For BMRB entry 17835: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.825 2.082 RESID 2 (L): HA 4.299 4.299 4.415 -0.116 RESID 2 (L): C 177.892 177.892 178.187 -0.295 RESID 2 (L): CA 55.749 55.749 54.551 1.198 RESID 2 (L): CB 42.001 42.001 42.764 -0.763 RESID 2 (L): H 8.636 8.636 8.300 0.336 RESID 3 (E): N 122.649 122.649 122.342 0.307 RESID 3 (E): HA 4.172 4.172 3.965 0.207 RESID 3 (E): C 177.481 177.481 178.520 -1.039 RESID 3 (E): CA 58.106 58.106 60.114 -2.008 RESID 3 (E): CB 28.874 28.874 29.759 -0.885 RESID 3 (E): H 8.594 8.594 8.992 -0.398 RESID 4 (A): N 121.929 121.929 119.598 2.331 RESID 4 (A): HA 3.944 3.944 4.187 -0.243 RESID 4 (A): C 180.419 180.419 179.734 0.685 RESID 4 (A): CA 55.686 55.686 55.146 0.540 RESID 4 (A): CB 18.587 18.587 18.187 0.400 RESID 4 (A): H 8.744 8.744 8.444 0.300 RESID 5 (D): N 117.514 117.514 119.489 -1.975 RESID 5 (D): HA 4.482 4.482 4.539 -0.057 RESID 5 (D): C 178.010 178.010 178.053 -0.043 RESID 5 (D): CA 56.603 56.603 56.729 -0.126 RESID 5 (D): CB 40.353 40.353 41.043 -0.690 RESID 5 (D): H 8.071 8.071 7.651 0.420 RESID 6 (L): N 122.640 122.640 121.812 0.828 RESID 6 (L): HA 4.165 4.165 4.118 0.047 RESID 6 (L): C 178.699 178.699 178.628 0.071 RESID 6 (L): CA 57.986 57.986 58.361 -0.376 RESID 6 (L): CB 41.675 41.675 42.210 -0.535 RESID 6 (L): H 7.713 7.713 8.419 -0.706 RESID 7 (V): N 119.303 119.303 115.796 3.507 RESID 7 (V): HA 4.025 4.025 3.875 0.150 RESID 7 (V): C 178.570 178.570 178.171 0.399 RESID 7 (V): CA 65.683 65.683 66.441 -0.758 RESID 7 (V): CB 31.841 31.841 30.648 1.193 RESID 7 (V): H 8.115 8.115 8.370 -0.255 RESID 8 (S): N 113.146 113.146 118.654 -5.508 RESID 8 (S): HA 4.042 4.042 4.238 -0.196 RESID 8 (S): C 176.364 176.364 176.759 -0.395 RESID 8 (S): CA 62.600 62.600 62.964 -0.364 RESID 8 (S): CB 61.596 61.596 63.006 -1.410 RESID 8 (S): H 7.796 7.796 8.017 -0.221 RESID 9 (K): N 121.690 121.690 121.748 -0.058 RESID 9 (K): HA 4.044 4.044 3.983 0.061 RESID 9 (K): C 180.048 180.048 178.876 1.172 RESID 9 (K): CA 60.002 60.002 59.745 0.257 RESID 9 (K): CB 32.839 32.839 32.395 0.444 RESID 9 (K): H 7.754 7.754 8.315 -0.561 RESID 10 (M): N 119.794 119.794 118.726 1.068 RESID 10 (M): HA 4.420 4.420 4.162 0.258 RESID 10 (M): C 178.151 178.151 178.329 -0.178 RESID 10 (M): CA 57.095 57.095 59.062 -1.967 RESID 10 (M): CB 31.599 31.599 32.698 -1.099 RESID 10 (M): H 8.451 8.451 8.389 0.062 RESID 11 (L): N 122.035 122.035 122.316 -0.281 RESID 11 (L): HA 4.207 4.207 4.131 0.076 RESID 11 (L): C 178.526 178.526 177.917 0.609 RESID 11 (L): CA 58.178 58.178 59.000 -0.822 RESID 11 (L): CB 42.148 42.148 41.663 0.485 RESID 11 (L): H 9.301 9.301 8.729 0.572 RESID 12 (R): N 118.150 118.150 119.413 -1.263 RESID 12 (R): HA 3.839 3.839 3.865 -0.026 RESID 12 (R): C 177.951 177.951 178.398 -0.447 RESID 12 (R): CA 60.500 60.500 59.312 1.188 RESID 12 (R): CB 29.966 29.966 29.813 0.153 RESID 12 (R): H 8.248 8.248 8.519 -0.271 RESID 13 (A): N 120.291 120.291 121.366 -1.075 RESID 13 (A): HA 4.150 4.150 4.104 0.046 RESID 13 (A): C 181.072 181.072 179.858 1.214 RESID 13 (A): CA 55.371 55.371 54.975 0.396 RESID 13 (A): CB 17.845 17.845 18.146 -0.301 RESID 13 (A): H 7.587 7.587 8.167 -0.580 RESID 14 (V): N 119.183 119.183 119.618 -0.435 RESID 14 (V): HA 3.858 3.858 3.353 0.505 RESID 14 (V): C 178.531 178.531 177.896 0.635 RESID 14 (V): CA 65.552 65.552 67.441 -1.889 RESID 14 (V): CB 32.190 32.190 31.515 0.674 RESID 14 (V): H 8.324 8.324 8.040 0.284 RESID 15 (L): N 120.498 120.498 118.897 1.601 RESID 15 (L): HA 3.985 3.985 3.947 0.038 RESID 15 (L): C 179.935 179.935 179.134 0.801 RESID 15 (L): CA 58.474 58.474 57.650 0.824 RESID 15 (L): CB 41.885 41.885 41.307 0.578 RESID 15 (L): H 8.388 8.388 7.981 0.407 RESID 16 (Q): N 117.835 117.835 117.339 0.496 RESID 16 (Q): HA 3.981 3.981 4.061 -0.080 RESID 16 (Q): C 177.304 177.304 179.149 -1.845 RESID 16 (Q): CA 58.668 58.668 58.474 0.194 RESID 16 (Q): CB 28.274 28.274 28.342 -0.068 RESID 16 (Q): H 8.689 8.689 8.312 0.377 RESID 17 (S): N 111.043 111.043 117.015 -5.972 RESID 17 (S): HA 4.386 4.386 4.342 0.044 RESID 17 (S): C 173.630 173.630 176.485 -2.855 RESID 17 (S): CA 59.252 59.252 61.238 -1.986 RESID 17 (S): CB 63.600 63.600 63.658 -0.058 RESID 17 (S): H 7.461 7.461 7.999 -0.538 RESID 18 (H): N 121.324 121.324 120.538 0.786 RESID 18 (H): HA 4.824 4.824 4.815 0.009 RESID 18 (H): C 174.835 174.835 175.233 -0.398 RESID 18 (H): CA 54.386 54.386 52.865 1.521 RESID 18 (H): CB 28.657 28.657 27.555 1.102 RESID 18 (H): H 7.692 7.692 8.165 -0.473 RESID 19 (K): N 123.925 123.925 121.143 2.782 RESID 19 (K): HA 4.161 4.161 4.146 0.015 RESID 19 (K): C 177.562 177.562 177.515 0.047 RESID 19 (K): CA 59.316 59.316 58.227 1.089 RESID 19 (K): CB 32.202 32.202 31.867 0.335 RESID 19 (K): H 8.809 8.809 7.649 1.160 RESID 20 (N): N 115.473 115.473 116.308 -0.835 RESID 20 (N): HA 5.073 5.073 4.690 0.383 RESID 20 (N): C 174.783 174.783 175.933 -1.150 RESID 20 (N): CA 52.835 52.835 53.570 -0.735 RESID 20 (N): CB 38.540 38.540 39.009 -0.469 RESID 20 (N): H 8.784 8.784 8.154 0.630 RESID 21 (G): N 107.402 107.402 108.533 -1.131 RESID 21 (G): C 172.572 172.572 172.883 -0.311 RESID 21 (G): CA 44.739 44.739 44.530 0.209 RESID 21 (G): H 7.743 7.743 7.944 -0.201 RESID 22 (I): N 117.796 117.796 115.833 1.963 RESID 22 (I): HA 4.272 4.272 4.663 -0.391 RESID 22 (I): C 175.452 175.452 174.968 0.484 RESID 22 (I): CA 59.468 59.468 59.199 0.269 RESID 22 (I): CB 41.833 41.833 40.725 1.108 RESID 22 (I): H 8.509 8.509 7.945 0.564 RESID 23 (V): N 124.597 124.597 122.444 2.153 RESID 23 (V): HA 4.585 4.585 4.387 0.198 RESID 23 (V): C 177.566 177.566 177.536 0.030 RESID 23 (V): CA 62.227 62.227 62.050 0.177 RESID 23 (V): CB 31.945 31.945 32.151 -0.207 RESID 23 (V): H 8.524 8.524 8.401 0.123 RESID 24 (L): N 124.858 124.858 121.292 3.566 RESID 24 (L): HA 4.011 4.011 4.304 -0.293 RESID 24 (L): C 175.569 175.569 176.555 -0.986 RESID 24 (L): CA 60.394 60.394 58.862 1.532 RESID 24 (L): CB 39.402 39.402 39.007 0.395 RESID 24 (L): H 8.816 8.816 8.720 0.096 RESID 25 (P): HA 4.401 4.401 4.292 0.109 RESID 25 (P): C 177.600 177.600 179.039 -1.439 RESID 25 (P): CA 65.549 65.549 65.489 0.060 RESID 25 (P): CB 31.458 31.458 30.893 0.565 RESID 26 (R): N 115.136 115.136 119.247 -4.111 RESID 26 (R): HA 4.511 4.511 4.076 0.435 RESID 26 (R): C 177.152 177.152 178.196 -1.044 RESID 26 (R): CA 55.853 55.853 59.390 -3.537 RESID 26 (R): CB 30.981 30.981 29.843 1.138 RESID 26 (R): H 7.869 7.869 7.705 0.164 RESID 27 (L): N 122.984 122.984 121.627 1.357 RESID 27 (L): HA 3.842 3.842 3.984 -0.142 RESID 27 (L): C 177.872 177.872 178.386 -0.514 RESID 27 (L): CA 59.458 59.458 58.354 1.104 RESID 27 (L): CB 42.326 42.326 41.688 0.638 RESID 27 (L): H 7.870 7.870 8.603 -0.733 RESID 28 (Q): N 117.382 117.382 117.783 -0.401 RESID 28 (Q): HA 4.689 4.689 4.004 0.685 RESID 28 (Q): C 178.888 178.888 179.013 -0.125 RESID 28 (Q): CA 60.243 60.243 59.727 0.516 RESID 28 (Q): CB 27.811 27.811 28.272 -0.461 RESID 28 (Q): H 9.217 9.217 7.969 1.248 RESID 29 (G): N 105.066 105.066 107.859 -2.793 RESID 29 (G): C 177.579 177.579 176.556 1.023 RESID 29 (G): CA 47.254 47.254 47.263 -0.009 RESID 29 (G): H 8.680 8.680 8.203 0.477 RESID 30 (E): N 121.593 121.593 123.030 -1.437 RESID 30 (E): HA 4.274 4.274 4.184 0.090 RESID 30 (E): C 179.316 179.316 178.957 0.359 RESID 30 (E): CA 59.068 59.068 58.614 0.454 RESID 30 (E): CB 29.077 29.077 29.330 -0.253 RESID 30 (E): H 8.063 8.063 8.192 -0.129 RESID 31 (Y): N 123.143 123.143 122.254 0.889 RESID 31 (Y): HA 4.083 4.083 4.061 0.022 RESID 31 (Y): C 178.379 178.379 177.272 1.107 RESID 31 (Y): CA 62.406 62.406 61.675 0.730 RESID 31 (Y): CB 39.405 39.405 38.519 0.886 RESID 31 (Y): H 9.063 9.063 8.948 0.115 RESID 32 (R): N 123.458 123.458 119.375 4.083 RESID 32 (R): HA 4.281 4.281 3.887 0.394 RESID 32 (R): C 180.186 180.186 179.003 1.183 RESID 32 (R): CA 58.908 58.908 58.649 0.259 RESID 32 (R): CB 29.708 29.708 29.285 0.423 RESID 32 (R): H 9.321 9.321 8.396 0.925 RESID 33 (S): N 116.071 116.071 115.778 0.293 RESID 33 (S): HA 4.048 4.048 4.100 -0.052 RESID 33 (S): C 175.063 175.063 175.679 -0.616 RESID 33 (S): CA 61.856 61.856 61.012 0.844 RESID 33 (S): CB 62.779 62.779 63.002 -0.223 RESID 33 (S): H 8.078 8.078 7.876 0.202 RESID 34 (L): N 118.571 118.571 122.135 -3.564 RESID 34 (L): HA 4.342 4.342 4.205 0.137 RESID 34 (L): C 178.400 178.400 178.167 0.233 RESID 34 (L): CA 57.073 57.073 57.150 -0.076 RESID 34 (L): CB 43.132 43.132 42.377 0.755 RESID 34 (L): H 7.167 7.167 7.537 -0.370 RESID 35 (T): N 106.425 106.425 109.452 -3.027 RESID 35 (T): HA 4.163 4.163 4.181 -0.018 RESID 35 (T): C 176.259 176.259 175.734 0.525 RESID 35 (T): CA 62.637 62.637 62.377 0.261 RESID 35 (T): CB 71.659 71.659 69.207 2.452 RESID 35 (T): H 8.168 8.168 7.817 0.351 RESID 36 (G): N 112.162 112.162 109.564 2.598 RESID 36 (G): C 172.464 172.464 173.215 -0.751 RESID 36 (G): CA 45.225 45.225 45.038 0.187 RESID 36 (G): H 8.759 8.759 7.663 1.096 RESID 37 (D): N 121.106 121.106 118.967 2.139 RESID 37 (D): HA 4.733 4.733 4.706 0.027 RESID 37 (D): C 173.861 173.861 174.006 -0.145 RESID 37 (D): CA 52.159 52.159 52.122 0.037 RESID 37 (D): CB 44.573 44.573 43.017 1.556 RESID 37 (D): H 8.414 8.414 7.464 0.950 RESID 38 (W): N 115.206 115.206 119.958 -4.752 RESID 38 (W): HA 5.107 5.107 4.921 0.186 RESID 38 (W): C 177.125 177.125 177.690 -0.565 RESID 38 (W): CA 54.889 54.889 56.370 -1.481 RESID 38 (W): CB 31.592 31.592 30.833 0.759 RESID 38 (W): H 8.016 8.016 8.246 -0.230 RESID 39 (I): N 123.723 123.723 122.715 1.008 RESID 39 (I): HA 3.512 3.512 3.573 -0.061 RESID 39 (I): C 177.199 177.199 175.671 1.528 RESID 39 (I): CA 60.467 60.467 60.385 0.082 RESID 39 (I): CB 38.133 38.133 36.800 1.333 RESID 39 (I): H 10.079 10.079 9.354 0.725 RESID 40 (P): HA 4.600 4.600 4.775 -0.175 RESID 40 (P): C 174.997 174.997 176.864 -1.867 RESID 40 (P): CA 62.511 62.511 62.335 0.176 RESID 40 (P): CB 27.857 27.857 29.545 -1.688 RESID 41 (F): N 118.808 118.808 120.082 -1.274 RESID 41 (F): HA 3.737 3.737 4.194 -0.457 RESID 41 (F): C 175.891 175.891 176.728 -0.837 RESID 41 (F): CA 60.911 60.911 61.863 -0.952 RESID 41 (F): CB 38.412 38.412 37.591 0.821 RESID 41 (F): H 7.647 7.647 7.908 -0.261 RESID 42 (K): N 123.543 123.543 119.790 3.753 RESID 42 (K): HA 4.763 4.763 4.084 0.679 RESID 42 (K): C 181.828 181.828 178.679 3.149 RESID 42 (K): CA 58.959 58.959 58.559 0.400 RESID 42 (K): CB 31.599 31.599 31.552 0.047 RESID 42 (K): H 7.387 7.387 7.226 0.161 RESID 43 (Q): N 123.171 123.171 118.367 4.804 RESID 43 (Q): HA 3.896 3.896 4.000 -0.104 RESID 43 (Q): C 178.167 178.167 177.972 0.195 RESID 43 (Q): CA 59.066 59.066 58.429 0.637 RESID 43 (Q): CB 27.702 27.702 28.254 -0.552 RESID 43 (Q): H 8.567 8.567 7.866 0.701 RESID 44 (L): N 116.472 116.472 118.295 -1.823 RESID 44 (L): HA 4.255 4.255 4.214 0.041 RESID 44 (L): C 176.103 176.103 178.049 -1.946 RESID 44 (L): CA 55.308 55.308 55.917 -0.609 RESID 44 (L): CB 41.374 41.374 42.867 -1.493 RESID 44 (L): H 7.544 7.544 8.223 -0.679 RESID 45 (G): N 104.932 104.932 103.918 1.014 RESID 45 (G): C 173.844 173.844 174.415 -0.571 RESID 45 (G): CA 44.826 44.826 44.415 0.411 RESID 45 (G): H 7.741 7.741 7.848 -0.107 RESID 46 (Y): N 119.946 119.946 121.007 -1.061 RESID 46 (Y): HA 4.839 4.839 4.858 -0.019 RESID 46 (Y): C 174.575 174.575 174.965 -0.390 RESID 46 (Y): CA 56.349 56.349 56.080 0.269 RESID 46 (Y): CB 41.464 41.464 38.432 3.032 RESID 46 (Y): H 8.332 8.332 7.980 0.352 RESID 47 (P): HA 4.556 4.556 4.464 0.092 RESID 47 (P): C 177.125 177.125 176.900 0.225 RESID 47 (P): CA 64.115 64.115 64.532 -0.417 RESID 47 (P): CB 32.152 32.152 31.912 0.240 RESID 48 (T): N 105.643 105.643 107.459 -1.816 RESID 48 (T): HA 4.129 4.129 4.362 -0.233 RESID 48 (T): C 173.270 173.270 174.708 -1.438 RESID 48 (T): CA 58.738 58.738 59.859 -1.121 RESID 48 (T): CB 73.254 73.254 71.573 1.681 RESID 48 (T): H 6.939 6.939 7.510 -0.571 RESID 49 (L): N 121.743 121.743 122.755 -1.012 RESID 49 (L): HA 3.325 3.325 3.845 -0.520 RESID 49 (L): C 178.195 178.195 178.694 -0.499 RESID 49 (L): CA 57.551 57.551 57.787 -0.236 RESID 49 (L): CB 40.517 40.517 40.519 -0.002 RESID 49 (L): H 7.849 7.849 8.142 -0.293 RESID 50 (E): N 118.706 118.706 118.833 -0.127 RESID 50 (E): HA 3.411 3.411 3.878 -0.467 RESID 50 (E): C 176.853 176.853 178.532 -1.679 RESID 50 (E): CA 60.720 60.720 59.393 1.327 RESID 50 (E): CB 28.696 28.696 28.765 -0.069 RESID 50 (E): H 8.981 8.981 8.739 0.242 RESID 51 (A): N 119.673 119.673 122.587 -2.914 RESID 51 (A): HA 3.885 3.885 4.032 -0.147 RESID 51 (A): C 180.232 180.232 179.397 0.835 RESID 51 (A): CA 55.127 55.127 55.000 0.127 RESID 51 (A): CB 18.345 18.345 18.472 -0.127 RESID 51 (A): H 8.001 8.001 7.802 0.199 RESID 52 (Y): N 117.474 117.474 120.187 -2.713 RESID 52 (Y): HA 2.898 2.898 3.230 -0.332 RESID 52 (Y): C 178.563 178.563 177.121 1.442 RESID 52 (Y): CA 59.876 59.876 61.097 -1.221 RESID 52 (Y): CB 37.365 37.365 38.234 -0.869 RESID 52 (Y): H 7.218 7.218 7.924 -0.706 RESID 53 (L): N 121.106 121.106 117.269 3.837 RESID 53 (L): HA 3.221 3.221 3.713 -0.492 RESID 53 (L): C 179.706 179.706 179.245 0.461 RESID 53 (L): CA 57.334 57.334 57.245 0.089 RESID 53 (L): CB 40.788 40.788 41.629 -0.841 RESID 53 (L): H 8.440 8.440 7.811 0.629 RESID 54 (R): N 116.303 116.303 120.338 -4.035 RESID 54 (R): HA 3.722 3.722 4.005 -0.283 RESID 54 (R): C 176.071 176.071 177.807 -1.736 RESID 54 (R): CA 58.463 58.463 58.669 -0.205 RESID 54 (R): CB 29.735 29.735 29.893 -0.158 RESID 54 (R): H 7.998 7.998 8.607 -0.609 RESID 55 (S): N 115.365 115.365 112.874 2.491 RESID 55 (S): HA 4.357 4.357 4.404 -0.047 RESID 55 (S): C 173.970 173.970 173.935 0.035 RESID 55 (S): CA 59.762 59.762 59.904 -0.141 RESID 55 (S): CB 63.886 63.886 63.417 0.469 RESID 55 (S): H 7.491 7.491 7.603 -0.112 RESID 56 (V): N 113.059 113.059 120.712 -7.653 RESID 56 (V): HA 5.090 5.090 4.569 0.521 RESID 56 (V): C 174.276 174.276 173.925 0.351 RESID 56 (V): CA 58.444 58.444 58.716 -0.272 RESID 56 (V): CB 31.559 31.559 32.726 -1.167 RESID 56 (V): H 6.729 6.729 7.061 -0.332 RESID 57 (P): HA 4.902 4.902 4.770 0.132 RESID 57 (P): C 177.563 177.563 177.289 0.274 RESID 57 (P): CA 64.541 64.541 64.488 0.053 RESID 57 (P): CB 31.768 31.768 31.646 0.122 RESID 58 (A): N 120.004 120.004 120.104 -0.100 RESID 58 (A): HA 4.327 4.327 4.287 0.040 RESID 58 (A): C 177.191 177.191 177.839 -0.648 RESID 58 (A): CA 52.795 52.795 53.520 -0.725 RESID 58 (A): CB 18.427 18.427 19.354 -0.927 RESID 58 (A): H 8.397 8.397 8.053 0.344 RESID 59 (V): N 116.635 116.635 113.214 3.421 RESID 59 (V): HA 4.032 4.032 4.388 -0.356 RESID 59 (V): C 174.238 174.238 175.085 -0.847 RESID 59 (V): CA 63.741 63.741 62.793 0.948 RESID 59 (V): CB 34.115 34.115 34.912 -0.797 RESID 59 (V): H 8.080 8.080 7.686 0.394 RESID 60 (V): N 117.153 117.153 119.406 -2.253 RESID 60 (V): HA 4.911 4.911 4.638 0.273 RESID 60 (V): C 172.258 172.258 173.750 -1.492 RESID 60 (V): CA 59.006 59.006 60.962 -1.956 RESID 60 (V): CB 35.461 35.461 36.358 -0.897 RESID 60 (V): H 7.791 7.791 8.145 -0.354 RESID 61 (R): N 129.658 129.658 121.370 8.288 RESID 61 (R): HA 4.727 4.727 4.710 0.017 RESID 61 (R): C 174.437 174.437 173.597 0.840 RESID 61 (R): CA 54.117 54.117 55.450 -1.333 RESID 61 (R): CB 32.754 32.754 34.279 -1.525 RESID 61 (R): H 9.208 9.208 8.993 0.215 RESID 62 (I): N 125.775 125.775 118.436 7.339 RESID 62 (I): HA 4.917 4.917 5.355 -0.438 RESID 62 (I): C 175.842 175.842 174.496 1.346 RESID 62 (I): CA 59.545 59.545 59.794 -0.249 RESID 62 (I): CB 39.645 39.645 42.365 -2.720 RESID 62 (I): H 8.736 8.736 8.318 0.418 RESID 63 (E): N 127.114 127.114 123.073 4.041 RESID 63 (E): HA 4.677 4.677 4.740 -0.063 RESID 63 (E): C 174.409 174.409 175.373 -0.964 RESID 63 (E): CA 54.791 54.791 55.219 -0.428 RESID 63 (E): CB 33.078 33.078 32.584 0.494 RESID 63 (E): H 9.197 9.197 9.089 0.108 RESID 64 (A): N 127.913 127.913 129.780 -1.867 RESID 64 (A): HA 5.026 5.026 4.630 0.396 RESID 64 (A): C 177.717 177.717 177.040 0.677 RESID 64 (A): CA 51.070 51.070 51.934 -0.864 RESID 64 (A): CB 19.550 19.550 19.073 0.477 RESID 64 (A): H 8.779 8.779 8.637 0.142 RESID 65 (S): N 119.364 119.364 119.586 -0.222 RESID 65 (S): HA 4.665 4.665 4.487 0.178 RESID 65 (S): C 176.518 176.518 176.638 -0.120 RESID 65 (S): CA 57.096 57.096 56.743 0.353 RESID 65 (S): CB 65.234 65.234 64.451 0.783 RESID 65 (S): H 8.951 8.951 8.520 0.431 RESID 66 (R): N 123.143 123.143 126.241 -3.098 RESID 66 (R): HA 4.153 4.153 4.188 -0.035 RESID 66 (R): C 177.356 177.356 176.502 0.854 RESID 66 (R): CA 58.973 58.973 58.302 0.671 RESID 66 (R): CB 29.659 29.659 28.930 0.729 RESID 66 (R): H 9.075 9.075 8.938 0.137 RESID 67 (S): N 112.081 112.081 114.957 -2.876 RESID 67 (S): HA 4.416 4.416 4.379 0.037 RESID 67 (S): C 175.146 175.146 175.419 -0.273 RESID 67 (S): CA 58.413 58.413 58.516 -0.103 RESID 67 (S): CB 63.477 63.477 63.713 -0.236 RESID 67 (S): H 8.083 8.083 7.741 0.342 RESID 68 (G): N 110.519 110.519 108.760 1.759 RESID 68 (G): C 174.116 174.116 174.250 -0.134 RESID 68 (G): CA 45.114 45.114 45.175 -0.061 RESID 68 (G): H 7.974 7.974 7.872 0.102 RESID 69 (E): N 120.663 120.663 119.814 0.849 RESID 69 (E): HA 4.289 4.289 4.422 -0.133 RESID 69 (E): C 175.352 175.352 175.140 0.212 RESID 69 (E): CA 56.082 56.082 56.156 -0.074 RESID 69 (E): CB 30.517 30.517 30.507 0.010 RESID 69 (E): H 7.630 7.630 8.034 -0.404 RESID 70 (I): N 125.775 125.775 121.415 4.360 RESID 70 (I): HA 4.367 4.367 4.934 -0.567 RESID 70 (I): C 174.613 174.613 173.772 0.841 RESID 70 (I): CA 60.876 60.876 59.263 1.613 RESID 70 (I): CB 37.465 37.465 41.309 -3.844 RESID 70 (I): H 8.753 8.753 8.373 0.380 RESID 71 (V): N 128.300 128.300 128.009 0.291 RESID 71 (V): HA 4.153 4.153 4.411 -0.258 RESID 71 (V): C 173.544 173.544 174.768 -1.224 RESID 71 (V): CA 61.736 61.736 60.020 1.716 RESID 71 (V): CB 33.763 33.763 32.785 0.979 RESID 71 (V): H 8.724 8.724 8.878 -0.154 RESID 72 (C): N 122.823 122.823 124.781 -1.958 RESID 72 (C): HA 4.948 4.948 4.963 -0.015 RESID 72 (C): C 173.200 173.200 173.680 -0.480 RESID 72 (C): CA 57.176 57.176 57.650 -0.474 RESID 72 (C): CB 29.712 29.712 30.224 -0.512 RESID 72 (C): H 8.200 8.200 8.666 -0.466 RESID 73 (Y): N 119.584 119.584 119.631 -0.047 RESID 73 (Y): HA 5.013 5.013 4.793 0.220 RESID 73 (Y): C 175.779 175.779 174.878 0.901 RESID 73 (Y): CA 56.289 56.289 57.008 -0.719 RESID 73 (Y): CB 42.505 42.505 43.083 -0.578 RESID 73 (Y): H 9.265 9.265 9.281 -0.016 RESID 74 (A): N 122.844 122.844 122.065 0.779 RESID 74 (A): HA 4.423 4.423 4.632 -0.209 RESID 74 (A): C 177.907 177.907 175.628 2.279 RESID 74 (A): CA 52.151 52.151 51.338 0.813 RESID 74 (A): CB 18.915 18.915 20.968 -2.054 RESID 74 (A): H 9.145 9.145 8.903 0.242 RESID 75 (V): N 123.434 123.434 117.097 6.337 RESID 75 (V): HA 3.826 3.826 4.293 -0.467 RESID 75 (V): C 174.995 174.995 174.803 0.192 RESID 75 (V): CA 63.379 63.379 62.356 1.023 RESID 75 (V): CB 32.715 32.715 34.626 -1.911 RESID 75 (V): H 7.894 7.894 8.491 -0.597 N HA C CA CB H RESID 3 (E): 0.307 0.207 -1.039 -2.008 -0.885 -0.398 RESID 4 (A): 2.331 -0.243 0.685 0.540 0.400 0.300 RESID 5 (D): -1.975 -0.057 -0.043 -0.126 -0.690 0.420 RESID 6 (L): 0.828 0.047 0.071 -0.376 -0.535 -0.706 RESID 7 (V): 3.507 0.150 0.399 -0.758 1.193 -0.255 RESID 8 (S): -5.508 -0.196 -0.395 -0.364 -1.410 -0.221 RESID 9 (K): -0.058 0.061 1.172 0.257 0.444 -0.561 RESID 10 (M): 1.068 0.258 -0.178 -1.967 -1.099 0.062 RESID 11 (L): -0.281 0.076 0.609 -0.822 0.485 0.572 RESID 12 (R): -1.263 -0.026 -0.447 1.188 0.153 -0.271 RESID 13 (A): -1.075 0.046 1.214 0.396 -0.301 -0.580 RESID 14 (V): -0.435 0.505 0.635 -1.889 0.674 0.284 RESID 15 (L): 1.601 0.038 0.801 0.824 0.578 0.407 RESID 16 (Q): 0.496 -0.080 -1.845 0.194 -0.068 0.377 RESID 17 (S): -5.972 0.044 -2.855 -1.986 -0.058 -0.538 RESID 18 (H): 0.786 0.009 -0.398 1.521 1.102 -0.473 RESID 19 (K): 2.782 0.015 0.047 1.089 0.335 1.160 RESID 20 (N): -0.835 0.383 -1.150 -0.735 -0.469 0.630 RESID 21 (G): -1.131 ----- -0.311 0.209 ----- -0.201 RESID 22 (I): 1.963 -0.391 0.484 0.269 1.108 0.564 RESID 23 (V): 2.153 0.198 0.030 0.177 -0.207 0.123 RESID 24 (L): 3.566 -0.293 -0.986 1.532 0.395 0.096 RESID 25 (P): ----- 0.109 -1.439 0.060 0.565 ----- RESID 26 (R): -4.111 0.435 -1.044 -3.537 1.138 0.164 RESID 27 (L): 1.357 -0.142 -0.514 1.104 0.638 -0.733 RESID 28 (Q): -0.401 0.685 -0.125 0.516 -0.461 1.248 RESID 29 (G): -2.793 ----- 1.023 -0.009 ----- 0.477 RESID 30 (E): -1.437 0.090 0.359 0.454 -0.253 -0.129 RESID 31 (Y): 0.889 0.022 1.107 0.730 0.886 0.115 RESID 32 (R): 4.083 0.394 1.183 0.259 0.423 0.925 RESID 33 (S): 0.293 -0.052 -0.616 0.844 -0.223 0.202 RESID 34 (L): -3.564 0.137 0.233 -0.076 0.755 -0.370 RESID 35 (T): -3.027 -0.018 0.525 0.261 2.452 0.351 RESID 36 (G): 2.598 ----- -0.751 0.187 ----- 1.096 RESID 37 (D): 2.139 0.027 -0.145 0.037 1.556 0.950 RESID 38 (W): -4.752 0.186 -0.565 -1.481 0.759 -0.230 RESID 39 (I): 1.008 -0.061 1.528 0.082 1.333 0.725 RESID 40 (P): ----- -0.175 -1.867 0.176 -1.688 ----- RESID 41 (F): -1.274 -0.457 -0.837 -0.952 0.821 -0.261 RESID 42 (K): 3.753 0.679 3.149 0.400 0.047 0.161 RESID 43 (Q): 4.804 -0.104 0.195 0.637 -0.552 0.701 RESID 44 (L): -1.823 0.041 -1.946 -0.609 -1.493 -0.679 RESID 45 (G): 1.014 ----- -0.571 0.411 ----- -0.107 RESID 46 (Y): -1.061 -0.019 -0.390 0.269 3.032 0.352 RESID 47 (P): ----- 0.092 0.225 -0.417 0.240 ----- RESID 48 (T): -1.816 -0.233 -1.438 -1.121 1.681 -0.571 RESID 49 (L): -1.012 -0.520 -0.499 -0.236 -0.002 -0.293 RESID 50 (E): -0.127 -0.467 -1.679 1.327 -0.069 0.242 RESID 51 (A): -2.914 -0.147 0.835 0.127 -0.127 0.199 RESID 52 (Y): -2.713 -0.332 1.442 -1.221 -0.869 -0.706 RESID 53 (L): 3.837 -0.492 0.461 0.089 -0.841 0.629 RESID 54 (R): -4.035 -0.283 -1.736 -0.205 -0.158 -0.609 RESID 55 (S): 2.491 -0.047 0.035 -0.141 0.469 -0.112 RESID 56 (V): -7.653 0.521 0.351 -0.272 -1.167 -0.332 RESID 57 (P): ----- 0.132 0.274 0.053 0.122 ----- RESID 58 (A): -0.100 0.040 -0.648 -0.725 -0.927 0.344 RESID 59 (V): 3.421 -0.356 -0.847 0.948 -0.797 0.394 RESID 60 (V): -2.253 0.273 -1.492 -1.956 -0.897 -0.354 RESID 61 (R): 8.288 0.017 0.840 -1.333 -1.525 0.215 RESID 62 (I): 7.339 -0.438 1.346 -0.249 -2.720 0.418 RESID 63 (E): 4.041 -0.063 -0.964 -0.428 0.494 0.108 RESID 64 (A): -1.867 0.396 0.677 -0.864 0.477 0.142 RESID 65 (S): -0.222 0.178 -0.120 0.353 0.783 0.431 RESID 66 (R): -3.098 -0.035 0.854 0.671 0.729 0.137 RESID 67 (S): -2.876 0.037 -0.273 -0.103 -0.236 0.342 RESID 68 (G): 1.759 ----- -0.134 -0.061 ----- 0.102 RESID 69 (E): 0.849 -0.133 0.212 -0.074 0.010 -0.404 RESID 70 (I): 4.360 -0.567 0.841 1.613 -3.844 0.380 RESID 71 (V): 0.291 -0.258 -1.224 1.716 0.979 -0.154 RESID 72 (C): -1.958 -0.015 -0.480 -0.474 -0.512 -0.466 RESID 73 (Y): -0.047 0.220 0.901 -0.719 -0.578 -0.016 RESID 74 (A): 0.779 -0.209 2.279 0.813 -2.054 0.242 RESID 75 (V): 6.337 -0.467 0.192 1.023 -1.911 -0.597 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 70 Average Difference: -0.196 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 79 Average Difference: -0.030 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 74 Average Difference: 0.069 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 74 Average Difference: 0.051 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 69 Average Difference: 0.045 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 70 Average Difference: -0.083 +/- 0.481 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.014 2.893 RESID 2 (L): HA 4.299 4.299 4.444 -0.145 RESID 2 (L): C 177.892 177.892 177.850 0.042 RESID 2 (L): CA 55.749 55.749 54.470 1.279 RESID 2 (L): CB 42.001 42.001 42.551 -0.550 RESID 2 (L): H 8.636 8.636 8.395 0.241 RESID 3 (E): N 122.649 122.649 122.100 0.549 RESID 3 (E): HA 4.172 4.172 3.959 0.213 RESID 3 (E): C 177.481 177.481 178.537 -1.056 RESID 3 (E): CA 58.106 58.106 60.054 -1.948 RESID 3 (E): CB 28.874 28.874 29.725 -0.851 RESID 3 (E): H 8.594 8.594 8.961 -0.367 RESID 4 (A): N 121.929 121.929 121.352 0.577 RESID 4 (A): HA 3.944 3.944 4.185 -0.241 RESID 4 (A): C 180.419 180.419 179.420 0.999 RESID 4 (A): CA 55.686 55.686 55.064 0.622 RESID 4 (A): CB 18.587 18.587 18.016 0.571 RESID 4 (A): H 8.744 8.744 8.365 0.379 RESID 5 (D): N 117.514 117.514 119.662 -2.148 RESID 5 (D): HA 4.482 4.482 4.491 -0.009 RESID 5 (D): C 178.010 178.010 178.184 -0.174 RESID 5 (D): CA 56.603 56.603 56.798 -0.195 RESID 5 (D): CB 40.353 40.353 40.688 -0.335 RESID 5 (D): H 8.071 8.071 8.268 -0.198 RESID 6 (L): N 122.640 122.640 121.210 1.430 RESID 6 (L): HA 4.165 4.165 3.967 0.198 RESID 6 (L): C 178.699 178.699 178.483 0.216 RESID 6 (L): CA 57.986 57.986 58.338 -0.352 RESID 6 (L): CB 41.675 41.675 42.093 -0.418 RESID 6 (L): H 7.713 7.713 8.261 -0.548 RESID 7 (V): N 119.303 119.303 115.509 3.794 RESID 7 (V): HA 4.025 4.025 3.838 0.187 RESID 7 (V): C 178.570 178.570 177.883 0.687 RESID 7 (V): CA 65.683 65.683 66.684 -1.001 RESID 7 (V): CB 31.841 31.841 31.376 0.465 RESID 7 (V): H 8.115 8.115 7.948 0.167 RESID 8 (S): N 113.146 113.146 118.780 -5.634 RESID 8 (S): HA 4.042 4.042 4.310 -0.268 RESID 8 (S): C 176.364 176.364 176.765 -0.401 RESID 8 (S): CA 62.600 62.600 62.825 -0.225 RESID 8 (S): CB 61.596 61.596 63.115 -1.519 RESID 8 (S): H 7.796 7.796 8.210 -0.414 RESID 9 (K): N 121.690 121.690 122.450 -0.760 RESID 9 (K): HA 4.044 4.044 4.039 0.005 RESID 9 (K): C 180.048 180.048 179.221 0.827 RESID 9 (K): CA 60.002 60.002 59.595 0.407 RESID 9 (K): CB 32.839 32.839 32.406 0.433 RESID 9 (K): H 7.754 7.754 8.182 -0.428 RESID 10 (M): N 119.794 119.794 118.808 0.986 RESID 10 (M): HA 4.420 4.420 4.154 0.266 RESID 10 (M): C 178.151 178.151 178.447 -0.296 RESID 10 (M): CA 57.095 57.095 58.171 -1.076 RESID 10 (M): CB 31.599 31.599 31.995 -0.396 RESID 10 (M): H 8.451 8.451 8.390 0.061 RESID 11 (L): N 122.035 122.035 122.079 -0.044 RESID 11 (L): HA 4.207 4.207 4.127 0.080 RESID 11 (L): C 178.526 178.526 178.157 0.369 RESID 11 (L): CA 58.178 58.178 59.076 -0.898 RESID 11 (L): CB 42.148 42.148 41.735 0.413 RESID 11 (L): H 9.301 9.301 8.794 0.507 RESID 12 (R): N 118.150 118.150 119.337 -1.187 RESID 12 (R): HA 3.839 3.839 3.863 -0.024 RESID 12 (R): C 177.951 177.951 178.404 -0.453 RESID 12 (R): CA 60.500 60.500 59.257 1.243 RESID 12 (R): CB 29.966 29.966 29.782 0.184 RESID 12 (R): H 8.248 8.248 8.494 -0.246 RESID 13 (A): N 120.291 120.291 121.895 -1.604 RESID 13 (A): HA 4.150 4.150 4.039 0.111 RESID 13 (A): C 181.072 181.072 179.612 1.460 RESID 13 (A): CA 55.371 55.371 55.023 0.348 RESID 13 (A): CB 17.845 17.845 18.527 -0.682 RESID 13 (A): H 7.587 7.587 8.157 -0.570 RESID 14 (V): N 119.183 119.183 119.145 0.038 RESID 14 (V): HA 3.858 3.858 3.283 0.575 RESID 14 (V): C 178.531 178.531 177.893 0.638 RESID 14 (V): CA 65.552 65.552 66.856 -1.304 RESID 14 (V): CB 32.190 32.190 31.608 0.582 RESID 14 (V): H 8.324 8.324 8.030 0.294 RESID 15 (L): N 120.498 120.498 118.813 1.685 RESID 15 (L): HA 3.985 3.985 3.946 0.039 RESID 15 (L): C 179.935 179.935 178.973 0.962 RESID 15 (L): CA 58.474 58.474 57.666 0.808 RESID 15 (L): CB 41.885 41.885 41.464 0.421 RESID 15 (L): H 8.388 8.388 8.054 0.334 RESID 16 (Q): N 117.835 117.835 117.300 0.535 RESID 16 (Q): HA 3.981 3.981 4.060 -0.079 RESID 16 (Q): C 177.304 177.304 178.952 -1.648 RESID 16 (Q): CA 58.668 58.668 58.286 0.382 RESID 16 (Q): CB 28.274 28.274 28.410 -0.136 RESID 16 (Q): H 8.689 8.689 8.260 0.429 RESID 17 (S): N 111.043 111.043 116.053 -5.010 RESID 17 (S): HA 4.386 4.386 4.327 0.059 RESID 17 (S): C 173.630 173.630 176.459 -2.829 RESID 17 (S): CA 59.252 59.252 61.044 -1.792 RESID 17 (S): CB 63.600 63.600 63.645 -0.045 RESID 17 (S): H 7.461 7.461 8.011 -0.550 RESID 18 (H): N 121.324 121.324 119.827 1.497 RESID 18 (H): HA 4.824 4.824 4.809 0.015 RESID 18 (H): C 174.835 174.835 175.223 -0.388 RESID 18 (H): CA 54.386 54.386 52.712 1.673 RESID 18 (H): CB 28.657 28.657 27.238 1.419 RESID 18 (H): H 7.692 7.692 8.225 -0.533 RESID 19 (K): N 123.925 123.925 121.013 2.912 RESID 19 (K): HA 4.161 4.161 4.141 0.020 RESID 19 (K): C 177.562 177.562 177.555 0.007 RESID 19 (K): CA 59.316 59.316 58.449 0.867 RESID 19 (K): CB 32.202 32.202 31.921 0.281 RESID 19 (K): H 8.809 8.809 7.626 1.183 RESID 20 (N): N 115.473 115.473 116.788 -1.315 RESID 20 (N): HA 5.073 5.073 4.670 0.403 RESID 20 (N): C 174.783 174.783 175.593 -0.810 RESID 20 (N): CA 52.835 52.835 53.703 -0.868 RESID 20 (N): CB 38.540 38.540 39.010 -0.470 RESID 20 (N): H 8.784 8.784 8.275 0.509 RESID 21 (G): N 107.402 107.402 107.782 -0.380 RESID 21 (G): C 172.572 172.572 172.502 0.070 RESID 21 (G): CA 44.739 44.739 44.416 0.323 RESID 21 (G): H 7.743 7.743 7.867 -0.124 RESID 22 (I): N 117.796 117.796 116.099 1.697 RESID 22 (I): HA 4.272 4.272 4.674 -0.402 RESID 22 (I): C 175.452 175.452 174.465 0.987 RESID 22 (I): CA 59.468 59.468 59.044 0.424 RESID 22 (I): CB 41.833 41.833 40.333 1.500 RESID 22 (I): H 8.509 8.509 7.981 0.528 RESID 23 (V): N 124.597 124.597 121.358 3.239 RESID 23 (V): HA 4.585 4.585 4.483 0.102 RESID 23 (V): C 177.566 177.566 177.476 0.090 RESID 23 (V): CA 62.227 62.227 62.057 0.170 RESID 23 (V): CB 31.945 31.945 32.337 -0.392 RESID 23 (V): H 8.524 8.524 8.098 0.426 RESID 24 (L): N 124.858 124.858 120.966 3.892 RESID 24 (L): HA 4.011 4.011 4.267 -0.256 RESID 24 (L): C 175.569 175.569 176.672 -1.103 RESID 24 (L): CA 60.394 60.394 58.737 1.657 RESID 24 (L): CB 39.402 39.402 39.102 0.300 RESID 24 (L): H 8.816 8.816 8.636 0.180 RESID 25 (P): HA 4.401 4.401 4.275 0.126 RESID 25 (P): C 177.600 177.600 179.105 -1.505 RESID 25 (P): CA 65.549 65.549 65.626 -0.077 RESID 25 (P): CB 31.458 31.458 30.896 0.562 RESID 26 (R): N 115.136 115.136 119.239 -4.103 RESID 26 (R): HA 4.511 4.511 4.116 0.395 RESID 26 (R): C 177.152 177.152 178.222 -1.070 RESID 26 (R): CA 55.853 55.853 59.251 -3.398 RESID 26 (R): CB 30.981 30.981 29.939 1.042 RESID 26 (R): H 7.869 7.869 7.819 0.050 RESID 27 (L): N 122.984 122.984 121.753 1.231 RESID 27 (L): HA 3.842 3.842 3.981 -0.139 RESID 27 (L): C 177.872 177.872 178.518 -0.646 RESID 27 (L): CA 59.458 59.458 58.685 0.772 RESID 27 (L): CB 42.326 42.326 41.362 0.964 RESID 27 (L): H 7.870 7.870 8.632 -0.762 RESID 28 (Q): N 117.382 117.382 117.426 -0.044 RESID 28 (Q): HA 4.689 4.689 4.076 0.613 RESID 28 (Q): C 178.888 178.888 178.827 0.061 RESID 28 (Q): CA 60.243 60.243 59.593 0.650 RESID 28 (Q): CB 27.811 27.811 28.489 -0.678 RESID 28 (Q): H 9.217 9.217 7.898 1.319 RESID 29 (G): N 105.066 105.066 108.149 -3.083 RESID 29 (G): C 177.579 177.579 176.551 1.028 RESID 29 (G): CA 47.254 47.254 47.359 -0.105 RESID 29 (G): H 8.680 8.680 8.453 0.227 RESID 30 (E): N 121.593 121.593 122.825 -1.232 RESID 30 (E): HA 4.274 4.274 4.213 0.061 RESID 30 (E): C 179.316 179.316 178.853 0.463 RESID 30 (E): CA 59.068 59.068 58.439 0.629 RESID 30 (E): CB 29.077 29.077 29.347 -0.270 RESID 30 (E): H 8.063 8.063 8.429 -0.366 RESID 31 (Y): N 123.143 123.143 122.151 0.992 RESID 31 (Y): HA 4.083 4.083 4.053 0.030 RESID 31 (Y): C 178.379 178.379 177.157 1.222 RESID 31 (Y): CA 62.406 62.406 61.785 0.620 RESID 31 (Y): CB 39.405 39.405 38.407 0.998 RESID 31 (Y): H 9.063 9.063 8.777 0.286 RESID 32 (R): N 123.458 123.458 119.759 3.699 RESID 32 (R): HA 4.281 4.281 3.944 0.337 RESID 32 (R): C 180.186 180.186 178.966 1.220 RESID 32 (R): CA 58.908 58.908 59.189 -0.281 RESID 32 (R): CB 29.708 29.708 29.947 -0.239 RESID 32 (R): H 9.321 9.321 8.680 0.641 RESID 33 (S): N 116.071 116.071 116.117 -0.046 RESID 33 (S): HA 4.048 4.048 4.074 -0.026 RESID 33 (S): C 175.063 175.063 175.991 -0.928 RESID 33 (S): CA 61.856 61.856 61.192 0.664 RESID 33 (S): CB 62.779 62.779 63.056 -0.277 RESID 33 (S): H 8.078 8.078 7.901 0.177 RESID 34 (L): N 118.571 118.571 122.109 -3.538 RESID 34 (L): HA 4.342 4.342 4.176 0.166 RESID 34 (L): C 178.400 178.400 178.426 -0.026 RESID 34 (L): CA 57.073 57.073 57.283 -0.210 RESID 34 (L): CB 43.132 43.132 42.415 0.717 RESID 34 (L): H 7.167 7.167 7.596 -0.429 RESID 35 (T): N 106.425 106.425 108.533 -2.108 RESID 35 (T): HA 4.163 4.163 4.029 0.134 RESID 35 (T): C 176.259 176.259 175.831 0.428 RESID 35 (T): CA 62.637 62.637 62.501 0.136 RESID 35 (T): CB 71.659 71.659 69.805 1.854 RESID 35 (T): H 8.168 8.168 7.920 0.248 RESID 36 (G): N 112.162 112.162 111.605 0.557 RESID 36 (G): C 172.464 172.464 172.955 -0.491 RESID 36 (G): CA 45.225 45.225 45.185 0.040 RESID 36 (G): H 8.759 8.759 8.106 0.653 RESID 37 (D): N 121.106 121.106 118.355 2.751 RESID 37 (D): HA 4.733 4.733 4.766 -0.033 RESID 37 (D): C 173.861 173.861 173.795 0.066 RESID 37 (D): CA 52.159 52.159 51.934 0.225 RESID 37 (D): CB 44.573 44.573 43.674 0.899 RESID 37 (D): H 8.414 8.414 7.580 0.834 RESID 38 (W): N 115.206 115.206 118.715 -3.509 RESID 38 (W): HA 5.107 5.107 4.954 0.153 RESID 38 (W): C 177.125 177.125 177.624 -0.499 RESID 38 (W): CA 54.889 54.889 55.777 -0.888 RESID 38 (W): CB 31.592 31.592 31.346 0.246 RESID 38 (W): H 8.016 8.016 8.356 -0.340 RESID 39 (I): N 123.723 123.723 123.396 0.327 RESID 39 (I): HA 3.512 3.512 3.643 -0.131 RESID 39 (I): C 177.199 177.199 176.140 1.059 RESID 39 (I): CA 60.467 60.467 61.262 -0.795 RESID 39 (I): CB 38.133 38.133 37.990 0.142 RESID 39 (I): H 10.079 10.079 9.114 0.965 RESID 40 (P): HA 4.600 4.600 4.681 -0.081 RESID 40 (P): C 174.997 174.997 176.746 -1.749 RESID 40 (P): CA 62.511 62.511 62.391 0.120 RESID 40 (P): CB 27.857 27.857 29.306 -1.449 RESID 41 (F): N 118.808 118.808 120.296 -1.488 RESID 41 (F): HA 3.737 3.737 4.152 -0.415 RESID 41 (F): C 175.891 175.891 176.729 -0.838 RESID 41 (F): CA 60.911 60.911 61.780 -0.869 RESID 41 (F): CB 38.412 38.412 37.612 0.800 RESID 41 (F): H 7.647 7.647 7.894 -0.247 RESID 42 (K): N 123.543 123.543 119.870 3.673 RESID 42 (K): HA 4.763 4.763 4.116 0.647 RESID 42 (K): C 181.828 181.828 178.600 3.228 RESID 42 (K): CA 58.959 58.959 58.661 0.298 RESID 42 (K): CB 31.599 31.599 31.586 0.013 RESID 42 (K): H 7.387 7.387 7.293 0.094 RESID 43 (Q): N 123.171 123.171 118.221 4.950 RESID 43 (Q): HA 3.896 3.896 3.996 -0.100 RESID 43 (Q): C 178.167 178.167 177.887 0.280 RESID 43 (Q): CA 59.066 59.066 58.369 0.697 RESID 43 (Q): CB 27.702 27.702 28.186 -0.484 RESID 43 (Q): H 8.567 8.567 7.845 0.722 RESID 44 (L): N 116.472 116.472 118.473 -2.001 RESID 44 (L): HA 4.255 4.255 4.159 0.096 RESID 44 (L): C 176.103 176.103 178.096 -1.993 RESID 44 (L): CA 55.308 55.308 56.119 -0.811 RESID 44 (L): CB 41.374 41.374 42.797 -1.423 RESID 44 (L): H 7.544 7.544 8.221 -0.677 RESID 45 (G): N 104.932 104.932 103.644 1.288 RESID 45 (G): C 173.844 173.844 174.404 -0.560 RESID 45 (G): CA 44.826 44.826 44.389 0.437 RESID 45 (G): H 7.741 7.741 7.855 -0.114 RESID 46 (Y): N 119.946 119.946 121.058 -1.112 RESID 46 (Y): HA 4.839 4.839 4.868 -0.029 RESID 46 (Y): C 174.575 174.575 174.960 -0.385 RESID 46 (Y): CA 56.349 56.349 55.907 0.442 RESID 46 (Y): CB 41.464 41.464 38.395 3.069 RESID 46 (Y): H 8.332 8.332 7.961 0.371 RESID 47 (P): HA 4.556 4.556 4.482 0.074 RESID 47 (P): C 177.125 177.125 176.602 0.523 RESID 47 (P): CA 64.115 64.115 64.633 -0.518 RESID 47 (P): CB 32.152 32.152 32.006 0.146 RESID 48 (T): N 105.643 105.643 106.662 -1.019 RESID 48 (T): HA 4.129 4.129 4.417 -0.288 RESID 48 (T): C 173.270 173.270 174.956 -1.686 RESID 48 (T): CA 58.738 58.738 59.604 -0.866 RESID 48 (T): CB 73.254 73.254 72.422 0.832 RESID 48 (T): H 6.939 6.939 7.495 -0.556 RESID 49 (L): N 121.743 121.743 122.932 -1.189 RESID 49 (L): HA 3.325 3.325 3.871 -0.546 RESID 49 (L): C 178.195 178.195 178.783 -0.588 RESID 49 (L): CA 57.551 57.551 57.480 0.071 RESID 49 (L): CB 40.517 40.517 40.340 0.177 RESID 49 (L): H 7.849 7.849 8.245 -0.396 RESID 50 (E): N 118.706 118.706 119.120 -0.414 RESID 50 (E): HA 3.411 3.411 3.886 -0.475 RESID 50 (E): C 176.853 176.853 178.492 -1.639 RESID 50 (E): CA 60.720 60.720 59.439 1.281 RESID 50 (E): CB 28.696 28.696 28.761 -0.065 RESID 50 (E): H 8.981 8.981 8.746 0.235 RESID 51 (A): N 119.673 119.673 122.646 -2.973 RESID 51 (A): HA 3.885 3.885 4.019 -0.134 RESID 51 (A): C 180.232 180.232 179.409 0.823 RESID 51 (A): CA 55.127 55.127 55.047 0.080 RESID 51 (A): CB 18.345 18.345 18.471 -0.126 RESID 51 (A): H 8.001 8.001 7.834 0.167 RESID 52 (Y): N 117.474 117.474 120.314 -2.840 RESID 52 (Y): HA 2.898 2.898 3.262 -0.364 RESID 52 (Y): C 178.563 178.563 177.422 1.141 RESID 52 (Y): CA 59.876 59.876 61.097 -1.221 RESID 52 (Y): CB 37.365 37.365 38.231 -0.866 RESID 52 (Y): H 7.218 7.218 8.011 -0.793 RESID 53 (L): N 121.106 121.106 118.040 3.066 RESID 53 (L): HA 3.221 3.221 3.606 -0.385 RESID 53 (L): C 179.706 179.706 179.255 0.451 RESID 53 (L): CA 57.334 57.334 57.517 -0.183 RESID 53 (L): CB 40.788 40.788 41.591 -0.803 RESID 53 (L): H 8.440 8.440 8.159 0.281 RESID 54 (R): N 116.303 116.303 119.974 -3.671 RESID 54 (R): HA 3.722 3.722 3.997 -0.275 RESID 54 (R): C 176.071 176.071 177.775 -1.704 RESID 54 (R): CA 58.463 58.463 58.640 -0.177 RESID 54 (R): CB 29.735 29.735 29.909 -0.174 RESID 54 (R): H 7.998 7.998 8.590 -0.592 RESID 55 (S): N 115.365 115.365 112.854 2.511 RESID 55 (S): HA 4.357 4.357 4.393 -0.036 RESID 55 (S): C 173.970 173.970 173.915 0.055 RESID 55 (S): CA 59.762 59.762 59.991 -0.229 RESID 55 (S): CB 63.886 63.886 63.350 0.536 RESID 55 (S): H 7.491 7.491 7.522 -0.031 RESID 56 (V): N 113.059 113.059 120.059 -7.000 RESID 56 (V): HA 5.090 5.090 4.528 0.562 RESID 56 (V): C 174.276 174.276 173.794 0.482 RESID 56 (V): CA 58.444 58.444 58.773 -0.329 RESID 56 (V): CB 31.559 31.559 32.684 -1.125 RESID 56 (V): H 6.729 6.729 7.006 -0.277 RESID 57 (P): HA 4.902 4.902 4.696 0.206 RESID 57 (P): C 177.563 177.563 177.183 0.380 RESID 57 (P): CA 64.541 64.541 64.604 -0.063 RESID 57 (P): CB 31.768 31.768 31.714 0.054 RESID 58 (A): N 120.004 120.004 119.984 0.020 RESID 58 (A): HA 4.327 4.327 4.281 0.046 RESID 58 (A): C 177.191 177.191 177.895 -0.704 RESID 58 (A): CA 52.795 52.795 53.382 -0.587 RESID 58 (A): CB 18.427 18.427 19.406 -0.979 RESID 58 (A): H 8.397 8.397 8.221 0.176 RESID 59 (V): N 116.635 116.635 113.648 2.987 RESID 59 (V): HA 4.032 4.032 4.306 -0.274 RESID 59 (V): C 174.238 174.238 175.073 -0.835 RESID 59 (V): CA 63.741 63.741 62.902 0.839 RESID 59 (V): CB 34.115 34.115 34.867 -0.752 RESID 59 (V): H 8.080 8.080 7.632 0.448 RESID 60 (V): N 117.153 117.153 118.097 -0.944 RESID 60 (V): HA 4.911 4.911 4.634 0.277 RESID 60 (V): C 172.258 172.258 173.503 -1.245 RESID 60 (V): CA 59.006 59.006 60.009 -1.003 RESID 60 (V): CB 35.461 35.461 36.427 -0.966 RESID 60 (V): H 7.791 7.791 8.098 -0.307 RESID 61 (R): N 129.658 129.658 121.649 8.009 RESID 61 (R): HA 4.727 4.727 4.656 0.071 RESID 61 (R): C 174.437 174.437 173.515 0.922 RESID 61 (R): CA 54.117 54.117 55.399 -1.282 RESID 61 (R): CB 32.754 32.754 34.390 -1.636 RESID 61 (R): H 9.208 9.208 8.924 0.284 RESID 62 (I): N 125.775 125.775 118.138 7.637 RESID 62 (I): HA 4.917 4.917 5.363 -0.446 RESID 62 (I): C 175.842 175.842 174.544 1.298 RESID 62 (I): CA 59.545 59.545 59.837 -0.292 RESID 62 (I): CB 39.645 39.645 42.440 -2.795 RESID 62 (I): H 8.736 8.736 8.303 0.433 RESID 63 (E): N 127.114 127.114 122.955 4.159 RESID 63 (E): HA 4.677 4.677 4.726 -0.049 RESID 63 (E): C 174.409 174.409 175.366 -0.957 RESID 63 (E): CA 54.791 54.791 55.218 -0.427 RESID 63 (E): CB 33.078 33.078 32.307 0.771 RESID 63 (E): H 9.197 9.197 9.084 0.113 RESID 64 (A): N 127.913 127.913 129.761 -1.848 RESID 64 (A): HA 5.026 5.026 4.665 0.360 RESID 64 (A): C 177.717 177.717 177.093 0.624 RESID 64 (A): CA 51.070 51.070 51.809 -0.739 RESID 64 (A): CB 19.550 19.550 19.172 0.378 RESID 64 (A): H 8.779 8.779 8.640 0.139 RESID 65 (S): N 119.364 119.364 119.458 -0.094 RESID 65 (S): HA 4.665 4.665 4.543 0.122 RESID 65 (S): C 176.518 176.518 176.683 -0.165 RESID 65 (S): CA 57.096 57.096 56.955 0.142 RESID 65 (S): CB 65.234 65.234 64.102 1.132 RESID 65 (S): H 8.951 8.951 8.640 0.311 RESID 66 (R): N 123.143 123.143 126.581 -3.438 RESID 66 (R): HA 4.153 4.153 4.175 -0.022 RESID 66 (R): C 177.356 177.356 176.503 0.853 RESID 66 (R): CA 58.973 58.973 58.430 0.543 RESID 66 (R): CB 29.659 29.659 29.105 0.554 RESID 66 (R): H 9.075 9.075 8.971 0.104 RESID 67 (S): N 112.081 112.081 114.952 -2.871 RESID 67 (S): HA 4.416 4.416 4.387 0.029 RESID 67 (S): C 175.146 175.146 175.350 -0.204 RESID 67 (S): CA 58.413 58.413 58.516 -0.103 RESID 67 (S): CB 63.477 63.477 63.712 -0.235 RESID 67 (S): H 8.083 8.083 7.721 0.362 RESID 68 (G): N 110.519 110.519 109.111 1.408 RESID 68 (G): C 174.116 174.116 174.056 0.060 RESID 68 (G): CA 45.114 45.114 45.151 -0.037 RESID 68 (G): H 7.974 7.974 7.956 0.018 RESID 69 (E): N 120.663 120.663 119.884 0.779 RESID 69 (E): HA 4.289 4.289 4.505 -0.216 RESID 69 (E): C 175.352 175.352 174.699 0.653 RESID 69 (E): CA 56.082 56.082 55.156 0.926 RESID 69 (E): CB 30.517 30.517 30.806 -0.289 RESID 69 (E): H 7.630 7.630 7.874 -0.244 RESID 70 (I): N 125.775 125.775 121.236 4.539 RESID 70 (I): HA 4.367 4.367 4.896 -0.529 RESID 70 (I): C 174.613 174.613 173.747 0.866 RESID 70 (I): CA 60.876 60.876 59.536 1.340 RESID 70 (I): CB 37.465 37.465 41.403 -3.938 RESID 70 (I): H 8.753 8.753 8.369 0.384 RESID 71 (V): N 128.300 128.300 127.525 0.775 RESID 71 (V): HA 4.153 4.153 4.400 -0.247 RESID 71 (V): C 173.544 173.544 174.680 -1.136 RESID 71 (V): CA 61.736 61.736 60.644 1.092 RESID 71 (V): CB 33.763 33.763 33.839 -0.076 RESID 71 (V): H 8.724 8.724 8.773 -0.049 RESID 72 (C): N 122.823 122.823 124.287 -1.464 RESID 72 (C): HA 4.948 4.948 5.049 -0.101 RESID 72 (C): C 173.200 173.200 173.690 -0.490 RESID 72 (C): CA 57.176 57.176 57.678 -0.502 RESID 72 (C): CB 29.712 29.712 29.780 -0.068 RESID 72 (C): H 8.200 8.200 8.708 -0.508 RESID 73 (Y): N 119.584 119.584 119.460 0.124 RESID 73 (Y): HA 5.013 5.013 4.781 0.232 RESID 73 (Y): C 175.779 175.779 174.880 0.899 RESID 73 (Y): CA 56.289 56.289 57.008 -0.719 RESID 73 (Y): CB 42.505 42.505 43.150 -0.645 RESID 73 (Y): H 9.265 9.265 9.296 -0.031 RESID 74 (A): N 122.844 122.844 121.917 0.927 RESID 74 (A): HA 4.423 4.423 4.608 -0.185 RESID 74 (A): C 177.907 177.907 175.765 2.142 RESID 74 (A): CA 52.151 52.151 51.246 0.905 RESID 74 (A): CB 18.915 18.915 20.976 -2.061 RESID 74 (A): H 9.145 9.145 8.964 0.181 RESID 75 (V): N 123.434 123.434 116.528 6.906 RESID 75 (V): HA 3.826 3.826 4.451 -0.625 RESID 75 (V): C 174.995 174.995 175.053 -0.058 RESID 75 (V): CA 63.379 63.379 62.178 1.201 RESID 75 (V): CB 32.715 32.715 35.064 -2.349 RESID 75 (V): H 7.894 7.894 8.728 -0.834 N HA C CA CB H RESID 3 (E): 0.549 0.213 -1.056 -1.948 -0.851 -0.367 RESID 4 (A): 0.577 -0.241 0.999 0.622 0.571 0.379 RESID 5 (D): -2.148 -0.009 -0.174 -0.195 -0.335 -0.198 RESID 6 (L): 1.430 0.198 0.216 -0.352 -0.418 -0.548 RESID 7 (V): 3.794 0.187 0.687 -1.001 0.465 0.167 RESID 8 (S): -5.634 -0.268 -0.401 -0.225 -1.519 -0.414 RESID 9 (K): -0.760 0.005 0.827 0.407 0.433 -0.428 RESID 10 (M): 0.986 0.266 -0.296 -1.076 -0.396 0.061 RESID 11 (L): -0.044 0.080 0.369 -0.898 0.413 0.507 RESID 12 (R): -1.187 -0.024 -0.453 1.243 0.184 -0.246 RESID 13 (A): -1.604 0.111 1.460 0.348 -0.682 -0.570 RESID 14 (V): 0.038 0.575 0.638 -1.304 0.582 0.294 RESID 15 (L): 1.685 0.039 0.962 0.808 0.421 0.334 RESID 16 (Q): 0.535 -0.079 -1.648 0.382 -0.136 0.429 RESID 17 (S): -5.010 0.059 -2.829 -1.792 -0.045 -0.550 RESID 18 (H): 1.497 0.015 -0.388 1.673 1.419 -0.533 RESID 19 (K): 2.912 0.020 0.007 0.867 0.281 1.183 RESID 20 (N): -1.315 0.403 -0.810 -0.868 -0.470 0.509 RESID 21 (G): -0.380 ----- 0.070 0.323 ----- -0.124 RESID 22 (I): 1.697 -0.402 0.987 0.424 1.500 0.528 RESID 23 (V): 3.239 0.102 0.090 0.170 -0.392 0.426 RESID 24 (L): 3.892 -0.256 -1.103 1.657 0.300 0.180 RESID 25 (P): ----- 0.126 -1.505 -0.077 0.562 ----- RESID 26 (R): -4.103 0.395 -1.070 -3.398 1.042 0.050 RESID 27 (L): 1.231 -0.139 -0.646 0.772 0.964 -0.762 RESID 28 (Q): -0.044 0.613 0.061 0.650 -0.678 1.319 RESID 29 (G): -3.083 ----- 1.028 -0.105 ----- 0.227 RESID 30 (E): -1.232 0.061 0.463 0.629 -0.270 -0.366 RESID 31 (Y): 0.992 0.030 1.222 0.620 0.998 0.286 RESID 32 (R): 3.699 0.337 1.220 -0.281 -0.239 0.641 RESID 33 (S): -0.046 -0.026 -0.928 0.664 -0.277 0.177 RESID 34 (L): -3.538 0.166 -0.026 -0.210 0.717 -0.429 RESID 35 (T): -2.108 0.134 0.428 0.136 1.854 0.248 RESID 36 (G): 0.557 ----- -0.491 0.040 ----- 0.653 RESID 37 (D): 2.751 -0.033 0.066 0.225 0.899 0.834 RESID 38 (W): -3.509 0.153 -0.499 -0.888 0.246 -0.340 RESID 39 (I): 0.327 -0.131 1.059 -0.795 0.142 0.965 RESID 40 (P): ----- -0.081 -1.749 0.120 -1.449 ----- RESID 41 (F): -1.488 -0.415 -0.838 -0.869 0.800 -0.247 RESID 42 (K): 3.673 0.647 3.228 0.298 0.013 0.094 RESID 43 (Q): 4.950 -0.100 0.280 0.697 -0.484 0.722 RESID 44 (L): -2.001 0.096 -1.993 -0.811 -1.423 -0.677 RESID 45 (G): 1.288 ----- -0.560 0.437 ----- -0.114 RESID 46 (Y): -1.112 -0.029 -0.385 0.442 3.069 0.371 RESID 47 (P): ----- 0.074 0.523 -0.518 0.146 ----- RESID 48 (T): -1.019 -0.288 -1.686 -0.866 0.832 -0.556 RESID 49 (L): -1.189 -0.546 -0.588 0.071 0.177 -0.396 RESID 50 (E): -0.414 -0.475 -1.639 1.281 -0.065 0.235 RESID 51 (A): -2.973 -0.134 0.823 0.080 -0.126 0.167 RESID 52 (Y): -2.840 -0.364 1.141 -1.221 -0.866 -0.793 RESID 53 (L): 3.066 -0.385 0.451 -0.183 -0.803 0.281 RESID 54 (R): -3.671 -0.275 -1.704 -0.177 -0.174 -0.592 RESID 55 (S): 2.511 -0.036 0.055 -0.229 0.536 -0.031 RESID 56 (V): -7.000 0.562 0.482 -0.329 -1.125 -0.277 RESID 57 (P): ----- 0.206 0.380 -0.063 0.054 ----- RESID 58 (A): 0.020 0.046 -0.704 -0.587 -0.979 0.176 RESID 59 (V): 2.987 -0.274 -0.835 0.839 -0.752 0.448 RESID 60 (V): -0.944 0.277 -1.245 -1.003 -0.966 -0.307 RESID 61 (R): 8.009 0.071 0.922 -1.282 -1.636 0.284 RESID 62 (I): 7.637 -0.446 1.298 -0.292 -2.795 0.433 RESID 63 (E): 4.159 -0.049 -0.957 -0.427 0.771 0.113 RESID 64 (A): -1.848 0.360 0.624 -0.739 0.378 0.139 RESID 65 (S): -0.094 0.122 -0.165 0.142 1.132 0.311 RESID 66 (R): -3.438 -0.022 0.853 0.543 0.554 0.104 RESID 67 (S): -2.871 0.029 -0.204 -0.103 -0.235 0.362 RESID 68 (G): 1.408 ----- 0.060 -0.037 ----- 0.018 RESID 69 (E): 0.779 -0.216 0.653 0.926 -0.289 -0.244 RESID 70 (I): 4.539 -0.529 0.866 1.340 -3.938 0.384 RESID 71 (V): 0.775 -0.247 -1.136 1.092 -0.076 -0.049 RESID 72 (C): -1.464 -0.101 -0.490 -0.502 -0.068 -0.508 RESID 73 (Y): 0.124 0.232 0.899 -0.719 -0.645 -0.031 RESID 74 (A): 0.927 -0.185 2.142 0.905 -2.061 0.181 RESID 75 (V): 6.906 -0.625 -0.058 1.201 -2.349 -0.834 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 70 Average Difference: -0.270 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 79 Average Difference: -0.035 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 74 Average Difference: 0.036 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 74 Average Difference: 0.027 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 69 Average Difference: 0.118 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 70 Average Difference: -0.056 +/- 0.466 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.771 2.136 RESID 2 (L): HA 4.299 4.299 4.449 -0.150 RESID 2 (L): C 177.892 177.892 178.205 -0.313 RESID 2 (L): CA 55.749 55.749 54.561 1.188 RESID 2 (L): CB 42.001 42.001 42.284 -0.283 RESID 2 (L): H 8.636 8.636 8.562 0.074 RESID 3 (E): N 122.649 122.649 122.575 0.074 RESID 3 (E): HA 4.172 4.172 3.980 0.192 RESID 3 (E): C 177.481 177.481 178.457 -0.976 RESID 3 (E): CA 58.106 58.106 60.061 -1.955 RESID 3 (E): CB 28.874 28.874 29.882 -1.008 RESID 3 (E): H 8.594 8.594 9.025 -0.431 RESID 4 (A): N 121.929 121.929 121.353 0.576 RESID 4 (A): HA 3.944 3.944 4.200 -0.256 RESID 4 (A): C 180.419 180.419 179.299 1.120 RESID 4 (A): CA 55.686 55.686 55.043 0.643 RESID 4 (A): CB 18.587 18.587 18.014 0.573 RESID 4 (A): H 8.744 8.744 8.408 0.336 RESID 5 (D): N 117.514 117.514 119.719 -2.205 RESID 5 (D): HA 4.482 4.482 4.512 -0.030 RESID 5 (D): C 178.010 178.010 178.181 -0.171 RESID 5 (D): CA 56.603 56.603 56.876 -0.273 RESID 5 (D): CB 40.353 40.353 40.712 -0.359 RESID 5 (D): H 8.071 8.071 8.294 -0.223 RESID 6 (L): N 122.640 122.640 121.317 1.323 RESID 6 (L): HA 4.165 4.165 4.012 0.153 RESID 6 (L): C 178.699 178.699 178.542 0.157 RESID 6 (L): CA 57.986 57.986 58.322 -0.336 RESID 6 (L): CB 41.675 41.675 42.119 -0.444 RESID 6 (L): H 7.713 7.713 8.264 -0.551 RESID 7 (V): N 119.303 119.303 115.445 3.858 RESID 7 (V): HA 4.025 4.025 3.812 0.213 RESID 7 (V): C 178.570 178.570 177.504 1.066 RESID 7 (V): CA 65.683 65.683 66.654 -0.971 RESID 7 (V): CB 31.841 31.841 31.451 0.390 RESID 7 (V): H 8.115 8.115 8.263 -0.148 RESID 8 (S): N 113.146 113.146 118.508 -5.362 RESID 8 (S): HA 4.042 4.042 4.243 -0.201 RESID 8 (S): C 176.364 176.364 176.751 -0.387 RESID 8 (S): CA 62.600 62.600 63.019 -0.419 RESID 8 (S): CB 61.596 61.596 63.049 -1.453 RESID 8 (S): H 7.796 7.796 8.009 -0.213 RESID 9 (K): N 121.690 121.690 121.821 -0.131 RESID 9 (K): HA 4.044 4.044 3.984 0.060 RESID 9 (K): C 180.048 180.048 178.834 1.214 RESID 9 (K): CA 60.002 60.002 59.688 0.314 RESID 9 (K): CB 32.839 32.839 32.384 0.455 RESID 9 (K): H 7.754 7.754 8.342 -0.588 RESID 10 (M): N 119.794 119.794 118.911 0.883 RESID 10 (M): HA 4.420 4.420 4.121 0.299 RESID 10 (M): C 178.151 178.151 178.282 -0.131 RESID 10 (M): CA 57.095 57.095 59.116 -2.021 RESID 10 (M): CB 31.599 31.599 32.665 -1.066 RESID 10 (M): H 8.451 8.451 8.387 0.064 RESID 11 (L): N 122.035 122.035 122.171 -0.136 RESID 11 (L): HA 4.207 4.207 4.115 0.092 RESID 11 (L): C 178.526 178.526 177.998 0.528 RESID 11 (L): CA 58.178 58.178 59.112 -0.934 RESID 11 (L): CB 42.148 42.148 41.778 0.370 RESID 11 (L): H 9.301 9.301 8.606 0.695 RESID 12 (R): N 118.150 118.150 119.347 -1.197 RESID 12 (R): HA 3.839 3.839 3.866 -0.027 RESID 12 (R): C 177.951 177.951 178.384 -0.433 RESID 12 (R): CA 60.500 60.500 59.277 1.223 RESID 12 (R): CB 29.966 29.966 29.785 0.181 RESID 12 (R): H 8.248 8.248 8.502 -0.254 RESID 13 (A): N 120.291 120.291 122.159 -1.868 RESID 13 (A): HA 4.150 4.150 4.029 0.121 RESID 13 (A): C 181.072 181.072 179.565 1.507 RESID 13 (A): CA 55.371 55.371 55.070 0.301 RESID 13 (A): CB 17.845 17.845 18.433 -0.588 RESID 13 (A): H 7.587 7.587 8.199 -0.612 RESID 14 (V): N 119.183 119.183 119.019 0.164 RESID 14 (V): HA 3.858 3.858 3.393 0.465 RESID 14 (V): C 178.531 178.531 178.034 0.497 RESID 14 (V): CA 65.552 65.552 66.555 -1.003 RESID 14 (V): CB 32.190 32.190 30.964 1.226 RESID 14 (V): H 8.324 8.324 8.089 0.235 RESID 15 (L): N 120.498 120.498 119.036 1.462 RESID 15 (L): HA 3.985 3.985 3.907 0.078 RESID 15 (L): C 179.935 179.935 179.183 0.752 RESID 15 (L): CA 58.474 58.474 57.790 0.684 RESID 15 (L): CB 41.885 41.885 41.379 0.506 RESID 15 (L): H 8.388 8.388 8.101 0.287 RESID 16 (Q): N 117.835 117.835 117.095 0.740 RESID 16 (Q): HA 3.981 3.981 4.088 -0.106 RESID 16 (Q): C 177.304 177.304 178.603 -1.299 RESID 16 (Q): CA 58.668 58.668 58.091 0.577 RESID 16 (Q): CB 28.274 28.274 28.510 -0.236 RESID 16 (Q): H 8.689 8.689 8.195 0.494 RESID 17 (S): N 111.043 111.043 115.112 -4.069 RESID 17 (S): HA 4.386 4.386 4.346 0.040 RESID 17 (S): C 173.630 173.630 176.173 -2.543 RESID 17 (S): CA 59.252 59.252 60.853 -1.601 RESID 17 (S): CB 63.600 63.600 63.783 -0.183 RESID 17 (S): H 7.461 7.461 7.890 -0.429 RESID 18 (H): N 121.324 121.324 119.960 1.364 RESID 18 (H): HA 4.824 4.824 4.801 0.023 RESID 18 (H): C 174.835 174.835 175.259 -0.424 RESID 18 (H): CA 54.386 54.386 52.750 1.636 RESID 18 (H): CB 28.657 28.657 27.219 1.438 RESID 18 (H): H 7.692 7.692 8.201 -0.509 RESID 19 (K): N 123.925 123.925 121.056 2.869 RESID 19 (K): HA 4.161 4.161 4.123 0.038 RESID 19 (K): C 177.562 177.562 177.375 0.187 RESID 19 (K): CA 59.316 59.316 58.532 0.784 RESID 19 (K): CB 32.202 32.202 31.959 0.243 RESID 19 (K): H 8.809 8.809 7.608 1.201 RESID 20 (N): N 115.473 115.473 116.262 -0.789 RESID 20 (N): HA 5.073 5.073 4.684 0.389 RESID 20 (N): C 174.783 174.783 175.908 -1.125 RESID 20 (N): CA 52.835 52.835 53.489 -0.654 RESID 20 (N): CB 38.540 38.540 38.970 -0.430 RESID 20 (N): H 8.784 8.784 8.106 0.678 RESID 21 (G): N 107.402 107.402 108.470 -1.068 RESID 21 (G): C 172.572 172.572 172.821 -0.249 RESID 21 (G): CA 44.739 44.739 44.416 0.322 RESID 21 (G): H 7.743 7.743 7.882 -0.139 RESID 22 (I): N 117.796 117.796 115.898 1.898 RESID 22 (I): HA 4.272 4.272 4.634 -0.362 RESID 22 (I): C 175.452 175.452 174.993 0.459 RESID 22 (I): CA 59.468 59.468 59.268 0.200 RESID 22 (I): CB 41.833 41.833 40.585 1.248 RESID 22 (I): H 8.509 8.509 7.963 0.546 RESID 23 (V): N 124.597 124.597 122.576 2.021 RESID 23 (V): HA 4.585 4.585 4.378 0.207 RESID 23 (V): C 177.566 177.566 177.548 0.018 RESID 23 (V): CA 62.227 62.227 62.066 0.161 RESID 23 (V): CB 31.945 31.945 32.169 -0.224 RESID 23 (V): H 8.524 8.524 8.390 0.134 RESID 24 (L): N 124.858 124.858 121.204 3.654 RESID 24 (L): HA 4.011 4.011 4.341 -0.330 RESID 24 (L): C 175.569 175.569 176.633 -1.064 RESID 24 (L): CA 60.394 60.394 58.660 1.734 RESID 24 (L): CB 39.402 39.402 39.115 0.287 RESID 24 (L): H 8.816 8.816 8.483 0.333 RESID 25 (P): HA 4.401 4.401 4.357 0.044 RESID 25 (P): C 177.600 177.600 179.206 -1.606 RESID 25 (P): CA 65.549 65.549 65.024 0.525 RESID 25 (P): CB 31.458 31.458 31.235 0.223 RESID 26 (R): N 115.136 115.136 119.411 -4.275 RESID 26 (R): HA 4.511 4.511 4.086 0.425 RESID 26 (R): C 177.152 177.152 178.234 -1.082 RESID 26 (R): CA 55.853 55.853 59.286 -3.433 RESID 26 (R): CB 30.981 30.981 29.891 1.090 RESID 26 (R): H 7.869 7.869 7.762 0.107 RESID 27 (L): N 122.984 122.984 121.165 1.819 RESID 27 (L): HA 3.842 3.842 3.959 -0.117 RESID 27 (L): C 177.872 177.872 178.474 -0.602 RESID 27 (L): CA 59.458 59.458 58.656 0.802 RESID 27 (L): CB 42.326 42.326 41.364 0.962 RESID 27 (L): H 7.870 7.870 8.694 -0.824 RESID 28 (Q): N 117.382 117.382 118.081 -0.699 RESID 28 (Q): HA 4.689 4.689 4.006 0.683 RESID 28 (Q): C 178.888 178.888 179.011 -0.123 RESID 28 (Q): CA 60.243 60.243 59.347 0.896 RESID 28 (Q): CB 27.811 27.811 28.535 -0.724 RESID 28 (Q): H 9.217 9.217 7.815 1.402 RESID 29 (G): N 105.066 105.066 107.754 -2.688 RESID 29 (G): C 177.579 177.579 176.594 0.985 RESID 29 (G): CA 47.254 47.254 47.280 -0.026 RESID 29 (G): H 8.680 8.680 8.198 0.482 RESID 30 (E): N 121.593 121.593 122.910 -1.317 RESID 30 (E): HA 4.274 4.274 4.221 0.053 RESID 30 (E): C 179.316 179.316 178.739 0.577 RESID 30 (E): CA 59.068 59.068 58.615 0.453 RESID 30 (E): CB 29.077 29.077 29.393 -0.316 RESID 30 (E): H 8.063 8.063 8.315 -0.252 RESID 31 (Y): N 123.143 123.143 122.097 1.046 RESID 31 (Y): HA 4.083 4.083 4.051 0.032 RESID 31 (Y): C 178.379 178.379 177.272 1.107 RESID 31 (Y): CA 62.406 62.406 61.801 0.605 RESID 31 (Y): CB 39.405 39.405 38.438 0.967 RESID 31 (Y): H 9.063 9.063 8.821 0.242 RESID 32 (R): N 123.458 123.458 119.241 4.217 RESID 32 (R): HA 4.281 4.281 3.927 0.354 RESID 32 (R): C 180.186 180.186 178.908 1.278 RESID 32 (R): CA 58.908 58.908 59.216 -0.308 RESID 32 (R): CB 29.708 29.708 29.934 -0.226 RESID 32 (R): H 9.321 9.321 8.680 0.641 RESID 33 (S): N 116.071 116.071 115.684 0.387 RESID 33 (S): HA 4.048 4.048 4.111 -0.063 RESID 33 (S): C 175.063 175.063 175.703 -0.640 RESID 33 (S): CA 61.856 61.856 61.688 0.168 RESID 33 (S): CB 62.779 62.779 62.827 -0.048 RESID 33 (S): H 8.078 8.078 7.961 0.117 RESID 34 (L): N 118.571 118.571 121.649 -3.078 RESID 34 (L): HA 4.342 4.342 4.258 0.084 RESID 34 (L): C 178.400 178.400 178.057 0.343 RESID 34 (L): CA 57.073 57.073 57.002 0.071 RESID 34 (L): CB 43.132 43.132 42.294 0.838 RESID 34 (L): H 7.167 7.167 7.452 -0.285 RESID 35 (T): N 106.425 106.425 109.693 -3.268 RESID 35 (T): HA 4.163 4.163 4.147 0.016 RESID 35 (T): C 176.259 176.259 175.841 0.418 RESID 35 (T): CA 62.637 62.637 62.413 0.224 RESID 35 (T): CB 71.659 71.659 69.290 2.369 RESID 35 (T): H 8.168 8.168 7.850 0.318 RESID 36 (G): N 112.162 112.162 110.686 1.476 RESID 36 (G): C 172.464 172.464 173.017 -0.553 RESID 36 (G): CA 45.225 45.225 45.132 0.093 RESID 36 (G): H 8.759 8.759 8.043 0.716 RESID 37 (D): N 121.106 121.106 118.231 2.875 RESID 37 (D): HA 4.733 4.733 4.714 0.019 RESID 37 (D): C 173.861 173.861 174.037 -0.176 RESID 37 (D): CA 52.159 52.159 51.812 0.347 RESID 37 (D): CB 44.573 44.573 43.623 0.951 RESID 37 (D): H 8.414 8.414 7.521 0.893 RESID 38 (W): N 115.206 115.206 120.390 -5.184 RESID 38 (W): HA 5.107 5.107 4.839 0.268 RESID 38 (W): C 177.125 177.125 177.179 -0.054 RESID 38 (W): CA 54.889 54.889 55.906 -1.017 RESID 38 (W): CB 31.592 31.592 30.721 0.870 RESID 38 (W): H 8.016 8.016 8.102 -0.086 RESID 39 (I): N 123.723 123.723 122.736 0.987 RESID 39 (I): HA 3.512 3.512 3.513 -0.001 RESID 39 (I): C 177.199 177.199 175.567 1.632 RESID 39 (I): CA 60.467 60.467 60.459 0.008 RESID 39 (I): CB 38.133 38.133 37.115 1.018 RESID 39 (I): H 10.079 10.079 8.618 1.461 RESID 40 (P): HA 4.600 4.600 4.726 -0.126 RESID 40 (P): C 174.997 174.997 176.815 -1.818 RESID 40 (P): CA 62.511 62.511 62.343 0.168 RESID 40 (P): CB 27.857 27.857 29.437 -1.580 RESID 41 (F): N 118.808 118.808 120.135 -1.327 RESID 41 (F): HA 3.737 3.737 4.270 -0.533 RESID 41 (F): C 175.891 175.891 176.757 -0.866 RESID 41 (F): CA 60.911 60.911 61.864 -0.953 RESID 41 (F): CB 38.412 38.412 37.590 0.822 RESID 41 (F): H 7.647 7.647 7.906 -0.259 RESID 42 (K): N 123.543 123.543 119.846 3.697 RESID 42 (K): HA 4.763 4.763 4.095 0.668 RESID 42 (K): C 181.828 181.828 178.679 3.149 RESID 42 (K): CA 58.959 58.959 58.536 0.423 RESID 42 (K): CB 31.599 31.599 31.554 0.045 RESID 42 (K): H 7.387 7.387 7.252 0.135 RESID 43 (Q): N 123.171 123.171 118.266 4.905 RESID 43 (Q): HA 3.896 3.896 4.003 -0.107 RESID 43 (Q): C 178.167 178.167 177.908 0.259 RESID 43 (Q): CA 59.066 59.066 58.431 0.635 RESID 43 (Q): CB 27.702 27.702 28.277 -0.575 RESID 43 (Q): H 8.567 8.567 7.902 0.665 RESID 44 (L): N 116.472 116.472 118.231 -1.759 RESID 44 (L): HA 4.255 4.255 4.245 0.010 RESID 44 (L): C 176.103 176.103 177.999 -1.896 RESID 44 (L): CA 55.308 55.308 55.800 -0.492 RESID 44 (L): CB 41.374 41.374 42.946 -1.572 RESID 44 (L): H 7.544 7.544 8.208 -0.664 RESID 45 (G): N 104.932 104.932 104.097 0.835 RESID 45 (G): C 173.844 173.844 174.408 -0.564 RESID 45 (G): CA 44.826 44.826 44.431 0.395 RESID 45 (G): H 7.741 7.741 7.909 -0.168 RESID 46 (Y): N 119.946 119.946 121.039 -1.093 RESID 46 (Y): HA 4.839 4.839 4.853 -0.013 RESID 46 (Y): C 174.575 174.575 174.977 -0.402 RESID 46 (Y): CA 56.349 56.349 56.071 0.278 RESID 46 (Y): CB 41.464 41.464 38.405 3.059 RESID 46 (Y): H 8.332 8.332 7.970 0.362 RESID 47 (P): HA 4.556 4.556 4.479 0.077 RESID 47 (P): C 177.125 177.125 176.757 0.368 RESID 47 (P): CA 64.115 64.115 64.549 -0.434 RESID 47 (P): CB 32.152 32.152 31.983 0.169 RESID 48 (T): N 105.643 105.643 108.798 -3.155 RESID 48 (T): HA 4.129 4.129 4.335 -0.206 RESID 48 (T): C 173.270 173.270 175.084 -1.814 RESID 48 (T): CA 58.738 58.738 59.461 -0.723 RESID 48 (T): CB 73.254 73.254 71.563 1.691 RESID 48 (T): H 6.939 6.939 7.617 -0.678 RESID 49 (L): N 121.743 121.743 122.861 -1.118 RESID 49 (L): HA 3.325 3.325 3.797 -0.472 RESID 49 (L): C 178.195 178.195 178.764 -0.569 RESID 49 (L): CA 57.551 57.551 58.160 -0.609 RESID 49 (L): CB 40.517 40.517 41.010 -0.493 RESID 49 (L): H 7.849 7.849 8.247 -0.398 RESID 50 (E): N 118.706 118.706 118.757 -0.051 RESID 50 (E): HA 3.411 3.411 3.887 -0.476 RESID 50 (E): C 176.853 176.853 178.509 -1.656 RESID 50 (E): CA 60.720 60.720 59.388 1.332 RESID 50 (E): CB 28.696 28.696 28.747 -0.051 RESID 50 (E): H 8.981 8.981 8.744 0.237 RESID 51 (A): N 119.673 119.673 122.683 -3.010 RESID 51 (A): HA 3.885 3.885 4.025 -0.140 RESID 51 (A): C 180.232 180.232 179.388 0.844 RESID 51 (A): CA 55.127 55.127 55.013 0.114 RESID 51 (A): CB 18.345 18.345 18.466 -0.121 RESID 51 (A): H 8.001 8.001 7.690 0.311 RESID 52 (Y): N 117.474 117.474 120.234 -2.760 RESID 52 (Y): HA 2.898 2.898 3.276 -0.378 RESID 52 (Y): C 178.563 178.563 177.227 1.336 RESID 52 (Y): CA 59.876 59.876 61.217 -1.341 RESID 52 (Y): CB 37.365 37.365 38.252 -0.887 RESID 52 (Y): H 7.218 7.218 7.984 -0.766 RESID 53 (L): N 121.106 121.106 117.544 3.562 RESID 53 (L): HA 3.221 3.221 3.730 -0.509 RESID 53 (L): C 179.706 179.706 179.263 0.443 RESID 53 (L): CA 57.334 57.334 57.395 -0.061 RESID 53 (L): CB 40.788 40.788 41.712 -0.924 RESID 53 (L): H 8.440 8.440 7.946 0.494 RESID 54 (R): N 116.303 116.303 120.101 -3.798 RESID 54 (R): HA 3.722 3.722 4.010 -0.288 RESID 54 (R): C 176.071 176.071 177.807 -1.736 RESID 54 (R): CA 58.463 58.463 58.629 -0.166 RESID 54 (R): CB 29.735 29.735 29.921 -0.186 RESID 54 (R): H 7.998 7.998 8.616 -0.618 RESID 55 (S): N 115.365 115.365 113.012 2.353 RESID 55 (S): HA 4.357 4.357 4.371 -0.014 RESID 55 (S): C 173.970 173.970 173.913 0.057 RESID 55 (S): CA 59.762 59.762 60.023 -0.261 RESID 55 (S): CB 63.886 63.886 63.298 0.588 RESID 55 (S): H 7.491 7.491 7.600 -0.109 RESID 56 (V): N 113.059 113.059 120.517 -7.458 RESID 56 (V): HA 5.090 5.090 4.561 0.529 RESID 56 (V): C 174.276 174.276 173.935 0.341 RESID 56 (V): CA 58.444 58.444 58.731 -0.287 RESID 56 (V): CB 31.559 31.559 32.677 -1.118 RESID 56 (V): H 6.729 6.729 7.000 -0.271 RESID 57 (P): HA 4.902 4.902 4.759 0.143 RESID 57 (P): C 177.563 177.563 177.347 0.216 RESID 57 (P): CA 64.541 64.541 64.513 0.028 RESID 57 (P): CB 31.768 31.768 31.648 0.120 RESID 58 (A): N 120.004 120.004 120.139 -0.135 RESID 58 (A): HA 4.327 4.327 4.277 0.050 RESID 58 (A): C 177.191 177.191 177.880 -0.689 RESID 58 (A): CA 52.795 52.795 53.603 -0.808 RESID 58 (A): CB 18.427 18.427 19.329 -0.902 RESID 58 (A): H 8.397 8.397 8.065 0.332 RESID 59 (V): N 116.635 116.635 113.052 3.583 RESID 59 (V): HA 4.032 4.032 4.388 -0.356 RESID 59 (V): C 174.238 174.238 175.076 -0.838 RESID 59 (V): CA 63.741 63.741 62.790 0.951 RESID 59 (V): CB 34.115 34.115 34.924 -0.809 RESID 59 (V): H 8.080 8.080 7.698 0.382 RESID 60 (V): N 117.153 117.153 119.358 -2.205 RESID 60 (V): HA 4.911 4.911 4.570 0.341 RESID 60 (V): C 172.258 172.258 173.654 -1.396 RESID 60 (V): CA 59.006 59.006 61.039 -2.033 RESID 60 (V): CB 35.461 35.461 36.395 -0.934 RESID 60 (V): H 7.791 7.791 8.150 -0.359 RESID 61 (R): N 129.658 129.658 122.069 7.589 RESID 61 (R): HA 4.727 4.727 5.004 -0.277 RESID 61 (R): C 174.437 174.437 173.649 0.788 RESID 61 (R): CA 54.117 54.117 55.100 -0.983 RESID 61 (R): CB 32.754 32.754 34.507 -1.753 RESID 61 (R): H 9.208 9.208 8.920 0.288 RESID 62 (I): N 125.775 125.775 117.966 7.809 RESID 62 (I): HA 4.917 4.917 5.374 -0.457 RESID 62 (I): C 175.842 175.842 174.686 1.156 RESID 62 (I): CA 59.545 59.545 59.712 -0.167 RESID 62 (I): CB 39.645 39.645 42.367 -2.721 RESID 62 (I): H 8.736 8.736 8.313 0.423 RESID 63 (E): N 127.114 127.114 122.908 4.206 RESID 63 (E): HA 4.677 4.677 4.740 -0.063 RESID 63 (E): C 174.409 174.409 175.288 -0.879 RESID 63 (E): CA 54.791 54.791 54.820 -0.029 RESID 63 (E): CB 33.078 33.078 31.625 1.453 RESID 63 (E): H 9.197 9.197 9.139 0.058 RESID 64 (A): N 127.913 127.913 129.668 -1.755 RESID 64 (A): HA 5.026 5.026 4.619 0.407 RESID 64 (A): C 177.717 177.717 177.194 0.523 RESID 64 (A): CA 51.070 51.070 51.718 -0.648 RESID 64 (A): CB 19.550 19.550 19.124 0.426 RESID 64 (A): H 8.779 8.779 8.591 0.188 RESID 65 (S): N 119.364 119.364 119.577 -0.213 RESID 65 (S): HA 4.665 4.665 4.519 0.146 RESID 65 (S): C 176.518 176.518 176.679 -0.161 RESID 65 (S): CA 57.096 57.096 57.235 -0.139 RESID 65 (S): CB 65.234 65.234 64.273 0.961 RESID 65 (S): H 8.951 8.951 8.648 0.303 RESID 66 (R): N 123.143 123.143 125.675 -2.532 RESID 66 (R): HA 4.153 4.153 4.202 -0.049 RESID 66 (R): C 177.356 177.356 176.789 0.567 RESID 66 (R): CA 58.973 58.973 58.311 0.662 RESID 66 (R): CB 29.659 29.659 29.538 0.121 RESID 66 (R): H 9.075 9.075 8.931 0.144 RESID 67 (S): N 112.081 112.081 115.242 -3.161 RESID 67 (S): HA 4.416 4.416 4.369 0.047 RESID 67 (S): C 175.146 175.146 175.625 -0.479 RESID 67 (S): CA 58.413 58.413 58.666 -0.253 RESID 67 (S): CB 63.477 63.477 63.654 -0.177 RESID 67 (S): H 8.083 8.083 7.846 0.237 RESID 68 (G): N 110.519 110.519 108.629 1.890 RESID 68 (G): C 174.116 174.116 174.201 -0.085 RESID 68 (G): CA 45.114 45.114 45.093 0.021 RESID 68 (G): H 7.974 7.974 7.848 0.126 RESID 69 (E): N 120.663 120.663 121.351 -0.688 RESID 69 (E): HA 4.289 4.289 4.493 -0.204 RESID 69 (E): C 175.352 175.352 175.518 -0.166 RESID 69 (E): CA 56.082 56.082 55.499 0.583 RESID 69 (E): CB 30.517 30.517 30.796 -0.279 RESID 69 (E): H 7.630 7.630 8.161 -0.531 RESID 70 (I): N 125.775 125.775 120.834 4.941 RESID 70 (I): HA 4.367 4.367 4.845 -0.478 RESID 70 (I): C 174.613 174.613 173.748 0.865 RESID 70 (I): CA 60.876 60.876 59.376 1.500 RESID 70 (I): CB 37.465 37.465 41.557 -4.092 RESID 70 (I): H 8.753 8.753 8.242 0.511 RESID 71 (V): N 128.300 128.300 127.819 0.481 RESID 71 (V): HA 4.153 4.153 4.446 -0.293 RESID 71 (V): C 173.544 173.544 174.788 -1.244 RESID 71 (V): CA 61.736 61.736 59.933 1.803 RESID 71 (V): CB 33.763 33.763 33.044 0.719 RESID 71 (V): H 8.724 8.724 8.752 -0.028 RESID 72 (C): N 122.823 122.823 125.475 -2.652 RESID 72 (C): HA 4.948 4.948 4.969 -0.021 RESID 72 (C): C 173.200 173.200 173.855 -0.655 RESID 72 (C): CA 57.176 57.176 57.889 -0.713 RESID 72 (C): CB 29.712 29.712 29.698 0.014 RESID 72 (C): H 8.200 8.200 8.742 -0.542 RESID 73 (Y): N 119.584 119.584 119.329 0.255 RESID 73 (Y): HA 5.013 5.013 4.777 0.236 RESID 73 (Y): C 175.779 175.779 174.928 0.851 RESID 73 (Y): CA 56.289 56.289 57.106 -0.817 RESID 73 (Y): CB 42.505 42.505 43.130 -0.625 RESID 73 (Y): H 9.265 9.265 9.303 -0.038 RESID 74 (A): N 122.844 122.844 121.891 0.953 RESID 74 (A): HA 4.423 4.423 4.663 -0.240 RESID 74 (A): C 177.907 177.907 175.635 2.272 RESID 74 (A): CA 52.151 52.151 51.204 0.947 RESID 74 (A): CB 18.915 18.915 21.063 -2.148 RESID 74 (A): H 9.145 9.145 8.923 0.222 RESID 75 (V): N 123.434 123.434 117.114 6.320 RESID 75 (V): HA 3.826 3.826 4.313 -0.487 RESID 75 (V): C 174.995 174.995 174.811 0.184 RESID 75 (V): CA 63.379 63.379 62.390 0.989 RESID 75 (V): CB 32.715 32.715 34.738 -2.023 RESID 75 (V): H 7.894 7.894 8.480 -0.586 N HA C CA CB H RESID 3 (E): 0.074 0.192 -0.976 -1.955 -1.008 -0.431 RESID 4 (A): 0.576 -0.256 1.120 0.643 0.573 0.336 RESID 5 (D): -2.205 -0.030 -0.171 -0.273 -0.359 -0.223 RESID 6 (L): 1.323 0.153 0.157 -0.336 -0.444 -0.551 RESID 7 (V): 3.858 0.213 1.066 -0.971 0.390 -0.148 RESID 8 (S): -5.362 -0.201 -0.387 -0.419 -1.453 -0.213 RESID 9 (K): -0.131 0.060 1.214 0.314 0.455 -0.588 RESID 10 (M): 0.883 0.299 -0.131 -2.021 -1.066 0.064 RESID 11 (L): -0.136 0.092 0.528 -0.934 0.370 0.695 RESID 12 (R): -1.197 -0.027 -0.433 1.223 0.181 -0.254 RESID 13 (A): -1.868 0.121 1.507 0.301 -0.588 -0.612 RESID 14 (V): 0.164 0.465 0.497 -1.003 1.226 0.235 RESID 15 (L): 1.462 0.078 0.752 0.684 0.506 0.287 RESID 16 (Q): 0.740 -0.106 -1.299 0.577 -0.236 0.494 RESID 17 (S): -4.069 0.040 -2.543 -1.601 -0.183 -0.429 RESID 18 (H): 1.364 0.023 -0.424 1.636 1.438 -0.509 RESID 19 (K): 2.869 0.038 0.187 0.784 0.243 1.201 RESID 20 (N): -0.789 0.389 -1.125 -0.654 -0.430 0.678 RESID 21 (G): -1.068 ----- -0.249 0.322 ----- -0.139 RESID 22 (I): 1.898 -0.362 0.459 0.200 1.248 0.546 RESID 23 (V): 2.021 0.207 0.018 0.161 -0.224 0.134 RESID 24 (L): 3.654 -0.330 -1.064 1.734 0.287 0.333 RESID 25 (P): ----- 0.044 -1.606 0.525 0.223 ----- RESID 26 (R): -4.275 0.425 -1.082 -3.433 1.090 0.107 RESID 27 (L): 1.819 -0.117 -0.602 0.802 0.962 -0.824 RESID 28 (Q): -0.699 0.683 -0.123 0.896 -0.724 1.402 RESID 29 (G): -2.688 ----- 0.985 -0.026 ----- 0.482 RESID 30 (E): -1.317 0.053 0.577 0.453 -0.316 -0.252 RESID 31 (Y): 1.046 0.032 1.107 0.605 0.967 0.242 RESID 32 (R): 4.217 0.354 1.278 -0.308 -0.226 0.641 RESID 33 (S): 0.387 -0.063 -0.640 0.168 -0.048 0.117 RESID 34 (L): -3.078 0.084 0.343 0.071 0.838 -0.285 RESID 35 (T): -3.268 0.016 0.418 0.224 2.369 0.318 RESID 36 (G): 1.476 ----- -0.553 0.093 ----- 0.716 RESID 37 (D): 2.875 0.019 -0.176 0.347 0.951 0.893 RESID 38 (W): -5.184 0.268 -0.054 -1.017 0.870 -0.086 RESID 39 (I): 0.987 -0.001 1.632 0.008 1.018 1.461 RESID 40 (P): ----- -0.126 -1.818 0.168 -1.580 ----- RESID 41 (F): -1.327 -0.533 -0.866 -0.953 0.822 -0.259 RESID 42 (K): 3.697 0.668 3.149 0.423 0.045 0.135 RESID 43 (Q): 4.905 -0.107 0.259 0.635 -0.575 0.665 RESID 44 (L): -1.759 0.010 -1.896 -0.492 -1.572 -0.664 RESID 45 (G): 0.835 ----- -0.564 0.395 ----- -0.168 RESID 46 (Y): -1.093 -0.013 -0.402 0.278 3.059 0.362 RESID 47 (P): ----- 0.077 0.368 -0.434 0.169 ----- RESID 48 (T): -3.155 -0.206 -1.814 -0.723 1.691 -0.678 RESID 49 (L): -1.118 -0.472 -0.569 -0.609 -0.493 -0.398 RESID 50 (E): -0.051 -0.476 -1.656 1.332 -0.051 0.237 RESID 51 (A): -3.010 -0.140 0.844 0.114 -0.121 0.311 RESID 52 (Y): -2.760 -0.378 1.336 -1.341 -0.887 -0.766 RESID 53 (L): 3.562 -0.509 0.443 -0.061 -0.924 0.494 RESID 54 (R): -3.798 -0.288 -1.736 -0.166 -0.186 -0.618 RESID 55 (S): 2.353 -0.014 0.057 -0.261 0.588 -0.109 RESID 56 (V): -7.458 0.529 0.341 -0.287 -1.118 -0.271 RESID 57 (P): ----- 0.143 0.216 0.028 0.120 ----- RESID 58 (A): -0.135 0.050 -0.689 -0.808 -0.902 0.332 RESID 59 (V): 3.583 -0.356 -0.838 0.951 -0.809 0.382 RESID 60 (V): -2.205 0.341 -1.396 -2.033 -0.934 -0.359 RESID 61 (R): 7.589 -0.277 0.788 -0.983 -1.753 0.288 RESID 62 (I): 7.809 -0.457 1.156 -0.167 -2.721 0.423 RESID 63 (E): 4.206 -0.063 -0.879 -0.029 1.453 0.058 RESID 64 (A): -1.755 0.407 0.523 -0.648 0.426 0.188 RESID 65 (S): -0.213 0.146 -0.161 -0.139 0.961 0.303 RESID 66 (R): -2.532 -0.049 0.567 0.662 0.121 0.144 RESID 67 (S): -3.161 0.047 -0.479 -0.253 -0.177 0.237 RESID 68 (G): 1.890 ----- -0.085 0.021 ----- 0.126 RESID 69 (E): -0.688 -0.204 -0.166 0.583 -0.279 -0.531 RESID 70 (I): 4.941 -0.478 0.865 1.500 -4.092 0.511 RESID 71 (V): 0.481 -0.293 -1.244 1.803 0.719 -0.028 RESID 72 (C): -2.652 -0.021 -0.655 -0.713 0.014 -0.542 RESID 73 (Y): 0.255 0.236 0.851 -0.817 -0.625 -0.038 RESID 74 (A): 0.953 -0.240 2.272 0.947 -2.148 0.222 RESID 75 (V): 6.320 -0.487 0.184 0.989 -2.023 -0.586 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 70 Average Difference: -0.186 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 79 Average Difference: -0.034 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 74 Average Difference: 0.051 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 74 Average Difference: 0.028 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 69 Average Difference: 0.075 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 70 Average Difference: -0.076 +/- 0.498 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.020 2.887 RESID 2 (L): HA 4.299 4.299 4.403 -0.104 RESID 2 (L): C 177.892 177.892 178.068 -0.176 RESID 2 (L): CA 55.749 55.749 54.432 1.317 RESID 2 (L): CB 42.001 42.001 42.587 -0.587 RESID 2 (L): H 8.636 8.636 8.455 0.181 RESID 3 (E): N 122.649 122.649 121.842 0.807 RESID 3 (E): HA 4.172 4.172 3.961 0.211 RESID 3 (E): C 177.481 177.481 178.537 -1.056 RESID 3 (E): CA 58.106 58.106 60.043 -1.937 RESID 3 (E): CB 28.874 28.874 29.703 -0.829 RESID 3 (E): H 8.594 8.594 8.947 -0.353 RESID 4 (A): N 121.929 121.929 121.366 0.563 RESID 4 (A): HA 3.944 3.944 4.176 -0.232 RESID 4 (A): C 180.419 180.419 179.427 0.992 RESID 4 (A): CA 55.686 55.686 55.085 0.601 RESID 4 (A): CB 18.587 18.587 17.987 0.600 RESID 4 (A): H 8.744 8.744 8.373 0.371 RESID 5 (D): N 117.514 117.514 119.621 -2.107 RESID 5 (D): HA 4.482 4.482 4.489 -0.007 RESID 5 (D): C 178.010 178.010 178.192 -0.182 RESID 5 (D): CA 56.603 56.603 56.821 -0.218 RESID 5 (D): CB 40.353 40.353 40.681 -0.328 RESID 5 (D): H 8.071 8.071 8.283 -0.212 RESID 6 (L): N 122.640 122.640 121.351 1.289 RESID 6 (L): HA 4.165 4.165 3.998 0.167 RESID 6 (L): C 178.699 178.699 178.470 0.229 RESID 6 (L): CA 57.986 57.986 58.389 -0.403 RESID 6 (L): CB 41.675 41.675 42.141 -0.466 RESID 6 (L): H 7.713 7.713 8.203 -0.490 RESID 7 (V): N 119.303 119.303 114.916 4.387 RESID 7 (V): HA 4.025 4.025 3.775 0.250 RESID 7 (V): C 178.570 178.570 177.935 0.635 RESID 7 (V): CA 65.683 65.683 66.806 -1.123 RESID 7 (V): CB 31.841 31.841 31.512 0.329 RESID 7 (V): H 8.115 8.115 8.103 0.012 RESID 8 (S): N 113.146 113.146 118.518 -5.372 RESID 8 (S): HA 4.042 4.042 4.331 -0.289 RESID 8 (S): C 176.364 176.364 176.737 -0.373 RESID 8 (S): CA 62.600 62.600 62.673 -0.073 RESID 8 (S): CB 61.596 61.596 63.166 -1.570 RESID 8 (S): H 7.796 7.796 8.322 -0.526 RESID 9 (K): N 121.690 121.690 122.164 -0.474 RESID 9 (K): HA 4.044 4.044 3.988 0.056 RESID 9 (K): C 180.048 180.048 178.754 1.294 RESID 9 (K): CA 60.002 60.002 59.782 0.220 RESID 9 (K): CB 32.839 32.839 32.341 0.498 RESID 9 (K): H 7.754 7.754 8.334 -0.580 RESID 10 (M): N 119.794 119.794 118.420 1.374 RESID 10 (M): HA 4.420 4.420 4.148 0.272 RESID 10 (M): C 178.151 178.151 178.188 -0.037 RESID 10 (M): CA 57.095 57.095 58.106 -1.011 RESID 10 (M): CB 31.599 31.599 31.872 -0.273 RESID 10 (M): H 8.451 8.451 8.467 -0.016 RESID 11 (L): N 122.035 122.035 122.142 -0.107 RESID 11 (L): HA 4.207 4.207 4.132 0.075 RESID 11 (L): C 178.526 178.526 177.997 0.529 RESID 11 (L): CA 58.178 58.178 59.072 -0.893 RESID 11 (L): CB 42.148 42.148 41.661 0.487 RESID 11 (L): H 9.301 9.301 8.896 0.405 RESID 12 (R): N 118.150 118.150 119.419 -1.269 RESID 12 (R): HA 3.839 3.839 3.863 -0.024 RESID 12 (R): C 177.951 177.951 178.467 -0.516 RESID 12 (R): CA 60.500 60.500 59.139 1.361 RESID 12 (R): CB 29.966 29.966 29.646 0.320 RESID 12 (R): H 8.248 8.248 8.394 -0.146 RESID 13 (A): N 120.291 120.291 121.477 -1.186 RESID 13 (A): HA 4.150 4.150 4.126 0.024 RESID 13 (A): C 181.072 181.072 179.889 1.183 RESID 13 (A): CA 55.371 55.371 54.926 0.445 RESID 13 (A): CB 17.845 17.845 18.311 -0.466 RESID 13 (A): H 7.587 7.587 8.267 -0.680 RESID 14 (V): N 119.183 119.183 119.318 -0.135 RESID 14 (V): HA 3.858 3.858 3.313 0.545 RESID 14 (V): C 178.531 178.531 177.995 0.536 RESID 14 (V): CA 65.552 65.552 66.818 -1.266 RESID 14 (V): CB 32.190 32.190 31.595 0.595 RESID 14 (V): H 8.324 8.324 7.970 0.354 RESID 15 (L): N 120.498 120.498 118.607 1.891 RESID 15 (L): HA 3.985 3.985 3.974 0.011 RESID 15 (L): C 179.935 179.935 179.652 0.283 RESID 15 (L): CA 58.474 58.474 57.508 0.966 RESID 15 (L): CB 41.885 41.885 41.541 0.344 RESID 15 (L): H 8.388 8.388 8.030 0.358 RESID 16 (Q): N 117.835 117.835 117.796 0.039 RESID 16 (Q): HA 3.981 3.981 4.110 -0.129 RESID 16 (Q): C 177.304 177.304 178.299 -0.995 RESID 16 (Q): CA 58.668 58.668 58.049 0.619 RESID 16 (Q): CB 28.274 28.274 28.489 -0.215 RESID 16 (Q): H 8.689 8.689 7.930 0.759 RESID 17 (S): N 111.043 111.043 115.184 -4.141 RESID 17 (S): HA 4.386 4.386 4.321 0.065 RESID 17 (S): C 173.630 173.630 176.191 -2.561 RESID 17 (S): CA 59.252 59.252 60.877 -1.625 RESID 17 (S): CB 63.600 63.600 63.679 -0.079 RESID 17 (S): H 7.461 7.461 8.049 -0.588 RESID 18 (H): N 121.324 121.324 119.939 1.385 RESID 18 (H): HA 4.824 4.824 4.860 -0.036 RESID 18 (H): C 174.835 174.835 175.035 -0.200 RESID 18 (H): CA 54.386 54.386 52.533 1.853 RESID 18 (H): CB 28.657 28.657 27.739 0.918 RESID 18 (H): H 7.692 7.692 7.935 -0.243 RESID 19 (K): N 123.925 123.925 121.094 2.831 RESID 19 (K): HA 4.161 4.161 4.124 0.037 RESID 19 (K): C 177.562 177.562 177.577 -0.015 RESID 19 (K): CA 59.316 59.316 58.547 0.769 RESID 19 (K): CB 32.202 32.202 31.930 0.272 RESID 19 (K): H 8.809 8.809 7.653 1.156 RESID 20 (N): N 115.473 115.473 116.839 -1.366 RESID 20 (N): HA 5.073 5.073 4.677 0.396 RESID 20 (N): C 174.783 174.783 175.592 -0.809 RESID 20 (N): CA 52.835 52.835 53.660 -0.825 RESID 20 (N): CB 38.540 38.540 38.997 -0.457 RESID 20 (N): H 8.784 8.784 8.263 0.521 RESID 21 (G): N 107.402 107.402 107.420 -0.018 RESID 21 (G): C 172.572 172.572 172.986 -0.414 RESID 21 (G): CA 44.739 44.739 44.369 0.370 RESID 21 (G): H 7.743 7.743 7.856 -0.113 RESID 22 (I): N 117.796 117.796 115.552 2.244 RESID 22 (I): HA 4.272 4.272 4.673 -0.401 RESID 22 (I): C 175.452 175.452 175.095 0.357 RESID 22 (I): CA 59.468 59.468 59.256 0.212 RESID 22 (I): CB 41.833 41.833 40.391 1.442 RESID 22 (I): H 8.509 8.509 8.064 0.445 RESID 23 (V): N 124.597 124.597 121.639 2.958 RESID 23 (V): HA 4.585 4.585 4.514 0.071 RESID 23 (V): C 177.566 177.566 177.643 -0.077 RESID 23 (V): CA 62.227 62.227 62.166 0.061 RESID 23 (V): CB 31.945 31.945 32.295 -0.350 RESID 23 (V): H 8.524 8.524 8.281 0.243 RESID 24 (L): N 124.858 124.858 121.722 3.136 RESID 24 (L): HA 4.011 4.011 4.336 -0.325 RESID 24 (L): C 175.569 175.569 176.591 -1.022 RESID 24 (L): CA 60.394 60.394 58.903 1.491 RESID 24 (L): CB 39.402 39.402 38.855 0.548 RESID 24 (L): H 8.816 8.816 8.227 0.589 RESID 25 (P): HA 4.401 4.401 4.279 0.122 RESID 25 (P): C 177.600 177.600 179.256 -1.656 RESID 25 (P): CA 65.549 65.549 65.838 -0.289 RESID 25 (P): CB 31.458 31.458 30.855 0.603 RESID 26 (R): N 115.136 115.136 119.332 -4.196 RESID 26 (R): HA 4.511 4.511 4.120 0.391 RESID 26 (R): C 177.152 177.152 178.205 -1.053 RESID 26 (R): CA 55.853 55.853 59.336 -3.482 RESID 26 (R): CB 30.981 30.981 29.982 1.000 RESID 26 (R): H 7.869 7.869 7.807 0.062 RESID 27 (L): N 122.984 122.984 121.890 1.094 RESID 27 (L): HA 3.842 3.842 3.986 -0.144 RESID 27 (L): C 177.872 177.872 178.495 -0.623 RESID 27 (L): CA 59.458 59.458 58.659 0.799 RESID 27 (L): CB 42.326 42.326 41.377 0.949 RESID 27 (L): H 7.870 7.870 8.667 -0.797 RESID 28 (Q): N 117.382 117.382 117.796 -0.414 RESID 28 (Q): HA 4.689 4.689 4.058 0.631 RESID 28 (Q): C 178.888 178.888 179.090 -0.202 RESID 28 (Q): CA 60.243 60.243 59.680 0.563 RESID 28 (Q): CB 27.811 27.811 28.436 -0.625 RESID 28 (Q): H 9.217 9.217 8.121 1.096 RESID 29 (G): N 105.066 105.066 108.172 -3.106 RESID 29 (G): C 177.579 177.579 176.565 1.014 RESID 29 (G): CA 47.254 47.254 47.409 -0.155 RESID 29 (G): H 8.680 8.680 8.688 -0.008 RESID 30 (E): N 121.593 121.593 122.967 -1.374 RESID 30 (E): HA 4.274 4.274 4.199 0.075 RESID 30 (E): C 179.316 179.316 178.955 0.361 RESID 30 (E): CA 59.068 59.068 58.541 0.527 RESID 30 (E): CB 29.077 29.077 29.408 -0.331 RESID 30 (E): H 8.063 8.063 8.320 -0.257 RESID 31 (Y): N 123.143 123.143 122.294 0.849 RESID 31 (Y): HA 4.083 4.083 4.063 0.020 RESID 31 (Y): C 178.379 178.379 177.272 1.107 RESID 31 (Y): CA 62.406 62.406 61.597 0.808 RESID 31 (Y): CB 39.405 39.405 38.487 0.918 RESID 31 (Y): H 9.063 9.063 8.804 0.259 RESID 32 (R): N 123.458 123.458 119.609 3.849 RESID 32 (R): HA 4.281 4.281 3.937 0.344 RESID 32 (R): C 180.186 180.186 178.886 1.300 RESID 32 (R): CA 58.908 58.908 58.426 0.482 RESID 32 (R): CB 29.708 29.708 29.506 0.202 RESID 32 (R): H 9.321 9.321 8.550 0.771 RESID 33 (S): N 116.071 116.071 116.011 0.060 RESID 33 (S): HA 4.048 4.048 4.094 -0.046 RESID 33 (S): C 175.063 175.063 176.103 -1.040 RESID 33 (S): CA 61.856 61.856 61.586 0.270 RESID 33 (S): CB 62.779 62.779 62.841 -0.062 RESID 33 (S): H 8.078 8.078 7.895 0.183 RESID 34 (L): N 118.571 118.571 122.373 -3.802 RESID 34 (L): HA 4.342 4.342 4.167 0.175 RESID 34 (L): C 178.400 178.400 178.619 -0.219 RESID 34 (L): CA 57.073 57.073 57.463 -0.390 RESID 34 (L): CB 43.132 43.132 42.213 0.919 RESID 34 (L): H 7.167 7.167 7.627 -0.460 RESID 35 (T): N 106.425 106.425 109.560 -3.135 RESID 35 (T): HA 4.163 4.163 4.033 0.130 RESID 35 (T): C 176.259 176.259 175.920 0.339 RESID 35 (T): CA 62.637 62.637 62.766 -0.128 RESID 35 (T): CB 71.659 71.659 69.674 1.985 RESID 35 (T): H 8.168 8.168 7.805 0.363 RESID 36 (G): N 112.162 112.162 112.140 0.022 RESID 36 (G): C 172.464 172.464 172.805 -0.341 RESID 36 (G): CA 45.225 45.225 45.050 0.175 RESID 36 (G): H 8.759 8.759 7.970 0.789 RESID 37 (D): N 121.106 121.106 118.627 2.479 RESID 37 (D): HA 4.733 4.733 4.719 0.014 RESID 37 (D): C 173.861 173.861 174.126 -0.265 RESID 37 (D): CA 52.159 52.159 51.980 0.179 RESID 37 (D): CB 44.573 44.573 43.519 1.054 RESID 37 (D): H 8.414 8.414 7.499 0.915 RESID 38 (W): N 115.206 115.206 120.410 -5.204 RESID 38 (W): HA 5.107 5.107 4.889 0.218 RESID 38 (W): C 177.125 177.125 177.855 -0.730 RESID 38 (W): CA 54.889 54.889 56.456 -1.567 RESID 38 (W): CB 31.592 31.592 30.755 0.837 RESID 38 (W): H 8.016 8.016 8.376 -0.360 RESID 39 (I): N 123.723 123.723 123.581 0.142 RESID 39 (I): HA 3.512 3.512 3.768 -0.256 RESID 39 (I): C 177.199 177.199 176.246 0.953 RESID 39 (I): CA 60.467 60.467 61.414 -0.947 RESID 39 (I): CB 38.133 38.133 37.834 0.298 RESID 39 (I): H 10.079 10.079 9.241 0.838 RESID 40 (P): HA 4.600 4.600 4.701 -0.101 RESID 40 (P): C 174.997 174.997 176.744 -1.747 RESID 40 (P): CA 62.511 62.511 62.407 0.104 RESID 40 (P): CB 27.857 27.857 29.294 -1.437 RESID 41 (F): N 118.808 118.808 120.267 -1.459 RESID 41 (F): HA 3.737 3.737 4.191 -0.454 RESID 41 (F): C 175.891 175.891 176.779 -0.888 RESID 41 (F): CA 60.911 60.911 61.744 -0.833 RESID 41 (F): CB 38.412 38.412 37.627 0.785 RESID 41 (F): H 7.647 7.647 7.880 -0.233 RESID 42 (K): N 123.543 123.543 119.963 3.580 RESID 42 (K): HA 4.763 4.763 4.090 0.673 RESID 42 (K): C 181.828 181.828 178.640 3.188 RESID 42 (K): CA 58.959 58.959 58.811 0.148 RESID 42 (K): CB 31.599 31.599 31.610 -0.011 RESID 42 (K): H 7.387 7.387 7.284 0.103 RESID 43 (Q): N 123.171 123.171 118.033 5.138 RESID 43 (Q): HA 3.896 3.896 4.014 -0.118 RESID 43 (Q): C 178.167 178.167 177.916 0.251 RESID 43 (Q): CA 59.066 59.066 58.360 0.706 RESID 43 (Q): CB 27.702 27.702 28.231 -0.529 RESID 43 (Q): H 8.567 8.567 7.786 0.781 RESID 44 (L): N 116.472 116.472 118.522 -2.050 RESID 44 (L): HA 4.255 4.255 4.189 0.066 RESID 44 (L): C 176.103 176.103 178.113 -2.010 RESID 44 (L): CA 55.308 55.308 56.093 -0.785 RESID 44 (L): CB 41.374 41.374 42.861 -1.487 RESID 44 (L): H 7.544 7.544 8.241 -0.697 RESID 45 (G): N 104.932 104.932 103.787 1.145 RESID 45 (G): C 173.844 173.844 174.403 -0.559 RESID 45 (G): CA 44.826 44.826 44.416 0.410 RESID 45 (G): H 7.741 7.741 7.925 -0.184 RESID 46 (Y): N 119.946 119.946 121.116 -1.170 RESID 46 (Y): HA 4.839 4.839 4.862 -0.023 RESID 46 (Y): C 174.575 174.575 174.965 -0.390 RESID 46 (Y): CA 56.349 56.349 56.033 0.316 RESID 46 (Y): CB 41.464 41.464 38.444 3.020 RESID 46 (Y): H 8.332 8.332 7.940 0.392 RESID 47 (P): HA 4.556 4.556 4.537 0.019 RESID 47 (P): C 177.125 177.125 176.223 0.902 RESID 47 (P): CA 64.115 64.115 64.960 -0.845 RESID 47 (P): CB 32.152 32.152 31.899 0.253 RESID 48 (T): N 105.643 105.643 107.270 -1.627 RESID 48 (T): HA 4.129 4.129 4.345 -0.216 RESID 48 (T): C 173.270 173.270 174.528 -1.258 RESID 48 (T): CA 58.738 58.738 59.889 -1.151 RESID 48 (T): CB 73.254 73.254 71.543 1.711 RESID 48 (T): H 6.939 6.939 7.679 -0.740 RESID 49 (L): N 121.743 121.743 122.840 -1.097 RESID 49 (L): HA 3.325 3.325 3.911 -0.586 RESID 49 (L): C 178.195 178.195 178.652 -0.457 RESID 49 (L): CA 57.551 57.551 57.594 -0.043 RESID 49 (L): CB 40.517 40.517 40.564 -0.047 RESID 49 (L): H 7.849 7.849 8.159 -0.310 RESID 50 (E): N 118.706 118.706 119.093 -0.387 RESID 50 (E): HA 3.411 3.411 3.883 -0.472 RESID 50 (E): C 176.853 176.853 178.520 -1.667 RESID 50 (E): CA 60.720 60.720 59.407 1.313 RESID 50 (E): CB 28.696 28.696 28.722 -0.026 RESID 50 (E): H 8.981 8.981 8.732 0.249 RESID 51 (A): N 119.673 119.673 122.678 -3.005 RESID 51 (A): HA 3.885 3.885 4.019 -0.134 RESID 51 (A): C 180.232 180.232 179.423 0.809 RESID 51 (A): CA 55.127 55.127 55.079 0.048 RESID 51 (A): CB 18.345 18.345 18.469 -0.124 RESID 51 (A): H 8.001 8.001 7.886 0.115 RESID 52 (Y): N 117.474 117.474 120.410 -2.936 RESID 52 (Y): HA 2.898 2.898 3.270 -0.372 RESID 52 (Y): C 178.563 178.563 177.664 0.899 RESID 52 (Y): CA 59.876 59.876 61.268 -1.392 RESID 52 (Y): CB 37.365 37.365 38.216 -0.851 RESID 52 (Y): H 7.218 7.218 8.025 -0.807 RESID 53 (L): N 121.106 121.106 118.395 2.711 RESID 53 (L): HA 3.221 3.221 3.604 -0.383 RESID 53 (L): C 179.706 179.706 179.251 0.455 RESID 53 (L): CA 57.334 57.334 57.545 -0.211 RESID 53 (L): CB 40.788 40.788 41.516 -0.728 RESID 53 (L): H 8.440 8.440 8.267 0.173 RESID 54 (R): N 116.303 116.303 119.940 -3.637 RESID 54 (R): HA 3.722 3.722 4.006 -0.284 RESID 54 (R): C 176.071 176.071 177.779 -1.708 RESID 54 (R): CA 58.463 58.463 58.633 -0.170 RESID 54 (R): CB 29.735 29.735 29.926 -0.191 RESID 54 (R): H 7.998 7.998 8.609 -0.611 RESID 55 (S): N 115.365 115.365 113.574 1.791 RESID 55 (S): HA 4.357 4.357 4.382 -0.025 RESID 55 (S): C 173.970 173.970 174.047 -0.077 RESID 55 (S): CA 59.762 59.762 60.016 -0.254 RESID 55 (S): CB 63.886 63.886 63.367 0.519 RESID 55 (S): H 7.491 7.491 7.516 -0.025 RESID 56 (V): N 113.059 113.059 121.001 -7.942 RESID 56 (V): HA 5.090 5.090 4.623 0.467 RESID 56 (V): C 174.276 174.276 173.907 0.369 RESID 56 (V): CA 58.444 58.444 58.789 -0.345 RESID 56 (V): CB 31.559 31.559 32.754 -1.195 RESID 56 (V): H 6.729 6.729 7.184 -0.455 RESID 57 (P): HA 4.902 4.902 4.766 0.136 RESID 57 (P): C 177.563 177.563 177.316 0.247 RESID 57 (P): CA 64.541 64.541 64.509 0.032 RESID 57 (P): CB 31.768 31.768 31.667 0.101 RESID 58 (A): N 120.004 120.004 120.104 -0.100 RESID 58 (A): HA 4.327 4.327 4.274 0.053 RESID 58 (A): C 177.191 177.191 177.861 -0.670 RESID 58 (A): CA 52.795 52.795 53.580 -0.785 RESID 58 (A): CB 18.427 18.427 19.325 -0.898 RESID 58 (A): H 8.397 8.397 8.057 0.340 RESID 59 (V): N 116.635 116.635 113.164 3.471 RESID 59 (V): HA 4.032 4.032 4.434 -0.402 RESID 59 (V): C 174.238 174.238 175.056 -0.818 RESID 59 (V): CA 63.741 63.741 63.065 0.676 RESID 59 (V): CB 34.115 34.115 34.813 -0.698 RESID 59 (V): H 8.080 8.080 7.644 0.436 RESID 60 (V): N 117.153 117.153 119.303 -2.150 RESID 60 (V): HA 4.911 4.911 4.703 0.208 RESID 60 (V): C 172.258 172.258 173.788 -1.530 RESID 60 (V): CA 59.006 59.006 60.542 -1.536 RESID 60 (V): CB 35.461 35.461 36.127 -0.666 RESID 60 (V): H 7.791 7.791 8.191 -0.400 RESID 61 (R): N 129.658 129.658 121.336 8.322 RESID 61 (R): HA 4.727 4.727 4.678 0.049 RESID 61 (R): C 174.437 174.437 173.603 0.834 RESID 61 (R): CA 54.117 54.117 55.455 -1.338 RESID 61 (R): CB 32.754 32.754 34.416 -1.662 RESID 61 (R): H 9.208 9.208 9.007 0.201 RESID 62 (I): N 125.775 125.775 117.972 7.803 RESID 62 (I): HA 4.917 4.917 5.365 -0.448 RESID 62 (I): C 175.842 175.842 174.545 1.297 RESID 62 (I): CA 59.545 59.545 59.830 -0.285 RESID 62 (I): CB 39.645 39.645 42.454 -2.809 RESID 62 (I): H 8.736 8.736 8.312 0.424 RESID 63 (E): N 127.114 127.114 123.014 4.100 RESID 63 (E): HA 4.677 4.677 4.710 -0.033 RESID 63 (E): C 174.409 174.409 175.389 -0.980 RESID 63 (E): CA 54.791 54.791 55.202 -0.411 RESID 63 (E): CB 33.078 33.078 32.082 0.996 RESID 63 (E): H 9.197 9.197 9.091 0.106 RESID 64 (A): N 127.913 127.913 130.084 -2.171 RESID 64 (A): HA 5.026 5.026 4.662 0.364 RESID 64 (A): C 177.717 177.717 177.236 0.481 RESID 64 (A): CA 51.070 51.070 51.713 -0.643 RESID 64 (A): CB 19.550 19.550 18.740 0.810 RESID 64 (A): H 8.779 8.779 8.683 0.096 RESID 65 (S): N 119.364 119.364 120.168 -0.804 RESID 65 (S): HA 4.665 4.665 4.491 0.174 RESID 65 (S): C 176.518 176.518 176.691 -0.173 RESID 65 (S): CA 57.096 57.096 57.005 0.090 RESID 65 (S): CB 65.234 65.234 64.085 1.149 RESID 65 (S): H 8.951 8.951 8.568 0.383 RESID 66 (R): N 123.143 123.143 126.057 -2.914 RESID 66 (R): HA 4.153 4.153 4.182 -0.029 RESID 66 (R): C 177.356 177.356 176.600 0.756 RESID 66 (R): CA 58.973 58.973 57.626 1.347 RESID 66 (R): CB 29.659 29.659 29.610 0.049 RESID 66 (R): H 9.075 9.075 8.901 0.174 RESID 67 (S): N 112.081 112.081 115.768 -3.687 RESID 67 (S): HA 4.416 4.416 4.406 0.010 RESID 67 (S): C 175.146 175.146 175.367 -0.221 RESID 67 (S): CA 58.413 58.413 58.301 0.112 RESID 67 (S): CB 63.477 63.477 63.498 -0.021 RESID 67 (S): H 8.083 8.083 7.734 0.349 RESID 68 (G): N 110.519 110.519 109.409 1.110 RESID 68 (G): C 174.116 174.116 173.564 0.552 RESID 68 (G): CA 45.114 45.114 45.266 -0.152 RESID 68 (G): H 7.974 7.974 7.877 0.097 RESID 69 (E): N 120.663 120.663 119.003 1.660 RESID 69 (E): HA 4.289 4.289 4.678 -0.389 RESID 69 (E): C 175.352 175.352 174.705 0.647 RESID 69 (E): CA 56.082 56.082 54.441 1.641 RESID 69 (E): CB 30.517 30.517 33.157 -2.640 RESID 69 (E): H 7.630 7.630 7.814 -0.184 RESID 70 (I): N 125.775 125.775 121.990 3.785 RESID 70 (I): HA 4.367 4.367 4.934 -0.567 RESID 70 (I): C 174.613 174.613 173.754 0.859 RESID 70 (I): CA 60.876 60.876 59.455 1.421 RESID 70 (I): CB 37.465 37.465 41.264 -3.799 RESID 70 (I): H 8.753 8.753 8.434 0.319 RESID 71 (V): N 128.300 128.300 127.647 0.653 RESID 71 (V): HA 4.153 4.153 4.444 -0.291 RESID 71 (V): C 173.544 173.544 174.616 -1.072 RESID 71 (V): CA 61.736 61.736 60.361 1.375 RESID 71 (V): CB 33.763 33.763 33.790 -0.027 RESID 71 (V): H 8.724 8.724 8.823 -0.099 RESID 72 (C): N 122.823 122.823 125.053 -2.230 RESID 72 (C): HA 4.948 4.948 4.967 -0.019 RESID 72 (C): C 173.200 173.200 173.810 -0.610 RESID 72 (C): CA 57.176 57.176 58.097 -0.921 RESID 72 (C): CB 29.712 29.712 29.346 0.366 RESID 72 (C): H 8.200 8.200 8.657 -0.457 RESID 73 (Y): N 119.584 119.584 119.058 0.526 RESID 73 (Y): HA 5.013 5.013 4.758 0.255 RESID 73 (Y): C 175.779 175.779 174.816 0.963 RESID 73 (Y): CA 56.289 56.289 57.139 -0.850 RESID 73 (Y): CB 42.505 42.505 43.065 -0.560 RESID 73 (Y): H 9.265 9.265 9.266 -0.001 RESID 74 (A): N 122.844 122.844 121.873 0.971 RESID 74 (A): HA 4.423 4.423 4.589 -0.166 RESID 74 (A): C 177.907 177.907 175.742 2.165 RESID 74 (A): CA 52.151 52.151 51.356 0.795 RESID 74 (A): CB 18.915 18.915 20.648 -1.733 RESID 74 (A): H 9.145 9.145 8.939 0.206 RESID 75 (V): N 123.434 123.434 116.812 6.622 RESID 75 (V): HA 3.826 3.826 4.336 -0.510 RESID 75 (V): C 174.995 174.995 174.662 0.333 RESID 75 (V): CA 63.379 63.379 61.963 1.416 RESID 75 (V): CB 32.715 32.715 34.950 -2.235 RESID 75 (V): H 7.894 7.894 8.689 -0.795 N HA C CA CB H RESID 3 (E): 0.807 0.211 -1.056 -1.937 -0.829 -0.353 RESID 4 (A): 0.563 -0.232 0.992 0.601 0.600 0.371 RESID 5 (D): -2.107 -0.007 -0.182 -0.218 -0.328 -0.212 RESID 6 (L): 1.289 0.167 0.229 -0.403 -0.466 -0.490 RESID 7 (V): 4.387 0.250 0.635 -1.123 0.329 0.012 RESID 8 (S): -5.372 -0.289 -0.373 -0.073 -1.570 -0.526 RESID 9 (K): -0.474 0.056 1.294 0.220 0.498 -0.580 RESID 10 (M): 1.374 0.272 -0.037 -1.011 -0.273 -0.016 RESID 11 (L): -0.107 0.075 0.529 -0.893 0.487 0.405 RESID 12 (R): -1.269 -0.024 -0.516 1.361 0.320 -0.146 RESID 13 (A): -1.186 0.024 1.183 0.445 -0.466 -0.680 RESID 14 (V): -0.135 0.545 0.536 -1.266 0.595 0.354 RESID 15 (L): 1.891 0.011 0.283 0.966 0.344 0.358 RESID 16 (Q): 0.039 -0.129 -0.995 0.619 -0.215 0.759 RESID 17 (S): -4.141 0.065 -2.561 -1.625 -0.079 -0.588 RESID 18 (H): 1.385 -0.036 -0.200 1.853 0.918 -0.243 RESID 19 (K): 2.831 0.037 -0.015 0.769 0.272 1.156 RESID 20 (N): -1.366 0.396 -0.809 -0.825 -0.457 0.521 RESID 21 (G): -0.018 ----- -0.414 0.370 ----- -0.113 RESID 22 (I): 2.244 -0.401 0.357 0.212 1.442 0.445 RESID 23 (V): 2.958 0.071 -0.077 0.061 -0.350 0.243 RESID 24 (L): 3.136 -0.325 -1.022 1.491 0.548 0.589 RESID 25 (P): ----- 0.122 -1.656 -0.289 0.603 ----- RESID 26 (R): -4.196 0.391 -1.053 -3.482 1.000 0.062 RESID 27 (L): 1.094 -0.144 -0.623 0.799 0.949 -0.797 RESID 28 (Q): -0.414 0.631 -0.202 0.563 -0.625 1.096 RESID 29 (G): -3.106 ----- 1.014 -0.155 ----- -0.008 RESID 30 (E): -1.374 0.075 0.361 0.527 -0.331 -0.257 RESID 31 (Y): 0.849 0.020 1.107 0.808 0.918 0.259 RESID 32 (R): 3.849 0.344 1.300 0.482 0.202 0.771 RESID 33 (S): 0.060 -0.046 -1.040 0.270 -0.062 0.183 RESID 34 (L): -3.802 0.175 -0.219 -0.390 0.919 -0.460 RESID 35 (T): -3.135 0.130 0.339 -0.128 1.985 0.363 RESID 36 (G): 0.022 ----- -0.341 0.175 ----- 0.789 RESID 37 (D): 2.479 0.014 -0.265 0.179 1.054 0.915 RESID 38 (W): -5.204 0.218 -0.730 -1.567 0.837 -0.360 RESID 39 (I): 0.142 -0.256 0.953 -0.947 0.298 0.838 RESID 40 (P): ----- -0.101 -1.747 0.104 -1.437 ----- RESID 41 (F): -1.459 -0.454 -0.888 -0.833 0.785 -0.233 RESID 42 (K): 3.580 0.673 3.188 0.148 -0.011 0.103 RESID 43 (Q): 5.138 -0.118 0.251 0.706 -0.529 0.781 RESID 44 (L): -2.050 0.066 -2.010 -0.785 -1.487 -0.697 RESID 45 (G): 1.145 ----- -0.559 0.410 ----- -0.184 RESID 46 (Y): -1.170 -0.023 -0.390 0.316 3.020 0.392 RESID 47 (P): ----- 0.019 0.902 -0.845 0.253 ----- RESID 48 (T): -1.627 -0.216 -1.258 -1.151 1.711 -0.740 RESID 49 (L): -1.097 -0.586 -0.457 -0.043 -0.047 -0.310 RESID 50 (E): -0.387 -0.472 -1.667 1.313 -0.026 0.249 RESID 51 (A): -3.005 -0.134 0.809 0.048 -0.124 0.115 RESID 52 (Y): -2.936 -0.372 0.899 -1.392 -0.851 -0.807 RESID 53 (L): 2.711 -0.383 0.455 -0.211 -0.728 0.173 RESID 54 (R): -3.637 -0.284 -1.708 -0.170 -0.191 -0.611 RESID 55 (S): 1.791 -0.025 -0.077 -0.254 0.519 -0.025 RESID 56 (V): -7.942 0.467 0.369 -0.345 -1.195 -0.455 RESID 57 (P): ----- 0.136 0.247 0.032 0.101 ----- RESID 58 (A): -0.100 0.053 -0.670 -0.785 -0.898 0.340 RESID 59 (V): 3.471 -0.402 -0.818 0.676 -0.698 0.436 RESID 60 (V): -2.150 0.208 -1.530 -1.536 -0.666 -0.400 RESID 61 (R): 8.322 0.049 0.834 -1.338 -1.662 0.201 RESID 62 (I): 7.803 -0.448 1.297 -0.285 -2.809 0.424 RESID 63 (E): 4.100 -0.033 -0.980 -0.411 0.996 0.106 RESID 64 (A): -2.171 0.364 0.481 -0.643 0.810 0.096 RESID 65 (S): -0.804 0.174 -0.173 0.090 1.149 0.383 RESID 66 (R): -2.914 -0.029 0.756 1.347 0.049 0.174 RESID 67 (S): -3.687 0.010 -0.221 0.112 -0.021 0.349 RESID 68 (G): 1.110 ----- 0.552 -0.152 ----- 0.097 RESID 69 (E): 1.660 -0.389 0.647 1.641 -2.640 -0.184 RESID 70 (I): 3.785 -0.567 0.859 1.421 -3.799 0.319 RESID 71 (V): 0.653 -0.291 -1.072 1.375 -0.027 -0.099 RESID 72 (C): -2.230 -0.019 -0.610 -0.921 0.366 -0.457 RESID 73 (Y): 0.526 0.255 0.963 -0.850 -0.560 -0.001 RESID 74 (A): 0.971 -0.166 2.165 0.795 -1.733 0.206 RESID 75 (V): 6.622 -0.510 0.333 1.416 -2.235 -0.795 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 70 Average Difference: -0.156 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 79 Average Difference: -0.027 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 74 Average Difference: 0.058 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 74 Average Difference: 0.044 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 69 Average Difference: 0.089 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 70 Average Difference: -0.054 +/- 0.477 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.138 2.769 RESID 2 (L): HA 4.299 4.299 4.342 -0.043 RESID 2 (L): C 177.892 177.892 178.312 -0.420 RESID 2 (L): CA 55.749 55.749 54.530 1.219 RESID 2 (L): CB 42.001 42.001 42.344 -0.344 RESID 2 (L): H 8.636 8.636 8.348 0.288 RESID 3 (E): N 122.649 122.649 122.683 -0.034 RESID 3 (E): HA 4.172 4.172 3.956 0.216 RESID 3 (E): C 177.481 177.481 178.521 -1.040 RESID 3 (E): CA 58.106 58.106 60.255 -2.149 RESID 3 (E): CB 28.874 28.874 29.776 -0.901 RESID 3 (E): H 8.594 8.594 8.996 -0.402 RESID 4 (A): N 121.929 121.929 119.576 2.353 RESID 4 (A): HA 3.944 3.944 4.184 -0.240 RESID 4 (A): C 180.419 180.419 179.799 0.620 RESID 4 (A): CA 55.686 55.686 55.143 0.543 RESID 4 (A): CB 18.587 18.587 18.189 0.398 RESID 4 (A): H 8.744 8.744 8.392 0.352 RESID 5 (D): N 117.514 117.514 119.664 -2.150 RESID 5 (D): HA 4.482 4.482 4.497 -0.015 RESID 5 (D): C 178.010 178.010 178.082 -0.072 RESID 5 (D): CA 56.603 56.603 56.980 -0.377 RESID 5 (D): CB 40.353 40.353 40.981 -0.628 RESID 5 (D): H 8.071 8.071 7.659 0.412 RESID 6 (L): N 122.640 122.640 121.584 1.056 RESID 6 (L): HA 4.165 4.165 4.038 0.127 RESID 6 (L): C 178.699 178.699 178.566 0.133 RESID 6 (L): CA 57.986 57.986 58.441 -0.456 RESID 6 (L): CB 41.675 41.675 42.222 -0.547 RESID 6 (L): H 7.713 7.713 8.396 -0.683 RESID 7 (V): N 119.303 119.303 114.711 4.592 RESID 7 (V): HA 4.025 4.025 3.760 0.265 RESID 7 (V): C 178.570 178.570 177.966 0.604 RESID 7 (V): CA 65.683 65.683 66.885 -1.202 RESID 7 (V): CB 31.841 31.841 31.524 0.317 RESID 7 (V): H 8.115 8.115 8.278 -0.163 RESID 8 (S): N 113.146 113.146 118.873 -5.727 RESID 8 (S): HA 4.042 4.042 4.393 -0.351 RESID 8 (S): C 176.364 176.364 176.819 -0.455 RESID 8 (S): CA 62.600 62.600 62.398 0.202 RESID 8 (S): CB 61.596 61.596 63.207 -1.611 RESID 8 (S): H 7.796 7.796 8.165 -0.369 RESID 9 (K): N 121.690 121.690 122.740 -1.050 RESID 9 (K): HA 4.044 4.044 4.141 -0.097 RESID 9 (K): C 180.048 180.048 179.064 0.984 RESID 9 (K): CA 60.002 60.002 58.874 1.128 RESID 9 (K): CB 32.839 32.839 32.154 0.685 RESID 9 (K): H 7.754 7.754 8.428 -0.674 RESID 10 (M): N 119.794 119.794 119.384 0.410 RESID 10 (M): HA 4.420 4.420 4.119 0.301 RESID 10 (M): C 178.151 178.151 178.241 -0.090 RESID 10 (M): CA 57.095 57.095 59.272 -2.177 RESID 10 (M): CB 31.599 31.599 32.663 -1.064 RESID 10 (M): H 8.451 8.451 8.313 0.138 RESID 11 (L): N 122.035 122.035 122.070 -0.035 RESID 11 (L): HA 4.207 4.207 4.112 0.095 RESID 11 (L): C 178.526 178.526 178.012 0.514 RESID 11 (L): CA 58.178 58.178 59.179 -1.002 RESID 11 (L): CB 42.148 42.148 41.814 0.334 RESID 11 (L): H 9.301 9.301 8.687 0.614 RESID 12 (R): N 118.150 118.150 119.326 -1.176 RESID 12 (R): HA 3.839 3.839 3.880 -0.041 RESID 12 (R): C 177.951 177.951 178.406 -0.455 RESID 12 (R): CA 60.500 60.500 59.218 1.282 RESID 12 (R): CB 29.966 29.966 29.768 0.198 RESID 12 (R): H 8.248 8.248 8.397 -0.149 RESID 13 (A): N 120.291 120.291 122.060 -1.769 RESID 13 (A): HA 4.150 4.150 4.088 0.062 RESID 13 (A): C 181.072 181.072 179.704 1.368 RESID 13 (A): CA 55.371 55.371 54.879 0.492 RESID 13 (A): CB 17.845 17.845 18.465 -0.620 RESID 13 (A): H 7.587 7.587 8.230 -0.643 RESID 14 (V): N 119.183 119.183 119.026 0.157 RESID 14 (V): HA 3.858 3.858 3.414 0.444 RESID 14 (V): C 178.531 178.531 178.000 0.531 RESID 14 (V): CA 65.552 65.552 66.417 -0.865 RESID 14 (V): CB 32.190 32.190 30.898 1.292 RESID 14 (V): H 8.324 8.324 8.138 0.186 RESID 15 (L): N 120.498 120.498 118.703 1.795 RESID 15 (L): HA 3.985 3.985 3.917 0.068 RESID 15 (L): C 179.935 179.935 179.107 0.828 RESID 15 (L): CA 58.474 58.474 57.817 0.657 RESID 15 (L): CB 41.885 41.885 41.381 0.504 RESID 15 (L): H 8.388 8.388 8.056 0.332 RESID 16 (Q): N 117.835 117.835 117.334 0.501 RESID 16 (Q): HA 3.981 3.981 4.044 -0.063 RESID 16 (Q): C 177.304 177.304 178.908 -1.604 RESID 16 (Q): CA 58.668 58.668 58.827 -0.159 RESID 16 (Q): CB 28.274 28.274 28.752 -0.478 RESID 16 (Q): H 8.689 8.689 8.260 0.429 RESID 17 (S): N 111.043 111.043 116.664 -5.621 RESID 17 (S): HA 4.386 4.386 4.356 0.030 RESID 17 (S): C 173.630 173.630 176.255 -2.625 RESID 17 (S): CA 59.252 59.252 60.990 -1.738 RESID 17 (S): CB 63.600 63.600 63.642 -0.042 RESID 17 (S): H 7.461 7.461 7.910 -0.449 RESID 18 (H): N 121.324 121.324 120.460 0.864 RESID 18 (H): HA 4.824 4.824 4.835 -0.011 RESID 18 (H): C 174.835 174.835 175.147 -0.312 RESID 18 (H): CA 54.386 54.386 52.730 1.656 RESID 18 (H): CB 28.657 28.657 27.688 0.970 RESID 18 (H): H 7.692 7.692 8.072 -0.380 RESID 19 (K): N 123.925 123.925 121.855 2.070 RESID 19 (K): HA 4.161 4.161 4.192 -0.031 RESID 19 (K): C 177.562 177.562 177.977 -0.415 RESID 19 (K): CA 59.316 59.316 58.359 0.957 RESID 19 (K): CB 32.202 32.202 31.823 0.379 RESID 19 (K): H 8.809 8.809 7.792 1.017 RESID 20 (N): N 115.473 115.473 116.705 -1.232 RESID 20 (N): HA 5.073 5.073 4.707 0.366 RESID 20 (N): C 174.783 174.783 175.860 -1.077 RESID 20 (N): CA 52.835 52.835 53.388 -0.553 RESID 20 (N): CB 38.540 38.540 39.023 -0.483 RESID 20 (N): H 8.784 8.784 8.187 0.597 RESID 21 (G): N 107.402 107.402 108.537 -1.135 RESID 21 (G): C 172.572 172.572 172.841 -0.269 RESID 21 (G): CA 44.739 44.739 44.490 0.249 RESID 21 (G): H 7.743 7.743 7.900 -0.157 RESID 22 (I): N 117.796 117.796 115.387 2.409 RESID 22 (I): HA 4.272 4.272 4.666 -0.394 RESID 22 (I): C 175.452 175.452 175.087 0.365 RESID 22 (I): CA 59.468 59.468 59.239 0.229 RESID 22 (I): CB 41.833 41.833 40.532 1.301 RESID 22 (I): H 8.509 8.509 7.903 0.606 RESID 23 (V): N 124.597 124.597 122.162 2.435 RESID 23 (V): HA 4.585 4.585 4.428 0.157 RESID 23 (V): C 177.566 177.566 177.696 -0.130 RESID 23 (V): CA 62.227 62.227 62.036 0.191 RESID 23 (V): CB 31.945 31.945 32.267 -0.322 RESID 23 (V): H 8.524 8.524 8.370 0.154 RESID 24 (L): N 124.858 124.858 120.853 4.005 RESID 24 (L): HA 4.011 4.011 4.270 -0.259 RESID 24 (L): C 175.569 175.569 176.707 -1.138 RESID 24 (L): CA 60.394 60.394 58.713 1.681 RESID 24 (L): CB 39.402 39.402 39.074 0.328 RESID 24 (L): H 8.816 8.816 8.638 0.178 RESID 25 (P): HA 4.401 4.401 4.294 0.107 RESID 25 (P): C 177.600 177.600 179.086 -1.486 RESID 25 (P): CA 65.549 65.549 65.600 -0.051 RESID 25 (P): CB 31.458 31.458 30.898 0.560 RESID 26 (R): N 115.136 115.136 119.361 -4.225 RESID 26 (R): HA 4.511 4.511 4.102 0.409 RESID 26 (R): C 177.152 177.152 178.211 -1.059 RESID 26 (R): CA 55.853 55.853 59.330 -3.477 RESID 26 (R): CB 30.981 30.981 29.943 1.038 RESID 26 (R): H 7.869 7.869 7.823 0.046 RESID 27 (L): N 122.984 122.984 121.748 1.236 RESID 27 (L): HA 3.842 3.842 3.980 -0.138 RESID 27 (L): C 177.872 177.872 178.516 -0.644 RESID 27 (L): CA 59.458 59.458 58.645 0.813 RESID 27 (L): CB 42.326 42.326 41.348 0.978 RESID 27 (L): H 7.870 7.870 8.638 -0.768 RESID 28 (Q): N 117.382 117.382 117.418 -0.036 RESID 28 (Q): HA 4.689 4.689 4.053 0.636 RESID 28 (Q): C 178.888 178.888 178.846 0.042 RESID 28 (Q): CA 60.243 60.243 59.616 0.627 RESID 28 (Q): CB 27.811 27.811 28.469 -0.658 RESID 28 (Q): H 9.217 9.217 8.005 1.212 RESID 29 (G): N 105.066 105.066 107.986 -2.920 RESID 29 (G): C 177.579 177.579 176.555 1.024 RESID 29 (G): CA 47.254 47.254 47.300 -0.045 RESID 29 (G): H 8.680 8.680 8.461 0.219 RESID 30 (E): N 121.593 121.593 122.985 -1.392 RESID 30 (E): HA 4.274 4.274 4.213 0.061 RESID 30 (E): C 179.316 179.316 178.869 0.447 RESID 30 (E): CA 59.068 59.068 58.363 0.705 RESID 30 (E): CB 29.077 29.077 29.336 -0.259 RESID 30 (E): H 8.063 8.063 8.358 -0.295 RESID 31 (Y): N 123.143 123.143 122.067 1.076 RESID 31 (Y): HA 4.083 4.083 4.049 0.034 RESID 31 (Y): C 178.379 178.379 177.161 1.218 RESID 31 (Y): CA 62.406 62.406 61.759 0.647 RESID 31 (Y): CB 39.405 39.405 38.393 1.012 RESID 31 (Y): H 9.063 9.063 8.789 0.274 RESID 32 (R): N 123.458 123.458 119.674 3.784 RESID 32 (R): HA 4.281 4.281 3.908 0.373 RESID 32 (R): C 180.186 180.186 178.940 1.246 RESID 32 (R): CA 58.908 58.908 59.147 -0.239 RESID 32 (R): CB 29.708 29.708 29.925 -0.217 RESID 32 (R): H 9.321 9.321 8.593 0.728 RESID 33 (S): N 116.071 116.071 115.707 0.364 RESID 33 (S): HA 4.048 4.048 4.074 -0.026 RESID 33 (S): C 175.063 175.063 175.703 -0.640 RESID 33 (S): CA 61.856 61.856 61.001 0.855 RESID 33 (S): CB 62.779 62.779 63.011 -0.232 RESID 33 (S): H 8.078 8.078 7.888 0.190 RESID 34 (L): N 118.571 118.571 122.092 -3.521 RESID 34 (L): HA 4.342 4.342 4.207 0.135 RESID 34 (L): C 178.400 178.400 178.132 0.268 RESID 34 (L): CA 57.073 57.073 57.127 -0.054 RESID 34 (L): CB 43.132 43.132 42.384 0.748 RESID 34 (L): H 7.167 7.167 7.481 -0.314 RESID 35 (T): N 106.425 106.425 109.613 -3.188 RESID 35 (T): HA 4.163 4.163 4.150 0.013 RESID 35 (T): C 176.259 176.259 175.833 0.426 RESID 35 (T): CA 62.637 62.637 62.447 0.190 RESID 35 (T): CB 71.659 71.659 69.286 2.373 RESID 35 (T): H 8.168 8.168 7.795 0.373 RESID 36 (G): N 112.162 112.162 110.604 1.558 RESID 36 (G): C 172.464 172.464 173.059 -0.595 RESID 36 (G): CA 45.225 45.225 45.129 0.096 RESID 36 (G): H 8.759 8.759 8.027 0.732 RESID 37 (D): N 121.106 121.106 118.327 2.779 RESID 37 (D): HA 4.733 4.733 4.728 0.005 RESID 37 (D): C 173.861 173.861 173.854 0.007 RESID 37 (D): CA 52.159 52.159 51.954 0.205 RESID 37 (D): CB 44.573 44.573 43.594 0.979 RESID 37 (D): H 8.414 8.414 7.507 0.907 RESID 38 (W): N 115.206 115.206 118.838 -3.632 RESID 38 (W): HA 5.107 5.107 4.922 0.185 RESID 38 (W): C 177.125 177.125 177.745 -0.620 RESID 38 (W): CA 54.889 54.889 56.003 -1.114 RESID 38 (W): CB 31.592 31.592 31.029 0.563 RESID 38 (W): H 8.016 8.016 8.343 -0.327 RESID 39 (I): N 123.723 123.723 123.425 0.298 RESID 39 (I): HA 3.512 3.512 3.698 -0.186 RESID 39 (I): C 177.199 177.199 176.214 0.985 RESID 39 (I): CA 60.467 60.467 61.146 -0.679 RESID 39 (I): CB 38.133 38.133 37.947 0.186 RESID 39 (I): H 10.079 10.079 9.127 0.952 RESID 40 (P): HA 4.600 4.600 4.684 -0.084 RESID 40 (P): C 174.997 174.997 176.758 -1.761 RESID 40 (P): CA 62.511 62.511 62.430 0.081 RESID 40 (P): CB 27.857 27.857 29.281 -1.424 RESID 41 (F): N 118.808 118.808 120.325 -1.517 RESID 41 (F): HA 3.737 3.737 4.179 -0.442 RESID 41 (F): C 175.891 175.891 176.754 -0.863 RESID 41 (F): CA 60.911 60.911 61.727 -0.816 RESID 41 (F): CB 38.412 38.412 37.617 0.795 RESID 41 (F): H 7.647 7.647 7.892 -0.245 RESID 42 (K): N 123.543 123.543 119.922 3.621 RESID 42 (K): HA 4.763 4.763 4.079 0.684 RESID 42 (K): C 181.828 181.828 178.629 3.199 RESID 42 (K): CA 58.959 58.959 58.791 0.168 RESID 42 (K): CB 31.599 31.599 31.598 0.001 RESID 42 (K): H 7.387 7.387 7.257 0.130 RESID 43 (Q): N 123.171 123.171 118.019 5.152 RESID 43 (Q): HA 3.896 3.896 4.008 -0.112 RESID 43 (Q): C 178.167 178.167 177.921 0.246 RESID 43 (Q): CA 59.066 59.066 58.347 0.719 RESID 43 (Q): CB 27.702 27.702 28.222 -0.520 RESID 43 (Q): H 8.567 8.567 7.851 0.716 RESID 44 (L): N 116.472 116.472 118.523 -2.051 RESID 44 (L): HA 4.255 4.255 4.175 0.080 RESID 44 (L): C 176.103 176.103 178.088 -1.985 RESID 44 (L): CA 55.308 55.308 56.079 -0.771 RESID 44 (L): CB 41.374 41.374 42.807 -1.433 RESID 44 (L): H 7.544 7.544 8.225 -0.681 RESID 45 (G): N 104.932 104.932 103.754 1.178 RESID 45 (G): C 173.844 173.844 174.419 -0.575 RESID 45 (G): CA 44.826 44.826 44.404 0.422 RESID 45 (G): H 7.741 7.741 7.879 -0.138 RESID 46 (Y): N 119.946 119.946 121.019 -1.073 RESID 46 (Y): HA 4.839 4.839 4.866 -0.027 RESID 46 (Y): C 174.575 174.575 174.931 -0.356 RESID 46 (Y): CA 56.349 56.349 55.958 0.391 RESID 46 (Y): CB 41.464 41.464 38.398 3.066 RESID 46 (Y): H 8.332 8.332 7.960 0.372 RESID 47 (P): HA 4.556 4.556 4.475 0.081 RESID 47 (P): C 177.125 177.125 176.908 0.217 RESID 47 (P): CA 64.115 64.115 64.463 -0.348 RESID 47 (P): CB 32.152 32.152 31.928 0.224 RESID 48 (T): N 105.643 105.643 107.561 -1.918 RESID 48 (T): HA 4.129 4.129 4.339 -0.210 RESID 48 (T): C 173.270 173.270 174.644 -1.374 RESID 48 (T): CA 58.738 58.738 59.879 -1.141 RESID 48 (T): CB 73.254 73.254 71.498 1.756 RESID 48 (T): H 6.939 6.939 7.496 -0.557 RESID 49 (L): N 121.743 121.743 122.836 -1.093 RESID 49 (L): HA 3.325 3.325 3.914 -0.589 RESID 49 (L): C 178.195 178.195 178.680 -0.485 RESID 49 (L): CA 57.551 57.551 57.603 -0.052 RESID 49 (L): CB 40.517 40.517 40.587 -0.070 RESID 49 (L): H 7.849 7.849 8.152 -0.303 RESID 50 (E): N 118.706 118.706 119.106 -0.400 RESID 50 (E): HA 3.411 3.411 3.886 -0.475 RESID 50 (E): C 176.853 176.853 178.495 -1.642 RESID 50 (E): CA 60.720 60.720 59.440 1.280 RESID 50 (E): CB 28.696 28.696 28.763 -0.067 RESID 50 (E): H 8.981 8.981 8.746 0.235 RESID 51 (A): N 119.673 119.673 122.647 -2.974 RESID 51 (A): HA 3.885 3.885 4.021 -0.136 RESID 51 (A): C 180.232 180.232 179.424 0.808 RESID 51 (A): CA 55.127 55.127 55.032 0.094 RESID 51 (A): CB 18.345 18.345 18.464 -0.119 RESID 51 (A): H 8.001 8.001 7.834 0.167 RESID 52 (Y): N 117.474 117.474 120.392 -2.918 RESID 52 (Y): HA 2.898 2.898 3.279 -0.381 RESID 52 (Y): C 178.563 178.563 177.525 1.038 RESID 52 (Y): CA 59.876 59.876 61.179 -1.303 RESID 52 (Y): CB 37.365 37.365 38.226 -0.861 RESID 52 (Y): H 7.218 7.218 8.066 -0.848 RESID 53 (L): N 121.106 121.106 118.162 2.944 RESID 53 (L): HA 3.221 3.221 3.608 -0.387 RESID 53 (L): C 179.706 179.706 179.263 0.443 RESID 53 (L): CA 57.334 57.334 57.500 -0.166 RESID 53 (L): CB 40.788 40.788 41.563 -0.775 RESID 53 (L): H 8.440 8.440 8.167 0.273 RESID 54 (R): N 116.303 116.303 119.984 -3.681 RESID 54 (R): HA 3.722 3.722 4.004 -0.282 RESID 54 (R): C 176.071 176.071 177.746 -1.675 RESID 54 (R): CA 58.463 58.463 58.636 -0.173 RESID 54 (R): CB 29.735 29.735 29.919 -0.184 RESID 54 (R): H 7.998 7.998 8.589 -0.591 RESID 55 (S): N 115.365 115.365 112.956 2.409 RESID 55 (S): HA 4.357 4.357 4.373 -0.016 RESID 55 (S): C 173.970 173.970 173.914 0.056 RESID 55 (S): CA 59.762 59.762 59.968 -0.206 RESID 55 (S): CB 63.886 63.886 63.393 0.493 RESID 55 (S): H 7.491 7.491 7.548 -0.057 RESID 56 (V): N 113.059 113.059 120.271 -7.212 RESID 56 (V): HA 5.090 5.090 4.509 0.581 RESID 56 (V): C 174.276 174.276 173.778 0.498 RESID 56 (V): CA 58.444 58.444 58.735 -0.291 RESID 56 (V): CB 31.559 31.559 32.813 -1.254 RESID 56 (V): H 6.729 6.729 7.043 -0.314 RESID 57 (P): HA 4.902 4.902 4.704 0.198 RESID 57 (P): C 177.563 177.563 177.224 0.339 RESID 57 (P): CA 64.541 64.541 64.540 0.001 RESID 57 (P): CB 31.768 31.768 31.758 0.010 RESID 58 (A): N 120.004 120.004 119.651 0.353 RESID 58 (A): HA 4.327 4.327 4.248 0.079 RESID 58 (A): C 177.191 177.191 177.653 -0.462 RESID 58 (A): CA 52.795 52.795 53.594 -0.799 RESID 58 (A): CB 18.427 18.427 19.189 -0.762 RESID 58 (A): H 8.397 8.397 8.163 0.234 RESID 59 (V): N 116.635 116.635 113.616 3.019 RESID 59 (V): HA 4.032 4.032 4.311 -0.279 RESID 59 (V): C 174.238 174.238 174.762 -0.524 RESID 59 (V): CA 63.741 63.741 63.305 0.436 RESID 59 (V): CB 34.115 34.115 34.908 -0.793 RESID 59 (V): H 8.080 8.080 7.666 0.414 RESID 60 (V): N 117.153 117.153 118.462 -1.309 RESID 60 (V): HA 4.911 4.911 4.597 0.314 RESID 60 (V): C 172.258 172.258 173.649 -1.391 RESID 60 (V): CA 59.006 59.006 60.876 -1.870 RESID 60 (V): CB 35.461 35.461 36.531 -1.070 RESID 60 (V): H 7.791 7.791 8.190 -0.399 RESID 61 (R): N 129.658 129.658 121.585 8.073 RESID 61 (R): HA 4.727 4.727 4.696 0.031 RESID 61 (R): C 174.437 174.437 173.642 0.795 RESID 61 (R): CA 54.117 54.117 55.458 -1.341 RESID 61 (R): CB 32.754 32.754 34.149 -1.395 RESID 61 (R): H 9.208 9.208 8.983 0.225 RESID 62 (I): N 125.775 125.775 117.693 8.082 RESID 62 (I): HA 4.917 4.917 5.322 -0.405 RESID 62 (I): C 175.842 175.842 174.630 1.212 RESID 62 (I): CA 59.545 59.545 59.811 -0.266 RESID 62 (I): CB 39.645 39.645 42.354 -2.709 RESID 62 (I): H 8.736 8.736 8.305 0.431 RESID 63 (E): N 127.114 127.114 122.904 4.210 RESID 63 (E): HA 4.677 4.677 4.745 -0.068 RESID 63 (E): C 174.409 174.409 175.280 -0.871 RESID 63 (E): CA 54.791 54.791 54.891 -0.100 RESID 63 (E): CB 33.078 33.078 31.953 1.125 RESID 63 (E): H 9.197 9.197 9.100 0.097 RESID 64 (A): N 127.913 127.913 129.696 -1.783 RESID 64 (A): HA 5.026 5.026 4.679 0.347 RESID 64 (A): C 177.717 177.717 177.177 0.540 RESID 64 (A): CA 51.070 51.070 51.722 -0.652 RESID 64 (A): CB 19.550 19.550 19.168 0.382 RESID 64 (A): H 8.779 8.779 8.588 0.191 RESID 65 (S): N 119.364 119.364 119.970 -0.606 RESID 65 (S): HA 4.665 4.665 4.471 0.194 RESID 65 (S): C 176.518 176.518 176.720 -0.202 RESID 65 (S): CA 57.096 57.096 57.099 -0.003 RESID 65 (S): CB 65.234 65.234 64.546 0.688 RESID 65 (S): H 8.951 8.951 8.533 0.418 RESID 66 (R): N 123.143 123.143 126.090 -2.947 RESID 66 (R): HA 4.153 4.153 4.150 0.003 RESID 66 (R): C 177.356 177.356 176.833 0.523 RESID 66 (R): CA 58.973 58.973 58.074 0.899 RESID 66 (R): CB 29.659 29.659 29.437 0.222 RESID 66 (R): H 9.075 9.075 8.951 0.124 RESID 67 (S): N 112.081 112.081 115.735 -3.654 RESID 67 (S): HA 4.416 4.416 4.363 0.053 RESID 67 (S): C 175.146 175.146 175.370 -0.224 RESID 67 (S): CA 58.413 58.413 58.325 0.088 RESID 67 (S): CB 63.477 63.477 63.515 -0.038 RESID 67 (S): H 8.083 8.083 7.766 0.317 RESID 68 (G): N 110.519 110.519 109.099 1.420 RESID 68 (G): C 174.116 174.116 173.590 0.526 RESID 68 (G): CA 45.114 45.114 45.327 -0.213 RESID 68 (G): H 7.974 7.974 7.789 0.185 RESID 69 (E): N 120.663 120.663 119.147 1.516 RESID 69 (E): HA 4.289 4.289 4.767 -0.478 RESID 69 (E): C 175.352 175.352 174.429 0.923 RESID 69 (E): CA 56.082 56.082 54.427 1.655 RESID 69 (E): CB 30.517 30.517 32.805 -2.288 RESID 69 (E): H 7.630 7.630 7.631 -0.001 RESID 70 (I): N 125.775 125.775 121.916 3.859 RESID 70 (I): HA 4.367 4.367 4.905 -0.538 RESID 70 (I): C 174.613 174.613 173.722 0.891 RESID 70 (I): CA 60.876 60.876 59.412 1.464 RESID 70 (I): CB 37.465 37.465 41.241 -3.776 RESID 70 (I): H 8.753 8.753 8.451 0.302 RESID 71 (V): N 128.300 128.300 127.878 0.422 RESID 71 (V): HA 4.153 4.153 4.349 -0.197 RESID 71 (V): C 173.544 173.544 174.684 -1.140 RESID 71 (V): CA 61.736 61.736 60.739 0.997 RESID 71 (V): CB 33.763 33.763 33.689 0.074 RESID 71 (V): H 8.724 8.724 8.776 -0.052 RESID 72 (C): N 122.823 122.823 124.370 -1.547 RESID 72 (C): HA 4.948 4.948 5.005 -0.057 RESID 72 (C): C 173.200 173.200 173.721 -0.521 RESID 72 (C): CA 57.176 57.176 57.815 -0.639 RESID 72 (C): CB 29.712 29.712 29.754 -0.042 RESID 72 (C): H 8.200 8.200 8.659 -0.459 RESID 73 (Y): N 119.584 119.584 119.086 0.498 RESID 73 (Y): HA 5.013 5.013 4.781 0.232 RESID 73 (Y): C 175.779 175.779 174.905 0.874 RESID 73 (Y): CA 56.289 56.289 57.086 -0.797 RESID 73 (Y): CB 42.505 42.505 43.089 -0.584 RESID 73 (Y): H 9.265 9.265 9.275 -0.010 RESID 74 (A): N 122.844 122.844 121.698 1.146 RESID 74 (A): HA 4.423 4.423 4.564 -0.141 RESID 74 (A): C 177.907 177.907 175.636 2.271 RESID 74 (A): CA 52.151 52.151 51.433 0.718 RESID 74 (A): CB 18.915 18.915 20.700 -1.785 RESID 74 (A): H 9.145 9.145 8.878 0.267 RESID 75 (V): N 123.434 123.434 117.334 6.100 RESID 75 (V): HA 3.826 3.826 4.359 -0.533 RESID 75 (V): C 174.995 174.995 174.717 0.278 RESID 75 (V): CA 63.379 63.379 62.306 1.073 RESID 75 (V): CB 32.715 32.715 35.319 -2.604 RESID 75 (V): H 7.894 7.894 8.604 -0.710 N HA C CA CB H RESID 3 (E): -0.034 0.216 -1.040 -2.149 -0.901 -0.402 RESID 4 (A): 2.353 -0.240 0.620 0.543 0.398 0.352 RESID 5 (D): -2.150 -0.015 -0.072 -0.377 -0.628 0.412 RESID 6 (L): 1.056 0.127 0.133 -0.456 -0.547 -0.683 RESID 7 (V): 4.592 0.265 0.604 -1.202 0.317 -0.163 RESID 8 (S): -5.727 -0.351 -0.455 0.202 -1.611 -0.369 RESID 9 (K): -1.050 -0.097 0.984 1.128 0.685 -0.674 RESID 10 (M): 0.410 0.301 -0.090 -2.177 -1.064 0.138 RESID 11 (L): -0.035 0.095 0.514 -1.002 0.334 0.614 RESID 12 (R): -1.176 -0.041 -0.455 1.282 0.198 -0.149 RESID 13 (A): -1.769 0.062 1.368 0.492 -0.620 -0.643 RESID 14 (V): 0.157 0.444 0.531 -0.865 1.292 0.186 RESID 15 (L): 1.795 0.068 0.828 0.657 0.504 0.332 RESID 16 (Q): 0.501 -0.063 -1.604 -0.159 -0.478 0.429 RESID 17 (S): -5.621 0.030 -2.625 -1.738 -0.042 -0.449 RESID 18 (H): 0.864 -0.011 -0.312 1.656 0.970 -0.380 RESID 19 (K): 2.070 -0.031 -0.415 0.957 0.379 1.017 RESID 20 (N): -1.232 0.366 -1.077 -0.553 -0.483 0.597 RESID 21 (G): -1.135 ----- -0.269 0.249 ----- -0.157 RESID 22 (I): 2.409 -0.394 0.365 0.229 1.301 0.606 RESID 23 (V): 2.435 0.157 -0.130 0.191 -0.322 0.154 RESID 24 (L): 4.005 -0.259 -1.138 1.681 0.328 0.178 RESID 25 (P): ----- 0.107 -1.486 -0.051 0.560 ----- RESID 26 (R): -4.225 0.409 -1.059 -3.477 1.038 0.046 RESID 27 (L): 1.236 -0.138 -0.644 0.813 0.978 -0.768 RESID 28 (Q): -0.036 0.636 0.042 0.627 -0.658 1.212 RESID 29 (G): -2.920 ----- 1.024 -0.045 ----- 0.219 RESID 30 (E): -1.392 0.061 0.447 0.705 -0.259 -0.295 RESID 31 (Y): 1.076 0.034 1.218 0.647 1.012 0.274 RESID 32 (R): 3.784 0.373 1.246 -0.239 -0.217 0.728 RESID 33 (S): 0.364 -0.026 -0.640 0.855 -0.232 0.190 RESID 34 (L): -3.521 0.135 0.268 -0.054 0.748 -0.314 RESID 35 (T): -3.188 0.013 0.426 0.190 2.373 0.373 RESID 36 (G): 1.558 ----- -0.595 0.096 ----- 0.732 RESID 37 (D): 2.779 0.005 0.007 0.205 0.979 0.907 RESID 38 (W): -3.632 0.185 -0.620 -1.114 0.563 -0.327 RESID 39 (I): 0.298 -0.186 0.985 -0.679 0.186 0.952 RESID 40 (P): ----- -0.084 -1.761 0.081 -1.424 ----- RESID 41 (F): -1.517 -0.442 -0.863 -0.816 0.795 -0.245 RESID 42 (K): 3.621 0.684 3.199 0.168 0.001 0.130 RESID 43 (Q): 5.152 -0.112 0.246 0.719 -0.520 0.716 RESID 44 (L): -2.051 0.080 -1.985 -0.771 -1.433 -0.681 RESID 45 (G): 1.178 ----- -0.575 0.422 ----- -0.138 RESID 46 (Y): -1.073 -0.027 -0.356 0.391 3.066 0.372 RESID 47 (P): ----- 0.081 0.217 -0.348 0.224 ----- RESID 48 (T): -1.918 -0.210 -1.374 -1.141 1.756 -0.557 RESID 49 (L): -1.093 -0.589 -0.485 -0.052 -0.070 -0.303 RESID 50 (E): -0.400 -0.475 -1.642 1.280 -0.067 0.235 RESID 51 (A): -2.974 -0.136 0.808 0.094 -0.119 0.167 RESID 52 (Y): -2.918 -0.381 1.038 -1.303 -0.861 -0.848 RESID 53 (L): 2.944 -0.387 0.443 -0.166 -0.775 0.273 RESID 54 (R): -3.681 -0.282 -1.675 -0.173 -0.184 -0.591 RESID 55 (S): 2.409 -0.016 0.056 -0.206 0.493 -0.057 RESID 56 (V): -7.212 0.581 0.498 -0.291 -1.254 -0.314 RESID 57 (P): ----- 0.198 0.339 0.001 0.010 ----- RESID 58 (A): 0.353 0.079 -0.462 -0.799 -0.762 0.234 RESID 59 (V): 3.019 -0.279 -0.524 0.436 -0.793 0.414 RESID 60 (V): -1.309 0.314 -1.391 -1.870 -1.070 -0.399 RESID 61 (R): 8.073 0.031 0.795 -1.341 -1.395 0.225 RESID 62 (I): 8.082 -0.405 1.212 -0.266 -2.709 0.431 RESID 63 (E): 4.210 -0.068 -0.871 -0.100 1.125 0.097 RESID 64 (A): -1.783 0.347 0.540 -0.652 0.382 0.191 RESID 65 (S): -0.606 0.194 -0.202 -0.003 0.688 0.418 RESID 66 (R): -2.947 0.003 0.523 0.899 0.222 0.124 RESID 67 (S): -3.654 0.053 -0.224 0.088 -0.038 0.317 RESID 68 (G): 1.420 ----- 0.526 -0.213 ----- 0.185 RESID 69 (E): 1.516 -0.478 0.923 1.655 -2.288 -0.001 RESID 70 (I): 3.859 -0.538 0.891 1.464 -3.776 0.302 RESID 71 (V): 0.422 -0.197 -1.140 0.997 0.074 -0.052 RESID 72 (C): -1.547 -0.057 -0.521 -0.639 -0.042 -0.459 RESID 73 (Y): 0.498 0.232 0.874 -0.797 -0.584 -0.010 RESID 74 (A): 1.146 -0.141 2.271 0.718 -1.785 0.267 RESID 75 (V): 6.100 -0.533 0.278 1.073 -2.604 -0.710 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 70 Average Difference: -0.214 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 79 Average Difference: -0.035 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 74 Average Difference: 0.053 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 74 Average Difference: 0.043 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 69 Average Difference: 0.130 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 70 Average Difference: -0.070 +/- 0.464 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 121.868 3.039 RESID 2 (L): HA 4.299 4.299 4.373 -0.074 RESID 2 (L): C 177.892 177.892 178.089 -0.197 RESID 2 (L): CA 55.749 55.749 54.898 0.851 RESID 2 (L): CB 42.001 42.001 42.923 -0.922 RESID 2 (L): H 8.636 8.636 8.297 0.339 RESID 3 (E): N 122.649 122.649 122.366 0.283 RESID 3 (E): HA 4.172 4.172 3.968 0.204 RESID 3 (E): C 177.481 177.481 178.566 -1.085 RESID 3 (E): CA 58.106 58.106 60.139 -2.033 RESID 3 (E): CB 28.874 28.874 29.517 -0.643 RESID 3 (E): H 8.594 8.594 8.956 -0.362 RESID 4 (A): N 121.929 121.929 120.801 1.128 RESID 4 (A): HA 3.944 3.944 4.197 -0.253 RESID 4 (A): C 180.419 180.419 179.451 0.968 RESID 4 (A): CA 55.686 55.686 54.970 0.716 RESID 4 (A): CB 18.587 18.587 18.029 0.558 RESID 4 (A): H 8.744 8.744 8.368 0.376 RESID 5 (D): N 117.514 117.514 119.757 -2.243 RESID 5 (D): HA 4.482 4.482 4.514 -0.032 RESID 5 (D): C 178.010 178.010 178.166 -0.156 RESID 5 (D): CA 56.603 56.603 56.815 -0.212 RESID 5 (D): CB 40.353 40.353 40.740 -0.387 RESID 5 (D): H 8.071 8.071 8.230 -0.159 RESID 6 (L): N 122.640 122.640 121.608 1.032 RESID 6 (L): HA 4.165 4.165 3.971 0.194 RESID 6 (L): C 178.699 178.699 178.393 0.306 RESID 6 (L): CA 57.986 57.986 58.406 -0.420 RESID 6 (L): CB 41.675 41.675 41.985 -0.310 RESID 6 (L): H 7.713 7.713 8.275 -0.562 RESID 7 (V): N 119.303 119.303 114.665 4.638 RESID 7 (V): HA 4.025 4.025 3.724 0.301 RESID 7 (V): C 178.570 178.570 177.994 0.576 RESID 7 (V): CA 65.683 65.683 66.900 -1.217 RESID 7 (V): CB 31.841 31.841 31.357 0.484 RESID 7 (V): H 8.115 8.115 7.753 0.362 RESID 8 (S): N 113.146 113.146 118.407 -5.261 RESID 8 (S): HA 4.042 4.042 4.333 -0.291 RESID 8 (S): C 176.364 176.364 176.753 -0.389 RESID 8 (S): CA 62.600 62.600 62.692 -0.092 RESID 8 (S): CB 61.596 61.596 63.205 -1.609 RESID 8 (S): H 7.796 7.796 8.224 -0.428 RESID 9 (K): N 121.690 121.690 121.943 -0.253 RESID 9 (K): HA 4.044 4.044 4.000 0.044 RESID 9 (K): C 180.048 180.048 178.754 1.294 RESID 9 (K): CA 60.002 60.002 59.672 0.330 RESID 9 (K): CB 32.839 32.839 32.385 0.454 RESID 9 (K): H 7.754 7.754 8.269 -0.515 RESID 10 (M): N 119.794 119.794 119.045 0.749 RESID 10 (M): HA 4.420 4.420 4.124 0.296 RESID 10 (M): C 178.151 178.151 178.302 -0.151 RESID 10 (M): CA 57.095 57.095 59.142 -2.047 RESID 10 (M): CB 31.599 31.599 32.681 -1.082 RESID 10 (M): H 8.451 8.451 8.103 0.348 RESID 11 (L): N 122.035 122.035 122.098 -0.063 RESID 11 (L): HA 4.207 4.207 4.128 0.079 RESID 11 (L): C 178.526 178.526 177.996 0.530 RESID 11 (L): CA 58.178 58.178 59.160 -0.982 RESID 11 (L): CB 42.148 42.148 41.812 0.336 RESID 11 (L): H 9.301 9.301 8.801 0.500 RESID 12 (R): N 118.150 118.150 119.333 -1.183 RESID 12 (R): HA 3.839 3.839 3.875 -0.036 RESID 12 (R): C 177.951 177.951 178.383 -0.432 RESID 12 (R): CA 60.500 60.500 59.265 1.235 RESID 12 (R): CB 29.966 29.966 29.776 0.190 RESID 12 (R): H 8.248 8.248 8.455 -0.207 RESID 13 (A): N 120.291 120.291 121.681 -1.390 RESID 13 (A): HA 4.150 4.150 4.113 0.037 RESID 13 (A): C 181.072 181.072 179.911 1.161 RESID 13 (A): CA 55.371 55.371 54.947 0.424 RESID 13 (A): CB 17.845 17.845 18.172 -0.327 RESID 13 (A): H 7.587 7.587 8.113 -0.526 RESID 14 (V): N 119.183 119.183 119.048 0.135 RESID 14 (V): HA 3.858 3.858 3.269 0.589 RESID 14 (V): C 178.531 178.531 177.935 0.596 RESID 14 (V): CA 65.552 65.552 66.834 -1.282 RESID 14 (V): CB 32.190 32.190 31.619 0.571 RESID 14 (V): H 8.324 8.324 8.094 0.230 RESID 15 (L): N 120.498 120.498 118.854 1.644 RESID 15 (L): HA 3.985 3.985 3.964 0.021 RESID 15 (L): C 179.935 179.935 178.963 0.972 RESID 15 (L): CA 58.474 58.474 57.651 0.823 RESID 15 (L): CB 41.885 41.885 41.509 0.376 RESID 15 (L): H 8.388 8.388 8.005 0.383 RESID 16 (Q): N 117.835 117.835 117.287 0.548 RESID 16 (Q): HA 3.981 3.981 4.084 -0.103 RESID 16 (Q): C 177.304 177.304 178.771 -1.467 RESID 16 (Q): CA 58.668 58.668 58.156 0.512 RESID 16 (Q): CB 28.274 28.274 28.507 -0.233 RESID 16 (Q): H 8.689 8.689 8.257 0.432 RESID 17 (S): N 111.043 111.043 115.334 -4.291 RESID 17 (S): HA 4.386 4.386 4.343 0.043 RESID 17 (S): C 173.630 173.630 176.201 -2.571 RESID 17 (S): CA 59.252 59.252 60.871 -1.619 RESID 17 (S): CB 63.600 63.600 63.772 -0.172 RESID 17 (S): H 7.461 7.461 7.993 -0.532 RESID 18 (H): N 121.324 121.324 119.737 1.587 RESID 18 (H): HA 4.824 4.824 4.819 0.005 RESID 18 (H): C 174.835 174.835 175.226 -0.391 RESID 18 (H): CA 54.386 54.386 52.708 1.678 RESID 18 (H): CB 28.657 28.657 27.255 1.402 RESID 18 (H): H 7.692 7.692 8.246 -0.554 RESID 19 (K): N 123.925 123.925 120.888 3.037 RESID 19 (K): HA 4.161 4.161 4.133 0.028 RESID 19 (K): C 177.562 177.562 177.593 -0.031 RESID 19 (K): CA 59.316 59.316 58.411 0.905 RESID 19 (K): CB 32.202 32.202 32.187 0.015 RESID 19 (K): H 8.809 8.809 7.584 1.225 RESID 20 (N): N 115.473 115.473 115.961 -0.488 RESID 20 (N): HA 5.073 5.073 4.662 0.411 RESID 20 (N): C 174.783 174.783 175.987 -1.204 RESID 20 (N): CA 52.835 52.835 53.937 -1.102 RESID 20 (N): CB 38.540 38.540 39.042 -0.502 RESID 20 (N): H 8.784 8.784 8.132 0.652 RESID 21 (G): N 107.402 107.402 107.328 0.074 RESID 21 (G): C 172.572 172.572 172.956 -0.384 RESID 21 (G): CA 44.739 44.739 44.362 0.377 RESID 21 (G): H 7.743 7.743 7.906 -0.163 RESID 22 (I): N 117.796 117.796 115.348 2.448 RESID 22 (I): HA 4.272 4.272 4.605 -0.333 RESID 22 (I): C 175.452 175.452 175.247 0.205 RESID 22 (I): CA 59.468 59.468 59.704 -0.236 RESID 22 (I): CB 41.833 41.833 40.863 0.970 RESID 22 (I): H 8.509 8.509 7.972 0.537 RESID 23 (V): N 124.597 124.597 121.489 3.108 RESID 23 (V): HA 4.585 4.585 4.575 0.010 RESID 23 (V): C 177.566 177.566 177.642 -0.076 RESID 23 (V): CA 62.227 62.227 62.057 0.170 RESID 23 (V): CB 31.945 31.945 32.307 -0.362 RESID 23 (V): H 8.524 8.524 8.280 0.244 RESID 24 (L): N 124.858 124.858 121.687 3.171 RESID 24 (L): HA 4.011 4.011 4.341 -0.330 RESID 24 (L): C 175.569 175.569 176.570 -1.001 RESID 24 (L): CA 60.394 60.394 58.904 1.490 RESID 24 (L): CB 39.402 39.402 38.880 0.522 RESID 24 (L): H 8.816 8.816 8.252 0.564 RESID 25 (P): HA 4.401 4.401 4.262 0.139 RESID 25 (P): C 177.600 177.600 179.218 -1.618 RESID 25 (P): CA 65.549 65.549 65.812 -0.263 RESID 25 (P): CB 31.458 31.458 30.853 0.605 RESID 26 (R): N 115.136 115.136 119.241 -4.105 RESID 26 (R): HA 4.511 4.511 4.118 0.393 RESID 26 (R): C 177.152 177.152 178.193 -1.041 RESID 26 (R): CA 55.853 55.853 59.247 -3.394 RESID 26 (R): CB 30.981 30.981 29.983 0.998 RESID 26 (R): H 7.869 7.869 7.779 0.090 RESID 27 (L): N 122.984 122.984 121.965 1.019 RESID 27 (L): HA 3.842 3.842 3.971 -0.129 RESID 27 (L): C 177.872 177.872 178.466 -0.594 RESID 27 (L): CA 59.458 59.458 58.622 0.836 RESID 27 (L): CB 42.326 42.326 41.314 1.012 RESID 27 (L): H 7.870 7.870 8.654 -0.784 RESID 28 (Q): N 117.382 117.382 117.683 -0.301 RESID 28 (Q): HA 4.689 4.689 4.024 0.665 RESID 28 (Q): C 178.888 178.888 179.109 -0.221 RESID 28 (Q): CA 60.243 60.243 59.711 0.532 RESID 28 (Q): CB 27.811 27.811 28.391 -0.580 RESID 28 (Q): H 9.217 9.217 8.060 1.157 RESID 29 (G): N 105.066 105.066 107.763 -2.697 RESID 29 (G): C 177.579 177.579 176.560 1.019 RESID 29 (G): CA 47.254 47.254 47.293 -0.039 RESID 29 (G): H 8.680 8.680 8.387 0.293 RESID 30 (E): N 121.593 121.593 122.997 -1.404 RESID 30 (E): HA 4.274 4.274 4.206 0.068 RESID 30 (E): C 179.316 179.316 178.899 0.417 RESID 30 (E): CA 59.068 59.068 58.536 0.532 RESID 30 (E): CB 29.077 29.077 29.391 -0.314 RESID 30 (E): H 8.063 8.063 8.260 -0.197 RESID 31 (Y): N 123.143 123.143 122.032 1.111 RESID 31 (Y): HA 4.083 4.083 4.051 0.032 RESID 31 (Y): C 178.379 178.379 177.208 1.171 RESID 31 (Y): CA 62.406 62.406 61.801 0.605 RESID 31 (Y): CB 39.405 39.405 38.420 0.984 RESID 31 (Y): H 9.063 9.063 8.882 0.181 RESID 32 (R): N 123.458 123.458 119.683 3.775 RESID 32 (R): HA 4.281 4.281 3.928 0.353 RESID 32 (R): C 180.186 180.186 178.971 1.215 RESID 32 (R): CA 58.908 58.908 59.145 -0.237 RESID 32 (R): CB 29.708 29.708 29.989 -0.281 RESID 32 (R): H 9.321 9.321 8.572 0.749 RESID 33 (S): N 116.071 116.071 115.786 0.285 RESID 33 (S): HA 4.048 4.048 4.074 -0.026 RESID 33 (S): C 175.063 175.063 175.763 -0.700 RESID 33 (S): CA 61.856 61.856 61.067 0.789 RESID 33 (S): CB 62.779 62.779 63.013 -0.234 RESID 33 (S): H 8.078 8.078 7.959 0.119 RESID 34 (L): N 118.571 118.571 122.180 -3.609 RESID 34 (L): HA 4.342 4.342 4.199 0.143 RESID 34 (L): C 178.400 178.400 178.282 0.118 RESID 34 (L): CA 57.073 57.073 57.071 0.002 RESID 34 (L): CB 43.132 43.132 42.451 0.681 RESID 34 (L): H 7.167 7.167 7.514 -0.347 RESID 35 (T): N 106.425 106.425 108.455 -2.030 RESID 35 (T): HA 4.163 4.163 4.107 0.056 RESID 35 (T): C 176.259 176.259 175.922 0.337 RESID 35 (T): CA 62.637 62.637 62.451 0.186 RESID 35 (T): CB 71.659 71.659 69.675 1.984 RESID 35 (T): H 8.168 8.168 7.900 0.268 RESID 36 (G): N 112.162 112.162 111.417 0.745 RESID 36 (G): C 172.464 172.464 172.905 -0.441 RESID 36 (G): CA 45.225 45.225 45.157 0.068 RESID 36 (G): H 8.759 8.759 8.095 0.664 RESID 37 (D): N 121.106 121.106 118.289 2.817 RESID 37 (D): HA 4.733 4.733 4.723 0.010 RESID 37 (D): C 173.861 173.861 174.027 -0.166 RESID 37 (D): CA 52.159 52.159 51.850 0.309 RESID 37 (D): CB 44.573 44.573 43.605 0.968 RESID 37 (D): H 8.414 8.414 7.535 0.879 RESID 38 (W): N 115.206 115.206 119.315 -4.109 RESID 38 (W): HA 5.107 5.107 4.907 0.200 RESID 38 (W): C 177.125 177.125 177.774 -0.649 RESID 38 (W): CA 54.889 54.889 56.247 -1.358 RESID 38 (W): CB 31.592 31.592 30.797 0.795 RESID 38 (W): H 8.016 8.016 8.282 -0.266 RESID 39 (I): N 123.723 123.723 123.231 0.492 RESID 39 (I): HA 3.512 3.512 3.566 -0.054 RESID 39 (I): C 177.199 177.199 176.068 1.131 RESID 39 (I): CA 60.467 60.467 60.369 0.098 RESID 39 (I): CB 38.133 38.133 36.852 1.281 RESID 39 (I): H 10.079 10.079 9.238 0.841 RESID 40 (P): HA 4.600 4.600 4.706 -0.106 RESID 40 (P): C 174.997 174.997 176.832 -1.835 RESID 40 (P): CA 62.511 62.511 62.366 0.145 RESID 40 (P): CB 27.857 27.857 29.347 -1.490 RESID 41 (F): N 118.808 118.808 120.085 -1.277 RESID 41 (F): HA 3.737 3.737 4.218 -0.481 RESID 41 (F): C 175.891 175.891 176.756 -0.865 RESID 41 (F): CA 60.911 60.911 61.876 -0.965 RESID 41 (F): CB 38.412 38.412 37.601 0.811 RESID 41 (F): H 7.647 7.647 7.908 -0.261 RESID 42 (K): N 123.543 123.543 119.839 3.704 RESID 42 (K): HA 4.763 4.763 4.103 0.660 RESID 42 (K): C 181.828 181.828 178.672 3.156 RESID 42 (K): CA 58.959 58.959 58.583 0.376 RESID 42 (K): CB 31.599 31.599 31.567 0.032 RESID 42 (K): H 7.387 7.387 7.250 0.137 RESID 43 (Q): N 123.171 123.171 118.262 4.909 RESID 43 (Q): HA 3.896 3.896 4.006 -0.110 RESID 43 (Q): C 178.167 178.167 177.921 0.246 RESID 43 (Q): CA 59.066 59.066 58.415 0.651 RESID 43 (Q): CB 27.702 27.702 28.260 -0.558 RESID 43 (Q): H 8.567 8.567 7.888 0.679 RESID 44 (L): N 116.472 116.472 117.767 -1.295 RESID 44 (L): HA 4.255 4.255 4.271 -0.016 RESID 44 (L): C 176.103 176.103 177.918 -1.815 RESID 44 (L): CA 55.308 55.308 55.584 -0.276 RESID 44 (L): CB 41.374 41.374 42.880 -1.506 RESID 44 (L): H 7.544 7.544 8.257 -0.713 RESID 45 (G): N 104.932 104.932 103.994 0.938 RESID 45 (G): C 173.844 173.844 174.402 -0.558 RESID 45 (G): CA 44.826 44.826 44.421 0.405 RESID 45 (G): H 7.741 7.741 7.876 -0.135 RESID 46 (Y): N 119.946 119.946 121.030 -1.084 RESID 46 (Y): HA 4.839 4.839 4.855 -0.016 RESID 46 (Y): C 174.575 174.575 174.954 -0.379 RESID 46 (Y): CA 56.349 56.349 56.087 0.262 RESID 46 (Y): CB 41.464 41.464 38.434 3.030 RESID 46 (Y): H 8.332 8.332 7.986 0.346 RESID 47 (P): HA 4.556 4.556 4.462 0.094 RESID 47 (P): C 177.125 177.125 176.905 0.220 RESID 47 (P): CA 64.115 64.115 64.537 -0.422 RESID 47 (P): CB 32.152 32.152 31.911 0.241 RESID 48 (T): N 105.643 105.643 107.448 -1.805 RESID 48 (T): HA 4.129 4.129 4.344 -0.215 RESID 48 (T): C 173.270 173.270 174.684 -1.414 RESID 48 (T): CA 58.738 58.738 59.848 -1.110 RESID 48 (T): CB 73.254 73.254 71.547 1.707 RESID 48 (T): H 6.939 6.939 7.500 -0.561 RESID 49 (L): N 121.743 121.743 122.783 -1.040 RESID 49 (L): HA 3.325 3.325 3.862 -0.537 RESID 49 (L): C 178.195 178.195 178.685 -0.490 RESID 49 (L): CA 57.551 57.551 57.702 -0.151 RESID 49 (L): CB 40.517 40.517 40.532 -0.015 RESID 49 (L): H 7.849 7.849 8.146 -0.297 RESID 50 (E): N 118.706 118.706 118.920 -0.214 RESID 50 (E): HA 3.411 3.411 3.884 -0.473 RESID 50 (E): C 176.853 176.853 178.512 -1.659 RESID 50 (E): CA 60.720 60.720 59.380 1.340 RESID 50 (E): CB 28.696 28.696 28.753 -0.057 RESID 50 (E): H 8.981 8.981 8.724 0.257 RESID 51 (A): N 119.673 119.673 122.663 -2.990 RESID 51 (A): HA 3.885 3.885 4.020 -0.135 RESID 51 (A): C 180.232 180.232 179.396 0.836 RESID 51 (A): CA 55.127 55.127 55.030 0.097 RESID 51 (A): CB 18.345 18.345 18.466 -0.121 RESID 51 (A): H 8.001 8.001 7.833 0.168 RESID 52 (Y): N 117.474 117.474 120.354 -2.880 RESID 52 (Y): HA 2.898 2.898 3.275 -0.377 RESID 52 (Y): C 178.563 178.563 177.471 1.092 RESID 52 (Y): CA 59.876 59.876 61.260 -1.384 RESID 52 (Y): CB 37.365 37.365 38.224 -0.859 RESID 52 (Y): H 7.218 7.218 8.011 -0.793 RESID 53 (L): N 121.106 121.106 117.954 3.152 RESID 53 (L): HA 3.221 3.221 3.635 -0.414 RESID 53 (L): C 179.706 179.706 179.260 0.446 RESID 53 (L): CA 57.334 57.334 57.434 -0.100 RESID 53 (L): CB 40.788 40.788 41.587 -0.799 RESID 53 (L): H 8.440 8.440 8.021 0.419 RESID 54 (R): N 116.303 116.303 120.063 -3.760 RESID 54 (R): HA 3.722 3.722 3.997 -0.275 RESID 54 (R): C 176.071 176.071 177.791 -1.720 RESID 54 (R): CA 58.463 58.463 58.647 -0.183 RESID 54 (R): CB 29.735 29.735 29.910 -0.175 RESID 54 (R): H 7.998 7.998 8.596 -0.598 RESID 55 (S): N 115.365 115.365 112.969 2.396 RESID 55 (S): HA 4.357 4.357 4.357 -0.000 RESID 55 (S): C 173.970 173.970 173.931 0.039 RESID 55 (S): CA 59.762 59.762 60.050 -0.288 RESID 55 (S): CB 63.886 63.886 63.372 0.514 RESID 55 (S): H 7.491 7.491 7.552 -0.061 RESID 56 (V): N 113.059 113.059 120.248 -7.189 RESID 56 (V): HA 5.090 5.090 4.505 0.585 RESID 56 (V): C 174.276 174.276 173.770 0.506 RESID 56 (V): CA 58.444 58.444 58.661 -0.217 RESID 56 (V): CB 31.559 31.559 32.830 -1.271 RESID 56 (V): H 6.729 6.729 7.017 -0.288 RESID 57 (P): HA 4.902 4.902 4.708 0.194 RESID 57 (P): C 177.563 177.563 177.222 0.341 RESID 57 (P): CA 64.541 64.541 64.539 0.002 RESID 57 (P): CB 31.768 31.768 31.775 -0.007 RESID 58 (A): N 120.004 120.004 119.635 0.369 RESID 58 (A): HA 4.327 4.327 4.249 0.078 RESID 58 (A): C 177.191 177.191 177.661 -0.470 RESID 58 (A): CA 52.795 52.795 53.605 -0.810 RESID 58 (A): CB 18.427 18.427 19.215 -0.788 RESID 58 (A): H 8.397 8.397 8.163 0.234 RESID 59 (V): N 116.635 116.635 114.174 2.461 RESID 59 (V): HA 4.032 4.032 4.330 -0.298 RESID 59 (V): C 174.238 174.238 174.706 -0.468 RESID 59 (V): CA 63.741 63.741 63.337 0.404 RESID 59 (V): CB 34.115 34.115 34.851 -0.736 RESID 59 (V): H 8.080 8.080 7.612 0.468 RESID 60 (V): N 117.153 117.153 117.856 -0.703 RESID 60 (V): HA 4.911 4.911 4.588 0.323 RESID 60 (V): C 172.258 172.258 173.521 -1.263 RESID 60 (V): CA 59.006 59.006 60.196 -1.190 RESID 60 (V): CB 35.461 35.461 36.368 -0.907 RESID 60 (V): H 7.791 7.791 8.162 -0.371 RESID 61 (R): N 129.658 129.658 121.457 8.201 RESID 61 (R): HA 4.727 4.727 4.667 0.060 RESID 61 (R): C 174.437 174.437 173.548 0.889 RESID 61 (R): CA 54.117 54.117 55.280 -1.163 RESID 61 (R): CB 32.754 32.754 34.588 -1.834 RESID 61 (R): H 9.208 9.208 8.909 0.299 RESID 62 (I): N 125.775 125.775 118.198 7.577 RESID 62 (I): HA 4.917 4.917 5.324 -0.407 RESID 62 (I): C 175.842 175.842 174.498 1.344 RESID 62 (I): CA 59.545 59.545 59.782 -0.237 RESID 62 (I): CB 39.645 39.645 42.399 -2.754 RESID 62 (I): H 8.736 8.736 8.312 0.424 RESID 63 (E): N 127.114 127.114 123.049 4.065 RESID 63 (E): HA 4.677 4.677 4.722 -0.045 RESID 63 (E): C 174.409 174.409 175.373 -0.964 RESID 63 (E): CA 54.791 54.791 55.176 -0.385 RESID 63 (E): CB 33.078 33.078 32.057 1.021 RESID 63 (E): H 9.197 9.197 9.087 0.110 RESID 64 (A): N 127.913 127.913 129.662 -1.749 RESID 64 (A): HA 5.026 5.026 4.680 0.346 RESID 64 (A): C 177.717 177.717 177.145 0.572 RESID 64 (A): CA 51.070 51.070 51.750 -0.680 RESID 64 (A): CB 19.550 19.550 18.982 0.568 RESID 64 (A): H 8.779 8.779 8.637 0.142 RESID 65 (S): N 119.364 119.364 119.669 -0.305 RESID 65 (S): HA 4.665 4.665 4.508 0.157 RESID 65 (S): C 176.518 176.518 176.665 -0.147 RESID 65 (S): CA 57.096 57.096 57.288 -0.192 RESID 65 (S): CB 65.234 65.234 64.328 0.906 RESID 65 (S): H 8.951 8.951 8.706 0.245 RESID 66 (R): N 123.143 123.143 126.298 -3.155 RESID 66 (R): HA 4.153 4.153 4.189 -0.036 RESID 66 (R): C 177.356 177.356 176.753 0.603 RESID 66 (R): CA 58.973 58.973 57.936 1.037 RESID 66 (R): CB 29.659 29.659 29.454 0.205 RESID 66 (R): H 9.075 9.075 8.952 0.123 RESID 67 (S): N 112.081 112.081 115.659 -3.578 RESID 67 (S): HA 4.416 4.416 4.363 0.053 RESID 67 (S): C 175.146 175.146 175.364 -0.218 RESID 67 (S): CA 58.413 58.413 58.491 -0.078 RESID 67 (S): CB 63.477 63.477 63.516 -0.039 RESID 67 (S): H 8.083 8.083 7.743 0.340 RESID 68 (G): N 110.519 110.519 109.137 1.382 RESID 68 (G): C 174.116 174.116 173.528 0.588 RESID 68 (G): CA 45.114 45.114 45.155 -0.041 RESID 68 (G): H 7.974 7.974 7.840 0.134 RESID 69 (E): N 120.663 120.663 119.103 1.560 RESID 69 (E): HA 4.289 4.289 4.696 -0.407 RESID 69 (E): C 175.352 175.352 174.338 1.014 RESID 69 (E): CA 56.082 56.082 54.467 1.615 RESID 69 (E): CB 30.517 30.517 32.886 -2.369 RESID 69 (E): H 7.630 7.630 7.573 0.057 RESID 70 (I): N 125.775 125.775 121.968 3.807 RESID 70 (I): HA 4.367 4.367 4.990 -0.623 RESID 70 (I): C 174.613 174.613 173.663 0.950 RESID 70 (I): CA 60.876 60.876 59.431 1.444 RESID 70 (I): CB 37.465 37.465 41.512 -4.047 RESID 70 (I): H 8.753 8.753 8.439 0.314 RESID 71 (V): N 128.300 128.300 127.321 0.979 RESID 71 (V): HA 4.153 4.153 4.369 -0.216 RESID 71 (V): C 173.544 173.544 174.610 -1.066 RESID 71 (V): CA 61.736 61.736 60.602 1.135 RESID 71 (V): CB 33.763 33.763 33.756 0.007 RESID 71 (V): H 8.724 8.724 8.681 0.043 RESID 72 (C): N 122.823 122.823 125.421 -2.598 RESID 72 (C): HA 4.948 4.948 4.894 0.054 RESID 72 (C): C 173.200 173.200 173.824 -0.624 RESID 72 (C): CA 57.176 57.176 58.263 -1.087 RESID 72 (C): CB 29.712 29.712 29.163 0.549 RESID 72 (C): H 8.200 8.200 8.727 -0.527 RESID 73 (Y): N 119.584 119.584 118.780 0.804 RESID 73 (Y): HA 5.013 5.013 4.773 0.240 RESID 73 (Y): C 175.779 175.779 174.957 0.822 RESID 73 (Y): CA 56.289 56.289 57.136 -0.847 RESID 73 (Y): CB 42.505 42.505 43.002 -0.497 RESID 73 (Y): H 9.265 9.265 9.251 0.014 RESID 74 (A): N 122.844 122.844 121.753 1.091 RESID 74 (A): HA 4.423 4.423 4.576 -0.153 RESID 74 (A): C 177.907 177.907 175.575 2.332 RESID 74 (A): CA 52.151 52.151 51.421 0.730 RESID 74 (A): CB 18.915 18.915 20.880 -1.965 RESID 74 (A): H 9.145 9.145 8.871 0.274 RESID 75 (V): N 123.434 123.434 116.649 6.785 RESID 75 (V): HA 3.826 3.826 4.348 -0.522 RESID 75 (V): C 174.995 174.995 174.931 0.064 RESID 75 (V): CA 63.379 63.379 62.825 0.554 RESID 75 (V): CB 32.715 32.715 35.006 -2.291 RESID 75 (V): H 7.894 7.894 8.401 -0.507 N HA C CA CB H RESID 3 (E): 0.283 0.204 -1.085 -2.033 -0.643 -0.362 RESID 4 (A): 1.128 -0.253 0.968 0.716 0.558 0.376 RESID 5 (D): -2.243 -0.032 -0.156 -0.212 -0.387 -0.159 RESID 6 (L): 1.032 0.194 0.306 -0.420 -0.310 -0.562 RESID 7 (V): 4.638 0.301 0.576 -1.217 0.484 0.362 RESID 8 (S): -5.261 -0.291 -0.389 -0.092 -1.609 -0.428 RESID 9 (K): -0.253 0.044 1.294 0.330 0.454 -0.515 RESID 10 (M): 0.749 0.296 -0.151 -2.047 -1.082 0.348 RESID 11 (L): -0.063 0.079 0.530 -0.982 0.336 0.500 RESID 12 (R): -1.183 -0.036 -0.432 1.235 0.190 -0.207 RESID 13 (A): -1.390 0.037 1.161 0.424 -0.327 -0.526 RESID 14 (V): 0.135 0.589 0.596 -1.282 0.571 0.230 RESID 15 (L): 1.644 0.021 0.972 0.823 0.376 0.383 RESID 16 (Q): 0.548 -0.103 -1.467 0.512 -0.233 0.432 RESID 17 (S): -4.291 0.043 -2.571 -1.619 -0.172 -0.532 RESID 18 (H): 1.587 0.005 -0.391 1.678 1.402 -0.554 RESID 19 (K): 3.037 0.028 -0.031 0.905 0.015 1.225 RESID 20 (N): -0.488 0.411 -1.204 -1.102 -0.502 0.652 RESID 21 (G): 0.074 ----- -0.384 0.377 ----- -0.163 RESID 22 (I): 2.448 -0.333 0.205 -0.236 0.970 0.537 RESID 23 (V): 3.108 0.010 -0.076 0.170 -0.362 0.244 RESID 24 (L): 3.171 -0.330 -1.001 1.490 0.522 0.564 RESID 25 (P): ----- 0.139 -1.618 -0.263 0.605 ----- RESID 26 (R): -4.105 0.393 -1.041 -3.394 0.998 0.090 RESID 27 (L): 1.019 -0.129 -0.594 0.836 1.012 -0.784 RESID 28 (Q): -0.301 0.665 -0.221 0.532 -0.580 1.157 RESID 29 (G): -2.697 ----- 1.019 -0.039 ----- 0.293 RESID 30 (E): -1.404 0.068 0.417 0.532 -0.314 -0.197 RESID 31 (Y): 1.111 0.032 1.171 0.605 0.984 0.181 RESID 32 (R): 3.775 0.353 1.215 -0.237 -0.281 0.749 RESID 33 (S): 0.285 -0.026 -0.700 0.789 -0.234 0.119 RESID 34 (L): -3.609 0.143 0.118 0.002 0.681 -0.347 RESID 35 (T): -2.030 0.056 0.337 0.186 1.984 0.268 RESID 36 (G): 0.745 ----- -0.441 0.068 ----- 0.664 RESID 37 (D): 2.817 0.010 -0.166 0.309 0.968 0.879 RESID 38 (W): -4.109 0.200 -0.649 -1.358 0.795 -0.266 RESID 39 (I): 0.492 -0.054 1.131 0.098 1.281 0.841 RESID 40 (P): ----- -0.106 -1.835 0.145 -1.490 ----- RESID 41 (F): -1.277 -0.481 -0.865 -0.965 0.811 -0.261 RESID 42 (K): 3.704 0.660 3.156 0.376 0.032 0.137 RESID 43 (Q): 4.909 -0.110 0.246 0.651 -0.558 0.679 RESID 44 (L): -1.295 -0.016 -1.815 -0.276 -1.506 -0.713 RESID 45 (G): 0.938 ----- -0.558 0.405 ----- -0.135 RESID 46 (Y): -1.084 -0.016 -0.379 0.262 3.030 0.346 RESID 47 (P): ----- 0.094 0.220 -0.422 0.241 ----- RESID 48 (T): -1.805 -0.215 -1.414 -1.110 1.707 -0.561 RESID 49 (L): -1.040 -0.537 -0.490 -0.151 -0.015 -0.297 RESID 50 (E): -0.214 -0.473 -1.659 1.340 -0.057 0.257 RESID 51 (A): -2.990 -0.135 0.836 0.097 -0.121 0.168 RESID 52 (Y): -2.880 -0.377 1.092 -1.384 -0.859 -0.793 RESID 53 (L): 3.152 -0.414 0.446 -0.100 -0.799 0.419 RESID 54 (R): -3.760 -0.275 -1.720 -0.183 -0.175 -0.598 RESID 55 (S): 2.396 -0.000 0.039 -0.288 0.514 -0.061 RESID 56 (V): -7.189 0.585 0.506 -0.217 -1.271 -0.288 RESID 57 (P): ----- 0.194 0.341 0.002 -0.007 ----- RESID 58 (A): 0.369 0.078 -0.470 -0.810 -0.788 0.234 RESID 59 (V): 2.461 -0.298 -0.468 0.404 -0.736 0.468 RESID 60 (V): -0.703 0.323 -1.263 -1.190 -0.907 -0.371 RESID 61 (R): 8.201 0.060 0.889 -1.163 -1.834 0.299 RESID 62 (I): 7.577 -0.407 1.344 -0.237 -2.754 0.424 RESID 63 (E): 4.065 -0.045 -0.964 -0.385 1.021 0.110 RESID 64 (A): -1.749 0.346 0.572 -0.680 0.568 0.142 RESID 65 (S): -0.305 0.157 -0.147 -0.192 0.906 0.245 RESID 66 (R): -3.155 -0.036 0.603 1.037 0.205 0.123 RESID 67 (S): -3.578 0.053 -0.218 -0.078 -0.039 0.340 RESID 68 (G): 1.382 ----- 0.588 -0.041 ----- 0.134 RESID 69 (E): 1.560 -0.407 1.014 1.615 -2.369 0.057 RESID 70 (I): 3.807 -0.623 0.950 1.444 -4.047 0.314 RESID 71 (V): 0.979 -0.216 -1.066 1.135 0.007 0.043 RESID 72 (C): -2.598 0.054 -0.624 -1.087 0.549 -0.527 RESID 73 (Y): 0.804 0.240 0.822 -0.847 -0.497 0.014 RESID 74 (A): 1.091 -0.153 2.332 0.730 -1.965 0.274 RESID 75 (V): 6.785 -0.522 0.064 0.554 -2.291 -0.507 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 70 Average Difference: -0.314 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 79 Average Difference: -0.038 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 74 Average Difference: 0.038 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 74 Average Difference: 0.063 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 69 Average Difference: 0.120 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 70 Average Difference: -0.085 +/- 0.459 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.152 2.755 RESID 2 (L): HA 4.299 4.299 4.444 -0.145 RESID 2 (L): C 177.892 177.892 177.914 -0.022 RESID 2 (L): CA 55.749 55.749 54.459 1.290 RESID 2 (L): CB 42.001 42.001 42.560 -0.560 RESID 2 (L): H 8.636 8.636 8.336 0.300 RESID 3 (E): N 122.649 122.649 122.112 0.537 RESID 3 (E): HA 4.172 4.172 3.956 0.216 RESID 3 (E): C 177.481 177.481 178.520 -1.039 RESID 3 (E): CA 58.106 58.106 60.065 -1.959 RESID 3 (E): CB 28.874 28.874 29.719 -0.845 RESID 3 (E): H 8.594 8.594 8.965 -0.371 RESID 4 (A): N 121.929 121.929 121.272 0.657 RESID 4 (A): HA 3.944 3.944 4.186 -0.242 RESID 4 (A): C 180.419 180.419 179.324 1.095 RESID 4 (A): CA 55.686 55.686 55.044 0.642 RESID 4 (A): CB 18.587 18.587 18.006 0.581 RESID 4 (A): H 8.744 8.744 8.404 0.340 RESID 5 (D): N 117.514 117.514 119.552 -2.038 RESID 5 (D): HA 4.482 4.482 4.514 -0.032 RESID 5 (D): C 178.010 178.010 178.172 -0.162 RESID 5 (D): CA 56.603 56.603 56.771 -0.168 RESID 5 (D): CB 40.353 40.353 40.707 -0.354 RESID 5 (D): H 8.071 8.071 8.259 -0.188 RESID 6 (L): N 122.640 122.640 121.556 1.084 RESID 6 (L): HA 4.165 4.165 3.992 0.173 RESID 6 (L): C 178.699 178.699 178.501 0.198 RESID 6 (L): CA 57.986 57.986 58.331 -0.345 RESID 6 (L): CB 41.675 41.675 42.121 -0.446 RESID 6 (L): H 7.713 7.713 8.223 -0.510 RESID 7 (V): N 119.303 119.303 114.988 4.315 RESID 7 (V): HA 4.025 4.025 3.718 0.307 RESID 7 (V): C 178.570 178.570 177.953 0.617 RESID 7 (V): CA 65.683 65.683 66.881 -1.198 RESID 7 (V): CB 31.841 31.841 31.476 0.365 RESID 7 (V): H 8.115 8.115 8.259 -0.144 RESID 8 (S): N 113.146 113.146 118.376 -5.230 RESID 8 (S): HA 4.042 4.042 4.319 -0.277 RESID 8 (S): C 176.364 176.364 176.738 -0.374 RESID 8 (S): CA 62.600 62.600 62.675 -0.075 RESID 8 (S): CB 61.596 61.596 63.205 -1.609 RESID 8 (S): H 7.796 7.796 8.085 -0.289 RESID 9 (K): N 121.690 121.690 121.986 -0.296 RESID 9 (K): HA 4.044 4.044 3.990 0.054 RESID 9 (K): C 180.048 180.048 178.799 1.249 RESID 9 (K): CA 60.002 60.002 59.721 0.281 RESID 9 (K): CB 32.839 32.839 32.386 0.453 RESID 9 (K): H 7.754 7.754 8.313 -0.559 RESID 10 (M): N 119.794 119.794 118.905 0.889 RESID 10 (M): HA 4.420 4.420 4.128 0.292 RESID 10 (M): C 178.151 178.151 178.300 -0.149 RESID 10 (M): CA 57.095 57.095 59.106 -2.011 RESID 10 (M): CB 31.599 31.599 32.670 -1.071 RESID 10 (M): H 8.451 8.451 8.325 0.126 RESID 11 (L): N 122.035 122.035 122.219 -0.184 RESID 11 (L): HA 4.207 4.207 4.119 0.088 RESID 11 (L): C 178.526 178.526 177.976 0.550 RESID 11 (L): CA 58.178 58.178 59.126 -0.948 RESID 11 (L): CB 42.148 42.148 41.778 0.370 RESID 11 (L): H 9.301 9.301 8.680 0.621 RESID 12 (R): N 118.150 118.150 119.346 -1.196 RESID 12 (R): HA 3.839 3.839 3.873 -0.034 RESID 12 (R): C 177.951 177.951 178.395 -0.444 RESID 12 (R): CA 60.500 60.500 59.265 1.235 RESID 12 (R): CB 29.966 29.966 29.790 0.176 RESID 12 (R): H 8.248 8.248 8.470 -0.222 RESID 13 (A): N 120.291 120.291 121.952 -1.661 RESID 13 (A): HA 4.150 4.150 4.037 0.113 RESID 13 (A): C 181.072 181.072 179.605 1.467 RESID 13 (A): CA 55.371 55.371 55.025 0.346 RESID 13 (A): CB 17.845 17.845 18.531 -0.686 RESID 13 (A): H 7.587 7.587 8.127 -0.540 RESID 14 (V): N 119.183 119.183 119.171 0.012 RESID 14 (V): HA 3.858 3.858 3.259 0.599 RESID 14 (V): C 178.531 178.531 177.912 0.619 RESID 14 (V): CA 65.552 65.552 66.898 -1.346 RESID 14 (V): CB 32.190 32.190 31.622 0.568 RESID 14 (V): H 8.324 8.324 8.103 0.221 RESID 15 (L): N 120.498 120.498 118.766 1.732 RESID 15 (L): HA 3.985 3.985 3.956 0.029 RESID 15 (L): C 179.935 179.935 178.988 0.947 RESID 15 (L): CA 58.474 58.474 57.635 0.839 RESID 15 (L): CB 41.885 41.885 41.484 0.401 RESID 15 (L): H 8.388 8.388 7.997 0.391 RESID 16 (Q): N 117.835 117.835 117.332 0.503 RESID 16 (Q): HA 3.981 3.981 4.063 -0.082 RESID 16 (Q): C 177.304 177.304 179.117 -1.813 RESID 16 (Q): CA 58.668 58.668 58.456 0.212 RESID 16 (Q): CB 28.274 28.274 28.357 -0.083 RESID 16 (Q): H 8.689 8.689 8.300 0.389 RESID 17 (S): N 111.043 111.043 117.043 -6.000 RESID 17 (S): HA 4.386 4.386 4.330 0.056 RESID 17 (S): C 173.630 173.630 176.527 -2.897 RESID 17 (S): CA 59.252 59.252 61.290 -2.038 RESID 17 (S): CB 63.600 63.600 63.631 -0.031 RESID 17 (S): H 7.461 7.461 8.058 -0.597 RESID 18 (H): N 121.324 121.324 120.122 1.202 RESID 18 (H): HA 4.824 4.824 4.776 0.048 RESID 18 (H): C 174.835 174.835 175.417 -0.582 RESID 18 (H): CA 54.386 54.386 52.847 1.539 RESID 18 (H): CB 28.657 28.657 27.125 1.532 RESID 18 (H): H 7.692 7.692 8.330 -0.638 RESID 19 (K): N 123.925 123.925 120.968 2.957 RESID 19 (K): HA 4.161 4.161 4.110 0.051 RESID 19 (K): C 177.562 177.562 177.503 0.059 RESID 19 (K): CA 59.316 59.316 58.459 0.857 RESID 19 (K): CB 32.202 32.202 32.130 0.071 RESID 19 (K): H 8.809 8.809 7.663 1.146 RESID 20 (N): N 115.473 115.473 115.814 -0.341 RESID 20 (N): HA 5.073 5.073 4.645 0.428 RESID 20 (N): C 174.783 174.783 176.038 -1.255 RESID 20 (N): CA 52.835 52.835 53.927 -1.092 RESID 20 (N): CB 38.540 38.540 39.012 -0.472 RESID 20 (N): H 8.784 8.784 8.103 0.681 RESID 21 (G): N 107.402 107.402 107.231 0.171 RESID 21 (G): C 172.572 172.572 172.939 -0.367 RESID 21 (G): CA 44.739 44.739 44.295 0.444 RESID 21 (G): H 7.743 7.743 7.874 -0.131 RESID 22 (I): N 117.796 117.796 115.408 2.388 RESID 22 (I): HA 4.272 4.272 4.595 -0.323 RESID 22 (I): C 175.452 175.452 175.262 0.190 RESID 22 (I): CA 59.468 59.468 59.694 -0.226 RESID 22 (I): CB 41.833 41.833 40.886 0.947 RESID 22 (I): H 8.509 8.509 8.044 0.465 RESID 23 (V): N 124.597 124.597 122.077 2.520 RESID 23 (V): HA 4.585 4.585 4.425 0.160 RESID 23 (V): C 177.566 177.566 177.651 -0.085 RESID 23 (V): CA 62.227 62.227 61.968 0.259 RESID 23 (V): CB 31.945 31.945 32.291 -0.346 RESID 23 (V): H 8.524 8.524 8.353 0.171 RESID 24 (L): N 124.858 124.858 120.774 4.084 RESID 24 (L): HA 4.011 4.011 4.291 -0.280 RESID 24 (L): C 175.569 175.569 176.707 -1.138 RESID 24 (L): CA 60.394 60.394 58.665 1.729 RESID 24 (L): CB 39.402 39.402 39.151 0.251 RESID 24 (L): H 8.816 8.816 8.684 0.132 RESID 25 (P): HA 4.401 4.401 4.321 0.080 RESID 25 (P): C 177.600 177.600 179.242 -1.642 RESID 25 (P): CA 65.549 65.549 65.128 0.421 RESID 25 (P): CB 31.458 31.458 31.206 0.253 RESID 26 (R): N 115.136 115.136 119.218 -4.082 RESID 26 (R): HA 4.511 4.511 4.122 0.389 RESID 26 (R): C 177.152 177.152 178.184 -1.032 RESID 26 (R): CA 55.853 55.853 59.175 -3.322 RESID 26 (R): CB 30.981 30.981 29.933 1.048 RESID 26 (R): H 7.869 7.869 7.808 0.061 RESID 27 (L): N 122.984 122.984 121.538 1.446 RESID 27 (L): HA 3.842 3.842 3.972 -0.130 RESID 27 (L): C 177.872 177.872 178.479 -0.607 RESID 27 (L): CA 59.458 59.458 58.652 0.806 RESID 27 (L): CB 42.326 42.326 41.384 0.942 RESID 27 (L): H 7.870 7.870 8.597 -0.727 RESID 28 (Q): N 117.382 117.382 118.006 -0.624 RESID 28 (Q): HA 4.689 4.689 4.023 0.666 RESID 28 (Q): C 178.888 178.888 179.055 -0.167 RESID 28 (Q): CA 60.243 60.243 59.321 0.922 RESID 28 (Q): CB 27.811 27.811 28.535 -0.724 RESID 28 (Q): H 9.217 9.217 7.859 1.358 RESID 29 (G): N 105.066 105.066 108.032 -2.966 RESID 29 (G): C 177.579 177.579 176.480 1.099 RESID 29 (G): CA 47.254 47.254 47.313 -0.059 RESID 29 (G): H 8.680 8.680 8.193 0.487 RESID 30 (E): N 121.593 121.593 122.946 -1.353 RESID 30 (E): HA 4.274 4.274 4.220 0.054 RESID 30 (E): C 179.316 179.316 178.875 0.441 RESID 30 (E): CA 59.068 59.068 58.467 0.601 RESID 30 (E): CB 29.077 29.077 29.368 -0.291 RESID 30 (E): H 8.063 8.063 8.322 -0.259 RESID 31 (Y): N 123.143 123.143 122.023 1.120 RESID 31 (Y): HA 4.083 4.083 4.057 0.026 RESID 31 (Y): C 178.379 178.379 177.149 1.230 RESID 31 (Y): CA 62.406 62.406 61.785 0.621 RESID 31 (Y): CB 39.405 39.405 38.437 0.968 RESID 31 (Y): H 9.063 9.063 8.767 0.296 RESID 32 (R): N 123.458 123.458 119.651 3.807 RESID 32 (R): HA 4.281 4.281 3.865 0.416 RESID 32 (R): C 180.186 180.186 178.899 1.287 RESID 32 (R): CA 58.908 58.908 59.367 -0.459 RESID 32 (R): CB 29.708 29.708 29.831 -0.123 RESID 32 (R): H 9.321 9.321 8.646 0.675 RESID 33 (S): N 116.071 116.071 115.639 0.432 RESID 33 (S): HA 4.048 4.048 4.085 -0.037 RESID 33 (S): C 175.063 175.063 175.805 -0.742 RESID 33 (S): CA 61.856 61.856 60.978 0.878 RESID 33 (S): CB 62.779 62.779 63.019 -0.240 RESID 33 (S): H 8.078 8.078 7.979 0.099 RESID 34 (L): N 118.571 118.571 122.349 -3.778 RESID 34 (L): HA 4.342 4.342 4.226 0.116 RESID 34 (L): C 178.400 178.400 178.409 -0.009 RESID 34 (L): CA 57.073 57.073 57.288 -0.214 RESID 34 (L): CB 43.132 43.132 42.323 0.809 RESID 34 (L): H 7.167 7.167 7.514 -0.347 RESID 35 (T): N 106.425 106.425 109.587 -3.162 RESID 35 (T): HA 4.163 4.163 4.099 0.064 RESID 35 (T): C 176.259 176.259 176.027 0.232 RESID 35 (T): CA 62.637 62.637 62.729 -0.092 RESID 35 (T): CB 71.659 71.659 69.730 1.929 RESID 35 (T): H 8.168 8.168 7.921 0.247 RESID 36 (G): N 112.162 112.162 111.990 0.172 RESID 36 (G): C 172.464 172.464 172.732 -0.268 RESID 36 (G): CA 45.225 45.225 45.228 -0.003 RESID 36 (G): H 8.759 8.759 8.162 0.597 RESID 37 (D): N 121.106 121.106 118.230 2.876 RESID 37 (D): HA 4.733 4.733 4.700 0.033 RESID 37 (D): C 173.861 173.861 174.021 -0.160 RESID 37 (D): CA 52.159 52.159 51.990 0.169 RESID 37 (D): CB 44.573 44.573 43.425 1.147 RESID 37 (D): H 8.414 8.414 7.486 0.928 RESID 38 (W): N 115.206 115.206 120.236 -5.030 RESID 38 (W): HA 5.107 5.107 4.862 0.245 RESID 38 (W): C 177.125 177.125 177.238 -0.113 RESID 38 (W): CA 54.889 54.889 55.887 -0.998 RESID 38 (W): CB 31.592 31.592 30.757 0.835 RESID 38 (W): H 8.016 8.016 8.143 -0.127 RESID 39 (I): N 123.723 123.723 122.426 1.297 RESID 39 (I): HA 3.512 3.512 3.509 0.003 RESID 39 (I): C 177.199 177.199 175.523 1.676 RESID 39 (I): CA 60.467 60.467 60.374 0.093 RESID 39 (I): CB 38.133 38.133 37.100 1.033 RESID 39 (I): H 10.079 10.079 8.574 1.505 RESID 40 (P): HA 4.600 4.600 4.725 -0.125 RESID 40 (P): C 174.997 174.997 176.811 -1.814 RESID 40 (P): CA 62.511 62.511 62.340 0.171 RESID 40 (P): CB 27.857 27.857 29.444 -1.587 RESID 41 (F): N 118.808 118.808 120.170 -1.362 RESID 41 (F): HA 3.737 3.737 4.242 -0.505 RESID 41 (F): C 175.891 175.891 176.773 -0.882 RESID 41 (F): CA 60.911 60.911 61.821 -0.910 RESID 41 (F): CB 38.412 38.412 37.582 0.830 RESID 41 (F): H 7.647 7.647 7.923 -0.276 RESID 42 (K): N 123.543 123.543 119.819 3.724 RESID 42 (K): HA 4.763 4.763 4.084 0.679 RESID 42 (K): C 181.828 181.828 178.665 3.163 RESID 42 (K): CA 58.959 58.959 58.517 0.442 RESID 42 (K): CB 31.599 31.599 31.540 0.059 RESID 42 (K): H 7.387 7.387 7.230 0.157 RESID 43 (Q): N 123.171 123.171 118.240 4.931 RESID 43 (Q): HA 3.896 3.896 4.007 -0.111 RESID 43 (Q): C 178.167 178.167 177.879 0.288 RESID 43 (Q): CA 59.066 59.066 58.416 0.650 RESID 43 (Q): CB 27.702 27.702 28.281 -0.579 RESID 43 (Q): H 8.567 8.567 7.895 0.672 RESID 44 (L): N 116.472 116.472 118.191 -1.719 RESID 44 (L): HA 4.255 4.255 4.261 -0.006 RESID 44 (L): C 176.103 176.103 178.007 -1.904 RESID 44 (L): CA 55.308 55.308 55.799 -0.491 RESID 44 (L): CB 41.374 41.374 42.985 -1.611 RESID 44 (L): H 7.544 7.544 8.217 -0.673 RESID 45 (G): N 104.932 104.932 104.118 0.814 RESID 45 (G): C 173.844 173.844 174.388 -0.544 RESID 45 (G): CA 44.826 44.826 44.434 0.392 RESID 45 (G): H 7.741 7.741 7.944 -0.203 RESID 46 (Y): N 119.946 119.946 121.041 -1.095 RESID 46 (Y): HA 4.839 4.839 4.849 -0.010 RESID 46 (Y): C 174.575 174.575 174.961 -0.386 RESID 46 (Y): CA 56.349 56.349 56.133 0.215 RESID 46 (Y): CB 41.464 41.464 38.440 3.024 RESID 46 (Y): H 8.332 8.332 7.994 0.338 RESID 47 (P): HA 4.556 4.556 4.538 0.018 RESID 47 (P): C 177.125 177.125 176.221 0.904 RESID 47 (P): CA 64.115 64.115 64.944 -0.828 RESID 47 (P): CB 32.152 32.152 31.919 0.233 RESID 48 (T): N 105.643 105.643 107.189 -1.546 RESID 48 (T): HA 4.129 4.129 4.305 -0.176 RESID 48 (T): C 173.270 173.270 174.677 -1.407 RESID 48 (T): CA 58.738 58.738 59.488 -0.750 RESID 48 (T): CB 73.254 73.254 71.544 1.710 RESID 48 (T): H 6.939 6.939 7.698 -0.759 RESID 49 (L): N 121.743 121.743 122.240 -0.497 RESID 49 (L): HA 3.325 3.325 3.799 -0.474 RESID 49 (L): C 178.195 178.195 178.677 -0.482 RESID 49 (L): CA 57.551 57.551 57.946 -0.395 RESID 49 (L): CB 40.517 40.517 40.918 -0.401 RESID 49 (L): H 7.849 7.849 8.248 -0.399 RESID 50 (E): N 118.706 118.706 118.812 -0.106 RESID 50 (E): HA 3.411 3.411 3.884 -0.473 RESID 50 (E): C 176.853 176.853 178.497 -1.644 RESID 50 (E): CA 60.720 60.720 59.382 1.338 RESID 50 (E): CB 28.696 28.696 28.750 -0.054 RESID 50 (E): H 8.981 8.981 8.732 0.249 RESID 51 (A): N 119.673 119.673 122.688 -3.015 RESID 51 (A): HA 3.885 3.885 4.024 -0.139 RESID 51 (A): C 180.232 180.232 179.394 0.838 RESID 51 (A): CA 55.127 55.127 55.034 0.093 RESID 51 (A): CB 18.345 18.345 18.464 -0.119 RESID 51 (A): H 8.001 8.001 7.738 0.263 RESID 52 (Y): N 117.474 117.474 120.229 -2.755 RESID 52 (Y): HA 2.898 2.898 3.300 -0.402 RESID 52 (Y): C 178.563 178.563 177.287 1.276 RESID 52 (Y): CA 59.876 59.876 61.202 -1.326 RESID 52 (Y): CB 37.365 37.365 38.229 -0.864 RESID 52 (Y): H 7.218 7.218 7.984 -0.766 RESID 53 (L): N 121.106 121.106 117.711 3.395 RESID 53 (L): HA 3.221 3.221 3.677 -0.456 RESID 53 (L): C 179.706 179.706 179.231 0.475 RESID 53 (L): CA 57.334 57.334 57.379 -0.045 RESID 53 (L): CB 40.788 40.788 41.682 -0.894 RESID 53 (L): H 8.440 8.440 7.876 0.564 RESID 54 (R): N 116.303 116.303 120.118 -3.815 RESID 54 (R): HA 3.722 3.722 3.996 -0.274 RESID 54 (R): C 176.071 176.071 177.826 -1.755 RESID 54 (R): CA 58.463 58.463 58.643 -0.180 RESID 54 (R): CB 29.735 29.735 29.890 -0.155 RESID 54 (R): H 7.998 7.998 8.615 -0.617 RESID 55 (S): N 115.365 115.365 112.934 2.431 RESID 55 (S): HA 4.357 4.357 4.370 -0.013 RESID 55 (S): C 173.970 173.970 173.936 0.034 RESID 55 (S): CA 59.762 59.762 60.028 -0.266 RESID 55 (S): CB 63.886 63.886 63.327 0.559 RESID 55 (S): H 7.491 7.491 7.595 -0.104 RESID 56 (V): N 113.059 113.059 120.500 -7.441 RESID 56 (V): HA 5.090 5.090 4.561 0.529 RESID 56 (V): C 174.276 174.276 173.938 0.338 RESID 56 (V): CA 58.444 58.444 58.706 -0.262 RESID 56 (V): CB 31.559 31.559 32.705 -1.146 RESID 56 (V): H 6.729 6.729 7.008 -0.279 RESID 57 (P): HA 4.902 4.902 4.761 0.141 RESID 57 (P): C 177.563 177.563 177.329 0.234 RESID 57 (P): CA 64.541 64.541 64.519 0.022 RESID 57 (P): CB 31.768 31.768 31.657 0.111 RESID 58 (A): N 120.004 120.004 120.103 -0.099 RESID 58 (A): HA 4.327 4.327 4.279 0.048 RESID 58 (A): C 177.191 177.191 177.869 -0.678 RESID 58 (A): CA 52.795 52.795 53.581 -0.786 RESID 58 (A): CB 18.427 18.427 19.345 -0.918 RESID 58 (A): H 8.397 8.397 8.062 0.335 RESID 59 (V): N 116.635 116.635 113.139 3.496 RESID 59 (V): HA 4.032 4.032 4.436 -0.404 RESID 59 (V): C 174.238 174.238 175.025 -0.787 RESID 59 (V): CA 63.741 63.741 63.049 0.692 RESID 59 (V): CB 34.115 34.115 34.851 -0.736 RESID 59 (V): H 8.080 8.080 7.668 0.412 RESID 60 (V): N 117.153 117.153 119.206 -2.053 RESID 60 (V): HA 4.911 4.911 4.706 0.205 RESID 60 (V): C 172.258 172.258 173.795 -1.537 RESID 60 (V): CA 59.006 59.006 60.456 -1.450 RESID 60 (V): CB 35.461 35.461 36.186 -0.725 RESID 60 (V): H 7.791 7.791 8.183 -0.392 RESID 61 (R): N 129.658 129.658 122.038 7.620 RESID 61 (R): HA 4.727 4.727 4.954 -0.227 RESID 61 (R): C 174.437 174.437 173.705 0.732 RESID 61 (R): CA 54.117 54.117 55.042 -0.925 RESID 61 (R): CB 32.754 32.754 34.728 -1.974 RESID 61 (R): H 9.208 9.208 8.972 0.236 RESID 62 (I): N 125.775 125.775 118.023 7.752 RESID 62 (I): HA 4.917 4.917 5.377 -0.460 RESID 62 (I): C 175.842 175.842 174.686 1.156 RESID 62 (I): CA 59.545 59.545 59.728 -0.183 RESID 62 (I): CB 39.645 39.645 42.355 -2.709 RESID 62 (I): H 8.736 8.736 8.314 0.422 RESID 63 (E): N 127.114 127.114 122.968 4.146 RESID 63 (E): HA 4.677 4.677 4.742 -0.065 RESID 63 (E): C 174.409 174.409 175.299 -0.890 RESID 63 (E): CA 54.791 54.791 54.821 -0.030 RESID 63 (E): CB 33.078 33.078 31.716 1.362 RESID 63 (E): H 9.197 9.197 9.121 0.076 RESID 64 (A): N 127.913 127.913 129.763 -1.850 RESID 64 (A): HA 5.026 5.026 4.643 0.383 RESID 64 (A): C 177.717 177.717 177.152 0.565 RESID 64 (A): CA 51.070 51.070 51.780 -0.710 RESID 64 (A): CB 19.550 19.550 19.132 0.418 RESID 64 (A): H 8.779 8.779 8.605 0.174 RESID 65 (S): N 119.364 119.364 119.433 -0.069 RESID 65 (S): HA 4.665 4.665 4.555 0.110 RESID 65 (S): C 176.518 176.518 176.662 -0.144 RESID 65 (S): CA 57.096 57.096 56.890 0.206 RESID 65 (S): CB 65.234 65.234 64.147 1.087 RESID 65 (S): H 8.951 8.951 8.717 0.234 RESID 66 (R): N 123.143 123.143 125.973 -2.830 RESID 66 (R): HA 4.153 4.153 4.180 -0.027 RESID 66 (R): C 177.356 177.356 176.469 0.887 RESID 66 (R): CA 58.973 58.973 58.220 0.753 RESID 66 (R): CB 29.659 29.659 28.882 0.777 RESID 66 (R): H 9.075 9.075 8.941 0.134 RESID 67 (S): N 112.081 112.081 115.411 -3.330 RESID 67 (S): HA 4.416 4.416 4.372 0.044 RESID 67 (S): C 175.146 175.146 175.270 -0.124 RESID 67 (S): CA 58.413 58.413 58.314 0.099 RESID 67 (S): CB 63.477 63.477 63.549 -0.072 RESID 67 (S): H 8.083 8.083 7.732 0.351 RESID 68 (G): N 110.519 110.519 109.457 1.062 RESID 68 (G): C 174.116 174.116 173.517 0.599 RESID 68 (G): CA 45.114 45.114 45.259 -0.145 RESID 68 (G): H 7.974 7.974 7.832 0.142 RESID 69 (E): N 120.663 120.663 118.996 1.667 RESID 69 (E): HA 4.289 4.289 4.659 -0.369 RESID 69 (E): C 175.352 175.352 174.140 1.212 RESID 69 (E): CA 56.082 56.082 54.725 1.357 RESID 69 (E): CB 30.517 30.517 33.043 -2.526 RESID 69 (E): H 7.630 7.630 7.390 0.240 RESID 70 (I): N 125.775 125.775 121.841 3.934 RESID 70 (I): HA 4.367 4.367 4.916 -0.549 RESID 70 (I): C 174.613 174.613 173.585 1.028 RESID 70 (I): CA 60.876 60.876 59.370 1.506 RESID 70 (I): CB 37.465 37.465 41.309 -3.844 RESID 70 (I): H 8.753 8.753 8.405 0.348 RESID 71 (V): N 128.300 128.300 127.433 0.867 RESID 71 (V): HA 4.153 4.153 4.439 -0.286 RESID 71 (V): C 173.544 173.544 174.786 -1.242 RESID 71 (V): CA 61.736 61.736 59.966 1.770 RESID 71 (V): CB 33.763 33.763 32.987 0.776 RESID 71 (V): H 8.724 8.724 8.749 -0.025 RESID 72 (C): N 122.823 122.823 125.154 -2.331 RESID 72 (C): HA 4.948 4.948 5.014 -0.066 RESID 72 (C): C 173.200 173.200 173.797 -0.597 RESID 72 (C): CA 57.176 57.176 57.725 -0.549 RESID 72 (C): CB 29.712 29.712 29.954 -0.242 RESID 72 (C): H 8.200 8.200 8.742 -0.542 RESID 73 (Y): N 119.584 119.584 119.320 0.264 RESID 73 (Y): HA 5.013 5.013 4.778 0.235 RESID 73 (Y): C 175.779 175.779 174.960 0.819 RESID 73 (Y): CA 56.289 56.289 57.109 -0.820 RESID 73 (Y): CB 42.505 42.505 43.191 -0.686 RESID 73 (Y): H 9.265 9.265 9.301 -0.036 RESID 74 (A): N 122.844 122.844 122.141 0.703 RESID 74 (A): HA 4.423 4.423 4.644 -0.221 RESID 74 (A): C 177.907 177.907 175.685 2.222 RESID 74 (A): CA 52.151 52.151 51.375 0.776 RESID 74 (A): CB 18.915 18.915 20.922 -2.007 RESID 74 (A): H 9.145 9.145 8.971 0.174 RESID 75 (V): N 123.434 123.434 117.097 6.337 RESID 75 (V): HA 3.826 3.826 4.309 -0.483 RESID 75 (V): C 174.995 174.995 174.810 0.185 RESID 75 (V): CA 63.379 63.379 62.390 0.989 RESID 75 (V): CB 32.715 32.715 34.692 -1.977 RESID 75 (V): H 7.894 7.894 8.496 -0.602 N HA C CA CB H RESID 3 (E): 0.537 0.216 -1.039 -1.959 -0.845 -0.371 RESID 4 (A): 0.657 -0.242 1.095 0.642 0.581 0.340 RESID 5 (D): -2.038 -0.032 -0.162 -0.168 -0.354 -0.188 RESID 6 (L): 1.084 0.173 0.198 -0.345 -0.446 -0.510 RESID 7 (V): 4.315 0.307 0.617 -1.198 0.365 -0.144 RESID 8 (S): -5.230 -0.277 -0.374 -0.075 -1.609 -0.289 RESID 9 (K): -0.296 0.054 1.249 0.281 0.453 -0.559 RESID 10 (M): 0.889 0.292 -0.149 -2.011 -1.071 0.126 RESID 11 (L): -0.184 0.088 0.550 -0.948 0.370 0.621 RESID 12 (R): -1.196 -0.034 -0.444 1.235 0.176 -0.222 RESID 13 (A): -1.661 0.113 1.467 0.346 -0.686 -0.540 RESID 14 (V): 0.012 0.599 0.619 -1.346 0.568 0.221 RESID 15 (L): 1.732 0.029 0.947 0.839 0.401 0.391 RESID 16 (Q): 0.503 -0.082 -1.813 0.212 -0.083 0.389 RESID 17 (S): -6.000 0.056 -2.897 -2.038 -0.031 -0.597 RESID 18 (H): 1.202 0.048 -0.582 1.539 1.532 -0.638 RESID 19 (K): 2.957 0.051 0.059 0.857 0.071 1.146 RESID 20 (N): -0.341 0.428 -1.255 -1.092 -0.472 0.681 RESID 21 (G): 0.171 ----- -0.367 0.444 ----- -0.131 RESID 22 (I): 2.388 -0.323 0.190 -0.226 0.947 0.465 RESID 23 (V): 2.520 0.160 -0.085 0.259 -0.346 0.171 RESID 24 (L): 4.084 -0.280 -1.138 1.729 0.251 0.132 RESID 25 (P): ----- 0.080 -1.642 0.421 0.253 ----- RESID 26 (R): -4.082 0.389 -1.032 -3.322 1.048 0.061 RESID 27 (L): 1.446 -0.130 -0.607 0.806 0.942 -0.727 RESID 28 (Q): -0.624 0.666 -0.167 0.922 -0.724 1.358 RESID 29 (G): -2.966 ----- 1.099 -0.059 ----- 0.487 RESID 30 (E): -1.353 0.054 0.441 0.601 -0.291 -0.259 RESID 31 (Y): 1.120 0.026 1.230 0.621 0.968 0.296 RESID 32 (R): 3.807 0.416 1.287 -0.459 -0.123 0.675 RESID 33 (S): 0.432 -0.037 -0.742 0.878 -0.240 0.099 RESID 34 (L): -3.778 0.116 -0.009 -0.214 0.809 -0.347 RESID 35 (T): -3.162 0.064 0.232 -0.092 1.929 0.247 RESID 36 (G): 0.172 ----- -0.268 -0.003 ----- 0.597 RESID 37 (D): 2.876 0.033 -0.160 0.169 1.147 0.928 RESID 38 (W): -5.030 0.245 -0.113 -0.998 0.835 -0.127 RESID 39 (I): 1.297 0.003 1.676 0.093 1.033 1.505 RESID 40 (P): ----- -0.125 -1.814 0.171 -1.587 ----- RESID 41 (F): -1.362 -0.505 -0.882 -0.910 0.830 -0.276 RESID 42 (K): 3.724 0.679 3.163 0.442 0.059 0.157 RESID 43 (Q): 4.931 -0.111 0.288 0.650 -0.579 0.672 RESID 44 (L): -1.719 -0.006 -1.904 -0.491 -1.611 -0.673 RESID 45 (G): 0.814 ----- -0.544 0.392 ----- -0.203 RESID 46 (Y): -1.095 -0.010 -0.386 0.215 3.024 0.338 RESID 47 (P): ----- 0.018 0.904 -0.828 0.233 ----- RESID 48 (T): -1.546 -0.176 -1.407 -0.750 1.710 -0.759 RESID 49 (L): -0.497 -0.474 -0.482 -0.395 -0.401 -0.399 RESID 50 (E): -0.106 -0.473 -1.644 1.338 -0.054 0.249 RESID 51 (A): -3.015 -0.139 0.838 0.093 -0.119 0.263 RESID 52 (Y): -2.755 -0.402 1.276 -1.326 -0.864 -0.766 RESID 53 (L): 3.395 -0.456 0.475 -0.045 -0.894 0.564 RESID 54 (R): -3.815 -0.274 -1.755 -0.180 -0.155 -0.617 RESID 55 (S): 2.431 -0.013 0.034 -0.266 0.559 -0.104 RESID 56 (V): -7.441 0.529 0.338 -0.262 -1.146 -0.279 RESID 57 (P): ----- 0.141 0.234 0.022 0.111 ----- RESID 58 (A): -0.099 0.048 -0.678 -0.786 -0.918 0.335 RESID 59 (V): 3.496 -0.404 -0.787 0.692 -0.736 0.412 RESID 60 (V): -2.053 0.205 -1.537 -1.450 -0.725 -0.392 RESID 61 (R): 7.620 -0.227 0.732 -0.925 -1.974 0.236 RESID 62 (I): 7.752 -0.460 1.156 -0.183 -2.709 0.422 RESID 63 (E): 4.146 -0.065 -0.890 -0.030 1.362 0.076 RESID 64 (A): -1.850 0.383 0.565 -0.710 0.418 0.174 RESID 65 (S): -0.069 0.110 -0.144 0.206 1.087 0.234 RESID 66 (R): -2.830 -0.027 0.887 0.753 0.777 0.134 RESID 67 (S): -3.330 0.044 -0.124 0.099 -0.072 0.351 RESID 68 (G): 1.062 ----- 0.599 -0.145 ----- 0.142 RESID 69 (E): 1.667 -0.369 1.212 1.357 -2.526 0.240 RESID 70 (I): 3.934 -0.549 1.028 1.506 -3.844 0.348 RESID 71 (V): 0.867 -0.286 -1.242 1.770 0.776 -0.025 RESID 72 (C): -2.331 -0.066 -0.597 -0.549 -0.242 -0.542 RESID 73 (Y): 0.264 0.235 0.819 -0.820 -0.686 -0.036 RESID 74 (A): 0.703 -0.221 2.222 0.776 -2.007 0.174 RESID 75 (V): 6.337 -0.483 0.185 0.989 -1.977 -0.602 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 70 Average Difference: -0.232 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 79 Average Difference: -0.034 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 74 Average Difference: 0.027 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 74 Average Difference: 0.026 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 69 Average Difference: 0.117 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 70 Average Difference: -0.078 +/- 0.491 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.134 2.773 RESID 2 (L): HA 4.299 4.299 4.470 -0.171 RESID 2 (L): C 177.892 177.892 178.282 -0.390 RESID 2 (L): CA 55.749 55.749 54.364 1.385 RESID 2 (L): CB 42.001 42.001 42.471 -0.470 RESID 2 (L): H 8.636 8.636 8.390 0.246 RESID 3 (E): N 122.649 122.649 122.082 0.567 RESID 3 (E): HA 4.172 4.172 3.986 0.186 RESID 3 (E): C 177.481 177.481 178.558 -1.077 RESID 3 (E): CA 58.106 58.106 60.112 -2.006 RESID 3 (E): CB 28.874 28.874 29.741 -0.868 RESID 3 (E): H 8.594 8.594 8.988 -0.394 RESID 4 (A): N 121.929 121.929 121.288 0.641 RESID 4 (A): HA 3.944 3.944 4.202 -0.258 RESID 4 (A): C 180.419 180.419 179.358 1.061 RESID 4 (A): CA 55.686 55.686 55.078 0.608 RESID 4 (A): CB 18.587 18.587 18.020 0.567 RESID 4 (A): H 8.744 8.744 8.421 0.323 RESID 5 (D): N 117.514 117.514 119.565 -2.051 RESID 5 (D): HA 4.482 4.482 4.539 -0.057 RESID 5 (D): C 178.010 178.010 178.220 -0.210 RESID 5 (D): CA 56.603 56.603 56.776 -0.173 RESID 5 (D): CB 40.353 40.353 40.743 -0.390 RESID 5 (D): H 8.071 8.071 8.291 -0.220 RESID 6 (L): N 122.640 122.640 121.568 1.072 RESID 6 (L): HA 4.165 4.165 4.074 0.091 RESID 6 (L): C 178.699 178.699 178.514 0.185 RESID 6 (L): CA 57.986 57.986 58.443 -0.457 RESID 6 (L): CB 41.675 41.675 42.176 -0.501 RESID 6 (L): H 7.713 7.713 8.333 -0.620 RESID 7 (V): N 119.303 119.303 115.841 3.462 RESID 7 (V): HA 4.025 4.025 3.839 0.186 RESID 7 (V): C 178.570 178.570 177.884 0.686 RESID 7 (V): CA 65.683 65.683 66.823 -1.140 RESID 7 (V): CB 31.841 31.841 31.396 0.445 RESID 7 (V): H 8.115 8.115 8.257 -0.142 RESID 8 (S): N 113.146 113.146 118.451 -5.305 RESID 8 (S): HA 4.042 4.042 4.238 -0.196 RESID 8 (S): C 176.364 176.364 176.756 -0.392 RESID 8 (S): CA 62.600 62.600 63.031 -0.431 RESID 8 (S): CB 61.596 61.596 63.050 -1.454 RESID 8 (S): H 7.796 7.796 8.043 -0.247 RESID 9 (K): N 121.690 121.690 121.817 -0.127 RESID 9 (K): HA 4.044 4.044 4.005 0.039 RESID 9 (K): C 180.048 180.048 178.840 1.208 RESID 9 (K): CA 60.002 60.002 59.682 0.320 RESID 9 (K): CB 32.839 32.839 32.408 0.431 RESID 9 (K): H 7.754 7.754 8.328 -0.574 RESID 10 (M): N 119.794 119.794 118.927 0.867 RESID 10 (M): HA 4.420 4.420 4.136 0.284 RESID 10 (M): C 178.151 178.151 178.306 -0.155 RESID 10 (M): CA 57.095 57.095 59.141 -2.046 RESID 10 (M): CB 31.599 31.599 32.669 -1.070 RESID 10 (M): H 8.451 8.451 8.403 0.048 RESID 11 (L): N 122.035 122.035 122.144 -0.109 RESID 11 (L): HA 4.207 4.207 4.131 0.076 RESID 11 (L): C 178.526 178.526 177.981 0.545 RESID 11 (L): CA 58.178 58.178 59.119 -0.941 RESID 11 (L): CB 42.148 42.148 41.770 0.378 RESID 11 (L): H 9.301 9.301 8.691 0.610 RESID 12 (R): N 118.150 118.150 119.372 -1.222 RESID 12 (R): HA 3.839 3.839 3.870 -0.031 RESID 12 (R): C 177.951 177.951 178.373 -0.422 RESID 12 (R): CA 60.500 60.500 59.311 1.189 RESID 12 (R): CB 29.966 29.966 29.796 0.171 RESID 12 (R): H 8.248 8.248 8.471 -0.223 RESID 13 (A): N 120.291 120.291 121.342 -1.051 RESID 13 (A): HA 4.150 4.150 4.115 0.035 RESID 13 (A): C 181.072 181.072 180.002 1.070 RESID 13 (A): CA 55.371 55.371 54.964 0.407 RESID 13 (A): CB 17.845 17.845 18.136 -0.291 RESID 13 (A): H 7.587 7.587 8.168 -0.581 RESID 14 (V): N 119.183 119.183 119.703 -0.520 RESID 14 (V): HA 3.858 3.858 3.362 0.496 RESID 14 (V): C 178.531 178.531 177.873 0.658 RESID 14 (V): CA 65.552 65.552 67.429 -1.877 RESID 14 (V): CB 32.190 32.190 31.516 0.674 RESID 14 (V): H 8.324 8.324 8.100 0.224 RESID 15 (L): N 120.498 120.498 119.077 1.421 RESID 15 (L): HA 3.985 3.985 3.928 0.057 RESID 15 (L): C 179.935 179.935 179.155 0.780 RESID 15 (L): CA 58.474 58.474 57.748 0.726 RESID 15 (L): CB 41.885 41.885 41.373 0.512 RESID 15 (L): H 8.388 8.388 8.052 0.336 RESID 16 (Q): N 117.835 117.835 117.100 0.735 RESID 16 (Q): HA 3.981 3.981 4.101 -0.120 RESID 16 (Q): C 177.304 177.304 178.688 -1.384 RESID 16 (Q): CA 58.668 58.668 58.084 0.584 RESID 16 (Q): CB 28.274 28.274 28.474 -0.200 RESID 16 (Q): H 8.689 8.689 8.479 0.210 RESID 17 (S): N 111.043 111.043 115.113 -4.070 RESID 17 (S): HA 4.386 4.386 4.371 0.015 RESID 17 (S): C 173.630 173.630 175.955 -2.325 RESID 17 (S): CA 59.252 59.252 61.092 -1.840 RESID 17 (S): CB 63.600 63.600 63.660 -0.060 RESID 17 (S): H 7.461 7.461 7.982 -0.521 RESID 18 (H): N 121.324 121.324 119.852 1.472 RESID 18 (H): HA 4.824 4.824 4.847 -0.023 RESID 18 (H): C 174.835 174.835 175.154 -0.319 RESID 18 (H): CA 54.386 54.386 52.686 1.700 RESID 18 (H): CB 28.657 28.657 27.743 0.914 RESID 18 (H): H 7.692 7.692 8.093 -0.401 RESID 19 (K): N 123.925 123.925 121.021 2.904 RESID 19 (K): HA 4.161 4.161 4.131 0.030 RESID 19 (K): C 177.562 177.562 177.563 -0.001 RESID 19 (K): CA 59.316 59.316 58.495 0.821 RESID 19 (K): CB 32.202 32.202 31.927 0.275 RESID 19 (K): H 8.809 8.809 7.723 1.086 RESID 20 (N): N 115.473 115.473 116.882 -1.409 RESID 20 (N): HA 5.073 5.073 4.680 0.393 RESID 20 (N): C 174.783 174.783 175.662 -0.879 RESID 20 (N): CA 52.835 52.835 53.690 -0.855 RESID 20 (N): CB 38.540 38.540 39.004 -0.464 RESID 20 (N): H 8.784 8.784 8.262 0.522 RESID 21 (G): N 107.402 107.402 107.506 -0.104 RESID 21 (G): C 172.572 172.572 172.997 -0.425 RESID 21 (G): CA 44.739 44.739 44.426 0.313 RESID 21 (G): H 7.743 7.743 7.909 -0.166 RESID 22 (I): N 117.796 117.796 115.890 1.906 RESID 22 (I): HA 4.272 4.272 4.658 -0.386 RESID 22 (I): C 175.452 175.452 175.197 0.255 RESID 22 (I): CA 59.468 59.468 59.198 0.270 RESID 22 (I): CB 41.833 41.833 40.700 1.133 RESID 22 (I): H 8.509 8.509 7.945 0.564 RESID 23 (V): N 124.597 124.597 122.334 2.263 RESID 23 (V): HA 4.585 4.585 4.577 0.008 RESID 23 (V): C 177.566 177.566 177.619 -0.053 RESID 23 (V): CA 62.227 62.227 62.042 0.185 RESID 23 (V): CB 31.945 31.945 31.965 -0.020 RESID 23 (V): H 8.524 8.524 8.435 0.089 RESID 24 (L): N 124.858 124.858 121.994 2.864 RESID 24 (L): HA 4.011 4.011 4.387 -0.376 RESID 24 (L): C 175.569 175.569 176.555 -0.986 RESID 24 (L): CA 60.394 60.394 59.009 1.385 RESID 24 (L): CB 39.402 39.402 38.836 0.566 RESID 24 (L): H 8.816 8.816 8.335 0.481 RESID 25 (P): HA 4.401 4.401 4.268 0.133 RESID 25 (P): C 177.600 177.600 179.192 -1.592 RESID 25 (P): CA 65.549 65.549 65.764 -0.215 RESID 25 (P): CB 31.458 31.458 30.867 0.591 RESID 26 (R): N 115.136 115.136 119.255 -4.119 RESID 26 (R): HA 4.511 4.511 4.113 0.398 RESID 26 (R): C 177.152 177.152 178.187 -1.035 RESID 26 (R): CA 55.853 55.853 59.207 -3.354 RESID 26 (R): CB 30.981 30.981 29.956 1.024 RESID 26 (R): H 7.869 7.869 7.757 0.112 RESID 27 (L): N 122.984 122.984 121.886 1.098 RESID 27 (L): HA 3.842 3.842 3.968 -0.126 RESID 27 (L): C 177.872 177.872 178.455 -0.583 RESID 27 (L): CA 59.458 59.458 58.585 0.873 RESID 27 (L): CB 42.326 42.326 41.279 1.047 RESID 27 (L): H 7.870 7.870 8.646 -0.776 RESID 28 (Q): N 117.382 117.382 117.687 -0.305 RESID 28 (Q): HA 4.689 4.689 4.019 0.670 RESID 28 (Q): C 178.888 178.888 179.092 -0.204 RESID 28 (Q): CA 60.243 60.243 59.693 0.550 RESID 28 (Q): CB 27.811 27.811 28.383 -0.572 RESID 28 (Q): H 9.217 9.217 7.943 1.274 RESID 29 (G): N 105.066 105.066 107.663 -2.597 RESID 29 (G): C 177.579 177.579 176.566 1.013 RESID 29 (G): CA 47.254 47.254 47.275 -0.021 RESID 29 (G): H 8.680 8.680 8.244 0.436 RESID 30 (E): N 121.593 121.593 123.082 -1.489 RESID 30 (E): HA 4.274 4.274 4.212 0.062 RESID 30 (E): C 179.316 179.316 178.892 0.424 RESID 30 (E): CA 59.068 59.068 58.492 0.576 RESID 30 (E): CB 29.077 29.077 29.380 -0.303 RESID 30 (E): H 8.063 8.063 8.267 -0.204 RESID 31 (Y): N 123.143 123.143 121.974 1.169 RESID 31 (Y): HA 4.083 4.083 4.052 0.031 RESID 31 (Y): C 178.379 178.379 177.207 1.172 RESID 31 (Y): CA 62.406 62.406 61.764 0.642 RESID 31 (Y): CB 39.405 39.405 38.414 0.991 RESID 31 (Y): H 9.063 9.063 8.851 0.212 RESID 32 (R): N 123.458 123.458 119.732 3.726 RESID 32 (R): HA 4.281 4.281 3.911 0.370 RESID 32 (R): C 180.186 180.186 178.943 1.243 RESID 32 (R): CA 58.908 58.908 59.126 -0.218 RESID 32 (R): CB 29.708 29.708 29.957 -0.249 RESID 32 (R): H 9.321 9.321 8.552 0.769 RESID 33 (S): N 116.071 116.071 115.766 0.305 RESID 33 (S): HA 4.048 4.048 4.072 -0.024 RESID 33 (S): C 175.063 175.063 175.726 -0.663 RESID 33 (S): CA 61.856 61.856 61.041 0.815 RESID 33 (S): CB 62.779 62.779 63.011 -0.232 RESID 33 (S): H 8.078 8.078 7.978 0.100 RESID 34 (L): N 118.571 118.571 122.190 -3.619 RESID 34 (L): HA 4.342 4.342 4.196 0.146 RESID 34 (L): C 178.400 178.400 178.265 0.135 RESID 34 (L): CA 57.073 57.073 57.067 0.006 RESID 34 (L): CB 43.132 43.132 42.458 0.674 RESID 34 (L): H 7.167 7.167 7.499 -0.332 RESID 35 (T): N 106.425 106.425 108.497 -2.072 RESID 35 (T): HA 4.163 4.163 4.098 0.065 RESID 35 (T): C 176.259 176.259 175.910 0.349 RESID 35 (T): CA 62.637 62.637 62.444 0.193 RESID 35 (T): CB 71.659 71.659 69.653 2.006 RESID 35 (T): H 8.168 8.168 7.879 0.289 RESID 36 (G): N 112.162 112.162 111.435 0.727 RESID 36 (G): C 172.464 172.464 172.879 -0.415 RESID 36 (G): CA 45.225 45.225 45.159 0.066 RESID 36 (G): H 8.759 8.759 8.080 0.679 RESID 37 (D): N 121.106 121.106 118.568 2.538 RESID 37 (D): HA 4.733 4.733 4.817 -0.085 RESID 37 (D): C 173.861 173.861 174.269 -0.408 RESID 37 (D): CA 52.159 52.159 52.061 0.098 RESID 37 (D): CB 44.573 44.573 43.761 0.812 RESID 37 (D): H 8.414 8.414 7.522 0.892 RESID 38 (W): N 115.206 115.206 119.099 -3.893 RESID 38 (W): HA 5.107 5.107 5.026 0.081 RESID 38 (W): C 177.125 177.125 177.752 -0.627 RESID 38 (W): CA 54.889 54.889 56.318 -1.429 RESID 38 (W): CB 31.592 31.592 31.088 0.504 RESID 38 (W): H 8.016 8.016 8.402 -0.386 RESID 39 (I): N 123.723 123.723 123.092 0.631 RESID 39 (I): HA 3.512 3.512 3.590 -0.078 RESID 39 (I): C 177.199 177.199 175.736 1.463 RESID 39 (I): CA 60.467 60.467 60.400 0.067 RESID 39 (I): CB 38.133 38.133 36.739 1.394 RESID 39 (I): H 10.079 10.079 9.320 0.759 RESID 40 (P): HA 4.600 4.600 4.918 -0.318 RESID 40 (P): C 174.997 174.997 177.375 -2.378 RESID 40 (P): CA 62.511 62.511 62.370 0.141 RESID 40 (P): CB 27.857 27.857 29.802 -1.945 RESID 41 (F): N 118.808 118.808 119.622 -0.814 RESID 41 (F): HA 3.737 3.737 4.191 -0.454 RESID 41 (F): C 175.891 175.891 176.955 -1.064 RESID 41 (F): CA 60.911 60.911 62.320 -1.409 RESID 41 (F): CB 38.412 38.412 37.457 0.955 RESID 41 (F): H 7.647 7.647 7.807 -0.160 RESID 42 (K): N 123.543 123.543 118.674 4.869 RESID 42 (K): HA 4.763 4.763 4.221 0.542 RESID 42 (K): C 181.828 181.828 178.816 3.012 RESID 42 (K): CA 58.959 58.959 57.302 1.657 RESID 42 (K): CB 31.599 31.599 31.230 0.369 RESID 42 (K): H 7.387 7.387 7.227 0.160 RESID 43 (Q): N 123.171 123.171 118.611 4.560 RESID 43 (Q): HA 3.896 3.896 4.036 -0.140 RESID 43 (Q): C 178.167 178.167 177.764 0.403 RESID 43 (Q): CA 59.066 59.066 58.477 0.589 RESID 43 (Q): CB 27.702 27.702 28.432 -0.730 RESID 43 (Q): H 8.567 8.567 7.262 1.305 RESID 44 (L): N 116.472 116.472 118.453 -1.981 RESID 44 (L): HA 4.255 4.255 4.187 0.068 RESID 44 (L): C 176.103 176.103 178.098 -1.995 RESID 44 (L): CA 55.308 55.308 56.206 -0.898 RESID 44 (L): CB 41.374 41.374 42.846 -1.472 RESID 44 (L): H 7.544 7.544 8.350 -0.806 RESID 45 (G): N 104.932 104.932 103.799 1.133 RESID 45 (G): C 173.844 173.844 174.415 -0.571 RESID 45 (G): CA 44.826 44.826 44.408 0.418 RESID 45 (G): H 7.741 7.741 7.877 -0.136 RESID 46 (Y): N 119.946 119.946 120.974 -1.028 RESID 46 (Y): HA 4.839 4.839 4.859 -0.020 RESID 46 (Y): C 174.575 174.575 174.925 -0.350 RESID 46 (Y): CA 56.349 56.349 56.136 0.213 RESID 46 (Y): CB 41.464 41.464 38.441 3.022 RESID 46 (Y): H 8.332 8.332 7.997 0.335 RESID 47 (P): HA 4.556 4.556 4.470 0.086 RESID 47 (P): C 177.125 177.125 176.818 0.307 RESID 47 (P): CA 64.115 64.115 64.814 -0.699 RESID 47 (P): CB 32.152 32.152 32.039 0.113 RESID 48 (T): N 105.643 105.643 106.454 -0.811 RESID 48 (T): HA 4.129 4.129 4.425 -0.296 RESID 48 (T): C 173.270 173.270 174.717 -1.447 RESID 48 (T): CA 58.738 58.738 59.589 -0.851 RESID 48 (T): CB 73.254 73.254 72.558 0.696 RESID 48 (T): H 6.939 6.939 7.651 -0.712 RESID 49 (L): N 121.743 121.743 122.864 -1.121 RESID 49 (L): HA 3.325 3.325 3.766 -0.441 RESID 49 (L): C 178.195 178.195 178.781 -0.586 RESID 49 (L): CA 57.551 57.551 57.590 -0.040 RESID 49 (L): CB 40.517 40.517 40.253 0.264 RESID 49 (L): H 7.849 7.849 8.189 -0.340 RESID 50 (E): N 118.706 118.706 118.736 -0.030 RESID 50 (E): HA 3.411 3.411 3.884 -0.473 RESID 50 (E): C 176.853 176.853 178.520 -1.667 RESID 50 (E): CA 60.720 60.720 59.400 1.320 RESID 50 (E): CB 28.696 28.696 28.736 -0.041 RESID 50 (E): H 8.981 8.981 8.736 0.245 RESID 51 (A): N 119.673 119.673 122.671 -2.998 RESID 51 (A): HA 3.885 3.885 4.028 -0.143 RESID 51 (A): C 180.232 180.232 179.404 0.828 RESID 51 (A): CA 55.127 55.127 55.041 0.086 RESID 51 (A): CB 18.345 18.345 18.478 -0.133 RESID 51 (A): H 8.001 8.001 7.704 0.297 RESID 52 (Y): N 117.474 117.474 120.265 -2.791 RESID 52 (Y): HA 2.898 2.898 3.301 -0.403 RESID 52 (Y): C 178.563 178.563 177.307 1.256 RESID 52 (Y): CA 59.876 59.876 61.215 -1.339 RESID 52 (Y): CB 37.365 37.365 38.246 -0.881 RESID 52 (Y): H 7.218 7.218 7.982 -0.764 RESID 53 (L): N 121.106 121.106 117.745 3.361 RESID 53 (L): HA 3.221 3.221 3.700 -0.479 RESID 53 (L): C 179.706 179.706 179.290 0.416 RESID 53 (L): CA 57.334 57.334 57.479 -0.145 RESID 53 (L): CB 40.788 40.788 41.670 -0.882 RESID 53 (L): H 8.440 8.440 8.110 0.330 RESID 54 (R): N 116.303 116.303 120.051 -3.748 RESID 54 (R): HA 3.722 3.722 4.011 -0.289 RESID 54 (R): C 176.071 176.071 177.810 -1.739 RESID 54 (R): CA 58.463 58.463 58.640 -0.177 RESID 54 (R): CB 29.735 29.735 29.926 -0.191 RESID 54 (R): H 7.998 7.998 8.618 -0.620 RESID 55 (S): N 115.365 115.365 113.018 2.347 RESID 55 (S): HA 4.357 4.357 4.379 -0.022 RESID 55 (S): C 173.970 173.970 173.875 0.095 RESID 55 (S): CA 59.762 59.762 60.017 -0.255 RESID 55 (S): CB 63.886 63.886 63.330 0.556 RESID 55 (S): H 7.491 7.491 7.618 -0.127 RESID 56 (V): N 113.059 113.059 120.498 -7.439 RESID 56 (V): HA 5.090 5.090 4.562 0.528 RESID 56 (V): C 174.276 174.276 173.931 0.345 RESID 56 (V): CA 58.444 58.444 58.700 -0.256 RESID 56 (V): CB 31.559 31.559 32.661 -1.102 RESID 56 (V): H 6.729 6.729 6.993 -0.264 RESID 57 (P): HA 4.902 4.902 4.769 0.133 RESID 57 (P): C 177.563 177.563 177.321 0.242 RESID 57 (P): CA 64.541 64.541 64.518 0.023 RESID 57 (P): CB 31.768 31.768 31.662 0.106 RESID 58 (A): N 120.004 120.004 119.926 0.078 RESID 58 (A): HA 4.327 4.327 4.295 0.032 RESID 58 (A): C 177.191 177.191 177.868 -0.677 RESID 58 (A): CA 52.795 52.795 53.285 -0.490 RESID 58 (A): CB 18.427 18.427 19.427 -1.000 RESID 58 (A): H 8.397 8.397 8.219 0.178 RESID 59 (V): N 116.635 116.635 113.382 3.253 RESID 59 (V): HA 4.032 4.032 4.290 -0.258 RESID 59 (V): C 174.238 174.238 174.885 -0.647 RESID 59 (V): CA 63.741 63.741 62.758 0.983 RESID 59 (V): CB 34.115 34.115 34.852 -0.737 RESID 59 (V): H 8.080 8.080 7.653 0.427 RESID 60 (V): N 117.153 117.153 118.409 -1.256 RESID 60 (V): HA 4.911 4.911 4.622 0.289 RESID 60 (V): C 172.258 172.258 173.663 -1.405 RESID 60 (V): CA 59.006 59.006 60.838 -1.832 RESID 60 (V): CB 35.461 35.461 36.538 -1.077 RESID 60 (V): H 7.791 7.791 8.090 -0.299 RESID 61 (R): N 129.658 129.658 121.416 8.242 RESID 61 (R): HA 4.727 4.727 4.709 0.018 RESID 61 (R): C 174.437 174.437 173.596 0.841 RESID 61 (R): CA 54.117 54.117 55.424 -1.307 RESID 61 (R): CB 32.754 32.754 34.350 -1.596 RESID 61 (R): H 9.208 9.208 9.009 0.199 RESID 62 (I): N 125.775 125.775 118.226 7.549 RESID 62 (I): HA 4.917 4.917 5.352 -0.435 RESID 62 (I): C 175.842 175.842 174.508 1.334 RESID 62 (I): CA 59.545 59.545 59.784 -0.239 RESID 62 (I): CB 39.645 39.645 42.358 -2.713 RESID 62 (I): H 8.736 8.736 8.318 0.418 RESID 63 (E): N 127.114 127.114 123.145 3.969 RESID 63 (E): HA 4.677 4.677 4.729 -0.052 RESID 63 (E): C 174.409 174.409 175.378 -0.969 RESID 63 (E): CA 54.791 54.791 55.254 -0.463 RESID 63 (E): CB 33.078 33.078 32.506 0.572 RESID 63 (E): H 9.197 9.197 9.078 0.119 RESID 64 (A): N 127.913 127.913 129.973 -2.060 RESID 64 (A): HA 5.026 5.026 4.632 0.394 RESID 64 (A): C 177.717 177.717 177.166 0.551 RESID 64 (A): CA 51.070 51.070 51.791 -0.722 RESID 64 (A): CB 19.550 19.550 18.938 0.612 RESID 64 (A): H 8.779 8.779 8.649 0.130 RESID 65 (S): N 119.364 119.364 120.000 -0.636 RESID 65 (S): HA 4.665 4.665 4.486 0.179 RESID 65 (S): C 176.518 176.518 176.761 -0.243 RESID 65 (S): CA 57.096 57.096 56.918 0.178 RESID 65 (S): CB 65.234 65.234 64.300 0.934 RESID 65 (S): H 8.951 8.951 8.555 0.396 RESID 66 (R): N 123.143 123.143 125.917 -2.774 RESID 66 (R): HA 4.153 4.153 4.203 -0.050 RESID 66 (R): C 177.356 177.356 176.611 0.745 RESID 66 (R): CA 58.973 58.973 57.682 1.291 RESID 66 (R): CB 29.659 29.659 29.633 0.026 RESID 66 (R): H 9.075 9.075 8.914 0.161 RESID 67 (S): N 112.081 112.081 115.248 -3.167 RESID 67 (S): HA 4.416 4.416 4.436 -0.020 RESID 67 (S): C 175.146 175.146 175.494 -0.348 RESID 67 (S): CA 58.413 58.413 58.405 0.008 RESID 67 (S): CB 63.477 63.477 63.674 -0.197 RESID 67 (S): H 8.083 8.083 7.833 0.250 RESID 68 (G): N 110.519 110.519 108.955 1.564 RESID 68 (G): C 174.116 174.116 174.337 -0.221 RESID 68 (G): CA 45.114 45.114 45.176 -0.062 RESID 68 (G): H 7.974 7.974 7.848 0.126 RESID 69 (E): N 120.663 120.663 121.295 -0.632 RESID 69 (E): HA 4.289 4.289 4.482 -0.193 RESID 69 (E): C 175.352 175.352 175.424 -0.072 RESID 69 (E): CA 56.082 56.082 55.827 0.255 RESID 69 (E): CB 30.517 30.517 30.846 -0.329 RESID 69 (E): H 7.630 7.630 8.116 -0.486 RESID 70 (I): N 125.775 125.775 121.143 4.632 RESID 70 (I): HA 4.367 4.367 4.906 -0.539 RESID 70 (I): C 174.613 174.613 173.908 0.705 RESID 70 (I): CA 60.876 60.876 59.373 1.503 RESID 70 (I): CB 37.465 37.465 41.182 -3.717 RESID 70 (I): H 8.753 8.753 8.301 0.452 RESID 71 (V): N 128.300 128.300 128.015 0.285 RESID 71 (V): HA 4.153 4.153 4.383 -0.230 RESID 71 (V): C 173.544 173.544 175.071 -1.527 RESID 71 (V): CA 61.736 61.736 60.723 1.013 RESID 71 (V): CB 33.763 33.763 33.759 0.004 RESID 71 (V): H 8.724 8.724 8.749 -0.025 RESID 72 (C): N 122.823 122.823 125.307 -2.484 RESID 72 (C): HA 4.948 4.948 5.010 -0.062 RESID 72 (C): C 173.200 173.200 174.241 -1.041 RESID 72 (C): CA 57.176 57.176 56.962 0.214 RESID 72 (C): CB 29.712 29.712 28.182 1.530 RESID 72 (C): H 8.200 8.200 8.778 -0.578 RESID 73 (Y): N 119.584 119.584 119.062 0.522 RESID 73 (Y): HA 5.013 5.013 4.736 0.277 RESID 73 (Y): C 175.779 175.779 174.766 1.013 RESID 73 (Y): CA 56.289 56.289 57.086 -0.797 RESID 73 (Y): CB 42.505 42.505 42.913 -0.408 RESID 73 (Y): H 9.265 9.265 9.275 -0.010 RESID 74 (A): N 122.844 122.844 121.841 1.003 RESID 74 (A): HA 4.423 4.423 4.649 -0.226 RESID 74 (A): C 177.907 177.907 175.593 2.314 RESID 74 (A): CA 52.151 52.151 51.211 0.940 RESID 74 (A): CB 18.915 18.915 21.086 -2.171 RESID 74 (A): H 9.145 9.145 8.863 0.282 RESID 75 (V): N 123.434 123.434 116.855 6.579 RESID 75 (V): HA 3.826 3.826 4.294 -0.468 RESID 75 (V): C 174.995 174.995 174.782 0.213 RESID 75 (V): CA 63.379 63.379 62.348 1.031 RESID 75 (V): CB 32.715 32.715 34.660 -1.945 RESID 75 (V): H 7.894 7.894 8.446 -0.552 N HA C CA CB H RESID 3 (E): 0.567 0.186 -1.077 -2.006 -0.868 -0.394 RESID 4 (A): 0.641 -0.258 1.061 0.608 0.567 0.323 RESID 5 (D): -2.051 -0.057 -0.210 -0.173 -0.390 -0.220 RESID 6 (L): 1.072 0.091 0.185 -0.457 -0.501 -0.620 RESID 7 (V): 3.462 0.186 0.686 -1.140 0.445 -0.142 RESID 8 (S): -5.305 -0.196 -0.392 -0.431 -1.454 -0.247 RESID 9 (K): -0.127 0.039 1.208 0.320 0.431 -0.574 RESID 10 (M): 0.867 0.284 -0.155 -2.046 -1.070 0.048 RESID 11 (L): -0.109 0.076 0.545 -0.941 0.378 0.610 RESID 12 (R): -1.222 -0.031 -0.422 1.189 0.171 -0.223 RESID 13 (A): -1.051 0.035 1.070 0.407 -0.291 -0.581 RESID 14 (V): -0.520 0.496 0.658 -1.877 0.674 0.224 RESID 15 (L): 1.421 0.057 0.780 0.726 0.512 0.336 RESID 16 (Q): 0.735 -0.120 -1.384 0.584 -0.200 0.210 RESID 17 (S): -4.070 0.015 -2.325 -1.840 -0.060 -0.521 RESID 18 (H): 1.472 -0.023 -0.319 1.700 0.914 -0.401 RESID 19 (K): 2.904 0.030 -0.001 0.821 0.275 1.086 RESID 20 (N): -1.409 0.393 -0.879 -0.855 -0.464 0.522 RESID 21 (G): -0.104 ----- -0.425 0.313 ----- -0.166 RESID 22 (I): 1.906 -0.386 0.255 0.270 1.133 0.564 RESID 23 (V): 2.263 0.008 -0.053 0.185 -0.020 0.089 RESID 24 (L): 2.864 -0.376 -0.986 1.385 0.566 0.481 RESID 25 (P): ----- 0.133 -1.592 -0.215 0.591 ----- RESID 26 (R): -4.119 0.398 -1.035 -3.354 1.024 0.112 RESID 27 (L): 1.098 -0.126 -0.583 0.873 1.047 -0.776 RESID 28 (Q): -0.305 0.670 -0.204 0.550 -0.572 1.274 RESID 29 (G): -2.597 ----- 1.013 -0.021 ----- 0.436 RESID 30 (E): -1.489 0.062 0.424 0.576 -0.303 -0.204 RESID 31 (Y): 1.169 0.031 1.172 0.642 0.991 0.212 RESID 32 (R): 3.726 0.370 1.243 -0.218 -0.249 0.769 RESID 33 (S): 0.305 -0.024 -0.663 0.815 -0.232 0.100 RESID 34 (L): -3.619 0.146 0.135 0.006 0.674 -0.332 RESID 35 (T): -2.072 0.065 0.349 0.193 2.006 0.289 RESID 36 (G): 0.727 ----- -0.415 0.066 ----- 0.679 RESID 37 (D): 2.538 -0.085 -0.408 0.098 0.812 0.892 RESID 38 (W): -3.893 0.081 -0.627 -1.429 0.504 -0.386 RESID 39 (I): 0.631 -0.078 1.463 0.067 1.394 0.759 RESID 40 (P): ----- -0.318 -2.378 0.141 -1.945 ----- RESID 41 (F): -0.814 -0.454 -1.064 -1.409 0.955 -0.160 RESID 42 (K): 4.869 0.542 3.012 1.657 0.369 0.160 RESID 43 (Q): 4.560 -0.140 0.403 0.589 -0.730 1.305 RESID 44 (L): -1.981 0.068 -1.995 -0.898 -1.472 -0.806 RESID 45 (G): 1.133 ----- -0.571 0.418 ----- -0.136 RESID 46 (Y): -1.028 -0.020 -0.350 0.213 3.022 0.335 RESID 47 (P): ----- 0.086 0.307 -0.699 0.113 ----- RESID 48 (T): -0.811 -0.296 -1.447 -0.851 0.696 -0.712 RESID 49 (L): -1.121 -0.441 -0.586 -0.040 0.264 -0.340 RESID 50 (E): -0.030 -0.473 -1.667 1.320 -0.041 0.245 RESID 51 (A): -2.998 -0.143 0.828 0.086 -0.133 0.297 RESID 52 (Y): -2.791 -0.403 1.256 -1.339 -0.881 -0.764 RESID 53 (L): 3.361 -0.479 0.416 -0.145 -0.882 0.330 RESID 54 (R): -3.748 -0.289 -1.739 -0.177 -0.191 -0.620 RESID 55 (S): 2.347 -0.022 0.095 -0.255 0.556 -0.127 RESID 56 (V): -7.439 0.528 0.345 -0.256 -1.102 -0.264 RESID 57 (P): ----- 0.133 0.242 0.023 0.106 ----- RESID 58 (A): 0.078 0.032 -0.677 -0.490 -1.000 0.178 RESID 59 (V): 3.253 -0.258 -0.647 0.983 -0.737 0.427 RESID 60 (V): -1.256 0.289 -1.405 -1.832 -1.077 -0.299 RESID 61 (R): 8.242 0.018 0.841 -1.307 -1.596 0.199 RESID 62 (I): 7.549 -0.435 1.334 -0.239 -2.713 0.418 RESID 63 (E): 3.969 -0.052 -0.969 -0.463 0.572 0.119 RESID 64 (A): -2.060 0.394 0.551 -0.722 0.612 0.130 RESID 65 (S): -0.636 0.179 -0.243 0.178 0.934 0.396 RESID 66 (R): -2.774 -0.050 0.745 1.291 0.026 0.161 RESID 67 (S): -3.167 -0.020 -0.348 0.008 -0.197 0.250 RESID 68 (G): 1.564 ----- -0.221 -0.062 ----- 0.126 RESID 69 (E): -0.632 -0.193 -0.072 0.255 -0.329 -0.486 RESID 70 (I): 4.632 -0.539 0.705 1.503 -3.717 0.452 RESID 71 (V): 0.285 -0.230 -1.527 1.013 0.004 -0.025 RESID 72 (C): -2.484 -0.062 -1.041 0.214 1.530 -0.578 RESID 73 (Y): 0.522 0.277 1.013 -0.797 -0.408 -0.010 RESID 74 (A): 1.003 -0.226 2.314 0.940 -2.171 0.282 RESID 75 (V): 6.579 -0.468 0.213 1.031 -1.945 -0.552 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 70 Average Difference: -0.246 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 79 Average Difference: -0.021 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 74 Average Difference: 0.090 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 74 Average Difference: 0.045 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 69 Average Difference: 0.080 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 70 Average Difference: -0.063 +/- 0.482 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.304 2.603 RESID 2 (L): HA 4.299 4.299 4.418 -0.119 RESID 2 (L): C 177.892 177.892 177.866 0.026 RESID 2 (L): CA 55.749 55.749 54.578 1.171 RESID 2 (L): CB 42.001 42.001 42.559 -0.558 RESID 2 (L): H 8.636 8.636 8.381 0.255 RESID 3 (E): N 122.649 122.649 122.152 0.497 RESID 3 (E): HA 4.172 4.172 3.961 0.211 RESID 3 (E): C 177.481 177.481 178.519 -1.038 RESID 3 (E): CA 58.106 58.106 60.046 -1.940 RESID 3 (E): CB 28.874 28.874 29.720 -0.846 RESID 3 (E): H 8.594 8.594 8.959 -0.365 RESID 4 (A): N 121.929 121.929 121.262 0.667 RESID 4 (A): HA 3.944 3.944 4.182 -0.238 RESID 4 (A): C 180.419 180.419 179.309 1.110 RESID 4 (A): CA 55.686 55.686 55.016 0.670 RESID 4 (A): CB 18.587 18.587 17.987 0.600 RESID 4 (A): H 8.744 8.744 8.407 0.337 RESID 5 (D): N 117.514 117.514 119.599 -2.085 RESID 5 (D): HA 4.482 4.482 4.502 -0.020 RESID 5 (D): C 178.010 178.010 178.164 -0.154 RESID 5 (D): CA 56.603 56.603 56.855 -0.252 RESID 5 (D): CB 40.353 40.353 40.699 -0.346 RESID 5 (D): H 8.071 8.071 8.262 -0.191 RESID 6 (L): N 122.640 122.640 121.369 1.271 RESID 6 (L): HA 4.165 4.165 3.995 0.170 RESID 6 (L): C 178.699 178.699 178.489 0.210 RESID 6 (L): CA 57.986 57.986 58.364 -0.378 RESID 6 (L): CB 41.675 41.675 42.080 -0.404 RESID 6 (L): H 7.713 7.713 8.191 -0.478 RESID 7 (V): N 119.303 119.303 115.833 3.470 RESID 7 (V): HA 4.025 4.025 3.805 0.220 RESID 7 (V): C 178.570 178.570 177.841 0.729 RESID 7 (V): CA 65.683 65.683 66.786 -1.103 RESID 7 (V): CB 31.841 31.841 31.324 0.517 RESID 7 (V): H 8.115 8.115 8.194 -0.079 RESID 8 (S): N 113.146 113.146 118.477 -5.331 RESID 8 (S): HA 4.042 4.042 4.270 -0.228 RESID 8 (S): C 176.364 176.364 176.717 -0.353 RESID 8 (S): CA 62.600 62.600 62.799 -0.199 RESID 8 (S): CB 61.596 61.596 63.105 -1.509 RESID 8 (S): H 7.796 7.796 8.023 -0.227 RESID 9 (K): N 121.690 121.690 122.068 -0.378 RESID 9 (K): HA 4.044 4.044 3.969 0.075 RESID 9 (K): C 180.048 180.048 178.818 1.230 RESID 9 (K): CA 60.002 60.002 59.829 0.173 RESID 9 (K): CB 32.839 32.839 32.388 0.451 RESID 9 (K): H 7.754 7.754 8.316 -0.562 RESID 10 (M): N 119.794 119.794 118.651 1.143 RESID 10 (M): HA 4.420 4.420 4.141 0.279 RESID 10 (M): C 178.151 178.151 178.358 -0.207 RESID 10 (M): CA 57.095 57.095 59.050 -1.955 RESID 10 (M): CB 31.599 31.599 32.657 -1.058 RESID 10 (M): H 8.451 8.451 8.408 0.043 RESID 11 (L): N 122.035 122.035 122.394 -0.359 RESID 11 (L): HA 4.207 4.207 4.137 0.070 RESID 11 (L): C 178.526 178.526 177.885 0.641 RESID 11 (L): CA 58.178 58.178 59.083 -0.905 RESID 11 (L): CB 42.148 42.148 41.735 0.413 RESID 11 (L): H 9.301 9.301 8.672 0.629 RESID 12 (R): N 118.150 118.150 119.377 -1.227 RESID 12 (R): HA 3.839 3.839 3.846 -0.007 RESID 12 (R): C 177.951 177.951 178.360 -0.409 RESID 12 (R): CA 60.500 60.500 59.289 1.211 RESID 12 (R): CB 29.966 29.966 29.794 0.172 RESID 12 (R): H 8.248 8.248 8.434 -0.186 RESID 13 (A): N 120.291 120.291 121.966 -1.675 RESID 13 (A): HA 4.150 4.150 4.102 0.048 RESID 13 (A): C 181.072 181.072 179.948 1.124 RESID 13 (A): CA 55.371 55.371 55.004 0.367 RESID 13 (A): CB 17.845 17.845 18.169 -0.324 RESID 13 (A): H 7.587 7.587 8.198 -0.611 RESID 14 (V): N 119.183 119.183 118.890 0.293 RESID 14 (V): HA 3.858 3.858 3.393 0.465 RESID 14 (V): C 178.531 178.531 177.994 0.537 RESID 14 (V): CA 65.552 65.552 66.355 -0.803 RESID 14 (V): CB 32.190 32.190 30.926 1.264 RESID 14 (V): H 8.324 8.324 8.133 0.191 RESID 15 (L): N 120.498 120.498 119.004 1.494 RESID 15 (L): HA 3.985 3.985 3.952 0.033 RESID 15 (L): C 179.935 179.935 179.875 0.060 RESID 15 (L): CA 58.474 58.474 57.582 0.892 RESID 15 (L): CB 41.885 41.885 41.507 0.378 RESID 15 (L): H 8.388 8.388 8.021 0.367 RESID 16 (Q): N 117.835 117.835 117.511 0.324 RESID 16 (Q): HA 3.981 3.981 3.981 -0.000 RESID 16 (Q): C 177.304 177.304 178.526 -1.222 RESID 16 (Q): CA 58.668 58.668 58.535 0.133 RESID 16 (Q): CB 28.274 28.274 28.500 -0.226 RESID 16 (Q): H 8.689 8.689 8.399 0.290 RESID 17 (S): N 111.043 111.043 116.811 -5.768 RESID 17 (S): HA 4.386 4.386 4.346 0.040 RESID 17 (S): C 173.630 173.630 176.555 -2.925 RESID 17 (S): CA 59.252 59.252 61.218 -1.966 RESID 17 (S): CB 63.600 63.600 63.639 -0.039 RESID 17 (S): H 7.461 7.461 7.963 -0.502 RESID 18 (H): N 121.324 121.324 120.909 0.415 RESID 18 (H): HA 4.824 4.824 4.787 0.037 RESID 18 (H): C 174.835 174.835 175.367 -0.532 RESID 18 (H): CA 54.386 54.386 52.989 1.397 RESID 18 (H): CB 28.657 28.657 27.472 1.185 RESID 18 (H): H 7.692 7.692 8.249 -0.557 RESID 19 (K): N 123.925 123.925 121.071 2.854 RESID 19 (K): HA 4.161 4.161 4.087 0.074 RESID 19 (K): C 177.562 177.562 177.534 0.028 RESID 19 (K): CA 59.316 59.316 58.555 0.761 RESID 19 (K): CB 32.202 32.202 32.132 0.070 RESID 19 (K): H 8.809 8.809 7.759 1.050 RESID 20 (N): N 115.473 115.473 115.821 -0.348 RESID 20 (N): HA 5.073 5.073 4.651 0.422 RESID 20 (N): C 174.783 174.783 176.009 -1.226 RESID 20 (N): CA 52.835 52.835 53.917 -1.082 RESID 20 (N): CB 38.540 38.540 39.022 -0.482 RESID 20 (N): H 8.784 8.784 8.093 0.691 RESID 21 (G): N 107.402 107.402 107.238 0.164 RESID 21 (G): C 172.572 172.572 172.952 -0.380 RESID 21 (G): CA 44.739 44.739 44.297 0.442 RESID 21 (G): H 7.743 7.743 7.886 -0.143 RESID 22 (I): N 117.796 117.796 115.997 1.799 RESID 22 (I): HA 4.272 4.272 4.679 -0.407 RESID 22 (I): C 175.452 175.452 174.968 0.484 RESID 22 (I): CA 59.468 59.468 59.176 0.292 RESID 22 (I): CB 41.833 41.833 40.357 1.476 RESID 22 (I): H 8.509 8.509 8.161 0.348 RESID 23 (V): N 124.597 124.597 121.753 2.844 RESID 23 (V): HA 4.585 4.585 4.472 0.113 RESID 23 (V): C 177.566 177.566 177.674 -0.108 RESID 23 (V): CA 62.227 62.227 62.387 -0.160 RESID 23 (V): CB 31.945 31.945 32.202 -0.257 RESID 23 (V): H 8.524 8.524 8.351 0.173 RESID 24 (L): N 124.858 124.858 122.342 2.516 RESID 24 (L): HA 4.011 4.011 4.348 -0.337 RESID 24 (L): C 175.569 175.569 176.522 -0.953 RESID 24 (L): CA 60.394 60.394 58.863 1.531 RESID 24 (L): CB 39.402 39.402 38.874 0.528 RESID 24 (L): H 8.816 8.816 8.513 0.303 RESID 25 (P): HA 4.401 4.401 4.287 0.114 RESID 25 (P): C 177.600 177.600 179.329 -1.729 RESID 25 (P): CA 65.549 65.549 65.400 0.149 RESID 25 (P): CB 31.458 31.458 31.120 0.338 RESID 26 (R): N 115.136 115.136 119.635 -4.499 RESID 26 (R): HA 4.511 4.511 4.185 0.326 RESID 26 (R): C 177.152 177.152 178.477 -1.325 RESID 26 (R): CA 55.853 55.853 59.101 -3.248 RESID 26 (R): CB 30.981 30.981 30.098 0.883 RESID 26 (R): H 7.869 7.869 7.738 0.131 RESID 27 (L): N 122.984 122.984 121.607 1.377 RESID 27 (L): HA 3.842 3.842 3.963 -0.121 RESID 27 (L): C 177.872 177.872 178.505 -0.633 RESID 27 (L): CA 59.458 59.458 58.651 0.807 RESID 27 (L): CB 42.326 42.326 41.363 0.963 RESID 27 (L): H 7.870 7.870 8.611 -0.741 RESID 28 (Q): N 117.382 117.382 118.029 -0.647 RESID 28 (Q): HA 4.689 4.689 3.994 0.695 RESID 28 (Q): C 178.888 178.888 179.023 -0.135 RESID 28 (Q): CA 60.243 60.243 59.351 0.892 RESID 28 (Q): CB 27.811 27.811 28.542 -0.731 RESID 28 (Q): H 9.217 9.217 8.056 1.161 RESID 29 (G): N 105.066 105.066 107.874 -2.808 RESID 29 (G): C 177.579 177.579 176.445 1.134 RESID 29 (G): CA 47.254 47.254 47.300 -0.045 RESID 29 (G): H 8.680 8.680 8.294 0.386 RESID 30 (E): N 121.593 121.593 122.703 -1.110 RESID 30 (E): HA 4.274 4.274 4.164 0.110 RESID 30 (E): C 179.316 179.316 178.865 0.451 RESID 30 (E): CA 59.068 59.068 59.190 -0.122 RESID 30 (E): CB 29.077 29.077 29.579 -0.502 RESID 30 (E): H 8.063 8.063 8.429 -0.366 RESID 31 (Y): N 123.143 123.143 122.058 1.085 RESID 31 (Y): HA 4.083 4.083 4.068 0.015 RESID 31 (Y): C 178.379 178.379 177.355 1.024 RESID 31 (Y): CA 62.406 62.406 61.587 0.819 RESID 31 (Y): CB 39.405 39.405 38.490 0.914 RESID 31 (Y): H 9.063 9.063 8.738 0.325 RESID 32 (R): N 123.458 123.458 119.798 3.660 RESID 32 (R): HA 4.281 4.281 3.971 0.310 RESID 32 (R): C 180.186 180.186 179.009 1.177 RESID 32 (R): CA 58.908 58.908 58.665 0.243 RESID 32 (R): CB 29.708 29.708 29.528 0.180 RESID 32 (R): H 9.321 9.321 8.589 0.732 RESID 33 (S): N 116.071 116.071 115.573 0.498 RESID 33 (S): HA 4.048 4.048 4.091 -0.043 RESID 33 (S): C 175.063 175.063 175.733 -0.670 RESID 33 (S): CA 61.856 61.856 61.041 0.815 RESID 33 (S): CB 62.779 62.779 62.967 -0.188 RESID 33 (S): H 8.078 8.078 7.986 0.092 RESID 34 (L): N 118.571 118.571 122.483 -3.912 RESID 34 (L): HA 4.342 4.342 4.175 0.167 RESID 34 (L): C 178.400 178.400 178.432 -0.032 RESID 34 (L): CA 57.073 57.073 57.350 -0.277 RESID 34 (L): CB 43.132 43.132 42.255 0.877 RESID 34 (L): H 7.167 7.167 7.534 -0.367 RESID 35 (T): N 106.425 106.425 109.388 -2.963 RESID 35 (T): HA 4.163 4.163 4.096 0.067 RESID 35 (T): C 176.259 176.259 175.992 0.267 RESID 35 (T): CA 62.637 62.637 62.759 -0.122 RESID 35 (T): CB 71.659 71.659 69.740 1.919 RESID 35 (T): H 8.168 8.168 7.893 0.275 RESID 36 (G): N 112.162 112.162 112.226 -0.064 RESID 36 (G): C 172.464 172.464 172.728 -0.264 RESID 36 (G): CA 45.225 45.225 45.155 0.070 RESID 36 (G): H 8.759 8.759 8.051 0.708 RESID 37 (D): N 121.106 121.106 118.414 2.692 RESID 37 (D): HA 4.733 4.733 4.698 0.035 RESID 37 (D): C 173.861 173.861 174.190 -0.329 RESID 37 (D): CA 52.159 52.159 51.826 0.333 RESID 37 (D): CB 44.573 44.573 43.502 1.071 RESID 37 (D): H 8.414 8.414 7.453 0.961 RESID 38 (W): N 115.206 115.206 121.120 -5.914 RESID 38 (W): HA 5.107 5.107 4.866 0.241 RESID 38 (W): C 177.125 177.125 177.323 -0.198 RESID 38 (W): CA 54.889 54.889 55.998 -1.109 RESID 38 (W): CB 31.592 31.592 30.635 0.957 RESID 38 (W): H 8.016 8.016 8.163 -0.147 RESID 39 (I): N 123.723 123.723 122.778 0.945 RESID 39 (I): HA 3.512 3.512 3.651 -0.139 RESID 39 (I): C 177.199 177.199 175.624 1.575 RESID 39 (I): CA 60.467 60.467 60.516 -0.049 RESID 39 (I): CB 38.133 38.133 37.119 1.014 RESID 39 (I): H 10.079 10.079 8.625 1.454 RESID 40 (P): HA 4.600 4.600 4.734 -0.134 RESID 40 (P): C 174.997 174.997 176.827 -1.830 RESID 40 (P): CA 62.511 62.511 62.333 0.178 RESID 40 (P): CB 27.857 27.857 29.424 -1.567 RESID 41 (F): N 118.808 118.808 119.776 -0.968 RESID 41 (F): HA 3.737 3.737 4.249 -0.512 RESID 41 (F): C 175.891 175.891 176.960 -1.069 RESID 41 (F): CA 60.911 60.911 62.172 -1.261 RESID 41 (F): CB 38.412 38.412 37.489 0.923 RESID 41 (F): H 7.647 7.647 7.931 -0.284 RESID 42 (K): N 123.543 123.543 119.288 4.255 RESID 42 (K): HA 4.763 4.763 4.243 0.520 RESID 42 (K): C 181.828 181.828 178.746 3.082 RESID 42 (K): CA 58.959 58.959 57.429 1.530 RESID 42 (K): CB 31.599 31.599 31.199 0.400 RESID 42 (K): H 7.387 7.387 7.330 0.057 RESID 43 (Q): N 123.171 123.171 118.595 4.576 RESID 43 (Q): HA 3.896 3.896 4.012 -0.116 RESID 43 (Q): C 178.167 178.167 177.941 0.226 RESID 43 (Q): CA 59.066 59.066 58.629 0.437 RESID 43 (Q): CB 27.702 27.702 28.160 -0.458 RESID 43 (Q): H 8.567 8.567 7.937 0.630 RESID 44 (L): N 116.472 116.472 118.200 -1.728 RESID 44 (L): HA 4.255 4.255 4.243 0.012 RESID 44 (L): C 176.103 176.103 178.054 -1.951 RESID 44 (L): CA 55.308 55.308 55.851 -0.543 RESID 44 (L): CB 41.374 41.374 42.937 -1.563 RESID 44 (L): H 7.544 7.544 8.214 -0.670 RESID 45 (G): N 104.932 104.932 105.224 -0.292 RESID 45 (G): C 173.844 173.844 174.457 -0.613 RESID 45 (G): CA 44.826 44.826 44.387 0.439 RESID 45 (G): H 7.741 7.741 7.813 -0.072 RESID 46 (Y): N 119.946 119.946 120.903 -0.957 RESID 46 (Y): HA 4.839 4.839 4.761 0.078 RESID 46 (Y): C 174.575 174.575 175.290 -0.715 RESID 46 (Y): CA 56.349 56.349 56.344 0.005 RESID 46 (Y): CB 41.464 41.464 38.195 3.269 RESID 46 (Y): H 8.332 8.332 8.109 0.223 RESID 47 (P): HA 4.556 4.556 4.472 0.084 RESID 47 (P): C 177.125 177.125 176.701 0.424 RESID 47 (P): CA 64.115 64.115 64.775 -0.660 RESID 47 (P): CB 32.152 32.152 31.980 0.172 RESID 48 (T): N 105.643 105.643 109.120 -3.477 RESID 48 (T): HA 4.129 4.129 4.361 -0.232 RESID 48 (T): C 173.270 173.270 175.007 -1.737 RESID 48 (T): CA 58.738 58.738 59.626 -0.888 RESID 48 (T): CB 73.254 73.254 71.357 1.897 RESID 48 (T): H 6.939 6.939 7.676 -0.737 RESID 49 (L): N 121.743 121.743 122.774 -1.031 RESID 49 (L): HA 3.325 3.325 3.817 -0.492 RESID 49 (L): C 178.195 178.195 178.756 -0.561 RESID 49 (L): CA 57.551 57.551 58.150 -0.599 RESID 49 (L): CB 40.517 40.517 40.962 -0.445 RESID 49 (L): H 7.849 7.849 8.285 -0.436 RESID 50 (E): N 118.706 118.706 118.780 -0.074 RESID 50 (E): HA 3.411 3.411 3.886 -0.475 RESID 50 (E): C 176.853 176.853 178.499 -1.646 RESID 50 (E): CA 60.720 60.720 59.375 1.345 RESID 50 (E): CB 28.696 28.696 28.711 -0.015 RESID 50 (E): H 8.981 8.981 8.740 0.241 RESID 51 (A): N 119.673 119.673 122.730 -3.057 RESID 51 (A): HA 3.885 3.885 4.029 -0.144 RESID 51 (A): C 180.232 180.232 179.428 0.804 RESID 51 (A): CA 55.127 55.127 55.033 0.094 RESID 51 (A): CB 18.345 18.345 18.476 -0.131 RESID 51 (A): H 8.001 8.001 7.603 0.398 RESID 52 (Y): N 117.474 117.474 120.258 -2.784 RESID 52 (Y): HA 2.898 2.898 3.322 -0.424 RESID 52 (Y): C 178.563 178.563 177.353 1.210 RESID 52 (Y): CA 59.876 59.876 61.265 -1.389 RESID 52 (Y): CB 37.365 37.365 38.239 -0.874 RESID 52 (Y): H 7.218 7.218 7.993 -0.775 RESID 53 (L): N 121.106 121.106 117.766 3.340 RESID 53 (L): HA 3.221 3.221 3.693 -0.472 RESID 53 (L): C 179.706 179.706 179.248 0.458 RESID 53 (L): CA 57.334 57.334 57.428 -0.094 RESID 53 (L): CB 40.788 40.788 41.672 -0.884 RESID 53 (L): H 8.440 8.440 7.986 0.454 RESID 54 (R): N 116.303 116.303 120.084 -3.781 RESID 54 (R): HA 3.722 3.722 4.004 -0.282 RESID 54 (R): C 176.071 176.071 177.821 -1.750 RESID 54 (R): CA 58.463 58.463 58.666 -0.203 RESID 54 (R): CB 29.735 29.735 29.920 -0.185 RESID 54 (R): H 7.998 7.998 8.622 -0.624 RESID 55 (S): N 115.365 115.365 112.955 2.410 RESID 55 (S): HA 4.357 4.357 4.388 -0.031 RESID 55 (S): C 173.970 173.970 173.937 0.033 RESID 55 (S): CA 59.762 59.762 60.128 -0.366 RESID 55 (S): CB 63.886 63.886 63.383 0.503 RESID 55 (S): H 7.491 7.491 7.558 -0.067 RESID 56 (V): N 113.059 113.059 119.792 -6.733 RESID 56 (V): HA 5.090 5.090 4.534 0.556 RESID 56 (V): C 174.276 174.276 173.768 0.508 RESID 56 (V): CA 58.444 58.444 58.808 -0.364 RESID 56 (V): CB 31.559 31.559 32.803 -1.244 RESID 56 (V): H 6.729 6.729 7.003 -0.274 RESID 57 (P): HA 4.902 4.902 4.699 0.203 RESID 57 (P): C 177.563 177.563 177.158 0.405 RESID 57 (P): CA 64.541 64.541 64.609 -0.068 RESID 57 (P): CB 31.768 31.768 31.743 0.025 RESID 58 (A): N 120.004 120.004 119.008 0.996 RESID 58 (A): HA 4.327 4.327 4.356 -0.029 RESID 58 (A): C 177.191 177.191 177.911 -0.720 RESID 58 (A): CA 52.795 52.795 53.729 -0.934 RESID 58 (A): CB 18.427 18.427 19.330 -0.903 RESID 58 (A): H 8.397 8.397 8.121 0.276 RESID 59 (V): N 116.635 116.635 113.845 2.790 RESID 59 (V): HA 4.032 4.032 4.278 -0.246 RESID 59 (V): C 174.238 174.238 174.784 -0.546 RESID 59 (V): CA 63.741 63.741 62.907 0.834 RESID 59 (V): CB 34.115 34.115 34.670 -0.555 RESID 59 (V): H 8.080 8.080 7.595 0.485 RESID 60 (V): N 117.153 117.153 118.390 -1.237 RESID 60 (V): HA 4.911 4.911 4.662 0.249 RESID 60 (V): C 172.258 172.258 173.687 -1.429 RESID 60 (V): CA 59.006 59.006 60.683 -1.677 RESID 60 (V): CB 35.461 35.461 36.434 -0.973 RESID 60 (V): H 7.791 7.791 8.059 -0.268 RESID 61 (R): N 129.658 129.658 121.438 8.220 RESID 61 (R): HA 4.727 4.727 4.707 0.020 RESID 61 (R): C 174.437 174.437 173.643 0.794 RESID 61 (R): CA 54.117 54.117 55.404 -1.287 RESID 61 (R): CB 32.754 32.754 34.273 -1.519 RESID 61 (R): H 9.208 9.208 9.004 0.204 RESID 62 (I): N 125.775 125.775 117.867 7.908 RESID 62 (I): HA 4.917 4.917 5.389 -0.472 RESID 62 (I): C 175.842 175.842 174.724 1.118 RESID 62 (I): CA 59.545 59.545 59.704 -0.159 RESID 62 (I): CB 39.645 39.645 42.339 -2.693 RESID 62 (I): H 8.736 8.736 8.324 0.412 RESID 63 (E): N 127.114 127.114 122.821 4.293 RESID 63 (E): HA 4.677 4.677 4.734 -0.057 RESID 63 (E): C 174.409 174.409 175.315 -0.906 RESID 63 (E): CA 54.791 54.791 54.891 -0.100 RESID 63 (E): CB 33.078 33.078 31.692 1.387 RESID 63 (E): H 9.197 9.197 9.149 0.048 RESID 64 (A): N 127.913 127.913 129.678 -1.765 RESID 64 (A): HA 5.026 5.026 4.616 0.410 RESID 64 (A): C 177.717 177.717 177.184 0.533 RESID 64 (A): CA 51.070 51.070 51.762 -0.692 RESID 64 (A): CB 19.550 19.550 19.062 0.488 RESID 64 (A): H 8.779 8.779 8.576 0.203 RESID 65 (S): N 119.364 119.364 119.654 -0.290 RESID 65 (S): HA 4.665 4.665 4.541 0.124 RESID 65 (S): C 176.518 176.518 176.631 -0.113 RESID 65 (S): CA 57.096 57.096 57.149 -0.053 RESID 65 (S): CB 65.234 65.234 64.244 0.990 RESID 65 (S): H 8.951 8.951 8.680 0.271 RESID 66 (R): N 123.143 123.143 125.252 -2.109 RESID 66 (R): HA 4.153 4.153 4.206 -0.053 RESID 66 (R): C 177.356 177.356 176.787 0.569 RESID 66 (R): CA 58.973 58.973 58.192 0.781 RESID 66 (R): CB 29.659 29.659 29.300 0.359 RESID 66 (R): H 9.075 9.075 8.918 0.157 RESID 67 (S): N 112.081 112.081 115.393 -3.312 RESID 67 (S): HA 4.416 4.416 4.386 0.030 RESID 67 (S): C 175.146 175.146 175.603 -0.457 RESID 67 (S): CA 58.413 58.413 58.614 -0.201 RESID 67 (S): CB 63.477 63.477 63.630 -0.153 RESID 67 (S): H 8.083 8.083 7.826 0.257 RESID 68 (G): N 110.519 110.519 108.694 1.825 RESID 68 (G): C 174.116 174.116 174.251 -0.135 RESID 68 (G): CA 45.114 45.114 45.204 -0.090 RESID 68 (G): H 7.974 7.974 7.875 0.100 RESID 69 (E): N 120.663 120.663 121.316 -0.653 RESID 69 (E): HA 4.289 4.289 4.493 -0.204 RESID 69 (E): C 175.352 175.352 175.539 -0.187 RESID 69 (E): CA 56.082 56.082 55.457 0.625 RESID 69 (E): CB 30.517 30.517 30.753 -0.235 RESID 69 (E): H 7.630 7.630 8.156 -0.526 RESID 70 (I): N 125.775 125.775 121.041 4.734 RESID 70 (I): HA 4.367 4.367 4.891 -0.524 RESID 70 (I): C 174.613 174.613 173.935 0.678 RESID 70 (I): CA 60.876 60.876 59.450 1.425 RESID 70 (I): CB 37.465 37.465 41.268 -3.803 RESID 70 (I): H 8.753 8.753 8.292 0.461 RESID 71 (V): N 128.300 128.300 128.086 0.214 RESID 71 (V): HA 4.153 4.153 4.358 -0.205 RESID 71 (V): C 173.544 173.544 174.665 -1.121 RESID 71 (V): CA 61.736 61.736 60.653 1.083 RESID 71 (V): CB 33.763 33.763 33.844 -0.081 RESID 71 (V): H 8.724 8.724 8.751 -0.027 RESID 72 (C): N 122.823 122.823 125.196 -2.373 RESID 72 (C): HA 4.948 4.948 5.044 -0.096 RESID 72 (C): C 173.200 173.200 173.873 -0.673 RESID 72 (C): CA 57.176 57.176 57.945 -0.769 RESID 72 (C): CB 29.712 29.712 29.254 0.458 RESID 72 (C): H 8.200 8.200 8.762 -0.562 RESID 73 (Y): N 119.584 119.584 119.364 0.220 RESID 73 (Y): HA 5.013 5.013 4.769 0.244 RESID 73 (Y): C 175.779 175.779 174.954 0.825 RESID 73 (Y): CA 56.289 56.289 57.112 -0.823 RESID 73 (Y): CB 42.505 42.505 43.123 -0.619 RESID 73 (Y): H 9.265 9.265 9.306 -0.041 RESID 74 (A): N 122.844 122.844 122.063 0.781 RESID 74 (A): HA 4.423 4.423 4.634 -0.211 RESID 74 (A): C 177.907 177.907 175.734 2.173 RESID 74 (A): CA 52.151 52.151 51.432 0.719 RESID 74 (A): CB 18.915 18.915 20.866 -1.951 RESID 74 (A): H 9.145 9.145 8.969 0.176 RESID 75 (V): N 123.434 123.434 117.413 6.021 RESID 75 (V): HA 3.826 3.826 4.222 -0.396 RESID 75 (V): C 174.995 174.995 175.507 -0.512 RESID 75 (V): CA 63.379 63.379 61.891 1.488 RESID 75 (V): CB 32.715 32.715 34.117 -1.402 RESID 75 (V): H 7.894 7.894 8.519 -0.625 N HA C CA CB H RESID 3 (E): 0.497 0.211 -1.038 -1.940 -0.846 -0.365 RESID 4 (A): 0.667 -0.238 1.110 0.670 0.600 0.337 RESID 5 (D): -2.085 -0.020 -0.154 -0.252 -0.346 -0.191 RESID 6 (L): 1.271 0.170 0.210 -0.378 -0.404 -0.478 RESID 7 (V): 3.470 0.220 0.729 -1.103 0.517 -0.079 RESID 8 (S): -5.331 -0.228 -0.353 -0.199 -1.509 -0.227 RESID 9 (K): -0.378 0.075 1.230 0.173 0.451 -0.562 RESID 10 (M): 1.143 0.279 -0.207 -1.955 -1.058 0.043 RESID 11 (L): -0.359 0.070 0.641 -0.905 0.413 0.629 RESID 12 (R): -1.227 -0.007 -0.409 1.211 0.172 -0.186 RESID 13 (A): -1.675 0.048 1.124 0.367 -0.324 -0.611 RESID 14 (V): 0.293 0.465 0.537 -0.803 1.264 0.191 RESID 15 (L): 1.494 0.033 0.060 0.892 0.378 0.367 RESID 16 (Q): 0.324 -0.000 -1.222 0.133 -0.226 0.290 RESID 17 (S): -5.768 0.040 -2.925 -1.966 -0.039 -0.502 RESID 18 (H): 0.415 0.037 -0.532 1.397 1.185 -0.557 RESID 19 (K): 2.854 0.074 0.028 0.761 0.070 1.050 RESID 20 (N): -0.348 0.422 -1.226 -1.082 -0.482 0.691 RESID 21 (G): 0.164 ----- -0.380 0.442 ----- -0.143 RESID 22 (I): 1.799 -0.407 0.484 0.292 1.476 0.348 RESID 23 (V): 2.844 0.113 -0.108 -0.160 -0.257 0.173 RESID 24 (L): 2.516 -0.337 -0.953 1.531 0.528 0.303 RESID 25 (P): ----- 0.114 -1.729 0.149 0.338 ----- RESID 26 (R): -4.499 0.326 -1.325 -3.248 0.883 0.131 RESID 27 (L): 1.377 -0.121 -0.633 0.807 0.963 -0.741 RESID 28 (Q): -0.647 0.695 -0.135 0.892 -0.731 1.161 RESID 29 (G): -2.808 ----- 1.134 -0.045 ----- 0.386 RESID 30 (E): -1.110 0.110 0.451 -0.122 -0.502 -0.366 RESID 31 (Y): 1.085 0.015 1.024 0.819 0.914 0.325 RESID 32 (R): 3.660 0.310 1.177 0.243 0.180 0.732 RESID 33 (S): 0.498 -0.043 -0.670 0.815 -0.188 0.092 RESID 34 (L): -3.912 0.167 -0.032 -0.277 0.877 -0.367 RESID 35 (T): -2.963 0.067 0.267 -0.122 1.919 0.275 RESID 36 (G): -0.064 ----- -0.264 0.070 ----- 0.708 RESID 37 (D): 2.692 0.035 -0.329 0.333 1.071 0.961 RESID 38 (W): -5.914 0.241 -0.198 -1.109 0.957 -0.147 RESID 39 (I): 0.945 -0.139 1.575 -0.049 1.014 1.454 RESID 40 (P): ----- -0.134 -1.830 0.178 -1.567 ----- RESID 41 (F): -0.968 -0.512 -1.069 -1.261 0.923 -0.284 RESID 42 (K): 4.255 0.520 3.082 1.530 0.400 0.057 RESID 43 (Q): 4.576 -0.116 0.226 0.437 -0.458 0.630 RESID 44 (L): -1.728 0.012 -1.951 -0.543 -1.563 -0.670 RESID 45 (G): -0.292 ----- -0.613 0.439 ----- -0.072 RESID 46 (Y): -0.957 0.078 -0.715 0.005 3.269 0.223 RESID 47 (P): ----- 0.084 0.424 -0.660 0.172 ----- RESID 48 (T): -3.477 -0.232 -1.737 -0.888 1.897 -0.737 RESID 49 (L): -1.031 -0.492 -0.561 -0.599 -0.445 -0.436 RESID 50 (E): -0.074 -0.475 -1.646 1.345 -0.015 0.241 RESID 51 (A): -3.057 -0.144 0.804 0.094 -0.131 0.398 RESID 52 (Y): -2.784 -0.424 1.210 -1.389 -0.874 -0.775 RESID 53 (L): 3.340 -0.472 0.458 -0.094 -0.884 0.454 RESID 54 (R): -3.781 -0.282 -1.750 -0.203 -0.185 -0.624 RESID 55 (S): 2.410 -0.031 0.033 -0.366 0.503 -0.067 RESID 56 (V): -6.733 0.556 0.508 -0.364 -1.244 -0.274 RESID 57 (P): ----- 0.203 0.405 -0.068 0.025 ----- RESID 58 (A): 0.996 -0.029 -0.720 -0.934 -0.903 0.276 RESID 59 (V): 2.790 -0.246 -0.546 0.834 -0.555 0.485 RESID 60 (V): -1.237 0.249 -1.429 -1.677 -0.973 -0.268 RESID 61 (R): 8.220 0.020 0.794 -1.287 -1.519 0.204 RESID 62 (I): 7.908 -0.472 1.118 -0.159 -2.693 0.412 RESID 63 (E): 4.293 -0.057 -0.906 -0.100 1.387 0.048 RESID 64 (A): -1.765 0.410 0.533 -0.692 0.488 0.203 RESID 65 (S): -0.290 0.124 -0.113 -0.053 0.990 0.271 RESID 66 (R): -2.109 -0.053 0.569 0.781 0.359 0.157 RESID 67 (S): -3.312 0.030 -0.457 -0.201 -0.153 0.257 RESID 68 (G): 1.825 ----- -0.135 -0.090 ----- 0.100 RESID 69 (E): -0.653 -0.204 -0.187 0.625 -0.235 -0.526 RESID 70 (I): 4.734 -0.524 0.678 1.425 -3.803 0.461 RESID 71 (V): 0.214 -0.205 -1.121 1.083 -0.081 -0.027 RESID 72 (C): -2.373 -0.096 -0.673 -0.769 0.458 -0.562 RESID 73 (Y): 0.220 0.244 0.825 -0.823 -0.619 -0.041 RESID 74 (A): 0.781 -0.211 2.173 0.719 -1.951 0.176 RESID 75 (V): 6.021 -0.396 -0.512 1.488 -1.402 -0.625 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 70 Average Difference: -0.136 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 79 Average Difference: -0.035 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 74 Average Difference: 0.106 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 74 Average Difference: 0.065 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 69 Average Difference: 0.039 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 70 Average Difference: -0.063 +/- 0.482 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.232 2.675 RESID 2 (L): HA 4.299 4.299 4.417 -0.118 RESID 2 (L): C 177.892 177.892 178.159 -0.267 RESID 2 (L): CA 55.749 55.749 54.505 1.244 RESID 2 (L): CB 42.001 42.001 42.527 -0.526 RESID 2 (L): H 8.636 8.636 8.522 0.114 RESID 3 (E): N 122.649 122.649 122.187 0.462 RESID 3 (E): HA 4.172 4.172 3.962 0.210 RESID 3 (E): C 177.481 177.481 178.542 -1.061 RESID 3 (E): CA 58.106 58.106 60.067 -1.961 RESID 3 (E): CB 28.874 28.874 29.746 -0.872 RESID 3 (E): H 8.594 8.594 8.978 -0.384 RESID 4 (A): N 121.929 121.929 121.285 0.644 RESID 4 (A): HA 3.944 3.944 4.202 -0.258 RESID 4 (A): C 180.419 180.419 179.365 1.054 RESID 4 (A): CA 55.686 55.686 55.088 0.598 RESID 4 (A): CB 18.587 18.587 18.023 0.564 RESID 4 (A): H 8.744 8.744 8.415 0.329 RESID 5 (D): N 117.514 117.514 119.577 -2.063 RESID 5 (D): HA 4.482 4.482 4.543 -0.061 RESID 5 (D): C 178.010 178.010 178.232 -0.222 RESID 5 (D): CA 56.603 56.603 56.778 -0.174 RESID 5 (D): CB 40.353 40.353 40.752 -0.399 RESID 5 (D): H 8.071 8.071 8.287 -0.216 RESID 6 (L): N 122.640 122.640 121.561 1.079 RESID 6 (L): HA 4.165 4.165 4.104 0.061 RESID 6 (L): C 178.699 178.699 178.660 0.039 RESID 6 (L): CA 57.986 57.986 58.324 -0.338 RESID 6 (L): CB 41.675 41.675 42.178 -0.503 RESID 6 (L): H 7.713 7.713 8.386 -0.673 RESID 7 (V): N 119.303 119.303 115.862 3.441 RESID 7 (V): HA 4.025 4.025 3.873 0.152 RESID 7 (V): C 178.570 178.570 178.217 0.353 RESID 7 (V): CA 65.683 65.683 66.450 -0.767 RESID 7 (V): CB 31.841 31.841 30.648 1.194 RESID 7 (V): H 8.115 8.115 8.292 -0.177 RESID 8 (S): N 113.146 113.146 118.647 -5.501 RESID 8 (S): HA 4.042 4.042 4.247 -0.205 RESID 8 (S): C 176.364 176.364 176.792 -0.428 RESID 8 (S): CA 62.600 62.600 62.933 -0.333 RESID 8 (S): CB 61.596 61.596 63.022 -1.426 RESID 8 (S): H 7.796 7.796 8.127 -0.331 RESID 9 (K): N 121.690 121.690 121.754 -0.064 RESID 9 (K): HA 4.044 4.044 4.007 0.037 RESID 9 (K): C 180.048 180.048 178.862 1.186 RESID 9 (K): CA 60.002 60.002 59.679 0.323 RESID 9 (K): CB 32.839 32.839 32.408 0.431 RESID 9 (K): H 7.754 7.754 8.344 -0.590 RESID 10 (M): N 119.794 119.794 118.904 0.890 RESID 10 (M): HA 4.420 4.420 4.146 0.274 RESID 10 (M): C 178.151 178.151 178.275 -0.124 RESID 10 (M): CA 57.095 57.095 59.113 -2.018 RESID 10 (M): CB 31.599 31.599 32.693 -1.094 RESID 10 (M): H 8.451 8.451 8.411 0.040 RESID 11 (L): N 122.035 122.035 122.278 -0.243 RESID 11 (L): HA 4.207 4.207 4.127 0.080 RESID 11 (L): C 178.526 178.526 177.974 0.552 RESID 11 (L): CA 58.178 58.178 59.132 -0.954 RESID 11 (L): CB 42.148 42.148 41.779 0.369 RESID 11 (L): H 9.301 9.301 8.708 0.593 RESID 12 (R): N 118.150 118.150 119.366 -1.216 RESID 12 (R): HA 3.839 3.839 3.868 -0.029 RESID 12 (R): C 177.951 177.951 178.372 -0.421 RESID 12 (R): CA 60.500 60.500 59.300 1.200 RESID 12 (R): CB 29.966 29.966 29.789 0.177 RESID 12 (R): H 8.248 8.248 8.516 -0.268 RESID 13 (A): N 120.291 120.291 121.819 -1.528 RESID 13 (A): HA 4.150 4.150 4.041 0.109 RESID 13 (A): C 181.072 181.072 179.606 1.466 RESID 13 (A): CA 55.371 55.371 55.028 0.343 RESID 13 (A): CB 17.845 17.845 18.438 -0.593 RESID 13 (A): H 7.587 7.587 8.177 -0.590 RESID 14 (V): N 119.183 119.183 119.572 -0.389 RESID 14 (V): HA 3.858 3.858 3.352 0.506 RESID 14 (V): C 178.531 178.531 177.906 0.625 RESID 14 (V): CA 65.552 65.552 67.455 -1.903 RESID 14 (V): CB 32.190 32.190 31.492 0.698 RESID 14 (V): H 8.324 8.324 8.080 0.244 RESID 15 (L): N 120.498 120.498 118.962 1.536 RESID 15 (L): HA 3.985 3.985 3.941 0.044 RESID 15 (L): C 179.935 179.935 179.124 0.811 RESID 15 (L): CA 58.474 58.474 57.659 0.815 RESID 15 (L): CB 41.885 41.885 41.317 0.568 RESID 15 (L): H 8.388 8.388 8.003 0.385 RESID 16 (Q): N 117.835 117.835 117.297 0.538 RESID 16 (Q): HA 3.981 3.981 4.064 -0.083 RESID 16 (Q): C 177.304 177.304 179.162 -1.858 RESID 16 (Q): CA 58.668 58.668 58.461 0.207 RESID 16 (Q): CB 28.274 28.274 28.335 -0.061 RESID 16 (Q): H 8.689 8.689 8.318 0.371 RESID 17 (S): N 111.043 111.043 117.094 -6.051 RESID 17 (S): HA 4.386 4.386 4.339 0.047 RESID 17 (S): C 173.630 173.630 176.506 -2.876 RESID 17 (S): CA 59.252 59.252 61.270 -2.018 RESID 17 (S): CB 63.600 63.600 63.649 -0.049 RESID 17 (S): H 7.461 7.461 8.026 -0.565 RESID 18 (H): N 121.324 121.324 120.191 1.133 RESID 18 (H): HA 4.824 4.824 4.764 0.060 RESID 18 (H): C 174.835 174.835 175.391 -0.556 RESID 18 (H): CA 54.386 54.386 52.913 1.473 RESID 18 (H): CB 28.657 28.657 27.110 1.547 RESID 18 (H): H 7.692 7.692 8.327 -0.635 RESID 19 (K): N 123.925 123.925 121.069 2.856 RESID 19 (K): HA 4.161 4.161 4.149 0.012 RESID 19 (K): C 177.562 177.562 177.371 0.191 RESID 19 (K): CA 59.316 59.316 58.244 1.072 RESID 19 (K): CB 32.202 32.202 31.891 0.311 RESID 19 (K): H 8.809 8.809 7.686 1.123 RESID 20 (N): N 115.473 115.473 116.216 -0.743 RESID 20 (N): HA 5.073 5.073 4.677 0.396 RESID 20 (N): C 174.783 174.783 175.934 -1.151 RESID 20 (N): CA 52.835 52.835 53.538 -0.703 RESID 20 (N): CB 38.540 38.540 38.973 -0.433 RESID 20 (N): H 8.784 8.784 8.122 0.662 RESID 21 (G): N 107.402 107.402 108.468 -1.066 RESID 21 (G): C 172.572 172.572 172.834 -0.262 RESID 21 (G): CA 44.739 44.739 44.473 0.266 RESID 21 (G): H 7.743 7.743 7.906 -0.163 RESID 22 (I): N 117.796 117.796 115.749 2.047 RESID 22 (I): HA 4.272 4.272 4.642 -0.370 RESID 22 (I): C 175.452 175.452 175.168 0.284 RESID 22 (I): CA 59.468 59.468 59.254 0.214 RESID 22 (I): CB 41.833 41.833 40.720 1.113 RESID 22 (I): H 8.509 8.509 7.899 0.610 RESID 23 (V): N 124.597 124.597 122.698 1.899 RESID 23 (V): HA 4.585 4.585 4.420 0.165 RESID 23 (V): C 177.566 177.566 177.456 0.110 RESID 23 (V): CA 62.227 62.227 61.999 0.228 RESID 23 (V): CB 31.945 31.945 32.198 -0.253 RESID 23 (V): H 8.524 8.524 8.411 0.113 RESID 24 (L): N 124.858 124.858 121.029 3.829 RESID 24 (L): HA 4.011 4.011 4.370 -0.359 RESID 24 (L): C 175.569 175.569 176.655 -1.086 RESID 24 (L): CA 60.394 60.394 58.677 1.717 RESID 24 (L): CB 39.402 39.402 39.117 0.285 RESID 24 (L): H 8.816 8.816 8.344 0.472 RESID 25 (P): HA 4.401 4.401 4.290 0.111 RESID 25 (P): C 177.600 177.600 179.006 -1.406 RESID 25 (P): CA 65.549 65.549 65.505 0.044 RESID 25 (P): CB 31.458 31.458 30.946 0.512 RESID 26 (R): N 115.136 115.136 119.265 -4.129 RESID 26 (R): HA 4.511 4.511 4.121 0.390 RESID 26 (R): C 177.152 177.152 178.158 -1.006 RESID 26 (R): CA 55.853 55.853 59.151 -3.298 RESID 26 (R): CB 30.981 30.981 29.972 1.009 RESID 26 (R): H 7.869 7.869 7.795 0.074 RESID 27 (L): N 122.984 122.984 121.846 1.138 RESID 27 (L): HA 3.842 3.842 3.963 -0.121 RESID 27 (L): C 177.872 177.872 178.450 -0.578 RESID 27 (L): CA 59.458 59.458 58.639 0.819 RESID 27 (L): CB 42.326 42.326 41.293 1.033 RESID 27 (L): H 7.870 7.870 8.632 -0.762 RESID 28 (Q): N 117.382 117.382 117.642 -0.260 RESID 28 (Q): HA 4.689 4.689 4.016 0.673 RESID 28 (Q): C 178.888 178.888 179.072 -0.184 RESID 28 (Q): CA 60.243 60.243 59.648 0.595 RESID 28 (Q): CB 27.811 27.811 28.367 -0.556 RESID 28 (Q): H 9.217 9.217 7.811 1.406 RESID 29 (G): N 105.066 105.066 107.734 -2.668 RESID 29 (G): C 177.579 177.579 176.588 0.991 RESID 29 (G): CA 47.254 47.254 47.269 -0.015 RESID 29 (G): H 8.680 8.680 8.196 0.484 RESID 30 (E): N 121.593 121.593 123.133 -1.540 RESID 30 (E): HA 4.274 4.274 4.207 0.067 RESID 30 (E): C 179.316 179.316 178.896 0.420 RESID 30 (E): CA 59.068 59.068 58.474 0.594 RESID 30 (E): CB 29.077 29.077 29.351 -0.274 RESID 30 (E): H 8.063 8.063 8.280 -0.217 RESID 31 (Y): N 123.143 123.143 121.983 1.160 RESID 31 (Y): HA 4.083 4.083 4.048 0.035 RESID 31 (Y): C 178.379 178.379 177.225 1.154 RESID 31 (Y): CA 62.406 62.406 61.780 0.626 RESID 31 (Y): CB 39.405 39.405 38.416 0.989 RESID 31 (Y): H 9.063 9.063 8.828 0.235 RESID 32 (R): N 123.458 123.458 119.701 3.757 RESID 32 (R): HA 4.281 4.281 3.894 0.387 RESID 32 (R): C 180.186 180.186 178.969 1.217 RESID 32 (R): CA 58.908 58.908 59.147 -0.239 RESID 32 (R): CB 29.708 29.708 29.950 -0.242 RESID 32 (R): H 9.321 9.321 8.536 0.785 RESID 33 (S): N 116.071 116.071 115.740 0.331 RESID 33 (S): HA 4.048 4.048 4.075 -0.027 RESID 33 (S): C 175.063 175.063 175.717 -0.654 RESID 33 (S): CA 61.856 61.856 61.043 0.813 RESID 33 (S): CB 62.779 62.779 63.018 -0.239 RESID 33 (S): H 8.078 8.078 7.958 0.120 RESID 34 (L): N 118.571 118.571 122.166 -3.595 RESID 34 (L): HA 4.342 4.342 4.205 0.137 RESID 34 (L): C 178.400 178.400 178.263 0.137 RESID 34 (L): CA 57.073 57.073 57.054 0.019 RESID 34 (L): CB 43.132 43.132 42.477 0.654 RESID 34 (L): H 7.167 7.167 7.498 -0.331 RESID 35 (T): N 106.425 106.425 108.533 -2.108 RESID 35 (T): HA 4.163 4.163 4.093 0.070 RESID 35 (T): C 176.259 176.259 175.901 0.358 RESID 35 (T): CA 62.637 62.637 62.444 0.193 RESID 35 (T): CB 71.659 71.659 69.634 2.025 RESID 35 (T): H 8.168 8.168 7.886 0.282 RESID 36 (G): N 112.162 112.162 111.402 0.760 RESID 36 (G): C 172.464 172.464 172.826 -0.362 RESID 36 (G): CA 45.225 45.225 45.153 0.072 RESID 36 (G): H 8.759 8.759 8.082 0.677 RESID 37 (D): N 121.106 121.106 118.628 2.478 RESID 37 (D): HA 4.733 4.733 4.802 -0.069 RESID 37 (D): C 173.861 173.861 174.231 -0.370 RESID 37 (D): CA 52.159 52.159 52.029 0.130 RESID 37 (D): CB 44.573 44.573 43.717 0.856 RESID 37 (D): H 8.414 8.414 7.501 0.913 RESID 38 (W): N 115.206 115.206 119.064 -3.858 RESID 38 (W): HA 5.107 5.107 5.022 0.085 RESID 38 (W): C 177.125 177.125 177.737 -0.612 RESID 38 (W): CA 54.889 54.889 56.276 -1.387 RESID 38 (W): CB 31.592 31.592 31.091 0.501 RESID 38 (W): H 8.016 8.016 8.373 -0.357 RESID 39 (I): N 123.723 123.723 123.034 0.689 RESID 39 (I): HA 3.512 3.512 3.550 -0.038 RESID 39 (I): C 177.199 177.199 175.721 1.478 RESID 39 (I): CA 60.467 60.467 60.346 0.121 RESID 39 (I): CB 38.133 38.133 36.704 1.429 RESID 39 (I): H 10.079 10.079 9.269 0.810 RESID 40 (P): HA 4.600 4.600 4.927 -0.327 RESID 40 (P): C 174.997 174.997 177.357 -2.360 RESID 40 (P): CA 62.511 62.511 62.308 0.203 RESID 40 (P): CB 27.857 27.857 29.806 -1.949 RESID 41 (F): N 118.808 118.808 119.531 -0.723 RESID 41 (F): HA 3.737 3.737 4.204 -0.467 RESID 41 (F): C 175.891 175.891 176.923 -1.032 RESID 41 (F): CA 60.911 60.911 62.347 -1.436 RESID 41 (F): CB 38.412 38.412 37.442 0.970 RESID 41 (F): H 7.647 7.647 7.787 -0.140 RESID 42 (K): N 123.543 123.543 118.849 4.694 RESID 42 (K): HA 4.763 4.763 4.263 0.500 RESID 42 (K): C 181.828 181.828 178.645 3.183 RESID 42 (K): CA 58.959 58.959 57.171 1.788 RESID 42 (K): CB 31.599 31.599 31.209 0.390 RESID 42 (K): H 7.387 7.387 7.304 0.083 RESID 43 (Q): N 123.171 123.171 118.662 4.509 RESID 43 (Q): HA 3.896 3.896 4.027 -0.131 RESID 43 (Q): C 178.167 178.167 177.907 0.260 RESID 43 (Q): CA 59.066 59.066 58.583 0.483 RESID 43 (Q): CB 27.702 27.702 28.373 -0.671 RESID 43 (Q): H 8.567 8.567 7.748 0.819 RESID 44 (L): N 116.472 116.472 118.391 -1.919 RESID 44 (L): HA 4.255 4.255 4.189 0.066 RESID 44 (L): C 176.103 176.103 178.081 -1.978 RESID 44 (L): CA 55.308 55.308 56.166 -0.858 RESID 44 (L): CB 41.374 41.374 42.835 -1.461 RESID 44 (L): H 7.544 7.544 8.351 -0.807 RESID 45 (G): N 104.932 104.932 105.096 -0.164 RESID 45 (G): C 173.844 173.844 174.499 -0.655 RESID 45 (G): CA 44.826 44.826 44.372 0.454 RESID 45 (G): H 7.741 7.741 7.732 0.009 RESID 46 (Y): N 119.946 119.946 120.943 -0.997 RESID 46 (Y): HA 4.839 4.839 4.765 0.074 RESID 46 (Y): C 174.575 174.575 175.248 -0.673 RESID 46 (Y): CA 56.349 56.349 56.333 0.016 RESID 46 (Y): CB 41.464 41.464 38.198 3.266 RESID 46 (Y): H 8.332 8.332 8.169 0.163 RESID 47 (P): HA 4.556 4.556 4.453 0.103 RESID 47 (P): C 177.125 177.125 176.816 0.309 RESID 47 (P): CA 64.115 64.115 64.760 -0.645 RESID 47 (P): CB 32.152 32.152 31.930 0.222 RESID 48 (T): N 105.643 105.643 107.375 -1.732 RESID 48 (T): HA 4.129 4.129 4.390 -0.261 RESID 48 (T): C 173.270 173.270 174.498 -1.228 RESID 48 (T): CA 58.738 58.738 59.906 -1.168 RESID 48 (T): CB 73.254 73.254 71.362 1.892 RESID 48 (T): H 6.939 6.939 7.541 -0.602 RESID 49 (L): N 121.743 121.743 122.739 -0.996 RESID 49 (L): HA 3.325 3.325 3.792 -0.467 RESID 49 (L): C 178.195 178.195 178.678 -0.483 RESID 49 (L): CA 57.551 57.551 57.724 -0.173 RESID 49 (L): CB 40.517 40.517 40.510 0.007 RESID 49 (L): H 7.849 7.849 8.107 -0.258 RESID 50 (E): N 118.706 118.706 118.639 0.067 RESID 50 (E): HA 3.411 3.411 3.880 -0.469 RESID 50 (E): C 176.853 176.853 178.494 -1.641 RESID 50 (E): CA 60.720 60.720 59.411 1.309 RESID 50 (E): CB 28.696 28.696 28.735 -0.039 RESID 50 (E): H 8.981 8.981 8.748 0.233 RESID 51 (A): N 119.673 119.673 122.667 -2.994 RESID 51 (A): HA 3.885 3.885 4.029 -0.144 RESID 51 (A): C 180.232 180.232 179.396 0.836 RESID 51 (A): CA 55.127 55.127 55.013 0.114 RESID 51 (A): CB 18.345 18.345 18.481 -0.136 RESID 51 (A): H 8.001 8.001 7.559 0.442 RESID 52 (Y): N 117.474 117.474 120.096 -2.622 RESID 52 (Y): HA 2.898 2.898 3.282 -0.384 RESID 52 (Y): C 178.563 178.563 177.060 1.503 RESID 52 (Y): CA 59.876 59.876 61.124 -1.248 RESID 52 (Y): CB 37.365 37.365 38.251 -0.886 RESID 52 (Y): H 7.218 7.218 7.945 -0.727 RESID 53 (L): N 121.106 121.106 117.366 3.740 RESID 53 (L): HA 3.221 3.221 3.739 -0.518 RESID 53 (L): C 179.706 179.706 179.265 0.441 RESID 53 (L): CA 57.334 57.334 57.410 -0.076 RESID 53 (L): CB 40.788 40.788 41.766 -0.978 RESID 53 (L): H 8.440 8.440 7.918 0.522 RESID 54 (R): N 116.303 116.303 120.129 -3.826 RESID 54 (R): HA 3.722 3.722 4.007 -0.285 RESID 54 (R): C 176.071 176.071 177.848 -1.777 RESID 54 (R): CA 58.463 58.463 58.657 -0.194 RESID 54 (R): CB 29.735 29.735 29.930 -0.195 RESID 54 (R): H 7.998 7.998 8.625 -0.627 RESID 55 (S): N 115.365 115.365 113.696 1.669 RESID 55 (S): HA 4.357 4.357 4.363 -0.006 RESID 55 (S): C 173.970 173.970 174.121 -0.151 RESID 55 (S): CA 59.762 59.762 60.189 -0.427 RESID 55 (S): CB 63.886 63.886 63.312 0.574 RESID 55 (S): H 7.491 7.491 7.546 -0.055 RESID 56 (V): N 113.059 113.059 120.841 -7.782 RESID 56 (V): HA 5.090 5.090 4.627 0.463 RESID 56 (V): C 174.276 174.276 173.924 0.352 RESID 56 (V): CA 58.444 58.444 58.810 -0.366 RESID 56 (V): CB 31.559 31.559 32.671 -1.112 RESID 56 (V): H 6.729 6.729 7.176 -0.447 RESID 57 (P): HA 4.902 4.902 4.766 0.136 RESID 57 (P): C 177.563 177.563 177.329 0.234 RESID 57 (P): CA 64.541 64.541 64.504 0.037 RESID 57 (P): CB 31.768 31.768 31.648 0.120 RESID 58 (A): N 120.004 120.004 120.130 -0.126 RESID 58 (A): HA 4.327 4.327 4.280 0.047 RESID 58 (A): C 177.191 177.191 177.864 -0.673 RESID 58 (A): CA 52.795 52.795 53.584 -0.789 RESID 58 (A): CB 18.427 18.427 19.324 -0.897 RESID 58 (A): H 8.397 8.397 8.064 0.333 RESID 59 (V): N 116.635 116.635 113.015 3.620 RESID 59 (V): HA 4.032 4.032 4.439 -0.407 RESID 59 (V): C 174.238 174.238 175.039 -0.801 RESID 59 (V): CA 63.741 63.741 63.043 0.698 RESID 59 (V): CB 34.115 34.115 34.838 -0.723 RESID 59 (V): H 8.080 8.080 7.695 0.385 RESID 60 (V): N 117.153 117.153 119.188 -2.035 RESID 60 (V): HA 4.911 4.911 4.677 0.234 RESID 60 (V): C 172.258 172.258 173.830 -1.572 RESID 60 (V): CA 59.006 59.006 60.436 -1.430 RESID 60 (V): CB 35.461 35.461 36.155 -0.694 RESID 60 (V): H 7.791 7.791 8.170 -0.379 RESID 61 (R): N 129.658 129.658 121.984 7.674 RESID 61 (R): HA 4.727 4.727 4.961 -0.234 RESID 61 (R): C 174.437 174.437 173.743 0.694 RESID 61 (R): CA 54.117 54.117 55.004 -0.887 RESID 61 (R): CB 32.754 32.754 34.710 -1.956 RESID 61 (R): H 9.208 9.208 8.946 0.262 RESID 62 (I): N 125.775 125.775 117.931 7.844 RESID 62 (I): HA 4.917 4.917 5.354 -0.437 RESID 62 (I): C 175.842 175.842 174.699 1.143 RESID 62 (I): CA 59.545 59.545 59.701 -0.156 RESID 62 (I): CB 39.645 39.645 42.354 -2.709 RESID 62 (I): H 8.736 8.736 8.315 0.421 RESID 63 (E): N 127.114 127.114 122.941 4.173 RESID 63 (E): HA 4.677 4.677 4.737 -0.060 RESID 63 (E): C 174.409 174.409 175.280 -0.871 RESID 63 (E): CA 54.791 54.791 54.800 -0.009 RESID 63 (E): CB 33.078 33.078 31.555 1.523 RESID 63 (E): H 9.197 9.197 9.089 0.108 RESID 64 (A): N 127.913 127.913 129.689 -1.776 RESID 64 (A): HA 5.026 5.026 4.629 0.397 RESID 64 (A): C 177.717 177.717 177.202 0.515 RESID 64 (A): CA 51.070 51.070 51.688 -0.618 RESID 64 (A): CB 19.550 19.550 19.078 0.472 RESID 64 (A): H 8.779 8.779 8.596 0.183 RESID 65 (S): N 119.364 119.364 119.548 -0.184 RESID 65 (S): HA 4.665 4.665 4.513 0.152 RESID 65 (S): C 176.518 176.518 176.692 -0.174 RESID 65 (S): CA 57.096 57.096 57.261 -0.165 RESID 65 (S): CB 65.234 65.234 64.312 0.922 RESID 65 (S): H 8.951 8.951 8.639 0.312 RESID 66 (R): N 123.143 123.143 125.550 -2.407 RESID 66 (R): HA 4.153 4.153 4.215 -0.062 RESID 66 (R): C 177.356 177.356 176.808 0.548 RESID 66 (R): CA 58.973 58.973 58.338 0.635 RESID 66 (R): CB 29.659 29.659 29.659 0.000 RESID 66 (R): H 9.075 9.075 8.942 0.133 RESID 67 (S): N 112.081 112.081 115.211 -3.130 RESID 67 (S): HA 4.416 4.416 4.368 0.048 RESID 67 (S): C 175.146 175.146 175.557 -0.411 RESID 67 (S): CA 58.413 58.413 58.727 -0.314 RESID 67 (S): CB 63.477 63.477 63.620 -0.143 RESID 67 (S): H 8.083 8.083 7.839 0.244 RESID 68 (G): N 110.519 110.519 108.575 1.944 RESID 68 (G): C 174.116 174.116 174.231 -0.115 RESID 68 (G): CA 45.114 45.114 45.151 -0.037 RESID 68 (G): H 7.974 7.974 7.881 0.093 RESID 69 (E): N 120.663 120.663 121.333 -0.670 RESID 69 (E): HA 4.289 4.289 4.496 -0.207 RESID 69 (E): C 175.352 175.352 175.525 -0.173 RESID 69 (E): CA 56.082 56.082 55.497 0.585 RESID 69 (E): CB 30.517 30.517 30.781 -0.264 RESID 69 (E): H 7.630 7.630 8.164 -0.534 RESID 70 (I): N 125.775 125.775 120.765 5.010 RESID 70 (I): HA 4.367 4.367 4.908 -0.541 RESID 70 (I): C 174.613 174.613 173.779 0.834 RESID 70 (I): CA 60.876 60.876 59.335 1.541 RESID 70 (I): CB 37.465 37.465 41.631 -4.166 RESID 70 (I): H 8.753 8.753 8.228 0.525 RESID 71 (V): N 128.300 128.300 127.340 0.960 RESID 71 (V): HA 4.153 4.153 4.545 -0.392 RESID 71 (V): C 173.544 173.544 175.216 -1.672 RESID 71 (V): CA 61.736 61.736 59.980 1.756 RESID 71 (V): CB 33.763 33.763 33.459 0.304 RESID 71 (V): H 8.724 8.724 8.657 0.067 RESID 72 (C): N 122.823 122.823 125.337 -2.514 RESID 72 (C): HA 4.948 4.948 5.037 -0.089 RESID 72 (C): C 173.200 173.200 174.255 -1.055 RESID 72 (C): CA 57.176 57.176 57.048 0.128 RESID 72 (C): CB 29.712 29.712 28.768 0.944 RESID 72 (C): H 8.200 8.200 8.806 -0.606 RESID 73 (Y): N 119.584 119.584 119.062 0.522 RESID 73 (Y): HA 5.013 5.013 4.729 0.284 RESID 73 (Y): C 175.779 175.779 174.759 1.020 RESID 73 (Y): CA 56.289 56.289 57.118 -0.829 RESID 73 (Y): CB 42.505 42.505 43.060 -0.555 RESID 73 (Y): H 9.265 9.265 9.301 -0.036 RESID 74 (A): N 122.844 122.844 121.859 0.985 RESID 74 (A): HA 4.423 4.423 4.546 -0.123 RESID 74 (A): C 177.907 177.907 175.607 2.300 RESID 74 (A): CA 52.151 52.151 51.654 0.497 RESID 74 (A): CB 18.915 18.915 20.554 -1.639 RESID 74 (A): H 9.145 9.145 8.904 0.241 RESID 75 (V): N 123.434 123.434 117.580 5.854 RESID 75 (V): HA 3.826 3.826 4.328 -0.502 RESID 75 (V): C 174.995 174.995 174.882 0.113 RESID 75 (V): CA 63.379 63.379 62.888 0.491 RESID 75 (V): CB 32.715 32.715 35.391 -2.676 RESID 75 (V): H 7.894 7.894 8.368 -0.474 N HA C CA CB H RESID 3 (E): 0.462 0.210 -1.061 -1.961 -0.872 -0.384 RESID 4 (A): 0.644 -0.258 1.054 0.598 0.564 0.329 RESID 5 (D): -2.063 -0.061 -0.222 -0.174 -0.399 -0.216 RESID 6 (L): 1.079 0.061 0.039 -0.338 -0.503 -0.673 RESID 7 (V): 3.441 0.152 0.353 -0.767 1.194 -0.177 RESID 8 (S): -5.501 -0.205 -0.428 -0.333 -1.426 -0.331 RESID 9 (K): -0.064 0.037 1.186 0.323 0.431 -0.590 RESID 10 (M): 0.890 0.274 -0.124 -2.018 -1.094 0.040 RESID 11 (L): -0.243 0.080 0.552 -0.954 0.369 0.593 RESID 12 (R): -1.216 -0.029 -0.421 1.200 0.177 -0.268 RESID 13 (A): -1.528 0.109 1.466 0.343 -0.593 -0.590 RESID 14 (V): -0.389 0.506 0.625 -1.903 0.698 0.244 RESID 15 (L): 1.536 0.044 0.811 0.815 0.568 0.385 RESID 16 (Q): 0.538 -0.083 -1.858 0.207 -0.061 0.371 RESID 17 (S): -6.051 0.047 -2.876 -2.018 -0.049 -0.565 RESID 18 (H): 1.133 0.060 -0.556 1.473 1.547 -0.635 RESID 19 (K): 2.856 0.012 0.191 1.072 0.311 1.123 RESID 20 (N): -0.743 0.396 -1.151 -0.703 -0.433 0.662 RESID 21 (G): -1.066 ----- -0.262 0.266 ----- -0.163 RESID 22 (I): 2.047 -0.370 0.284 0.214 1.113 0.610 RESID 23 (V): 1.899 0.165 0.110 0.228 -0.253 0.113 RESID 24 (L): 3.829 -0.359 -1.086 1.717 0.285 0.472 RESID 25 (P): ----- 0.111 -1.406 0.044 0.512 ----- RESID 26 (R): -4.129 0.390 -1.006 -3.298 1.009 0.074 RESID 27 (L): 1.138 -0.121 -0.578 0.819 1.033 -0.762 RESID 28 (Q): -0.260 0.673 -0.184 0.595 -0.556 1.406 RESID 29 (G): -2.668 ----- 0.991 -0.015 ----- 0.484 RESID 30 (E): -1.540 0.067 0.420 0.594 -0.274 -0.217 RESID 31 (Y): 1.160 0.035 1.154 0.626 0.989 0.235 RESID 32 (R): 3.757 0.387 1.217 -0.239 -0.242 0.785 RESID 33 (S): 0.331 -0.027 -0.654 0.813 -0.239 0.120 RESID 34 (L): -3.595 0.137 0.137 0.019 0.654 -0.331 RESID 35 (T): -2.108 0.070 0.358 0.193 2.025 0.282 RESID 36 (G): 0.760 ----- -0.362 0.072 ----- 0.677 RESID 37 (D): 2.478 -0.069 -0.370 0.130 0.856 0.913 RESID 38 (W): -3.858 0.085 -0.612 -1.387 0.501 -0.357 RESID 39 (I): 0.689 -0.038 1.478 0.121 1.429 0.810 RESID 40 (P): ----- -0.327 -2.360 0.203 -1.949 ----- RESID 41 (F): -0.723 -0.467 -1.032 -1.436 0.970 -0.140 RESID 42 (K): 4.694 0.500 3.183 1.788 0.390 0.083 RESID 43 (Q): 4.509 -0.131 0.260 0.483 -0.671 0.819 RESID 44 (L): -1.919 0.066 -1.978 -0.858 -1.461 -0.807 RESID 45 (G): -0.164 ----- -0.655 0.454 ----- 0.009 RESID 46 (Y): -0.997 0.074 -0.673 0.016 3.266 0.163 RESID 47 (P): ----- 0.103 0.309 -0.645 0.222 ----- RESID 48 (T): -1.732 -0.261 -1.228 -1.168 1.892 -0.602 RESID 49 (L): -0.996 -0.467 -0.483 -0.173 0.007 -0.258 RESID 50 (E): 0.067 -0.469 -1.641 1.309 -0.039 0.233 RESID 51 (A): -2.994 -0.144 0.836 0.114 -0.136 0.442 RESID 52 (Y): -2.622 -0.384 1.503 -1.248 -0.886 -0.727 RESID 53 (L): 3.740 -0.518 0.441 -0.076 -0.978 0.522 RESID 54 (R): -3.826 -0.285 -1.777 -0.194 -0.195 -0.627 RESID 55 (S): 1.669 -0.006 -0.151 -0.427 0.574 -0.055 RESID 56 (V): -7.782 0.463 0.352 -0.366 -1.112 -0.447 RESID 57 (P): ----- 0.136 0.234 0.037 0.120 ----- RESID 58 (A): -0.126 0.047 -0.673 -0.789 -0.897 0.333 RESID 59 (V): 3.620 -0.407 -0.801 0.698 -0.723 0.385 RESID 60 (V): -2.035 0.234 -1.572 -1.430 -0.694 -0.379 RESID 61 (R): 7.674 -0.234 0.694 -0.887 -1.956 0.262 RESID 62 (I): 7.844 -0.437 1.143 -0.156 -2.709 0.421 RESID 63 (E): 4.173 -0.060 -0.871 -0.009 1.523 0.108 RESID 64 (A): -1.776 0.397 0.515 -0.618 0.472 0.183 RESID 65 (S): -0.184 0.152 -0.174 -0.165 0.922 0.312 RESID 66 (R): -2.407 -0.062 0.548 0.635 0.000 0.133 RESID 67 (S): -3.130 0.048 -0.411 -0.314 -0.143 0.244 RESID 68 (G): 1.944 ----- -0.115 -0.037 ----- 0.093 RESID 69 (E): -0.670 -0.207 -0.173 0.585 -0.264 -0.534 RESID 70 (I): 5.010 -0.541 0.834 1.541 -4.166 0.525 RESID 71 (V): 0.960 -0.392 -1.672 1.756 0.304 0.067 RESID 72 (C): -2.514 -0.089 -1.055 0.128 0.944 -0.606 RESID 73 (Y): 0.522 0.284 1.020 -0.829 -0.555 -0.036 RESID 74 (A): 0.985 -0.123 2.300 0.497 -1.639 0.241 RESID 75 (V): 5.854 -0.502 0.113 0.491 -2.676 -0.474 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 70 Average Difference: -0.186 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 79 Average Difference: -0.024 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 74 Average Difference: 0.112 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 74 Average Difference: 0.047 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 69 Average Difference: 0.051 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 70 Average Difference: -0.064 +/- 0.489 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 121.931 2.976 RESID 2 (L): HA 4.299 4.299 4.432 -0.133 RESID 2 (L): C 177.892 177.892 177.940 -0.048 RESID 2 (L): CA 55.749 55.749 54.592 1.157 RESID 2 (L): CB 42.001 42.001 42.634 -0.633 RESID 2 (L): H 8.636 8.636 8.574 0.062 RESID 3 (E): N 122.649 122.649 122.404 0.245 RESID 3 (E): HA 4.172 4.172 3.977 0.195 RESID 3 (E): C 177.481 177.481 178.473 -0.992 RESID 3 (E): CA 58.106 58.106 60.000 -1.894 RESID 3 (E): CB 28.874 28.874 29.767 -0.893 RESID 3 (E): H 8.594 8.594 9.005 -0.411 RESID 4 (A): N 121.929 121.929 121.427 0.502 RESID 4 (A): HA 3.944 3.944 4.198 -0.254 RESID 4 (A): C 180.419 180.419 179.319 1.100 RESID 4 (A): CA 55.686 55.686 55.053 0.633 RESID 4 (A): CB 18.587 18.587 18.031 0.556 RESID 4 (A): H 8.744 8.744 8.376 0.368 RESID 5 (D): N 117.514 117.514 119.749 -2.235 RESID 5 (D): HA 4.482 4.482 4.497 -0.015 RESID 5 (D): C 178.010 178.010 178.170 -0.160 RESID 5 (D): CA 56.603 56.603 56.806 -0.203 RESID 5 (D): CB 40.353 40.353 40.667 -0.314 RESID 5 (D): H 8.071 8.071 8.268 -0.197 RESID 6 (L): N 122.640 122.640 121.528 1.112 RESID 6 (L): HA 4.165 4.165 4.025 0.140 RESID 6 (L): C 178.699 178.699 178.773 -0.074 RESID 6 (L): CA 57.986 57.986 57.953 0.033 RESID 6 (L): CB 41.675 41.675 42.214 -0.539 RESID 6 (L): H 7.713 7.713 8.247 -0.534 RESID 7 (V): N 119.303 119.303 114.920 4.383 RESID 7 (V): HA 4.025 4.025 3.728 0.297 RESID 7 (V): C 178.570 178.570 177.960 0.610 RESID 7 (V): CA 65.683 65.683 66.832 -1.149 RESID 7 (V): CB 31.841 31.841 31.473 0.368 RESID 7 (V): H 8.115 8.115 8.298 -0.183 RESID 8 (S): N 113.146 113.146 118.563 -5.417 RESID 8 (S): HA 4.042 4.042 4.287 -0.245 RESID 8 (S): C 176.364 176.364 176.733 -0.369 RESID 8 (S): CA 62.600 62.600 62.741 -0.141 RESID 8 (S): CB 61.596 61.596 63.153 -1.557 RESID 8 (S): H 7.796 7.796 8.217 -0.421 RESID 9 (K): N 121.690 121.690 121.939 -0.249 RESID 9 (K): HA 4.044 4.044 3.982 0.062 RESID 9 (K): C 180.048 180.048 178.819 1.229 RESID 9 (K): CA 60.002 60.002 59.751 0.251 RESID 9 (K): CB 32.839 32.839 32.389 0.450 RESID 9 (K): H 7.754 7.754 8.322 -0.568 RESID 10 (M): N 119.794 119.794 118.905 0.889 RESID 10 (M): HA 4.420 4.420 4.133 0.287 RESID 10 (M): C 178.151 178.151 178.312 -0.161 RESID 10 (M): CA 57.095 57.095 59.130 -2.035 RESID 10 (M): CB 31.599 31.599 32.694 -1.095 RESID 10 (M): H 8.451 8.451 8.375 0.076 RESID 11 (L): N 122.035 122.035 122.225 -0.190 RESID 11 (L): HA 4.207 4.207 4.127 0.080 RESID 11 (L): C 178.526 178.526 177.988 0.538 RESID 11 (L): CA 58.178 58.178 59.115 -0.937 RESID 11 (L): CB 42.148 42.148 41.774 0.374 RESID 11 (L): H 9.301 9.301 8.672 0.629 RESID 12 (R): N 118.150 118.150 119.344 -1.194 RESID 12 (R): HA 3.839 3.839 3.864 -0.025 RESID 12 (R): C 177.951 177.951 178.394 -0.443 RESID 12 (R): CA 60.500 60.500 59.292 1.208 RESID 12 (R): CB 29.966 29.966 29.817 0.149 RESID 12 (R): H 8.248 8.248 8.486 -0.238 RESID 13 (A): N 120.291 120.291 121.979 -1.688 RESID 13 (A): HA 4.150 4.150 4.030 0.120 RESID 13 (A): C 181.072 181.072 179.618 1.454 RESID 13 (A): CA 55.371 55.371 55.053 0.318 RESID 13 (A): CB 17.845 17.845 18.516 -0.671 RESID 13 (A): H 7.587 7.587 8.143 -0.556 RESID 14 (V): N 119.183 119.183 119.042 0.141 RESID 14 (V): HA 3.858 3.858 3.270 0.588 RESID 14 (V): C 178.531 178.531 177.967 0.564 RESID 14 (V): CA 65.552 65.552 66.824 -1.272 RESID 14 (V): CB 32.190 32.190 31.631 0.559 RESID 14 (V): H 8.324 8.324 8.048 0.276 RESID 15 (L): N 120.498 120.498 118.744 1.754 RESID 15 (L): HA 3.985 3.985 3.952 0.033 RESID 15 (L): C 179.935 179.935 178.974 0.961 RESID 15 (L): CA 58.474 58.474 57.656 0.818 RESID 15 (L): CB 41.885 41.885 41.491 0.394 RESID 15 (L): H 8.388 8.388 7.984 0.404 RESID 16 (Q): N 117.835 117.835 117.216 0.619 RESID 16 (Q): HA 3.981 3.981 4.081 -0.100 RESID 16 (Q): C 177.304 177.304 178.684 -1.380 RESID 16 (Q): CA 58.668 58.668 58.153 0.515 RESID 16 (Q): CB 28.274 28.274 28.503 -0.229 RESID 16 (Q): H 8.689 8.689 8.235 0.454 RESID 17 (S): N 111.043 111.043 115.023 -3.980 RESID 17 (S): HA 4.386 4.386 4.355 0.031 RESID 17 (S): C 173.630 173.630 176.131 -2.501 RESID 17 (S): CA 59.252 59.252 60.793 -1.541 RESID 17 (S): CB 63.600 63.600 63.792 -0.192 RESID 17 (S): H 7.461 7.461 7.942 -0.481 RESID 18 (H): N 121.324 121.324 120.059 1.265 RESID 18 (H): HA 4.824 4.824 4.852 -0.028 RESID 18 (H): C 174.835 174.835 175.034 -0.199 RESID 18 (H): CA 54.386 54.386 52.661 1.725 RESID 18 (H): CB 28.657 28.657 27.734 0.923 RESID 18 (H): H 7.692 7.692 8.053 -0.361 RESID 19 (K): N 123.925 123.925 121.502 2.423 RESID 19 (K): HA 4.161 4.161 4.243 -0.082 RESID 19 (K): C 177.562 177.562 177.893 -0.331 RESID 19 (K): CA 59.316 59.316 58.243 1.073 RESID 19 (K): CB 32.202 32.202 31.888 0.314 RESID 19 (K): H 8.809 8.809 7.819 0.990 RESID 20 (N): N 115.473 115.473 116.713 -1.240 RESID 20 (N): HA 5.073 5.073 4.710 0.363 RESID 20 (N): C 174.783 174.783 175.805 -1.022 RESID 20 (N): CA 52.835 52.835 53.434 -0.599 RESID 20 (N): CB 38.540 38.540 39.067 -0.527 RESID 20 (N): H 8.784 8.784 8.211 0.573 RESID 21 (G): N 107.402 107.402 108.379 -0.977 RESID 21 (G): C 172.572 172.572 172.821 -0.249 RESID 21 (G): CA 44.739 44.739 44.435 0.304 RESID 21 (G): H 7.743 7.743 7.871 -0.128 RESID 22 (I): N 117.796 117.796 115.990 1.806 RESID 22 (I): HA 4.272 4.272 4.651 -0.379 RESID 22 (I): C 175.452 175.452 174.963 0.489 RESID 22 (I): CA 59.468 59.468 59.268 0.200 RESID 22 (I): CB 41.833 41.833 40.656 1.177 RESID 22 (I): H 8.509 8.509 7.978 0.531 RESID 23 (V): N 124.597 124.597 122.534 2.063 RESID 23 (V): HA 4.585 4.585 4.392 0.193 RESID 23 (V): C 177.566 177.566 177.541 0.025 RESID 23 (V): CA 62.227 62.227 62.026 0.201 RESID 23 (V): CB 31.945 31.945 32.196 -0.251 RESID 23 (V): H 8.524 8.524 8.383 0.141 RESID 24 (L): N 124.858 124.858 121.249 3.609 RESID 24 (L): HA 4.011 4.011 4.319 -0.308 RESID 24 (L): C 175.569 175.569 176.618 -1.049 RESID 24 (L): CA 60.394 60.394 58.738 1.656 RESID 24 (L): CB 39.402 39.402 39.065 0.337 RESID 24 (L): H 8.816 8.816 8.575 0.241 RESID 25 (P): HA 4.401 4.401 4.347 0.054 RESID 25 (P): C 177.600 177.600 179.232 -1.632 RESID 25 (P): CA 65.549 65.549 65.082 0.467 RESID 25 (P): CB 31.458 31.458 31.219 0.239 RESID 26 (R): N 115.136 115.136 119.264 -4.128 RESID 26 (R): HA 4.511 4.511 4.109 0.402 RESID 26 (R): C 177.152 177.152 178.180 -1.028 RESID 26 (R): CA 55.853 55.853 59.203 -3.349 RESID 26 (R): CB 30.981 30.981 29.940 1.041 RESID 26 (R): H 7.869 7.869 7.808 0.061 RESID 27 (L): N 122.984 122.984 121.407 1.577 RESID 27 (L): HA 3.842 3.842 3.965 -0.123 RESID 27 (L): C 177.872 177.872 178.477 -0.605 RESID 27 (L): CA 59.458 59.458 58.625 0.833 RESID 27 (L): CB 42.326 42.326 41.373 0.953 RESID 27 (L): H 7.870 7.870 8.584 -0.714 RESID 28 (Q): N 117.382 117.382 118.078 -0.696 RESID 28 (Q): HA 4.689 4.689 3.996 0.693 RESID 28 (Q): C 178.888 178.888 179.008 -0.120 RESID 28 (Q): CA 60.243 60.243 59.307 0.936 RESID 28 (Q): CB 27.811 27.811 28.545 -0.734 RESID 28 (Q): H 9.217 9.217 7.838 1.379 RESID 29 (G): N 105.066 105.066 107.899 -2.833 RESID 29 (G): C 177.579 177.579 176.464 1.115 RESID 29 (G): CA 47.254 47.254 47.295 -0.042 RESID 29 (G): H 8.680 8.680 8.191 0.489 RESID 30 (E): N 121.593 121.593 122.962 -1.369 RESID 30 (E): HA 4.274 4.274 4.206 0.068 RESID 30 (E): C 179.316 179.316 178.882 0.434 RESID 30 (E): CA 59.068 59.068 58.503 0.565 RESID 30 (E): CB 29.077 29.077 29.364 -0.287 RESID 30 (E): H 8.063 8.063 8.212 -0.149 RESID 31 (Y): N 123.143 123.143 122.026 1.117 RESID 31 (Y): HA 4.083 4.083 4.052 0.031 RESID 31 (Y): C 178.379 178.379 177.236 1.143 RESID 31 (Y): CA 62.406 62.406 61.754 0.652 RESID 31 (Y): CB 39.405 39.405 38.421 0.984 RESID 31 (Y): H 9.063 9.063 8.747 0.316 RESID 32 (R): N 123.458 123.458 119.716 3.742 RESID 32 (R): HA 4.281 4.281 3.884 0.397 RESID 32 (R): C 180.186 180.186 178.967 1.219 RESID 32 (R): CA 58.908 58.908 59.128 -0.220 RESID 32 (R): CB 29.708 29.708 29.981 -0.273 RESID 32 (R): H 9.321 9.321 8.576 0.745 RESID 33 (S): N 116.071 116.071 115.757 0.314 RESID 33 (S): HA 4.048 4.048 4.074 -0.026 RESID 33 (S): C 175.063 175.063 175.719 -0.656 RESID 33 (S): CA 61.856 61.856 61.050 0.806 RESID 33 (S): CB 62.779 62.779 63.013 -0.234 RESID 33 (S): H 8.078 8.078 7.950 0.128 RESID 34 (L): N 118.571 118.571 122.379 -3.808 RESID 34 (L): HA 4.342 4.342 4.212 0.130 RESID 34 (L): C 178.400 178.400 178.405 -0.005 RESID 34 (L): CA 57.073 57.073 57.306 -0.232 RESID 34 (L): CB 43.132 43.132 42.303 0.829 RESID 34 (L): H 7.167 7.167 7.512 -0.345 RESID 35 (T): N 106.425 106.425 109.532 -3.107 RESID 35 (T): HA 4.163 4.163 4.099 0.064 RESID 35 (T): C 176.259 176.259 176.006 0.253 RESID 35 (T): CA 62.637 62.637 62.717 -0.080 RESID 35 (T): CB 71.659 71.659 69.716 1.943 RESID 35 (T): H 8.168 8.168 7.889 0.279 RESID 36 (G): N 112.162 112.162 112.263 -0.101 RESID 36 (G): C 172.464 172.464 172.761 -0.297 RESID 36 (G): CA 45.225 45.225 45.176 0.049 RESID 36 (G): H 8.759 8.759 8.158 0.601 RESID 37 (D): N 121.106 121.106 118.227 2.879 RESID 37 (D): HA 4.733 4.733 4.712 0.021 RESID 37 (D): C 173.861 173.861 174.004 -0.143 RESID 37 (D): CA 52.159 52.159 51.737 0.422 RESID 37 (D): CB 44.573 44.573 43.646 0.927 RESID 37 (D): H 8.414 8.414 7.495 0.919 RESID 38 (W): N 115.206 115.206 120.638 -5.432 RESID 38 (W): HA 5.107 5.107 4.871 0.236 RESID 38 (W): C 177.125 177.125 176.435 0.690 RESID 38 (W): CA 54.889 54.889 56.269 -1.380 RESID 38 (W): CB 31.592 31.592 30.555 1.036 RESID 38 (W): H 8.016 8.016 8.245 -0.229 RESID 39 (I): N 123.723 123.723 121.849 1.874 RESID 39 (I): HA 3.512 3.512 3.685 -0.173 RESID 39 (I): C 177.199 177.199 175.800 1.399 RESID 39 (I): CA 60.467 60.467 59.907 0.560 RESID 39 (I): CB 38.133 38.133 37.581 0.552 RESID 39 (I): H 10.079 10.079 8.484 1.595 RESID 40 (P): HA 4.600 4.600 4.787 -0.187 RESID 40 (P): C 174.997 174.997 176.831 -1.834 RESID 40 (P): CA 62.511 62.511 62.345 0.166 RESID 40 (P): CB 27.857 27.857 29.520 -1.663 RESID 41 (F): N 118.808 118.808 120.170 -1.362 RESID 41 (F): HA 3.737 3.737 4.233 -0.496 RESID 41 (F): C 175.891 175.891 176.783 -0.892 RESID 41 (F): CA 60.911 60.911 61.810 -0.899 RESID 41 (F): CB 38.412 38.412 37.594 0.818 RESID 41 (F): H 7.647 7.647 7.943 -0.296 RESID 42 (K): N 123.543 123.543 119.833 3.710 RESID 42 (K): HA 4.763 4.763 4.085 0.678 RESID 42 (K): C 181.828 181.828 178.665 3.163 RESID 42 (K): CA 58.959 58.959 58.577 0.382 RESID 42 (K): CB 31.599 31.599 31.556 0.043 RESID 42 (K): H 7.387 7.387 7.215 0.172 RESID 43 (Q): N 123.171 123.171 118.193 4.978 RESID 43 (Q): HA 3.896 3.896 4.010 -0.114 RESID 43 (Q): C 178.167 178.167 177.903 0.264 RESID 43 (Q): CA 59.066 59.066 58.419 0.647 RESID 43 (Q): CB 27.702 27.702 28.287 -0.585 RESID 43 (Q): H 8.567 8.567 7.901 0.666 RESID 44 (L): N 116.472 116.472 118.249 -1.777 RESID 44 (L): HA 4.255 4.255 4.256 -0.001 RESID 44 (L): C 176.103 176.103 178.019 -1.916 RESID 44 (L): CA 55.308 55.308 55.825 -0.517 RESID 44 (L): CB 41.374 41.374 42.952 -1.578 RESID 44 (L): H 7.544 7.544 8.209 -0.665 RESID 45 (G): N 104.932 104.932 104.101 0.831 RESID 45 (G): C 173.844 173.844 174.394 -0.550 RESID 45 (G): CA 44.826 44.826 44.440 0.386 RESID 45 (G): H 7.741 7.741 7.936 -0.195 RESID 46 (Y): N 119.946 119.946 121.097 -1.151 RESID 46 (Y): HA 4.839 4.839 4.854 -0.015 RESID 46 (Y): C 174.575 174.575 174.965 -0.390 RESID 46 (Y): CA 56.349 56.349 56.138 0.211 RESID 46 (Y): CB 41.464 41.464 38.454 3.010 RESID 46 (Y): H 8.332 8.332 8.022 0.310 RESID 47 (P): HA 4.556 4.556 4.536 0.020 RESID 47 (P): C 177.125 177.125 176.223 0.902 RESID 47 (P): CA 64.115 64.115 64.972 -0.857 RESID 47 (P): CB 32.152 32.152 31.912 0.240 RESID 48 (T): N 105.643 105.643 107.152 -1.509 RESID 48 (T): HA 4.129 4.129 4.299 -0.170 RESID 48 (T): C 173.270 173.270 174.680 -1.410 RESID 48 (T): CA 58.738 58.738 59.476 -0.738 RESID 48 (T): CB 73.254 73.254 71.538 1.716 RESID 48 (T): H 6.939 6.939 7.700 -0.761 RESID 49 (L): N 121.743 121.743 122.248 -0.505 RESID 49 (L): HA 3.325 3.325 3.810 -0.485 RESID 49 (L): C 178.195 178.195 178.688 -0.493 RESID 49 (L): CA 57.551 57.551 57.988 -0.437 RESID 49 (L): CB 40.517 40.517 40.917 -0.400 RESID 49 (L): H 7.849 7.849 8.248 -0.399 RESID 50 (E): N 118.706 118.706 118.824 -0.118 RESID 50 (E): HA 3.411 3.411 3.882 -0.471 RESID 50 (E): C 176.853 176.853 178.503 -1.650 RESID 50 (E): CA 60.720 60.720 59.398 1.322 RESID 50 (E): CB 28.696 28.696 28.756 -0.060 RESID 50 (E): H 8.981 8.981 8.740 0.241 RESID 51 (A): N 119.673 119.673 122.656 -2.983 RESID 51 (A): HA 3.885 3.885 4.028 -0.143 RESID 51 (A): C 180.232 180.232 179.401 0.831 RESID 51 (A): CA 55.127 55.127 55.020 0.107 RESID 51 (A): CB 18.345 18.345 18.473 -0.128 RESID 51 (A): H 8.001 8.001 7.793 0.208 RESID 52 (Y): N 117.474 117.474 120.221 -2.747 RESID 52 (Y): HA 2.898 2.898 3.291 -0.393 RESID 52 (Y): C 178.563 178.563 177.199 1.364 RESID 52 (Y): CA 59.876 59.876 61.156 -1.280 RESID 52 (Y): CB 37.365 37.365 38.221 -0.856 RESID 52 (Y): H 7.218 7.218 7.990 -0.772 RESID 53 (L): N 121.106 121.106 117.492 3.614 RESID 53 (L): HA 3.221 3.221 3.679 -0.458 RESID 53 (L): C 179.706 179.706 179.257 0.449 RESID 53 (L): CA 57.334 57.334 57.368 -0.034 RESID 53 (L): CB 40.788 40.788 41.695 -0.907 RESID 53 (L): H 8.440 8.440 7.914 0.526 RESID 54 (R): N 116.303 116.303 120.137 -3.834 RESID 54 (R): HA 3.722 3.722 3.998 -0.276 RESID 54 (R): C 176.071 176.071 177.816 -1.745 RESID 54 (R): CA 58.463 58.463 58.650 -0.187 RESID 54 (R): CB 29.735 29.735 29.908 -0.173 RESID 54 (R): H 7.998 7.998 8.612 -0.614 RESID 55 (S): N 115.365 115.365 113.506 1.859 RESID 55 (S): HA 4.357 4.357 4.387 -0.030 RESID 55 (S): C 173.970 173.970 174.162 -0.192 RESID 55 (S): CA 59.762 59.762 60.119 -0.357 RESID 55 (S): CB 63.886 63.886 63.346 0.540 RESID 55 (S): H 7.491 7.491 7.488 0.003 RESID 56 (V): N 113.059 113.059 119.790 -6.731 RESID 56 (V): HA 5.090 5.090 4.601 0.489 RESID 56 (V): C 174.276 174.276 173.956 0.320 RESID 56 (V): CA 58.444 58.444 58.830 -0.386 RESID 56 (V): CB 31.559 31.559 32.398 -0.839 RESID 56 (V): H 6.729 6.729 7.147 -0.418 RESID 57 (P): HA 4.902 4.902 4.704 0.198 RESID 57 (P): C 177.563 177.563 177.183 0.380 RESID 57 (P): CA 64.541 64.541 64.606 -0.065 RESID 57 (P): CB 31.768 31.768 31.721 0.047 RESID 58 (A): N 120.004 120.004 119.977 0.027 RESID 58 (A): HA 4.327 4.327 4.282 0.045 RESID 58 (A): C 177.191 177.191 177.896 -0.705 RESID 58 (A): CA 52.795 52.795 53.394 -0.599 RESID 58 (A): CB 18.427 18.427 19.417 -0.990 RESID 58 (A): H 8.397 8.397 8.221 0.176 RESID 59 (V): N 116.635 116.635 113.403 3.232 RESID 59 (V): HA 4.032 4.032 4.344 -0.312 RESID 59 (V): C 174.238 174.238 174.910 -0.672 RESID 59 (V): CA 63.741 63.741 62.892 0.849 RESID 59 (V): CB 34.115 34.115 34.760 -0.645 RESID 59 (V): H 8.080 8.080 7.640 0.440 RESID 60 (V): N 117.153 117.153 118.317 -1.164 RESID 60 (V): HA 4.911 4.911 4.727 0.184 RESID 60 (V): C 172.258 172.258 173.746 -1.488 RESID 60 (V): CA 59.006 59.006 60.169 -1.163 RESID 60 (V): CB 35.461 35.461 36.321 -0.860 RESID 60 (V): H 7.791 7.791 8.107 -0.316 RESID 61 (R): N 129.658 129.658 121.471 8.187 RESID 61 (R): HA 4.727 4.727 4.683 0.044 RESID 61 (R): C 174.437 174.437 173.652 0.785 RESID 61 (R): CA 54.117 54.117 55.376 -1.259 RESID 61 (R): CB 32.754 32.754 34.328 -1.574 RESID 61 (R): H 9.208 9.208 9.006 0.202 RESID 62 (I): N 125.775 125.775 117.817 7.958 RESID 62 (I): HA 4.917 4.917 5.342 -0.425 RESID 62 (I): C 175.842 175.842 174.622 1.220 RESID 62 (I): CA 59.545 59.545 59.804 -0.259 RESID 62 (I): CB 39.645 39.645 42.340 -2.695 RESID 62 (I): H 8.736 8.736 8.318 0.418 RESID 63 (E): N 127.114 127.114 122.951 4.163 RESID 63 (E): HA 4.677 4.677 4.742 -0.065 RESID 63 (E): C 174.409 174.409 175.276 -0.867 RESID 63 (E): CA 54.791 54.791 54.933 -0.142 RESID 63 (E): CB 33.078 33.078 32.187 0.891 RESID 63 (E): H 9.197 9.197 9.079 0.118 RESID 64 (A): N 127.913 127.913 130.043 -2.130 RESID 64 (A): HA 5.026 5.026 4.631 0.395 RESID 64 (A): C 177.717 177.717 177.260 0.457 RESID 64 (A): CA 51.070 51.070 51.711 -0.641 RESID 64 (A): CB 19.550 19.550 19.001 0.549 RESID 64 (A): H 8.779 8.779 8.625 0.154 RESID 65 (S): N 119.364 119.364 119.945 -0.581 RESID 65 (S): HA 4.665 4.665 4.480 0.185 RESID 65 (S): C 176.518 176.518 176.712 -0.194 RESID 65 (S): CA 57.096 57.096 56.891 0.205 RESID 65 (S): CB 65.234 65.234 64.326 0.909 RESID 65 (S): H 8.951 8.951 8.592 0.359 RESID 66 (R): N 123.143 123.143 125.639 -2.496 RESID 66 (R): HA 4.153 4.153 4.190 -0.037 RESID 66 (R): C 177.356 177.356 176.574 0.782 RESID 66 (R): CA 58.973 58.973 57.601 1.372 RESID 66 (R): CB 29.659 29.659 29.584 0.075 RESID 66 (R): H 9.075 9.075 8.905 0.170 RESID 67 (S): N 112.081 112.081 115.765 -3.684 RESID 67 (S): HA 4.416 4.416 4.412 0.004 RESID 67 (S): C 175.146 175.146 175.364 -0.218 RESID 67 (S): CA 58.413 58.413 58.260 0.153 RESID 67 (S): CB 63.477 63.477 63.521 -0.044 RESID 67 (S): H 8.083 8.083 7.718 0.365 RESID 68 (G): N 110.519 110.519 109.496 1.023 RESID 68 (G): C 174.116 174.116 173.539 0.577 RESID 68 (G): CA 45.114 45.114 45.290 -0.176 RESID 68 (G): H 7.974 7.974 7.831 0.143 RESID 69 (E): N 120.663 120.663 119.037 1.626 RESID 69 (E): HA 4.289 4.289 4.680 -0.391 RESID 69 (E): C 175.352 175.352 174.358 0.994 RESID 69 (E): CA 56.082 56.082 54.353 1.729 RESID 69 (E): CB 30.517 30.517 32.915 -2.398 RESID 69 (E): H 7.630 7.630 7.584 0.046 RESID 70 (I): N 125.775 125.775 121.924 3.851 RESID 70 (I): HA 4.367 4.367 4.929 -0.562 RESID 70 (I): C 174.613 174.613 173.629 0.984 RESID 70 (I): CA 60.876 60.876 59.486 1.390 RESID 70 (I): CB 37.465 37.465 41.290 -3.825 RESID 70 (I): H 8.753 8.753 8.457 0.296 RESID 71 (V): N 128.300 128.300 127.850 0.450 RESID 71 (V): HA 4.153 4.153 4.346 -0.193 RESID 71 (V): C 173.544 173.544 174.714 -1.170 RESID 71 (V): CA 61.736 61.736 60.740 0.996 RESID 71 (V): CB 33.763 33.763 33.685 0.078 RESID 71 (V): H 8.724 8.724 8.789 -0.065 RESID 72 (C): N 122.823 122.823 124.197 -1.374 RESID 72 (C): HA 4.948 4.948 5.021 -0.073 RESID 72 (C): C 173.200 173.200 173.715 -0.515 RESID 72 (C): CA 57.176 57.176 57.739 -0.563 RESID 72 (C): CB 29.712 29.712 29.686 0.026 RESID 72 (C): H 8.200 8.200 8.668 -0.468 RESID 73 (Y): N 119.584 119.584 119.293 0.291 RESID 73 (Y): HA 5.013 5.013 4.782 0.231 RESID 73 (Y): C 175.779 175.779 174.892 0.887 RESID 73 (Y): CA 56.289 56.289 57.021 -0.732 RESID 73 (Y): CB 42.505 42.505 43.115 -0.610 RESID 73 (Y): H 9.265 9.265 9.295 -0.030 RESID 74 (A): N 122.844 122.844 121.900 0.944 RESID 74 (A): HA 4.423 4.423 4.621 -0.198 RESID 74 (A): C 177.907 177.907 175.786 2.121 RESID 74 (A): CA 52.151 52.151 51.237 0.914 RESID 74 (A): CB 18.915 18.915 20.989 -2.074 RESID 74 (A): H 9.145 9.145 8.962 0.183 RESID 75 (V): N 123.434 123.434 116.600 6.834 RESID 75 (V): HA 3.826 3.826 4.452 -0.626 RESID 75 (V): C 174.995 174.995 175.035 -0.040 RESID 75 (V): CA 63.379 63.379 62.181 1.198 RESID 75 (V): CB 32.715 32.715 35.073 -2.358 RESID 75 (V): H 7.894 7.894 8.751 -0.857 N HA C CA CB H RESID 3 (E): 0.245 0.195 -0.992 -1.894 -0.893 -0.411 RESID 4 (A): 0.502 -0.254 1.100 0.633 0.556 0.368 RESID 5 (D): -2.235 -0.015 -0.160 -0.203 -0.314 -0.197 RESID 6 (L): 1.112 0.140 -0.074 0.033 -0.539 -0.534 RESID 7 (V): 4.383 0.297 0.610 -1.149 0.368 -0.183 RESID 8 (S): -5.417 -0.245 -0.369 -0.141 -1.557 -0.421 RESID 9 (K): -0.249 0.062 1.229 0.251 0.450 -0.568 RESID 10 (M): 0.889 0.287 -0.161 -2.035 -1.095 0.076 RESID 11 (L): -0.190 0.080 0.538 -0.937 0.374 0.629 RESID 12 (R): -1.194 -0.025 -0.443 1.208 0.149 -0.238 RESID 13 (A): -1.688 0.120 1.454 0.318 -0.671 -0.556 RESID 14 (V): 0.141 0.588 0.564 -1.272 0.559 0.276 RESID 15 (L): 1.754 0.033 0.961 0.818 0.394 0.404 RESID 16 (Q): 0.619 -0.100 -1.380 0.515 -0.229 0.454 RESID 17 (S): -3.980 0.031 -2.501 -1.541 -0.192 -0.481 RESID 18 (H): 1.265 -0.028 -0.199 1.725 0.923 -0.361 RESID 19 (K): 2.423 -0.082 -0.331 1.073 0.314 0.990 RESID 20 (N): -1.240 0.363 -1.022 -0.599 -0.527 0.573 RESID 21 (G): -0.977 ----- -0.249 0.304 ----- -0.128 RESID 22 (I): 1.806 -0.379 0.489 0.200 1.177 0.531 RESID 23 (V): 2.063 0.193 0.025 0.201 -0.251 0.141 RESID 24 (L): 3.609 -0.308 -1.049 1.656 0.337 0.241 RESID 25 (P): ----- 0.054 -1.632 0.467 0.239 ----- RESID 26 (R): -4.128 0.402 -1.028 -3.349 1.041 0.061 RESID 27 (L): 1.577 -0.123 -0.605 0.833 0.953 -0.714 RESID 28 (Q): -0.696 0.693 -0.120 0.936 -0.734 1.379 RESID 29 (G): -2.833 ----- 1.115 -0.042 ----- 0.489 RESID 30 (E): -1.369 0.068 0.434 0.565 -0.287 -0.149 RESID 31 (Y): 1.117 0.031 1.143 0.652 0.984 0.316 RESID 32 (R): 3.742 0.397 1.219 -0.220 -0.273 0.745 RESID 33 (S): 0.314 -0.026 -0.656 0.806 -0.234 0.128 RESID 34 (L): -3.808 0.130 -0.005 -0.232 0.829 -0.345 RESID 35 (T): -3.107 0.064 0.253 -0.080 1.943 0.279 RESID 36 (G): -0.101 ----- -0.297 0.049 ----- 0.601 RESID 37 (D): 2.879 0.021 -0.143 0.422 0.927 0.919 RESID 38 (W): -5.432 0.236 0.690 -1.380 1.036 -0.229 RESID 39 (I): 1.874 -0.173 1.399 0.560 0.552 1.595 RESID 40 (P): ----- -0.187 -1.834 0.166 -1.663 ----- RESID 41 (F): -1.362 -0.496 -0.892 -0.899 0.818 -0.296 RESID 42 (K): 3.710 0.678 3.163 0.382 0.043 0.172 RESID 43 (Q): 4.978 -0.114 0.264 0.647 -0.585 0.666 RESID 44 (L): -1.777 -0.001 -1.916 -0.517 -1.578 -0.665 RESID 45 (G): 0.831 ----- -0.550 0.386 ----- -0.195 RESID 46 (Y): -1.151 -0.015 -0.390 0.211 3.010 0.310 RESID 47 (P): ----- 0.020 0.902 -0.857 0.240 ----- RESID 48 (T): -1.509 -0.170 -1.410 -0.738 1.716 -0.761 RESID 49 (L): -0.505 -0.485 -0.493 -0.437 -0.400 -0.399 RESID 50 (E): -0.118 -0.471 -1.650 1.322 -0.060 0.241 RESID 51 (A): -2.983 -0.143 0.831 0.107 -0.128 0.208 RESID 52 (Y): -2.747 -0.393 1.364 -1.280 -0.856 -0.772 RESID 53 (L): 3.614 -0.458 0.449 -0.034 -0.907 0.526 RESID 54 (R): -3.834 -0.276 -1.745 -0.187 -0.173 -0.614 RESID 55 (S): 1.859 -0.030 -0.192 -0.357 0.540 0.003 RESID 56 (V): -6.731 0.489 0.320 -0.386 -0.839 -0.418 RESID 57 (P): ----- 0.198 0.380 -0.065 0.047 ----- RESID 58 (A): 0.027 0.045 -0.705 -0.599 -0.990 0.176 RESID 59 (V): 3.232 -0.312 -0.672 0.849 -0.645 0.440 RESID 60 (V): -1.164 0.184 -1.488 -1.163 -0.860 -0.316 RESID 61 (R): 8.187 0.044 0.785 -1.259 -1.574 0.202 RESID 62 (I): 7.958 -0.425 1.220 -0.259 -2.695 0.418 RESID 63 (E): 4.163 -0.065 -0.867 -0.142 0.891 0.118 RESID 64 (A): -2.130 0.395 0.457 -0.641 0.549 0.154 RESID 65 (S): -0.581 0.185 -0.194 0.205 0.909 0.359 RESID 66 (R): -2.496 -0.037 0.782 1.372 0.075 0.170 RESID 67 (S): -3.684 0.004 -0.218 0.153 -0.044 0.365 RESID 68 (G): 1.023 ----- 0.577 -0.176 ----- 0.143 RESID 69 (E): 1.626 -0.391 0.994 1.729 -2.398 0.046 RESID 70 (I): 3.851 -0.562 0.984 1.390 -3.825 0.296 RESID 71 (V): 0.450 -0.193 -1.170 0.996 0.078 -0.065 RESID 72 (C): -1.374 -0.073 -0.515 -0.563 0.026 -0.468 RESID 73 (Y): 0.291 0.231 0.887 -0.732 -0.610 -0.030 RESID 74 (A): 0.944 -0.198 2.121 0.914 -2.074 0.183 RESID 75 (V): 6.834 -0.626 -0.040 1.198 -2.358 -0.857 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 70 Average Difference: -0.230 +/- 2.996 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 79 Average Difference: -0.030 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 74 Average Difference: 0.009 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 74 Average Difference: -0.014 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 69 Average Difference: 0.154 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 70 Average Difference: -0.073 +/- 0.493 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.067 2.840 RESID 2 (L): HA 4.299 4.299 4.495 -0.196 RESID 2 (L): C 177.892 177.892 177.664 0.228 RESID 2 (L): CA 55.749 55.749 54.673 1.076 RESID 2 (L): CB 42.001 42.001 42.664 -0.663 RESID 2 (L): H 8.636 8.636 8.508 0.128 RESID 3 (E): N 122.649 122.649 122.812 -0.163 RESID 3 (E): HA 4.172 4.172 3.976 0.196 RESID 3 (E): C 177.481 177.481 178.435 -0.954 RESID 3 (E): CA 58.106 58.106 60.106 -2.000 RESID 3 (E): CB 28.874 28.874 29.905 -1.031 RESID 3 (E): H 8.594 8.594 9.042 -0.448 RESID 4 (A): N 121.929 121.929 121.384 0.545 RESID 4 (A): HA 3.944 3.944 4.197 -0.253 RESID 4 (A): C 180.419 180.419 179.315 1.104 RESID 4 (A): CA 55.686 55.686 55.051 0.635 RESID 4 (A): CB 18.587 18.587 18.012 0.575 RESID 4 (A): H 8.744 8.744 8.373 0.371 RESID 5 (D): N 117.514 117.514 119.774 -2.260 RESID 5 (D): HA 4.482 4.482 4.497 -0.015 RESID 5 (D): C 178.010 178.010 178.157 -0.147 RESID 5 (D): CA 56.603 56.603 56.781 -0.177 RESID 5 (D): CB 40.353 40.353 40.648 -0.295 RESID 5 (D): H 8.071 8.071 8.277 -0.206 RESID 6 (L): N 122.640 122.640 121.367 1.273 RESID 6 (L): HA 4.165 4.165 4.051 0.114 RESID 6 (L): C 178.699 178.699 178.726 -0.027 RESID 6 (L): CA 57.986 57.986 58.011 -0.025 RESID 6 (L): CB 41.675 41.675 42.119 -0.444 RESID 6 (L): H 7.713 7.713 8.257 -0.544 RESID 7 (V): N 119.303 119.303 115.708 3.595 RESID 7 (V): HA 4.025 4.025 3.809 0.216 RESID 7 (V): C 178.570 178.570 177.853 0.717 RESID 7 (V): CA 65.683 65.683 66.709 -1.026 RESID 7 (V): CB 31.841 31.841 31.340 0.501 RESID 7 (V): H 8.115 8.115 8.159 -0.044 RESID 8 (S): N 113.146 113.146 118.659 -5.513 RESID 8 (S): HA 4.042 4.042 4.278 -0.236 RESID 8 (S): C 176.364 176.364 176.761 -0.397 RESID 8 (S): CA 62.600 62.600 62.842 -0.242 RESID 8 (S): CB 61.596 61.596 63.090 -1.494 RESID 8 (S): H 7.796 7.796 8.127 -0.331 RESID 9 (K): N 121.690 121.690 122.410 -0.720 RESID 9 (K): HA 4.044 4.044 4.029 0.015 RESID 9 (K): C 180.048 180.048 179.205 0.843 RESID 9 (K): CA 60.002 60.002 59.664 0.338 RESID 9 (K): CB 32.839 32.839 32.462 0.377 RESID 9 (K): H 7.754 7.754 8.238 -0.484 RESID 10 (M): N 119.794 119.794 118.906 0.888 RESID 10 (M): HA 4.420 4.420 4.119 0.301 RESID 10 (M): C 178.151 178.151 178.323 -0.172 RESID 10 (M): CA 57.095 57.095 59.120 -2.025 RESID 10 (M): CB 31.599 31.599 32.660 -1.061 RESID 10 (M): H 8.451 8.451 8.337 0.114 RESID 11 (L): N 122.035 122.035 122.133 -0.098 RESID 11 (L): HA 4.207 4.207 4.122 0.085 RESID 11 (L): C 178.526 178.526 178.013 0.513 RESID 11 (L): CA 58.178 58.178 59.132 -0.954 RESID 11 (L): CB 42.148 42.148 41.787 0.361 RESID 11 (L): H 9.301 9.301 8.702 0.599 RESID 12 (R): N 118.150 118.150 119.292 -1.142 RESID 12 (R): HA 3.839 3.839 3.873 -0.034 RESID 12 (R): C 177.951 177.951 178.368 -0.417 RESID 12 (R): CA 60.500 60.500 59.282 1.218 RESID 12 (R): CB 29.966 29.966 29.812 0.154 RESID 12 (R): H 8.248 8.248 8.479 -0.231 RESID 13 (A): N 120.291 120.291 122.076 -1.785 RESID 13 (A): HA 4.150 4.150 4.046 0.104 RESID 13 (A): C 181.072 181.072 179.660 1.412 RESID 13 (A): CA 55.371 55.371 55.059 0.312 RESID 13 (A): CB 17.845 17.845 18.463 -0.618 RESID 13 (A): H 7.587 7.587 8.233 -0.646 RESID 14 (V): N 119.183 119.183 119.149 0.034 RESID 14 (V): HA 3.858 3.858 3.408 0.450 RESID 14 (V): C 178.531 178.531 177.979 0.552 RESID 14 (V): CA 65.552 65.552 66.568 -1.016 RESID 14 (V): CB 32.190 32.190 30.999 1.191 RESID 14 (V): H 8.324 8.324 8.189 0.135 RESID 15 (L): N 120.498 120.498 119.324 1.174 RESID 15 (L): HA 3.985 3.985 3.929 0.056 RESID 15 (L): C 179.935 179.935 179.210 0.725 RESID 15 (L): CA 58.474 58.474 57.818 0.656 RESID 15 (L): CB 41.885 41.885 41.429 0.456 RESID 15 (L): H 8.388 8.388 8.097 0.291 RESID 16 (Q): N 117.835 117.835 117.226 0.609 RESID 16 (Q): HA 3.981 3.981 4.091 -0.110 RESID 16 (Q): C 177.304 177.304 178.764 -1.460 RESID 16 (Q): CA 58.668 58.668 58.178 0.490 RESID 16 (Q): CB 28.274 28.274 28.466 -0.192 RESID 16 (Q): H 8.689 8.689 8.494 0.195 RESID 17 (S): N 111.043 111.043 115.098 -4.055 RESID 17 (S): HA 4.386 4.386 4.376 0.010 RESID 17 (S): C 173.630 173.630 175.936 -2.306 RESID 17 (S): CA 59.252 59.252 61.045 -1.793 RESID 17 (S): CB 63.600 63.600 63.661 -0.061 RESID 17 (S): H 7.461 7.461 7.951 -0.490 RESID 18 (H): N 121.324 121.324 119.751 1.573 RESID 18 (H): HA 4.824 4.824 4.850 -0.026 RESID 18 (H): C 174.835 174.835 175.104 -0.269 RESID 18 (H): CA 54.386 54.386 52.718 1.668 RESID 18 (H): CB 28.657 28.657 27.770 0.886 RESID 18 (H): H 7.692 7.692 8.098 -0.406 RESID 19 (K): N 123.925 123.925 121.534 2.391 RESID 19 (K): HA 4.161 4.161 4.211 -0.050 RESID 19 (K): C 177.562 177.562 177.948 -0.386 RESID 19 (K): CA 59.316 59.316 58.400 0.916 RESID 19 (K): CB 32.202 32.202 31.941 0.261 RESID 19 (K): H 8.809 8.809 7.912 0.897 RESID 20 (N): N 115.473 115.473 116.587 -1.114 RESID 20 (N): HA 5.073 5.073 4.672 0.401 RESID 20 (N): C 174.783 174.783 175.871 -1.088 RESID 20 (N): CA 52.835 52.835 53.642 -0.807 RESID 20 (N): CB 38.540 38.540 38.978 -0.438 RESID 20 (N): H 8.784 8.784 8.143 0.641 RESID 21 (G): N 107.402 107.402 107.201 0.201 RESID 21 (G): C 172.572 172.572 172.938 -0.366 RESID 21 (G): CA 44.739 44.739 44.303 0.436 RESID 21 (G): H 7.743 7.743 7.878 -0.135 RESID 22 (I): N 117.796 117.796 115.463 2.333 RESID 22 (I): HA 4.272 4.272 4.605 -0.333 RESID 22 (I): C 175.452 175.452 175.268 0.184 RESID 22 (I): CA 59.468 59.468 59.702 -0.234 RESID 22 (I): CB 41.833 41.833 40.904 0.929 RESID 22 (I): H 8.509 8.509 8.047 0.462 RESID 23 (V): N 124.597 124.597 122.119 2.478 RESID 23 (V): HA 4.585 4.585 4.450 0.135 RESID 23 (V): C 177.566 177.566 177.664 -0.098 RESID 23 (V): CA 62.227 62.227 61.930 0.297 RESID 23 (V): CB 31.945 31.945 32.306 -0.361 RESID 23 (V): H 8.524 8.524 8.359 0.165 RESID 24 (L): N 124.858 124.858 120.808 4.050 RESID 24 (L): HA 4.011 4.011 4.268 -0.257 RESID 24 (L): C 175.569 175.569 176.672 -1.103 RESID 24 (L): CA 60.394 60.394 58.697 1.697 RESID 24 (L): CB 39.402 39.402 39.115 0.287 RESID 24 (L): H 8.816 8.816 8.706 0.110 RESID 25 (P): HA 4.401 4.401 4.340 0.061 RESID 25 (P): C 177.600 177.600 179.276 -1.676 RESID 25 (P): CA 65.549 65.549 65.119 0.430 RESID 25 (P): CB 31.458 31.458 31.183 0.275 RESID 26 (R): N 115.136 115.136 119.315 -4.179 RESID 26 (R): HA 4.511 4.511 4.100 0.411 RESID 26 (R): C 177.152 177.152 178.207 -1.055 RESID 26 (R): CA 55.853 55.853 59.301 -3.448 RESID 26 (R): CB 30.981 30.981 29.926 1.055 RESID 26 (R): H 7.869 7.869 7.809 0.060 RESID 27 (L): N 122.984 122.984 121.374 1.610 RESID 27 (L): HA 3.842 3.842 3.973 -0.131 RESID 27 (L): C 177.872 177.872 178.479 -0.607 RESID 27 (L): CA 59.458 59.458 58.629 0.829 RESID 27 (L): CB 42.326 42.326 41.386 0.940 RESID 27 (L): H 7.870 7.870 8.606 -0.736 RESID 28 (Q): N 117.382 117.382 118.098 -0.716 RESID 28 (Q): HA 4.689 4.689 3.991 0.698 RESID 28 (Q): C 178.888 178.888 179.016 -0.128 RESID 28 (Q): CA 60.243 60.243 59.314 0.929 RESID 28 (Q): CB 27.811 27.811 28.541 -0.730 RESID 28 (Q): H 9.217 9.217 7.891 1.326 RESID 29 (G): N 105.066 105.066 107.967 -2.901 RESID 29 (G): C 177.579 177.579 176.469 1.110 RESID 29 (G): CA 47.254 47.254 47.306 -0.052 RESID 29 (G): H 8.680 8.680 8.312 0.367 RESID 30 (E): N 121.593 121.593 122.937 -1.344 RESID 30 (E): HA 4.274 4.274 4.217 0.057 RESID 30 (E): C 179.316 179.316 178.888 0.428 RESID 30 (E): CA 59.068 59.068 58.483 0.585 RESID 30 (E): CB 29.077 29.077 29.367 -0.290 RESID 30 (E): H 8.063 8.063 8.310 -0.247 RESID 31 (Y): N 123.143 123.143 122.061 1.082 RESID 31 (Y): HA 4.083 4.083 4.056 0.027 RESID 31 (Y): C 178.379 178.379 177.223 1.156 RESID 31 (Y): CA 62.406 62.406 61.788 0.618 RESID 31 (Y): CB 39.405 39.405 38.427 0.978 RESID 31 (Y): H 9.063 9.063 8.779 0.284 RESID 32 (R): N 123.458 123.458 119.761 3.697 RESID 32 (R): HA 4.281 4.281 3.949 0.332 RESID 32 (R): C 180.186 180.186 179.006 1.180 RESID 32 (R): CA 58.908 58.908 59.136 -0.228 RESID 32 (R): CB 29.708 29.708 29.997 -0.289 RESID 32 (R): H 9.321 9.321 8.568 0.753 RESID 33 (S): N 116.071 116.071 115.804 0.267 RESID 33 (S): HA 4.048 4.048 4.082 -0.034 RESID 33 (S): C 175.063 175.063 175.728 -0.665 RESID 33 (S): CA 61.856 61.856 61.077 0.779 RESID 33 (S): CB 62.779 62.779 63.025 -0.246 RESID 33 (S): H 8.078 8.078 8.010 0.068 RESID 34 (L): N 118.571 118.571 122.033 -3.462 RESID 34 (L): HA 4.342 4.342 4.221 0.121 RESID 34 (L): C 178.400 178.400 178.149 0.251 RESID 34 (L): CA 57.073 57.073 57.137 -0.064 RESID 34 (L): CB 43.132 43.132 42.386 0.746 RESID 34 (L): H 7.167 7.167 7.501 -0.334 RESID 35 (T): N 106.425 106.425 109.606 -3.181 RESID 35 (T): HA 4.163 4.163 4.178 -0.015 RESID 35 (T): C 176.259 176.259 175.850 0.409 RESID 35 (T): CA 62.637 62.637 62.448 0.189 RESID 35 (T): CB 71.659 71.659 69.350 2.309 RESID 35 (T): H 8.168 8.168 7.829 0.339 RESID 36 (G): N 112.162 112.162 110.674 1.488 RESID 36 (G): C 172.464 172.464 172.982 -0.518 RESID 36 (G): CA 45.225 45.225 45.111 0.114 RESID 36 (G): H 8.759 8.759 8.080 0.679 RESID 37 (D): N 121.106 121.106 118.231 2.875 RESID 37 (D): HA 4.733 4.733 4.720 0.013 RESID 37 (D): C 173.861 173.861 174.047 -0.186 RESID 37 (D): CA 52.159 52.159 51.749 0.410 RESID 37 (D): CB 44.573 44.573 43.621 0.952 RESID 37 (D): H 8.414 8.414 7.540 0.874 RESID 38 (W): N 115.206 115.206 120.315 -5.109 RESID 38 (W): HA 5.107 5.107 4.851 0.256 RESID 38 (W): C 177.125 177.125 177.210 -0.085 RESID 38 (W): CA 54.889 54.889 55.881 -0.992 RESID 38 (W): CB 31.592 31.592 30.713 0.879 RESID 38 (W): H 8.016 8.016 8.104 -0.088 RESID 39 (I): N 123.723 123.723 122.732 0.991 RESID 39 (I): HA 3.512 3.512 3.542 -0.030 RESID 39 (I): C 177.199 177.199 175.542 1.657 RESID 39 (I): CA 60.467 60.467 60.469 -0.002 RESID 39 (I): CB 38.133 38.133 37.123 1.010 RESID 39 (I): H 10.079 10.079 8.610 1.469 RESID 40 (P): HA 4.600 4.600 4.726 -0.126 RESID 40 (P): C 174.997 174.997 176.806 -1.809 RESID 40 (P): CA 62.511 62.511 62.310 0.201 RESID 40 (P): CB 27.857 27.857 29.400 -1.543 RESID 41 (F): N 118.808 118.808 119.756 -0.948 RESID 41 (F): HA 3.737 3.737 4.234 -0.497 RESID 41 (F): C 175.891 175.891 176.951 -1.060 RESID 41 (F): CA 60.911 60.911 62.170 -1.259 RESID 41 (F): CB 38.412 38.412 37.480 0.932 RESID 41 (F): H 7.647 7.647 7.890 -0.243 RESID 42 (K): N 123.543 123.543 119.277 4.266 RESID 42 (K): HA 4.763 4.763 4.241 0.522 RESID 42 (K): C 181.828 181.828 178.720 3.108 RESID 42 (K): CA 58.959 58.959 57.407 1.552 RESID 42 (K): CB 31.599 31.599 31.181 0.418 RESID 42 (K): H 7.387 7.387 7.320 0.067 RESID 43 (Q): N 123.171 123.171 118.535 4.636 RESID 43 (Q): HA 3.896 3.896 4.014 -0.118 RESID 43 (Q): C 178.167 178.167 177.919 0.248 RESID 43 (Q): CA 59.066 59.066 58.614 0.453 RESID 43 (Q): CB 27.702 27.702 28.172 -0.469 RESID 43 (Q): H 8.567 8.567 7.932 0.635 RESID 44 (L): N 116.472 116.472 118.233 -1.761 RESID 44 (L): HA 4.255 4.255 4.240 0.015 RESID 44 (L): C 176.103 176.103 178.032 -1.929 RESID 44 (L): CA 55.308 55.308 55.846 -0.538 RESID 44 (L): CB 41.374 41.374 42.934 -1.560 RESID 44 (L): H 7.544 7.544 8.206 -0.662 RESID 45 (G): N 104.932 104.932 105.217 -0.285 RESID 45 (G): C 173.844 173.844 174.453 -0.609 RESID 45 (G): CA 44.826 44.826 44.386 0.440 RESID 45 (G): H 7.741 7.741 7.802 -0.061 RESID 46 (Y): N 119.946 119.946 120.861 -0.915 RESID 46 (Y): HA 4.839 4.839 4.762 0.077 RESID 46 (Y): C 174.575 174.575 175.269 -0.694 RESID 46 (Y): CA 56.349 56.349 56.341 0.008 RESID 46 (Y): CB 41.464 41.464 38.194 3.270 RESID 46 (Y): H 8.332 8.332 8.083 0.249 RESID 47 (P): HA 4.556 4.556 4.509 0.047 RESID 47 (P): C 177.125 177.125 176.259 0.866 RESID 47 (P): CA 64.115 64.115 64.874 -0.759 RESID 47 (P): CB 32.152 32.152 31.901 0.251 RESID 48 (T): N 105.643 105.643 107.108 -1.465 RESID 48 (T): HA 4.129 4.129 4.360 -0.231 RESID 48 (T): C 173.270 173.270 174.789 -1.519 RESID 48 (T): CA 58.738 58.738 58.961 -0.223 RESID 48 (T): CB 73.254 73.254 71.848 1.406 RESID 48 (T): H 6.939 6.939 7.705 -0.766 RESID 49 (L): N 121.743 121.743 122.363 -0.620 RESID 49 (L): HA 3.325 3.325 3.753 -0.428 RESID 49 (L): C 178.195 178.195 178.788 -0.593 RESID 49 (L): CA 57.551 57.551 58.016 -0.465 RESID 49 (L): CB 40.517 40.517 40.758 -0.241 RESID 49 (L): H 7.849 7.849 8.298 -0.449 RESID 50 (E): N 118.706 118.706 118.772 -0.066 RESID 50 (E): HA 3.411 3.411 3.879 -0.468 RESID 50 (E): C 176.853 176.853 178.482 -1.629 RESID 50 (E): CA 60.720 60.720 59.404 1.316 RESID 50 (E): CB 28.696 28.696 28.746 -0.050 RESID 50 (E): H 8.981 8.981 8.738 0.243 RESID 51 (A): N 119.673 119.673 122.709 -3.036 RESID 51 (A): HA 3.885 3.885 4.023 -0.138 RESID 51 (A): C 180.232 180.232 179.433 0.799 RESID 51 (A): CA 55.127 55.127 55.030 0.097 RESID 51 (A): CB 18.345 18.345 18.463 -0.118 RESID 51 (A): H 8.001 8.001 7.576 0.425 RESID 52 (Y): N 117.474 117.474 120.297 -2.823 RESID 52 (Y): HA 2.898 2.898 3.315 -0.417 RESID 52 (Y): C 178.563 178.563 177.357 1.206 RESID 52 (Y): CA 59.876 59.876 61.230 -1.354 RESID 52 (Y): CB 37.365 37.365 38.226 -0.861 RESID 52 (Y): H 7.218 7.218 8.022 -0.804 RESID 53 (L): N 121.106 121.106 117.747 3.359 RESID 53 (L): HA 3.221 3.221 3.675 -0.454 RESID 53 (L): C 179.706 179.706 179.261 0.445 RESID 53 (L): CA 57.334 57.334 57.396 -0.062 RESID 53 (L): CB 40.788 40.788 41.652 -0.864 RESID 53 (L): H 8.440 8.440 7.933 0.507 RESID 54 (R): N 116.303 116.303 120.067 -3.764 RESID 54 (R): HA 3.722 3.722 4.006 -0.284 RESID 54 (R): C 176.071 176.071 177.790 -1.719 RESID 54 (R): CA 58.463 58.463 58.625 -0.162 RESID 54 (R): CB 29.735 29.735 29.909 -0.174 RESID 54 (R): H 7.998 7.998 8.615 -0.617 RESID 55 (S): N 115.365 115.365 112.972 2.393 RESID 55 (S): HA 4.357 4.357 4.385 -0.028 RESID 55 (S): C 173.970 173.970 173.866 0.104 RESID 55 (S): CA 59.762 59.762 59.969 -0.207 RESID 55 (S): CB 63.886 63.886 63.335 0.551 RESID 55 (S): H 7.491 7.491 7.601 -0.110 RESID 56 (V): N 113.059 113.059 120.490 -7.431 RESID 56 (V): HA 5.090 5.090 4.564 0.526 RESID 56 (V): C 174.276 174.276 173.924 0.352 RESID 56 (V): CA 58.444 58.444 58.726 -0.282 RESID 56 (V): CB 31.559 31.559 32.677 -1.118 RESID 56 (V): H 6.729 6.729 6.994 -0.265 RESID 57 (P): HA 4.902 4.902 4.777 0.125 RESID 57 (P): C 177.563 177.563 177.347 0.216 RESID 57 (P): CA 64.541 64.541 64.516 0.025 RESID 57 (P): CB 31.768 31.768 31.657 0.111 RESID 58 (A): N 120.004 120.004 119.960 0.044 RESID 58 (A): HA 4.327 4.327 4.285 0.042 RESID 58 (A): C 177.191 177.191 177.884 -0.693 RESID 58 (A): CA 52.795 52.795 53.362 -0.567 RESID 58 (A): CB 18.427 18.427 19.417 -0.990 RESID 58 (A): H 8.397 8.397 8.219 0.178 RESID 59 (V): N 116.635 116.635 113.708 2.927 RESID 59 (V): HA 4.032 4.032 4.307 -0.275 RESID 59 (V): C 174.238 174.238 175.058 -0.820 RESID 59 (V): CA 63.741 63.741 62.913 0.828 RESID 59 (V): CB 34.115 34.115 34.895 -0.780 RESID 59 (V): H 8.080 8.080 7.643 0.437 RESID 60 (V): N 117.153 117.153 118.139 -0.986 RESID 60 (V): HA 4.911 4.911 4.657 0.254 RESID 60 (V): C 172.258 172.258 173.513 -1.255 RESID 60 (V): CA 59.006 59.006 60.025 -1.019 RESID 60 (V): CB 35.461 35.461 36.416 -0.955 RESID 60 (V): H 7.791 7.791 8.125 -0.334 RESID 61 (R): N 129.658 129.658 121.793 7.865 RESID 61 (R): HA 4.727 4.727 4.657 0.070 RESID 61 (R): C 174.437 174.437 173.520 0.917 RESID 61 (R): CA 54.117 54.117 55.383 -1.266 RESID 61 (R): CB 32.754 32.754 34.441 -1.687 RESID 61 (R): H 9.208 9.208 8.911 0.297 RESID 62 (I): N 125.775 125.775 117.949 7.826 RESID 62 (I): HA 4.917 4.917 5.363 -0.446 RESID 62 (I): C 175.842 175.842 174.535 1.307 RESID 62 (I): CA 59.545 59.545 59.863 -0.318 RESID 62 (I): CB 39.645 39.645 42.420 -2.775 RESID 62 (I): H 8.736 8.736 8.309 0.427 RESID 63 (E): N 127.114 127.114 122.984 4.130 RESID 63 (E): HA 4.677 4.677 4.726 -0.049 RESID 63 (E): C 174.409 174.409 175.396 -0.987 RESID 63 (E): CA 54.791 54.791 55.265 -0.474 RESID 63 (E): CB 33.078 33.078 32.611 0.467 RESID 63 (E): H 9.197 9.197 9.069 0.128 RESID 64 (A): N 127.913 127.913 130.165 -2.252 RESID 64 (A): HA 5.026 5.026 4.616 0.410 RESID 64 (A): C 177.717 177.717 177.155 0.562 RESID 64 (A): CA 51.070 51.070 51.899 -0.829 RESID 64 (A): CB 19.550 19.550 18.791 0.759 RESID 64 (A): H 8.779 8.779 8.677 0.102 RESID 65 (S): N 119.364 119.364 120.057 -0.693 RESID 65 (S): HA 4.665 4.665 4.593 0.072 RESID 65 (S): C 176.518 176.518 176.793 -0.275 RESID 65 (S): CA 57.096 57.096 56.700 0.396 RESID 65 (S): CB 65.234 65.234 64.228 1.006 RESID 65 (S): H 8.951 8.951 8.660 0.291 RESID 66 (R): N 123.143 123.143 124.914 -1.771 RESID 66 (R): HA 4.153 4.153 4.120 0.033 RESID 66 (R): C 177.356 177.356 177.020 0.336 RESID 66 (R): CA 58.973 58.973 57.991 0.982 RESID 66 (R): CB 29.659 29.659 29.954 -0.295 RESID 66 (R): H 9.075 9.075 8.809 0.266 RESID 67 (S): N 112.081 112.081 115.375 -3.294 RESID 67 (S): HA 4.416 4.416 4.284 0.132 RESID 67 (S): C 175.146 175.146 175.423 -0.277 RESID 67 (S): CA 58.413 58.413 58.830 -0.417 RESID 67 (S): CB 63.477 63.477 63.409 0.068 RESID 67 (S): H 8.083 8.083 7.680 0.403 RESID 68 (G): N 110.519 110.519 109.086 1.433 RESID 68 (G): C 174.116 174.116 173.558 0.558 RESID 68 (G): CA 45.114 45.114 45.197 -0.083 RESID 68 (G): H 7.974 7.974 7.887 0.087 RESID 69 (E): N 120.663 120.663 118.903 1.760 RESID 69 (E): HA 4.289 4.289 4.658 -0.369 RESID 69 (E): C 175.352 175.352 174.079 1.273 RESID 69 (E): CA 56.082 56.082 54.650 1.432 RESID 69 (E): CB 30.517 30.517 33.005 -2.488 RESID 69 (E): H 7.630 7.630 7.428 0.202 RESID 70 (I): N 125.775 125.775 122.380 3.395 RESID 70 (I): HA 4.367 4.367 4.979 -0.612 RESID 70 (I): C 174.613 174.613 173.760 0.853 RESID 70 (I): CA 60.876 60.876 59.379 1.497 RESID 70 (I): CB 37.465 37.465 41.217 -3.752 RESID 70 (I): H 8.753 8.753 8.416 0.337 RESID 71 (V): N 128.300 128.300 128.986 -0.686 RESID 71 (V): HA 4.153 4.153 4.318 -0.165 RESID 71 (V): C 173.544 173.544 174.689 -1.145 RESID 71 (V): CA 61.736 61.736 61.041 0.695 RESID 71 (V): CB 33.763 33.763 33.120 0.643 RESID 71 (V): H 8.724 8.724 8.785 -0.061 RESID 72 (C): N 122.823 122.823 124.588 -1.765 RESID 72 (C): HA 4.948 4.948 5.068 -0.120 RESID 72 (C): C 173.200 173.200 173.694 -0.494 RESID 72 (C): CA 57.176 57.176 57.686 -0.510 RESID 72 (C): CB 29.712 29.712 29.814 -0.102 RESID 72 (C): H 8.200 8.200 8.713 -0.513 RESID 73 (Y): N 119.584 119.584 119.312 0.272 RESID 73 (Y): HA 5.013 5.013 4.784 0.229 RESID 73 (Y): C 175.779 175.779 174.895 0.884 RESID 73 (Y): CA 56.289 56.289 57.054 -0.765 RESID 73 (Y): CB 42.505 42.505 43.151 -0.646 RESID 73 (Y): H 9.265 9.265 9.302 -0.037 RESID 74 (A): N 122.844 122.844 121.793 1.051 RESID 74 (A): HA 4.423 4.423 4.611 -0.188 RESID 74 (A): C 177.907 177.907 175.720 2.187 RESID 74 (A): CA 52.151 52.151 51.316 0.835 RESID 74 (A): CB 18.915 18.915 20.729 -1.814 RESID 74 (A): H 9.145 9.145 8.911 0.234 RESID 75 (V): N 123.434 123.434 117.142 6.292 RESID 75 (V): HA 3.826 3.826 4.350 -0.524 RESID 75 (V): C 174.995 174.995 174.711 0.284 RESID 75 (V): CA 63.379 63.379 62.099 1.280 RESID 75 (V): CB 32.715 32.715 35.174 -2.459 RESID 75 (V): H 7.894 7.894 8.634 -0.740 N HA C CA CB H RESID 3 (E): -0.163 0.196 -0.954 -2.000 -1.031 -0.448 RESID 4 (A): 0.545 -0.253 1.104 0.635 0.575 0.371 RESID 5 (D): -2.260 -0.015 -0.147 -0.177 -0.295 -0.206 RESID 6 (L): 1.273 0.114 -0.027 -0.025 -0.444 -0.544 RESID 7 (V): 3.595 0.216 0.717 -1.026 0.501 -0.044 RESID 8 (S): -5.513 -0.236 -0.397 -0.242 -1.494 -0.331 RESID 9 (K): -0.720 0.015 0.843 0.338 0.377 -0.484 RESID 10 (M): 0.888 0.301 -0.172 -2.025 -1.061 0.114 RESID 11 (L): -0.098 0.085 0.513 -0.954 0.361 0.599 RESID 12 (R): -1.142 -0.034 -0.417 1.218 0.154 -0.231 RESID 13 (A): -1.785 0.104 1.412 0.312 -0.618 -0.646 RESID 14 (V): 0.034 0.450 0.552 -1.016 1.191 0.135 RESID 15 (L): 1.174 0.056 0.725 0.656 0.456 0.291 RESID 16 (Q): 0.609 -0.110 -1.460 0.490 -0.192 0.195 RESID 17 (S): -4.055 0.010 -2.306 -1.793 -0.061 -0.490 RESID 18 (H): 1.573 -0.026 -0.269 1.668 0.886 -0.406 RESID 19 (K): 2.391 -0.050 -0.386 0.916 0.261 0.897 RESID 20 (N): -1.114 0.401 -1.088 -0.807 -0.438 0.641 RESID 21 (G): 0.201 ----- -0.366 0.436 ----- -0.135 RESID 22 (I): 2.333 -0.333 0.184 -0.234 0.929 0.462 RESID 23 (V): 2.478 0.135 -0.098 0.297 -0.361 0.165 RESID 24 (L): 4.050 -0.257 -1.103 1.697 0.287 0.110 RESID 25 (P): ----- 0.061 -1.676 0.430 0.275 ----- RESID 26 (R): -4.179 0.411 -1.055 -3.448 1.055 0.060 RESID 27 (L): 1.610 -0.131 -0.607 0.829 0.940 -0.736 RESID 28 (Q): -0.716 0.698 -0.128 0.929 -0.730 1.326 RESID 29 (G): -2.901 ----- 1.110 -0.052 ----- 0.367 RESID 30 (E): -1.344 0.057 0.428 0.585 -0.290 -0.247 RESID 31 (Y): 1.082 0.027 1.156 0.618 0.978 0.284 RESID 32 (R): 3.697 0.332 1.180 -0.228 -0.289 0.753 RESID 33 (S): 0.267 -0.034 -0.665 0.779 -0.246 0.068 RESID 34 (L): -3.462 0.121 0.251 -0.064 0.746 -0.334 RESID 35 (T): -3.181 -0.015 0.409 0.189 2.309 0.339 RESID 36 (G): 1.488 ----- -0.518 0.114 ----- 0.679 RESID 37 (D): 2.875 0.013 -0.186 0.410 0.952 0.874 RESID 38 (W): -5.109 0.256 -0.085 -0.992 0.879 -0.088 RESID 39 (I): 0.991 -0.030 1.657 -0.002 1.010 1.469 RESID 40 (P): ----- -0.126 -1.809 0.201 -1.543 ----- RESID 41 (F): -0.948 -0.497 -1.060 -1.259 0.932 -0.243 RESID 42 (K): 4.266 0.522 3.108 1.552 0.418 0.067 RESID 43 (Q): 4.636 -0.118 0.248 0.453 -0.469 0.635 RESID 44 (L): -1.761 0.015 -1.929 -0.538 -1.560 -0.662 RESID 45 (G): -0.285 ----- -0.609 0.440 ----- -0.061 RESID 46 (Y): -0.915 0.077 -0.694 0.008 3.270 0.249 RESID 47 (P): ----- 0.047 0.866 -0.759 0.251 ----- RESID 48 (T): -1.465 -0.231 -1.519 -0.223 1.406 -0.766 RESID 49 (L): -0.620 -0.428 -0.593 -0.465 -0.241 -0.449 RESID 50 (E): -0.066 -0.468 -1.629 1.316 -0.050 0.243 RESID 51 (A): -3.036 -0.138 0.799 0.097 -0.118 0.425 RESID 52 (Y): -2.823 -0.417 1.206 -1.354 -0.861 -0.804 RESID 53 (L): 3.359 -0.454 0.445 -0.062 -0.864 0.507 RESID 54 (R): -3.764 -0.284 -1.719 -0.162 -0.174 -0.617 RESID 55 (S): 2.393 -0.028 0.104 -0.207 0.551 -0.110 RESID 56 (V): -7.431 0.526 0.352 -0.282 -1.118 -0.265 RESID 57 (P): ----- 0.125 0.216 0.025 0.111 ----- RESID 58 (A): 0.044 0.042 -0.693 -0.567 -0.990 0.178 RESID 59 (V): 2.927 -0.275 -0.820 0.828 -0.780 0.437 RESID 60 (V): -0.986 0.254 -1.255 -1.019 -0.955 -0.334 RESID 61 (R): 7.865 0.070 0.917 -1.266 -1.687 0.297 RESID 62 (I): 7.826 -0.446 1.307 -0.318 -2.775 0.427 RESID 63 (E): 4.130 -0.049 -0.987 -0.474 0.467 0.128 RESID 64 (A): -2.252 0.410 0.562 -0.829 0.759 0.102 RESID 65 (S): -0.693 0.072 -0.275 0.396 1.006 0.291 RESID 66 (R): -1.771 0.033 0.336 0.982 -0.295 0.266 RESID 67 (S): -3.294 0.132 -0.277 -0.417 0.068 0.403 RESID 68 (G): 1.433 ----- 0.558 -0.083 ----- 0.087 RESID 69 (E): 1.760 -0.369 1.273 1.432 -2.488 0.202 RESID 70 (I): 3.395 -0.612 0.853 1.497 -3.752 0.337 RESID 71 (V): -0.686 -0.165 -1.145 0.695 0.643 -0.061 RESID 72 (C): -1.765 -0.120 -0.494 -0.510 -0.102 -0.513 RESID 73 (Y): 0.272 0.229 0.884 -0.765 -0.646 -0.037 RESID 74 (A): 1.051 -0.188 2.187 0.835 -1.814 0.234 RESID 75 (V): 6.292 -0.524 0.284 1.280 -2.459 -0.740 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 70 Average Difference: -0.219 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 79 Average Difference: -0.030 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 74 Average Difference: 0.036 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 74 Average Difference: -0.000 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 69 Average Difference: 0.130 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 70 Average Difference: -0.069 +/- 0.477 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.411 2.496 RESID 2 (L): HA 4.299 4.299 4.416 -0.117 RESID 2 (L): C 177.892 177.892 178.055 -0.163 RESID 2 (L): CA 55.749 55.749 54.644 1.105 RESID 2 (L): CB 42.001 42.001 42.552 -0.551 RESID 2 (L): H 8.636 8.636 8.557 0.079 RESID 3 (E): N 122.649 122.649 122.342 0.307 RESID 3 (E): HA 4.172 4.172 3.963 0.209 RESID 3 (E): C 177.481 177.481 178.492 -1.011 RESID 3 (E): CA 58.106 58.106 59.946 -1.840 RESID 3 (E): CB 28.874 28.874 29.782 -0.908 RESID 3 (E): H 8.594 8.594 8.992 -0.398 RESID 4 (A): N 121.929 121.929 121.267 0.662 RESID 4 (A): HA 3.944 3.944 4.166 -0.222 RESID 4 (A): C 180.419 180.419 179.284 1.135 RESID 4 (A): CA 55.686 55.686 55.127 0.559 RESID 4 (A): CB 18.587 18.587 18.041 0.546 RESID 4 (A): H 8.744 8.744 8.464 0.280 RESID 5 (D): N 117.514 117.514 119.739 -2.225 RESID 5 (D): HA 4.482 4.482 4.530 -0.048 RESID 5 (D): C 178.010 178.010 178.172 -0.162 RESID 5 (D): CA 56.603 56.603 56.762 -0.159 RESID 5 (D): CB 40.353 40.353 40.713 -0.360 RESID 5 (D): H 8.071 8.071 8.272 -0.201 RESID 6 (L): N 122.640 122.640 121.621 1.019 RESID 6 (L): HA 4.165 4.165 4.057 0.108 RESID 6 (L): C 178.699 178.699 178.734 -0.035 RESID 6 (L): CA 57.986 57.986 58.006 -0.020 RESID 6 (L): CB 41.675 41.675 42.141 -0.466 RESID 6 (L): H 7.713 7.713 8.422 -0.709 RESID 7 (V): N 119.303 119.303 115.442 3.861 RESID 7 (V): HA 4.025 4.025 3.825 0.200 RESID 7 (V): C 178.570 178.570 177.858 0.712 RESID 7 (V): CA 65.683 65.683 66.650 -0.967 RESID 7 (V): CB 31.841 31.841 31.370 0.471 RESID 7 (V): H 8.115 8.115 8.167 -0.052 RESID 8 (S): N 113.146 113.146 118.647 -5.501 RESID 8 (S): HA 4.042 4.042 4.228 -0.186 RESID 8 (S): C 176.364 176.364 176.737 -0.373 RESID 8 (S): CA 62.600 62.600 63.074 -0.474 RESID 8 (S): CB 61.596 61.596 63.020 -1.424 RESID 8 (S): H 7.796 7.796 8.026 -0.230 RESID 9 (K): N 121.690 121.690 121.624 0.066 RESID 9 (K): HA 4.044 4.044 3.997 0.047 RESID 9 (K): C 180.048 180.048 178.820 1.228 RESID 9 (K): CA 60.002 60.002 59.619 0.383 RESID 9 (K): CB 32.839 32.839 32.378 0.461 RESID 9 (K): H 7.754 7.754 8.373 -0.619 RESID 10 (M): N 119.794 119.794 118.953 0.841 RESID 10 (M): HA 4.420 4.420 4.130 0.290 RESID 10 (M): C 178.151 178.151 178.281 -0.130 RESID 10 (M): CA 57.095 57.095 59.087 -1.992 RESID 10 (M): CB 31.599 31.599 32.668 -1.069 RESID 10 (M): H 8.451 8.451 8.299 0.152 RESID 11 (L): N 122.035 122.035 122.217 -0.182 RESID 11 (L): HA 4.207 4.207 4.118 0.089 RESID 11 (L): C 178.526 178.526 177.972 0.554 RESID 11 (L): CA 58.178 58.178 59.137 -0.959 RESID 11 (L): CB 42.148 42.148 41.777 0.371 RESID 11 (L): H 9.301 9.301 8.638 0.663 RESID 12 (R): N 118.150 118.150 119.311 -1.161 RESID 12 (R): HA 3.839 3.839 3.868 -0.029 RESID 12 (R): C 177.951 177.951 178.399 -0.448 RESID 12 (R): CA 60.500 60.500 59.267 1.233 RESID 12 (R): CB 29.966 29.966 29.808 0.157 RESID 12 (R): H 8.248 8.248 8.474 -0.226 RESID 13 (A): N 120.291 120.291 122.039 -1.748 RESID 13 (A): HA 4.150 4.150 4.118 0.032 RESID 13 (A): C 181.072 181.072 179.919 1.153 RESID 13 (A): CA 55.371 55.371 54.979 0.392 RESID 13 (A): CB 17.845 17.845 18.164 -0.319 RESID 13 (A): H 7.587 7.587 8.178 -0.591 RESID 14 (V): N 119.183 119.183 119.011 0.172 RESID 14 (V): HA 3.858 3.858 3.393 0.465 RESID 14 (V): C 178.531 178.531 178.022 0.509 RESID 14 (V): CA 65.552 65.552 66.613 -1.061 RESID 14 (V): CB 32.190 32.190 30.983 1.207 RESID 14 (V): H 8.324 8.324 8.137 0.187 RESID 15 (L): N 120.498 120.498 119.087 1.411 RESID 15 (L): HA 3.985 3.985 3.932 0.053 RESID 15 (L): C 179.935 179.935 179.172 0.763 RESID 15 (L): CA 58.474 58.474 57.751 0.723 RESID 15 (L): CB 41.885 41.885 41.363 0.522 RESID 15 (L): H 8.388 8.388 8.084 0.304 RESID 16 (Q): N 117.835 117.835 117.420 0.415 RESID 16 (Q): HA 3.981 3.981 4.063 -0.082 RESID 16 (Q): C 177.304 177.304 178.951 -1.647 RESID 16 (Q): CA 58.668 58.668 58.302 0.366 RESID 16 (Q): CB 28.274 28.274 28.425 -0.151 RESID 16 (Q): H 8.689 8.689 8.258 0.431 RESID 17 (S): N 111.043 111.043 116.216 -5.173 RESID 17 (S): HA 4.386 4.386 4.322 0.064 RESID 17 (S): C 173.630 173.630 176.537 -2.907 RESID 17 (S): CA 59.252 59.252 61.116 -1.864 RESID 17 (S): CB 63.600 63.600 63.642 -0.042 RESID 17 (S): H 7.461 7.461 8.059 -0.598 RESID 18 (H): N 121.324 121.324 120.201 1.123 RESID 18 (H): HA 4.824 4.824 4.841 -0.017 RESID 18 (H): C 174.835 174.835 175.129 -0.294 RESID 18 (H): CA 54.386 54.386 52.616 1.770 RESID 18 (H): CB 28.657 28.657 27.565 1.092 RESID 18 (H): H 7.692 7.692 8.193 -0.501 RESID 19 (K): N 123.925 123.925 120.879 3.046 RESID 19 (K): HA 4.161 4.161 4.127 0.034 RESID 19 (K): C 177.562 177.562 177.651 -0.089 RESID 19 (K): CA 59.316 59.316 58.518 0.798 RESID 19 (K): CB 32.202 32.202 32.122 0.080 RESID 19 (K): H 8.809 8.809 7.611 1.198 RESID 20 (N): N 115.473 115.473 116.188 -0.715 RESID 20 (N): HA 5.073 5.073 4.625 0.448 RESID 20 (N): C 174.783 174.783 175.429 -0.646 RESID 20 (N): CA 52.835 52.835 54.229 -1.394 RESID 20 (N): CB 38.540 38.540 39.053 -0.513 RESID 20 (N): H 8.784 8.784 8.278 0.506 RESID 21 (G): N 107.402 107.402 106.290 1.112 RESID 21 (G): C 172.572 172.572 173.180 -0.608 RESID 21 (G): CA 44.739 44.739 44.246 0.493 RESID 21 (G): H 7.743 7.743 7.795 -0.052 RESID 22 (I): N 117.796 117.796 116.073 1.723 RESID 22 (I): HA 4.272 4.272 4.584 -0.312 RESID 22 (I): C 175.452 175.452 175.092 0.360 RESID 22 (I): CA 59.468 59.468 59.666 -0.198 RESID 22 (I): CB 41.833 41.833 40.959 0.874 RESID 22 (I): H 8.509 8.509 8.077 0.432 RESID 23 (V): N 124.597 124.597 122.159 2.438 RESID 23 (V): HA 4.585 4.585 4.539 0.046 RESID 23 (V): C 177.566 177.566 177.543 0.023 RESID 23 (V): CA 62.227 62.227 62.298 -0.071 RESID 23 (V): CB 31.945 31.945 32.132 -0.187 RESID 23 (V): H 8.524 8.524 8.307 0.217 RESID 24 (L): N 124.858 124.858 122.182 2.676 RESID 24 (L): HA 4.011 4.011 4.387 -0.376 RESID 24 (L): C 175.569 175.569 176.574 -1.005 RESID 24 (L): CA 60.394 60.394 59.022 1.373 RESID 24 (L): CB 39.402 39.402 38.922 0.480 RESID 24 (L): H 8.816 8.816 8.228 0.588 RESID 25 (P): HA 4.401 4.401 4.275 0.126 RESID 25 (P): C 177.600 177.600 179.199 -1.599 RESID 25 (P): CA 65.549 65.549 65.729 -0.180 RESID 25 (P): CB 31.458 31.458 30.878 0.580 RESID 26 (R): N 115.136 115.136 119.284 -4.148 RESID 26 (R): HA 4.511 4.511 4.113 0.398 RESID 26 (R): C 177.152 177.152 178.177 -1.025 RESID 26 (R): CA 55.853 55.853 59.228 -3.375 RESID 26 (R): CB 30.981 30.981 29.994 0.987 RESID 26 (R): H 7.869 7.869 7.778 0.091 RESID 27 (L): N 122.984 122.984 121.891 1.093 RESID 27 (L): HA 3.842 3.842 3.970 -0.128 RESID 27 (L): C 177.872 177.872 178.453 -0.581 RESID 27 (L): CA 59.458 59.458 58.602 0.856 RESID 27 (L): CB 42.326 42.326 41.301 1.025 RESID 27 (L): H 7.870 7.870 8.650 -0.780 RESID 28 (Q): N 117.382 117.382 117.673 -0.291 RESID 28 (Q): HA 4.689 4.689 4.012 0.677 RESID 28 (Q): C 178.888 178.888 179.085 -0.197 RESID 28 (Q): CA 60.243 60.243 59.697 0.546 RESID 28 (Q): CB 27.811 27.811 28.373 -0.562 RESID 28 (Q): H 9.217 9.217 7.975 1.242 RESID 29 (G): N 105.066 105.066 107.714 -2.648 RESID 29 (G): C 177.579 177.579 176.553 1.026 RESID 29 (G): CA 47.254 47.254 47.276 -0.022 RESID 29 (G): H 8.680 8.680 8.212 0.468 RESID 30 (E): N 121.593 121.593 122.977 -1.384 RESID 30 (E): HA 4.274 4.274 4.197 0.077 RESID 30 (E): C 179.316 179.316 178.886 0.430 RESID 30 (E): CA 59.068 59.068 58.551 0.517 RESID 30 (E): CB 29.077 29.077 29.375 -0.298 RESID 30 (E): H 8.063 8.063 8.231 -0.168 RESID 31 (Y): N 123.143 123.143 121.998 1.145 RESID 31 (Y): HA 4.083 4.083 4.045 0.038 RESID 31 (Y): C 178.379 178.379 177.211 1.168 RESID 31 (Y): CA 62.406 62.406 61.765 0.641 RESID 31 (Y): CB 39.405 39.405 38.411 0.994 RESID 31 (Y): H 9.063 9.063 8.870 0.193 RESID 32 (R): N 123.458 123.458 119.741 3.717 RESID 32 (R): HA 4.281 4.281 3.901 0.380 RESID 32 (R): C 180.186 180.186 178.951 1.235 RESID 32 (R): CA 58.908 58.908 59.158 -0.250 RESID 32 (R): CB 29.708 29.708 29.957 -0.249 RESID 32 (R): H 9.321 9.321 8.568 0.753 RESID 33 (S): N 116.071 116.071 115.706 0.365 RESID 33 (S): HA 4.048 4.048 4.070 -0.022 RESID 33 (S): C 175.063 175.063 175.739 -0.676 RESID 33 (S): CA 61.856 61.856 61.036 0.820 RESID 33 (S): CB 62.779 62.779 63.015 -0.236 RESID 33 (S): H 8.078 8.078 7.989 0.089 RESID 34 (L): N 118.571 118.571 122.208 -3.637 RESID 34 (L): HA 4.342 4.342 4.186 0.156 RESID 34 (L): C 178.400 178.400 178.259 0.141 RESID 34 (L): CA 57.073 57.073 57.065 0.008 RESID 34 (L): CB 43.132 43.132 42.446 0.686 RESID 34 (L): H 7.167 7.167 7.497 -0.330 RESID 35 (T): N 106.425 106.425 108.479 -2.054 RESID 35 (T): HA 4.163 4.163 4.077 0.086 RESID 35 (T): C 176.259 176.259 175.907 0.352 RESID 35 (T): CA 62.637 62.637 62.431 0.206 RESID 35 (T): CB 71.659 71.659 69.631 2.028 RESID 35 (T): H 8.168 8.168 7.887 0.281 RESID 36 (G): N 112.162 112.162 111.407 0.755 RESID 36 (G): C 172.464 172.464 172.883 -0.419 RESID 36 (G): CA 45.225 45.225 45.171 0.054 RESID 36 (G): H 8.759 8.759 8.082 0.677 RESID 37 (D): N 121.106 121.106 118.544 2.562 RESID 37 (D): HA 4.733 4.733 4.804 -0.071 RESID 37 (D): C 173.861 173.861 174.266 -0.405 RESID 37 (D): CA 52.159 52.159 52.065 0.094 RESID 37 (D): CB 44.573 44.573 43.750 0.823 RESID 37 (D): H 8.414 8.414 7.515 0.899 RESID 38 (W): N 115.206 115.206 119.086 -3.880 RESID 38 (W): HA 5.107 5.107 5.013 0.094 RESID 38 (W): C 177.125 177.125 177.742 -0.617 RESID 38 (W): CA 54.889 54.889 56.295 -1.406 RESID 38 (W): CB 31.592 31.592 31.067 0.525 RESID 38 (W): H 8.016 8.016 8.385 -0.369 RESID 39 (I): N 123.723 123.723 123.059 0.664 RESID 39 (I): HA 3.512 3.512 3.569 -0.057 RESID 39 (I): C 177.199 177.199 175.653 1.546 RESID 39 (I): CA 60.467 60.467 60.287 0.180 RESID 39 (I): CB 38.133 38.133 36.736 1.397 RESID 39 (I): H 10.079 10.079 9.278 0.801 RESID 40 (P): HA 4.600 4.600 4.917 -0.317 RESID 40 (P): C 174.997 174.997 177.246 -2.249 RESID 40 (P): CA 62.511 62.511 62.293 0.218 RESID 40 (P): CB 27.857 27.857 29.681 -1.824 RESID 41 (F): N 118.808 118.808 120.009 -1.201 RESID 41 (F): HA 3.737 3.737 4.211 -0.474 RESID 41 (F): C 175.891 175.891 176.757 -0.866 RESID 41 (F): CA 60.911 60.911 62.046 -1.135 RESID 41 (F): CB 38.412 38.412 37.573 0.839 RESID 41 (F): H 7.647 7.647 7.876 -0.229 RESID 42 (K): N 123.543 123.543 119.623 3.920 RESID 42 (K): HA 4.763 4.763 4.100 0.663 RESID 42 (K): C 181.828 181.828 178.667 3.161 RESID 42 (K): CA 58.959 58.959 58.448 0.511 RESID 42 (K): CB 31.599 31.599 31.506 0.094 RESID 42 (K): H 7.387 7.387 7.173 0.214 RESID 43 (Q): N 123.171 123.171 118.470 4.701 RESID 43 (Q): HA 3.896 3.896 4.012 -0.116 RESID 43 (Q): C 178.167 178.167 177.929 0.238 RESID 43 (Q): CA 59.066 59.066 58.376 0.690 RESID 43 (Q): CB 27.702 27.702 28.457 -0.755 RESID 43 (Q): H 8.567 8.567 7.735 0.832 RESID 44 (L): N 116.472 116.472 118.321 -1.849 RESID 44 (L): HA 4.255 4.255 4.203 0.052 RESID 44 (L): C 176.103 176.103 178.073 -1.970 RESID 44 (L): CA 55.308 55.308 56.105 -0.797 RESID 44 (L): CB 41.374 41.374 42.862 -1.488 RESID 44 (L): H 7.544 7.544 8.314 -0.770 RESID 45 (G): N 104.932 104.932 103.914 1.018 RESID 45 (G): C 173.844 173.844 174.417 -0.573 RESID 45 (G): CA 44.826 44.826 44.418 0.408 RESID 45 (G): H 7.741 7.741 7.868 -0.127 RESID 46 (Y): N 119.946 119.946 120.993 -1.047 RESID 46 (Y): HA 4.839 4.839 4.861 -0.022 RESID 46 (Y): C 174.575 174.575 174.943 -0.368 RESID 46 (Y): CA 56.349 56.349 56.073 0.276 RESID 46 (Y): CB 41.464 41.464 38.448 3.016 RESID 46 (Y): H 8.332 8.332 7.982 0.350 RESID 47 (P): HA 4.556 4.556 4.543 0.013 RESID 47 (P): C 177.125 177.125 176.216 0.909 RESID 47 (P): CA 64.115 64.115 64.949 -0.834 RESID 47 (P): CB 32.152 32.152 31.917 0.235 RESID 48 (T): N 105.643 105.643 107.269 -1.626 RESID 48 (T): HA 4.129 4.129 4.319 -0.190 RESID 48 (T): C 173.270 173.270 174.523 -1.253 RESID 48 (T): CA 58.738 58.738 59.870 -1.132 RESID 48 (T): CB 73.254 73.254 71.521 1.733 RESID 48 (T): H 6.939 6.939 7.692 -0.753 RESID 49 (L): N 121.743 121.743 122.756 -1.013 RESID 49 (L): HA 3.325 3.325 3.835 -0.510 RESID 49 (L): C 178.195 178.195 178.673 -0.478 RESID 49 (L): CA 57.551 57.551 57.685 -0.134 RESID 49 (L): CB 40.517 40.517 40.533 -0.016 RESID 49 (L): H 7.849 7.849 8.111 -0.262 RESID 50 (E): N 118.706 118.706 118.853 -0.147 RESID 50 (E): HA 3.411 3.411 3.884 -0.473 RESID 50 (E): C 176.853 176.853 178.515 -1.662 RESID 50 (E): CA 60.720 60.720 59.389 1.331 RESID 50 (E): CB 28.696 28.696 28.738 -0.042 RESID 50 (E): H 8.981 8.981 8.734 0.247 RESID 51 (A): N 119.673 119.673 122.600 -2.927 RESID 51 (A): HA 3.885 3.885 4.031 -0.146 RESID 51 (A): C 180.232 180.232 179.374 0.858 RESID 51 (A): CA 55.127 55.127 55.016 0.111 RESID 51 (A): CB 18.345 18.345 18.488 -0.143 RESID 51 (A): H 8.001 8.001 7.764 0.237 RESID 52 (Y): N 117.474 117.474 120.225 -2.751 RESID 52 (Y): HA 2.898 2.898 3.275 -0.377 RESID 52 (Y): C 178.563 178.563 177.259 1.304 RESID 52 (Y): CA 59.876 59.876 61.237 -1.361 RESID 52 (Y): CB 37.365 37.365 38.260 -0.895 RESID 52 (Y): H 7.218 7.218 7.962 -0.744 RESID 53 (L): N 121.106 121.106 117.639 3.467 RESID 53 (L): HA 3.221 3.221 3.722 -0.501 RESID 53 (L): C 179.706 179.706 179.291 0.415 RESID 53 (L): CA 57.334 57.334 57.435 -0.101 RESID 53 (L): CB 40.788 40.788 41.684 -0.896 RESID 53 (L): H 8.440 8.440 8.053 0.388 RESID 54 (R): N 116.303 116.303 120.071 -3.768 RESID 54 (R): HA 3.722 3.722 4.015 -0.293 RESID 54 (R): C 176.071 176.071 177.822 -1.751 RESID 54 (R): CA 58.463 58.463 58.632 -0.169 RESID 54 (R): CB 29.735 29.735 29.937 -0.202 RESID 54 (R): H 7.998 7.998 8.614 -0.616 RESID 55 (S): N 115.365 115.365 113.038 2.327 RESID 55 (S): HA 4.357 4.357 4.379 -0.022 RESID 55 (S): C 173.970 173.970 173.938 0.032 RESID 55 (S): CA 59.762 59.762 60.164 -0.402 RESID 55 (S): CB 63.886 63.886 63.328 0.558 RESID 55 (S): H 7.491 7.491 7.566 -0.075 RESID 56 (V): N 113.059 113.059 119.725 -6.666 RESID 56 (V): HA 5.090 5.090 4.536 0.554 RESID 56 (V): C 174.276 174.276 173.772 0.504 RESID 56 (V): CA 58.444 58.444 58.851 -0.407 RESID 56 (V): CB 31.559 31.559 32.730 -1.171 RESID 56 (V): H 6.729 6.729 6.975 -0.246 RESID 57 (P): HA 4.902 4.902 4.720 0.182 RESID 57 (P): C 177.563 177.563 177.178 0.385 RESID 57 (P): CA 64.541 64.541 64.591 -0.050 RESID 57 (P): CB 31.768 31.768 31.736 0.032 RESID 58 (A): N 120.004 120.004 120.000 0.004 RESID 58 (A): HA 4.327 4.327 4.290 0.037 RESID 58 (A): C 177.191 177.191 177.892 -0.701 RESID 58 (A): CA 52.795 52.795 53.361 -0.566 RESID 58 (A): CB 18.427 18.427 19.438 -1.011 RESID 58 (A): H 8.397 8.397 8.223 0.174 RESID 59 (V): N 116.635 116.635 113.292 3.343 RESID 59 (V): HA 4.032 4.032 4.290 -0.258 RESID 59 (V): C 174.238 174.238 174.902 -0.664 RESID 59 (V): CA 63.741 63.741 62.780 0.961 RESID 59 (V): CB 34.115 34.115 34.873 -0.758 RESID 59 (V): H 8.080 8.080 7.635 0.445 RESID 60 (V): N 117.153 117.153 118.535 -1.382 RESID 60 (V): HA 4.911 4.911 4.645 0.266 RESID 60 (V): C 172.258 172.258 173.632 -1.374 RESID 60 (V): CA 59.006 59.006 60.748 -1.742 RESID 60 (V): CB 35.461 35.461 36.531 -1.070 RESID 60 (V): H 7.791 7.791 8.113 -0.322 RESID 61 (R): N 129.658 129.658 121.655 8.003 RESID 61 (R): HA 4.727 4.727 4.704 0.023 RESID 61 (R): C 174.437 174.437 173.601 0.836 RESID 61 (R): CA 54.117 54.117 55.527 -1.410 RESID 61 (R): CB 32.754 32.754 34.185 -1.431 RESID 61 (R): H 9.208 9.208 8.991 0.217 RESID 62 (I): N 125.775 125.775 118.105 7.670 RESID 62 (I): HA 4.917 4.917 5.397 -0.480 RESID 62 (I): C 175.842 175.842 174.572 1.270 RESID 62 (I): CA 59.545 59.545 59.830 -0.285 RESID 62 (I): CB 39.645 39.645 42.428 -2.783 RESID 62 (I): H 8.736 8.736 8.315 0.421 RESID 63 (E): N 127.114 127.114 122.900 4.214 RESID 63 (E): HA 4.677 4.677 4.718 -0.041 RESID 63 (E): C 174.409 174.409 175.377 -0.968 RESID 63 (E): CA 54.791 54.791 55.346 -0.555 RESID 63 (E): CB 33.078 33.078 32.589 0.489 RESID 63 (E): H 9.197 9.197 9.038 0.159 RESID 64 (A): N 127.913 127.913 129.804 -1.891 RESID 64 (A): HA 5.026 5.026 4.683 0.343 RESID 64 (A): C 177.717 177.717 176.973 0.744 RESID 64 (A): CA 51.070 51.070 51.959 -0.889 RESID 64 (A): CB 19.550 19.550 19.093 0.457 RESID 64 (A): H 8.779 8.779 8.575 0.204 RESID 65 (S): N 119.364 119.364 118.857 0.507 RESID 65 (S): HA 4.665 4.665 4.715 -0.050 RESID 65 (S): C 176.518 176.518 176.729 -0.211 RESID 65 (S): CA 57.096 57.096 56.428 0.668 RESID 65 (S): CB 65.234 65.234 64.489 0.745 RESID 65 (S): H 8.951 8.951 8.653 0.298 RESID 66 (R): N 123.143 123.143 125.534 -2.391 RESID 66 (R): HA 4.153 4.153 4.143 0.010 RESID 66 (R): C 177.356 177.356 176.237 1.119 RESID 66 (R): CA 58.973 58.973 58.318 0.655 RESID 66 (R): CB 29.659 29.659 29.285 0.374 RESID 66 (R): H 9.075 9.075 8.797 0.278 RESID 67 (S): N 112.081 112.081 114.923 -2.842 RESID 67 (S): HA 4.416 4.416 4.397 0.019 RESID 67 (S): C 175.146 175.146 175.382 -0.236 RESID 67 (S): CA 58.413 58.413 58.602 -0.189 RESID 67 (S): CB 63.477 63.477 63.602 -0.125 RESID 67 (S): H 8.083 8.083 8.019 0.064 RESID 68 (G): N 110.519 110.519 109.311 1.208 RESID 68 (G): C 174.116 174.116 173.997 0.119 RESID 68 (G): CA 45.114 45.114 45.267 -0.153 RESID 68 (G): H 7.974 7.974 7.976 -0.002 RESID 69 (E): N 120.663 120.663 120.205 0.458 RESID 69 (E): HA 4.289 4.289 4.494 -0.205 RESID 69 (E): C 175.352 175.352 175.250 0.102 RESID 69 (E): CA 56.082 56.082 55.286 0.796 RESID 69 (E): CB 30.517 30.517 30.911 -0.394 RESID 69 (E): H 7.630 7.630 7.939 -0.309 RESID 70 (I): N 125.775 125.775 121.053 4.722 RESID 70 (I): HA 4.367 4.367 4.890 -0.523 RESID 70 (I): C 174.613 174.613 173.959 0.654 RESID 70 (I): CA 60.876 60.876 59.425 1.451 RESID 70 (I): CB 37.465 37.465 41.316 -3.851 RESID 70 (I): H 8.753 8.753 8.290 0.463 RESID 71 (V): N 128.300 128.300 127.913 0.387 RESID 71 (V): HA 4.153 4.153 4.337 -0.184 RESID 71 (V): C 173.544 173.544 174.674 -1.130 RESID 71 (V): CA 61.736 61.736 60.663 1.073 RESID 71 (V): CB 33.763 33.763 33.603 0.160 RESID 71 (V): H 8.724 8.724 8.724 0.000 RESID 72 (C): N 122.823 122.823 125.526 -2.703 RESID 72 (C): HA 4.948 4.948 4.929 0.019 RESID 72 (C): C 173.200 173.200 173.865 -0.665 RESID 72 (C): CA 57.176 57.176 58.232 -1.056 RESID 72 (C): CB 29.712 29.712 29.008 0.705 RESID 72 (C): H 8.200 8.200 8.730 -0.530 RESID 73 (Y): N 119.584 119.584 119.146 0.438 RESID 73 (Y): HA 5.013 5.013 4.767 0.246 RESID 73 (Y): C 175.779 175.779 174.920 0.859 RESID 73 (Y): CA 56.289 56.289 57.100 -0.811 RESID 73 (Y): CB 42.505 42.505 43.100 -0.595 RESID 73 (Y): H 9.265 9.265 9.276 -0.011 RESID 74 (A): N 122.844 122.844 121.974 0.870 RESID 74 (A): HA 4.423 4.423 4.671 -0.248 RESID 74 (A): C 177.907 177.907 175.809 2.098 RESID 74 (A): CA 52.151 52.151 51.148 1.003 RESID 74 (A): CB 18.915 18.915 21.018 -2.103 RESID 74 (A): H 9.145 9.145 8.984 0.161 RESID 75 (V): N 123.434 123.434 116.641 6.793 RESID 75 (V): HA 3.826 3.826 4.378 -0.552 RESID 75 (V): C 174.995 174.995 174.800 0.195 RESID 75 (V): CA 63.379 63.379 61.880 1.499 RESID 75 (V): CB 32.715 32.715 34.643 -1.928 RESID 75 (V): H 7.894 7.894 8.656 -0.762 N HA C CA CB H RESID 3 (E): 0.307 0.209 -1.011 -1.840 -0.908 -0.398 RESID 4 (A): 0.662 -0.222 1.135 0.559 0.546 0.280 RESID 5 (D): -2.225 -0.048 -0.162 -0.159 -0.360 -0.201 RESID 6 (L): 1.019 0.108 -0.035 -0.020 -0.466 -0.709 RESID 7 (V): 3.861 0.200 0.712 -0.967 0.471 -0.052 RESID 8 (S): -5.501 -0.186 -0.373 -0.474 -1.424 -0.230 RESID 9 (K): 0.066 0.047 1.228 0.383 0.461 -0.619 RESID 10 (M): 0.841 0.290 -0.130 -1.992 -1.069 0.152 RESID 11 (L): -0.182 0.089 0.554 -0.959 0.371 0.663 RESID 12 (R): -1.161 -0.029 -0.448 1.233 0.157 -0.226 RESID 13 (A): -1.748 0.032 1.153 0.392 -0.319 -0.591 RESID 14 (V): 0.172 0.465 0.509 -1.061 1.207 0.187 RESID 15 (L): 1.411 0.053 0.763 0.723 0.522 0.304 RESID 16 (Q): 0.415 -0.082 -1.647 0.366 -0.151 0.431 RESID 17 (S): -5.173 0.064 -2.907 -1.864 -0.042 -0.598 RESID 18 (H): 1.123 -0.017 -0.294 1.770 1.092 -0.501 RESID 19 (K): 3.046 0.034 -0.089 0.798 0.080 1.198 RESID 20 (N): -0.715 0.448 -0.646 -1.394 -0.513 0.506 RESID 21 (G): 1.112 ----- -0.608 0.493 ----- -0.052 RESID 22 (I): 1.723 -0.312 0.360 -0.198 0.874 0.432 RESID 23 (V): 2.438 0.046 0.023 -0.071 -0.187 0.217 RESID 24 (L): 2.676 -0.376 -1.005 1.373 0.480 0.588 RESID 25 (P): ----- 0.126 -1.599 -0.180 0.580 ----- RESID 26 (R): -4.148 0.398 -1.025 -3.375 0.987 0.091 RESID 27 (L): 1.093 -0.128 -0.581 0.856 1.025 -0.780 RESID 28 (Q): -0.291 0.677 -0.197 0.546 -0.562 1.242 RESID 29 (G): -2.648 ----- 1.026 -0.022 ----- 0.468 RESID 30 (E): -1.384 0.077 0.430 0.517 -0.298 -0.168 RESID 31 (Y): 1.145 0.038 1.168 0.641 0.994 0.193 RESID 32 (R): 3.717 0.380 1.235 -0.250 -0.249 0.753 RESID 33 (S): 0.365 -0.022 -0.676 0.820 -0.236 0.089 RESID 34 (L): -3.637 0.156 0.141 0.008 0.686 -0.330 RESID 35 (T): -2.054 0.086 0.352 0.206 2.028 0.281 RESID 36 (G): 0.755 ----- -0.419 0.054 ----- 0.677 RESID 37 (D): 2.562 -0.071 -0.405 0.094 0.823 0.899 RESID 38 (W): -3.880 0.094 -0.617 -1.406 0.525 -0.369 RESID 39 (I): 0.664 -0.057 1.546 0.180 1.397 0.801 RESID 40 (P): ----- -0.317 -2.249 0.218 -1.824 ----- RESID 41 (F): -1.201 -0.474 -0.866 -1.135 0.839 -0.229 RESID 42 (K): 3.920 0.663 3.161 0.511 0.094 0.214 RESID 43 (Q): 4.701 -0.116 0.238 0.690 -0.755 0.832 RESID 44 (L): -1.849 0.052 -1.970 -0.797 -1.488 -0.770 RESID 45 (G): 1.018 ----- -0.573 0.408 ----- -0.127 RESID 46 (Y): -1.047 -0.022 -0.368 0.276 3.016 0.350 RESID 47 (P): ----- 0.013 0.909 -0.834 0.235 ----- RESID 48 (T): -1.626 -0.190 -1.253 -1.132 1.733 -0.753 RESID 49 (L): -1.013 -0.510 -0.478 -0.134 -0.016 -0.262 RESID 50 (E): -0.147 -0.473 -1.662 1.331 -0.042 0.247 RESID 51 (A): -2.927 -0.146 0.858 0.111 -0.143 0.237 RESID 52 (Y): -2.751 -0.377 1.304 -1.361 -0.895 -0.744 RESID 53 (L): 3.467 -0.501 0.415 -0.101 -0.896 0.388 RESID 54 (R): -3.768 -0.293 -1.751 -0.169 -0.202 -0.616 RESID 55 (S): 2.327 -0.022 0.032 -0.402 0.558 -0.075 RESID 56 (V): -6.666 0.554 0.504 -0.407 -1.171 -0.246 RESID 57 (P): ----- 0.182 0.385 -0.050 0.032 ----- RESID 58 (A): 0.004 0.037 -0.701 -0.566 -1.011 0.174 RESID 59 (V): 3.343 -0.258 -0.664 0.961 -0.758 0.445 RESID 60 (V): -1.382 0.266 -1.374 -1.742 -1.070 -0.322 RESID 61 (R): 8.003 0.023 0.836 -1.410 -1.431 0.217 RESID 62 (I): 7.670 -0.480 1.270 -0.285 -2.783 0.421 RESID 63 (E): 4.214 -0.041 -0.968 -0.555 0.489 0.159 RESID 64 (A): -1.891 0.343 0.744 -0.889 0.457 0.204 RESID 65 (S): 0.507 -0.050 -0.211 0.668 0.745 0.298 RESID 66 (R): -2.391 0.010 1.119 0.655 0.374 0.278 RESID 67 (S): -2.842 0.019 -0.236 -0.189 -0.125 0.064 RESID 68 (G): 1.208 ----- 0.119 -0.153 ----- -0.002 RESID 69 (E): 0.458 -0.205 0.102 0.796 -0.394 -0.309 RESID 70 (I): 4.722 -0.523 0.654 1.451 -3.851 0.463 RESID 71 (V): 0.387 -0.184 -1.130 1.073 0.160 0.000 RESID 72 (C): -2.703 0.019 -0.665 -1.056 0.705 -0.530 RESID 73 (Y): 0.438 0.246 0.859 -0.811 -0.595 -0.011 RESID 74 (A): 0.870 -0.248 2.098 1.003 -2.103 0.161 RESID 75 (V): 6.793 -0.552 0.195 1.499 -1.928 -0.762 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 70 Average Difference: -0.268 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 79 Average Difference: -0.030 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 74 Average Difference: 0.054 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 74 Average Difference: 0.076 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 69 Average Difference: 0.088 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 70 Average Difference: -0.059 +/- 0.477 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 121.693 3.214 RESID 2 (L): HA 4.299 4.299 4.270 0.029 RESID 2 (L): C 177.892 177.892 178.164 -0.272 RESID 2 (L): CA 55.749 55.749 54.537 1.212 RESID 2 (L): CB 42.001 42.001 42.337 -0.336 RESID 2 (L): H 8.636 8.636 8.502 0.134 RESID 3 (E): N 122.649 122.649 122.034 0.615 RESID 3 (E): HA 4.172 4.172 3.949 0.223 RESID 3 (E): C 177.481 177.481 178.537 -1.056 RESID 3 (E): CA 58.106 58.106 60.068 -1.962 RESID 3 (E): CB 28.874 28.874 29.730 -0.856 RESID 3 (E): H 8.594 8.594 8.950 -0.356 RESID 4 (A): N 121.929 121.929 121.196 0.733 RESID 4 (A): HA 3.944 3.944 4.190 -0.246 RESID 4 (A): C 180.419 180.419 179.424 0.995 RESID 4 (A): CA 55.686 55.686 55.088 0.598 RESID 4 (A): CB 18.587 18.587 18.012 0.574 RESID 4 (A): H 8.744 8.744 8.385 0.359 RESID 5 (D): N 117.514 117.514 119.621 -2.107 RESID 5 (D): HA 4.482 4.482 4.523 -0.041 RESID 5 (D): C 178.010 178.010 178.229 -0.219 RESID 5 (D): CA 56.603 56.603 56.781 -0.178 RESID 5 (D): CB 40.353 40.353 40.722 -0.369 RESID 5 (D): H 8.071 8.071 8.279 -0.208 RESID 6 (L): N 122.640 122.640 121.419 1.221 RESID 6 (L): HA 4.165 4.165 4.094 0.071 RESID 6 (L): C 178.699 178.699 178.658 0.041 RESID 6 (L): CA 57.986 57.986 58.321 -0.334 RESID 6 (L): CB 41.675 41.675 42.172 -0.497 RESID 6 (L): H 7.713 7.713 8.382 -0.669 RESID 7 (V): N 119.303 119.303 115.721 3.582 RESID 7 (V): HA 4.025 4.025 3.853 0.172 RESID 7 (V): C 178.570 178.570 178.112 0.458 RESID 7 (V): CA 65.683 65.683 66.400 -0.717 RESID 7 (V): CB 31.841 31.841 30.621 1.220 RESID 7 (V): H 8.115 8.115 8.112 0.003 RESID 8 (S): N 113.146 113.146 118.715 -5.569 RESID 8 (S): HA 4.042 4.042 4.366 -0.324 RESID 8 (S): C 176.364 176.364 176.881 -0.517 RESID 8 (S): CA 62.600 62.600 62.654 -0.054 RESID 8 (S): CB 61.596 61.596 63.159 -1.563 RESID 8 (S): H 7.796 7.796 8.225 -0.429 RESID 9 (K): N 121.690 121.690 121.985 -0.295 RESID 9 (K): HA 4.044 4.044 4.014 0.030 RESID 9 (K): C 180.048 180.048 178.797 1.251 RESID 9 (K): CA 60.002 60.002 59.693 0.309 RESID 9 (K): CB 32.839 32.839 32.334 0.506 RESID 9 (K): H 7.754 7.754 8.330 -0.576 RESID 10 (M): N 119.794 119.794 118.628 1.166 RESID 10 (M): HA 4.420 4.420 4.164 0.256 RESID 10 (M): C 178.151 178.151 178.121 0.030 RESID 10 (M): CA 57.095 57.095 57.872 -0.777 RESID 10 (M): CB 31.599 31.599 31.834 -0.235 RESID 10 (M): H 8.451 8.451 8.457 -0.006 RESID 11 (L): N 122.035 122.035 122.112 -0.077 RESID 11 (L): HA 4.207 4.207 4.137 0.070 RESID 11 (L): C 178.526 178.526 178.133 0.393 RESID 11 (L): CA 58.178 58.178 59.119 -0.941 RESID 11 (L): CB 42.148 42.148 41.751 0.397 RESID 11 (L): H 9.301 9.301 8.774 0.527 RESID 12 (R): N 118.150 118.150 119.313 -1.163 RESID 12 (R): HA 3.839 3.839 3.866 -0.027 RESID 12 (R): C 177.951 177.951 178.390 -0.439 RESID 12 (R): CA 60.500 60.500 59.284 1.216 RESID 12 (R): CB 29.966 29.966 29.805 0.161 RESID 12 (R): H 8.248 8.248 8.408 -0.160 RESID 13 (A): N 120.291 120.291 122.056 -1.765 RESID 13 (A): HA 4.150 4.150 4.122 0.028 RESID 13 (A): C 181.072 181.072 179.929 1.143 RESID 13 (A): CA 55.371 55.371 54.993 0.378 RESID 13 (A): CB 17.845 17.845 18.158 -0.313 RESID 13 (A): H 7.587 7.587 8.210 -0.623 RESID 14 (V): N 119.183 119.183 118.954 0.229 RESID 14 (V): HA 3.858 3.858 3.404 0.454 RESID 14 (V): C 178.531 178.531 178.039 0.492 RESID 14 (V): CA 65.552 65.552 66.562 -1.010 RESID 14 (V): CB 32.190 32.190 30.981 1.209 RESID 14 (V): H 8.324 8.324 8.064 0.260 RESID 15 (L): N 120.498 120.498 119.104 1.394 RESID 15 (L): HA 3.985 3.985 3.922 0.063 RESID 15 (L): C 179.935 179.935 179.162 0.773 RESID 15 (L): CA 58.474 58.474 57.764 0.710 RESID 15 (L): CB 41.885 41.885 41.383 0.502 RESID 15 (L): H 8.388 8.388 8.070 0.318 RESID 16 (Q): N 117.835 117.835 117.115 0.720 RESID 16 (Q): HA 3.981 3.981 4.087 -0.106 RESID 16 (Q): C 177.304 177.304 179.263 -1.959 RESID 16 (Q): CA 58.668 58.668 58.397 0.271 RESID 16 (Q): CB 28.274 28.274 28.329 -0.055 RESID 16 (Q): H 8.689 8.689 8.297 0.392 RESID 17 (S): N 111.043 111.043 116.412 -5.369 RESID 17 (S): HA 4.386 4.386 4.362 0.024 RESID 17 (S): C 173.630 173.630 176.497 -2.867 RESID 17 (S): CA 59.252 59.252 61.581 -2.329 RESID 17 (S): CB 63.600 63.600 63.602 -0.002 RESID 17 (S): H 7.461 7.461 8.136 -0.675 RESID 18 (H): N 121.324 121.324 120.316 1.008 RESID 18 (H): HA 4.824 4.824 4.860 -0.036 RESID 18 (H): C 174.835 174.835 175.219 -0.384 RESID 18 (H): CA 54.386 54.386 53.008 1.378 RESID 18 (H): CB 28.657 28.657 27.661 0.996 RESID 18 (H): H 7.692 7.692 8.030 -0.338 RESID 19 (K): N 123.925 123.925 121.638 2.287 RESID 19 (K): HA 4.161 4.161 4.223 -0.062 RESID 19 (K): C 177.562 177.562 177.950 -0.388 RESID 19 (K): CA 59.316 59.316 58.229 1.087 RESID 19 (K): CB 32.202 32.202 31.820 0.382 RESID 19 (K): H 8.809 8.809 7.795 1.014 RESID 20 (N): N 115.473 115.473 116.685 -1.212 RESID 20 (N): HA 5.073 5.073 4.711 0.362 RESID 20 (N): C 174.783 174.783 175.832 -1.049 RESID 20 (N): CA 52.835 52.835 53.430 -0.595 RESID 20 (N): CB 38.540 38.540 39.070 -0.530 RESID 20 (N): H 8.784 8.784 8.213 0.571 RESID 21 (G): N 107.402 107.402 108.500 -1.098 RESID 21 (G): C 172.572 172.572 172.827 -0.255 RESID 21 (G): CA 44.739 44.739 44.481 0.258 RESID 21 (G): H 7.743 7.743 7.902 -0.159 RESID 22 (I): N 117.796 117.796 115.776 2.020 RESID 22 (I): HA 4.272 4.272 4.662 -0.390 RESID 22 (I): C 175.452 175.452 175.145 0.307 RESID 22 (I): CA 59.468 59.468 59.255 0.213 RESID 22 (I): CB 41.833 41.833 40.676 1.157 RESID 22 (I): H 8.509 8.509 7.930 0.579 RESID 23 (V): N 124.597 124.597 122.541 2.056 RESID 23 (V): HA 4.585 4.585 4.527 0.058 RESID 23 (V): C 177.566 177.566 177.455 0.111 RESID 23 (V): CA 62.227 62.227 62.282 -0.055 RESID 23 (V): CB 31.945 31.945 32.116 -0.171 RESID 23 (V): H 8.524 8.524 8.351 0.173 RESID 24 (L): N 124.858 124.858 122.311 2.547 RESID 24 (L): HA 4.011 4.011 4.414 -0.403 RESID 24 (L): C 175.569 175.569 176.605 -1.036 RESID 24 (L): CA 60.394 60.394 59.007 1.387 RESID 24 (L): CB 39.402 39.402 38.901 0.501 RESID 24 (L): H 8.816 8.816 8.140 0.676 RESID 25 (P): HA 4.401 4.401 4.251 0.150 RESID 25 (P): C 177.600 177.600 179.247 -1.647 RESID 25 (P): CA 65.549 65.549 65.837 -0.287 RESID 25 (P): CB 31.458 31.458 30.837 0.621 RESID 26 (R): N 115.136 115.136 119.291 -4.155 RESID 26 (R): HA 4.511 4.511 4.109 0.402 RESID 26 (R): C 177.152 177.152 178.255 -1.103 RESID 26 (R): CA 55.853 55.853 59.358 -3.505 RESID 26 (R): CB 30.981 30.981 29.961 1.020 RESID 26 (R): H 7.869 7.869 7.786 0.083 RESID 27 (L): N 122.984 122.984 121.748 1.236 RESID 27 (L): HA 3.842 3.842 3.988 -0.146 RESID 27 (L): C 177.872 177.872 178.542 -0.670 RESID 27 (L): CA 59.458 59.458 58.670 0.787 RESID 27 (L): CB 42.326 42.326 41.361 0.965 RESID 27 (L): H 7.870 7.870 8.675 -0.805 RESID 28 (Q): N 117.382 117.382 117.778 -0.396 RESID 28 (Q): HA 4.689 4.689 4.081 0.608 RESID 28 (Q): C 178.888 178.888 179.132 -0.244 RESID 28 (Q): CA 60.243 60.243 59.725 0.518 RESID 28 (Q): CB 27.811 27.811 28.450 -0.639 RESID 28 (Q): H 9.217 9.217 8.125 1.092 RESID 29 (G): N 105.066 105.066 108.088 -3.022 RESID 29 (G): C 177.579 177.579 176.732 0.847 RESID 29 (G): CA 47.254 47.254 47.398 -0.144 RESID 29 (G): H 8.680 8.680 8.582 0.098 RESID 30 (E): N 121.593 121.593 122.961 -1.368 RESID 30 (E): HA 4.274 4.274 4.210 0.064 RESID 30 (E): C 179.316 179.316 178.744 0.572 RESID 30 (E): CA 59.068 59.068 58.671 0.397 RESID 30 (E): CB 29.077 29.077 29.375 -0.298 RESID 30 (E): H 8.063 8.063 8.441 -0.378 RESID 31 (Y): N 123.143 123.143 122.478 0.665 RESID 31 (Y): HA 4.083 4.083 4.058 0.025 RESID 31 (Y): C 178.379 178.379 177.261 1.118 RESID 31 (Y): CA 62.406 62.406 61.657 0.749 RESID 31 (Y): CB 39.405 39.405 38.505 0.899 RESID 31 (Y): H 9.063 9.063 8.846 0.217 RESID 32 (R): N 123.458 123.458 119.025 4.433 RESID 32 (R): HA 4.281 4.281 3.973 0.308 RESID 32 (R): C 180.186 180.186 178.930 1.256 RESID 32 (R): CA 58.908 58.908 58.517 0.391 RESID 32 (R): CB 29.708 29.708 29.314 0.393 RESID 32 (R): H 9.321 9.321 8.661 0.660 RESID 33 (S): N 116.071 116.071 115.783 0.288 RESID 33 (S): HA 4.048 4.048 4.139 -0.091 RESID 33 (S): C 175.063 175.063 175.621 -0.558 RESID 33 (S): CA 61.856 61.856 61.493 0.363 RESID 33 (S): CB 62.779 62.779 62.835 -0.056 RESID 33 (S): H 8.078 8.078 7.860 0.218 RESID 34 (L): N 118.571 118.571 122.250 -3.679 RESID 34 (L): HA 4.342 4.342 4.203 0.139 RESID 34 (L): C 178.400 178.400 178.233 0.167 RESID 34 (L): CA 57.073 57.073 57.110 -0.037 RESID 34 (L): CB 43.132 43.132 42.330 0.802 RESID 34 (L): H 7.167 7.167 7.489 -0.322 RESID 35 (T): N 106.425 106.425 108.506 -2.081 RESID 35 (T): HA 4.163 4.163 4.005 0.158 RESID 35 (T): C 176.259 176.259 175.673 0.586 RESID 35 (T): CA 62.637 62.637 62.516 0.121 RESID 35 (T): CB 71.659 71.659 69.687 1.972 RESID 35 (T): H 8.168 8.168 7.957 0.211 RESID 36 (G): N 112.162 112.162 110.683 1.479 RESID 36 (G): C 172.464 172.464 173.127 -0.663 RESID 36 (G): CA 45.225 45.225 44.995 0.230 RESID 36 (G): H 8.759 8.759 7.702 1.057 RESID 37 (D): N 121.106 121.106 118.938 2.168 RESID 37 (D): HA 4.733 4.733 4.736 -0.003 RESID 37 (D): C 173.861 173.861 173.818 0.043 RESID 37 (D): CA 52.159 52.159 52.220 -0.061 RESID 37 (D): CB 44.573 44.573 43.085 1.488 RESID 37 (D): H 8.414 8.414 7.520 0.894 RESID 38 (W): N 115.206 115.206 119.206 -4.000 RESID 38 (W): HA 5.107 5.107 4.977 0.130 RESID 38 (W): C 177.125 177.125 177.721 -0.596 RESID 38 (W): CA 54.889 54.889 55.962 -1.073 RESID 38 (W): CB 31.592 31.592 31.087 0.505 RESID 38 (W): H 8.016 8.016 8.299 -0.283 RESID 39 (I): N 123.723 123.723 123.522 0.201 RESID 39 (I): HA 3.512 3.512 3.676 -0.164 RESID 39 (I): C 177.199 177.199 176.288 0.911 RESID 39 (I): CA 60.467 60.467 61.344 -0.877 RESID 39 (I): CB 38.133 38.133 37.839 0.294 RESID 39 (I): H 10.079 10.079 9.146 0.933 RESID 40 (P): HA 4.600 4.600 4.732 -0.132 RESID 40 (P): C 174.997 174.997 176.777 -1.780 RESID 40 (P): CA 62.511 62.511 62.376 0.135 RESID 40 (P): CB 27.857 27.857 29.436 -1.579 RESID 41 (F): N 118.808 118.808 119.895 -1.087 RESID 41 (F): HA 3.737 3.737 4.175 -0.438 RESID 41 (F): C 175.891 175.891 176.941 -1.050 RESID 41 (F): CA 60.911 60.911 62.128 -1.217 RESID 41 (F): CB 38.412 38.412 37.551 0.861 RESID 41 (F): H 7.647 7.647 7.929 -0.282 RESID 42 (K): N 123.543 123.543 119.275 4.268 RESID 42 (K): HA 4.763 4.763 4.240 0.523 RESID 42 (K): C 181.828 181.828 178.704 3.124 RESID 42 (K): CA 58.959 58.959 57.828 1.131 RESID 42 (K): CB 31.599 31.599 31.299 0.300 RESID 42 (K): H 7.387 7.387 7.367 0.020 RESID 43 (Q): N 123.171 123.171 118.327 4.844 RESID 43 (Q): HA 3.896 3.896 4.016 -0.120 RESID 43 (Q): C 178.167 178.167 177.946 0.221 RESID 43 (Q): CA 59.066 59.066 58.543 0.523 RESID 43 (Q): CB 27.702 27.702 28.145 -0.443 RESID 43 (Q): H 8.567 8.567 7.892 0.675 RESID 44 (L): N 116.472 116.472 118.533 -2.061 RESID 44 (L): HA 4.255 4.255 4.166 0.089 RESID 44 (L): C 176.103 176.103 178.130 -2.027 RESID 44 (L): CA 55.308 55.308 56.148 -0.840 RESID 44 (L): CB 41.374 41.374 42.829 -1.455 RESID 44 (L): H 7.544 7.544 8.255 -0.711 RESID 45 (G): N 104.932 104.932 103.670 1.262 RESID 45 (G): C 173.844 173.844 174.404 -0.560 RESID 45 (G): CA 44.826 44.826 44.402 0.424 RESID 45 (G): H 7.741 7.741 7.888 -0.147 RESID 46 (Y): N 119.946 119.946 121.108 -1.162 RESID 46 (Y): HA 4.839 4.839 4.864 -0.025 RESID 46 (Y): C 174.575 174.575 174.969 -0.394 RESID 46 (Y): CA 56.349 56.349 56.036 0.313 RESID 46 (Y): CB 41.464 41.464 38.432 3.032 RESID 46 (Y): H 8.332 8.332 7.939 0.393 RESID 47 (P): HA 4.556 4.556 4.455 0.101 RESID 47 (P): C 177.125 177.125 176.846 0.279 RESID 47 (P): CA 64.115 64.115 64.767 -0.652 RESID 47 (P): CB 32.152 32.152 31.996 0.156 RESID 48 (T): N 105.643 105.643 106.553 -0.910 RESID 48 (T): HA 4.129 4.129 4.435 -0.306 RESID 48 (T): C 173.270 173.270 174.688 -1.418 RESID 48 (T): CA 58.738 58.738 59.613 -0.875 RESID 48 (T): CB 73.254 73.254 72.521 0.733 RESID 48 (T): H 6.939 6.939 7.628 -0.689 RESID 49 (L): N 121.743 121.743 122.888 -1.145 RESID 49 (L): HA 3.325 3.325 3.852 -0.527 RESID 49 (L): C 178.195 178.195 178.768 -0.573 RESID 49 (L): CA 57.551 57.551 57.476 0.075 RESID 49 (L): CB 40.517 40.517 40.311 0.206 RESID 49 (L): H 7.849 7.849 8.231 -0.382 RESID 50 (E): N 118.706 118.706 119.034 -0.328 RESID 50 (E): HA 3.411 3.411 3.885 -0.474 RESID 50 (E): C 176.853 176.853 178.502 -1.649 RESID 50 (E): CA 60.720 60.720 59.430 1.290 RESID 50 (E): CB 28.696 28.696 28.741 -0.045 RESID 50 (E): H 8.981 8.981 8.743 0.238 RESID 51 (A): N 119.673 119.673 122.668 -2.995 RESID 51 (A): HA 3.885 3.885 4.024 -0.139 RESID 51 (A): C 180.232 180.232 179.416 0.816 RESID 51 (A): CA 55.127 55.127 55.056 0.071 RESID 51 (A): CB 18.345 18.345 18.473 -0.128 RESID 51 (A): H 8.001 8.001 7.742 0.259 RESID 52 (Y): N 117.474 117.474 120.384 -2.910 RESID 52 (Y): HA 2.898 2.898 3.277 -0.379 RESID 52 (Y): C 178.563 178.563 177.590 0.973 RESID 52 (Y): CA 59.876 59.876 61.224 -1.348 RESID 52 (Y): CB 37.365 37.365 38.229 -0.864 RESID 52 (Y): H 7.218 7.218 8.013 -0.795 RESID 53 (L): N 121.106 121.106 118.298 2.808 RESID 53 (L): HA 3.221 3.221 3.611 -0.390 RESID 53 (L): C 179.706 179.706 179.267 0.439 RESID 53 (L): CA 57.334 57.334 57.555 -0.221 RESID 53 (L): CB 40.788 40.788 41.551 -0.763 RESID 53 (L): H 8.440 8.440 8.233 0.207 RESID 54 (R): N 116.303 116.303 119.955 -3.652 RESID 54 (R): HA 3.722 3.722 4.005 -0.283 RESID 54 (R): C 176.071 176.071 177.765 -1.694 RESID 54 (R): CA 58.463 58.463 58.638 -0.174 RESID 54 (R): CB 29.735 29.735 29.921 -0.186 RESID 54 (R): H 7.998 7.998 8.601 -0.603 RESID 55 (S): N 115.365 115.365 113.605 1.760 RESID 55 (S): HA 4.357 4.357 4.377 -0.020 RESID 55 (S): C 173.970 173.970 174.182 -0.212 RESID 55 (S): CA 59.762 59.762 59.989 -0.227 RESID 55 (S): CB 63.886 63.886 63.315 0.571 RESID 55 (S): H 7.491 7.491 7.492 -0.001 RESID 56 (V): N 113.059 113.059 120.603 -7.544 RESID 56 (V): HA 5.090 5.090 4.578 0.512 RESID 56 (V): C 174.276 174.276 173.859 0.417 RESID 56 (V): CA 58.444 58.444 58.859 -0.415 RESID 56 (V): CB 31.559 31.559 32.486 -0.927 RESID 56 (V): H 6.729 6.729 7.206 -0.477 RESID 57 (P): HA 4.902 4.902 4.710 0.192 RESID 57 (P): C 177.563 177.563 177.242 0.321 RESID 57 (P): CA 64.541 64.541 64.552 -0.010 RESID 57 (P): CB 31.768 31.768 31.779 -0.011 RESID 58 (A): N 120.004 120.004 120.073 -0.069 RESID 58 (A): HA 4.327 4.327 4.280 0.047 RESID 58 (A): C 177.191 177.191 177.852 -0.661 RESID 58 (A): CA 52.795 52.795 53.556 -0.762 RESID 58 (A): CB 18.427 18.427 19.325 -0.898 RESID 58 (A): H 8.397 8.397 8.064 0.333 RESID 59 (V): N 116.635 116.635 113.147 3.488 RESID 59 (V): HA 4.032 4.032 4.388 -0.356 RESID 59 (V): C 174.238 174.238 175.091 -0.853 RESID 59 (V): CA 63.741 63.741 62.865 0.876 RESID 59 (V): CB 34.115 34.115 34.990 -0.875 RESID 59 (V): H 8.080 8.080 7.687 0.393 RESID 60 (V): N 117.153 117.153 119.462 -2.309 RESID 60 (V): HA 4.911 4.911 4.591 0.320 RESID 60 (V): C 172.258 172.258 173.630 -1.372 RESID 60 (V): CA 59.006 59.006 61.028 -2.022 RESID 60 (V): CB 35.461 35.461 36.344 -0.884 RESID 60 (V): H 7.791 7.791 8.218 -0.427 RESID 61 (R): N 129.658 129.658 121.703 7.955 RESID 61 (R): HA 4.727 4.727 4.697 0.030 RESID 61 (R): C 174.437 174.437 173.606 0.831 RESID 61 (R): CA 54.117 54.117 55.512 -1.395 RESID 61 (R): CB 32.754 32.754 34.200 -1.446 RESID 61 (R): H 9.208 9.208 8.972 0.236 RESID 62 (I): N 125.775 125.775 117.979 7.796 RESID 62 (I): HA 4.917 4.917 5.348 -0.431 RESID 62 (I): C 175.842 175.842 174.540 1.302 RESID 62 (I): CA 59.545 59.545 59.851 -0.306 RESID 62 (I): CB 39.645 39.645 42.432 -2.787 RESID 62 (I): H 8.736 8.736 8.304 0.432 RESID 63 (E): N 127.114 127.114 122.972 4.142 RESID 63 (E): HA 4.677 4.677 4.716 -0.039 RESID 63 (E): C 174.409 174.409 175.365 -0.956 RESID 63 (E): CA 54.791 54.791 55.241 -0.450 RESID 63 (E): CB 33.078 33.078 32.212 0.867 RESID 63 (E): H 9.197 9.197 9.041 0.156 RESID 64 (A): N 127.913 127.913 129.986 -2.073 RESID 64 (A): HA 5.026 5.026 4.664 0.362 RESID 64 (A): C 177.717 177.717 177.178 0.539 RESID 64 (A): CA 51.070 51.070 51.730 -0.659 RESID 64 (A): CB 19.550 19.550 18.932 0.618 RESID 64 (A): H 8.779 8.779 8.666 0.113 RESID 65 (S): N 119.364 119.364 119.635 -0.271 RESID 65 (S): HA 4.665 4.665 4.540 0.125 RESID 65 (S): C 176.518 176.518 176.678 -0.160 RESID 65 (S): CA 57.096 57.096 56.978 0.118 RESID 65 (S): CB 65.234 65.234 64.210 1.024 RESID 65 (S): H 8.951 8.951 8.734 0.217 RESID 66 (R): N 123.143 123.143 126.382 -3.239 RESID 66 (R): HA 4.153 4.153 4.175 -0.022 RESID 66 (R): C 177.356 177.356 176.512 0.844 RESID 66 (R): CA 58.973 58.973 58.222 0.751 RESID 66 (R): CB 29.659 29.659 28.918 0.741 RESID 66 (R): H 9.075 9.075 8.942 0.133 RESID 67 (S): N 112.081 112.081 115.366 -3.285 RESID 67 (S): HA 4.416 4.416 4.368 0.048 RESID 67 (S): C 175.146 175.146 175.260 -0.114 RESID 67 (S): CA 58.413 58.413 58.386 0.027 RESID 67 (S): CB 63.477 63.477 63.554 -0.077 RESID 67 (S): H 8.083 8.083 7.710 0.373 RESID 68 (G): N 110.519 110.519 109.331 1.188 RESID 68 (G): C 174.116 174.116 173.522 0.594 RESID 68 (G): CA 45.114 45.114 45.194 -0.080 RESID 68 (G): H 7.974 7.974 7.854 0.120 RESID 69 (E): N 120.663 120.663 119.114 1.549 RESID 69 (E): HA 4.289 4.289 4.694 -0.405 RESID 69 (E): C 175.352 175.352 174.353 0.999 RESID 69 (E): CA 56.082 56.082 54.460 1.622 RESID 69 (E): CB 30.517 30.517 32.931 -2.414 RESID 69 (E): H 7.630 7.630 7.572 0.058 RESID 70 (I): N 125.775 125.775 121.303 4.472 RESID 70 (I): HA 4.367 4.367 4.993 -0.626 RESID 70 (I): C 174.613 174.613 173.604 1.009 RESID 70 (I): CA 60.876 60.876 59.264 1.612 RESID 70 (I): CB 37.465 37.465 41.755 -4.290 RESID 70 (I): H 8.753 8.753 8.377 0.376 RESID 71 (V): N 128.300 128.300 127.340 0.960 RESID 71 (V): HA 4.153 4.153 4.411 -0.258 RESID 71 (V): C 173.544 173.544 174.708 -1.164 RESID 71 (V): CA 61.736 61.736 60.812 0.924 RESID 71 (V): CB 33.763 33.763 33.574 0.189 RESID 71 (V): H 8.724 8.724 8.548 0.176 RESID 72 (C): N 122.823 122.823 125.320 -2.497 RESID 72 (C): HA 4.948 4.948 5.035 -0.087 RESID 72 (C): C 173.200 173.200 174.136 -0.936 RESID 72 (C): CA 57.176 57.176 56.969 0.207 RESID 72 (C): CB 29.712 29.712 28.551 1.161 RESID 72 (C): H 8.200 8.200 8.802 -0.602 RESID 73 (Y): N 119.584 119.584 119.001 0.583 RESID 73 (Y): HA 5.013 5.013 4.726 0.287 RESID 73 (Y): C 175.779 175.779 174.732 1.047 RESID 73 (Y): CA 56.289 56.289 57.075 -0.786 RESID 73 (Y): CB 42.505 42.505 42.960 -0.455 RESID 73 (Y): H 9.265 9.265 9.274 -0.009 RESID 74 (A): N 122.844 122.844 121.805 1.039 RESID 74 (A): HA 4.423 4.423 4.582 -0.159 RESID 74 (A): C 177.907 177.907 175.692 2.215 RESID 74 (A): CA 52.151 52.151 51.439 0.712 RESID 74 (A): CB 18.915 18.915 20.641 -1.726 RESID 74 (A): H 9.145 9.145 8.933 0.212 RESID 75 (V): N 123.434 123.434 117.218 6.216 RESID 75 (V): HA 3.826 3.826 4.360 -0.534 RESID 75 (V): C 174.995 174.995 174.755 0.240 RESID 75 (V): CA 63.379 63.379 62.188 1.191 RESID 75 (V): CB 32.715 32.715 35.227 -2.512 RESID 75 (V): H 7.894 7.894 8.622 -0.728 N HA C CA CB H RESID 3 (E): 0.615 0.223 -1.056 -1.962 -0.856 -0.356 RESID 4 (A): 0.733 -0.246 0.995 0.598 0.574 0.359 RESID 5 (D): -2.107 -0.041 -0.219 -0.178 -0.369 -0.208 RESID 6 (L): 1.221 0.071 0.041 -0.334 -0.497 -0.669 RESID 7 (V): 3.582 0.172 0.458 -0.717 1.220 0.003 RESID 8 (S): -5.569 -0.324 -0.517 -0.054 -1.563 -0.429 RESID 9 (K): -0.295 0.030 1.251 0.309 0.506 -0.576 RESID 10 (M): 1.166 0.256 0.030 -0.777 -0.235 -0.006 RESID 11 (L): -0.077 0.070 0.393 -0.941 0.397 0.527 RESID 12 (R): -1.163 -0.027 -0.439 1.216 0.161 -0.160 RESID 13 (A): -1.765 0.028 1.143 0.378 -0.313 -0.623 RESID 14 (V): 0.229 0.454 0.492 -1.010 1.209 0.260 RESID 15 (L): 1.394 0.063 0.773 0.710 0.502 0.318 RESID 16 (Q): 0.720 -0.106 -1.959 0.271 -0.055 0.392 RESID 17 (S): -5.369 0.024 -2.867 -2.329 -0.002 -0.675 RESID 18 (H): 1.008 -0.036 -0.384 1.378 0.996 -0.338 RESID 19 (K): 2.287 -0.062 -0.388 1.087 0.382 1.014 RESID 20 (N): -1.212 0.362 -1.049 -0.595 -0.530 0.571 RESID 21 (G): -1.098 ----- -0.255 0.258 ----- -0.159 RESID 22 (I): 2.020 -0.390 0.307 0.213 1.157 0.579 RESID 23 (V): 2.056 0.058 0.111 -0.055 -0.171 0.173 RESID 24 (L): 2.547 -0.403 -1.036 1.387 0.501 0.676 RESID 25 (P): ----- 0.150 -1.647 -0.287 0.621 ----- RESID 26 (R): -4.155 0.402 -1.103 -3.505 1.020 0.083 RESID 27 (L): 1.236 -0.146 -0.670 0.787 0.965 -0.805 RESID 28 (Q): -0.396 0.608 -0.244 0.518 -0.639 1.092 RESID 29 (G): -3.022 ----- 0.847 -0.144 ----- 0.098 RESID 30 (E): -1.368 0.064 0.572 0.397 -0.298 -0.378 RESID 31 (Y): 0.665 0.025 1.118 0.749 0.899 0.217 RESID 32 (R): 4.433 0.308 1.256 0.391 0.393 0.660 RESID 33 (S): 0.288 -0.091 -0.558 0.363 -0.056 0.218 RESID 34 (L): -3.679 0.139 0.167 -0.037 0.802 -0.322 RESID 35 (T): -2.081 0.158 0.586 0.121 1.972 0.211 RESID 36 (G): 1.479 ----- -0.663 0.230 ----- 1.057 RESID 37 (D): 2.168 -0.003 0.043 -0.061 1.488 0.894 RESID 38 (W): -4.000 0.130 -0.596 -1.073 0.505 -0.283 RESID 39 (I): 0.201 -0.164 0.911 -0.877 0.294 0.933 RESID 40 (P): ----- -0.132 -1.780 0.135 -1.579 ----- RESID 41 (F): -1.087 -0.438 -1.050 -1.217 0.861 -0.282 RESID 42 (K): 4.268 0.523 3.124 1.131 0.300 0.020 RESID 43 (Q): 4.844 -0.120 0.221 0.523 -0.443 0.675 RESID 44 (L): -2.061 0.089 -2.027 -0.840 -1.455 -0.711 RESID 45 (G): 1.262 ----- -0.560 0.424 ----- -0.147 RESID 46 (Y): -1.162 -0.025 -0.394 0.313 3.032 0.393 RESID 47 (P): ----- 0.101 0.279 -0.652 0.156 ----- RESID 48 (T): -0.910 -0.306 -1.418 -0.875 0.733 -0.689 RESID 49 (L): -1.145 -0.527 -0.573 0.075 0.206 -0.382 RESID 50 (E): -0.328 -0.474 -1.649 1.290 -0.045 0.238 RESID 51 (A): -2.995 -0.139 0.816 0.071 -0.128 0.259 RESID 52 (Y): -2.910 -0.379 0.973 -1.348 -0.864 -0.795 RESID 53 (L): 2.808 -0.390 0.439 -0.221 -0.763 0.207 RESID 54 (R): -3.652 -0.283 -1.694 -0.174 -0.186 -0.603 RESID 55 (S): 1.760 -0.020 -0.212 -0.227 0.571 -0.001 RESID 56 (V): -7.544 0.512 0.417 -0.415 -0.927 -0.477 RESID 57 (P): ----- 0.192 0.321 -0.010 -0.011 ----- RESID 58 (A): -0.069 0.047 -0.661 -0.762 -0.898 0.333 RESID 59 (V): 3.488 -0.356 -0.853 0.876 -0.875 0.393 RESID 60 (V): -2.309 0.320 -1.372 -2.022 -0.884 -0.427 RESID 61 (R): 7.955 0.030 0.831 -1.395 -1.446 0.236 RESID 62 (I): 7.796 -0.431 1.302 -0.306 -2.787 0.432 RESID 63 (E): 4.142 -0.039 -0.956 -0.450 0.867 0.156 RESID 64 (A): -2.073 0.362 0.539 -0.659 0.618 0.113 RESID 65 (S): -0.271 0.125 -0.160 0.118 1.024 0.217 RESID 66 (R): -3.239 -0.022 0.844 0.751 0.741 0.133 RESID 67 (S): -3.285 0.048 -0.114 0.027 -0.077 0.373 RESID 68 (G): 1.188 ----- 0.594 -0.080 ----- 0.120 RESID 69 (E): 1.549 -0.405 0.999 1.622 -2.414 0.058 RESID 70 (I): 4.472 -0.626 1.009 1.612 -4.290 0.376 RESID 71 (V): 0.960 -0.258 -1.164 0.924 0.189 0.176 RESID 72 (C): -2.497 -0.087 -0.936 0.207 1.161 -0.602 RESID 73 (Y): 0.583 0.287 1.047 -0.786 -0.455 -0.009 RESID 74 (A): 1.039 -0.159 2.215 0.712 -1.726 0.212 RESID 75 (V): 6.216 -0.534 0.240 1.191 -2.512 -0.728 DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 70 Average Difference: -0.181 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 79 Average Difference: -0.018 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 74 Average Difference: 0.078 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 74 Average Difference: 0.038 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 69 Average Difference: 0.053 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 70 Average Difference: -0.054 +/- 0.477 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.257 2.650 RESID 2 (L): HA 4.299 4.299 4.337 -0.038 RESID 2 (L): C 177.892 177.892 178.123 -0.231 RESID 2 (L): CA 55.749 55.749 54.606 1.143 RESID 2 (L): CB 42.001 42.001 42.520 -0.519 RESID 2 (L): H 8.636 8.636 8.430 0.206 RESID 3 (E): N 122.649 122.649 121.978 0.671 RESID 3 (E): HA 4.172 4.172 3.961 0.211 RESID 3 (E): C 177.481 177.481 178.548 -1.067 RESID 3 (E): CA 58.106 58.106 60.061 -1.955 RESID 3 (E): CB 28.874 28.874 29.715 -0.841 RESID 3 (E): H 8.594 8.594 8.951 -0.357 RESID 4 (A): N 121.929 121.929 121.345 0.584 RESID 4 (A): HA 3.944 3.944 4.174 -0.230 RESID 4 (A): C 180.419 180.419 179.400 1.019 RESID 4 (A): CA 55.686 55.686 55.133 0.553 RESID 4 (A): CB 18.587 18.587 17.932 0.655 RESID 4 (A): H 8.744 8.744 8.364 0.380 RESID 5 (D): N 117.514 117.514 119.455 -1.941 RESID 5 (D): HA 4.482 4.482 4.481 0.001 RESID 5 (D): C 178.010 178.010 178.232 -0.222 RESID 5 (D): CA 56.603 56.603 56.844 -0.241 RESID 5 (D): CB 40.353 40.353 40.690 -0.337 RESID 5 (D): H 8.071 8.071 8.267 -0.196 RESID 6 (L): N 122.640 122.640 121.103 1.537 RESID 6 (L): HA 4.165 4.165 4.017 0.148 RESID 6 (L): C 178.699 178.699 178.476 0.223 RESID 6 (L): CA 57.986 57.986 58.336 -0.350 RESID 6 (L): CB 41.675 41.675 42.105 -0.430 RESID 6 (L): H 7.713 7.713 8.183 -0.470 RESID 7 (V): N 119.303 119.303 116.062 3.241 RESID 7 (V): HA 4.025 4.025 3.846 0.179 RESID 7 (V): C 178.570 178.570 177.860 0.710 RESID 7 (V): CA 65.683 65.683 66.672 -0.989 RESID 7 (V): CB 31.841 31.841 31.340 0.501 RESID 7 (V): H 8.115 8.115 8.119 -0.004 RESID 8 (S): N 113.146 113.146 118.445 -5.299 RESID 8 (S): HA 4.042 4.042 4.319 -0.277 RESID 8 (S): C 176.364 176.364 176.808 -0.444 RESID 8 (S): CA 62.600 62.600 61.879 0.721 RESID 8 (S): CB 61.596 61.596 63.160 -1.563 RESID 8 (S): H 7.796 7.796 8.304 -0.508 RESID 9 (K): N 121.690 121.690 122.548 -0.858 RESID 9 (K): HA 4.044 4.044 4.043 0.001 RESID 9 (K): C 180.048 180.048 179.181 0.867 RESID 9 (K): CA 60.002 60.002 59.605 0.397 RESID 9 (K): CB 32.839 32.839 32.483 0.356 RESID 9 (K): H 7.754 7.754 8.136 -0.382 RESID 10 (M): N 119.794 119.794 118.889 0.905 RESID 10 (M): HA 4.420 4.420 4.129 0.291 RESID 10 (M): C 178.151 178.151 178.392 -0.241 RESID 10 (M): CA 57.095 57.095 59.124 -2.029 RESID 10 (M): CB 31.599 31.599 32.655 -1.056 RESID 10 (M): H 8.451 8.451 8.399 0.052 RESID 11 (L): N 122.035 122.035 122.205 -0.170 RESID 11 (L): HA 4.207 4.207 4.134 0.073 RESID 11 (L): C 178.526 178.526 177.958 0.568 RESID 11 (L): CA 58.178 58.178 59.189 -1.011 RESID 11 (L): CB 42.148 42.148 41.785 0.363 RESID 11 (L): H 9.301 9.301 8.769 0.532 RESID 12 (R): N 118.150 118.150 119.340 -1.190 RESID 12 (R): HA 3.839 3.839 3.865 -0.026 RESID 12 (R): C 177.951 177.951 178.398 -0.447 RESID 12 (R): CA 60.500 60.500 59.234 1.266 RESID 12 (R): CB 29.966 29.966 29.777 0.189 RESID 12 (R): H 8.248 8.248 8.388 -0.140 RESID 13 (A): N 120.291 120.291 121.492 -1.201 RESID 13 (A): HA 4.150 4.150 4.094 0.056 RESID 13 (A): C 181.072 181.072 179.845 1.227 RESID 13 (A): CA 55.371 55.371 55.018 0.353 RESID 13 (A): CB 17.845 17.845 18.145 -0.300 RESID 13 (A): H 7.587 7.587 8.205 -0.618 RESID 14 (V): N 119.183 119.183 119.451 -0.268 RESID 14 (V): HA 3.858 3.858 3.369 0.489 RESID 14 (V): C 178.531 178.531 177.949 0.582 RESID 14 (V): CA 65.552 65.552 67.425 -1.873 RESID 14 (V): CB 32.190 32.190 31.521 0.669 RESID 14 (V): H 8.324 8.324 8.075 0.249 RESID 15 (L): N 120.498 120.498 119.015 1.483 RESID 15 (L): HA 3.985 3.985 3.938 0.047 RESID 15 (L): C 179.935 179.935 179.081 0.854 RESID 15 (L): CA 58.474 58.474 57.695 0.779 RESID 15 (L): CB 41.885 41.885 41.334 0.551 RESID 15 (L): H 8.388 8.388 7.984 0.404 RESID 16 (Q): N 117.835 117.835 117.241 0.594 RESID 16 (Q): HA 3.981 3.981 4.077 -0.096 RESID 16 (Q): C 177.304 177.304 178.758 -1.454 RESID 16 (Q): CA 58.668 58.668 58.166 0.502 RESID 16 (Q): CB 28.274 28.274 28.506 -0.232 RESID 16 (Q): H 8.689 8.689 8.224 0.465 RESID 17 (S): N 111.043 111.043 115.335 -4.292 RESID 17 (S): HA 4.386 4.386 4.342 0.044 RESID 17 (S): C 173.630 173.630 176.193 -2.563 RESID 17 (S): CA 59.252 59.252 60.856 -1.604 RESID 17 (S): CB 63.600 63.600 63.762 -0.162 RESID 17 (S): H 7.461 7.461 8.022 -0.561 RESID 18 (H): N 121.324 121.324 120.095 1.229 RESID 18 (H): HA 4.824 4.824 4.850 -0.026 RESID 18 (H): C 174.835 174.835 175.050 -0.215 RESID 18 (H): CA 54.386 54.386 52.614 1.772 RESID 18 (H): CB 28.657 28.657 27.682 0.975 RESID 18 (H): H 7.692 7.692 8.065 -0.373 RESID 19 (K): N 123.925 123.925 121.294 2.631 RESID 19 (K): HA 4.161 4.161 4.242 -0.081 RESID 19 (K): C 177.562 177.562 177.965 -0.403 RESID 19 (K): CA 59.316 59.316 58.278 1.038 RESID 19 (K): CB 32.202 32.202 31.943 0.259 RESID 19 (K): H 8.809 8.809 7.786 1.023 RESID 20 (N): N 115.473 115.473 115.798 -0.325 RESID 20 (N): HA 5.073 5.073 4.718 0.355 RESID 20 (N): C 174.783 174.783 175.692 -0.909 RESID 20 (N): CA 52.835 52.835 53.451 -0.616 RESID 20 (N): CB 38.540 38.540 38.978 -0.438 RESID 20 (N): H 8.784 8.784 8.193 0.591 RESID 21 (G): N 107.402 107.402 107.456 -0.054 RESID 21 (G): C 172.572 172.572 173.003 -0.431 RESID 21 (G): CA 44.739 44.739 44.402 0.337 RESID 21 (G): H 7.743 7.743 7.859 -0.116 RESID 22 (I): N 117.796 117.796 115.964 1.832 RESID 22 (I): HA 4.272 4.272 4.589 -0.317 RESID 22 (I): C 175.452 175.452 175.233 0.219 RESID 22 (I): CA 59.468 59.468 59.682 -0.214 RESID 22 (I): CB 41.833 41.833 40.822 1.011 RESID 22 (I): H 8.509 8.509 8.081 0.428 RESID 23 (V): N 124.597 124.597 122.159 2.438 RESID 23 (V): HA 4.585 4.585 4.502 0.083 RESID 23 (V): C 177.566 177.566 177.704 -0.138 RESID 23 (V): CA 62.227 62.227 62.124 0.103 RESID 23 (V): CB 31.945 31.945 31.924 0.021 RESID 23 (V): H 8.524 8.524 8.397 0.127 RESID 24 (L): N 124.858 124.858 122.524 2.334 RESID 24 (L): HA 4.011 4.011 4.373 -0.362 RESID 24 (L): C 175.569 175.569 176.524 -0.955 RESID 24 (L): CA 60.394 60.394 59.077 1.317 RESID 24 (L): CB 39.402 39.402 38.794 0.608 RESID 24 (L): H 8.816 8.816 8.376 0.440 RESID 25 (P): HA 4.401 4.401 4.264 0.137 RESID 25 (P): C 177.600 177.600 179.253 -1.653 RESID 25 (P): CA 65.549 65.549 65.875 -0.326 RESID 25 (P): CB 31.458 31.458 30.831 0.627 RESID 26 (R): N 115.136 115.136 119.284 -4.148 RESID 26 (R): HA 4.511 4.511 4.111 0.400 RESID 26 (R): C 177.152 177.152 178.223 -1.071 RESID 26 (R): CA 55.853 55.853 59.309 -3.456 RESID 26 (R): CB 30.981 30.981 29.972 1.009 RESID 26 (R): H 7.869 7.869 7.800 0.069 RESID 27 (L): N 122.984 122.984 121.887 1.097 RESID 27 (L): HA 3.842 3.842 3.974 -0.132 RESID 27 (L): C 177.872 177.872 178.510 -0.638 RESID 27 (L): CA 59.458 59.458 58.655 0.803 RESID 27 (L): CB 42.326 42.326 41.353 0.973 RESID 27 (L): H 7.870 7.870 8.645 -0.775 RESID 28 (Q): N 117.382 117.382 117.718 -0.336 RESID 28 (Q): HA 4.689 4.689 4.056 0.633 RESID 28 (Q): C 178.888 178.888 179.093 -0.205 RESID 28 (Q): CA 60.243 60.243 59.735 0.508 RESID 28 (Q): CB 27.811 27.811 28.434 -0.623 RESID 28 (Q): H 9.217 9.217 8.194 1.023 RESID 29 (G): N 105.066 105.066 107.891 -2.825 RESID 29 (G): C 177.579 177.579 176.680 0.899 RESID 29 (G): CA 47.254 47.254 47.355 -0.101 RESID 29 (G): H 8.680 8.680 8.583 0.097 RESID 30 (E): N 121.593 121.593 122.775 -1.182 RESID 30 (E): HA 4.274 4.274 4.185 0.089 RESID 30 (E): C 179.316 179.316 178.749 0.567 RESID 30 (E): CA 59.068 59.068 58.816 0.252 RESID 30 (E): CB 29.077 29.077 29.433 -0.357 RESID 30 (E): H 8.063 8.063 8.321 -0.258 RESID 31 (Y): N 123.143 123.143 122.314 0.829 RESID 31 (Y): HA 4.083 4.083 4.055 0.028 RESID 31 (Y): C 178.379 178.379 177.332 1.047 RESID 31 (Y): CA 62.406 62.406 61.584 0.821 RESID 31 (Y): CB 39.405 39.405 38.489 0.916 RESID 31 (Y): H 9.063 9.063 8.822 0.241 RESID 32 (R): N 123.458 123.458 119.179 4.279 RESID 32 (R): HA 4.281 4.281 3.906 0.375 RESID 32 (R): C 180.186 180.186 178.837 1.349 RESID 32 (R): CA 58.908 58.908 58.602 0.306 RESID 32 (R): CB 29.708 29.708 29.500 0.208 RESID 32 (R): H 9.321 9.321 8.691 0.630 RESID 33 (S): N 116.071 116.071 115.489 0.582 RESID 33 (S): HA 4.048 4.048 4.104 -0.056 RESID 33 (S): C 175.063 175.063 175.723 -0.660 RESID 33 (S): CA 61.856 61.856 61.554 0.302 RESID 33 (S): CB 62.779 62.779 62.774 0.005 RESID 33 (S): H 8.078 8.078 7.892 0.186 RESID 34 (L): N 118.571 118.571 122.142 -3.571 RESID 34 (L): HA 4.342 4.342 4.203 0.139 RESID 34 (L): C 178.400 178.400 178.185 0.215 RESID 34 (L): CA 57.073 57.073 57.069 0.004 RESID 34 (L): CB 43.132 43.132 42.336 0.796 RESID 34 (L): H 7.167 7.167 7.463 -0.296 RESID 35 (T): N 106.425 106.425 108.527 -2.102 RESID 35 (T): HA 4.163 4.163 4.099 0.064 RESID 35 (T): C 176.259 176.259 175.898 0.361 RESID 35 (T): CA 62.637 62.637 62.502 0.135 RESID 35 (T): CB 71.659 71.659 69.626 2.033 RESID 35 (T): H 8.168 8.168 7.852 0.316 RESID 36 (G): N 112.162 112.162 111.344 0.818 RESID 36 (G): C 172.464 172.464 172.867 -0.403 RESID 36 (G): CA 45.225 45.225 45.078 0.147 RESID 36 (G): H 8.759 8.759 7.982 0.777 RESID 37 (D): N 121.106 121.106 118.573 2.533 RESID 37 (D): HA 4.733 4.733 4.708 0.025 RESID 37 (D): C 173.861 173.861 174.094 -0.233 RESID 37 (D): CA 52.159 52.159 52.010 0.149 RESID 37 (D): CB 44.573 44.573 43.470 1.103 RESID 37 (D): H 8.414 8.414 7.432 0.982 RESID 38 (W): N 115.206 115.206 120.383 -5.177 RESID 38 (W): HA 5.107 5.107 4.893 0.214 RESID 38 (W): C 177.125 177.125 177.889 -0.764 RESID 38 (W): CA 54.889 54.889 56.447 -1.558 RESID 38 (W): CB 31.592 31.592 30.723 0.869 RESID 38 (W): H 8.016 8.016 8.388 -0.372 RESID 39 (I): N 123.723 123.723 123.714 0.009 RESID 39 (I): HA 3.512 3.512 3.755 -0.243 RESID 39 (I): C 177.199 177.199 176.262 0.937 RESID 39 (I): CA 60.467 60.467 61.419 -0.952 RESID 39 (I): CB 38.133 38.133 37.819 0.314 RESID 39 (I): H 10.079 10.079 9.185 0.894 RESID 40 (P): HA 4.600 4.600 4.699 -0.099 RESID 40 (P): C 174.997 174.997 176.769 -1.772 RESID 40 (P): CA 62.511 62.511 62.413 0.098 RESID 40 (P): CB 27.857 27.857 29.274 -1.417 RESID 41 (F): N 118.808 118.808 120.376 -1.568 RESID 41 (F): HA 3.737 3.737 4.203 -0.466 RESID 41 (F): C 175.891 175.891 176.795 -0.904 RESID 41 (F): CA 60.911 60.911 61.766 -0.855 RESID 41 (F): CB 38.412 38.412 37.621 0.791 RESID 41 (F): H 7.647 7.647 7.919 -0.272 RESID 42 (K): N 123.543 123.543 119.997 3.546 RESID 42 (K): HA 4.763 4.763 4.084 0.679 RESID 42 (K): C 181.828 181.828 178.635 3.193 RESID 42 (K): CA 58.959 58.959 58.822 0.137 RESID 42 (K): CB 31.599 31.599 31.606 -0.007 RESID 42 (K): H 7.387 7.387 7.257 0.130 RESID 43 (Q): N 123.171 123.171 117.947 5.224 RESID 43 (Q): HA 3.896 3.896 4.014 -0.118 RESID 43 (Q): C 178.167 178.167 177.909 0.258 RESID 43 (Q): CA 59.066 59.066 58.357 0.709 RESID 43 (Q): CB 27.702 27.702 28.239 -0.537 RESID 43 (Q): H 8.567 8.567 7.798 0.769 RESID 44 (L): N 116.472 116.472 118.497 -2.025 RESID 44 (L): HA 4.255 4.255 4.199 0.056 RESID 44 (L): C 176.103 176.103 178.090 -1.987 RESID 44 (L): CA 55.308 55.308 56.026 -0.719 RESID 44 (L): CB 41.374 41.374 42.855 -1.481 RESID 44 (L): H 7.544 7.544 8.231 -0.687 RESID 45 (G): N 104.932 104.932 103.852 1.080 RESID 45 (G): C 173.844 173.844 174.403 -0.559 RESID 45 (G): CA 44.826 44.826 44.421 0.405 RESID 45 (G): H 7.741 7.741 7.929 -0.188 RESID 46 (Y): N 119.946 119.946 121.096 -1.150 RESID 46 (Y): HA 4.839 4.839 4.865 -0.026 RESID 46 (Y): C 174.575 174.575 174.955 -0.380 RESID 46 (Y): CA 56.349 56.349 56.016 0.333 RESID 46 (Y): CB 41.464 41.464 38.448 3.016 RESID 46 (Y): H 8.332 8.332 7.946 0.386 RESID 47 (P): HA 4.556 4.556 4.466 0.090 RESID 47 (P): C 177.125 177.125 176.827 0.298 RESID 47 (P): CA 64.115 64.115 64.490 -0.375 RESID 47 (P): CB 32.152 32.152 32.032 0.120 RESID 48 (T): N 105.643 105.643 107.134 -1.491 RESID 48 (T): HA 4.129 4.129 4.399 -0.270 RESID 48 (T): C 173.270 173.270 174.847 -1.577 RESID 48 (T): CA 58.738 58.738 59.748 -1.010 RESID 48 (T): CB 73.254 73.254 71.988 1.266 RESID 48 (T): H 6.939 6.939 7.489 -0.550 RESID 49 (L): N 121.743 121.743 122.902 -1.159 RESID 49 (L): HA 3.325 3.325 3.865 -0.540 RESID 49 (L): C 178.195 178.195 178.771 -0.576 RESID 49 (L): CA 57.551 57.551 57.493 0.058 RESID 49 (L): CB 40.517 40.517 40.324 0.193 RESID 49 (L): H 7.849 7.849 8.238 -0.389 RESID 50 (E): N 118.706 118.706 119.092 -0.386 RESID 50 (E): HA 3.411 3.411 3.883 -0.472 RESID 50 (E): C 176.853 176.853 178.523 -1.670 RESID 50 (E): CA 60.720 60.720 59.403 1.317 RESID 50 (E): CB 28.696 28.696 28.741 -0.045 RESID 50 (E): H 8.981 8.981 8.729 0.252 RESID 51 (A): N 119.673 119.673 122.638 -2.965 RESID 51 (A): HA 3.885 3.885 4.020 -0.135 RESID 51 (A): C 180.232 180.232 179.392 0.840 RESID 51 (A): CA 55.127 55.127 55.058 0.069 RESID 51 (A): CB 18.345 18.345 18.468 -0.123 RESID 51 (A): H 8.001 8.001 7.937 0.064 RESID 52 (Y): N 117.474 117.474 120.399 -2.925 RESID 52 (Y): HA 2.898 2.898 3.252 -0.354 RESID 52 (Y): C 178.563 178.563 177.621 0.942 RESID 52 (Y): CA 59.876 59.876 61.242 -1.365 RESID 52 (Y): CB 37.365 37.365 38.210 -0.845 RESID 52 (Y): H 7.218 7.218 7.986 -0.768 RESID 53 (L): N 121.106 121.106 118.345 2.761 RESID 53 (L): HA 3.221 3.221 3.599 -0.378 RESID 53 (L): C 179.706 179.706 179.257 0.449 RESID 53 (L): CA 57.334 57.334 57.545 -0.211 RESID 53 (L): CB 40.788 40.788 41.517 -0.729 RESID 53 (L): H 8.440 8.440 8.197 0.243 RESID 54 (R): N 116.303 116.303 119.963 -3.660 RESID 54 (R): HA 3.722 3.722 4.001 -0.279 RESID 54 (R): C 176.071 176.071 177.773 -1.702 RESID 54 (R): CA 58.463 58.463 58.646 -0.183 RESID 54 (R): CB 29.735 29.735 29.921 -0.186 RESID 54 (R): H 7.998 7.998 8.601 -0.603 RESID 55 (S): N 115.365 115.365 112.673 2.692 RESID 55 (S): HA 4.357 4.357 4.380 -0.023 RESID 55 (S): C 173.970 173.970 174.115 -0.145 RESID 55 (S): CA 59.762 59.762 59.792 -0.030 RESID 55 (S): CB 63.886 63.886 63.532 0.354 RESID 55 (S): H 7.491 7.491 7.506 -0.015 RESID 56 (V): N 113.059 113.059 120.434 -7.375 RESID 56 (V): HA 5.090 5.090 4.472 0.618 RESID 56 (V): C 174.276 174.276 173.906 0.370 RESID 56 (V): CA 58.444 58.444 58.817 -0.373 RESID 56 (V): CB 31.559 31.559 32.941 -1.382 RESID 56 (V): H 6.729 6.729 7.059 -0.330 RESID 57 (P): HA 4.902 4.902 4.689 0.213 RESID 57 (P): C 177.563 177.563 177.172 0.391 RESID 57 (P): CA 64.541 64.541 64.631 -0.090 RESID 57 (P): CB 31.768 31.768 31.732 0.036 RESID 58 (A): N 120.004 120.004 120.015 -0.011 RESID 58 (A): HA 4.327 4.327 4.278 0.049 RESID 58 (A): C 177.191 177.191 177.835 -0.644 RESID 58 (A): CA 52.795 52.795 53.534 -0.739 RESID 58 (A): CB 18.427 18.427 19.325 -0.898 RESID 58 (A): H 8.397 8.397 8.062 0.335 RESID 59 (V): N 116.635 116.635 113.173 3.462 RESID 59 (V): HA 4.032 4.032 4.382 -0.350 RESID 59 (V): C 174.238 174.238 175.072 -0.834 RESID 59 (V): CA 63.741 63.741 62.850 0.891 RESID 59 (V): CB 34.115 34.115 34.983 -0.868 RESID 59 (V): H 8.080 8.080 7.670 0.410 RESID 60 (V): N 117.153 117.153 119.480 -2.327 RESID 60 (V): HA 4.911 4.911 4.615 0.296 RESID 60 (V): C 172.258 172.258 173.636 -1.378 RESID 60 (V): CA 59.006 59.006 61.003 -1.997 RESID 60 (V): CB 35.461 35.461 36.346 -0.885 RESID 60 (V): H 7.791 7.791 8.200 -0.409 RESID 61 (R): N 129.658 129.658 121.625 8.033 RESID 61 (R): HA 4.727 4.727 4.696 0.031 RESID 61 (R): C 174.437 174.437 173.587 0.850 RESID 61 (R): CA 54.117 54.117 55.526 -1.409 RESID 61 (R): CB 32.754 32.754 34.206 -1.452 RESID 61 (R): H 9.208 9.208 8.971 0.237 RESID 62 (I): N 125.775 125.775 117.991 7.784 RESID 62 (I): HA 4.917 4.917 5.364 -0.447 RESID 62 (I): C 175.842 175.842 174.540 1.302 RESID 62 (I): CA 59.545 59.545 59.857 -0.312 RESID 62 (I): CB 39.645 39.645 42.426 -2.781 RESID 62 (I): H 8.736 8.736 8.307 0.429 RESID 63 (E): N 127.114 127.114 122.942 4.172 RESID 63 (E): HA 4.677 4.677 4.723 -0.046 RESID 63 (E): C 174.409 174.409 175.382 -0.973 RESID 63 (E): CA 54.791 54.791 55.268 -0.477 RESID 63 (E): CB 33.078 33.078 32.474 0.604 RESID 63 (E): H 9.197 9.197 9.073 0.124 RESID 64 (A): N 127.913 127.913 130.128 -2.215 RESID 64 (A): HA 5.026 5.026 4.645 0.381 RESID 64 (A): C 177.717 177.717 177.142 0.575 RESID 64 (A): CA 51.070 51.070 51.847 -0.777 RESID 64 (A): CB 19.550 19.550 18.839 0.711 RESID 64 (A): H 8.779 8.779 8.670 0.109 RESID 65 (S): N 119.364 119.364 119.893 -0.529 RESID 65 (S): HA 4.665 4.665 4.596 0.069 RESID 65 (S): C 176.518 176.518 176.646 -0.128 RESID 65 (S): CA 57.096 57.096 56.678 0.418 RESID 65 (S): CB 65.234 65.234 64.169 1.065 RESID 65 (S): H 8.951 8.951 8.643 0.308 RESID 66 (R): N 123.143 123.143 124.865 -1.722 RESID 66 (R): HA 4.153 4.153 4.197 -0.044 RESID 66 (R): C 177.356 177.356 176.567 0.789 RESID 66 (R): CA 58.973 58.973 57.682 1.291 RESID 66 (R): CB 29.659 29.659 29.584 0.075 RESID 66 (R): H 9.075 9.075 8.893 0.182 RESID 67 (S): N 112.081 112.081 115.942 -3.861 RESID 67 (S): HA 4.416 4.416 4.372 0.044 RESID 67 (S): C 175.146 175.146 175.501 -0.355 RESID 67 (S): CA 58.413 58.413 58.318 0.095 RESID 67 (S): CB 63.477 63.477 63.506 -0.029 RESID 67 (S): H 8.083 8.083 7.821 0.262 RESID 68 (G): N 110.519 110.519 109.505 1.014 RESID 68 (G): C 174.116 174.116 173.552 0.564 RESID 68 (G): CA 45.114 45.114 45.273 -0.159 RESID 68 (G): H 7.974 7.974 7.858 0.116 RESID 69 (E): N 120.663 120.663 119.067 1.596 RESID 69 (E): HA 4.289 4.289 4.688 -0.399 RESID 69 (E): C 175.352 175.352 174.354 0.998 RESID 69 (E): CA 56.082 56.082 54.400 1.682 RESID 69 (E): CB 30.517 30.517 32.925 -2.408 RESID 69 (E): H 7.630 7.630 7.579 0.051 RESID 70 (I): N 125.775 125.775 121.978 3.797 RESID 70 (I): HA 4.367 4.367 4.919 -0.552 RESID 70 (I): C 174.613 174.613 173.648 0.965 RESID 70 (I): CA 60.876 60.876 59.500 1.376 RESID 70 (I): CB 37.465 37.465 41.311 -3.846 RESID 70 (I): H 8.753 8.753 8.449 0.304 RESID 71 (V): N 128.300 128.300 127.855 0.445 RESID 71 (V): HA 4.153 4.153 4.301 -0.148 RESID 71 (V): C 173.544 173.544 174.600 -1.056 RESID 71 (V): CA 61.736 61.736 60.763 0.973 RESID 71 (V): CB 33.763 33.763 33.540 0.223 RESID 71 (V): H 8.724 8.724 8.762 -0.038 RESID 72 (C): N 122.823 122.823 124.976 -2.153 RESID 72 (C): HA 4.948 4.948 4.986 -0.038 RESID 72 (C): C 173.200 173.200 173.779 -0.579 RESID 72 (C): CA 57.176 57.176 57.923 -0.747 RESID 72 (C): CB 29.712 29.712 29.444 0.268 RESID 72 (C): H 8.200 8.200 8.688 -0.488 RESID 73 (Y): N 119.584 119.584 119.106 0.478 RESID 73 (Y): HA 5.013 5.013 4.768 0.245 RESID 73 (Y): C 175.779 175.779 174.863 0.916 RESID 73 (Y): CA 56.289 56.289 57.087 -0.798 RESID 73 (Y): CB 42.505 42.505 43.089 -0.584 RESID 73 (Y): H 9.265 9.265 9.277 -0.012 RESID 74 (A): N 122.844 122.844 121.930 0.914 RESID 74 (A): HA 4.423 4.423 4.593 -0.170 RESID 74 (A): C 177.907 177.907 175.709 2.198 RESID 74 (A): CA 52.151 52.151 51.410 0.741 RESID 74 (A): CB 18.915 18.915 20.648 -1.732 RESID 74 (A): H 9.145 9.145 8.944 0.201 RESID 75 (V): N 123.434 123.434 117.145 6.289 RESID 75 (V): HA 3.826 3.826 4.354 -0.528 RESID 75 (V): C 174.995 174.995 174.707 0.288 RESID 75 (V): CA 63.379 63.379 62.067 1.312 RESID 75 (V): CB 32.715 32.715 35.144 -2.429 RESID 75 (V): H 7.894 7.894 8.643 -0.749 N HA C CA CB H RESID 3 (E): 0.671 0.211 -1.067 -1.955 -0.841 -0.357 RESID 4 (A): 0.584 -0.230 1.019 0.553 0.655 0.380 RESID 5 (D): -1.941 0.001 -0.222 -0.241 -0.337 -0.196 RESID 6 (L): 1.537 0.148 0.223 -0.350 -0.430 -0.470 RESID 7 (V): 3.241 0.179 0.710 -0.989 0.501 -0.004 RESID 8 (S): -5.299 -0.277 -0.444 0.721 -1.563 -0.508 RESID 9 (K): -0.858 0.001 0.867 0.397 0.356 -0.382 RESID 10 (M): 0.905 0.291 -0.241 -2.029 -1.056 0.052 RESID 11 (L): -0.170 0.073 0.568 -1.011 0.363 0.532 RESID 12 (R): -1.190 -0.026 -0.447 1.266 0.189 -0.140 RESID 13 (A): -1.201 0.056 1.227 0.353 -0.300 -0.618 RESID 14 (V): -0.268 0.489 0.582 -1.873 0.669 0.249 RESID 15 (L): 1.483 0.047 0.854 0.779 0.551 0.404 RESID 16 (Q): 0.594 -0.096 -1.454 0.502 -0.232 0.465 RESID 17 (S): -4.292 0.044 -2.563 -1.604 -0.162 -0.561 RESID 18 (H): 1.229 -0.026 -0.215 1.772 0.975 -0.373 RESID 19 (K): 2.631 -0.081 -0.403 1.038 0.259 1.023 RESID 20 (N): -0.325 0.355 -0.909 -0.616 -0.438 0.591 RESID 21 (G): -0.054 ----- -0.431 0.337 ----- -0.116 RESID 22 (I): 1.832 -0.317 0.219 -0.214 1.011 0.428 RESID 23 (V): 2.438 0.083 -0.138 0.103 0.021 0.127 RESID 24 (L): 2.334 -0.362 -0.955 1.317 0.608 0.440 RESID 25 (P): ----- 0.137 -1.653 -0.326 0.627 ----- RESID 26 (R): -4.148 0.400 -1.071 -3.456 1.009 0.069 RESID 27 (L): 1.097 -0.132 -0.638 0.803 0.973 -0.775 RESID 28 (Q): -0.336 0.633 -0.205 0.508 -0.623 1.023 RESID 29 (G): -2.825 ----- 0.899 -0.101 ----- 0.097 RESID 30 (E): -1.182 0.089 0.567 0.252 -0.357 -0.258 RESID 31 (Y): 0.829 0.028 1.047 0.821 0.916 0.241 RESID 32 (R): 4.279 0.375 1.349 0.306 0.208 0.630 RESID 33 (S): 0.582 -0.056 -0.660 0.302 0.005 0.186 RESID 34 (L): -3.571 0.139 0.215 0.004 0.796 -0.296 RESID 35 (T): -2.102 0.064 0.361 0.135 2.033 0.316 RESID 36 (G): 0.818 ----- -0.403 0.147 ----- 0.777 RESID 37 (D): 2.533 0.025 -0.233 0.149 1.103 0.982 RESID 38 (W): -5.177 0.214 -0.764 -1.558 0.869 -0.372 RESID 39 (I): 0.009 -0.243 0.937 -0.952 0.314 0.894 RESID 40 (P): ----- -0.099 -1.772 0.098 -1.417 ----- RESID 41 (F): -1.568 -0.466 -0.904 -0.855 0.791 -0.272 RESID 42 (K): 3.546 0.679 3.193 0.137 -0.007 0.130 RESID 43 (Q): 5.224 -0.118 0.258 0.709 -0.537 0.769 RESID 44 (L): -2.025 0.056 -1.987 -0.719 -1.481 -0.687 RESID 45 (G): 1.080 ----- -0.559 0.405 ----- -0.188 RESID 46 (Y): -1.150 -0.026 -0.380 0.333 3.016 0.386 RESID 47 (P): ----- 0.090 0.298 -0.375 0.120 ----- RESID 48 (T): -1.491 -0.270 -1.577 -1.010 1.266 -0.550 RESID 49 (L): -1.159 -0.540 -0.576 0.058 0.193 -0.389 RESID 50 (E): -0.386 -0.472 -1.670 1.317 -0.045 0.252 RESID 51 (A): -2.965 -0.135 0.840 0.069 -0.123 0.064 RESID 52 (Y): -2.925 -0.354 0.942 -1.365 -0.845 -0.768 RESID 53 (L): 2.761 -0.378 0.449 -0.211 -0.729 0.243 RESID 54 (R): -3.660 -0.279 -1.702 -0.183 -0.186 -0.603 RESID 55 (S): 2.692 -0.023 -0.145 -0.030 0.354 -0.015 RESID 56 (V): -7.375 0.618 0.370 -0.373 -1.382 -0.330 RESID 57 (P): ----- 0.213 0.391 -0.090 0.036 ----- RESID 58 (A): -0.011 0.049 -0.644 -0.739 -0.898 0.335 RESID 59 (V): 3.462 -0.350 -0.834 0.891 -0.868 0.410 RESID 60 (V): -2.327 0.296 -1.378 -1.997 -0.885 -0.409 RESID 61 (R): 8.033 0.031 0.850 -1.409 -1.452 0.237 RESID 62 (I): 7.784 -0.447 1.302 -0.312 -2.781 0.429 RESID 63 (E): 4.172 -0.046 -0.973 -0.477 0.604 0.124 RESID 64 (A): -2.215 0.381 0.575 -0.777 0.711 0.109 RESID 65 (S): -0.529 0.069 -0.128 0.418 1.065 0.308 RESID 66 (R): -1.722 -0.044 0.789 1.291 0.075 0.182 RESID 67 (S): -3.861 0.044 -0.355 0.095 -0.029 0.262 RESID 68 (G): 1.014 ----- 0.564 -0.159 ----- 0.116 RESID 69 (E): 1.596 -0.399 0.998 1.682 -2.408 0.051 RESID 70 (I): 3.797 -0.552 0.965 1.376 -3.846 0.304 RESID 71 (V): 0.445 -0.148 -1.056 0.973 0.223 -0.038 RESID 72 (C): -2.153 -0.038 -0.579 -0.747 0.268 -0.488 RESID 73 (Y): 0.478 0.245 0.916 -0.798 -0.584 -0.012 RESID 74 (A): 0.914 -0.170 2.198 0.741 -1.732 0.201 RESID 75 (V): 6.289 -0.528 0.288 1.312 -2.429 -0.749 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 70 Average Difference: -0.187 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 79 Average Difference: -0.030 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 74 Average Difference: 0.064 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 74 Average Difference: 0.058 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 69 Average Difference: 0.113 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 70 Average Difference: -0.059 +/- 0.448 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.586 2.321 RESID 2 (L): HA 4.299 4.299 4.432 -0.133 RESID 2 (L): C 177.892 177.892 178.213 -0.321 RESID 2 (L): CA 55.749 55.749 54.486 1.263 RESID 2 (L): CB 42.001 42.001 42.317 -0.316 RESID 2 (L): H 8.636 8.636 8.397 0.239 RESID 3 (E): N 122.649 122.649 122.724 -0.075 RESID 3 (E): HA 4.172 4.172 3.958 0.214 RESID 3 (E): C 177.481 177.481 178.434 -0.953 RESID 3 (E): CA 58.106 58.106 60.161 -2.055 RESID 3 (E): CB 28.874 28.874 29.863 -0.989 RESID 3 (E): H 8.594 8.594 9.021 -0.427 RESID 4 (A): N 121.929 121.929 121.204 0.725 RESID 4 (A): HA 3.944 3.944 4.183 -0.239 RESID 4 (A): C 180.419 180.419 179.313 1.106 RESID 4 (A): CA 55.686 55.686 55.027 0.659 RESID 4 (A): CB 18.587 18.587 18.007 0.580 RESID 4 (A): H 8.744 8.744 8.400 0.344 RESID 5 (D): N 117.514 117.514 119.570 -2.056 RESID 5 (D): HA 4.482 4.482 4.506 -0.024 RESID 5 (D): C 178.010 178.010 178.172 -0.162 RESID 5 (D): CA 56.603 56.603 56.832 -0.229 RESID 5 (D): CB 40.353 40.353 40.713 -0.360 RESID 5 (D): H 8.071 8.071 8.254 -0.183 RESID 6 (L): N 122.640 122.640 121.392 1.248 RESID 6 (L): HA 4.165 4.165 4.024 0.141 RESID 6 (L): C 178.699 178.699 178.638 0.061 RESID 6 (L): CA 57.986 57.986 58.216 -0.230 RESID 6 (L): CB 41.675 41.675 42.103 -0.428 RESID 6 (L): H 7.713 7.713 8.276 -0.563 RESID 7 (V): N 119.303 119.303 115.574 3.729 RESID 7 (V): HA 4.025 4.025 3.786 0.239 RESID 7 (V): C 178.570 178.570 177.726 0.844 RESID 7 (V): CA 65.683 65.683 66.360 -0.677 RESID 7 (V): CB 31.841 31.841 30.544 1.297 RESID 7 (V): H 8.115 8.115 8.311 -0.196 RESID 8 (S): N 113.146 113.146 118.488 -5.342 RESID 8 (S): HA 4.042 4.042 4.306 -0.264 RESID 8 (S): C 176.364 176.364 176.845 -0.481 RESID 8 (S): CA 62.600 62.600 62.644 -0.044 RESID 8 (S): CB 61.596 61.596 63.127 -1.530 RESID 8 (S): H 7.796 7.796 8.027 -0.231 RESID 9 (K): N 121.690 121.690 122.451 -0.761 RESID 9 (K): HA 4.044 4.044 4.034 0.010 RESID 9 (K): C 180.048 180.048 178.846 1.202 RESID 9 (K): CA 60.002 60.002 59.804 0.198 RESID 9 (K): CB 32.839 32.839 32.441 0.399 RESID 9 (K): H 7.754 7.754 8.236 -0.482 RESID 10 (M): N 119.794 119.794 118.966 0.828 RESID 10 (M): HA 4.420 4.420 4.123 0.297 RESID 10 (M): C 178.151 178.151 178.302 -0.151 RESID 10 (M): CA 57.095 57.095 59.133 -2.038 RESID 10 (M): CB 31.599 31.599 32.679 -1.080 RESID 10 (M): H 8.451 8.451 8.356 0.095 RESID 11 (L): N 122.035 122.035 122.196 -0.161 RESID 11 (L): HA 4.207 4.207 4.120 0.087 RESID 11 (L): C 178.526 178.526 178.006 0.520 RESID 11 (L): CA 58.178 58.178 59.149 -0.971 RESID 11 (L): CB 42.148 42.148 41.802 0.346 RESID 11 (L): H 9.301 9.301 8.762 0.539 RESID 12 (R): N 118.150 118.150 119.333 -1.183 RESID 12 (R): HA 3.839 3.839 3.877 -0.037 RESID 12 (R): C 177.951 177.951 178.390 -0.439 RESID 12 (R): CA 60.500 60.500 59.241 1.259 RESID 12 (R): CB 29.966 29.966 29.786 0.180 RESID 12 (R): H 8.248 8.248 8.496 -0.248 RESID 13 (A): N 120.291 120.291 121.728 -1.437 RESID 13 (A): HA 4.150 4.150 4.095 0.055 RESID 13 (A): C 181.072 181.072 179.742 1.330 RESID 13 (A): CA 55.371 55.371 54.915 0.456 RESID 13 (A): CB 17.845 17.845 18.461 -0.616 RESID 13 (A): H 7.587 7.587 8.124 -0.537 RESID 14 (V): N 119.183 119.183 119.093 0.090 RESID 14 (V): HA 3.858 3.858 3.264 0.594 RESID 14 (V): C 178.531 178.531 177.897 0.634 RESID 14 (V): CA 65.552 65.552 66.837 -1.285 RESID 14 (V): CB 32.190 32.190 31.593 0.597 RESID 14 (V): H 8.324 8.324 8.087 0.237 RESID 15 (L): N 120.498 120.498 118.657 1.841 RESID 15 (L): HA 3.985 3.985 3.942 0.043 RESID 15 (L): C 179.935 179.935 178.938 0.997 RESID 15 (L): CA 58.474 58.474 57.766 0.708 RESID 15 (L): CB 41.885 41.885 41.491 0.394 RESID 15 (L): H 8.388 8.388 8.016 0.372 RESID 16 (Q): N 117.835 117.835 117.270 0.565 RESID 16 (Q): HA 3.981 3.981 4.079 -0.098 RESID 16 (Q): C 177.304 177.304 178.599 -1.295 RESID 16 (Q): CA 58.668 58.668 58.270 0.398 RESID 16 (Q): CB 28.274 28.274 28.795 -0.521 RESID 16 (Q): H 8.689 8.689 8.136 0.553 RESID 17 (S): N 111.043 111.043 115.253 -4.210 RESID 17 (S): HA 4.386 4.386 4.371 0.015 RESID 17 (S): C 173.630 173.630 176.038 -2.408 RESID 17 (S): CA 59.252 59.252 60.783 -1.532 RESID 17 (S): CB 63.600 63.600 63.795 -0.195 RESID 17 (S): H 7.461 7.461 7.931 -0.470 RESID 18 (H): N 121.324 121.324 120.219 1.105 RESID 18 (H): HA 4.824 4.824 4.853 -0.029 RESID 18 (H): C 174.835 174.835 175.047 -0.212 RESID 18 (H): CA 54.386 54.386 52.604 1.782 RESID 18 (H): CB 28.657 28.657 27.653 1.004 RESID 18 (H): H 7.692 7.692 8.199 -0.507 RESID 19 (K): N 123.925 123.925 121.551 2.374 RESID 19 (K): HA 4.161 4.161 4.207 -0.046 RESID 19 (K): C 177.562 177.562 177.952 -0.390 RESID 19 (K): CA 59.316 59.316 58.393 0.923 RESID 19 (K): CB 32.202 32.202 31.879 0.323 RESID 19 (K): H 8.809 8.809 7.780 1.029 RESID 20 (N): N 115.473 115.473 116.671 -1.198 RESID 20 (N): HA 5.073 5.073 4.712 0.361 RESID 20 (N): C 174.783 174.783 175.824 -1.041 RESID 20 (N): CA 52.835 52.835 53.410 -0.575 RESID 20 (N): CB 38.540 38.540 39.040 -0.500 RESID 20 (N): H 8.784 8.784 8.200 0.584 RESID 21 (G): N 107.402 107.402 108.473 -1.071 RESID 21 (G): C 172.572 172.572 172.826 -0.254 RESID 21 (G): CA 44.739 44.739 44.469 0.270 RESID 21 (G): H 7.743 7.743 7.907 -0.164 RESID 22 (I): N 117.796 117.796 115.581 2.215 RESID 22 (I): HA 4.272 4.272 4.671 -0.399 RESID 22 (I): C 175.452 175.452 175.155 0.297 RESID 22 (I): CA 59.468 59.468 59.210 0.258 RESID 22 (I): CB 41.833 41.833 40.481 1.352 RESID 22 (I): H 8.509 8.509 7.927 0.582 RESID 23 (V): N 124.597 124.597 121.700 2.897 RESID 23 (V): HA 4.585 4.585 4.521 0.064 RESID 23 (V): C 177.566 177.566 177.669 -0.103 RESID 23 (V): CA 62.227 62.227 62.284 -0.057 RESID 23 (V): CB 31.945 31.945 32.243 -0.298 RESID 23 (V): H 8.524 8.524 8.344 0.180 RESID 24 (L): N 124.858 124.858 122.162 2.696 RESID 24 (L): HA 4.011 4.011 4.346 -0.335 RESID 24 (L): C 175.569 175.569 176.526 -0.957 RESID 24 (L): CA 60.394 60.394 58.904 1.490 RESID 24 (L): CB 39.402 39.402 38.870 0.532 RESID 24 (L): H 8.816 8.816 8.400 0.416 RESID 25 (P): HA 4.401 4.401 4.241 0.160 RESID 25 (P): C 177.600 177.600 179.238 -1.638 RESID 25 (P): CA 65.549 65.549 65.857 -0.308 RESID 25 (P): CB 31.458 31.458 30.830 0.628 RESID 26 (R): N 115.136 115.136 119.558 -4.422 RESID 26 (R): HA 4.511 4.511 4.195 0.316 RESID 26 (R): C 177.152 177.152 178.465 -1.313 RESID 26 (R): CA 55.853 55.853 59.054 -3.201 RESID 26 (R): CB 30.981 30.981 30.142 0.839 RESID 26 (R): H 7.869 7.869 7.719 0.150 RESID 27 (L): N 122.984 122.984 121.982 1.002 RESID 27 (L): HA 3.842 3.842 3.965 -0.123 RESID 27 (L): C 177.872 177.872 178.528 -0.656 RESID 27 (L): CA 59.458 59.458 58.634 0.824 RESID 27 (L): CB 42.326 42.326 41.296 1.030 RESID 27 (L): H 7.870 7.870 8.642 -0.772 RESID 28 (Q): N 117.382 117.382 117.611 -0.229 RESID 28 (Q): HA 4.689 4.689 4.048 0.641 RESID 28 (Q): C 178.888 178.888 179.107 -0.219 RESID 28 (Q): CA 60.243 60.243 59.752 0.491 RESID 28 (Q): CB 27.811 27.811 28.372 -0.561 RESID 28 (Q): H 9.217 9.217 8.080 1.137 RESID 29 (G): N 105.066 105.066 107.785 -2.719 RESID 29 (G): C 177.579 177.579 176.572 1.007 RESID 29 (G): CA 47.254 47.254 47.284 -0.030 RESID 29 (G): H 8.680 8.680 8.198 0.482 RESID 30 (E): N 121.593 121.593 122.811 -1.218 RESID 30 (E): HA 4.274 4.274 4.170 0.104 RESID 30 (E): C 179.316 179.316 178.861 0.455 RESID 30 (E): CA 59.068 59.068 59.019 0.049 RESID 30 (E): CB 29.077 29.077 29.531 -0.454 RESID 30 (E): H 8.063 8.063 8.359 -0.296 RESID 31 (Y): N 123.143 123.143 122.232 0.911 RESID 31 (Y): HA 4.083 4.083 4.051 0.032 RESID 31 (Y): C 178.379 178.379 177.272 1.107 RESID 31 (Y): CA 62.406 62.406 61.646 0.760 RESID 31 (Y): CB 39.405 39.405 38.493 0.912 RESID 31 (Y): H 9.063 9.063 8.876 0.187 RESID 32 (R): N 123.458 123.458 119.352 4.106 RESID 32 (R): HA 4.281 4.281 3.890 0.391 RESID 32 (R): C 180.186 180.186 179.008 1.178 RESID 32 (R): CA 58.908 58.908 58.647 0.262 RESID 32 (R): CB 29.708 29.708 29.283 0.425 RESID 32 (R): H 9.321 9.321 8.591 0.730 RESID 33 (S): N 116.071 116.071 115.750 0.321 RESID 33 (S): HA 4.048 4.048 4.101 -0.053 RESID 33 (S): C 175.063 175.063 175.696 -0.633 RESID 33 (S): CA 61.856 61.856 60.998 0.858 RESID 33 (S): CB 62.779 62.779 63.000 -0.221 RESID 33 (S): H 8.078 8.078 7.868 0.210 RESID 34 (L): N 118.571 118.571 122.164 -3.593 RESID 34 (L): HA 4.342 4.342 4.190 0.152 RESID 34 (L): C 178.400 178.400 178.167 0.233 RESID 34 (L): CA 57.073 57.073 57.165 -0.092 RESID 34 (L): CB 43.132 43.132 42.345 0.787 RESID 34 (L): H 7.167 7.167 7.540 -0.373 RESID 35 (T): N 106.425 106.425 109.455 -3.030 RESID 35 (T): HA 4.163 4.163 4.162 0.001 RESID 35 (T): C 176.259 176.259 175.740 0.519 RESID 35 (T): CA 62.637 62.637 62.391 0.246 RESID 35 (T): CB 71.659 71.659 69.189 2.470 RESID 35 (T): H 8.168 8.168 7.814 0.354 RESID 36 (G): N 112.162 112.162 109.568 2.594 RESID 36 (G): C 172.464 172.464 173.215 -0.751 RESID 36 (G): CA 45.225 45.225 45.027 0.198 RESID 36 (G): H 8.759 8.759 7.671 1.088 RESID 37 (D): N 121.106 121.106 118.925 2.181 RESID 37 (D): HA 4.733 4.733 4.712 0.021 RESID 37 (D): C 173.861 173.861 173.971 -0.110 RESID 37 (D): CA 52.159 52.159 52.170 -0.012 RESID 37 (D): CB 44.573 44.573 42.995 1.578 RESID 37 (D): H 8.414 8.414 7.457 0.957 RESID 38 (W): N 115.206 115.206 119.847 -4.641 RESID 38 (W): HA 5.107 5.107 4.936 0.171 RESID 38 (W): C 177.125 177.125 177.712 -0.587 RESID 38 (W): CA 54.889 54.889 56.354 -1.465 RESID 38 (W): CB 31.592 31.592 30.827 0.765 RESID 38 (W): H 8.016 8.016 8.253 -0.237 RESID 39 (I): N 123.723 123.723 122.772 0.951 RESID 39 (I): HA 3.512 3.512 3.619 -0.107 RESID 39 (I): C 177.199 177.199 175.599 1.600 RESID 39 (I): CA 60.467 60.467 60.208 0.259 RESID 39 (I): CB 38.133 38.133 36.844 1.289 RESID 39 (I): H 10.079 10.079 9.349 0.730 RESID 40 (P): HA 4.600 4.600 4.776 -0.176 RESID 40 (P): C 174.997 174.997 176.858 -1.861 RESID 40 (P): CA 62.511 62.511 62.336 0.175 RESID 40 (P): CB 27.857 27.857 29.490 -1.633 RESID 41 (F): N 118.808 118.808 120.158 -1.350 RESID 41 (F): HA 3.737 3.737 4.212 -0.475 RESID 41 (F): C 175.891 175.891 176.739 -0.848 RESID 41 (F): CA 60.911 60.911 61.878 -0.967 RESID 41 (F): CB 38.412 38.412 37.623 0.789 RESID 41 (F): H 7.647 7.647 7.945 -0.298 RESID 42 (K): N 123.543 123.543 119.833 3.710 RESID 42 (K): HA 4.763 4.763 4.099 0.664 RESID 42 (K): C 181.828 181.828 178.684 3.144 RESID 42 (K): CA 58.959 58.959 58.557 0.402 RESID 42 (K): CB 31.599 31.599 31.558 0.041 RESID 42 (K): H 7.387 7.387 7.247 0.140 RESID 43 (Q): N 123.171 123.171 118.334 4.837 RESID 43 (Q): HA 3.896 3.896 4.005 -0.109 RESID 43 (Q): C 178.167 178.167 177.943 0.224 RESID 43 (Q): CA 59.066 59.066 58.428 0.638 RESID 43 (Q): CB 27.702 27.702 28.262 -0.560 RESID 43 (Q): H 8.567 8.567 7.891 0.676 RESID 44 (L): N 116.472 116.472 118.246 -1.774 RESID 44 (L): HA 4.255 4.255 4.238 0.017 RESID 44 (L): C 176.103 176.103 178.034 -1.931 RESID 44 (L): CA 55.308 55.308 55.867 -0.559 RESID 44 (L): CB 41.374 41.374 42.911 -1.537 RESID 44 (L): H 7.544 7.544 8.233 -0.689 RESID 45 (G): N 104.932 104.932 103.998 0.934 RESID 45 (G): C 173.844 173.844 174.399 -0.555 RESID 45 (G): CA 44.826 44.826 44.425 0.401 RESID 45 (G): H 7.741 7.741 7.884 -0.143 RESID 46 (Y): N 119.946 119.946 121.049 -1.103 RESID 46 (Y): HA 4.839 4.839 4.857 -0.018 RESID 46 (Y): C 174.575 174.575 174.950 -0.375 RESID 46 (Y): CA 56.349 56.349 56.151 0.198 RESID 46 (Y): CB 41.464 41.464 38.465 2.999 RESID 46 (Y): H 8.332 8.332 8.020 0.312 RESID 47 (P): HA 4.556 4.556 4.465 0.091 RESID 47 (P): C 177.125 177.125 176.831 0.294 RESID 47 (P): CA 64.115 64.115 64.568 -0.453 RESID 47 (P): CB 32.152 32.152 32.047 0.105 RESID 48 (T): N 105.643 105.643 107.072 -1.429 RESID 48 (T): HA 4.129 4.129 4.421 -0.292 RESID 48 (T): C 173.270 173.270 174.875 -1.605 RESID 48 (T): CA 58.738 58.738 59.747 -1.009 RESID 48 (T): CB 73.254 73.254 72.089 1.165 RESID 48 (T): H 6.939 6.939 7.519 -0.580 RESID 49 (L): N 121.743 121.743 122.869 -1.126 RESID 49 (L): HA 3.325 3.325 3.820 -0.495 RESID 49 (L): C 178.195 178.195 178.808 -0.613 RESID 49 (L): CA 57.551 57.551 57.595 -0.044 RESID 49 (L): CB 40.517 40.517 40.309 0.208 RESID 49 (L): H 7.849 7.849 8.234 -0.385 RESID 50 (E): N 118.706 118.706 118.912 -0.206 RESID 50 (E): HA 3.411 3.411 3.882 -0.471 RESID 50 (E): C 176.853 176.853 178.509 -1.656 RESID 50 (E): CA 60.720 60.720 59.386 1.334 RESID 50 (E): CB 28.696 28.696 28.755 -0.059 RESID 50 (E): H 8.981 8.981 8.732 0.249 RESID 51 (A): N 119.673 119.673 122.665 -2.992 RESID 51 (A): HA 3.885 3.885 4.022 -0.137 RESID 51 (A): C 180.232 180.232 179.390 0.842 RESID 51 (A): CA 55.127 55.127 55.023 0.104 RESID 51 (A): CB 18.345 18.345 18.468 -0.123 RESID 51 (A): H 8.001 8.001 7.814 0.187 RESID 52 (Y): N 117.474 117.474 120.313 -2.839 RESID 52 (Y): HA 2.898 2.898 3.264 -0.366 RESID 52 (Y): C 178.563 178.563 177.418 1.145 RESID 52 (Y): CA 59.876 59.876 61.220 -1.344 RESID 52 (Y): CB 37.365 37.365 38.219 -0.854 RESID 52 (Y): H 7.218 7.218 8.001 -0.783 RESID 53 (L): N 121.106 121.106 117.895 3.211 RESID 53 (L): HA 3.221 3.221 3.631 -0.410 RESID 53 (L): C 179.706 179.706 179.266 0.440 RESID 53 (L): CA 57.334 57.334 57.430 -0.096 RESID 53 (L): CB 40.788 40.788 41.606 -0.818 RESID 53 (L): H 8.440 8.440 7.913 0.527 RESID 54 (R): N 116.303 116.303 120.047 -3.744 RESID 54 (R): HA 3.722 3.722 4.001 -0.279 RESID 54 (R): C 176.071 176.071 177.781 -1.710 RESID 54 (R): CA 58.463 58.463 58.637 -0.174 RESID 54 (R): CB 29.735 29.735 29.921 -0.186 RESID 54 (R): H 7.998 7.998 8.600 -0.602 RESID 55 (S): N 115.365 115.365 113.579 1.786 RESID 55 (S): HA 4.357 4.357 4.374 -0.017 RESID 55 (S): C 173.970 173.970 174.073 -0.103 RESID 55 (S): CA 59.762 59.762 60.018 -0.256 RESID 55 (S): CB 63.886 63.886 63.344 0.542 RESID 55 (S): H 7.491 7.491 7.506 -0.015 RESID 56 (V): N 113.059 113.059 121.034 -7.975 RESID 56 (V): HA 5.090 5.090 4.618 0.472 RESID 56 (V): C 174.276 174.276 173.941 0.335 RESID 56 (V): CA 58.444 58.444 58.780 -0.336 RESID 56 (V): CB 31.559 31.559 32.608 -1.049 RESID 56 (V): H 6.729 6.729 7.168 -0.439 RESID 57 (P): HA 4.902 4.902 4.764 0.138 RESID 57 (P): C 177.563 177.563 177.344 0.219 RESID 57 (P): CA 64.541 64.541 64.514 0.027 RESID 57 (P): CB 31.768 31.768 31.638 0.130 RESID 58 (A): N 120.004 120.004 119.666 0.338 RESID 58 (A): HA 4.327 4.327 4.243 0.084 RESID 58 (A): C 177.191 177.191 177.660 -0.469 RESID 58 (A): CA 52.795 52.795 53.627 -0.832 RESID 58 (A): CB 18.427 18.427 19.176 -0.749 RESID 58 (A): H 8.397 8.397 8.167 0.230 RESID 59 (V): N 116.635 116.635 113.220 3.415 RESID 59 (V): HA 4.032 4.032 4.203 -0.171 RESID 59 (V): C 174.238 174.238 174.622 -0.384 RESID 59 (V): CA 63.741 63.741 62.934 0.807 RESID 59 (V): CB 34.115 34.115 34.821 -0.706 RESID 59 (V): H 8.080 8.080 7.611 0.469 RESID 60 (V): N 117.153 117.153 118.501 -1.348 RESID 60 (V): HA 4.911 4.911 4.603 0.308 RESID 60 (V): C 172.258 172.258 173.677 -1.419 RESID 60 (V): CA 59.006 59.006 60.860 -1.854 RESID 60 (V): CB 35.461 35.461 36.521 -1.060 RESID 60 (V): H 7.791 7.791 8.171 -0.380 RESID 61 (R): N 129.658 129.658 121.494 8.164 RESID 61 (R): HA 4.727 4.727 4.698 0.029 RESID 61 (R): C 174.437 174.437 173.622 0.815 RESID 61 (R): CA 54.117 54.117 55.511 -1.394 RESID 61 (R): CB 32.754 32.754 34.192 -1.438 RESID 61 (R): H 9.208 9.208 8.976 0.232 RESID 62 (I): N 125.775 125.775 117.705 8.070 RESID 62 (I): HA 4.917 4.917 5.310 -0.393 RESID 62 (I): C 175.842 175.842 174.585 1.257 RESID 62 (I): CA 59.545 59.545 59.840 -0.295 RESID 62 (I): CB 39.645 39.645 42.356 -2.711 RESID 62 (I): H 8.736 8.736 8.321 0.415 RESID 63 (E): N 127.114 127.114 123.088 4.026 RESID 63 (E): HA 4.677 4.677 4.722 -0.045 RESID 63 (E): C 174.409 174.409 175.270 -0.861 RESID 63 (E): CA 54.791 54.791 55.151 -0.360 RESID 63 (E): CB 33.078 33.078 32.122 0.956 RESID 63 (E): H 9.197 9.197 9.070 0.127 RESID 64 (A): N 127.913 127.913 129.907 -1.994 RESID 64 (A): HA 5.026 5.026 4.609 0.417 RESID 64 (A): C 177.717 177.717 177.204 0.513 RESID 64 (A): CA 51.070 51.070 51.691 -0.620 RESID 64 (A): CB 19.550 19.550 19.058 0.492 RESID 64 (A): H 8.779 8.779 8.628 0.151 RESID 65 (S): N 119.364 119.364 119.633 -0.269 RESID 65 (S): HA 4.665 4.665 4.544 0.121 RESID 65 (S): C 176.518 176.518 176.732 -0.214 RESID 65 (S): CA 57.096 57.096 56.922 0.174 RESID 65 (S): CB 65.234 65.234 64.179 1.055 RESID 65 (S): H 8.951 8.951 8.699 0.252 RESID 66 (R): N 123.143 123.143 126.512 -3.369 RESID 66 (R): HA 4.153 4.153 4.185 -0.032 RESID 66 (R): C 177.356 177.356 176.508 0.848 RESID 66 (R): CA 58.973 58.973 58.295 0.678 RESID 66 (R): CB 29.659 29.659 28.968 0.691 RESID 66 (R): H 9.075 9.075 8.931 0.144 RESID 67 (S): N 112.081 112.081 114.877 -2.796 RESID 67 (S): HA 4.416 4.416 4.378 0.038 RESID 67 (S): C 175.146 175.146 175.394 -0.248 RESID 67 (S): CA 58.413 58.413 58.582 -0.169 RESID 67 (S): CB 63.477 63.477 63.725 -0.248 RESID 67 (S): H 8.083 8.083 7.733 0.350 RESID 68 (G): N 110.519 110.519 109.099 1.420 RESID 68 (G): C 174.116 174.116 174.127 -0.011 RESID 68 (G): CA 45.114 45.114 45.060 0.054 RESID 68 (G): H 7.974 7.974 7.917 0.057 RESID 69 (E): N 120.663 120.663 120.946 -0.283 RESID 69 (E): HA 4.289 4.289 4.480 -0.191 RESID 69 (E): C 175.352 175.352 175.325 0.027 RESID 69 (E): CA 56.082 56.082 55.627 0.455 RESID 69 (E): CB 30.517 30.517 30.890 -0.373 RESID 69 (E): H 7.630 7.630 8.083 -0.453 RESID 70 (I): N 125.775 125.775 120.549 5.226 RESID 70 (I): HA 4.367 4.367 4.920 -0.553 RESID 70 (I): C 174.613 174.613 173.716 0.897 RESID 70 (I): CA 60.876 60.876 59.425 1.451 RESID 70 (I): CB 37.465 37.465 41.542 -4.077 RESID 70 (I): H 8.753 8.753 8.271 0.482 RESID 71 (V): N 128.300 128.300 128.430 -0.130 RESID 71 (V): HA 4.153 4.153 4.392 -0.239 RESID 71 (V): C 173.544 173.544 174.613 -1.069 RESID 71 (V): CA 61.736 61.736 60.758 0.978 RESID 71 (V): CB 33.763 33.763 33.237 0.526 RESID 71 (V): H 8.724 8.724 8.741 -0.017 RESID 72 (C): N 122.823 122.823 125.978 -3.155 RESID 72 (C): HA 4.948 4.948 4.908 0.040 RESID 72 (C): C 173.200 173.200 173.859 -0.659 RESID 72 (C): CA 57.176 57.176 58.327 -1.151 RESID 72 (C): CB 29.712 29.712 29.011 0.701 RESID 72 (C): H 8.200 8.200 8.779 -0.579 RESID 73 (Y): N 119.584 119.584 118.998 0.586 RESID 73 (Y): HA 5.013 5.013 4.770 0.243 RESID 73 (Y): C 175.779 175.779 174.929 0.850 RESID 73 (Y): CA 56.289 56.289 57.098 -0.809 RESID 73 (Y): CB 42.505 42.505 42.960 -0.455 RESID 73 (Y): H 9.265 9.265 9.258 0.007 RESID 74 (A): N 122.844 122.844 121.730 1.114 RESID 74 (A): HA 4.423 4.423 4.638 -0.215 RESID 74 (A): C 177.907 177.907 175.729 2.178 RESID 74 (A): CA 52.151 52.151 51.154 0.997 RESID 74 (A): CB 18.915 18.915 21.052 -2.136 RESID 74 (A): H 9.145 9.145 8.913 0.232 RESID 75 (V): N 123.434 123.434 116.713 6.721 RESID 75 (V): HA 3.826 3.826 4.385 -0.559 RESID 75 (V): C 174.995 174.995 174.776 0.219 RESID 75 (V): CA 63.379 63.379 61.964 1.415 RESID 75 (V): CB 32.715 32.715 34.709 -1.994 RESID 75 (V): H 7.894 7.894 8.660 -0.766 N HA C CA CB H RESID 3 (E): -0.075 0.214 -0.953 -2.055 -0.989 -0.427 RESID 4 (A): 0.725 -0.239 1.106 0.659 0.580 0.344 RESID 5 (D): -2.056 -0.024 -0.162 -0.229 -0.360 -0.183 RESID 6 (L): 1.248 0.141 0.061 -0.230 -0.428 -0.563 RESID 7 (V): 3.729 0.239 0.844 -0.677 1.297 -0.196 RESID 8 (S): -5.342 -0.264 -0.481 -0.044 -1.530 -0.231 RESID 9 (K): -0.761 0.010 1.202 0.198 0.399 -0.482 RESID 10 (M): 0.828 0.297 -0.151 -2.038 -1.080 0.095 RESID 11 (L): -0.161 0.087 0.520 -0.971 0.346 0.539 RESID 12 (R): -1.183 -0.037 -0.439 1.259 0.180 -0.248 RESID 13 (A): -1.437 0.055 1.330 0.456 -0.616 -0.537 RESID 14 (V): 0.090 0.594 0.634 -1.285 0.597 0.237 RESID 15 (L): 1.841 0.043 0.997 0.708 0.394 0.372 RESID 16 (Q): 0.565 -0.098 -1.295 0.398 -0.521 0.553 RESID 17 (S): -4.210 0.015 -2.408 -1.532 -0.195 -0.470 RESID 18 (H): 1.105 -0.029 -0.212 1.782 1.004 -0.507 RESID 19 (K): 2.374 -0.046 -0.390 0.923 0.323 1.029 RESID 20 (N): -1.198 0.361 -1.041 -0.575 -0.500 0.584 RESID 21 (G): -1.071 ----- -0.254 0.270 ----- -0.164 RESID 22 (I): 2.215 -0.399 0.297 0.258 1.352 0.582 RESID 23 (V): 2.897 0.064 -0.103 -0.057 -0.298 0.180 RESID 24 (L): 2.696 -0.335 -0.957 1.490 0.532 0.416 RESID 25 (P): ----- 0.160 -1.638 -0.308 0.628 ----- RESID 26 (R): -4.422 0.316 -1.313 -3.201 0.839 0.150 RESID 27 (L): 1.002 -0.123 -0.656 0.824 1.030 -0.772 RESID 28 (Q): -0.229 0.641 -0.219 0.491 -0.561 1.137 RESID 29 (G): -2.719 ----- 1.007 -0.030 ----- 0.482 RESID 30 (E): -1.218 0.104 0.455 0.049 -0.454 -0.296 RESID 31 (Y): 0.911 0.032 1.107 0.760 0.912 0.187 RESID 32 (R): 4.106 0.391 1.178 0.262 0.425 0.730 RESID 33 (S): 0.321 -0.053 -0.633 0.858 -0.221 0.210 RESID 34 (L): -3.593 0.152 0.233 -0.092 0.787 -0.373 RESID 35 (T): -3.030 0.001 0.519 0.246 2.470 0.354 RESID 36 (G): 2.594 ----- -0.751 0.198 ----- 1.088 RESID 37 (D): 2.181 0.021 -0.110 -0.012 1.578 0.957 RESID 38 (W): -4.641 0.171 -0.587 -1.465 0.765 -0.237 RESID 39 (I): 0.951 -0.107 1.600 0.259 1.289 0.730 RESID 40 (P): ----- -0.176 -1.861 0.175 -1.633 ----- RESID 41 (F): -1.350 -0.475 -0.848 -0.967 0.789 -0.298 RESID 42 (K): 3.710 0.664 3.144 0.402 0.041 0.140 RESID 43 (Q): 4.837 -0.109 0.224 0.638 -0.560 0.676 RESID 44 (L): -1.774 0.017 -1.931 -0.559 -1.537 -0.689 RESID 45 (G): 0.934 ----- -0.555 0.401 ----- -0.143 RESID 46 (Y): -1.103 -0.018 -0.375 0.198 2.999 0.312 RESID 47 (P): ----- 0.091 0.294 -0.453 0.105 ----- RESID 48 (T): -1.429 -0.292 -1.605 -1.009 1.165 -0.580 RESID 49 (L): -1.126 -0.495 -0.613 -0.044 0.208 -0.385 RESID 50 (E): -0.206 -0.471 -1.656 1.334 -0.059 0.249 RESID 51 (A): -2.992 -0.137 0.842 0.104 -0.123 0.187 RESID 52 (Y): -2.839 -0.366 1.145 -1.344 -0.854 -0.783 RESID 53 (L): 3.211 -0.410 0.440 -0.096 -0.818 0.527 RESID 54 (R): -3.744 -0.279 -1.710 -0.174 -0.186 -0.602 RESID 55 (S): 1.786 -0.017 -0.103 -0.256 0.542 -0.015 RESID 56 (V): -7.975 0.472 0.335 -0.336 -1.049 -0.439 RESID 57 (P): ----- 0.138 0.219 0.027 0.130 ----- RESID 58 (A): 0.338 0.084 -0.469 -0.832 -0.749 0.230 RESID 59 (V): 3.415 -0.171 -0.384 0.807 -0.706 0.469 RESID 60 (V): -1.348 0.308 -1.419 -1.854 -1.060 -0.380 RESID 61 (R): 8.164 0.029 0.815 -1.394 -1.438 0.232 RESID 62 (I): 8.070 -0.393 1.257 -0.295 -2.711 0.415 RESID 63 (E): 4.026 -0.045 -0.861 -0.360 0.956 0.127 RESID 64 (A): -1.994 0.417 0.513 -0.620 0.492 0.151 RESID 65 (S): -0.269 0.121 -0.214 0.174 1.055 0.252 RESID 66 (R): -3.369 -0.032 0.848 0.678 0.691 0.144 RESID 67 (S): -2.796 0.038 -0.248 -0.169 -0.248 0.350 RESID 68 (G): 1.420 ----- -0.011 0.054 ----- 0.057 RESID 69 (E): -0.283 -0.191 0.027 0.455 -0.373 -0.453 RESID 70 (I): 5.226 -0.553 0.897 1.451 -4.077 0.482 RESID 71 (V): -0.130 -0.239 -1.069 0.978 0.526 -0.017 RESID 72 (C): -3.155 0.040 -0.659 -1.151 0.701 -0.579 RESID 73 (Y): 0.586 0.243 0.850 -0.809 -0.455 0.007 RESID 74 (A): 1.114 -0.215 2.178 0.997 -2.136 0.232 RESID 75 (V): 6.721 -0.559 0.219 1.415 -1.994 -0.766 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 70 Average Difference: -0.186 +/- 3.040 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 79 Average Difference: -0.030 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 74 Average Difference: 0.058 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 74 Average Difference: 0.049 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 69 Average Difference: 0.039 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 70 Average Difference: -0.066 +/- 0.476 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 121.877 3.030 RESID 2 (L): HA 4.299 4.299 4.243 0.056 RESID 2 (L): C 177.892 177.892 178.053 -0.161 RESID 2 (L): CA 55.749 55.749 55.166 0.584 RESID 2 (L): CB 42.001 42.001 42.444 -0.443 RESID 2 (L): H 8.636 8.636 8.697 -0.061 RESID 3 (E): N 122.649 122.649 122.809 -0.160 RESID 3 (E): HA 4.172 4.172 3.932 0.240 RESID 3 (E): C 177.481 177.481 178.498 -1.017 RESID 3 (E): CA 58.106 58.106 60.148 -2.042 RESID 3 (E): CB 28.874 28.874 29.869 -0.995 RESID 3 (E): H 8.594 8.594 8.984 -0.390 RESID 4 (A): N 121.929 121.929 121.460 0.469 RESID 4 (A): HA 3.944 3.944 4.221 -0.277 RESID 4 (A): C 180.419 180.419 179.265 1.154 RESID 4 (A): CA 55.686 55.686 55.001 0.685 RESID 4 (A): CB 18.587 18.587 18.056 0.531 RESID 4 (A): H 8.744 8.744 8.284 0.460 RESID 5 (D): N 117.514 117.514 119.877 -2.363 RESID 5 (D): HA 4.482 4.482 4.479 0.003 RESID 5 (D): C 178.010 178.010 178.269 -0.259 RESID 5 (D): CA 56.603 56.603 56.881 -0.278 RESID 5 (D): CB 40.353 40.353 40.678 -0.325 RESID 5 (D): H 8.071 8.071 8.274 -0.203 RESID 6 (L): N 122.640 122.640 120.892 1.748 RESID 6 (L): HA 4.165 4.165 4.094 0.071 RESID 6 (L): C 178.699 178.699 178.708 -0.009 RESID 6 (L): CA 57.986 57.986 58.112 -0.126 RESID 6 (L): CB 41.675 41.675 42.204 -0.529 RESID 6 (L): H 7.713 7.713 8.327 -0.614 RESID 7 (V): N 119.303 119.303 115.408 3.895 RESID 7 (V): HA 4.025 4.025 3.862 0.163 RESID 7 (V): C 178.570 178.570 177.899 0.671 RESID 7 (V): CA 65.683 65.683 66.432 -0.749 RESID 7 (V): CB 31.841 31.841 31.399 0.442 RESID 7 (V): H 8.115 8.115 7.780 0.335 RESID 8 (S): N 113.146 113.146 118.764 -5.618 RESID 8 (S): HA 4.042 4.042 4.339 -0.297 RESID 8 (S): C 176.364 176.364 176.751 -0.387 RESID 8 (S): CA 62.600 62.600 61.986 0.614 RESID 8 (S): CB 61.596 61.596 63.148 -1.552 RESID 8 (S): H 7.796 7.796 8.424 -0.628 RESID 9 (K): N 121.690 121.690 122.217 -0.527 RESID 9 (K): HA 4.044 4.044 4.013 0.031 RESID 9 (K): C 180.048 180.048 178.845 1.203 RESID 9 (K): CA 60.002 60.002 59.735 0.267 RESID 9 (K): CB 32.839 32.839 32.352 0.487 RESID 9 (K): H 7.754 7.754 8.266 -0.512 RESID 10 (M): N 119.794 119.794 118.743 1.051 RESID 10 (M): HA 4.420 4.420 4.154 0.266 RESID 10 (M): C 178.151 178.151 178.459 -0.308 RESID 10 (M): CA 57.095 57.095 58.596 -1.501 RESID 10 (M): CB 31.599 31.599 32.228 -0.629 RESID 10 (M): H 8.451 8.451 8.396 0.055 RESID 11 (L): N 122.035 122.035 121.868 0.167 RESID 11 (L): HA 4.207 4.207 4.122 0.085 RESID 11 (L): C 178.526 178.526 177.956 0.570 RESID 11 (L): CA 58.178 58.178 58.935 -0.757 RESID 11 (L): CB 42.148 42.148 41.687 0.461 RESID 11 (L): H 9.301 9.301 8.819 0.482 RESID 12 (R): N 118.150 118.150 119.314 -1.164 RESID 12 (R): HA 3.839 3.839 3.806 0.033 RESID 12 (R): C 177.951 177.951 178.330 -0.379 RESID 12 (R): CA 60.500 60.500 59.650 0.850 RESID 12 (R): CB 29.966 29.966 30.061 -0.095 RESID 12 (R): H 8.248 8.248 8.427 -0.179 RESID 13 (A): N 120.291 120.291 121.069 -0.778 RESID 13 (A): HA 4.150 4.150 4.101 0.049 RESID 13 (A): C 181.072 181.072 179.950 1.122 RESID 13 (A): CA 55.371 55.371 54.983 0.389 RESID 13 (A): CB 17.845 17.845 18.183 -0.338 RESID 13 (A): H 7.587 7.587 8.263 -0.676 RESID 14 (V): N 119.183 119.183 119.517 -0.334 RESID 14 (V): HA 3.858 3.858 3.386 0.472 RESID 14 (V): C 178.531 178.531 177.861 0.670 RESID 14 (V): CA 65.552 65.552 67.307 -1.755 RESID 14 (V): CB 32.190 32.190 31.481 0.709 RESID 14 (V): H 8.324 8.324 7.999 0.325 RESID 15 (L): N 120.498 120.498 119.119 1.379 RESID 15 (L): HA 3.985 3.985 3.921 0.064 RESID 15 (L): C 179.935 179.935 179.140 0.795 RESID 15 (L): CA 58.474 58.474 57.726 0.748 RESID 15 (L): CB 41.885 41.885 41.390 0.495 RESID 15 (L): H 8.388 8.388 7.973 0.415 RESID 16 (Q): N 117.835 117.835 116.579 1.256 RESID 16 (Q): HA 3.981 3.981 4.063 -0.082 RESID 16 (Q): C 177.304 177.304 178.594 -1.290 RESID 16 (Q): CA 58.668 58.668 58.051 0.617 RESID 16 (Q): CB 28.274 28.274 28.627 -0.353 RESID 16 (Q): H 8.689 8.689 8.470 0.219 RESID 17 (S): N 111.043 111.043 114.685 -3.642 RESID 17 (S): HA 4.386 4.386 4.391 -0.005 RESID 17 (S): C 173.630 173.630 175.794 -2.164 RESID 17 (S): CA 59.252 59.252 60.940 -1.688 RESID 17 (S): CB 63.600 63.600 63.674 -0.074 RESID 17 (S): H 7.461 7.461 7.817 -0.356 RESID 18 (H): N 121.324 121.324 119.592 1.732 RESID 18 (H): HA 4.824 4.824 4.844 -0.020 RESID 18 (H): C 174.835 174.835 175.028 -0.193 RESID 18 (H): CA 54.386 54.386 52.774 1.612 RESID 18 (H): CB 28.657 28.657 27.857 0.800 RESID 18 (H): H 7.692 7.692 7.896 -0.204 RESID 19 (K): N 123.925 123.925 121.345 2.580 RESID 19 (K): HA 4.161 4.161 4.233 -0.072 RESID 19 (K): C 177.562 177.562 177.818 -0.256 RESID 19 (K): CA 59.316 59.316 58.232 1.084 RESID 19 (K): CB 32.202 32.202 31.899 0.303 RESID 19 (K): H 8.809 8.809 8.104 0.705 RESID 20 (N): N 115.473 115.473 116.723 -1.250 RESID 20 (N): HA 5.073 5.073 4.709 0.364 RESID 20 (N): C 174.783 174.783 175.784 -1.001 RESID 20 (N): CA 52.835 52.835 53.432 -0.597 RESID 20 (N): CB 38.540 38.540 39.036 -0.496 RESID 20 (N): H 8.784 8.784 8.196 0.588 RESID 21 (G): N 107.402 107.402 108.363 -0.961 RESID 21 (G): C 172.572 172.572 172.822 -0.250 RESID 21 (G): CA 44.739 44.739 44.433 0.306 RESID 21 (G): H 7.743 7.743 7.867 -0.124 RESID 22 (I): N 117.796 117.796 116.073 1.723 RESID 22 (I): HA 4.272 4.272 4.657 -0.385 RESID 22 (I): C 175.452 175.452 174.955 0.497 RESID 22 (I): CA 59.468 59.468 59.199 0.269 RESID 22 (I): CB 41.833 41.833 40.666 1.167 RESID 22 (I): H 8.509 8.509 8.077 0.432 RESID 23 (V): N 124.597 124.597 122.461 2.136 RESID 23 (V): HA 4.585 4.585 4.356 0.229 RESID 23 (V): C 177.566 177.566 177.662 -0.096 RESID 23 (V): CA 62.227 62.227 61.985 0.242 RESID 23 (V): CB 31.945 31.945 32.005 -0.060 RESID 23 (V): H 8.524 8.524 8.441 0.083 RESID 24 (L): N 124.858 124.858 121.285 3.573 RESID 24 (L): HA 4.011 4.011 4.312 -0.301 RESID 24 (L): C 175.569 175.569 176.637 -1.068 RESID 24 (L): CA 60.394 60.394 58.880 1.514 RESID 24 (L): CB 39.402 39.402 39.082 0.320 RESID 24 (L): H 8.816 8.816 8.478 0.338 RESID 25 (P): HA 4.401 4.401 4.288 0.113 RESID 25 (P): C 177.600 177.600 179.097 -1.497 RESID 25 (P): CA 65.549 65.549 65.644 -0.095 RESID 25 (P): CB 31.458 31.458 30.909 0.549 RESID 26 (R): N 115.136 115.136 119.253 -4.117 RESID 26 (R): HA 4.511 4.511 4.136 0.375 RESID 26 (R): C 177.152 177.152 178.191 -1.039 RESID 26 (R): CA 55.853 55.853 59.238 -3.385 RESID 26 (R): CB 30.981 30.981 29.988 0.993 RESID 26 (R): H 7.869 7.869 7.866 0.003 RESID 27 (L): N 122.984 122.984 122.018 0.966 RESID 27 (L): HA 3.842 3.842 3.982 -0.140 RESID 27 (L): C 177.872 177.872 178.481 -0.609 RESID 27 (L): CA 59.458 59.458 58.662 0.796 RESID 27 (L): CB 42.326 42.326 41.363 0.963 RESID 27 (L): H 7.870 7.870 8.646 -0.776 RESID 28 (Q): N 117.382 117.382 117.441 -0.059 RESID 28 (Q): HA 4.689 4.689 4.052 0.637 RESID 28 (Q): C 178.888 178.888 178.839 0.049 RESID 28 (Q): CA 60.243 60.243 59.629 0.614 RESID 28 (Q): CB 27.811 27.811 28.479 -0.668 RESID 28 (Q): H 9.217 9.217 8.004 1.213 RESID 29 (G): N 105.066 105.066 108.014 -2.948 RESID 29 (G): C 177.579 177.579 176.563 1.016 RESID 29 (G): CA 47.254 47.254 47.323 -0.069 RESID 29 (G): H 8.680 8.680 8.560 0.120 RESID 30 (E): N 121.593 121.593 122.963 -1.370 RESID 30 (E): HA 4.274 4.274 4.204 0.070 RESID 30 (E): C 179.316 179.316 178.882 0.434 RESID 30 (E): CA 59.068 59.068 58.454 0.614 RESID 30 (E): CB 29.077 29.077 29.339 -0.262 RESID 30 (E): H 8.063 8.063 8.414 -0.351 RESID 31 (Y): N 123.143 123.143 122.067 1.076 RESID 31 (Y): HA 4.083 4.083 4.055 0.028 RESID 31 (Y): C 178.379 178.379 177.172 1.207 RESID 31 (Y): CA 62.406 62.406 61.721 0.685 RESID 31 (Y): CB 39.405 39.405 38.386 1.020 RESID 31 (Y): H 9.063 9.063 8.790 0.273 RESID 32 (R): N 123.458 123.458 119.772 3.686 RESID 32 (R): HA 4.281 4.281 3.939 0.342 RESID 32 (R): C 180.186 180.186 178.969 1.217 RESID 32 (R): CA 58.908 58.908 59.167 -0.259 RESID 32 (R): CB 29.708 29.708 29.933 -0.225 RESID 32 (R): H 9.321 9.321 8.665 0.656 RESID 33 (S): N 116.071 116.071 115.710 0.361 RESID 33 (S): HA 4.048 4.048 4.080 -0.032 RESID 33 (S): C 175.063 175.063 175.730 -0.667 RESID 33 (S): CA 61.856 61.856 61.016 0.840 RESID 33 (S): CB 62.779 62.779 63.007 -0.228 RESID 33 (S): H 8.078 8.078 7.949 0.129 RESID 34 (L): N 118.571 118.571 122.170 -3.599 RESID 34 (L): HA 4.342 4.342 4.176 0.166 RESID 34 (L): C 178.400 178.400 178.276 0.124 RESID 34 (L): CA 57.073 57.073 57.130 -0.057 RESID 34 (L): CB 43.132 43.132 42.477 0.655 RESID 34 (L): H 7.167 7.167 7.510 -0.343 RESID 35 (T): N 106.425 106.425 108.519 -2.094 RESID 35 (T): HA 4.163 4.163 4.048 0.115 RESID 35 (T): C 176.259 176.259 175.850 0.409 RESID 35 (T): CA 62.637 62.637 62.495 0.142 RESID 35 (T): CB 71.659 71.659 69.812 1.847 RESID 35 (T): H 8.168 8.168 7.921 0.247 RESID 36 (G): N 112.162 112.162 111.469 0.693 RESID 36 (G): C 172.464 172.464 172.923 -0.459 RESID 36 (G): CA 45.225 45.225 45.087 0.138 RESID 36 (G): H 8.759 8.759 8.087 0.672 RESID 37 (D): N 121.106 121.106 118.421 2.685 RESID 37 (D): HA 4.733 4.733 4.750 -0.017 RESID 37 (D): C 173.861 173.861 173.835 0.026 RESID 37 (D): CA 52.159 52.159 51.906 0.253 RESID 37 (D): CB 44.573 44.573 43.634 0.939 RESID 37 (D): H 8.414 8.414 7.586 0.828 RESID 38 (W): N 115.206 115.206 118.793 -3.587 RESID 38 (W): HA 5.107 5.107 4.944 0.163 RESID 38 (W): C 177.125 177.125 177.721 -0.596 RESID 38 (W): CA 54.889 54.889 55.878 -0.989 RESID 38 (W): CB 31.592 31.592 31.181 0.411 RESID 38 (W): H 8.016 8.016 8.357 -0.341 RESID 39 (I): N 123.723 123.723 123.407 0.316 RESID 39 (I): HA 3.512 3.512 3.676 -0.164 RESID 39 (I): C 177.199 177.199 176.184 1.015 RESID 39 (I): CA 60.467 60.467 61.219 -0.752 RESID 39 (I): CB 38.133 38.133 37.947 0.187 RESID 39 (I): H 10.079 10.079 9.169 0.910 RESID 40 (P): HA 4.600 4.600 4.697 -0.097 RESID 40 (P): C 174.997 174.997 176.716 -1.719 RESID 40 (P): CA 62.511 62.511 62.368 0.143 RESID 40 (P): CB 27.857 27.857 29.303 -1.446 RESID 41 (F): N 118.808 118.808 120.319 -1.511 RESID 41 (F): HA 3.737 3.737 4.169 -0.432 RESID 41 (F): C 175.891 175.891 176.755 -0.864 RESID 41 (F): CA 60.911 60.911 61.739 -0.828 RESID 41 (F): CB 38.412 38.412 37.610 0.802 RESID 41 (F): H 7.647 7.647 7.857 -0.210 RESID 42 (K): N 123.543 123.543 119.940 3.603 RESID 42 (K): HA 4.763 4.763 4.071 0.692 RESID 42 (K): C 181.828 181.828 178.626 3.202 RESID 42 (K): CA 58.959 58.959 58.825 0.134 RESID 42 (K): CB 31.599 31.599 31.596 0.003 RESID 42 (K): H 7.387 7.387 7.259 0.128 RESID 43 (Q): N 123.171 123.171 117.973 5.198 RESID 43 (Q): HA 3.896 3.896 4.006 -0.110 RESID 43 (Q): C 178.167 178.167 177.912 0.255 RESID 43 (Q): CA 59.066 59.066 58.334 0.732 RESID 43 (Q): CB 27.702 27.702 28.204 -0.502 RESID 43 (Q): H 8.567 8.567 7.835 0.732 RESID 44 (L): N 116.472 116.472 118.568 -2.096 RESID 44 (L): HA 4.255 4.255 4.164 0.091 RESID 44 (L): C 176.103 176.103 178.135 -2.032 RESID 44 (L): CA 55.308 55.308 56.151 -0.843 RESID 44 (L): CB 41.374 41.374 42.829 -1.455 RESID 44 (L): H 7.544 7.544 8.234 -0.690 RESID 45 (G): N 104.932 104.932 103.637 1.295 RESID 45 (G): C 173.844 173.844 174.397 -0.553 RESID 45 (G): CA 44.826 44.826 44.400 0.426 RESID 45 (G): H 7.741 7.741 7.908 -0.167 RESID 46 (Y): N 119.946 119.946 121.011 -1.065 RESID 46 (Y): HA 4.839 4.839 4.871 -0.032 RESID 46 (Y): C 174.575 174.575 174.935 -0.360 RESID 46 (Y): CA 56.349 56.349 55.986 0.363 RESID 46 (Y): CB 41.464 41.464 38.426 3.038 RESID 46 (Y): H 8.332 8.332 7.991 0.341 RESID 47 (P): HA 4.556 4.556 4.539 0.017 RESID 47 (P): C 177.125 177.125 176.235 0.890 RESID 47 (P): CA 64.115 64.115 65.050 -0.935 RESID 47 (P): CB 32.152 32.152 31.881 0.271 RESID 48 (T): N 105.643 105.643 108.551 -2.908 RESID 48 (T): HA 4.129 4.129 4.306 -0.177 RESID 48 (T): C 173.270 173.270 174.750 -1.480 RESID 48 (T): CA 58.738 58.738 59.957 -1.219 RESID 48 (T): CB 73.254 73.254 72.018 1.236 RESID 48 (T): H 6.939 6.939 7.703 -0.764 RESID 49 (L): N 121.743 121.743 122.952 -1.209 RESID 49 (L): HA 3.325 3.325 3.887 -0.562 RESID 49 (L): C 178.195 178.195 178.809 -0.614 RESID 49 (L): CA 57.551 57.551 57.691 -0.140 RESID 49 (L): CB 40.517 40.517 40.346 0.171 RESID 49 (L): H 7.849 7.849 8.128 -0.279 RESID 50 (E): N 118.706 118.706 119.118 -0.412 RESID 50 (E): HA 3.411 3.411 3.882 -0.471 RESID 50 (E): C 176.853 176.853 178.512 -1.659 RESID 50 (E): CA 60.720 60.720 59.419 1.300 RESID 50 (E): CB 28.696 28.696 28.737 -0.041 RESID 50 (E): H 8.981 8.981 8.734 0.247 RESID 51 (A): N 119.673 119.673 122.636 -2.963 RESID 51 (A): HA 3.885 3.885 4.021 -0.136 RESID 51 (A): C 180.232 180.232 179.419 0.813 RESID 51 (A): CA 55.127 55.127 55.071 0.056 RESID 51 (A): CB 18.345 18.345 18.470 -0.125 RESID 51 (A): H 8.001 8.001 7.863 0.138 RESID 52 (Y): N 117.474 117.474 120.223 -2.749 RESID 52 (Y): HA 2.898 2.898 3.268 -0.370 RESID 52 (Y): C 178.563 178.563 177.367 1.196 RESID 52 (Y): CA 59.876 59.876 61.078 -1.202 RESID 52 (Y): CB 37.365 37.365 38.215 -0.850 RESID 52 (Y): H 7.218 7.218 7.980 -0.762 RESID 53 (L): N 121.106 121.106 117.951 3.155 RESID 53 (L): HA 3.221 3.221 3.638 -0.417 RESID 53 (L): C 179.706 179.706 179.230 0.476 RESID 53 (L): CA 57.334 57.334 57.452 -0.118 RESID 53 (L): CB 40.788 40.788 41.634 -0.846 RESID 53 (L): H 8.440 8.440 8.072 0.368 RESID 54 (R): N 116.303 116.303 120.028 -3.725 RESID 54 (R): HA 3.722 3.722 4.000 -0.278 RESID 54 (R): C 176.071 176.071 177.797 -1.726 RESID 54 (R): CA 58.463 58.463 58.637 -0.174 RESID 54 (R): CB 29.735 29.735 29.893 -0.158 RESID 54 (R): H 7.998 7.998 8.599 -0.601 RESID 55 (S): N 115.365 115.365 112.999 2.366 RESID 55 (S): HA 4.357 4.357 4.364 -0.007 RESID 55 (S): C 173.970 173.970 174.000 -0.030 RESID 55 (S): CA 59.762 59.762 60.070 -0.308 RESID 55 (S): CB 63.886 63.886 63.384 0.502 RESID 55 (S): H 7.491 7.491 7.550 -0.059 RESID 56 (V): N 113.059 113.059 120.280 -7.221 RESID 56 (V): HA 5.090 5.090 4.517 0.573 RESID 56 (V): C 174.276 174.276 173.791 0.485 RESID 56 (V): CA 58.444 58.444 58.704 -0.260 RESID 56 (V): CB 31.559 31.559 32.888 -1.329 RESID 56 (V): H 6.729 6.729 7.062 -0.333 RESID 57 (P): HA 4.902 4.902 4.703 0.199 RESID 57 (P): C 177.563 177.563 177.233 0.330 RESID 57 (P): CA 64.541 64.541 64.561 -0.020 RESID 57 (P): CB 31.768 31.768 31.778 -0.010 RESID 58 (A): N 120.004 120.004 118.810 1.194 RESID 58 (A): HA 4.327 4.327 4.314 0.013 RESID 58 (A): C 177.191 177.191 177.997 -0.806 RESID 58 (A): CA 52.795 52.795 53.887 -1.092 RESID 58 (A): CB 18.427 18.427 19.113 -0.686 RESID 58 (A): H 8.397 8.397 8.054 0.343 RESID 59 (V): N 116.635 116.635 114.558 2.077 RESID 59 (V): HA 4.032 4.032 4.310 -0.278 RESID 59 (V): C 174.238 174.238 174.524 -0.286 RESID 59 (V): CA 63.741 63.741 63.629 0.112 RESID 59 (V): CB 34.115 34.115 34.862 -0.747 RESID 59 (V): H 8.080 8.080 7.559 0.521 RESID 60 (V): N 117.153 117.153 117.909 -0.756 RESID 60 (V): HA 4.911 4.911 4.634 0.277 RESID 60 (V): C 172.258 172.258 173.478 -1.220 RESID 60 (V): CA 59.006 59.006 60.100 -1.094 RESID 60 (V): CB 35.461 35.461 36.252 -0.791 RESID 60 (V): H 7.791 7.791 8.151 -0.360 RESID 61 (R): N 129.658 129.658 121.681 7.977 RESID 61 (R): HA 4.727 4.727 4.655 0.072 RESID 61 (R): C 174.437 174.437 173.485 0.952 RESID 61 (R): CA 54.117 54.117 55.428 -1.311 RESID 61 (R): CB 32.754 32.754 34.419 -1.665 RESID 61 (R): H 9.208 9.208 8.921 0.287 RESID 62 (I): N 125.775 125.775 117.624 8.151 RESID 62 (I): HA 4.917 4.917 5.346 -0.429 RESID 62 (I): C 175.842 175.842 174.640 1.202 RESID 62 (I): CA 59.545 59.545 59.794 -0.249 RESID 62 (I): CB 39.645 39.645 42.371 -2.726 RESID 62 (I): H 8.736 8.736 8.321 0.415 RESID 63 (E): N 127.114 127.114 122.950 4.164 RESID 63 (E): HA 4.677 4.677 4.732 -0.055 RESID 63 (E): C 174.409 174.409 175.277 -0.868 RESID 63 (E): CA 54.791 54.791 54.866 -0.075 RESID 63 (E): CB 33.078 33.078 31.723 1.355 RESID 63 (E): H 9.197 9.197 9.089 0.108 RESID 64 (A): N 127.913 127.913 129.737 -1.824 RESID 64 (A): HA 5.026 5.026 4.675 0.351 RESID 64 (A): C 177.717 177.717 177.225 0.492 RESID 64 (A): CA 51.070 51.070 51.660 -0.590 RESID 64 (A): CB 19.550 19.550 19.028 0.522 RESID 64 (A): H 8.779 8.779 8.604 0.175 RESID 65 (S): N 119.364 119.364 120.046 -0.682 RESID 65 (S): HA 4.665 4.665 4.434 0.231 RESID 65 (S): C 176.518 176.518 176.645 -0.127 RESID 65 (S): CA 57.096 57.096 57.274 -0.178 RESID 65 (S): CB 65.234 65.234 64.379 0.855 RESID 65 (S): H 8.951 8.951 8.498 0.453 RESID 66 (R): N 123.143 123.143 125.814 -2.671 RESID 66 (R): HA 4.153 4.153 4.197 -0.044 RESID 66 (R): C 177.356 177.356 176.745 0.611 RESID 66 (R): CA 58.973 58.973 58.097 0.876 RESID 66 (R): CB 29.659 29.659 29.263 0.396 RESID 66 (R): H 9.075 9.075 8.932 0.143 RESID 67 (S): N 112.081 112.081 115.722 -3.641 RESID 67 (S): HA 4.416 4.416 4.387 0.029 RESID 67 (S): C 175.146 175.146 175.408 -0.262 RESID 67 (S): CA 58.413 58.413 58.429 -0.016 RESID 67 (S): CB 63.477 63.477 63.527 -0.050 RESID 67 (S): H 8.083 8.083 7.742 0.341 RESID 68 (G): N 110.519 110.519 109.349 1.170 RESID 68 (G): C 174.116 174.116 173.516 0.600 RESID 68 (G): CA 45.114 45.114 45.155 -0.041 RESID 68 (G): H 7.974 7.974 7.842 0.132 RESID 69 (E): N 120.663 120.663 119.144 1.519 RESID 69 (E): HA 4.289 4.289 4.690 -0.401 RESID 69 (E): C 175.352 175.352 174.360 0.992 RESID 69 (E): CA 56.082 56.082 54.406 1.676 RESID 69 (E): CB 30.517 30.517 32.956 -2.439 RESID 69 (E): H 7.630 7.630 7.567 0.063 RESID 70 (I): N 125.775 125.775 121.446 4.329 RESID 70 (I): HA 4.367 4.367 4.979 -0.612 RESID 70 (I): C 174.613 174.613 173.550 1.063 RESID 70 (I): CA 60.876 60.876 59.372 1.504 RESID 70 (I): CB 37.465 37.465 41.558 -4.093 RESID 70 (I): H 8.753 8.753 8.398 0.355 RESID 71 (V): N 128.300 128.300 128.483 -0.183 RESID 71 (V): HA 4.153 4.153 4.376 -0.223 RESID 71 (V): C 173.544 173.544 174.489 -0.945 RESID 71 (V): CA 61.736 61.736 60.769 0.967 RESID 71 (V): CB 33.763 33.763 33.521 0.242 RESID 71 (V): H 8.724 8.724 8.685 0.039 RESID 72 (C): N 122.823 122.823 124.462 -1.639 RESID 72 (C): HA 4.948 4.948 5.089 -0.141 RESID 72 (C): C 173.200 173.200 173.644 -0.444 RESID 72 (C): CA 57.176 57.176 57.626 -0.450 RESID 72 (C): CB 29.712 29.712 30.002 -0.290 RESID 72 (C): H 8.200 8.200 8.712 -0.512 RESID 73 (Y): N 119.584 119.584 119.348 0.236 RESID 73 (Y): HA 5.013 5.013 4.786 0.227 RESID 73 (Y): C 175.779 175.779 174.946 0.833 RESID 73 (Y): CA 56.289 56.289 57.032 -0.743 RESID 73 (Y): CB 42.505 42.505 43.136 -0.631 RESID 73 (Y): H 9.265 9.265 9.284 -0.019 RESID 74 (A): N 122.844 122.844 122.073 0.771 RESID 74 (A): HA 4.423 4.423 4.534 -0.111 RESID 74 (A): C 177.907 177.907 175.824 2.083 RESID 74 (A): CA 52.151 52.151 51.682 0.469 RESID 74 (A): CB 18.915 18.915 20.471 -1.556 RESID 74 (A): H 9.145 9.145 8.920 0.225 RESID 75 (V): N 123.434 123.434 117.723 5.711 RESID 75 (V): HA 3.826 3.826 4.218 -0.392 RESID 75 (V): C 174.995 174.995 175.561 -0.566 RESID 75 (V): CA 63.379 63.379 62.115 1.264 RESID 75 (V): CB 32.715 32.715 34.429 -1.714 RESID 75 (V): H 7.894 7.894 8.639 -0.745 N HA C CA CB H RESID 3 (E): -0.160 0.240 -1.017 -2.042 -0.995 -0.390 RESID 4 (A): 0.469 -0.277 1.154 0.685 0.531 0.460 RESID 5 (D): -2.363 0.003 -0.259 -0.278 -0.325 -0.203 RESID 6 (L): 1.748 0.071 -0.009 -0.126 -0.529 -0.614 RESID 7 (V): 3.895 0.163 0.671 -0.749 0.442 0.335 RESID 8 (S): -5.618 -0.297 -0.387 0.614 -1.552 -0.628 RESID 9 (K): -0.527 0.031 1.203 0.267 0.487 -0.512 RESID 10 (M): 1.051 0.266 -0.308 -1.501 -0.629 0.055 RESID 11 (L): 0.167 0.085 0.570 -0.757 0.461 0.482 RESID 12 (R): -1.164 0.033 -0.379 0.850 -0.095 -0.179 RESID 13 (A): -0.778 0.049 1.122 0.389 -0.338 -0.676 RESID 14 (V): -0.334 0.472 0.670 -1.755 0.709 0.325 RESID 15 (L): 1.379 0.064 0.795 0.748 0.495 0.415 RESID 16 (Q): 1.256 -0.082 -1.290 0.617 -0.353 0.219 RESID 17 (S): -3.642 -0.005 -2.164 -1.688 -0.074 -0.356 RESID 18 (H): 1.732 -0.020 -0.193 1.612 0.800 -0.204 RESID 19 (K): 2.580 -0.072 -0.256 1.084 0.303 0.705 RESID 20 (N): -1.250 0.364 -1.001 -0.597 -0.496 0.588 RESID 21 (G): -0.961 ----- -0.250 0.306 ----- -0.124 RESID 22 (I): 1.723 -0.385 0.497 0.269 1.167 0.432 RESID 23 (V): 2.136 0.229 -0.096 0.242 -0.060 0.083 RESID 24 (L): 3.573 -0.301 -1.068 1.514 0.320 0.338 RESID 25 (P): ----- 0.113 -1.497 -0.095 0.549 ----- RESID 26 (R): -4.117 0.375 -1.039 -3.385 0.993 0.003 RESID 27 (L): 0.966 -0.140 -0.609 0.796 0.963 -0.776 RESID 28 (Q): -0.059 0.637 0.049 0.614 -0.668 1.213 RESID 29 (G): -2.948 ----- 1.016 -0.069 ----- 0.120 RESID 30 (E): -1.370 0.070 0.434 0.614 -0.262 -0.351 RESID 31 (Y): 1.076 0.028 1.207 0.685 1.020 0.273 RESID 32 (R): 3.686 0.342 1.217 -0.259 -0.225 0.656 RESID 33 (S): 0.361 -0.032 -0.667 0.840 -0.228 0.129 RESID 34 (L): -3.599 0.166 0.124 -0.057 0.655 -0.343 RESID 35 (T): -2.094 0.115 0.409 0.142 1.847 0.247 RESID 36 (G): 0.693 ----- -0.459 0.138 ----- 0.672 RESID 37 (D): 2.685 -0.017 0.026 0.253 0.939 0.828 RESID 38 (W): -3.587 0.163 -0.596 -0.989 0.411 -0.341 RESID 39 (I): 0.316 -0.164 1.015 -0.752 0.187 0.910 RESID 40 (P): ----- -0.097 -1.719 0.143 -1.446 ----- RESID 41 (F): -1.511 -0.432 -0.864 -0.828 0.802 -0.210 RESID 42 (K): 3.603 0.692 3.202 0.134 0.003 0.128 RESID 43 (Q): 5.198 -0.110 0.255 0.732 -0.502 0.732 RESID 44 (L): -2.096 0.091 -2.032 -0.843 -1.455 -0.690 RESID 45 (G): 1.295 ----- -0.553 0.426 ----- -0.167 RESID 46 (Y): -1.065 -0.032 -0.360 0.363 3.038 0.341 RESID 47 (P): ----- 0.017 0.890 -0.935 0.271 ----- RESID 48 (T): -2.908 -0.177 -1.480 -1.219 1.236 -0.764 RESID 49 (L): -1.209 -0.562 -0.614 -0.140 0.171 -0.279 RESID 50 (E): -0.412 -0.471 -1.659 1.300 -0.041 0.247 RESID 51 (A): -2.963 -0.136 0.813 0.056 -0.125 0.138 RESID 52 (Y): -2.749 -0.370 1.196 -1.202 -0.850 -0.762 RESID 53 (L): 3.155 -0.417 0.476 -0.118 -0.846 0.368 RESID 54 (R): -3.725 -0.278 -1.726 -0.174 -0.158 -0.601 RESID 55 (S): 2.366 -0.007 -0.030 -0.308 0.502 -0.059 RESID 56 (V): -7.221 0.573 0.485 -0.260 -1.329 -0.333 RESID 57 (P): ----- 0.199 0.330 -0.020 -0.010 ----- RESID 58 (A): 1.194 0.013 -0.806 -1.092 -0.686 0.343 RESID 59 (V): 2.077 -0.278 -0.286 0.112 -0.747 0.521 RESID 60 (V): -0.756 0.277 -1.220 -1.094 -0.791 -0.360 RESID 61 (R): 7.977 0.072 0.952 -1.311 -1.665 0.287 RESID 62 (I): 8.151 -0.429 1.202 -0.249 -2.726 0.415 RESID 63 (E): 4.164 -0.055 -0.868 -0.075 1.355 0.108 RESID 64 (A): -1.824 0.351 0.492 -0.590 0.522 0.175 RESID 65 (S): -0.682 0.231 -0.127 -0.178 0.855 0.453 RESID 66 (R): -2.671 -0.044 0.611 0.876 0.396 0.143 RESID 67 (S): -3.641 0.029 -0.262 -0.016 -0.050 0.341 RESID 68 (G): 1.170 ----- 0.600 -0.041 ----- 0.132 RESID 69 (E): 1.519 -0.401 0.992 1.676 -2.439 0.063 RESID 70 (I): 4.329 -0.612 1.063 1.504 -4.093 0.355 RESID 71 (V): -0.183 -0.223 -0.945 0.967 0.242 0.039 RESID 72 (C): -1.639 -0.141 -0.444 -0.450 -0.290 -0.512 RESID 73 (Y): 0.236 0.227 0.833 -0.743 -0.631 -0.019 RESID 74 (A): 0.771 -0.111 2.083 0.469 -1.556 0.225 RESID 75 (V): 5.711 -0.392 -0.566 1.264 -1.714 -0.745 DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 70 Average Difference: -0.223 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 79 Average Difference: -0.034 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 74 Average Difference: 0.022 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 74 Average Difference: 0.042 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 69 Average Difference: 0.127 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 70 Average Difference: -0.054 +/- 0.451 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 121.792 3.115 RESID 2 (L): HA 4.299 4.299 4.436 -0.137 RESID 2 (L): C 177.892 177.892 178.083 -0.191 RESID 2 (L): CA 55.749 55.749 54.477 1.272 RESID 2 (L): CB 42.001 42.001 42.483 -0.483 RESID 2 (L): H 8.636 8.636 8.534 0.102 RESID 3 (E): N 122.649 122.649 122.177 0.472 RESID 3 (E): HA 4.172 4.172 3.959 0.213 RESID 3 (E): C 177.481 177.481 178.549 -1.068 RESID 3 (E): CA 58.106 58.106 60.087 -1.981 RESID 3 (E): CB 28.874 28.874 29.724 -0.850 RESID 3 (E): H 8.594 8.594 8.968 -0.374 RESID 4 (A): N 121.929 121.929 121.287 0.642 RESID 4 (A): HA 3.944 3.944 4.190 -0.246 RESID 4 (A): C 180.419 180.419 179.387 1.032 RESID 4 (A): CA 55.686 55.686 55.089 0.597 RESID 4 (A): CB 18.587 18.587 17.997 0.590 RESID 4 (A): H 8.744 8.744 8.391 0.353 RESID 5 (D): N 117.514 117.514 119.731 -2.217 RESID 5 (D): HA 4.482 4.482 4.512 -0.030 RESID 5 (D): C 178.010 178.010 178.225 -0.215 RESID 5 (D): CA 56.603 56.603 56.831 -0.228 RESID 5 (D): CB 40.353 40.353 40.712 -0.359 RESID 5 (D): H 8.071 8.071 8.281 -0.210 RESID 6 (L): N 122.640 122.640 121.284 1.356 RESID 6 (L): HA 4.165 4.165 4.034 0.131 RESID 6 (L): C 178.699 178.699 178.552 0.147 RESID 6 (L): CA 57.986 57.986 58.373 -0.388 RESID 6 (L): CB 41.675 41.675 42.161 -0.486 RESID 6 (L): H 7.713 7.713 8.343 -0.630 RESID 7 (V): N 119.303 119.303 115.503 3.800 RESID 7 (V): HA 4.025 4.025 3.831 0.194 RESID 7 (V): C 178.570 178.570 177.880 0.690 RESID 7 (V): CA 65.683 65.683 66.741 -1.058 RESID 7 (V): CB 31.841 31.841 31.397 0.444 RESID 7 (V): H 8.115 8.115 8.099 0.016 RESID 8 (S): N 113.146 113.146 118.679 -5.533 RESID 8 (S): HA 4.042 4.042 4.328 -0.286 RESID 8 (S): C 176.364 176.364 176.781 -0.417 RESID 8 (S): CA 62.600 62.600 62.818 -0.218 RESID 8 (S): CB 61.596 61.596 63.151 -1.555 RESID 8 (S): H 7.796 7.796 8.180 -0.384 RESID 9 (K): N 121.690 121.690 121.916 -0.226 RESID 9 (K): HA 4.044 4.044 3.994 0.050 RESID 9 (K): C 180.048 180.048 178.796 1.252 RESID 9 (K): CA 60.002 60.002 59.693 0.309 RESID 9 (K): CB 32.839 32.839 32.311 0.528 RESID 9 (K): H 7.754 7.754 8.325 -0.571 RESID 10 (M): N 119.794 119.794 118.866 0.928 RESID 10 (M): HA 4.420 4.420 4.177 0.243 RESID 10 (M): C 178.151 178.151 178.445 -0.294 RESID 10 (M): CA 57.095 57.095 57.973 -0.878 RESID 10 (M): CB 31.599 31.599 31.951 -0.351 RESID 10 (M): H 8.451 8.451 8.410 0.041 RESID 11 (L): N 122.035 122.035 122.163 -0.128 RESID 11 (L): HA 4.207 4.207 4.124 0.083 RESID 11 (L): C 178.526 178.526 178.174 0.352 RESID 11 (L): CA 58.178 58.178 59.097 -0.919 RESID 11 (L): CB 42.148 42.148 41.740 0.408 RESID 11 (L): H 9.301 9.301 8.789 0.512 RESID 12 (R): N 118.150 118.150 119.310 -1.160 RESID 12 (R): HA 3.839 3.839 3.867 -0.028 RESID 12 (R): C 177.951 177.951 178.397 -0.446 RESID 12 (R): CA 60.500 60.500 59.262 1.238 RESID 12 (R): CB 29.966 29.966 29.785 0.181 RESID 12 (R): H 8.248 8.248 8.454 -0.206 RESID 13 (A): N 120.291 120.291 121.982 -1.691 RESID 13 (A): HA 4.150 4.150 4.030 0.120 RESID 13 (A): C 181.072 181.072 179.621 1.451 RESID 13 (A): CA 55.371 55.371 55.050 0.321 RESID 13 (A): CB 17.845 17.845 18.496 -0.651 RESID 13 (A): H 7.587 7.587 8.105 -0.518 RESID 14 (V): N 119.183 119.183 119.062 0.121 RESID 14 (V): HA 3.858 3.858 3.281 0.577 RESID 14 (V): C 178.531 178.531 177.916 0.615 RESID 14 (V): CA 65.552 65.552 66.811 -1.259 RESID 14 (V): CB 32.190 32.190 31.600 0.590 RESID 14 (V): H 8.324 8.324 8.028 0.296 RESID 15 (L): N 120.498 120.498 118.709 1.789 RESID 15 (L): HA 3.985 3.985 3.947 0.038 RESID 15 (L): C 179.935 179.935 178.951 0.984 RESID 15 (L): CA 58.474 58.474 57.658 0.816 RESID 15 (L): CB 41.885 41.885 41.499 0.386 RESID 15 (L): H 8.388 8.388 8.039 0.349 RESID 16 (Q): N 117.835 117.835 117.163 0.672 RESID 16 (Q): HA 3.981 3.981 4.095 -0.114 RESID 16 (Q): C 177.304 177.304 178.646 -1.342 RESID 16 (Q): CA 58.668 58.668 58.071 0.597 RESID 16 (Q): CB 28.274 28.274 28.527 -0.253 RESID 16 (Q): H 8.689 8.689 8.188 0.501 RESID 17 (S): N 111.043 111.043 115.213 -4.170 RESID 17 (S): HA 4.386 4.386 4.339 0.047 RESID 17 (S): C 173.630 173.630 176.190 -2.560 RESID 17 (S): CA 59.252 59.252 60.883 -1.631 RESID 17 (S): CB 63.600 63.600 63.752 -0.152 RESID 17 (S): H 7.461 7.461 7.927 -0.466 RESID 18 (H): N 121.324 121.324 120.167 1.157 RESID 18 (H): HA 4.824 4.824 4.847 -0.023 RESID 18 (H): C 174.835 174.835 175.084 -0.249 RESID 18 (H): CA 54.386 54.386 52.601 1.785 RESID 18 (H): CB 28.657 28.657 27.663 0.994 RESID 18 (H): H 7.692 7.692 8.048 -0.356 RESID 19 (K): N 123.925 123.925 121.623 2.302 RESID 19 (K): HA 4.161 4.161 4.195 -0.034 RESID 19 (K): C 177.562 177.562 177.962 -0.400 RESID 19 (K): CA 59.316 59.316 58.492 0.824 RESID 19 (K): CB 32.202 32.202 31.868 0.334 RESID 19 (K): H 8.809 8.809 7.778 1.031 RESID 20 (N): N 115.473 115.473 116.668 -1.195 RESID 20 (N): HA 5.073 5.073 4.716 0.357 RESID 20 (N): C 174.783 174.783 175.812 -1.029 RESID 20 (N): CA 52.835 52.835 53.381 -0.546 RESID 20 (N): CB 38.540 38.540 39.054 -0.514 RESID 20 (N): H 8.784 8.784 8.189 0.595 RESID 21 (G): N 107.402 107.402 108.503 -1.101 RESID 21 (G): C 172.572 172.572 172.828 -0.256 RESID 21 (G): CA 44.739 44.739 44.448 0.291 RESID 21 (G): H 7.743 7.743 7.892 -0.149 RESID 22 (I): N 117.796 117.796 115.801 1.995 RESID 22 (I): HA 4.272 4.272 4.650 -0.378 RESID 22 (I): C 175.452 175.452 174.953 0.499 RESID 22 (I): CA 59.468 59.468 59.244 0.224 RESID 22 (I): CB 41.833 41.833 40.686 1.147 RESID 22 (I): H 8.509 8.509 7.937 0.572 RESID 23 (V): N 124.597 124.597 122.523 2.074 RESID 23 (V): HA 4.585 4.585 4.364 0.221 RESID 23 (V): C 177.566 177.566 177.541 0.025 RESID 23 (V): CA 62.227 62.227 62.164 0.063 RESID 23 (V): CB 31.945 31.945 32.166 -0.221 RESID 23 (V): H 8.524 8.524 8.385 0.139 RESID 24 (L): N 124.858 124.858 121.289 3.569 RESID 24 (L): HA 4.011 4.011 4.340 -0.329 RESID 24 (L): C 175.569 175.569 176.623 -1.054 RESID 24 (L): CA 60.394 60.394 58.739 1.655 RESID 24 (L): CB 39.402 39.402 39.057 0.345 RESID 24 (L): H 8.816 8.816 8.578 0.238 RESID 25 (P): HA 4.401 4.401 4.316 0.085 RESID 25 (P): C 177.600 177.600 179.276 -1.676 RESID 25 (P): CA 65.549 65.549 65.201 0.348 RESID 25 (P): CB 31.458 31.458 31.131 0.327 RESID 26 (R): N 115.136 115.136 119.359 -4.223 RESID 26 (R): HA 4.511 4.511 4.101 0.410 RESID 26 (R): C 177.152 177.152 178.217 -1.065 RESID 26 (R): CA 55.853 55.853 59.316 -3.463 RESID 26 (R): CB 30.981 30.981 29.882 1.099 RESID 26 (R): H 7.869 7.869 7.795 0.074 RESID 27 (L): N 122.984 122.984 121.301 1.683 RESID 27 (L): HA 3.842 3.842 3.993 -0.151 RESID 27 (L): C 177.872 177.872 178.564 -0.692 RESID 27 (L): CA 59.458 59.458 58.646 0.812 RESID 27 (L): CB 42.326 42.326 41.428 0.898 RESID 27 (L): H 7.870 7.870 8.593 -0.723 RESID 28 (Q): N 117.382 117.382 118.121 -0.739 RESID 28 (Q): HA 4.689 4.689 4.011 0.678 RESID 28 (Q): C 178.888 178.888 179.036 -0.148 RESID 28 (Q): CA 60.243 60.243 59.273 0.970 RESID 28 (Q): CB 27.811 27.811 28.580 -0.769 RESID 28 (Q): H 9.217 9.217 7.888 1.329 RESID 29 (G): N 105.066 105.066 108.431 -3.365 RESID 29 (G): C 177.579 177.579 176.500 1.079 RESID 29 (G): CA 47.254 47.254 47.413 -0.159 RESID 29 (G): H 8.680 8.680 8.517 0.163 RESID 30 (E): N 121.593 121.593 122.824 -1.231 RESID 30 (E): HA 4.274 4.274 4.228 0.046 RESID 30 (E): C 179.316 179.316 178.909 0.407 RESID 30 (E): CA 59.068 59.068 58.425 0.643 RESID 30 (E): CB 29.077 29.077 29.337 -0.260 RESID 30 (E): H 8.063 8.063 8.442 -0.379 RESID 31 (Y): N 123.143 123.143 122.412 0.731 RESID 31 (Y): HA 4.083 4.083 4.061 0.022 RESID 31 (Y): C 178.379 178.379 177.224 1.155 RESID 31 (Y): CA 62.406 62.406 61.635 0.771 RESID 31 (Y): CB 39.405 39.405 38.463 0.942 RESID 31 (Y): H 9.063 9.063 8.672 0.391 RESID 32 (R): N 123.458 123.458 119.479 3.979 RESID 32 (R): HA 4.281 4.281 3.927 0.354 RESID 32 (R): C 180.186 180.186 179.027 1.159 RESID 32 (R): CA 58.908 58.908 58.664 0.244 RESID 32 (R): CB 29.708 29.708 29.306 0.402 RESID 32 (R): H 9.321 9.321 8.589 0.732 RESID 33 (S): N 116.071 116.071 115.720 0.351 RESID 33 (S): HA 4.048 4.048 4.106 -0.058 RESID 33 (S): C 175.063 175.063 175.680 -0.617 RESID 33 (S): CA 61.856 61.856 60.991 0.865 RESID 33 (S): CB 62.779 62.779 62.993 -0.214 RESID 33 (S): H 8.078 8.078 7.902 0.176 RESID 34 (L): N 118.571 118.571 122.181 -3.610 RESID 34 (L): HA 4.342 4.342 4.186 0.156 RESID 34 (L): C 178.400 178.400 178.163 0.237 RESID 34 (L): CA 57.073 57.073 57.163 -0.090 RESID 34 (L): CB 43.132 43.132 42.368 0.764 RESID 34 (L): H 7.167 7.167 7.526 -0.359 RESID 35 (T): N 106.425 106.425 109.339 -2.914 RESID 35 (T): HA 4.163 4.163 4.065 0.098 RESID 35 (T): C 176.259 176.259 175.728 0.531 RESID 35 (T): CA 62.637 62.637 62.575 0.062 RESID 35 (T): CB 71.659 71.659 69.272 2.387 RESID 35 (T): H 8.168 8.168 7.865 0.303 RESID 36 (G): N 112.162 112.162 109.463 2.699 RESID 36 (G): C 172.464 172.464 173.242 -0.778 RESID 36 (G): CA 45.225 45.225 45.003 0.222 RESID 36 (G): H 8.759 8.759 7.694 1.065 RESID 37 (D): N 121.106 121.106 118.964 2.142 RESID 37 (D): HA 4.733 4.733 4.718 0.015 RESID 37 (D): C 173.861 173.861 173.801 0.060 RESID 37 (D): CA 52.159 52.159 52.188 -0.029 RESID 37 (D): CB 44.573 44.573 43.130 1.443 RESID 37 (D): H 8.414 8.414 7.532 0.882 RESID 38 (W): N 115.206 115.206 119.412 -4.206 RESID 38 (W): HA 5.107 5.107 5.011 0.096 RESID 38 (W): C 177.125 177.125 177.168 -0.043 RESID 38 (W): CA 54.889 54.889 55.876 -0.987 RESID 38 (W): CB 31.592 31.592 30.726 0.866 RESID 38 (W): H 8.016 8.016 8.252 -0.236 RESID 39 (I): N 123.723 123.723 123.094 0.629 RESID 39 (I): HA 3.512 3.512 3.639 -0.127 RESID 39 (I): C 177.199 177.199 176.047 1.152 RESID 39 (I): CA 60.467 60.467 60.998 -0.531 RESID 39 (I): CB 38.133 38.133 38.134 -0.001 RESID 39 (I): H 10.079 10.079 8.703 1.376 RESID 40 (P): HA 4.600 4.600 4.725 -0.125 RESID 40 (P): C 174.997 174.997 176.737 -1.740 RESID 40 (P): CA 62.511 62.511 62.382 0.129 RESID 40 (P): CB 27.857 27.857 29.471 -1.614 RESID 41 (F): N 118.808 118.808 119.911 -1.103 RESID 41 (F): HA 3.737 3.737 4.171 -0.434 RESID 41 (F): C 175.891 175.891 176.915 -1.024 RESID 41 (F): CA 60.911 60.911 62.026 -1.115 RESID 41 (F): CB 38.412 38.412 37.541 0.871 RESID 41 (F): H 7.647 7.647 7.919 -0.272 RESID 42 (K): N 123.543 123.543 119.272 4.271 RESID 42 (K): HA 4.763 4.763 4.225 0.538 RESID 42 (K): C 181.828 181.828 178.707 3.121 RESID 42 (K): CA 58.959 58.959 57.801 1.158 RESID 42 (K): CB 31.599 31.599 31.273 0.326 RESID 42 (K): H 7.387 7.387 7.331 0.056 RESID 43 (Q): N 123.171 123.171 118.355 4.816 RESID 43 (Q): HA 3.896 3.896 4.009 -0.113 RESID 43 (Q): C 178.167 178.167 177.922 0.245 RESID 43 (Q): CA 59.066 59.066 58.541 0.525 RESID 43 (Q): CB 27.702 27.702 28.118 -0.416 RESID 43 (Q): H 8.567 8.567 7.894 0.673 RESID 44 (L): N 116.472 116.472 118.530 -2.058 RESID 44 (L): HA 4.255 4.255 4.160 0.095 RESID 44 (L): C 176.103 176.103 178.131 -2.028 RESID 44 (L): CA 55.308 55.308 56.156 -0.848 RESID 44 (L): CB 41.374 41.374 42.825 -1.451 RESID 44 (L): H 7.544 7.544 8.226 -0.682 RESID 45 (G): N 104.932 104.932 103.598 1.334 RESID 45 (G): C 173.844 173.844 174.400 -0.556 RESID 45 (G): CA 44.826 44.826 44.392 0.434 RESID 45 (G): H 7.741 7.741 7.892 -0.151 RESID 46 (Y): N 119.946 119.946 121.043 -1.097 RESID 46 (Y): HA 4.839 4.839 4.861 -0.022 RESID 46 (Y): C 174.575 174.575 174.955 -0.380 RESID 46 (Y): CA 56.349 56.349 56.027 0.322 RESID 46 (Y): CB 41.464 41.464 38.418 3.046 RESID 46 (Y): H 8.332 8.332 7.991 0.341 RESID 47 (P): HA 4.556 4.556 4.469 0.087 RESID 47 (P): C 177.125 177.125 176.760 0.365 RESID 47 (P): CA 64.115 64.115 64.713 -0.598 RESID 47 (P): CB 32.152 32.152 31.884 0.268 RESID 48 (T): N 105.643 105.643 108.048 -2.405 RESID 48 (T): HA 4.129 4.129 4.386 -0.257 RESID 48 (T): C 173.270 173.270 174.935 -1.665 RESID 48 (T): CA 58.738 58.738 59.758 -1.020 RESID 48 (T): CB 73.254 73.254 71.906 1.348 RESID 48 (T): H 6.939 6.939 7.628 -0.689 RESID 49 (L): N 121.743 121.743 122.234 -0.491 RESID 49 (L): HA 3.325 3.325 3.884 -0.559 RESID 49 (L): C 178.195 178.195 178.673 -0.478 RESID 49 (L): CA 57.551 57.551 57.920 -0.369 RESID 49 (L): CB 40.517 40.517 40.921 -0.404 RESID 49 (L): H 7.849 7.849 8.337 -0.488 RESID 50 (E): N 118.706 118.706 119.126 -0.420 RESID 50 (E): HA 3.411 3.411 3.885 -0.474 RESID 50 (E): C 176.853 176.853 178.476 -1.623 RESID 50 (E): CA 60.720 60.720 59.447 1.272 RESID 50 (E): CB 28.696 28.696 28.744 -0.048 RESID 50 (E): H 8.981 8.981 8.758 0.223 RESID 51 (A): N 119.673 119.673 122.669 -2.996 RESID 51 (A): HA 3.885 3.885 4.027 -0.142 RESID 51 (A): C 180.232 180.232 179.439 0.793 RESID 51 (A): CA 55.127 55.127 55.038 0.089 RESID 51 (A): CB 18.345 18.345 18.483 -0.138 RESID 51 (A): H 8.001 8.001 7.708 0.293 RESID 52 (Y): N 117.474 117.474 120.393 -2.919 RESID 52 (Y): HA 2.898 2.898 3.288 -0.390 RESID 52 (Y): C 178.563 178.563 177.551 1.012 RESID 52 (Y): CA 59.876 59.876 61.191 -1.315 RESID 52 (Y): CB 37.365 37.365 38.224 -0.858 RESID 52 (Y): H 7.218 7.218 8.097 -0.879 RESID 53 (L): N 121.106 121.106 118.213 2.893 RESID 53 (L): HA 3.221 3.221 3.613 -0.392 RESID 53 (L): C 179.706 179.706 179.247 0.459 RESID 53 (L): CA 57.334 57.334 57.502 -0.168 RESID 53 (L): CB 40.788 40.788 41.574 -0.786 RESID 53 (L): H 8.440 8.440 8.192 0.248 RESID 54 (R): N 116.303 116.303 120.001 -3.698 RESID 54 (R): HA 3.722 3.722 4.003 -0.281 RESID 54 (R): C 176.071 176.071 177.775 -1.704 RESID 54 (R): CA 58.463 58.463 58.654 -0.191 RESID 54 (R): CB 29.735 29.735 29.914 -0.179 RESID 54 (R): H 7.998 7.998 8.603 -0.605 RESID 55 (S): N 115.365 115.365 112.940 2.425 RESID 55 (S): HA 4.357 4.357 4.372 -0.015 RESID 55 (S): C 173.970 173.970 173.960 0.010 RESID 55 (S): CA 59.762 59.762 59.998 -0.236 RESID 55 (S): CB 63.886 63.886 63.412 0.474 RESID 55 (S): H 7.491 7.491 7.548 -0.057 RESID 56 (V): N 113.059 113.059 120.326 -7.267 RESID 56 (V): HA 5.090 5.090 4.507 0.583 RESID 56 (V): C 174.276 174.276 173.787 0.489 RESID 56 (V): CA 58.444 58.444 58.694 -0.250 RESID 56 (V): CB 31.559 31.559 32.869 -1.310 RESID 56 (V): H 6.729 6.729 7.067 -0.338 RESID 57 (P): HA 4.902 4.902 4.702 0.200 RESID 57 (P): C 177.563 177.563 177.222 0.341 RESID 57 (P): CA 64.541 64.541 64.540 0.001 RESID 57 (P): CB 31.768 31.768 31.779 -0.011 RESID 58 (A): N 120.004 120.004 119.642 0.362 RESID 58 (A): HA 4.327 4.327 4.253 0.074 RESID 58 (A): C 177.191 177.191 177.668 -0.477 RESID 58 (A): CA 52.795 52.795 53.585 -0.790 RESID 58 (A): CB 18.427 18.427 19.222 -0.795 RESID 58 (A): H 8.397 8.397 8.161 0.236 RESID 59 (V): N 116.635 116.635 113.726 2.909 RESID 59 (V): HA 4.032 4.032 4.312 -0.280 RESID 59 (V): C 174.238 174.238 174.699 -0.461 RESID 59 (V): CA 63.741 63.741 63.198 0.543 RESID 59 (V): CB 34.115 34.115 34.909 -0.794 RESID 59 (V): H 8.080 8.080 7.640 0.440 RESID 60 (V): N 117.153 117.153 118.646 -1.493 RESID 60 (V): HA 4.911 4.911 4.622 0.289 RESID 60 (V): C 172.258 172.258 173.620 -1.362 RESID 60 (V): CA 59.006 59.006 60.931 -1.925 RESID 60 (V): CB 35.461 35.461 36.592 -1.131 RESID 60 (V): H 7.791 7.791 8.133 -0.342 RESID 61 (R): N 129.658 129.658 121.636 8.022 RESID 61 (R): HA 4.727 4.727 4.701 0.026 RESID 61 (R): C 174.437 174.437 173.596 0.841 RESID 61 (R): CA 54.117 54.117 55.519 -1.401 RESID 61 (R): CB 32.754 32.754 34.197 -1.443 RESID 61 (R): H 9.208 9.208 8.992 0.216 RESID 62 (I): N 125.775 125.775 117.780 7.995 RESID 62 (I): HA 4.917 4.917 5.351 -0.434 RESID 62 (I): C 175.842 175.842 174.625 1.217 RESID 62 (I): CA 59.545 59.545 59.781 -0.236 RESID 62 (I): CB 39.645 39.645 42.362 -2.717 RESID 62 (I): H 8.736 8.736 8.309 0.427 RESID 63 (E): N 127.114 127.114 122.926 4.188 RESID 63 (E): HA 4.677 4.677 4.742 -0.065 RESID 63 (E): C 174.409 174.409 175.264 -0.855 RESID 63 (E): CA 54.791 54.791 54.858 -0.067 RESID 63 (E): CB 33.078 33.078 31.829 1.249 RESID 63 (E): H 9.197 9.197 9.105 0.092 RESID 64 (A): N 127.913 127.913 129.742 -1.829 RESID 64 (A): HA 5.026 5.026 4.640 0.386 RESID 64 (A): C 177.717 177.717 177.188 0.529 RESID 64 (A): CA 51.070 51.070 51.681 -0.611 RESID 64 (A): CB 19.550 19.550 19.180 0.370 RESID 64 (A): H 8.779 8.779 8.606 0.173 RESID 65 (S): N 119.364 119.364 119.777 -0.413 RESID 65 (S): HA 4.665 4.665 4.449 0.216 RESID 65 (S): C 176.518 176.518 176.641 -0.123 RESID 65 (S): CA 57.096 57.096 56.972 0.124 RESID 65 (S): CB 65.234 65.234 64.309 0.925 RESID 65 (S): H 8.951 8.951 8.472 0.479 RESID 66 (R): N 123.143 123.143 127.176 -4.033 RESID 66 (R): HA 4.153 4.153 4.182 -0.029 RESID 66 (R): C 177.356 177.356 176.527 0.829 RESID 66 (R): CA 58.973 58.973 58.294 0.679 RESID 66 (R): CB 29.659 29.659 28.927 0.733 RESID 66 (R): H 9.075 9.075 8.958 0.117 RESID 67 (S): N 112.081 112.081 114.747 -2.666 RESID 67 (S): HA 4.416 4.416 4.404 0.012 RESID 67 (S): C 175.146 175.146 175.344 -0.198 RESID 67 (S): CA 58.413 58.413 58.511 -0.098 RESID 67 (S): CB 63.477 63.477 63.811 -0.334 RESID 67 (S): H 8.083 8.083 7.737 0.346 RESID 68 (G): N 110.519 110.519 108.709 1.810 RESID 68 (G): C 174.116 174.116 174.178 -0.062 RESID 68 (G): CA 45.114 45.114 45.088 0.026 RESID 68 (G): H 7.974 7.974 7.920 0.054 RESID 69 (E): N 120.663 120.663 121.325 -0.662 RESID 69 (E): HA 4.289 4.289 4.504 -0.215 RESID 69 (E): C 175.352 175.352 175.506 -0.154 RESID 69 (E): CA 56.082 56.082 55.441 0.641 RESID 69 (E): CB 30.517 30.517 30.831 -0.314 RESID 69 (E): H 7.630 7.630 8.162 -0.532 RESID 70 (I): N 125.775 125.775 120.918 4.857 RESID 70 (I): HA 4.367 4.367 4.864 -0.497 RESID 70 (I): C 174.613 174.613 173.741 0.872 RESID 70 (I): CA 60.876 60.876 59.391 1.485 RESID 70 (I): CB 37.465 37.465 41.565 -4.100 RESID 70 (I): H 8.753 8.753 8.245 0.508 RESID 71 (V): N 128.300 128.300 127.844 0.456 RESID 71 (V): HA 4.153 4.153 4.437 -0.284 RESID 71 (V): C 173.544 173.544 174.712 -1.168 RESID 71 (V): CA 61.736 61.736 59.961 1.775 RESID 71 (V): CB 33.763 33.763 33.126 0.637 RESID 71 (V): H 8.724 8.724 8.793 -0.069 RESID 72 (C): N 122.823 122.823 125.121 -2.298 RESID 72 (C): HA 4.948 4.948 4.982 -0.034 RESID 72 (C): C 173.200 173.200 173.762 -0.562 RESID 72 (C): CA 57.176 57.176 57.706 -0.530 RESID 72 (C): CB 29.712 29.712 30.042 -0.330 RESID 72 (C): H 8.200 8.200 8.720 -0.520 RESID 73 (Y): N 119.584 119.584 119.375 0.209 RESID 73 (Y): HA 5.013 5.013 4.776 0.237 RESID 73 (Y): C 175.779 175.779 174.877 0.902 RESID 73 (Y): CA 56.289 56.289 57.059 -0.770 RESID 73 (Y): CB 42.505 42.505 43.117 -0.612 RESID 73 (Y): H 9.265 9.265 9.282 -0.017 RESID 74 (A): N 122.844 122.844 121.926 0.918 RESID 74 (A): HA 4.423 4.423 4.670 -0.247 RESID 74 (A): C 177.907 177.907 175.602 2.305 RESID 74 (A): CA 52.151 52.151 51.108 1.043 RESID 74 (A): CB 18.915 18.915 21.090 -2.175 RESID 74 (A): H 9.145 9.145 8.942 0.203 RESID 75 (V): N 123.434 123.434 117.130 6.304 RESID 75 (V): HA 3.826 3.826 4.297 -0.471 RESID 75 (V): C 174.995 174.995 174.815 0.180 RESID 75 (V): CA 63.379 63.379 62.410 0.969 RESID 75 (V): CB 32.715 32.715 34.677 -1.962 RESID 75 (V): H 7.894 7.894 8.508 -0.614 N HA C CA CB H RESID 3 (E): 0.472 0.213 -1.068 -1.981 -0.850 -0.374 RESID 4 (A): 0.642 -0.246 1.032 0.597 0.590 0.353 RESID 5 (D): -2.217 -0.030 -0.215 -0.228 -0.359 -0.210 RESID 6 (L): 1.356 0.131 0.147 -0.388 -0.486 -0.630 RESID 7 (V): 3.800 0.194 0.690 -1.058 0.444 0.016 RESID 8 (S): -5.533 -0.286 -0.417 -0.218 -1.555 -0.384 RESID 9 (K): -0.226 0.050 1.252 0.309 0.528 -0.571 RESID 10 (M): 0.928 0.243 -0.294 -0.878 -0.351 0.041 RESID 11 (L): -0.128 0.083 0.352 -0.919 0.408 0.512 RESID 12 (R): -1.160 -0.028 -0.446 1.238 0.181 -0.206 RESID 13 (A): -1.691 0.120 1.451 0.321 -0.651 -0.518 RESID 14 (V): 0.121 0.577 0.615 -1.259 0.590 0.296 RESID 15 (L): 1.789 0.038 0.984 0.816 0.386 0.349 RESID 16 (Q): 0.672 -0.114 -1.342 0.597 -0.253 0.501 RESID 17 (S): -4.170 0.047 -2.560 -1.631 -0.152 -0.466 RESID 18 (H): 1.157 -0.023 -0.249 1.785 0.994 -0.356 RESID 19 (K): 2.302 -0.034 -0.400 0.824 0.334 1.031 RESID 20 (N): -1.195 0.357 -1.029 -0.546 -0.514 0.595 RESID 21 (G): -1.101 ----- -0.256 0.291 ----- -0.149 RESID 22 (I): 1.995 -0.378 0.499 0.224 1.147 0.572 RESID 23 (V): 2.074 0.221 0.025 0.063 -0.221 0.139 RESID 24 (L): 3.569 -0.329 -1.054 1.655 0.345 0.238 RESID 25 (P): ----- 0.085 -1.676 0.348 0.327 ----- RESID 26 (R): -4.223 0.410 -1.065 -3.463 1.099 0.074 RESID 27 (L): 1.683 -0.151 -0.692 0.812 0.898 -0.723 RESID 28 (Q): -0.739 0.678 -0.148 0.970 -0.769 1.329 RESID 29 (G): -3.365 ----- 1.079 -0.159 ----- 0.163 RESID 30 (E): -1.231 0.046 0.407 0.643 -0.260 -0.379 RESID 31 (Y): 0.731 0.022 1.155 0.771 0.942 0.391 RESID 32 (R): 3.979 0.354 1.159 0.244 0.402 0.732 RESID 33 (S): 0.351 -0.058 -0.617 0.865 -0.214 0.176 RESID 34 (L): -3.610 0.156 0.237 -0.090 0.764 -0.359 RESID 35 (T): -2.914 0.098 0.531 0.062 2.387 0.303 RESID 36 (G): 2.699 ----- -0.778 0.222 ----- 1.065 RESID 37 (D): 2.142 0.015 0.060 -0.029 1.443 0.882 RESID 38 (W): -4.206 0.096 -0.043 -0.987 0.866 -0.236 RESID 39 (I): 0.629 -0.127 1.152 -0.531 -0.001 1.376 RESID 40 (P): ----- -0.125 -1.740 0.129 -1.614 ----- RESID 41 (F): -1.103 -0.434 -1.024 -1.115 0.871 -0.272 RESID 42 (K): 4.271 0.538 3.121 1.158 0.326 0.056 RESID 43 (Q): 4.816 -0.113 0.245 0.525 -0.416 0.673 RESID 44 (L): -2.058 0.095 -2.028 -0.848 -1.451 -0.682 RESID 45 (G): 1.334 ----- -0.556 0.434 ----- -0.151 RESID 46 (Y): -1.097 -0.022 -0.380 0.322 3.046 0.341 RESID 47 (P): ----- 0.087 0.365 -0.598 0.268 ----- RESID 48 (T): -2.405 -0.257 -1.665 -1.020 1.348 -0.689 RESID 49 (L): -0.491 -0.559 -0.478 -0.369 -0.404 -0.488 RESID 50 (E): -0.420 -0.474 -1.623 1.272 -0.048 0.223 RESID 51 (A): -2.996 -0.142 0.793 0.089 -0.138 0.293 RESID 52 (Y): -2.919 -0.390 1.012 -1.315 -0.858 -0.879 RESID 53 (L): 2.893 -0.392 0.459 -0.168 -0.786 0.248 RESID 54 (R): -3.698 -0.281 -1.704 -0.191 -0.179 -0.605 RESID 55 (S): 2.425 -0.015 0.010 -0.236 0.474 -0.057 RESID 56 (V): -7.267 0.583 0.489 -0.250 -1.310 -0.338 RESID 57 (P): ----- 0.200 0.341 0.001 -0.011 ----- RESID 58 (A): 0.362 0.074 -0.477 -0.790 -0.795 0.236 RESID 59 (V): 2.909 -0.280 -0.461 0.543 -0.794 0.440 RESID 60 (V): -1.493 0.289 -1.362 -1.925 -1.131 -0.342 RESID 61 (R): 8.022 0.026 0.841 -1.401 -1.443 0.216 RESID 62 (I): 7.995 -0.434 1.217 -0.236 -2.717 0.427 RESID 63 (E): 4.188 -0.065 -0.855 -0.067 1.249 0.092 RESID 64 (A): -1.829 0.386 0.529 -0.611 0.370 0.173 RESID 65 (S): -0.413 0.216 -0.123 0.124 0.925 0.479 RESID 66 (R): -4.033 -0.029 0.829 0.679 0.733 0.117 RESID 67 (S): -2.666 0.012 -0.198 -0.098 -0.334 0.346 RESID 68 (G): 1.810 ----- -0.062 0.026 ----- 0.054 RESID 69 (E): -0.662 -0.215 -0.154 0.641 -0.314 -0.532 RESID 70 (I): 4.857 -0.497 0.872 1.485 -4.100 0.508 RESID 71 (V): 0.456 -0.284 -1.168 1.775 0.637 -0.069 RESID 72 (C): -2.298 -0.034 -0.562 -0.530 -0.330 -0.520 RESID 73 (Y): 0.209 0.237 0.902 -0.770 -0.612 -0.017 RESID 74 (A): 0.918 -0.247 2.305 1.043 -2.175 0.203 RESID 75 (V): 6.304 -0.471 0.180 0.969 -1.962 -0.614 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 70 Average Difference: -0.206 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 79 Average Difference: -0.031 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 74 Average Difference: 0.052 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 74 Average Difference: 0.010 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 69 Average Difference: 0.083 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 70 Average Difference: -0.065 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.488 2.419 RESID 2 (L): HA 4.299 4.299 4.487 -0.188 RESID 2 (L): C 177.892 177.892 178.184 -0.292 RESID 2 (L): CA 55.749 55.749 54.581 1.168 RESID 2 (L): CB 42.001 42.001 42.352 -0.351 RESID 2 (L): H 8.636 8.636 8.538 0.098 RESID 3 (E): N 122.649 122.649 123.218 -0.569 RESID 3 (E): HA 4.172 4.172 3.978 0.194 RESID 3 (E): C 177.481 177.481 178.431 -0.950 RESID 3 (E): CA 58.106 58.106 59.998 -1.892 RESID 3 (E): CB 28.874 28.874 29.959 -1.085 RESID 3 (E): H 8.594 8.594 9.061 -0.467 RESID 4 (A): N 121.929 121.929 121.413 0.516 RESID 4 (A): HA 3.944 3.944 4.205 -0.261 RESID 4 (A): C 180.419 180.419 179.419 1.000 RESID 4 (A): CA 55.686 55.686 55.115 0.571 RESID 4 (A): CB 18.587 18.587 18.038 0.549 RESID 4 (A): H 8.744 8.744 8.349 0.395 RESID 5 (D): N 117.514 117.514 119.621 -2.107 RESID 5 (D): HA 4.482 4.482 4.537 -0.055 RESID 5 (D): C 178.010 178.010 178.220 -0.210 RESID 5 (D): CA 56.603 56.603 56.692 -0.089 RESID 5 (D): CB 40.353 40.353 40.734 -0.381 RESID 5 (D): H 8.071 8.071 8.269 -0.198 RESID 6 (L): N 122.640 122.640 121.742 0.898 RESID 6 (L): HA 4.165 4.165 4.087 0.078 RESID 6 (L): C 178.699 178.699 178.772 -0.073 RESID 6 (L): CA 57.986 57.986 58.000 -0.014 RESID 6 (L): CB 41.675 41.675 42.253 -0.578 RESID 6 (L): H 7.713 7.713 8.426 -0.713 RESID 7 (V): N 119.303 119.303 114.882 4.421 RESID 7 (V): HA 4.025 4.025 3.709 0.316 RESID 7 (V): C 178.570 178.570 177.952 0.618 RESID 7 (V): CA 65.683 65.683 66.849 -1.166 RESID 7 (V): CB 31.841 31.841 31.439 0.402 RESID 7 (V): H 8.115 8.115 8.230 -0.115 RESID 8 (S): N 113.146 113.146 118.508 -5.362 RESID 8 (S): HA 4.042 4.042 4.323 -0.281 RESID 8 (S): C 176.364 176.364 176.857 -0.493 RESID 8 (S): CA 62.600 62.600 61.876 0.724 RESID 8 (S): CB 61.596 61.596 63.292 -1.696 RESID 8 (S): H 7.796 7.796 8.269 -0.473 RESID 9 (K): N 121.690 121.690 121.985 -0.295 RESID 9 (K): HA 4.044 4.044 4.023 0.021 RESID 9 (K): C 180.048 180.048 178.869 1.179 RESID 9 (K): CA 60.002 60.002 59.681 0.321 RESID 9 (K): CB 32.839 32.839 32.457 0.382 RESID 9 (K): H 7.754 7.754 8.406 -0.652 RESID 10 (M): N 119.794 119.794 119.009 0.785 RESID 10 (M): HA 4.420 4.420 4.127 0.293 RESID 10 (M): C 178.151 178.151 178.341 -0.190 RESID 10 (M): CA 57.095 57.095 59.127 -2.032 RESID 10 (M): CB 31.599 31.599 32.685 -1.086 RESID 10 (M): H 8.451 8.451 8.315 0.136 RESID 11 (L): N 122.035 122.035 122.117 -0.082 RESID 11 (L): HA 4.207 4.207 4.126 0.081 RESID 11 (L): C 178.526 178.526 177.970 0.556 RESID 11 (L): CA 58.178 58.178 59.191 -1.014 RESID 11 (L): CB 42.148 42.148 41.813 0.335 RESID 11 (L): H 9.301 9.301 8.775 0.526 RESID 12 (R): N 118.150 118.150 119.323 -1.173 RESID 12 (R): HA 3.839 3.839 3.876 -0.037 RESID 12 (R): C 177.951 177.951 178.395 -0.444 RESID 12 (R): CA 60.500 60.500 59.267 1.233 RESID 12 (R): CB 29.966 29.966 29.793 0.173 RESID 12 (R): H 8.248 8.248 8.478 -0.230 RESID 13 (A): N 120.291 120.291 121.895 -1.604 RESID 13 (A): HA 4.150 4.150 4.039 0.111 RESID 13 (A): C 181.072 181.072 179.606 1.466 RESID 13 (A): CA 55.371 55.371 55.056 0.315 RESID 13 (A): CB 17.845 17.845 18.438 -0.593 RESID 13 (A): H 7.587 7.587 8.206 -0.619 RESID 14 (V): N 119.183 119.183 119.517 -0.334 RESID 14 (V): HA 3.858 3.858 3.368 0.490 RESID 14 (V): C 178.531 178.531 177.934 0.597 RESID 14 (V): CA 65.552 65.552 67.430 -1.878 RESID 14 (V): CB 32.190 32.190 31.501 0.689 RESID 14 (V): H 8.324 8.324 8.089 0.235 RESID 15 (L): N 120.498 120.498 118.971 1.527 RESID 15 (L): HA 3.985 3.985 3.932 0.053 RESID 15 (L): C 179.935 179.935 179.108 0.827 RESID 15 (L): CA 58.474 58.474 57.683 0.791 RESID 15 (L): CB 41.885 41.885 41.321 0.564 RESID 15 (L): H 8.388 8.388 8.005 0.383 RESID 16 (Q): N 117.835 117.835 117.056 0.779 RESID 16 (Q): HA 3.981 3.981 4.084 -0.103 RESID 16 (Q): C 177.304 177.304 179.274 -1.970 RESID 16 (Q): CA 58.668 58.668 58.415 0.253 RESID 16 (Q): CB 28.274 28.274 28.307 -0.033 RESID 16 (Q): H 8.689 8.689 8.328 0.361 RESID 17 (S): N 111.043 111.043 116.539 -5.496 RESID 17 (S): HA 4.386 4.386 4.366 0.020 RESID 17 (S): C 173.630 173.630 176.512 -2.882 RESID 17 (S): CA 59.252 59.252 61.595 -2.343 RESID 17 (S): CB 63.600 63.600 63.601 -0.001 RESID 17 (S): H 7.461 7.461 8.116 -0.655 RESID 18 (H): N 121.324 121.324 120.389 0.935 RESID 18 (H): HA 4.824 4.824 4.853 -0.029 RESID 18 (H): C 174.835 174.835 175.243 -0.408 RESID 18 (H): CA 54.386 54.386 53.028 1.358 RESID 18 (H): CB 28.657 28.657 27.613 1.044 RESID 18 (H): H 7.692 7.692 8.076 -0.384 RESID 19 (K): N 123.925 123.925 121.062 2.863 RESID 19 (K): HA 4.161 4.161 4.169 -0.008 RESID 19 (K): C 177.562 177.562 177.549 0.013 RESID 19 (K): CA 59.316 59.316 58.193 1.123 RESID 19 (K): CB 32.202 32.202 31.868 0.334 RESID 19 (K): H 8.809 8.809 7.631 1.178 RESID 20 (N): N 115.473 115.473 116.778 -1.305 RESID 20 (N): HA 5.073 5.073 4.661 0.412 RESID 20 (N): C 174.783 174.783 175.596 -0.813 RESID 20 (N): CA 52.835 52.835 53.763 -0.928 RESID 20 (N): CB 38.540 38.540 39.047 -0.507 RESID 20 (N): H 8.784 8.784 8.280 0.504 RESID 21 (G): N 107.402 107.402 107.323 0.079 RESID 21 (G): C 172.572 172.572 172.987 -0.415 RESID 21 (G): CA 44.739 44.739 44.376 0.363 RESID 21 (G): H 7.743 7.743 7.861 -0.118 RESID 22 (I): N 117.796 117.796 115.918 1.878 RESID 22 (I): HA 4.272 4.272 4.655 -0.383 RESID 22 (I): C 175.452 175.452 175.004 0.448 RESID 22 (I): CA 59.468 59.468 59.210 0.258 RESID 22 (I): CB 41.833 41.833 40.634 1.199 RESID 22 (I): H 8.509 8.509 8.022 0.487 RESID 23 (V): N 124.597 124.597 122.164 2.433 RESID 23 (V): HA 4.585 4.585 4.487 0.098 RESID 23 (V): C 177.566 177.566 177.679 -0.113 RESID 23 (V): CA 62.227 62.227 62.158 0.069 RESID 23 (V): CB 31.945 31.945 31.945 0.000 RESID 23 (V): H 8.524 8.524 8.395 0.129 RESID 24 (L): N 124.858 124.858 122.187 2.671 RESID 24 (L): HA 4.011 4.011 4.384 -0.373 RESID 24 (L): C 175.569 175.569 176.571 -1.002 RESID 24 (L): CA 60.394 60.394 59.038 1.356 RESID 24 (L): CB 39.402 39.402 38.842 0.560 RESID 24 (L): H 8.816 8.816 8.260 0.556 RESID 25 (P): HA 4.401 4.401 4.260 0.141 RESID 25 (P): C 177.600 177.600 179.236 -1.636 RESID 25 (P): CA 65.549 65.549 65.824 -0.275 RESID 25 (P): CB 31.458 31.458 30.856 0.602 RESID 26 (R): N 115.136 115.136 119.183 -4.047 RESID 26 (R): HA 4.511 4.511 4.125 0.386 RESID 26 (R): C 177.152 177.152 178.194 -1.042 RESID 26 (R): CA 55.853 55.853 59.230 -3.377 RESID 26 (R): CB 30.981 30.981 30.009 0.972 RESID 26 (R): H 7.869 7.869 7.780 0.089 RESID 27 (L): N 122.984 122.984 122.012 0.972 RESID 27 (L): HA 3.842 3.842 3.967 -0.125 RESID 27 (L): C 177.872 177.872 178.458 -0.586 RESID 27 (L): CA 59.458 59.458 58.627 0.831 RESID 27 (L): CB 42.326 42.326 41.316 1.010 RESID 27 (L): H 7.870 7.870 8.650 -0.780 RESID 28 (Q): N 117.382 117.382 117.690 -0.308 RESID 28 (Q): HA 4.689 4.689 4.020 0.669 RESID 28 (Q): C 178.888 178.888 179.098 -0.210 RESID 28 (Q): CA 60.243 60.243 59.720 0.523 RESID 28 (Q): CB 27.811 27.811 28.393 -0.582 RESID 28 (Q): H 9.217 9.217 8.071 1.146 RESID 29 (G): N 105.066 105.066 107.740 -2.674 RESID 29 (G): C 177.579 177.579 176.561 1.018 RESID 29 (G): CA 47.254 47.254 47.297 -0.043 RESID 29 (G): H 8.680 8.680 8.319 0.361 RESID 30 (E): N 121.593 121.593 123.062 -1.469 RESID 30 (E): HA 4.274 4.274 4.209 0.065 RESID 30 (E): C 179.316 179.316 178.897 0.419 RESID 30 (E): CA 59.068 59.068 58.457 0.611 RESID 30 (E): CB 29.077 29.077 29.368 -0.291 RESID 30 (E): H 8.063 8.063 8.254 -0.191 RESID 31 (Y): N 123.143 123.143 122.062 1.081 RESID 31 (Y): HA 4.083 4.083 4.053 0.030 RESID 31 (Y): C 178.379 178.379 177.197 1.182 RESID 31 (Y): CA 62.406 62.406 61.780 0.626 RESID 31 (Y): CB 39.405 39.405 38.419 0.986 RESID 31 (Y): H 9.063 9.063 8.868 0.195 RESID 32 (R): N 123.458 123.458 119.717 3.741 RESID 32 (R): HA 4.281 4.281 3.921 0.360 RESID 32 (R): C 180.186 180.186 178.957 1.229 RESID 32 (R): CA 58.908 58.908 59.106 -0.198 RESID 32 (R): CB 29.708 29.708 29.976 -0.268 RESID 32 (R): H 9.321 9.321 8.596 0.725 RESID 33 (S): N 116.071 116.071 115.793 0.278 RESID 33 (S): HA 4.048 4.048 4.072 -0.024 RESID 33 (S): C 175.063 175.063 175.723 -0.660 RESID 33 (S): CA 61.856 61.856 61.050 0.806 RESID 33 (S): CB 62.779 62.779 63.011 -0.232 RESID 33 (S): H 8.078 8.078 7.973 0.105 RESID 34 (L): N 118.571 118.571 122.200 -3.629 RESID 34 (L): HA 4.342 4.342 4.196 0.146 RESID 34 (L): C 178.400 178.400 178.265 0.135 RESID 34 (L): CA 57.073 57.073 57.056 0.017 RESID 34 (L): CB 43.132 43.132 42.450 0.681 RESID 34 (L): H 7.167 7.167 7.501 -0.334 RESID 35 (T): N 106.425 106.425 108.472 -2.047 RESID 35 (T): HA 4.163 4.163 4.094 0.069 RESID 35 (T): C 176.259 176.259 175.899 0.360 RESID 35 (T): CA 62.637 62.637 62.453 0.184 RESID 35 (T): CB 71.659 71.659 69.653 2.005 RESID 35 (T): H 8.168 8.168 7.874 0.294 RESID 36 (G): N 112.162 112.162 111.400 0.762 RESID 36 (G): C 172.464 172.464 172.850 -0.386 RESID 36 (G): CA 45.225 45.225 45.136 0.089 RESID 36 (G): H 8.759 8.759 8.080 0.679 RESID 37 (D): N 121.106 121.106 118.190 2.916 RESID 37 (D): HA 4.733 4.733 4.703 0.030 RESID 37 (D): C 173.861 173.861 173.993 -0.132 RESID 37 (D): CA 52.159 52.159 51.768 0.391 RESID 37 (D): CB 44.573 44.573 43.597 0.976 RESID 37 (D): H 8.414 8.414 7.504 0.910 RESID 38 (W): N 115.206 115.206 119.365 -4.159 RESID 38 (W): HA 5.107 5.107 4.906 0.201 RESID 38 (W): C 177.125 177.125 177.765 -0.640 RESID 38 (W): CA 54.889 54.889 56.214 -1.325 RESID 38 (W): CB 31.592 31.592 30.793 0.799 RESID 38 (W): H 8.016 8.016 8.272 -0.256 RESID 39 (I): N 123.723 123.723 123.273 0.450 RESID 39 (I): HA 3.512 3.512 3.549 -0.037 RESID 39 (I): C 177.199 177.199 176.045 1.154 RESID 39 (I): CA 60.467 60.467 60.361 0.106 RESID 39 (I): CB 38.133 38.133 36.828 1.305 RESID 39 (I): H 10.079 10.079 9.259 0.820 RESID 40 (P): HA 4.600 4.600 4.711 -0.111 RESID 40 (P): C 174.997 174.997 176.861 -1.864 RESID 40 (P): CA 62.511 62.511 62.344 0.167 RESID 40 (P): CB 27.857 27.857 29.343 -1.486 RESID 41 (F): N 118.808 118.808 119.865 -1.057 RESID 41 (F): HA 3.737 3.737 4.219 -0.482 RESID 41 (F): C 175.891 175.891 176.953 -1.062 RESID 41 (F): CA 60.911 60.911 62.207 -1.296 RESID 41 (F): CB 38.412 38.412 37.531 0.881 RESID 41 (F): H 7.647 7.647 7.936 -0.289 RESID 42 (K): N 123.543 123.543 119.219 4.324 RESID 42 (K): HA 4.763 4.763 4.230 0.533 RESID 42 (K): C 181.828 181.828 178.747 3.081 RESID 42 (K): CA 58.959 58.959 57.740 1.219 RESID 42 (K): CB 31.599 31.599 31.246 0.353 RESID 42 (K): H 7.387 7.387 7.340 0.047 RESID 43 (Q): N 123.171 123.171 118.454 4.717 RESID 43 (Q): HA 3.896 3.896 4.014 -0.118 RESID 43 (Q): C 178.167 178.167 177.979 0.188 RESID 43 (Q): CA 59.066 59.066 58.583 0.483 RESID 43 (Q): CB 27.702 27.702 28.179 -0.477 RESID 43 (Q): H 8.567 8.567 7.899 0.668 RESID 44 (L): N 116.472 116.472 118.375 -1.903 RESID 44 (L): HA 4.255 4.255 4.206 0.049 RESID 44 (L): C 176.103 176.103 178.065 -1.962 RESID 44 (L): CA 55.308 55.308 55.959 -0.651 RESID 44 (L): CB 41.374 41.374 42.852 -1.478 RESID 44 (L): H 7.544 7.544 8.239 -0.695 RESID 45 (G): N 104.932 104.932 103.909 1.023 RESID 45 (G): C 173.844 173.844 174.398 -0.554 RESID 45 (G): CA 44.826 44.826 44.417 0.409 RESID 45 (G): H 7.741 7.741 7.897 -0.156 RESID 46 (Y): N 119.946 119.946 121.087 -1.141 RESID 46 (Y): HA 4.839 4.839 4.858 -0.019 RESID 46 (Y): C 174.575 174.575 174.971 -0.396 RESID 46 (Y): CA 56.349 56.349 56.119 0.230 RESID 46 (Y): CB 41.464 41.464 38.448 3.016 RESID 46 (Y): H 8.332 8.332 8.015 0.317 RESID 47 (P): HA 4.556 4.556 4.464 0.092 RESID 47 (P): C 177.125 177.125 176.695 0.430 RESID 47 (P): CA 64.115 64.115 64.853 -0.738 RESID 47 (P): CB 32.152 32.152 31.937 0.215 RESID 48 (T): N 105.643 105.643 108.142 -2.499 RESID 48 (T): HA 4.129 4.129 4.364 -0.235 RESID 48 (T): C 173.270 173.270 174.726 -1.456 RESID 48 (T): CA 58.738 58.738 59.984 -1.246 RESID 48 (T): CB 73.254 73.254 72.141 1.113 RESID 48 (T): H 6.939 6.939 7.670 -0.731 RESID 49 (L): N 121.743 121.743 122.925 -1.182 RESID 49 (L): HA 3.325 3.325 3.820 -0.495 RESID 49 (L): C 178.195 178.195 178.811 -0.616 RESID 49 (L): CA 57.551 57.551 57.845 -0.294 RESID 49 (L): CB 40.517 40.517 40.291 0.226 RESID 49 (L): H 7.849 7.849 8.111 -0.263 RESID 50 (E): N 118.706 118.706 118.824 -0.118 RESID 50 (E): HA 3.411 3.411 3.881 -0.470 RESID 50 (E): C 176.853 176.853 178.505 -1.652 RESID 50 (E): CA 60.720 60.720 59.389 1.331 RESID 50 (E): CB 28.696 28.696 28.736 -0.040 RESID 50 (E): H 8.981 8.981 8.736 0.245 RESID 51 (A): N 119.673 119.673 122.661 -2.988 RESID 51 (A): HA 3.885 3.885 4.026 -0.141 RESID 51 (A): C 180.232 180.232 179.401 0.831 RESID 51 (A): CA 55.127 55.127 55.027 0.100 RESID 51 (A): CB 18.345 18.345 18.474 -0.129 RESID 51 (A): H 8.001 8.001 7.672 0.329 RESID 52 (Y): N 117.474 117.474 120.321 -2.847 RESID 52 (Y): HA 2.898 2.898 3.280 -0.382 RESID 52 (Y): C 178.563 178.563 177.401 1.162 RESID 52 (Y): CA 59.876 59.876 61.236 -1.360 RESID 52 (Y): CB 37.365 37.365 38.224 -0.859 RESID 52 (Y): H 7.218 7.218 7.983 -0.765 RESID 53 (L): N 121.106 121.106 117.792 3.314 RESID 53 (L): HA 3.221 3.221 3.652 -0.431 RESID 53 (L): C 179.706 179.706 179.277 0.429 RESID 53 (L): CA 57.334 57.334 57.412 -0.078 RESID 53 (L): CB 40.788 40.788 41.609 -0.821 RESID 53 (L): H 8.440 8.440 8.007 0.433 RESID 54 (R): N 116.303 116.303 120.096 -3.793 RESID 54 (R): HA 3.722 3.722 4.006 -0.284 RESID 54 (R): C 176.071 176.071 177.804 -1.733 RESID 54 (R): CA 58.463 58.463 58.638 -0.175 RESID 54 (R): CB 29.735 29.735 29.922 -0.187 RESID 54 (R): H 7.998 7.998 8.605 -0.607 RESID 55 (S): N 115.365 115.365 112.749 2.616 RESID 55 (S): HA 4.357 4.357 4.365 -0.008 RESID 55 (S): C 173.970 173.970 174.143 -0.173 RESID 55 (S): CA 59.762 59.762 59.958 -0.196 RESID 55 (S): CB 63.886 63.886 63.472 0.414 RESID 55 (S): H 7.491 7.491 7.531 -0.040 RESID 56 (V): N 113.059 113.059 120.218 -7.159 RESID 56 (V): HA 5.090 5.090 4.484 0.606 RESID 56 (V): C 174.276 174.276 173.912 0.364 RESID 56 (V): CA 58.444 58.444 58.879 -0.435 RESID 56 (V): CB 31.559 31.559 32.926 -1.367 RESID 56 (V): H 6.729 6.729 7.012 -0.283 RESID 57 (P): HA 4.902 4.902 4.715 0.187 RESID 57 (P): C 177.563 177.563 177.180 0.383 RESID 57 (P): CA 64.541 64.541 64.604 -0.063 RESID 57 (P): CB 31.768 31.768 31.732 0.036 RESID 58 (A): N 120.004 120.004 119.664 0.340 RESID 58 (A): HA 4.327 4.327 4.251 0.076 RESID 58 (A): C 177.191 177.191 177.668 -0.477 RESID 58 (A): CA 52.795 52.795 53.624 -0.829 RESID 58 (A): CB 18.427 18.427 19.217 -0.790 RESID 58 (A): H 8.397 8.397 8.165 0.232 RESID 59 (V): N 116.635 116.635 113.657 2.978 RESID 59 (V): HA 4.032 4.032 4.311 -0.279 RESID 59 (V): C 174.238 174.238 174.715 -0.477 RESID 59 (V): CA 63.741 63.741 63.243 0.498 RESID 59 (V): CB 34.115 34.115 34.953 -0.838 RESID 59 (V): H 8.080 8.080 7.631 0.449 RESID 60 (V): N 117.153 117.153 118.703 -1.550 RESID 60 (V): HA 4.911 4.911 4.639 0.272 RESID 60 (V): C 172.258 172.258 173.653 -1.395 RESID 60 (V): CA 59.006 59.006 60.866 -1.860 RESID 60 (V): CB 35.461 35.461 36.547 -1.086 RESID 60 (V): H 7.791 7.791 8.185 -0.394 RESID 61 (R): N 129.658 129.658 121.683 7.975 RESID 61 (R): HA 4.727 4.727 4.701 0.026 RESID 61 (R): C 174.437 174.437 173.621 0.816 RESID 61 (R): CA 54.117 54.117 55.492 -1.375 RESID 61 (R): CB 32.754 32.754 34.202 -1.448 RESID 61 (R): H 9.208 9.208 8.977 0.231 RESID 62 (I): N 125.775 125.775 118.015 7.760 RESID 62 (I): HA 4.917 4.917 5.361 -0.444 RESID 62 (I): C 175.842 175.842 174.536 1.306 RESID 62 (I): CA 59.545 59.545 59.853 -0.308 RESID 62 (I): CB 39.645 39.645 42.421 -2.776 RESID 62 (I): H 8.736 8.736 8.304 0.432 RESID 63 (E): N 127.114 127.114 123.038 4.076 RESID 63 (E): HA 4.677 4.677 4.717 -0.040 RESID 63 (E): C 174.409 174.409 175.372 -0.963 RESID 63 (E): CA 54.791 54.791 55.280 -0.489 RESID 63 (E): CB 33.078 33.078 32.399 0.679 RESID 63 (E): H 9.197 9.197 9.076 0.121 RESID 64 (A): N 127.913 127.913 129.766 -1.853 RESID 64 (A): HA 5.026 5.026 4.676 0.350 RESID 64 (A): C 177.717 177.717 177.153 0.564 RESID 64 (A): CA 51.070 51.070 51.822 -0.752 RESID 64 (A): CB 19.550 19.550 18.935 0.615 RESID 64 (A): H 8.779 8.779 8.641 0.138 RESID 65 (S): N 119.364 119.364 119.936 -0.572 RESID 65 (S): HA 4.665 4.665 4.445 0.220 RESID 65 (S): C 176.518 176.518 176.652 -0.134 RESID 65 (S): CA 57.096 57.096 56.995 0.101 RESID 65 (S): CB 65.234 65.234 64.430 0.805 RESID 65 (S): H 8.951 8.951 8.538 0.413 RESID 66 (R): N 123.143 123.143 126.756 -3.613 RESID 66 (R): HA 4.153 4.153 4.169 -0.016 RESID 66 (R): C 177.356 177.356 176.558 0.798 RESID 66 (R): CA 58.973 58.973 58.259 0.714 RESID 66 (R): CB 29.659 29.659 28.956 0.703 RESID 66 (R): H 9.075 9.075 8.942 0.133 RESID 67 (S): N 112.081 112.081 115.229 -3.148 RESID 67 (S): HA 4.416 4.416 4.378 0.038 RESID 67 (S): C 175.146 175.146 175.213 -0.067 RESID 67 (S): CA 58.413 58.413 58.415 -0.002 RESID 67 (S): CB 63.477 63.477 63.582 -0.105 RESID 67 (S): H 8.083 8.083 7.686 0.397 RESID 68 (G): N 110.519 110.519 109.350 1.169 RESID 68 (G): C 174.116 174.116 173.525 0.591 RESID 68 (G): CA 45.114 45.114 45.192 -0.078 RESID 68 (G): H 7.974 7.974 7.906 0.068 RESID 69 (E): N 120.663 120.663 119.085 1.578 RESID 69 (E): HA 4.289 4.289 4.699 -0.410 RESID 69 (E): C 175.352 175.352 174.330 1.022 RESID 69 (E): CA 56.082 56.082 54.417 1.665 RESID 69 (E): CB 30.517 30.517 32.904 -2.387 RESID 69 (E): H 7.630 7.630 7.562 0.068 RESID 70 (I): N 125.775 125.775 121.694 4.081 RESID 70 (I): HA 4.367 4.367 4.937 -0.570 RESID 70 (I): C 174.613 174.613 173.485 1.128 RESID 70 (I): CA 60.876 60.876 59.533 1.343 RESID 70 (I): CB 37.465 37.465 41.370 -3.905 RESID 70 (I): H 8.753 8.753 8.399 0.354 RESID 71 (V): N 128.300 128.300 127.754 0.546 RESID 71 (V): HA 4.153 4.153 4.388 -0.235 RESID 71 (V): C 173.544 173.544 174.650 -1.106 RESID 71 (V): CA 61.736 61.736 60.029 1.707 RESID 71 (V): CB 33.763 33.763 33.043 0.720 RESID 71 (V): H 8.724 8.724 8.698 0.026 RESID 72 (C): N 122.823 122.823 125.545 -2.722 RESID 72 (C): HA 4.948 4.948 4.922 0.026 RESID 72 (C): C 173.200 173.200 173.865 -0.665 RESID 72 (C): CA 57.176 57.176 57.984 -0.808 RESID 72 (C): CB 29.712 29.712 29.553 0.159 RESID 72 (C): H 8.200 8.200 8.735 -0.535 RESID 73 (Y): N 119.584 119.584 118.921 0.663 RESID 73 (Y): HA 5.013 5.013 4.768 0.245 RESID 73 (Y): C 175.779 175.779 174.881 0.898 RESID 73 (Y): CA 56.289 56.289 57.124 -0.835 RESID 73 (Y): CB 42.505 42.505 43.094 -0.590 RESID 73 (Y): H 9.265 9.265 9.265 -0.000 RESID 74 (A): N 122.844 122.844 121.873 0.971 RESID 74 (A): HA 4.423 4.423 4.612 -0.189 RESID 74 (A): C 177.907 177.907 175.772 2.135 RESID 74 (A): CA 52.151 52.151 51.271 0.880 RESID 74 (A): CB 18.915 18.915 20.971 -2.056 RESID 74 (A): H 9.145 9.145 8.967 0.178 RESID 75 (V): N 123.434 123.434 116.463 6.971 RESID 75 (V): HA 3.826 3.826 4.449 -0.623 RESID 75 (V): C 174.995 174.995 175.030 -0.035 RESID 75 (V): CA 63.379 63.379 62.201 1.178 RESID 75 (V): CB 32.715 32.715 35.082 -2.367 RESID 75 (V): H 7.894 7.894 8.739 -0.845 N HA C CA CB H RESID 3 (E): -0.569 0.194 -0.950 -1.892 -1.085 -0.467 RESID 4 (A): 0.516 -0.261 1.000 0.571 0.549 0.395 RESID 5 (D): -2.107 -0.055 -0.210 -0.089 -0.381 -0.198 RESID 6 (L): 0.898 0.078 -0.073 -0.014 -0.578 -0.713 RESID 7 (V): 4.421 0.316 0.618 -1.166 0.402 -0.115 RESID 8 (S): -5.362 -0.281 -0.493 0.724 -1.696 -0.473 RESID 9 (K): -0.295 0.021 1.179 0.321 0.382 -0.652 RESID 10 (M): 0.785 0.293 -0.190 -2.032 -1.086 0.136 RESID 11 (L): -0.082 0.081 0.556 -1.014 0.335 0.526 RESID 12 (R): -1.173 -0.037 -0.444 1.233 0.173 -0.230 RESID 13 (A): -1.604 0.111 1.466 0.315 -0.593 -0.619 RESID 14 (V): -0.334 0.490 0.597 -1.878 0.689 0.235 RESID 15 (L): 1.527 0.053 0.827 0.791 0.564 0.383 RESID 16 (Q): 0.779 -0.103 -1.970 0.253 -0.033 0.361 RESID 17 (S): -5.496 0.020 -2.882 -2.343 -0.001 -0.655 RESID 18 (H): 0.935 -0.029 -0.408 1.358 1.044 -0.384 RESID 19 (K): 2.863 -0.008 0.013 1.123 0.334 1.178 RESID 20 (N): -1.305 0.412 -0.813 -0.928 -0.507 0.504 RESID 21 (G): 0.079 ----- -0.415 0.363 ----- -0.118 RESID 22 (I): 1.878 -0.383 0.448 0.258 1.199 0.487 RESID 23 (V): 2.433 0.098 -0.113 0.069 0.000 0.129 RESID 24 (L): 2.671 -0.373 -1.002 1.356 0.560 0.556 RESID 25 (P): ----- 0.141 -1.636 -0.275 0.602 ----- RESID 26 (R): -4.047 0.386 -1.042 -3.377 0.972 0.089 RESID 27 (L): 0.972 -0.125 -0.586 0.831 1.010 -0.780 RESID 28 (Q): -0.308 0.669 -0.210 0.523 -0.582 1.146 RESID 29 (G): -2.674 ----- 1.018 -0.043 ----- 0.361 RESID 30 (E): -1.469 0.065 0.419 0.611 -0.291 -0.191 RESID 31 (Y): 1.081 0.030 1.182 0.626 0.986 0.195 RESID 32 (R): 3.741 0.360 1.229 -0.198 -0.268 0.725 RESID 33 (S): 0.278 -0.024 -0.660 0.806 -0.232 0.105 RESID 34 (L): -3.629 0.146 0.135 0.017 0.681 -0.334 RESID 35 (T): -2.047 0.069 0.360 0.184 2.005 0.294 RESID 36 (G): 0.762 ----- -0.386 0.089 ----- 0.679 RESID 37 (D): 2.916 0.030 -0.132 0.391 0.976 0.910 RESID 38 (W): -4.159 0.201 -0.640 -1.325 0.799 -0.256 RESID 39 (I): 0.450 -0.037 1.154 0.106 1.305 0.820 RESID 40 (P): ----- -0.111 -1.864 0.167 -1.486 ----- RESID 41 (F): -1.057 -0.482 -1.062 -1.296 0.881 -0.289 RESID 42 (K): 4.324 0.533 3.081 1.219 0.353 0.047 RESID 43 (Q): 4.717 -0.118 0.188 0.483 -0.477 0.668 RESID 44 (L): -1.903 0.049 -1.962 -0.651 -1.478 -0.695 RESID 45 (G): 1.023 ----- -0.554 0.409 ----- -0.156 RESID 46 (Y): -1.141 -0.019 -0.396 0.230 3.016 0.317 RESID 47 (P): ----- 0.092 0.430 -0.738 0.215 ----- RESID 48 (T): -2.499 -0.235 -1.456 -1.246 1.113 -0.731 RESID 49 (L): -1.182 -0.495 -0.616 -0.294 0.226 -0.263 RESID 50 (E): -0.118 -0.470 -1.652 1.331 -0.040 0.245 RESID 51 (A): -2.988 -0.141 0.831 0.100 -0.129 0.329 RESID 52 (Y): -2.847 -0.382 1.162 -1.360 -0.859 -0.765 RESID 53 (L): 3.314 -0.431 0.429 -0.078 -0.821 0.433 RESID 54 (R): -3.793 -0.284 -1.733 -0.175 -0.187 -0.607 RESID 55 (S): 2.616 -0.008 -0.173 -0.196 0.414 -0.040 RESID 56 (V): -7.159 0.606 0.364 -0.435 -1.367 -0.283 RESID 57 (P): ----- 0.187 0.383 -0.063 0.036 ----- RESID 58 (A): 0.340 0.076 -0.477 -0.829 -0.790 0.232 RESID 59 (V): 2.978 -0.279 -0.477 0.498 -0.838 0.449 RESID 60 (V): -1.550 0.272 -1.395 -1.860 -1.086 -0.394 RESID 61 (R): 7.975 0.026 0.816 -1.375 -1.448 0.231 RESID 62 (I): 7.760 -0.444 1.306 -0.308 -2.776 0.432 RESID 63 (E): 4.076 -0.040 -0.963 -0.489 0.679 0.121 RESID 64 (A): -1.853 0.350 0.564 -0.752 0.615 0.138 RESID 65 (S): -0.572 0.220 -0.134 0.101 0.805 0.413 RESID 66 (R): -3.613 -0.016 0.798 0.714 0.703 0.133 RESID 67 (S): -3.148 0.038 -0.067 -0.002 -0.105 0.397 RESID 68 (G): 1.169 ----- 0.591 -0.078 ----- 0.068 RESID 69 (E): 1.578 -0.410 1.022 1.665 -2.387 0.068 RESID 70 (I): 4.081 -0.570 1.128 1.343 -3.905 0.354 RESID 71 (V): 0.546 -0.235 -1.106 1.707 0.720 0.026 RESID 72 (C): -2.722 0.026 -0.665 -0.808 0.159 -0.535 RESID 73 (Y): 0.663 0.245 0.898 -0.835 -0.590 -0.000 RESID 74 (A): 0.971 -0.189 2.135 0.880 -2.056 0.178 RESID 75 (V): 6.971 -0.623 -0.035 1.178 -2.367 -0.845 DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 70 Average Difference: -0.181 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 79 Average Difference: -0.031 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 74 Average Difference: 0.054 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 74 Average Difference: 0.059 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 69 Average Difference: 0.107 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 70 Average Difference: -0.054 +/- 0.474 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.907 124.907 122.482 2.425 RESID 2 (L): HA 4.299 4.299 4.324 -0.025 RESID 2 (L): C 177.892 177.892 177.915 -0.023 RESID 2 (L): CA 55.749 55.749 54.958 0.791 RESID 2 (L): CB 42.001 42.001 42.809 -0.808 RESID 2 (L): H 8.636 8.636 8.445 0.191 RESID 3 (E): N 122.649 122.649 123.002 -0.353 RESID 3 (E): HA 4.172 4.172 3.859 0.313 RESID 3 (E): C 177.481 177.481 178.434 -0.953 RESID 3 (E): CA 58.106 58.106 60.128 -2.022 RESID 3 (E): CB 28.874 28.874 29.824 -0.950 RESID 3 (E): H 8.594 8.594 8.960 -0.366 RESID 4 (A): N 121.929 121.929 120.252 1.677 RESID 4 (A): HA 3.944 3.944 4.176 -0.232 RESID 4 (A): C 180.419 180.419 179.507 0.912 RESID 4 (A): CA 55.686 55.686 55.191 0.494 RESID 4 (A): CB 18.587 18.587 18.178 0.409 RESID 4 (A): H 8.744 8.744 8.314 0.430 RESID 5 (D): N 117.514 117.514 119.516 -2.002 RESID 5 (D): HA 4.482 4.482 4.496 -0.014 RESID 5 (D): C 178.010 178.010 178.022 -0.012 RESID 5 (D): CA 56.603 56.603 56.713 -0.110 RESID 5 (D): CB 40.353 40.353 40.861 -0.508 RESID 5 (D): H 8.071 8.071 7.708 0.363 RESID 6 (L): N 122.640 122.640 121.714 0.926 RESID 6 (L): HA 4.165 4.165 4.051 0.114 RESID 6 (L): C 178.699 178.699 178.667 0.032 RESID 6 (L): CA 57.986 57.986 58.017 -0.031 RESID 6 (L): CB 41.675 41.675 42.069 -0.394 RESID 6 (L): H 7.713 7.713 8.408 -0.695 RESID 7 (V): N 119.303 119.303 115.479 3.824 RESID 7 (V): HA 4.025 4.025 3.824 0.201 RESID 7 (V): C 178.570 178.570 177.884 0.686 RESID 7 (V): CA 65.683 65.683 66.620 -0.937 RESID 7 (V): CB 31.841 31.841 31.341 0.500 RESID 7 (V): H 8.115 8.115 8.080 0.035 RESID 8 (S): N 113.146 113.146 118.626 -5.480 RESID 8 (S): HA 4.042 4.042 4.235 -0.193 RESID 8 (S): C 176.364 176.364 176.742 -0.378 RESID 8 (S): CA 62.600 62.600 63.020 -0.420 RESID 8 (S): CB 61.596 61.596 63.012 -1.416 RESID 8 (S): H 7.796 7.796 8.129 -0.333 RESID 9 (K): N 121.690 121.690 121.887 -0.197 RESID 9 (K): HA 4.044 4.044 3.998 0.046 RESID 9 (K): C 180.048 180.048 178.841 1.207 RESID 9 (K): CA 60.002 60.002 59.735 0.267 RESID 9 (K): CB 32.839 32.839 32.416 0.423 RESID 9 (K): H 7.754 7.754 8.410 -0.656 RESID 10 (M): N 119.794 119.794 118.921 0.873 RESID 10 (M): HA 4.420 4.420 4.147 0.273 RESID 10 (M): C 178.151 178.151 178.328 -0.177 RESID 10 (M): CA 57.095 57.095 59.137 -2.042 RESID 10 (M): CB 31.599 31.599 32.699 -1.100 RESID 10 (M): H 8.451 8.451 8.325 0.126 RESID 11 (L): N 122.035 122.035 122.189 -0.154 RESID 11 (L): HA 4.207 4.207 4.126 0.081 RESID 11 (L): C 178.526 178.526 177.991 0.535 RESID 11 (L): CA 58.178 58.178 59.143 -0.965 RESID 11 (L): CB 42.148 42.148 41.770 0.378 RESID 11 (L): H 9.301 9.301 8.651 0.650 RESID 12 (R): N 118.150 118.150 119.322 -1.172 RESID 12 (R): HA 3.839 3.839 3.867 -0.028 RESID 12 (R): C 177.951 177.951 178.362 -0.411 RESID 12 (R): CA 60.500 60.500 59.297 1.203 RESID 12 (R): CB 29.966 29.966 29.823 0.143 RESID 12 (R): H 8.248 8.248 8.515 -0.267 RESID 13 (A): N 120.291 120.291 121.709 -1.418 RESID 13 (A): HA 4.150 4.150 4.057 0.093 RESID 13 (A): C 181.072 181.072 179.700 1.372 RESID 13 (A): CA 55.371 55.371 55.002 0.369 RESID 13 (A): CB 17.845 17.845 18.451 -0.606 RESID 13 (A): H 7.587 7.587 8.228 -0.641 RESID 14 (V): N 119.183 119.183 119.669 -0.486 RESID 14 (V): HA 3.858 3.858 3.355 0.503 RESID 14 (V): C 178.531 178.531 177.865 0.666 RESID 14 (V): CA 65.552 65.552 67.439 -1.887 RESID 14 (V): CB 32.190 32.190 31.514 0.676 RESID 14 (V): H 8.324 8.324 8.117 0.207 RESID 15 (L): N 120.498 120.498 118.914 1.584 RESID 15 (L): HA 3.985 3.985 3.952 0.033 RESID 15 (L): C 179.935 179.935 179.133 0.802 RESID 15 (L): CA 58.474 58.474 57.618 0.856 RESID 15 (L): CB 41.885 41.885 41.342 0.543 RESID 15 (L): H 8.388 8.388 7.923 0.465 RESID 16 (Q): N 117.835 117.835 117.322 0.513 RESID 16 (Q): HA 3.981 3.981 4.098 -0.117 RESID 16 (Q): C 177.304 177.304 178.669 -1.365 RESID 16 (Q): CA 58.668 58.668 58.148 0.520 RESID 16 (Q): CB 28.274 28.274 28.479 -0.205 RESID 16 (Q): H 8.689 8.689 8.508 0.181 RESID 17 (S): N 111.043 111.043 114.987 -3.944 RESID 17 (S): HA 4.386 4.386 4.384 0.002 RESID 17 (S): C 173.630 173.630 175.899 -2.269 RESID 17 (S): CA 59.252 59.252 61.053 -1.801 RESID 17 (S): CB 63.600 63.600 63.705 -0.105 RESID 17 (S): H 7.461 7.461 7.947 -0.486 RESID 18 (H): N 121.324 121.324 119.841 1.483 RESID 18 (H): HA 4.824 4.824 4.841 -0.017 RESID 18 (H): C 174.835 174.835 175.138 -0.303 RESID 18 (H): CA 54.386 54.386 52.742 1.644 RESID 18 (H): CB 28.657 28.657 27.754 0.903 RESID 18 (H): H 7.692 7.692 8.120 -0.428 RESID 19 (K): N 123.925 123.925 120.962 2.963 RESID 19 (K): HA 4.161 4.161 4.165 -0.004 RESID 19 (K): C 177.562 177.562 177.485 0.077 RESID 19 (K): CA 59.316 59.316 58.272 1.044 RESID 19 (K): CB 32.202 32.202 31.942 0.260 RESID 19 (K): H 8.809 8.809 7.802 1.007 RESID 20 (N): N 115.473 115.473 116.859 -1.386 RESID 20 (N): HA 5.073 5.073 4.673 0.400 RESID 20 (N): C 174.783 174.783 175.650 -0.867 RESID 20 (N): CA 52.835 52.835 53.669 -0.834 RESID 20 (N): CB 38.540 38.540 38.979 -0.439 RESID 20 (N): H 8.784 8.784 8.256 0.528 RESID 21 (G): N 107.402 107.402 107.455 -0.053 RESID 21 (G): C 172.572 172.572 173.043 -0.471 RESID 21 (G): CA 44.739 44.739 44.472 0.267 RESID 21 (G): H 7.743 7.743 7.889 -0.146 RESID 22 (I): N 117.796 117.796 115.322 2.474 RESID 22 (I): HA 4.272 4.272 4.679 -0.407 RESID 22 (I): C 175.452 175.452 175.045 0.407 RESID 22 (I): CA 59.468 59.468 59.128 0.340 RESID 22 (I): CB 41.833 41.833 40.618 1.215 RESID 22 (I): H 8.509 8.509 8.025 0.484 RESID 23 (V): N 124.597 124.597 121.437 3.160 RESID 23 (V): HA 4.585 4.585 4.464 0.121 RESID 23 (V): C 177.566 177.566 177.700 -0.134 RESID 23 (V): CA 62.227 62.227 62.293 -0.066 RESID 23 (V): CB 31.945 31.945 32.215 -0.270 RESID 23 (V): H 8.524 8.524 8.318 0.206 RESID 24 (L): N 124.858 124.858 122.481 2.377 RESID 24 (L): HA 4.011 4.011 4.268 -0.257 RESID 24 (L): C 175.569 175.569 176.360 -0.791 RESID 24 (L): CA 60.394 60.394 59.055 1.339 RESID 24 (L): CB 39.402 39.402 38.808 0.594 RESID 24 (L): H 8.816 8.816 8.540 0.276 RESID 25 (P): HA 4.401 4.401 4.252 0.149 RESID 25 (P): C 177.600 177.600 179.228 -1.628 RESID 25 (P): CA 65.549 65.549 65.807 -0.258 RESID 25 (P): CB 31.458 31.458 30.815 0.643 RESID 26 (R): N 115.136 115.136 119.319 -4.183 RESID 26 (R): HA 4.511 4.511 4.089 0.422 RESID 26 (R): C 177.152 177.152 178.272 -1.120 RESID 26 (R): CA 55.853 55.853 59.337 -3.484 RESID 26 (R): CB 30.981 30.981 29.792 1.189 RESID 26 (R): H 7.869 7.869 7.698 0.171 RESID 27 (L): N 122.984 122.984 121.698 1.286 RESID 27 (L): HA 3.842 3.842 3.892 -0.050 RESID 27 (L): C 177.872 177.872 178.389 -0.517 RESID 27 (L): CA 59.458 59.458 58.879 0.579 RESID 27 (L): CB 42.326 42.326 41.960 0.366 RESID 27 (L): H 7.870 7.870 8.603 -0.733 RESID 28 (Q): N 117.382 117.382 117.850 -0.468 RESID 28 (Q): HA 4.689 4.689 4.004 0.685 RESID 28 (Q): C 178.888 178.888 179.056 -0.168 RESID 28 (Q): CA 60.243 60.243 59.635 0.608 RESID 28 (Q): CB 27.811 27.811 28.309 -0.498 RESID 28 (Q): H 9.217 9.217 8.058 1.159 RESID 29 (G): N 105.066 105.066 107.963 -2.897 RESID 29 (G): C 177.579 177.579 176.527 1.052 RESID 29 (G): CA 47.254 47.254 47.341 -0.087 RESID 29 (G): H 8.680 8.680 8.213 0.467 RESID 30 (E): N 121.593 121.593 122.585 -0.992 RESID 30 (E): HA 4.274 4.274 4.168 0.106 RESID 30 (E): C 179.316 179.316 178.887 0.429 RESID 30 (E): CA 59.068 59.068 58.845 0.223 RESID 30 (E): CB 29.077 29.077 29.421 -0.344 RESID 30 (E): H 8.063 8.063 8.183 -0.120 RESID 31 (Y): N 123.143 123.143 122.096 1.047 RESID 31 (Y): HA 4.083 4.083 4.055 0.028 RESID 31 (Y): C 178.379 178.379 177.336 1.043 RESID 31 (Y): CA 62.406 62.406 61.603 0.802 RESID 31 (Y): CB 39.405 39.405 38.498 0.907 RESID 31 (Y): H 9.063 9.063 8.887 0.176 RESID 32 (R): N 123.458 123.458 119.733 3.725 RESID 32 (R): HA 4.281 4.281 3.914 0.367 RESID 32 (R): C 180.186 180.186 178.954 1.232 RESID 32 (R): CA 58.908 58.908 58.733 0.175 RESID 32 (R): CB 29.708 29.708 29.561 0.146 RESID 32 (R): H 9.321 9.321 8.570 0.751 RESID 33 (S): N 116.071 116.071 115.471 0.600 RESID 33 (S): HA 4.048 4.048 4.078 -0.030 RESID 33 (S): C 175.063 175.063 175.782 -0.719 RESID 33 (S): CA 61.856 61.856 61.026 0.830 RESID 33 (S): CB 62.779 62.779 62.953 -0.174 RESID 33 (S): H 8.078 8.078 7.982 0.096 RESID 34 (L): N 118.571 118.571 122.486 -3.915 RESID 34 (L): HA 4.342 4.342 4.168 0.174 RESID 34 (L): C 178.400 178.400 178.433 -0.033 RESID 34 (L): CA 57.073 57.073 57.345 -0.272 RESID 34 (L): CB 43.132 43.132 42.252 0.881 RESID 34 (L): H 7.167 7.167 7.527 -0.360 RESID 35 (T): N 106.425 106.425 109.815 -3.390 RESID 35 (T): HA 4.163 4.163 4.142 0.021 RESID 35 (T): C 176.259 176.259 176.222 0.037 RESID 35 (T): CA 62.637 62.637 63.129 -0.492 RESID 35 (T): CB 71.659 71.659 69.924 1.735 RESID 35 (T): H 8.168 8.168 7.865 0.303 RESID 36 (G): N 112.162 112.162 110.682 1.480 RESID 36 (G): C 172.464 172.464 172.869 -0.405 RESID 36 (G): CA 45.225 45.225 45.428 -0.203 RESID 36 (G): H 8.759 8.759 7.989 0.770 RESID 37 (D): N 121.106 121.106 118.410 2.696 RESID 37 (D): HA 4.733 4.733 4.696 0.037 RESID 37 (D): C 173.861 173.861 174.146 -0.285 RESID 37 (D): CA 52.159 52.159 51.902 0.257 RESID 37 (D): CB 44.573 44.573 43.470 1.103 RESID 37 (D): H 8.414 8.414 7.424 0.990 RESID 38 (W): N 115.206 115.206 120.678 -5.472 RESID 38 (W): HA 5.107 5.107 4.839 0.268 RESID 38 (W): C 177.125 177.125 177.796 -0.671 RESID 38 (W): CA 54.889 54.889 56.409 -1.520 RESID 38 (W): CB 31.592 31.592 30.751 0.841 RESID 38 (W): H 8.016 8.016 8.327 -0.311 RESID 39 (I): N 123.723 123.723 123.342 0.381 RESID 39 (I): HA 3.512 3.512 3.640 -0.128 RESID 39 (I): C 177.199 177.199 176.058 1.141 RESID 39 (I): CA 60.467 60.467 60.373 0.094 RESID 39 (I): CB 38.133 38.133 36.819 1.314 RESID 39 (I): H 10.079 10.079 9.227 0.852 RESID 40 (P): HA 4.600 4.600 4.707 -0.107 RESID 40 (P): C 174.997 174.997 176.840 -1.843 RESID 40 (P): CA 62.511 62.511 62.369 0.142 RESID 40 (P): CB 27.857 27.857 29.316 -1.459 RESID 41 (F): N 118.808 118.808 120.182 -1.374 RESID 41 (F): HA 3.737 3.737 4.245 -0.508 RESID 41 (F): C 175.891 175.891 176.753 -0.862 RESID 41 (F): CA 60.911 60.911 61.884 -0.973 RESID 41 (F): CB 38.412 38.412 37.623 0.789 RESID 41 (F): H 7.647 7.647 7.947 -0.300 RESID 42 (K): N 123.543 123.543 119.869 3.674 RESID 42 (K): HA 4.763 4.763 4.097 0.666 RESID 42 (K): C 181.828 181.828 178.675 3.153 RESID 42 (K): CA 58.959 58.959 58.623 0.335 RESID 42 (K): CB 31.599 31.599 31.576 0.023 RESID 42 (K): H 7.387 7.387 7.263 0.124 RESID 43 (Q): N 123.171 123.171 118.246 4.925 RESID 43 (Q): HA 3.896 3.896 4.004 -0.108 RESID 43 (Q): C 178.167 178.167 177.932 0.235 RESID 43 (Q): CA 59.066 59.066 58.416 0.650 RESID 43 (Q): CB 27.702 27.702 28.257 -0.555 RESID 43 (Q): H 8.567 8.567 7.887 0.680 RESID 44 (L): N 116.472 116.472 118.322 -1.850 RESID 44 (L): HA 4.255 4.255 4.218 0.037 RESID 44 (L): C 176.103 176.103 178.018 -1.915 RESID 44 (L): CA 55.308 55.308 55.882 -0.574 RESID 44 (L): CB 41.374 41.374 42.881 -1.507 RESID 44 (L): H 7.544 7.544 8.215 -0.671 RESID 45 (G): N 104.932 104.932 103.984 0.948 RESID 45 (G): C 173.844 173.844 174.413 -0.569 RESID 45 (G): CA 44.826 44.826 44.420 0.406 RESID 45 (G): H 7.741 7.741 7.874 -0.133 RESID 46 (Y): N 119.946 119.946 121.021 -1.075 RESID 46 (Y): HA 4.839 4.839 4.857 -0.018 RESID 46 (Y): C 174.575 174.575 174.967 -0.392 RESID 46 (Y): CA 56.349 56.349 56.038 0.311 RESID 46 (Y): CB 41.464 41.464 38.401 3.062 RESID 46 (Y): H 8.332 8.332 7.944 0.388 RESID 47 (P): HA 4.556 4.556 4.465 0.091 RESID 47 (P): C 177.125 177.125 176.906 0.219 RESID 47 (P): CA 64.115 64.115 64.519 -0.404 RESID 47 (P): CB 32.152 32.152 31.916 0.236 RESID 48 (T): N 105.643 105.643 107.430 -1.787 RESID 48 (T): HA 4.129 4.129 4.328 -0.199 RESID 48 (T): C 173.270 173.270 174.649 -1.379 RESID 48 (T): CA 58.738 58.738 59.855 -1.117 RESID 48 (T): CB 73.254 73.254 71.504 1.750 RESID 48 (T): H 6.939 6.939 7.482 -0.543 RESID 49 (L): N 121.743 121.743 122.712 -0.969 RESID 49 (L): HA 3.325 3.325 3.860 -0.535 RESID 49 (L): C 178.195 178.195 178.681 -0.486 RESID 49 (L): CA 57.551 57.551 57.723 -0.172 RESID 49 (L): CB 40.517 40.517 40.537 -0.020 RESID 49 (L): H 7.849 7.849 8.134 -0.285 RESID 50 (E): N 118.706 118.706 118.847 -0.141 RESID 50 (E): HA 3.411 3.411 3.894 -0.483 RESID 50 (E): C 176.853 176.853 178.541 -1.688 RESID 50 (E): CA 60.720 60.720 59.363 1.357 RESID 50 (E): CB 28.696 28.696 28.743 -0.047 RESID 50 (E): H 8.981 8.981 8.732 0.249 RESID 51 (A): N 119.673 119.673 122.676 -3.003 RESID 51 (A): HA 3.885 3.885 4.021 -0.136 RESID 51 (A): C 180.232 180.232 179.377 0.855 RESID 51 (A): CA 55.127 55.127 55.044 0.083 RESID 51 (A): CB 18.345 18.345 18.469 -0.124 RESID 51 (A): H 8.001 8.001 7.778 0.223 RESID 52 (Y): N 117.474 117.474 120.181 -2.707 RESID 52 (Y): HA 2.898 2.898 3.252 -0.354 RESID 52 (Y): C 178.563 178.563 177.248 1.315 RESID 52 (Y): CA 59.876 59.876 61.201 -1.325 RESID 52 (Y): CB 37.365 37.365 38.260 -0.895 RESID 52 (Y): H 7.218 7.218 7.944 -0.726 RESID 53 (L): N 121.106 121.106 117.519 3.587 RESID 53 (L): HA 3.221 3.221 3.715 -0.494 RESID 53 (L): C 179.706 179.706 179.287 0.419 RESID 53 (L): CA 57.334 57.334 57.355 -0.021 RESID 53 (L): CB 40.788 40.788 41.654 -0.866 RESID 53 (L): H 8.440 8.440 7.978 0.462 RESID 54 (R): N 116.303 116.303 120.116 -3.813 RESID 54 (R): HA 3.722 3.722 4.013 -0.291 RESID 54 (R): C 176.071 176.071 177.798 -1.727 RESID 54 (R): CA 58.463 58.463 58.622 -0.159 RESID 54 (R): CB 29.735 29.735 29.925 -0.190 RESID 54 (R): H 7.998 7.998 8.591 -0.593 RESID 55 (S): N 115.365 115.365 113.013 2.352 RESID 55 (S): HA 4.357 4.357 4.372 -0.015 RESID 55 (S): C 173.970 173.970 173.931 0.039 RESID 55 (S): CA 59.762 59.762 60.136 -0.374 RESID 55 (S): CB 63.886 63.886 63.306 0.580 RESID 55 (S): H 7.491 7.491 7.548 -0.057 RESID 56 (V): N 113.059 113.059 119.793 -6.734 RESID 56 (V): HA 5.090 5.090 4.530 0.560 RESID 56 (V): C 174.276 174.276 173.793 0.483 RESID 56 (V): CA 58.444 58.444 58.811 -0.367 RESID 56 (V): CB 31.559 31.559 32.727 -1.167 RESID 56 (V): H 6.729 6.729 6.968 -0.239 RESID 57 (P): HA 4.902 4.902 4.713 0.189 RESID 57 (P): C 177.563 177.563 177.163 0.400 RESID 57 (P): CA 64.541 64.541 64.593 -0.051 RESID 57 (P): CB 31.768 31.768 31.733 0.035 RESID 58 (A): N 120.004 120.004 119.650 0.354 RESID 58 (A): HA 4.327 4.327 4.255 0.072 RESID 58 (A): C 177.191 177.191 177.665 -0.474 RESID 58 (A): CA 52.795 52.795 53.565 -0.770 RESID 58 (A): CB 18.427 18.427 19.231 -0.804 RESID 58 (A): H 8.397 8.397 8.156 0.241 RESID 59 (V): N 116.635 116.635 113.865 2.770 RESID 59 (V): HA 4.032 4.032 4.353 -0.321 RESID 59 (V): C 174.238 174.238 174.650 -0.412 RESID 59 (V): CA 63.741 63.741 63.361 0.380 RESID 59 (V): CB 34.115 34.115 34.788 -0.673 RESID 59 (V): H 8.080 8.080 7.624 0.456 RESID 60 (V): N 117.153 117.153 118.447 -1.294 RESID 60 (V): HA 4.911 4.911 4.715 0.196 RESID 60 (V): C 172.258 172.258 173.693 -1.435 RESID 60 (V): CA 59.006 59.006 60.407 -1.401 RESID 60 (V): CB 35.461 35.461 36.394 -0.933 RESID 60 (V): H 7.791 7.791 8.157 -0.366 RESID 61 (R): N 129.658 129.658 122.129 7.529 RESID 61 (R): HA 4.727 4.727 4.951 -0.224 RESID 61 (R): C 174.437 174.437 173.621 0.816 RESID 61 (R): CA 54.117 54.117 55.339 -1.222 RESID 61 (R): CB 32.754 32.754 34.688 -1.933 RESID 61 (R): H 9.208 9.208 8.968 0.240 RESID 62 (I): N 125.775 125.775 118.234 7.541 RESID 62 (I): HA 4.917 4.917 5.355 -0.438 RESID 62 (I): C 175.842 175.842 174.536 1.306 RESID 62 (I): CA 59.545 59.545 59.858 -0.313 RESID 62 (I): CB 39.645 39.645 42.406 -2.761 RESID 62 (I): H 8.736 8.736 8.318 0.418 RESID 63 (E): N 127.114 127.114 123.046 4.068 RESID 63 (E): HA 4.677 4.677 4.721 -0.044 RESID 63 (E): C 174.409 174.409 175.282 -0.873 RESID 63 (E): CA 54.791 54.791 55.343 -0.552 RESID 63 (E): CB 33.078 33.078 32.662 0.416 RESID 63 (E): H 9.197 9.197 9.141 0.056 RESID 64 (A): N 127.913 127.913 129.862 -1.949 RESID 64 (A): HA 5.026 5.026 4.658 0.368 RESID 64 (A): C 177.717 177.717 177.256 0.461 RESID 64 (A): CA 51.070 51.070 51.799 -0.729 RESID 64 (A): CB 19.550 19.550 18.851 0.699 RESID 64 (A): H 8.779 8.779 8.649 0.130 RESID 65 (S): N 119.364 119.364 120.334 -0.970 RESID 65 (S): HA 4.665 4.665 4.470 0.195 RESID 65 (S): C 176.518 176.518 176.657 -0.139 RESID 65 (S): CA 57.096 57.096 56.975 0.121 RESID 65 (S): CB 65.234 65.234 64.291 0.943 RESID 65 (S): H 8.951 8.951 8.526 0.425 RESID 66 (R): N 123.143 123.143 126.330 -3.187 RESID 66 (R): HA 4.153 4.153 4.193 -0.040 RESID 66 (R): C 177.356 177.356 176.627 0.729 RESID 66 (R): CA 58.973 58.973 57.562 1.411 RESID 66 (R): CB 29.659 29.659 29.518 0.141 RESID 66 (R): H 9.075 9.075 8.925 0.150 RESID 67 (S): N 112.081 112.081 115.266 -3.185 RESID 67 (S): HA 4.416 4.416 4.375 0.041 RESID 67 (S): C 175.146 175.146 175.648 -0.502 RESID 67 (S): CA 58.413 58.413 58.727 -0.314 RESID 67 (S): CB 63.477 63.477 63.661 -0.184 RESID 67 (S): H 8.083 8.083 7.858 0.225 RESID 68 (G): N 110.519 110.519 108.618 1.901 RESID 68 (G): C 174.116 174.116 174.227 -0.111 RESID 68 (G): CA 45.114 45.114 45.082 0.032 RESID 68 (G): H 7.974 7.974 7.880 0.094 RESID 69 (E): N 120.663 120.663 121.496 -0.833 RESID 69 (E): HA 4.289 4.289 4.475 -0.186 RESID 69 (E): C 175.352 175.352 175.447 -0.095 RESID 69 (E): CA 56.082 56.082 55.454 0.628 RESID 69 (E): CB 30.517 30.517 30.769 -0.252 RESID 69 (E): H 7.630 7.630 8.102 -0.472 RESID 70 (I): N 125.775 125.775 122.513 3.262 RESID 70 (I): HA 4.367 4.367 4.805 -0.438 RESID 70 (I): C 174.613 174.613 174.062 0.551 RESID 70 (I): CA 60.876 60.876 59.797 1.079 RESID 70 (I): CB 37.465 37.465 40.059 -2.594 RESID 70 (I): H 8.753 8.753 8.367 0.386 RESID 71 (V): N 128.300 128.300 129.320 -1.020 RESID 71 (V): HA 4.153 4.153 4.157 -0.004 RESID 71 (V): C 173.544 173.544 174.799 -1.255 RESID 71 (V): CA 61.736 61.736 61.586 0.150 RESID 71 (V): CB 33.763 33.763 32.606 1.157 RESID 71 (V): H 8.724 8.724 8.915 -0.191 RESID 72 (C): N 122.823 122.823 124.643 -1.820 RESID 72 (C): HA 4.948 4.948 5.010 -0.062 RESID 72 (C): C 173.200 173.200 173.765 -0.565 RESID 72 (C): CA 57.176 57.176 57.902 -0.726 RESID 72 (C): CB 29.712 29.712 29.753 -0.041 RESID 72 (C): H 8.200 8.200 8.628 -0.428 RESID 73 (Y): N 119.584 119.584 119.234 0.350 RESID 73 (Y): HA 5.013 5.013 4.777 0.236 RESID 73 (Y): C 175.779 175.779 174.827 0.952 RESID 73 (Y): CA 56.289 56.289 57.052 -0.763 RESID 73 (Y): CB 42.505 42.505 43.127 -0.622 RESID 73 (Y): H 9.265 9.265 9.315 -0.050 RESID 74 (A): N 122.844 122.844 121.945 0.899 RESID 74 (A): HA 4.423 4.423 4.693 -0.270 RESID 74 (A): C 177.907 177.907 175.812 2.095 RESID 74 (A): CA 52.151 52.151 51.073 1.078 RESID 74 (A): CB 18.915 18.915 21.099 -2.184 RESID 74 (A): H 9.145 9.145 8.968 0.177 RESID 75 (V): N 123.434 123.434 116.675 6.759 RESID 75 (V): HA 3.826 3.826 4.380 -0.554 RESID 75 (V): C 174.995 174.995 174.800 0.195 RESID 75 (V): CA 63.379 63.379 61.871 1.508 RESID 75 (V): CB 32.715 32.715 34.646 -1.931 RESID 75 (V): H 7.894 7.894 8.696 -0.802 N HA C CA CB H RESID 3 (E): -0.353 0.313 -0.953 -2.022 -0.950 -0.366 RESID 4 (A): 1.677 -0.232 0.912 0.494 0.409 0.430 RESID 5 (D): -2.002 -0.014 -0.012 -0.110 -0.508 0.363 RESID 6 (L): 0.926 0.114 0.032 -0.031 -0.394 -0.695 RESID 7 (V): 3.824 0.201 0.686 -0.937 0.500 0.035 RESID 8 (S): -5.480 -0.193 -0.378 -0.420 -1.416 -0.333 RESID 9 (K): -0.197 0.046 1.207 0.267 0.423 -0.656 RESID 10 (M): 0.873 0.273 -0.177 -2.042 -1.100 0.126 RESID 11 (L): -0.154 0.081 0.535 -0.965 0.378 0.650 RESID 12 (R): -1.172 -0.028 -0.411 1.203 0.143 -0.267 RESID 13 (A): -1.418 0.093 1.372 0.369 -0.606 -0.641 RESID 14 (V): -0.486 0.503 0.666 -1.887 0.676 0.207 RESID 15 (L): 1.584 0.033 0.802 0.856 0.543 0.465 RESID 16 (Q): 0.513 -0.117 -1.365 0.520 -0.205 0.181 RESID 17 (S): -3.944 0.002 -2.269 -1.801 -0.105 -0.486 RESID 18 (H): 1.483 -0.017 -0.303 1.644 0.903 -0.428 RESID 19 (K): 2.963 -0.004 0.077 1.044 0.260 1.007 RESID 20 (N): -1.386 0.400 -0.867 -0.834 -0.439 0.528 RESID 21 (G): -0.053 ----- -0.471 0.267 ----- -0.146 RESID 22 (I): 2.474 -0.407 0.407 0.340 1.215 0.484 RESID 23 (V): 3.160 0.121 -0.134 -0.066 -0.270 0.206 RESID 24 (L): 2.377 -0.257 -0.791 1.339 0.594 0.276 RESID 25 (P): ----- 0.149 -1.628 -0.258 0.643 ----- RESID 26 (R): -4.183 0.422 -1.120 -3.484 1.189 0.171 RESID 27 (L): 1.286 -0.050 -0.517 0.579 0.366 -0.733 RESID 28 (Q): -0.468 0.685 -0.168 0.608 -0.498 1.159 RESID 29 (G): -2.897 ----- 1.052 -0.087 ----- 0.467 RESID 30 (E): -0.992 0.106 0.429 0.223 -0.344 -0.120 RESID 31 (Y): 1.047 0.028 1.043 0.802 0.907 0.176 RESID 32 (R): 3.725 0.367 1.232 0.175 0.146 0.751 RESID 33 (S): 0.600 -0.030 -0.719 0.830 -0.174 0.096 RESID 34 (L): -3.915 0.174 -0.033 -0.272 0.881 -0.360 RESID 35 (T): -3.390 0.021 0.037 -0.492 1.735 0.303 RESID 36 (G): 1.480 ----- -0.405 -0.203 ----- 0.770 RESID 37 (D): 2.696 0.037 -0.285 0.257 1.103 0.990 RESID 38 (W): -5.472 0.268 -0.671 -1.520 0.841 -0.311 RESID 39 (I): 0.381 -0.128 1.141 0.094 1.314 0.852 RESID 40 (P): ----- -0.107 -1.843 0.142 -1.459 ----- RESID 41 (F): -1.374 -0.508 -0.862 -0.973 0.789 -0.300 RESID 42 (K): 3.674 0.666 3.153 0.335 0.023 0.124 RESID 43 (Q): 4.925 -0.108 0.235 0.650 -0.555 0.680 RESID 44 (L): -1.850 0.037 -1.915 -0.574 -1.507 -0.671 RESID 45 (G): 0.948 ----- -0.569 0.406 ----- -0.133 RESID 46 (Y): -1.075 -0.018 -0.392 0.311 3.062 0.388 RESID 47 (P): ----- 0.091 0.219 -0.404 0.236 ----- RESID 48 (T): -1.787 -0.199 -1.379 -1.117 1.750 -0.543 RESID 49 (L): -0.969 -0.535 -0.486 -0.172 -0.020 -0.285 RESID 50 (E): -0.141 -0.483 -1.688 1.357 -0.047 0.249 RESID 51 (A): -3.003 -0.136 0.855 0.083 -0.124 0.223 RESID 52 (Y): -2.707 -0.354 1.315 -1.325 -0.895 -0.726 RESID 53 (L): 3.587 -0.494 0.419 -0.021 -0.866 0.462 RESID 54 (R): -3.813 -0.291 -1.727 -0.159 -0.190 -0.593 RESID 55 (S): 2.352 -0.015 0.039 -0.374 0.580 -0.057 RESID 56 (V): -6.734 0.560 0.483 -0.367 -1.167 -0.239 RESID 57 (P): ----- 0.189 0.400 -0.051 0.035 ----- RESID 58 (A): 0.354 0.072 -0.474 -0.770 -0.804 0.241 RESID 59 (V): 2.770 -0.321 -0.412 0.380 -0.673 0.456 RESID 60 (V): -1.294 0.196 -1.435 -1.401 -0.933 -0.366 RESID 61 (R): 7.529 -0.224 0.816 -1.222 -1.933 0.240 RESID 62 (I): 7.541 -0.438 1.306 -0.313 -2.761 0.418 RESID 63 (E): 4.068 -0.044 -0.873 -0.552 0.416 0.056 RESID 64 (A): -1.949 0.368 0.461 -0.729 0.699 0.130 RESID 65 (S): -0.970 0.195 -0.139 0.121 0.943 0.425 RESID 66 (R): -3.187 -0.040 0.729 1.411 0.141 0.150 RESID 67 (S): -3.185 0.041 -0.502 -0.314 -0.184 0.225 RESID 68 (G): 1.901 ----- -0.111 0.032 ----- 0.094 RESID 69 (E): -0.833 -0.186 -0.095 0.628 -0.252 -0.472 RESID 70 (I): 3.262 -0.438 0.551 1.079 -2.594 0.386 RESID 71 (V): -1.020 -0.004 -1.255 0.150 1.157 -0.191 RESID 72 (C): -1.820 -0.062 -0.565 -0.726 -0.041 -0.428 RESID 73 (Y): 0.350 0.236 0.952 -0.763 -0.622 -0.050 RESID 74 (A): 0.899 -0.270 2.095 1.078 -2.184 0.177 RESID 75 (V): 6.759 -0.554 0.195 1.508 -1.931 -0.802 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 70 Average Difference: -0.153 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 79 Average Difference: -0.036 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 74 Average Difference: 0.062 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 74 Average Difference: 0.100 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 69 Average Difference: 0.066 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 70 Average Difference: -0.066 +/- 0.464 ppm