For BMRB entry 19431: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.439 0.007 RESID 2 (E): CA 53.359 53.359 55.859 -2.500 RESID 2 (E): CB 29.108 29.108 30.498 -1.390 RESID 3 (I): N 123.144 123.144 126.054 -2.910 RESID 3 (I): HA 4.358 4.358 4.347 0.011 RESID 3 (I): CA 57.727 57.727 59.122 -1.395 RESID 3 (I): CB 35.665 35.665 36.641 -0.976 RESID 4 (L): N 127.461 127.461 128.580 -1.119 RESID 4 (L): HA 4.554 4.554 4.612 -0.058 RESID 4 (L): CA 51.011 51.011 54.141 -3.130 RESID 4 (L): CB 41.209 41.209 43.082 -1.873 RESID 5 (K): N 121.611 121.611 118.489 3.122 RESID 5 (K): HA 4.436 4.436 4.388 0.048 RESID 5 (K): CA 53.150 53.150 56.262 -3.112 RESID 5 (K): CB 29.359 29.359 31.977 -2.618 RESID 6 (E): N 115.825 115.825 115.368 0.457 RESID 6 (E): HA 4.269 4.269 4.476 -0.207 RESID 6 (E): CA 51.331 51.331 54.507 -3.175 RESID 6 (E): CB 29.583 29.583 32.331 -2.748 RESID 7 (L): N 118.967 118.967 122.023 -3.056 RESID 7 (L): HA 4.311 4.311 4.634 -0.323 RESID 7 (L): CA 50.182 50.182 52.452 -2.270 RESID 7 (L): CB 39.422 39.422 41.512 -2.090 RESID 8 (P): HA 4.432 4.432 4.566 -0.134 RESID 8 (P): CA 59.119 59.119 62.124 -3.005 RESID 8 (P): CB 29.306 29.306 32.593 -3.287 RESID 9 (E): N 121.059 121.059 118.603 2.456 RESID 9 (E): HA 4.033 4.033 4.113 -0.080 RESID 9 (E): CA 55.281 55.281 57.812 -2.531 RESID 9 (E): CB 26.864 26.864 30.093 -3.229 RESID 10 (G): N 112.279 112.279 110.120 2.159 RESID 10 (G): CA 42.029 42.029 44.354 -2.325 RESID 11 (F): N 117.612 117.612 118.272 -0.660 RESID 11 (F): HA 4.660 4.660 4.899 -0.239 RESID 11 (F): CA 54.280 54.280 56.152 -1.872 RESID 11 (F): CB 39.721 39.721 40.983 -1.262 RESID 12 (D): N 121.568 121.568 122.094 -0.526 RESID 12 (D): HA 4.875 4.875 4.831 0.044 RESID 12 (D): CA 49.676 49.676 52.939 -3.263 RESID 12 (D): CB 42.307 42.307 42.485 -0.178 RESID 13 (K): N 125.770 125.770 125.590 0.180 RESID 13 (K): HA 3.294 3.294 3.329 -0.035 RESID 13 (K): CA 58.046 58.046 59.953 -1.907 RESID 13 (K): CB 30.216 30.216 32.250 -2.034 RESID 14 (E): N 118.590 118.590 117.619 0.971 RESID 14 (E): HA 4.090 4.090 4.323 -0.233 RESID 14 (E): CA 56.364 56.364 58.747 -2.383 RESID 14 (E): CB 26.479 26.479 29.949 -3.470 RESID 15 (T): N 118.372 118.372 118.490 -0.118 RESID 15 (T): HA 3.737 3.737 4.114 -0.377 RESID 15 (T): CA 63.974 63.974 66.866 -2.892 RESID 15 (T): CB 65.565 65.565 68.949 -3.384 RESID 16 (V): N 121.083 121.083 122.212 -1.129 RESID 16 (V): HA 3.329 3.329 4.218 -0.889 RESID 16 (V): CA 64.214 64.214 66.316 -2.102 RESID 16 (V): CB 29.011 29.011 31.326 -2.315 RESID 17 (R): N 119.409 119.409 120.367 -0.958 RESID 17 (R): HA 3.737 3.737 3.934 -0.197 RESID 17 (R): CA 58.049 58.049 59.721 -1.672 RESID 17 (R): CB 27.401 27.401 29.985 -2.584 RESID 18 (K): N 116.168 116.168 119.368 -3.200 RESID 18 (K): HA 3.800 3.800 4.110 -0.310 RESID 18 (K): CA 57.031 57.031 58.462 -1.431 RESID 18 (K): CB 29.801 29.801 32.343 -2.542 RESID 19 (Q): N 120.008 120.008 119.047 0.961 RESID 19 (Q): HA 3.767 3.767 4.264 -0.497 RESID 19 (Q): CA 54.492 54.492 55.240 -0.748 RESID 19 (Q): CB 26.490 26.490 27.066 -0.576 RESID 20 (A): N 122.405 122.405 122.731 -0.326 RESID 20 (A): HA 4.404 4.404 4.650 -0.246 RESID 20 (A): CA 52.036 52.036 53.093 -1.057 RESID 20 (A): CB 16.407 16.407 19.670 -3.263 RESID 21 (M): N 115.042 115.042 121.063 -6.021 RESID 21 (M): HA 3.354 3.354 3.592 -0.238 RESID 21 (M): CA 56.861 56.861 59.286 -2.425 RESID 21 (M): CB 30.538 30.538 32.637 -2.099 RESID 22 (E): N 118.882 118.882 118.485 0.397 RESID 22 (E): HA 3.923 3.923 4.179 -0.256 RESID 22 (E): CA 56.675 56.675 59.283 -2.608 RESID 22 (E): CB 26.613 26.613 28.815 -2.202 RESID 23 (D): N 122.549 122.549 119.255 3.294 RESID 23 (D): HA 4.658 4.658 4.607 0.051 RESID 23 (D): CA 55.053 55.053 56.985 -1.932 RESID 23 (D): CB 37.479 37.479 40.413 -2.934 RESID 24 (I): N 123.580 123.580 120.055 3.525 RESID 24 (I): HA 3.678 3.678 3.559 0.119 RESID 24 (I): CA 63.201 63.201 65.251 -2.050 RESID 24 (I): CB 35.138 35.138 37.549 -2.411 RESID 25 (E): N 120.591 120.591 119.373 1.218 RESID 25 (E): HA 3.885 3.885 3.940 -0.055 RESID 25 (E): CA 57.824 57.824 59.265 -1.441 RESID 25 (E): CB 25.883 25.883 29.501 -3.618 RESID 26 (I): N 121.350 121.350 119.341 2.009 RESID 26 (I): HA 3.718 3.718 3.727 -0.009 RESID 26 (I): CA 62.881 62.881 65.089 -2.208 RESID 26 (I): CB 35.324 35.324 37.723 -2.399 RESID 27 (A): N 120.204 120.204 121.877 -1.673 RESID 28 (Q): N 114.627 114.627 116.896 -2.269 RESID 28 (Q): CB 26.380 26.380 28.889 -2.509 RESID 29 (S): N 115.031 115.031 112.094 2.937 RESID 29 (S): HA 4.260 4.260 4.491 -0.231 RESID 29 (S): CA 57.768 57.768 58.714 -0.945 RESID 29 (S): CB 61.367 61.367 63.482 -2.115 RESID 30 (K): N 112.834 112.834 120.561 -7.727 RESID 30 (K): HA 4.228 4.228 3.882 0.346 RESID 30 (K): CA 56.103 56.103 57.275 -1.172 RESID 30 (K): CB 26.478 26.478 30.705 -4.227 RESID 31 (D): N 121.067 121.067 119.354 1.713 RESID 31 (D): HA 4.877 4.877 4.399 0.478 RESID 31 (D): CA 49.742 49.742 53.784 -4.042 RESID 31 (D): CB 38.652 38.652 42.159 -3.507 RESID 32 (Y): N 126.671 126.671 121.011 5.660 RESID 32 (Y): HA 3.311 3.311 4.290 -0.979 RESID 32 (Y): CA 57.951 57.951 59.978 -2.027 RESID 32 (Y): CB 36.158 36.158 38.900 -2.742 RESID 33 (E): N 115.884 115.884 119.135 -3.251 RESID 33 (E): HA 3.442 3.442 4.256 -0.814 RESID 33 (E): CA 56.757 56.757 57.770 -1.013 RESID 33 (E): CB 26.095 26.095 28.628 -2.533 RESID 34 (S): N 116.060 116.060 116.460 -0.400 RESID 34 (S): HA 4.026 4.026 4.246 -0.220 RESID 34 (S): CA 58.953 58.953 60.752 -1.799 RESID 34 (S): CB 59.683 59.683 62.661 -2.978 RESID 35 (W): N 123.977 123.977 123.562 0.415 RESID 35 (W): CA 57.894 57.894 59.519 -1.625 RESID 35 (W): CB 25.531 25.531 28.751 -3.220 RESID 36 (K): N 117.633 117.633 118.660 -1.027 RESID 36 (K): HA 3.128 3.128 3.719 -0.591 RESID 36 (K): CA 55.998 55.998 59.670 -3.672 RESID 36 (K): CB 29.304 29.304 31.876 -2.572 RESID 37 (S): N 109.835 109.835 114.116 -4.281 RESID 37 (S): HA 3.989 3.989 4.330 -0.341 RESID 37 (S): CA 57.765 57.765 60.294 -2.529 RESID 37 (S): CB 60.606 60.606 62.480 -1.874 RESID 38 (R): N 119.946 119.946 118.112 1.834 RESID 38 (R): HA 4.144 4.144 4.359 -0.215 RESID 38 (R): CA 51.208 51.208 55.437 -4.229 RESID 38 (R): CB 25.717 25.717 30.806 -5.089 RESID 39 (F): N 117.529 117.529 118.475 -0.946 RESID 39 (F): HA 4.855 4.855 4.702 0.153 RESID 39 (F): CA 54.234 54.234 57.475 -3.241 RESID 39 (F): CB 37.547 37.547 40.604 -3.057 RESID 40 (T): N 113.296 113.296 110.757 2.539 RESID 40 (T): HA 3.991 3.991 4.350 -0.359 RESID 40 (T): CA 59.704 59.704 61.147 -1.443 RESID 40 (T): CB 66.175 66.175 70.725 -4.550 RESID 41 (K): N 124.924 124.924 121.876 3.048 RESID 41 (K): HA 3.713 3.713 3.898 -0.185 RESID 41 (K): CA 57.650 57.650 60.743 -3.094 RESID 41 (K): CB 29.363 29.363 32.000 -2.637 RESID 42 (D): N 116.255 116.255 119.782 -3.527 RESID 42 (D): HA 4.343 4.343 4.369 -0.026 RESID 42 (D): CA 53.841 53.841 57.654 -3.813 RESID 42 (D): CB 37.703 37.703 40.753 -3.050 RESID 43 (L): N 119.134 119.134 119.218 -0.084 RESID 43 (L): HA 4.320 4.320 4.085 0.235 RESID 43 (L): CA 52.423 52.423 57.727 -5.304 RESID 43 (L): CB 40.023 40.023 41.635 -1.612 RESID 44 (Q): N 119.455 119.455 118.256 1.199 RESID 44 (Q): HA 3.466 3.466 3.837 -0.371 RESID 44 (Q): CA 57.437 57.437 58.892 -1.455 RESID 44 (Q): CB 25.394 25.394 28.704 -3.310 RESID 45 (S): N 110.605 110.605 114.684 -4.079 RESID 45 (S): HA 4.211 4.211 4.352 -0.141 RESID 45 (S): CA 57.621 57.621 61.120 -3.499 RESID 45 (S): CB 60.094 60.094 63.375 -3.281 RESID 46 (S): N 115.075 115.075 115.392 -0.317 RESID 46 (S): HA 4.473 4.473 4.577 -0.104 RESID 46 (S): CA 55.739 55.739 57.992 -2.253 RESID 46 (S): CB 61.628 61.628 64.111 -2.483 RESID 47 (L): N 124.984 124.984 124.549 0.435 RESID 47 (L): HA 4.334 4.334 4.198 0.136 RESID 47 (L): CA 52.040 52.040 55.675 -3.635 RESID 47 (L): CB 39.810 39.810 42.392 -2.582 RESID 48 (T): N 111.152 111.152 115.013 -3.861 RESID 48 (T): HA 4.665 4.665 4.442 0.223 RESID 48 (T): CA 56.718 56.718 61.376 -4.658 RESID 48 (T): CB 69.103 69.103 68.822 0.281 RESID 49 (E): N 124.552 124.552 126.732 -2.180 RESID 49 (E): HA 3.194 3.194 4.312 -1.118 RESID 49 (E): CA 56.770 56.770 59.783 -3.013 RESID 49 (E): CB 26.148 26.148 29.296 -3.148 RESID 50 (E): N 118.615 118.615 118.447 0.168 RESID 50 (E): HA 4.000 4.000 3.936 0.064 RESID 50 (E): CA 57.357 57.357 59.031 -1.674 RESID 50 (E): CB 26.511 26.511 29.355 -2.844 RESID 51 (S): N 116.380 116.380 114.514 1.866 RESID 51 (S): HA 4.256 4.256 4.355 -0.099 RESID 51 (S): CA 58.825 58.825 60.834 -2.009 RESID 51 (S): CB 59.884 59.884 63.004 -3.119 RESID 52 (Y): N 125.611 125.611 116.425 9.186 RESID 52 (Y): CB 36.647 36.647 39.104 -2.457 RESID 53 (D): N 119.653 119.653 121.039 -1.386 RESID 53 (D): HA 4.115 4.115 4.125 -0.010 RESID 53 (D): CA 54.553 54.553 57.138 -2.585 RESID 53 (D): CB 37.477 37.477 40.587 -3.110 RESID 54 (S): N 114.883 114.883 115.702 -0.819 RESID 54 (S): HA 3.946 3.946 4.105 -0.159 RESID 54 (S): CA 59.741 59.741 61.180 -1.439 RESID 54 (S): CB 59.750 59.750 63.291 -3.541 RESID 55 (Y): N 123.933 123.933 122.249 1.684 RESID 55 (Y): HA 4.361 4.361 4.281 0.080 RESID 55 (Y): CA 57.213 57.213 61.109 -3.896 RESID 55 (Y): CB 34.024 34.024 38.270 -4.246 RESID 56 (L): N 119.758 119.758 116.942 2.816 RESID 56 (L): HA 3.252 3.252 3.680 -0.428 RESID 56 (L): CA 54.681 54.681 57.160 -2.479 RESID 56 (L): CB 38.151 38.151 41.331 -3.180 RESID 57 (K): N 118.487 118.487 119.040 -0.553 RESID 57 (K): HA 3.852 3.852 4.042 -0.190 RESID 57 (K): CA 56.090 56.090 58.835 -2.745 RESID 57 (K): CB 29.683 29.683 32.337 -2.654 RESID 58 (I): N 120.887 120.887 118.865 2.022 RESID 58 (I): HA 3.591 3.591 3.727 -0.136 RESID 58 (I): CA 61.366 61.366 64.559 -3.193 RESID 58 (I): CB 35.144 35.144 37.945 -2.801 RESID 59 (L): N 122.273 122.273 121.040 1.233 RESID 59 (L): HA 3.437 3.437 3.588 -0.151 RESID 59 (L): CA 54.847 54.847 58.221 -3.374 RESID 59 (L): CB 39.071 39.071 41.300 -2.229 RESID 60 (E): N 118.591 118.591 118.404 0.187 RESID 60 (E): HA 3.810 3.810 3.977 -0.167 RESID 60 (E): CA 56.156 56.156 59.188 -3.032 RESID 60 (E): CB 26.820 26.820 29.424 -2.604 RESID 61 (K): N 115.698 115.698 118.240 -2.542 RESID 61 (K): HA 4.029 4.029 4.232 -0.203 RESID 61 (K): CA 54.164 54.164 57.315 -3.151 RESID 61 (K): CB 29.581 29.581 32.532 -2.951 RESID 62 (Q): N 114.863 114.863 116.827 -1.964 RESID 62 (Q): HA 3.851 3.851 4.324 -0.473 RESID 62 (Q): CA 52.258 52.258 55.159 -2.901 RESID 62 (Q): CB 25.186 25.186 29.309 -4.123 RESID 63 (G): N 101.724 101.724 107.448 -5.724 RESID 63 (G): CA 41.815 41.815 44.506 -2.691 RESID 64 (E): N 118.731 118.731 121.346 -2.615 RESID 64 (E): HA 4.137 4.137 4.729 -0.592 RESID 64 (E): CA 54.598 54.598 54.383 0.215 RESID 64 (E): CB 28.312 28.312 31.483 -3.171 RESID 65 (F): N 123.366 123.366 126.207 -2.841 RESID 65 (F): HA 3.825 3.825 3.785 0.040 RESID 65 (F): CA 57.419 57.419 59.207 -1.788 RESID 65 (F): CB 36.666 36.666 39.215 -2.550 RESID 66 (K): N 125.336 125.336 125.122 0.214 RESID 66 (K): HA 4.168 4.168 4.023 0.145 RESID 66 (K): CA 53.226 53.226 55.868 -2.642 RESID 66 (K): CB 30.293 30.293 34.673 -4.380 RESID 67 (E): N 112.076 112.076 116.828 -4.752 RESID 67 (E): HA 4.069 4.069 4.017 0.052 RESID 67 (E): CA 52.907 52.907 55.620 -2.713 RESID 67 (E): CB 29.378 29.378 32.206 -2.828 RESID 68 (F): N 118.706 118.706 119.435 -0.729 RESID 68 (F): CB 38.408 38.408 41.199 -2.791 RESID 69 (G): N 112.889 112.889 109.684 3.205 RESID 69 (G): CA 41.353 41.353 44.542 -3.189 RESID 70 (K): N 122.409 122.409 120.665 1.744 RESID 70 (K): HA 4.085 4.085 4.471 -0.386 RESID 70 (K): CA 54.418 54.418 57.079 -2.661 RESID 70 (K): CB 31.197 31.197 33.508 -2.311 RESID 71 (C): N 118.509 118.509 123.568 -5.059 RESID 71 (C): HA 5.332 5.332 5.609 -0.277 RESID 71 (C): CA 54.655 54.655 56.009 -1.354 RESID 71 (C): CB 28.223 28.223 28.121 0.102 RESID 72 (T): N 120.129 120.129 121.015 -0.886 RESID 72 (T): HA 4.272 4.272 4.320 -0.048 RESID 72 (T): CA 58.652 58.652 61.446 -2.794 RESID 72 (T): CB 68.199 68.199 70.088 -1.889 RESID 73 (Y): N 122.772 122.772 125.076 -2.304 RESID 73 (Y): HA 5.034 5.034 4.743 0.291 RESID 73 (Y): CA 55.497 55.497 57.560 -2.063 RESID 73 (Y): CB 38.271 38.271 39.648 -1.377 RESID 74 (L): N 117.980 117.980 120.391 -2.411 RESID 74 (L): HA 4.466 4.466 4.590 -0.123 RESID 74 (L): CA 51.805 51.805 53.394 -1.589 RESID 74 (L): CB 42.030 42.030 44.159 -2.129 RESID 75 (G): N 105.257 105.257 107.891 -2.634 RESID 75 (G): CA 42.799 42.799 44.429 -1.631 RESID 76 (Q): N 119.071 119.071 117.137 1.934 RESID 76 (Q): HA 4.938 4.938 4.868 0.070 RESID 76 (Q): CA 52.495 52.495 55.041 -2.546 RESID 76 (Q): CB 30.498 30.498 32.383 -1.885 RESID 77 (I): N 123.550 123.550 122.893 0.657 RESID 77 (I): HA 4.992 4.992 5.139 -0.147 RESID 77 (I): CA 57.239 57.239 60.178 -2.939 RESID 77 (I): CB 36.664 36.664 39.410 -2.746 RESID 78 (K): N 127.532 127.532 127.007 0.525 RESID 78 (K): HA 4.585 4.585 4.079 0.506 RESID 78 (K): CA 52.768 52.768 58.847 -6.079 RESID 78 (K): CB 32.536 32.536 32.971 -0.435 RESID 79 (D): N 128.019 128.019 115.531 12.488 RESID 79 (D): HA 4.168 4.168 4.701 -0.533 RESID 79 (D): CA 53.258 53.258 55.687 -2.429 RESID 79 (D): CB 36.826 36.826 41.892 -5.066 RESID 80 (N): N 110.608 110.608 115.874 -5.266 RESID 80 (N): HA 4.168 4.168 4.727 -0.559 RESID 80 (N): CA 51.912 51.912 53.036 -1.124 RESID 80 (N): CB 35.506 35.506 39.402 -3.896 RESID 81 (K): N 121.116 121.116 121.527 -0.411 RESID 81 (K): HA 4.482 4.482 4.414 0.068 RESID 81 (K): CA 52.353 52.353 54.782 -2.429 RESID 81 (K): CB 32.119 32.119 33.339 -1.220 RESID 82 (K): N 119.259 119.259 124.514 -5.255 RESID 82 (K): HA 4.765 4.765 5.049 -0.284 RESID 82 (K): CA 52.722 52.722 55.741 -3.019 RESID 82 (K): CB 32.934 32.934 34.943 -2.009 RESID 83 (Y): N 118.176 118.176 120.205 -2.029 RESID 83 (Y): HA 5.275 5.275 5.009 0.266 RESID 83 (Y): CA 53.383 53.383 56.469 -3.086 RESID 83 (Y): CB 38.026 38.026 43.328 -5.302 RESID 84 (G): N 111.686 111.686 107.491 4.195 RESID 84 (G): CA 41.219 41.219 43.279 -2.060 RESID 85 (G): N 111.232 111.232 109.537 1.695 RESID 85 (G): CA 42.272 42.272 42.960 -0.688 RESID 86 (V): N 115.256 115.256 121.248 -5.992 RESID 86 (V): HA 5.127 5.127 4.632 0.495 RESID 86 (V): CA 55.741 55.741 60.987 -5.246 RESID 86 (V): CB 33.129 33.129 35.481 -2.352 RESID 87 (I): N 125.124 125.124 130.972 -5.848 RESID 87 (I): HA 5.206 5.206 4.365 0.841 RESID 87 (I): CA 57.168 57.168 61.071 -3.903 RESID 87 (I): CB 36.590 36.590 37.291 -0.701 RESID 88 (I): N 128.056 128.056 129.036 -0.980 RESID 88 (I): HA 5.146 5.146 4.558 0.588 RESID 88 (I): CA 55.356 55.356 59.544 -4.188 RESID 88 (I): CB 39.847 39.847 38.945 0.902 RESID 89 (V): N 128.326 128.326 130.482 -2.156 RESID 89 (V): HA 4.387 4.387 4.031 0.356 RESID 89 (V): CA 59.839 59.839 63.660 -3.821 RESID 89 (V): CB 30.295 30.295 32.104 -1.809 RESID 90 (V): N 128.738 128.738 128.392 0.346 RESID 90 (V): HA 4.207 4.207 4.744 -0.537 RESID 90 (V): CA 59.722 59.722 61.047 -1.325 RESID 90 (V): CB 31.537 31.537 34.347 -2.810 RESID 91 (K): N 126.004 126.004 126.977 -0.973 RESID 91 (K): HA 4.629 4.629 4.667 -0.038 RESID 91 (K): CA 52.972 52.972 55.080 -2.108 RESID 91 (K): CB 30.789 30.789 31.715 -0.926 RESID 92 (Y): N 123.932 123.932 124.302 -0.370 RESID 92 (Y): HA 4.940 4.940 4.351 0.589 RESID 92 (Y): CA 53.905 53.905 59.959 -6.054 RESID 92 (Y): CB 39.331 39.331 39.336 -0.004 RESID 93 (E): N 122.195 122.195 119.309 2.886 RESID 93 (E): HA 3.834 3.834 4.048 -0.214 RESID 93 (E): CA 57.465 57.465 58.944 -1.479 RESID 93 (E): CB 28.695 28.695 30.225 -1.530 RESID 94 (E): N 110.219 110.219 114.923 -4.704 RESID 94 (E): HA 4.440 4.440 4.603 -0.163 RESID 94 (E): CA 52.555 52.555 55.775 -3.220 RESID 94 (E): CB 26.861 26.861 31.531 -4.670 RESID 95 (G): N 106.566 106.566 107.457 -0.891 RESID 95 (G): CA 42.542 42.542 45.623 -3.081 RESID 96 (N): N 116.707 116.707 121.248 -4.541 RESID 96 (N): HA 5.720 5.720 5.715 0.005 RESID 96 (N): CA 49.003 49.003 52.039 -3.036 RESID 96 (N): CB 37.602 37.602 40.162 -2.560 RESID 97 (V): N 122.002 122.002 123.768 -1.766 RESID 97 (V): HA 4.117 4.117 4.109 0.008 RESID 97 (V): CA 58.404 58.404 61.095 -2.691 RESID 97 (V): CB 33.456 33.456 31.701 1.756 RESID 98 (N): N 124.376 124.376 127.128 -2.752 RESID 98 (N): HA 5.135 5.135 4.773 0.362 RESID 98 (N): CA 48.630 48.630 52.614 -3.984 RESID 98 (N): CB 36.031 36.031 38.196 -2.165 RESID 99 (Y): N 123.932 123.932 124.509 -0.577 RESID 99 (Y): HA 4.640 4.640 4.550 0.090 RESID 99 (Y): CA 55.468 55.468 58.411 -2.943 RESID 99 (Y): CB 38.122 38.122 37.209 0.913 RESID 100 (S): N 115.327 115.327 120.763 -5.436 RESID 100 (S): HA 5.242 5.242 4.809 0.433 RESID 100 (S): CA 53.767 53.767 57.924 -4.157 RESID 100 (S): CB 60.649 60.649 62.851 -2.202 RESID 101 (L): N 130.521 130.521 128.481 2.040 RESID 101 (L): HA 4.978 4.978 5.298 -0.320 RESID 101 (L): CA 51.756 51.756 53.514 -1.758 RESID 101 (L): CB 42.765 42.765 45.017 -2.252 RESID 102 (A): N 121.373 121.373 124.324 -2.951 RESID 102 (A): HA 4.994 4.994 5.125 -0.131 RESID 102 (A): CA 48.505 48.505 50.803 -2.298 RESID 102 (A): CB 19.355 19.355 22.873 -3.518 RESID 103 (Y): N 120.633 120.633 117.331 3.302 RESID 103 (Y): HA 5.311 5.311 5.457 -0.146 RESID 103 (Y): CA 55.519 55.519 55.977 -0.458 RESID 103 (Y): CB 42.037 42.037 40.240 1.797 RESID 104 (D): N 118.129 118.129 119.533 -1.404 RESID 104 (D): HA 5.163 5.163 4.480 0.683 RESID 104 (D): CA 49.372 49.372 52.792 -3.420 RESID 104 (D): CB 39.054 39.054 42.162 -3.108 RESID 105 (E): N 115.031 115.031 118.130 -3.099 RESID 105 (E): HA 3.624 3.624 4.334 -0.710 RESID 105 (E): CA 55.976 55.976 58.497 -2.521 RESID 105 (E): CB 27.111 27.111 29.671 -2.560 RESID 106 (D): N 119.038 119.038 117.847 1.191 RESID 107 (M): N 111.995 111.995 113.071 -1.076 RESID 107 (M): HA 4.343 4.343 4.138 0.205 RESID 107 (M): CA 51.671 51.671 54.833 -3.162 RESID 107 (M): CB 21.629 21.629 34.855 -13.226 RESID 108 (N): N 117.079 117.079 121.196 -4.117 RESID 108 (N): HA 5.111 5.111 5.043 0.068 RESID 108 (N): CA 49.519 49.519 52.626 -3.107 RESID 108 (N): CB 37.221 37.221 39.163 -1.942 RESID 109 (L): N 122.211 122.211 124.972 -2.761 RESID 109 (L): HA 4.020 4.020 4.183 -0.163 RESID 109 (L): CA 52.898 52.898 55.613 -2.715 RESID 109 (L): CB 40.774 40.774 38.699 2.075 RESID 110 (V): N 109.806 109.806 127.465 -17.659 RESID 110 (V): HA 4.551 4.551 4.289 0.262 RESID 110 (V): CA 57.276 57.276 62.683 -5.407 RESID 110 (V): CB 30.242 30.242 33.689 -3.447 RESID 111 (S): N 113.487 113.487 115.024 -1.537 RESID 111 (S): HA 4.476 4.476 4.715 -0.239 RESID 111 (S): CA 55.637 55.637 58.500 -2.863 RESID 111 (S): CB 61.288 61.288 64.789 -3.501 RESID 112 (F): N 126.988 126.988 127.588 -0.600 RESID 112 (F): HA 4.991 4.991 5.082 -0.091 RESID 112 (F): CA 55.305 55.305 57.049 -1.744 RESID 112 (F): CB 40.128 40.128 41.365 -1.237 RESID 113 (T): N 120.333 120.333 122.266 -1.933 RESID 113 (T): HA 4.775 4.775 4.635 0.140 RESID 113 (T): CA 57.888 57.888 60.481 -2.593 RESID 113 (T): CB 69.193 69.193 71.489 -2.296 N HA C CA CB H RESID 3 (I): -2.910 0.011 ----- -1.395 -0.976 ----- RESID 4 (L): -1.119 -0.058 ----- -3.130 -1.873 ----- RESID 5 (K): 3.122 0.048 ----- -3.112 -2.618 ----- RESID 6 (E): 0.457 -0.207 ----- -3.175 -2.748 ----- RESID 7 (L): -3.056 -0.323 ----- -2.270 -2.090 ----- RESID 8 (P): ----- -0.134 ----- -3.005 -3.287 ----- RESID 9 (E): 2.456 -0.080 ----- -2.531 -3.229 ----- RESID 10 (G): 2.159 ----- ----- -2.325 ----- ----- RESID 11 (F): -0.660 -0.239 ----- -1.872 -1.262 ----- RESID 12 (D): -0.526 0.044 ----- -3.263 -0.178 ----- RESID 13 (K): 0.180 -0.035 ----- -1.907 -2.034 ----- RESID 14 (E): 0.971 -0.233 ----- -2.383 -3.470 ----- RESID 15 (T): -0.118 -0.377 ----- -2.892 -3.384 ----- RESID 16 (V): -1.129 -0.889 ----- -2.102 -2.315 ----- RESID 17 (R): -0.958 -0.197 ----- -1.672 -2.584 ----- RESID 18 (K): -3.200 -0.310 ----- -1.431 -2.542 ----- RESID 19 (Q): 0.961 -0.497 ----- -0.748 -0.576 ----- RESID 20 (A): -0.326 -0.246 ----- -1.057 -3.263 ----- RESID 21 (M): -6.021 -0.238 ----- -2.425 -2.099 ----- RESID 22 (E): 0.397 -0.256 ----- -2.608 -2.202 ----- RESID 23 (D): 3.294 0.051 ----- -1.932 -2.934 ----- RESID 24 (I): 3.525 0.119 ----- -2.050 -2.411 ----- RESID 25 (E): 1.218 -0.055 ----- -1.441 -3.618 ----- RESID 26 (I): 2.009 -0.009 ----- -2.208 -2.399 ----- RESID 27 (A): -1.673 ----- ----- ----- ----- ----- RESID 28 (Q): -2.269 ----- ----- ----- -2.509 ----- RESID 29 (S): 2.937 -0.231 ----- -0.945 -2.115 ----- RESID 30 (K): -7.727 0.346 ----- -1.172 -4.227 ----- RESID 31 (D): 1.713 0.478 ----- -4.042 -3.507 ----- RESID 32 (Y): 5.660 -0.979 ----- -2.027 -2.742 ----- RESID 33 (E): -3.251 -0.814 ----- -1.013 -2.533 ----- RESID 34 (S): -0.400 -0.220 ----- -1.799 -2.978 ----- RESID 35 (W): 0.415 ----- ----- -1.625 -3.220 ----- RESID 36 (K): -1.027 -0.591 ----- -3.672 -2.572 ----- RESID 37 (S): -4.281 -0.341 ----- -2.529 -1.874 ----- RESID 38 (R): 1.834 -0.215 ----- -4.229 -5.089 ----- RESID 39 (F): -0.946 0.153 ----- -3.241 -3.057 ----- RESID 40 (T): 2.539 -0.359 ----- -1.443 -4.550 ----- RESID 41 (K): 3.048 -0.185 ----- -3.094 -2.637 ----- RESID 42 (D): -3.527 -0.026 ----- -3.813 -3.050 ----- RESID 43 (L): -0.084 0.235 ----- -5.304 -1.612 ----- RESID 44 (Q): 1.199 -0.371 ----- -1.455 -3.310 ----- RESID 45 (S): -4.079 -0.141 ----- -3.499 -3.281 ----- RESID 46 (S): -0.317 -0.104 ----- -2.253 -2.483 ----- RESID 47 (L): 0.435 0.136 ----- -3.635 -2.582 ----- RESID 48 (T): -3.861 0.223 ----- -4.658 0.281 ----- RESID 49 (E): -2.180 -1.118 ----- -3.013 -3.148 ----- RESID 50 (E): 0.168 0.064 ----- -1.674 -2.844 ----- RESID 51 (S): 1.866 -0.099 ----- -2.009 -3.119 ----- RESID 52 (Y): 9.186 ----- ----- ----- -2.457 ----- RESID 53 (D): -1.386 -0.010 ----- -2.585 -3.110 ----- RESID 54 (S): -0.819 -0.159 ----- -1.439 -3.541 ----- RESID 55 (Y): 1.684 0.080 ----- -3.896 -4.246 ----- RESID 56 (L): 2.816 -0.428 ----- -2.479 -3.180 ----- RESID 57 (K): -0.553 -0.190 ----- -2.745 -2.654 ----- RESID 58 (I): 2.022 -0.136 ----- -3.193 -2.801 ----- RESID 59 (L): 1.233 -0.151 ----- -3.374 -2.229 ----- RESID 60 (E): 0.187 -0.167 ----- -3.032 -2.604 ----- RESID 61 (K): -2.542 -0.203 ----- -3.151 -2.951 ----- RESID 62 (Q): -1.964 -0.473 ----- -2.901 -4.123 ----- RESID 63 (G): -5.724 ----- ----- -2.691 ----- ----- RESID 64 (E): -2.615 -0.592 ----- 0.215 -3.171 ----- RESID 65 (F): -2.841 0.040 ----- -1.788 -2.550 ----- RESID 66 (K): 0.214 0.145 ----- -2.642 -4.380 ----- RESID 67 (E): -4.752 0.052 ----- -2.713 -2.828 ----- RESID 68 (F): -0.729 ----- ----- ----- -2.791 ----- RESID 69 (G): 3.205 ----- ----- -3.189 ----- ----- RESID 70 (K): 1.744 -0.386 ----- -2.661 -2.311 ----- RESID 71 (C): -5.059 -0.277 ----- -1.354 0.102 ----- RESID 72 (T): -0.886 -0.048 ----- -2.794 -1.889 ----- RESID 73 (Y): -2.304 0.291 ----- -2.063 -1.377 ----- RESID 74 (L): -2.411 -0.123 ----- -1.589 -2.129 ----- RESID 75 (G): -2.634 ----- ----- -1.631 ----- ----- RESID 76 (Q): 1.934 0.070 ----- -2.546 -1.885 ----- RESID 77 (I): 0.657 -0.147 ----- -2.939 -2.746 ----- RESID 78 (K): 0.525 0.506 ----- -6.079 -0.435 ----- RESID 79 (D): 12.488 -0.533 ----- -2.429 -5.066 ----- RESID 80 (N): -5.266 -0.559 ----- -1.124 -3.896 ----- RESID 81 (K): -0.411 0.068 ----- -2.429 -1.220 ----- RESID 82 (K): -5.255 -0.284 ----- -3.019 -2.009 ----- RESID 83 (Y): -2.029 0.266 ----- -3.086 -5.302 ----- RESID 84 (G): 4.195 ----- ----- -2.060 ----- ----- RESID 85 (G): 1.695 ----- ----- -0.688 ----- ----- RESID 86 (V): -5.992 0.495 ----- -5.246 -2.352 ----- RESID 87 (I): -5.848 0.841 ----- -3.903 -0.701 ----- RESID 88 (I): -0.980 0.588 ----- -4.188 0.902 ----- RESID 89 (V): -2.156 0.356 ----- -3.821 -1.809 ----- RESID 90 (V): 0.346 -0.537 ----- -1.325 -2.810 ----- RESID 91 (K): -0.973 -0.038 ----- -2.108 -0.926 ----- RESID 92 (Y): -0.370 0.589 ----- -6.054 -0.004 ----- RESID 93 (E): 2.886 -0.214 ----- -1.479 -1.530 ----- RESID 94 (E): -4.704 -0.163 ----- -3.220 -4.670 ----- RESID 95 (G): -0.891 ----- ----- -3.081 ----- ----- RESID 96 (N): -4.541 0.005 ----- -3.036 -2.560 ----- RESID 97 (V): -1.766 0.008 ----- -2.691 1.756 ----- RESID 98 (N): -2.752 0.362 ----- -3.984 -2.165 ----- RESID 99 (Y): -0.577 0.090 ----- -2.943 0.913 ----- RESID 100 (S): -5.436 0.433 ----- -4.157 -2.202 ----- RESID 101 (L): 2.040 -0.320 ----- -1.758 -2.252 ----- RESID 102 (A): -2.951 -0.131 ----- -2.298 -3.518 ----- RESID 103 (Y): 3.302 -0.146 ----- -0.458 1.797 ----- RESID 104 (D): -1.404 0.683 ----- -3.420 -3.108 ----- RESID 105 (E): -3.099 -0.710 ----- -2.521 -2.560 ----- RESID 106 (D): 1.191 ----- ----- ----- ----- ----- RESID 107 (M): -1.076 0.205 ----- -3.162 -13.226 ----- RESID 108 (N): -4.117 0.068 ----- -3.107 -1.942 ----- RESID 109 (L): -2.761 -0.163 ----- -2.715 2.075 ----- RESID 110 (V): -17.659 0.262 ----- -5.407 -3.447 ----- RESID 111 (S): -1.537 -0.239 ----- -2.863 -3.501 ----- RESID 112 (F): -0.600 -0.091 ----- -1.744 -1.237 ----- RESID 113 (T): -1.933 0.140 ----- -2.593 -2.296 ----- DATA CS_STAT_INFO N RMS: 3.528 ppm Count: 110 Average Difference: 0.762 +/- 3.460 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 106 Average Difference: 0.069 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.855 ppm Count: 107 Average Difference: 2.626 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 3.028 ppm Count: 103 Average Difference: 2.480 +/- 1.746 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.469 -0.023 RESID 2 (E): CA 53.359 53.359 55.634 -2.275 RESID 2 (E): CB 29.108 29.108 31.383 -2.275 RESID 3 (I): N 123.144 123.144 122.713 0.431 RESID 3 (I): HA 4.358 4.358 4.338 0.020 RESID 3 (I): CA 57.727 57.727 59.964 -2.237 RESID 3 (I): CB 35.665 35.665 38.056 -2.391 RESID 4 (L): N 127.461 127.461 129.059 -1.598 RESID 4 (L): HA 4.554 4.554 4.403 0.151 RESID 4 (L): CA 51.011 51.011 55.354 -4.343 RESID 4 (L): CB 41.209 41.209 42.781 -1.571 RESID 5 (K): N 121.611 121.611 119.696 1.915 RESID 5 (K): HA 4.436 4.436 4.288 0.148 RESID 5 (K): CA 53.150 53.150 56.583 -3.433 RESID 5 (K): CB 29.359 29.359 31.864 -2.505 RESID 6 (E): N 115.825 115.825 114.242 1.583 RESID 6 (E): HA 4.269 4.269 4.510 -0.241 RESID 6 (E): CA 51.331 51.331 54.971 -3.640 RESID 6 (E): CB 29.583 29.583 31.167 -1.584 RESID 7 (L): N 118.967 118.967 122.278 -3.311 RESID 7 (L): HA 4.311 4.311 4.710 -0.399 RESID 7 (L): CA 50.182 50.182 52.892 -2.710 RESID 7 (L): CB 39.422 39.422 41.712 -2.290 RESID 8 (P): HA 4.432 4.432 4.591 -0.159 RESID 8 (P): CA 59.119 59.119 62.175 -3.057 RESID 8 (P): CB 29.306 29.306 32.392 -3.086 RESID 9 (E): N 121.059 121.059 117.411 3.648 RESID 9 (E): HA 4.033 4.033 4.090 -0.057 RESID 9 (E): CA 55.281 55.281 56.542 -1.261 RESID 9 (E): CB 26.864 26.864 29.444 -2.580 RESID 10 (G): N 112.279 112.279 108.475 3.804 RESID 10 (G): CA 42.029 42.029 45.121 -3.092 RESID 11 (F): N 117.612 117.612 119.334 -1.722 RESID 11 (F): HA 4.660 4.660 4.866 -0.206 RESID 11 (F): CA 54.280 54.280 56.034 -1.754 RESID 11 (F): CB 39.721 39.721 41.026 -1.305 RESID 12 (D): N 121.568 121.568 119.716 1.852 RESID 12 (D): HA 4.875 4.875 4.811 0.064 RESID 12 (D): CA 49.676 49.676 53.065 -3.389 RESID 12 (D): CB 42.307 42.307 43.752 -1.445 RESID 13 (K): N 125.770 125.770 124.824 0.946 RESID 13 (K): HA 3.294 3.294 3.499 -0.205 RESID 13 (K): CA 58.046 58.046 59.320 -1.274 RESID 13 (K): CB 30.216 30.216 32.436 -2.220 RESID 14 (E): N 118.590 118.590 117.579 1.011 RESID 14 (E): HA 4.090 4.090 4.387 -0.297 RESID 14 (E): CA 56.364 56.364 58.653 -2.289 RESID 14 (E): CB 26.479 26.479 29.570 -3.091 RESID 15 (T): N 118.372 118.372 118.304 0.068 RESID 15 (T): HA 3.737 3.737 4.061 -0.324 RESID 15 (T): CA 63.974 63.974 66.903 -2.929 RESID 15 (T): CB 65.565 65.565 69.032 -3.467 RESID 16 (V): N 121.083 121.083 121.930 -0.847 RESID 16 (V): HA 3.329 3.329 4.085 -0.755 RESID 16 (V): CA 64.214 64.214 66.635 -2.421 RESID 16 (V): CB 29.011 29.011 31.705 -2.694 RESID 17 (R): N 119.409 119.409 119.684 -0.275 RESID 17 (R): HA 3.737 3.737 4.068 -0.331 RESID 17 (R): CA 58.049 58.049 59.395 -1.346 RESID 17 (R): CB 27.401 27.401 30.198 -2.797 RESID 18 (K): N 116.168 116.168 118.694 -2.526 RESID 18 (K): HA 3.800 3.800 3.984 -0.184 RESID 18 (K): CA 57.031 57.031 59.468 -2.437 RESID 18 (K): CB 29.801 29.801 32.220 -2.419 RESID 19 (Q): N 120.008 120.008 118.336 1.672 RESID 19 (Q): HA 3.767 3.767 4.051 -0.284 RESID 19 (Q): CA 54.492 54.492 58.149 -3.657 RESID 19 (Q): CB 26.490 26.490 28.250 -1.760 RESID 20 (A): N 122.405 122.405 120.716 1.689 RESID 20 (A): HA 4.404 4.404 4.373 0.031 RESID 20 (A): CA 52.036 52.036 54.410 -2.374 RESID 20 (A): CB 16.407 16.407 18.267 -1.860 RESID 21 (M): N 115.042 115.042 118.216 -3.174 RESID 21 (M): HA 3.354 3.354 3.519 -0.165 RESID 21 (M): CA 56.861 56.861 58.922 -2.061 RESID 21 (M): CB 30.538 30.538 32.256 -1.718 RESID 22 (E): N 118.882 118.882 118.910 -0.028 RESID 22 (E): HA 3.923 3.923 4.237 -0.314 RESID 22 (E): CA 56.675 56.675 58.941 -2.266 RESID 22 (E): CB 26.613 26.613 28.891 -2.278 RESID 23 (D): N 122.549 122.549 119.833 2.716 RESID 23 (D): HA 4.658 4.658 4.149 0.509 RESID 23 (D): CA 55.053 55.053 57.105 -2.052 RESID 23 (D): CB 37.479 37.479 40.351 -2.872 RESID 24 (I): N 123.580 123.580 118.996 4.584 RESID 24 (I): HA 3.678 3.678 3.578 0.100 RESID 24 (I): CA 63.201 63.201 64.909 -1.708 RESID 24 (I): CB 35.138 35.138 37.648 -2.510 RESID 25 (E): N 120.591 120.591 119.465 1.126 RESID 25 (E): HA 3.885 3.885 4.017 -0.132 RESID 25 (E): CA 57.824 57.824 59.508 -1.684 RESID 25 (E): CB 25.883 25.883 29.291 -3.408 RESID 26 (I): N 121.350 121.350 118.220 3.130 RESID 26 (I): HA 3.718 3.718 3.798 -0.080 RESID 26 (I): CA 62.881 62.881 64.445 -1.565 RESID 26 (I): CB 35.324 35.324 37.463 -2.139 RESID 27 (A): N 120.204 120.204 121.914 -1.710 RESID 28 (Q): N 114.627 114.627 117.534 -2.907 RESID 28 (Q): CB 26.380 26.380 28.383 -2.003 RESID 29 (S): N 115.031 115.031 114.223 0.808 RESID 29 (S): HA 4.260 4.260 4.520 -0.260 RESID 29 (S): CA 57.768 57.768 58.795 -1.027 RESID 29 (S): CB 61.367 61.367 63.646 -2.279 RESID 30 (K): N 112.834 112.834 120.852 -8.018 RESID 30 (K): HA 4.228 4.228 3.957 0.271 RESID 30 (K): CA 56.103 56.103 57.166 -1.063 RESID 30 (K): CB 26.478 26.478 30.509 -4.030 RESID 31 (D): N 121.067 121.067 119.945 1.122 RESID 31 (D): HA 4.877 4.877 4.439 0.438 RESID 31 (D): CA 49.742 49.742 54.562 -4.819 RESID 31 (D): CB 38.652 38.652 41.684 -3.032 RESID 32 (Y): N 126.671 126.671 121.796 4.875 RESID 32 (Y): HA 3.311 3.311 4.332 -1.021 RESID 32 (Y): CA 57.951 57.951 59.669 -1.718 RESID 32 (Y): CB 36.158 36.158 39.044 -2.886 RESID 33 (E): N 115.884 115.884 118.981 -3.097 RESID 33 (E): HA 3.442 3.442 4.242 -0.800 RESID 33 (E): CA 56.757 56.757 58.599 -1.842 RESID 33 (E): CB 26.095 26.095 28.608 -2.513 RESID 34 (S): N 116.060 116.060 116.135 -0.075 RESID 34 (S): HA 4.026 4.026 4.252 -0.226 RESID 34 (S): CA 58.953 58.953 60.776 -1.823 RESID 34 (S): CB 59.683 59.683 63.070 -3.387 RESID 35 (W): N 123.977 123.977 122.195 1.782 RESID 35 (W): CA 57.894 57.894 59.120 -1.226 RESID 35 (W): CB 25.531 25.531 29.645 -4.114 RESID 36 (K): N 117.633 117.633 120.391 -2.758 RESID 36 (K): HA 3.128 3.128 4.059 -0.931 RESID 36 (K): CA 55.998 55.998 60.346 -4.348 RESID 36 (K): CB 29.304 29.304 32.350 -3.046 RESID 37 (S): N 109.835 109.835 112.055 -2.220 RESID 37 (S): HA 3.989 3.989 4.350 -0.361 RESID 37 (S): CA 57.765 57.765 60.228 -2.463 RESID 37 (S): CB 60.606 60.606 62.754 -2.148 RESID 38 (R): N 119.946 119.946 119.653 0.293 RESID 38 (R): HA 4.144 4.144 4.359 -0.215 RESID 38 (R): CA 51.208 51.208 56.189 -4.981 RESID 38 (R): CB 25.717 25.717 31.017 -5.300 RESID 39 (F): N 117.529 117.529 117.385 0.144 RESID 39 (F): HA 4.855 4.855 4.831 0.024 RESID 39 (F): CA 54.234 54.234 57.647 -3.413 RESID 39 (F): CB 37.547 37.547 41.220 -3.673 RESID 40 (T): N 113.296 113.296 113.313 -0.017 RESID 40 (T): HA 3.991 3.991 4.457 -0.466 RESID 40 (T): CA 59.704 59.704 61.180 -1.476 RESID 40 (T): CB 66.175 66.175 70.370 -4.195 RESID 41 (K): N 124.924 124.924 121.692 3.232 RESID 41 (K): HA 3.713 3.713 3.966 -0.253 RESID 41 (K): CA 57.650 57.650 59.942 -2.292 RESID 41 (K): CB 29.363 29.363 31.532 -2.169 RESID 42 (D): N 116.255 116.255 118.780 -2.525 RESID 42 (D): HA 4.343 4.343 4.398 -0.055 RESID 42 (D): CA 53.841 53.841 57.440 -3.599 RESID 42 (D): CB 37.703 37.703 40.914 -3.211 RESID 43 (L): N 119.134 119.134 118.890 0.244 RESID 43 (L): HA 4.320 4.320 4.074 0.246 RESID 43 (L): CA 52.423 52.423 57.580 -5.157 RESID 43 (L): CB 40.023 40.023 41.595 -1.572 RESID 44 (Q): N 119.455 119.455 119.661 -0.206 RESID 44 (Q): HA 3.466 3.466 3.813 -0.347 RESID 44 (Q): CA 57.437 57.437 59.337 -1.900 RESID 44 (Q): CB 25.394 25.394 28.587 -3.193 RESID 45 (S): N 110.605 110.605 113.877 -3.272 RESID 45 (S): HA 4.211 4.211 4.328 -0.117 RESID 45 (S): CA 57.621 57.621 60.604 -2.983 RESID 45 (S): CB 60.094 60.094 62.892 -2.797 RESID 46 (S): N 115.075 115.075 114.697 0.378 RESID 46 (S): HA 4.473 4.473 4.554 -0.081 RESID 46 (S): CA 55.739 55.739 57.675 -1.936 RESID 46 (S): CB 61.628 61.628 64.397 -2.769 RESID 47 (L): N 124.984 124.984 125.070 -0.086 RESID 47 (L): HA 4.334 4.334 4.071 0.263 RESID 47 (L): CA 52.040 52.040 55.320 -3.280 RESID 47 (L): CB 39.810 39.810 42.103 -2.293 RESID 48 (T): N 111.152 111.152 115.199 -4.047 RESID 48 (T): HA 4.665 4.665 4.390 0.275 RESID 48 (T): CA 56.718 56.718 60.865 -4.147 RESID 48 (T): CB 69.103 69.103 69.087 0.016 RESID 49 (E): N 124.552 124.552 126.656 -2.104 RESID 49 (E): HA 3.194 3.194 3.997 -0.803 RESID 49 (E): CA 56.770 56.770 59.178 -2.408 RESID 49 (E): CB 26.148 26.148 29.346 -3.198 RESID 50 (E): N 118.615 118.615 119.465 -0.850 RESID 50 (E): HA 4.000 4.000 3.804 0.196 RESID 50 (E): CA 57.357 57.357 59.093 -1.736 RESID 50 (E): CB 26.511 26.511 29.233 -2.722 RESID 51 (S): N 116.380 116.380 114.579 1.801 RESID 51 (S): HA 4.256 4.256 4.128 0.128 RESID 51 (S): CA 58.825 58.825 61.809 -2.984 RESID 51 (S): CB 59.884 59.884 62.693 -2.809 RESID 52 (Y): N 125.611 125.611 118.423 7.188 RESID 52 (Y): CB 36.647 36.647 37.313 -0.666 RESID 53 (D): N 119.653 119.653 119.363 0.290 RESID 53 (D): HA 4.115 4.115 3.992 0.123 RESID 53 (D): CA 54.553 54.553 57.085 -2.532 RESID 53 (D): CB 37.477 37.477 40.430 -2.953 RESID 54 (S): N 114.883 114.883 114.845 0.038 RESID 54 (S): HA 3.946 3.946 4.135 -0.189 RESID 54 (S): CA 59.741 59.741 61.108 -1.367 RESID 54 (S): CB 59.750 59.750 63.327 -3.577 RESID 55 (Y): N 123.933 123.933 120.570 3.363 RESID 55 (Y): HA 4.361 4.361 4.389 -0.028 RESID 55 (Y): CA 57.213 57.213 58.112 -0.899 RESID 55 (Y): CB 34.024 34.024 36.810 -2.786 RESID 56 (L): N 119.758 119.758 121.267 -1.509 RESID 56 (L): HA 3.252 3.252 4.143 -0.891 RESID 56 (L): CA 54.681 54.681 57.626 -2.945 RESID 56 (L): CB 38.151 38.151 41.313 -3.162 RESID 57 (K): N 118.487 118.487 118.297 0.190 RESID 57 (K): HA 3.852 3.852 4.183 -0.331 RESID 57 (K): CA 56.090 56.090 58.223 -2.133 RESID 57 (K): CB 29.683 29.683 32.247 -2.564 RESID 58 (I): N 120.887 120.887 119.438 1.449 RESID 58 (I): HA 3.591 3.591 3.862 -0.271 RESID 58 (I): CA 61.366 61.366 63.776 -2.410 RESID 58 (I): CB 35.144 35.144 38.046 -2.902 RESID 59 (L): N 122.273 122.273 122.243 0.030 RESID 59 (L): HA 3.437 3.437 3.855 -0.418 RESID 59 (L): CA 54.847 54.847 58.274 -3.427 RESID 59 (L): CB 39.071 39.071 41.706 -2.635 RESID 60 (E): N 118.591 118.591 117.213 1.378 RESID 60 (E): HA 3.810 3.810 4.055 -0.245 RESID 60 (E): CA 56.156 56.156 59.017 -2.861 RESID 60 (E): CB 26.820 26.820 29.499 -2.679 RESID 61 (K): N 115.698 115.698 117.879 -2.181 RESID 61 (K): HA 4.029 4.029 4.226 -0.197 RESID 61 (K): CA 54.164 54.164 57.735 -3.571 RESID 61 (K): CB 29.581 29.581 32.834 -3.253 RESID 62 (Q): N 114.863 114.863 115.348 -0.485 RESID 62 (Q): HA 3.851 3.851 4.605 -0.754 RESID 62 (Q): CA 52.258 52.258 54.669 -2.411 RESID 62 (Q): CB 25.186 25.186 29.380 -4.194 RESID 63 (G): N 101.724 101.724 110.195 -8.471 RESID 63 (G): CA 41.815 41.815 45.626 -3.811 RESID 64 (E): N 118.731 118.731 119.220 -0.489 RESID 64 (E): HA 4.137 4.137 4.671 -0.534 RESID 64 (E): CA 54.598 54.598 54.382 0.216 RESID 64 (E): CB 28.312 28.312 33.991 -5.679 RESID 65 (F): N 123.366 123.366 122.087 1.279 RESID 65 (F): HA 3.825 3.825 4.349 -0.524 RESID 65 (F): CA 57.419 57.419 59.929 -2.510 RESID 65 (F): CB 36.666 36.666 39.265 -2.599 RESID 66 (K): N 125.336 125.336 125.790 -0.454 RESID 66 (K): HA 4.168 4.168 3.981 0.187 RESID 66 (K): CA 53.226 53.226 55.857 -2.631 RESID 66 (K): CB 30.293 30.293 34.350 -4.057 RESID 67 (E): N 112.076 112.076 118.415 -6.339 RESID 67 (E): HA 4.069 4.069 4.187 -0.118 RESID 67 (E): CA 52.907 52.907 55.423 -2.516 RESID 67 (E): CB 29.378 29.378 32.490 -3.112 RESID 68 (F): N 118.706 118.706 121.000 -2.294 RESID 68 (F): CB 38.408 38.408 41.304 -2.896 RESID 69 (G): N 112.889 112.889 109.805 3.084 RESID 69 (G): CA 41.353 41.353 44.510 -3.157 RESID 70 (K): N 122.409 122.409 121.209 1.200 RESID 70 (K): HA 4.085 4.085 4.482 -0.397 RESID 70 (K): CA 54.418 54.418 57.081 -2.663 RESID 70 (K): CB 31.197 31.197 33.492 -2.296 RESID 71 (C): N 118.509 118.509 124.138 -5.629 RESID 71 (C): HA 5.332 5.332 5.365 -0.033 RESID 71 (C): CA 54.655 54.655 56.687 -2.032 RESID 71 (C): CB 28.223 28.223 29.571 -1.348 RESID 72 (T): N 120.129 120.129 122.383 -2.254 RESID 72 (T): HA 4.272 4.272 4.469 -0.197 RESID 72 (T): CA 58.652 58.652 61.628 -2.976 RESID 72 (T): CB 68.199 68.199 69.836 -1.637 RESID 73 (Y): N 122.772 122.772 126.588 -3.816 RESID 73 (Y): HA 5.034 5.034 4.902 0.132 RESID 73 (Y): CA 55.497 55.497 58.007 -2.510 RESID 73 (Y): CB 38.271 38.271 39.458 -1.187 RESID 74 (L): N 117.980 117.980 119.853 -1.873 RESID 74 (L): HA 4.466 4.466 4.885 -0.419 RESID 74 (L): CA 51.805 51.805 53.718 -1.913 RESID 74 (L): CB 42.030 42.030 46.484 -4.454 RESID 75 (G): N 105.257 105.257 106.852 -1.595 RESID 75 (G): CA 42.799 42.799 44.013 -1.214 RESID 76 (Q): N 119.071 119.071 115.824 3.247 RESID 76 (Q): HA 4.938 4.938 5.056 -0.118 RESID 76 (Q): CA 52.495 52.495 54.862 -2.367 RESID 76 (Q): CB 30.498 30.498 32.906 -2.408 RESID 77 (I): N 123.550 123.550 121.510 2.040 RESID 77 (I): HA 4.992 4.992 5.287 -0.295 RESID 77 (I): CA 57.239 57.239 60.325 -3.086 RESID 77 (I): CB 36.664 36.664 40.713 -4.049 RESID 78 (K): N 127.532 127.532 128.215 -0.683 RESID 78 (K): HA 4.585 4.585 4.450 0.135 RESID 78 (K): CA 52.768 52.768 58.360 -5.592 RESID 78 (K): CB 32.536 32.536 33.443 -0.907 RESID 79 (D): N 128.019 128.019 117.796 10.223 RESID 79 (D): HA 4.168 4.168 4.785 -0.617 RESID 79 (D): CA 53.258 53.258 55.236 -1.978 RESID 79 (D): CB 36.826 36.826 41.757 -4.931 RESID 80 (N): N 110.608 110.608 117.266 -6.658 RESID 80 (N): HA 4.168 4.168 4.864 -0.696 RESID 80 (N): CA 51.912 51.912 53.296 -1.384 RESID 80 (N): CB 35.506 35.506 40.054 -4.548 RESID 81 (K): N 121.116 121.116 120.341 0.775 RESID 81 (K): HA 4.482 4.482 4.405 0.077 RESID 81 (K): CA 52.353 52.353 54.919 -2.566 RESID 81 (K): CB 32.119 32.119 33.602 -1.483 RESID 82 (K): N 119.259 119.259 122.552 -3.293 RESID 82 (K): HA 4.765 4.765 5.342 -0.577 RESID 82 (K): CA 52.722 52.722 54.885 -2.163 RESID 82 (K): CB 32.934 32.934 35.449 -2.514 RESID 83 (Y): N 118.176 118.176 119.589 -1.413 RESID 83 (Y): HA 5.275 5.275 4.844 0.431 RESID 83 (Y): CA 53.383 53.383 56.648 -3.265 RESID 83 (Y): CB 38.026 38.026 42.712 -4.686 RESID 84 (G): N 111.686 111.686 108.546 3.140 RESID 84 (G): CA 41.219 41.219 42.999 -1.780 RESID 85 (G): N 111.232 111.232 110.662 0.570 RESID 85 (G): CA 42.272 42.272 42.812 -0.540 RESID 86 (V): N 115.256 115.256 120.914 -5.658 RESID 86 (V): HA 5.127 5.127 4.918 0.209 RESID 86 (V): CA 55.741 55.741 60.388 -4.647 RESID 86 (V): CB 33.129 33.129 34.842 -1.713 RESID 87 (I): N 125.124 125.124 130.193 -5.069 RESID 87 (I): HA 5.206 5.206 4.450 0.756 RESID 87 (I): CA 57.168 57.168 60.682 -3.514 RESID 87 (I): CB 36.590 36.590 37.528 -0.938 RESID 88 (I): N 128.056 128.056 128.838 -0.782 RESID 88 (I): HA 5.146 5.146 4.426 0.720 RESID 88 (I): CA 55.356 55.356 59.599 -4.243 RESID 88 (I): CB 39.847 39.847 39.491 0.356 RESID 89 (V): N 128.326 128.326 130.239 -1.913 RESID 89 (V): HA 4.387 4.387 4.052 0.335 RESID 89 (V): CA 59.839 59.839 63.657 -3.818 RESID 89 (V): CB 30.295 30.295 31.786 -1.491 RESID 90 (V): N 128.738 128.738 129.027 -0.289 RESID 90 (V): HA 4.207 4.207 4.656 -0.449 RESID 90 (V): CA 59.722 59.722 60.728 -1.006 RESID 90 (V): CB 31.537 31.537 32.983 -1.446 RESID 91 (K): N 126.004 126.004 129.201 -3.197 RESID 91 (K): HA 4.629 4.629 4.778 -0.149 RESID 91 (K): CA 52.972 52.972 55.555 -2.583 RESID 91 (K): CB 30.789 30.789 31.824 -1.035 RESID 92 (Y): N 123.932 123.932 125.135 -1.203 RESID 92 (Y): HA 4.940 4.940 4.606 0.334 RESID 92 (Y): CA 53.905 53.905 58.313 -4.408 RESID 92 (Y): CB 39.331 39.331 39.233 0.098 RESID 93 (E): N 122.195 122.195 118.588 3.607 RESID 93 (E): HA 3.834 3.834 4.245 -0.411 RESID 93 (E): CA 57.465 57.465 58.673 -1.208 RESID 93 (E): CB 28.695 28.695 30.102 -1.407 RESID 94 (E): N 110.219 110.219 116.360 -6.141 RESID 94 (E): HA 4.440 4.440 4.599 -0.159 RESID 94 (E): CA 52.555 52.555 55.981 -3.426 RESID 94 (E): CB 26.861 26.861 31.421 -4.560 RESID 95 (G): N 106.566 106.566 107.442 -0.876 RESID 95 (G): CA 42.542 42.542 45.546 -3.004 RESID 96 (N): N 116.707 116.707 120.667 -3.960 RESID 96 (N): HA 5.720 5.720 5.908 -0.188 RESID 96 (N): CA 49.003 49.003 52.069 -3.066 RESID 96 (N): CB 37.602 37.602 40.703 -3.101 RESID 97 (V): N 122.002 122.002 124.392 -2.390 RESID 97 (V): HA 4.117 4.117 4.201 -0.084 RESID 97 (V): CA 58.404 58.404 60.786 -2.382 RESID 97 (V): CB 33.456 33.456 34.301 -0.845 RESID 98 (N): N 124.376 124.376 127.032 -2.656 RESID 98 (N): HA 5.135 5.135 4.968 0.167 RESID 98 (N): CA 48.630 48.630 52.876 -4.246 RESID 98 (N): CB 36.031 36.031 38.791 -2.760 RESID 99 (Y): N 123.932 123.932 125.906 -1.974 RESID 99 (Y): HA 4.640 4.640 4.437 0.203 RESID 99 (Y): CA 55.468 55.468 58.684 -3.216 RESID 99 (Y): CB 38.122 38.122 37.535 0.588 RESID 100 (S): N 115.327 115.327 121.171 -5.844 RESID 100 (S): HA 5.242 5.242 4.472 0.770 RESID 100 (S): CA 53.767 53.767 59.188 -5.421 RESID 100 (S): CB 60.649 60.649 62.010 -1.361 RESID 101 (L): N 130.521 130.521 126.872 3.649 RESID 101 (L): HA 4.978 4.978 5.008 -0.030 RESID 101 (L): CA 51.756 51.756 53.833 -2.077 RESID 101 (L): CB 42.765 42.765 43.726 -0.961 RESID 102 (A): N 121.373 121.373 125.144 -3.771 RESID 102 (A): HA 4.994 4.994 5.257 -0.263 RESID 102 (A): CA 48.505 48.505 50.461 -1.956 RESID 102 (A): CB 19.355 19.355 22.914 -3.559 RESID 103 (Y): N 120.633 120.633 118.782 1.851 RESID 103 (Y): HA 5.311 5.311 5.594 -0.283 RESID 103 (Y): CA 55.519 55.519 55.210 0.309 RESID 103 (Y): CB 42.037 42.037 40.563 1.474 RESID 104 (D): N 118.129 118.129 119.885 -1.756 RESID 104 (D): HA 5.163 5.163 4.830 0.333 RESID 104 (D): CA 49.372 49.372 53.182 -3.810 RESID 104 (D): CB 39.054 39.054 43.638 -4.584 RESID 105 (E): N 115.031 115.031 119.732 -4.701 RESID 105 (E): HA 3.624 3.624 4.252 -0.628 RESID 105 (E): CA 55.976 55.976 58.706 -2.730 RESID 105 (E): CB 27.111 27.111 29.690 -2.579 RESID 106 (D): N 119.038 119.038 119.703 -0.665 RESID 107 (M): N 111.995 111.995 111.904 0.091 RESID 107 (M): HA 4.343 4.343 4.190 0.153 RESID 107 (M): CA 51.671 51.671 56.246 -4.575 RESID 107 (M): CB 21.629 21.629 33.405 -11.776 RESID 108 (N): N 117.079 117.079 120.517 -3.438 RESID 108 (N): HA 5.111 5.111 5.022 0.089 RESID 108 (N): CA 49.519 49.519 52.667 -3.148 RESID 108 (N): CB 37.221 37.221 39.295 -2.074 RESID 109 (L): N 122.211 122.211 123.618 -1.407 RESID 109 (L): HA 4.020 4.020 4.346 -0.326 RESID 109 (L): CA 52.898 52.898 55.848 -2.950 RESID 109 (L): CB 40.774 40.774 39.143 1.631 RESID 110 (V): N 109.806 109.806 127.412 -17.606 RESID 110 (V): HA 4.551 4.551 4.329 0.222 RESID 110 (V): CA 57.276 57.276 62.697 -5.421 RESID 110 (V): CB 30.242 30.242 33.586 -3.344 RESID 111 (S): N 113.487 113.487 115.703 -2.216 RESID 111 (S): HA 4.476 4.476 4.694 -0.218 RESID 111 (S): CA 55.637 55.637 58.260 -2.623 RESID 111 (S): CB 61.288 61.288 64.654 -3.366 RESID 112 (F): N 126.988 126.988 127.532 -0.544 RESID 112 (F): HA 4.991 4.991 5.080 -0.089 RESID 112 (F): CA 55.305 55.305 57.081 -1.776 RESID 112 (F): CB 40.128 40.128 40.726 -0.598 RESID 113 (T): N 120.333 120.333 121.857 -1.524 RESID 113 (T): HA 4.775 4.775 4.445 0.330 RESID 113 (T): CA 57.888 57.888 60.533 -2.645 RESID 113 (T): CB 69.193 69.193 71.549 -2.356 N HA C CA CB H RESID 3 (I): 0.431 0.020 ----- -2.237 -2.391 ----- RESID 4 (L): -1.598 0.151 ----- -4.343 -1.571 ----- RESID 5 (K): 1.915 0.148 ----- -3.433 -2.505 ----- RESID 6 (E): 1.583 -0.241 ----- -3.640 -1.584 ----- RESID 7 (L): -3.311 -0.399 ----- -2.710 -2.290 ----- RESID 8 (P): ----- -0.159 ----- -3.057 -3.086 ----- RESID 9 (E): 3.648 -0.057 ----- -1.261 -2.580 ----- RESID 10 (G): 3.804 ----- ----- -3.092 ----- ----- RESID 11 (F): -1.722 -0.206 ----- -1.754 -1.305 ----- RESID 12 (D): 1.852 0.064 ----- -3.389 -1.445 ----- RESID 13 (K): 0.946 -0.205 ----- -1.274 -2.220 ----- RESID 14 (E): 1.011 -0.297 ----- -2.289 -3.091 ----- RESID 15 (T): 0.068 -0.324 ----- -2.929 -3.467 ----- RESID 16 (V): -0.847 -0.755 ----- -2.421 -2.694 ----- RESID 17 (R): -0.275 -0.331 ----- -1.346 -2.797 ----- RESID 18 (K): -2.526 -0.184 ----- -2.437 -2.419 ----- RESID 19 (Q): 1.672 -0.284 ----- -3.657 -1.760 ----- RESID 20 (A): 1.689 0.031 ----- -2.374 -1.860 ----- RESID 21 (M): -3.174 -0.165 ----- -2.061 -1.718 ----- RESID 22 (E): -0.028 -0.314 ----- -2.266 -2.278 ----- RESID 23 (D): 2.716 0.509 ----- -2.052 -2.872 ----- RESID 24 (I): 4.584 0.100 ----- -1.708 -2.510 ----- RESID 25 (E): 1.126 -0.132 ----- -1.684 -3.408 ----- RESID 26 (I): 3.130 -0.080 ----- -1.565 -2.139 ----- RESID 27 (A): -1.710 ----- ----- ----- ----- ----- RESID 28 (Q): -2.907 ----- ----- ----- -2.003 ----- RESID 29 (S): 0.808 -0.260 ----- -1.027 -2.279 ----- RESID 30 (K): -8.018 0.271 ----- -1.063 -4.030 ----- RESID 31 (D): 1.122 0.438 ----- -4.819 -3.032 ----- RESID 32 (Y): 4.875 -1.021 ----- -1.718 -2.886 ----- RESID 33 (E): -3.097 -0.800 ----- -1.842 -2.513 ----- RESID 34 (S): -0.075 -0.226 ----- -1.823 -3.387 ----- RESID 35 (W): 1.782 ----- ----- -1.226 -4.114 ----- RESID 36 (K): -2.758 -0.931 ----- -4.348 -3.046 ----- RESID 37 (S): -2.220 -0.361 ----- -2.463 -2.148 ----- RESID 38 (R): 0.293 -0.215 ----- -4.981 -5.300 ----- RESID 39 (F): 0.144 0.024 ----- -3.413 -3.673 ----- RESID 40 (T): -0.017 -0.466 ----- -1.476 -4.195 ----- RESID 41 (K): 3.232 -0.253 ----- -2.292 -2.169 ----- RESID 42 (D): -2.525 -0.055 ----- -3.599 -3.211 ----- RESID 43 (L): 0.244 0.246 ----- -5.157 -1.572 ----- RESID 44 (Q): -0.206 -0.347 ----- -1.900 -3.193 ----- RESID 45 (S): -3.272 -0.117 ----- -2.983 -2.797 ----- RESID 46 (S): 0.378 -0.081 ----- -1.936 -2.769 ----- RESID 47 (L): -0.086 0.263 ----- -3.280 -2.293 ----- RESID 48 (T): -4.047 0.275 ----- -4.147 0.016 ----- RESID 49 (E): -2.104 -0.803 ----- -2.408 -3.198 ----- RESID 50 (E): -0.850 0.196 ----- -1.736 -2.722 ----- RESID 51 (S): 1.801 0.128 ----- -2.984 -2.809 ----- RESID 52 (Y): 7.188 ----- ----- ----- -0.666 ----- RESID 53 (D): 0.290 0.123 ----- -2.532 -2.953 ----- RESID 54 (S): 0.038 -0.189 ----- -1.367 -3.577 ----- RESID 55 (Y): 3.363 -0.028 ----- -0.899 -2.786 ----- RESID 56 (L): -1.509 -0.891 ----- -2.945 -3.162 ----- RESID 57 (K): 0.190 -0.331 ----- -2.133 -2.564 ----- RESID 58 (I): 1.449 -0.271 ----- -2.410 -2.902 ----- RESID 59 (L): 0.030 -0.418 ----- -3.427 -2.635 ----- RESID 60 (E): 1.378 -0.245 ----- -2.861 -2.679 ----- RESID 61 (K): -2.181 -0.197 ----- -3.571 -3.253 ----- RESID 62 (Q): -0.485 -0.754 ----- -2.411 -4.194 ----- RESID 63 (G): -8.471 ----- ----- -3.811 ----- ----- RESID 64 (E): -0.489 -0.534 ----- 0.216 -5.679 ----- RESID 65 (F): 1.279 -0.524 ----- -2.510 -2.599 ----- RESID 66 (K): -0.454 0.187 ----- -2.631 -4.057 ----- RESID 67 (E): -6.339 -0.118 ----- -2.516 -3.112 ----- RESID 68 (F): -2.294 ----- ----- ----- -2.896 ----- RESID 69 (G): 3.084 ----- ----- -3.157 ----- ----- RESID 70 (K): 1.200 -0.397 ----- -2.663 -2.296 ----- RESID 71 (C): -5.629 -0.033 ----- -2.032 -1.348 ----- RESID 72 (T): -2.254 -0.197 ----- -2.976 -1.637 ----- RESID 73 (Y): -3.816 0.132 ----- -2.510 -1.187 ----- RESID 74 (L): -1.873 -0.419 ----- -1.913 -4.454 ----- RESID 75 (G): -1.595 ----- ----- -1.214 ----- ----- RESID 76 (Q): 3.247 -0.118 ----- -2.367 -2.408 ----- RESID 77 (I): 2.040 -0.295 ----- -3.086 -4.049 ----- RESID 78 (K): -0.683 0.135 ----- -5.592 -0.907 ----- RESID 79 (D): 10.223 -0.617 ----- -1.978 -4.931 ----- RESID 80 (N): -6.658 -0.696 ----- -1.384 -4.548 ----- RESID 81 (K): 0.775 0.077 ----- -2.566 -1.483 ----- RESID 82 (K): -3.293 -0.577 ----- -2.163 -2.514 ----- RESID 83 (Y): -1.413 0.431 ----- -3.265 -4.686 ----- RESID 84 (G): 3.140 ----- ----- -1.780 ----- ----- RESID 85 (G): 0.570 ----- ----- -0.540 ----- ----- RESID 86 (V): -5.658 0.209 ----- -4.647 -1.713 ----- RESID 87 (I): -5.069 0.756 ----- -3.514 -0.938 ----- RESID 88 (I): -0.782 0.720 ----- -4.243 0.356 ----- RESID 89 (V): -1.913 0.335 ----- -3.818 -1.491 ----- RESID 90 (V): -0.289 -0.449 ----- -1.006 -1.446 ----- RESID 91 (K): -3.197 -0.149 ----- -2.583 -1.035 ----- RESID 92 (Y): -1.203 0.334 ----- -4.408 0.098 ----- RESID 93 (E): 3.607 -0.411 ----- -1.208 -1.407 ----- RESID 94 (E): -6.141 -0.159 ----- -3.426 -4.560 ----- RESID 95 (G): -0.876 ----- ----- -3.004 ----- ----- RESID 96 (N): -3.960 -0.188 ----- -3.066 -3.101 ----- RESID 97 (V): -2.390 -0.084 ----- -2.382 -0.845 ----- RESID 98 (N): -2.656 0.167 ----- -4.246 -2.760 ----- RESID 99 (Y): -1.974 0.203 ----- -3.216 0.588 ----- RESID 100 (S): -5.844 0.770 ----- -5.421 -1.361 ----- RESID 101 (L): 3.649 -0.030 ----- -2.077 -0.961 ----- RESID 102 (A): -3.771 -0.263 ----- -1.956 -3.559 ----- RESID 103 (Y): 1.851 -0.283 ----- 0.309 1.474 ----- RESID 104 (D): -1.756 0.333 ----- -3.810 -4.584 ----- RESID 105 (E): -4.701 -0.628 ----- -2.730 -2.579 ----- RESID 106 (D): -0.665 ----- ----- ----- ----- ----- RESID 107 (M): 0.091 0.153 ----- -4.575 -11.776 ----- RESID 108 (N): -3.438 0.089 ----- -3.148 -2.074 ----- RESID 109 (L): -1.407 -0.326 ----- -2.950 1.631 ----- RESID 110 (V): -17.606 0.222 ----- -5.421 -3.344 ----- RESID 111 (S): -2.216 -0.218 ----- -2.623 -3.366 ----- RESID 112 (F): -0.544 -0.089 ----- -1.776 -0.598 ----- RESID 113 (T): -1.524 0.330 ----- -2.645 -2.356 ----- DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 110 Average Difference: 0.753 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 106 Average Difference: 0.097 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.897 ppm Count: 107 Average Difference: 2.658 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 3.013 ppm Count: 103 Average Difference: 2.558 +/- 1.599 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.568 -0.122 RESID 2 (E): CA 53.359 53.359 54.963 -1.604 RESID 2 (E): CB 29.108 29.108 31.653 -2.545 RESID 3 (I): N 123.144 123.144 119.958 3.186 RESID 3 (I): HA 4.358 4.358 4.456 -0.098 RESID 3 (I): CA 57.727 57.727 59.208 -1.481 RESID 3 (I): CB 35.665 35.665 38.151 -2.486 RESID 4 (L): N 127.461 127.461 127.420 0.041 RESID 4 (L): HA 4.554 4.554 4.559 -0.005 RESID 4 (L): CA 51.011 51.011 53.606 -2.595 RESID 4 (L): CB 41.209 41.209 42.437 -1.228 RESID 5 (K): N 121.611 121.611 122.102 -0.491 RESID 5 (K): HA 4.436 4.436 4.262 0.174 RESID 5 (K): CA 53.150 53.150 55.878 -2.728 RESID 5 (K): CB 29.359 29.359 31.302 -1.943 RESID 6 (E): N 115.825 115.825 113.773 2.052 RESID 6 (E): HA 4.269 4.269 4.572 -0.303 RESID 6 (E): CA 51.331 51.331 54.989 -3.658 RESID 6 (E): CB 29.583 29.583 31.226 -1.643 RESID 7 (L): N 118.967 118.967 122.305 -3.338 RESID 7 (L): HA 4.311 4.311 4.528 -0.217 RESID 7 (L): CA 50.182 50.182 52.834 -2.652 RESID 7 (L): CB 39.422 39.422 41.486 -2.064 RESID 8 (P): HA 4.432 4.432 4.505 -0.073 RESID 8 (P): CA 59.119 59.119 62.181 -3.062 RESID 8 (P): CB 29.306 29.306 32.517 -3.211 RESID 9 (E): N 121.059 121.059 119.263 1.796 RESID 9 (E): HA 4.033 4.033 4.071 -0.038 RESID 9 (E): CA 55.281 55.281 57.668 -2.387 RESID 9 (E): CB 26.864 26.864 29.451 -2.587 RESID 10 (G): N 112.279 112.279 111.557 0.722 RESID 10 (G): CA 42.029 42.029 44.311 -2.282 RESID 11 (F): N 117.612 117.612 119.513 -1.901 RESID 11 (F): HA 4.660 4.660 4.719 -0.059 RESID 11 (F): CA 54.280 54.280 56.577 -2.297 RESID 11 (F): CB 39.721 39.721 40.968 -1.246 RESID 12 (D): N 121.568 121.568 123.400 -1.832 RESID 12 (D): HA 4.875 4.875 4.859 0.016 RESID 12 (D): CA 49.676 49.676 53.756 -4.080 RESID 12 (D): CB 42.307 42.307 43.022 -0.715 RESID 13 (K): N 125.770 125.770 123.985 1.785 RESID 13 (K): HA 3.294 3.294 3.213 0.081 RESID 13 (K): CA 58.046 58.046 60.484 -2.438 RESID 13 (K): CB 30.216 30.216 32.242 -2.026 RESID 14 (E): N 118.590 118.590 117.822 0.768 RESID 14 (E): HA 4.090 4.090 4.166 -0.076 RESID 14 (E): CA 56.364 56.364 59.835 -3.471 RESID 14 (E): CB 26.479 26.479 28.869 -2.390 RESID 15 (T): N 118.372 118.372 116.964 1.408 RESID 15 (T): HA 3.737 3.737 4.119 -0.382 RESID 15 (T): CA 63.974 63.974 66.111 -2.137 RESID 15 (T): CB 65.565 65.565 68.740 -3.175 RESID 16 (V): N 121.083 121.083 122.596 -1.513 RESID 16 (V): HA 3.329 3.329 3.869 -0.540 RESID 16 (V): CA 64.214 64.214 66.432 -2.218 RESID 16 (V): CB 29.011 29.011 31.685 -2.674 RESID 17 (R): N 119.409 119.409 119.946 -0.537 RESID 17 (R): HA 3.737 3.737 4.050 -0.313 RESID 17 (R): CA 58.049 58.049 59.874 -1.825 RESID 17 (R): CB 27.401 27.401 30.114 -2.713 RESID 18 (K): N 116.168 116.168 119.199 -3.031 RESID 18 (K): HA 3.800 3.800 4.030 -0.230 RESID 18 (K): CA 57.031 57.031 59.154 -2.123 RESID 18 (K): CB 29.801 29.801 32.213 -2.412 RESID 19 (Q): N 120.008 120.008 117.179 2.829 RESID 19 (Q): HA 3.767 3.767 4.231 -0.464 RESID 19 (Q): CA 54.492 54.492 56.919 -2.427 RESID 19 (Q): CB 26.490 26.490 28.488 -1.998 RESID 20 (A): N 122.405 122.405 120.661 1.744 RESID 20 (A): HA 4.404 4.404 4.631 -0.227 RESID 20 (A): CA 52.036 52.036 53.751 -1.715 RESID 20 (A): CB 16.407 16.407 19.331 -2.924 RESID 21 (M): N 115.042 115.042 119.794 -4.752 RESID 21 (M): HA 3.354 3.354 3.633 -0.279 RESID 21 (M): CA 56.861 56.861 60.096 -3.235 RESID 21 (M): CB 30.538 30.538 32.490 -1.952 RESID 22 (E): N 118.882 118.882 118.518 0.364 RESID 22 (E): HA 3.923 3.923 4.318 -0.395 RESID 22 (E): CA 56.675 56.675 58.931 -2.256 RESID 22 (E): CB 26.613 26.613 29.499 -2.886 RESID 23 (D): N 122.549 122.549 119.666 2.883 RESID 23 (D): HA 4.658 4.658 4.423 0.235 RESID 23 (D): CA 55.053 55.053 57.190 -2.137 RESID 23 (D): CB 37.479 37.479 40.211 -2.732 RESID 24 (I): N 123.580 123.580 119.574 4.006 RESID 24 (I): HA 3.678 3.678 3.556 0.122 RESID 24 (I): CA 63.201 63.201 64.889 -1.688 RESID 24 (I): CB 35.138 35.138 37.770 -2.632 RESID 25 (E): N 120.591 120.591 118.986 1.605 RESID 25 (E): HA 3.885 3.885 3.896 -0.011 RESID 25 (E): CA 57.824 57.824 59.251 -1.427 RESID 25 (E): CB 25.883 25.883 29.163 -3.280 RESID 26 (I): N 121.350 121.350 118.231 3.119 RESID 26 (I): HA 3.718 3.718 3.947 -0.229 RESID 26 (I): CA 62.881 62.881 62.185 0.696 RESID 26 (I): CB 35.324 35.324 36.874 -1.550 RESID 27 (A): N 120.204 120.204 123.062 -2.858 RESID 28 (Q): N 114.627 114.627 117.839 -3.212 RESID 28 (Q): CB 26.380 26.380 28.605 -2.225 RESID 29 (S): N 115.031 115.031 113.200 1.831 RESID 29 (S): HA 4.260 4.260 4.456 -0.196 RESID 29 (S): CA 57.768 57.768 58.393 -0.625 RESID 29 (S): CB 61.367 61.367 62.949 -1.582 RESID 30 (K): N 112.834 112.834 118.331 -5.497 RESID 30 (K): HA 4.228 4.228 3.772 0.456 RESID 30 (K): CA 56.103 56.103 57.124 -1.021 RESID 30 (K): CB 26.478 26.478 29.489 -3.011 RESID 31 (D): N 121.067 121.067 119.413 1.654 RESID 31 (D): HA 4.877 4.877 4.264 0.613 RESID 31 (D): CA 49.742 49.742 53.954 -4.212 RESID 31 (D): CB 38.652 38.652 42.586 -3.934 RESID 32 (Y): N 126.671 126.671 121.874 4.797 RESID 32 (Y): HA 3.311 3.311 4.466 -1.155 RESID 32 (Y): CA 57.951 57.951 59.590 -1.639 RESID 32 (Y): CB 36.158 36.158 38.694 -2.536 RESID 33 (E): N 115.884 115.884 119.870 -3.986 RESID 33 (E): HA 3.442 3.442 4.239 -0.797 RESID 33 (E): CA 56.757 56.757 58.746 -1.989 RESID 33 (E): CB 26.095 26.095 29.422 -3.327 RESID 34 (S): N 116.060 116.060 115.250 0.810 RESID 34 (S): HA 4.026 4.026 4.274 -0.248 RESID 34 (S): CA 58.953 58.953 61.417 -2.464 RESID 34 (S): CB 59.683 59.683 63.000 -3.317 RESID 35 (W): N 123.977 123.977 121.483 2.494 RESID 35 (W): CA 57.894 57.894 59.198 -1.304 RESID 35 (W): CB 25.531 25.531 29.035 -3.504 RESID 36 (K): N 117.633 117.633 119.833 -2.200 RESID 36 (K): HA 3.128 3.128 3.793 -0.665 RESID 36 (K): CA 55.998 55.998 60.239 -4.241 RESID 36 (K): CB 29.304 29.304 31.941 -2.637 RESID 37 (S): N 109.835 109.835 112.744 -2.909 RESID 37 (S): HA 3.989 3.989 4.233 -0.244 RESID 37 (S): CA 57.765 57.765 59.841 -2.076 RESID 37 (S): CB 60.606 60.606 62.803 -2.197 RESID 38 (R): N 119.946 119.946 119.423 0.523 RESID 38 (R): HA 4.144 4.144 4.100 0.044 RESID 38 (R): CA 51.208 51.208 57.178 -5.970 RESID 38 (R): CB 25.717 25.717 30.363 -4.646 RESID 39 (F): N 117.529 117.529 116.484 1.045 RESID 39 (F): HA 4.855 4.855 4.946 -0.091 RESID 39 (F): CA 54.234 54.234 57.509 -3.275 RESID 39 (F): CB 37.547 37.547 40.484 -2.937 RESID 40 (T): N 113.296 113.296 112.062 1.234 RESID 40 (T): HA 3.991 3.991 4.376 -0.385 RESID 40 (T): CA 59.704 59.704 60.942 -1.238 RESID 40 (T): CB 66.175 66.175 70.632 -4.457 RESID 41 (K): N 124.924 124.924 121.394 3.530 RESID 41 (K): HA 3.713 3.713 4.051 -0.338 RESID 41 (K): CA 57.650 57.650 60.236 -2.587 RESID 41 (K): CB 29.363 29.363 32.068 -2.705 RESID 42 (D): N 116.255 116.255 119.675 -3.420 RESID 42 (D): HA 4.343 4.343 4.574 -0.231 RESID 42 (D): CA 53.841 53.841 56.325 -2.484 RESID 42 (D): CB 37.703 37.703 41.032 -3.329 RESID 43 (L): N 119.134 119.134 120.806 -1.672 RESID 43 (L): HA 4.320 4.320 3.946 0.374 RESID 43 (L): CA 52.423 52.423 57.441 -5.018 RESID 43 (L): CB 40.023 40.023 41.860 -1.837 RESID 44 (Q): N 119.455 119.455 118.175 1.280 RESID 44 (Q): HA 3.466 3.466 3.945 -0.479 RESID 44 (Q): CA 57.437 57.437 58.837 -1.399 RESID 44 (Q): CB 25.394 25.394 28.546 -3.151 RESID 45 (S): N 110.605 110.605 113.635 -3.030 RESID 45 (S): HA 4.211 4.211 4.554 -0.343 RESID 45 (S): CA 57.621 57.621 59.143 -1.522 RESID 45 (S): CB 60.094 60.094 63.047 -2.953 RESID 46 (S): N 115.075 115.075 115.793 -0.718 RESID 46 (S): HA 4.473 4.473 4.527 -0.054 RESID 46 (S): CA 55.739 55.739 58.170 -2.431 RESID 46 (S): CB 61.628 61.628 63.797 -2.169 RESID 47 (L): N 124.984 124.984 123.619 1.365 RESID 47 (L): HA 4.334 4.334 4.243 0.091 RESID 47 (L): CA 52.040 52.040 55.221 -3.181 RESID 47 (L): CB 39.810 39.810 42.454 -2.644 RESID 48 (T): N 111.152 111.152 111.857 -0.705 RESID 48 (T): HA 4.665 4.665 4.566 0.099 RESID 48 (T): CA 56.718 56.718 60.682 -3.964 RESID 48 (T): CB 69.103 69.103 70.886 -1.783 RESID 49 (E): N 124.552 124.552 123.132 1.420 RESID 49 (E): HA 3.194 3.194 4.231 -1.037 RESID 49 (E): CA 56.770 56.770 59.063 -2.293 RESID 49 (E): CB 26.148 26.148 29.505 -3.357 RESID 50 (E): N 118.615 118.615 120.376 -1.761 RESID 50 (E): HA 4.000 4.000 3.950 0.050 RESID 50 (E): CA 57.357 57.357 59.337 -1.980 RESID 50 (E): CB 26.511 26.511 29.343 -2.832 RESID 51 (S): N 116.380 116.380 114.253 2.127 RESID 51 (S): HA 4.256 4.256 4.409 -0.153 RESID 51 (S): CA 58.825 58.825 60.460 -1.635 RESID 51 (S): CB 59.884 59.884 63.375 -3.491 RESID 52 (Y): N 125.611 125.611 114.543 11.068 RESID 52 (Y): CB 36.647 36.647 39.341 -2.694 RESID 53 (D): N 119.653 119.653 121.431 -1.778 RESID 53 (D): HA 4.115 4.115 4.717 -0.602 RESID 53 (D): CA 54.553 54.553 54.517 0.036 RESID 53 (D): CB 37.477 37.477 42.072 -4.595 RESID 54 (S): N 114.883 114.883 117.101 -2.218 RESID 54 (S): HA 3.946 3.946 4.206 -0.260 RESID 54 (S): CA 59.741 59.741 61.345 -1.604 RESID 54 (S): CB 59.750 59.750 63.339 -3.589 RESID 55 (Y): N 123.933 123.933 122.847 1.086 RESID 55 (Y): HA 4.361 4.361 4.261 0.100 RESID 55 (Y): CA 57.213 57.213 61.265 -4.052 RESID 55 (Y): CB 34.024 34.024 38.279 -4.255 RESID 56 (L): N 119.758 119.758 118.377 1.381 RESID 56 (L): HA 3.252 3.252 3.640 -0.388 RESID 56 (L): CA 54.681 54.681 57.029 -2.348 RESID 56 (L): CB 38.151 38.151 41.439 -3.288 RESID 57 (K): N 118.487 118.487 118.426 0.061 RESID 57 (K): HA 3.852 3.852 4.018 -0.166 RESID 57 (K): CA 56.090 56.090 58.788 -2.698 RESID 57 (K): CB 29.683 29.683 32.026 -2.343 RESID 58 (I): N 120.887 120.887 117.988 2.899 RESID 58 (I): HA 3.591 3.591 3.820 -0.229 RESID 58 (I): CA 61.366 61.366 64.088 -2.722 RESID 58 (I): CB 35.144 35.144 37.775 -2.631 RESID 59 (L): N 122.273 122.273 121.207 1.066 RESID 59 (L): HA 3.437 3.437 3.709 -0.272 RESID 59 (L): CA 54.847 54.847 57.912 -3.065 RESID 59 (L): CB 39.071 39.071 41.210 -2.139 RESID 60 (E): N 118.591 118.591 116.707 1.884 RESID 60 (E): HA 3.810 3.810 3.952 -0.142 RESID 60 (E): CA 56.156 56.156 58.940 -2.784 RESID 60 (E): CB 26.820 26.820 29.525 -2.705 RESID 61 (K): N 115.698 115.698 113.459 2.239 RESID 61 (K): HA 4.029 4.029 4.459 -0.430 RESID 61 (K): CA 54.164 54.164 56.167 -2.003 RESID 61 (K): CB 29.581 29.581 32.854 -3.273 RESID 62 (Q): N 114.863 114.863 117.994 -3.131 RESID 62 (Q): HA 3.851 3.851 4.472 -0.621 RESID 62 (Q): CA 52.258 52.258 55.806 -3.548 RESID 62 (Q): CB 25.186 25.186 30.627 -5.441 RESID 63 (G): N 101.724 101.724 107.108 -5.384 RESID 63 (G): CA 41.815 41.815 44.317 -2.502 RESID 64 (E): N 118.731 118.731 119.914 -1.183 RESID 64 (E): HA 4.137 4.137 4.434 -0.297 RESID 64 (E): CA 54.598 54.598 54.350 0.248 RESID 64 (E): CB 28.312 28.312 31.651 -3.339 RESID 65 (F): N 123.366 123.366 124.027 -0.661 RESID 65 (F): HA 3.825 3.825 4.638 -0.813 RESID 65 (F): CA 57.419 57.419 58.749 -1.330 RESID 65 (F): CB 36.666 36.666 39.413 -2.747 RESID 66 (K): N 125.336 125.336 123.998 1.338 RESID 66 (K): HA 4.168 4.168 4.012 0.156 RESID 66 (K): CA 53.226 53.226 55.393 -2.167 RESID 66 (K): CB 30.293 30.293 34.164 -3.872 RESID 67 (E): N 112.076 112.076 117.772 -5.696 RESID 67 (E): HA 4.069 4.069 4.169 -0.100 RESID 67 (E): CA 52.907 52.907 55.778 -2.871 RESID 67 (E): CB 29.378 29.378 32.268 -2.890 RESID 68 (F): N 118.706 118.706 119.494 -0.788 RESID 68 (F): CB 38.408 38.408 41.903 -3.495 RESID 69 (G): N 112.889 112.889 110.742 2.147 RESID 69 (G): CA 41.353 41.353 44.760 -3.407 RESID 70 (K): N 122.409 122.409 118.510 3.899 RESID 70 (K): HA 4.085 4.085 4.646 -0.561 RESID 70 (K): CA 54.418 54.418 55.015 -0.597 RESID 70 (K): CB 31.197 31.197 36.124 -4.928 RESID 71 (C): N 118.509 118.509 118.818 -0.309 RESID 71 (C): HA 5.332 5.332 4.899 0.433 RESID 71 (C): CA 54.655 54.655 56.709 -2.054 RESID 71 (C): CB 28.223 28.223 27.005 1.218 RESID 72 (T): N 120.129 120.129 122.519 -2.390 RESID 72 (T): HA 4.272 4.272 4.264 0.008 RESID 72 (T): CA 58.652 58.652 62.245 -3.593 RESID 72 (T): CB 68.199 68.199 68.392 -0.193 RESID 73 (Y): N 122.772 122.772 127.243 -4.471 RESID 73 (Y): HA 5.034 5.034 4.637 0.397 RESID 73 (Y): CA 55.497 55.497 58.804 -3.307 RESID 73 (Y): CB 38.271 38.271 38.938 -0.667 RESID 74 (L): N 117.980 117.980 119.360 -1.380 RESID 74 (L): HA 4.466 4.466 4.859 -0.393 RESID 74 (L): CA 51.805 51.805 53.849 -2.044 RESID 74 (L): CB 42.030 42.030 46.258 -4.228 RESID 75 (G): N 105.257 105.257 106.348 -1.091 RESID 75 (G): CA 42.799 42.799 44.730 -1.931 RESID 76 (Q): N 119.071 119.071 119.067 0.004 RESID 76 (Q): HA 4.938 4.938 5.026 -0.088 RESID 76 (Q): CA 52.495 52.495 54.726 -2.231 RESID 76 (Q): CB 30.498 30.498 34.055 -3.557 RESID 77 (I): N 123.550 123.550 121.707 1.843 RESID 77 (I): HA 4.992 4.992 5.018 -0.026 RESID 77 (I): CA 57.239 57.239 60.280 -3.041 RESID 77 (I): CB 36.664 36.664 38.859 -2.196 RESID 78 (K): N 127.532 127.532 126.410 1.122 RESID 78 (K): HA 4.585 4.585 4.074 0.511 RESID 78 (K): CA 52.768 52.768 58.903 -6.135 RESID 78 (K): CB 32.536 32.536 33.040 -0.504 RESID 79 (D): N 128.019 128.019 115.243 12.776 RESID 79 (D): HA 4.168 4.168 4.768 -0.600 RESID 79 (D): CA 53.258 53.258 55.581 -2.323 RESID 79 (D): CB 36.826 36.826 41.913 -5.087 RESID 80 (N): N 110.608 110.608 116.417 -5.809 RESID 80 (N): HA 4.168 4.168 4.818 -0.650 RESID 80 (N): CA 51.912 51.912 53.131 -1.219 RESID 80 (N): CB 35.506 35.506 40.182 -4.676 RESID 81 (K): N 121.116 121.116 120.293 0.823 RESID 81 (K): HA 4.482 4.482 4.644 -0.162 RESID 81 (K): CA 52.353 52.353 54.605 -2.252 RESID 81 (K): CB 32.119 32.119 33.869 -1.750 RESID 82 (K): N 119.259 119.259 121.960 -2.701 RESID 82 (K): HA 4.765 4.765 5.492 -0.727 RESID 82 (K): CA 52.722 52.722 55.398 -2.676 RESID 82 (K): CB 32.934 32.934 35.656 -2.722 RESID 83 (Y): N 118.176 118.176 119.115 -0.939 RESID 83 (Y): HA 5.275 5.275 4.885 0.390 RESID 83 (Y): CA 53.383 53.383 56.822 -3.439 RESID 83 (Y): CB 38.026 38.026 43.067 -5.041 RESID 84 (G): N 111.686 111.686 108.534 3.152 RESID 84 (G): CA 41.219 41.219 43.233 -2.014 RESID 85 (G): N 111.232 111.232 110.385 0.847 RESID 85 (G): CA 42.272 42.272 42.902 -0.630 RESID 86 (V): N 115.256 115.256 120.424 -5.168 RESID 86 (V): HA 5.127 5.127 4.642 0.485 RESID 86 (V): CA 55.741 55.741 61.600 -5.859 RESID 86 (V): CB 33.129 33.129 35.231 -2.102 RESID 87 (I): N 125.124 125.124 130.875 -5.751 RESID 87 (I): HA 5.206 5.206 4.543 0.663 RESID 87 (I): CA 57.168 57.168 60.749 -3.582 RESID 87 (I): CB 36.590 36.590 37.517 -0.927 RESID 88 (I): N 128.056 128.056 129.303 -1.247 RESID 88 (I): HA 5.146 5.146 4.951 0.195 RESID 88 (I): CA 55.356 55.356 59.040 -3.684 RESID 88 (I): CB 39.847 39.847 39.908 -0.062 RESID 89 (V): N 128.326 128.326 129.127 -0.801 RESID 89 (V): HA 4.387 4.387 4.209 0.178 RESID 89 (V): CA 59.839 59.839 62.393 -2.554 RESID 89 (V): CB 30.295 30.295 31.974 -1.679 RESID 90 (V): N 128.738 128.738 130.647 -1.909 RESID 90 (V): HA 4.207 4.207 4.487 -0.280 RESID 90 (V): CA 59.722 59.722 62.373 -2.651 RESID 90 (V): CB 31.537 31.537 32.534 -0.997 RESID 91 (K): N 126.004 126.004 128.830 -2.826 RESID 91 (K): HA 4.629 4.629 4.773 -0.144 RESID 91 (K): CA 52.972 52.972 55.051 -2.079 RESID 91 (K): CB 30.789 30.789 32.543 -1.754 RESID 92 (Y): N 123.932 123.932 123.760 0.172 RESID 92 (Y): HA 4.940 4.940 4.693 0.247 RESID 92 (Y): CA 53.905 53.905 57.977 -4.072 RESID 92 (Y): CB 39.331 39.331 39.527 -0.196 RESID 93 (E): N 122.195 122.195 120.222 1.973 RESID 93 (E): HA 3.834 3.834 4.046 -0.212 RESID 93 (E): CA 57.465 57.465 59.426 -1.961 RESID 93 (E): CB 28.695 28.695 29.878 -1.183 RESID 94 (E): N 110.219 110.219 115.468 -5.249 RESID 94 (E): HA 4.440 4.440 4.511 -0.071 RESID 94 (E): CA 52.555 52.555 56.325 -3.770 RESID 94 (E): CB 26.861 26.861 31.756 -4.895 RESID 95 (G): N 106.566 106.566 108.743 -2.177 RESID 95 (G): CA 42.542 42.542 44.564 -2.022 RESID 96 (N): N 116.707 116.707 120.493 -3.786 RESID 96 (N): HA 5.720 5.720 5.298 0.422 RESID 96 (N): CA 49.003 49.003 52.209 -3.206 RESID 96 (N): CB 37.602 37.602 40.554 -2.952 RESID 97 (V): N 122.002 122.002 123.587 -1.585 RESID 97 (V): HA 4.117 4.117 4.253 -0.136 RESID 97 (V): CA 58.404 58.404 61.085 -2.681 RESID 97 (V): CB 33.456 33.456 33.775 -0.319 RESID 98 (N): N 124.376 124.376 127.189 -2.813 RESID 98 (N): HA 5.135 5.135 4.896 0.239 RESID 98 (N): CA 48.630 48.630 52.935 -4.306 RESID 98 (N): CB 36.031 36.031 38.353 -2.322 RESID 99 (Y): N 123.932 123.932 124.976 -1.044 RESID 99 (Y): HA 4.640 4.640 4.558 0.082 RESID 99 (Y): CA 55.468 55.468 58.766 -3.298 RESID 99 (Y): CB 38.122 38.122 37.850 0.272 RESID 100 (S): N 115.327 115.327 120.114 -4.787 RESID 100 (S): HA 5.242 5.242 4.661 0.581 RESID 100 (S): CA 53.767 53.767 57.920 -4.153 RESID 100 (S): CB 60.649 60.649 62.673 -2.024 RESID 101 (L): N 130.521 130.521 129.491 1.030 RESID 101 (L): HA 4.978 4.978 5.015 -0.037 RESID 101 (L): CA 51.756 51.756 53.746 -1.990 RESID 101 (L): CB 42.765 42.765 44.091 -1.326 RESID 102 (A): N 121.373 121.373 126.502 -5.129 RESID 102 (A): HA 4.994 4.994 4.995 -0.001 RESID 102 (A): CA 48.505 48.505 50.342 -1.837 RESID 102 (A): CB 19.355 19.355 22.403 -3.048 RESID 103 (Y): N 120.633 120.633 120.086 0.547 RESID 103 (Y): HA 5.311 5.311 5.604 -0.293 RESID 103 (Y): CA 55.519 55.519 54.055 1.464 RESID 103 (Y): CB 42.037 42.037 40.987 1.050 RESID 104 (D): N 118.129 118.129 118.771 -0.642 RESID 104 (D): HA 5.163 5.163 4.301 0.862 RESID 104 (D): CA 49.372 49.372 52.397 -3.025 RESID 104 (D): CB 39.054 39.054 41.030 -1.976 RESID 105 (E): N 115.031 115.031 118.651 -3.620 RESID 105 (E): HA 3.624 3.624 4.138 -0.514 RESID 105 (E): CA 55.976 55.976 59.358 -3.382 RESID 105 (E): CB 27.111 27.111 29.533 -2.422 RESID 106 (D): N 119.038 119.038 117.608 1.430 RESID 107 (M): N 111.995 111.995 115.071 -3.076 RESID 107 (M): HA 4.343 4.343 3.800 0.543 RESID 107 (M): CA 51.671 51.671 56.233 -4.562 RESID 107 (M): CB 21.629 21.629 29.842 -8.213 RESID 108 (N): N 117.079 117.079 118.050 -0.971 RESID 108 (N): HA 5.111 5.111 5.069 0.042 RESID 108 (N): CA 49.519 49.519 52.497 -2.978 RESID 108 (N): CB 37.221 37.221 39.863 -2.642 RESID 109 (L): N 122.211 122.211 125.208 -2.997 RESID 109 (L): HA 4.020 4.020 4.196 -0.176 RESID 109 (L): CA 52.898 52.898 56.650 -3.752 RESID 109 (L): CB 40.774 40.774 41.821 -1.047 RESID 110 (V): N 109.806 109.806 123.397 -13.591 RESID 110 (V): HA 4.551 4.551 4.445 0.106 RESID 110 (V): CA 57.276 57.276 62.069 -4.793 RESID 110 (V): CB 30.242 30.242 33.561 -3.319 RESID 111 (S): N 113.487 113.487 114.721 -1.234 RESID 111 (S): HA 4.476 4.476 4.864 -0.388 RESID 111 (S): CA 55.637 55.637 58.297 -2.660 RESID 111 (S): CB 61.288 61.288 64.764 -3.477 RESID 112 (F): N 126.988 126.988 126.954 0.034 RESID 112 (F): HA 4.991 4.991 5.788 -0.797 RESID 112 (F): CA 55.305 55.305 56.428 -1.123 RESID 112 (F): CB 40.128 40.128 42.409 -2.281 RESID 113 (T): N 120.333 120.333 122.805 -2.472 RESID 113 (T): HA 4.775 4.775 4.408 0.367 RESID 113 (T): CA 57.888 57.888 60.189 -2.301 RESID 113 (T): CB 69.193 69.193 71.812 -2.619 N HA C CA CB H RESID 3 (I): 3.186 -0.098 ----- -1.481 -2.486 ----- RESID 4 (L): 0.041 -0.005 ----- -2.595 -1.228 ----- RESID 5 (K): -0.491 0.174 ----- -2.728 -1.943 ----- RESID 6 (E): 2.052 -0.303 ----- -3.658 -1.643 ----- RESID 7 (L): -3.338 -0.217 ----- -2.652 -2.064 ----- RESID 8 (P): ----- -0.073 ----- -3.062 -3.211 ----- RESID 9 (E): 1.796 -0.038 ----- -2.387 -2.587 ----- RESID 10 (G): 0.722 ----- ----- -2.282 ----- ----- RESID 11 (F): -1.901 -0.059 ----- -2.297 -1.246 ----- RESID 12 (D): -1.832 0.016 ----- -4.080 -0.715 ----- RESID 13 (K): 1.785 0.081 ----- -2.438 -2.026 ----- RESID 14 (E): 0.768 -0.076 ----- -3.471 -2.390 ----- RESID 15 (T): 1.408 -0.382 ----- -2.137 -3.175 ----- RESID 16 (V): -1.513 -0.540 ----- -2.218 -2.674 ----- RESID 17 (R): -0.537 -0.313 ----- -1.825 -2.713 ----- RESID 18 (K): -3.031 -0.230 ----- -2.123 -2.412 ----- RESID 19 (Q): 2.829 -0.464 ----- -2.427 -1.998 ----- RESID 20 (A): 1.744 -0.227 ----- -1.715 -2.924 ----- RESID 21 (M): -4.752 -0.279 ----- -3.235 -1.952 ----- RESID 22 (E): 0.364 -0.395 ----- -2.256 -2.886 ----- RESID 23 (D): 2.883 0.235 ----- -2.137 -2.732 ----- RESID 24 (I): 4.006 0.122 ----- -1.688 -2.632 ----- RESID 25 (E): 1.605 -0.011 ----- -1.427 -3.280 ----- RESID 26 (I): 3.119 -0.229 ----- 0.696 -1.550 ----- RESID 27 (A): -2.858 ----- ----- ----- ----- ----- RESID 28 (Q): -3.212 ----- ----- ----- -2.225 ----- RESID 29 (S): 1.831 -0.196 ----- -0.625 -1.582 ----- RESID 30 (K): -5.497 0.456 ----- -1.021 -3.011 ----- RESID 31 (D): 1.654 0.613 ----- -4.212 -3.934 ----- RESID 32 (Y): 4.797 -1.155 ----- -1.639 -2.536 ----- RESID 33 (E): -3.986 -0.797 ----- -1.989 -3.327 ----- RESID 34 (S): 0.810 -0.248 ----- -2.464 -3.317 ----- RESID 35 (W): 2.494 ----- ----- -1.304 -3.504 ----- RESID 36 (K): -2.200 -0.665 ----- -4.241 -2.637 ----- RESID 37 (S): -2.909 -0.244 ----- -2.076 -2.197 ----- RESID 38 (R): 0.523 0.044 ----- -5.970 -4.646 ----- RESID 39 (F): 1.045 -0.091 ----- -3.275 -2.937 ----- RESID 40 (T): 1.234 -0.385 ----- -1.238 -4.457 ----- RESID 41 (K): 3.530 -0.338 ----- -2.587 -2.705 ----- RESID 42 (D): -3.420 -0.231 ----- -2.484 -3.329 ----- RESID 43 (L): -1.672 0.374 ----- -5.018 -1.837 ----- RESID 44 (Q): 1.280 -0.479 ----- -1.399 -3.151 ----- RESID 45 (S): -3.030 -0.343 ----- -1.522 -2.953 ----- RESID 46 (S): -0.718 -0.054 ----- -2.431 -2.169 ----- RESID 47 (L): 1.365 0.091 ----- -3.181 -2.644 ----- RESID 48 (T): -0.705 0.099 ----- -3.964 -1.783 ----- RESID 49 (E): 1.420 -1.037 ----- -2.293 -3.357 ----- RESID 50 (E): -1.761 0.050 ----- -1.980 -2.832 ----- RESID 51 (S): 2.127 -0.153 ----- -1.635 -3.491 ----- RESID 52 (Y): 11.068 ----- ----- ----- -2.694 ----- RESID 53 (D): -1.778 -0.602 ----- 0.036 -4.595 ----- RESID 54 (S): -2.218 -0.260 ----- -1.604 -3.589 ----- RESID 55 (Y): 1.086 0.100 ----- -4.052 -4.255 ----- RESID 56 (L): 1.381 -0.388 ----- -2.348 -3.288 ----- RESID 57 (K): 0.061 -0.166 ----- -2.698 -2.343 ----- RESID 58 (I): 2.899 -0.229 ----- -2.722 -2.631 ----- RESID 59 (L): 1.066 -0.272 ----- -3.065 -2.139 ----- RESID 60 (E): 1.884 -0.142 ----- -2.784 -2.705 ----- RESID 61 (K): 2.239 -0.430 ----- -2.003 -3.273 ----- RESID 62 (Q): -3.131 -0.621 ----- -3.548 -5.441 ----- RESID 63 (G): -5.384 ----- ----- -2.502 ----- ----- RESID 64 (E): -1.183 -0.297 ----- 0.248 -3.339 ----- RESID 65 (F): -0.661 -0.813 ----- -1.330 -2.747 ----- RESID 66 (K): 1.338 0.156 ----- -2.167 -3.872 ----- RESID 67 (E): -5.696 -0.100 ----- -2.871 -2.890 ----- RESID 68 (F): -0.788 ----- ----- ----- -3.495 ----- RESID 69 (G): 2.147 ----- ----- -3.407 ----- ----- RESID 70 (K): 3.899 -0.561 ----- -0.597 -4.928 ----- RESID 71 (C): -0.309 0.433 ----- -2.054 1.218 ----- RESID 72 (T): -2.390 0.008 ----- -3.593 -0.193 ----- RESID 73 (Y): -4.471 0.397 ----- -3.307 -0.667 ----- RESID 74 (L): -1.380 -0.393 ----- -2.044 -4.228 ----- RESID 75 (G): -1.091 ----- ----- -1.931 ----- ----- RESID 76 (Q): 0.004 -0.088 ----- -2.231 -3.557 ----- RESID 77 (I): 1.843 -0.026 ----- -3.041 -2.196 ----- RESID 78 (K): 1.122 0.511 ----- -6.135 -0.504 ----- RESID 79 (D): 12.776 -0.600 ----- -2.323 -5.087 ----- RESID 80 (N): -5.809 -0.650 ----- -1.219 -4.676 ----- RESID 81 (K): 0.823 -0.162 ----- -2.252 -1.750 ----- RESID 82 (K): -2.701 -0.727 ----- -2.676 -2.722 ----- RESID 83 (Y): -0.939 0.390 ----- -3.439 -5.041 ----- RESID 84 (G): 3.152 ----- ----- -2.014 ----- ----- RESID 85 (G): 0.847 ----- ----- -0.630 ----- ----- RESID 86 (V): -5.168 0.485 ----- -5.859 -2.102 ----- RESID 87 (I): -5.751 0.663 ----- -3.582 -0.927 ----- RESID 88 (I): -1.247 0.195 ----- -3.684 -0.062 ----- RESID 89 (V): -0.801 0.178 ----- -2.554 -1.679 ----- RESID 90 (V): -1.909 -0.280 ----- -2.651 -0.997 ----- RESID 91 (K): -2.826 -0.144 ----- -2.079 -1.754 ----- RESID 92 (Y): 0.172 0.247 ----- -4.072 -0.196 ----- RESID 93 (E): 1.973 -0.212 ----- -1.961 -1.183 ----- RESID 94 (E): -5.249 -0.071 ----- -3.770 -4.895 ----- RESID 95 (G): -2.177 ----- ----- -2.022 ----- ----- RESID 96 (N): -3.786 0.422 ----- -3.206 -2.952 ----- RESID 97 (V): -1.585 -0.136 ----- -2.681 -0.319 ----- RESID 98 (N): -2.813 0.239 ----- -4.306 -2.322 ----- RESID 99 (Y): -1.044 0.082 ----- -3.298 0.272 ----- RESID 100 (S): -4.787 0.581 ----- -4.153 -2.024 ----- RESID 101 (L): 1.030 -0.037 ----- -1.990 -1.326 ----- RESID 102 (A): -5.129 -0.001 ----- -1.837 -3.048 ----- RESID 103 (Y): 0.547 -0.293 ----- 1.464 1.050 ----- RESID 104 (D): -0.642 0.862 ----- -3.025 -1.976 ----- RESID 105 (E): -3.620 -0.514 ----- -3.382 -2.422 ----- RESID 106 (D): 1.430 ----- ----- ----- ----- ----- RESID 107 (M): -3.076 0.543 ----- -4.562 -8.213 ----- RESID 108 (N): -0.971 0.042 ----- -2.978 -2.642 ----- RESID 109 (L): -2.997 -0.176 ----- -3.752 -1.047 ----- RESID 110 (V): -13.591 0.106 ----- -4.793 -3.319 ----- RESID 111 (S): -1.234 -0.388 ----- -2.660 -3.477 ----- RESID 112 (F): 0.034 -0.797 ----- -1.123 -2.281 ----- RESID 113 (T): -2.472 0.367 ----- -2.301 -2.619 ----- DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 110 Average Difference: 0.499 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 106 Average Difference: 0.090 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.838 ppm Count: 107 Average Difference: 2.550 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 2.924 ppm Count: 103 Average Difference: 2.579 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.481 -0.035 RESID 2 (E): CA 53.359 53.359 56.130 -2.771 RESID 2 (E): CB 29.108 29.108 32.334 -3.226 RESID 3 (I): N 123.144 123.144 124.377 -1.233 RESID 3 (I): HA 4.358 4.358 4.448 -0.090 RESID 3 (I): CA 57.727 57.727 59.451 -1.724 RESID 3 (I): CB 35.665 35.665 37.104 -1.439 RESID 4 (L): N 127.461 127.461 126.430 1.031 RESID 4 (L): HA 4.554 4.554 4.408 0.146 RESID 4 (L): CA 51.011 51.011 55.005 -3.994 RESID 4 (L): CB 41.209 41.209 42.574 -1.365 RESID 5 (K): N 121.611 121.611 119.314 2.297 RESID 5 (K): HA 4.436 4.436 4.330 0.106 RESID 5 (K): CA 53.150 53.150 56.056 -2.906 RESID 5 (K): CB 29.359 29.359 31.320 -1.961 RESID 6 (E): N 115.825 115.825 114.040 1.785 RESID 6 (E): HA 4.269 4.269 4.629 -0.360 RESID 6 (E): CA 51.331 51.331 54.763 -3.432 RESID 6 (E): CB 29.583 29.583 31.154 -1.571 RESID 7 (L): N 118.967 118.967 122.065 -3.098 RESID 7 (L): HA 4.311 4.311 4.644 -0.333 RESID 7 (L): CA 50.182 50.182 52.890 -2.708 RESID 7 (L): CB 39.422 39.422 41.382 -1.960 RESID 8 (P): HA 4.432 4.432 4.614 -0.182 RESID 8 (P): CA 59.119 59.119 61.989 -2.870 RESID 8 (P): CB 29.306 29.306 32.589 -3.283 RESID 9 (E): N 121.059 121.059 119.249 1.810 RESID 9 (E): HA 4.033 4.033 4.039 -0.006 RESID 9 (E): CA 55.281 55.281 57.904 -2.623 RESID 9 (E): CB 26.864 26.864 29.716 -2.852 RESID 10 (G): N 112.279 112.279 110.803 1.476 RESID 10 (G): CA 42.029 42.029 44.333 -2.304 RESID 11 (F): N 117.612 117.612 117.941 -0.329 RESID 11 (F): HA 4.660 4.660 4.858 -0.198 RESID 11 (F): CA 54.280 54.280 56.424 -2.144 RESID 11 (F): CB 39.721 39.721 40.666 -0.945 RESID 12 (D): N 121.568 121.568 120.501 1.067 RESID 12 (D): HA 4.875 4.875 4.836 0.039 RESID 12 (D): CA 49.676 49.676 53.013 -3.337 RESID 12 (D): CB 42.307 42.307 43.367 -1.060 RESID 13 (K): N 125.770 125.770 124.451 1.319 RESID 13 (K): HA 3.294 3.294 3.226 0.068 RESID 13 (K): CA 58.046 58.046 60.216 -2.170 RESID 13 (K): CB 30.216 30.216 32.130 -1.914 RESID 14 (E): N 118.590 118.590 117.739 0.851 RESID 14 (E): HA 4.090 4.090 4.182 -0.092 RESID 14 (E): CA 56.364 56.364 59.357 -2.993 RESID 14 (E): CB 26.479 26.479 29.198 -2.719 RESID 15 (T): N 118.372 118.372 118.050 0.322 RESID 15 (T): HA 3.737 3.737 3.936 -0.199 RESID 15 (T): CA 63.974 63.974 66.668 -2.694 RESID 15 (T): CB 65.565 65.565 68.745 -3.180 RESID 16 (V): N 121.083 121.083 121.045 0.038 RESID 16 (V): HA 3.329 3.329 3.523 -0.194 RESID 16 (V): CA 64.214 64.214 66.568 -2.354 RESID 16 (V): CB 29.011 29.011 30.968 -1.957 RESID 17 (R): N 119.409 119.409 120.484 -1.075 RESID 17 (R): HA 3.737 3.737 4.142 -0.405 RESID 17 (R): CA 58.049 58.049 59.782 -1.734 RESID 17 (R): CB 27.401 27.401 30.115 -2.714 RESID 18 (K): N 116.168 116.168 119.293 -3.125 RESID 18 (K): HA 3.800 3.800 4.113 -0.313 RESID 18 (K): CA 57.031 57.031 58.845 -1.814 RESID 18 (K): CB 29.801 29.801 32.593 -2.792 RESID 19 (Q): N 120.008 120.008 116.678 3.330 RESID 19 (Q): HA 3.767 3.767 4.241 -0.474 RESID 19 (Q): CA 54.492 54.492 55.360 -0.868 RESID 19 (Q): CB 26.490 26.490 28.006 -1.516 RESID 20 (A): N 122.405 122.405 119.927 2.478 RESID 20 (A): HA 4.404 4.404 4.632 -0.228 RESID 20 (A): CA 52.036 52.036 53.435 -1.399 RESID 20 (A): CB 16.407 16.407 19.757 -3.350 RESID 21 (M): N 115.042 115.042 119.445 -4.403 RESID 21 (M): HA 3.354 3.354 3.348 0.006 RESID 21 (M): CA 56.861 56.861 59.599 -2.737 RESID 21 (M): CB 30.538 30.538 32.010 -1.472 RESID 22 (E): N 118.882 118.882 118.185 0.697 RESID 22 (E): HA 3.923 3.923 4.021 -0.098 RESID 22 (E): CA 56.675 56.675 59.484 -2.809 RESID 22 (E): CB 26.613 26.613 28.992 -2.379 RESID 23 (D): N 122.549 122.549 119.323 3.226 RESID 23 (D): HA 4.658 4.658 4.314 0.344 RESID 23 (D): CA 55.053 55.053 57.744 -2.691 RESID 23 (D): CB 37.479 37.479 39.998 -2.519 RESID 24 (I): N 123.580 123.580 119.170 4.410 RESID 24 (I): HA 3.678 3.678 3.527 0.151 RESID 24 (I): CA 63.201 63.201 65.420 -2.219 RESID 24 (I): CB 35.138 35.138 37.735 -2.597 RESID 25 (E): N 120.591 120.591 119.245 1.346 RESID 25 (E): HA 3.885 3.885 4.019 -0.134 RESID 25 (E): CA 57.824 57.824 59.199 -1.375 RESID 25 (E): CB 25.883 25.883 29.243 -3.360 RESID 26 (I): N 121.350 121.350 118.816 2.534 RESID 26 (I): HA 3.718 3.718 3.809 -0.091 RESID 26 (I): CA 62.881 62.881 63.296 -0.415 RESID 26 (I): CB 35.324 35.324 36.533 -1.210 RESID 27 (A): N 120.204 120.204 121.575 -1.371 RESID 28 (Q): N 114.627 114.627 117.702 -3.075 RESID 28 (Q): CB 26.380 26.380 29.033 -2.653 RESID 29 (S): N 115.031 115.031 112.936 2.095 RESID 29 (S): HA 4.260 4.260 4.534 -0.274 RESID 29 (S): CA 57.768 57.768 58.124 -0.356 RESID 29 (S): CB 61.367 61.367 63.137 -1.770 RESID 30 (K): N 112.834 112.834 118.447 -5.613 RESID 30 (K): HA 4.228 4.228 3.692 0.536 RESID 30 (K): CA 56.103 56.103 56.966 -0.863 RESID 30 (K): CB 26.478 26.478 29.746 -3.268 RESID 31 (D): N 121.067 121.067 120.006 1.061 RESID 31 (D): HA 4.877 4.877 4.192 0.685 RESID 31 (D): CA 49.742 49.742 53.682 -3.940 RESID 31 (D): CB 38.652 38.652 42.606 -3.954 RESID 32 (Y): N 126.671 126.671 121.652 5.019 RESID 32 (Y): HA 3.311 3.311 4.641 -1.330 RESID 32 (Y): CA 57.951 57.951 59.435 -1.484 RESID 32 (Y): CB 36.158 36.158 39.157 -2.999 RESID 33 (E): N 115.884 115.884 119.396 -3.512 RESID 33 (E): HA 3.442 3.442 4.236 -0.794 RESID 33 (E): CA 56.757 56.757 58.654 -1.897 RESID 33 (E): CB 26.095 26.095 29.271 -3.176 RESID 34 (S): N 116.060 116.060 114.726 1.334 RESID 34 (S): HA 4.026 4.026 4.300 -0.274 RESID 34 (S): CA 58.953 58.953 60.698 -1.745 RESID 34 (S): CB 59.683 59.683 63.197 -3.514 RESID 35 (W): N 123.977 123.977 122.257 1.720 RESID 35 (W): CA 57.894 57.894 60.438 -2.544 RESID 35 (W): CB 25.531 25.531 29.485 -3.954 RESID 36 (K): N 117.633 117.633 118.592 -0.959 RESID 36 (K): HA 3.128 3.128 3.962 -0.834 RESID 36 (K): CA 55.998 55.998 59.503 -3.505 RESID 36 (K): CB 29.304 29.304 32.131 -2.827 RESID 37 (S): N 109.835 109.835 114.220 -4.385 RESID 37 (S): HA 3.989 3.989 4.232 -0.243 RESID 37 (S): CA 57.765 57.765 60.083 -2.318 RESID 37 (S): CB 60.606 60.606 62.713 -2.107 RESID 38 (R): N 119.946 119.946 119.687 0.259 RESID 38 (R): HA 4.144 4.144 4.028 0.116 RESID 38 (R): CA 51.208 51.208 57.667 -6.459 RESID 38 (R): CB 25.717 25.717 30.176 -4.459 RESID 39 (F): N 117.529 117.529 115.824 1.705 RESID 39 (F): HA 4.855 4.855 5.021 -0.166 RESID 39 (F): CA 54.234 54.234 57.584 -3.350 RESID 39 (F): CB 37.547 37.547 39.844 -2.297 RESID 40 (T): N 113.296 113.296 112.371 0.925 RESID 40 (T): HA 3.991 3.991 4.361 -0.370 RESID 40 (T): CA 59.704 59.704 60.898 -1.194 RESID 40 (T): CB 66.175 66.175 70.885 -4.710 RESID 41 (K): N 124.924 124.924 120.450 4.474 RESID 41 (K): HA 3.713 3.713 4.073 -0.360 RESID 41 (K): CA 57.650 57.650 60.114 -2.464 RESID 41 (K): CB 29.363 29.363 32.129 -2.766 RESID 42 (D): N 116.255 116.255 119.955 -3.700 RESID 42 (D): HA 4.343 4.343 4.496 -0.153 RESID 42 (D): CA 53.841 53.841 57.120 -3.279 RESID 42 (D): CB 37.703 37.703 40.937 -3.234 RESID 43 (L): N 119.134 119.134 119.366 -0.232 RESID 43 (L): HA 4.320 4.320 3.952 0.368 RESID 43 (L): CA 52.423 52.423 57.559 -5.136 RESID 43 (L): CB 40.023 40.023 41.664 -1.641 RESID 44 (Q): N 119.455 119.455 118.534 0.921 RESID 44 (Q): HA 3.466 3.466 3.945 -0.479 RESID 44 (Q): CA 57.437 57.437 59.221 -1.784 RESID 44 (Q): CB 25.394 25.394 28.491 -3.098 RESID 45 (S): N 110.605 110.605 111.373 -0.768 RESID 45 (S): HA 4.211 4.211 4.443 -0.232 RESID 45 (S): CA 57.621 57.621 59.496 -1.875 RESID 45 (S): CB 60.094 60.094 63.368 -3.274 RESID 46 (S): N 115.075 115.075 115.413 -0.338 RESID 46 (S): HA 4.473 4.473 4.530 -0.057 RESID 46 (S): CA 55.739 55.739 58.166 -2.427 RESID 46 (S): CB 61.628 61.628 64.092 -2.464 RESID 47 (L): N 124.984 124.984 123.989 0.995 RESID 47 (L): HA 4.334 4.334 4.269 0.065 RESID 47 (L): CA 52.040 52.040 55.239 -3.199 RESID 47 (L): CB 39.810 39.810 42.537 -2.727 RESID 48 (T): N 111.152 111.152 113.654 -2.502 RESID 48 (T): HA 4.665 4.665 4.588 0.077 RESID 48 (T): CA 56.718 56.718 61.088 -4.370 RESID 48 (T): CB 69.103 69.103 70.390 -1.287 RESID 49 (E): N 124.552 124.552 124.541 0.011 RESID 49 (E): HA 3.194 3.194 4.336 -1.142 RESID 49 (E): CA 56.770 56.770 59.456 -2.686 RESID 49 (E): CB 26.148 26.148 29.744 -3.596 RESID 50 (E): N 118.615 118.615 119.722 -1.107 RESID 50 (E): HA 4.000 4.000 4.004 -0.004 RESID 50 (E): CA 57.357 57.357 58.649 -1.292 RESID 50 (E): CB 26.511 26.511 29.291 -2.780 RESID 51 (S): N 116.380 116.380 114.917 1.463 RESID 51 (S): HA 4.256 4.256 4.341 -0.085 RESID 51 (S): CA 58.825 58.825 61.849 -3.024 RESID 51 (S): CB 59.884 59.884 63.091 -3.207 RESID 52 (Y): N 125.611 125.611 117.685 7.926 RESID 52 (Y): CB 36.647 36.647 38.181 -1.534 RESID 53 (D): N 119.653 119.653 120.313 -0.660 RESID 53 (D): HA 4.115 4.115 4.103 0.012 RESID 53 (D): CA 54.553 54.553 57.167 -2.614 RESID 53 (D): CB 37.477 37.477 40.489 -3.012 RESID 54 (S): N 114.883 114.883 114.722 0.161 RESID 54 (S): HA 3.946 3.946 4.148 -0.202 RESID 54 (S): CA 59.741 59.741 61.073 -1.332 RESID 54 (S): CB 59.750 59.750 63.340 -3.590 RESID 55 (Y): N 123.933 123.933 122.901 1.032 RESID 55 (Y): HA 4.361 4.361 4.237 0.124 RESID 55 (Y): CA 57.213 57.213 61.188 -3.975 RESID 55 (Y): CB 34.024 34.024 38.308 -4.284 RESID 56 (L): N 119.758 119.758 119.283 0.475 RESID 56 (L): HA 3.252 3.252 3.524 -0.272 RESID 56 (L): CA 54.681 54.681 57.721 -3.041 RESID 56 (L): CB 38.151 38.151 41.259 -3.108 RESID 57 (K): N 118.487 118.487 119.059 -0.572 RESID 57 (K): HA 3.852 3.852 3.928 -0.076 RESID 57 (K): CA 56.090 56.090 59.700 -3.610 RESID 57 (K): CB 29.683 29.683 32.047 -2.364 RESID 58 (I): N 120.887 120.887 118.350 2.537 RESID 58 (I): HA 3.591 3.591 3.726 -0.135 RESID 58 (I): CA 61.366 61.366 64.207 -2.841 RESID 58 (I): CB 35.144 35.144 37.650 -2.506 RESID 59 (L): N 122.273 122.273 120.931 1.342 RESID 59 (L): HA 3.437 3.437 3.652 -0.215 RESID 59 (L): CA 54.847 54.847 58.062 -3.215 RESID 59 (L): CB 39.071 39.071 41.328 -2.257 RESID 60 (E): N 118.591 118.591 116.577 2.014 RESID 60 (E): HA 3.810 3.810 3.995 -0.185 RESID 60 (E): CA 56.156 56.156 59.006 -2.850 RESID 60 (E): CB 26.820 26.820 29.604 -2.784 RESID 61 (K): N 115.698 115.698 113.805 1.893 RESID 61 (K): HA 4.029 4.029 4.460 -0.431 RESID 61 (K): CA 54.164 54.164 56.085 -1.921 RESID 61 (K): CB 29.581 29.581 32.258 -2.676 RESID 62 (Q): N 114.863 114.863 118.769 -3.906 RESID 62 (Q): HA 3.851 3.851 4.276 -0.425 RESID 62 (Q): CA 52.258 52.258 55.339 -3.081 RESID 62 (Q): CB 25.186 25.186 29.372 -4.186 RESID 63 (G): N 101.724 101.724 107.291 -5.567 RESID 63 (G): CA 41.815 41.815 44.492 -2.678 RESID 64 (E): N 118.731 118.731 120.395 -1.664 RESID 64 (E): HA 4.137 4.137 4.587 -0.450 RESID 64 (E): CA 54.598 54.598 54.889 -0.291 RESID 64 (E): CB 28.312 28.312 31.404 -3.092 RESID 65 (F): N 123.366 123.366 126.095 -2.729 RESID 65 (F): HA 3.825 3.825 3.773 0.052 RESID 65 (F): CA 57.419 57.419 57.362 0.057 RESID 65 (F): CB 36.666 36.666 38.695 -2.029 RESID 66 (K): N 125.336 125.336 126.526 -1.190 RESID 66 (K): HA 4.168 4.168 4.007 0.161 RESID 66 (K): CA 53.226 53.226 55.941 -2.715 RESID 66 (K): CB 30.293 30.293 34.037 -3.744 RESID 67 (E): N 112.076 112.076 117.539 -5.463 RESID 67 (E): HA 4.069 4.069 4.149 -0.080 RESID 67 (E): CA 52.907 52.907 55.721 -2.814 RESID 67 (E): CB 29.378 29.378 32.304 -2.926 RESID 68 (F): N 118.706 118.706 120.820 -2.114 RESID 68 (F): CB 38.408 38.408 39.970 -1.562 RESID 69 (G): N 112.889 112.889 111.346 1.543 RESID 69 (G): CA 41.353 41.353 44.807 -3.454 RESID 70 (K): N 122.409 122.409 117.634 4.775 RESID 70 (K): HA 4.085 4.085 4.667 -0.582 RESID 70 (K): CA 54.418 54.418 55.197 -0.779 RESID 70 (K): CB 31.197 31.197 36.318 -5.121 RESID 71 (C): N 118.509 118.509 118.274 0.235 RESID 71 (C): HA 5.332 5.332 5.514 -0.182 RESID 71 (C): CA 54.655 54.655 56.487 -1.832 RESID 71 (C): CB 28.223 28.223 29.741 -1.518 RESID 72 (T): N 120.129 120.129 120.134 -0.005 RESID 72 (T): HA 4.272 4.272 4.459 -0.187 RESID 72 (T): CA 58.652 58.652 61.528 -2.876 RESID 72 (T): CB 68.199 68.199 71.098 -2.899 RESID 73 (Y): N 122.772 122.772 123.386 -0.614 RESID 73 (Y): HA 5.034 5.034 5.531 -0.497 RESID 73 (Y): CA 55.497 55.497 56.670 -1.173 RESID 73 (Y): CB 38.271 38.271 41.124 -2.853 RESID 74 (L): N 117.980 117.980 117.057 0.923 RESID 74 (L): HA 4.466 4.466 5.089 -0.623 RESID 74 (L): CA 51.805 51.805 53.562 -1.757 RESID 74 (L): CB 42.030 42.030 45.711 -3.681 RESID 75 (G): N 105.257 105.257 105.543 -0.286 RESID 75 (G): CA 42.799 42.799 44.398 -1.599 RESID 76 (Q): N 119.071 119.071 117.647 1.424 RESID 76 (Q): HA 4.938 4.938 4.957 -0.019 RESID 76 (Q): CA 52.495 52.495 54.931 -2.436 RESID 76 (Q): CB 30.498 30.498 33.720 -3.222 RESID 77 (I): N 123.550 123.550 123.247 0.303 RESID 77 (I): HA 4.992 4.992 5.200 -0.208 RESID 77 (I): CA 57.239 57.239 60.309 -3.070 RESID 77 (I): CB 36.664 36.664 39.751 -3.087 RESID 78 (K): N 127.532 127.532 127.855 -0.323 RESID 78 (K): HA 4.585 4.585 4.271 0.314 RESID 78 (K): CA 52.768 52.768 58.991 -6.223 RESID 78 (K): CB 32.536 32.536 32.962 -0.426 RESID 79 (D): N 128.019 128.019 117.674 10.345 RESID 79 (D): HA 4.168 4.168 4.606 -0.438 RESID 79 (D): CA 53.258 53.258 55.078 -1.820 RESID 79 (D): CB 36.826 36.826 41.417 -4.591 RESID 80 (N): N 110.608 110.608 116.223 -5.615 RESID 80 (N): HA 4.168 4.168 4.693 -0.525 RESID 80 (N): CA 51.912 51.912 53.145 -1.232 RESID 80 (N): CB 35.506 35.506 39.315 -3.809 RESID 81 (K): N 121.116 121.116 121.066 0.050 RESID 81 (K): HA 4.482 4.482 4.465 0.017 RESID 81 (K): CA 52.353 52.353 55.592 -3.239 RESID 81 (K): CB 32.119 32.119 33.706 -1.587 RESID 82 (K): N 119.259 119.259 121.606 -2.347 RESID 82 (K): HA 4.765 4.765 5.519 -0.753 RESID 82 (K): CA 52.722 52.722 54.974 -2.252 RESID 82 (K): CB 32.934 32.934 35.869 -2.935 RESID 83 (Y): N 118.176 118.176 120.142 -1.966 RESID 83 (Y): HA 5.275 5.275 4.994 0.281 RESID 83 (Y): CA 53.383 53.383 56.904 -3.521 RESID 83 (Y): CB 38.026 38.026 42.352 -4.326 RESID 84 (G): N 111.686 111.686 109.347 2.339 RESID 84 (G): CA 41.219 41.219 43.039 -1.820 RESID 85 (G): N 111.232 111.232 110.423 0.809 RESID 85 (G): CA 42.272 42.272 43.226 -0.954 RESID 86 (V): N 115.256 115.256 122.971 -7.715 RESID 86 (V): HA 5.127 5.127 5.276 -0.149 RESID 86 (V): CA 55.741 55.741 59.380 -3.639 RESID 86 (V): CB 33.129 33.129 34.704 -1.575 RESID 87 (I): N 125.124 125.124 130.531 -5.407 RESID 87 (I): HA 5.206 5.206 4.780 0.426 RESID 87 (I): CA 57.168 57.168 60.661 -3.493 RESID 87 (I): CB 36.590 36.590 37.434 -0.844 RESID 88 (I): N 128.056 128.056 129.682 -1.626 RESID 88 (I): HA 5.146 5.146 4.835 0.311 RESID 88 (I): CA 55.356 55.356 59.380 -4.024 RESID 88 (I): CB 39.847 39.847 39.960 -0.113 RESID 89 (V): N 128.326 128.326 127.719 0.607 RESID 89 (V): HA 4.387 4.387 5.240 -0.853 RESID 89 (V): CA 59.839 59.839 60.173 -0.334 RESID 89 (V): CB 30.295 30.295 32.786 -2.491 RESID 90 (V): N 128.738 128.738 124.552 4.186 RESID 90 (V): HA 4.207 4.207 4.813 -0.606 RESID 90 (V): CA 59.722 59.722 60.634 -0.912 RESID 90 (V): CB 31.537 31.537 35.789 -4.252 RESID 91 (K): N 126.004 126.004 130.236 -4.232 RESID 91 (K): HA 4.629 4.629 4.916 -0.287 RESID 91 (K): CA 52.972 52.972 55.789 -2.817 RESID 91 (K): CB 30.789 30.789 31.820 -1.031 RESID 92 (Y): N 123.932 123.932 124.450 -0.518 RESID 92 (Y): HA 4.940 4.940 4.817 0.123 RESID 92 (Y): CA 53.905 53.905 57.464 -3.559 RESID 92 (Y): CB 39.331 39.331 39.792 -0.461 RESID 93 (E): N 122.195 122.195 119.321 2.874 RESID 93 (E): HA 3.834 3.834 4.161 -0.327 RESID 93 (E): CA 57.465 57.465 58.747 -1.282 RESID 93 (E): CB 28.695 28.695 29.920 -1.225 RESID 94 (E): N 110.219 110.219 115.225 -5.006 RESID 94 (E): HA 4.440 4.440 4.548 -0.108 RESID 94 (E): CA 52.555 52.555 56.367 -3.812 RESID 94 (E): CB 26.861 26.861 33.051 -6.190 RESID 95 (G): N 106.566 106.566 109.296 -2.730 RESID 95 (G): CA 42.542 42.542 44.423 -1.881 RESID 96 (N): N 116.707 116.707 121.152 -4.445 RESID 96 (N): HA 5.720 5.720 6.008 -0.288 RESID 96 (N): CA 49.003 49.003 51.663 -2.660 RESID 96 (N): CB 37.602 37.602 40.590 -2.988 RESID 97 (V): N 122.002 122.002 123.346 -1.344 RESID 97 (V): HA 4.117 4.117 4.181 -0.064 RESID 97 (V): CA 58.404 58.404 60.442 -2.038 RESID 97 (V): CB 33.456 33.456 32.023 1.433 RESID 98 (N): N 124.376 124.376 126.167 -1.791 RESID 98 (N): HA 5.135 5.135 4.929 0.206 RESID 98 (N): CA 48.630 48.630 52.091 -3.461 RESID 98 (N): CB 36.031 36.031 38.060 -2.029 RESID 99 (Y): N 123.932 123.932 124.133 -0.201 RESID 99 (Y): HA 4.640 4.640 4.593 0.047 RESID 99 (Y): CA 55.468 55.468 58.471 -3.002 RESID 99 (Y): CB 38.122 38.122 38.318 -0.196 RESID 100 (S): N 115.327 115.327 120.469 -5.142 RESID 100 (S): HA 5.242 5.242 4.686 0.556 RESID 100 (S): CA 53.767 53.767 58.113 -4.346 RESID 100 (S): CB 60.649 60.649 61.650 -1.001 RESID 101 (L): N 130.521 130.521 126.337 4.184 RESID 101 (L): HA 4.978 4.978 4.618 0.360 RESID 101 (L): CA 51.756 51.756 54.259 -2.503 RESID 101 (L): CB 42.765 42.765 42.458 0.307 RESID 102 (A): N 121.373 121.373 126.461 -5.088 RESID 102 (A): HA 4.994 4.994 5.339 -0.345 RESID 102 (A): CA 48.505 48.505 49.934 -1.429 RESID 102 (A): CB 19.355 19.355 22.890 -3.535 RESID 103 (Y): N 120.633 120.633 120.472 0.161 RESID 103 (Y): HA 5.311 5.311 5.725 -0.414 RESID 103 (Y): CA 55.519 55.519 56.069 -0.550 RESID 103 (Y): CB 42.037 42.037 41.829 0.208 RESID 104 (D): N 118.129 118.129 119.375 -1.246 RESID 104 (D): HA 5.163 5.163 4.850 0.313 RESID 104 (D): CA 49.372 49.372 52.295 -2.923 RESID 104 (D): CB 39.054 39.054 43.775 -4.721 RESID 105 (E): N 115.031 115.031 118.250 -3.219 RESID 105 (E): HA 3.624 3.624 4.253 -0.629 RESID 105 (E): CA 55.976 55.976 58.130 -2.154 RESID 105 (E): CB 27.111 27.111 29.784 -2.673 RESID 106 (D): N 119.038 119.038 118.198 0.840 RESID 107 (M): N 111.995 111.995 114.781 -2.786 RESID 107 (M): HA 4.343 4.343 4.186 0.157 RESID 107 (M): CA 51.671 51.671 56.575 -4.904 RESID 107 (M): CB 21.629 21.629 30.657 -9.027 RESID 108 (N): N 117.079 117.079 117.410 -0.331 RESID 108 (N): HA 5.111 5.111 4.717 0.394 RESID 108 (N): CA 49.519 49.519 53.193 -3.674 RESID 108 (N): CB 37.221 37.221 39.572 -2.352 RESID 109 (L): N 122.211 122.211 122.310 -0.099 RESID 109 (L): HA 4.020 4.020 4.277 -0.257 RESID 109 (L): CA 52.898 52.898 56.471 -3.573 RESID 109 (L): CB 40.774 40.774 41.683 -0.909 RESID 110 (V): N 109.806 109.806 125.776 -15.970 RESID 110 (V): HA 4.551 4.551 4.282 0.269 RESID 110 (V): CA 57.276 57.276 62.345 -5.069 RESID 110 (V): CB 30.242 30.242 33.709 -3.467 RESID 111 (S): N 113.487 113.487 115.282 -1.795 RESID 111 (S): HA 4.476 4.476 4.714 -0.238 RESID 111 (S): CA 55.637 55.637 58.042 -2.405 RESID 111 (S): CB 61.288 61.288 65.909 -4.621 RESID 112 (F): N 126.988 126.988 125.867 1.121 RESID 112 (F): HA 4.991 4.991 5.134 -0.143 RESID 112 (F): CA 55.305 55.305 56.987 -1.682 RESID 112 (F): CB 40.128 40.128 42.208 -2.080 RESID 113 (T): N 120.333 120.333 122.784 -2.451 RESID 113 (T): HA 4.775 4.775 4.208 0.567 RESID 113 (T): CA 57.888 57.888 61.018 -3.130 RESID 113 (T): CB 69.193 69.193 71.483 -2.290 N HA C CA CB H RESID 3 (I): -1.233 -0.090 ----- -1.724 -1.439 ----- RESID 4 (L): 1.031 0.146 ----- -3.994 -1.365 ----- RESID 5 (K): 2.297 0.106 ----- -2.906 -1.961 ----- RESID 6 (E): 1.785 -0.360 ----- -3.432 -1.571 ----- RESID 7 (L): -3.098 -0.333 ----- -2.708 -1.960 ----- RESID 8 (P): ----- -0.182 ----- -2.870 -3.283 ----- RESID 9 (E): 1.810 -0.006 ----- -2.623 -2.852 ----- RESID 10 (G): 1.476 ----- ----- -2.304 ----- ----- RESID 11 (F): -0.329 -0.198 ----- -2.144 -0.945 ----- RESID 12 (D): 1.067 0.039 ----- -3.337 -1.060 ----- RESID 13 (K): 1.319 0.068 ----- -2.170 -1.914 ----- RESID 14 (E): 0.851 -0.092 ----- -2.993 -2.719 ----- RESID 15 (T): 0.322 -0.199 ----- -2.694 -3.180 ----- RESID 16 (V): 0.038 -0.194 ----- -2.354 -1.957 ----- RESID 17 (R): -1.075 -0.405 ----- -1.734 -2.714 ----- RESID 18 (K): -3.125 -0.313 ----- -1.814 -2.792 ----- RESID 19 (Q): 3.330 -0.474 ----- -0.868 -1.516 ----- RESID 20 (A): 2.478 -0.228 ----- -1.399 -3.350 ----- RESID 21 (M): -4.403 0.006 ----- -2.737 -1.472 ----- RESID 22 (E): 0.697 -0.098 ----- -2.809 -2.379 ----- RESID 23 (D): 3.226 0.344 ----- -2.691 -2.519 ----- RESID 24 (I): 4.410 0.151 ----- -2.219 -2.597 ----- RESID 25 (E): 1.346 -0.134 ----- -1.375 -3.360 ----- RESID 26 (I): 2.534 -0.091 ----- -0.415 -1.210 ----- RESID 27 (A): -1.371 ----- ----- ----- ----- ----- RESID 28 (Q): -3.075 ----- ----- ----- -2.653 ----- RESID 29 (S): 2.095 -0.274 ----- -0.356 -1.770 ----- RESID 30 (K): -5.613 0.536 ----- -0.863 -3.268 ----- RESID 31 (D): 1.061 0.685 ----- -3.940 -3.954 ----- RESID 32 (Y): 5.019 -1.330 ----- -1.484 -2.999 ----- RESID 33 (E): -3.512 -0.794 ----- -1.897 -3.176 ----- RESID 34 (S): 1.334 -0.274 ----- -1.745 -3.514 ----- RESID 35 (W): 1.720 ----- ----- -2.544 -3.954 ----- RESID 36 (K): -0.959 -0.834 ----- -3.505 -2.827 ----- RESID 37 (S): -4.385 -0.243 ----- -2.318 -2.107 ----- RESID 38 (R): 0.259 0.116 ----- -6.459 -4.459 ----- RESID 39 (F): 1.705 -0.166 ----- -3.350 -2.297 ----- RESID 40 (T): 0.925 -0.370 ----- -1.194 -4.710 ----- RESID 41 (K): 4.474 -0.360 ----- -2.464 -2.766 ----- RESID 42 (D): -3.700 -0.153 ----- -3.279 -3.234 ----- RESID 43 (L): -0.232 0.368 ----- -5.136 -1.641 ----- RESID 44 (Q): 0.921 -0.479 ----- -1.784 -3.098 ----- RESID 45 (S): -0.768 -0.232 ----- -1.875 -3.274 ----- RESID 46 (S): -0.338 -0.057 ----- -2.427 -2.464 ----- RESID 47 (L): 0.995 0.065 ----- -3.199 -2.727 ----- RESID 48 (T): -2.502 0.077 ----- -4.370 -1.287 ----- RESID 49 (E): 0.011 -1.142 ----- -2.686 -3.596 ----- RESID 50 (E): -1.107 -0.004 ----- -1.292 -2.780 ----- RESID 51 (S): 1.463 -0.085 ----- -3.024 -3.207 ----- RESID 52 (Y): 7.926 ----- ----- ----- -1.534 ----- RESID 53 (D): -0.660 0.012 ----- -2.614 -3.012 ----- RESID 54 (S): 0.161 -0.202 ----- -1.332 -3.590 ----- RESID 55 (Y): 1.032 0.124 ----- -3.975 -4.284 ----- RESID 56 (L): 0.475 -0.272 ----- -3.041 -3.108 ----- RESID 57 (K): -0.572 -0.076 ----- -3.610 -2.364 ----- RESID 58 (I): 2.537 -0.135 ----- -2.841 -2.506 ----- RESID 59 (L): 1.342 -0.215 ----- -3.215 -2.257 ----- RESID 60 (E): 2.014 -0.185 ----- -2.850 -2.784 ----- RESID 61 (K): 1.893 -0.431 ----- -1.921 -2.676 ----- RESID 62 (Q): -3.906 -0.425 ----- -3.081 -4.186 ----- RESID 63 (G): -5.567 ----- ----- -2.678 ----- ----- RESID 64 (E): -1.664 -0.450 ----- -0.291 -3.092 ----- RESID 65 (F): -2.729 0.052 ----- 0.057 -2.029 ----- RESID 66 (K): -1.190 0.161 ----- -2.715 -3.744 ----- RESID 67 (E): -5.463 -0.080 ----- -2.814 -2.926 ----- RESID 68 (F): -2.114 ----- ----- ----- -1.562 ----- RESID 69 (G): 1.543 ----- ----- -3.454 ----- ----- RESID 70 (K): 4.775 -0.582 ----- -0.779 -5.121 ----- RESID 71 (C): 0.235 -0.182 ----- -1.832 -1.518 ----- RESID 72 (T): -0.005 -0.187 ----- -2.876 -2.899 ----- RESID 73 (Y): -0.614 -0.497 ----- -1.173 -2.853 ----- RESID 74 (L): 0.923 -0.623 ----- -1.757 -3.681 ----- RESID 75 (G): -0.286 ----- ----- -1.599 ----- ----- RESID 76 (Q): 1.424 -0.019 ----- -2.436 -3.222 ----- RESID 77 (I): 0.303 -0.208 ----- -3.070 -3.087 ----- RESID 78 (K): -0.323 0.314 ----- -6.223 -0.426 ----- RESID 79 (D): 10.345 -0.438 ----- -1.820 -4.591 ----- RESID 80 (N): -5.615 -0.525 ----- -1.232 -3.809 ----- RESID 81 (K): 0.050 0.017 ----- -3.239 -1.587 ----- RESID 82 (K): -2.347 -0.753 ----- -2.252 -2.935 ----- RESID 83 (Y): -1.966 0.281 ----- -3.521 -4.326 ----- RESID 84 (G): 2.339 ----- ----- -1.820 ----- ----- RESID 85 (G): 0.809 ----- ----- -0.954 ----- ----- RESID 86 (V): -7.715 -0.149 ----- -3.639 -1.575 ----- RESID 87 (I): -5.407 0.426 ----- -3.493 -0.844 ----- RESID 88 (I): -1.626 0.311 ----- -4.024 -0.113 ----- RESID 89 (V): 0.607 -0.853 ----- -0.334 -2.491 ----- RESID 90 (V): 4.186 -0.606 ----- -0.912 -4.252 ----- RESID 91 (K): -4.232 -0.287 ----- -2.817 -1.031 ----- RESID 92 (Y): -0.518 0.123 ----- -3.559 -0.461 ----- RESID 93 (E): 2.874 -0.327 ----- -1.282 -1.225 ----- RESID 94 (E): -5.006 -0.108 ----- -3.812 -6.190 ----- RESID 95 (G): -2.730 ----- ----- -1.881 ----- ----- RESID 96 (N): -4.445 -0.288 ----- -2.660 -2.988 ----- RESID 97 (V): -1.344 -0.064 ----- -2.038 1.433 ----- RESID 98 (N): -1.791 0.206 ----- -3.461 -2.029 ----- RESID 99 (Y): -0.201 0.047 ----- -3.002 -0.196 ----- RESID 100 (S): -5.142 0.556 ----- -4.346 -1.001 ----- RESID 101 (L): 4.184 0.360 ----- -2.503 0.307 ----- RESID 102 (A): -5.088 -0.345 ----- -1.429 -3.535 ----- RESID 103 (Y): 0.161 -0.414 ----- -0.550 0.208 ----- RESID 104 (D): -1.246 0.313 ----- -2.923 -4.721 ----- RESID 105 (E): -3.219 -0.629 ----- -2.154 -2.673 ----- RESID 106 (D): 0.840 ----- ----- ----- ----- ----- RESID 107 (M): -2.786 0.157 ----- -4.904 -9.027 ----- RESID 108 (N): -0.331 0.394 ----- -3.674 -2.352 ----- RESID 109 (L): -0.099 -0.257 ----- -3.573 -0.909 ----- RESID 110 (V): -15.970 0.269 ----- -5.069 -3.467 ----- RESID 111 (S): -1.795 -0.238 ----- -2.405 -4.621 ----- RESID 112 (F): 1.121 -0.143 ----- -1.682 -2.080 ----- RESID 113 (T): -2.451 0.567 ----- -3.130 -2.290 ----- DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 110 Average Difference: 0.390 +/- 3.269 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 106 Average Difference: 0.114 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.808 ppm Count: 107 Average Difference: 2.547 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 2.965 ppm Count: 103 Average Difference: 2.611 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.646 -0.200 RESID 2 (E): CA 53.359 53.359 55.365 -2.006 RESID 2 (E): CB 29.108 29.108 32.565 -3.457 RESID 3 (I): N 123.144 123.144 123.447 -0.303 RESID 3 (I): HA 4.358 4.358 4.430 -0.072 RESID 3 (I): CA 57.727 57.727 59.498 -1.772 RESID 3 (I): CB 35.665 35.665 37.299 -1.634 RESID 4 (L): N 127.461 127.461 128.408 -0.947 RESID 4 (L): HA 4.554 4.554 4.445 0.109 RESID 4 (L): CA 51.011 51.011 54.747 -3.736 RESID 4 (L): CB 41.209 41.209 42.876 -1.667 RESID 5 (K): N 121.611 121.611 119.266 2.345 RESID 5 (K): HA 4.436 4.436 4.376 0.060 RESID 5 (K): CA 53.150 53.150 56.220 -3.070 RESID 5 (K): CB 29.359 29.359 31.900 -2.541 RESID 6 (E): N 115.825 115.825 116.721 -0.896 RESID 6 (E): HA 4.269 4.269 4.566 -0.297 RESID 6 (E): CA 51.331 51.331 54.775 -3.443 RESID 6 (E): CB 29.583 29.583 32.125 -2.542 RESID 7 (L): N 118.967 118.967 122.269 -3.302 RESID 7 (L): HA 4.311 4.311 4.669 -0.358 RESID 7 (L): CA 50.182 50.182 52.736 -2.554 RESID 7 (L): CB 39.422 39.422 41.440 -2.018 RESID 8 (P): HA 4.432 4.432 4.591 -0.159 RESID 8 (P): CA 59.119 59.119 62.118 -2.999 RESID 8 (P): CB 29.306 29.306 32.605 -3.300 RESID 9 (E): N 121.059 121.059 118.589 2.470 RESID 9 (E): HA 4.033 4.033 4.075 -0.042 RESID 9 (E): CA 55.281 55.281 57.962 -2.681 RESID 9 (E): CB 26.864 26.864 29.666 -2.802 RESID 10 (G): N 112.279 112.279 112.010 0.269 RESID 10 (G): CA 42.029 42.029 44.376 -2.347 RESID 11 (F): N 117.612 117.612 120.762 -3.150 RESID 11 (F): HA 4.660 4.660 4.782 -0.122 RESID 11 (F): CA 54.280 54.280 56.494 -2.214 RESID 11 (F): CB 39.721 39.721 40.628 -0.907 RESID 12 (D): N 121.568 121.568 121.079 0.489 RESID 12 (D): HA 4.875 4.875 4.827 0.048 RESID 12 (D): CA 49.676 49.676 52.739 -3.063 RESID 12 (D): CB 42.307 42.307 42.560 -0.253 RESID 13 (K): N 125.770 125.770 125.671 0.099 RESID 13 (K): HA 3.294 3.294 3.328 -0.034 RESID 13 (K): CA 58.046 58.046 60.383 -2.337 RESID 13 (K): CB 30.216 30.216 32.134 -1.918 RESID 14 (E): N 118.590 118.590 118.651 -0.061 RESID 14 (E): HA 4.090 4.090 4.130 -0.040 RESID 14 (E): CA 56.364 56.364 59.754 -3.390 RESID 14 (E): CB 26.479 26.479 29.293 -2.814 RESID 15 (T): N 118.372 118.372 117.903 0.469 RESID 15 (T): HA 3.737 3.737 4.035 -0.298 RESID 15 (T): CA 63.974 63.974 66.734 -2.760 RESID 15 (T): CB 65.565 65.565 68.822 -3.257 RESID 16 (V): N 121.083 121.083 122.411 -1.328 RESID 16 (V): HA 3.329 3.329 4.048 -0.719 RESID 16 (V): CA 64.214 64.214 66.260 -2.046 RESID 16 (V): CB 29.011 29.011 31.875 -2.864 RESID 17 (R): N 119.409 119.409 120.279 -0.870 RESID 17 (R): HA 3.737 3.737 3.998 -0.261 RESID 17 (R): CA 58.049 58.049 59.780 -1.731 RESID 17 (R): CB 27.401 27.401 30.153 -2.752 RESID 18 (K): N 116.168 116.168 118.855 -2.687 RESID 18 (K): HA 3.800 3.800 4.062 -0.262 RESID 18 (K): CA 57.031 57.031 58.867 -1.836 RESID 18 (K): CB 29.801 29.801 32.542 -2.741 RESID 19 (Q): N 120.008 120.008 119.254 0.754 RESID 19 (Q): HA 3.767 3.767 4.292 -0.525 RESID 19 (Q): CA 54.492 54.492 55.098 -0.606 RESID 19 (Q): CB 26.490 26.490 26.816 -0.326 RESID 20 (A): N 122.405 122.405 122.620 -0.215 RESID 20 (A): HA 4.404 4.404 4.490 -0.086 RESID 20 (A): CA 52.036 52.036 53.552 -1.516 RESID 20 (A): CB 16.407 16.407 19.517 -3.110 RESID 21 (M): N 115.042 115.042 119.516 -4.474 RESID 21 (M): HA 3.354 3.354 3.281 0.073 RESID 21 (M): CA 56.861 56.861 60.225 -3.365 RESID 21 (M): CB 30.538 30.538 32.505 -1.967 RESID 22 (E): N 118.882 118.882 119.825 -0.943 RESID 22 (E): HA 3.923 3.923 3.954 -0.031 RESID 22 (E): CA 56.675 56.675 59.901 -3.226 RESID 22 (E): CB 26.613 26.613 29.360 -2.747 RESID 23 (D): N 122.549 122.549 119.392 3.157 RESID 23 (D): HA 4.658 4.658 4.414 0.244 RESID 23 (D): CA 55.053 55.053 57.461 -2.408 RESID 23 (D): CB 37.479 37.479 40.016 -2.537 RESID 24 (I): N 123.580 123.580 120.166 3.414 RESID 24 (I): HA 3.678 3.678 3.686 -0.008 RESID 24 (I): CA 63.201 63.201 65.084 -1.883 RESID 24 (I): CB 35.138 35.138 37.945 -2.807 RESID 25 (E): N 120.591 120.591 120.136 0.455 RESID 25 (E): HA 3.885 3.885 4.136 -0.251 RESID 25 (E): CA 57.824 57.824 59.430 -1.606 RESID 25 (E): CB 25.883 25.883 29.742 -3.860 RESID 26 (I): N 121.350 121.350 118.397 2.953 RESID 26 (I): HA 3.718 3.718 3.804 -0.086 RESID 26 (I): CA 62.881 62.881 65.146 -2.265 RESID 26 (I): CB 35.324 35.324 38.193 -2.869 RESID 27 (A): N 120.204 120.204 121.279 -1.075 RESID 28 (Q): N 114.627 114.627 115.848 -1.221 RESID 28 (Q): CB 26.380 26.380 29.022 -2.642 RESID 29 (S): N 115.031 115.031 112.988 2.043 RESID 29 (S): HA 4.260 4.260 4.584 -0.324 RESID 29 (S): CA 57.768 57.768 57.443 0.325 RESID 29 (S): CB 61.367 61.367 63.545 -2.178 RESID 30 (K): N 112.834 112.834 119.374 -6.540 RESID 30 (K): HA 4.228 4.228 3.726 0.502 RESID 30 (K): CA 56.103 56.103 56.803 -0.700 RESID 30 (K): CB 26.478 26.478 29.284 -2.806 RESID 31 (D): N 121.067 121.067 119.374 1.693 RESID 31 (D): HA 4.877 4.877 4.292 0.586 RESID 31 (D): CA 49.742 49.742 53.770 -4.028 RESID 31 (D): CB 38.652 38.652 43.014 -4.362 RESID 32 (Y): N 126.671 126.671 121.080 5.591 RESID 32 (Y): HA 3.311 3.311 4.362 -1.051 RESID 32 (Y): CA 57.951 57.951 60.260 -2.309 RESID 32 (Y): CB 36.158 36.158 38.895 -2.737 RESID 33 (E): N 115.884 115.884 119.935 -4.051 RESID 33 (E): HA 3.442 3.442 4.071 -0.629 RESID 33 (E): CA 56.757 56.757 60.033 -3.276 RESID 33 (E): CB 26.095 26.095 28.947 -2.852 RESID 34 (S): N 116.060 116.060 114.530 1.530 RESID 34 (S): HA 4.026 4.026 4.205 -0.179 RESID 34 (S): CA 58.953 58.953 61.354 -2.401 RESID 34 (S): CB 59.683 59.683 63.092 -3.409 RESID 35 (W): N 123.977 123.977 122.156 1.821 RESID 35 (W): CA 57.894 57.894 59.133 -1.240 RESID 35 (W): CB 25.531 25.531 29.242 -3.711 RESID 36 (K): N 117.633 117.633 120.809 -3.176 RESID 36 (K): HA 3.128 3.128 3.919 -0.791 RESID 36 (K): CA 55.998 55.998 60.423 -4.425 RESID 36 (K): CB 29.304 29.304 32.212 -2.909 RESID 37 (S): N 109.835 109.835 112.500 -2.665 RESID 37 (S): HA 3.989 3.989 4.274 -0.285 RESID 37 (S): CA 57.765 57.765 60.640 -2.875 RESID 37 (S): CB 60.606 60.606 62.859 -2.253 RESID 38 (R): N 119.946 119.946 118.351 1.595 RESID 38 (R): HA 4.144 4.144 4.212 -0.068 RESID 38 (R): CA 51.208 51.208 55.751 -4.543 RESID 38 (R): CB 25.717 25.717 30.421 -4.704 RESID 39 (F): N 117.529 117.529 117.973 -0.444 RESID 39 (F): HA 4.855 4.855 5.069 -0.214 RESID 39 (F): CA 54.234 54.234 57.212 -2.978 RESID 39 (F): CB 37.547 37.547 41.176 -3.629 RESID 40 (T): N 113.296 113.296 112.901 0.395 RESID 40 (T): HA 3.991 3.991 4.324 -0.333 RESID 40 (T): CA 59.704 59.704 61.505 -1.801 RESID 40 (T): CB 66.175 66.175 70.118 -3.942 RESID 41 (K): N 124.924 124.924 122.184 2.740 RESID 41 (K): HA 3.713 3.713 3.977 -0.264 RESID 41 (K): CA 57.650 57.650 60.328 -2.678 RESID 41 (K): CB 29.363 29.363 32.184 -2.821 RESID 42 (D): N 116.255 116.255 120.088 -3.833 RESID 42 (D): HA 4.343 4.343 4.475 -0.132 RESID 42 (D): CA 53.841 53.841 56.775 -2.934 RESID 42 (D): CB 37.703 37.703 40.938 -3.235 RESID 43 (L): N 119.134 119.134 120.736 -1.602 RESID 43 (L): HA 4.320 4.320 3.932 0.388 RESID 43 (L): CA 52.423 52.423 57.178 -4.755 RESID 43 (L): CB 40.023 40.023 41.949 -1.926 RESID 44 (Q): N 119.455 119.455 117.380 2.075 RESID 44 (Q): HA 3.466 3.466 4.041 -0.575 RESID 44 (Q): CA 57.437 57.437 58.535 -1.098 RESID 44 (Q): CB 25.394 25.394 28.720 -3.326 RESID 45 (S): N 110.605 110.605 113.773 -3.168 RESID 45 (S): HA 4.211 4.211 4.431 -0.220 RESID 45 (S): CA 57.621 57.621 60.219 -2.598 RESID 45 (S): CB 60.094 60.094 63.446 -3.352 RESID 46 (S): N 115.075 115.075 115.444 -0.369 RESID 46 (S): HA 4.473 4.473 4.402 0.071 RESID 46 (S): CA 55.739 55.739 58.636 -2.897 RESID 46 (S): CB 61.628 61.628 63.741 -2.113 RESID 47 (L): N 124.984 124.984 123.187 1.797 RESID 47 (L): HA 4.334 4.334 4.276 0.058 RESID 47 (L): CA 52.040 52.040 55.587 -3.547 RESID 47 (L): CB 39.810 39.810 42.607 -2.797 RESID 48 (T): N 111.152 111.152 110.965 0.187 RESID 48 (T): HA 4.665 4.665 4.455 0.210 RESID 48 (T): CA 56.718 56.718 60.289 -3.571 RESID 48 (T): CB 69.103 69.103 71.733 -2.630 RESID 49 (E): N 124.552 124.552 123.583 0.969 RESID 49 (E): HA 3.194 3.194 3.370 -0.176 RESID 49 (E): CA 56.770 56.770 60.077 -3.307 RESID 49 (E): CB 26.148 26.148 29.192 -3.044 RESID 50 (E): N 118.615 118.615 118.667 -0.052 RESID 50 (E): HA 4.000 4.000 4.018 -0.018 RESID 50 (E): CA 57.357 57.357 59.112 -1.755 RESID 50 (E): CB 26.511 26.511 29.092 -2.581 RESID 51 (S): N 116.380 116.380 114.218 2.162 RESID 51 (S): HA 4.256 4.256 4.225 0.031 RESID 51 (S): CA 58.825 58.825 61.632 -2.807 RESID 51 (S): CB 59.884 59.884 62.909 -3.025 RESID 52 (Y): N 125.611 125.611 118.210 7.401 RESID 52 (Y): CB 36.647 36.647 37.775 -1.128 RESID 53 (D): N 119.653 119.653 119.680 -0.027 RESID 53 (D): HA 4.115 4.115 4.376 -0.261 RESID 53 (D): CA 54.553 54.553 57.916 -3.364 RESID 53 (D): CB 37.477 37.477 41.025 -3.548 RESID 54 (S): N 114.883 114.883 115.636 -0.753 RESID 54 (S): HA 3.946 3.946 4.091 -0.145 RESID 54 (S): CA 59.741 59.741 61.665 -1.924 RESID 54 (S): CB 59.750 59.750 62.974 -3.224 RESID 55 (Y): N 123.933 123.933 124.736 -0.803 RESID 55 (Y): HA 4.361 4.361 4.262 0.099 RESID 55 (Y): CA 57.213 57.213 61.234 -4.021 RESID 55 (Y): CB 34.024 34.024 38.349 -4.324 RESID 56 (L): N 119.758 119.758 117.643 2.115 RESID 56 (L): HA 3.252 3.252 3.680 -0.428 RESID 56 (L): CA 54.681 54.681 57.288 -2.607 RESID 56 (L): CB 38.151 38.151 41.270 -3.119 RESID 57 (K): N 118.487 118.487 119.137 -0.650 RESID 57 (K): HA 3.852 3.852 4.011 -0.159 RESID 57 (K): CA 56.090 56.090 58.954 -2.864 RESID 57 (K): CB 29.683 29.683 31.776 -2.093 RESID 58 (I): N 120.887 120.887 118.915 1.972 RESID 58 (I): HA 3.591 3.591 3.774 -0.183 RESID 58 (I): CA 61.366 61.366 64.032 -2.666 RESID 58 (I): CB 35.144 35.144 37.757 -2.612 RESID 59 (L): N 122.273 122.273 120.886 1.387 RESID 59 (L): HA 3.437 3.437 3.612 -0.175 RESID 59 (L): CA 54.847 54.847 58.059 -3.212 RESID 59 (L): CB 39.071 39.071 41.437 -2.366 RESID 60 (E): N 118.591 118.591 118.022 0.569 RESID 60 (E): HA 3.810 3.810 3.955 -0.145 RESID 60 (E): CA 56.156 56.156 58.964 -2.808 RESID 60 (E): CB 26.820 26.820 29.778 -2.958 RESID 61 (K): N 115.698 115.698 114.370 1.328 RESID 61 (K): HA 4.029 4.029 4.455 -0.426 RESID 61 (K): CA 54.164 54.164 56.146 -1.982 RESID 61 (K): CB 29.581 29.581 32.373 -2.792 RESID 62 (Q): N 114.863 114.863 118.741 -3.878 RESID 62 (Q): HA 3.851 3.851 4.248 -0.397 RESID 62 (Q): CA 52.258 52.258 55.297 -3.039 RESID 62 (Q): CB 25.186 25.186 29.120 -3.934 RESID 63 (G): N 101.724 101.724 107.774 -6.050 RESID 63 (G): CA 41.815 41.815 45.045 -3.230 RESID 64 (E): N 118.731 118.731 120.981 -2.250 RESID 64 (E): HA 4.137 4.137 4.805 -0.668 RESID 64 (E): CA 54.598 54.598 53.969 0.629 RESID 64 (E): CB 28.312 28.312 32.638 -4.326 RESID 65 (F): N 123.366 123.366 124.776 -1.410 RESID 65 (F): HA 3.825 3.825 3.868 -0.043 RESID 65 (F): CA 57.419 57.419 58.737 -1.318 RESID 65 (F): CB 36.666 36.666 39.332 -2.666 RESID 66 (K): N 125.336 125.336 126.705 -1.369 RESID 66 (K): HA 4.168 4.168 4.025 0.143 RESID 66 (K): CA 53.226 53.226 56.385 -3.159 RESID 66 (K): CB 30.293 30.293 33.934 -3.641 RESID 67 (E): N 112.076 112.076 116.736 -4.660 RESID 67 (E): HA 4.069 4.069 3.994 0.075 RESID 67 (E): CA 52.907 52.907 56.026 -3.119 RESID 67 (E): CB 29.378 29.378 31.750 -2.372 RESID 68 (F): N 118.706 118.706 120.749 -2.043 RESID 68 (F): CB 38.408 38.408 40.030 -1.622 RESID 69 (G): N 112.889 112.889 109.109 3.780 RESID 69 (G): CA 41.353 41.353 45.240 -3.887 RESID 70 (K): N 122.409 122.409 117.998 4.411 RESID 70 (K): HA 4.085 4.085 4.511 -0.426 RESID 70 (K): CA 54.418 54.418 55.636 -1.218 RESID 70 (K): CB 31.197 31.197 34.804 -3.607 RESID 71 (C): N 118.509 118.509 119.256 -0.747 RESID 71 (C): HA 5.332 5.332 5.124 0.208 RESID 71 (C): CA 54.655 54.655 57.005 -2.350 RESID 71 (C): CB 28.223 28.223 28.511 -0.288 RESID 72 (T): N 120.129 120.129 122.594 -2.465 RESID 72 (T): HA 4.272 4.272 4.371 -0.099 RESID 72 (T): CA 58.652 58.652 62.136 -3.484 RESID 72 (T): CB 68.199 68.199 68.566 -0.367 RESID 73 (Y): N 122.772 122.772 127.173 -4.401 RESID 73 (Y): HA 5.034 5.034 4.948 0.086 RESID 73 (Y): CA 55.497 55.497 58.210 -2.713 RESID 73 (Y): CB 38.271 38.271 39.376 -1.105 RESID 74 (L): N 117.980 117.980 119.445 -1.465 RESID 74 (L): HA 4.466 4.466 4.816 -0.350 RESID 74 (L): CA 51.805 51.805 53.690 -1.885 RESID 74 (L): CB 42.030 42.030 46.333 -4.303 RESID 75 (G): N 105.257 105.257 106.821 -1.564 RESID 75 (G): CA 42.799 42.799 44.410 -1.611 RESID 76 (Q): N 119.071 119.071 118.377 0.694 RESID 76 (Q): HA 4.938 4.938 4.944 -0.006 RESID 76 (Q): CA 52.495 52.495 54.797 -2.301 RESID 76 (Q): CB 30.498 30.498 34.000 -3.502 RESID 77 (I): N 123.550 123.550 122.331 1.219 RESID 77 (I): HA 4.992 4.992 5.235 -0.243 RESID 77 (I): CA 57.239 57.239 60.485 -3.246 RESID 77 (I): CB 36.664 36.664 39.724 -3.060 RESID 78 (K): N 127.532 127.532 127.169 0.363 RESID 78 (K): HA 4.585 4.585 4.025 0.560 RESID 78 (K): CA 52.768 52.768 60.113 -7.345 RESID 78 (K): CB 32.536 32.536 32.958 -0.422 RESID 79 (D): N 128.019 128.019 114.218 13.801 RESID 79 (D): HA 4.168 4.168 4.685 -0.517 RESID 79 (D): CA 53.258 53.258 55.867 -2.610 RESID 79 (D): CB 36.826 36.826 41.859 -5.033 RESID 80 (N): N 110.608 110.608 115.713 -5.105 RESID 80 (N): HA 4.168 4.168 4.735 -0.567 RESID 80 (N): CA 51.912 51.912 53.194 -1.282 RESID 80 (N): CB 35.506 35.506 39.106 -3.600 RESID 81 (K): N 121.116 121.116 121.642 -0.526 RESID 81 (K): HA 4.482 4.482 4.425 0.057 RESID 81 (K): CA 52.353 52.353 55.949 -3.595 RESID 81 (K): CB 32.119 32.119 34.004 -1.885 RESID 82 (K): N 119.259 119.259 120.872 -1.613 RESID 82 (K): HA 4.765 4.765 5.535 -0.770 RESID 82 (K): CA 52.722 52.722 54.081 -1.359 RESID 82 (K): CB 32.934 32.934 34.686 -1.752 RESID 83 (Y): N 118.176 118.176 119.201 -1.025 RESID 83 (Y): HA 5.275 5.275 4.919 0.356 RESID 83 (Y): CA 53.383 53.383 56.834 -3.450 RESID 83 (Y): CB 38.026 38.026 43.012 -4.986 RESID 84 (G): N 111.686 111.686 108.451 3.235 RESID 84 (G): CA 41.219 41.219 43.008 -1.789 RESID 85 (G): N 111.232 111.232 110.505 0.727 RESID 85 (G): CA 42.272 42.272 42.835 -0.563 RESID 86 (V): N 115.256 115.256 121.243 -5.987 RESID 86 (V): HA 5.127 5.127 4.684 0.443 RESID 86 (V): CA 55.741 55.741 60.594 -4.853 RESID 86 (V): CB 33.129 33.129 34.572 -1.444 RESID 87 (I): N 125.124 125.124 130.509 -5.385 RESID 87 (I): HA 5.206 5.206 4.505 0.701 RESID 87 (I): CA 57.168 57.168 60.877 -3.709 RESID 87 (I): CB 36.590 36.590 37.521 -0.931 RESID 88 (I): N 128.056 128.056 129.271 -1.215 RESID 88 (I): HA 5.146 5.146 5.000 0.146 RESID 88 (I): CA 55.356 55.356 59.218 -3.862 RESID 88 (I): CB 39.847 39.847 40.518 -0.671 RESID 89 (V): N 128.326 128.326 129.595 -1.269 RESID 89 (V): HA 4.387 4.387 5.029 -0.642 RESID 89 (V): CA 59.839 59.839 60.956 -1.117 RESID 89 (V): CB 30.295 30.295 33.240 -2.945 RESID 90 (V): N 128.738 128.738 128.169 0.569 RESID 90 (V): HA 4.207 4.207 4.721 -0.514 RESID 90 (V): CA 59.722 59.722 60.375 -0.653 RESID 90 (V): CB 31.537 31.537 35.457 -3.920 RESID 91 (K): N 126.004 126.004 130.054 -4.050 RESID 91 (K): HA 4.629 4.629 4.551 0.078 RESID 91 (K): CA 52.972 52.972 55.996 -3.024 RESID 91 (K): CB 30.789 30.789 31.888 -1.099 RESID 92 (Y): N 123.932 123.932 124.781 -0.849 RESID 92 (Y): HA 4.940 4.940 4.747 0.193 RESID 92 (Y): CA 53.905 53.905 57.549 -3.644 RESID 92 (Y): CB 39.331 39.331 40.173 -0.842 RESID 93 (E): N 122.195 122.195 120.099 2.096 RESID 93 (E): HA 3.834 3.834 4.108 -0.274 RESID 93 (E): CA 57.465 57.465 59.139 -1.674 RESID 93 (E): CB 28.695 28.695 29.932 -1.237 RESID 94 (E): N 110.219 110.219 114.868 -4.649 RESID 94 (E): HA 4.440 4.440 4.530 -0.090 RESID 94 (E): CA 52.555 52.555 56.055 -3.500 RESID 94 (E): CB 26.861 26.861 32.117 -5.256 RESID 95 (G): N 106.566 106.566 108.643 -2.077 RESID 95 (G): CA 42.542 42.542 44.704 -2.162 RESID 96 (N): N 116.707 116.707 120.679 -3.972 RESID 96 (N): HA 5.720 5.720 6.013 -0.293 RESID 96 (N): CA 49.003 49.003 52.487 -3.484 RESID 96 (N): CB 37.602 37.602 41.087 -3.485 RESID 97 (V): N 122.002 122.002 123.910 -1.908 RESID 97 (V): HA 4.117 4.117 4.265 -0.148 RESID 97 (V): CA 58.404 58.404 61.108 -2.704 RESID 97 (V): CB 33.456 33.456 33.894 -0.438 RESID 98 (N): N 124.376 124.376 126.347 -1.971 RESID 98 (N): HA 5.135 5.135 5.110 0.025 RESID 98 (N): CA 48.630 48.630 52.465 -3.835 RESID 98 (N): CB 36.031 36.031 38.447 -2.416 RESID 99 (Y): N 123.932 123.932 125.424 -1.492 RESID 99 (Y): HA 4.640 4.640 4.760 -0.120 RESID 99 (Y): CA 55.468 55.468 58.082 -2.614 RESID 99 (Y): CB 38.122 38.122 38.428 -0.306 RESID 100 (S): N 115.327 115.327 119.466 -4.139 RESID 100 (S): HA 5.242 5.242 4.613 0.629 RESID 100 (S): CA 53.767 53.767 58.135 -4.368 RESID 100 (S): CB 60.649 60.649 62.273 -1.624 RESID 101 (L): N 130.521 130.521 128.991 1.530 RESID 101 (L): HA 4.978 4.978 5.186 -0.208 RESID 101 (L): CA 51.756 51.756 53.897 -2.141 RESID 101 (L): CB 42.765 42.765 43.583 -0.818 RESID 102 (A): N 121.373 121.373 125.491 -4.118 RESID 102 (A): HA 4.994 4.994 5.096 -0.102 RESID 102 (A): CA 48.505 48.505 50.658 -2.153 RESID 102 (A): CB 19.355 19.355 22.781 -3.426 RESID 103 (Y): N 120.633 120.633 119.204 1.429 RESID 103 (Y): HA 5.311 5.311 5.567 -0.256 RESID 103 (Y): CA 55.519 55.519 54.209 1.310 RESID 103 (Y): CB 42.037 42.037 40.727 1.310 RESID 104 (D): N 118.129 118.129 118.485 -0.356 RESID 104 (D): HA 5.163 5.163 4.548 0.615 RESID 104 (D): CA 49.372 49.372 51.942 -2.570 RESID 104 (D): CB 39.054 39.054 41.511 -2.457 RESID 105 (E): N 115.031 115.031 118.873 -3.842 RESID 105 (E): HA 3.624 3.624 4.126 -0.502 RESID 105 (E): CA 55.976 55.976 59.760 -3.784 RESID 105 (E): CB 27.111 27.111 29.493 -2.382 RESID 106 (D): N 119.038 119.038 117.099 1.939 RESID 107 (M): N 111.995 111.995 116.208 -4.213 RESID 107 (M): HA 4.343 4.343 3.789 0.554 RESID 107 (M): CA 51.671 51.671 56.219 -4.548 RESID 107 (M): CB 21.629 21.629 30.675 -9.046 RESID 108 (N): N 117.079 117.079 117.439 -0.360 RESID 108 (N): HA 5.111 5.111 5.098 0.013 RESID 108 (N): CA 49.519 49.519 52.102 -2.583 RESID 108 (N): CB 37.221 37.221 40.449 -3.228 RESID 109 (L): N 122.211 122.211 124.280 -2.069 RESID 109 (L): HA 4.020 4.020 4.192 -0.172 RESID 109 (L): CA 52.898 52.898 56.744 -3.846 RESID 109 (L): CB 40.774 40.774 41.947 -1.173 RESID 110 (V): N 109.806 109.806 124.159 -14.353 RESID 110 (V): HA 4.551 4.551 4.454 0.098 RESID 110 (V): CA 57.276 57.276 62.357 -5.081 RESID 110 (V): CB 30.242 30.242 33.876 -3.634 RESID 111 (S): N 113.487 113.487 115.588 -2.101 RESID 111 (S): HA 4.476 4.476 4.830 -0.354 RESID 111 (S): CA 55.637 55.637 58.296 -2.659 RESID 111 (S): CB 61.288 61.288 65.876 -4.588 RESID 112 (F): N 126.988 126.988 126.078 0.910 RESID 112 (F): HA 4.991 4.991 5.680 -0.689 RESID 112 (F): CA 55.305 55.305 56.770 -1.465 RESID 112 (F): CB 40.128 40.128 42.772 -2.644 RESID 113 (T): N 120.333 120.333 121.200 -0.867 RESID 113 (T): HA 4.775 4.775 4.395 0.380 RESID 113 (T): CA 57.888 57.888 60.444 -2.556 RESID 113 (T): CB 69.193 69.193 71.587 -2.394 N HA C CA CB H RESID 3 (I): -0.303 -0.072 ----- -1.772 -1.634 ----- RESID 4 (L): -0.947 0.109 ----- -3.736 -1.667 ----- RESID 5 (K): 2.345 0.060 ----- -3.070 -2.541 ----- RESID 6 (E): -0.896 -0.297 ----- -3.443 -2.542 ----- RESID 7 (L): -3.302 -0.358 ----- -2.554 -2.018 ----- RESID 8 (P): ----- -0.159 ----- -2.999 -3.300 ----- RESID 9 (E): 2.470 -0.042 ----- -2.681 -2.802 ----- RESID 10 (G): 0.269 ----- ----- -2.347 ----- ----- RESID 11 (F): -3.150 -0.122 ----- -2.214 -0.907 ----- RESID 12 (D): 0.489 0.048 ----- -3.063 -0.253 ----- RESID 13 (K): 0.099 -0.034 ----- -2.337 -1.918 ----- RESID 14 (E): -0.061 -0.040 ----- -3.390 -2.814 ----- RESID 15 (T): 0.469 -0.298 ----- -2.760 -3.257 ----- RESID 16 (V): -1.328 -0.719 ----- -2.046 -2.864 ----- RESID 17 (R): -0.870 -0.261 ----- -1.731 -2.752 ----- RESID 18 (K): -2.687 -0.262 ----- -1.836 -2.741 ----- RESID 19 (Q): 0.754 -0.525 ----- -0.606 -0.326 ----- RESID 20 (A): -0.215 -0.086 ----- -1.516 -3.110 ----- RESID 21 (M): -4.474 0.073 ----- -3.365 -1.967 ----- RESID 22 (E): -0.943 -0.031 ----- -3.226 -2.747 ----- RESID 23 (D): 3.157 0.244 ----- -2.408 -2.537 ----- RESID 24 (I): 3.414 -0.008 ----- -1.883 -2.807 ----- RESID 25 (E): 0.455 -0.251 ----- -1.606 -3.860 ----- RESID 26 (I): 2.953 -0.086 ----- -2.265 -2.869 ----- RESID 27 (A): -1.075 ----- ----- ----- ----- ----- RESID 28 (Q): -1.221 ----- ----- ----- -2.642 ----- RESID 29 (S): 2.043 -0.324 ----- 0.325 -2.178 ----- RESID 30 (K): -6.540 0.502 ----- -0.700 -2.806 ----- RESID 31 (D): 1.693 0.586 ----- -4.028 -4.362 ----- RESID 32 (Y): 5.591 -1.051 ----- -2.309 -2.737 ----- RESID 33 (E): -4.051 -0.629 ----- -3.276 -2.852 ----- RESID 34 (S): 1.530 -0.179 ----- -2.401 -3.409 ----- RESID 35 (W): 1.821 ----- ----- -1.240 -3.711 ----- RESID 36 (K): -3.176 -0.791 ----- -4.425 -2.909 ----- RESID 37 (S): -2.665 -0.285 ----- -2.875 -2.253 ----- RESID 38 (R): 1.595 -0.068 ----- -4.543 -4.704 ----- RESID 39 (F): -0.444 -0.214 ----- -2.978 -3.629 ----- RESID 40 (T): 0.395 -0.333 ----- -1.801 -3.942 ----- RESID 41 (K): 2.740 -0.264 ----- -2.678 -2.821 ----- RESID 42 (D): -3.833 -0.132 ----- -2.934 -3.235 ----- RESID 43 (L): -1.602 0.388 ----- -4.755 -1.926 ----- RESID 44 (Q): 2.075 -0.575 ----- -1.098 -3.326 ----- RESID 45 (S): -3.168 -0.220 ----- -2.598 -3.352 ----- RESID 46 (S): -0.369 0.071 ----- -2.897 -2.113 ----- RESID 47 (L): 1.797 0.058 ----- -3.547 -2.797 ----- RESID 48 (T): 0.187 0.210 ----- -3.571 -2.630 ----- RESID 49 (E): 0.969 -0.176 ----- -3.307 -3.044 ----- RESID 50 (E): -0.052 -0.018 ----- -1.755 -2.581 ----- RESID 51 (S): 2.162 0.031 ----- -2.807 -3.025 ----- RESID 52 (Y): 7.401 ----- ----- ----- -1.128 ----- RESID 53 (D): -0.027 -0.261 ----- -3.364 -3.548 ----- RESID 54 (S): -0.753 -0.145 ----- -1.924 -3.224 ----- RESID 55 (Y): -0.803 0.099 ----- -4.021 -4.324 ----- RESID 56 (L): 2.115 -0.428 ----- -2.607 -3.119 ----- RESID 57 (K): -0.650 -0.159 ----- -2.864 -2.093 ----- RESID 58 (I): 1.972 -0.183 ----- -2.666 -2.612 ----- RESID 59 (L): 1.387 -0.175 ----- -3.212 -2.366 ----- RESID 60 (E): 0.569 -0.145 ----- -2.808 -2.958 ----- RESID 61 (K): 1.328 -0.426 ----- -1.982 -2.792 ----- RESID 62 (Q): -3.878 -0.397 ----- -3.039 -3.934 ----- RESID 63 (G): -6.050 ----- ----- -3.230 ----- ----- RESID 64 (E): -2.250 -0.668 ----- 0.629 -4.326 ----- RESID 65 (F): -1.410 -0.043 ----- -1.318 -2.666 ----- RESID 66 (K): -1.369 0.143 ----- -3.159 -3.641 ----- RESID 67 (E): -4.660 0.075 ----- -3.119 -2.372 ----- RESID 68 (F): -2.043 ----- ----- ----- -1.622 ----- RESID 69 (G): 3.780 ----- ----- -3.887 ----- ----- RESID 70 (K): 4.411 -0.426 ----- -1.218 -3.607 ----- RESID 71 (C): -0.747 0.208 ----- -2.350 -0.288 ----- RESID 72 (T): -2.465 -0.099 ----- -3.484 -0.367 ----- RESID 73 (Y): -4.401 0.086 ----- -2.713 -1.105 ----- RESID 74 (L): -1.465 -0.350 ----- -1.885 -4.303 ----- RESID 75 (G): -1.564 ----- ----- -1.611 ----- ----- RESID 76 (Q): 0.694 -0.006 ----- -2.301 -3.502 ----- RESID 77 (I): 1.219 -0.243 ----- -3.246 -3.060 ----- RESID 78 (K): 0.363 0.560 ----- -7.345 -0.422 ----- RESID 79 (D): 13.801 -0.517 ----- -2.610 -5.033 ----- RESID 80 (N): -5.105 -0.567 ----- -1.282 -3.600 ----- RESID 81 (K): -0.526 0.057 ----- -3.595 -1.885 ----- RESID 82 (K): -1.613 -0.770 ----- -1.359 -1.752 ----- RESID 83 (Y): -1.025 0.356 ----- -3.450 -4.986 ----- RESID 84 (G): 3.235 ----- ----- -1.789 ----- ----- RESID 85 (G): 0.727 ----- ----- -0.563 ----- ----- RESID 86 (V): -5.987 0.443 ----- -4.853 -1.444 ----- RESID 87 (I): -5.385 0.701 ----- -3.709 -0.931 ----- RESID 88 (I): -1.215 0.146 ----- -3.862 -0.671 ----- RESID 89 (V): -1.269 -0.642 ----- -1.117 -2.945 ----- RESID 90 (V): 0.569 -0.514 ----- -0.653 -3.920 ----- RESID 91 (K): -4.050 0.078 ----- -3.024 -1.099 ----- RESID 92 (Y): -0.849 0.193 ----- -3.644 -0.842 ----- RESID 93 (E): 2.096 -0.274 ----- -1.674 -1.237 ----- RESID 94 (E): -4.649 -0.090 ----- -3.500 -5.256 ----- RESID 95 (G): -2.077 ----- ----- -2.162 ----- ----- RESID 96 (N): -3.972 -0.293 ----- -3.484 -3.485 ----- RESID 97 (V): -1.908 -0.148 ----- -2.704 -0.438 ----- RESID 98 (N): -1.971 0.025 ----- -3.835 -2.416 ----- RESID 99 (Y): -1.492 -0.120 ----- -2.614 -0.306 ----- RESID 100 (S): -4.139 0.629 ----- -4.368 -1.624 ----- RESID 101 (L): 1.530 -0.208 ----- -2.141 -0.818 ----- RESID 102 (A): -4.118 -0.102 ----- -2.153 -3.426 ----- RESID 103 (Y): 1.429 -0.256 ----- 1.310 1.310 ----- RESID 104 (D): -0.356 0.615 ----- -2.570 -2.457 ----- RESID 105 (E): -3.842 -0.502 ----- -3.784 -2.382 ----- RESID 106 (D): 1.939 ----- ----- ----- ----- ----- RESID 107 (M): -4.213 0.554 ----- -4.548 -9.046 ----- RESID 108 (N): -0.360 0.013 ----- -2.583 -3.228 ----- RESID 109 (L): -2.069 -0.172 ----- -3.846 -1.173 ----- RESID 110 (V): -14.353 0.098 ----- -5.081 -3.634 ----- RESID 111 (S): -2.101 -0.354 ----- -2.659 -4.588 ----- RESID 112 (F): 0.910 -0.689 ----- -1.465 -2.644 ----- RESID 113 (T): -0.867 0.380 ----- -2.556 -2.394 ----- DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 110 Average Difference: 0.622 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 106 Average Difference: 0.090 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.915 ppm Count: 107 Average Difference: 2.652 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 2.973 ppm Count: 103 Average Difference: 2.645 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.453 -0.007 RESID 2 (E): CA 53.359 53.359 55.698 -2.339 RESID 2 (E): CB 29.108 29.108 30.644 -1.536 RESID 3 (I): N 123.144 123.144 121.691 1.453 RESID 3 (I): HA 4.358 4.358 4.323 0.035 RESID 3 (I): CA 57.727 57.727 59.242 -1.515 RESID 3 (I): CB 35.665 35.665 39.123 -3.458 RESID 4 (L): N 127.461 127.461 125.510 1.951 RESID 4 (L): HA 4.554 4.554 4.538 0.016 RESID 4 (L): CA 51.011 51.011 54.206 -3.195 RESID 4 (L): CB 41.209 41.209 42.078 -0.869 RESID 5 (K): N 121.611 121.611 121.023 0.588 RESID 5 (K): HA 4.436 4.436 4.213 0.223 RESID 5 (K): CA 53.150 53.150 57.173 -4.023 RESID 5 (K): CB 29.359 29.359 32.520 -3.161 RESID 6 (E): N 115.825 115.825 114.027 1.798 RESID 6 (E): HA 4.269 4.269 4.591 -0.322 RESID 6 (E): CA 51.331 51.331 54.703 -3.372 RESID 6 (E): CB 29.583 29.583 31.124 -1.541 RESID 7 (L): N 118.967 118.967 122.568 -3.601 RESID 7 (L): HA 4.311 4.311 4.652 -0.341 RESID 7 (L): CA 50.182 50.182 53.498 -3.316 RESID 7 (L): CB 39.422 39.422 41.328 -1.907 RESID 8 (P): HA 4.432 4.432 4.465 -0.033 RESID 8 (P): CA 59.119 59.119 62.608 -3.489 RESID 8 (P): CB 29.306 29.306 32.430 -3.124 RESID 9 (E): N 121.059 121.059 120.196 0.863 RESID 9 (E): HA 4.033 4.033 4.158 -0.125 RESID 9 (E): CA 55.281 55.281 56.864 -1.583 RESID 9 (E): CB 26.864 26.864 29.534 -2.670 RESID 10 (G): N 112.279 112.279 112.144 0.135 RESID 10 (G): CA 42.029 42.029 44.542 -2.513 RESID 11 (F): N 117.612 117.612 118.107 -0.495 RESID 11 (F): HA 4.660 4.660 4.834 -0.174 RESID 11 (F): CA 54.280 54.280 56.266 -1.986 RESID 11 (F): CB 39.721 39.721 40.670 -0.949 RESID 12 (D): N 121.568 121.568 121.243 0.325 RESID 12 (D): HA 4.875 4.875 4.808 0.067 RESID 12 (D): CA 49.676 49.676 52.812 -3.135 RESID 12 (D): CB 42.307 42.307 43.310 -1.003 RESID 13 (K): N 125.770 125.770 124.939 0.831 RESID 13 (K): HA 3.294 3.294 3.206 0.088 RESID 13 (K): CA 58.046 58.046 59.688 -1.643 RESID 13 (K): CB 30.216 30.216 32.234 -2.018 RESID 14 (E): N 118.590 118.590 118.286 0.304 RESID 14 (E): HA 4.090 4.090 4.234 -0.144 RESID 14 (E): CA 56.364 56.364 59.110 -2.746 RESID 14 (E): CB 26.479 26.479 29.894 -3.415 RESID 15 (T): N 118.372 118.372 118.359 0.013 RESID 15 (T): HA 3.737 3.737 4.039 -0.302 RESID 15 (T): CA 63.974 63.974 67.069 -3.095 RESID 15 (T): CB 65.565 65.565 68.907 -3.342 RESID 16 (V): N 121.083 121.083 121.847 -0.764 RESID 16 (V): HA 3.329 3.329 4.135 -0.806 RESID 16 (V): CA 64.214 64.214 65.896 -1.682 RESID 16 (V): CB 29.011 29.011 31.759 -2.748 RESID 17 (R): N 119.409 119.409 120.592 -1.183 RESID 17 (R): HA 3.737 3.737 4.133 -0.396 RESID 17 (R): CA 58.049 58.049 59.446 -1.397 RESID 17 (R): CB 27.401 27.401 30.063 -2.662 RESID 18 (K): N 116.168 116.168 117.892 -1.724 RESID 18 (K): HA 3.800 3.800 4.164 -0.364 RESID 18 (K): CA 57.031 57.031 58.331 -1.300 RESID 18 (K): CB 29.801 29.801 32.508 -2.707 RESID 19 (Q): N 120.008 120.008 118.960 1.048 RESID 19 (Q): HA 3.767 3.767 4.279 -0.512 RESID 19 (Q): CA 54.492 54.492 55.234 -0.742 RESID 19 (Q): CB 26.490 26.490 26.574 -0.084 RESID 20 (A): N 122.405 122.405 123.163 -0.758 RESID 20 (A): HA 4.404 4.404 4.430 -0.026 RESID 20 (A): CA 52.036 52.036 53.586 -1.550 RESID 20 (A): CB 16.407 16.407 19.316 -2.909 RESID 21 (M): N 115.042 115.042 119.864 -4.822 RESID 21 (M): HA 3.354 3.354 3.322 0.032 RESID 21 (M): CA 56.861 56.861 60.217 -3.356 RESID 21 (M): CB 30.538 30.538 32.362 -1.825 RESID 22 (E): N 118.882 118.882 119.142 -0.260 RESID 22 (E): HA 3.923 3.923 4.216 -0.293 RESID 22 (E): CA 56.675 56.675 59.354 -2.679 RESID 22 (E): CB 26.613 26.613 29.391 -2.778 RESID 23 (D): N 122.549 122.549 119.663 2.886 RESID 23 (D): HA 4.658 4.658 4.488 0.170 RESID 23 (D): CA 55.053 55.053 57.243 -2.190 RESID 23 (D): CB 37.479 37.479 40.440 -2.961 RESID 24 (I): N 123.580 123.580 119.860 3.720 RESID 24 (I): HA 3.678 3.678 3.694 -0.016 RESID 24 (I): CA 63.201 63.201 65.877 -2.676 RESID 24 (I): CB 35.138 35.138 37.684 -2.546 RESID 25 (E): N 120.591 120.591 119.621 0.970 RESID 25 (E): HA 3.885 3.885 4.027 -0.142 RESID 25 (E): CA 57.824 57.824 59.560 -1.736 RESID 25 (E): CB 25.883 25.883 29.429 -3.546 RESID 26 (I): N 121.350 121.350 119.125 2.225 RESID 26 (I): HA 3.718 3.718 3.790 -0.072 RESID 26 (I): CA 62.881 62.881 63.057 -0.176 RESID 26 (I): CB 35.324 35.324 36.444 -1.120 RESID 27 (A): N 120.204 120.204 121.895 -1.691 RESID 28 (Q): N 114.627 114.627 117.887 -3.260 RESID 28 (Q): CB 26.380 26.380 28.947 -2.567 RESID 29 (S): N 115.031 115.031 113.018 2.013 RESID 29 (S): HA 4.260 4.260 4.512 -0.252 RESID 29 (S): CA 57.768 57.768 58.405 -0.637 RESID 29 (S): CB 61.367 61.367 63.483 -2.116 RESID 30 (K): N 112.834 112.834 119.189 -6.355 RESID 30 (K): HA 4.228 4.228 3.805 0.423 RESID 30 (K): CA 56.103 56.103 57.104 -1.001 RESID 30 (K): CB 26.478 26.478 29.769 -3.291 RESID 31 (D): N 121.067 121.067 118.921 2.146 RESID 31 (D): HA 4.877 4.877 4.239 0.638 RESID 31 (D): CA 49.742 49.742 52.881 -3.139 RESID 31 (D): CB 38.652 38.652 42.659 -4.007 RESID 32 (Y): N 126.671 126.671 121.839 4.832 RESID 32 (Y): HA 3.311 3.311 4.511 -1.200 RESID 32 (Y): CA 57.951 57.951 57.961 -0.009 RESID 32 (Y): CB 36.158 36.158 39.578 -3.420 RESID 33 (E): N 115.884 115.884 117.927 -2.043 RESID 33 (E): HA 3.442 3.442 4.512 -1.070 RESID 33 (E): CA 56.757 56.757 57.185 -0.428 RESID 33 (E): CB 26.095 26.095 31.278 -5.183 RESID 34 (S): N 116.060 116.060 115.471 0.589 RESID 34 (S): HA 4.026 4.026 4.305 -0.279 RESID 34 (S): CA 58.953 58.953 60.873 -1.920 RESID 34 (S): CB 59.683 59.683 63.349 -3.666 RESID 35 (W): N 123.977 123.977 121.891 2.086 RESID 35 (W): CA 57.894 57.894 61.016 -3.122 RESID 35 (W): CB 25.531 25.531 29.579 -4.048 RESID 36 (K): N 117.633 117.633 118.965 -1.332 RESID 36 (K): HA 3.128 3.128 3.619 -0.491 RESID 36 (K): CA 55.998 55.998 59.381 -3.383 RESID 36 (K): CB 29.304 29.304 31.841 -2.537 RESID 37 (S): N 109.835 109.835 113.614 -3.779 RESID 37 (S): HA 3.989 3.989 4.297 -0.308 RESID 37 (S): CA 57.765 57.765 60.293 -2.528 RESID 37 (S): CB 60.606 60.606 62.694 -2.088 RESID 38 (R): N 119.946 119.946 118.267 1.679 RESID 38 (R): HA 4.144 4.144 4.371 -0.227 RESID 38 (R): CA 51.208 51.208 54.968 -3.760 RESID 38 (R): CB 25.717 25.717 30.554 -4.837 RESID 39 (F): N 117.529 117.529 118.506 -0.977 RESID 39 (F): HA 4.855 4.855 4.705 0.150 RESID 39 (F): CA 54.234 54.234 57.541 -3.307 RESID 39 (F): CB 37.547 37.547 40.291 -2.744 RESID 40 (T): N 113.296 113.296 113.316 -0.020 RESID 40 (T): HA 3.991 3.991 4.330 -0.339 RESID 40 (T): CA 59.704 59.704 61.611 -1.907 RESID 40 (T): CB 66.175 66.175 70.531 -4.356 RESID 41 (K): N 124.924 124.924 124.145 0.779 RESID 41 (K): HA 3.713 3.713 4.129 -0.416 RESID 41 (K): CA 57.650 57.650 60.145 -2.495 RESID 41 (K): CB 29.363 29.363 31.858 -2.495 RESID 42 (D): N 116.255 116.255 119.063 -2.808 RESID 42 (D): HA 4.343 4.343 4.453 -0.110 RESID 42 (D): CA 53.841 53.841 57.394 -3.553 RESID 42 (D): CB 37.703 37.703 40.859 -3.156 RESID 43 (L): N 119.134 119.134 120.154 -1.020 RESID 43 (L): HA 4.320 4.320 4.020 0.300 RESID 43 (L): CA 52.423 52.423 57.992 -5.569 RESID 43 (L): CB 40.023 40.023 41.888 -1.865 RESID 44 (Q): N 119.455 119.455 118.774 0.681 RESID 44 (Q): HA 3.466 3.466 3.783 -0.317 RESID 44 (Q): CA 57.437 57.437 59.117 -1.680 RESID 44 (Q): CB 25.394 25.394 28.482 -3.088 RESID 45 (S): N 110.605 110.605 114.479 -3.874 RESID 45 (S): HA 4.211 4.211 4.432 -0.221 RESID 45 (S): CA 57.621 57.621 59.336 -1.715 RESID 45 (S): CB 60.094 60.094 63.102 -3.008 RESID 46 (S): N 115.075 115.075 115.724 -0.649 RESID 46 (S): HA 4.473 4.473 4.581 -0.108 RESID 46 (S): CA 55.739 55.739 58.036 -2.297 RESID 46 (S): CB 61.628 61.628 63.916 -2.288 RESID 47 (L): N 124.984 124.984 124.119 0.865 RESID 47 (L): HA 4.334 4.334 4.230 0.104 RESID 47 (L): CA 52.040 52.040 55.358 -3.318 RESID 47 (L): CB 39.810 39.810 42.479 -2.669 RESID 48 (T): N 111.152 111.152 114.498 -3.346 RESID 48 (T): HA 4.665 4.665 4.474 0.191 RESID 48 (T): CA 56.718 56.718 61.360 -4.642 RESID 48 (T): CB 69.103 69.103 69.255 -0.153 RESID 49 (E): N 124.552 124.552 126.897 -2.345 RESID 49 (E): HA 3.194 3.194 4.219 -1.025 RESID 49 (E): CA 56.770 56.770 59.429 -2.659 RESID 49 (E): CB 26.148 26.148 29.537 -3.389 RESID 50 (E): N 118.615 118.615 119.271 -0.656 RESID 50 (E): HA 4.000 4.000 4.073 -0.073 RESID 50 (E): CA 57.357 57.357 58.201 -0.844 RESID 50 (E): CB 26.511 26.511 29.384 -2.873 RESID 51 (S): N 116.380 116.380 114.386 1.994 RESID 51 (S): HA 4.256 4.256 4.431 -0.175 RESID 51 (S): CA 58.825 58.825 59.993 -1.168 RESID 51 (S): CB 59.884 59.884 63.934 -4.050 RESID 52 (Y): N 125.611 125.611 114.006 11.605 RESID 52 (Y): CB 36.647 36.647 39.521 -2.874 RESID 53 (D): N 119.653 119.653 119.534 0.119 RESID 53 (D): HA 4.115 4.115 4.549 -0.434 RESID 53 (D): CA 54.553 54.553 55.180 -0.627 RESID 53 (D): CB 37.477 37.477 42.018 -4.541 RESID 54 (S): N 114.883 114.883 117.012 -2.129 RESID 54 (S): HA 3.946 3.946 4.246 -0.300 RESID 54 (S): CA 59.741 59.741 60.617 -0.875 RESID 54 (S): CB 59.750 59.750 63.233 -3.483 RESID 55 (Y): N 123.933 123.933 123.251 0.682 RESID 55 (Y): HA 4.361 4.361 4.226 0.135 RESID 55 (Y): CA 57.213 57.213 61.266 -4.053 RESID 55 (Y): CB 34.024 34.024 38.111 -4.087 RESID 56 (L): N 119.758 119.758 116.944 2.814 RESID 56 (L): HA 3.252 3.252 3.682 -0.430 RESID 56 (L): CA 54.681 54.681 56.874 -2.193 RESID 56 (L): CB 38.151 38.151 41.339 -3.188 RESID 57 (K): N 118.487 118.487 117.599 0.888 RESID 57 (K): HA 3.852 3.852 4.272 -0.420 RESID 57 (K): CA 56.090 56.090 57.647 -1.556 RESID 57 (K): CB 29.683 29.683 31.808 -2.125 RESID 58 (I): N 120.887 120.887 119.161 1.726 RESID 58 (I): HA 3.591 3.591 3.782 -0.191 RESID 58 (I): CA 61.366 61.366 63.773 -2.407 RESID 58 (I): CB 35.144 35.144 38.082 -2.938 RESID 59 (L): N 122.273 122.273 120.402 1.871 RESID 59 (L): HA 3.437 3.437 3.653 -0.216 RESID 59 (L): CA 54.847 54.847 58.082 -3.235 RESID 59 (L): CB 39.071 39.071 41.590 -2.519 RESID 60 (E): N 118.591 118.591 117.125 1.466 RESID 60 (E): HA 3.810 3.810 4.034 -0.224 RESID 60 (E): CA 56.156 56.156 58.785 -2.629 RESID 60 (E): CB 26.820 26.820 29.232 -2.412 RESID 61 (K): N 115.698 115.698 116.329 -0.631 RESID 61 (K): HA 4.029 4.029 4.479 -0.450 RESID 61 (K): CA 54.164 54.164 56.197 -2.033 RESID 61 (K): CB 29.581 29.581 32.175 -2.594 RESID 62 (Q): N 114.863 114.863 118.739 -3.876 RESID 62 (Q): HA 3.851 3.851 4.311 -0.460 RESID 62 (Q): CA 52.258 52.258 54.829 -2.571 RESID 62 (Q): CB 25.186 25.186 28.775 -3.589 RESID 63 (G): N 101.724 101.724 108.089 -6.365 RESID 63 (G): CA 41.815 41.815 44.884 -3.069 RESID 64 (E): N 118.731 118.731 121.131 -2.400 RESID 64 (E): HA 4.137 4.137 4.718 -0.581 RESID 64 (E): CA 54.598 54.598 54.577 0.021 RESID 64 (E): CB 28.312 28.312 31.752 -3.440 RESID 65 (F): N 123.366 123.366 122.689 0.677 RESID 65 (F): HA 3.825 3.825 3.933 -0.108 RESID 65 (F): CA 57.419 57.419 57.656 -0.237 RESID 65 (F): CB 36.666 36.666 38.888 -2.222 RESID 66 (K): N 125.336 125.336 126.467 -1.131 RESID 66 (K): HA 4.168 4.168 4.038 0.130 RESID 66 (K): CA 53.226 53.226 55.968 -2.741 RESID 66 (K): CB 30.293 30.293 33.984 -3.691 RESID 67 (E): N 112.076 112.076 117.886 -5.810 RESID 67 (E): HA 4.069 4.069 4.236 -0.167 RESID 67 (E): CA 52.907 52.907 56.086 -3.179 RESID 67 (E): CB 29.378 29.378 32.111 -2.733 RESID 68 (F): N 118.706 118.706 122.021 -3.315 RESID 68 (F): CB 38.408 38.408 39.705 -1.297 RESID 69 (G): N 112.889 112.889 112.003 0.886 RESID 69 (G): CA 41.353 41.353 44.484 -3.131 RESID 70 (K): N 122.409 122.409 119.598 2.811 RESID 70 (K): HA 4.085 4.085 4.484 -0.399 RESID 70 (K): CA 54.418 54.418 55.726 -1.308 RESID 70 (K): CB 31.197 31.197 34.586 -3.389 RESID 71 (C): N 118.509 118.509 117.813 0.696 RESID 71 (C): HA 5.332 5.332 4.924 0.408 RESID 71 (C): CA 54.655 54.655 57.430 -2.775 RESID 71 (C): CB 28.223 28.223 28.241 -0.018 RESID 72 (T): N 120.129 120.129 121.745 -1.616 RESID 72 (T): HA 4.272 4.272 4.303 -0.031 RESID 72 (T): CA 58.652 58.652 62.241 -3.589 RESID 72 (T): CB 68.199 68.199 69.584 -1.385 RESID 73 (Y): N 122.772 122.772 124.713 -1.941 RESID 73 (Y): HA 5.034 5.034 5.222 -0.188 RESID 73 (Y): CA 55.497 55.497 56.896 -1.399 RESID 73 (Y): CB 38.271 38.271 40.448 -2.177 RESID 74 (L): N 117.980 117.980 116.666 1.314 RESID 74 (L): HA 4.466 4.466 5.094 -0.628 RESID 74 (L): CA 51.805 51.805 53.361 -1.556 RESID 74 (L): CB 42.030 42.030 45.734 -3.704 RESID 75 (G): N 105.257 105.257 104.547 0.710 RESID 75 (G): CA 42.799 42.799 44.961 -2.162 RESID 76 (Q): N 119.071 119.071 116.636 2.435 RESID 76 (Q): HA 4.938 4.938 4.703 0.235 RESID 76 (Q): CA 52.495 52.495 54.965 -2.470 RESID 76 (Q): CB 30.498 30.498 32.938 -2.440 RESID 77 (I): N 123.550 123.550 122.053 1.497 RESID 77 (I): HA 4.992 4.992 5.169 -0.177 RESID 77 (I): CA 57.239 57.239 60.415 -3.176 RESID 77 (I): CB 36.664 36.664 39.370 -2.706 RESID 78 (K): N 127.532 127.532 127.950 -0.418 RESID 78 (K): HA 4.585 4.585 4.586 -0.001 RESID 78 (K): CA 52.768 52.768 54.876 -2.108 RESID 78 (K): CB 32.536 32.536 33.340 -0.804 RESID 79 (D): N 128.019 128.019 126.429 1.590 RESID 79 (D): HA 4.168 4.168 4.272 -0.104 RESID 79 (D): CA 53.258 53.258 57.056 -3.799 RESID 79 (D): CB 36.826 36.826 40.064 -3.238 RESID 80 (N): N 110.608 110.608 116.987 -6.379 RESID 80 (N): HA 4.168 4.168 4.890 -0.722 RESID 80 (N): CA 51.912 51.912 53.200 -1.288 RESID 80 (N): CB 35.506 35.506 41.394 -5.888 RESID 81 (K): N 121.116 121.116 121.731 -0.615 RESID 81 (K): HA 4.482 4.482 4.517 -0.035 RESID 81 (K): CA 52.353 52.353 54.505 -2.152 RESID 81 (K): CB 32.119 32.119 34.672 -2.554 RESID 82 (K): N 119.259 119.259 122.361 -3.102 RESID 82 (K): HA 4.765 4.765 5.231 -0.466 RESID 82 (K): CA 52.722 52.722 55.514 -2.792 RESID 82 (K): CB 32.934 32.934 34.793 -1.859 RESID 83 (Y): N 118.176 118.176 120.565 -2.389 RESID 83 (Y): HA 5.275 5.275 4.916 0.359 RESID 83 (Y): CA 53.383 53.383 56.637 -3.254 RESID 83 (Y): CB 38.026 38.026 43.393 -5.367 RESID 84 (G): N 111.686 111.686 107.605 4.081 RESID 84 (G): CA 41.219 41.219 42.909 -1.690 RESID 85 (G): N 111.232 111.232 108.893 2.339 RESID 85 (G): CA 42.272 42.272 43.283 -1.011 RESID 86 (V): N 115.256 115.256 122.198 -6.942 RESID 86 (V): HA 5.127 5.127 5.136 -0.009 RESID 86 (V): CA 55.741 55.741 60.011 -4.271 RESID 86 (V): CB 33.129 33.129 35.597 -2.468 RESID 87 (I): N 125.124 125.124 130.904 -5.780 RESID 87 (I): HA 5.206 5.206 4.557 0.649 RESID 87 (I): CA 57.168 57.168 60.567 -3.399 RESID 87 (I): CB 36.590 36.590 37.596 -1.006 RESID 88 (I): N 128.056 128.056 129.390 -1.334 RESID 88 (I): HA 5.146 5.146 4.945 0.201 RESID 88 (I): CA 55.356 55.356 59.180 -3.824 RESID 88 (I): CB 39.847 39.847 39.986 -0.139 RESID 89 (V): N 128.326 128.326 127.062 1.264 RESID 89 (V): HA 4.387 4.387 5.223 -0.836 RESID 89 (V): CA 59.839 59.839 60.422 -0.583 RESID 89 (V): CB 30.295 30.295 32.627 -2.332 RESID 90 (V): N 128.738 128.738 122.809 5.929 RESID 90 (V): HA 4.207 4.207 4.788 -0.581 RESID 90 (V): CA 59.722 59.722 60.208 -0.486 RESID 90 (V): CB 31.537 31.537 34.988 -3.451 RESID 91 (K): N 126.004 126.004 130.577 -4.573 RESID 91 (K): HA 4.629 4.629 4.512 0.117 RESID 91 (K): CA 52.972 52.972 55.968 -2.996 RESID 91 (K): CB 30.789 30.789 31.161 -0.372 RESID 92 (Y): N 123.932 123.932 124.756 -0.824 RESID 92 (Y): HA 4.940 4.940 4.740 0.200 RESID 92 (Y): CA 53.905 53.905 58.014 -4.109 RESID 92 (Y): CB 39.331 39.331 39.733 -0.402 RESID 93 (E): N 122.195 122.195 119.860 2.335 RESID 93 (E): HA 3.834 3.834 4.157 -0.323 RESID 93 (E): CA 57.465 57.465 58.971 -1.506 RESID 93 (E): CB 28.695 28.695 29.964 -1.269 RESID 94 (E): N 110.219 110.219 115.202 -4.983 RESID 94 (E): HA 4.440 4.440 4.532 -0.092 RESID 94 (E): CA 52.555 52.555 56.165 -3.610 RESID 94 (E): CB 26.861 26.861 31.880 -5.019 RESID 95 (G): N 106.566 106.566 107.640 -1.074 RESID 95 (G): CA 42.542 42.542 45.271 -2.729 RESID 96 (N): N 116.707 116.707 120.760 -4.053 RESID 96 (N): HA 5.720 5.720 5.950 -0.230 RESID 96 (N): CA 49.003 49.003 51.348 -2.345 RESID 96 (N): CB 37.602 37.602 40.126 -2.524 RESID 97 (V): N 122.002 122.002 124.182 -2.180 RESID 97 (V): HA 4.117 4.117 4.028 0.089 RESID 97 (V): CA 58.404 58.404 61.139 -2.735 RESID 97 (V): CB 33.456 33.456 31.648 1.808 RESID 98 (N): N 124.376 124.376 126.606 -2.230 RESID 98 (N): HA 5.135 5.135 4.736 0.399 RESID 98 (N): CA 48.630 48.630 51.649 -3.019 RESID 98 (N): CB 36.031 36.031 37.387 -1.356 RESID 99 (Y): N 123.932 123.932 124.441 -0.509 RESID 99 (Y): HA 4.640 4.640 4.560 0.080 RESID 99 (Y): CA 55.468 55.468 58.151 -2.683 RESID 99 (Y): CB 38.122 38.122 37.397 0.726 RESID 100 (S): N 115.327 115.327 120.640 -5.313 RESID 100 (S): HA 5.242 5.242 4.620 0.622 RESID 100 (S): CA 53.767 53.767 58.548 -4.781 RESID 100 (S): CB 60.649 60.649 62.227 -1.577 RESID 101 (L): N 130.521 130.521 126.630 3.891 RESID 101 (L): HA 4.978 4.978 5.198 -0.220 RESID 101 (L): CA 51.756 51.756 53.811 -2.055 RESID 101 (L): CB 42.765 42.765 43.969 -1.204 RESID 102 (A): N 121.373 121.373 125.331 -3.958 RESID 102 (A): HA 4.994 4.994 5.174 -0.180 RESID 102 (A): CA 48.505 48.505 50.778 -2.273 RESID 102 (A): CB 19.355 19.355 22.708 -3.353 RESID 103 (Y): N 120.633 120.633 118.209 2.424 RESID 103 (Y): HA 5.311 5.311 5.479 -0.168 RESID 103 (Y): CA 55.519 55.519 55.542 -0.023 RESID 103 (Y): CB 42.037 42.037 40.060 1.977 RESID 104 (D): N 118.129 118.129 119.804 -1.675 RESID 104 (D): HA 5.163 5.163 4.760 0.403 RESID 104 (D): CA 49.372 49.372 52.452 -3.080 RESID 104 (D): CB 39.054 39.054 43.484 -4.430 RESID 105 (E): N 115.031 115.031 118.704 -3.673 RESID 105 (E): HA 3.624 3.624 4.270 -0.646 RESID 105 (E): CA 55.976 55.976 58.444 -2.468 RESID 105 (E): CB 27.111 27.111 29.813 -2.702 RESID 106 (D): N 119.038 119.038 119.559 -0.521 RESID 107 (M): N 111.995 111.995 111.928 0.067 RESID 107 (M): HA 4.343 4.343 4.049 0.294 RESID 107 (M): CA 51.671 51.671 55.675 -4.005 RESID 107 (M): CB 21.629 21.629 33.786 -12.157 RESID 108 (N): N 117.079 117.079 118.208 -1.129 RESID 108 (N): HA 5.111 5.111 4.881 0.230 RESID 108 (N): CA 49.519 49.519 51.343 -1.824 RESID 108 (N): CB 37.221 37.221 38.553 -1.332 RESID 109 (L): N 122.211 122.211 122.509 -0.298 RESID 109 (L): HA 4.020 4.020 4.201 -0.181 RESID 109 (L): CA 52.898 52.898 54.702 -1.804 RESID 109 (L): CB 40.774 40.774 38.658 2.116 RESID 110 (V): N 109.806 109.806 126.761 -16.955 RESID 110 (V): HA 4.551 4.551 4.066 0.485 RESID 110 (V): CA 57.276 57.276 62.877 -5.601 RESID 110 (V): CB 30.242 30.242 32.681 -2.439 RESID 111 (S): N 113.487 113.487 115.098 -1.611 RESID 111 (S): HA 4.476 4.476 4.665 -0.189 RESID 111 (S): CA 55.637 55.637 58.695 -3.058 RESID 111 (S): CB 61.288 61.288 64.884 -3.596 RESID 112 (F): N 126.988 126.988 128.063 -1.075 RESID 112 (F): HA 4.991 4.991 4.859 0.132 RESID 112 (F): CA 55.305 55.305 57.144 -1.839 RESID 112 (F): CB 40.128 40.128 41.148 -1.020 RESID 113 (T): N 120.333 120.333 119.669 0.664 RESID 113 (T): HA 4.775 4.775 4.742 0.033 RESID 113 (T): CA 57.888 57.888 60.224 -2.336 RESID 113 (T): CB 69.193 69.193 72.044 -2.851 N HA C CA CB H RESID 3 (I): 1.453 0.035 ----- -1.515 -3.458 ----- RESID 4 (L): 1.951 0.016 ----- -3.195 -0.869 ----- RESID 5 (K): 0.588 0.223 ----- -4.023 -3.161 ----- RESID 6 (E): 1.798 -0.322 ----- -3.372 -1.541 ----- RESID 7 (L): -3.601 -0.341 ----- -3.316 -1.907 ----- RESID 8 (P): ----- -0.033 ----- -3.489 -3.124 ----- RESID 9 (E): 0.863 -0.125 ----- -1.583 -2.670 ----- RESID 10 (G): 0.135 ----- ----- -2.513 ----- ----- RESID 11 (F): -0.495 -0.174 ----- -1.986 -0.949 ----- RESID 12 (D): 0.325 0.067 ----- -3.135 -1.003 ----- RESID 13 (K): 0.831 0.088 ----- -1.643 -2.018 ----- RESID 14 (E): 0.304 -0.144 ----- -2.746 -3.415 ----- RESID 15 (T): 0.013 -0.302 ----- -3.095 -3.342 ----- RESID 16 (V): -0.764 -0.806 ----- -1.682 -2.748 ----- RESID 17 (R): -1.183 -0.396 ----- -1.397 -2.662 ----- RESID 18 (K): -1.724 -0.364 ----- -1.300 -2.707 ----- RESID 19 (Q): 1.048 -0.512 ----- -0.742 -0.084 ----- RESID 20 (A): -0.758 -0.026 ----- -1.550 -2.909 ----- RESID 21 (M): -4.822 0.032 ----- -3.356 -1.825 ----- RESID 22 (E): -0.260 -0.293 ----- -2.679 -2.778 ----- RESID 23 (D): 2.886 0.170 ----- -2.190 -2.961 ----- RESID 24 (I): 3.720 -0.016 ----- -2.676 -2.546 ----- RESID 25 (E): 0.970 -0.142 ----- -1.736 -3.546 ----- RESID 26 (I): 2.225 -0.072 ----- -0.176 -1.120 ----- RESID 27 (A): -1.691 ----- ----- ----- ----- ----- RESID 28 (Q): -3.260 ----- ----- ----- -2.567 ----- RESID 29 (S): 2.013 -0.252 ----- -0.637 -2.116 ----- RESID 30 (K): -6.355 0.423 ----- -1.001 -3.291 ----- RESID 31 (D): 2.146 0.638 ----- -3.139 -4.007 ----- RESID 32 (Y): 4.832 -1.200 ----- -0.009 -3.420 ----- RESID 33 (E): -2.043 -1.070 ----- -0.428 -5.183 ----- RESID 34 (S): 0.589 -0.279 ----- -1.920 -3.666 ----- RESID 35 (W): 2.086 ----- ----- -3.122 -4.048 ----- RESID 36 (K): -1.332 -0.491 ----- -3.383 -2.537 ----- RESID 37 (S): -3.779 -0.308 ----- -2.528 -2.088 ----- RESID 38 (R): 1.679 -0.227 ----- -3.760 -4.837 ----- RESID 39 (F): -0.977 0.150 ----- -3.307 -2.744 ----- RESID 40 (T): -0.020 -0.339 ----- -1.907 -4.356 ----- RESID 41 (K): 0.779 -0.416 ----- -2.495 -2.495 ----- RESID 42 (D): -2.808 -0.110 ----- -3.553 -3.156 ----- RESID 43 (L): -1.020 0.300 ----- -5.569 -1.865 ----- RESID 44 (Q): 0.681 -0.317 ----- -1.680 -3.088 ----- RESID 45 (S): -3.874 -0.221 ----- -1.715 -3.008 ----- RESID 46 (S): -0.649 -0.108 ----- -2.297 -2.288 ----- RESID 47 (L): 0.865 0.104 ----- -3.318 -2.669 ----- RESID 48 (T): -3.346 0.191 ----- -4.642 -0.153 ----- RESID 49 (E): -2.345 -1.025 ----- -2.659 -3.389 ----- RESID 50 (E): -0.656 -0.073 ----- -0.844 -2.873 ----- RESID 51 (S): 1.994 -0.175 ----- -1.168 -4.050 ----- RESID 52 (Y): 11.605 ----- ----- ----- -2.874 ----- RESID 53 (D): 0.119 -0.434 ----- -0.627 -4.541 ----- RESID 54 (S): -2.129 -0.300 ----- -0.875 -3.483 ----- RESID 55 (Y): 0.682 0.135 ----- -4.053 -4.087 ----- RESID 56 (L): 2.814 -0.430 ----- -2.193 -3.188 ----- RESID 57 (K): 0.888 -0.420 ----- -1.556 -2.125 ----- RESID 58 (I): 1.726 -0.191 ----- -2.407 -2.938 ----- RESID 59 (L): 1.871 -0.216 ----- -3.235 -2.519 ----- RESID 60 (E): 1.466 -0.224 ----- -2.629 -2.412 ----- RESID 61 (K): -0.631 -0.450 ----- -2.033 -2.594 ----- RESID 62 (Q): -3.876 -0.460 ----- -2.571 -3.589 ----- RESID 63 (G): -6.365 ----- ----- -3.069 ----- ----- RESID 64 (E): -2.400 -0.581 ----- 0.021 -3.440 ----- RESID 65 (F): 0.677 -0.108 ----- -0.237 -2.222 ----- RESID 66 (K): -1.131 0.130 ----- -2.741 -3.691 ----- RESID 67 (E): -5.810 -0.167 ----- -3.179 -2.733 ----- RESID 68 (F): -3.315 ----- ----- ----- -1.297 ----- RESID 69 (G): 0.886 ----- ----- -3.131 ----- ----- RESID 70 (K): 2.811 -0.399 ----- -1.308 -3.389 ----- RESID 71 (C): 0.696 0.408 ----- -2.775 -0.018 ----- RESID 72 (T): -1.616 -0.031 ----- -3.589 -1.385 ----- RESID 73 (Y): -1.941 -0.188 ----- -1.399 -2.177 ----- RESID 74 (L): 1.314 -0.628 ----- -1.556 -3.704 ----- RESID 75 (G): 0.710 ----- ----- -2.162 ----- ----- RESID 76 (Q): 2.435 0.235 ----- -2.470 -2.440 ----- RESID 77 (I): 1.497 -0.177 ----- -3.176 -2.706 ----- RESID 78 (K): -0.418 -0.001 ----- -2.108 -0.804 ----- RESID 79 (D): 1.590 -0.104 ----- -3.799 -3.238 ----- RESID 80 (N): -6.379 -0.722 ----- -1.288 -5.888 ----- RESID 81 (K): -0.615 -0.035 ----- -2.152 -2.554 ----- RESID 82 (K): -3.102 -0.466 ----- -2.792 -1.859 ----- RESID 83 (Y): -2.389 0.359 ----- -3.254 -5.367 ----- RESID 84 (G): 4.081 ----- ----- -1.690 ----- ----- RESID 85 (G): 2.339 ----- ----- -1.011 ----- ----- RESID 86 (V): -6.942 -0.009 ----- -4.271 -2.468 ----- RESID 87 (I): -5.780 0.649 ----- -3.399 -1.006 ----- RESID 88 (I): -1.334 0.201 ----- -3.824 -0.139 ----- RESID 89 (V): 1.264 -0.836 ----- -0.583 -2.332 ----- RESID 90 (V): 5.929 -0.581 ----- -0.486 -3.451 ----- RESID 91 (K): -4.573 0.117 ----- -2.996 -0.372 ----- RESID 92 (Y): -0.824 0.200 ----- -4.109 -0.402 ----- RESID 93 (E): 2.335 -0.323 ----- -1.506 -1.269 ----- RESID 94 (E): -4.983 -0.092 ----- -3.610 -5.019 ----- RESID 95 (G): -1.074 ----- ----- -2.729 ----- ----- RESID 96 (N): -4.053 -0.230 ----- -2.345 -2.524 ----- RESID 97 (V): -2.180 0.089 ----- -2.735 1.808 ----- RESID 98 (N): -2.230 0.399 ----- -3.019 -1.356 ----- RESID 99 (Y): -0.509 0.080 ----- -2.683 0.726 ----- RESID 100 (S): -5.313 0.622 ----- -4.781 -1.577 ----- RESID 101 (L): 3.891 -0.220 ----- -2.055 -1.204 ----- RESID 102 (A): -3.958 -0.180 ----- -2.273 -3.353 ----- RESID 103 (Y): 2.424 -0.168 ----- -0.023 1.977 ----- RESID 104 (D): -1.675 0.403 ----- -3.080 -4.430 ----- RESID 105 (E): -3.673 -0.646 ----- -2.468 -2.702 ----- RESID 106 (D): -0.521 ----- ----- ----- ----- ----- RESID 107 (M): 0.067 0.294 ----- -4.005 -12.157 ----- RESID 108 (N): -1.129 0.230 ----- -1.824 -1.332 ----- RESID 109 (L): -0.298 -0.181 ----- -1.804 2.116 ----- RESID 110 (V): -16.955 0.485 ----- -5.601 -2.439 ----- RESID 111 (S): -1.611 -0.189 ----- -3.058 -3.596 ----- RESID 112 (F): -1.075 0.132 ----- -1.839 -1.020 ----- RESID 113 (T): 0.664 0.033 ----- -2.336 -2.851 ----- DATA CS_STAT_INFO N RMS: 3.290 ppm Count: 110 Average Difference: 0.609 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 106 Average Difference: 0.105 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.668 ppm Count: 107 Average Difference: 2.402 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 3.077 ppm Count: 103 Average Difference: 2.548 +/- 1.733 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.412 0.034 RESID 2 (E): CA 53.359 53.359 55.285 -1.926 RESID 2 (E): CB 29.108 29.108 30.689 -1.581 RESID 3 (I): N 123.144 123.144 124.062 -0.918 RESID 3 (I): HA 4.358 4.358 4.514 -0.156 RESID 3 (I): CA 57.727 57.727 59.204 -1.477 RESID 3 (I): CB 35.665 35.665 38.426 -2.761 RESID 4 (L): N 127.461 127.461 127.720 -0.259 RESID 4 (L): HA 4.554 4.554 4.595 -0.041 RESID 4 (L): CA 51.011 51.011 53.736 -2.725 RESID 4 (L): CB 41.209 41.209 42.794 -1.585 RESID 5 (K): N 121.611 121.611 121.804 -0.193 RESID 5 (K): HA 4.436 4.436 4.261 0.175 RESID 5 (K): CA 53.150 53.150 56.584 -3.434 RESID 5 (K): CB 29.359 29.359 31.771 -2.412 RESID 6 (E): N 115.825 115.825 113.403 2.422 RESID 6 (E): HA 4.269 4.269 4.599 -0.330 RESID 6 (E): CA 51.331 51.331 54.517 -3.186 RESID 6 (E): CB 29.583 29.583 31.390 -1.807 RESID 7 (L): N 118.967 118.967 122.631 -3.664 RESID 7 (L): HA 4.311 4.311 4.588 -0.277 RESID 7 (L): CA 50.182 50.182 53.139 -2.957 RESID 7 (L): CB 39.422 39.422 41.558 -2.136 RESID 8 (P): HA 4.432 4.432 4.539 -0.107 RESID 8 (P): CA 59.119 59.119 62.264 -3.145 RESID 8 (P): CB 29.306 29.306 32.579 -3.273 RESID 9 (E): N 121.059 121.059 119.489 1.570 RESID 9 (E): HA 4.033 4.033 4.054 -0.021 RESID 9 (E): CA 55.281 55.281 57.511 -2.230 RESID 9 (E): CB 26.864 26.864 29.421 -2.557 RESID 10 (G): N 112.279 112.279 111.544 0.735 RESID 10 (G): CA 42.029 42.029 44.544 -2.514 RESID 11 (F): N 117.612 117.612 117.633 -0.021 RESID 11 (F): HA 4.660 4.660 4.863 -0.203 RESID 11 (F): CA 54.280 54.280 56.043 -1.763 RESID 11 (F): CB 39.721 39.721 40.889 -1.168 RESID 12 (D): N 121.568 121.568 120.620 0.948 RESID 12 (D): HA 4.875 4.875 4.827 0.048 RESID 12 (D): CA 49.676 49.676 52.923 -3.247 RESID 12 (D): CB 42.307 42.307 43.321 -1.014 RESID 13 (K): N 125.770 125.770 124.666 1.104 RESID 13 (K): HA 3.294 3.294 3.094 0.200 RESID 13 (K): CA 58.046 58.046 60.135 -2.089 RESID 13 (K): CB 30.216 30.216 32.277 -2.061 RESID 14 (E): N 118.590 118.590 117.270 1.320 RESID 14 (E): HA 4.090 4.090 4.144 -0.054 RESID 14 (E): CA 56.364 56.364 59.454 -3.090 RESID 14 (E): CB 26.479 26.479 29.450 -2.971 RESID 15 (T): N 118.372 118.372 117.698 0.674 RESID 15 (T): HA 3.737 3.737 4.064 -0.327 RESID 15 (T): CA 63.974 63.974 66.797 -2.823 RESID 15 (T): CB 65.565 65.565 68.705 -3.140 RESID 16 (V): N 121.083 121.083 121.548 -0.465 RESID 16 (V): HA 3.329 3.329 4.236 -0.907 RESID 16 (V): CA 64.214 64.214 65.898 -1.684 RESID 16 (V): CB 29.011 29.011 31.551 -2.540 RESID 17 (R): N 119.409 119.409 120.398 -0.989 RESID 17 (R): HA 3.737 3.737 4.034 -0.297 RESID 17 (R): CA 58.049 58.049 59.688 -1.639 RESID 17 (R): CB 27.401 27.401 30.169 -2.768 RESID 18 (K): N 116.168 116.168 118.180 -2.012 RESID 18 (K): HA 3.800 3.800 4.094 -0.294 RESID 18 (K): CA 57.031 57.031 58.942 -1.911 RESID 18 (K): CB 29.801 29.801 32.508 -2.707 RESID 19 (Q): N 120.008 120.008 118.980 1.028 RESID 19 (Q): HA 3.767 3.767 4.234 -0.467 RESID 19 (Q): CA 54.492 54.492 55.758 -1.266 RESID 19 (Q): CB 26.490 26.490 26.609 -0.119 RESID 20 (A): N 122.405 122.405 122.362 0.043 RESID 20 (A): HA 4.404 4.404 4.550 -0.146 RESID 20 (A): CA 52.036 52.036 53.749 -1.713 RESID 20 (A): CB 16.407 16.407 19.471 -3.064 RESID 21 (M): N 115.042 115.042 120.114 -5.072 RESID 21 (M): HA 3.354 3.354 3.597 -0.243 RESID 21 (M): CA 56.861 56.861 59.774 -2.913 RESID 21 (M): CB 30.538 30.538 32.453 -1.915 RESID 22 (E): N 118.882 118.882 119.239 -0.357 RESID 22 (E): HA 3.923 3.923 4.191 -0.268 RESID 22 (E): CA 56.675 56.675 59.248 -2.573 RESID 22 (E): CB 26.613 26.613 29.405 -2.792 RESID 23 (D): N 122.549 122.549 119.827 2.722 RESID 23 (D): HA 4.658 4.658 4.479 0.179 RESID 23 (D): CA 55.053 55.053 57.465 -2.412 RESID 23 (D): CB 37.479 37.479 40.221 -2.742 RESID 24 (I): N 123.580 123.580 119.414 4.166 RESID 24 (I): HA 3.678 3.678 3.772 -0.094 RESID 24 (I): CA 63.201 63.201 65.527 -2.326 RESID 24 (I): CB 35.138 35.138 37.720 -2.582 RESID 25 (E): N 120.591 120.591 119.911 0.680 RESID 25 (E): HA 3.885 3.885 4.045 -0.160 RESID 25 (E): CA 57.824 57.824 59.511 -1.687 RESID 25 (E): CB 25.883 25.883 29.655 -3.772 RESID 26 (I): N 121.350 121.350 119.334 2.016 RESID 26 (I): HA 3.718 3.718 3.668 0.050 RESID 26 (I): CA 62.881 62.881 64.938 -2.057 RESID 26 (I): CB 35.324 35.324 37.621 -2.297 RESID 27 (A): N 120.204 120.204 121.930 -1.726 RESID 28 (Q): N 114.627 114.627 117.559 -2.932 RESID 28 (Q): CB 26.380 26.380 28.572 -2.192 RESID 29 (S): N 115.031 115.031 115.235 -0.204 RESID 29 (S): HA 4.260 4.260 4.495 -0.235 RESID 29 (S): CA 57.768 57.768 58.561 -0.793 RESID 29 (S): CB 61.367 61.367 63.519 -2.152 RESID 30 (K): N 112.834 112.834 121.190 -8.356 RESID 30 (K): HA 4.228 4.228 3.819 0.409 RESID 30 (K): CA 56.103 56.103 57.203 -1.100 RESID 30 (K): CB 26.478 26.478 31.047 -4.569 RESID 31 (D): N 121.067 121.067 120.259 0.808 RESID 31 (D): HA 4.877 4.877 4.182 0.695 RESID 31 (D): CA 49.742 49.742 52.433 -2.691 RESID 31 (D): CB 38.652 38.652 42.943 -4.291 RESID 32 (Y): N 126.671 126.671 120.282 6.389 RESID 32 (Y): HA 3.311 3.311 4.786 -1.475 RESID 32 (Y): CA 57.951 57.951 57.869 0.082 RESID 32 (Y): CB 36.158 36.158 40.063 -3.905 RESID 33 (E): N 115.884 115.884 118.016 -2.132 RESID 33 (E): HA 3.442 3.442 4.514 -1.072 RESID 33 (E): CA 56.757 56.757 56.853 -0.096 RESID 33 (E): CB 26.095 26.095 31.573 -5.478 RESID 34 (S): N 116.060 116.060 116.012 0.048 RESID 34 (S): HA 4.026 4.026 4.422 -0.396 RESID 34 (S): CA 58.953 58.953 60.979 -2.026 RESID 34 (S): CB 59.683 59.683 63.599 -3.916 RESID 35 (W): N 123.977 123.977 121.474 2.503 RESID 35 (W): CA 57.894 57.894 58.461 -0.567 RESID 35 (W): CB 25.531 25.531 30.141 -4.610 RESID 36 (K): N 117.633 117.633 118.685 -1.052 RESID 36 (K): HA 3.128 3.128 4.064 -0.936 RESID 36 (K): CA 55.998 55.998 59.110 -3.112 RESID 36 (K): CB 29.304 29.304 32.620 -3.316 RESID 37 (S): N 109.835 109.835 114.706 -4.871 RESID 37 (S): HA 3.989 3.989 4.214 -0.225 RESID 37 (S): CA 57.765 57.765 60.917 -3.152 RESID 37 (S): CB 60.606 60.606 62.855 -2.249 RESID 38 (R): N 119.946 119.946 120.008 -0.062 RESID 38 (R): HA 4.144 4.144 4.046 0.098 RESID 38 (R): CA 51.208 51.208 57.749 -6.541 RESID 38 (R): CB 25.717 25.717 30.245 -4.528 RESID 39 (F): N 117.529 117.529 115.652 1.877 RESID 39 (F): HA 4.855 4.855 4.859 -0.004 RESID 39 (F): CA 54.234 54.234 57.595 -3.361 RESID 39 (F): CB 37.547 37.547 40.635 -3.088 RESID 40 (T): N 113.296 113.296 112.714 0.582 RESID 40 (T): HA 3.991 3.991 4.309 -0.318 RESID 40 (T): CA 59.704 59.704 61.168 -1.464 RESID 40 (T): CB 66.175 66.175 70.106 -3.931 RESID 41 (K): N 124.924 124.924 119.844 5.080 RESID 41 (K): HA 3.713 3.713 4.132 -0.419 RESID 41 (K): CA 57.650 57.650 58.611 -0.961 RESID 41 (K): CB 29.363 29.363 31.824 -2.461 RESID 42 (D): N 116.255 116.255 119.418 -3.163 RESID 42 (D): HA 4.343 4.343 4.538 -0.195 RESID 42 (D): CA 53.841 53.841 56.440 -2.599 RESID 42 (D): CB 37.703 37.703 41.461 -3.758 RESID 43 (L): N 119.134 119.134 121.225 -2.091 RESID 43 (L): HA 4.320 4.320 4.061 0.259 RESID 43 (L): CA 52.423 52.423 57.575 -5.152 RESID 43 (L): CB 40.023 40.023 41.919 -1.896 RESID 44 (Q): N 119.455 119.455 118.277 1.178 RESID 44 (Q): HA 3.466 3.466 3.851 -0.385 RESID 44 (Q): CA 57.437 57.437 59.004 -1.567 RESID 44 (Q): CB 25.394 25.394 28.650 -3.256 RESID 45 (S): N 110.605 110.605 112.685 -2.080 RESID 45 (S): HA 4.211 4.211 4.536 -0.325 RESID 45 (S): CA 57.621 57.621 59.239 -1.618 RESID 45 (S): CB 60.094 60.094 63.258 -3.164 RESID 46 (S): N 115.075 115.075 115.660 -0.585 RESID 46 (S): HA 4.473 4.473 4.561 -0.088 RESID 46 (S): CA 55.739 55.739 57.969 -2.230 RESID 46 (S): CB 61.628 61.628 63.843 -2.215 RESID 47 (L): N 124.984 124.984 123.733 1.251 RESID 47 (L): HA 4.334 4.334 4.137 0.197 RESID 47 (L): CA 52.040 52.040 54.700 -2.660 RESID 47 (L): CB 39.810 39.810 42.472 -2.662 RESID 48 (T): N 111.152 111.152 113.593 -2.441 RESID 48 (T): HA 4.665 4.665 4.521 0.144 RESID 48 (T): CA 56.718 56.718 61.236 -4.518 RESID 48 (T): CB 69.103 69.103 69.733 -0.630 RESID 49 (E): N 124.552 124.552 126.004 -1.452 RESID 49 (E): HA 3.194 3.194 4.386 -1.192 RESID 49 (E): CA 56.770 56.770 59.268 -2.498 RESID 49 (E): CB 26.148 26.148 29.641 -3.493 RESID 50 (E): N 118.615 118.615 119.441 -0.826 RESID 50 (E): HA 4.000 4.000 4.007 -0.007 RESID 50 (E): CA 57.357 57.357 58.788 -1.431 RESID 50 (E): CB 26.511 26.511 29.476 -2.965 RESID 51 (S): N 116.380 116.380 114.008 2.372 RESID 51 (S): HA 4.256 4.256 4.514 -0.258 RESID 51 (S): CA 58.825 58.825 60.362 -1.537 RESID 51 (S): CB 59.884 59.884 63.370 -3.486 RESID 52 (Y): N 125.611 125.611 114.312 11.299 RESID 52 (Y): CB 36.647 36.647 39.338 -2.691 RESID 53 (D): N 119.653 119.653 119.872 -0.219 RESID 53 (D): HA 4.115 4.115 4.766 -0.651 RESID 53 (D): CA 54.553 54.553 54.465 0.088 RESID 53 (D): CB 37.477 37.477 42.648 -5.171 RESID 54 (S): N 114.883 114.883 117.613 -2.730 RESID 54 (S): HA 3.946 3.946 4.179 -0.233 RESID 54 (S): CA 59.741 59.741 61.322 -1.581 RESID 54 (S): CB 59.750 59.750 63.471 -3.721 RESID 55 (Y): N 123.933 123.933 123.183 0.750 RESID 55 (Y): HA 4.361 4.361 4.220 0.141 RESID 55 (Y): CA 57.213 57.213 61.712 -4.499 RESID 55 (Y): CB 34.024 34.024 38.507 -4.482 RESID 56 (L): N 119.758 119.758 117.972 1.786 RESID 56 (L): HA 3.252 3.252 3.915 -0.663 RESID 56 (L): CA 54.681 54.681 56.902 -2.221 RESID 56 (L): CB 38.151 38.151 41.379 -3.228 RESID 57 (K): N 118.487 118.487 119.693 -1.206 RESID 57 (K): HA 3.852 3.852 4.414 -0.562 RESID 57 (K): CA 56.090 56.090 58.811 -2.721 RESID 57 (K): CB 29.683 29.683 31.751 -2.068 RESID 58 (I): N 120.887 120.887 118.561 2.326 RESID 58 (I): HA 3.591 3.591 3.704 -0.113 RESID 58 (I): CA 61.366 61.366 64.555 -3.189 RESID 58 (I): CB 35.144 35.144 37.983 -2.839 RESID 59 (L): N 122.273 122.273 121.031 1.242 RESID 59 (L): HA 3.437 3.437 3.634 -0.197 RESID 59 (L): CA 54.847 54.847 58.376 -3.529 RESID 59 (L): CB 39.071 39.071 41.778 -2.707 RESID 60 (E): N 118.591 118.591 116.723 1.868 RESID 60 (E): HA 3.810 3.810 3.990 -0.180 RESID 60 (E): CA 56.156 56.156 58.715 -2.559 RESID 60 (E): CB 26.820 26.820 29.455 -2.635 RESID 61 (K): N 115.698 115.698 115.060 0.638 RESID 61 (K): HA 4.029 4.029 4.506 -0.477 RESID 61 (K): CA 54.164 54.164 55.439 -1.275 RESID 61 (K): CB 29.581 29.581 32.583 -3.002 RESID 62 (Q): N 114.863 114.863 118.144 -3.281 RESID 62 (Q): HA 3.851 3.851 4.403 -0.552 RESID 62 (Q): CA 52.258 52.258 55.672 -3.414 RESID 62 (Q): CB 25.186 25.186 30.305 -5.119 RESID 63 (G): N 101.724 101.724 107.736 -6.012 RESID 63 (G): CA 41.815 41.815 44.514 -2.699 RESID 64 (E): N 118.731 118.731 118.673 0.058 RESID 64 (E): HA 4.137 4.137 4.527 -0.390 RESID 64 (E): CA 54.598 54.598 55.908 -1.310 RESID 64 (E): CB 28.312 28.312 30.598 -2.286 RESID 65 (F): N 123.366 123.366 122.751 0.615 RESID 65 (F): HA 3.825 3.825 4.011 -0.186 RESID 65 (F): CA 57.419 57.419 57.119 0.300 RESID 65 (F): CB 36.666 36.666 39.182 -2.516 RESID 66 (K): N 125.336 125.336 126.699 -1.363 RESID 66 (K): HA 4.168 4.168 3.967 0.201 RESID 66 (K): CA 53.226 53.226 56.812 -3.586 RESID 66 (K): CB 30.293 30.293 34.250 -3.957 RESID 67 (E): N 112.076 112.076 117.080 -5.004 RESID 67 (E): HA 4.069 4.069 4.170 -0.101 RESID 67 (E): CA 52.907 52.907 55.723 -2.816 RESID 67 (E): CB 29.378 29.378 32.359 -2.981 RESID 68 (F): N 118.706 118.706 119.585 -0.879 RESID 68 (F): CB 38.408 38.408 40.399 -1.991 RESID 69 (G): N 112.889 112.889 111.125 1.764 RESID 69 (G): CA 41.353 41.353 45.081 -3.728 RESID 70 (K): N 122.409 122.409 118.848 3.561 RESID 70 (K): HA 4.085 4.085 4.640 -0.555 RESID 70 (K): CA 54.418 54.418 54.944 -0.526 RESID 70 (K): CB 31.197 31.197 36.123 -4.926 RESID 71 (C): N 118.509 118.509 119.811 -1.302 RESID 71 (C): HA 5.332 5.332 5.094 0.238 RESID 71 (C): CA 54.655 54.655 56.464 -1.809 RESID 71 (C): CB 28.223 28.223 27.531 0.692 RESID 72 (T): N 120.129 120.129 121.349 -1.220 RESID 72 (T): HA 4.272 4.272 4.197 0.075 RESID 72 (T): CA 58.652 58.652 62.260 -3.608 RESID 72 (T): CB 68.199 68.199 69.834 -1.635 RESID 73 (Y): N 122.772 122.772 124.123 -1.351 RESID 73 (Y): HA 5.034 5.034 5.076 -0.042 RESID 73 (Y): CA 55.497 55.497 56.740 -1.243 RESID 73 (Y): CB 38.271 38.271 40.746 -2.475 RESID 74 (L): N 117.980 117.980 119.861 -1.881 RESID 74 (L): HA 4.466 4.466 4.847 -0.381 RESID 74 (L): CA 51.805 51.805 53.770 -1.965 RESID 74 (L): CB 42.030 42.030 45.821 -3.791 RESID 75 (G): N 105.257 105.257 106.245 -0.988 RESID 75 (G): CA 42.799 42.799 44.742 -1.943 RESID 76 (Q): N 119.071 119.071 118.493 0.578 RESID 76 (Q): HA 4.938 4.938 5.099 -0.161 RESID 76 (Q): CA 52.495 52.495 54.646 -2.151 RESID 76 (Q): CB 30.498 30.498 33.234 -2.736 RESID 77 (I): N 123.550 123.550 123.556 -0.006 RESID 77 (I): HA 4.992 4.992 5.188 -0.196 RESID 77 (I): CA 57.239 57.239 59.949 -2.710 RESID 77 (I): CB 36.664 36.664 38.504 -1.840 RESID 78 (K): N 127.532 127.532 129.478 -1.946 RESID 78 (K): HA 4.585 4.585 4.072 0.513 RESID 78 (K): CA 52.768 52.768 59.465 -6.697 RESID 78 (K): CB 32.536 32.536 32.737 -0.201 RESID 79 (D): N 128.019 128.019 114.361 13.658 RESID 79 (D): HA 4.168 4.168 4.753 -0.585 RESID 79 (D): CA 53.258 53.258 55.823 -2.565 RESID 79 (D): CB 36.826 36.826 42.851 -6.025 RESID 80 (N): N 110.608 110.608 115.366 -4.758 RESID 80 (N): HA 4.168 4.168 4.756 -0.588 RESID 80 (N): CA 51.912 51.912 53.259 -1.347 RESID 80 (N): CB 35.506 35.506 39.909 -4.403 RESID 81 (K): N 121.116 121.116 121.010 0.106 RESID 81 (K): HA 4.482 4.482 4.307 0.175 RESID 81 (K): CA 52.353 52.353 54.825 -2.472 RESID 81 (K): CB 32.119 32.119 33.729 -1.610 RESID 82 (K): N 119.259 119.259 121.560 -2.301 RESID 82 (K): HA 4.765 4.765 5.127 -0.362 RESID 82 (K): CA 52.722 52.722 54.742 -2.019 RESID 82 (K): CB 32.934 32.934 33.541 -0.607 RESID 83 (Y): N 118.176 118.176 120.661 -2.485 RESID 83 (Y): HA 5.275 5.275 4.890 0.385 RESID 83 (Y): CA 53.383 53.383 56.777 -3.394 RESID 83 (Y): CB 38.026 38.026 43.279 -5.253 RESID 84 (G): N 111.686 111.686 107.832 3.854 RESID 84 (G): CA 41.219 41.219 42.600 -1.381 RESID 85 (G): N 111.232 111.232 107.594 3.638 RESID 85 (G): CA 42.272 42.272 43.364 -1.092 RESID 86 (V): N 115.256 115.256 120.257 -5.001 RESID 86 (V): HA 5.127 5.127 5.221 -0.094 RESID 86 (V): CA 55.741 55.741 60.566 -4.825 RESID 86 (V): CB 33.129 33.129 36.136 -3.007 RESID 87 (I): N 125.124 125.124 129.817 -4.693 RESID 87 (I): HA 5.206 5.206 4.667 0.539 RESID 87 (I): CA 57.168 57.168 60.434 -3.266 RESID 87 (I): CB 36.590 36.590 38.193 -1.603 RESID 88 (I): N 128.056 128.056 128.949 -0.893 RESID 88 (I): HA 5.146 5.146 5.236 -0.090 RESID 88 (I): CA 55.356 55.356 58.791 -3.434 RESID 88 (I): CB 39.847 39.847 41.164 -1.317 RESID 89 (V): N 128.326 128.326 128.642 -0.316 RESID 89 (V): HA 4.387 4.387 4.880 -0.493 RESID 89 (V): CA 59.839 59.839 61.376 -1.536 RESID 89 (V): CB 30.295 30.295 32.804 -2.509 RESID 90 (V): N 128.738 128.738 128.423 0.315 RESID 90 (V): HA 4.207 4.207 4.903 -0.696 RESID 90 (V): CA 59.722 59.722 60.185 -0.464 RESID 90 (V): CB 31.537 31.537 35.031 -3.494 RESID 91 (K): N 126.004 126.004 130.084 -4.080 RESID 91 (K): HA 4.629 4.629 4.662 -0.033 RESID 91 (K): CA 52.972 52.972 55.266 -2.294 RESID 91 (K): CB 30.789 30.789 32.188 -1.399 RESID 92 (Y): N 123.932 123.932 124.894 -0.962 RESID 92 (Y): HA 4.940 4.940 4.772 0.168 RESID 92 (Y): CA 53.905 53.905 58.599 -4.694 RESID 92 (Y): CB 39.331 39.331 39.710 -0.379 RESID 93 (E): N 122.195 122.195 119.996 2.199 RESID 93 (E): HA 3.834 3.834 4.050 -0.216 RESID 93 (E): CA 57.465 57.465 59.212 -1.746 RESID 93 (E): CB 28.695 28.695 29.987 -1.292 RESID 94 (E): N 110.219 110.219 114.914 -4.695 RESID 94 (E): HA 4.440 4.440 4.559 -0.119 RESID 94 (E): CA 52.555 52.555 56.458 -3.903 RESID 94 (E): CB 26.861 26.861 32.153 -5.292 RESID 95 (G): N 106.566 106.566 108.813 -2.247 RESID 95 (G): CA 42.542 42.542 44.039 -1.497 RESID 96 (N): N 116.707 116.707 120.451 -3.744 RESID 96 (N): HA 5.720 5.720 6.188 -0.468 RESID 96 (N): CA 49.003 49.003 52.186 -3.183 RESID 96 (N): CB 37.602 37.602 41.717 -4.115 RESID 97 (V): N 122.002 122.002 122.626 -0.624 RESID 97 (V): HA 4.117 4.117 4.327 -0.210 RESID 97 (V): CA 58.404 58.404 60.197 -1.793 RESID 97 (V): CB 33.456 33.456 33.916 -0.460 RESID 98 (N): N 124.376 124.376 126.643 -2.267 RESID 98 (N): HA 5.135 5.135 5.017 0.118 RESID 98 (N): CA 48.630 48.630 51.799 -3.169 RESID 98 (N): CB 36.031 36.031 37.350 -1.319 RESID 99 (Y): N 123.932 123.932 123.004 0.928 RESID 99 (Y): HA 4.640 4.640 4.167 0.473 RESID 99 (Y): CA 55.468 55.468 59.404 -3.936 RESID 99 (Y): CB 38.122 38.122 37.744 0.378 RESID 100 (S): N 115.327 115.327 121.561 -6.234 RESID 100 (S): HA 5.242 5.242 4.988 0.254 RESID 100 (S): CA 53.767 53.767 58.014 -4.247 RESID 100 (S): CB 60.649 60.649 62.630 -1.981 RESID 101 (L): N 130.521 130.521 126.354 4.167 RESID 101 (L): HA 4.978 4.978 4.849 0.129 RESID 101 (L): CA 51.756 51.756 53.962 -2.206 RESID 101 (L): CB 42.765 42.765 44.023 -1.258 RESID 102 (A): N 121.373 121.373 124.537 -3.164 RESID 102 (A): HA 4.994 4.994 5.161 -0.167 RESID 102 (A): CA 48.505 48.505 50.783 -2.279 RESID 102 (A): CB 19.355 19.355 22.616 -3.260 RESID 103 (Y): N 120.633 120.633 118.984 1.649 RESID 103 (Y): HA 5.311 5.311 5.482 -0.171 RESID 103 (Y): CA 55.519 55.519 55.698 -0.179 RESID 103 (Y): CB 42.037 42.037 40.288 1.749 RESID 104 (D): N 118.129 118.129 119.579 -1.450 RESID 104 (D): HA 5.163 5.163 4.833 0.330 RESID 104 (D): CA 49.372 49.372 52.084 -2.712 RESID 104 (D): CB 39.054 39.054 43.855 -4.801 RESID 105 (E): N 115.031 115.031 119.529 -4.498 RESID 105 (E): HA 3.624 3.624 4.243 -0.619 RESID 105 (E): CA 55.976 55.976 58.824 -2.848 RESID 105 (E): CB 27.111 27.111 29.803 -2.692 RESID 106 (D): N 119.038 119.038 117.624 1.414 RESID 107 (M): N 111.995 111.995 114.172 -2.177 RESID 107 (M): HA 4.343 4.343 3.880 0.463 RESID 107 (M): CA 51.671 51.671 55.529 -3.858 RESID 107 (M): CB 21.629 21.629 30.407 -8.777 RESID 108 (N): N 117.079 117.079 116.670 0.409 RESID 108 (N): HA 5.111 5.111 4.988 0.123 RESID 108 (N): CA 49.519 49.519 52.335 -2.816 RESID 108 (N): CB 37.221 37.221 39.620 -2.399 RESID 109 (L): N 122.211 122.211 124.722 -2.511 RESID 109 (L): HA 4.020 4.020 4.184 -0.164 RESID 109 (L): CA 52.898 52.898 55.603 -2.705 RESID 109 (L): CB 40.774 40.774 40.329 0.445 RESID 110 (V): N 109.806 109.806 128.166 -18.360 RESID 110 (V): HA 4.551 4.551 4.164 0.387 RESID 110 (V): CA 57.276 57.276 62.876 -5.600 RESID 110 (V): CB 30.242 30.242 32.802 -2.560 RESID 111 (S): N 113.487 113.487 115.129 -1.642 RESID 111 (S): HA 4.476 4.476 4.719 -0.243 RESID 111 (S): CA 55.637 55.637 58.591 -2.954 RESID 111 (S): CB 61.288 61.288 64.243 -2.955 RESID 112 (F): N 126.988 126.988 127.378 -0.390 RESID 112 (F): HA 4.991 4.991 4.604 0.387 RESID 112 (F): CA 55.305 55.305 58.007 -2.702 RESID 112 (F): CB 40.128 40.128 39.754 0.374 RESID 113 (T): N 120.333 120.333 119.734 0.599 RESID 113 (T): HA 4.775 4.775 4.560 0.215 RESID 113 (T): CA 57.888 57.888 59.815 -1.927 RESID 113 (T): CB 69.193 69.193 71.250 -2.057 N HA C CA CB H RESID 3 (I): -0.918 -0.156 ----- -1.477 -2.761 ----- RESID 4 (L): -0.259 -0.041 ----- -2.725 -1.585 ----- RESID 5 (K): -0.193 0.175 ----- -3.434 -2.412 ----- RESID 6 (E): 2.422 -0.330 ----- -3.186 -1.807 ----- RESID 7 (L): -3.664 -0.277 ----- -2.957 -2.136 ----- RESID 8 (P): ----- -0.107 ----- -3.145 -3.273 ----- RESID 9 (E): 1.570 -0.021 ----- -2.230 -2.557 ----- RESID 10 (G): 0.735 ----- ----- -2.514 ----- ----- RESID 11 (F): -0.021 -0.203 ----- -1.763 -1.168 ----- RESID 12 (D): 0.948 0.048 ----- -3.247 -1.014 ----- RESID 13 (K): 1.104 0.200 ----- -2.089 -2.061 ----- RESID 14 (E): 1.320 -0.054 ----- -3.090 -2.971 ----- RESID 15 (T): 0.674 -0.327 ----- -2.823 -3.140 ----- RESID 16 (V): -0.465 -0.907 ----- -1.684 -2.540 ----- RESID 17 (R): -0.989 -0.297 ----- -1.639 -2.768 ----- RESID 18 (K): -2.012 -0.294 ----- -1.911 -2.707 ----- RESID 19 (Q): 1.028 -0.467 ----- -1.266 -0.119 ----- RESID 20 (A): 0.043 -0.146 ----- -1.713 -3.064 ----- RESID 21 (M): -5.072 -0.243 ----- -2.913 -1.915 ----- RESID 22 (E): -0.357 -0.268 ----- -2.573 -2.792 ----- RESID 23 (D): 2.722 0.179 ----- -2.412 -2.742 ----- RESID 24 (I): 4.166 -0.094 ----- -2.326 -2.582 ----- RESID 25 (E): 0.680 -0.160 ----- -1.687 -3.772 ----- RESID 26 (I): 2.016 0.050 ----- -2.057 -2.297 ----- RESID 27 (A): -1.726 ----- ----- ----- ----- ----- RESID 28 (Q): -2.932 ----- ----- ----- -2.192 ----- RESID 29 (S): -0.204 -0.235 ----- -0.793 -2.152 ----- RESID 30 (K): -8.356 0.409 ----- -1.100 -4.569 ----- RESID 31 (D): 0.808 0.695 ----- -2.691 -4.291 ----- RESID 32 (Y): 6.389 -1.475 ----- 0.082 -3.905 ----- RESID 33 (E): -2.132 -1.072 ----- -0.096 -5.478 ----- RESID 34 (S): 0.048 -0.396 ----- -2.026 -3.916 ----- RESID 35 (W): 2.503 ----- ----- -0.567 -4.610 ----- RESID 36 (K): -1.052 -0.936 ----- -3.112 -3.316 ----- RESID 37 (S): -4.871 -0.225 ----- -3.152 -2.249 ----- RESID 38 (R): -0.062 0.098 ----- -6.541 -4.528 ----- RESID 39 (F): 1.877 -0.004 ----- -3.361 -3.088 ----- RESID 40 (T): 0.582 -0.318 ----- -1.464 -3.931 ----- RESID 41 (K): 5.080 -0.419 ----- -0.961 -2.461 ----- RESID 42 (D): -3.163 -0.195 ----- -2.599 -3.758 ----- RESID 43 (L): -2.091 0.259 ----- -5.152 -1.896 ----- RESID 44 (Q): 1.178 -0.385 ----- -1.567 -3.256 ----- RESID 45 (S): -2.080 -0.325 ----- -1.618 -3.164 ----- RESID 46 (S): -0.585 -0.088 ----- -2.230 -2.215 ----- RESID 47 (L): 1.251 0.197 ----- -2.660 -2.662 ----- RESID 48 (T): -2.441 0.144 ----- -4.518 -0.630 ----- RESID 49 (E): -1.452 -1.192 ----- -2.498 -3.493 ----- RESID 50 (E): -0.826 -0.007 ----- -1.431 -2.965 ----- RESID 51 (S): 2.372 -0.258 ----- -1.537 -3.486 ----- RESID 52 (Y): 11.299 ----- ----- ----- -2.691 ----- RESID 53 (D): -0.219 -0.651 ----- 0.088 -5.171 ----- RESID 54 (S): -2.730 -0.233 ----- -1.581 -3.721 ----- RESID 55 (Y): 0.750 0.141 ----- -4.499 -4.482 ----- RESID 56 (L): 1.786 -0.663 ----- -2.221 -3.228 ----- RESID 57 (K): -1.206 -0.562 ----- -2.721 -2.068 ----- RESID 58 (I): 2.326 -0.113 ----- -3.189 -2.839 ----- RESID 59 (L): 1.242 -0.197 ----- -3.529 -2.707 ----- RESID 60 (E): 1.868 -0.180 ----- -2.559 -2.635 ----- RESID 61 (K): 0.638 -0.477 ----- -1.275 -3.002 ----- RESID 62 (Q): -3.281 -0.552 ----- -3.414 -5.119 ----- RESID 63 (G): -6.012 ----- ----- -2.699 ----- ----- RESID 64 (E): 0.058 -0.390 ----- -1.310 -2.286 ----- RESID 65 (F): 0.615 -0.186 ----- 0.300 -2.516 ----- RESID 66 (K): -1.363 0.201 ----- -3.586 -3.957 ----- RESID 67 (E): -5.004 -0.101 ----- -2.816 -2.981 ----- RESID 68 (F): -0.879 ----- ----- ----- -1.991 ----- RESID 69 (G): 1.764 ----- ----- -3.728 ----- ----- RESID 70 (K): 3.561 -0.555 ----- -0.526 -4.926 ----- RESID 71 (C): -1.302 0.238 ----- -1.809 0.692 ----- RESID 72 (T): -1.220 0.075 ----- -3.608 -1.635 ----- RESID 73 (Y): -1.351 -0.042 ----- -1.243 -2.475 ----- RESID 74 (L): -1.881 -0.381 ----- -1.965 -3.791 ----- RESID 75 (G): -0.988 ----- ----- -1.943 ----- ----- RESID 76 (Q): 0.578 -0.161 ----- -2.151 -2.736 ----- RESID 77 (I): -0.006 -0.196 ----- -2.710 -1.840 ----- RESID 78 (K): -1.946 0.513 ----- -6.697 -0.201 ----- RESID 79 (D): 13.658 -0.585 ----- -2.565 -6.025 ----- RESID 80 (N): -4.758 -0.588 ----- -1.347 -4.403 ----- RESID 81 (K): 0.106 0.175 ----- -2.472 -1.610 ----- RESID 82 (K): -2.301 -0.362 ----- -2.019 -0.607 ----- RESID 83 (Y): -2.485 0.385 ----- -3.394 -5.253 ----- RESID 84 (G): 3.854 ----- ----- -1.381 ----- ----- RESID 85 (G): 3.638 ----- ----- -1.092 ----- ----- RESID 86 (V): -5.001 -0.094 ----- -4.825 -3.007 ----- RESID 87 (I): -4.693 0.539 ----- -3.266 -1.603 ----- RESID 88 (I): -0.893 -0.090 ----- -3.434 -1.317 ----- RESID 89 (V): -0.316 -0.493 ----- -1.536 -2.509 ----- RESID 90 (V): 0.315 -0.696 ----- -0.464 -3.494 ----- RESID 91 (K): -4.080 -0.033 ----- -2.294 -1.399 ----- RESID 92 (Y): -0.962 0.168 ----- -4.694 -0.379 ----- RESID 93 (E): 2.199 -0.216 ----- -1.746 -1.292 ----- RESID 94 (E): -4.695 -0.119 ----- -3.903 -5.292 ----- RESID 95 (G): -2.247 ----- ----- -1.497 ----- ----- RESID 96 (N): -3.744 -0.468 ----- -3.183 -4.115 ----- RESID 97 (V): -0.624 -0.210 ----- -1.793 -0.460 ----- RESID 98 (N): -2.267 0.118 ----- -3.169 -1.319 ----- RESID 99 (Y): 0.928 0.473 ----- -3.936 0.378 ----- RESID 100 (S): -6.234 0.254 ----- -4.247 -1.981 ----- RESID 101 (L): 4.167 0.129 ----- -2.206 -1.258 ----- RESID 102 (A): -3.164 -0.167 ----- -2.279 -3.260 ----- RESID 103 (Y): 1.649 -0.171 ----- -0.179 1.749 ----- RESID 104 (D): -1.450 0.330 ----- -2.712 -4.801 ----- RESID 105 (E): -4.498 -0.619 ----- -2.848 -2.692 ----- RESID 106 (D): 1.414 ----- ----- ----- ----- ----- RESID 107 (M): -2.177 0.463 ----- -3.858 -8.777 ----- RESID 108 (N): 0.409 0.123 ----- -2.816 -2.399 ----- RESID 109 (L): -2.511 -0.164 ----- -2.705 0.445 ----- RESID 110 (V): -18.360 0.387 ----- -5.600 -2.560 ----- RESID 111 (S): -1.642 -0.243 ----- -2.954 -2.955 ----- RESID 112 (F): -0.390 0.387 ----- -2.702 0.374 ----- RESID 113 (T): 0.599 0.215 ----- -1.927 -2.057 ----- DATA CS_STAT_INFO N RMS: 3.543 ppm Count: 110 Average Difference: 0.508 +/- 3.522 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 106 Average Difference: 0.123 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.762 ppm Count: 107 Average Difference: 2.456 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 3.096 ppm Count: 103 Average Difference: 2.681 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.510 -0.064 RESID 2 (E): CA 53.359 53.359 55.461 -2.102 RESID 2 (E): CB 29.108 29.108 31.244 -2.136 RESID 3 (I): N 123.144 123.144 122.308 0.836 RESID 3 (I): HA 4.358 4.358 4.375 -0.017 RESID 3 (I): CA 57.727 57.727 59.213 -1.486 RESID 3 (I): CB 35.665 35.665 36.589 -0.924 RESID 4 (L): N 127.461 127.461 126.428 1.033 RESID 4 (L): HA 4.554 4.554 4.676 -0.122 RESID 4 (L): CA 51.011 51.011 53.399 -2.388 RESID 4 (L): CB 41.209 41.209 42.865 -1.656 RESID 5 (K): N 121.611 121.611 117.238 4.373 RESID 5 (K): HA 4.436 4.436 4.236 0.200 RESID 5 (K): CA 53.150 53.150 56.787 -3.637 RESID 5 (K): CB 29.359 29.359 31.217 -1.858 RESID 6 (E): N 115.825 115.825 115.293 0.532 RESID 6 (E): HA 4.269 4.269 4.614 -0.345 RESID 6 (E): CA 51.331 51.331 54.819 -3.488 RESID 6 (E): CB 29.583 29.583 31.820 -2.237 RESID 7 (L): N 118.967 118.967 122.194 -3.227 RESID 7 (L): HA 4.311 4.311 4.690 -0.379 RESID 7 (L): CA 50.182 50.182 52.947 -2.765 RESID 7 (L): CB 39.422 39.422 41.529 -2.107 RESID 8 (P): HA 4.432 4.432 4.576 -0.144 RESID 8 (P): CA 59.119 59.119 61.876 -2.757 RESID 8 (P): CB 29.306 29.306 32.606 -3.300 RESID 9 (E): N 121.059 121.059 118.420 2.639 RESID 9 (E): HA 4.033 4.033 4.062 -0.029 RESID 9 (E): CA 55.281 55.281 58.339 -3.058 RESID 9 (E): CB 26.864 26.864 29.323 -2.459 RESID 10 (G): N 112.279 112.279 111.319 0.960 RESID 10 (G): CA 42.029 42.029 44.386 -2.357 RESID 11 (F): N 117.612 117.612 118.589 -0.977 RESID 11 (F): HA 4.660 4.660 4.930 -0.270 RESID 11 (F): CA 54.280 54.280 56.200 -1.920 RESID 11 (F): CB 39.721 39.721 40.960 -1.239 RESID 12 (D): N 121.568 121.568 121.760 -0.192 RESID 12 (D): HA 4.875 4.875 4.821 0.054 RESID 12 (D): CA 49.676 49.676 53.105 -3.429 RESID 12 (D): CB 42.307 42.307 43.137 -0.830 RESID 13 (K): N 125.770 125.770 125.208 0.562 RESID 13 (K): HA 3.294 3.294 3.407 -0.113 RESID 13 (K): CA 58.046 58.046 59.737 -1.691 RESID 13 (K): CB 30.216 30.216 32.294 -2.078 RESID 14 (E): N 118.590 118.590 118.211 0.379 RESID 14 (E): HA 4.090 4.090 4.190 -0.100 RESID 14 (E): CA 56.364 56.364 59.331 -2.967 RESID 14 (E): CB 26.479 26.479 29.713 -3.234 RESID 15 (T): N 118.372 118.372 117.879 0.493 RESID 15 (T): HA 3.737 3.737 4.086 -0.349 RESID 15 (T): CA 63.974 63.974 66.837 -2.863 RESID 15 (T): CB 65.565 65.565 68.687 -3.122 RESID 16 (V): N 121.083 121.083 121.644 -0.561 RESID 16 (V): HA 3.329 3.329 4.138 -0.809 RESID 16 (V): CA 64.214 64.214 65.975 -1.761 RESID 16 (V): CB 29.011 29.011 31.150 -2.139 RESID 17 (R): N 119.409 119.409 120.367 -0.958 RESID 17 (R): HA 3.737 3.737 4.067 -0.330 RESID 17 (R): CA 58.049 58.049 59.731 -1.682 RESID 17 (R): CB 27.401 27.401 30.182 -2.781 RESID 18 (K): N 116.168 116.168 120.057 -3.889 RESID 18 (K): HA 3.800 3.800 3.998 -0.198 RESID 18 (K): CA 57.031 57.031 59.182 -2.151 RESID 18 (K): CB 29.801 29.801 31.834 -2.033 RESID 19 (Q): N 120.008 120.008 117.834 2.174 RESID 19 (Q): HA 3.767 3.767 4.311 -0.544 RESID 19 (Q): CA 54.492 54.492 58.942 -4.450 RESID 19 (Q): CB 26.490 26.490 28.283 -1.793 RESID 20 (A): N 122.405 122.405 121.604 0.801 RESID 20 (A): HA 4.404 4.404 4.215 0.189 RESID 20 (A): CA 52.036 52.036 54.722 -2.686 RESID 20 (A): CB 16.407 16.407 18.144 -1.737 RESID 21 (M): N 115.042 115.042 118.403 -3.361 RESID 21 (M): HA 3.354 3.354 3.720 -0.366 RESID 21 (M): CA 56.861 56.861 59.712 -2.850 RESID 21 (M): CB 30.538 30.538 32.313 -1.775 RESID 22 (E): N 118.882 118.882 119.912 -1.030 RESID 22 (E): HA 3.923 3.923 3.963 -0.040 RESID 22 (E): CA 56.675 56.675 59.413 -2.738 RESID 22 (E): CB 26.613 26.613 29.446 -2.833 RESID 23 (D): N 122.549 122.549 119.800 2.749 RESID 23 (D): HA 4.658 4.658 4.501 0.157 RESID 23 (D): CA 55.053 55.053 57.270 -2.217 RESID 23 (D): CB 37.479 37.479 40.380 -2.901 RESID 24 (I): N 123.580 123.580 119.734 3.846 RESID 24 (I): HA 3.678 3.678 3.443 0.235 RESID 24 (I): CA 63.201 63.201 65.663 -2.462 RESID 24 (I): CB 35.138 35.138 37.824 -2.686 RESID 25 (E): N 120.591 120.591 119.271 1.320 RESID 25 (E): HA 3.885 3.885 4.011 -0.126 RESID 25 (E): CA 57.824 57.824 59.155 -1.331 RESID 25 (E): CB 25.883 25.883 29.204 -3.321 RESID 26 (I): N 121.350 121.350 119.128 2.222 RESID 26 (I): HA 3.718 3.718 3.875 -0.157 RESID 26 (I): CA 62.881 62.881 63.434 -0.554 RESID 26 (I): CB 35.324 35.324 36.581 -1.258 RESID 27 (A): N 120.204 120.204 121.788 -1.584 RESID 28 (Q): N 114.627 114.627 117.967 -3.340 RESID 28 (Q): CB 26.380 26.380 28.800 -2.420 RESID 29 (S): N 115.031 115.031 113.094 1.937 RESID 29 (S): HA 4.260 4.260 4.568 -0.308 RESID 29 (S): CA 57.768 57.768 57.871 -0.103 RESID 29 (S): CB 61.367 61.367 63.313 -1.946 RESID 30 (K): N 112.834 112.834 117.415 -4.581 RESID 30 (K): HA 4.228 4.228 3.916 0.312 RESID 30 (K): CA 56.103 56.103 57.375 -1.272 RESID 30 (K): CB 26.478 26.478 29.628 -3.150 RESID 31 (D): N 121.067 121.067 119.211 1.856 RESID 31 (D): HA 4.877 4.877 4.329 0.548 RESID 31 (D): CA 49.742 49.742 54.603 -4.861 RESID 31 (D): CB 38.652 38.652 41.843 -3.191 RESID 32 (Y): N 126.671 126.671 122.916 3.755 RESID 32 (Y): HA 3.311 3.311 3.725 -0.414 RESID 32 (Y): CA 57.951 57.951 59.666 -1.715 RESID 32 (Y): CB 36.158 36.158 38.095 -1.937 RESID 33 (E): N 115.884 115.884 120.304 -4.420 RESID 33 (E): HA 3.442 3.442 4.068 -0.626 RESID 33 (E): CA 56.757 56.757 60.028 -3.271 RESID 33 (E): CB 26.095 26.095 29.100 -3.005 RESID 34 (S): N 116.060 116.060 114.561 1.499 RESID 34 (S): HA 4.026 4.026 4.236 -0.210 RESID 34 (S): CA 58.953 58.953 61.254 -2.301 RESID 34 (S): CB 59.683 59.683 63.039 -3.356 RESID 35 (W): N 123.977 123.977 122.331 1.646 RESID 35 (W): CA 57.894 57.894 59.034 -1.140 RESID 35 (W): CB 25.531 25.531 29.515 -3.984 RESID 36 (K): N 117.633 117.633 120.783 -3.150 RESID 36 (K): HA 3.128 3.128 3.931 -0.803 RESID 36 (K): CA 55.998 55.998 60.021 -4.023 RESID 36 (K): CB 29.304 29.304 32.362 -3.058 RESID 37 (S): N 109.835 109.835 112.610 -2.775 RESID 37 (S): HA 3.989 3.989 4.314 -0.325 RESID 37 (S): CA 57.765 57.765 60.348 -2.583 RESID 37 (S): CB 60.606 60.606 62.905 -2.299 RESID 38 (R): N 119.946 119.946 120.028 -0.082 RESID 38 (R): HA 4.144 4.144 4.148 -0.004 RESID 38 (R): CA 51.208 51.208 57.055 -5.847 RESID 38 (R): CB 25.717 25.717 30.457 -4.740 RESID 39 (F): N 117.529 117.529 116.712 0.817 RESID 39 (F): HA 4.855 4.855 4.939 -0.084 RESID 39 (F): CA 54.234 54.234 58.159 -3.925 RESID 39 (F): CB 37.547 37.547 40.092 -2.545 RESID 40 (T): N 113.296 113.296 113.040 0.256 RESID 40 (T): HA 3.991 3.991 4.294 -0.303 RESID 40 (T): CA 59.704 59.704 61.055 -1.351 RESID 40 (T): CB 66.175 66.175 70.373 -4.198 RESID 41 (K): N 124.924 124.924 120.421 4.503 RESID 41 (K): HA 3.713 3.713 4.051 -0.338 RESID 41 (K): CA 57.650 57.650 59.391 -1.741 RESID 41 (K): CB 29.363 29.363 31.892 -2.529 RESID 42 (D): N 116.255 116.255 120.331 -4.076 RESID 42 (D): HA 4.343 4.343 4.536 -0.193 RESID 42 (D): CA 53.841 53.841 56.748 -2.907 RESID 42 (D): CB 37.703 37.703 41.103 -3.400 RESID 43 (L): N 119.134 119.134 120.761 -1.627 RESID 43 (L): HA 4.320 4.320 3.969 0.351 RESID 43 (L): CA 52.423 52.423 57.251 -4.828 RESID 43 (L): CB 40.023 40.023 41.982 -1.959 RESID 44 (Q): N 119.455 119.455 116.080 3.375 RESID 44 (Q): HA 3.466 3.466 3.936 -0.470 RESID 44 (Q): CA 57.437 57.437 58.556 -1.119 RESID 44 (Q): CB 25.394 25.394 28.765 -3.371 RESID 45 (S): N 110.605 110.605 111.737 -1.132 RESID 45 (S): HA 4.211 4.211 4.507 -0.296 RESID 45 (S): CA 57.621 57.621 58.895 -1.274 RESID 45 (S): CB 60.094 60.094 63.861 -3.767 RESID 46 (S): N 115.075 115.075 116.025 -0.950 RESID 46 (S): HA 4.473 4.473 4.509 -0.036 RESID 46 (S): CA 55.739 55.739 58.475 -2.736 RESID 46 (S): CB 61.628 61.628 63.933 -2.305 RESID 47 (L): N 124.984 124.984 122.226 2.758 RESID 47 (L): HA 4.334 4.334 4.193 0.141 RESID 47 (L): CA 52.040 52.040 54.602 -2.562 RESID 47 (L): CB 39.810 39.810 42.606 -2.796 RESID 48 (T): N 111.152 111.152 111.922 -0.770 RESID 48 (T): HA 4.665 4.665 4.527 0.138 RESID 48 (T): CA 56.718 56.718 60.861 -4.143 RESID 48 (T): CB 69.103 69.103 70.356 -1.253 RESID 49 (E): N 124.552 124.552 125.159 -0.607 RESID 49 (E): HA 3.194 3.194 4.393 -1.199 RESID 49 (E): CA 56.770 56.770 58.865 -2.095 RESID 49 (E): CB 26.148 26.148 29.971 -3.823 RESID 50 (E): N 118.615 118.615 119.439 -0.824 RESID 50 (E): HA 4.000 4.000 4.151 -0.151 RESID 50 (E): CA 57.357 57.357 58.810 -1.453 RESID 50 (E): CB 26.511 26.511 29.341 -2.830 RESID 51 (S): N 116.380 116.380 114.154 2.226 RESID 51 (S): HA 4.256 4.256 4.283 -0.027 RESID 51 (S): CA 58.825 58.825 60.464 -1.639 RESID 51 (S): CB 59.884 59.884 63.283 -3.399 RESID 52 (Y): N 125.611 125.611 117.491 8.120 RESID 52 (Y): CB 36.647 36.647 38.240 -1.593 RESID 53 (D): N 119.653 119.653 119.848 -0.195 RESID 53 (D): HA 4.115 4.115 4.660 -0.545 RESID 53 (D): CA 54.553 54.553 55.200 -0.647 RESID 53 (D): CB 37.477 37.477 41.839 -4.362 RESID 54 (S): N 114.883 114.883 117.063 -2.180 RESID 54 (S): HA 3.946 3.946 4.180 -0.234 RESID 54 (S): CA 59.741 59.741 61.596 -1.855 RESID 54 (S): CB 59.750 59.750 63.556 -3.807 RESID 55 (Y): N 123.933 123.933 122.219 1.714 RESID 55 (Y): HA 4.361 4.361 4.209 0.152 RESID 55 (Y): CA 57.213 57.213 61.593 -4.380 RESID 55 (Y): CB 34.024 34.024 38.368 -4.344 RESID 56 (L): N 119.758 119.758 118.153 1.605 RESID 56 (L): HA 3.252 3.252 3.714 -0.462 RESID 56 (L): CA 54.681 54.681 57.402 -2.721 RESID 56 (L): CB 38.151 38.151 41.513 -3.362 RESID 57 (K): N 118.487 118.487 119.417 -0.930 RESID 57 (K): HA 3.852 3.852 3.973 -0.121 RESID 57 (K): CA 56.090 56.090 59.330 -3.240 RESID 57 (K): CB 29.683 29.683 32.258 -2.575 RESID 58 (I): N 120.887 120.887 119.977 0.910 RESID 58 (I): HA 3.591 3.591 3.624 -0.033 RESID 58 (I): CA 61.366 61.366 64.978 -3.612 RESID 58 (I): CB 35.144 35.144 37.714 -2.570 RESID 59 (L): N 122.273 122.273 120.291 1.982 RESID 59 (L): HA 3.437 3.437 3.573 -0.136 RESID 59 (L): CA 54.847 54.847 58.039 -3.192 RESID 59 (L): CB 39.071 39.071 41.295 -2.224 RESID 60 (E): N 118.591 118.591 118.608 -0.017 RESID 60 (E): HA 3.810 3.810 3.964 -0.154 RESID 60 (E): CA 56.156 56.156 59.198 -3.042 RESID 60 (E): CB 26.820 26.820 29.541 -2.721 RESID 61 (K): N 115.698 115.698 117.226 -1.528 RESID 61 (K): HA 4.029 4.029 4.405 -0.376 RESID 61 (K): CA 54.164 54.164 56.514 -2.350 RESID 61 (K): CB 29.581 29.581 32.491 -2.910 RESID 62 (Q): N 114.863 114.863 117.845 -2.982 RESID 62 (Q): HA 3.851 3.851 4.315 -0.464 RESID 62 (Q): CA 52.258 52.258 54.871 -2.613 RESID 62 (Q): CB 25.186 25.186 28.884 -3.698 RESID 63 (G): N 101.724 101.724 108.041 -6.317 RESID 63 (G): CA 41.815 41.815 44.767 -2.952 RESID 64 (E): N 118.731 118.731 119.888 -1.157 RESID 64 (E): HA 4.137 4.137 4.844 -0.707 RESID 64 (E): CA 54.598 54.598 53.925 0.673 RESID 64 (E): CB 28.312 28.312 33.008 -4.696 RESID 65 (F): N 123.366 123.366 123.092 0.274 RESID 65 (F): HA 3.825 3.825 3.703 0.122 RESID 65 (F): CA 57.419 57.419 59.162 -1.743 RESID 65 (F): CB 36.666 36.666 39.133 -2.467 RESID 66 (K): N 125.336 125.336 126.766 -1.430 RESID 66 (K): HA 4.168 4.168 3.974 0.194 RESID 66 (K): CA 53.226 53.226 56.688 -3.462 RESID 66 (K): CB 30.293 30.293 34.356 -4.063 RESID 67 (E): N 112.076 112.076 115.056 -2.980 RESID 67 (E): HA 4.069 4.069 4.010 0.059 RESID 67 (E): CA 52.907 52.907 55.069 -2.162 RESID 67 (E): CB 29.378 29.378 31.595 -2.217 RESID 68 (F): N 118.706 118.706 117.038 1.668 RESID 68 (F): CB 38.408 38.408 42.322 -3.914 RESID 69 (G): N 112.889 112.889 109.672 3.217 RESID 69 (G): CA 41.353 41.353 44.928 -3.575 RESID 70 (K): N 122.409 122.409 117.996 4.413 RESID 70 (K): HA 4.085 4.085 4.655 -0.570 RESID 70 (K): CA 54.418 54.418 55.241 -0.823 RESID 70 (K): CB 31.197 31.197 36.323 -5.126 RESID 71 (C): N 118.509 118.509 119.186 -0.677 RESID 71 (C): HA 5.332 5.332 5.257 0.075 RESID 71 (C): CA 54.655 54.655 56.852 -2.197 RESID 71 (C): CB 28.223 28.223 28.451 -0.228 RESID 72 (T): N 120.129 120.129 121.710 -1.581 RESID 72 (T): HA 4.272 4.272 4.376 -0.104 RESID 72 (T): CA 58.652 58.652 62.192 -3.540 RESID 72 (T): CB 68.199 68.199 69.783 -1.584 RESID 73 (Y): N 122.772 122.772 124.025 -1.253 RESID 73 (Y): HA 5.034 5.034 5.359 -0.326 RESID 73 (Y): CA 55.497 55.497 56.740 -1.243 RESID 73 (Y): CB 38.271 38.271 41.008 -2.737 RESID 74 (L): N 117.980 117.980 117.682 0.298 RESID 74 (L): HA 4.466 4.466 5.141 -0.675 RESID 74 (L): CA 51.805 51.805 53.368 -1.563 RESID 74 (L): CB 42.030 42.030 45.727 -3.697 RESID 75 (G): N 105.257 105.257 105.739 -0.482 RESID 75 (G): CA 42.799 42.799 43.997 -1.198 RESID 76 (Q): N 119.071 119.071 117.847 1.224 RESID 76 (Q): HA 4.938 4.938 4.865 0.073 RESID 76 (Q): CA 52.495 52.495 55.119 -2.624 RESID 76 (Q): CB 30.498 30.498 33.914 -3.416 RESID 77 (I): N 123.550 123.550 122.889 0.661 RESID 77 (I): HA 4.992 4.992 5.041 -0.049 RESID 77 (I): CA 57.239 57.239 60.136 -2.897 RESID 77 (I): CB 36.664 36.664 39.467 -2.803 RESID 78 (K): N 127.532 127.532 128.847 -1.315 RESID 78 (K): HA 4.585 4.585 4.102 0.483 RESID 78 (K): CA 52.768 52.768 58.790 -6.022 RESID 78 (K): CB 32.536 32.536 33.514 -0.978 RESID 79 (D): N 128.019 128.019 113.666 14.353 RESID 79 (D): HA 4.168 4.168 4.665 -0.497 RESID 79 (D): CA 53.258 53.258 54.824 -1.566 RESID 79 (D): CB 36.826 36.826 41.385 -4.559 RESID 80 (N): N 110.608 110.608 117.145 -6.537 RESID 80 (N): HA 4.168 4.168 4.763 -0.595 RESID 80 (N): CA 51.912 51.912 53.178 -1.266 RESID 80 (N): CB 35.506 35.506 40.120 -4.614 RESID 81 (K): N 121.116 121.116 121.930 -0.814 RESID 81 (K): HA 4.482 4.482 4.614 -0.132 RESID 81 (K): CA 52.353 52.353 54.595 -2.242 RESID 81 (K): CB 32.119 32.119 34.320 -2.201 RESID 82 (K): N 119.259 119.259 123.338 -4.079 RESID 82 (K): HA 4.765 4.765 5.423 -0.658 RESID 82 (K): CA 52.722 52.722 55.204 -2.482 RESID 82 (K): CB 32.934 32.934 35.730 -2.796 RESID 83 (Y): N 118.176 118.176 119.754 -1.578 RESID 83 (Y): HA 5.275 5.275 5.093 0.182 RESID 83 (Y): CA 53.383 53.383 56.764 -3.381 RESID 83 (Y): CB 38.026 38.026 42.586 -4.560 RESID 84 (G): N 111.686 111.686 109.248 2.438 RESID 84 (G): CA 41.219 41.219 42.985 -1.766 RESID 85 (G): N 111.232 111.232 111.330 -0.098 RESID 85 (G): CA 42.272 42.272 43.253 -0.981 RESID 86 (V): N 115.256 115.256 124.161 -8.905 RESID 86 (V): HA 5.127 5.127 5.155 -0.028 RESID 86 (V): CA 55.741 55.741 59.391 -3.650 RESID 86 (V): CB 33.129 33.129 34.852 -1.723 RESID 87 (I): N 125.124 125.124 131.219 -6.095 RESID 87 (I): HA 5.206 5.206 4.748 0.458 RESID 87 (I): CA 57.168 57.168 60.411 -3.243 RESID 87 (I): CB 36.590 36.590 37.733 -1.143 RESID 88 (I): N 128.056 128.056 128.731 -0.675 RESID 88 (I): HA 5.146 5.146 4.988 0.158 RESID 88 (I): CA 55.356 55.356 58.806 -3.450 RESID 88 (I): CB 39.847 39.847 40.430 -0.583 RESID 89 (V): N 128.326 128.326 129.303 -0.977 RESID 89 (V): HA 4.387 4.387 4.774 -0.387 RESID 89 (V): CA 59.839 59.839 61.240 -1.401 RESID 89 (V): CB 30.295 30.295 33.522 -3.227 RESID 90 (V): N 128.738 128.738 129.333 -0.595 RESID 90 (V): HA 4.207 4.207 4.955 -0.748 RESID 90 (V): CA 59.722 59.722 60.497 -0.775 RESID 90 (V): CB 31.537 31.537 35.027 -3.490 RESID 91 (K): N 126.004 126.004 129.932 -3.928 RESID 91 (K): HA 4.629 4.629 4.644 -0.015 RESID 91 (K): CA 52.972 52.972 55.777 -2.805 RESID 91 (K): CB 30.789 30.789 31.988 -1.199 RESID 92 (Y): N 123.932 123.932 124.827 -0.895 RESID 92 (Y): HA 4.940 4.940 4.621 0.319 RESID 92 (Y): CA 53.905 53.905 58.393 -4.488 RESID 92 (Y): CB 39.331 39.331 39.810 -0.479 RESID 93 (E): N 122.195 122.195 118.936 3.259 RESID 93 (E): HA 3.834 3.834 4.114 -0.280 RESID 93 (E): CA 57.465 57.465 59.106 -1.641 RESID 93 (E): CB 28.695 28.695 30.102 -1.407 RESID 94 (E): N 110.219 110.219 114.654 -4.435 RESID 94 (E): HA 4.440 4.440 4.547 -0.107 RESID 94 (E): CA 52.555 52.555 55.846 -3.291 RESID 94 (E): CB 26.861 26.861 31.768 -4.907 RESID 95 (G): N 106.566 106.566 108.713 -2.147 RESID 95 (G): CA 42.542 42.542 44.622 -2.080 RESID 96 (N): N 116.707 116.707 120.359 -3.652 RESID 96 (N): HA 5.720 5.720 6.103 -0.383 RESID 96 (N): CA 49.003 49.003 52.253 -3.250 RESID 96 (N): CB 37.602 37.602 42.385 -4.783 RESID 97 (V): N 122.002 122.002 122.726 -0.724 RESID 97 (V): HA 4.117 4.117 4.213 -0.096 RESID 97 (V): CA 58.404 58.404 60.967 -2.563 RESID 97 (V): CB 33.456 33.456 33.152 0.304 RESID 98 (N): N 124.376 124.376 126.942 -2.566 RESID 98 (N): HA 5.135 5.135 4.936 0.199 RESID 98 (N): CA 48.630 48.630 53.015 -4.385 RESID 98 (N): CB 36.031 36.031 38.128 -2.097 RESID 99 (Y): N 123.932 123.932 124.818 -0.886 RESID 99 (Y): HA 4.640 4.640 4.762 -0.122 RESID 99 (Y): CA 55.468 55.468 58.520 -3.052 RESID 99 (Y): CB 38.122 38.122 38.679 -0.557 RESID 100 (S): N 115.327 115.327 119.274 -3.947 RESID 100 (S): HA 5.242 5.242 4.578 0.664 RESID 100 (S): CA 53.767 53.767 57.782 -4.015 RESID 100 (S): CB 60.649 60.649 62.199 -1.550 RESID 101 (L): N 130.521 130.521 128.820 1.701 RESID 101 (L): HA 4.978 4.978 5.146 -0.168 RESID 101 (L): CA 51.756 51.756 53.820 -2.064 RESID 101 (L): CB 42.765 42.765 43.328 -0.563 RESID 102 (A): N 121.373 121.373 126.704 -5.331 RESID 102 (A): HA 4.994 4.994 5.223 -0.229 RESID 102 (A): CA 48.505 48.505 50.263 -1.758 RESID 102 (A): CB 19.355 19.355 22.693 -3.338 RESID 103 (Y): N 120.633 120.633 119.490 1.143 RESID 103 (Y): HA 5.311 5.311 5.572 -0.261 RESID 103 (Y): CA 55.519 55.519 54.512 1.007 RESID 103 (Y): CB 42.037 42.037 40.894 1.143 RESID 104 (D): N 118.129 118.129 118.795 -0.666 RESID 104 (D): HA 5.163 5.163 4.651 0.512 RESID 104 (D): CA 49.372 49.372 51.677 -2.305 RESID 104 (D): CB 39.054 39.054 41.550 -2.496 RESID 105 (E): N 115.031 115.031 118.506 -3.475 RESID 105 (E): HA 3.624 3.624 4.131 -0.507 RESID 105 (E): CA 55.976 55.976 59.466 -3.490 RESID 105 (E): CB 27.111 27.111 29.601 -2.490 RESID 106 (D): N 119.038 119.038 116.315 2.723 RESID 107 (M): N 111.995 111.995 117.785 -5.790 RESID 107 (M): HA 4.343 4.343 3.798 0.545 RESID 107 (M): CA 51.671 51.671 56.085 -4.414 RESID 107 (M): CB 21.629 21.629 30.658 -9.029 RESID 108 (N): N 117.079 117.079 116.865 0.214 RESID 108 (N): HA 5.111 5.111 5.395 -0.284 RESID 108 (N): CA 49.519 49.519 52.091 -2.572 RESID 108 (N): CB 37.221 37.221 41.251 -4.030 RESID 109 (L): N 122.211 122.211 124.140 -1.929 RESID 109 (L): HA 4.020 4.020 4.130 -0.110 RESID 109 (L): CA 52.898 52.898 56.489 -3.591 RESID 109 (L): CB 40.774 40.774 41.621 -0.847 RESID 110 (V): N 109.806 109.806 125.230 -15.424 RESID 110 (V): HA 4.551 4.551 4.371 0.180 RESID 110 (V): CA 57.276 57.276 62.366 -5.090 RESID 110 (V): CB 30.242 30.242 33.858 -3.616 RESID 111 (S): N 113.487 113.487 115.409 -1.922 RESID 111 (S): HA 4.476 4.476 4.842 -0.366 RESID 111 (S): CA 55.637 55.637 58.245 -2.608 RESID 111 (S): CB 61.288 61.288 65.892 -4.604 RESID 112 (F): N 126.988 126.988 125.702 1.286 RESID 112 (F): HA 4.991 4.991 5.726 -0.735 RESID 112 (F): CA 55.305 55.305 56.761 -1.456 RESID 112 (F): CB 40.128 40.128 43.029 -2.901 RESID 113 (T): N 120.333 120.333 122.027 -1.694 RESID 113 (T): HA 4.775 4.775 4.339 0.436 RESID 113 (T): CA 57.888 57.888 61.026 -3.138 RESID 113 (T): CB 69.193 69.193 71.784 -2.591 N HA C CA CB H RESID 3 (I): 0.836 -0.017 ----- -1.486 -0.924 ----- RESID 4 (L): 1.033 -0.122 ----- -2.388 -1.656 ----- RESID 5 (K): 4.373 0.200 ----- -3.637 -1.858 ----- RESID 6 (E): 0.532 -0.345 ----- -3.488 -2.237 ----- RESID 7 (L): -3.227 -0.379 ----- -2.765 -2.107 ----- RESID 8 (P): ----- -0.144 ----- -2.757 -3.300 ----- RESID 9 (E): 2.639 -0.029 ----- -3.058 -2.459 ----- RESID 10 (G): 0.960 ----- ----- -2.357 ----- ----- RESID 11 (F): -0.977 -0.270 ----- -1.920 -1.239 ----- RESID 12 (D): -0.192 0.054 ----- -3.429 -0.830 ----- RESID 13 (K): 0.562 -0.113 ----- -1.691 -2.078 ----- RESID 14 (E): 0.379 -0.100 ----- -2.967 -3.234 ----- RESID 15 (T): 0.493 -0.349 ----- -2.863 -3.122 ----- RESID 16 (V): -0.561 -0.809 ----- -1.761 -2.139 ----- RESID 17 (R): -0.958 -0.330 ----- -1.682 -2.781 ----- RESID 18 (K): -3.889 -0.198 ----- -2.151 -2.033 ----- RESID 19 (Q): 2.174 -0.544 ----- -4.450 -1.793 ----- RESID 20 (A): 0.801 0.189 ----- -2.686 -1.737 ----- RESID 21 (M): -3.361 -0.366 ----- -2.850 -1.775 ----- RESID 22 (E): -1.030 -0.040 ----- -2.738 -2.833 ----- RESID 23 (D): 2.749 0.157 ----- -2.217 -2.901 ----- RESID 24 (I): 3.846 0.235 ----- -2.462 -2.686 ----- RESID 25 (E): 1.320 -0.126 ----- -1.331 -3.321 ----- RESID 26 (I): 2.222 -0.157 ----- -0.554 -1.258 ----- RESID 27 (A): -1.584 ----- ----- ----- ----- ----- RESID 28 (Q): -3.340 ----- ----- ----- -2.420 ----- RESID 29 (S): 1.937 -0.308 ----- -0.103 -1.946 ----- RESID 30 (K): -4.581 0.312 ----- -1.272 -3.150 ----- RESID 31 (D): 1.856 0.548 ----- -4.861 -3.191 ----- RESID 32 (Y): 3.755 -0.414 ----- -1.715 -1.937 ----- RESID 33 (E): -4.420 -0.626 ----- -3.271 -3.005 ----- RESID 34 (S): 1.499 -0.210 ----- -2.301 -3.356 ----- RESID 35 (W): 1.646 ----- ----- -1.140 -3.984 ----- RESID 36 (K): -3.150 -0.803 ----- -4.023 -3.058 ----- RESID 37 (S): -2.775 -0.325 ----- -2.583 -2.299 ----- RESID 38 (R): -0.082 -0.004 ----- -5.847 -4.740 ----- RESID 39 (F): 0.817 -0.084 ----- -3.925 -2.545 ----- RESID 40 (T): 0.256 -0.303 ----- -1.351 -4.198 ----- RESID 41 (K): 4.503 -0.338 ----- -1.741 -2.529 ----- RESID 42 (D): -4.076 -0.193 ----- -2.907 -3.400 ----- RESID 43 (L): -1.627 0.351 ----- -4.828 -1.959 ----- RESID 44 (Q): 3.375 -0.470 ----- -1.119 -3.371 ----- RESID 45 (S): -1.132 -0.296 ----- -1.274 -3.767 ----- RESID 46 (S): -0.950 -0.036 ----- -2.736 -2.305 ----- RESID 47 (L): 2.758 0.141 ----- -2.562 -2.796 ----- RESID 48 (T): -0.770 0.138 ----- -4.143 -1.253 ----- RESID 49 (E): -0.607 -1.199 ----- -2.095 -3.823 ----- RESID 50 (E): -0.824 -0.151 ----- -1.453 -2.830 ----- RESID 51 (S): 2.226 -0.027 ----- -1.639 -3.399 ----- RESID 52 (Y): 8.120 ----- ----- ----- -1.593 ----- RESID 53 (D): -0.195 -0.545 ----- -0.647 -4.362 ----- RESID 54 (S): -2.180 -0.234 ----- -1.855 -3.807 ----- RESID 55 (Y): 1.714 0.152 ----- -4.380 -4.344 ----- RESID 56 (L): 1.605 -0.462 ----- -2.721 -3.362 ----- RESID 57 (K): -0.930 -0.121 ----- -3.240 -2.575 ----- RESID 58 (I): 0.910 -0.033 ----- -3.612 -2.570 ----- RESID 59 (L): 1.982 -0.136 ----- -3.192 -2.224 ----- RESID 60 (E): -0.017 -0.154 ----- -3.042 -2.721 ----- RESID 61 (K): -1.528 -0.376 ----- -2.350 -2.910 ----- RESID 62 (Q): -2.982 -0.464 ----- -2.613 -3.698 ----- RESID 63 (G): -6.317 ----- ----- -2.952 ----- ----- RESID 64 (E): -1.157 -0.707 ----- 0.673 -4.696 ----- RESID 65 (F): 0.274 0.122 ----- -1.743 -2.467 ----- RESID 66 (K): -1.430 0.194 ----- -3.462 -4.063 ----- RESID 67 (E): -2.980 0.059 ----- -2.162 -2.217 ----- RESID 68 (F): 1.668 ----- ----- ----- -3.914 ----- RESID 69 (G): 3.217 ----- ----- -3.575 ----- ----- RESID 70 (K): 4.413 -0.570 ----- -0.823 -5.126 ----- RESID 71 (C): -0.677 0.075 ----- -2.197 -0.228 ----- RESID 72 (T): -1.581 -0.104 ----- -3.540 -1.584 ----- RESID 73 (Y): -1.253 -0.326 ----- -1.243 -2.737 ----- RESID 74 (L): 0.298 -0.675 ----- -1.563 -3.697 ----- RESID 75 (G): -0.482 ----- ----- -1.198 ----- ----- RESID 76 (Q): 1.224 0.073 ----- -2.624 -3.416 ----- RESID 77 (I): 0.661 -0.049 ----- -2.897 -2.803 ----- RESID 78 (K): -1.315 0.483 ----- -6.022 -0.978 ----- RESID 79 (D): 14.353 -0.497 ----- -1.566 -4.559 ----- RESID 80 (N): -6.537 -0.595 ----- -1.266 -4.614 ----- RESID 81 (K): -0.814 -0.132 ----- -2.242 -2.201 ----- RESID 82 (K): -4.079 -0.658 ----- -2.482 -2.796 ----- RESID 83 (Y): -1.578 0.182 ----- -3.381 -4.560 ----- RESID 84 (G): 2.438 ----- ----- -1.766 ----- ----- RESID 85 (G): -0.098 ----- ----- -0.981 ----- ----- RESID 86 (V): -8.905 -0.028 ----- -3.650 -1.723 ----- RESID 87 (I): -6.095 0.458 ----- -3.243 -1.143 ----- RESID 88 (I): -0.675 0.158 ----- -3.450 -0.583 ----- RESID 89 (V): -0.977 -0.387 ----- -1.401 -3.227 ----- RESID 90 (V): -0.595 -0.748 ----- -0.775 -3.490 ----- RESID 91 (K): -3.928 -0.015 ----- -2.805 -1.199 ----- RESID 92 (Y): -0.895 0.319 ----- -4.488 -0.479 ----- RESID 93 (E): 3.259 -0.280 ----- -1.641 -1.407 ----- RESID 94 (E): -4.435 -0.107 ----- -3.291 -4.907 ----- RESID 95 (G): -2.147 ----- ----- -2.080 ----- ----- RESID 96 (N): -3.652 -0.383 ----- -3.250 -4.783 ----- RESID 97 (V): -0.724 -0.096 ----- -2.563 0.304 ----- RESID 98 (N): -2.566 0.199 ----- -4.385 -2.097 ----- RESID 99 (Y): -0.886 -0.122 ----- -3.052 -0.557 ----- RESID 100 (S): -3.947 0.664 ----- -4.015 -1.550 ----- RESID 101 (L): 1.701 -0.168 ----- -2.064 -0.563 ----- RESID 102 (A): -5.331 -0.229 ----- -1.758 -3.338 ----- RESID 103 (Y): 1.143 -0.261 ----- 1.007 1.143 ----- RESID 104 (D): -0.666 0.512 ----- -2.305 -2.496 ----- RESID 105 (E): -3.475 -0.507 ----- -3.490 -2.490 ----- RESID 106 (D): 2.723 ----- ----- ----- ----- ----- RESID 107 (M): -5.790 0.545 ----- -4.414 -9.029 ----- RESID 108 (N): 0.214 -0.284 ----- -2.572 -4.030 ----- RESID 109 (L): -1.929 -0.110 ----- -3.591 -0.847 ----- RESID 110 (V): -15.424 0.180 ----- -5.090 -3.616 ----- RESID 111 (S): -1.922 -0.366 ----- -2.608 -4.604 ----- RESID 112 (F): 1.286 -0.735 ----- -1.456 -2.901 ----- RESID 113 (T): -1.694 0.436 ----- -3.138 -2.591 ----- DATA CS_STAT_INFO N RMS: 3.402 ppm Count: 110 Average Difference: 0.510 +/- 3.379 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 106 Average Difference: 0.117 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.828 ppm Count: 107 Average Difference: 2.551 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 3.016 ppm Count: 103 Average Difference: 2.687 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.457 -0.011 RESID 2 (E): CA 53.359 53.359 55.740 -2.381 RESID 2 (E): CB 29.108 29.108 30.994 -1.886 RESID 3 (I): N 123.144 123.144 123.009 0.135 RESID 3 (I): HA 4.358 4.358 4.469 -0.111 RESID 3 (I): CA 57.727 57.727 59.020 -1.292 RESID 3 (I): CB 35.665 35.665 38.123 -2.458 RESID 4 (L): N 127.461 127.461 127.508 -0.047 RESID 4 (L): HA 4.554 4.554 4.629 -0.075 RESID 4 (L): CA 51.011 51.011 53.618 -2.607 RESID 4 (L): CB 41.209 41.209 42.914 -1.705 RESID 5 (K): N 121.611 121.611 119.185 2.426 RESID 5 (K): HA 4.436 4.436 4.336 0.100 RESID 5 (K): CA 53.150 53.150 56.638 -3.488 RESID 5 (K): CB 29.359 29.359 32.278 -2.919 RESID 6 (E): N 115.825 115.825 115.679 0.146 RESID 6 (E): HA 4.269 4.269 4.500 -0.231 RESID 6 (E): CA 51.331 51.331 55.244 -3.913 RESID 6 (E): CB 29.583 29.583 30.880 -1.297 RESID 7 (L): N 118.967 118.967 122.311 -3.344 RESID 7 (L): HA 4.311 4.311 4.577 -0.266 RESID 7 (L): CA 50.182 50.182 52.965 -2.783 RESID 7 (L): CB 39.422 39.422 41.359 -1.937 RESID 8 (P): HA 4.432 4.432 4.504 -0.072 RESID 8 (P): CA 59.119 59.119 62.237 -3.118 RESID 8 (P): CB 29.306 29.306 32.495 -3.189 RESID 9 (E): N 121.059 121.059 118.519 2.540 RESID 9 (E): HA 4.033 4.033 4.042 -0.009 RESID 9 (E): CA 55.281 55.281 57.898 -2.617 RESID 9 (E): CB 26.864 26.864 29.675 -2.811 RESID 10 (G): N 112.279 112.279 111.199 1.080 RESID 10 (G): CA 42.029 42.029 44.462 -2.433 RESID 11 (F): N 117.612 117.612 120.788 -3.176 RESID 11 (F): HA 4.660 4.660 4.735 -0.075 RESID 11 (F): CA 54.280 54.280 56.687 -2.407 RESID 11 (F): CB 39.721 39.721 40.140 -0.419 RESID 12 (D): N 121.568 121.568 121.487 0.081 RESID 12 (D): HA 4.875 4.875 4.881 -0.006 RESID 12 (D): CA 49.676 49.676 53.552 -3.876 RESID 12 (D): CB 42.307 42.307 43.291 -0.984 RESID 13 (K): N 125.770 125.770 123.777 1.993 RESID 13 (K): HA 3.294 3.294 3.506 -0.212 RESID 13 (K): CA 58.046 58.046 60.500 -2.454 RESID 13 (K): CB 30.216 30.216 32.378 -2.162 RESID 14 (E): N 118.590 118.590 117.960 0.630 RESID 14 (E): HA 4.090 4.090 4.085 0.005 RESID 14 (E): CA 56.364 56.364 60.391 -4.027 RESID 14 (E): CB 26.479 26.479 28.073 -1.594 RESID 15 (T): N 118.372 118.372 115.179 3.193 RESID 15 (T): HA 3.737 3.737 4.033 -0.296 RESID 15 (T): CA 63.974 63.974 66.588 -2.614 RESID 15 (T): CB 65.565 65.565 68.292 -2.727 RESID 16 (V): N 121.083 121.083 122.187 -1.104 RESID 16 (V): HA 3.329 3.329 3.557 -0.228 RESID 16 (V): CA 64.214 64.214 67.007 -2.793 RESID 16 (V): CB 29.011 29.011 31.710 -2.699 RESID 17 (R): N 119.409 119.409 120.387 -0.978 RESID 17 (R): HA 3.737 3.737 3.925 -0.188 RESID 17 (R): CA 58.049 58.049 59.948 -1.899 RESID 17 (R): CB 27.401 27.401 30.129 -2.728 RESID 18 (K): N 116.168 116.168 118.608 -2.440 RESID 18 (K): HA 3.800 3.800 3.997 -0.197 RESID 18 (K): CA 57.031 57.031 59.205 -2.174 RESID 18 (K): CB 29.801 29.801 32.052 -2.251 RESID 19 (Q): N 120.008 120.008 116.825 3.183 RESID 19 (Q): HA 3.767 3.767 4.041 -0.274 RESID 19 (Q): CA 54.492 54.492 58.066 -3.574 RESID 19 (Q): CB 26.490 26.490 28.054 -1.564 RESID 20 (A): N 122.405 122.405 121.780 0.625 RESID 20 (A): HA 4.404 4.404 4.304 0.100 RESID 20 (A): CA 52.036 52.036 54.581 -2.545 RESID 20 (A): CB 16.407 16.407 18.323 -1.916 RESID 21 (M): N 115.042 115.042 116.514 -1.472 RESID 21 (M): HA 3.354 3.354 3.653 -0.299 RESID 21 (M): CA 56.861 56.861 59.087 -2.226 RESID 21 (M): CB 30.538 30.538 32.233 -1.694 RESID 22 (E): N 118.882 118.882 118.755 0.127 RESID 22 (E): HA 3.923 3.923 4.260 -0.337 RESID 22 (E): CA 56.675 56.675 58.324 -1.649 RESID 22 (E): CB 26.613 26.613 29.361 -2.748 RESID 23 (D): N 122.549 122.549 120.881 1.668 RESID 23 (D): HA 4.658 4.658 4.522 0.136 RESID 23 (D): CA 55.053 55.053 57.020 -1.967 RESID 23 (D): CB 37.479 37.479 40.429 -2.950 RESID 24 (I): N 123.580 123.580 119.890 3.690 RESID 24 (I): HA 3.678 3.678 3.102 0.576 RESID 24 (I): CA 63.201 63.201 65.287 -2.086 RESID 24 (I): CB 35.138 35.138 37.463 -2.325 RESID 25 (E): N 120.591 120.591 119.422 1.169 RESID 25 (E): HA 3.885 3.885 3.919 -0.034 RESID 25 (E): CA 57.824 57.824 59.317 -1.493 RESID 25 (E): CB 25.883 25.883 29.626 -3.743 RESID 26 (I): N 121.350 121.350 119.112 2.238 RESID 26 (I): HA 3.718 3.718 3.907 -0.189 RESID 26 (I): CA 62.881 62.881 64.963 -2.082 RESID 26 (I): CB 35.324 35.324 37.763 -2.439 RESID 27 (A): N 120.204 120.204 122.699 -2.495 RESID 28 (Q): N 114.627 114.627 115.586 -0.959 RESID 28 (Q): CB 26.380 26.380 28.655 -2.275 RESID 29 (S): N 115.031 115.031 113.258 1.773 RESID 29 (S): HA 4.260 4.260 4.521 -0.261 RESID 29 (S): CA 57.768 57.768 58.654 -0.886 RESID 29 (S): CB 61.367 61.367 63.704 -2.337 RESID 30 (K): N 112.834 112.834 119.133 -6.299 RESID 30 (K): HA 4.228 4.228 3.949 0.279 RESID 30 (K): CA 56.103 56.103 57.118 -1.015 RESID 30 (K): CB 26.478 26.478 29.718 -3.240 RESID 31 (D): N 121.067 121.067 118.263 2.804 RESID 31 (D): HA 4.877 4.877 4.344 0.533 RESID 31 (D): CA 49.742 49.742 53.983 -4.241 RESID 31 (D): CB 38.652 38.652 42.250 -3.598 RESID 32 (Y): N 126.671 126.671 121.310 5.361 RESID 32 (Y): HA 3.311 3.311 4.293 -0.982 RESID 32 (Y): CA 57.951 57.951 59.778 -1.827 RESID 32 (Y): CB 36.158 36.158 38.475 -2.317 RESID 33 (E): N 115.884 115.884 120.345 -4.461 RESID 33 (E): HA 3.442 3.442 4.087 -0.645 RESID 33 (E): CA 56.757 56.757 60.004 -3.247 RESID 33 (E): CB 26.095 26.095 28.905 -2.810 RESID 34 (S): N 116.060 116.060 114.923 1.137 RESID 34 (S): HA 4.026 4.026 4.279 -0.253 RESID 34 (S): CA 58.953 58.953 60.655 -1.702 RESID 34 (S): CB 59.683 59.683 63.013 -3.330 RESID 35 (W): N 123.977 123.977 122.755 1.222 RESID 35 (W): CA 57.894 57.894 58.992 -1.098 RESID 35 (W): CB 25.531 25.531 29.686 -4.155 RESID 36 (K): N 117.633 117.633 120.556 -2.923 RESID 36 (K): HA 3.128 3.128 3.882 -0.754 RESID 36 (K): CA 55.998 55.998 60.283 -4.285 RESID 36 (K): CB 29.304 29.304 32.204 -2.900 RESID 37 (S): N 109.835 109.835 112.857 -3.022 RESID 37 (S): HA 3.989 3.989 4.286 -0.297 RESID 37 (S): CA 57.765 57.765 60.610 -2.845 RESID 37 (S): CB 60.606 60.606 62.610 -2.004 RESID 38 (R): N 119.946 119.946 118.310 1.636 RESID 38 (R): HA 4.144 4.144 4.210 -0.066 RESID 38 (R): CA 51.208 51.208 55.680 -4.472 RESID 38 (R): CB 25.717 25.717 30.360 -4.643 RESID 39 (F): N 117.529 117.529 118.117 -0.588 RESID 39 (F): HA 4.855 4.855 5.005 -0.150 RESID 39 (F): CA 54.234 54.234 57.932 -3.698 RESID 39 (F): CB 37.547 37.547 40.575 -3.028 RESID 40 (T): N 113.296 113.296 111.752 1.544 RESID 40 (T): HA 3.991 3.991 4.350 -0.359 RESID 40 (T): CA 59.704 59.704 61.277 -1.573 RESID 40 (T): CB 66.175 66.175 70.851 -4.676 RESID 41 (K): N 124.924 124.924 121.070 3.854 RESID 41 (K): HA 3.713 3.713 4.131 -0.418 RESID 41 (K): CA 57.650 57.650 59.050 -1.399 RESID 41 (K): CB 29.363 29.363 32.164 -2.801 RESID 42 (D): N 116.255 116.255 119.720 -3.465 RESID 42 (D): HA 4.343 4.343 4.630 -0.287 RESID 42 (D): CA 53.841 53.841 56.136 -2.295 RESID 42 (D): CB 37.703 37.703 41.631 -3.928 RESID 43 (L): N 119.134 119.134 120.602 -1.468 RESID 43 (L): HA 4.320 4.320 3.983 0.337 RESID 43 (L): CA 52.423 52.423 57.396 -4.973 RESID 43 (L): CB 40.023 40.023 41.895 -1.873 RESID 44 (Q): N 119.455 119.455 118.446 1.009 RESID 44 (Q): HA 3.466 3.466 4.051 -0.585 RESID 44 (Q): CA 57.437 57.437 58.687 -1.250 RESID 44 (Q): CB 25.394 25.394 28.625 -3.231 RESID 45 (S): N 110.605 110.605 111.568 -0.963 RESID 45 (S): HA 4.211 4.211 4.511 -0.300 RESID 45 (S): CA 57.621 57.621 58.280 -0.659 RESID 45 (S): CB 60.094 60.094 63.730 -3.636 RESID 46 (S): N 115.075 115.075 115.591 -0.516 RESID 46 (S): HA 4.473 4.473 4.495 -0.022 RESID 46 (S): CA 55.739 55.739 58.228 -2.489 RESID 46 (S): CB 61.628 61.628 64.092 -2.464 RESID 47 (L): N 124.984 124.984 123.192 1.792 RESID 47 (L): HA 4.334 4.334 4.169 0.165 RESID 47 (L): CA 52.040 52.040 54.935 -2.895 RESID 47 (L): CB 39.810 39.810 42.438 -2.628 RESID 48 (T): N 111.152 111.152 112.278 -1.126 RESID 48 (T): HA 4.665 4.665 4.519 0.146 RESID 48 (T): CA 56.718 56.718 60.212 -3.494 RESID 48 (T): CB 69.103 69.103 70.758 -1.655 RESID 49 (E): N 124.552 124.552 123.089 1.463 RESID 49 (E): HA 3.194 3.194 4.276 -1.082 RESID 49 (E): CA 56.770 56.770 59.717 -2.947 RESID 49 (E): CB 26.148 26.148 29.829 -3.682 RESID 50 (E): N 118.615 118.615 119.527 -0.912 RESID 50 (E): HA 4.000 4.000 4.117 -0.117 RESID 50 (E): CA 57.357 57.357 58.913 -1.556 RESID 50 (E): CB 26.511 26.511 29.255 -2.744 RESID 51 (S): N 116.380 116.380 114.080 2.300 RESID 51 (S): HA 4.256 4.256 4.264 -0.008 RESID 51 (S): CA 58.825 58.825 59.776 -0.951 RESID 51 (S): CB 59.884 59.884 62.984 -3.100 RESID 52 (Y): N 125.611 125.611 116.278 9.333 RESID 52 (Y): CB 36.647 36.647 38.715 -2.068 RESID 53 (D): N 119.653 119.653 119.968 -0.315 RESID 53 (D): HA 4.115 4.115 4.723 -0.608 RESID 53 (D): CA 54.553 54.553 54.880 -0.327 RESID 53 (D): CB 37.477 37.477 42.202 -4.725 RESID 54 (S): N 114.883 114.883 116.691 -1.808 RESID 54 (S): HA 3.946 3.946 4.227 -0.281 RESID 54 (S): CA 59.741 59.741 61.257 -1.516 RESID 54 (S): CB 59.750 59.750 63.352 -3.602 RESID 55 (Y): N 123.933 123.933 119.106 4.827 RESID 55 (Y): HA 4.361 4.361 4.406 -0.045 RESID 55 (Y): CA 57.213 57.213 59.098 -1.885 RESID 55 (Y): CB 34.024 34.024 37.183 -3.159 RESID 56 (L): N 119.758 119.758 120.213 -0.455 RESID 56 (L): HA 3.252 3.252 3.473 -0.221 RESID 56 (L): CA 54.681 54.681 57.097 -2.417 RESID 56 (L): CB 38.151 38.151 40.989 -2.838 RESID 57 (K): N 118.487 118.487 118.879 -0.392 RESID 57 (K): HA 3.852 3.852 3.921 -0.069 RESID 57 (K): CA 56.090 56.090 59.112 -3.022 RESID 57 (K): CB 29.683 29.683 31.659 -1.976 RESID 58 (I): N 120.887 120.887 118.578 2.309 RESID 58 (I): HA 3.591 3.591 3.792 -0.201 RESID 58 (I): CA 61.366 61.366 64.107 -2.741 RESID 58 (I): CB 35.144 35.144 37.772 -2.628 RESID 59 (L): N 122.273 122.273 121.452 0.821 RESID 59 (L): HA 3.437 3.437 3.744 -0.307 RESID 59 (L): CA 54.847 54.847 58.334 -3.487 RESID 59 (L): CB 39.071 39.071 41.665 -2.594 RESID 60 (E): N 118.591 118.591 116.795 1.796 RESID 60 (E): HA 3.810 3.810 4.003 -0.193 RESID 60 (E): CA 56.156 56.156 58.815 -2.659 RESID 60 (E): CB 26.820 26.820 29.383 -2.563 RESID 61 (K): N 115.698 115.698 113.156 2.542 RESID 61 (K): HA 4.029 4.029 4.452 -0.423 RESID 61 (K): CA 54.164 54.164 55.782 -1.618 RESID 61 (K): CB 29.581 29.581 32.357 -2.776 RESID 62 (Q): N 114.863 114.863 118.024 -3.161 RESID 62 (Q): HA 3.851 3.851 4.412 -0.561 RESID 62 (Q): CA 52.258 52.258 55.590 -3.332 RESID 62 (Q): CB 25.186 25.186 30.032 -4.846 RESID 63 (G): N 101.724 101.724 107.052 -5.328 RESID 63 (G): CA 41.815 41.815 44.534 -2.719 RESID 64 (E): N 118.731 118.731 121.560 -2.829 RESID 64 (E): HA 4.137 4.137 4.632 -0.495 RESID 64 (E): CA 54.598 54.598 55.230 -0.631 RESID 64 (E): CB 28.312 28.312 31.880 -3.568 RESID 65 (F): N 123.366 123.366 125.924 -2.558 RESID 65 (F): HA 3.825 3.825 3.798 0.027 RESID 65 (F): CA 57.419 57.419 58.025 -0.606 RESID 65 (F): CB 36.666 36.666 38.785 -2.119 RESID 66 (K): N 125.336 125.336 125.317 0.019 RESID 66 (K): HA 4.168 4.168 3.981 0.187 RESID 66 (K): CA 53.226 53.226 55.727 -2.501 RESID 66 (K): CB 30.293 30.293 33.882 -3.589 RESID 67 (E): N 112.076 112.076 117.632 -5.556 RESID 67 (E): HA 4.069 4.069 4.192 -0.123 RESID 67 (E): CA 52.907 52.907 55.122 -2.215 RESID 67 (E): CB 29.378 29.378 32.519 -3.141 RESID 68 (F): N 118.706 118.706 120.060 -1.354 RESID 68 (F): CB 38.408 38.408 41.642 -3.234 RESID 69 (G): N 112.889 112.889 109.787 3.102 RESID 69 (G): CA 41.353 41.353 44.372 -3.019 RESID 70 (K): N 122.409 122.409 120.545 1.864 RESID 70 (K): HA 4.085 4.085 4.338 -0.253 RESID 70 (K): CA 54.418 54.418 56.311 -1.893 RESID 70 (K): CB 31.197 31.197 32.670 -1.473 RESID 71 (C): N 118.509 118.509 125.703 -7.194 RESID 71 (C): HA 5.332 5.332 5.266 0.066 RESID 71 (C): CA 54.655 54.655 56.410 -1.754 RESID 71 (C): CB 28.223 28.223 26.397 1.826 RESID 72 (T): N 120.129 120.129 121.078 -0.949 RESID 72 (T): HA 4.272 4.272 4.335 -0.063 RESID 72 (T): CA 58.652 58.652 62.552 -3.900 RESID 72 (T): CB 68.199 68.199 69.807 -1.608 RESID 73 (Y): N 122.772 122.772 123.287 -0.515 RESID 73 (Y): HA 5.034 5.034 4.858 0.176 RESID 73 (Y): CA 55.497 55.497 57.934 -2.437 RESID 73 (Y): CB 38.271 38.271 40.964 -2.693 RESID 74 (L): N 117.980 117.980 119.210 -1.230 RESID 74 (L): HA 4.466 4.466 4.735 -0.269 RESID 74 (L): CA 51.805 51.805 53.968 -2.163 RESID 74 (L): CB 42.030 42.030 46.178 -4.148 RESID 75 (G): N 105.257 105.257 106.154 -0.897 RESID 75 (G): CA 42.799 42.799 44.941 -2.142 RESID 76 (Q): N 119.071 119.071 117.797 1.274 RESID 76 (Q): HA 4.938 4.938 5.156 -0.218 RESID 76 (Q): CA 52.495 52.495 54.765 -2.270 RESID 76 (Q): CB 30.498 30.498 33.242 -2.744 RESID 77 (I): N 123.550 123.550 122.641 0.909 RESID 77 (I): HA 4.992 4.992 5.121 -0.129 RESID 77 (I): CA 57.239 57.239 60.184 -2.945 RESID 77 (I): CB 36.664 36.664 39.431 -2.767 RESID 78 (K): N 127.532 127.532 126.855 0.677 RESID 78 (K): HA 4.585 4.585 4.181 0.404 RESID 78 (K): CA 52.768 52.768 58.076 -5.308 RESID 78 (K): CB 32.536 32.536 32.890 -0.354 RESID 79 (D): N 128.019 128.019 116.329 11.690 RESID 79 (D): HA 4.168 4.168 4.617 -0.449 RESID 79 (D): CA 53.258 53.258 55.837 -2.579 RESID 79 (D): CB 36.826 36.826 41.822 -4.996 RESID 80 (N): N 110.608 110.608 116.433 -5.825 RESID 80 (N): HA 4.168 4.168 4.702 -0.534 RESID 80 (N): CA 51.912 51.912 53.141 -1.229 RESID 80 (N): CB 35.506 35.506 39.759 -4.253 RESID 81 (K): N 121.116 121.116 121.390 -0.274 RESID 81 (K): HA 4.482 4.482 4.435 0.047 RESID 81 (K): CA 52.353 52.353 54.802 -2.449 RESID 81 (K): CB 32.119 32.119 33.355 -1.236 RESID 82 (K): N 119.259 119.259 124.546 -5.287 RESID 82 (K): HA 4.765 4.765 5.141 -0.376 RESID 82 (K): CA 52.722 52.722 55.574 -2.852 RESID 82 (K): CB 32.934 32.934 34.787 -1.853 RESID 83 (Y): N 118.176 118.176 121.374 -3.198 RESID 83 (Y): HA 5.275 5.275 4.852 0.423 RESID 83 (Y): CA 53.383 53.383 56.890 -3.507 RESID 83 (Y): CB 38.026 38.026 43.332 -5.306 RESID 84 (G): N 111.686 111.686 107.326 4.360 RESID 84 (G): CA 41.219 41.219 42.844 -1.625 RESID 85 (G): N 111.232 111.232 107.468 3.764 RESID 85 (G): CA 42.272 42.272 43.348 -1.076 RESID 86 (V): N 115.256 115.256 119.451 -4.195 RESID 86 (V): HA 5.127 5.127 4.882 0.245 RESID 86 (V): CA 55.741 55.741 60.370 -4.629 RESID 86 (V): CB 33.129 33.129 35.275 -2.146 RESID 87 (I): N 125.124 125.124 129.625 -4.501 RESID 87 (I): HA 5.206 5.206 4.418 0.788 RESID 87 (I): CA 57.168 57.168 60.849 -3.681 RESID 87 (I): CB 36.590 36.590 37.845 -1.255 RESID 88 (I): N 128.056 128.056 128.729 -0.673 RESID 88 (I): HA 5.146 5.146 4.265 0.881 RESID 88 (I): CA 55.356 55.356 59.396 -4.040 RESID 88 (I): CB 39.847 39.847 38.638 1.209 RESID 89 (V): N 128.326 128.326 129.884 -1.558 RESID 89 (V): HA 4.387 4.387 3.983 0.404 RESID 89 (V): CA 59.839 59.839 63.566 -3.728 RESID 89 (V): CB 30.295 30.295 32.183 -1.888 RESID 90 (V): N 128.738 128.738 128.070 0.668 RESID 90 (V): HA 4.207 4.207 4.773 -0.566 RESID 90 (V): CA 59.722 59.722 60.603 -0.881 RESID 90 (V): CB 31.537 31.537 34.420 -2.883 RESID 91 (K): N 126.004 126.004 127.152 -1.148 RESID 91 (K): HA 4.629 4.629 4.663 -0.034 RESID 91 (K): CA 52.972 52.972 55.345 -2.373 RESID 91 (K): CB 30.789 30.789 31.990 -1.201 RESID 92 (Y): N 123.932 123.932 123.984 -0.052 RESID 92 (Y): HA 4.940 4.940 4.534 0.406 RESID 92 (Y): CA 53.905 53.905 59.104 -5.199 RESID 92 (Y): CB 39.331 39.331 39.509 -0.178 RESID 93 (E): N 122.195 122.195 119.858 2.337 RESID 93 (E): HA 3.834 3.834 4.130 -0.296 RESID 93 (E): CA 57.465 57.465 58.809 -1.343 RESID 93 (E): CB 28.695 28.695 30.085 -1.390 RESID 94 (E): N 110.219 110.219 114.981 -4.762 RESID 94 (E): HA 4.440 4.440 4.543 -0.103 RESID 94 (E): CA 52.555 52.555 56.267 -3.712 RESID 94 (E): CB 26.861 26.861 32.739 -5.878 RESID 95 (G): N 106.566 106.566 108.729 -2.163 RESID 95 (G): CA 42.542 42.542 44.489 -1.947 RESID 96 (N): N 116.707 116.707 119.318 -2.611 RESID 96 (N): HA 5.720 5.720 5.795 -0.075 RESID 96 (N): CA 49.003 49.003 52.998 -3.994 RESID 96 (N): CB 37.602 37.602 40.139 -2.538 RESID 97 (V): N 122.002 122.002 124.619 -2.617 RESID 97 (V): HA 4.117 4.117 4.125 -0.008 RESID 97 (V): CA 58.404 58.404 61.295 -2.891 RESID 97 (V): CB 33.456 33.456 32.568 0.888 RESID 98 (N): N 124.376 124.376 127.123 -2.747 RESID 98 (N): HA 5.135 5.135 4.803 0.332 RESID 98 (N): CA 48.630 48.630 52.513 -3.883 RESID 98 (N): CB 36.031 36.031 38.197 -2.166 RESID 99 (Y): N 123.932 123.932 125.707 -1.775 RESID 99 (Y): HA 4.640 4.640 4.546 0.094 RESID 99 (Y): CA 55.468 55.468 59.047 -3.579 RESID 99 (Y): CB 38.122 38.122 37.821 0.301 RESID 100 (S): N 115.327 115.327 121.472 -6.145 RESID 100 (S): HA 5.242 5.242 5.171 0.071 RESID 100 (S): CA 53.767 53.767 57.657 -3.890 RESID 100 (S): CB 60.649 60.649 62.751 -2.102 RESID 101 (L): N 130.521 130.521 127.235 3.286 RESID 101 (L): HA 4.978 4.978 4.542 0.436 RESID 101 (L): CA 51.756 51.756 53.550 -1.794 RESID 101 (L): CB 42.765 42.765 42.697 0.068 RESID 102 (A): N 121.373 121.373 126.381 -5.008 RESID 102 (A): HA 4.994 4.994 4.741 0.253 RESID 102 (A): CA 48.505 48.505 50.084 -1.579 RESID 102 (A): CB 19.355 19.355 22.279 -2.924 RESID 103 (Y): N 120.633 120.633 120.145 0.488 RESID 103 (Y): HA 5.311 5.311 5.541 -0.230 RESID 103 (Y): CA 55.519 55.519 55.020 0.499 RESID 103 (Y): CB 42.037 42.037 41.196 0.841 RESID 104 (D): N 118.129 118.129 119.590 -1.461 RESID 104 (D): HA 5.163 5.163 4.750 0.413 RESID 104 (D): CA 49.372 49.372 52.915 -3.543 RESID 104 (D): CB 39.054 39.054 41.535 -2.481 RESID 105 (E): N 115.031 115.031 116.873 -1.842 RESID 105 (E): HA 3.624 3.624 4.297 -0.673 RESID 105 (E): CA 55.976 55.976 58.194 -2.218 RESID 105 (E): CB 27.111 27.111 29.645 -2.534 RESID 106 (D): N 119.038 119.038 117.713 1.325 RESID 107 (M): N 111.995 111.995 112.676 -0.681 RESID 107 (M): HA 4.343 4.343 4.329 0.014 RESID 107 (M): CA 51.671 51.671 55.217 -3.546 RESID 107 (M): CB 21.629 21.629 35.055 -13.426 RESID 108 (N): N 117.079 117.079 120.539 -3.460 RESID 108 (N): HA 5.111 5.111 5.258 -0.147 RESID 108 (N): CA 49.519 49.519 52.811 -3.292 RESID 108 (N): CB 37.221 37.221 40.322 -3.101 RESID 109 (L): N 122.211 122.211 123.546 -1.335 RESID 109 (L): HA 4.020 4.020 4.144 -0.124 RESID 109 (L): CA 52.898 52.898 56.440 -3.542 RESID 109 (L): CB 40.774 40.774 41.618 -0.844 RESID 110 (V): N 109.806 109.806 123.976 -14.170 RESID 110 (V): HA 4.551 4.551 4.412 0.139 RESID 110 (V): CA 57.276 57.276 62.493 -5.217 RESID 110 (V): CB 30.242 30.242 33.828 -3.586 RESID 111 (S): N 113.487 113.487 115.740 -2.253 RESID 111 (S): HA 4.476 4.476 4.743 -0.267 RESID 111 (S): CA 55.637 55.637 58.213 -2.576 RESID 111 (S): CB 61.288 61.288 64.722 -3.434 RESID 112 (F): N 126.988 126.988 126.812 0.176 RESID 112 (F): HA 4.991 4.991 4.987 0.004 RESID 112 (F): CA 55.305 55.305 56.776 -1.472 RESID 112 (F): CB 40.128 40.128 42.348 -2.220 RESID 113 (T): N 120.333 120.333 121.229 -0.896 RESID 113 (T): HA 4.775 4.775 4.572 0.203 RESID 113 (T): CA 57.888 57.888 60.739 -2.851 RESID 113 (T): CB 69.193 69.193 71.519 -2.326 N HA C CA CB H RESID 3 (I): 0.135 -0.111 ----- -1.292 -2.458 ----- RESID 4 (L): -0.047 -0.075 ----- -2.607 -1.705 ----- RESID 5 (K): 2.426 0.100 ----- -3.488 -2.919 ----- RESID 6 (E): 0.146 -0.231 ----- -3.913 -1.297 ----- RESID 7 (L): -3.344 -0.266 ----- -2.783 -1.937 ----- RESID 8 (P): ----- -0.072 ----- -3.118 -3.189 ----- RESID 9 (E): 2.540 -0.009 ----- -2.617 -2.811 ----- RESID 10 (G): 1.080 ----- ----- -2.433 ----- ----- RESID 11 (F): -3.176 -0.075 ----- -2.407 -0.419 ----- RESID 12 (D): 0.081 -0.006 ----- -3.876 -0.984 ----- RESID 13 (K): 1.993 -0.212 ----- -2.454 -2.162 ----- RESID 14 (E): 0.630 0.005 ----- -4.027 -1.594 ----- RESID 15 (T): 3.193 -0.296 ----- -2.614 -2.727 ----- RESID 16 (V): -1.104 -0.228 ----- -2.793 -2.699 ----- RESID 17 (R): -0.978 -0.188 ----- -1.899 -2.728 ----- RESID 18 (K): -2.440 -0.197 ----- -2.174 -2.251 ----- RESID 19 (Q): 3.183 -0.274 ----- -3.574 -1.564 ----- RESID 20 (A): 0.625 0.100 ----- -2.545 -1.916 ----- RESID 21 (M): -1.472 -0.299 ----- -2.226 -1.694 ----- RESID 22 (E): 0.127 -0.337 ----- -1.649 -2.748 ----- RESID 23 (D): 1.668 0.136 ----- -1.967 -2.950 ----- RESID 24 (I): 3.690 0.576 ----- -2.086 -2.325 ----- RESID 25 (E): 1.169 -0.034 ----- -1.493 -3.743 ----- RESID 26 (I): 2.238 -0.189 ----- -2.082 -2.439 ----- RESID 27 (A): -2.495 ----- ----- ----- ----- ----- RESID 28 (Q): -0.959 ----- ----- ----- -2.275 ----- RESID 29 (S): 1.773 -0.261 ----- -0.886 -2.337 ----- RESID 30 (K): -6.299 0.279 ----- -1.015 -3.240 ----- RESID 31 (D): 2.804 0.533 ----- -4.241 -3.598 ----- RESID 32 (Y): 5.361 -0.982 ----- -1.827 -2.317 ----- RESID 33 (E): -4.461 -0.645 ----- -3.247 -2.810 ----- RESID 34 (S): 1.137 -0.253 ----- -1.702 -3.330 ----- RESID 35 (W): 1.222 ----- ----- -1.098 -4.155 ----- RESID 36 (K): -2.923 -0.754 ----- -4.285 -2.900 ----- RESID 37 (S): -3.022 -0.297 ----- -2.845 -2.004 ----- RESID 38 (R): 1.636 -0.066 ----- -4.472 -4.643 ----- RESID 39 (F): -0.588 -0.150 ----- -3.698 -3.028 ----- RESID 40 (T): 1.544 -0.359 ----- -1.573 -4.676 ----- RESID 41 (K): 3.854 -0.418 ----- -1.399 -2.801 ----- RESID 42 (D): -3.465 -0.287 ----- -2.295 -3.928 ----- RESID 43 (L): -1.468 0.337 ----- -4.973 -1.873 ----- RESID 44 (Q): 1.009 -0.585 ----- -1.250 -3.231 ----- RESID 45 (S): -0.963 -0.300 ----- -0.659 -3.636 ----- RESID 46 (S): -0.516 -0.022 ----- -2.489 -2.464 ----- RESID 47 (L): 1.792 0.165 ----- -2.895 -2.628 ----- RESID 48 (T): -1.126 0.146 ----- -3.494 -1.655 ----- RESID 49 (E): 1.463 -1.082 ----- -2.947 -3.682 ----- RESID 50 (E): -0.912 -0.117 ----- -1.556 -2.744 ----- RESID 51 (S): 2.300 -0.008 ----- -0.951 -3.100 ----- RESID 52 (Y): 9.333 ----- ----- ----- -2.068 ----- RESID 53 (D): -0.315 -0.608 ----- -0.327 -4.725 ----- RESID 54 (S): -1.808 -0.281 ----- -1.516 -3.602 ----- RESID 55 (Y): 4.827 -0.045 ----- -1.885 -3.159 ----- RESID 56 (L): -0.455 -0.221 ----- -2.417 -2.838 ----- RESID 57 (K): -0.392 -0.069 ----- -3.022 -1.976 ----- RESID 58 (I): 2.309 -0.201 ----- -2.741 -2.628 ----- RESID 59 (L): 0.821 -0.307 ----- -3.487 -2.594 ----- RESID 60 (E): 1.796 -0.193 ----- -2.659 -2.563 ----- RESID 61 (K): 2.542 -0.423 ----- -1.618 -2.776 ----- RESID 62 (Q): -3.161 -0.561 ----- -3.332 -4.846 ----- RESID 63 (G): -5.328 ----- ----- -2.719 ----- ----- RESID 64 (E): -2.829 -0.495 ----- -0.631 -3.568 ----- RESID 65 (F): -2.558 0.027 ----- -0.606 -2.119 ----- RESID 66 (K): 0.019 0.187 ----- -2.501 -3.589 ----- RESID 67 (E): -5.556 -0.123 ----- -2.215 -3.141 ----- RESID 68 (F): -1.354 ----- ----- ----- -3.234 ----- RESID 69 (G): 3.102 ----- ----- -3.019 ----- ----- RESID 70 (K): 1.864 -0.253 ----- -1.893 -1.473 ----- RESID 71 (C): -7.194 0.066 ----- -1.754 1.826 ----- RESID 72 (T): -0.949 -0.063 ----- -3.900 -1.608 ----- RESID 73 (Y): -0.515 0.176 ----- -2.437 -2.693 ----- RESID 74 (L): -1.230 -0.269 ----- -2.163 -4.148 ----- RESID 75 (G): -0.897 ----- ----- -2.142 ----- ----- RESID 76 (Q): 1.274 -0.218 ----- -2.270 -2.744 ----- RESID 77 (I): 0.909 -0.129 ----- -2.945 -2.767 ----- RESID 78 (K): 0.677 0.404 ----- -5.308 -0.354 ----- RESID 79 (D): 11.690 -0.449 ----- -2.579 -4.996 ----- RESID 80 (N): -5.825 -0.534 ----- -1.229 -4.253 ----- RESID 81 (K): -0.274 0.047 ----- -2.449 -1.236 ----- RESID 82 (K): -5.287 -0.376 ----- -2.852 -1.853 ----- RESID 83 (Y): -3.198 0.423 ----- -3.507 -5.306 ----- RESID 84 (G): 4.360 ----- ----- -1.625 ----- ----- RESID 85 (G): 3.764 ----- ----- -1.076 ----- ----- RESID 86 (V): -4.195 0.245 ----- -4.629 -2.146 ----- RESID 87 (I): -4.501 0.788 ----- -3.681 -1.255 ----- RESID 88 (I): -0.673 0.881 ----- -4.040 1.209 ----- RESID 89 (V): -1.558 0.404 ----- -3.728 -1.888 ----- RESID 90 (V): 0.668 -0.566 ----- -0.881 -2.883 ----- RESID 91 (K): -1.148 -0.034 ----- -2.373 -1.201 ----- RESID 92 (Y): -0.052 0.406 ----- -5.199 -0.178 ----- RESID 93 (E): 2.337 -0.296 ----- -1.343 -1.390 ----- RESID 94 (E): -4.762 -0.103 ----- -3.712 -5.878 ----- RESID 95 (G): -2.163 ----- ----- -1.947 ----- ----- RESID 96 (N): -2.611 -0.075 ----- -3.994 -2.538 ----- RESID 97 (V): -2.617 -0.008 ----- -2.891 0.888 ----- RESID 98 (N): -2.747 0.332 ----- -3.883 -2.166 ----- RESID 99 (Y): -1.775 0.094 ----- -3.579 0.301 ----- RESID 100 (S): -6.145 0.071 ----- -3.890 -2.102 ----- RESID 101 (L): 3.286 0.436 ----- -1.794 0.068 ----- RESID 102 (A): -5.008 0.253 ----- -1.579 -2.924 ----- RESID 103 (Y): 0.488 -0.230 ----- 0.499 0.841 ----- RESID 104 (D): -1.461 0.413 ----- -3.543 -2.481 ----- RESID 105 (E): -1.842 -0.673 ----- -2.218 -2.534 ----- RESID 106 (D): 1.325 ----- ----- ----- ----- ----- RESID 107 (M): -0.681 0.014 ----- -3.546 -13.426 ----- RESID 108 (N): -3.460 -0.147 ----- -3.292 -3.101 ----- RESID 109 (L): -1.335 -0.124 ----- -3.542 -0.844 ----- RESID 110 (V): -14.170 0.139 ----- -5.217 -3.586 ----- RESID 111 (S): -2.253 -0.267 ----- -2.576 -3.434 ----- RESID 112 (F): 0.176 0.004 ----- -1.472 -2.220 ----- RESID 113 (T): -0.896 0.203 ----- -2.851 -2.326 ----- DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 110 Average Difference: 0.441 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 106 Average Difference: 0.077 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.817 ppm Count: 107 Average Difference: 2.580 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 3.080 ppm Count: 103 Average Difference: 2.567 +/- 1.710 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.552 -0.106 RESID 2 (E): CA 53.359 53.359 54.796 -1.437 RESID 2 (E): CB 29.108 29.108 31.750 -2.642 RESID 3 (I): N 123.144 123.144 121.650 1.494 RESID 3 (I): HA 4.358 4.358 4.413 -0.055 RESID 3 (I): CA 57.727 57.727 59.317 -1.590 RESID 3 (I): CB 35.665 35.665 36.389 -0.724 RESID 4 (L): N 127.461 127.461 128.341 -0.880 RESID 4 (L): HA 4.554 4.554 4.401 0.153 RESID 4 (L): CA 51.011 51.011 55.435 -4.424 RESID 4 (L): CB 41.209 41.209 42.734 -1.526 RESID 5 (K): N 121.611 121.611 115.998 5.613 RESID 5 (K): HA 4.436 4.436 4.411 0.025 RESID 5 (K): CA 53.150 53.150 56.032 -2.882 RESID 5 (K): CB 29.359 29.359 32.057 -2.698 RESID 6 (E): N 115.825 115.825 115.724 0.101 RESID 6 (E): HA 4.269 4.269 4.637 -0.368 RESID 6 (E): CA 51.331 51.331 54.796 -3.465 RESID 6 (E): CB 29.583 29.583 32.008 -2.425 RESID 7 (L): N 118.967 118.967 122.390 -3.423 RESID 7 (L): HA 4.311 4.311 4.728 -0.417 RESID 7 (L): CA 50.182 50.182 53.085 -2.903 RESID 7 (L): CB 39.422 39.422 41.597 -2.175 RESID 8 (P): HA 4.432 4.432 4.674 -0.242 RESID 8 (P): CA 59.119 59.119 62.046 -2.927 RESID 8 (P): CB 29.306 29.306 32.565 -3.259 RESID 9 (E): N 121.059 121.059 119.621 1.438 RESID 9 (E): HA 4.033 4.033 3.981 0.052 RESID 9 (E): CA 55.281 55.281 57.804 -2.523 RESID 9 (E): CB 26.864 26.864 29.340 -2.475 RESID 10 (G): N 112.279 112.279 111.064 1.215 RESID 10 (G): CA 42.029 42.029 44.587 -2.558 RESID 11 (F): N 117.612 117.612 119.342 -1.730 RESID 11 (F): HA 4.660 4.660 4.766 -0.106 RESID 11 (F): CA 54.280 54.280 56.328 -2.047 RESID 11 (F): CB 39.721 39.721 40.507 -0.786 RESID 12 (D): N 121.568 121.568 119.943 1.625 RESID 12 (D): HA 4.875 4.875 4.736 0.139 RESID 12 (D): CA 49.676 49.676 53.001 -3.325 RESID 12 (D): CB 42.307 42.307 43.239 -0.931 RESID 13 (K): N 125.770 125.770 124.670 1.100 RESID 13 (K): HA 3.294 3.294 3.274 0.020 RESID 13 (K): CA 58.046 58.046 59.930 -1.884 RESID 13 (K): CB 30.216 30.216 32.222 -2.006 RESID 14 (E): N 118.590 118.590 118.382 0.208 RESID 14 (E): HA 4.090 4.090 4.306 -0.216 RESID 14 (E): CA 56.364 56.364 58.867 -2.502 RESID 14 (E): CB 26.479 26.479 29.604 -3.125 RESID 15 (T): N 118.372 118.372 118.424 -0.052 RESID 15 (T): HA 3.737 3.737 4.047 -0.310 RESID 15 (T): CA 63.974 63.974 67.044 -3.070 RESID 15 (T): CB 65.565 65.565 68.846 -3.281 RESID 16 (V): N 121.083 121.083 121.433 -0.350 RESID 16 (V): HA 3.329 3.329 4.092 -0.763 RESID 16 (V): CA 64.214 64.214 65.772 -1.558 RESID 16 (V): CB 29.011 29.011 31.355 -2.344 RESID 17 (R): N 119.409 119.409 120.537 -1.128 RESID 17 (R): HA 3.737 3.737 3.942 -0.205 RESID 17 (R): CA 58.049 58.049 60.063 -2.014 RESID 17 (R): CB 27.401 27.401 30.231 -2.830 RESID 18 (K): N 116.168 116.168 119.050 -2.882 RESID 18 (K): HA 3.800 3.800 4.036 -0.236 RESID 18 (K): CA 57.031 57.031 59.225 -2.194 RESID 18 (K): CB 29.801 29.801 32.070 -2.269 RESID 19 (Q): N 120.008 120.008 118.598 1.410 RESID 19 (Q): HA 3.767 3.767 4.305 -0.538 RESID 19 (Q): CA 54.492 54.492 58.651 -4.159 RESID 19 (Q): CB 26.490 26.490 28.613 -2.123 RESID 20 (A): N 122.405 122.405 120.810 1.595 RESID 20 (A): HA 4.404 4.404 4.304 0.100 RESID 20 (A): CA 52.036 52.036 54.780 -2.744 RESID 20 (A): CB 16.407 16.407 18.218 -1.812 RESID 21 (M): N 115.042 115.042 117.943 -2.901 RESID 21 (M): HA 3.354 3.354 3.532 -0.178 RESID 21 (M): CA 56.861 56.861 58.948 -2.087 RESID 21 (M): CB 30.538 30.538 32.213 -1.675 RESID 22 (E): N 118.882 118.882 119.926 -1.044 RESID 22 (E): HA 3.923 3.923 4.068 -0.145 RESID 22 (E): CA 56.675 56.675 59.183 -2.508 RESID 22 (E): CB 26.613 26.613 29.422 -2.809 RESID 23 (D): N 122.549 122.549 119.344 3.205 RESID 23 (D): HA 4.658 4.658 4.486 0.172 RESID 23 (D): CA 55.053 55.053 57.396 -2.343 RESID 23 (D): CB 37.479 37.479 40.816 -3.337 RESID 24 (I): N 123.580 123.580 118.948 4.632 RESID 24 (I): HA 3.678 3.678 3.482 0.196 RESID 24 (I): CA 63.201 63.201 65.461 -2.260 RESID 24 (I): CB 35.138 35.138 37.807 -2.669 RESID 25 (E): N 120.591 120.591 119.826 0.765 RESID 25 (E): HA 3.885 3.885 3.979 -0.094 RESID 25 (E): CA 57.824 57.824 59.527 -1.703 RESID 25 (E): CB 25.883 25.883 29.667 -3.784 RESID 26 (I): N 121.350 121.350 119.365 1.985 RESID 26 (I): HA 3.718 3.718 3.881 -0.163 RESID 26 (I): CA 62.881 62.881 64.810 -1.929 RESID 26 (I): CB 35.324 35.324 37.703 -2.379 RESID 27 (A): N 120.204 120.204 123.262 -3.058 RESID 28 (Q): N 114.627 114.627 118.489 -3.862 RESID 28 (Q): CB 26.380 26.380 28.633 -2.253 RESID 29 (S): N 115.031 115.031 113.361 1.670 RESID 29 (S): HA 4.260 4.260 4.241 0.019 RESID 29 (S): CA 57.768 57.768 59.350 -1.582 RESID 29 (S): CB 61.367 61.367 63.220 -1.853 RESID 30 (K): N 112.834 112.834 118.116 -5.282 RESID 30 (K): HA 4.228 4.228 3.887 0.341 RESID 30 (K): CA 56.103 56.103 57.158 -1.055 RESID 30 (K): CB 26.478 26.478 29.497 -3.019 RESID 31 (D): N 121.067 121.067 119.110 1.957 RESID 31 (D): HA 4.877 4.877 4.304 0.573 RESID 31 (D): CA 49.742 49.742 53.944 -4.202 RESID 31 (D): CB 38.652 38.652 42.926 -4.274 RESID 32 (Y): N 126.671 126.671 119.923 6.748 RESID 32 (Y): HA 3.311 3.311 4.670 -1.359 RESID 32 (Y): CA 57.951 57.951 60.367 -2.416 RESID 32 (Y): CB 36.158 36.158 39.137 -2.979 RESID 33 (E): N 115.884 115.884 120.277 -4.393 RESID 33 (E): HA 3.442 3.442 4.104 -0.662 RESID 33 (E): CA 56.757 56.757 59.471 -2.714 RESID 33 (E): CB 26.095 26.095 28.715 -2.620 RESID 34 (S): N 116.060 116.060 114.446 1.614 RESID 34 (S): HA 4.026 4.026 4.330 -0.304 RESID 34 (S): CA 58.953 58.953 60.384 -1.431 RESID 34 (S): CB 59.683 59.683 63.030 -3.347 RESID 35 (W): N 123.977 123.977 124.247 -0.270 RESID 35 (W): CA 57.894 57.894 59.361 -1.467 RESID 35 (W): CB 25.531 25.531 30.378 -4.847 RESID 36 (K): N 117.633 117.633 120.760 -3.127 RESID 36 (K): HA 3.128 3.128 3.768 -0.640 RESID 36 (K): CA 55.998 55.998 59.626 -3.628 RESID 36 (K): CB 29.304 29.304 32.031 -2.727 RESID 37 (S): N 109.835 109.835 114.355 -4.520 RESID 37 (S): HA 3.989 3.989 4.166 -0.177 RESID 37 (S): CA 57.765 57.765 61.020 -3.255 RESID 37 (S): CB 60.606 60.606 62.886 -2.280 RESID 38 (R): N 119.946 119.946 119.275 0.671 RESID 38 (R): HA 4.144 4.144 4.132 0.012 RESID 38 (R): CA 51.208 51.208 57.022 -5.814 RESID 38 (R): CB 25.717 25.717 30.442 -4.725 RESID 39 (F): N 117.529 117.529 116.929 0.600 RESID 39 (F): HA 4.855 4.855 4.879 -0.024 RESID 39 (F): CA 54.234 54.234 58.459 -4.225 RESID 39 (F): CB 37.547 37.547 39.809 -2.262 RESID 40 (T): N 113.296 113.296 114.294 -0.998 RESID 40 (T): HA 3.991 3.991 4.256 -0.265 RESID 40 (T): CA 59.704 59.704 62.193 -2.489 RESID 40 (T): CB 66.175 66.175 70.125 -3.950 RESID 41 (K): N 124.924 124.924 122.092 2.832 RESID 41 (K): HA 3.713 3.713 4.006 -0.293 RESID 41 (K): CA 57.650 57.650 60.233 -2.583 RESID 41 (K): CB 29.363 29.363 32.062 -2.699 RESID 42 (D): N 116.255 116.255 119.758 -3.503 RESID 42 (D): HA 4.343 4.343 4.504 -0.161 RESID 42 (D): CA 53.841 53.841 56.746 -2.905 RESID 42 (D): CB 37.703 37.703 40.761 -3.058 RESID 43 (L): N 119.134 119.134 120.694 -1.560 RESID 43 (L): HA 4.320 4.320 3.889 0.431 RESID 43 (L): CA 52.423 52.423 57.367 -4.944 RESID 43 (L): CB 40.023 40.023 41.860 -1.837 RESID 44 (Q): N 119.455 119.455 116.647 2.808 RESID 44 (Q): HA 3.466 3.466 3.944 -0.478 RESID 44 (Q): CA 57.437 57.437 58.430 -0.993 RESID 44 (Q): CB 25.394 25.394 28.826 -3.432 RESID 45 (S): N 110.605 110.605 111.803 -1.198 RESID 45 (S): HA 4.211 4.211 4.532 -0.321 RESID 45 (S): CA 57.621 57.621 58.709 -1.088 RESID 45 (S): CB 60.094 60.094 63.879 -3.784 RESID 46 (S): N 115.075 115.075 116.148 -1.073 RESID 46 (S): HA 4.473 4.473 4.558 -0.085 RESID 46 (S): CA 55.739 55.739 58.156 -2.417 RESID 46 (S): CB 61.628 61.628 64.418 -2.791 RESID 47 (L): N 124.984 124.984 122.765 2.219 RESID 47 (L): HA 4.334 4.334 4.157 0.177 RESID 47 (L): CA 52.040 52.040 55.149 -3.109 RESID 47 (L): CB 39.810 39.810 42.400 -2.590 RESID 48 (T): N 111.152 111.152 112.250 -1.098 RESID 48 (T): HA 4.665 4.665 4.662 0.003 RESID 48 (T): CA 56.718 56.718 59.954 -3.236 RESID 48 (T): CB 69.103 69.103 71.076 -1.973 RESID 49 (E): N 124.552 124.552 123.509 1.043 RESID 49 (E): HA 3.194 3.194 4.235 -1.041 RESID 49 (E): CA 56.770 56.770 59.701 -2.931 RESID 49 (E): CB 26.148 26.148 29.328 -3.180 RESID 50 (E): N 118.615 118.615 119.540 -0.925 RESID 50 (E): HA 4.000 4.000 3.998 0.002 RESID 50 (E): CA 57.357 57.357 59.054 -1.697 RESID 50 (E): CB 26.511 26.511 29.234 -2.723 RESID 51 (S): N 116.380 116.380 114.473 1.907 RESID 51 (S): HA 4.256 4.256 4.411 -0.155 RESID 51 (S): CA 58.825 58.825 60.685 -1.860 RESID 51 (S): CB 59.884 59.884 63.250 -3.366 RESID 52 (Y): N 125.611 125.611 114.916 10.695 RESID 52 (Y): CB 36.647 36.647 39.366 -2.719 RESID 53 (D): N 119.653 119.653 121.238 -1.585 RESID 53 (D): HA 4.115 4.115 4.483 -0.368 RESID 53 (D): CA 54.553 54.553 55.218 -0.665 RESID 53 (D): CB 37.477 37.477 41.992 -4.515 RESID 54 (S): N 114.883 114.883 116.677 -1.794 RESID 54 (S): HA 3.946 3.946 4.195 -0.249 RESID 54 (S): CA 59.741 59.741 60.946 -1.205 RESID 54 (S): CB 59.750 59.750 63.370 -3.620 RESID 55 (Y): N 123.933 123.933 122.326 1.607 RESID 55 (Y): HA 4.361 4.361 4.240 0.121 RESID 55 (Y): CA 57.213 57.213 61.227 -4.014 RESID 55 (Y): CB 34.024 34.024 38.292 -4.268 RESID 56 (L): N 119.758 119.758 118.552 1.206 RESID 56 (L): HA 3.252 3.252 3.560 -0.308 RESID 56 (L): CA 54.681 54.681 57.136 -2.455 RESID 56 (L): CB 38.151 38.151 41.258 -3.107 RESID 57 (K): N 118.487 118.487 119.527 -1.040 RESID 57 (K): HA 3.852 3.852 3.943 -0.091 RESID 57 (K): CA 56.090 56.090 59.104 -3.014 RESID 57 (K): CB 29.683 29.683 31.985 -2.302 RESID 58 (I): N 120.887 120.887 118.848 2.039 RESID 58 (I): HA 3.591 3.591 3.711 -0.120 RESID 58 (I): CA 61.366 61.366 64.559 -3.193 RESID 58 (I): CB 35.144 35.144 37.941 -2.797 RESID 59 (L): N 122.273 122.273 120.786 1.487 RESID 59 (L): HA 3.437 3.437 3.651 -0.214 RESID 59 (L): CA 54.847 54.847 57.933 -3.086 RESID 59 (L): CB 39.071 39.071 41.394 -2.323 RESID 60 (E): N 118.591 118.591 116.544 2.047 RESID 60 (E): HA 3.810 3.810 3.968 -0.158 RESID 60 (E): CA 56.156 56.156 58.800 -2.644 RESID 60 (E): CB 26.820 26.820 29.799 -2.979 RESID 61 (K): N 115.698 115.698 114.571 1.127 RESID 61 (K): HA 4.029 4.029 4.366 -0.337 RESID 61 (K): CA 54.164 54.164 56.412 -2.248 RESID 61 (K): CB 29.581 29.581 32.203 -2.622 RESID 62 (Q): N 114.863 114.863 118.642 -3.779 RESID 62 (Q): HA 3.851 3.851 4.291 -0.440 RESID 62 (Q): CA 52.258 52.258 55.210 -2.952 RESID 62 (Q): CB 25.186 25.186 29.051 -3.865 RESID 63 (G): N 101.724 101.724 107.187 -5.463 RESID 63 (G): CA 41.815 41.815 44.773 -2.958 RESID 64 (E): N 118.731 118.731 121.446 -2.715 RESID 64 (E): HA 4.137 4.137 4.809 -0.672 RESID 64 (E): CA 54.598 54.598 53.973 0.625 RESID 64 (E): CB 28.312 28.312 32.413 -4.101 RESID 65 (F): N 123.366 123.366 125.324 -1.958 RESID 65 (F): HA 3.825 3.825 3.719 0.106 RESID 65 (F): CA 57.419 57.419 57.231 0.188 RESID 65 (F): CB 36.666 36.666 38.733 -2.067 RESID 66 (K): N 125.336 125.336 126.619 -1.283 RESID 66 (K): HA 4.168 4.168 4.037 0.131 RESID 66 (K): CA 53.226 53.226 55.926 -2.700 RESID 66 (K): CB 30.293 30.293 33.945 -3.652 RESID 67 (E): N 112.076 112.076 117.449 -5.373 RESID 67 (E): HA 4.069 4.069 4.061 0.008 RESID 67 (E): CA 52.907 52.907 56.134 -3.227 RESID 67 (E): CB 29.378 29.378 31.634 -2.256 RESID 68 (F): N 118.706 118.706 120.277 -1.571 RESID 68 (F): CB 38.408 38.408 40.388 -1.980 RESID 69 (G): N 112.889 112.889 108.800 4.089 RESID 69 (G): CA 41.353 41.353 44.440 -3.087 RESID 70 (K): N 122.409 122.409 120.182 2.227 RESID 70 (K): HA 4.085 4.085 4.573 -0.488 RESID 70 (K): CA 54.418 54.418 56.474 -2.056 RESID 70 (K): CB 31.197 31.197 33.765 -2.568 RESID 71 (C): N 118.509 118.509 121.104 -2.595 RESID 71 (C): HA 5.332 5.332 5.365 -0.033 RESID 71 (C): CA 54.655 54.655 56.221 -1.567 RESID 71 (C): CB 28.223 28.223 28.198 0.025 RESID 72 (T): N 120.129 120.129 121.039 -0.910 RESID 72 (T): HA 4.272 4.272 4.280 -0.008 RESID 72 (T): CA 58.652 58.652 62.093 -3.441 RESID 72 (T): CB 68.199 68.199 69.835 -1.637 RESID 73 (Y): N 122.772 122.772 122.987 -0.215 RESID 73 (Y): HA 5.034 5.034 5.220 -0.186 RESID 73 (Y): CA 55.497 55.497 56.814 -1.317 RESID 73 (Y): CB 38.271 38.271 41.073 -2.802 RESID 74 (L): N 117.980 117.980 118.016 -0.036 RESID 74 (L): HA 4.466 4.466 5.233 -0.767 RESID 74 (L): CA 51.805 51.805 53.080 -1.274 RESID 74 (L): CB 42.030 42.030 45.858 -3.828 RESID 75 (G): N 105.257 105.257 105.431 -0.174 RESID 75 (G): CA 42.799 42.799 44.296 -1.497 RESID 76 (Q): N 119.071 119.071 115.072 3.999 RESID 76 (Q): HA 4.938 4.938 4.914 0.024 RESID 76 (Q): CA 52.495 52.495 54.880 -2.385 RESID 76 (Q): CB 30.498 30.498 32.442 -1.944 RESID 77 (I): N 123.550 123.550 121.917 1.633 RESID 77 (I): HA 4.992 4.992 5.138 -0.146 RESID 77 (I): CA 57.239 57.239 60.361 -3.122 RESID 77 (I): CB 36.664 36.664 40.305 -3.641 RESID 78 (K): N 127.532 127.532 127.761 -0.229 RESID 78 (K): HA 4.585 4.585 4.533 0.052 RESID 78 (K): CA 52.768 52.768 55.553 -2.785 RESID 78 (K): CB 32.536 32.536 33.459 -0.923 RESID 79 (D): N 128.019 128.019 126.852 1.167 RESID 79 (D): HA 4.168 4.168 4.287 -0.119 RESID 79 (D): CA 53.258 53.258 57.045 -3.787 RESID 79 (D): CB 36.826 36.826 39.849 -3.023 RESID 80 (N): N 110.608 110.608 117.565 -6.957 RESID 80 (N): HA 4.168 4.168 4.792 -0.624 RESID 80 (N): CA 51.912 51.912 53.331 -1.419 RESID 80 (N): CB 35.506 35.506 41.190 -5.684 RESID 81 (K): N 121.116 121.116 122.081 -0.965 RESID 81 (K): HA 4.482 4.482 4.434 0.048 RESID 81 (K): CA 52.353 52.353 55.399 -3.046 RESID 81 (K): CB 32.119 32.119 34.649 -2.530 RESID 82 (K): N 119.259 119.259 121.873 -2.614 RESID 82 (K): HA 4.765 4.765 5.214 -0.449 RESID 82 (K): CA 52.722 52.722 55.497 -2.775 RESID 82 (K): CB 32.934 32.934 35.368 -2.434 RESID 83 (Y): N 118.176 118.176 120.789 -2.613 RESID 83 (Y): HA 5.275 5.275 4.992 0.283 RESID 83 (Y): CA 53.383 53.383 56.689 -3.306 RESID 83 (Y): CB 38.026 38.026 43.216 -5.190 RESID 84 (G): N 111.686 111.686 107.877 3.809 RESID 84 (G): CA 41.219 41.219 42.920 -1.701 RESID 85 (G): N 111.232 111.232 109.912 1.320 RESID 85 (G): CA 42.272 42.272 43.178 -0.906 RESID 86 (V): N 115.256 115.256 122.286 -7.030 RESID 86 (V): HA 5.127 5.127 5.118 0.009 RESID 86 (V): CA 55.741 55.741 59.810 -4.069 RESID 86 (V): CB 33.129 33.129 35.748 -2.619 RESID 87 (I): N 125.124 125.124 130.370 -5.246 RESID 87 (I): HA 5.206 5.206 4.403 0.803 RESID 87 (I): CA 57.168 57.168 60.725 -3.557 RESID 87 (I): CB 36.590 36.590 37.413 -0.823 RESID 88 (I): N 128.056 128.056 128.839 -0.783 RESID 88 (I): HA 5.146 5.146 4.526 0.620 RESID 88 (I): CA 55.356 55.356 59.752 -4.396 RESID 88 (I): CB 39.847 39.847 39.373 0.473 RESID 89 (V): N 128.326 128.326 130.191 -1.865 RESID 89 (V): HA 4.387 4.387 4.466 -0.079 RESID 89 (V): CA 59.839 59.839 62.778 -2.939 RESID 89 (V): CB 30.295 30.295 32.371 -2.076 RESID 90 (V): N 128.738 128.738 126.104 2.634 RESID 90 (V): HA 4.207 4.207 4.804 -0.597 RESID 90 (V): CA 59.722 59.722 61.006 -1.284 RESID 90 (V): CB 31.537 31.537 35.841 -4.304 RESID 91 (K): N 126.004 126.004 129.529 -3.525 RESID 91 (K): HA 4.629 4.629 4.681 -0.052 RESID 91 (K): CA 52.972 52.972 55.717 -2.745 RESID 91 (K): CB 30.789 30.789 32.006 -1.217 RESID 92 (Y): N 123.932 123.932 125.115 -1.183 RESID 92 (Y): HA 4.940 4.940 4.737 0.203 RESID 92 (Y): CA 53.905 53.905 57.942 -4.037 RESID 92 (Y): CB 39.331 39.331 39.577 -0.246 RESID 93 (E): N 122.195 122.195 119.053 3.142 RESID 93 (E): HA 3.834 3.834 4.162 -0.328 RESID 93 (E): CA 57.465 57.465 59.054 -1.589 RESID 93 (E): CB 28.695 28.695 29.997 -1.302 RESID 94 (E): N 110.219 110.219 115.002 -4.783 RESID 94 (E): HA 4.440 4.440 4.567 -0.127 RESID 94 (E): CA 52.555 52.555 56.123 -3.567 RESID 94 (E): CB 26.861 26.861 32.175 -5.314 RESID 95 (G): N 106.566 106.566 108.876 -2.310 RESID 95 (G): CA 42.542 42.542 44.524 -1.982 RESID 96 (N): N 116.707 116.707 120.391 -3.684 RESID 96 (N): HA 5.720 5.720 5.968 -0.248 RESID 96 (N): CA 49.003 49.003 52.531 -3.528 RESID 96 (N): CB 37.602 37.602 40.532 -2.930 RESID 97 (V): N 122.002 122.002 123.562 -1.560 RESID 97 (V): HA 4.117 4.117 4.137 -0.020 RESID 97 (V): CA 58.404 58.404 60.615 -2.212 RESID 97 (V): CB 33.456 33.456 31.274 2.182 RESID 98 (N): N 124.376 124.376 127.198 -2.822 RESID 98 (N): HA 5.135 5.135 4.869 0.266 RESID 98 (N): CA 48.630 48.630 52.500 -3.870 RESID 98 (N): CB 36.031 36.031 38.230 -2.200 RESID 99 (Y): N 123.932 123.932 125.170 -1.238 RESID 99 (Y): HA 4.640 4.640 4.670 -0.030 RESID 99 (Y): CA 55.468 55.468 58.182 -2.714 RESID 99 (Y): CB 38.122 38.122 37.513 0.609 RESID 100 (S): N 115.327 115.327 119.756 -4.429 RESID 100 (S): HA 5.242 5.242 4.678 0.564 RESID 100 (S): CA 53.767 53.767 57.672 -3.905 RESID 100 (S): CB 60.649 60.649 62.079 -1.430 RESID 101 (L): N 130.521 130.521 127.645 2.876 RESID 101 (L): HA 4.978 4.978 4.898 0.080 RESID 101 (L): CA 51.756 51.756 54.009 -2.253 RESID 101 (L): CB 42.765 42.765 42.549 0.216 RESID 102 (A): N 121.373 121.373 126.541 -5.168 RESID 102 (A): HA 4.994 4.994 5.140 -0.146 RESID 102 (A): CA 48.505 48.505 50.263 -1.758 RESID 102 (A): CB 19.355 19.355 22.773 -3.418 RESID 103 (Y): N 120.633 120.633 119.257 1.376 RESID 103 (Y): HA 5.311 5.311 5.571 -0.260 RESID 103 (Y): CA 55.519 55.519 54.775 0.744 RESID 103 (Y): CB 42.037 42.037 40.492 1.545 RESID 104 (D): N 118.129 118.129 120.034 -1.905 RESID 104 (D): HA 5.163 5.163 4.798 0.365 RESID 104 (D): CA 49.372 49.372 52.856 -3.484 RESID 104 (D): CB 39.054 39.054 43.678 -4.625 RESID 105 (E): N 115.031 115.031 118.860 -3.829 RESID 105 (E): HA 3.624 3.624 4.278 -0.654 RESID 105 (E): CA 55.976 55.976 58.129 -2.153 RESID 105 (E): CB 27.111 27.111 29.814 -2.703 RESID 106 (D): N 119.038 119.038 118.255 0.783 RESID 107 (M): N 111.995 111.995 115.829 -3.834 RESID 107 (M): HA 4.343 4.343 3.894 0.449 RESID 107 (M): CA 51.671 51.671 56.177 -4.506 RESID 107 (M): CB 21.629 21.629 31.438 -9.809 RESID 108 (N): N 117.079 117.079 115.960 1.119 RESID 108 (N): HA 5.111 5.111 5.021 0.090 RESID 108 (N): CA 49.519 49.519 52.093 -2.574 RESID 108 (N): CB 37.221 37.221 39.118 -1.897 RESID 109 (L): N 122.211 122.211 122.944 -0.733 RESID 109 (L): HA 4.020 4.020 4.133 -0.113 RESID 109 (L): CA 52.898 52.898 56.414 -3.516 RESID 109 (L): CB 40.774 40.774 41.554 -0.781 RESID 110 (V): N 109.806 109.806 125.746 -15.940 RESID 110 (V): HA 4.551 4.551 4.341 0.210 RESID 110 (V): CA 57.276 57.276 62.773 -5.497 RESID 110 (V): CB 30.242 30.242 34.430 -4.188 RESID 111 (S): N 113.487 113.487 115.788 -2.301 RESID 111 (S): HA 4.476 4.476 4.772 -0.296 RESID 111 (S): CA 55.637 55.637 58.256 -2.619 RESID 111 (S): CB 61.288 61.288 65.395 -4.107 RESID 112 (F): N 126.988 126.988 126.894 0.094 RESID 112 (F): HA 4.991 4.991 5.188 -0.197 RESID 112 (F): CA 55.305 55.305 56.679 -1.374 RESID 112 (F): CB 40.128 40.128 42.123 -1.995 RESID 113 (T): N 120.333 120.333 123.046 -2.713 RESID 113 (T): HA 4.775 4.775 4.415 0.360 RESID 113 (T): CA 57.888 57.888 60.935 -3.047 RESID 113 (T): CB 69.193 69.193 72.003 -2.810 N HA C CA CB H RESID 3 (I): 1.494 -0.055 ----- -1.590 -0.724 ----- RESID 4 (L): -0.880 0.153 ----- -4.424 -1.526 ----- RESID 5 (K): 5.613 0.025 ----- -2.882 -2.698 ----- RESID 6 (E): 0.101 -0.368 ----- -3.465 -2.425 ----- RESID 7 (L): -3.423 -0.417 ----- -2.903 -2.175 ----- RESID 8 (P): ----- -0.242 ----- -2.927 -3.259 ----- RESID 9 (E): 1.438 0.052 ----- -2.523 -2.475 ----- RESID 10 (G): 1.215 ----- ----- -2.558 ----- ----- RESID 11 (F): -1.730 -0.106 ----- -2.047 -0.786 ----- RESID 12 (D): 1.625 0.139 ----- -3.325 -0.931 ----- RESID 13 (K): 1.100 0.020 ----- -1.884 -2.006 ----- RESID 14 (E): 0.208 -0.216 ----- -2.502 -3.125 ----- RESID 15 (T): -0.052 -0.310 ----- -3.070 -3.281 ----- RESID 16 (V): -0.350 -0.763 ----- -1.558 -2.344 ----- RESID 17 (R): -1.128 -0.205 ----- -2.014 -2.830 ----- RESID 18 (K): -2.882 -0.236 ----- -2.194 -2.269 ----- RESID 19 (Q): 1.410 -0.538 ----- -4.159 -2.123 ----- RESID 20 (A): 1.595 0.100 ----- -2.744 -1.812 ----- RESID 21 (M): -2.901 -0.178 ----- -2.087 -1.675 ----- RESID 22 (E): -1.044 -0.145 ----- -2.508 -2.809 ----- RESID 23 (D): 3.205 0.172 ----- -2.343 -3.337 ----- RESID 24 (I): 4.632 0.196 ----- -2.260 -2.669 ----- RESID 25 (E): 0.765 -0.094 ----- -1.703 -3.784 ----- RESID 26 (I): 1.985 -0.163 ----- -1.929 -2.379 ----- RESID 27 (A): -3.058 ----- ----- ----- ----- ----- RESID 28 (Q): -3.862 ----- ----- ----- -2.253 ----- RESID 29 (S): 1.670 0.019 ----- -1.582 -1.853 ----- RESID 30 (K): -5.282 0.341 ----- -1.055 -3.019 ----- RESID 31 (D): 1.957 0.573 ----- -4.202 -4.274 ----- RESID 32 (Y): 6.748 -1.359 ----- -2.416 -2.979 ----- RESID 33 (E): -4.393 -0.662 ----- -2.714 -2.620 ----- RESID 34 (S): 1.614 -0.304 ----- -1.431 -3.347 ----- RESID 35 (W): -0.270 ----- ----- -1.467 -4.847 ----- RESID 36 (K): -3.127 -0.640 ----- -3.628 -2.727 ----- RESID 37 (S): -4.520 -0.177 ----- -3.255 -2.280 ----- RESID 38 (R): 0.671 0.012 ----- -5.814 -4.725 ----- RESID 39 (F): 0.600 -0.024 ----- -4.225 -2.262 ----- RESID 40 (T): -0.998 -0.265 ----- -2.489 -3.950 ----- RESID 41 (K): 2.832 -0.293 ----- -2.583 -2.699 ----- RESID 42 (D): -3.503 -0.161 ----- -2.905 -3.058 ----- RESID 43 (L): -1.560 0.431 ----- -4.944 -1.837 ----- RESID 44 (Q): 2.808 -0.478 ----- -0.993 -3.432 ----- RESID 45 (S): -1.198 -0.321 ----- -1.088 -3.784 ----- RESID 46 (S): -1.073 -0.085 ----- -2.417 -2.791 ----- RESID 47 (L): 2.219 0.177 ----- -3.109 -2.590 ----- RESID 48 (T): -1.098 0.003 ----- -3.236 -1.973 ----- RESID 49 (E): 1.043 -1.041 ----- -2.931 -3.180 ----- RESID 50 (E): -0.925 0.002 ----- -1.697 -2.723 ----- RESID 51 (S): 1.907 -0.155 ----- -1.860 -3.366 ----- RESID 52 (Y): 10.695 ----- ----- ----- -2.719 ----- RESID 53 (D): -1.585 -0.368 ----- -0.665 -4.515 ----- RESID 54 (S): -1.794 -0.249 ----- -1.205 -3.620 ----- RESID 55 (Y): 1.607 0.121 ----- -4.014 -4.268 ----- RESID 56 (L): 1.206 -0.308 ----- -2.455 -3.107 ----- RESID 57 (K): -1.040 -0.091 ----- -3.014 -2.302 ----- RESID 58 (I): 2.039 -0.120 ----- -3.193 -2.797 ----- RESID 59 (L): 1.487 -0.214 ----- -3.086 -2.323 ----- RESID 60 (E): 2.047 -0.158 ----- -2.644 -2.979 ----- RESID 61 (K): 1.127 -0.337 ----- -2.248 -2.622 ----- RESID 62 (Q): -3.779 -0.440 ----- -2.952 -3.865 ----- RESID 63 (G): -5.463 ----- ----- -2.958 ----- ----- RESID 64 (E): -2.715 -0.672 ----- 0.625 -4.101 ----- RESID 65 (F): -1.958 0.106 ----- 0.188 -2.067 ----- RESID 66 (K): -1.283 0.131 ----- -2.700 -3.652 ----- RESID 67 (E): -5.373 0.008 ----- -3.227 -2.256 ----- RESID 68 (F): -1.571 ----- ----- ----- -1.980 ----- RESID 69 (G): 4.089 ----- ----- -3.087 ----- ----- RESID 70 (K): 2.227 -0.488 ----- -2.056 -2.568 ----- RESID 71 (C): -2.595 -0.033 ----- -1.567 0.025 ----- RESID 72 (T): -0.910 -0.008 ----- -3.441 -1.637 ----- RESID 73 (Y): -0.215 -0.186 ----- -1.317 -2.802 ----- RESID 74 (L): -0.036 -0.767 ----- -1.274 -3.828 ----- RESID 75 (G): -0.174 ----- ----- -1.497 ----- ----- RESID 76 (Q): 3.999 0.024 ----- -2.385 -1.944 ----- RESID 77 (I): 1.633 -0.146 ----- -3.122 -3.641 ----- RESID 78 (K): -0.229 0.052 ----- -2.785 -0.923 ----- RESID 79 (D): 1.167 -0.119 ----- -3.787 -3.023 ----- RESID 80 (N): -6.957 -0.624 ----- -1.419 -5.684 ----- RESID 81 (K): -0.965 0.048 ----- -3.046 -2.530 ----- RESID 82 (K): -2.614 -0.449 ----- -2.775 -2.434 ----- RESID 83 (Y): -2.613 0.283 ----- -3.306 -5.190 ----- RESID 84 (G): 3.809 ----- ----- -1.701 ----- ----- RESID 85 (G): 1.320 ----- ----- -0.906 ----- ----- RESID 86 (V): -7.030 0.009 ----- -4.069 -2.619 ----- RESID 87 (I): -5.246 0.803 ----- -3.557 -0.823 ----- RESID 88 (I): -0.783 0.620 ----- -4.396 0.473 ----- RESID 89 (V): -1.865 -0.079 ----- -2.939 -2.076 ----- RESID 90 (V): 2.634 -0.597 ----- -1.284 -4.304 ----- RESID 91 (K): -3.525 -0.052 ----- -2.745 -1.217 ----- RESID 92 (Y): -1.183 0.203 ----- -4.037 -0.246 ----- RESID 93 (E): 3.142 -0.328 ----- -1.589 -1.302 ----- RESID 94 (E): -4.783 -0.127 ----- -3.567 -5.314 ----- RESID 95 (G): -2.310 ----- ----- -1.982 ----- ----- RESID 96 (N): -3.684 -0.248 ----- -3.528 -2.930 ----- RESID 97 (V): -1.560 -0.020 ----- -2.212 2.182 ----- RESID 98 (N): -2.822 0.266 ----- -3.870 -2.200 ----- RESID 99 (Y): -1.238 -0.030 ----- -2.714 0.609 ----- RESID 100 (S): -4.429 0.564 ----- -3.905 -1.430 ----- RESID 101 (L): 2.876 0.080 ----- -2.253 0.216 ----- RESID 102 (A): -5.168 -0.146 ----- -1.758 -3.418 ----- RESID 103 (Y): 1.376 -0.260 ----- 0.744 1.545 ----- RESID 104 (D): -1.905 0.365 ----- -3.484 -4.625 ----- RESID 105 (E): -3.829 -0.654 ----- -2.153 -2.703 ----- RESID 106 (D): 0.783 ----- ----- ----- ----- ----- RESID 107 (M): -3.834 0.449 ----- -4.506 -9.809 ----- RESID 108 (N): 1.119 0.090 ----- -2.574 -1.897 ----- RESID 109 (L): -0.733 -0.113 ----- -3.516 -0.781 ----- RESID 110 (V): -15.940 0.210 ----- -5.497 -4.188 ----- RESID 111 (S): -2.301 -0.296 ----- -2.619 -4.107 ----- RESID 112 (F): 0.094 -0.197 ----- -1.374 -1.995 ----- RESID 113 (T): -2.713 0.360 ----- -3.047 -2.810 ----- DATA CS_STAT_INFO N RMS: 3.300 ppm Count: 110 Average Difference: 0.628 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 106 Average Difference: 0.095 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.820 ppm Count: 107 Average Difference: 2.584 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 3.029 ppm Count: 103 Average Difference: 2.619 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.488 -0.042 RESID 2 (E): CA 53.359 53.359 55.780 -2.421 RESID 2 (E): CB 29.108 29.108 30.918 -1.810 RESID 3 (I): N 123.144 123.144 125.674 -2.530 RESID 3 (I): HA 4.358 4.358 4.346 0.012 RESID 3 (I): CA 57.727 57.727 60.146 -2.419 RESID 3 (I): CB 35.665 35.665 38.295 -2.630 RESID 4 (L): N 127.461 127.461 129.179 -1.718 RESID 4 (L): HA 4.554 4.554 4.721 -0.167 RESID 4 (L): CA 51.011 51.011 53.945 -2.934 RESID 4 (L): CB 41.209 41.209 43.599 -2.390 RESID 5 (K): N 121.611 121.611 118.698 2.913 RESID 5 (K): HA 4.436 4.436 4.358 0.078 RESID 5 (K): CA 53.150 53.150 56.494 -3.344 RESID 5 (K): CB 29.359 29.359 32.202 -2.843 RESID 6 (E): N 115.825 115.825 115.108 0.717 RESID 6 (E): HA 4.269 4.269 4.663 -0.394 RESID 6 (E): CA 51.331 51.331 54.658 -3.327 RESID 6 (E): CB 29.583 29.583 31.430 -1.847 RESID 7 (L): N 118.967 118.967 121.992 -3.025 RESID 7 (L): HA 4.311 4.311 4.708 -0.397 RESID 7 (L): CA 50.182 50.182 52.891 -2.709 RESID 7 (L): CB 39.422 39.422 41.331 -1.909 RESID 8 (P): HA 4.432 4.432 4.638 -0.206 RESID 8 (P): CA 59.119 59.119 62.152 -3.033 RESID 8 (P): CB 29.306 29.306 32.342 -3.036 RESID 9 (E): N 121.059 121.059 117.306 3.753 RESID 9 (E): HA 4.033 4.033 3.918 0.115 RESID 9 (E): CA 55.281 55.281 57.277 -1.996 RESID 9 (E): CB 26.864 26.864 29.449 -2.585 RESID 10 (G): N 112.279 112.279 110.731 1.548 RESID 10 (G): CA 42.029 42.029 44.675 -2.646 RESID 11 (F): N 117.612 117.612 119.747 -2.135 RESID 11 (F): HA 4.660 4.660 4.787 -0.127 RESID 11 (F): CA 54.280 54.280 56.070 -1.790 RESID 11 (F): CB 39.721 39.721 40.557 -0.836 RESID 12 (D): N 121.568 121.568 121.103 0.465 RESID 12 (D): HA 4.875 4.875 4.905 -0.030 RESID 12 (D): CA 49.676 49.676 52.690 -3.014 RESID 12 (D): CB 42.307 42.307 41.944 0.363 RESID 13 (K): N 125.770 125.770 125.622 0.148 RESID 13 (K): HA 3.294 3.294 3.223 0.071 RESID 13 (K): CA 58.046 58.046 60.232 -2.186 RESID 13 (K): CB 30.216 30.216 32.076 -1.860 RESID 14 (E): N 118.590 118.590 118.205 0.385 RESID 14 (E): HA 4.090 4.090 4.178 -0.088 RESID 14 (E): CA 56.364 56.364 59.716 -3.352 RESID 14 (E): CB 26.479 26.479 29.606 -3.127 RESID 15 (T): N 118.372 118.372 118.446 -0.074 RESID 15 (T): HA 3.737 3.737 3.967 -0.230 RESID 15 (T): CA 63.974 63.974 66.889 -2.915 RESID 15 (T): CB 65.565 65.565 68.805 -3.240 RESID 16 (V): N 121.083 121.083 122.315 -1.232 RESID 16 (V): HA 3.329 3.329 3.945 -0.616 RESID 16 (V): CA 64.214 64.214 66.922 -2.708 RESID 16 (V): CB 29.011 29.011 31.358 -2.347 RESID 17 (R): N 119.409 119.409 119.286 0.123 RESID 17 (R): HA 3.737 3.737 4.150 -0.413 RESID 17 (R): CA 58.049 58.049 59.281 -1.232 RESID 17 (R): CB 27.401 27.401 30.154 -2.753 RESID 18 (K): N 116.168 116.168 118.707 -2.539 RESID 18 (K): HA 3.800 3.800 4.068 -0.268 RESID 18 (K): CA 57.031 57.031 59.034 -2.003 RESID 18 (K): CB 29.801 29.801 32.266 -2.465 RESID 19 (Q): N 120.008 120.008 118.351 1.657 RESID 19 (Q): HA 3.767 3.767 4.054 -0.287 RESID 19 (Q): CA 54.492 54.492 58.261 -3.769 RESID 19 (Q): CB 26.490 26.490 28.231 -1.741 RESID 20 (A): N 122.405 122.405 120.961 1.444 RESID 20 (A): HA 4.404 4.404 4.350 0.054 RESID 20 (A): CA 52.036 52.036 54.640 -2.604 RESID 20 (A): CB 16.407 16.407 18.229 -1.822 RESID 21 (M): N 115.042 115.042 117.625 -2.583 RESID 21 (M): HA 3.354 3.354 3.575 -0.221 RESID 21 (M): CA 56.861 56.861 59.330 -2.469 RESID 21 (M): CB 30.538 30.538 32.008 -1.470 RESID 22 (E): N 118.882 118.882 119.649 -0.767 RESID 22 (E): HA 3.923 3.923 4.013 -0.090 RESID 22 (E): CA 56.675 56.675 59.354 -2.679 RESID 22 (E): CB 26.613 26.613 28.966 -2.353 RESID 23 (D): N 122.549 122.549 119.828 2.721 RESID 23 (D): HA 4.658 4.658 4.388 0.270 RESID 23 (D): CA 55.053 55.053 57.447 -2.393 RESID 23 (D): CB 37.479 37.479 40.484 -3.005 RESID 24 (I): N 123.580 123.580 120.150 3.430 RESID 24 (I): HA 3.678 3.678 3.429 0.249 RESID 24 (I): CA 63.201 63.201 65.288 -2.087 RESID 24 (I): CB 35.138 35.138 37.728 -2.590 RESID 25 (E): N 120.591 120.591 118.759 1.832 RESID 25 (E): HA 3.885 3.885 4.129 -0.244 RESID 25 (E): CA 57.824 57.824 59.002 -1.178 RESID 25 (E): CB 25.883 25.883 29.311 -3.428 RESID 26 (I): N 121.350 121.350 118.289 3.061 RESID 26 (I): HA 3.718 3.718 3.768 -0.050 RESID 26 (I): CA 62.881 62.881 62.245 0.636 RESID 26 (I): CB 35.324 35.324 36.613 -1.289 RESID 27 (A): N 120.204 120.204 121.919 -1.715 RESID 28 (Q): N 114.627 114.627 118.472 -3.845 RESID 28 (Q): CB 26.380 26.380 28.861 -2.481 RESID 29 (S): N 115.031 115.031 112.524 2.507 RESID 29 (S): HA 4.260 4.260 4.583 -0.323 RESID 29 (S): CA 57.768 57.768 58.140 -0.372 RESID 29 (S): CB 61.367 61.367 63.325 -1.958 RESID 30 (K): N 112.834 112.834 118.537 -5.703 RESID 30 (K): HA 4.228 4.228 3.597 0.631 RESID 30 (K): CA 56.103 56.103 56.869 -0.766 RESID 30 (K): CB 26.478 26.478 29.758 -3.280 RESID 31 (D): N 121.067 121.067 120.572 0.495 RESID 31 (D): HA 4.877 4.877 4.107 0.770 RESID 31 (D): CA 49.742 49.742 52.870 -3.128 RESID 31 (D): CB 38.652 38.652 43.412 -4.760 RESID 32 (Y): N 126.671 126.671 120.267 6.404 RESID 32 (Y): HA 3.311 3.311 4.889 -1.578 RESID 32 (Y): CA 57.951 57.951 57.915 0.036 RESID 32 (Y): CB 36.158 36.158 40.236 -4.077 RESID 33 (E): N 115.884 115.884 117.950 -2.066 RESID 33 (E): HA 3.442 3.442 4.628 -1.186 RESID 33 (E): CA 56.757 56.757 57.298 -0.541 RESID 33 (E): CB 26.095 26.095 31.928 -5.833 RESID 34 (S): N 116.060 116.060 115.921 0.139 RESID 34 (S): HA 4.026 4.026 4.368 -0.342 RESID 34 (S): CA 58.953 58.953 61.491 -2.538 RESID 34 (S): CB 59.683 59.683 63.414 -3.731 RESID 35 (W): N 123.977 123.977 122.327 1.650 RESID 35 (W): CA 57.894 57.894 59.887 -1.993 RESID 35 (W): CB 25.531 25.531 29.655 -4.124 RESID 36 (K): N 117.633 117.633 119.182 -1.549 RESID 36 (K): HA 3.128 3.128 3.926 -0.798 RESID 36 (K): CA 55.998 55.998 59.712 -3.714 RESID 36 (K): CB 29.304 29.304 32.054 -2.750 RESID 37 (S): N 109.835 109.835 111.879 -2.044 RESID 37 (S): HA 3.989 3.989 4.355 -0.366 RESID 37 (S): CA 57.765 57.765 59.876 -2.111 RESID 37 (S): CB 60.606 60.606 62.831 -2.225 RESID 38 (R): N 119.946 119.946 118.226 1.720 RESID 38 (R): HA 4.144 4.144 4.318 -0.174 RESID 38 (R): CA 51.208 51.208 55.264 -4.056 RESID 38 (R): CB 25.717 25.717 30.341 -4.624 RESID 39 (F): N 117.529 117.529 118.520 -0.991 RESID 39 (F): HA 4.855 4.855 5.039 -0.184 RESID 39 (F): CA 54.234 54.234 56.870 -2.636 RESID 39 (F): CB 37.547 37.547 40.036 -2.489 RESID 40 (T): N 113.296 113.296 113.312 -0.016 RESID 40 (T): HA 3.991 3.991 4.329 -0.338 RESID 40 (T): CA 59.704 59.704 61.159 -1.455 RESID 40 (T): CB 66.175 66.175 70.398 -4.223 RESID 41 (K): N 124.924 124.924 121.589 3.335 RESID 41 (K): HA 3.713 3.713 4.029 -0.316 RESID 41 (K): CA 57.650 57.650 59.970 -2.320 RESID 41 (K): CB 29.363 29.363 31.998 -2.635 RESID 42 (D): N 116.255 116.255 119.689 -3.434 RESID 42 (D): HA 4.343 4.343 4.453 -0.110 RESID 42 (D): CA 53.841 53.841 57.229 -3.388 RESID 42 (D): CB 37.703 37.703 41.038 -3.336 RESID 43 (L): N 119.134 119.134 119.868 -0.734 RESID 43 (L): HA 4.320 4.320 4.019 0.301 RESID 43 (L): CA 52.423 52.423 57.554 -5.131 RESID 43 (L): CB 40.023 40.023 41.781 -1.758 RESID 44 (Q): N 119.455 119.455 119.322 0.133 RESID 44 (Q): HA 3.466 3.466 3.918 -0.452 RESID 44 (Q): CA 57.437 57.437 59.349 -1.912 RESID 44 (Q): CB 25.394 25.394 28.676 -3.282 RESID 45 (S): N 110.605 110.605 115.097 -4.492 RESID 45 (S): HA 4.211 4.211 4.356 -0.145 RESID 45 (S): CA 57.621 57.621 60.865 -3.244 RESID 45 (S): CB 60.094 60.094 63.396 -3.302 RESID 46 (S): N 115.075 115.075 115.331 -0.256 RESID 46 (S): HA 4.473 4.473 4.557 -0.084 RESID 46 (S): CA 55.739 55.739 57.750 -2.011 RESID 46 (S): CB 61.628 61.628 63.879 -2.251 RESID 47 (L): N 124.984 124.984 124.417 0.567 RESID 47 (L): HA 4.334 4.334 4.242 0.092 RESID 47 (L): CA 52.040 52.040 55.475 -3.435 RESID 47 (L): CB 39.810 39.810 42.475 -2.665 RESID 48 (T): N 111.152 111.152 113.992 -2.840 RESID 48 (T): HA 4.665 4.665 4.581 0.084 RESID 48 (T): CA 56.718 56.718 60.648 -3.930 RESID 48 (T): CB 69.103 69.103 70.361 -1.258 RESID 49 (E): N 124.552 124.552 125.468 -0.916 RESID 49 (E): HA 3.194 3.194 4.348 -1.154 RESID 49 (E): CA 56.770 56.770 60.197 -3.427 RESID 49 (E): CB 26.148 26.148 29.122 -2.974 RESID 50 (E): N 118.615 118.615 118.710 -0.095 RESID 50 (E): HA 4.000 4.000 4.055 -0.055 RESID 50 (E): CA 57.357 57.357 59.026 -1.669 RESID 50 (E): CB 26.511 26.511 28.727 -2.216 RESID 51 (S): N 116.380 116.380 114.738 1.642 RESID 51 (S): HA 4.256 4.256 4.437 -0.181 RESID 51 (S): CA 58.825 58.825 60.750 -1.925 RESID 51 (S): CB 59.884 59.884 63.520 -3.636 RESID 52 (Y): N 125.611 125.611 114.943 10.668 RESID 52 (Y): CB 36.647 36.647 39.700 -3.053 RESID 53 (D): N 119.653 119.653 120.957 -1.304 RESID 53 (D): HA 4.115 4.115 4.008 0.107 RESID 53 (D): CA 54.553 54.553 58.014 -3.461 RESID 53 (D): CB 37.477 37.477 40.443 -2.966 RESID 54 (S): N 114.883 114.883 115.058 -0.175 RESID 54 (S): HA 3.946 3.946 4.157 -0.211 RESID 54 (S): CA 59.741 59.741 61.207 -1.466 RESID 54 (S): CB 59.750 59.750 63.237 -3.487 RESID 55 (Y): N 123.933 123.933 122.858 1.075 RESID 55 (Y): HA 4.361 4.361 4.268 0.093 RESID 55 (Y): CA 57.213 57.213 61.196 -3.983 RESID 55 (Y): CB 34.024 34.024 38.313 -4.289 RESID 56 (L): N 119.758 119.758 118.919 0.839 RESID 56 (L): HA 3.252 3.252 3.690 -0.438 RESID 56 (L): CA 54.681 54.681 57.710 -3.029 RESID 56 (L): CB 38.151 38.151 41.475 -3.324 RESID 57 (K): N 118.487 118.487 118.677 -0.190 RESID 57 (K): HA 3.852 3.852 4.027 -0.175 RESID 57 (K): CA 56.090 56.090 58.743 -2.653 RESID 57 (K): CB 29.683 29.683 32.055 -2.372 RESID 58 (I): N 120.887 120.887 119.125 1.762 RESID 58 (I): HA 3.591 3.591 3.720 -0.129 RESID 58 (I): CA 61.366 61.366 64.669 -3.303 RESID 58 (I): CB 35.144 35.144 37.991 -2.847 RESID 59 (L): N 122.273 122.273 120.731 1.542 RESID 59 (L): HA 3.437 3.437 3.610 -0.173 RESID 59 (L): CA 54.847 54.847 57.983 -3.136 RESID 59 (L): CB 39.071 39.071 41.308 -2.237 RESID 60 (E): N 118.591 118.591 118.033 0.558 RESID 60 (E): HA 3.810 3.810 3.938 -0.128 RESID 60 (E): CA 56.156 56.156 59.006 -2.850 RESID 60 (E): CB 26.820 26.820 29.793 -2.973 RESID 61 (K): N 115.698 115.698 115.028 0.670 RESID 61 (K): HA 4.029 4.029 4.400 -0.371 RESID 61 (K): CA 54.164 54.164 56.177 -2.013 RESID 61 (K): CB 29.581 29.581 32.251 -2.670 RESID 62 (Q): N 114.863 114.863 118.397 -3.534 RESID 62 (Q): HA 3.851 3.851 4.339 -0.488 RESID 62 (Q): CA 52.258 52.258 55.484 -3.226 RESID 62 (Q): CB 25.186 25.186 30.108 -4.923 RESID 63 (G): N 101.724 101.724 107.647 -5.923 RESID 63 (G): CA 41.815 41.815 44.639 -2.824 RESID 64 (E): N 118.731 118.731 121.038 -2.307 RESID 64 (E): HA 4.137 4.137 4.778 -0.641 RESID 64 (E): CA 54.598 54.598 54.776 -0.178 RESID 64 (E): CB 28.312 28.312 31.939 -3.627 RESID 65 (F): N 123.366 123.366 124.199 -0.833 RESID 65 (F): HA 3.825 3.825 3.664 0.161 RESID 65 (F): CA 57.419 57.419 58.728 -1.309 RESID 65 (F): CB 36.666 36.666 38.821 -2.155 RESID 66 (K): N 125.336 125.336 125.874 -0.538 RESID 66 (K): HA 4.168 4.168 3.968 0.200 RESID 66 (K): CA 53.226 53.226 55.838 -2.612 RESID 66 (K): CB 30.293 30.293 34.219 -3.926 RESID 67 (E): N 112.076 112.076 118.204 -6.128 RESID 67 (E): HA 4.069 4.069 4.246 -0.177 RESID 67 (E): CA 52.907 52.907 55.626 -2.719 RESID 67 (E): CB 29.378 29.378 32.308 -2.930 RESID 68 (F): N 118.706 118.706 120.760 -2.054 RESID 68 (F): CB 38.408 38.408 41.063 -2.655 RESID 69 (G): N 112.889 112.889 110.022 2.867 RESID 69 (G): CA 41.353 41.353 44.331 -2.978 RESID 70 (K): N 122.409 122.409 119.837 2.572 RESID 70 (K): HA 4.085 4.085 4.439 -0.354 RESID 70 (K): CA 54.418 54.418 57.351 -2.933 RESID 70 (K): CB 31.197 31.197 33.480 -2.283 RESID 71 (C): N 118.509 118.509 124.945 -6.436 RESID 71 (C): HA 5.332 5.332 5.545 -0.213 RESID 71 (C): CA 54.655 54.655 56.632 -1.977 RESID 71 (C): CB 28.223 28.223 28.483 -0.260 RESID 72 (T): N 120.129 120.129 121.260 -1.131 RESID 72 (T): HA 4.272 4.272 4.294 -0.022 RESID 72 (T): CA 58.652 58.652 61.537 -2.885 RESID 72 (T): CB 68.199 68.199 69.988 -1.789 RESID 73 (Y): N 122.772 122.772 125.493 -2.721 RESID 73 (Y): HA 5.034 5.034 4.699 0.335 RESID 73 (Y): CA 55.497 55.497 57.588 -2.091 RESID 73 (Y): CB 38.271 38.271 39.158 -0.887 RESID 74 (L): N 117.980 117.980 120.930 -2.950 RESID 74 (L): HA 4.466 4.466 4.605 -0.139 RESID 74 (L): CA 51.805 51.805 53.543 -1.738 RESID 74 (L): CB 42.030 42.030 44.032 -2.002 RESID 75 (G): N 105.257 105.257 107.758 -2.501 RESID 75 (G): CA 42.799 42.799 44.334 -1.535 RESID 76 (Q): N 119.071 119.071 120.663 -1.592 RESID 76 (Q): HA 4.938 4.938 4.832 0.106 RESID 76 (Q): CA 52.495 52.495 55.234 -2.739 RESID 76 (Q): CB 30.498 30.498 33.890 -3.392 RESID 77 (I): N 123.550 123.550 123.625 -0.075 RESID 77 (I): HA 4.992 4.992 5.087 -0.095 RESID 77 (I): CA 57.239 57.239 60.180 -2.941 RESID 77 (I): CB 36.664 36.664 39.085 -2.421 RESID 78 (K): N 127.532 127.532 128.466 -0.934 RESID 78 (K): HA 4.585 4.585 4.142 0.443 RESID 78 (K): CA 52.768 52.768 59.185 -6.417 RESID 78 (K): CB 32.536 32.536 33.114 -0.578 RESID 79 (D): N 128.019 128.019 113.242 14.777 RESID 79 (D): HA 4.168 4.168 4.712 -0.544 RESID 79 (D): CA 53.258 53.258 55.292 -2.034 RESID 79 (D): CB 36.826 36.826 41.597 -4.771 RESID 80 (N): N 110.608 110.608 116.478 -5.870 RESID 80 (N): HA 4.168 4.168 4.738 -0.570 RESID 80 (N): CA 51.912 51.912 53.018 -1.106 RESID 80 (N): CB 35.506 35.506 39.935 -4.429 RESID 81 (K): N 121.116 121.116 121.714 -0.598 RESID 81 (K): HA 4.482 4.482 4.404 0.078 RESID 81 (K): CA 52.353 52.353 55.121 -2.768 RESID 81 (K): CB 32.119 32.119 34.091 -1.972 RESID 82 (K): N 119.259 119.259 122.594 -3.335 RESID 82 (K): HA 4.765 4.765 5.199 -0.434 RESID 82 (K): CA 52.722 52.722 55.272 -2.550 RESID 82 (K): CB 32.934 32.934 35.583 -2.649 RESID 83 (Y): N 118.176 118.176 120.471 -2.295 RESID 83 (Y): HA 5.275 5.275 5.052 0.223 RESID 83 (Y): CA 53.383 53.383 56.624 -3.241 RESID 83 (Y): CB 38.026 38.026 42.692 -4.666 RESID 84 (G): N 111.686 111.686 109.058 2.628 RESID 84 (G): CA 41.219 41.219 42.870 -1.651 RESID 85 (G): N 111.232 111.232 110.861 0.371 RESID 85 (G): CA 42.272 42.272 42.675 -0.403 RESID 86 (V): N 115.256 115.256 120.399 -5.143 RESID 86 (V): HA 5.127 5.127 4.775 0.352 RESID 86 (V): CA 55.741 55.741 60.392 -4.651 RESID 86 (V): CB 33.129 33.129 35.199 -2.070 RESID 87 (I): N 125.124 125.124 129.996 -4.872 RESID 87 (I): HA 5.206 5.206 4.660 0.546 RESID 87 (I): CA 57.168 57.168 60.609 -3.441 RESID 87 (I): CB 36.590 36.590 37.615 -1.025 RESID 88 (I): N 128.056 128.056 128.748 -0.692 RESID 88 (I): HA 5.146 5.146 4.604 0.542 RESID 88 (I): CA 55.356 55.356 59.896 -4.540 RESID 88 (I): CB 39.847 39.847 39.014 0.833 RESID 89 (V): N 128.326 128.326 130.577 -2.251 RESID 89 (V): HA 4.387 4.387 4.674 -0.287 RESID 89 (V): CA 59.839 59.839 62.760 -2.921 RESID 89 (V): CB 30.295 30.295 32.327 -2.032 RESID 90 (V): N 128.738 128.738 126.973 1.765 RESID 90 (V): HA 4.207 4.207 4.825 -0.618 RESID 90 (V): CA 59.722 59.722 60.834 -1.112 RESID 90 (V): CB 31.537 31.537 35.693 -4.156 RESID 91 (K): N 126.004 126.004 130.054 -4.050 RESID 91 (K): HA 4.629 4.629 4.910 -0.281 RESID 91 (K): CA 52.972 52.972 55.470 -2.498 RESID 91 (K): CB 30.789 30.789 32.197 -1.408 RESID 92 (Y): N 123.932 123.932 125.258 -1.326 RESID 92 (Y): HA 4.940 4.940 4.641 0.299 RESID 92 (Y): CA 53.905 53.905 58.291 -4.386 RESID 92 (Y): CB 39.331 39.331 39.408 -0.077 RESID 93 (E): N 122.195 122.195 119.786 2.409 RESID 93 (E): HA 3.834 3.834 4.098 -0.264 RESID 93 (E): CA 57.465 57.465 59.346 -1.881 RESID 93 (E): CB 28.695 28.695 30.053 -1.358 RESID 94 (E): N 110.219 110.219 115.867 -5.648 RESID 94 (E): HA 4.440 4.440 4.626 -0.186 RESID 94 (E): CA 52.555 52.555 55.561 -3.006 RESID 94 (E): CB 26.861 26.861 31.002 -4.141 RESID 95 (G): N 106.566 106.566 108.176 -1.610 RESID 95 (G): CA 42.542 42.542 45.096 -2.554 RESID 96 (N): N 116.707 116.707 122.115 -5.408 RESID 96 (N): HA 5.720 5.720 5.751 -0.031 RESID 96 (N): CA 49.003 49.003 52.239 -3.236 RESID 96 (N): CB 37.602 37.602 40.042 -2.440 RESID 97 (V): N 122.002 122.002 123.855 -1.853 RESID 97 (V): HA 4.117 4.117 4.175 -0.058 RESID 97 (V): CA 58.404 58.404 61.408 -3.004 RESID 97 (V): CB 33.456 33.456 32.722 0.734 RESID 98 (N): N 124.376 124.376 126.597 -2.221 RESID 98 (N): HA 5.135 5.135 4.913 0.222 RESID 98 (N): CA 48.630 48.630 52.344 -3.714 RESID 98 (N): CB 36.031 36.031 38.720 -2.689 RESID 99 (Y): N 123.932 123.932 125.240 -1.308 RESID 99 (Y): HA 4.640 4.640 4.915 -0.275 RESID 99 (Y): CA 55.468 55.468 57.891 -2.423 RESID 99 (Y): CB 38.122 38.122 38.455 -0.332 RESID 100 (S): N 115.327 115.327 120.537 -5.210 RESID 100 (S): HA 5.242 5.242 4.682 0.560 RESID 100 (S): CA 53.767 53.767 58.368 -4.601 RESID 100 (S): CB 60.649 60.649 61.605 -0.956 RESID 101 (L): N 130.521 130.521 126.079 4.442 RESID 101 (L): HA 4.978 4.978 4.887 0.091 RESID 101 (L): CA 51.756 51.756 54.206 -2.450 RESID 101 (L): CB 42.765 42.765 42.729 0.036 RESID 102 (A): N 121.373 121.373 126.492 -5.119 RESID 102 (A): HA 4.994 4.994 4.979 0.015 RESID 102 (A): CA 48.505 48.505 50.255 -1.750 RESID 102 (A): CB 19.355 19.355 22.883 -3.528 RESID 103 (Y): N 120.633 120.633 119.371 1.262 RESID 103 (Y): HA 5.311 5.311 5.805 -0.494 RESID 103 (Y): CA 55.519 55.519 54.947 0.572 RESID 103 (Y): CB 42.037 42.037 41.099 0.938 RESID 104 (D): N 118.129 118.129 119.829 -1.700 RESID 104 (D): HA 5.163 5.163 4.862 0.301 RESID 104 (D): CA 49.372 49.372 53.032 -3.660 RESID 104 (D): CB 39.054 39.054 43.397 -4.343 RESID 105 (E): N 115.031 115.031 119.252 -4.221 RESID 105 (E): HA 3.624 3.624 4.222 -0.598 RESID 105 (E): CA 55.976 55.976 58.492 -2.516 RESID 105 (E): CB 27.111 27.111 29.829 -2.718 RESID 106 (D): N 119.038 119.038 119.762 -0.724 RESID 107 (M): N 111.995 111.995 112.410 -0.415 RESID 107 (M): HA 4.343 4.343 4.272 0.071 RESID 107 (M): CA 51.671 51.671 56.165 -4.494 RESID 107 (M): CB 21.629 21.629 33.413 -11.784 RESID 108 (N): N 117.079 117.079 120.938 -3.859 RESID 108 (N): HA 5.111 5.111 4.784 0.327 RESID 108 (N): CA 49.519 49.519 53.641 -4.122 RESID 108 (N): CB 37.221 37.221 38.664 -1.444 RESID 109 (L): N 122.211 122.211 125.134 -2.923 RESID 109 (L): HA 4.020 4.020 4.385 -0.365 RESID 109 (L): CA 52.898 52.898 56.648 -3.750 RESID 109 (L): CB 40.774 40.774 41.618 -0.844 RESID 110 (V): N 109.806 109.806 126.604 -16.798 RESID 110 (V): HA 4.551 4.551 4.302 0.249 RESID 110 (V): CA 57.276 57.276 61.511 -4.235 RESID 110 (V): CB 30.242 30.242 33.403 -3.160 RESID 111 (S): N 113.487 113.487 114.971 -1.484 RESID 111 (S): HA 4.476 4.476 4.729 -0.253 RESID 111 (S): CA 55.637 55.637 57.711 -2.074 RESID 111 (S): CB 61.288 61.288 64.724 -3.436 RESID 112 (F): N 126.988 126.988 125.519 1.469 RESID 112 (F): HA 4.991 4.991 5.313 -0.322 RESID 112 (F): CA 55.305 55.305 57.045 -1.740 RESID 112 (F): CB 40.128 40.128 41.669 -1.541 RESID 113 (T): N 120.333 120.333 121.507 -1.174 RESID 113 (T): HA 4.775 4.775 4.139 0.636 RESID 113 (T): CA 57.888 57.888 60.415 -2.527 RESID 113 (T): CB 69.193 69.193 71.640 -2.447 N HA C CA CB H RESID 3 (I): -2.530 0.012 ----- -2.419 -2.630 ----- RESID 4 (L): -1.718 -0.167 ----- -2.934 -2.390 ----- RESID 5 (K): 2.913 0.078 ----- -3.344 -2.843 ----- RESID 6 (E): 0.717 -0.394 ----- -3.327 -1.847 ----- RESID 7 (L): -3.025 -0.397 ----- -2.709 -1.909 ----- RESID 8 (P): ----- -0.206 ----- -3.033 -3.036 ----- RESID 9 (E): 3.753 0.115 ----- -1.996 -2.585 ----- RESID 10 (G): 1.548 ----- ----- -2.646 ----- ----- RESID 11 (F): -2.135 -0.127 ----- -1.790 -0.836 ----- RESID 12 (D): 0.465 -0.030 ----- -3.014 0.363 ----- RESID 13 (K): 0.148 0.071 ----- -2.186 -1.860 ----- RESID 14 (E): 0.385 -0.088 ----- -3.352 -3.127 ----- RESID 15 (T): -0.074 -0.230 ----- -2.915 -3.240 ----- RESID 16 (V): -1.232 -0.616 ----- -2.708 -2.347 ----- RESID 17 (R): 0.123 -0.413 ----- -1.232 -2.753 ----- RESID 18 (K): -2.539 -0.268 ----- -2.003 -2.465 ----- RESID 19 (Q): 1.657 -0.287 ----- -3.769 -1.741 ----- RESID 20 (A): 1.444 0.054 ----- -2.604 -1.822 ----- RESID 21 (M): -2.583 -0.221 ----- -2.469 -1.470 ----- RESID 22 (E): -0.767 -0.090 ----- -2.679 -2.353 ----- RESID 23 (D): 2.721 0.270 ----- -2.393 -3.005 ----- RESID 24 (I): 3.430 0.249 ----- -2.087 -2.590 ----- RESID 25 (E): 1.832 -0.244 ----- -1.178 -3.428 ----- RESID 26 (I): 3.061 -0.050 ----- 0.636 -1.289 ----- RESID 27 (A): -1.715 ----- ----- ----- ----- ----- RESID 28 (Q): -3.845 ----- ----- ----- -2.481 ----- RESID 29 (S): 2.507 -0.323 ----- -0.372 -1.958 ----- RESID 30 (K): -5.703 0.631 ----- -0.766 -3.280 ----- RESID 31 (D): 0.495 0.770 ----- -3.128 -4.760 ----- RESID 32 (Y): 6.404 -1.578 ----- 0.036 -4.077 ----- RESID 33 (E): -2.066 -1.186 ----- -0.541 -5.833 ----- RESID 34 (S): 0.139 -0.342 ----- -2.538 -3.731 ----- RESID 35 (W): 1.650 ----- ----- -1.993 -4.124 ----- RESID 36 (K): -1.549 -0.798 ----- -3.714 -2.750 ----- RESID 37 (S): -2.044 -0.366 ----- -2.111 -2.225 ----- RESID 38 (R): 1.720 -0.174 ----- -4.056 -4.624 ----- RESID 39 (F): -0.991 -0.184 ----- -2.636 -2.489 ----- RESID 40 (T): -0.016 -0.338 ----- -1.455 -4.223 ----- RESID 41 (K): 3.335 -0.316 ----- -2.320 -2.635 ----- RESID 42 (D): -3.434 -0.110 ----- -3.388 -3.336 ----- RESID 43 (L): -0.734 0.301 ----- -5.131 -1.758 ----- RESID 44 (Q): 0.133 -0.452 ----- -1.912 -3.282 ----- RESID 45 (S): -4.492 -0.145 ----- -3.244 -3.302 ----- RESID 46 (S): -0.256 -0.084 ----- -2.011 -2.251 ----- RESID 47 (L): 0.567 0.092 ----- -3.435 -2.665 ----- RESID 48 (T): -2.840 0.084 ----- -3.930 -1.258 ----- RESID 49 (E): -0.916 -1.154 ----- -3.427 -2.974 ----- RESID 50 (E): -0.095 -0.055 ----- -1.669 -2.216 ----- RESID 51 (S): 1.642 -0.181 ----- -1.925 -3.636 ----- RESID 52 (Y): 10.668 ----- ----- ----- -3.053 ----- RESID 53 (D): -1.304 0.107 ----- -3.461 -2.966 ----- RESID 54 (S): -0.175 -0.211 ----- -1.466 -3.487 ----- RESID 55 (Y): 1.075 0.093 ----- -3.983 -4.289 ----- RESID 56 (L): 0.839 -0.438 ----- -3.029 -3.324 ----- RESID 57 (K): -0.190 -0.175 ----- -2.653 -2.372 ----- RESID 58 (I): 1.762 -0.129 ----- -3.303 -2.847 ----- RESID 59 (L): 1.542 -0.173 ----- -3.136 -2.237 ----- RESID 60 (E): 0.558 -0.128 ----- -2.850 -2.973 ----- RESID 61 (K): 0.670 -0.371 ----- -2.013 -2.670 ----- RESID 62 (Q): -3.534 -0.488 ----- -3.226 -4.923 ----- RESID 63 (G): -5.923 ----- ----- -2.824 ----- ----- RESID 64 (E): -2.307 -0.641 ----- -0.178 -3.627 ----- RESID 65 (F): -0.833 0.161 ----- -1.309 -2.155 ----- RESID 66 (K): -0.538 0.200 ----- -2.612 -3.926 ----- RESID 67 (E): -6.128 -0.177 ----- -2.719 -2.930 ----- RESID 68 (F): -2.054 ----- ----- ----- -2.655 ----- RESID 69 (G): 2.867 ----- ----- -2.978 ----- ----- RESID 70 (K): 2.572 -0.354 ----- -2.933 -2.283 ----- RESID 71 (C): -6.436 -0.213 ----- -1.977 -0.260 ----- RESID 72 (T): -1.131 -0.022 ----- -2.885 -1.789 ----- RESID 73 (Y): -2.721 0.335 ----- -2.091 -0.887 ----- RESID 74 (L): -2.950 -0.139 ----- -1.738 -2.002 ----- RESID 75 (G): -2.501 ----- ----- -1.535 ----- ----- RESID 76 (Q): -1.592 0.106 ----- -2.739 -3.392 ----- RESID 77 (I): -0.075 -0.095 ----- -2.941 -2.421 ----- RESID 78 (K): -0.934 0.443 ----- -6.417 -0.578 ----- RESID 79 (D): 14.777 -0.544 ----- -2.034 -4.771 ----- RESID 80 (N): -5.870 -0.570 ----- -1.106 -4.429 ----- RESID 81 (K): -0.598 0.078 ----- -2.768 -1.972 ----- RESID 82 (K): -3.335 -0.434 ----- -2.550 -2.649 ----- RESID 83 (Y): -2.295 0.223 ----- -3.241 -4.666 ----- RESID 84 (G): 2.628 ----- ----- -1.651 ----- ----- RESID 85 (G): 0.371 ----- ----- -0.403 ----- ----- RESID 86 (V): -5.143 0.352 ----- -4.651 -2.070 ----- RESID 87 (I): -4.872 0.546 ----- -3.441 -1.025 ----- RESID 88 (I): -0.692 0.542 ----- -4.540 0.833 ----- RESID 89 (V): -2.251 -0.287 ----- -2.921 -2.032 ----- RESID 90 (V): 1.765 -0.618 ----- -1.112 -4.156 ----- RESID 91 (K): -4.050 -0.281 ----- -2.498 -1.408 ----- RESID 92 (Y): -1.326 0.299 ----- -4.386 -0.077 ----- RESID 93 (E): 2.409 -0.264 ----- -1.881 -1.358 ----- RESID 94 (E): -5.648 -0.186 ----- -3.006 -4.141 ----- RESID 95 (G): -1.610 ----- ----- -2.554 ----- ----- RESID 96 (N): -5.408 -0.031 ----- -3.236 -2.440 ----- RESID 97 (V): -1.853 -0.058 ----- -3.004 0.734 ----- RESID 98 (N): -2.221 0.222 ----- -3.714 -2.689 ----- RESID 99 (Y): -1.308 -0.275 ----- -2.423 -0.332 ----- RESID 100 (S): -5.210 0.560 ----- -4.601 -0.956 ----- RESID 101 (L): 4.442 0.091 ----- -2.450 0.036 ----- RESID 102 (A): -5.119 0.015 ----- -1.750 -3.528 ----- RESID 103 (Y): 1.262 -0.494 ----- 0.572 0.938 ----- RESID 104 (D): -1.700 0.301 ----- -3.660 -4.343 ----- RESID 105 (E): -4.221 -0.598 ----- -2.516 -2.718 ----- RESID 106 (D): -0.724 ----- ----- ----- ----- ----- RESID 107 (M): -0.415 0.071 ----- -4.494 -11.784 ----- RESID 108 (N): -3.859 0.327 ----- -4.122 -1.444 ----- RESID 109 (L): -2.923 -0.365 ----- -3.750 -0.844 ----- RESID 110 (V): -16.798 0.249 ----- -4.235 -3.160 ----- RESID 111 (S): -1.484 -0.253 ----- -2.074 -3.436 ----- RESID 112 (F): 1.469 -0.322 ----- -1.740 -1.541 ----- RESID 113 (T): -1.174 0.636 ----- -2.527 -2.447 ----- DATA CS_STAT_INFO N RMS: 3.587 ppm Count: 110 Average Difference: 0.784 +/- 3.516 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 106 Average Difference: 0.096 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.838 ppm Count: 107 Average Difference: 2.595 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 3.034 ppm Count: 103 Average Difference: 2.590 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.344 0.102 RESID 2 (E): CA 53.359 53.359 55.689 -2.330 RESID 2 (E): CB 29.108 29.108 30.562 -1.454 RESID 3 (I): N 123.144 123.144 124.746 -1.602 RESID 3 (I): HA 4.358 4.358 4.429 -0.071 RESID 3 (I): CA 57.727 57.727 59.087 -1.360 RESID 3 (I): CB 35.665 35.665 38.185 -2.520 RESID 4 (L): N 127.461 127.461 128.004 -0.543 RESID 4 (L): HA 4.554 4.554 4.520 0.034 RESID 4 (L): CA 51.011 51.011 53.806 -2.795 RESID 4 (L): CB 41.209 41.209 42.905 -1.696 RESID 5 (K): N 121.611 121.611 121.115 0.496 RESID 5 (K): HA 4.436 4.436 4.300 0.136 RESID 5 (K): CA 53.150 53.150 56.002 -2.852 RESID 5 (K): CB 29.359 29.359 31.905 -2.546 RESID 6 (E): N 115.825 115.825 114.298 1.527 RESID 6 (E): HA 4.269 4.269 4.691 -0.422 RESID 6 (E): CA 51.331 51.331 54.345 -3.014 RESID 6 (E): CB 29.583 29.583 31.545 -1.962 RESID 7 (L): N 118.967 118.967 122.220 -3.253 RESID 7 (L): HA 4.311 4.311 4.490 -0.179 RESID 7 (L): CA 50.182 50.182 53.307 -3.125 RESID 7 (L): CB 39.422 39.422 41.325 -1.903 RESID 8 (P): HA 4.432 4.432 4.461 -0.029 RESID 8 (P): CA 59.119 59.119 62.384 -3.265 RESID 8 (P): CB 29.306 29.306 32.555 -3.249 RESID 9 (E): N 121.059 121.059 118.694 2.365 RESID 9 (E): HA 4.033 4.033 4.265 -0.232 RESID 9 (E): CA 55.281 55.281 57.118 -1.837 RESID 9 (E): CB 26.864 26.864 29.445 -2.581 RESID 10 (G): N 112.279 112.279 111.891 0.388 RESID 10 (G): CA 42.029 42.029 44.659 -2.630 RESID 11 (F): N 117.612 117.612 117.575 0.037 RESID 11 (F): HA 4.660 4.660 4.852 -0.192 RESID 11 (F): CA 54.280 54.280 56.555 -2.275 RESID 11 (F): CB 39.721 39.721 41.094 -1.373 RESID 12 (D): N 121.568 121.568 120.617 0.951 RESID 12 (D): HA 4.875 4.875 4.807 0.068 RESID 12 (D): CA 49.676 49.676 53.363 -3.687 RESID 12 (D): CB 42.307 42.307 43.265 -0.958 RESID 13 (K): N 125.770 125.770 124.417 1.353 RESID 13 (K): HA 3.294 3.294 3.327 -0.033 RESID 13 (K): CA 58.046 58.046 59.502 -1.456 RESID 13 (K): CB 30.216 30.216 32.273 -2.057 RESID 14 (E): N 118.590 118.590 118.846 -0.256 RESID 14 (E): HA 4.090 4.090 4.206 -0.116 RESID 14 (E): CA 56.364 56.364 59.207 -2.843 RESID 14 (E): CB 26.479 26.479 29.814 -3.335 RESID 15 (T): N 118.372 118.372 118.087 0.285 RESID 15 (T): HA 3.737 3.737 3.950 -0.213 RESID 15 (T): CA 63.974 63.974 66.843 -2.869 RESID 15 (T): CB 65.565 65.565 68.766 -3.201 RESID 16 (V): N 121.083 121.083 122.270 -1.187 RESID 16 (V): HA 3.329 3.329 3.359 -0.030 RESID 16 (V): CA 64.214 64.214 66.671 -2.457 RESID 16 (V): CB 29.011 29.011 31.771 -2.760 RESID 17 (R): N 119.409 119.409 119.531 -0.122 RESID 17 (R): HA 3.737 3.737 3.947 -0.210 RESID 17 (R): CA 58.049 58.049 60.012 -1.963 RESID 17 (R): CB 27.401 27.401 30.207 -2.806 RESID 18 (K): N 116.168 116.168 118.410 -2.242 RESID 18 (K): HA 3.800 3.800 3.940 -0.140 RESID 18 (K): CA 57.031 57.031 59.745 -2.713 RESID 18 (K): CB 29.801 29.801 32.208 -2.407 RESID 19 (Q): N 120.008 120.008 117.524 2.484 RESID 19 (Q): HA 3.767 3.767 4.069 -0.302 RESID 19 (Q): CA 54.492 54.492 58.146 -3.654 RESID 19 (Q): CB 26.490 26.490 28.253 -1.763 RESID 20 (A): N 122.405 122.405 121.989 0.416 RESID 20 (A): HA 4.404 4.404 4.399 0.005 RESID 20 (A): CA 52.036 52.036 54.624 -2.588 RESID 20 (A): CB 16.407 16.407 18.573 -2.166 RESID 21 (M): N 115.042 115.042 118.264 -3.222 RESID 21 (M): HA 3.354 3.354 3.738 -0.384 RESID 21 (M): CA 56.861 56.861 59.322 -2.461 RESID 21 (M): CB 30.538 30.538 32.139 -1.601 RESID 22 (E): N 118.882 118.882 119.105 -0.223 RESID 22 (E): HA 3.923 3.923 4.024 -0.101 RESID 22 (E): CA 56.675 56.675 59.340 -2.665 RESID 22 (E): CB 26.613 26.613 28.945 -2.332 RESID 23 (D): N 122.549 122.549 119.810 2.739 RESID 23 (D): HA 4.658 4.658 4.446 0.212 RESID 23 (D): CA 55.053 55.053 57.023 -1.970 RESID 23 (D): CB 37.479 37.479 40.896 -3.417 RESID 24 (I): N 123.580 123.580 119.071 4.509 RESID 24 (I): HA 3.678 3.678 3.405 0.273 RESID 24 (I): CA 63.201 63.201 64.755 -1.554 RESID 24 (I): CB 35.138 35.138 37.692 -2.554 RESID 25 (E): N 120.591 120.591 119.306 1.285 RESID 25 (E): HA 3.885 3.885 3.908 -0.023 RESID 25 (E): CA 57.824 57.824 59.286 -1.462 RESID 25 (E): CB 25.883 25.883 29.489 -3.606 RESID 26 (I): N 121.350 121.350 117.969 3.381 RESID 26 (I): HA 3.718 3.718 3.829 -0.111 RESID 26 (I): CA 62.881 62.881 64.746 -1.865 RESID 26 (I): CB 35.324 35.324 38.009 -2.685 RESID 27 (A): N 120.204 120.204 121.107 -0.903 RESID 28 (Q): N 114.627 114.627 117.838 -3.211 RESID 28 (Q): CB 26.380 26.380 28.913 -2.533 RESID 29 (S): N 115.031 115.031 112.130 2.901 RESID 29 (S): HA 4.260 4.260 4.506 -0.246 RESID 29 (S): CA 57.768 57.768 58.249 -0.481 RESID 29 (S): CB 61.367 61.367 63.032 -1.665 RESID 30 (K): N 112.834 112.834 120.742 -7.908 RESID 30 (K): HA 4.228 4.228 3.847 0.381 RESID 30 (K): CA 56.103 56.103 57.322 -1.218 RESID 30 (K): CB 26.478 26.478 30.772 -4.294 RESID 31 (D): N 121.067 121.067 118.752 2.315 RESID 31 (D): HA 4.877 4.877 4.367 0.510 RESID 31 (D): CA 49.742 49.742 53.517 -3.775 RESID 31 (D): CB 38.652 38.652 42.083 -3.431 RESID 32 (Y): N 126.671 126.671 120.992 5.679 RESID 32 (Y): HA 3.311 3.311 4.632 -1.321 RESID 32 (Y): CA 57.951 57.951 60.410 -2.459 RESID 32 (Y): CB 36.158 36.158 39.078 -2.920 RESID 33 (E): N 115.884 115.884 119.945 -4.061 RESID 33 (E): HA 3.442 3.442 4.266 -0.824 RESID 33 (E): CA 56.757 56.757 59.402 -2.645 RESID 33 (E): CB 26.095 26.095 28.610 -2.515 RESID 34 (S): N 116.060 116.060 114.777 1.283 RESID 34 (S): HA 4.026 4.026 4.310 -0.284 RESID 34 (S): CA 58.953 58.953 60.912 -1.959 RESID 34 (S): CB 59.683 59.683 63.258 -3.575 RESID 35 (W): N 123.977 123.977 121.740 2.237 RESID 35 (W): CA 57.894 57.894 58.897 -1.003 RESID 35 (W): CB 25.531 25.531 29.400 -3.869 RESID 36 (K): N 117.633 117.633 120.403 -2.770 RESID 36 (K): HA 3.128 3.128 3.836 -0.708 RESID 36 (K): CA 55.998 55.998 60.058 -4.060 RESID 36 (K): CB 29.304 29.304 32.036 -2.732 RESID 37 (S): N 109.835 109.835 112.855 -3.020 RESID 37 (S): HA 3.989 3.989 4.257 -0.268 RESID 37 (S): CA 57.765 57.765 60.797 -3.033 RESID 37 (S): CB 60.606 60.606 62.978 -2.372 RESID 38 (R): N 119.946 119.946 118.621 1.325 RESID 38 (R): HA 4.144 4.144 4.229 -0.085 RESID 38 (R): CA 51.208 51.208 55.982 -4.774 RESID 38 (R): CB 25.717 25.717 30.327 -4.610 RESID 39 (F): N 117.529 117.529 118.051 -0.522 RESID 39 (F): HA 4.855 4.855 4.958 -0.103 RESID 39 (F): CA 54.234 54.234 57.795 -3.561 RESID 39 (F): CB 37.547 37.547 40.681 -3.134 RESID 40 (T): N 113.296 113.296 111.708 1.588 RESID 40 (T): HA 3.991 3.991 4.400 -0.409 RESID 40 (T): CA 59.704 59.704 61.198 -1.494 RESID 40 (T): CB 66.175 66.175 71.049 -4.873 RESID 41 (K): N 124.924 124.924 122.134 2.790 RESID 41 (K): HA 3.713 3.713 3.935 -0.222 RESID 41 (K): CA 57.650 57.650 60.568 -2.917 RESID 41 (K): CB 29.363 29.363 32.103 -2.740 RESID 42 (D): N 116.255 116.255 119.557 -3.302 RESID 42 (D): HA 4.343 4.343 4.398 -0.055 RESID 42 (D): CA 53.841 53.841 57.680 -3.839 RESID 42 (D): CB 37.703 37.703 40.548 -2.845 RESID 43 (L): N 119.134 119.134 119.515 -0.381 RESID 43 (L): HA 4.320 4.320 3.956 0.364 RESID 43 (L): CA 52.423 52.423 57.856 -5.433 RESID 43 (L): CB 40.023 40.023 41.313 -1.290 RESID 44 (Q): N 119.455 119.455 117.995 1.460 RESID 44 (Q): HA 3.466 3.466 3.915 -0.449 RESID 44 (Q): CA 57.437 57.437 58.847 -1.411 RESID 44 (Q): CB 25.394 25.394 28.659 -3.265 RESID 45 (S): N 110.605 110.605 113.686 -3.081 RESID 45 (S): HA 4.211 4.211 4.463 -0.252 RESID 45 (S): CA 57.621 57.621 59.827 -2.206 RESID 45 (S): CB 60.094 60.094 63.481 -3.387 RESID 46 (S): N 115.075 115.075 115.149 -0.074 RESID 46 (S): HA 4.473 4.473 4.587 -0.114 RESID 46 (S): CA 55.739 55.739 58.067 -2.328 RESID 46 (S): CB 61.628 61.628 63.943 -2.315 RESID 47 (L): N 124.984 124.984 124.548 0.436 RESID 47 (L): HA 4.334 4.334 4.144 0.190 RESID 47 (L): CA 52.040 52.040 55.602 -3.562 RESID 47 (L): CB 39.810 39.810 42.370 -2.560 RESID 48 (T): N 111.152 111.152 114.531 -3.379 RESID 48 (T): HA 4.665 4.665 4.562 0.103 RESID 48 (T): CA 56.718 56.718 60.666 -3.948 RESID 48 (T): CB 69.103 69.103 69.804 -0.701 RESID 49 (E): N 124.552 124.552 125.942 -1.390 RESID 49 (E): HA 3.194 3.194 4.291 -1.097 RESID 49 (E): CA 56.770 56.770 59.613 -2.843 RESID 49 (E): CB 26.148 26.148 29.512 -3.365 RESID 50 (E): N 118.615 118.615 119.456 -0.841 RESID 50 (E): HA 4.000 4.000 4.020 -0.020 RESID 50 (E): CA 57.357 57.357 59.251 -1.894 RESID 50 (E): CB 26.511 26.511 29.185 -2.674 RESID 51 (S): N 116.380 116.380 113.580 2.800 RESID 51 (S): HA 4.256 4.256 4.359 -0.103 RESID 51 (S): CA 58.825 58.825 61.770 -2.945 RESID 51 (S): CB 59.884 59.884 63.469 -3.585 RESID 52 (Y): N 125.611 125.611 119.060 6.551 RESID 52 (Y): CB 36.647 36.647 38.905 -2.258 RESID 53 (D): N 119.653 119.653 120.769 -1.116 RESID 53 (D): HA 4.115 4.115 3.922 0.193 RESID 53 (D): CA 54.553 54.553 57.668 -3.115 RESID 53 (D): CB 37.477 37.477 40.589 -3.111 RESID 54 (S): N 114.883 114.883 115.199 -0.316 RESID 54 (S): HA 3.946 3.946 4.109 -0.163 RESID 54 (S): CA 59.741 59.741 61.592 -1.851 RESID 54 (S): CB 59.750 59.750 62.956 -3.206 RESID 55 (Y): N 123.933 123.933 124.661 -0.728 RESID 55 (Y): HA 4.361 4.361 4.322 0.039 RESID 55 (Y): CA 57.213 57.213 60.621 -3.408 RESID 55 (Y): CB 34.024 34.024 38.120 -4.096 RESID 56 (L): N 119.758 119.758 118.368 1.390 RESID 56 (L): HA 3.252 3.252 3.412 -0.160 RESID 56 (L): CA 54.681 54.681 57.358 -2.677 RESID 56 (L): CB 38.151 38.151 41.122 -2.971 RESID 57 (K): N 118.487 118.487 117.803 0.684 RESID 57 (K): HA 3.852 3.852 4.017 -0.165 RESID 57 (K): CA 56.090 56.090 58.521 -2.431 RESID 57 (K): CB 29.683 29.683 31.724 -2.041 RESID 58 (I): N 120.887 120.887 118.077 2.810 RESID 58 (I): HA 3.591 3.591 3.820 -0.229 RESID 58 (I): CA 61.366 61.366 63.677 -2.311 RESID 58 (I): CB 35.144 35.144 38.023 -2.878 RESID 59 (L): N 122.273 122.273 122.263 0.010 RESID 59 (L): HA 3.437 3.437 3.633 -0.196 RESID 59 (L): CA 54.847 54.847 58.387 -3.540 RESID 59 (L): CB 39.071 39.071 41.381 -2.310 RESID 60 (E): N 118.591 118.591 115.603 2.988 RESID 60 (E): HA 3.810 3.810 3.973 -0.163 RESID 60 (E): CA 56.156 56.156 58.507 -2.351 RESID 60 (E): CB 26.820 26.820 29.764 -2.944 RESID 61 (K): N 115.698 115.698 114.151 1.547 RESID 61 (K): HA 4.029 4.029 4.439 -0.410 RESID 61 (K): CA 54.164 54.164 55.820 -1.656 RESID 61 (K): CB 29.581 29.581 32.425 -2.844 RESID 62 (Q): N 114.863 114.863 118.197 -3.334 RESID 62 (Q): HA 3.851 3.851 4.368 -0.517 RESID 62 (Q): CA 52.258 52.258 55.903 -3.645 RESID 62 (Q): CB 25.186 25.186 30.266 -5.080 RESID 63 (G): N 101.724 101.724 106.136 -4.412 RESID 63 (G): CA 41.815 41.815 44.433 -2.618 RESID 64 (E): N 118.731 118.731 121.381 -2.650 RESID 64 (E): HA 4.137 4.137 4.768 -0.631 RESID 64 (E): CA 54.598 54.598 54.451 0.147 RESID 64 (E): CB 28.312 28.312 31.853 -3.541 RESID 65 (F): N 123.366 123.366 125.231 -1.865 RESID 65 (F): HA 3.825 3.825 3.813 0.012 RESID 65 (F): CA 57.419 57.419 58.007 -0.588 RESID 65 (F): CB 36.666 36.666 39.066 -2.400 RESID 66 (K): N 125.336 125.336 126.595 -1.259 RESID 66 (K): HA 4.168 4.168 4.069 0.099 RESID 66 (K): CA 53.226 53.226 55.888 -2.662 RESID 66 (K): CB 30.293 30.293 34.383 -4.090 RESID 67 (E): N 112.076 112.076 117.583 -5.507 RESID 67 (E): HA 4.069 4.069 4.162 -0.093 RESID 67 (E): CA 52.907 52.907 56.057 -3.151 RESID 67 (E): CB 29.378 29.378 32.016 -2.638 RESID 68 (F): N 118.706 118.706 118.667 0.039 RESID 68 (F): CB 38.408 38.408 41.328 -2.920 RESID 69 (G): N 112.889 112.889 110.367 2.522 RESID 69 (G): CA 41.353 41.353 45.221 -3.868 RESID 70 (K): N 122.409 122.409 120.353 2.056 RESID 70 (K): HA 4.085 4.085 4.549 -0.464 RESID 70 (K): CA 54.418 54.418 55.709 -1.291 RESID 70 (K): CB 31.197 31.197 34.860 -3.663 RESID 71 (C): N 118.509 118.509 124.410 -5.901 RESID 71 (C): HA 5.332 5.332 5.064 0.268 RESID 71 (C): CA 54.655 54.655 57.364 -2.709 RESID 71 (C): CB 28.223 28.223 28.142 0.081 RESID 72 (T): N 120.129 120.129 121.410 -1.281 RESID 72 (T): HA 4.272 4.272 4.301 -0.029 RESID 72 (T): CA 58.652 58.652 62.522 -3.870 RESID 72 (T): CB 68.199 68.199 69.740 -1.541 RESID 73 (Y): N 122.772 122.772 123.582 -0.810 RESID 73 (Y): HA 5.034 5.034 5.255 -0.221 RESID 73 (Y): CA 55.497 55.497 56.926 -1.429 RESID 73 (Y): CB 38.271 38.271 41.041 -2.770 RESID 74 (L): N 117.980 117.980 116.658 1.322 RESID 74 (L): HA 4.466 4.466 5.043 -0.577 RESID 74 (L): CA 51.805 51.805 53.497 -1.692 RESID 74 (L): CB 42.030 42.030 45.715 -3.685 RESID 75 (G): N 105.257 105.257 104.873 0.384 RESID 75 (G): CA 42.799 42.799 44.741 -1.942 RESID 76 (Q): N 119.071 119.071 117.472 1.599 RESID 76 (Q): HA 4.938 4.938 5.042 -0.104 RESID 76 (Q): CA 52.495 52.495 54.781 -2.285 RESID 76 (Q): CB 30.498 30.498 33.575 -3.078 RESID 77 (I): N 123.550 123.550 121.785 1.765 RESID 77 (I): HA 4.992 4.992 5.130 -0.138 RESID 77 (I): CA 57.239 57.239 60.273 -3.034 RESID 77 (I): CB 36.664 36.664 39.715 -3.051 RESID 78 (K): N 127.532 127.532 129.137 -1.605 RESID 78 (K): HA 4.585 4.585 4.232 0.353 RESID 78 (K): CA 52.768 52.768 59.072 -6.304 RESID 78 (K): CB 32.536 32.536 33.047 -0.511 RESID 79 (D): N 128.019 128.019 115.205 12.814 RESID 79 (D): HA 4.168 4.168 4.768 -0.600 RESID 79 (D): CA 53.258 53.258 55.006 -1.748 RESID 79 (D): CB 36.826 36.826 43.050 -6.224 RESID 80 (N): N 110.608 110.608 116.921 -6.313 RESID 80 (N): HA 4.168 4.168 4.718 -0.550 RESID 80 (N): CA 51.912 51.912 53.130 -1.218 RESID 80 (N): CB 35.506 35.506 39.347 -3.841 RESID 81 (K): N 121.116 121.116 121.311 -0.195 RESID 81 (K): HA 4.482 4.482 4.447 0.035 RESID 81 (K): CA 52.353 52.353 54.714 -2.361 RESID 81 (K): CB 32.119 32.119 34.511 -2.392 RESID 82 (K): N 119.259 119.259 122.722 -3.463 RESID 82 (K): HA 4.765 4.765 5.307 -0.542 RESID 82 (K): CA 52.722 52.722 55.234 -2.512 RESID 82 (K): CB 32.934 32.934 35.315 -2.381 RESID 83 (Y): N 118.176 118.176 119.677 -1.501 RESID 83 (Y): HA 5.275 5.275 4.901 0.374 RESID 83 (Y): CA 53.383 53.383 56.888 -3.505 RESID 83 (Y): CB 38.026 38.026 43.363 -5.337 RESID 84 (G): N 111.686 111.686 108.047 3.639 RESID 84 (G): CA 41.219 41.219 42.966 -1.747 RESID 85 (G): N 111.232 111.232 109.253 1.979 RESID 85 (G): CA 42.272 42.272 43.288 -1.016 RESID 86 (V): N 115.256 115.256 120.991 -5.735 RESID 86 (V): HA 5.127 5.127 5.265 -0.138 RESID 86 (V): CA 55.741 55.741 59.350 -3.609 RESID 86 (V): CB 33.129 33.129 35.544 -2.415 RESID 87 (I): N 125.124 125.124 129.634 -4.510 RESID 87 (I): HA 5.206 5.206 4.734 0.472 RESID 87 (I): CA 57.168 57.168 60.320 -3.152 RESID 87 (I): CB 36.590 36.590 38.045 -1.455 RESID 88 (I): N 128.056 128.056 128.896 -0.840 RESID 88 (I): HA 5.146 5.146 4.602 0.544 RESID 88 (I): CA 55.356 55.356 59.260 -3.904 RESID 88 (I): CB 39.847 39.847 40.288 -0.441 RESID 89 (V): N 128.326 128.326 129.617 -1.291 RESID 89 (V): HA 4.387 4.387 4.860 -0.473 RESID 89 (V): CA 59.839 59.839 61.297 -1.458 RESID 89 (V): CB 30.295 30.295 32.977 -2.683 RESID 90 (V): N 128.738 128.738 129.005 -0.267 RESID 90 (V): HA 4.207 4.207 4.907 -0.700 RESID 90 (V): CA 59.722 59.722 60.241 -0.519 RESID 90 (V): CB 31.537 31.537 34.336 -2.799 RESID 91 (K): N 126.004 126.004 130.612 -4.608 RESID 91 (K): HA 4.629 4.629 4.679 -0.050 RESID 91 (K): CA 52.972 52.972 55.304 -2.332 RESID 91 (K): CB 30.789 30.789 32.776 -1.987 RESID 92 (Y): N 123.932 123.932 126.061 -2.129 RESID 92 (Y): HA 4.940 4.940 4.808 0.132 RESID 92 (Y): CA 53.905 53.905 57.492 -3.587 RESID 92 (Y): CB 39.331 39.331 39.889 -0.558 RESID 93 (E): N 122.195 122.195 118.797 3.398 RESID 93 (E): HA 3.834 3.834 4.117 -0.283 RESID 93 (E): CA 57.465 57.465 59.074 -1.609 RESID 93 (E): CB 28.695 28.695 29.962 -1.266 RESID 94 (E): N 110.219 110.219 115.663 -5.444 RESID 94 (E): HA 4.440 4.440 4.529 -0.089 RESID 94 (E): CA 52.555 52.555 56.814 -4.259 RESID 94 (E): CB 26.861 26.861 32.941 -6.080 RESID 95 (G): N 106.566 106.566 108.014 -1.448 RESID 95 (G): CA 42.542 42.542 44.163 -1.621 RESID 96 (N): N 116.707 116.707 117.953 -1.246 RESID 96 (N): HA 5.720 5.720 6.147 -0.427 RESID 96 (N): CA 49.003 49.003 52.330 -3.327 RESID 96 (N): CB 37.602 37.602 42.622 -5.020 RESID 97 (V): N 122.002 122.002 123.009 -1.007 RESID 97 (V): HA 4.117 4.117 4.231 -0.114 RESID 97 (V): CA 58.404 58.404 60.879 -2.475 RESID 97 (V): CB 33.456 33.456 33.594 -0.138 RESID 98 (N): N 124.376 124.376 126.772 -2.396 RESID 98 (N): HA 5.135 5.135 5.025 0.110 RESID 98 (N): CA 48.630 48.630 52.743 -4.113 RESID 98 (N): CB 36.031 36.031 37.624 -1.593 RESID 99 (Y): N 123.932 123.932 123.657 0.275 RESID 99 (Y): HA 4.640 4.640 4.363 0.277 RESID 99 (Y): CA 55.468 55.468 58.954 -3.486 RESID 99 (Y): CB 38.122 38.122 37.837 0.285 RESID 100 (S): N 115.327 115.327 120.493 -5.166 RESID 100 (S): HA 5.242 5.242 4.563 0.679 RESID 100 (S): CA 53.767 53.767 59.174 -5.407 RESID 100 (S): CB 60.649 60.649 62.144 -1.495 RESID 101 (L): N 130.521 130.521 126.690 3.831 RESID 101 (L): HA 4.978 4.978 4.607 0.371 RESID 101 (L): CA 51.756 51.756 53.887 -2.131 RESID 101 (L): CB 42.765 42.765 43.514 -0.749 RESID 102 (A): N 121.373 121.373 125.090 -3.717 RESID 102 (A): HA 4.994 4.994 5.091 -0.097 RESID 102 (A): CA 48.505 48.505 50.239 -1.734 RESID 102 (A): CB 19.355 19.355 22.744 -3.389 RESID 103 (Y): N 120.633 120.633 120.031 0.602 RESID 103 (Y): HA 5.311 5.311 5.729 -0.418 RESID 103 (Y): CA 55.519 55.519 55.399 0.120 RESID 103 (Y): CB 42.037 42.037 41.292 0.745 RESID 104 (D): N 118.129 118.129 119.395 -1.266 RESID 104 (D): HA 5.163 5.163 5.004 0.159 RESID 104 (D): CA 49.372 49.372 51.826 -2.454 RESID 104 (D): CB 39.054 39.054 43.994 -4.940 RESID 105 (E): N 115.031 115.031 118.532 -3.501 RESID 105 (E): HA 3.624 3.624 4.221 -0.597 RESID 105 (E): CA 55.976 55.976 58.303 -2.327 RESID 105 (E): CB 27.111 27.111 29.761 -2.650 RESID 106 (D): N 119.038 119.038 118.208 0.830 RESID 107 (M): N 111.995 111.995 114.340 -2.345 RESID 107 (M): HA 4.343 4.343 4.041 0.302 RESID 107 (M): CA 51.671 51.671 55.994 -4.323 RESID 107 (M): CB 21.629 21.629 31.290 -9.661 RESID 108 (N): N 117.079 117.079 115.070 2.009 RESID 108 (N): HA 5.111 5.111 4.881 0.230 RESID 108 (N): CA 49.519 49.519 51.544 -2.025 RESID 108 (N): CB 37.221 37.221 39.129 -1.908 RESID 109 (L): N 122.211 122.211 122.030 0.181 RESID 109 (L): HA 4.020 4.020 4.249 -0.229 RESID 109 (L): CA 52.898 52.898 56.191 -3.293 RESID 109 (L): CB 40.774 40.774 41.387 -0.613 RESID 110 (V): N 109.806 109.806 124.914 -15.108 RESID 110 (V): HA 4.551 4.551 4.374 0.177 RESID 110 (V): CA 57.276 57.276 61.641 -4.365 RESID 110 (V): CB 30.242 30.242 33.526 -3.284 RESID 111 (S): N 113.487 113.487 113.780 -0.293 RESID 111 (S): HA 4.476 4.476 4.774 -0.298 RESID 111 (S): CA 55.637 55.637 57.867 -2.230 RESID 111 (S): CB 61.288 61.288 64.833 -3.545 RESID 112 (F): N 126.988 126.988 127.293 -0.305 RESID 112 (F): HA 4.991 4.991 5.048 -0.057 RESID 112 (F): CA 55.305 55.305 56.847 -1.542 RESID 112 (F): CB 40.128 40.128 41.618 -1.490 RESID 113 (T): N 120.333 120.333 120.166 0.167 RESID 113 (T): HA 4.775 4.775 4.173 0.602 RESID 113 (T): CA 57.888 57.888 59.715 -1.827 RESID 113 (T): CB 69.193 69.193 71.466 -2.273 N HA C CA CB H RESID 3 (I): -1.602 -0.071 ----- -1.360 -2.520 ----- RESID 4 (L): -0.543 0.034 ----- -2.795 -1.696 ----- RESID 5 (K): 0.496 0.136 ----- -2.852 -2.546 ----- RESID 6 (E): 1.527 -0.422 ----- -3.014 -1.962 ----- RESID 7 (L): -3.253 -0.179 ----- -3.125 -1.903 ----- RESID 8 (P): ----- -0.029 ----- -3.265 -3.249 ----- RESID 9 (E): 2.365 -0.232 ----- -1.837 -2.581 ----- RESID 10 (G): 0.388 ----- ----- -2.630 ----- ----- RESID 11 (F): 0.037 -0.192 ----- -2.275 -1.373 ----- RESID 12 (D): 0.951 0.068 ----- -3.687 -0.958 ----- RESID 13 (K): 1.353 -0.033 ----- -1.456 -2.057 ----- RESID 14 (E): -0.256 -0.116 ----- -2.843 -3.335 ----- RESID 15 (T): 0.285 -0.213 ----- -2.869 -3.201 ----- RESID 16 (V): -1.187 -0.030 ----- -2.457 -2.760 ----- RESID 17 (R): -0.122 -0.210 ----- -1.963 -2.806 ----- RESID 18 (K): -2.242 -0.140 ----- -2.713 -2.407 ----- RESID 19 (Q): 2.484 -0.302 ----- -3.654 -1.763 ----- RESID 20 (A): 0.416 0.005 ----- -2.588 -2.166 ----- RESID 21 (M): -3.222 -0.384 ----- -2.461 -1.601 ----- RESID 22 (E): -0.223 -0.101 ----- -2.665 -2.332 ----- RESID 23 (D): 2.739 0.212 ----- -1.970 -3.417 ----- RESID 24 (I): 4.509 0.273 ----- -1.554 -2.554 ----- RESID 25 (E): 1.285 -0.023 ----- -1.462 -3.606 ----- RESID 26 (I): 3.381 -0.111 ----- -1.865 -2.685 ----- RESID 27 (A): -0.903 ----- ----- ----- ----- ----- RESID 28 (Q): -3.211 ----- ----- ----- -2.533 ----- RESID 29 (S): 2.901 -0.246 ----- -0.481 -1.665 ----- RESID 30 (K): -7.908 0.381 ----- -1.218 -4.294 ----- RESID 31 (D): 2.315 0.510 ----- -3.775 -3.431 ----- RESID 32 (Y): 5.679 -1.321 ----- -2.459 -2.920 ----- RESID 33 (E): -4.061 -0.824 ----- -2.645 -2.515 ----- RESID 34 (S): 1.283 -0.284 ----- -1.959 -3.575 ----- RESID 35 (W): 2.237 ----- ----- -1.003 -3.869 ----- RESID 36 (K): -2.770 -0.708 ----- -4.060 -2.732 ----- RESID 37 (S): -3.020 -0.268 ----- -3.033 -2.372 ----- RESID 38 (R): 1.325 -0.085 ----- -4.774 -4.610 ----- RESID 39 (F): -0.522 -0.103 ----- -3.561 -3.134 ----- RESID 40 (T): 1.588 -0.409 ----- -1.494 -4.873 ----- RESID 41 (K): 2.790 -0.222 ----- -2.917 -2.740 ----- RESID 42 (D): -3.302 -0.055 ----- -3.839 -2.845 ----- RESID 43 (L): -0.381 0.364 ----- -5.433 -1.290 ----- RESID 44 (Q): 1.460 -0.449 ----- -1.411 -3.265 ----- RESID 45 (S): -3.081 -0.252 ----- -2.206 -3.387 ----- RESID 46 (S): -0.074 -0.114 ----- -2.328 -2.315 ----- RESID 47 (L): 0.436 0.190 ----- -3.562 -2.560 ----- RESID 48 (T): -3.379 0.103 ----- -3.948 -0.701 ----- RESID 49 (E): -1.390 -1.097 ----- -2.843 -3.365 ----- RESID 50 (E): -0.841 -0.020 ----- -1.894 -2.674 ----- RESID 51 (S): 2.800 -0.103 ----- -2.945 -3.585 ----- RESID 52 (Y): 6.551 ----- ----- ----- -2.258 ----- RESID 53 (D): -1.116 0.193 ----- -3.115 -3.111 ----- RESID 54 (S): -0.316 -0.163 ----- -1.851 -3.206 ----- RESID 55 (Y): -0.728 0.039 ----- -3.408 -4.096 ----- RESID 56 (L): 1.390 -0.160 ----- -2.677 -2.971 ----- RESID 57 (K): 0.684 -0.165 ----- -2.431 -2.041 ----- RESID 58 (I): 2.810 -0.229 ----- -2.311 -2.878 ----- RESID 59 (L): 0.010 -0.196 ----- -3.540 -2.310 ----- RESID 60 (E): 2.988 -0.163 ----- -2.351 -2.944 ----- RESID 61 (K): 1.547 -0.410 ----- -1.656 -2.844 ----- RESID 62 (Q): -3.334 -0.517 ----- -3.645 -5.080 ----- RESID 63 (G): -4.412 ----- ----- -2.618 ----- ----- RESID 64 (E): -2.650 -0.631 ----- 0.147 -3.541 ----- RESID 65 (F): -1.865 0.012 ----- -0.588 -2.400 ----- RESID 66 (K): -1.259 0.099 ----- -2.662 -4.090 ----- RESID 67 (E): -5.507 -0.093 ----- -3.151 -2.638 ----- RESID 68 (F): 0.039 ----- ----- ----- -2.920 ----- RESID 69 (G): 2.522 ----- ----- -3.868 ----- ----- RESID 70 (K): 2.056 -0.464 ----- -1.291 -3.663 ----- RESID 71 (C): -5.901 0.268 ----- -2.709 0.081 ----- RESID 72 (T): -1.281 -0.029 ----- -3.870 -1.541 ----- RESID 73 (Y): -0.810 -0.221 ----- -1.429 -2.770 ----- RESID 74 (L): 1.322 -0.577 ----- -1.692 -3.685 ----- RESID 75 (G): 0.384 ----- ----- -1.942 ----- ----- RESID 76 (Q): 1.599 -0.104 ----- -2.285 -3.078 ----- RESID 77 (I): 1.765 -0.138 ----- -3.034 -3.051 ----- RESID 78 (K): -1.605 0.353 ----- -6.304 -0.511 ----- RESID 79 (D): 12.814 -0.600 ----- -1.748 -6.224 ----- RESID 80 (N): -6.313 -0.550 ----- -1.218 -3.841 ----- RESID 81 (K): -0.195 0.035 ----- -2.361 -2.392 ----- RESID 82 (K): -3.463 -0.542 ----- -2.512 -2.381 ----- RESID 83 (Y): -1.501 0.374 ----- -3.505 -5.337 ----- RESID 84 (G): 3.639 ----- ----- -1.747 ----- ----- RESID 85 (G): 1.979 ----- ----- -1.016 ----- ----- RESID 86 (V): -5.735 -0.138 ----- -3.609 -2.415 ----- RESID 87 (I): -4.510 0.472 ----- -3.152 -1.455 ----- RESID 88 (I): -0.840 0.544 ----- -3.904 -0.441 ----- RESID 89 (V): -1.291 -0.473 ----- -1.458 -2.683 ----- RESID 90 (V): -0.267 -0.700 ----- -0.519 -2.799 ----- RESID 91 (K): -4.608 -0.050 ----- -2.332 -1.987 ----- RESID 92 (Y): -2.129 0.132 ----- -3.587 -0.558 ----- RESID 93 (E): 3.398 -0.283 ----- -1.609 -1.266 ----- RESID 94 (E): -5.444 -0.089 ----- -4.259 -6.080 ----- RESID 95 (G): -1.448 ----- ----- -1.621 ----- ----- RESID 96 (N): -1.246 -0.427 ----- -3.327 -5.020 ----- RESID 97 (V): -1.007 -0.114 ----- -2.475 -0.138 ----- RESID 98 (N): -2.396 0.110 ----- -4.113 -1.593 ----- RESID 99 (Y): 0.275 0.277 ----- -3.486 0.285 ----- RESID 100 (S): -5.166 0.679 ----- -5.407 -1.495 ----- RESID 101 (L): 3.831 0.371 ----- -2.131 -0.749 ----- RESID 102 (A): -3.717 -0.097 ----- -1.734 -3.389 ----- RESID 103 (Y): 0.602 -0.418 ----- 0.120 0.745 ----- RESID 104 (D): -1.266 0.159 ----- -2.454 -4.940 ----- RESID 105 (E): -3.501 -0.597 ----- -2.327 -2.650 ----- RESID 106 (D): 0.830 ----- ----- ----- ----- ----- RESID 107 (M): -2.345 0.302 ----- -4.323 -9.661 ----- RESID 108 (N): 2.009 0.230 ----- -2.025 -1.908 ----- RESID 109 (L): 0.181 -0.229 ----- -3.293 -0.613 ----- RESID 110 (V): -15.108 0.177 ----- -4.365 -3.284 ----- RESID 111 (S): -0.293 -0.298 ----- -2.230 -3.545 ----- RESID 112 (F): -0.305 -0.057 ----- -1.542 -1.490 ----- RESID 113 (T): 0.167 0.602 ----- -1.827 -2.273 ----- DATA CS_STAT_INFO N RMS: 3.275 ppm Count: 110 Average Difference: 0.454 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 106 Average Difference: 0.095 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.818 ppm Count: 107 Average Difference: 2.587 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 3.051 ppm Count: 103 Average Difference: 2.692 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.573 -0.127 RESID 2 (E): CA 53.359 53.359 55.142 -1.783 RESID 2 (E): CB 29.108 29.108 32.838 -3.730 RESID 3 (I): N 123.144 123.144 125.003 -1.859 RESID 3 (I): HA 4.358 4.358 4.455 -0.097 RESID 3 (I): CA 57.727 57.727 59.104 -1.377 RESID 3 (I): CB 35.665 35.665 36.776 -1.111 RESID 4 (L): N 127.461 127.461 127.983 -0.522 RESID 4 (L): HA 4.554 4.554 4.460 0.094 RESID 4 (L): CA 51.011 51.011 55.110 -4.099 RESID 4 (L): CB 41.209 41.209 42.882 -1.673 RESID 5 (K): N 121.611 121.611 116.683 4.928 RESID 5 (K): HA 4.436 4.436 4.331 0.105 RESID 5 (K): CA 53.150 53.150 56.232 -3.082 RESID 5 (K): CB 29.359 29.359 32.074 -2.715 RESID 6 (E): N 115.825 115.825 115.016 0.809 RESID 6 (E): HA 4.269 4.269 4.679 -0.410 RESID 6 (E): CA 51.331 51.331 54.923 -3.592 RESID 6 (E): CB 29.583 29.583 31.359 -1.776 RESID 7 (L): N 118.967 118.967 122.128 -3.161 RESID 7 (L): HA 4.311 4.311 4.631 -0.320 RESID 7 (L): CA 50.182 50.182 53.255 -3.072 RESID 7 (L): CB 39.422 39.422 41.349 -1.927 RESID 8 (P): HA 4.432 4.432 4.529 -0.097 RESID 8 (P): CA 59.119 59.119 62.508 -3.389 RESID 8 (P): CB 29.306 29.306 32.155 -2.849 RESID 9 (E): N 121.059 121.059 117.071 3.988 RESID 9 (E): HA 4.033 4.033 4.202 -0.169 RESID 9 (E): CA 55.281 55.281 55.999 -0.718 RESID 9 (E): CB 26.864 26.864 29.355 -2.491 RESID 10 (G): N 112.279 112.279 107.992 4.287 RESID 10 (G): CA 42.029 42.029 45.364 -3.335 RESID 11 (F): N 117.612 117.612 119.694 -2.082 RESID 11 (F): HA 4.660 4.660 4.804 -0.144 RESID 11 (F): CA 54.280 54.280 56.298 -2.018 RESID 11 (F): CB 39.721 39.721 40.598 -0.877 RESID 12 (D): N 121.568 121.568 120.186 1.382 RESID 12 (D): HA 4.875 4.875 4.792 0.083 RESID 12 (D): CA 49.676 49.676 53.690 -4.014 RESID 12 (D): CB 42.307 42.307 43.109 -0.802 RESID 13 (K): N 125.770 125.770 124.499 1.271 RESID 13 (K): HA 3.294 3.294 3.511 -0.217 RESID 13 (K): CA 58.046 58.046 58.772 -0.725 RESID 13 (K): CB 30.216 30.216 32.293 -2.077 RESID 14 (E): N 118.590 118.590 118.500 0.090 RESID 14 (E): HA 4.090 4.090 4.276 -0.186 RESID 14 (E): CA 56.364 56.364 58.962 -2.598 RESID 14 (E): CB 26.479 26.479 29.376 -2.897 RESID 15 (T): N 118.372 118.372 118.253 0.119 RESID 15 (T): HA 3.737 3.737 4.169 -0.432 RESID 15 (T): CA 63.974 63.974 66.899 -2.925 RESID 15 (T): CB 65.565 65.565 68.724 -3.159 RESID 16 (V): N 121.083 121.083 121.251 -0.168 RESID 16 (V): HA 3.329 3.329 4.062 -0.733 RESID 16 (V): CA 64.214 64.214 66.168 -1.954 RESID 16 (V): CB 29.011 29.011 31.443 -2.432 RESID 17 (R): N 119.409 119.409 119.505 -0.096 RESID 17 (R): HA 3.737 3.737 3.971 -0.234 RESID 17 (R): CA 58.049 58.049 59.774 -1.725 RESID 17 (R): CB 27.401 27.401 30.162 -2.761 RESID 18 (K): N 116.168 116.168 119.071 -2.903 RESID 18 (K): HA 3.800 3.800 3.972 -0.172 RESID 18 (K): CA 57.031 57.031 58.781 -1.750 RESID 18 (K): CB 29.801 29.801 31.869 -2.068 RESID 19 (Q): N 120.008 120.008 118.642 1.366 RESID 19 (Q): HA 3.767 3.767 4.018 -0.251 RESID 19 (Q): CA 54.492 54.492 58.870 -4.378 RESID 19 (Q): CB 26.490 26.490 28.407 -1.917 RESID 20 (A): N 122.405 122.405 119.750 2.655 RESID 20 (A): HA 4.404 4.404 4.368 0.036 RESID 20 (A): CA 52.036 52.036 54.063 -2.027 RESID 20 (A): CB 16.407 16.407 18.308 -1.901 RESID 21 (M): N 115.042 115.042 118.383 -3.341 RESID 21 (M): HA 3.354 3.354 3.732 -0.378 RESID 21 (M): CA 56.861 56.861 59.200 -2.339 RESID 21 (M): CB 30.538 30.538 32.294 -1.756 RESID 22 (E): N 118.882 118.882 120.044 -1.162 RESID 22 (E): HA 3.923 3.923 4.252 -0.329 RESID 22 (E): CA 56.675 56.675 58.997 -2.322 RESID 22 (E): CB 26.613 26.613 29.396 -2.783 RESID 23 (D): N 122.549 122.549 119.070 3.479 RESID 23 (D): HA 4.658 4.658 4.544 0.114 RESID 23 (D): CA 55.053 55.053 57.594 -2.541 RESID 23 (D): CB 37.479 37.479 40.447 -2.968 RESID 24 (I): N 123.580 123.580 119.543 4.037 RESID 24 (I): HA 3.678 3.678 3.514 0.164 RESID 24 (I): CA 63.201 63.201 64.337 -1.136 RESID 24 (I): CB 35.138 35.138 37.932 -2.794 RESID 25 (E): N 120.591 120.591 120.200 0.391 RESID 25 (E): HA 3.885 3.885 3.806 0.079 RESID 25 (E): CA 57.824 57.824 59.593 -1.769 RESID 25 (E): CB 25.883 25.883 29.634 -3.751 RESID 26 (I): N 121.350 121.350 117.423 3.927 RESID 26 (I): HA 3.718 3.718 3.901 -0.183 RESID 26 (I): CA 62.881 62.881 63.612 -0.731 RESID 26 (I): CB 35.324 35.324 37.963 -2.639 RESID 27 (A): N 120.204 120.204 121.399 -1.195 RESID 28 (Q): N 114.627 114.627 117.930 -3.303 RESID 28 (Q): CB 26.380 26.380 29.125 -2.745 RESID 29 (S): N 115.031 115.031 111.963 3.068 RESID 29 (S): HA 4.260 4.260 4.391 -0.131 RESID 29 (S): CA 57.768 57.768 58.231 -0.463 RESID 29 (S): CB 61.367 61.367 62.888 -1.521 RESID 30 (K): N 112.834 112.834 118.599 -5.765 RESID 30 (K): HA 4.228 4.228 3.780 0.448 RESID 30 (K): CA 56.103 56.103 57.062 -0.959 RESID 30 (K): CB 26.478 26.478 29.829 -3.351 RESID 31 (D): N 121.067 121.067 118.622 2.445 RESID 31 (D): HA 4.877 4.877 4.295 0.582 RESID 31 (D): CA 49.742 49.742 53.681 -3.939 RESID 31 (D): CB 38.652 38.652 41.519 -2.867 RESID 32 (Y): N 126.671 126.671 122.432 4.239 RESID 32 (Y): HA 3.311 3.311 4.470 -1.159 RESID 32 (Y): CA 57.951 57.951 60.166 -2.216 RESID 32 (Y): CB 36.158 36.158 39.209 -3.051 RESID 33 (E): N 115.884 115.884 118.248 -2.364 RESID 33 (E): HA 3.442 3.442 4.296 -0.854 RESID 33 (E): CA 56.757 56.757 58.523 -1.766 RESID 33 (E): CB 26.095 26.095 28.719 -2.624 RESID 34 (S): N 116.060 116.060 115.960 0.100 RESID 34 (S): HA 4.026 4.026 4.327 -0.301 RESID 34 (S): CA 58.953 58.953 61.225 -2.272 RESID 34 (S): CB 59.683 59.683 62.766 -3.083 RESID 35 (W): N 123.977 123.977 123.398 0.579 RESID 35 (W): CA 57.894 57.894 59.133 -1.239 RESID 35 (W): CB 25.531 25.531 29.186 -3.655 RESID 36 (K): N 117.633 117.633 120.290 -2.657 RESID 36 (K): HA 3.128 3.128 3.944 -0.816 RESID 36 (K): CA 55.998 55.998 59.966 -3.968 RESID 36 (K): CB 29.304 29.304 32.137 -2.833 RESID 37 (S): N 109.835 109.835 112.507 -2.672 RESID 37 (S): HA 3.989 3.989 4.288 -0.299 RESID 37 (S): CA 57.765 57.765 59.883 -2.118 RESID 37 (S): CB 60.606 60.606 62.945 -2.339 RESID 38 (R): N 119.946 119.946 119.128 0.818 RESID 38 (R): HA 4.144 4.144 4.107 0.037 RESID 38 (R): CA 51.208 51.208 55.607 -4.399 RESID 38 (R): CB 25.717 25.717 29.834 -4.117 RESID 39 (F): N 117.529 117.529 117.780 -0.251 RESID 39 (F): HA 4.855 4.855 4.936 -0.081 RESID 39 (F): CA 54.234 54.234 58.223 -3.989 RESID 39 (F): CB 37.547 37.547 40.103 -2.556 RESID 40 (T): N 113.296 113.296 113.571 -0.275 RESID 40 (T): HA 3.991 3.991 4.224 -0.233 RESID 40 (T): CA 59.704 59.704 61.547 -1.843 RESID 40 (T): CB 66.175 66.175 70.262 -4.087 RESID 41 (K): N 124.924 124.924 121.412 3.512 RESID 41 (K): HA 3.713 3.713 3.951 -0.238 RESID 41 (K): CA 57.650 57.650 60.176 -2.526 RESID 41 (K): CB 29.363 29.363 31.980 -2.617 RESID 42 (D): N 116.255 116.255 118.553 -2.298 RESID 42 (D): HA 4.343 4.343 4.470 -0.127 RESID 42 (D): CA 53.841 53.841 57.025 -3.184 RESID 42 (D): CB 37.703 37.703 40.691 -2.988 RESID 43 (L): N 119.134 119.134 119.830 -0.696 RESID 43 (L): HA 4.320 4.320 4.015 0.305 RESID 43 (L): CA 52.423 52.423 56.898 -4.476 RESID 43 (L): CB 40.023 40.023 41.859 -1.836 RESID 44 (Q): N 119.455 119.455 116.740 2.715 RESID 44 (Q): HA 3.466 3.466 4.034 -0.568 RESID 44 (Q): CA 57.437 57.437 58.318 -0.881 RESID 44 (Q): CB 25.394 25.394 28.714 -3.320 RESID 45 (S): N 110.605 110.605 112.454 -1.849 RESID 45 (S): HA 4.211 4.211 4.520 -0.309 RESID 45 (S): CA 57.621 57.621 59.485 -1.864 RESID 45 (S): CB 60.094 60.094 63.702 -3.608 RESID 46 (S): N 115.075 115.075 116.166 -1.091 RESID 46 (S): HA 4.473 4.473 4.420 0.053 RESID 46 (S): CA 55.739 55.739 58.741 -3.002 RESID 46 (S): CB 61.628 61.628 63.607 -1.979 RESID 47 (L): N 124.984 124.984 122.995 1.989 RESID 47 (L): HA 4.334 4.334 4.095 0.239 RESID 47 (L): CA 52.040 52.040 55.628 -3.588 RESID 47 (L): CB 39.810 39.810 42.136 -2.326 RESID 48 (T): N 111.152 111.152 114.626 -3.474 RESID 48 (T): HA 4.665 4.665 4.637 0.028 RESID 48 (T): CA 56.718 56.718 60.088 -3.370 RESID 48 (T): CB 69.103 69.103 71.781 -2.678 RESID 49 (E): N 124.552 124.552 122.721 1.831 RESID 49 (E): HA 3.194 3.194 4.303 -1.109 RESID 49 (E): CA 56.770 56.770 59.827 -3.057 RESID 49 (E): CB 26.148 26.148 29.273 -3.124 RESID 50 (E): N 118.615 118.615 119.283 -0.668 RESID 50 (E): HA 4.000 4.000 3.912 0.088 RESID 50 (E): CA 57.357 57.357 59.522 -2.165 RESID 50 (E): CB 26.511 26.511 29.294 -2.783 RESID 51 (S): N 116.380 116.380 115.451 0.929 RESID 51 (S): HA 4.256 4.256 4.331 -0.075 RESID 51 (S): CA 58.825 58.825 61.390 -2.565 RESID 51 (S): CB 59.884 59.884 63.119 -3.235 RESID 52 (Y): N 125.611 125.611 119.748 5.863 RESID 52 (Y): CB 36.647 36.647 39.437 -2.790 RESID 53 (D): N 119.653 119.653 120.691 -1.038 RESID 53 (D): HA 4.115 4.115 3.781 0.334 RESID 53 (D): CA 54.553 54.553 57.341 -2.788 RESID 53 (D): CB 37.477 37.477 40.656 -3.179 RESID 54 (S): N 114.883 114.883 115.865 -0.982 RESID 54 (S): HA 3.946 3.946 4.115 -0.169 RESID 54 (S): CA 59.741 59.741 61.152 -1.411 RESID 54 (S): CB 59.750 59.750 63.403 -3.653 RESID 55 (Y): N 123.933 123.933 123.107 0.826 RESID 55 (Y): HA 4.361 4.361 4.247 0.114 RESID 55 (Y): CA 57.213 57.213 60.936 -3.723 RESID 55 (Y): CB 34.024 34.024 38.184 -4.160 RESID 56 (L): N 119.758 119.758 117.565 2.193 RESID 56 (L): HA 3.252 3.252 3.574 -0.322 RESID 56 (L): CA 54.681 54.681 57.060 -2.379 RESID 56 (L): CB 38.151 38.151 41.139 -2.988 RESID 57 (K): N 118.487 118.487 118.658 -0.171 RESID 57 (K): HA 3.852 3.852 4.003 -0.151 RESID 57 (K): CA 56.090 56.090 58.766 -2.676 RESID 57 (K): CB 29.683 29.683 31.814 -2.131 RESID 58 (I): N 120.887 120.887 118.149 2.738 RESID 58 (I): HA 3.591 3.591 3.816 -0.225 RESID 58 (I): CA 61.366 61.366 63.790 -2.424 RESID 58 (I): CB 35.144 35.144 37.760 -2.616 RESID 59 (L): N 122.273 122.273 121.290 0.983 RESID 59 (L): HA 3.437 3.437 3.617 -0.180 RESID 59 (L): CA 54.847 54.847 58.188 -3.341 RESID 59 (L): CB 39.071 39.071 41.276 -2.204 RESID 60 (E): N 118.591 118.591 116.842 1.749 RESID 60 (E): HA 3.810 3.810 3.949 -0.139 RESID 60 (E): CA 56.156 56.156 58.912 -2.756 RESID 60 (E): CB 26.820 26.820 29.699 -2.879 RESID 61 (K): N 115.698 115.698 113.978 1.720 RESID 61 (K): HA 4.029 4.029 4.406 -0.377 RESID 61 (K): CA 54.164 54.164 56.468 -2.304 RESID 61 (K): CB 29.581 29.581 32.381 -2.800 RESID 62 (Q): N 114.863 114.863 118.552 -3.689 RESID 62 (Q): HA 3.851 3.851 4.308 -0.457 RESID 62 (Q): CA 52.258 52.258 55.068 -2.810 RESID 62 (Q): CB 25.186 25.186 29.251 -4.065 RESID 63 (G): N 101.724 101.724 108.762 -7.038 RESID 63 (G): CA 41.815 41.815 45.115 -3.300 RESID 64 (E): N 118.731 118.731 122.066 -3.335 RESID 64 (E): HA 4.137 4.137 4.782 -0.645 RESID 64 (E): CA 54.598 54.598 53.768 0.830 RESID 64 (E): CB 28.312 28.312 32.526 -4.213 RESID 65 (F): N 123.366 123.366 124.899 -1.533 RESID 65 (F): HA 3.825 3.825 3.675 0.150 RESID 65 (F): CA 57.419 57.419 58.492 -1.073 RESID 65 (F): CB 36.666 36.666 38.762 -2.096 RESID 66 (K): N 125.336 125.336 125.315 0.021 RESID 66 (K): HA 4.168 4.168 3.979 0.189 RESID 66 (K): CA 53.226 53.226 55.596 -2.370 RESID 66 (K): CB 30.293 30.293 33.892 -3.599 RESID 67 (E): N 112.076 112.076 118.135 -6.059 RESID 67 (E): HA 4.069 4.069 4.105 -0.036 RESID 67 (E): CA 52.907 52.907 55.482 -2.575 RESID 67 (E): CB 29.378 29.378 32.289 -2.911 RESID 68 (F): N 118.706 118.706 121.064 -2.358 RESID 68 (F): CB 38.408 38.408 40.745 -2.337 RESID 69 (G): N 112.889 112.889 110.979 1.910 RESID 69 (G): CA 41.353 41.353 44.425 -3.072 RESID 70 (K): N 122.409 122.409 119.893 2.516 RESID 70 (K): HA 4.085 4.085 4.349 -0.264 RESID 70 (K): CA 54.418 54.418 56.558 -2.140 RESID 70 (K): CB 31.197 31.197 33.532 -2.335 RESID 71 (C): N 118.509 118.509 124.803 -6.294 RESID 71 (C): HA 5.332 5.332 5.248 0.084 RESID 71 (C): CA 54.655 54.655 55.913 -1.258 RESID 71 (C): CB 28.223 28.223 26.913 1.310 RESID 72 (T): N 120.129 120.129 121.418 -1.289 RESID 72 (T): HA 4.272 4.272 4.263 0.009 RESID 72 (T): CA 58.652 58.652 62.593 -3.941 RESID 72 (T): CB 68.199 68.199 69.530 -1.331 RESID 73 (Y): N 122.772 122.772 124.027 -1.255 RESID 73 (Y): HA 5.034 5.034 5.244 -0.210 RESID 73 (Y): CA 55.497 55.497 56.778 -1.281 RESID 73 (Y): CB 38.271 38.271 40.989 -2.718 RESID 74 (L): N 117.980 117.980 118.545 -0.565 RESID 74 (L): HA 4.466 4.466 5.324 -0.858 RESID 74 (L): CA 51.805 51.805 53.029 -1.224 RESID 74 (L): CB 42.030 42.030 45.908 -3.878 RESID 75 (G): N 105.257 105.257 105.095 0.162 RESID 75 (G): CA 42.799 42.799 43.923 -1.124 RESID 76 (Q): N 119.071 119.071 116.318 2.753 RESID 76 (Q): HA 4.938 4.938 5.462 -0.524 RESID 76 (Q): CA 52.495 52.495 54.799 -2.304 RESID 76 (Q): CB 30.498 30.498 33.188 -2.690 RESID 77 (I): N 123.550 123.550 121.106 2.444 RESID 77 (I): HA 4.992 4.992 5.252 -0.260 RESID 77 (I): CA 57.239 57.239 60.550 -3.311 RESID 77 (I): CB 36.664 36.664 41.285 -4.622 RESID 78 (K): N 127.532 127.532 126.761 0.771 RESID 78 (K): HA 4.585 4.585 4.589 -0.004 RESID 78 (K): CA 52.768 52.768 55.952 -3.184 RESID 78 (K): CB 32.536 32.536 33.141 -0.605 RESID 79 (D): N 128.019 128.019 119.742 8.277 RESID 79 (D): HA 4.168 4.168 4.419 -0.251 RESID 79 (D): CA 53.258 53.258 57.056 -3.798 RESID 79 (D): CB 36.826 36.826 40.920 -4.094 RESID 80 (N): N 110.608 110.608 111.042 -0.434 RESID 80 (N): HA 4.168 4.168 4.669 -0.501 RESID 80 (N): CA 51.912 51.912 52.971 -1.059 RESID 80 (N): CB 35.506 35.506 40.110 -4.604 RESID 81 (K): N 121.116 121.116 120.790 0.326 RESID 81 (K): HA 4.482 4.482 4.429 0.053 RESID 81 (K): CA 52.353 52.353 54.563 -2.210 RESID 81 (K): CB 32.119 32.119 34.728 -2.609 RESID 82 (K): N 119.259 119.259 124.640 -5.381 RESID 82 (K): HA 4.765 4.765 4.832 -0.067 RESID 82 (K): CA 52.722 52.722 55.362 -2.640 RESID 82 (K): CB 32.934 32.934 34.894 -1.960 RESID 83 (Y): N 118.176 118.176 122.586 -4.410 RESID 83 (Y): HA 5.275 5.275 5.099 0.176 RESID 83 (Y): CA 53.383 53.383 56.617 -3.233 RESID 83 (Y): CB 38.026 38.026 43.383 -5.357 RESID 84 (G): N 111.686 111.686 107.688 3.998 RESID 84 (G): CA 41.219 41.219 42.955 -1.736 RESID 85 (G): N 111.232 111.232 109.791 1.441 RESID 85 (G): CA 42.272 42.272 42.794 -0.522 RESID 86 (V): N 115.256 115.256 122.384 -7.128 RESID 86 (V): HA 5.127 5.127 5.103 0.024 RESID 86 (V): CA 55.741 55.741 59.422 -3.681 RESID 86 (V): CB 33.129 33.129 34.818 -1.689 RESID 87 (I): N 125.124 125.124 129.936 -4.812 RESID 87 (I): HA 5.206 5.206 4.623 0.583 RESID 87 (I): CA 57.168 57.168 60.290 -3.122 RESID 87 (I): CB 36.590 36.590 38.032 -1.442 RESID 88 (I): N 128.056 128.056 128.888 -0.832 RESID 88 (I): HA 5.146 5.146 4.456 0.690 RESID 88 (I): CA 55.356 55.356 59.773 -4.417 RESID 88 (I): CB 39.847 39.847 39.219 0.628 RESID 89 (V): N 128.326 128.326 130.441 -2.115 RESID 89 (V): HA 4.387 4.387 4.019 0.368 RESID 89 (V): CA 59.839 59.839 64.537 -4.698 RESID 89 (V): CB 30.295 30.295 32.323 -2.028 RESID 90 (V): N 128.738 128.738 128.103 0.635 RESID 90 (V): HA 4.207 4.207 4.769 -0.562 RESID 90 (V): CA 59.722 59.722 61.068 -1.346 RESID 90 (V): CB 31.537 31.537 34.403 -2.866 RESID 91 (K): N 126.004 126.004 127.318 -1.314 RESID 91 (K): HA 4.629 4.629 4.662 -0.033 RESID 91 (K): CA 52.972 52.972 55.240 -2.268 RESID 91 (K): CB 30.789 30.789 31.592 -0.803 RESID 92 (Y): N 123.932 123.932 124.374 -0.442 RESID 92 (Y): HA 4.940 4.940 4.494 0.446 RESID 92 (Y): CA 53.905 53.905 59.833 -5.928 RESID 92 (Y): CB 39.331 39.331 39.461 -0.130 RESID 93 (E): N 122.195 122.195 119.628 2.567 RESID 93 (E): HA 3.834 3.834 4.091 -0.257 RESID 93 (E): CA 57.465 57.465 58.748 -1.283 RESID 93 (E): CB 28.695 28.695 30.227 -1.532 RESID 94 (E): N 110.219 110.219 115.348 -5.129 RESID 94 (E): HA 4.440 4.440 4.536 -0.096 RESID 94 (E): CA 52.555 52.555 56.119 -3.564 RESID 94 (E): CB 26.861 26.861 32.074 -5.213 RESID 95 (G): N 106.566 106.566 107.578 -1.012 RESID 95 (G): CA 42.542 42.542 45.176 -2.634 RESID 96 (N): N 116.707 116.707 119.483 -2.776 RESID 96 (N): HA 5.720 5.720 5.890 -0.170 RESID 96 (N): CA 49.003 49.003 52.785 -3.783 RESID 96 (N): CB 37.602 37.602 39.957 -2.355 RESID 97 (V): N 122.002 122.002 125.937 -3.935 RESID 97 (V): HA 4.117 4.117 4.077 0.040 RESID 97 (V): CA 58.404 58.404 61.188 -2.784 RESID 97 (V): CB 33.456 33.456 32.128 1.328 RESID 98 (N): N 124.376 124.376 126.507 -2.131 RESID 98 (N): HA 5.135 5.135 4.876 0.259 RESID 98 (N): CA 48.630 48.630 52.819 -4.189 RESID 98 (N): CB 36.031 36.031 37.695 -1.664 RESID 99 (Y): N 123.932 123.932 125.723 -1.791 RESID 99 (Y): HA 4.640 4.640 4.549 0.091 RESID 99 (Y): CA 55.468 55.468 59.052 -3.584 RESID 99 (Y): CB 38.122 38.122 38.268 -0.146 RESID 100 (S): N 115.327 115.327 120.082 -4.755 RESID 100 (S): HA 5.242 5.242 5.139 0.103 RESID 100 (S): CA 53.767 53.767 56.976 -3.209 RESID 100 (S): CB 60.649 60.649 62.940 -2.291 RESID 101 (L): N 130.521 130.521 128.888 1.633 RESID 101 (L): HA 4.978 4.978 4.907 0.071 RESID 101 (L): CA 51.756 51.756 54.051 -2.295 RESID 101 (L): CB 42.765 42.765 42.369 0.396 RESID 102 (A): N 121.373 121.373 127.259 -5.886 RESID 102 (A): HA 4.994 4.994 5.008 -0.014 RESID 102 (A): CA 48.505 48.505 49.902 -1.397 RESID 102 (A): CB 19.355 19.355 21.774 -2.419 RESID 103 (Y): N 120.633 120.633 119.749 0.884 RESID 103 (Y): HA 5.311 5.311 5.383 -0.072 RESID 103 (Y): CA 55.519 55.519 54.599 0.920 RESID 103 (Y): CB 42.037 42.037 40.398 1.639 RESID 104 (D): N 118.129 118.129 119.562 -1.433 RESID 104 (D): HA 5.163 5.163 5.053 0.110 RESID 104 (D): CA 49.372 49.372 52.181 -2.809 RESID 104 (D): CB 39.054 39.054 43.716 -4.662 RESID 105 (E): N 115.031 115.031 119.248 -4.217 RESID 105 (E): HA 3.624 3.624 4.227 -0.603 RESID 105 (E): CA 55.976 55.976 59.326 -3.350 RESID 105 (E): CB 27.111 27.111 29.741 -2.630 RESID 106 (D): N 119.038 119.038 117.456 1.582 RESID 107 (M): N 111.995 111.995 116.483 -4.488 RESID 107 (M): HA 4.343 4.343 3.987 0.356 RESID 107 (M): CA 51.671 51.671 55.759 -4.088 RESID 107 (M): CB 21.629 21.629 31.119 -9.490 RESID 108 (N): N 117.079 117.079 116.464 0.615 RESID 108 (N): HA 5.111 5.111 5.124 -0.013 RESID 108 (N): CA 49.519 49.519 51.966 -2.447 RESID 108 (N): CB 37.221 37.221 40.566 -3.345 RESID 109 (L): N 122.211 122.211 123.682 -1.471 RESID 109 (L): HA 4.020 4.020 4.137 -0.117 RESID 109 (L): CA 52.898 52.898 56.700 -3.802 RESID 109 (L): CB 40.774 40.774 41.955 -1.181 RESID 110 (V): N 109.806 109.806 125.306 -15.500 RESID 110 (V): HA 4.551 4.551 4.309 0.242 RESID 110 (V): CA 57.276 57.276 62.481 -5.205 RESID 110 (V): CB 30.242 30.242 33.738 -3.496 RESID 111 (S): N 113.487 113.487 115.246 -1.759 RESID 111 (S): HA 4.476 4.476 4.731 -0.255 RESID 111 (S): CA 55.637 55.637 58.277 -2.640 RESID 111 (S): CB 61.288 61.288 64.567 -3.279 RESID 112 (F): N 126.988 126.988 126.996 -0.008 RESID 112 (F): HA 4.991 4.991 5.892 -0.901 RESID 112 (F): CA 55.305 55.305 56.327 -1.022 RESID 112 (F): CB 40.128 40.128 42.807 -2.679 RESID 113 (T): N 120.333 120.333 120.100 0.233 RESID 113 (T): HA 4.775 4.775 4.336 0.439 RESID 113 (T): CA 57.888 57.888 60.444 -2.556 RESID 113 (T): CB 69.193 69.193 71.152 -1.959 N HA C CA CB H RESID 3 (I): -1.859 -0.097 ----- -1.377 -1.111 ----- RESID 4 (L): -0.522 0.094 ----- -4.099 -1.673 ----- RESID 5 (K): 4.928 0.105 ----- -3.082 -2.715 ----- RESID 6 (E): 0.809 -0.410 ----- -3.592 -1.776 ----- RESID 7 (L): -3.161 -0.320 ----- -3.072 -1.927 ----- RESID 8 (P): ----- -0.097 ----- -3.389 -2.849 ----- RESID 9 (E): 3.988 -0.169 ----- -0.718 -2.491 ----- RESID 10 (G): 4.287 ----- ----- -3.335 ----- ----- RESID 11 (F): -2.082 -0.144 ----- -2.018 -0.877 ----- RESID 12 (D): 1.382 0.083 ----- -4.014 -0.802 ----- RESID 13 (K): 1.271 -0.217 ----- -0.725 -2.077 ----- RESID 14 (E): 0.090 -0.186 ----- -2.598 -2.897 ----- RESID 15 (T): 0.119 -0.432 ----- -2.925 -3.159 ----- RESID 16 (V): -0.168 -0.733 ----- -1.954 -2.432 ----- RESID 17 (R): -0.096 -0.234 ----- -1.725 -2.761 ----- RESID 18 (K): -2.903 -0.172 ----- -1.750 -2.068 ----- RESID 19 (Q): 1.366 -0.251 ----- -4.378 -1.917 ----- RESID 20 (A): 2.655 0.036 ----- -2.027 -1.901 ----- RESID 21 (M): -3.341 -0.378 ----- -2.339 -1.756 ----- RESID 22 (E): -1.162 -0.329 ----- -2.322 -2.783 ----- RESID 23 (D): 3.479 0.114 ----- -2.541 -2.968 ----- RESID 24 (I): 4.037 0.164 ----- -1.136 -2.794 ----- RESID 25 (E): 0.391 0.079 ----- -1.769 -3.751 ----- RESID 26 (I): 3.927 -0.183 ----- -0.731 -2.639 ----- RESID 27 (A): -1.195 ----- ----- ----- ----- ----- RESID 28 (Q): -3.303 ----- ----- ----- -2.745 ----- RESID 29 (S): 3.068 -0.131 ----- -0.463 -1.521 ----- RESID 30 (K): -5.765 0.448 ----- -0.959 -3.351 ----- RESID 31 (D): 2.445 0.582 ----- -3.939 -2.867 ----- RESID 32 (Y): 4.239 -1.159 ----- -2.216 -3.051 ----- RESID 33 (E): -2.364 -0.854 ----- -1.766 -2.624 ----- RESID 34 (S): 0.100 -0.301 ----- -2.272 -3.083 ----- RESID 35 (W): 0.579 ----- ----- -1.239 -3.655 ----- RESID 36 (K): -2.657 -0.816 ----- -3.968 -2.833 ----- RESID 37 (S): -2.672 -0.299 ----- -2.118 -2.339 ----- RESID 38 (R): 0.818 0.037 ----- -4.399 -4.117 ----- RESID 39 (F): -0.251 -0.081 ----- -3.989 -2.556 ----- RESID 40 (T): -0.275 -0.233 ----- -1.843 -4.087 ----- RESID 41 (K): 3.512 -0.238 ----- -2.526 -2.617 ----- RESID 42 (D): -2.298 -0.127 ----- -3.184 -2.988 ----- RESID 43 (L): -0.696 0.305 ----- -4.476 -1.836 ----- RESID 44 (Q): 2.715 -0.568 ----- -0.881 -3.320 ----- RESID 45 (S): -1.849 -0.309 ----- -1.864 -3.608 ----- RESID 46 (S): -1.091 0.053 ----- -3.002 -1.979 ----- RESID 47 (L): 1.989 0.239 ----- -3.588 -2.326 ----- RESID 48 (T): -3.474 0.028 ----- -3.370 -2.678 ----- RESID 49 (E): 1.831 -1.109 ----- -3.057 -3.124 ----- RESID 50 (E): -0.668 0.088 ----- -2.165 -2.783 ----- RESID 51 (S): 0.929 -0.075 ----- -2.565 -3.235 ----- RESID 52 (Y): 5.863 ----- ----- ----- -2.790 ----- RESID 53 (D): -1.038 0.334 ----- -2.788 -3.179 ----- RESID 54 (S): -0.982 -0.169 ----- -1.411 -3.653 ----- RESID 55 (Y): 0.826 0.114 ----- -3.723 -4.160 ----- RESID 56 (L): 2.193 -0.322 ----- -2.379 -2.988 ----- RESID 57 (K): -0.171 -0.151 ----- -2.676 -2.131 ----- RESID 58 (I): 2.738 -0.225 ----- -2.424 -2.616 ----- RESID 59 (L): 0.983 -0.180 ----- -3.341 -2.204 ----- RESID 60 (E): 1.749 -0.139 ----- -2.756 -2.879 ----- RESID 61 (K): 1.720 -0.377 ----- -2.304 -2.800 ----- RESID 62 (Q): -3.689 -0.457 ----- -2.810 -4.065 ----- RESID 63 (G): -7.038 ----- ----- -3.300 ----- ----- RESID 64 (E): -3.335 -0.645 ----- 0.830 -4.213 ----- RESID 65 (F): -1.533 0.150 ----- -1.073 -2.096 ----- RESID 66 (K): 0.021 0.189 ----- -2.370 -3.599 ----- RESID 67 (E): -6.059 -0.036 ----- -2.575 -2.911 ----- RESID 68 (F): -2.358 ----- ----- ----- -2.337 ----- RESID 69 (G): 1.910 ----- ----- -3.072 ----- ----- RESID 70 (K): 2.516 -0.264 ----- -2.140 -2.335 ----- RESID 71 (C): -6.294 0.084 ----- -1.258 1.310 ----- RESID 72 (T): -1.289 0.009 ----- -3.941 -1.331 ----- RESID 73 (Y): -1.255 -0.210 ----- -1.281 -2.718 ----- RESID 74 (L): -0.565 -0.858 ----- -1.224 -3.878 ----- RESID 75 (G): 0.162 ----- ----- -1.124 ----- ----- RESID 76 (Q): 2.753 -0.524 ----- -2.304 -2.690 ----- RESID 77 (I): 2.444 -0.260 ----- -3.311 -4.622 ----- RESID 78 (K): 0.771 -0.004 ----- -3.184 -0.605 ----- RESID 79 (D): 8.277 -0.251 ----- -3.798 -4.094 ----- RESID 80 (N): -0.434 -0.501 ----- -1.059 -4.604 ----- RESID 81 (K): 0.326 0.053 ----- -2.210 -2.609 ----- RESID 82 (K): -5.381 -0.067 ----- -2.640 -1.960 ----- RESID 83 (Y): -4.410 0.176 ----- -3.233 -5.357 ----- RESID 84 (G): 3.998 ----- ----- -1.736 ----- ----- RESID 85 (G): 1.441 ----- ----- -0.522 ----- ----- RESID 86 (V): -7.128 0.024 ----- -3.681 -1.689 ----- RESID 87 (I): -4.812 0.583 ----- -3.122 -1.442 ----- RESID 88 (I): -0.832 0.690 ----- -4.417 0.628 ----- RESID 89 (V): -2.115 0.368 ----- -4.698 -2.028 ----- RESID 90 (V): 0.635 -0.562 ----- -1.346 -2.866 ----- RESID 91 (K): -1.314 -0.033 ----- -2.268 -0.803 ----- RESID 92 (Y): -0.442 0.446 ----- -5.928 -0.130 ----- RESID 93 (E): 2.567 -0.257 ----- -1.283 -1.532 ----- RESID 94 (E): -5.129 -0.096 ----- -3.564 -5.213 ----- RESID 95 (G): -1.012 ----- ----- -2.634 ----- ----- RESID 96 (N): -2.776 -0.170 ----- -3.783 -2.355 ----- RESID 97 (V): -3.935 0.040 ----- -2.784 1.328 ----- RESID 98 (N): -2.131 0.259 ----- -4.189 -1.664 ----- RESID 99 (Y): -1.791 0.091 ----- -3.584 -0.146 ----- RESID 100 (S): -4.755 0.103 ----- -3.209 -2.291 ----- RESID 101 (L): 1.633 0.071 ----- -2.295 0.396 ----- RESID 102 (A): -5.886 -0.014 ----- -1.397 -2.419 ----- RESID 103 (Y): 0.884 -0.072 ----- 0.920 1.639 ----- RESID 104 (D): -1.433 0.110 ----- -2.809 -4.662 ----- RESID 105 (E): -4.217 -0.603 ----- -3.350 -2.630 ----- RESID 106 (D): 1.582 ----- ----- ----- ----- ----- RESID 107 (M): -4.488 0.356 ----- -4.088 -9.490 ----- RESID 108 (N): 0.615 -0.013 ----- -2.447 -3.345 ----- RESID 109 (L): -1.471 -0.117 ----- -3.802 -1.181 ----- RESID 110 (V): -15.500 0.242 ----- -5.205 -3.496 ----- RESID 111 (S): -1.759 -0.255 ----- -2.640 -3.279 ----- RESID 112 (F): -0.008 -0.901 ----- -1.022 -2.679 ----- RESID 113 (T): 0.233 0.439 ----- -2.556 -1.959 ----- DATA CS_STAT_INFO N RMS: 3.273 ppm Count: 110 Average Difference: 0.535 +/- 3.244 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 106 Average Difference: 0.092 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.823 ppm Count: 107 Average Difference: 2.557 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 2.930 ppm Count: 103 Average Difference: 2.549 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.504 -0.058 RESID 2 (E): CA 53.359 53.359 55.894 -2.535 RESID 2 (E): CB 29.108 29.108 32.605 -3.497 RESID 3 (I): N 123.144 123.144 124.492 -1.348 RESID 3 (I): HA 4.358 4.358 4.460 -0.102 RESID 3 (I): CA 57.727 57.727 59.148 -1.421 RESID 3 (I): CB 35.665 35.665 37.665 -2.000 RESID 4 (L): N 127.461 127.461 126.041 1.420 RESID 4 (L): HA 4.554 4.554 4.525 0.029 RESID 4 (L): CA 51.011 51.011 54.063 -3.052 RESID 4 (L): CB 41.209 41.209 42.613 -1.404 RESID 5 (K): N 121.611 121.611 119.839 1.772 RESID 5 (K): HA 4.436 4.436 4.308 0.128 RESID 5 (K): CA 53.150 53.150 56.547 -3.397 RESID 5 (K): CB 29.359 29.359 31.590 -2.231 RESID 6 (E): N 115.825 115.825 115.181 0.644 RESID 6 (E): HA 4.269 4.269 4.611 -0.342 RESID 6 (E): CA 51.331 51.331 54.192 -2.861 RESID 6 (E): CB 29.583 29.583 31.936 -2.353 RESID 7 (L): N 118.967 118.967 122.594 -3.627 RESID 7 (L): HA 4.311 4.311 4.597 -0.286 RESID 7 (L): CA 50.182 50.182 53.203 -3.021 RESID 7 (L): CB 39.422 39.422 41.426 -2.004 RESID 8 (P): HA 4.432 4.432 4.629 -0.197 RESID 8 (P): CA 59.119 59.119 61.944 -2.825 RESID 8 (P): CB 29.306 29.306 32.610 -3.304 RESID 9 (E): N 121.059 121.059 119.137 1.922 RESID 9 (E): HA 4.033 4.033 4.182 -0.149 RESID 9 (E): CA 55.281 55.281 58.225 -2.945 RESID 9 (E): CB 26.864 26.864 29.547 -2.683 RESID 10 (G): N 112.279 112.279 110.116 2.163 RESID 10 (G): CA 42.029 42.029 44.232 -2.203 RESID 11 (F): N 117.612 117.612 119.288 -1.676 RESID 11 (F): HA 4.660 4.660 4.819 -0.159 RESID 11 (F): CA 54.280 54.280 56.365 -2.085 RESID 11 (F): CB 39.721 39.721 40.571 -0.850 RESID 12 (D): N 121.568 121.568 121.365 0.203 RESID 12 (D): HA 4.875 4.875 4.846 0.029 RESID 12 (D): CA 49.676 49.676 53.054 -3.378 RESID 12 (D): CB 42.307 42.307 42.262 0.045 RESID 13 (K): N 125.770 125.770 125.493 0.277 RESID 13 (K): HA 3.294 3.294 3.204 0.090 RESID 13 (K): CA 58.046 58.046 59.829 -1.783 RESID 13 (K): CB 30.216 30.216 32.230 -2.014 RESID 14 (E): N 118.590 118.590 117.336 1.254 RESID 14 (E): HA 4.090 4.090 4.313 -0.223 RESID 14 (E): CA 56.364 56.364 58.746 -2.382 RESID 14 (E): CB 26.479 26.479 29.816 -3.337 RESID 15 (T): N 118.372 118.372 117.739 0.633 RESID 15 (T): HA 3.737 3.737 4.089 -0.352 RESID 15 (T): CA 63.974 63.974 67.124 -3.150 RESID 15 (T): CB 65.565 65.565 68.579 -3.014 RESID 16 (V): N 121.083 121.083 122.979 -1.896 RESID 16 (V): HA 3.329 3.329 3.981 -0.652 RESID 16 (V): CA 64.214 64.214 66.290 -2.076 RESID 16 (V): CB 29.011 29.011 31.671 -2.660 RESID 17 (R): N 119.409 119.409 120.454 -1.045 RESID 17 (R): HA 3.737 3.737 4.035 -0.298 RESID 17 (R): CA 58.049 58.049 59.830 -1.781 RESID 17 (R): CB 27.401 27.401 30.140 -2.739 RESID 18 (K): N 116.168 116.168 119.580 -3.412 RESID 18 (K): HA 3.800 3.800 4.095 -0.295 RESID 18 (K): CA 57.031 57.031 58.487 -1.456 RESID 18 (K): CB 29.801 29.801 32.310 -2.509 RESID 19 (Q): N 120.008 120.008 118.474 1.534 RESID 19 (Q): HA 3.767 3.767 4.269 -0.502 RESID 19 (Q): CA 54.492 54.492 55.167 -0.675 RESID 19 (Q): CB 26.490 26.490 26.689 -0.199 RESID 20 (A): N 122.405 122.405 121.774 0.631 RESID 20 (A): HA 4.404 4.404 4.360 0.044 RESID 20 (A): CA 52.036 52.036 53.670 -1.634 RESID 20 (A): CB 16.407 16.407 19.115 -2.708 RESID 21 (M): N 115.042 115.042 120.253 -5.211 RESID 21 (M): HA 3.354 3.354 3.384 -0.030 RESID 21 (M): CA 56.861 56.861 60.368 -3.507 RESID 21 (M): CB 30.538 30.538 32.481 -1.943 RESID 22 (E): N 118.882 118.882 119.280 -0.398 RESID 22 (E): HA 3.923 3.923 3.956 -0.033 RESID 22 (E): CA 56.675 56.675 59.874 -3.199 RESID 22 (E): CB 26.613 26.613 29.288 -2.675 RESID 23 (D): N 122.549 122.549 119.242 3.307 RESID 23 (D): HA 4.658 4.658 4.468 0.190 RESID 23 (D): CA 55.053 55.053 57.553 -2.500 RESID 23 (D): CB 37.479 37.479 40.105 -2.626 RESID 24 (I): N 123.580 123.580 120.319 3.261 RESID 24 (I): HA 3.678 3.678 3.636 0.042 RESID 24 (I): CA 63.201 63.201 64.864 -1.663 RESID 24 (I): CB 35.138 35.138 37.986 -2.848 RESID 25 (E): N 120.591 120.591 120.788 -0.197 RESID 25 (E): HA 3.885 3.885 3.863 0.022 RESID 25 (E): CA 57.824 57.824 59.736 -1.912 RESID 25 (E): CB 25.883 25.883 29.751 -3.868 RESID 26 (I): N 121.350 121.350 118.015 3.335 RESID 26 (I): HA 3.718 3.718 3.803 -0.085 RESID 26 (I): CA 62.881 62.881 64.938 -2.057 RESID 26 (I): CB 35.324 35.324 37.849 -2.526 RESID 27 (A): N 120.204 120.204 122.319 -2.115 RESID 28 (Q): N 114.627 114.627 117.811 -3.184 RESID 28 (Q): CB 26.380 26.380 29.048 -2.668 RESID 29 (S): N 115.031 115.031 112.548 2.483 RESID 29 (S): HA 4.260 4.260 4.399 -0.139 RESID 29 (S): CA 57.768 57.768 58.276 -0.508 RESID 29 (S): CB 61.367 61.367 63.219 -1.852 RESID 30 (K): N 112.834 112.834 118.248 -5.414 RESID 30 (K): HA 4.228 4.228 3.824 0.404 RESID 30 (K): CA 56.103 56.103 56.630 -0.527 RESID 30 (K): CB 26.478 26.478 29.368 -2.890 RESID 31 (D): N 121.067 121.067 121.040 0.027 RESID 31 (D): HA 4.877 4.877 4.266 0.611 RESID 31 (D): CA 49.742 49.742 54.323 -4.581 RESID 31 (D): CB 38.652 38.652 42.326 -3.674 RESID 32 (Y): N 126.671 126.671 122.031 4.640 RESID 32 (Y): HA 3.311 3.311 4.424 -1.113 RESID 32 (Y): CA 57.951 57.951 60.149 -2.198 RESID 32 (Y): CB 36.158 36.158 38.918 -2.760 RESID 33 (E): N 115.884 115.884 120.046 -4.162 RESID 33 (E): HA 3.442 3.442 4.102 -0.660 RESID 33 (E): CA 56.757 56.757 59.483 -2.726 RESID 33 (E): CB 26.095 26.095 28.999 -2.904 RESID 34 (S): N 116.060 116.060 113.754 2.306 RESID 34 (S): HA 4.026 4.026 4.250 -0.224 RESID 34 (S): CA 58.953 58.953 60.831 -1.878 RESID 34 (S): CB 59.683 59.683 63.164 -3.481 RESID 35 (W): N 123.977 123.977 122.386 1.591 RESID 35 (W): CA 57.894 57.894 59.031 -1.137 RESID 35 (W): CB 25.531 25.531 29.295 -3.764 RESID 36 (K): N 117.633 117.633 119.909 -2.276 RESID 36 (K): HA 3.128 3.128 4.004 -0.876 RESID 36 (K): CA 55.998 55.998 60.046 -4.048 RESID 36 (K): CB 29.304 29.304 32.123 -2.819 RESID 37 (S): N 109.835 109.835 112.588 -2.753 RESID 37 (S): HA 3.989 3.989 4.200 -0.211 RESID 37 (S): CA 57.765 57.765 60.924 -3.159 RESID 37 (S): CB 60.606 60.606 62.463 -1.857 RESID 38 (R): N 119.946 119.946 118.386 1.560 RESID 38 (R): HA 4.144 4.144 4.076 0.068 RESID 38 (R): CA 51.208 51.208 55.905 -4.697 RESID 38 (R): CB 25.717 25.717 30.122 -4.405 RESID 39 (F): N 117.529 117.529 117.470 0.059 RESID 39 (F): HA 4.855 4.855 4.905 -0.050 RESID 39 (F): CA 54.234 54.234 57.664 -3.430 RESID 39 (F): CB 37.547 37.547 40.039 -2.492 RESID 40 (T): N 113.296 113.296 111.548 1.748 RESID 40 (T): HA 3.991 3.991 4.405 -0.414 RESID 40 (T): CA 59.704 59.704 60.810 -1.106 RESID 40 (T): CB 66.175 66.175 70.902 -4.727 RESID 41 (K): N 124.924 124.924 121.664 3.260 RESID 41 (K): HA 3.713 3.713 3.912 -0.199 RESID 41 (K): CA 57.650 57.650 60.934 -3.284 RESID 41 (K): CB 29.363 29.363 32.072 -2.709 RESID 42 (D): N 116.255 116.255 118.579 -2.324 RESID 42 (D): HA 4.343 4.343 4.402 -0.059 RESID 42 (D): CA 53.841 53.841 57.048 -3.207 RESID 42 (D): CB 37.703 37.703 40.664 -2.961 RESID 43 (L): N 119.134 119.134 119.232 -0.098 RESID 43 (L): HA 4.320 4.320 4.042 0.278 RESID 43 (L): CA 52.423 52.423 57.370 -4.947 RESID 43 (L): CB 40.023 40.023 41.887 -1.864 RESID 44 (Q): N 119.455 119.455 119.369 0.086 RESID 44 (Q): HA 3.466 3.466 3.944 -0.478 RESID 44 (Q): CA 57.437 57.437 59.325 -1.888 RESID 44 (Q): CB 25.394 25.394 28.648 -3.254 RESID 45 (S): N 110.605 110.605 114.521 -3.916 RESID 45 (S): HA 4.211 4.211 4.444 -0.233 RESID 45 (S): CA 57.621 57.621 59.684 -2.063 RESID 45 (S): CB 60.094 60.094 63.342 -3.248 RESID 46 (S): N 115.075 115.075 115.296 -0.221 RESID 46 (S): HA 4.473 4.473 4.628 -0.155 RESID 46 (S): CA 55.739 55.739 57.753 -2.014 RESID 46 (S): CB 61.628 61.628 64.023 -2.395 RESID 47 (L): N 124.984 124.984 124.373 0.611 RESID 47 (L): HA 4.334 4.334 4.187 0.147 RESID 47 (L): CA 52.040 52.040 55.639 -3.599 RESID 47 (L): CB 39.810 39.810 42.510 -2.700 RESID 48 (T): N 111.152 111.152 114.452 -3.300 RESID 48 (T): HA 4.665 4.665 4.454 0.211 RESID 48 (T): CA 56.718 56.718 61.053 -4.335 RESID 48 (T): CB 69.103 69.103 69.290 -0.187 RESID 49 (E): N 124.552 124.552 127.018 -2.466 RESID 49 (E): HA 3.194 3.194 4.285 -1.091 RESID 49 (E): CA 56.770 56.770 60.341 -3.571 RESID 49 (E): CB 26.148 26.148 29.357 -3.208 RESID 50 (E): N 118.615 118.615 118.524 0.091 RESID 50 (E): HA 4.000 4.000 4.028 -0.028 RESID 50 (E): CA 57.357 57.357 59.164 -1.808 RESID 50 (E): CB 26.511 26.511 29.307 -2.796 RESID 51 (S): N 116.380 116.380 113.782 2.598 RESID 51 (S): HA 4.256 4.256 4.508 -0.252 RESID 51 (S): CA 58.825 58.825 60.124 -1.299 RESID 51 (S): CB 59.884 59.884 63.425 -3.541 RESID 52 (Y): N 125.611 125.611 114.691 10.920 RESID 52 (Y): CB 36.647 36.647 40.059 -3.412 RESID 53 (D): N 119.653 119.653 120.406 -0.753 RESID 53 (D): HA 4.115 4.115 3.976 0.139 RESID 53 (D): CA 54.553 54.553 56.069 -1.516 RESID 53 (D): CB 37.477 37.477 41.629 -4.152 RESID 54 (S): N 114.883 114.883 116.519 -1.636 RESID 54 (S): HA 3.946 3.946 4.128 -0.182 RESID 54 (S): CA 59.741 59.741 61.404 -1.663 RESID 54 (S): CB 59.750 59.750 63.276 -3.526 RESID 55 (Y): N 123.933 123.933 118.981 4.952 RESID 55 (Y): HA 4.361 4.361 4.413 -0.052 RESID 55 (Y): CA 57.213 57.213 58.239 -1.026 RESID 55 (Y): CB 34.024 34.024 37.080 -3.056 RESID 56 (L): N 119.758 119.758 120.932 -1.174 RESID 56 (L): HA 3.252 3.252 3.873 -0.621 RESID 56 (L): CA 54.681 54.681 57.408 -2.727 RESID 56 (L): CB 38.151 38.151 41.070 -2.919 RESID 57 (K): N 118.487 118.487 118.981 -0.494 RESID 57 (K): HA 3.852 3.852 4.031 -0.179 RESID 57 (K): CA 56.090 56.090 58.951 -2.861 RESID 57 (K): CB 29.683 29.683 31.812 -2.129 RESID 58 (I): N 120.887 120.887 118.357 2.530 RESID 58 (I): HA 3.591 3.591 3.918 -0.327 RESID 58 (I): CA 61.366 61.366 63.468 -2.102 RESID 58 (I): CB 35.144 35.144 37.902 -2.758 RESID 59 (L): N 122.273 122.273 122.437 -0.164 RESID 59 (L): HA 3.437 3.437 3.752 -0.315 RESID 59 (L): CA 54.847 54.847 58.658 -3.811 RESID 59 (L): CB 39.071 39.071 41.808 -2.737 RESID 60 (E): N 118.591 118.591 116.050 2.541 RESID 60 (E): HA 3.810 3.810 4.088 -0.278 RESID 60 (E): CA 56.156 56.156 58.511 -2.354 RESID 60 (E): CB 26.820 26.820 29.690 -2.870 RESID 61 (K): N 115.698 115.698 116.485 -0.787 RESID 61 (K): HA 4.029 4.029 4.359 -0.330 RESID 61 (K): CA 54.164 54.164 56.388 -2.224 RESID 61 (K): CB 29.581 29.581 32.555 -2.974 RESID 62 (Q): N 114.863 114.863 118.490 -3.627 RESID 62 (Q): HA 3.851 3.851 4.321 -0.470 RESID 62 (Q): CA 52.258 52.258 55.298 -3.041 RESID 62 (Q): CB 25.186 25.186 28.939 -3.753 RESID 63 (G): N 101.724 101.724 107.816 -6.092 RESID 63 (G): CA 41.815 41.815 45.085 -3.270 RESID 64 (E): N 118.731 118.731 120.305 -1.574 RESID 64 (E): HA 4.137 4.137 4.858 -0.721 RESID 64 (E): CA 54.598 54.598 54.164 0.434 RESID 64 (E): CB 28.312 28.312 33.505 -5.193 RESID 65 (F): N 123.366 123.366 122.381 0.985 RESID 65 (F): HA 3.825 3.825 4.006 -0.181 RESID 65 (F): CA 57.419 57.419 58.365 -0.946 RESID 65 (F): CB 36.666 36.666 39.007 -2.341 RESID 66 (K): N 125.336 125.336 126.557 -1.221 RESID 66 (K): HA 4.168 4.168 4.069 0.099 RESID 66 (K): CA 53.226 53.226 55.924 -2.698 RESID 66 (K): CB 30.293 30.293 33.989 -3.696 RESID 67 (E): N 112.076 112.076 117.201 -5.125 RESID 67 (E): HA 4.069 4.069 4.237 -0.168 RESID 67 (E): CA 52.907 52.907 55.459 -2.552 RESID 67 (E): CB 29.378 29.378 32.596 -3.217 RESID 68 (F): N 118.706 118.706 119.368 -0.662 RESID 68 (F): CB 38.408 38.408 41.250 -2.842 RESID 69 (G): N 112.889 112.889 110.053 2.836 RESID 69 (G): CA 41.353 41.353 45.311 -3.958 RESID 70 (K): N 122.409 122.409 119.650 2.759 RESID 70 (K): HA 4.085 4.085 4.517 -0.432 RESID 70 (K): CA 54.418 54.418 55.338 -0.920 RESID 70 (K): CB 31.197 31.197 35.071 -3.874 RESID 71 (C): N 118.509 118.509 124.697 -6.188 RESID 71 (C): HA 5.332 5.332 5.323 0.009 RESID 71 (C): CA 54.655 54.655 57.093 -2.438 RESID 71 (C): CB 28.223 28.223 28.489 -0.266 RESID 72 (T): N 120.129 120.129 122.300 -2.171 RESID 72 (T): HA 4.272 4.272 4.285 -0.013 RESID 72 (T): CA 58.652 58.652 62.113 -3.461 RESID 72 (T): CB 68.199 68.199 69.343 -1.143 RESID 73 (Y): N 122.772 122.772 126.991 -4.219 RESID 73 (Y): HA 5.034 5.034 4.883 0.151 RESID 73 (Y): CA 55.497 55.497 58.007 -2.510 RESID 73 (Y): CB 38.271 38.271 39.153 -0.882 RESID 74 (L): N 117.980 117.980 120.263 -2.283 RESID 74 (L): HA 4.466 4.466 4.614 -0.148 RESID 74 (L): CA 51.805 51.805 53.747 -1.942 RESID 74 (L): CB 42.030 42.030 46.150 -4.120 RESID 75 (G): N 105.257 105.257 107.063 -1.806 RESID 75 (G): CA 42.799 42.799 44.688 -1.889 RESID 76 (Q): N 119.071 119.071 116.799 2.272 RESID 76 (Q): HA 4.938 4.938 5.039 -0.101 RESID 76 (Q): CA 52.495 52.495 54.541 -2.046 RESID 76 (Q): CB 30.498 30.498 32.218 -1.720 RESID 77 (I): N 123.550 123.550 120.966 2.584 RESID 77 (I): HA 4.992 4.992 5.101 -0.109 RESID 77 (I): CA 57.239 57.239 60.465 -3.226 RESID 77 (I): CB 36.664 36.664 40.961 -4.297 RESID 78 (K): N 127.532 127.532 126.919 0.613 RESID 78 (K): HA 4.585 4.585 4.208 0.377 RESID 78 (K): CA 52.768 52.768 58.963 -6.195 RESID 78 (K): CB 32.536 32.536 33.513 -0.977 RESID 79 (D): N 128.019 128.019 116.923 11.096 RESID 79 (D): HA 4.168 4.168 4.577 -0.409 RESID 79 (D): CA 53.258 53.258 55.757 -2.499 RESID 79 (D): CB 36.826 36.826 40.670 -3.844 RESID 80 (N): N 110.608 110.608 117.253 -6.645 RESID 80 (N): HA 4.168 4.168 4.741 -0.573 RESID 80 (N): CA 51.912 51.912 53.288 -1.376 RESID 80 (N): CB 35.506 35.506 39.445 -3.939 RESID 81 (K): N 121.116 121.116 121.202 -0.086 RESID 81 (K): HA 4.482 4.482 4.486 -0.004 RESID 81 (K): CA 52.353 52.353 54.758 -2.405 RESID 81 (K): CB 32.119 32.119 34.204 -2.085 RESID 82 (K): N 119.259 119.259 124.761 -5.502 RESID 82 (K): HA 4.765 4.765 5.138 -0.373 RESID 82 (K): CA 52.722 52.722 55.188 -2.466 RESID 82 (K): CB 32.934 32.934 35.794 -2.860 RESID 83 (Y): N 118.176 118.176 121.686 -3.510 RESID 83 (Y): HA 5.275 5.275 5.204 0.071 RESID 83 (Y): CA 53.383 53.383 56.591 -3.208 RESID 83 (Y): CB 38.026 38.026 43.046 -5.020 RESID 84 (G): N 111.686 111.686 108.265 3.421 RESID 84 (G): CA 41.219 41.219 42.915 -1.696 RESID 85 (G): N 111.232 111.232 110.024 1.208 RESID 85 (G): CA 42.272 42.272 42.791 -0.519 RESID 86 (V): N 115.256 115.256 121.118 -5.862 RESID 86 (V): HA 5.127 5.127 4.824 0.303 RESID 86 (V): CA 55.741 55.741 60.435 -4.694 RESID 86 (V): CB 33.129 33.129 34.800 -1.671 RESID 87 (I): N 125.124 125.124 130.401 -5.277 RESID 87 (I): HA 5.206 5.206 4.409 0.797 RESID 87 (I): CA 57.168 57.168 60.972 -3.804 RESID 87 (I): CB 36.590 36.590 37.201 -0.611 RESID 88 (I): N 128.056 128.056 129.018 -0.962 RESID 88 (I): HA 5.146 5.146 4.410 0.736 RESID 88 (I): CA 55.356 55.356 59.949 -4.593 RESID 88 (I): CB 39.847 39.847 38.488 1.359 RESID 89 (V): N 128.326 128.326 130.638 -2.312 RESID 89 (V): HA 4.387 4.387 4.698 -0.311 RESID 89 (V): CA 59.839 59.839 63.562 -3.723 RESID 89 (V): CB 30.295 30.295 32.850 -2.555 RESID 90 (V): N 128.738 128.738 126.924 1.814 RESID 90 (V): HA 4.207 4.207 4.849 -0.642 RESID 90 (V): CA 59.722 59.722 60.142 -0.420 RESID 90 (V): CB 31.537 31.537 35.378 -3.841 RESID 91 (K): N 126.004 126.004 129.286 -3.282 RESID 91 (K): HA 4.629 4.629 4.633 -0.004 RESID 91 (K): CA 52.972 52.972 55.488 -2.516 RESID 91 (K): CB 30.789 30.789 32.078 -1.289 RESID 92 (Y): N 123.932 123.932 124.541 -0.609 RESID 92 (Y): HA 4.940 4.940 4.892 0.048 RESID 92 (Y): CA 53.905 53.905 57.548 -3.643 RESID 92 (Y): CB 39.331 39.331 39.950 -0.619 RESID 93 (E): N 122.195 122.195 120.282 1.913 RESID 93 (E): HA 3.834 3.834 4.127 -0.293 RESID 93 (E): CA 57.465 57.465 58.983 -1.518 RESID 93 (E): CB 28.695 28.695 30.061 -1.366 RESID 94 (E): N 110.219 110.219 115.828 -5.609 RESID 94 (E): HA 4.440 4.440 4.561 -0.121 RESID 94 (E): CA 52.555 52.555 55.964 -3.409 RESID 94 (E): CB 26.861 26.861 31.556 -4.696 RESID 95 (G): N 106.566 106.566 107.479 -0.913 RESID 95 (G): CA 42.542 42.542 45.342 -2.800 RESID 96 (N): N 116.707 116.707 119.941 -3.234 RESID 96 (N): HA 5.720 5.720 6.145 -0.425 RESID 96 (N): CA 49.003 49.003 52.683 -3.680 RESID 96 (N): CB 37.602 37.602 41.178 -3.576 RESID 97 (V): N 122.002 122.002 123.541 -1.539 RESID 97 (V): HA 4.117 4.117 4.174 -0.057 RESID 97 (V): CA 58.404 58.404 60.783 -2.379 RESID 97 (V): CB 33.456 33.456 34.047 -0.591 RESID 98 (N): N 124.376 124.376 124.928 -0.552 RESID 98 (N): HA 5.135 5.135 4.930 0.205 RESID 98 (N): CA 48.630 48.630 52.483 -3.853 RESID 98 (N): CB 36.031 36.031 38.264 -2.233 RESID 99 (Y): N 123.932 123.932 124.606 -0.674 RESID 99 (Y): HA 4.640 4.640 4.724 -0.084 RESID 99 (Y): CA 55.468 55.468 57.809 -2.341 RESID 99 (Y): CB 38.122 38.122 37.754 0.368 RESID 100 (S): N 115.327 115.327 120.734 -5.407 RESID 100 (S): HA 5.242 5.242 4.526 0.717 RESID 100 (S): CA 53.767 53.767 58.734 -4.967 RESID 100 (S): CB 60.649 60.649 62.224 -1.575 RESID 101 (L): N 130.521 130.521 127.613 2.908 RESID 101 (L): HA 4.978 4.978 4.943 0.035 RESID 101 (L): CA 51.756 51.756 53.897 -2.141 RESID 101 (L): CB 42.765 42.765 43.134 -0.369 RESID 102 (A): N 121.373 121.373 126.561 -5.188 RESID 102 (A): HA 4.994 4.994 5.214 -0.220 RESID 102 (A): CA 48.505 48.505 50.237 -1.732 RESID 102 (A): CB 19.355 19.355 22.817 -3.462 RESID 103 (Y): N 120.633 120.633 119.586 1.047 RESID 103 (Y): HA 5.311 5.311 5.630 -0.319 RESID 103 (Y): CA 55.519 55.519 54.231 1.288 RESID 103 (Y): CB 42.037 42.037 40.840 1.197 RESID 104 (D): N 118.129 118.129 118.283 -0.154 RESID 104 (D): HA 5.163 5.163 4.730 0.433 RESID 104 (D): CA 49.372 49.372 52.319 -2.947 RESID 104 (D): CB 39.054 39.054 41.778 -2.724 RESID 105 (E): N 115.031 115.031 119.042 -4.011 RESID 105 (E): HA 3.624 3.624 4.204 -0.580 RESID 105 (E): CA 55.976 55.976 59.003 -3.027 RESID 105 (E): CB 27.111 27.111 29.528 -2.417 RESID 106 (D): N 119.038 119.038 118.356 0.682 RESID 107 (M): N 111.995 111.995 118.143 -6.148 RESID 107 (M): HA 4.343 4.343 3.873 0.470 RESID 107 (M): CA 51.671 51.671 55.910 -4.239 RESID 107 (M): CB 21.629 21.629 30.533 -8.904 RESID 108 (N): N 117.079 117.079 116.401 0.678 RESID 108 (N): HA 5.111 5.111 5.169 -0.058 RESID 108 (N): CA 49.519 49.519 52.206 -2.688 RESID 108 (N): CB 37.221 37.221 41.084 -3.862 RESID 109 (L): N 122.211 122.211 124.154 -1.943 RESID 109 (L): HA 4.020 4.020 4.426 -0.406 RESID 109 (L): CA 52.898 52.898 56.783 -3.885 RESID 109 (L): CB 40.774 40.774 42.169 -1.395 RESID 110 (V): N 109.806 109.806 125.945 -16.139 RESID 110 (V): HA 4.551 4.551 4.421 0.130 RESID 110 (V): CA 57.276 57.276 62.516 -5.240 RESID 110 (V): CB 30.242 30.242 33.692 -3.450 RESID 111 (S): N 113.487 113.487 115.415 -1.928 RESID 111 (S): HA 4.476 4.476 4.727 -0.251 RESID 111 (S): CA 55.637 55.637 58.280 -2.643 RESID 111 (S): CB 61.288 61.288 65.107 -3.819 RESID 112 (F): N 126.988 126.988 126.557 0.431 RESID 112 (F): HA 4.991 4.991 5.346 -0.355 RESID 112 (F): CA 55.305 55.305 56.683 -1.378 RESID 112 (F): CB 40.128 40.128 42.619 -2.491 RESID 113 (T): N 120.333 120.333 120.788 -0.455 RESID 113 (T): HA 4.775 4.775 4.472 0.303 RESID 113 (T): CA 57.888 57.888 60.803 -2.915 RESID 113 (T): CB 69.193 69.193 71.490 -2.296 N HA C CA CB H RESID 3 (I): -1.348 -0.102 ----- -1.421 -2.000 ----- RESID 4 (L): 1.420 0.029 ----- -3.052 -1.404 ----- RESID 5 (K): 1.772 0.128 ----- -3.397 -2.231 ----- RESID 6 (E): 0.644 -0.342 ----- -2.861 -2.353 ----- RESID 7 (L): -3.627 -0.286 ----- -3.021 -2.004 ----- RESID 8 (P): ----- -0.197 ----- -2.825 -3.304 ----- RESID 9 (E): 1.922 -0.149 ----- -2.945 -2.683 ----- RESID 10 (G): 2.163 ----- ----- -2.203 ----- ----- RESID 11 (F): -1.676 -0.159 ----- -2.085 -0.850 ----- RESID 12 (D): 0.203 0.029 ----- -3.378 0.045 ----- RESID 13 (K): 0.277 0.090 ----- -1.783 -2.014 ----- RESID 14 (E): 1.254 -0.223 ----- -2.382 -3.337 ----- RESID 15 (T): 0.633 -0.352 ----- -3.150 -3.014 ----- RESID 16 (V): -1.896 -0.652 ----- -2.076 -2.660 ----- RESID 17 (R): -1.045 -0.298 ----- -1.781 -2.739 ----- RESID 18 (K): -3.412 -0.295 ----- -1.456 -2.509 ----- RESID 19 (Q): 1.534 -0.502 ----- -0.675 -0.199 ----- RESID 20 (A): 0.631 0.044 ----- -1.634 -2.708 ----- RESID 21 (M): -5.211 -0.030 ----- -3.507 -1.943 ----- RESID 22 (E): -0.398 -0.033 ----- -3.199 -2.675 ----- RESID 23 (D): 3.307 0.190 ----- -2.500 -2.626 ----- RESID 24 (I): 3.261 0.042 ----- -1.663 -2.848 ----- RESID 25 (E): -0.197 0.022 ----- -1.912 -3.868 ----- RESID 26 (I): 3.335 -0.085 ----- -2.057 -2.526 ----- RESID 27 (A): -2.115 ----- ----- ----- ----- ----- RESID 28 (Q): -3.184 ----- ----- ----- -2.668 ----- RESID 29 (S): 2.483 -0.139 ----- -0.508 -1.852 ----- RESID 30 (K): -5.414 0.404 ----- -0.527 -2.890 ----- RESID 31 (D): 0.027 0.611 ----- -4.581 -3.674 ----- RESID 32 (Y): 4.640 -1.113 ----- -2.198 -2.760 ----- RESID 33 (E): -4.162 -0.660 ----- -2.726 -2.904 ----- RESID 34 (S): 2.306 -0.224 ----- -1.878 -3.481 ----- RESID 35 (W): 1.591 ----- ----- -1.137 -3.764 ----- RESID 36 (K): -2.276 -0.876 ----- -4.048 -2.819 ----- RESID 37 (S): -2.753 -0.211 ----- -3.159 -1.857 ----- RESID 38 (R): 1.560 0.068 ----- -4.697 -4.405 ----- RESID 39 (F): 0.059 -0.050 ----- -3.430 -2.492 ----- RESID 40 (T): 1.748 -0.414 ----- -1.106 -4.727 ----- RESID 41 (K): 3.260 -0.199 ----- -3.284 -2.709 ----- RESID 42 (D): -2.324 -0.059 ----- -3.207 -2.961 ----- RESID 43 (L): -0.098 0.278 ----- -4.947 -1.864 ----- RESID 44 (Q): 0.086 -0.478 ----- -1.888 -3.254 ----- RESID 45 (S): -3.916 -0.233 ----- -2.063 -3.248 ----- RESID 46 (S): -0.221 -0.155 ----- -2.014 -2.395 ----- RESID 47 (L): 0.611 0.147 ----- -3.599 -2.700 ----- RESID 48 (T): -3.300 0.211 ----- -4.335 -0.187 ----- RESID 49 (E): -2.466 -1.091 ----- -3.571 -3.208 ----- RESID 50 (E): 0.091 -0.028 ----- -1.808 -2.796 ----- RESID 51 (S): 2.598 -0.252 ----- -1.299 -3.541 ----- RESID 52 (Y): 10.920 ----- ----- ----- -3.412 ----- RESID 53 (D): -0.753 0.139 ----- -1.516 -4.152 ----- RESID 54 (S): -1.636 -0.182 ----- -1.663 -3.526 ----- RESID 55 (Y): 4.952 -0.052 ----- -1.026 -3.056 ----- RESID 56 (L): -1.174 -0.621 ----- -2.727 -2.919 ----- RESID 57 (K): -0.494 -0.179 ----- -2.861 -2.129 ----- RESID 58 (I): 2.530 -0.327 ----- -2.102 -2.758 ----- RESID 59 (L): -0.164 -0.315 ----- -3.811 -2.737 ----- RESID 60 (E): 2.541 -0.278 ----- -2.354 -2.870 ----- RESID 61 (K): -0.787 -0.330 ----- -2.224 -2.974 ----- RESID 62 (Q): -3.627 -0.470 ----- -3.041 -3.753 ----- RESID 63 (G): -6.092 ----- ----- -3.270 ----- ----- RESID 64 (E): -1.574 -0.721 ----- 0.434 -5.193 ----- RESID 65 (F): 0.985 -0.181 ----- -0.946 -2.341 ----- RESID 66 (K): -1.221 0.099 ----- -2.698 -3.696 ----- RESID 67 (E): -5.125 -0.168 ----- -2.552 -3.217 ----- RESID 68 (F): -0.662 ----- ----- ----- -2.842 ----- RESID 69 (G): 2.836 ----- ----- -3.958 ----- ----- RESID 70 (K): 2.759 -0.432 ----- -0.920 -3.874 ----- RESID 71 (C): -6.188 0.009 ----- -2.438 -0.266 ----- RESID 72 (T): -2.171 -0.013 ----- -3.461 -1.143 ----- RESID 73 (Y): -4.219 0.151 ----- -2.510 -0.882 ----- RESID 74 (L): -2.283 -0.148 ----- -1.942 -4.120 ----- RESID 75 (G): -1.806 ----- ----- -1.889 ----- ----- RESID 76 (Q): 2.272 -0.101 ----- -2.046 -1.720 ----- RESID 77 (I): 2.584 -0.109 ----- -3.226 -4.297 ----- RESID 78 (K): 0.613 0.377 ----- -6.195 -0.977 ----- RESID 79 (D): 11.096 -0.409 ----- -2.499 -3.844 ----- RESID 80 (N): -6.645 -0.573 ----- -1.376 -3.939 ----- RESID 81 (K): -0.086 -0.004 ----- -2.405 -2.085 ----- RESID 82 (K): -5.502 -0.373 ----- -2.466 -2.860 ----- RESID 83 (Y): -3.510 0.071 ----- -3.208 -5.020 ----- RESID 84 (G): 3.421 ----- ----- -1.696 ----- ----- RESID 85 (G): 1.208 ----- ----- -0.519 ----- ----- RESID 86 (V): -5.862 0.303 ----- -4.694 -1.671 ----- RESID 87 (I): -5.277 0.797 ----- -3.804 -0.611 ----- RESID 88 (I): -0.962 0.736 ----- -4.593 1.359 ----- RESID 89 (V): -2.312 -0.311 ----- -3.723 -2.555 ----- RESID 90 (V): 1.814 -0.642 ----- -0.420 -3.841 ----- RESID 91 (K): -3.282 -0.004 ----- -2.516 -1.289 ----- RESID 92 (Y): -0.609 0.048 ----- -3.643 -0.619 ----- RESID 93 (E): 1.913 -0.293 ----- -1.518 -1.366 ----- RESID 94 (E): -5.609 -0.121 ----- -3.409 -4.696 ----- RESID 95 (G): -0.913 ----- ----- -2.800 ----- ----- RESID 96 (N): -3.234 -0.425 ----- -3.680 -3.576 ----- RESID 97 (V): -1.539 -0.057 ----- -2.379 -0.591 ----- RESID 98 (N): -0.552 0.205 ----- -3.853 -2.233 ----- RESID 99 (Y): -0.674 -0.084 ----- -2.341 0.368 ----- RESID 100 (S): -5.407 0.717 ----- -4.967 -1.575 ----- RESID 101 (L): 2.908 0.035 ----- -2.141 -0.369 ----- RESID 102 (A): -5.188 -0.220 ----- -1.732 -3.462 ----- RESID 103 (Y): 1.047 -0.319 ----- 1.288 1.197 ----- RESID 104 (D): -0.154 0.433 ----- -2.947 -2.724 ----- RESID 105 (E): -4.011 -0.580 ----- -3.027 -2.417 ----- RESID 106 (D): 0.682 ----- ----- ----- ----- ----- RESID 107 (M): -6.148 0.470 ----- -4.239 -8.904 ----- RESID 108 (N): 0.678 -0.058 ----- -2.688 -3.862 ----- RESID 109 (L): -1.943 -0.406 ----- -3.885 -1.395 ----- RESID 110 (V): -16.139 0.130 ----- -5.240 -3.450 ----- RESID 111 (S): -1.928 -0.251 ----- -2.643 -3.819 ----- RESID 112 (F): 0.431 -0.355 ----- -1.378 -2.491 ----- RESID 113 (T): -0.455 0.303 ----- -2.915 -2.296 ----- DATA CS_STAT_INFO N RMS: 3.528 ppm Count: 110 Average Difference: 0.703 +/- 3.473 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 106 Average Difference: 0.098 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.854 ppm Count: 107 Average Difference: 2.584 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 2.961 ppm Count: 103 Average Difference: 2.608 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.622 -0.176 RESID 2 (E): CA 53.359 53.359 54.517 -1.158 RESID 2 (E): CB 29.108 29.108 32.588 -3.480 RESID 3 (I): N 123.144 123.144 123.616 -0.472 RESID 3 (I): HA 4.358 4.358 4.628 -0.270 RESID 3 (I): CA 57.727 57.727 59.407 -1.680 RESID 3 (I): CB 35.665 35.665 38.478 -2.813 RESID 4 (L): N 127.461 127.461 127.728 -0.267 RESID 4 (L): HA 4.554 4.554 4.621 -0.067 RESID 4 (L): CA 51.011 51.011 53.717 -2.706 RESID 4 (L): CB 41.209 41.209 42.917 -1.708 RESID 5 (K): N 121.611 121.611 120.642 0.969 RESID 5 (K): HA 4.436 4.436 4.316 0.120 RESID 5 (K): CA 53.150 53.150 56.593 -3.443 RESID 5 (K): CB 29.359 29.359 32.024 -2.665 RESID 6 (E): N 115.825 115.825 115.803 0.022 RESID 6 (E): HA 4.269 4.269 4.526 -0.257 RESID 6 (E): CA 51.331 51.331 55.170 -3.839 RESID 6 (E): CB 29.583 29.583 30.958 -1.375 RESID 7 (L): N 118.967 118.967 122.124 -3.157 RESID 7 (L): HA 4.311 4.311 4.527 -0.216 RESID 7 (L): CA 50.182 50.182 53.090 -2.908 RESID 7 (L): CB 39.422 39.422 41.316 -1.894 RESID 8 (P): HA 4.432 4.432 4.507 -0.075 RESID 8 (P): CA 59.119 59.119 62.451 -3.332 RESID 8 (P): CB 29.306 29.306 32.476 -3.170 RESID 9 (E): N 121.059 121.059 118.933 2.126 RESID 9 (E): HA 4.033 4.033 4.174 -0.141 RESID 9 (E): CA 55.281 55.281 57.343 -2.062 RESID 9 (E): CB 26.864 26.864 29.966 -3.102 RESID 10 (G): N 112.279 112.279 111.568 0.711 RESID 10 (G): CA 42.029 42.029 44.417 -2.388 RESID 11 (F): N 117.612 117.612 119.187 -1.575 RESID 11 (F): HA 4.660 4.660 4.798 -0.138 RESID 11 (F): CA 54.280 54.280 56.331 -2.051 RESID 11 (F): CB 39.721 39.721 40.736 -1.015 RESID 12 (D): N 121.568 121.568 120.663 0.905 RESID 12 (D): HA 4.875 4.875 4.802 0.073 RESID 12 (D): CA 49.676 49.676 52.848 -3.172 RESID 12 (D): CB 42.307 42.307 43.098 -0.791 RESID 13 (K): N 125.770 125.770 124.021 1.749 RESID 13 (K): HA 3.294 3.294 3.318 -0.024 RESID 13 (K): CA 58.046 58.046 59.967 -1.921 RESID 13 (K): CB 30.216 30.216 32.253 -2.037 RESID 14 (E): N 118.590 118.590 118.609 -0.019 RESID 14 (E): HA 4.090 4.090 4.282 -0.192 RESID 14 (E): CA 56.364 56.364 59.293 -2.929 RESID 14 (E): CB 26.479 26.479 29.120 -2.641 RESID 15 (T): N 118.372 118.372 118.482 -0.110 RESID 15 (T): HA 3.737 3.737 4.055 -0.318 RESID 15 (T): CA 63.974 63.974 67.394 -3.420 RESID 15 (T): CB 65.565 65.565 68.622 -3.057 RESID 16 (V): N 121.083 121.083 122.009 -0.926 RESID 16 (V): HA 3.329 3.329 4.100 -0.771 RESID 16 (V): CA 64.214 64.214 65.953 -1.739 RESID 16 (V): CB 29.011 29.011 31.738 -2.727 RESID 17 (R): N 119.409 119.409 120.377 -0.968 RESID 17 (R): HA 3.737 3.737 4.078 -0.341 RESID 17 (R): CA 58.049 58.049 59.703 -1.654 RESID 17 (R): CB 27.401 27.401 30.171 -2.770 RESID 18 (K): N 116.168 116.168 118.643 -2.475 RESID 18 (K): HA 3.800 3.800 3.975 -0.175 RESID 18 (K): CA 57.031 57.031 59.340 -2.309 RESID 18 (K): CB 29.801 29.801 32.235 -2.434 RESID 19 (Q): N 120.008 120.008 117.612 2.396 RESID 19 (Q): HA 3.767 3.767 4.115 -0.348 RESID 19 (Q): CA 54.492 54.492 58.163 -3.671 RESID 19 (Q): CB 26.490 26.490 28.238 -1.748 RESID 20 (A): N 122.405 122.405 121.252 1.153 RESID 20 (A): HA 4.404 4.404 4.332 0.072 RESID 20 (A): CA 52.036 52.036 54.322 -2.286 RESID 20 (A): CB 16.407 16.407 18.640 -2.233 RESID 21 (M): N 115.042 115.042 118.525 -3.483 RESID 21 (M): HA 3.354 3.354 3.391 -0.037 RESID 21 (M): CA 56.861 56.861 59.303 -2.442 RESID 21 (M): CB 30.538 30.538 32.056 -1.518 RESID 22 (E): N 118.882 118.882 119.151 -0.269 RESID 22 (E): HA 3.923 3.923 4.011 -0.088 RESID 22 (E): CA 56.675 56.675 59.283 -2.608 RESID 22 (E): CB 26.613 26.613 29.407 -2.794 RESID 23 (D): N 122.549 122.549 119.216 3.333 RESID 23 (D): HA 4.658 4.658 4.594 0.064 RESID 23 (D): CA 55.053 55.053 57.182 -2.129 RESID 23 (D): CB 37.479 37.479 40.714 -3.235 RESID 24 (I): N 123.580 123.580 120.373 3.207 RESID 24 (I): HA 3.678 3.678 3.509 0.169 RESID 24 (I): CA 63.201 63.201 65.202 -2.001 RESID 24 (I): CB 35.138 35.138 37.897 -2.759 RESID 25 (E): N 120.591 120.591 119.298 1.293 RESID 25 (E): HA 3.885 3.885 4.058 -0.173 RESID 25 (E): CA 57.824 57.824 59.125 -1.301 RESID 25 (E): CB 25.883 25.883 29.656 -3.773 RESID 26 (I): N 121.350 121.350 119.293 2.057 RESID 26 (I): HA 3.718 3.718 3.803 -0.085 RESID 26 (I): CA 62.881 62.881 64.980 -2.099 RESID 26 (I): CB 35.324 35.324 37.917 -2.594 RESID 27 (A): N 120.204 120.204 121.748 -1.544 RESID 28 (Q): N 114.627 114.627 118.195 -3.568 RESID 28 (Q): CB 26.380 26.380 28.977 -2.597 RESID 29 (S): N 115.031 115.031 112.480 2.551 RESID 29 (S): HA 4.260 4.260 4.452 -0.192 RESID 29 (S): CA 57.768 57.768 58.112 -0.344 RESID 29 (S): CB 61.367 61.367 62.998 -1.631 RESID 30 (K): N 112.834 112.834 117.839 -5.005 RESID 30 (K): HA 4.228 4.228 3.816 0.412 RESID 30 (K): CA 56.103 56.103 56.938 -0.835 RESID 30 (K): CB 26.478 26.478 29.650 -3.172 RESID 31 (D): N 121.067 121.067 119.599 1.468 RESID 31 (D): HA 4.877 4.877 4.353 0.524 RESID 31 (D): CA 49.742 49.742 53.763 -4.021 RESID 31 (D): CB 38.652 38.652 42.119 -3.467 RESID 32 (Y): N 126.671 126.671 122.532 4.139 RESID 32 (Y): HA 3.311 3.311 3.982 -0.671 RESID 32 (Y): CA 57.951 57.951 59.273 -1.322 RESID 32 (Y): CB 36.158 36.158 38.411 -2.253 RESID 33 (E): N 115.884 115.884 118.526 -2.642 RESID 33 (E): HA 3.442 3.442 4.119 -0.677 RESID 33 (E): CA 56.757 56.757 59.236 -2.479 RESID 33 (E): CB 26.095 26.095 28.890 -2.795 RESID 34 (S): N 116.060 116.060 113.042 3.018 RESID 34 (S): HA 4.026 4.026 4.287 -0.261 RESID 34 (S): CA 58.953 58.953 60.531 -1.578 RESID 34 (S): CB 59.683 59.683 63.178 -3.495 RESID 35 (W): N 123.977 123.977 123.125 0.852 RESID 35 (W): CA 57.894 57.894 58.953 -1.059 RESID 35 (W): CB 25.531 25.531 29.120 -3.589 RESID 36 (K): N 117.633 117.633 120.859 -3.226 RESID 36 (K): HA 3.128 3.128 3.890 -0.762 RESID 36 (K): CA 55.998 55.998 60.172 -4.175 RESID 36 (K): CB 29.304 29.304 32.201 -2.897 RESID 37 (S): N 109.835 109.835 112.677 -2.842 RESID 37 (S): HA 3.989 3.989 4.242 -0.253 RESID 37 (S): CA 57.765 57.765 60.585 -2.820 RESID 37 (S): CB 60.606 60.606 62.697 -2.091 RESID 38 (R): N 119.946 119.946 120.404 -0.458 RESID 38 (R): HA 4.144 4.144 4.107 0.037 RESID 38 (R): CA 51.208 51.208 56.721 -5.513 RESID 38 (R): CB 25.717 25.717 30.435 -4.718 RESID 39 (F): N 117.529 117.529 116.898 0.631 RESID 39 (F): HA 4.855 4.855 4.754 0.101 RESID 39 (F): CA 54.234 54.234 58.133 -3.899 RESID 39 (F): CB 37.547 37.547 40.069 -2.522 RESID 40 (T): N 113.296 113.296 110.503 2.793 RESID 40 (T): HA 3.991 3.991 4.528 -0.537 RESID 40 (T): CA 59.704 59.704 60.938 -1.234 RESID 40 (T): CB 66.175 66.175 70.748 -4.573 RESID 41 (K): N 124.924 124.924 119.908 5.016 RESID 41 (K): HA 3.713 3.713 4.121 -0.408 RESID 41 (K): CA 57.650 57.650 59.169 -1.519 RESID 41 (K): CB 29.363 29.363 31.753 -2.390 RESID 42 (D): N 116.255 116.255 119.417 -3.162 RESID 42 (D): HA 4.343 4.343 4.620 -0.277 RESID 42 (D): CA 53.841 53.841 56.400 -2.559 RESID 42 (D): CB 37.703 37.703 41.857 -4.154 RESID 43 (L): N 119.134 119.134 120.778 -1.644 RESID 43 (L): HA 4.320 4.320 4.078 0.242 RESID 43 (L): CA 52.423 52.423 57.382 -4.959 RESID 43 (L): CB 40.023 40.023 41.981 -1.958 RESID 44 (Q): N 119.455 119.455 116.992 2.463 RESID 44 (Q): HA 3.466 3.466 3.908 -0.442 RESID 44 (Q): CA 57.437 57.437 58.704 -1.267 RESID 44 (Q): CB 25.394 25.394 28.803 -3.409 RESID 45 (S): N 110.605 110.605 113.612 -3.007 RESID 45 (S): HA 4.211 4.211 4.397 -0.186 RESID 45 (S): CA 57.621 57.621 60.450 -2.829 RESID 45 (S): CB 60.094 60.094 62.793 -2.699 RESID 46 (S): N 115.075 115.075 116.038 -0.963 RESID 46 (S): HA 4.473 4.473 4.463 0.010 RESID 46 (S): CA 55.739 55.739 58.679 -2.940 RESID 46 (S): CB 61.628 61.628 63.483 -1.855 RESID 47 (L): N 124.984 124.984 122.824 2.160 RESID 47 (L): HA 4.334 4.334 4.195 0.139 RESID 47 (L): CA 52.040 52.040 54.904 -2.864 RESID 47 (L): CB 39.810 39.810 42.320 -2.510 RESID 48 (T): N 111.152 111.152 111.163 -0.011 RESID 48 (T): HA 4.665 4.665 4.531 0.134 RESID 48 (T): CA 56.718 56.718 60.192 -3.474 RESID 48 (T): CB 69.103 69.103 71.814 -2.711 RESID 49 (E): N 124.552 124.552 123.396 1.156 RESID 49 (E): HA 3.194 3.194 4.134 -0.940 RESID 49 (E): CA 56.770 56.770 59.982 -3.212 RESID 49 (E): CB 26.148 26.148 29.276 -3.128 RESID 50 (E): N 118.615 118.615 119.641 -1.026 RESID 50 (E): HA 4.000 4.000 4.104 -0.104 RESID 50 (E): CA 57.357 57.357 59.088 -1.731 RESID 50 (E): CB 26.511 26.511 29.269 -2.758 RESID 51 (S): N 116.380 116.380 113.892 2.488 RESID 51 (S): HA 4.256 4.256 4.260 -0.004 RESID 51 (S): CA 58.825 58.825 60.132 -1.307 RESID 51 (S): CB 59.884 59.884 62.762 -2.878 RESID 52 (Y): N 125.611 125.611 119.980 5.631 RESID 52 (Y): CB 36.647 36.647 38.895 -2.248 RESID 53 (D): N 119.653 119.653 120.519 -0.866 RESID 53 (D): HA 4.115 4.115 4.341 -0.227 RESID 53 (D): CA 54.553 54.553 57.832 -3.279 RESID 53 (D): CB 37.477 37.477 40.796 -3.319 RESID 54 (S): N 114.883 114.883 114.849 0.034 RESID 54 (S): HA 3.946 3.946 4.213 -0.267 RESID 54 (S): CA 59.741 59.741 61.050 -1.309 RESID 54 (S): CB 59.750 59.750 63.295 -3.545 RESID 55 (Y): N 123.933 123.933 123.684 0.249 RESID 55 (Y): HA 4.361 4.361 4.247 0.114 RESID 55 (Y): CA 57.213 57.213 61.098 -3.885 RESID 55 (Y): CB 34.024 34.024 38.280 -4.256 RESID 56 (L): N 119.758 119.758 117.834 1.924 RESID 56 (L): HA 3.252 3.252 3.589 -0.337 RESID 56 (L): CA 54.681 54.681 57.307 -2.627 RESID 56 (L): CB 38.151 38.151 41.147 -2.996 RESID 57 (K): N 118.487 118.487 118.588 -0.101 RESID 57 (K): HA 3.852 3.852 4.044 -0.192 RESID 57 (K): CA 56.090 56.090 58.784 -2.694 RESID 57 (K): CB 29.683 29.683 31.927 -2.244 RESID 58 (I): N 120.887 120.887 119.343 1.544 RESID 58 (I): HA 3.591 3.591 3.747 -0.156 RESID 58 (I): CA 61.366 61.366 63.837 -2.471 RESID 58 (I): CB 35.144 35.144 37.798 -2.654 RESID 59 (L): N 122.273 122.273 122.451 -0.178 RESID 59 (L): HA 3.437 3.437 3.688 -0.251 RESID 59 (L): CA 54.847 54.847 57.940 -3.093 RESID 59 (L): CB 39.071 39.071 41.333 -2.262 RESID 60 (E): N 118.591 118.591 116.171 2.420 RESID 60 (E): HA 3.810 3.810 3.898 -0.088 RESID 60 (E): CA 56.156 56.156 58.804 -2.648 RESID 60 (E): CB 26.820 26.820 29.499 -2.679 RESID 61 (K): N 115.698 115.698 116.170 -0.472 RESID 61 (K): HA 4.029 4.029 4.193 -0.164 RESID 61 (K): CA 54.164 54.164 57.214 -3.050 RESID 61 (K): CB 29.581 29.581 32.803 -3.222 RESID 62 (Q): N 114.863 114.863 115.666 -0.803 RESID 62 (Q): HA 3.851 3.851 4.500 -0.649 RESID 62 (Q): CA 52.258 52.258 55.448 -3.190 RESID 62 (Q): CB 25.186 25.186 30.632 -5.446 RESID 63 (G): N 101.724 101.724 110.482 -8.758 RESID 63 (G): CA 41.815 41.815 44.792 -2.978 RESID 64 (E): N 118.731 118.731 120.458 -1.727 RESID 64 (E): HA 4.137 4.137 4.720 -0.583 RESID 64 (E): CA 54.598 54.598 55.128 -0.530 RESID 64 (E): CB 28.312 28.312 31.211 -2.899 RESID 65 (F): N 123.366 123.366 125.382 -2.016 RESID 65 (F): HA 3.825 3.825 3.916 -0.091 RESID 65 (F): CA 57.419 57.419 59.672 -2.253 RESID 65 (F): CB 36.666 36.666 39.102 -2.436 RESID 66 (K): N 125.336 125.336 126.834 -1.498 RESID 66 (K): HA 4.168 4.168 3.999 0.169 RESID 66 (K): CA 53.226 53.226 56.291 -3.065 RESID 66 (K): CB 30.293 30.293 33.970 -3.677 RESID 67 (E): N 112.076 112.076 116.716 -4.640 RESID 67 (E): HA 4.069 4.069 4.034 0.035 RESID 67 (E): CA 52.907 52.907 55.211 -2.304 RESID 67 (E): CB 29.378 29.378 32.021 -2.643 RESID 68 (F): N 118.706 118.706 121.448 -2.742 RESID 68 (F): CB 38.408 38.408 39.117 -0.709 RESID 69 (G): N 112.889 112.889 111.484 1.405 RESID 69 (G): CA 41.353 41.353 43.639 -2.286 RESID 70 (K): N 122.409 122.409 118.768 3.641 RESID 70 (K): HA 4.085 4.085 4.192 -0.107 RESID 70 (K): CA 54.418 54.418 57.188 -2.770 RESID 70 (K): CB 31.197 31.197 33.206 -2.009 RESID 71 (C): N 118.509 118.509 125.848 -7.339 RESID 71 (C): HA 5.332 5.332 5.097 0.235 RESID 71 (C): CA 54.655 54.655 56.197 -1.542 RESID 71 (C): CB 28.223 28.223 26.796 1.427 RESID 72 (T): N 120.129 120.129 122.763 -2.634 RESID 72 (T): HA 4.272 4.272 4.298 -0.026 RESID 72 (T): CA 58.652 58.652 62.306 -3.654 RESID 72 (T): CB 68.199 68.199 69.131 -0.932 RESID 73 (Y): N 122.772 122.772 127.177 -4.405 RESID 73 (Y): HA 5.034 5.034 4.632 0.402 RESID 73 (Y): CA 55.497 55.497 58.753 -3.256 RESID 73 (Y): CB 38.271 38.271 39.128 -0.857 RESID 74 (L): N 117.980 117.980 119.448 -1.468 RESID 74 (L): HA 4.466 4.466 4.795 -0.329 RESID 74 (L): CA 51.805 51.805 53.974 -2.168 RESID 74 (L): CB 42.030 42.030 46.165 -4.135 RESID 75 (G): N 105.257 105.257 106.835 -1.578 RESID 75 (G): CA 42.799 42.799 44.559 -1.760 RESID 76 (Q): N 119.071 119.071 118.184 0.887 RESID 76 (Q): HA 4.938 4.938 5.304 -0.366 RESID 76 (Q): CA 52.495 52.495 54.637 -2.142 RESID 76 (Q): CB 30.498 30.498 33.163 -2.666 RESID 77 (I): N 123.550 123.550 121.831 1.719 RESID 77 (I): HA 4.992 4.992 5.171 -0.179 RESID 77 (I): CA 57.239 57.239 60.167 -2.928 RESID 77 (I): CB 36.664 36.664 39.880 -3.216 RESID 78 (K): N 127.532 127.532 128.689 -1.157 RESID 78 (K): HA 4.585 4.585 4.186 0.399 RESID 78 (K): CA 52.768 52.768 59.342 -6.574 RESID 78 (K): CB 32.536 32.536 33.301 -0.765 RESID 79 (D): N 128.019 128.019 116.483 11.536 RESID 79 (D): HA 4.168 4.168 4.791 -0.623 RESID 79 (D): CA 53.258 53.258 55.719 -2.461 RESID 79 (D): CB 36.826 36.826 42.699 -5.873 RESID 80 (N): N 110.608 110.608 115.884 -5.276 RESID 80 (N): HA 4.168 4.168 4.777 -0.609 RESID 80 (N): CA 51.912 51.912 53.170 -1.258 RESID 80 (N): CB 35.506 35.506 39.840 -4.334 RESID 81 (K): N 121.116 121.116 120.177 0.939 RESID 81 (K): HA 4.482 4.482 4.487 -0.005 RESID 81 (K): CA 52.353 52.353 54.545 -2.192 RESID 81 (K): CB 32.119 32.119 34.030 -1.911 RESID 82 (K): N 119.259 119.259 121.987 -2.728 RESID 82 (K): HA 4.765 4.765 5.383 -0.618 RESID 82 (K): CA 52.722 52.722 55.084 -2.362 RESID 82 (K): CB 32.934 32.934 35.826 -2.892 RESID 83 (Y): N 118.176 118.176 118.951 -0.775 RESID 83 (Y): HA 5.275 5.275 5.003 0.272 RESID 83 (Y): CA 53.383 53.383 56.824 -3.441 RESID 83 (Y): CB 38.026 38.026 43.178 -5.152 RESID 84 (G): N 111.686 111.686 108.881 2.805 RESID 84 (G): CA 41.219 41.219 42.986 -1.767 RESID 85 (G): N 111.232 111.232 110.387 0.845 RESID 85 (G): CA 42.272 42.272 42.867 -0.595 RESID 86 (V): N 115.256 115.256 121.069 -5.813 RESID 86 (V): HA 5.127 5.127 4.694 0.433 RESID 86 (V): CA 55.741 55.741 61.037 -5.296 RESID 86 (V): CB 33.129 33.129 34.471 -1.342 RESID 87 (I): N 125.124 125.124 130.854 -5.730 RESID 87 (I): HA 5.206 5.206 4.372 0.834 RESID 87 (I): CA 57.168 57.168 60.898 -3.729 RESID 87 (I): CB 36.590 36.590 37.111 -0.520 RESID 88 (I): N 128.056 128.056 128.491 -0.435 RESID 88 (I): HA 5.146 5.146 4.514 0.632 RESID 88 (I): CA 55.356 55.356 59.708 -4.352 RESID 88 (I): CB 39.847 39.847 39.016 0.832 RESID 89 (V): N 128.326 128.326 130.070 -1.744 RESID 89 (V): HA 4.387 4.387 3.945 0.442 RESID 89 (V): CA 59.839 59.839 64.087 -4.248 RESID 89 (V): CB 30.295 30.295 32.372 -2.077 RESID 90 (V): N 128.738 128.738 129.151 -0.413 RESID 90 (V): HA 4.207 4.207 4.544 -0.337 RESID 90 (V): CA 59.722 59.722 60.709 -0.987 RESID 90 (V): CB 31.537 31.537 33.241 -1.704 RESID 91 (K): N 126.004 126.004 129.464 -3.460 RESID 91 (K): HA 4.629 4.629 4.566 0.063 RESID 91 (K): CA 52.972 52.972 55.506 -2.534 RESID 91 (K): CB 30.789 30.789 31.810 -1.021 RESID 92 (Y): N 123.932 123.932 124.972 -1.040 RESID 92 (Y): HA 4.940 4.940 4.498 0.442 RESID 92 (Y): CA 53.905 53.905 58.724 -4.819 RESID 92 (Y): CB 39.331 39.331 39.145 0.186 RESID 93 (E): N 122.195 122.195 120.127 2.068 RESID 93 (E): HA 3.834 3.834 4.082 -0.248 RESID 93 (E): CA 57.465 57.465 59.190 -1.725 RESID 93 (E): CB 28.695 28.695 29.934 -1.239 RESID 94 (E): N 110.219 110.219 114.973 -4.754 RESID 94 (E): HA 4.440 4.440 4.493 -0.053 RESID 94 (E): CA 52.555 52.555 56.359 -3.804 RESID 94 (E): CB 26.861 26.861 31.346 -4.485 RESID 95 (G): N 106.566 106.566 108.402 -1.836 RESID 95 (G): CA 42.542 42.542 44.218 -1.676 RESID 96 (N): N 116.707 116.707 120.119 -3.412 RESID 96 (N): HA 5.720 5.720 5.433 0.287 RESID 96 (N): CA 49.003 49.003 53.289 -4.286 RESID 96 (N): CB 37.602 37.602 40.523 -2.921 RESID 97 (V): N 122.002 122.002 125.524 -3.522 RESID 97 (V): HA 4.117 4.117 4.180 -0.063 RESID 97 (V): CA 58.404 58.404 60.964 -2.560 RESID 97 (V): CB 33.456 33.456 33.223 0.233 RESID 98 (N): N 124.376 124.376 125.564 -1.188 RESID 98 (N): HA 5.135 5.135 4.795 0.340 RESID 98 (N): CA 48.630 48.630 53.090 -4.460 RESID 98 (N): CB 36.031 36.031 37.277 -1.246 RESID 99 (Y): N 123.932 123.932 124.349 -0.417 RESID 99 (Y): HA 4.640 4.640 4.486 0.154 RESID 99 (Y): CA 55.468 55.468 58.876 -3.408 RESID 99 (Y): CB 38.122 38.122 37.302 0.820 RESID 100 (S): N 115.327 115.327 120.649 -5.322 RESID 100 (S): HA 5.242 5.242 4.755 0.487 RESID 100 (S): CA 53.767 53.767 57.858 -4.091 RESID 100 (S): CB 60.649 60.649 62.504 -1.855 RESID 101 (L): N 130.521 130.521 128.814 1.707 RESID 101 (L): HA 4.978 4.978 4.979 -0.001 RESID 101 (L): CA 51.756 51.756 53.739 -1.983 RESID 101 (L): CB 42.765 42.765 43.581 -0.816 RESID 102 (A): N 121.373 121.373 125.566 -4.193 RESID 102 (A): HA 4.994 4.994 5.270 -0.276 RESID 102 (A): CA 48.505 48.505 49.984 -1.479 RESID 102 (A): CB 19.355 19.355 22.904 -3.549 RESID 103 (Y): N 120.633 120.633 118.047 2.586 RESID 103 (Y): HA 5.311 5.311 5.550 -0.239 RESID 103 (Y): CA 55.519 55.519 55.834 -0.315 RESID 103 (Y): CB 42.037 42.037 40.462 1.575 RESID 104 (D): N 118.129 118.129 120.330 -2.201 RESID 104 (D): HA 5.163 5.163 4.652 0.511 RESID 104 (D): CA 49.372 49.372 53.846 -4.474 RESID 104 (D): CB 39.054 39.054 43.557 -4.503 RESID 105 (E): N 115.031 115.031 119.644 -4.613 RESID 105 (E): HA 3.624 3.624 4.234 -0.610 RESID 105 (E): CA 55.976 55.976 58.404 -2.429 RESID 105 (E): CB 27.111 27.111 29.795 -2.684 RESID 106 (D): N 119.038 119.038 119.665 -0.627 RESID 107 (M): N 111.995 111.995 112.281 -0.286 RESID 107 (M): HA 4.343 4.343 4.182 0.161 RESID 107 (M): CA 51.671 51.671 56.025 -4.354 RESID 107 (M): CB 21.629 21.629 33.758 -12.129 RESID 108 (N): N 117.079 117.079 120.404 -3.325 RESID 108 (N): HA 5.111 5.111 5.124 -0.013 RESID 108 (N): CA 49.519 49.519 53.051 -3.532 RESID 108 (N): CB 37.221 37.221 38.672 -1.451 RESID 109 (L): N 122.211 122.211 126.616 -4.405 RESID 109 (L): HA 4.020 4.020 4.258 -0.238 RESID 109 (L): CA 52.898 52.898 55.636 -2.738 RESID 109 (L): CB 40.774 40.774 40.485 0.289 RESID 110 (V): N 109.806 109.806 128.349 -18.543 RESID 110 (V): HA 4.551 4.551 4.133 0.418 RESID 110 (V): CA 57.276 57.276 62.764 -5.488 RESID 110 (V): CB 30.242 30.242 32.661 -2.419 RESID 111 (S): N 113.487 113.487 115.362 -1.875 RESID 111 (S): HA 4.476 4.476 4.686 -0.210 RESID 111 (S): CA 55.637 55.637 58.381 -2.744 RESID 111 (S): CB 61.288 61.288 64.156 -2.868 RESID 112 (F): N 126.988 126.988 126.727 0.261 RESID 112 (F): HA 4.991 4.991 4.954 0.037 RESID 112 (F): CA 55.305 55.305 57.342 -2.037 RESID 112 (F): CB 40.128 40.128 40.430 -0.302 RESID 113 (T): N 120.333 120.333 122.043 -1.710 RESID 113 (T): HA 4.775 4.775 4.583 0.192 RESID 113 (T): CA 57.888 57.888 60.137 -2.249 RESID 113 (T): CB 69.193 69.193 71.167 -1.974 N HA C CA CB H RESID 3 (I): -0.472 -0.270 ----- -1.680 -2.813 ----- RESID 4 (L): -0.267 -0.067 ----- -2.706 -1.708 ----- RESID 5 (K): 0.969 0.120 ----- -3.443 -2.665 ----- RESID 6 (E): 0.022 -0.257 ----- -3.839 -1.375 ----- RESID 7 (L): -3.157 -0.216 ----- -2.908 -1.894 ----- RESID 8 (P): ----- -0.075 ----- -3.332 -3.170 ----- RESID 9 (E): 2.126 -0.141 ----- -2.062 -3.102 ----- RESID 10 (G): 0.711 ----- ----- -2.388 ----- ----- RESID 11 (F): -1.575 -0.138 ----- -2.051 -1.015 ----- RESID 12 (D): 0.905 0.073 ----- -3.172 -0.791 ----- RESID 13 (K): 1.749 -0.024 ----- -1.921 -2.037 ----- RESID 14 (E): -0.019 -0.192 ----- -2.929 -2.641 ----- RESID 15 (T): -0.110 -0.318 ----- -3.420 -3.057 ----- RESID 16 (V): -0.926 -0.771 ----- -1.739 -2.727 ----- RESID 17 (R): -0.968 -0.341 ----- -1.654 -2.770 ----- RESID 18 (K): -2.475 -0.175 ----- -2.309 -2.434 ----- RESID 19 (Q): 2.396 -0.348 ----- -3.671 -1.748 ----- RESID 20 (A): 1.153 0.072 ----- -2.286 -2.233 ----- RESID 21 (M): -3.483 -0.037 ----- -2.442 -1.518 ----- RESID 22 (E): -0.269 -0.088 ----- -2.608 -2.794 ----- RESID 23 (D): 3.333 0.064 ----- -2.129 -3.235 ----- RESID 24 (I): 3.207 0.169 ----- -2.001 -2.759 ----- RESID 25 (E): 1.293 -0.173 ----- -1.301 -3.773 ----- RESID 26 (I): 2.057 -0.085 ----- -2.099 -2.594 ----- RESID 27 (A): -1.544 ----- ----- ----- ----- ----- RESID 28 (Q): -3.568 ----- ----- ----- -2.597 ----- RESID 29 (S): 2.551 -0.192 ----- -0.344 -1.631 ----- RESID 30 (K): -5.005 0.412 ----- -0.835 -3.172 ----- RESID 31 (D): 1.468 0.524 ----- -4.021 -3.467 ----- RESID 32 (Y): 4.139 -0.671 ----- -1.322 -2.253 ----- RESID 33 (E): -2.642 -0.677 ----- -2.479 -2.795 ----- RESID 34 (S): 3.018 -0.261 ----- -1.578 -3.495 ----- RESID 35 (W): 0.852 ----- ----- -1.059 -3.589 ----- RESID 36 (K): -3.226 -0.762 ----- -4.175 -2.897 ----- RESID 37 (S): -2.842 -0.253 ----- -2.820 -2.091 ----- RESID 38 (R): -0.458 0.037 ----- -5.513 -4.718 ----- RESID 39 (F): 0.631 0.101 ----- -3.899 -2.522 ----- RESID 40 (T): 2.793 -0.537 ----- -1.234 -4.573 ----- RESID 41 (K): 5.016 -0.408 ----- -1.519 -2.390 ----- RESID 42 (D): -3.162 -0.277 ----- -2.559 -4.154 ----- RESID 43 (L): -1.644 0.242 ----- -4.959 -1.958 ----- RESID 44 (Q): 2.463 -0.442 ----- -1.267 -3.409 ----- RESID 45 (S): -3.007 -0.186 ----- -2.829 -2.699 ----- RESID 46 (S): -0.963 0.010 ----- -2.940 -1.855 ----- RESID 47 (L): 2.160 0.139 ----- -2.864 -2.510 ----- RESID 48 (T): -0.011 0.134 ----- -3.474 -2.711 ----- RESID 49 (E): 1.156 -0.940 ----- -3.212 -3.128 ----- RESID 50 (E): -1.026 -0.104 ----- -1.731 -2.758 ----- RESID 51 (S): 2.488 -0.004 ----- -1.307 -2.878 ----- RESID 52 (Y): 5.631 ----- ----- ----- -2.248 ----- RESID 53 (D): -0.866 -0.227 ----- -3.279 -3.319 ----- RESID 54 (S): 0.034 -0.267 ----- -1.309 -3.545 ----- RESID 55 (Y): 0.249 0.114 ----- -3.885 -4.256 ----- RESID 56 (L): 1.924 -0.337 ----- -2.627 -2.996 ----- RESID 57 (K): -0.101 -0.192 ----- -2.694 -2.244 ----- RESID 58 (I): 1.544 -0.156 ----- -2.471 -2.654 ----- RESID 59 (L): -0.178 -0.251 ----- -3.093 -2.262 ----- RESID 60 (E): 2.420 -0.088 ----- -2.648 -2.679 ----- RESID 61 (K): -0.472 -0.164 ----- -3.050 -3.222 ----- RESID 62 (Q): -0.803 -0.649 ----- -3.190 -5.446 ----- RESID 63 (G): -8.758 ----- ----- -2.978 ----- ----- RESID 64 (E): -1.727 -0.583 ----- -0.530 -2.899 ----- RESID 65 (F): -2.016 -0.091 ----- -2.253 -2.436 ----- RESID 66 (K): -1.498 0.169 ----- -3.065 -3.677 ----- RESID 67 (E): -4.640 0.035 ----- -2.304 -2.643 ----- RESID 68 (F): -2.742 ----- ----- ----- -0.709 ----- RESID 69 (G): 1.405 ----- ----- -2.286 ----- ----- RESID 70 (K): 3.641 -0.107 ----- -2.770 -2.009 ----- RESID 71 (C): -7.339 0.235 ----- -1.542 1.427 ----- RESID 72 (T): -2.634 -0.026 ----- -3.654 -0.932 ----- RESID 73 (Y): -4.405 0.402 ----- -3.256 -0.857 ----- RESID 74 (L): -1.468 -0.329 ----- -2.168 -4.135 ----- RESID 75 (G): -1.578 ----- ----- -1.760 ----- ----- RESID 76 (Q): 0.887 -0.366 ----- -2.142 -2.666 ----- RESID 77 (I): 1.719 -0.179 ----- -2.928 -3.216 ----- RESID 78 (K): -1.157 0.399 ----- -6.574 -0.765 ----- RESID 79 (D): 11.536 -0.623 ----- -2.461 -5.873 ----- RESID 80 (N): -5.276 -0.609 ----- -1.258 -4.334 ----- RESID 81 (K): 0.939 -0.005 ----- -2.192 -1.911 ----- RESID 82 (K): -2.728 -0.618 ----- -2.362 -2.892 ----- RESID 83 (Y): -0.775 0.272 ----- -3.441 -5.152 ----- RESID 84 (G): 2.805 ----- ----- -1.767 ----- ----- RESID 85 (G): 0.845 ----- ----- -0.595 ----- ----- RESID 86 (V): -5.813 0.433 ----- -5.296 -1.342 ----- RESID 87 (I): -5.730 0.834 ----- -3.729 -0.520 ----- RESID 88 (I): -0.435 0.632 ----- -4.352 0.832 ----- RESID 89 (V): -1.744 0.442 ----- -4.248 -2.077 ----- RESID 90 (V): -0.413 -0.337 ----- -0.987 -1.704 ----- RESID 91 (K): -3.460 0.063 ----- -2.534 -1.021 ----- RESID 92 (Y): -1.040 0.442 ----- -4.819 0.186 ----- RESID 93 (E): 2.068 -0.248 ----- -1.725 -1.239 ----- RESID 94 (E): -4.754 -0.053 ----- -3.804 -4.485 ----- RESID 95 (G): -1.836 ----- ----- -1.676 ----- ----- RESID 96 (N): -3.412 0.287 ----- -4.286 -2.921 ----- RESID 97 (V): -3.522 -0.063 ----- -2.560 0.233 ----- RESID 98 (N): -1.188 0.340 ----- -4.460 -1.246 ----- RESID 99 (Y): -0.417 0.154 ----- -3.408 0.820 ----- RESID 100 (S): -5.322 0.487 ----- -4.091 -1.855 ----- RESID 101 (L): 1.707 -0.001 ----- -1.983 -0.816 ----- RESID 102 (A): -4.193 -0.276 ----- -1.479 -3.549 ----- RESID 103 (Y): 2.586 -0.239 ----- -0.315 1.575 ----- RESID 104 (D): -2.201 0.511 ----- -4.474 -4.503 ----- RESID 105 (E): -4.613 -0.610 ----- -2.429 -2.684 ----- RESID 106 (D): -0.627 ----- ----- ----- ----- ----- RESID 107 (M): -0.286 0.161 ----- -4.354 -12.129 ----- RESID 108 (N): -3.325 -0.013 ----- -3.532 -1.451 ----- RESID 109 (L): -4.405 -0.238 ----- -2.738 0.289 ----- RESID 110 (V): -18.543 0.418 ----- -5.488 -2.419 ----- RESID 111 (S): -1.875 -0.210 ----- -2.744 -2.868 ----- RESID 112 (F): 0.261 0.037 ----- -2.037 -0.302 ----- RESID 113 (T): -1.710 0.192 ----- -2.249 -1.974 ----- DATA CS_STAT_INFO N RMS: 3.437 ppm Count: 110 Average Difference: 0.764 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 106 Average Difference: 0.060 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.935 ppm Count: 107 Average Difference: 2.687 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 2.994 ppm Count: 103 Average Difference: 2.488 +/- 1.674 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.676 -0.230 RESID 2 (E): CA 53.359 53.359 55.071 -1.712 RESID 2 (E): CB 29.108 29.108 31.951 -2.843 RESID 3 (I): N 123.144 123.144 120.410 2.734 RESID 3 (I): HA 4.358 4.358 5.214 -0.856 RESID 3 (I): CA 57.727 57.727 59.756 -2.029 RESID 3 (I): CB 35.665 35.665 40.096 -4.431 RESID 4 (L): N 127.461 127.461 126.530 0.931 RESID 4 (L): HA 4.554 4.554 4.651 -0.097 RESID 4 (L): CA 51.011 51.011 53.526 -2.514 RESID 4 (L): CB 41.209 41.209 42.704 -1.495 RESID 5 (K): N 121.611 121.611 119.812 1.799 RESID 5 (K): HA 4.436 4.436 4.236 0.200 RESID 5 (K): CA 53.150 53.150 57.220 -4.070 RESID 5 (K): CB 29.359 29.359 32.562 -3.203 RESID 6 (E): N 115.825 115.825 114.692 1.133 RESID 6 (E): HA 4.269 4.269 4.554 -0.285 RESID 6 (E): CA 51.331 51.331 54.791 -3.460 RESID 6 (E): CB 29.583 29.583 31.104 -1.521 RESID 7 (L): N 118.967 118.967 122.047 -3.080 RESID 7 (L): HA 4.311 4.311 4.526 -0.215 RESID 7 (L): CA 50.182 50.182 52.689 -2.507 RESID 7 (L): CB 39.422 39.422 41.378 -1.956 RESID 8 (P): HA 4.432 4.432 4.506 -0.074 RESID 8 (P): CA 59.119 59.119 62.239 -3.119 RESID 8 (P): CB 29.306 29.306 32.572 -3.266 RESID 9 (E): N 121.059 121.059 118.618 2.441 RESID 9 (E): HA 4.033 4.033 4.090 -0.057 RESID 9 (E): CA 55.281 55.281 58.122 -2.841 RESID 9 (E): CB 26.864 26.864 29.593 -2.729 RESID 10 (G): N 112.279 112.279 112.444 -0.165 RESID 10 (G): CA 42.029 42.029 44.292 -2.263 RESID 11 (F): N 117.612 117.612 119.519 -1.907 RESID 11 (F): HA 4.660 4.660 4.723 -0.063 RESID 11 (F): CA 54.280 54.280 56.669 -2.389 RESID 11 (F): CB 39.721 39.721 40.775 -1.054 RESID 12 (D): N 121.568 121.568 121.935 -0.367 RESID 12 (D): HA 4.875 4.875 4.841 0.034 RESID 12 (D): CA 49.676 49.676 53.123 -3.447 RESID 12 (D): CB 42.307 42.307 42.551 -0.244 RESID 13 (K): N 125.770 125.770 125.714 0.056 RESID 13 (K): HA 3.294 3.294 3.486 -0.192 RESID 13 (K): CA 58.046 58.046 59.155 -1.109 RESID 13 (K): CB 30.216 30.216 32.269 -2.053 RESID 14 (E): N 118.590 118.590 118.498 0.092 RESID 14 (E): HA 4.090 4.090 4.269 -0.179 RESID 14 (E): CA 56.364 56.364 59.184 -2.820 RESID 14 (E): CB 26.479 26.479 29.746 -3.267 RESID 15 (T): N 118.372 118.372 118.159 0.213 RESID 15 (T): HA 3.737 3.737 4.064 -0.327 RESID 15 (T): CA 63.974 63.974 66.785 -2.811 RESID 15 (T): CB 65.565 65.565 68.861 -3.295 RESID 16 (V): N 121.083 121.083 121.444 -0.361 RESID 16 (V): HA 3.329 3.329 4.195 -0.866 RESID 16 (V): CA 64.214 64.214 66.202 -1.988 RESID 16 (V): CB 29.011 29.011 31.271 -2.260 RESID 17 (R): N 119.409 119.409 120.626 -1.217 RESID 17 (R): HA 3.737 3.737 3.991 -0.254 RESID 17 (R): CA 58.049 58.049 60.045 -1.996 RESID 17 (R): CB 27.401 27.401 30.129 -2.728 RESID 18 (K): N 116.168 116.168 118.414 -2.246 RESID 18 (K): HA 3.800 3.800 3.975 -0.175 RESID 18 (K): CA 57.031 57.031 59.399 -2.368 RESID 18 (K): CB 29.801 29.801 32.300 -2.499 RESID 19 (Q): N 120.008 120.008 119.002 1.006 RESID 19 (Q): HA 3.767 3.767 4.029 -0.262 RESID 19 (Q): CA 54.492 54.492 58.503 -4.011 RESID 19 (Q): CB 26.490 26.490 28.265 -1.775 RESID 20 (A): N 122.405 122.405 121.402 1.003 RESID 20 (A): HA 4.404 4.404 4.343 0.061 RESID 20 (A): CA 52.036 52.036 54.632 -2.596 RESID 20 (A): CB 16.407 16.407 18.277 -1.870 RESID 21 (M): N 115.042 115.042 117.957 -2.915 RESID 21 (M): HA 3.354 3.354 3.645 -0.291 RESID 21 (M): CA 56.861 56.861 59.349 -2.488 RESID 21 (M): CB 30.538 30.538 32.235 -1.697 RESID 22 (E): N 118.882 118.882 120.355 -1.473 RESID 22 (E): HA 3.923 3.923 4.031 -0.108 RESID 22 (E): CA 56.675 56.675 59.353 -2.678 RESID 22 (E): CB 26.613 26.613 29.565 -2.952 RESID 23 (D): N 122.549 122.549 120.056 2.493 RESID 23 (D): HA 4.658 4.658 4.480 0.178 RESID 23 (D): CA 55.053 55.053 57.672 -2.619 RESID 23 (D): CB 37.479 37.479 40.542 -3.063 RESID 24 (I): N 123.580 123.580 119.573 4.007 RESID 24 (I): HA 3.678 3.678 3.407 0.271 RESID 24 (I): CA 63.201 63.201 65.403 -2.202 RESID 24 (I): CB 35.138 35.138 37.786 -2.648 RESID 25 (E): N 120.591 120.591 119.081 1.510 RESID 25 (E): HA 3.885 3.885 3.986 -0.101 RESID 25 (E): CA 57.824 57.824 59.001 -1.177 RESID 25 (E): CB 25.883 25.883 29.419 -3.535 RESID 26 (I): N 121.350 121.350 119.266 2.084 RESID 26 (I): HA 3.718 3.718 3.768 -0.050 RESID 26 (I): CA 62.881 62.881 62.774 0.107 RESID 26 (I): CB 35.324 35.324 36.345 -1.021 RESID 27 (A): N 120.204 120.204 121.575 -1.371 RESID 28 (Q): N 114.627 114.627 118.149 -3.522 RESID 28 (Q): CB 26.380 26.380 28.847 -2.467 RESID 29 (S): N 115.031 115.031 112.331 2.700 RESID 29 (S): HA 4.260 4.260 4.365 -0.105 RESID 29 (S): CA 57.768 57.768 57.299 0.469 RESID 29 (S): CB 61.367 61.367 63.086 -1.719 RESID 30 (K): N 112.834 112.834 119.246 -6.412 RESID 30 (K): HA 4.228 4.228 3.691 0.537 RESID 30 (K): CA 56.103 56.103 56.776 -0.673 RESID 30 (K): CB 26.478 26.478 28.908 -2.430 RESID 31 (D): N 121.067 121.067 121.414 -0.347 RESID 31 (D): HA 4.877 4.877 4.295 0.582 RESID 31 (D): CA 49.742 49.742 54.404 -4.662 RESID 31 (D): CB 38.652 38.652 42.386 -3.734 RESID 32 (Y): N 126.671 126.671 121.446 5.225 RESID 32 (Y): HA 3.311 3.311 4.843 -1.532 RESID 32 (Y): CA 57.951 57.951 59.945 -1.994 RESID 32 (Y): CB 36.158 36.158 39.022 -2.864 RESID 33 (E): N 115.884 115.884 120.519 -4.635 RESID 33 (E): HA 3.442 3.442 4.187 -0.745 RESID 33 (E): CA 56.757 56.757 59.536 -2.779 RESID 33 (E): CB 26.095 26.095 28.861 -2.766 RESID 34 (S): N 116.060 116.060 114.921 1.139 RESID 34 (S): HA 4.026 4.026 4.275 -0.249 RESID 34 (S): CA 58.953 58.953 61.031 -2.078 RESID 34 (S): CB 59.683 59.683 63.221 -3.538 RESID 35 (W): N 123.977 123.977 121.138 2.839 RESID 35 (W): CA 57.894 57.894 58.398 -0.504 RESID 35 (W): CB 25.531 25.531 29.692 -4.161 RESID 36 (K): N 117.633 117.633 120.783 -3.150 RESID 36 (K): HA 3.128 3.128 3.810 -0.682 RESID 36 (K): CA 55.998 55.998 60.040 -4.042 RESID 36 (K): CB 29.304 29.304 32.252 -2.948 RESID 37 (S): N 109.835 109.835 113.715 -3.880 RESID 37 (S): HA 3.989 3.989 4.295 -0.306 RESID 37 (S): CA 57.765 57.765 60.615 -2.850 RESID 37 (S): CB 60.606 60.606 63.127 -2.521 RESID 38 (R): N 119.946 119.946 117.852 2.094 RESID 38 (R): HA 4.144 4.144 4.462 -0.318 RESID 38 (R): CA 51.208 51.208 55.151 -3.942 RESID 38 (R): CB 25.717 25.717 30.621 -4.904 RESID 39 (F): N 117.529 117.529 118.584 -1.055 RESID 39 (F): HA 4.855 4.855 4.727 0.128 RESID 39 (F): CA 54.234 54.234 57.222 -2.988 RESID 39 (F): CB 37.547 37.547 40.839 -3.292 RESID 40 (T): N 113.296 113.296 113.242 0.054 RESID 40 (T): HA 3.991 3.991 4.323 -0.332 RESID 40 (T): CA 59.704 59.704 60.876 -1.172 RESID 40 (T): CB 66.175 66.175 70.233 -4.058 RESID 41 (K): N 124.924 124.924 120.649 4.275 RESID 41 (K): HA 3.713 3.713 4.029 -0.316 RESID 41 (K): CA 57.650 57.650 59.336 -1.686 RESID 41 (K): CB 29.363 29.363 31.918 -2.555 RESID 42 (D): N 116.255 116.255 119.969 -3.714 RESID 42 (D): HA 4.343 4.343 4.481 -0.139 RESID 42 (D): CA 53.841 53.841 56.877 -3.036 RESID 42 (D): CB 37.703 37.703 40.878 -3.175 RESID 43 (L): N 119.134 119.134 120.129 -0.995 RESID 43 (L): HA 4.320 4.320 3.931 0.389 RESID 43 (L): CA 52.423 52.423 57.528 -5.104 RESID 43 (L): CB 40.023 40.023 41.784 -1.761 RESID 44 (Q): N 119.455 119.455 117.106 2.349 RESID 44 (Q): HA 3.466 3.466 3.861 -0.395 RESID 44 (Q): CA 57.437 57.437 58.539 -1.102 RESID 44 (Q): CB 25.394 25.394 28.765 -3.371 RESID 45 (S): N 110.605 110.605 111.772 -1.167 RESID 45 (S): HA 4.211 4.211 4.467 -0.256 RESID 45 (S): CA 57.621 57.621 59.421 -1.800 RESID 45 (S): CB 60.094 60.094 64.133 -4.039 RESID 46 (S): N 115.075 115.075 116.709 -1.634 RESID 46 (S): HA 4.473 4.473 4.396 0.077 RESID 46 (S): CA 55.739 55.739 58.754 -3.015 RESID 46 (S): CB 61.628 61.628 63.763 -2.135 RESID 47 (L): N 124.984 124.984 121.682 3.302 RESID 47 (L): HA 4.334 4.334 4.014 0.320 RESID 47 (L): CA 52.040 52.040 55.505 -3.465 RESID 47 (L): CB 39.810 39.810 42.245 -2.435 RESID 48 (T): N 111.152 111.152 112.328 -1.176 RESID 48 (T): HA 4.665 4.665 4.459 0.206 RESID 48 (T): CA 56.718 56.718 60.708 -3.990 RESID 48 (T): CB 69.103 69.103 70.772 -1.669 RESID 49 (E): N 124.552 124.552 125.892 -1.340 RESID 49 (E): HA 3.194 3.194 3.460 -0.266 RESID 49 (E): CA 56.770 56.770 59.679 -2.909 RESID 49 (E): CB 26.148 26.148 29.566 -3.418 RESID 50 (E): N 118.615 118.615 118.711 -0.096 RESID 50 (E): HA 4.000 4.000 4.195 -0.195 RESID 50 (E): CA 57.357 57.357 59.157 -1.800 RESID 50 (E): CB 26.511 26.511 29.366 -2.855 RESID 51 (S): N 116.380 116.380 115.994 0.386 RESID 51 (S): HA 4.256 4.256 4.351 -0.095 RESID 51 (S): CA 58.825 58.825 61.833 -3.008 RESID 51 (S): CB 59.884 59.884 63.450 -3.566 RESID 52 (Y): N 125.611 125.611 116.780 8.831 RESID 52 (Y): CB 36.647 36.647 37.388 -0.741 RESID 53 (D): N 119.653 119.653 122.490 -2.837 RESID 53 (D): HA 4.115 4.115 4.588 -0.473 RESID 53 (D): CA 54.553 54.553 56.703 -2.150 RESID 53 (D): CB 37.477 37.477 41.974 -4.497 RESID 54 (S): N 114.883 114.883 116.202 -1.319 RESID 54 (S): HA 3.946 3.946 4.190 -0.244 RESID 54 (S): CA 59.741 59.741 61.471 -1.730 RESID 54 (S): CB 59.750 59.750 63.366 -3.616 RESID 55 (Y): N 123.933 123.933 122.058 1.875 RESID 55 (Y): HA 4.361 4.361 4.224 0.137 RESID 55 (Y): CA 57.213 57.213 61.365 -4.152 RESID 55 (Y): CB 34.024 34.024 38.346 -4.322 RESID 56 (L): N 119.758 119.758 118.917 0.841 RESID 56 (L): HA 3.252 3.252 3.526 -0.274 RESID 56 (L): CA 54.681 54.681 57.292 -2.611 RESID 56 (L): CB 38.151 38.151 41.281 -3.130 RESID 57 (K): N 118.487 118.487 119.676 -1.189 RESID 57 (K): HA 3.852 3.852 3.936 -0.084 RESID 57 (K): CA 56.090 56.090 59.254 -3.164 RESID 57 (K): CB 29.683 29.683 31.735 -2.051 RESID 58 (I): N 120.887 120.887 118.563 2.324 RESID 58 (I): HA 3.591 3.591 3.674 -0.083 RESID 58 (I): CA 61.366 61.366 64.713 -3.347 RESID 58 (I): CB 35.144 35.144 37.913 -2.769 RESID 59 (L): N 122.273 122.273 121.409 0.864 RESID 59 (L): HA 3.437 3.437 3.613 -0.176 RESID 59 (L): CA 54.847 54.847 58.206 -3.359 RESID 59 (L): CB 39.071 39.071 41.518 -2.447 RESID 60 (E): N 118.591 118.591 115.279 3.312 RESID 60 (E): HA 3.810 3.810 4.064 -0.254 RESID 60 (E): CA 56.156 56.156 58.061 -1.905 RESID 60 (E): CB 26.820 26.820 29.767 -2.947 RESID 61 (K): N 115.698 115.698 114.402 1.296 RESID 61 (K): HA 4.029 4.029 4.515 -0.486 RESID 61 (K): CA 54.164 54.164 56.200 -2.036 RESID 61 (K): CB 29.581 29.581 32.413 -2.832 RESID 62 (Q): N 114.863 114.863 118.706 -3.843 RESID 62 (Q): HA 3.851 3.851 4.352 -0.501 RESID 62 (Q): CA 52.258 52.258 55.303 -3.045 RESID 62 (Q): CB 25.186 25.186 29.761 -4.575 RESID 63 (G): N 101.724 101.724 107.682 -5.958 RESID 63 (G): CA 41.815 41.815 44.656 -2.841 RESID 64 (E): N 118.731 118.731 119.422 -0.691 RESID 64 (E): HA 4.137 4.137 4.816 -0.678 RESID 64 (E): CA 54.598 54.598 54.865 -0.267 RESID 64 (E): CB 28.312 28.312 31.675 -3.363 RESID 65 (F): N 123.366 123.366 122.735 0.631 RESID 65 (F): HA 3.825 3.825 3.711 0.114 RESID 65 (F): CA 57.419 57.419 58.936 -1.517 RESID 65 (F): CB 36.666 36.666 38.950 -2.284 RESID 66 (K): N 125.336 125.336 125.613 -0.277 RESID 66 (K): HA 4.168 4.168 4.049 0.119 RESID 66 (K): CA 53.226 53.226 55.907 -2.681 RESID 66 (K): CB 30.293 30.293 34.284 -3.991 RESID 67 (E): N 112.076 112.076 117.325 -5.249 RESID 67 (E): HA 4.069 4.069 3.953 0.116 RESID 67 (E): CA 52.907 52.907 56.106 -3.199 RESID 67 (E): CB 29.378 29.378 31.600 -2.222 RESID 68 (F): N 118.706 118.706 120.496 -1.790 RESID 68 (F): CB 38.408 38.408 40.357 -1.949 RESID 69 (G): N 112.889 112.889 109.036 3.853 RESID 69 (G): CA 41.353 41.353 44.414 -3.061 RESID 70 (K): N 122.409 122.409 119.927 2.482 RESID 70 (K): HA 4.085 4.085 4.408 -0.323 RESID 70 (K): CA 54.418 54.418 56.701 -2.283 RESID 70 (K): CB 31.197 31.197 33.829 -2.632 RESID 71 (C): N 118.509 118.509 121.348 -2.839 RESID 71 (C): HA 5.332 5.332 5.745 -0.413 RESID 71 (C): CA 54.655 54.655 56.676 -2.021 RESID 71 (C): CB 28.223 28.223 29.917 -1.694 RESID 72 (T): N 120.129 120.129 122.969 -2.840 RESID 72 (T): HA 4.272 4.272 4.596 -0.324 RESID 72 (T): CA 58.652 58.652 61.186 -2.534 RESID 72 (T): CB 68.199 68.199 71.177 -2.978 RESID 73 (Y): N 122.772 122.772 125.656 -2.884 RESID 73 (Y): HA 5.034 5.034 4.750 0.284 RESID 73 (Y): CA 55.497 55.497 57.617 -2.120 RESID 73 (Y): CB 38.271 38.271 39.776 -1.505 RESID 74 (L): N 117.980 117.980 120.143 -2.163 RESID 74 (L): HA 4.466 4.466 4.669 -0.203 RESID 74 (L): CA 51.805 51.805 53.163 -1.358 RESID 74 (L): CB 42.030 42.030 44.210 -2.180 RESID 75 (G): N 105.257 105.257 108.391 -3.134 RESID 75 (G): CA 42.799 42.799 45.117 -2.318 RESID 76 (Q): N 119.071 119.071 125.005 -5.934 RESID 76 (Q): HA 4.938 4.938 4.918 0.020 RESID 76 (Q): CA 52.495 52.495 53.885 -1.390 RESID 76 (Q): CB 30.498 30.498 31.886 -1.388 RESID 77 (I): N 123.550 123.550 126.206 -2.656 RESID 77 (I): HA 4.992 4.992 4.897 0.095 RESID 77 (I): CA 57.239 57.239 60.315 -3.076 RESID 77 (I): CB 36.664 36.664 38.163 -1.499 RESID 78 (K): N 127.532 127.532 128.898 -1.366 RESID 78 (K): HA 4.585 4.585 4.206 0.379 RESID 78 (K): CA 52.768 52.768 58.803 -6.035 RESID 78 (K): CB 32.536 32.536 33.542 -1.006 RESID 79 (D): N 128.019 128.019 115.378 12.641 RESID 79 (D): HA 4.168 4.168 4.698 -0.530 RESID 79 (D): CA 53.258 53.258 55.114 -1.856 RESID 79 (D): CB 36.826 36.826 41.628 -4.802 RESID 80 (N): N 110.608 110.608 116.375 -5.767 RESID 80 (N): HA 4.168 4.168 4.807 -0.639 RESID 80 (N): CA 51.912 51.912 53.183 -1.271 RESID 80 (N): CB 35.506 35.506 39.808 -4.302 RESID 81 (K): N 121.116 121.116 120.577 0.539 RESID 81 (K): HA 4.482 4.482 4.465 0.017 RESID 81 (K): CA 52.353 52.353 54.458 -2.105 RESID 81 (K): CB 32.119 32.119 33.808 -1.689 RESID 82 (K): N 119.259 119.259 122.402 -3.143 RESID 82 (K): HA 4.765 4.765 5.070 -0.305 RESID 82 (K): CA 52.722 52.722 55.506 -2.784 RESID 82 (K): CB 32.934 32.934 35.081 -2.147 RESID 83 (Y): N 118.176 118.176 120.715 -2.539 RESID 83 (Y): HA 5.275 5.275 5.112 0.163 RESID 83 (Y): CA 53.383 53.383 56.600 -3.217 RESID 83 (Y): CB 38.026 38.026 43.088 -5.062 RESID 84 (G): N 111.686 111.686 109.043 2.643 RESID 84 (G): CA 41.219 41.219 43.164 -1.945 RESID 85 (G): N 111.232 111.232 110.739 0.493 RESID 85 (G): CA 42.272 42.272 42.945 -0.673 RESID 86 (V): N 115.256 115.256 122.426 -7.170 RESID 86 (V): HA 5.127 5.127 4.347 0.780 RESID 86 (V): CA 55.741 55.741 60.595 -4.854 RESID 86 (V): CB 33.129 33.129 33.789 -0.660 RESID 87 (I): N 125.124 125.124 131.138 -6.014 RESID 87 (I): HA 5.206 5.206 4.468 0.738 RESID 87 (I): CA 57.168 57.168 60.845 -3.677 RESID 87 (I): CB 36.590 36.590 37.009 -0.419 RESID 88 (I): N 128.056 128.056 128.241 -0.185 RESID 88 (I): HA 5.146 5.146 4.745 0.401 RESID 88 (I): CA 55.356 55.356 59.225 -3.869 RESID 88 (I): CB 39.847 39.847 40.430 -0.583 RESID 89 (V): N 128.326 128.326 129.721 -1.395 RESID 89 (V): HA 4.387 4.387 4.478 -0.091 RESID 89 (V): CA 59.839 59.839 63.544 -3.705 RESID 89 (V): CB 30.295 30.295 32.729 -2.434 RESID 90 (V): N 128.738 128.738 127.326 1.412 RESID 90 (V): HA 4.207 4.207 4.823 -0.616 RESID 90 (V): CA 59.722 59.722 60.929 -1.208 RESID 90 (V): CB 31.537 31.537 35.467 -3.930 RESID 91 (K): N 126.004 126.004 130.232 -4.228 RESID 91 (K): HA 4.629 4.629 4.585 0.044 RESID 91 (K): CA 52.972 52.972 55.681 -2.709 RESID 91 (K): CB 30.789 30.789 31.695 -0.906 RESID 92 (Y): N 123.932 123.932 124.663 -0.731 RESID 92 (Y): HA 4.940 4.940 4.508 0.432 RESID 92 (Y): CA 53.905 53.905 58.212 -4.307 RESID 92 (Y): CB 39.331 39.331 39.482 -0.151 RESID 93 (E): N 122.195 122.195 119.430 2.765 RESID 93 (E): HA 3.834 3.834 4.066 -0.232 RESID 93 (E): CA 57.465 57.465 58.919 -1.454 RESID 93 (E): CB 28.695 28.695 29.942 -1.246 RESID 94 (E): N 110.219 110.219 115.470 -5.251 RESID 94 (E): HA 4.440 4.440 4.534 -0.094 RESID 94 (E): CA 52.555 52.555 56.528 -3.973 RESID 94 (E): CB 26.861 26.861 32.767 -5.906 RESID 95 (G): N 106.566 106.566 108.755 -2.189 RESID 95 (G): CA 42.542 42.542 44.015 -1.473 RESID 96 (N): N 116.707 116.707 120.202 -3.495 RESID 96 (N): HA 5.720 5.720 5.857 -0.137 RESID 96 (N): CA 49.003 49.003 53.277 -4.274 RESID 96 (N): CB 37.602 37.602 40.422 -2.820 RESID 97 (V): N 122.002 122.002 123.899 -1.897 RESID 97 (V): HA 4.117 4.117 4.181 -0.064 RESID 97 (V): CA 58.404 58.404 61.257 -2.853 RESID 97 (V): CB 33.456 33.456 32.815 0.641 RESID 98 (N): N 124.376 124.376 126.373 -1.997 RESID 98 (N): HA 5.135 5.135 5.057 0.078 RESID 98 (N): CA 48.630 48.630 52.353 -3.723 RESID 98 (N): CB 36.031 36.031 38.631 -2.600 RESID 99 (Y): N 123.932 123.932 123.462 0.470 RESID 99 (Y): HA 4.640 4.640 4.485 0.155 RESID 99 (Y): CA 55.468 55.468 58.877 -3.409 RESID 99 (Y): CB 38.122 38.122 37.829 0.293 RESID 100 (S): N 115.327 115.327 121.004 -5.677 RESID 100 (S): HA 5.242 5.242 4.494 0.748 RESID 100 (S): CA 53.767 53.767 58.511 -4.744 RESID 100 (S): CB 60.649 60.649 62.049 -1.400 RESID 101 (L): N 130.521 130.521 125.434 5.087 RESID 101 (L): HA 4.978 4.978 4.468 0.510 RESID 101 (L): CA 51.756 51.756 54.795 -3.039 RESID 101 (L): CB 42.765 42.765 43.042 -0.278 RESID 102 (A): N 121.373 121.373 124.421 -3.048 RESID 102 (A): HA 4.994 4.994 5.179 -0.185 RESID 102 (A): CA 48.505 48.505 50.599 -2.094 RESID 102 (A): CB 19.355 19.355 22.747 -3.392 RESID 103 (Y): N 120.633 120.633 118.292 2.341 RESID 103 (Y): HA 5.311 5.311 5.503 -0.192 RESID 103 (Y): CA 55.519 55.519 55.640 -0.121 RESID 103 (Y): CB 42.037 42.037 40.137 1.900 RESID 104 (D): N 118.129 118.129 119.892 -1.763 RESID 104 (D): HA 5.163 5.163 4.875 0.288 RESID 104 (D): CA 49.372 49.372 52.803 -3.431 RESID 104 (D): CB 39.054 39.054 43.180 -4.126 RESID 105 (E): N 115.031 115.031 118.767 -3.736 RESID 105 (E): HA 3.624 3.624 4.173 -0.549 RESID 105 (E): CA 55.976 55.976 59.011 -3.035 RESID 105 (E): CB 27.111 27.111 29.710 -2.599 RESID 106 (D): N 119.038 119.038 119.165 -0.127 RESID 107 (M): N 111.995 111.995 111.391 0.604 RESID 107 (M): HA 4.343 4.343 4.138 0.205 RESID 107 (M): CA 51.671 51.671 55.809 -4.138 RESID 107 (M): CB 21.629 21.629 34.277 -12.648 RESID 108 (N): N 117.079 117.079 120.616 -3.537 RESID 108 (N): HA 5.111 5.111 4.815 0.296 RESID 108 (N): CA 49.519 49.519 53.139 -3.620 RESID 108 (N): CB 37.221 37.221 39.101 -1.880 RESID 109 (L): N 122.211 122.211 126.104 -3.893 RESID 109 (L): HA 4.020 4.020 4.202 -0.182 RESID 109 (L): CA 52.898 52.898 55.904 -3.006 RESID 109 (L): CB 40.774 40.774 40.350 0.424 RESID 110 (V): N 109.806 109.806 127.557 -17.751 RESID 110 (V): HA 4.551 4.551 4.188 0.363 RESID 110 (V): CA 57.276 57.276 61.837 -4.561 RESID 110 (V): CB 30.242 30.242 32.698 -2.456 RESID 111 (S): N 113.487 113.487 114.359 -0.872 RESID 111 (S): HA 4.476 4.476 4.759 -0.283 RESID 111 (S): CA 55.637 55.637 57.971 -2.334 RESID 111 (S): CB 61.288 61.288 65.160 -3.872 RESID 112 (F): N 126.988 126.988 125.425 1.563 RESID 112 (F): HA 4.991 4.991 5.043 -0.052 RESID 112 (F): CA 55.305 55.305 56.912 -1.607 RESID 112 (F): CB 40.128 40.128 41.993 -1.865 RESID 113 (T): N 120.333 120.333 122.113 -1.780 RESID 113 (T): HA 4.775 4.775 4.080 0.695 RESID 113 (T): CA 57.888 57.888 61.042 -3.154 RESID 113 (T): CB 69.193 69.193 71.046 -1.853 N HA C CA CB H RESID 3 (I): 2.734 -0.856 ----- -2.029 -4.431 ----- RESID 4 (L): 0.931 -0.097 ----- -2.514 -1.495 ----- RESID 5 (K): 1.799 0.200 ----- -4.070 -3.203 ----- RESID 6 (E): 1.133 -0.285 ----- -3.460 -1.521 ----- RESID 7 (L): -3.080 -0.215 ----- -2.507 -1.956 ----- RESID 8 (P): ----- -0.074 ----- -3.119 -3.266 ----- RESID 9 (E): 2.441 -0.057 ----- -2.841 -2.729 ----- RESID 10 (G): -0.165 ----- ----- -2.263 ----- ----- RESID 11 (F): -1.907 -0.063 ----- -2.389 -1.054 ----- RESID 12 (D): -0.367 0.034 ----- -3.447 -0.244 ----- RESID 13 (K): 0.056 -0.192 ----- -1.109 -2.053 ----- RESID 14 (E): 0.092 -0.179 ----- -2.820 -3.267 ----- RESID 15 (T): 0.213 -0.327 ----- -2.811 -3.295 ----- RESID 16 (V): -0.361 -0.866 ----- -1.988 -2.260 ----- RESID 17 (R): -1.217 -0.254 ----- -1.996 -2.728 ----- RESID 18 (K): -2.246 -0.175 ----- -2.368 -2.499 ----- RESID 19 (Q): 1.006 -0.262 ----- -4.011 -1.775 ----- RESID 20 (A): 1.003 0.061 ----- -2.596 -1.870 ----- RESID 21 (M): -2.915 -0.291 ----- -2.488 -1.697 ----- RESID 22 (E): -1.473 -0.108 ----- -2.678 -2.952 ----- RESID 23 (D): 2.493 0.178 ----- -2.619 -3.063 ----- RESID 24 (I): 4.007 0.271 ----- -2.202 -2.648 ----- RESID 25 (E): 1.510 -0.101 ----- -1.177 -3.535 ----- RESID 26 (I): 2.084 -0.050 ----- 0.107 -1.021 ----- RESID 27 (A): -1.371 ----- ----- ----- ----- ----- RESID 28 (Q): -3.522 ----- ----- ----- -2.467 ----- RESID 29 (S): 2.700 -0.105 ----- 0.469 -1.719 ----- RESID 30 (K): -6.412 0.537 ----- -0.673 -2.430 ----- RESID 31 (D): -0.347 0.582 ----- -4.662 -3.734 ----- RESID 32 (Y): 5.225 -1.532 ----- -1.994 -2.864 ----- RESID 33 (E): -4.635 -0.745 ----- -2.779 -2.766 ----- RESID 34 (S): 1.139 -0.249 ----- -2.078 -3.538 ----- RESID 35 (W): 2.839 ----- ----- -0.504 -4.161 ----- RESID 36 (K): -3.150 -0.682 ----- -4.042 -2.948 ----- RESID 37 (S): -3.880 -0.306 ----- -2.850 -2.521 ----- RESID 38 (R): 2.094 -0.318 ----- -3.942 -4.904 ----- RESID 39 (F): -1.055 0.128 ----- -2.988 -3.292 ----- RESID 40 (T): 0.054 -0.332 ----- -1.172 -4.058 ----- RESID 41 (K): 4.275 -0.316 ----- -1.686 -2.555 ----- RESID 42 (D): -3.714 -0.139 ----- -3.036 -3.175 ----- RESID 43 (L): -0.995 0.389 ----- -5.104 -1.761 ----- RESID 44 (Q): 2.349 -0.395 ----- -1.102 -3.371 ----- RESID 45 (S): -1.167 -0.256 ----- -1.800 -4.039 ----- RESID 46 (S): -1.634 0.077 ----- -3.015 -2.135 ----- RESID 47 (L): 3.302 0.320 ----- -3.465 -2.435 ----- RESID 48 (T): -1.176 0.206 ----- -3.990 -1.669 ----- RESID 49 (E): -1.340 -0.266 ----- -2.909 -3.418 ----- RESID 50 (E): -0.096 -0.195 ----- -1.800 -2.855 ----- RESID 51 (S): 0.386 -0.095 ----- -3.008 -3.566 ----- RESID 52 (Y): 8.831 ----- ----- ----- -0.741 ----- RESID 53 (D): -2.837 -0.473 ----- -2.150 -4.497 ----- RESID 54 (S): -1.319 -0.244 ----- -1.730 -3.616 ----- RESID 55 (Y): 1.875 0.137 ----- -4.152 -4.322 ----- RESID 56 (L): 0.841 -0.274 ----- -2.611 -3.130 ----- RESID 57 (K): -1.189 -0.084 ----- -3.164 -2.051 ----- RESID 58 (I): 2.324 -0.083 ----- -3.347 -2.769 ----- RESID 59 (L): 0.864 -0.176 ----- -3.359 -2.447 ----- RESID 60 (E): 3.312 -0.254 ----- -1.905 -2.947 ----- RESID 61 (K): 1.296 -0.486 ----- -2.036 -2.832 ----- RESID 62 (Q): -3.843 -0.501 ----- -3.045 -4.575 ----- RESID 63 (G): -5.958 ----- ----- -2.841 ----- ----- RESID 64 (E): -0.691 -0.678 ----- -0.267 -3.363 ----- RESID 65 (F): 0.631 0.114 ----- -1.517 -2.284 ----- RESID 66 (K): -0.277 0.119 ----- -2.681 -3.991 ----- RESID 67 (E): -5.249 0.116 ----- -3.199 -2.222 ----- RESID 68 (F): -1.790 ----- ----- ----- -1.949 ----- RESID 69 (G): 3.853 ----- ----- -3.061 ----- ----- RESID 70 (K): 2.482 -0.323 ----- -2.283 -2.632 ----- RESID 71 (C): -2.839 -0.413 ----- -2.021 -1.694 ----- RESID 72 (T): -2.840 -0.324 ----- -2.534 -2.978 ----- RESID 73 (Y): -2.884 0.284 ----- -2.120 -1.505 ----- RESID 74 (L): -2.163 -0.203 ----- -1.358 -2.180 ----- RESID 75 (G): -3.134 ----- ----- -2.318 ----- ----- RESID 76 (Q): -5.934 0.020 ----- -1.390 -1.388 ----- RESID 77 (I): -2.656 0.095 ----- -3.076 -1.499 ----- RESID 78 (K): -1.366 0.379 ----- -6.035 -1.006 ----- RESID 79 (D): 12.641 -0.530 ----- -1.856 -4.802 ----- RESID 80 (N): -5.767 -0.639 ----- -1.271 -4.302 ----- RESID 81 (K): 0.539 0.017 ----- -2.105 -1.689 ----- RESID 82 (K): -3.143 -0.305 ----- -2.784 -2.147 ----- RESID 83 (Y): -2.539 0.163 ----- -3.217 -5.062 ----- RESID 84 (G): 2.643 ----- ----- -1.945 ----- ----- RESID 85 (G): 0.493 ----- ----- -0.673 ----- ----- RESID 86 (V): -7.170 0.780 ----- -4.854 -0.660 ----- RESID 87 (I): -6.014 0.738 ----- -3.677 -0.419 ----- RESID 88 (I): -0.185 0.401 ----- -3.869 -0.583 ----- RESID 89 (V): -1.395 -0.091 ----- -3.705 -2.434 ----- RESID 90 (V): 1.412 -0.616 ----- -1.208 -3.930 ----- RESID 91 (K): -4.228 0.044 ----- -2.709 -0.906 ----- RESID 92 (Y): -0.731 0.432 ----- -4.307 -0.151 ----- RESID 93 (E): 2.765 -0.232 ----- -1.454 -1.246 ----- RESID 94 (E): -5.251 -0.094 ----- -3.973 -5.906 ----- RESID 95 (G): -2.189 ----- ----- -1.473 ----- ----- RESID 96 (N): -3.495 -0.137 ----- -4.274 -2.820 ----- RESID 97 (V): -1.897 -0.064 ----- -2.853 0.641 ----- RESID 98 (N): -1.997 0.078 ----- -3.723 -2.600 ----- RESID 99 (Y): 0.470 0.155 ----- -3.409 0.293 ----- RESID 100 (S): -5.677 0.748 ----- -4.744 -1.400 ----- RESID 101 (L): 5.087 0.510 ----- -3.039 -0.278 ----- RESID 102 (A): -3.048 -0.185 ----- -2.094 -3.392 ----- RESID 103 (Y): 2.341 -0.192 ----- -0.121 1.900 ----- RESID 104 (D): -1.763 0.288 ----- -3.431 -4.126 ----- RESID 105 (E): -3.736 -0.549 ----- -3.035 -2.599 ----- RESID 106 (D): -0.127 ----- ----- ----- ----- ----- RESID 107 (M): 0.604 0.205 ----- -4.138 -12.648 ----- RESID 108 (N): -3.537 0.296 ----- -3.620 -1.880 ----- RESID 109 (L): -3.893 -0.182 ----- -3.006 0.424 ----- RESID 110 (V): -17.751 0.363 ----- -4.561 -2.456 ----- RESID 111 (S): -0.872 -0.283 ----- -2.334 -3.872 ----- RESID 112 (F): 1.563 -0.052 ----- -1.607 -1.865 ----- RESID 113 (T): -1.780 0.695 ----- -3.154 -1.853 ----- DATA CS_STAT_INFO N RMS: 3.584 ppm Count: 110 Average Difference: 0.733 +/- 3.525 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 106 Average Difference: 0.066 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.874 ppm Count: 107 Average Difference: 2.632 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 3.060 ppm Count: 103 Average Difference: 2.574 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.613 -0.167 RESID 2 (E): CA 53.359 53.359 54.425 -1.065 RESID 2 (E): CB 29.108 29.108 31.851 -2.743 RESID 3 (I): N 123.144 123.144 121.473 1.671 RESID 3 (I): HA 4.358 4.358 4.368 -0.010 RESID 3 (I): CA 57.727 57.727 59.228 -1.501 RESID 3 (I): CB 35.665 35.665 36.291 -0.626 RESID 4 (L): N 127.461 127.461 128.008 -0.547 RESID 4 (L): HA 4.554 4.554 4.357 0.197 RESID 4 (L): CA 51.011 51.011 55.447 -4.436 RESID 4 (L): CB 41.209 41.209 42.522 -1.313 RESID 5 (K): N 121.611 121.611 119.635 1.976 RESID 5 (K): HA 4.436 4.436 4.285 0.151 RESID 5 (K): CA 53.150 53.150 56.594 -3.444 RESID 5 (K): CB 29.359 29.359 31.798 -2.439 RESID 6 (E): N 115.825 115.825 114.287 1.538 RESID 6 (E): HA 4.269 4.269 4.502 -0.233 RESID 6 (E): CA 51.331 51.331 55.265 -3.934 RESID 6 (E): CB 29.583 29.583 30.959 -1.376 RESID 7 (L): N 118.967 118.967 122.050 -3.083 RESID 7 (L): HA 4.311 4.311 4.750 -0.439 RESID 7 (L): CA 50.182 50.182 52.602 -2.420 RESID 7 (L): CB 39.422 39.422 41.392 -1.970 RESID 8 (P): HA 4.432 4.432 4.560 -0.128 RESID 8 (P): CA 59.119 59.119 62.075 -2.956 RESID 8 (P): CB 29.306 29.306 32.625 -3.319 RESID 9 (E): N 121.059 121.059 118.142 2.917 RESID 9 (E): HA 4.033 4.033 4.181 -0.148 RESID 9 (E): CA 55.281 55.281 57.866 -2.585 RESID 9 (E): CB 26.864 26.864 29.564 -2.700 RESID 10 (G): N 112.279 112.279 110.830 1.449 RESID 10 (G): CA 42.029 42.029 44.459 -2.430 RESID 11 (F): N 117.612 117.612 118.281 -0.669 RESID 11 (F): HA 4.660 4.660 4.759 -0.099 RESID 11 (F): CA 54.280 54.280 56.425 -2.146 RESID 11 (F): CB 39.721 39.721 41.273 -1.552 RESID 12 (D): N 121.568 121.568 120.494 1.074 RESID 12 (D): HA 4.875 4.875 4.757 0.118 RESID 12 (D): CA 49.676 49.676 53.008 -3.332 RESID 12 (D): CB 42.307 42.307 43.295 -0.989 RESID 13 (K): N 125.770 125.770 124.826 0.944 RESID 13 (K): HA 3.294 3.294 3.292 0.002 RESID 13 (K): CA 58.046 58.046 60.210 -2.164 RESID 13 (K): CB 30.216 30.216 32.315 -2.099 RESID 14 (E): N 118.590 118.590 118.114 0.476 RESID 14 (E): HA 4.090 4.090 4.164 -0.074 RESID 14 (E): CA 56.364 56.364 59.343 -2.979 RESID 14 (E): CB 26.479 26.479 29.806 -3.327 RESID 15 (T): N 118.372 118.372 118.561 -0.189 RESID 15 (T): HA 3.737 3.737 4.032 -0.295 RESID 15 (T): CA 63.974 63.974 66.940 -2.966 RESID 15 (T): CB 65.565 65.565 68.853 -3.288 RESID 16 (V): N 121.083 121.083 122.194 -1.111 RESID 16 (V): HA 3.329 3.329 3.977 -0.648 RESID 16 (V): CA 64.214 64.214 66.425 -2.211 RESID 16 (V): CB 29.011 29.011 31.884 -2.873 RESID 17 (R): N 119.409 119.409 119.986 -0.577 RESID 17 (R): HA 3.737 3.737 3.914 -0.177 RESID 17 (R): CA 58.049 58.049 59.916 -1.867 RESID 17 (R): CB 27.401 27.401 30.098 -2.697 RESID 18 (K): N 116.168 116.168 119.457 -3.289 RESID 18 (K): HA 3.800 3.800 4.034 -0.234 RESID 18 (K): CA 57.031 57.031 59.160 -2.129 RESID 18 (K): CB 29.801 29.801 32.465 -2.664 RESID 19 (Q): N 120.008 120.008 118.922 1.086 RESID 19 (Q): HA 3.767 3.767 4.326 -0.559 RESID 19 (Q): CA 54.492 54.492 55.549 -1.057 RESID 19 (Q): CB 26.490 26.490 26.733 -0.243 RESID 20 (A): N 122.405 122.405 122.521 -0.116 RESID 20 (A): HA 4.404 4.404 4.426 -0.022 RESID 20 (A): CA 52.036 52.036 53.878 -1.842 RESID 20 (A): CB 16.407 16.407 19.227 -2.820 RESID 21 (M): N 115.042 115.042 119.969 -4.927 RESID 21 (M): HA 3.354 3.354 3.382 -0.028 RESID 21 (M): CA 56.861 56.861 60.562 -3.701 RESID 21 (M): CB 30.538 30.538 32.440 -1.901 RESID 22 (E): N 118.882 118.882 119.352 -0.470 RESID 22 (E): HA 3.923 3.923 4.171 -0.248 RESID 22 (E): CA 56.675 56.675 59.488 -2.813 RESID 22 (E): CB 26.613 26.613 29.443 -2.830 RESID 23 (D): N 122.549 122.549 119.615 2.934 RESID 23 (D): HA 4.658 4.658 4.658 -0.000 RESID 23 (D): CA 55.053 55.053 57.444 -2.391 RESID 23 (D): CB 37.479 37.479 40.758 -3.279 RESID 24 (I): N 123.580 123.580 120.100 3.480 RESID 24 (I): HA 3.678 3.678 3.458 0.220 RESID 24 (I): CA 63.201 63.201 65.758 -2.558 RESID 24 (I): CB 35.138 35.138 37.685 -2.547 RESID 25 (E): N 120.591 120.591 119.692 0.899 RESID 25 (E): HA 3.885 3.885 3.957 -0.072 RESID 25 (E): CA 57.824 57.824 59.522 -1.698 RESID 25 (E): CB 25.883 25.883 29.514 -3.631 RESID 26 (I): N 121.350 121.350 119.788 1.562 RESID 26 (I): HA 3.718 3.718 3.804 -0.086 RESID 26 (I): CA 62.881 62.881 65.025 -2.144 RESID 26 (I): CB 35.324 35.324 37.699 -2.375 RESID 27 (A): N 120.204 120.204 122.793 -2.589 RESID 28 (Q): N 114.627 114.627 118.073 -3.446 RESID 28 (Q): CB 26.380 26.380 28.871 -2.491 RESID 29 (S): N 115.031 115.031 113.250 1.781 RESID 29 (S): HA 4.260 4.260 4.440 -0.180 RESID 29 (S): CA 57.768 57.768 58.582 -0.814 RESID 29 (S): CB 61.367 61.367 63.213 -1.846 RESID 30 (K): N 112.834 112.834 119.900 -7.066 RESID 30 (K): HA 4.228 4.228 3.868 0.360 RESID 30 (K): CA 56.103 56.103 57.331 -1.228 RESID 30 (K): CB 26.478 26.478 30.802 -4.324 RESID 31 (D): N 121.067 121.067 117.860 3.207 RESID 31 (D): HA 4.877 4.877 4.407 0.470 RESID 31 (D): CA 49.742 49.742 54.144 -4.402 RESID 31 (D): CB 38.652 38.652 41.909 -3.257 RESID 32 (Y): N 126.671 126.671 121.713 4.958 RESID 32 (Y): HA 3.311 3.311 4.657 -1.346 RESID 32 (Y): CA 57.951 57.951 59.905 -1.954 RESID 32 (Y): CB 36.158 36.158 38.694 -2.535 RESID 33 (E): N 115.884 115.884 118.669 -2.785 RESID 33 (E): HA 3.442 3.442 4.181 -0.739 RESID 33 (E): CA 56.757 56.757 58.147 -1.390 RESID 33 (E): CB 26.095 26.095 28.649 -2.554 RESID 34 (S): N 116.060 116.060 113.627 2.433 RESID 34 (S): HA 4.026 4.026 4.559 -0.533 RESID 34 (S): CA 58.953 58.953 59.349 -0.396 RESID 34 (S): CB 59.683 59.683 64.133 -4.450 RESID 35 (W): N 123.977 123.977 123.771 0.206 RESID 35 (W): CA 57.894 57.894 58.296 -0.402 RESID 35 (W): CB 25.531 25.531 30.841 -5.310 RESID 36 (K): N 117.633 117.633 121.001 -3.368 RESID 36 (K): HA 3.128 3.128 3.662 -0.534 RESID 36 (K): CA 55.998 55.998 58.921 -2.923 RESID 36 (K): CB 29.304 29.304 31.250 -1.946 RESID 37 (S): N 109.835 109.835 116.151 -6.316 RESID 37 (S): HA 3.989 3.989 4.203 -0.214 RESID 37 (S): CA 57.765 57.765 60.842 -3.077 RESID 37 (S): CB 60.606 60.606 62.850 -2.244 RESID 38 (R): N 119.946 119.946 118.093 1.853 RESID 38 (R): HA 4.144 4.144 4.337 -0.193 RESID 38 (R): CA 51.208 51.208 55.709 -4.501 RESID 38 (R): CB 25.717 25.717 30.108 -4.391 RESID 39 (F): N 117.529 117.529 118.042 -0.513 RESID 39 (F): HA 4.855 4.855 4.649 0.206 RESID 39 (F): CA 54.234 54.234 57.916 -3.682 RESID 39 (F): CB 37.547 37.547 40.338 -2.791 RESID 40 (T): N 113.296 113.296 113.515 -0.219 RESID 40 (T): HA 3.991 3.991 4.395 -0.404 RESID 40 (T): CA 59.704 59.704 61.399 -1.695 RESID 40 (T): CB 66.175 66.175 70.171 -3.996 RESID 41 (K): N 124.924 124.924 119.592 5.332 RESID 41 (K): HA 3.713 3.713 4.090 -0.377 RESID 41 (K): CA 57.650 57.650 59.375 -1.725 RESID 41 (K): CB 29.363 29.363 32.358 -2.995 RESID 42 (D): N 116.255 116.255 119.966 -3.711 RESID 42 (D): HA 4.343 4.343 4.495 -0.152 RESID 42 (D): CA 53.841 53.841 56.551 -2.710 RESID 42 (D): CB 37.703 37.703 40.772 -3.069 RESID 43 (L): N 119.134 119.134 118.217 0.917 RESID 43 (L): HA 4.320 4.320 4.642 -0.322 RESID 43 (L): CA 52.423 52.423 55.112 -2.689 RESID 43 (L): CB 40.023 40.023 41.330 -1.307 RESID 44 (Q): N 119.455 119.455 115.794 3.661 RESID 44 (Q): HA 3.466 3.466 4.162 -0.696 RESID 44 (Q): CA 57.437 57.437 56.753 0.684 RESID 44 (Q): CB 25.394 25.394 29.995 -4.601 RESID 45 (S): N 110.605 110.605 113.695 -3.090 RESID 45 (S): HA 4.211 4.211 4.599 -0.388 RESID 45 (S): CA 57.621 57.621 58.665 -1.044 RESID 45 (S): CB 60.094 60.094 64.096 -4.002 RESID 46 (S): N 115.075 115.075 116.120 -1.045 RESID 46 (S): HA 4.473 4.473 4.499 -0.026 RESID 46 (S): CA 55.739 55.739 58.291 -2.552 RESID 46 (S): CB 61.628 61.628 64.041 -2.413 RESID 47 (L): N 124.984 124.984 124.514 0.470 RESID 47 (L): HA 4.334 4.334 4.198 0.136 RESID 47 (L): CA 52.040 52.040 55.936 -3.896 RESID 47 (L): CB 39.810 39.810 41.194 -1.384 RESID 48 (T): N 111.152 111.152 112.158 -1.006 RESID 48 (T): HA 4.665 4.665 4.528 0.137 RESID 48 (T): CA 56.718 56.718 60.334 -3.616 RESID 48 (T): CB 69.103 69.103 71.353 -2.250 RESID 49 (E): N 124.552 124.552 123.639 0.913 RESID 49 (E): HA 3.194 3.194 3.725 -0.531 RESID 49 (E): CA 56.770 56.770 59.975 -3.205 RESID 49 (E): CB 26.148 26.148 29.154 -3.006 RESID 50 (E): N 118.615 118.615 118.992 -0.377 RESID 50 (E): HA 4.000 4.000 3.844 0.156 RESID 50 (E): CA 57.357 57.357 59.468 -2.111 RESID 50 (E): CB 26.511 26.511 29.179 -2.668 RESID 51 (S): N 116.380 116.380 113.974 2.406 RESID 51 (S): HA 4.256 4.256 4.315 -0.059 RESID 51 (S): CA 58.825 58.825 60.883 -2.058 RESID 51 (S): CB 59.884 59.884 62.876 -2.992 RESID 52 (Y): N 125.611 125.611 116.989 8.622 RESID 52 (Y): CB 36.647 36.647 38.313 -1.666 RESID 53 (D): N 119.653 119.653 122.109 -2.456 RESID 53 (D): HA 4.115 4.115 4.310 -0.195 RESID 53 (D): CA 54.553 54.553 57.660 -3.107 RESID 53 (D): CB 37.477 37.477 40.760 -3.283 RESID 54 (S): N 114.883 114.883 114.741 0.142 RESID 54 (S): HA 3.946 3.946 4.484 -0.538 RESID 54 (S): CA 59.741 59.741 59.155 0.586 RESID 54 (S): CB 59.750 59.750 62.288 -2.538 RESID 55 (Y): N 123.933 123.933 119.326 4.607 RESID 55 (Y): HA 4.361 4.361 4.631 -0.270 RESID 55 (Y): CA 57.213 57.213 60.155 -2.942 RESID 55 (Y): CB 34.024 34.024 39.621 -5.597 RESID 56 (L): N 119.758 119.758 122.111 -2.353 RESID 56 (L): HA 3.252 3.252 3.862 -0.610 RESID 56 (L): CA 54.681 54.681 58.755 -4.074 RESID 56 (L): CB 38.151 38.151 42.081 -3.930 RESID 57 (K): N 118.487 118.487 117.161 1.326 RESID 57 (K): HA 3.852 3.852 4.349 -0.497 RESID 57 (K): CA 56.090 56.090 58.204 -2.114 RESID 57 (K): CB 29.683 29.683 31.954 -2.271 RESID 58 (I): N 120.887 120.887 117.750 3.137 RESID 58 (I): HA 3.591 3.591 3.984 -0.393 RESID 58 (I): CA 61.366 61.366 62.710 -1.344 RESID 58 (I): CB 35.144 35.144 38.178 -3.034 RESID 59 (L): N 122.273 122.273 121.171 1.102 RESID 59 (L): HA 3.437 3.437 3.600 -0.163 RESID 59 (L): CA 54.847 54.847 58.081 -3.233 RESID 59 (L): CB 39.071 39.071 41.550 -2.478 RESID 60 (E): N 118.591 118.591 116.504 2.087 RESID 60 (E): HA 3.810 3.810 4.001 -0.191 RESID 60 (E): CA 56.156 56.156 58.560 -2.404 RESID 60 (E): CB 26.820 26.820 29.467 -2.647 RESID 61 (K): N 115.698 115.698 115.884 -0.186 RESID 61 (K): HA 4.029 4.029 4.426 -0.397 RESID 61 (K): CA 54.164 54.164 55.834 -1.670 RESID 61 (K): CB 29.581 29.581 32.104 -2.523 RESID 62 (Q): N 114.863 114.863 118.588 -3.725 RESID 62 (Q): HA 3.851 3.851 4.417 -0.566 RESID 62 (Q): CA 52.258 52.258 55.052 -2.794 RESID 62 (Q): CB 25.186 25.186 28.981 -3.795 RESID 63 (G): N 101.724 101.724 108.106 -6.382 RESID 63 (G): CA 41.815 41.815 45.420 -3.605 RESID 64 (E): N 118.731 118.731 120.438 -1.707 RESID 64 (E): HA 4.137 4.137 4.799 -0.662 RESID 64 (E): CA 54.598 54.598 53.720 0.878 RESID 64 (E): CB 28.312 28.312 32.744 -4.432 RESID 65 (F): N 123.366 123.366 123.707 -0.341 RESID 65 (F): HA 3.825 3.825 3.909 -0.084 RESID 65 (F): CA 57.419 57.419 59.387 -1.968 RESID 65 (F): CB 36.666 36.666 39.332 -2.666 RESID 66 (K): N 125.336 125.336 126.411 -1.075 RESID 66 (K): HA 4.168 4.168 4.012 0.156 RESID 66 (K): CA 53.226 53.226 56.026 -2.800 RESID 66 (K): CB 30.293 30.293 34.009 -3.716 RESID 67 (E): N 112.076 112.076 117.677 -5.601 RESID 67 (E): HA 4.069 4.069 3.949 0.120 RESID 67 (E): CA 52.907 52.907 56.076 -3.169 RESID 67 (E): CB 29.378 29.378 31.883 -2.505 RESID 68 (F): N 118.706 118.706 121.852 -3.146 RESID 68 (F): CB 38.408 38.408 39.390 -0.982 RESID 69 (G): N 112.889 112.889 110.639 2.250 RESID 69 (G): CA 41.353 41.353 43.669 -2.316 RESID 70 (K): N 122.409 122.409 119.506 2.903 RESID 70 (K): HA 4.085 4.085 4.232 -0.147 RESID 70 (K): CA 54.418 54.418 57.287 -2.869 RESID 70 (K): CB 31.197 31.197 33.436 -2.239 RESID 71 (C): N 118.509 118.509 122.714 -4.205 RESID 71 (C): HA 5.332 5.332 5.392 -0.060 RESID 71 (C): CA 54.655 54.655 56.754 -2.099 RESID 71 (C): CB 28.223 28.223 28.473 -0.250 RESID 72 (T): N 120.129 120.129 122.372 -2.243 RESID 72 (T): HA 4.272 4.272 4.401 -0.129 RESID 72 (T): CA 58.652 58.652 62.054 -3.402 RESID 72 (T): CB 68.199 68.199 69.793 -1.594 RESID 73 (Y): N 122.772 122.772 125.888 -3.116 RESID 73 (Y): HA 5.034 5.034 4.889 0.145 RESID 73 (Y): CA 55.497 55.497 57.849 -2.352 RESID 73 (Y): CB 38.271 38.271 39.703 -1.432 RESID 74 (L): N 117.980 117.980 120.075 -2.095 RESID 74 (L): HA 4.466 4.466 4.911 -0.445 RESID 74 (L): CA 51.805 51.805 53.731 -1.926 RESID 74 (L): CB 42.030 42.030 46.498 -4.468 RESID 75 (G): N 105.257 105.257 106.777 -1.520 RESID 75 (G): CA 42.799 42.799 44.077 -1.278 RESID 76 (Q): N 119.071 119.071 116.063 3.008 RESID 76 (Q): HA 4.938 4.938 5.084 -0.146 RESID 76 (Q): CA 52.495 52.495 54.882 -2.387 RESID 76 (Q): CB 30.498 30.498 32.907 -2.409 RESID 77 (I): N 123.550 123.550 122.083 1.467 RESID 77 (I): HA 4.992 4.992 5.134 -0.142 RESID 77 (I): CA 57.239 57.239 60.233 -2.994 RESID 77 (I): CB 36.664 36.664 40.142 -3.478 RESID 78 (K): N 127.532 127.532 127.856 -0.324 RESID 78 (K): HA 4.585 4.585 4.160 0.425 RESID 78 (K): CA 52.768 52.768 60.292 -7.524 RESID 78 (K): CB 32.536 32.536 32.873 -0.337 RESID 79 (D): N 128.019 128.019 116.553 11.466 RESID 79 (D): HA 4.168 4.168 4.688 -0.520 RESID 79 (D): CA 53.258 53.258 55.975 -2.717 RESID 79 (D): CB 36.826 36.826 42.104 -5.278 RESID 80 (N): N 110.608 110.608 115.370 -4.762 RESID 80 (N): HA 4.168 4.168 4.770 -0.602 RESID 80 (N): CA 51.912 51.912 53.186 -1.274 RESID 80 (N): CB 35.506 35.506 39.892 -4.386 RESID 81 (K): N 121.116 121.116 120.780 0.336 RESID 81 (K): HA 4.482 4.482 4.481 0.001 RESID 81 (K): CA 52.353 52.353 54.395 -2.042 RESID 81 (K): CB 32.119 32.119 33.807 -1.688 RESID 82 (K): N 119.259 119.259 123.102 -3.843 RESID 82 (K): HA 4.765 4.765 5.169 -0.404 RESID 82 (K): CA 52.722 52.722 55.397 -2.675 RESID 82 (K): CB 32.934 32.934 34.832 -1.898 RESID 83 (Y): N 118.176 118.176 119.438 -1.262 RESID 83 (Y): HA 5.275 5.275 4.928 0.347 RESID 83 (Y): CA 53.383 53.383 56.984 -3.601 RESID 83 (Y): CB 38.026 38.026 43.465 -5.439 RESID 84 (G): N 111.686 111.686 107.188 4.498 RESID 84 (G): CA 41.219 41.219 42.794 -1.575 RESID 85 (G): N 111.232 111.232 107.226 4.006 RESID 85 (G): CA 42.272 42.272 43.421 -1.149 RESID 86 (V): N 115.256 115.256 120.633 -5.377 RESID 86 (V): HA 5.127 5.127 4.891 0.236 RESID 86 (V): CA 55.741 55.741 60.392 -4.651 RESID 86 (V): CB 33.129 33.129 34.772 -1.643 RESID 87 (I): N 125.124 125.124 130.201 -5.077 RESID 87 (I): HA 5.206 5.206 4.360 0.846 RESID 87 (I): CA 57.168 57.168 60.735 -3.567 RESID 87 (I): CB 36.590 36.590 37.360 -0.770 RESID 88 (I): N 128.056 128.056 129.156 -1.100 RESID 88 (I): HA 5.146 5.146 4.592 0.554 RESID 88 (I): CA 55.356 55.356 59.533 -4.177 RESID 88 (I): CB 39.847 39.847 39.202 0.645 RESID 89 (V): N 128.326 128.326 130.805 -2.479 RESID 89 (V): HA 4.387 4.387 3.989 0.398 RESID 89 (V): CA 59.839 59.839 64.263 -4.425 RESID 89 (V): CB 30.295 30.295 32.132 -1.837 RESID 90 (V): N 128.738 128.738 128.784 -0.046 RESID 90 (V): HA 4.207 4.207 4.504 -0.297 RESID 90 (V): CA 59.722 59.722 61.119 -1.397 RESID 90 (V): CB 31.537 31.537 33.003 -1.466 RESID 91 (K): N 126.004 126.004 129.168 -3.164 RESID 91 (K): HA 4.629 4.629 4.456 0.173 RESID 91 (K): CA 52.972 52.972 55.703 -2.731 RESID 91 (K): CB 30.789 30.789 31.436 -0.647 RESID 92 (Y): N 123.932 123.932 123.856 0.076 RESID 92 (Y): HA 4.940 4.940 4.683 0.257 RESID 92 (Y): CA 53.905 53.905 58.509 -4.604 RESID 92 (Y): CB 39.331 39.331 39.382 -0.051 RESID 93 (E): N 122.195 122.195 121.263 0.932 RESID 93 (E): HA 3.834 3.834 4.067 -0.233 RESID 93 (E): CA 57.465 57.465 59.065 -1.600 RESID 93 (E): CB 28.695 28.695 30.103 -1.408 RESID 94 (E): N 110.219 110.219 115.491 -5.272 RESID 94 (E): HA 4.440 4.440 4.631 -0.191 RESID 94 (E): CA 52.555 52.555 55.816 -3.261 RESID 94 (E): CB 26.861 26.861 31.488 -4.627 RESID 95 (G): N 106.566 106.566 107.812 -1.246 RESID 95 (G): CA 42.542 42.542 45.586 -3.044 RESID 96 (N): N 116.707 116.707 122.543 -5.836 RESID 96 (N): HA 5.720 5.720 5.612 0.108 RESID 96 (N): CA 49.003 49.003 52.584 -3.581 RESID 96 (N): CB 37.602 37.602 39.680 -2.078 RESID 97 (V): N 122.002 122.002 125.255 -3.253 RESID 97 (V): HA 4.117 4.117 4.015 0.102 RESID 97 (V): CA 58.404 58.404 61.029 -2.625 RESID 97 (V): CB 33.456 33.456 30.556 2.900 RESID 98 (N): N 124.376 124.376 126.273 -1.897 RESID 98 (N): HA 5.135 5.135 4.754 0.381 RESID 98 (N): CA 48.630 48.630 52.594 -3.964 RESID 98 (N): CB 36.031 36.031 37.811 -1.780 RESID 99 (Y): N 123.932 123.932 124.980 -1.048 RESID 99 (Y): HA 4.640 4.640 4.561 0.079 RESID 99 (Y): CA 55.468 55.468 57.929 -2.461 RESID 99 (Y): CB 38.122 38.122 36.833 1.289 RESID 100 (S): N 115.327 115.327 120.458 -5.131 RESID 100 (S): HA 5.242 5.242 4.555 0.687 RESID 100 (S): CA 53.767 53.767 58.554 -4.787 RESID 100 (S): CB 60.649 60.649 62.450 -1.801 RESID 101 (L): N 130.521 130.521 128.695 1.826 RESID 101 (L): HA 4.978 4.978 4.778 0.200 RESID 101 (L): CA 51.756 51.756 53.663 -1.907 RESID 101 (L): CB 42.765 42.765 43.071 -0.306 RESID 102 (A): N 121.373 121.373 125.966 -4.593 RESID 102 (A): HA 4.994 4.994 5.179 -0.185 RESID 102 (A): CA 48.505 48.505 50.076 -1.571 RESID 102 (A): CB 19.355 19.355 22.710 -3.355 RESID 103 (Y): N 120.633 120.633 119.068 1.565 RESID 103 (Y): HA 5.311 5.311 5.373 -0.062 RESID 103 (Y): CA 55.519 55.519 54.433 1.086 RESID 103 (Y): CB 42.037 42.037 39.636 2.401 RESID 104 (D): N 118.129 118.129 119.726 -1.597 RESID 104 (D): HA 5.163 5.163 4.852 0.311 RESID 104 (D): CA 49.372 49.372 52.156 -2.784 RESID 104 (D): CB 39.054 39.054 43.693 -4.638 RESID 105 (E): N 115.031 115.031 118.854 -3.823 RESID 105 (E): HA 3.624 3.624 4.181 -0.557 RESID 105 (E): CA 55.976 55.976 58.457 -2.481 RESID 105 (E): CB 27.111 27.111 29.690 -2.579 RESID 106 (D): N 119.038 119.038 117.895 1.143 RESID 107 (M): N 111.995 111.995 116.345 -4.350 RESID 107 (M): HA 4.343 4.343 3.737 0.606 RESID 107 (M): CA 51.671 51.671 55.402 -3.731 RESID 107 (M): CB 21.629 21.629 30.344 -8.715 RESID 108 (N): N 117.079 117.079 116.248 0.831 RESID 108 (N): HA 5.111 5.111 5.314 -0.203 RESID 108 (N): CA 49.519 49.519 51.852 -2.333 RESID 108 (N): CB 37.221 37.221 40.641 -3.420 RESID 109 (L): N 122.211 122.211 123.633 -1.422 RESID 109 (L): HA 4.020 4.020 4.116 -0.096 RESID 109 (L): CA 52.898 52.898 55.759 -2.861 RESID 109 (L): CB 40.774 40.774 38.640 2.134 RESID 110 (V): N 109.806 109.806 128.349 -18.543 RESID 110 (V): HA 4.551 4.551 4.176 0.375 RESID 110 (V): CA 57.276 57.276 62.937 -5.661 RESID 110 (V): CB 30.242 30.242 33.598 -3.356 RESID 111 (S): N 113.487 113.487 115.069 -1.582 RESID 111 (S): HA 4.476 4.476 4.605 -0.129 RESID 111 (S): CA 55.637 55.637 58.292 -2.655 RESID 111 (S): CB 61.288 61.288 64.452 -3.164 RESID 112 (F): N 126.988 126.988 126.816 0.172 RESID 112 (F): HA 4.991 4.991 4.650 0.341 RESID 112 (F): CA 55.305 55.305 57.486 -2.181 RESID 112 (F): CB 40.128 40.128 40.511 -0.383 RESID 113 (T): N 120.333 120.333 123.084 -2.751 RESID 113 (T): HA 4.775 4.775 4.741 0.034 RESID 113 (T): CA 57.888 57.888 61.040 -3.152 RESID 113 (T): CB 69.193 69.193 71.931 -2.738 N HA C CA CB H RESID 3 (I): 1.671 -0.010 ----- -1.501 -0.626 ----- RESID 4 (L): -0.547 0.197 ----- -4.436 -1.313 ----- RESID 5 (K): 1.976 0.151 ----- -3.444 -2.439 ----- RESID 6 (E): 1.538 -0.233 ----- -3.934 -1.376 ----- RESID 7 (L): -3.083 -0.439 ----- -2.420 -1.970 ----- RESID 8 (P): ----- -0.128 ----- -2.956 -3.319 ----- RESID 9 (E): 2.917 -0.148 ----- -2.585 -2.700 ----- RESID 10 (G): 1.449 ----- ----- -2.430 ----- ----- RESID 11 (F): -0.669 -0.099 ----- -2.146 -1.552 ----- RESID 12 (D): 1.074 0.118 ----- -3.332 -0.989 ----- RESID 13 (K): 0.944 0.002 ----- -2.164 -2.099 ----- RESID 14 (E): 0.476 -0.074 ----- -2.979 -3.327 ----- RESID 15 (T): -0.189 -0.295 ----- -2.966 -3.288 ----- RESID 16 (V): -1.111 -0.648 ----- -2.211 -2.873 ----- RESID 17 (R): -0.577 -0.177 ----- -1.867 -2.697 ----- RESID 18 (K): -3.289 -0.234 ----- -2.129 -2.664 ----- RESID 19 (Q): 1.086 -0.559 ----- -1.057 -0.243 ----- RESID 20 (A): -0.116 -0.022 ----- -1.842 -2.820 ----- RESID 21 (M): -4.927 -0.028 ----- -3.701 -1.901 ----- RESID 22 (E): -0.470 -0.248 ----- -2.813 -2.830 ----- RESID 23 (D): 2.934 -0.000 ----- -2.391 -3.279 ----- RESID 24 (I): 3.480 0.220 ----- -2.558 -2.547 ----- RESID 25 (E): 0.899 -0.072 ----- -1.698 -3.631 ----- RESID 26 (I): 1.562 -0.086 ----- -2.144 -2.375 ----- RESID 27 (A): -2.589 ----- ----- ----- ----- ----- RESID 28 (Q): -3.446 ----- ----- ----- -2.491 ----- RESID 29 (S): 1.781 -0.180 ----- -0.814 -1.846 ----- RESID 30 (K): -7.066 0.360 ----- -1.228 -4.324 ----- RESID 31 (D): 3.207 0.470 ----- -4.402 -3.257 ----- RESID 32 (Y): 4.958 -1.346 ----- -1.954 -2.535 ----- RESID 33 (E): -2.785 -0.739 ----- -1.390 -2.554 ----- RESID 34 (S): 2.433 -0.533 ----- -0.396 -4.450 ----- RESID 35 (W): 0.206 ----- ----- -0.402 -5.310 ----- RESID 36 (K): -3.368 -0.534 ----- -2.923 -1.946 ----- RESID 37 (S): -6.316 -0.214 ----- -3.077 -2.244 ----- RESID 38 (R): 1.853 -0.193 ----- -4.501 -4.391 ----- RESID 39 (F): -0.513 0.206 ----- -3.682 -2.791 ----- RESID 40 (T): -0.219 -0.404 ----- -1.695 -3.996 ----- RESID 41 (K): 5.332 -0.377 ----- -1.725 -2.995 ----- RESID 42 (D): -3.711 -0.152 ----- -2.710 -3.069 ----- RESID 43 (L): 0.917 -0.322 ----- -2.689 -1.307 ----- RESID 44 (Q): 3.661 -0.696 ----- 0.684 -4.601 ----- RESID 45 (S): -3.090 -0.388 ----- -1.044 -4.002 ----- RESID 46 (S): -1.045 -0.026 ----- -2.552 -2.413 ----- RESID 47 (L): 0.470 0.136 ----- -3.896 -1.384 ----- RESID 48 (T): -1.006 0.137 ----- -3.616 -2.250 ----- RESID 49 (E): 0.913 -0.531 ----- -3.205 -3.006 ----- RESID 50 (E): -0.377 0.156 ----- -2.111 -2.668 ----- RESID 51 (S): 2.406 -0.059 ----- -2.058 -2.992 ----- RESID 52 (Y): 8.622 ----- ----- ----- -1.666 ----- RESID 53 (D): -2.456 -0.195 ----- -3.107 -3.283 ----- RESID 54 (S): 0.142 -0.538 ----- 0.586 -2.538 ----- RESID 55 (Y): 4.607 -0.270 ----- -2.942 -5.597 ----- RESID 56 (L): -2.353 -0.610 ----- -4.074 -3.930 ----- RESID 57 (K): 1.326 -0.497 ----- -2.114 -2.271 ----- RESID 58 (I): 3.137 -0.393 ----- -1.344 -3.034 ----- RESID 59 (L): 1.102 -0.163 ----- -3.233 -2.478 ----- RESID 60 (E): 2.087 -0.191 ----- -2.404 -2.647 ----- RESID 61 (K): -0.186 -0.397 ----- -1.670 -2.523 ----- RESID 62 (Q): -3.725 -0.566 ----- -2.794 -3.795 ----- RESID 63 (G): -6.382 ----- ----- -3.605 ----- ----- RESID 64 (E): -1.707 -0.662 ----- 0.878 -4.432 ----- RESID 65 (F): -0.341 -0.084 ----- -1.968 -2.666 ----- RESID 66 (K): -1.075 0.156 ----- -2.800 -3.716 ----- RESID 67 (E): -5.601 0.120 ----- -3.169 -2.505 ----- RESID 68 (F): -3.146 ----- ----- ----- -0.982 ----- RESID 69 (G): 2.250 ----- ----- -2.316 ----- ----- RESID 70 (K): 2.903 -0.147 ----- -2.869 -2.239 ----- RESID 71 (C): -4.205 -0.060 ----- -2.099 -0.250 ----- RESID 72 (T): -2.243 -0.129 ----- -3.402 -1.594 ----- RESID 73 (Y): -3.116 0.145 ----- -2.352 -1.432 ----- RESID 74 (L): -2.095 -0.445 ----- -1.926 -4.468 ----- RESID 75 (G): -1.520 ----- ----- -1.278 ----- ----- RESID 76 (Q): 3.008 -0.146 ----- -2.387 -2.409 ----- RESID 77 (I): 1.467 -0.142 ----- -2.994 -3.478 ----- RESID 78 (K): -0.324 0.425 ----- -7.524 -0.337 ----- RESID 79 (D): 11.466 -0.520 ----- -2.717 -5.278 ----- RESID 80 (N): -4.762 -0.602 ----- -1.274 -4.386 ----- RESID 81 (K): 0.336 0.001 ----- -2.042 -1.688 ----- RESID 82 (K): -3.843 -0.404 ----- -2.675 -1.898 ----- RESID 83 (Y): -1.262 0.347 ----- -3.601 -5.439 ----- RESID 84 (G): 4.498 ----- ----- -1.575 ----- ----- RESID 85 (G): 4.006 ----- ----- -1.149 ----- ----- RESID 86 (V): -5.377 0.236 ----- -4.651 -1.643 ----- RESID 87 (I): -5.077 0.846 ----- -3.567 -0.770 ----- RESID 88 (I): -1.100 0.554 ----- -4.177 0.645 ----- RESID 89 (V): -2.479 0.398 ----- -4.425 -1.837 ----- RESID 90 (V): -0.046 -0.297 ----- -1.397 -1.466 ----- RESID 91 (K): -3.164 0.173 ----- -2.731 -0.647 ----- RESID 92 (Y): 0.076 0.257 ----- -4.604 -0.051 ----- RESID 93 (E): 0.932 -0.233 ----- -1.600 -1.408 ----- RESID 94 (E): -5.272 -0.191 ----- -3.261 -4.627 ----- RESID 95 (G): -1.246 ----- ----- -3.044 ----- ----- RESID 96 (N): -5.836 0.108 ----- -3.581 -2.078 ----- RESID 97 (V): -3.253 0.102 ----- -2.625 2.900 ----- RESID 98 (N): -1.897 0.381 ----- -3.964 -1.780 ----- RESID 99 (Y): -1.048 0.079 ----- -2.461 1.289 ----- RESID 100 (S): -5.131 0.687 ----- -4.787 -1.801 ----- RESID 101 (L): 1.826 0.200 ----- -1.907 -0.306 ----- RESID 102 (A): -4.593 -0.185 ----- -1.571 -3.355 ----- RESID 103 (Y): 1.565 -0.062 ----- 1.086 2.401 ----- RESID 104 (D): -1.597 0.311 ----- -2.784 -4.638 ----- RESID 105 (E): -3.823 -0.557 ----- -2.481 -2.579 ----- RESID 106 (D): 1.143 ----- ----- ----- ----- ----- RESID 107 (M): -4.350 0.606 ----- -3.731 -8.715 ----- RESID 108 (N): 0.831 -0.203 ----- -2.333 -3.420 ----- RESID 109 (L): -1.422 -0.096 ----- -2.861 2.134 ----- RESID 110 (V): -18.543 0.375 ----- -5.661 -3.356 ----- RESID 111 (S): -1.582 -0.129 ----- -2.655 -3.164 ----- RESID 112 (F): 0.172 0.341 ----- -2.181 -0.383 ----- RESID 113 (T): -2.751 0.034 ----- -3.152 -2.738 ----- DATA CS_STAT_INFO N RMS: 3.617 ppm Count: 110 Average Difference: 0.662 +/- 3.572 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 106 Average Difference: 0.081 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.857 ppm Count: 107 Average Difference: 2.553 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 2.970 ppm Count: 103 Average Difference: 2.454 +/- 1.681 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.706 -0.260 RESID 2 (E): CA 53.359 53.359 55.024 -1.665 RESID 2 (E): CB 29.108 29.108 31.400 -2.292 RESID 3 (I): N 123.144 123.144 120.392 2.752 RESID 3 (I): HA 4.358 4.358 4.393 -0.035 RESID 3 (I): CA 57.727 57.727 59.116 -1.389 RESID 3 (I): CB 35.665 35.665 37.922 -2.257 RESID 4 (L): N 127.461 127.461 128.324 -0.863 RESID 4 (L): HA 4.554 4.554 4.564 -0.010 RESID 4 (L): CA 51.011 51.011 53.938 -2.927 RESID 4 (L): CB 41.209 41.209 42.590 -1.381 RESID 5 (K): N 121.611 121.611 120.730 0.881 RESID 5 (K): HA 4.436 4.436 4.248 0.188 RESID 5 (K): CA 53.150 53.150 56.436 -3.286 RESID 5 (K): CB 29.359 29.359 31.697 -2.338 RESID 6 (E): N 115.825 115.825 115.612 0.213 RESID 6 (E): HA 4.269 4.269 4.570 -0.301 RESID 6 (E): CA 51.331 51.331 54.901 -3.570 RESID 6 (E): CB 29.583 29.583 31.544 -1.960 RESID 7 (L): N 118.967 118.967 122.143 -3.176 RESID 7 (L): HA 4.311 4.311 4.539 -0.228 RESID 7 (L): CA 50.182 50.182 53.083 -2.901 RESID 7 (L): CB 39.422 39.422 41.279 -1.857 RESID 8 (P): HA 4.432 4.432 4.520 -0.088 RESID 8 (P): CA 59.119 59.119 62.318 -3.199 RESID 8 (P): CB 29.306 29.306 32.393 -3.087 RESID 9 (E): N 121.059 121.059 119.448 1.611 RESID 9 (E): HA 4.033 4.033 4.161 -0.128 RESID 9 (E): CA 55.281 55.281 57.156 -1.875 RESID 9 (E): CB 26.864 26.864 29.806 -2.942 RESID 10 (G): N 112.279 112.279 112.113 0.166 RESID 10 (G): CA 42.029 42.029 44.416 -2.387 RESID 11 (F): N 117.612 117.612 118.029 -0.417 RESID 11 (F): HA 4.660 4.660 4.844 -0.184 RESID 11 (F): CA 54.280 54.280 56.256 -1.976 RESID 11 (F): CB 39.721 39.721 40.962 -1.240 RESID 12 (D): N 121.568 121.568 121.085 0.483 RESID 12 (D): HA 4.875 4.875 4.789 0.086 RESID 12 (D): CA 49.676 49.676 52.703 -3.027 RESID 12 (D): CB 42.307 42.307 42.737 -0.430 RESID 13 (K): N 125.770 125.770 124.547 1.223 RESID 13 (K): HA 3.294 3.294 3.326 -0.032 RESID 13 (K): CA 58.046 58.046 59.596 -1.550 RESID 13 (K): CB 30.216 30.216 32.284 -2.068 RESID 14 (E): N 118.590 118.590 118.360 0.230 RESID 14 (E): HA 4.090 4.090 4.319 -0.229 RESID 14 (E): CA 56.364 56.364 58.943 -2.579 RESID 14 (E): CB 26.479 26.479 29.758 -3.279 RESID 15 (T): N 118.372 118.372 117.744 0.628 RESID 15 (T): HA 3.737 3.737 4.021 -0.284 RESID 15 (T): CA 63.974 63.974 67.059 -3.085 RESID 15 (T): CB 65.565 65.565 68.421 -2.856 RESID 16 (V): N 121.083 121.083 120.865 0.218 RESID 16 (V): HA 3.329 3.329 3.440 -0.111 RESID 16 (V): CA 64.214 64.214 65.864 -1.650 RESID 16 (V): CB 29.011 29.011 31.159 -2.148 RESID 17 (R): N 119.409 119.409 118.699 0.710 RESID 17 (R): HA 3.737 3.737 3.981 -0.244 RESID 17 (R): CA 58.049 58.049 59.437 -1.388 RESID 17 (R): CB 27.401 27.401 30.422 -3.021 RESID 18 (K): N 116.168 116.168 118.890 -2.722 RESID 18 (K): HA 3.800 3.800 4.035 -0.235 RESID 18 (K): CA 57.031 57.031 59.282 -2.251 RESID 18 (K): CB 29.801 29.801 32.140 -2.339 RESID 19 (Q): N 120.008 120.008 116.330 3.678 RESID 19 (Q): HA 3.767 3.767 4.358 -0.591 RESID 19 (Q): CA 54.492 54.492 56.399 -1.907 RESID 19 (Q): CB 26.490 26.490 28.022 -1.532 RESID 20 (A): N 122.405 122.405 123.179 -0.774 RESID 20 (A): HA 4.404 4.404 4.597 -0.193 RESID 20 (A): CA 52.036 52.036 54.115 -2.079 RESID 20 (A): CB 16.407 16.407 19.164 -2.757 RESID 21 (M): N 115.042 115.042 119.631 -4.589 RESID 21 (M): HA 3.354 3.354 3.573 -0.219 RESID 21 (M): CA 56.861 56.861 60.460 -3.599 RESID 21 (M): CB 30.538 30.538 32.571 -2.033 RESID 22 (E): N 118.882 118.882 118.849 0.033 RESID 22 (E): HA 3.923 3.923 4.201 -0.278 RESID 22 (E): CA 56.675 56.675 59.190 -2.515 RESID 22 (E): CB 26.613 26.613 29.463 -2.850 RESID 23 (D): N 122.549 122.549 119.594 2.955 RESID 23 (D): HA 4.658 4.658 4.599 0.059 RESID 23 (D): CA 55.053 55.053 57.516 -2.463 RESID 23 (D): CB 37.479 37.479 40.221 -2.742 RESID 24 (I): N 123.580 123.580 120.935 2.645 RESID 24 (I): HA 3.678 3.678 3.886 -0.208 RESID 24 (I): CA 63.201 63.201 65.532 -2.331 RESID 24 (I): CB 35.138 35.138 37.944 -2.805 RESID 25 (E): N 120.591 120.591 120.739 -0.148 RESID 25 (E): HA 3.885 3.885 3.947 -0.062 RESID 25 (E): CA 57.824 57.824 59.832 -2.008 RESID 25 (E): CB 25.883 25.883 29.600 -3.717 RESID 26 (I): N 121.350 121.350 117.829 3.521 RESID 26 (I): HA 3.718 3.718 3.720 -0.002 RESID 26 (I): CA 62.881 62.881 64.419 -1.538 RESID 26 (I): CB 35.324 35.324 37.664 -2.340 RESID 27 (A): N 120.204 120.204 122.481 -2.277 RESID 28 (Q): N 114.627 114.627 118.511 -3.884 RESID 28 (Q): CB 26.380 26.380 28.979 -2.599 RESID 29 (S): N 115.031 115.031 112.396 2.635 RESID 29 (S): HA 4.260 4.260 4.494 -0.234 RESID 29 (S): CA 57.768 57.768 58.179 -0.411 RESID 29 (S): CB 61.367 61.367 63.213 -1.846 RESID 30 (K): N 112.834 112.834 118.555 -5.721 RESID 30 (K): HA 4.228 4.228 3.646 0.582 RESID 30 (K): CA 56.103 56.103 56.946 -0.843 RESID 30 (K): CB 26.478 26.478 29.746 -3.268 RESID 31 (D): N 121.067 121.067 120.506 0.561 RESID 31 (D): HA 4.877 4.877 4.134 0.743 RESID 31 (D): CA 49.742 49.742 52.456 -2.714 RESID 31 (D): CB 38.652 38.652 43.590 -4.938 RESID 32 (Y): N 126.671 126.671 120.542 6.129 RESID 32 (Y): HA 3.311 3.311 4.768 -1.457 RESID 32 (Y): CA 57.951 57.951 58.048 -0.097 RESID 32 (Y): CB 36.158 36.158 39.833 -3.675 RESID 33 (E): N 115.884 115.884 117.297 -1.413 RESID 33 (E): HA 3.442 3.442 4.523 -1.081 RESID 33 (E): CA 56.757 56.757 57.370 -0.613 RESID 33 (E): CB 26.095 26.095 31.704 -5.609 RESID 34 (S): N 116.060 116.060 115.086 0.974 RESID 34 (S): HA 4.026 4.026 4.469 -0.443 RESID 34 (S): CA 58.953 58.953 60.223 -1.270 RESID 34 (S): CB 59.683 59.683 63.632 -3.949 RESID 35 (W): N 123.977 123.977 123.730 0.247 RESID 35 (W): CA 57.894 57.894 60.179 -2.285 RESID 35 (W): CB 25.531 25.531 29.580 -4.049 RESID 36 (K): N 117.633 117.633 119.026 -1.393 RESID 36 (K): HA 3.128 3.128 4.020 -0.892 RESID 36 (K): CA 55.998 55.998 59.910 -3.912 RESID 36 (K): CB 29.304 29.304 32.149 -2.845 RESID 37 (S): N 109.835 109.835 113.554 -3.719 RESID 37 (S): HA 3.989 3.989 4.210 -0.221 RESID 37 (S): CA 57.765 57.765 60.449 -2.684 RESID 37 (S): CB 60.606 60.606 63.084 -2.478 RESID 38 (R): N 119.946 119.946 118.412 1.534 RESID 38 (R): HA 4.144 4.144 4.090 0.054 RESID 38 (R): CA 51.208 51.208 56.213 -5.005 RESID 38 (R): CB 25.717 25.717 29.899 -4.182 RESID 39 (F): N 117.529 117.529 117.414 0.115 RESID 39 (F): HA 4.855 4.855 4.902 -0.047 RESID 39 (F): CA 54.234 54.234 57.965 -3.731 RESID 39 (F): CB 37.547 37.547 39.580 -2.033 RESID 40 (T): N 113.296 113.296 116.182 -2.886 RESID 40 (T): HA 3.991 3.991 4.253 -0.262 RESID 40 (T): CA 59.704 59.704 62.263 -2.559 RESID 40 (T): CB 66.175 66.175 70.604 -4.429 RESID 41 (K): N 124.924 124.924 123.049 1.875 RESID 41 (K): HA 3.713 3.713 3.984 -0.271 RESID 41 (K): CA 57.650 57.650 60.139 -2.490 RESID 41 (K): CB 29.363 29.363 32.279 -2.916 RESID 42 (D): N 116.255 116.255 119.607 -3.352 RESID 42 (D): HA 4.343 4.343 4.434 -0.091 RESID 42 (D): CA 53.841 53.841 57.631 -3.790 RESID 42 (D): CB 37.703 37.703 41.172 -3.469 RESID 43 (L): N 119.134 119.134 120.427 -1.293 RESID 43 (L): HA 4.320 4.320 4.035 0.285 RESID 43 (L): CA 52.423 52.423 56.988 -4.565 RESID 43 (L): CB 40.023 40.023 41.889 -1.866 RESID 44 (Q): N 119.455 119.455 118.262 1.193 RESID 44 (Q): HA 3.466 3.466 3.987 -0.521 RESID 44 (Q): CA 57.437 57.437 58.952 -1.515 RESID 44 (Q): CB 25.394 25.394 28.610 -3.216 RESID 45 (S): N 110.605 110.605 112.701 -2.096 RESID 45 (S): HA 4.211 4.211 4.472 -0.261 RESID 45 (S): CA 57.621 57.621 60.021 -2.400 RESID 45 (S): CB 60.094 60.094 63.715 -3.621 RESID 46 (S): N 115.075 115.075 116.040 -0.965 RESID 46 (S): HA 4.473 4.473 4.465 0.008 RESID 46 (S): CA 55.739 55.739 58.795 -3.056 RESID 46 (S): CB 61.628 61.628 63.859 -2.231 RESID 47 (L): N 124.984 124.984 121.486 3.498 RESID 47 (L): HA 4.334 4.334 4.087 0.247 RESID 47 (L): CA 52.040 52.040 55.180 -3.140 RESID 47 (L): CB 39.810 39.810 42.549 -2.739 RESID 48 (T): N 111.152 111.152 111.814 -0.662 RESID 48 (T): HA 4.665 4.665 4.554 0.111 RESID 48 (T): CA 56.718 56.718 60.161 -3.443 RESID 48 (T): CB 69.103 69.103 70.952 -1.849 RESID 49 (E): N 124.552 124.552 123.355 1.197 RESID 49 (E): HA 3.194 3.194 4.056 -0.862 RESID 49 (E): CA 56.770 56.770 59.630 -2.860 RESID 49 (E): CB 26.148 26.148 29.502 -3.354 RESID 50 (E): N 118.615 118.615 119.825 -1.210 RESID 50 (E): HA 4.000 4.000 4.104 -0.104 RESID 50 (E): CA 57.357 57.357 58.978 -1.621 RESID 50 (E): CB 26.511 26.511 29.236 -2.725 RESID 51 (S): N 116.380 116.380 113.747 2.633 RESID 51 (S): HA 4.256 4.256 4.302 -0.046 RESID 51 (S): CA 58.825 58.825 60.640 -1.815 RESID 51 (S): CB 59.884 59.884 63.153 -3.269 RESID 52 (Y): N 125.611 125.611 115.862 9.749 RESID 52 (Y): CB 36.647 36.647 38.266 -1.619 RESID 53 (D): N 119.653 119.653 119.354 0.299 RESID 53 (D): HA 4.115 4.115 4.786 -0.671 RESID 53 (D): CA 54.553 54.553 54.649 -0.096 RESID 53 (D): CB 37.477 37.477 42.859 -5.383 RESID 54 (S): N 114.883 114.883 117.597 -2.714 RESID 54 (S): HA 3.946 3.946 4.091 -0.145 RESID 54 (S): CA 59.741 59.741 61.721 -1.980 RESID 54 (S): CB 59.750 59.750 63.338 -3.588 RESID 55 (Y): N 123.933 123.933 123.818 0.115 RESID 55 (Y): HA 4.361 4.361 4.256 0.105 RESID 55 (Y): CA 57.213 57.213 61.629 -4.415 RESID 55 (Y): CB 34.024 34.024 38.523 -4.499 RESID 56 (L): N 119.758 119.758 118.324 1.434 RESID 56 (L): HA 3.252 3.252 3.774 -0.522 RESID 56 (L): CA 54.681 54.681 57.133 -2.452 RESID 56 (L): CB 38.151 38.151 41.461 -3.310 RESID 57 (K): N 118.487 118.487 119.859 -1.372 RESID 57 (K): HA 3.852 3.852 4.207 -0.355 RESID 57 (K): CA 56.090 56.090 59.170 -3.080 RESID 57 (K): CB 29.683 29.683 31.838 -2.155 RESID 58 (I): N 120.887 120.887 118.025 2.862 RESID 58 (I): HA 3.591 3.591 3.706 -0.115 RESID 58 (I): CA 61.366 61.366 64.642 -3.276 RESID 58 (I): CB 35.144 35.144 37.922 -2.778 RESID 59 (L): N 122.273 122.273 121.008 1.265 RESID 59 (L): HA 3.437 3.437 3.688 -0.251 RESID 59 (L): CA 54.847 54.847 57.864 -3.017 RESID 59 (L): CB 39.071 39.071 41.432 -2.361 RESID 60 (E): N 118.591 118.591 116.626 1.965 RESID 60 (E): HA 3.810 3.810 4.038 -0.228 RESID 60 (E): CA 56.156 56.156 58.489 -2.333 RESID 60 (E): CB 26.820 26.820 29.733 -2.913 RESID 61 (K): N 115.698 115.698 114.727 0.971 RESID 61 (K): HA 4.029 4.029 4.442 -0.413 RESID 61 (K): CA 54.164 54.164 56.388 -2.224 RESID 61 (K): CB 29.581 29.581 32.536 -2.955 RESID 62 (Q): N 114.863 114.863 118.791 -3.928 RESID 62 (Q): HA 3.851 3.851 4.349 -0.498 RESID 62 (Q): CA 52.258 52.258 55.239 -2.981 RESID 62 (Q): CB 25.186 25.186 29.491 -4.304 RESID 63 (G): N 101.724 101.724 108.521 -6.797 RESID 63 (G): CA 41.815 41.815 44.857 -3.042 RESID 64 (E): N 118.731 118.731 119.838 -1.107 RESID 64 (E): HA 4.137 4.137 4.868 -0.731 RESID 64 (E): CA 54.598 54.598 54.267 0.331 RESID 64 (E): CB 28.312 28.312 33.398 -5.086 RESID 65 (F): N 123.366 123.366 122.472 0.894 RESID 65 (F): HA 3.825 3.825 3.905 -0.080 RESID 65 (F): CA 57.419 57.419 59.535 -2.116 RESID 65 (F): CB 36.666 36.666 39.196 -2.530 RESID 66 (K): N 125.336 125.336 126.265 -0.929 RESID 66 (K): HA 4.168 4.168 4.040 0.128 RESID 66 (K): CA 53.226 53.226 55.894 -2.668 RESID 66 (K): CB 30.293 30.293 34.271 -3.978 RESID 67 (E): N 112.076 112.076 117.187 -5.111 RESID 67 (E): HA 4.069 4.069 4.002 0.067 RESID 67 (E): CA 52.907 52.907 55.667 -2.760 RESID 67 (E): CB 29.378 29.378 32.122 -2.744 RESID 68 (F): N 118.706 118.706 121.041 -2.335 RESID 68 (F): CB 38.408 38.408 40.319 -1.911 RESID 69 (G): N 112.889 112.889 112.353 0.536 RESID 69 (G): CA 41.353 41.353 45.453 -4.100 RESID 70 (K): N 122.409 122.409 118.351 4.058 RESID 70 (K): HA 4.085 4.085 4.627 -0.542 RESID 70 (K): CA 54.418 54.418 55.144 -0.726 RESID 70 (K): CB 31.197 31.197 35.648 -4.451 RESID 71 (C): N 118.509 118.509 119.556 -1.047 RESID 71 (C): HA 5.332 5.332 5.596 -0.264 RESID 71 (C): CA 54.655 54.655 56.773 -2.119 RESID 71 (C): CB 28.223 28.223 28.648 -0.425 RESID 72 (T): N 120.129 120.129 122.247 -2.118 RESID 72 (T): HA 4.272 4.272 4.534 -0.262 RESID 72 (T): CA 58.652 58.652 61.594 -2.942 RESID 72 (T): CB 68.199 68.199 70.291 -2.092 RESID 73 (Y): N 122.772 122.772 126.043 -3.271 RESID 73 (Y): HA 5.034 5.034 4.829 0.205 RESID 73 (Y): CA 55.497 55.497 58.325 -2.828 RESID 73 (Y): CB 38.271 38.271 39.618 -1.347 RESID 74 (L): N 117.980 117.980 119.148 -1.168 RESID 74 (L): HA 4.466 4.466 4.831 -0.365 RESID 74 (L): CA 51.805 51.805 54.071 -2.266 RESID 74 (L): CB 42.030 42.030 46.200 -4.170 RESID 75 (G): N 105.257 105.257 106.068 -0.811 RESID 75 (G): CA 42.799 42.799 45.070 -2.271 RESID 76 (Q): N 119.071 119.071 118.847 0.224 RESID 76 (Q): HA 4.938 4.938 4.858 0.080 RESID 76 (Q): CA 52.495 52.495 54.722 -2.228 RESID 76 (Q): CB 30.498 30.498 33.230 -2.732 RESID 77 (I): N 123.550 123.550 120.395 3.155 RESID 77 (I): HA 4.992 4.992 5.260 -0.268 RESID 77 (I): CA 57.239 57.239 60.455 -3.216 RESID 77 (I): CB 36.664 36.664 41.167 -4.503 RESID 78 (K): N 127.532 127.532 127.413 0.119 RESID 78 (K): HA 4.585 4.585 4.608 -0.023 RESID 78 (K): CA 52.768 52.768 54.704 -1.936 RESID 78 (K): CB 32.536 32.536 32.746 -0.210 RESID 79 (D): N 128.019 128.019 125.780 2.239 RESID 79 (D): HA 4.168 4.168 4.279 -0.111 RESID 79 (D): CA 53.258 53.258 57.058 -3.800 RESID 79 (D): CB 36.826 36.826 39.779 -2.953 RESID 80 (N): N 110.608 110.608 117.627 -7.019 RESID 80 (N): HA 4.168 4.168 4.887 -0.719 RESID 80 (N): CA 51.912 51.912 53.054 -1.142 RESID 80 (N): CB 35.506 35.506 41.400 -5.894 RESID 81 (K): N 121.116 121.116 122.151 -1.035 RESID 81 (K): HA 4.482 4.482 4.753 -0.271 RESID 81 (K): CA 52.353 52.353 54.377 -2.024 RESID 81 (K): CB 32.119 32.119 34.810 -2.691 RESID 82 (K): N 119.259 119.259 123.861 -4.602 RESID 82 (K): HA 4.765 4.765 5.401 -0.636 RESID 82 (K): CA 52.722 52.722 55.402 -2.680 RESID 82 (K): CB 32.934 32.934 35.666 -2.732 RESID 83 (Y): N 118.176 118.176 119.388 -1.212 RESID 83 (Y): HA 5.275 5.275 4.835 0.440 RESID 83 (Y): CA 53.383 53.383 56.849 -3.466 RESID 83 (Y): CB 38.026 38.026 42.954 -4.928 RESID 84 (G): N 111.686 111.686 107.726 3.960 RESID 84 (G): CA 41.219 41.219 42.886 -1.667 RESID 85 (G): N 111.232 111.232 107.993 3.239 RESID 85 (G): CA 42.272 42.272 43.669 -1.397 RESID 86 (V): N 115.256 115.256 119.805 -4.549 RESID 86 (V): HA 5.127 5.127 4.919 0.208 RESID 86 (V): CA 55.741 55.741 60.603 -4.862 RESID 86 (V): CB 33.129 33.129 35.182 -2.053 RESID 87 (I): N 125.124 125.124 129.707 -4.583 RESID 87 (I): HA 5.206 5.206 4.569 0.637 RESID 87 (I): CA 57.168 57.168 60.715 -3.547 RESID 87 (I): CB 36.590 36.590 38.334 -1.744 RESID 88 (I): N 128.056 128.056 129.291 -1.235 RESID 88 (I): HA 5.146 5.146 4.785 0.361 RESID 88 (I): CA 55.356 55.356 59.025 -3.669 RESID 88 (I): CB 39.847 39.847 39.943 -0.096 RESID 89 (V): N 128.326 128.326 129.699 -1.373 RESID 89 (V): HA 4.387 4.387 4.359 0.028 RESID 89 (V): CA 59.839 59.839 62.478 -2.639 RESID 89 (V): CB 30.295 30.295 32.605 -2.310 RESID 90 (V): N 128.738 128.738 130.297 -1.559 RESID 90 (V): HA 4.207 4.207 4.712 -0.505 RESID 90 (V): CA 59.722 59.722 61.318 -1.596 RESID 90 (V): CB 31.537 31.537 33.429 -1.892 RESID 91 (K): N 126.004 126.004 127.509 -1.505 RESID 91 (K): HA 4.629 4.629 4.638 -0.009 RESID 91 (K): CA 52.972 52.972 55.160 -2.188 RESID 91 (K): CB 30.789 30.789 31.934 -1.145 RESID 92 (Y): N 123.932 123.932 125.082 -1.150 RESID 92 (Y): HA 4.940 4.940 4.603 0.337 RESID 92 (Y): CA 53.905 53.905 59.143 -5.238 RESID 92 (Y): CB 39.331 39.331 39.475 -0.144 RESID 93 (E): N 122.195 122.195 119.074 3.121 RESID 93 (E): HA 3.834 3.834 4.094 -0.260 RESID 93 (E): CA 57.465 57.465 59.052 -1.587 RESID 93 (E): CB 28.695 28.695 30.316 -1.621 RESID 94 (E): N 110.219 110.219 115.455 -5.236 RESID 94 (E): HA 4.440 4.440 4.572 -0.132 RESID 94 (E): CA 52.555 52.555 56.036 -3.481 RESID 94 (E): CB 26.861 26.861 31.431 -4.571 RESID 95 (G): N 106.566 106.566 107.924 -1.358 RESID 95 (G): CA 42.542 42.542 45.409 -2.867 RESID 96 (N): N 116.707 116.707 122.547 -5.840 RESID 96 (N): HA 5.720 5.720 5.878 -0.158 RESID 96 (N): CA 49.003 49.003 52.428 -3.425 RESID 96 (N): CB 37.602 37.602 40.849 -3.247 RESID 97 (V): N 122.002 122.002 124.603 -2.601 RESID 97 (V): HA 4.117 4.117 4.308 -0.191 RESID 97 (V): CA 58.404 58.404 60.819 -2.415 RESID 97 (V): CB 33.456 33.456 33.434 0.022 RESID 98 (N): N 124.376 124.376 126.689 -2.313 RESID 98 (N): HA 5.135 5.135 4.952 0.183 RESID 98 (N): CA 48.630 48.630 52.673 -4.043 RESID 98 (N): CB 36.031 36.031 37.580 -1.549 RESID 99 (Y): N 123.932 123.932 123.192 0.740 RESID 99 (Y): HA 4.640 4.640 4.293 0.347 RESID 99 (Y): CA 55.468 55.468 59.463 -3.995 RESID 99 (Y): CB 38.122 38.122 37.801 0.321 RESID 100 (S): N 115.327 115.327 120.664 -5.337 RESID 100 (S): HA 5.242 5.242 5.140 0.102 RESID 100 (S): CA 53.767 53.767 57.232 -3.465 RESID 100 (S): CB 60.649 60.649 63.315 -2.666 RESID 101 (L): N 130.521 130.521 128.601 1.920 RESID 101 (L): HA 4.978 4.978 4.883 0.095 RESID 101 (L): CA 51.756 51.756 53.315 -1.559 RESID 101 (L): CB 42.765 42.765 44.270 -1.505 RESID 102 (A): N 121.373 121.373 125.091 -3.718 RESID 102 (A): HA 4.994 4.994 5.248 -0.255 RESID 102 (A): CA 48.505 48.505 50.661 -2.156 RESID 102 (A): CB 19.355 19.355 22.883 -3.528 RESID 103 (Y): N 120.633 120.633 120.188 0.445 RESID 103 (Y): HA 5.311 5.311 5.778 -0.467 RESID 103 (Y): CA 55.519 55.519 55.727 -0.208 RESID 103 (Y): CB 42.037 42.037 42.023 0.014 RESID 104 (D): N 118.129 118.129 119.756 -1.627 RESID 104 (D): HA 5.163 5.163 4.520 0.643 RESID 104 (D): CA 49.372 49.372 51.837 -2.465 RESID 104 (D): CB 39.054 39.054 41.688 -2.634 RESID 105 (E): N 115.031 115.031 117.960 -2.929 RESID 105 (E): HA 3.624 3.624 4.213 -0.589 RESID 105 (E): CA 55.976 55.976 58.028 -2.051 RESID 105 (E): CB 27.111 27.111 29.741 -2.630 RESID 106 (D): N 119.038 119.038 117.562 1.476 RESID 107 (M): N 111.995 111.995 112.926 -0.931 RESID 107 (M): HA 4.343 4.343 4.090 0.253 RESID 107 (M): CA 51.671 51.671 56.176 -4.505 RESID 107 (M): CB 21.629 21.629 29.740 -8.111 RESID 108 (N): N 117.079 117.079 115.978 1.101 RESID 108 (N): HA 5.111 5.111 5.073 0.038 RESID 108 (N): CA 49.519 49.519 52.396 -2.877 RESID 108 (N): CB 37.221 37.221 39.897 -2.676 RESID 109 (L): N 122.211 122.211 121.914 0.297 RESID 109 (L): HA 4.020 4.020 4.168 -0.148 RESID 109 (L): CA 52.898 52.898 56.241 -3.343 RESID 109 (L): CB 40.774 40.774 41.613 -0.839 RESID 110 (V): N 109.806 109.806 126.331 -16.525 RESID 110 (V): HA 4.551 4.551 4.381 0.170 RESID 110 (V): CA 57.276 57.276 62.574 -5.298 RESID 110 (V): CB 30.242 30.242 33.762 -3.520 RESID 111 (S): N 113.487 113.487 115.318 -1.831 RESID 111 (S): HA 4.476 4.476 4.661 -0.185 RESID 111 (S): CA 55.637 55.637 58.179 -2.542 RESID 111 (S): CB 61.288 61.288 64.495 -3.207 RESID 112 (F): N 126.988 126.988 126.924 0.064 RESID 112 (F): HA 4.991 4.991 4.744 0.247 RESID 112 (F): CA 55.305 55.305 57.715 -2.410 RESID 112 (F): CB 40.128 40.128 40.535 -0.407 RESID 113 (T): N 120.333 120.333 122.190 -1.857 RESID 113 (T): HA 4.775 4.775 4.489 0.286 RESID 113 (T): CA 57.888 57.888 60.194 -2.307 RESID 113 (T): CB 69.193 69.193 71.718 -2.525 N HA C CA CB H RESID 3 (I): 2.752 -0.035 ----- -1.389 -2.257 ----- RESID 4 (L): -0.863 -0.010 ----- -2.927 -1.381 ----- RESID 5 (K): 0.881 0.188 ----- -3.286 -2.338 ----- RESID 6 (E): 0.213 -0.301 ----- -3.570 -1.960 ----- RESID 7 (L): -3.176 -0.228 ----- -2.901 -1.857 ----- RESID 8 (P): ----- -0.088 ----- -3.199 -3.087 ----- RESID 9 (E): 1.611 -0.128 ----- -1.875 -2.942 ----- RESID 10 (G): 0.166 ----- ----- -2.387 ----- ----- RESID 11 (F): -0.417 -0.184 ----- -1.976 -1.240 ----- RESID 12 (D): 0.483 0.086 ----- -3.027 -0.430 ----- RESID 13 (K): 1.223 -0.032 ----- -1.550 -2.068 ----- RESID 14 (E): 0.230 -0.229 ----- -2.579 -3.279 ----- RESID 15 (T): 0.628 -0.284 ----- -3.085 -2.856 ----- RESID 16 (V): 0.218 -0.111 ----- -1.650 -2.148 ----- RESID 17 (R): 0.710 -0.244 ----- -1.388 -3.021 ----- RESID 18 (K): -2.722 -0.235 ----- -2.251 -2.339 ----- RESID 19 (Q): 3.678 -0.591 ----- -1.907 -1.532 ----- RESID 20 (A): -0.774 -0.193 ----- -2.079 -2.757 ----- RESID 21 (M): -4.589 -0.219 ----- -3.599 -2.033 ----- RESID 22 (E): 0.033 -0.278 ----- -2.515 -2.850 ----- RESID 23 (D): 2.955 0.059 ----- -2.463 -2.742 ----- RESID 24 (I): 2.645 -0.208 ----- -2.331 -2.805 ----- RESID 25 (E): -0.148 -0.062 ----- -2.008 -3.717 ----- RESID 26 (I): 3.521 -0.002 ----- -1.538 -2.340 ----- RESID 27 (A): -2.277 ----- ----- ----- ----- ----- RESID 28 (Q): -3.884 ----- ----- ----- -2.599 ----- RESID 29 (S): 2.635 -0.234 ----- -0.411 -1.846 ----- RESID 30 (K): -5.721 0.582 ----- -0.843 -3.268 ----- RESID 31 (D): 0.561 0.743 ----- -2.714 -4.938 ----- RESID 32 (Y): 6.129 -1.457 ----- -0.097 -3.675 ----- RESID 33 (E): -1.413 -1.081 ----- -0.613 -5.609 ----- RESID 34 (S): 0.974 -0.443 ----- -1.270 -3.949 ----- RESID 35 (W): 0.247 ----- ----- -2.285 -4.049 ----- RESID 36 (K): -1.393 -0.892 ----- -3.912 -2.845 ----- RESID 37 (S): -3.719 -0.221 ----- -2.684 -2.478 ----- RESID 38 (R): 1.534 0.054 ----- -5.005 -4.182 ----- RESID 39 (F): 0.115 -0.047 ----- -3.731 -2.033 ----- RESID 40 (T): -2.886 -0.262 ----- -2.559 -4.429 ----- RESID 41 (K): 1.875 -0.271 ----- -2.490 -2.916 ----- RESID 42 (D): -3.352 -0.091 ----- -3.790 -3.469 ----- RESID 43 (L): -1.293 0.285 ----- -4.565 -1.866 ----- RESID 44 (Q): 1.193 -0.521 ----- -1.515 -3.216 ----- RESID 45 (S): -2.096 -0.261 ----- -2.400 -3.621 ----- RESID 46 (S): -0.965 0.008 ----- -3.056 -2.231 ----- RESID 47 (L): 3.498 0.247 ----- -3.140 -2.739 ----- RESID 48 (T): -0.662 0.111 ----- -3.443 -1.849 ----- RESID 49 (E): 1.197 -0.862 ----- -2.860 -3.354 ----- RESID 50 (E): -1.210 -0.104 ----- -1.621 -2.725 ----- RESID 51 (S): 2.633 -0.046 ----- -1.815 -3.269 ----- RESID 52 (Y): 9.749 ----- ----- ----- -1.619 ----- RESID 53 (D): 0.299 -0.671 ----- -0.096 -5.383 ----- RESID 54 (S): -2.714 -0.145 ----- -1.980 -3.588 ----- RESID 55 (Y): 0.115 0.105 ----- -4.415 -4.499 ----- RESID 56 (L): 1.434 -0.522 ----- -2.452 -3.310 ----- RESID 57 (K): -1.372 -0.355 ----- -3.080 -2.155 ----- RESID 58 (I): 2.862 -0.115 ----- -3.276 -2.778 ----- RESID 59 (L): 1.265 -0.251 ----- -3.017 -2.361 ----- RESID 60 (E): 1.965 -0.228 ----- -2.333 -2.913 ----- RESID 61 (K): 0.971 -0.413 ----- -2.224 -2.955 ----- RESID 62 (Q): -3.928 -0.498 ----- -2.981 -4.304 ----- RESID 63 (G): -6.797 ----- ----- -3.042 ----- ----- RESID 64 (E): -1.107 -0.731 ----- 0.331 -5.086 ----- RESID 65 (F): 0.894 -0.080 ----- -2.116 -2.530 ----- RESID 66 (K): -0.929 0.128 ----- -2.668 -3.978 ----- RESID 67 (E): -5.111 0.067 ----- -2.760 -2.744 ----- RESID 68 (F): -2.335 ----- ----- ----- -1.911 ----- RESID 69 (G): 0.536 ----- ----- -4.100 ----- ----- RESID 70 (K): 4.058 -0.542 ----- -0.726 -4.451 ----- RESID 71 (C): -1.047 -0.264 ----- -2.119 -0.425 ----- RESID 72 (T): -2.118 -0.262 ----- -2.942 -2.092 ----- RESID 73 (Y): -3.271 0.205 ----- -2.828 -1.347 ----- RESID 74 (L): -1.168 -0.365 ----- -2.266 -4.170 ----- RESID 75 (G): -0.811 ----- ----- -2.271 ----- ----- RESID 76 (Q): 0.224 0.080 ----- -2.228 -2.732 ----- RESID 77 (I): 3.155 -0.268 ----- -3.216 -4.503 ----- RESID 78 (K): 0.119 -0.023 ----- -1.936 -0.210 ----- RESID 79 (D): 2.239 -0.111 ----- -3.800 -2.953 ----- RESID 80 (N): -7.019 -0.719 ----- -1.142 -5.894 ----- RESID 81 (K): -1.035 -0.271 ----- -2.024 -2.691 ----- RESID 82 (K): -4.602 -0.636 ----- -2.680 -2.732 ----- RESID 83 (Y): -1.212 0.440 ----- -3.466 -4.928 ----- RESID 84 (G): 3.960 ----- ----- -1.667 ----- ----- RESID 85 (G): 3.239 ----- ----- -1.397 ----- ----- RESID 86 (V): -4.549 0.208 ----- -4.862 -2.053 ----- RESID 87 (I): -4.583 0.637 ----- -3.547 -1.744 ----- RESID 88 (I): -1.235 0.361 ----- -3.669 -0.096 ----- RESID 89 (V): -1.373 0.028 ----- -2.639 -2.310 ----- RESID 90 (V): -1.559 -0.505 ----- -1.596 -1.892 ----- RESID 91 (K): -1.505 -0.009 ----- -2.188 -1.145 ----- RESID 92 (Y): -1.150 0.337 ----- -5.238 -0.144 ----- RESID 93 (E): 3.121 -0.260 ----- -1.587 -1.621 ----- RESID 94 (E): -5.236 -0.132 ----- -3.481 -4.571 ----- RESID 95 (G): -1.358 ----- ----- -2.867 ----- ----- RESID 96 (N): -5.840 -0.158 ----- -3.425 -3.247 ----- RESID 97 (V): -2.601 -0.191 ----- -2.415 0.022 ----- RESID 98 (N): -2.313 0.183 ----- -4.043 -1.549 ----- RESID 99 (Y): 0.740 0.347 ----- -3.995 0.321 ----- RESID 100 (S): -5.337 0.102 ----- -3.465 -2.666 ----- RESID 101 (L): 1.920 0.095 ----- -1.559 -1.505 ----- RESID 102 (A): -3.718 -0.255 ----- -2.156 -3.528 ----- RESID 103 (Y): 0.445 -0.467 ----- -0.208 0.014 ----- RESID 104 (D): -1.627 0.643 ----- -2.465 -2.634 ----- RESID 105 (E): -2.929 -0.589 ----- -2.051 -2.630 ----- RESID 106 (D): 1.476 ----- ----- ----- ----- ----- RESID 107 (M): -0.931 0.253 ----- -4.505 -8.111 ----- RESID 108 (N): 1.101 0.038 ----- -2.877 -2.676 ----- RESID 109 (L): 0.297 -0.148 ----- -3.343 -0.839 ----- RESID 110 (V): -16.525 0.170 ----- -5.298 -3.520 ----- RESID 111 (S): -1.831 -0.185 ----- -2.542 -3.207 ----- RESID 112 (F): 0.064 0.247 ----- -2.410 -0.407 ----- RESID 113 (T): -1.857 0.286 ----- -2.307 -2.525 ----- DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 110 Average Difference: 0.613 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 106 Average Difference: 0.116 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.779 ppm Count: 107 Average Difference: 2.557 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 3.036 ppm Count: 103 Average Difference: 2.708 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.666 -0.220 RESID 2 (E): CA 53.359 53.359 54.920 -1.561 RESID 2 (E): CB 29.108 29.108 31.511 -2.403 RESID 3 (I): N 123.144 123.144 120.458 2.686 RESID 3 (I): HA 4.358 4.358 5.009 -0.651 RESID 3 (I): CA 57.727 57.727 58.954 -1.227 RESID 3 (I): CB 35.665 35.665 38.614 -2.949 RESID 4 (L): N 127.461 127.461 127.396 0.065 RESID 4 (L): HA 4.554 4.554 4.604 -0.050 RESID 4 (L): CA 51.011 51.011 54.049 -3.038 RESID 4 (L): CB 41.209 41.209 42.427 -1.218 RESID 5 (K): N 121.611 121.611 120.833 0.778 RESID 5 (K): HA 4.436 4.436 4.264 0.172 RESID 5 (K): CA 53.150 53.150 56.898 -3.748 RESID 5 (K): CB 29.359 29.359 32.139 -2.780 RESID 6 (E): N 115.825 115.825 115.290 0.535 RESID 6 (E): HA 4.269 4.269 4.686 -0.417 RESID 6 (E): CA 51.331 51.331 54.831 -3.501 RESID 6 (E): CB 29.583 29.583 31.805 -2.222 RESID 7 (L): N 118.967 118.967 122.165 -3.198 RESID 7 (L): HA 4.311 4.311 4.778 -0.467 RESID 7 (L): CA 50.182 50.182 52.772 -2.590 RESID 7 (L): CB 39.422 39.422 41.263 -1.841 RESID 8 (P): HA 4.432 4.432 4.438 -0.006 RESID 8 (P): CA 59.119 59.119 62.353 -3.234 RESID 8 (P): CB 29.306 29.306 32.346 -3.040 RESID 9 (E): N 121.059 121.059 119.015 2.044 RESID 9 (E): HA 4.033 4.033 4.048 -0.015 RESID 9 (E): CA 55.281 55.281 57.620 -2.339 RESID 9 (E): CB 26.864 26.864 29.265 -2.401 RESID 10 (G): N 112.279 112.279 111.112 1.167 RESID 10 (G): CA 42.029 42.029 44.505 -2.476 RESID 11 (F): N 117.612 117.612 119.074 -1.462 RESID 11 (F): HA 4.660 4.660 4.756 -0.096 RESID 11 (F): CA 54.280 54.280 55.926 -1.646 RESID 11 (F): CB 39.721 39.721 40.464 -0.743 RESID 12 (D): N 121.568 121.568 120.485 1.083 RESID 12 (D): HA 4.875 4.875 4.849 0.026 RESID 12 (D): CA 49.676 49.676 53.206 -3.530 RESID 12 (D): CB 42.307 42.307 42.545 -0.239 RESID 13 (K): N 125.770 125.770 124.657 1.113 RESID 13 (K): HA 3.294 3.294 3.332 -0.038 RESID 13 (K): CA 58.046 58.046 59.278 -1.232 RESID 13 (K): CB 30.216 30.216 32.192 -1.976 RESID 14 (E): N 118.590 118.590 118.748 -0.158 RESID 14 (E): HA 4.090 4.090 4.217 -0.127 RESID 14 (E): CA 56.364 56.364 58.958 -2.594 RESID 14 (E): CB 26.479 26.479 29.295 -2.816 RESID 15 (T): N 118.372 118.372 117.827 0.545 RESID 15 (T): HA 3.737 3.737 4.015 -0.278 RESID 15 (T): CA 63.974 63.974 66.974 -3.000 RESID 15 (T): CB 65.565 65.565 68.562 -2.997 RESID 16 (V): N 121.083 121.083 121.052 0.031 RESID 16 (V): HA 3.329 3.329 3.389 -0.060 RESID 16 (V): CA 64.214 64.214 66.599 -2.385 RESID 16 (V): CB 29.011 29.011 31.480 -2.469 RESID 17 (R): N 119.409 119.409 119.900 -0.491 RESID 17 (R): HA 3.737 3.737 3.957 -0.220 RESID 17 (R): CA 58.049 58.049 59.921 -1.872 RESID 17 (R): CB 27.401 27.401 30.175 -2.775 RESID 18 (K): N 116.168 116.168 119.834 -3.666 RESID 18 (K): HA 3.800 3.800 3.963 -0.163 RESID 18 (K): CA 57.031 57.031 59.398 -2.367 RESID 18 (K): CB 29.801 29.801 32.141 -2.340 RESID 19 (Q): N 120.008 120.008 116.924 3.084 RESID 19 (Q): HA 3.767 3.767 4.222 -0.455 RESID 19 (Q): CA 54.492 54.492 58.792 -4.300 RESID 19 (Q): CB 26.490 26.490 28.218 -1.728 RESID 20 (A): N 122.405 122.405 122.589 -0.184 RESID 20 (A): HA 4.404 4.404 4.409 -0.005 RESID 20 (A): CA 52.036 52.036 54.681 -2.645 RESID 20 (A): CB 16.407 16.407 18.462 -2.055 RESID 21 (M): N 115.042 115.042 115.601 -0.559 RESID 21 (M): HA 3.354 3.354 3.822 -0.468 RESID 21 (M): CA 56.861 56.861 58.965 -2.104 RESID 21 (M): CB 30.538 30.538 32.537 -1.999 RESID 22 (E): N 118.882 118.882 119.050 -0.168 RESID 22 (E): HA 3.923 3.923 4.228 -0.305 RESID 22 (E): CA 56.675 56.675 58.564 -1.889 RESID 22 (E): CB 26.613 26.613 30.183 -3.570 RESID 23 (D): N 122.549 122.549 120.739 1.810 RESID 23 (D): HA 4.658 4.658 4.493 0.165 RESID 23 (D): CA 55.053 55.053 57.518 -2.465 RESID 23 (D): CB 37.479 37.479 40.621 -3.143 RESID 24 (I): N 123.580 123.580 119.172 4.408 RESID 24 (I): HA 3.678 3.678 3.366 0.312 RESID 24 (I): CA 63.201 63.201 65.034 -1.833 RESID 24 (I): CB 35.138 35.138 37.444 -2.306 RESID 25 (E): N 120.591 120.591 119.258 1.333 RESID 25 (E): HA 3.885 3.885 4.065 -0.180 RESID 25 (E): CA 57.824 57.824 59.243 -1.419 RESID 25 (E): CB 25.883 25.883 29.536 -3.653 RESID 26 (I): N 121.350 121.350 119.257 2.093 RESID 26 (I): HA 3.718 3.718 3.935 -0.217 RESID 26 (I): CA 62.881 62.881 62.390 0.491 RESID 26 (I): CB 35.324 35.324 36.563 -1.239 RESID 27 (A): N 120.204 120.204 122.894 -2.690 RESID 28 (Q): N 114.627 114.627 117.429 -2.802 RESID 28 (Q): CB 26.380 26.380 28.872 -2.492 RESID 29 (S): N 115.031 115.031 112.832 2.199 RESID 29 (S): HA 4.260 4.260 4.501 -0.241 RESID 29 (S): CA 57.768 57.768 58.241 -0.473 RESID 29 (S): CB 61.367 61.367 63.493 -2.126 RESID 30 (K): N 112.834 112.834 119.980 -7.146 RESID 30 (K): HA 4.228 4.228 3.737 0.490 RESID 30 (K): CA 56.103 56.103 57.263 -1.160 RESID 30 (K): CB 26.478 26.478 29.922 -3.444 RESID 31 (D): N 121.067 121.067 119.619 1.448 RESID 31 (D): HA 4.877 4.877 4.191 0.686 RESID 31 (D): CA 49.742 49.742 52.508 -2.766 RESID 31 (D): CB 38.652 38.652 42.893 -4.241 RESID 32 (Y): N 126.671 126.671 121.413 5.258 RESID 32 (Y): HA 3.311 3.311 4.909 -1.598 RESID 32 (Y): CA 57.951 57.951 58.020 -0.069 RESID 32 (Y): CB 36.158 36.158 39.390 -3.232 RESID 33 (E): N 115.884 115.884 119.201 -3.317 RESID 33 (E): HA 3.442 3.442 4.524 -1.082 RESID 33 (E): CA 56.757 56.757 57.381 -0.624 RESID 33 (E): CB 26.095 26.095 31.259 -5.163 RESID 34 (S): N 116.060 116.060 116.811 -0.751 RESID 34 (S): HA 4.026 4.026 4.383 -0.357 RESID 34 (S): CA 58.953 58.953 61.717 -2.764 RESID 34 (S): CB 59.683 59.683 63.242 -3.559 RESID 35 (W): N 123.977 123.977 122.142 1.835 RESID 35 (W): CA 57.894 57.894 61.501 -3.607 RESID 35 (W): CB 25.531 25.531 29.674 -4.143 RESID 36 (K): N 117.633 117.633 117.281 0.352 RESID 36 (K): HA 3.128 3.128 3.879 -0.751 RESID 36 (K): CA 55.998 55.998 59.657 -3.659 RESID 36 (K): CB 29.304 29.304 32.304 -3.000 RESID 37 (S): N 109.835 109.835 114.226 -4.391 RESID 37 (S): HA 3.989 3.989 4.267 -0.278 RESID 37 (S): CA 57.765 57.765 60.861 -3.096 RESID 37 (S): CB 60.606 60.606 62.850 -2.244 RESID 38 (R): N 119.946 119.946 119.267 0.679 RESID 38 (R): HA 4.144 4.144 4.230 -0.086 RESID 38 (R): CA 51.208 51.208 56.513 -5.305 RESID 38 (R): CB 25.717 25.717 30.590 -4.873 RESID 39 (F): N 117.529 117.529 116.440 1.089 RESID 39 (F): HA 4.855 4.855 4.642 0.213 RESID 39 (F): CA 54.234 54.234 57.412 -3.178 RESID 39 (F): CB 37.547 37.547 40.850 -3.303 RESID 40 (T): N 113.296 113.296 113.016 0.280 RESID 40 (T): HA 3.991 3.991 4.357 -0.366 RESID 40 (T): CA 59.704 59.704 61.298 -1.595 RESID 40 (T): CB 66.175 66.175 70.213 -4.038 RESID 41 (K): N 124.924 124.924 121.047 3.877 RESID 41 (K): HA 3.713 3.713 4.003 -0.290 RESID 41 (K): CA 57.650 57.650 59.613 -1.963 RESID 41 (K): CB 29.363 29.363 31.767 -2.404 RESID 42 (D): N 116.255 116.255 119.783 -3.528 RESID 42 (D): HA 4.343 4.343 4.495 -0.152 RESID 42 (D): CA 53.841 53.841 57.021 -3.180 RESID 42 (D): CB 37.703 37.703 41.023 -3.320 RESID 43 (L): N 119.134 119.134 120.428 -1.294 RESID 43 (L): HA 4.320 4.320 4.053 0.267 RESID 43 (L): CA 52.423 52.423 57.799 -5.376 RESID 43 (L): CB 40.023 40.023 41.922 -1.899 RESID 44 (Q): N 119.455 119.455 118.668 0.787 RESID 44 (Q): HA 3.466 3.466 3.843 -0.377 RESID 44 (Q): CA 57.437 57.437 59.197 -1.760 RESID 44 (Q): CB 25.394 25.394 28.545 -3.151 RESID 45 (S): N 110.605 110.605 111.778 -1.173 RESID 45 (S): HA 4.211 4.211 4.410 -0.199 RESID 45 (S): CA 57.621 57.621 59.345 -1.724 RESID 45 (S): CB 60.094 60.094 63.237 -3.143 RESID 46 (S): N 115.075 115.075 115.388 -0.313 RESID 46 (S): HA 4.473 4.473 4.547 -0.074 RESID 46 (S): CA 55.739 55.739 58.267 -2.528 RESID 46 (S): CB 61.628 61.628 64.686 -3.058 RESID 47 (L): N 124.984 124.984 123.801 1.183 RESID 47 (L): HA 4.334 4.334 4.128 0.206 RESID 47 (L): CA 52.040 52.040 55.626 -3.586 RESID 47 (L): CB 39.810 39.810 42.340 -2.530 RESID 48 (T): N 111.152 111.152 112.013 -0.861 RESID 48 (T): HA 4.665 4.665 4.594 0.071 RESID 48 (T): CA 56.718 56.718 60.449 -3.731 RESID 48 (T): CB 69.103 69.103 71.294 -2.191 RESID 49 (E): N 124.552 124.552 122.995 1.557 RESID 49 (E): HA 3.194 3.194 4.382 -1.188 RESID 49 (E): CA 56.770 56.770 59.632 -2.862 RESID 49 (E): CB 26.148 26.148 29.831 -3.683 RESID 50 (E): N 118.615 118.615 118.817 -0.202 RESID 50 (E): HA 4.000 4.000 4.167 -0.167 RESID 50 (E): CA 57.357 57.357 58.511 -1.154 RESID 50 (E): CB 26.511 26.511 29.187 -2.676 RESID 51 (S): N 116.380 116.380 115.768 0.612 RESID 51 (S): HA 4.256 4.256 4.282 -0.026 RESID 51 (S): CA 58.825 58.825 60.943 -2.118 RESID 51 (S): CB 59.884 59.884 62.710 -2.826 RESID 52 (Y): N 125.611 125.611 118.913 6.698 RESID 52 (Y): CB 36.647 36.647 38.358 -1.711 RESID 53 (D): N 119.653 119.653 119.004 0.649 RESID 53 (D): HA 4.115 4.115 4.124 -0.009 RESID 53 (D): CA 54.553 54.553 57.578 -3.025 RESID 53 (D): CB 37.477 37.477 40.696 -3.219 RESID 54 (S): N 114.883 114.883 114.641 0.242 RESID 54 (S): HA 3.946 3.946 4.179 -0.233 RESID 54 (S): CA 59.741 59.741 61.416 -1.675 RESID 54 (S): CB 59.750 59.750 63.361 -3.611 RESID 55 (Y): N 123.933 123.933 117.273 6.660 RESID 55 (Y): HA 4.361 4.361 4.664 -0.303 RESID 55 (Y): CA 57.213 57.213 57.483 -0.269 RESID 55 (Y): CB 34.024 34.024 37.771 -3.747 RESID 56 (L): N 119.758 119.758 123.017 -3.259 RESID 56 (L): HA 3.252 3.252 3.917 -0.665 RESID 56 (L): CA 54.681 54.681 58.150 -3.469 RESID 56 (L): CB 38.151 38.151 41.194 -3.043 RESID 57 (K): N 118.487 118.487 118.506 -0.019 RESID 57 (K): HA 3.852 3.852 4.022 -0.170 RESID 57 (K): CA 56.090 56.090 59.467 -3.377 RESID 57 (K): CB 29.683 29.683 32.163 -2.480 RESID 58 (I): N 120.887 120.887 119.978 0.909 RESID 58 (I): HA 3.591 3.591 3.870 -0.279 RESID 58 (I): CA 61.366 61.366 63.926 -2.560 RESID 58 (I): CB 35.144 35.144 38.029 -2.885 RESID 59 (L): N 122.273 122.273 120.877 1.396 RESID 59 (L): HA 3.437 3.437 3.848 -0.411 RESID 59 (L): CA 54.847 54.847 58.385 -3.538 RESID 59 (L): CB 39.071 39.071 41.614 -2.543 RESID 60 (E): N 118.591 118.591 118.927 -0.336 RESID 60 (E): HA 3.810 3.810 3.962 -0.152 RESID 60 (E): CA 56.156 56.156 59.542 -3.386 RESID 60 (E): CB 26.820 26.820 29.619 -2.799 RESID 61 (K): N 115.698 115.698 115.630 0.068 RESID 61 (K): HA 4.029 4.029 4.458 -0.429 RESID 61 (K): CA 54.164 54.164 56.886 -2.722 RESID 61 (K): CB 29.581 29.581 31.965 -2.384 RESID 62 (Q): N 114.863 114.863 118.520 -3.657 RESID 62 (Q): HA 3.851 3.851 4.398 -0.547 RESID 62 (Q): CA 52.258 52.258 55.453 -3.195 RESID 62 (Q): CB 25.186 25.186 29.344 -4.158 RESID 63 (G): N 101.724 101.724 107.421 -5.697 RESID 63 (G): CA 41.815 41.815 44.876 -3.061 RESID 64 (E): N 118.731 118.731 121.311 -2.580 RESID 64 (E): HA 4.137 4.137 4.596 -0.459 RESID 64 (E): CA 54.598 54.598 53.982 0.616 RESID 64 (E): CB 28.312 28.312 32.565 -4.253 RESID 65 (F): N 123.366 123.366 123.635 -0.269 RESID 65 (F): HA 3.825 3.825 4.648 -0.823 RESID 65 (F): CA 57.419 57.419 59.093 -1.674 RESID 65 (F): CB 36.666 36.666 39.365 -2.699 RESID 66 (K): N 125.336 125.336 127.099 -1.763 RESID 66 (K): HA 4.168 4.168 4.093 0.075 RESID 66 (K): CA 53.226 53.226 56.170 -2.944 RESID 66 (K): CB 30.293 30.293 34.019 -3.726 RESID 67 (E): N 112.076 112.076 115.622 -3.546 RESID 67 (E): HA 4.069 4.069 3.943 0.126 RESID 67 (E): CA 52.907 52.907 55.261 -2.354 RESID 67 (E): CB 29.378 29.378 31.610 -2.232 RESID 68 (F): N 118.706 118.706 117.869 0.837 RESID 68 (F): CB 38.408 38.408 41.787 -3.379 RESID 69 (G): N 112.889 112.889 109.430 3.459 RESID 69 (G): CA 41.353 41.353 45.268 -3.915 RESID 70 (K): N 122.409 122.409 120.256 2.153 RESID 70 (K): HA 4.085 4.085 4.496 -0.411 RESID 70 (K): CA 54.418 54.418 55.382 -0.964 RESID 70 (K): CB 31.197 31.197 35.040 -3.843 RESID 71 (C): N 118.509 118.509 124.930 -6.421 RESID 71 (C): HA 5.332 5.332 4.830 0.502 RESID 71 (C): CA 54.655 54.655 56.914 -2.260 RESID 71 (C): CB 28.223 28.223 26.277 1.946 RESID 72 (T): N 120.129 120.129 121.816 -1.687 RESID 72 (T): HA 4.272 4.272 4.254 0.018 RESID 72 (T): CA 58.652 58.652 62.368 -3.716 RESID 72 (T): CB 68.199 68.199 69.858 -1.659 RESID 73 (Y): N 122.772 122.772 122.807 -0.035 RESID 73 (Y): HA 5.034 5.034 5.284 -0.250 RESID 73 (Y): CA 55.497 55.497 56.682 -1.185 RESID 73 (Y): CB 38.271 38.271 41.322 -3.051 RESID 74 (L): N 117.980 117.980 116.447 1.533 RESID 74 (L): HA 4.466 4.466 5.278 -0.812 RESID 74 (L): CA 51.805 51.805 53.642 -1.837 RESID 74 (L): CB 42.030 42.030 46.250 -4.220 RESID 75 (G): N 105.257 105.257 106.775 -1.518 RESID 75 (G): CA 42.799 42.799 44.907 -2.108 RESID 76 (Q): N 119.071 119.071 124.901 -5.830 RESID 76 (Q): HA 4.938 4.938 4.797 0.141 RESID 76 (Q): CA 52.495 52.495 54.115 -1.620 RESID 76 (Q): CB 30.498 30.498 31.121 -0.623 RESID 77 (I): N 123.550 123.550 127.177 -3.627 RESID 77 (I): HA 4.992 4.992 4.893 0.099 RESID 77 (I): CA 57.239 57.239 60.615 -3.376 RESID 77 (I): CB 36.664 36.664 38.527 -1.863 RESID 78 (K): N 127.532 127.532 129.123 -1.591 RESID 78 (K): HA 4.585 4.585 4.711 -0.126 RESID 78 (K): CA 52.768 52.768 55.498 -2.730 RESID 78 (K): CB 32.536 32.536 33.078 -0.542 RESID 79 (D): N 128.019 128.019 127.670 0.349 RESID 79 (D): HA 4.168 4.168 4.230 -0.062 RESID 79 (D): CA 53.258 53.258 57.409 -4.151 RESID 79 (D): CB 36.826 36.826 39.848 -3.022 RESID 80 (N): N 110.608 110.608 117.108 -6.500 RESID 80 (N): HA 4.168 4.168 4.886 -0.718 RESID 80 (N): CA 51.912 51.912 53.320 -1.408 RESID 80 (N): CB 35.506 35.506 41.043 -5.537 RESID 81 (K): N 121.116 121.116 122.154 -1.038 RESID 81 (K): HA 4.482 4.482 4.531 -0.049 RESID 81 (K): CA 52.353 52.353 55.155 -2.802 RESID 81 (K): CB 32.119 32.119 34.967 -2.848 RESID 82 (K): N 119.259 119.259 122.778 -3.519 RESID 82 (K): HA 4.765 4.765 4.874 -0.109 RESID 82 (K): CA 52.722 52.722 55.353 -2.631 RESID 82 (K): CB 32.934 32.934 35.354 -2.420 RESID 83 (Y): N 118.176 118.176 119.531 -1.355 RESID 83 (Y): HA 5.275 5.275 4.816 0.459 RESID 83 (Y): CA 53.383 53.383 56.598 -3.215 RESID 83 (Y): CB 38.026 38.026 42.962 -4.936 RESID 84 (G): N 111.686 111.686 109.056 2.630 RESID 84 (G): CA 41.219 41.219 42.985 -1.766 RESID 85 (G): N 111.232 111.232 110.841 0.391 RESID 85 (G): CA 42.272 42.272 43.285 -1.013 RESID 86 (V): N 115.256 115.256 121.921 -6.665 RESID 86 (V): HA 5.127 5.127 5.185 -0.058 RESID 86 (V): CA 55.741 55.741 60.233 -4.492 RESID 86 (V): CB 33.129 33.129 35.703 -2.574 RESID 87 (I): N 125.124 125.124 130.914 -5.790 RESID 87 (I): HA 5.206 5.206 4.632 0.574 RESID 87 (I): CA 57.168 57.168 60.389 -3.220 RESID 87 (I): CB 36.590 36.590 37.977 -1.387 RESID 88 (I): N 128.056 128.056 128.838 -0.782 RESID 88 (I): HA 5.146 5.146 4.812 0.334 RESID 88 (I): CA 55.356 55.356 58.581 -3.225 RESID 88 (I): CB 39.847 39.847 40.244 -0.397 RESID 89 (V): N 128.326 128.326 127.901 0.425 RESID 89 (V): HA 4.387 4.387 4.142 0.245 RESID 89 (V): CA 59.839 59.839 62.594 -2.755 RESID 89 (V): CB 30.295 30.295 32.571 -2.276 RESID 90 (V): N 128.738 128.738 129.011 -0.273 RESID 90 (V): HA 4.207 4.207 4.519 -0.311 RESID 90 (V): CA 59.722 59.722 61.397 -1.675 RESID 90 (V): CB 31.537 31.537 33.723 -2.186 RESID 91 (K): N 126.004 126.004 127.110 -1.106 RESID 91 (K): HA 4.629 4.629 4.601 0.028 RESID 91 (K): CA 52.972 52.972 55.018 -2.046 RESID 91 (K): CB 30.789 30.789 32.370 -1.581 RESID 92 (Y): N 123.932 123.932 124.199 -0.267 RESID 92 (Y): HA 4.940 4.940 4.748 0.192 RESID 92 (Y): CA 53.905 53.905 57.337 -3.432 RESID 92 (Y): CB 39.331 39.331 39.143 0.188 RESID 93 (E): N 122.195 122.195 119.888 2.307 RESID 93 (E): HA 3.834 3.834 4.106 -0.272 RESID 93 (E): CA 57.465 57.465 59.095 -1.630 RESID 93 (E): CB 28.695 28.695 30.006 -1.311 RESID 94 (E): N 110.219 110.219 114.674 -4.455 RESID 94 (E): HA 4.440 4.440 4.541 -0.101 RESID 94 (E): CA 52.555 52.555 56.206 -3.651 RESID 94 (E): CB 26.861 26.861 31.978 -5.117 RESID 95 (G): N 106.566 106.566 108.904 -2.338 RESID 95 (G): CA 42.542 42.542 44.413 -1.871 RESID 96 (N): N 116.707 116.707 119.441 -2.734 RESID 96 (N): HA 5.720 5.720 5.284 0.436 RESID 96 (N): CA 49.003 49.003 51.959 -2.957 RESID 96 (N): CB 37.602 37.602 41.125 -3.523 RESID 97 (V): N 122.002 122.002 122.690 -0.688 RESID 97 (V): HA 4.117 4.117 4.113 0.004 RESID 97 (V): CA 58.404 58.404 60.458 -2.054 RESID 97 (V): CB 33.456 33.456 33.046 0.410 RESID 98 (N): N 124.376 124.376 127.753 -3.377 RESID 98 (N): HA 5.135 5.135 4.839 0.296 RESID 98 (N): CA 48.630 48.630 52.892 -4.262 RESID 98 (N): CB 36.031 36.031 38.292 -2.261 RESID 99 (Y): N 123.932 123.932 125.309 -1.377 RESID 99 (Y): HA 4.640 4.640 4.274 0.366 RESID 99 (Y): CA 55.468 55.468 59.579 -4.111 RESID 99 (Y): CB 38.122 38.122 38.303 -0.181 RESID 100 (S): N 115.327 115.327 121.337 -6.010 RESID 100 (S): HA 5.242 5.242 4.815 0.427 RESID 100 (S): CA 53.767 53.767 58.239 -4.472 RESID 100 (S): CB 60.649 60.649 63.053 -2.404 RESID 101 (L): N 130.521 130.521 127.708 2.813 RESID 101 (L): HA 4.978 4.978 4.397 0.581 RESID 101 (L): CA 51.756 51.756 53.487 -1.731 RESID 101 (L): CB 42.765 42.765 42.974 -0.209 RESID 102 (A): N 121.373 121.373 126.650 -5.277 RESID 102 (A): HA 4.994 4.994 5.352 -0.358 RESID 102 (A): CA 48.505 48.505 50.075 -1.569 RESID 102 (A): CB 19.355 19.355 22.591 -3.236 RESID 103 (Y): N 120.633 120.633 120.350 0.283 RESID 103 (Y): HA 5.311 5.311 5.731 -0.420 RESID 103 (Y): CA 55.519 55.519 56.078 -0.559 RESID 103 (Y): CB 42.037 42.037 41.573 0.464 RESID 104 (D): N 118.129 118.129 120.761 -2.632 RESID 104 (D): HA 5.163 5.163 5.167 -0.004 RESID 104 (D): CA 49.372 49.372 53.410 -4.038 RESID 104 (D): CB 39.054 39.054 42.690 -3.636 RESID 105 (E): N 115.031 115.031 118.690 -3.659 RESID 105 (E): HA 3.624 3.624 4.355 -0.731 RESID 105 (E): CA 55.976 55.976 58.758 -2.782 RESID 105 (E): CB 27.111 27.111 29.788 -2.677 RESID 106 (D): N 119.038 119.038 119.647 -0.609 RESID 107 (M): N 111.995 111.995 112.908 -0.913 RESID 107 (M): HA 4.343 4.343 4.358 -0.015 RESID 107 (M): CA 51.671 51.671 55.284 -3.613 RESID 107 (M): CB 21.629 21.629 34.531 -12.902 RESID 108 (N): N 117.079 117.079 119.301 -2.222 RESID 108 (N): HA 5.111 5.111 4.922 0.189 RESID 108 (N): CA 49.519 49.519 52.632 -3.112 RESID 108 (N): CB 37.221 37.221 39.353 -2.132 RESID 109 (L): N 122.211 122.211 121.886 0.325 RESID 109 (L): HA 4.020 4.020 3.966 0.054 RESID 109 (L): CA 52.898 52.898 55.147 -2.249 RESID 109 (L): CB 40.774 40.774 38.680 2.094 RESID 110 (V): N 109.806 109.806 127.203 -17.397 RESID 110 (V): HA 4.551 4.551 4.075 0.476 RESID 110 (V): CA 57.276 57.276 62.964 -5.688 RESID 110 (V): CB 30.242 30.242 32.860 -2.618 RESID 111 (S): N 113.487 113.487 115.097 -1.610 RESID 111 (S): HA 4.476 4.476 4.572 -0.096 RESID 111 (S): CA 55.637 55.637 58.038 -2.401 RESID 111 (S): CB 61.288 61.288 64.429 -3.141 RESID 112 (F): N 126.988 126.988 126.551 0.437 RESID 112 (F): HA 4.991 4.991 4.602 0.389 RESID 112 (F): CA 55.305 55.305 57.054 -1.749 RESID 112 (F): CB 40.128 40.128 41.320 -1.192 RESID 113 (T): N 120.333 120.333 120.859 -0.526 RESID 113 (T): HA 4.775 4.775 4.596 0.179 RESID 113 (T): CA 57.888 57.888 60.779 -2.891 RESID 113 (T): CB 69.193 69.193 71.837 -2.644 N HA C CA CB H RESID 3 (I): 2.686 -0.651 ----- -1.227 -2.949 ----- RESID 4 (L): 0.065 -0.050 ----- -3.038 -1.218 ----- RESID 5 (K): 0.778 0.172 ----- -3.748 -2.780 ----- RESID 6 (E): 0.535 -0.417 ----- -3.501 -2.222 ----- RESID 7 (L): -3.198 -0.467 ----- -2.590 -1.841 ----- RESID 8 (P): ----- -0.006 ----- -3.234 -3.040 ----- RESID 9 (E): 2.044 -0.015 ----- -2.339 -2.401 ----- RESID 10 (G): 1.167 ----- ----- -2.476 ----- ----- RESID 11 (F): -1.462 -0.096 ----- -1.646 -0.743 ----- RESID 12 (D): 1.083 0.026 ----- -3.530 -0.239 ----- RESID 13 (K): 1.113 -0.038 ----- -1.232 -1.976 ----- RESID 14 (E): -0.158 -0.127 ----- -2.594 -2.816 ----- RESID 15 (T): 0.545 -0.278 ----- -3.000 -2.997 ----- RESID 16 (V): 0.031 -0.060 ----- -2.385 -2.469 ----- RESID 17 (R): -0.491 -0.220 ----- -1.872 -2.775 ----- RESID 18 (K): -3.666 -0.163 ----- -2.367 -2.340 ----- RESID 19 (Q): 3.084 -0.455 ----- -4.300 -1.728 ----- RESID 20 (A): -0.184 -0.005 ----- -2.645 -2.055 ----- RESID 21 (M): -0.559 -0.468 ----- -2.104 -1.999 ----- RESID 22 (E): -0.168 -0.305 ----- -1.889 -3.570 ----- RESID 23 (D): 1.810 0.165 ----- -2.465 -3.143 ----- RESID 24 (I): 4.408 0.312 ----- -1.833 -2.306 ----- RESID 25 (E): 1.333 -0.180 ----- -1.419 -3.653 ----- RESID 26 (I): 2.093 -0.217 ----- 0.491 -1.239 ----- RESID 27 (A): -2.690 ----- ----- ----- ----- ----- RESID 28 (Q): -2.802 ----- ----- ----- -2.492 ----- RESID 29 (S): 2.199 -0.241 ----- -0.473 -2.126 ----- RESID 30 (K): -7.146 0.490 ----- -1.160 -3.444 ----- RESID 31 (D): 1.448 0.686 ----- -2.766 -4.241 ----- RESID 32 (Y): 5.258 -1.598 ----- -0.069 -3.232 ----- RESID 33 (E): -3.317 -1.082 ----- -0.624 -5.163 ----- RESID 34 (S): -0.751 -0.357 ----- -2.764 -3.559 ----- RESID 35 (W): 1.835 ----- ----- -3.607 -4.143 ----- RESID 36 (K): 0.352 -0.751 ----- -3.659 -3.000 ----- RESID 37 (S): -4.391 -0.278 ----- -3.096 -2.244 ----- RESID 38 (R): 0.679 -0.086 ----- -5.305 -4.873 ----- RESID 39 (F): 1.089 0.213 ----- -3.178 -3.303 ----- RESID 40 (T): 0.280 -0.366 ----- -1.595 -4.038 ----- RESID 41 (K): 3.877 -0.290 ----- -1.963 -2.404 ----- RESID 42 (D): -3.528 -0.152 ----- -3.180 -3.320 ----- RESID 43 (L): -1.294 0.267 ----- -5.376 -1.899 ----- RESID 44 (Q): 0.787 -0.377 ----- -1.760 -3.151 ----- RESID 45 (S): -1.173 -0.199 ----- -1.724 -3.143 ----- RESID 46 (S): -0.313 -0.074 ----- -2.528 -3.058 ----- RESID 47 (L): 1.183 0.206 ----- -3.586 -2.530 ----- RESID 48 (T): -0.861 0.071 ----- -3.731 -2.191 ----- RESID 49 (E): 1.557 -1.188 ----- -2.862 -3.683 ----- RESID 50 (E): -0.202 -0.167 ----- -1.154 -2.676 ----- RESID 51 (S): 0.612 -0.026 ----- -2.118 -2.826 ----- RESID 52 (Y): 6.698 ----- ----- ----- -1.711 ----- RESID 53 (D): 0.649 -0.009 ----- -3.025 -3.219 ----- RESID 54 (S): 0.242 -0.233 ----- -1.675 -3.611 ----- RESID 55 (Y): 6.660 -0.303 ----- -0.269 -3.747 ----- RESID 56 (L): -3.259 -0.665 ----- -3.469 -3.043 ----- RESID 57 (K): -0.019 -0.170 ----- -3.377 -2.480 ----- RESID 58 (I): 0.909 -0.279 ----- -2.560 -2.885 ----- RESID 59 (L): 1.396 -0.411 ----- -3.538 -2.543 ----- RESID 60 (E): -0.336 -0.152 ----- -3.386 -2.799 ----- RESID 61 (K): 0.068 -0.429 ----- -2.722 -2.384 ----- RESID 62 (Q): -3.657 -0.547 ----- -3.195 -4.158 ----- RESID 63 (G): -5.697 ----- ----- -3.061 ----- ----- RESID 64 (E): -2.580 -0.459 ----- 0.616 -4.253 ----- RESID 65 (F): -0.269 -0.823 ----- -1.674 -2.699 ----- RESID 66 (K): -1.763 0.075 ----- -2.944 -3.726 ----- RESID 67 (E): -3.546 0.126 ----- -2.354 -2.232 ----- RESID 68 (F): 0.837 ----- ----- ----- -3.379 ----- RESID 69 (G): 3.459 ----- ----- -3.915 ----- ----- RESID 70 (K): 2.153 -0.411 ----- -0.964 -3.843 ----- RESID 71 (C): -6.421 0.502 ----- -2.260 1.946 ----- RESID 72 (T): -1.687 0.018 ----- -3.716 -1.659 ----- RESID 73 (Y): -0.035 -0.250 ----- -1.185 -3.051 ----- RESID 74 (L): 1.533 -0.812 ----- -1.837 -4.220 ----- RESID 75 (G): -1.518 ----- ----- -2.108 ----- ----- RESID 76 (Q): -5.830 0.141 ----- -1.620 -0.623 ----- RESID 77 (I): -3.627 0.099 ----- -3.376 -1.863 ----- RESID 78 (K): -1.591 -0.126 ----- -2.730 -0.542 ----- RESID 79 (D): 0.349 -0.062 ----- -4.151 -3.022 ----- RESID 80 (N): -6.500 -0.718 ----- -1.408 -5.537 ----- RESID 81 (K): -1.038 -0.049 ----- -2.802 -2.848 ----- RESID 82 (K): -3.519 -0.109 ----- -2.631 -2.420 ----- RESID 83 (Y): -1.355 0.459 ----- -3.215 -4.936 ----- RESID 84 (G): 2.630 ----- ----- -1.766 ----- ----- RESID 85 (G): 0.391 ----- ----- -1.013 ----- ----- RESID 86 (V): -6.665 -0.058 ----- -4.492 -2.574 ----- RESID 87 (I): -5.790 0.574 ----- -3.220 -1.387 ----- RESID 88 (I): -0.782 0.334 ----- -3.225 -0.397 ----- RESID 89 (V): 0.425 0.245 ----- -2.755 -2.276 ----- RESID 90 (V): -0.273 -0.311 ----- -1.675 -2.186 ----- RESID 91 (K): -1.106 0.028 ----- -2.046 -1.581 ----- RESID 92 (Y): -0.267 0.192 ----- -3.432 0.188 ----- RESID 93 (E): 2.307 -0.272 ----- -1.630 -1.311 ----- RESID 94 (E): -4.455 -0.101 ----- -3.651 -5.117 ----- RESID 95 (G): -2.338 ----- ----- -1.871 ----- ----- RESID 96 (N): -2.734 0.436 ----- -2.957 -3.523 ----- RESID 97 (V): -0.688 0.004 ----- -2.054 0.410 ----- RESID 98 (N): -3.377 0.296 ----- -4.262 -2.261 ----- RESID 99 (Y): -1.377 0.366 ----- -4.111 -0.181 ----- RESID 100 (S): -6.010 0.427 ----- -4.472 -2.404 ----- RESID 101 (L): 2.813 0.581 ----- -1.731 -0.209 ----- RESID 102 (A): -5.277 -0.358 ----- -1.569 -3.236 ----- RESID 103 (Y): 0.283 -0.420 ----- -0.559 0.464 ----- RESID 104 (D): -2.632 -0.004 ----- -4.038 -3.636 ----- RESID 105 (E): -3.659 -0.731 ----- -2.782 -2.677 ----- RESID 106 (D): -0.609 ----- ----- ----- ----- ----- RESID 107 (M): -0.913 -0.015 ----- -3.613 -12.902 ----- RESID 108 (N): -2.222 0.189 ----- -3.112 -2.132 ----- RESID 109 (L): 0.325 0.054 ----- -2.249 2.094 ----- RESID 110 (V): -17.397 0.476 ----- -5.688 -2.618 ----- RESID 111 (S): -1.610 -0.096 ----- -2.401 -3.141 ----- RESID 112 (F): 0.437 0.389 ----- -1.749 -1.192 ----- RESID 113 (T): -0.526 0.179 ----- -2.891 -2.644 ----- DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 110 Average Difference: 0.771 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 106 Average Difference: 0.097 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.798 ppm Count: 107 Average Difference: 2.545 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 3.109 ppm Count: 103 Average Difference: 2.617 +/- 1.687 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.446 4.446 4.573 -0.127 RESID 2 (E): CA 53.359 53.359 55.214 -1.855 RESID 2 (E): CB 29.108 29.108 31.311 -2.203 RESID 3 (I): N 123.144 123.144 123.433 -0.289 RESID 3 (I): HA 4.358 4.358 4.568 -0.210 RESID 3 (I): CA 57.727 57.727 59.295 -1.568 RESID 3 (I): CB 35.665 35.665 38.325 -2.660 RESID 4 (L): N 127.461 127.461 126.713 0.748 RESID 4 (L): HA 4.554 4.554 4.624 -0.070 RESID 4 (L): CA 51.011 51.011 53.833 -2.822 RESID 4 (L): CB 41.209 41.209 43.182 -1.973 RESID 5 (K): N 121.611 121.611 120.953 0.658 RESID 5 (K): HA 4.436 4.436 4.355 0.081 RESID 5 (K): CA 53.150 53.150 56.182 -3.032 RESID 5 (K): CB 29.359 29.359 32.014 -2.655 RESID 6 (E): N 115.825 115.825 114.414 1.411 RESID 6 (E): HA 4.269 4.269 4.583 -0.314 RESID 6 (E): CA 51.331 51.331 54.651 -3.320 RESID 6 (E): CB 29.583 29.583 31.307 -1.724 RESID 7 (L): N 118.967 118.967 122.009 -3.042 RESID 7 (L): HA 4.311 4.311 4.775 -0.464 RESID 7 (L): CA 50.182 50.182 52.791 -2.609 RESID 7 (L): CB 39.422 39.422 41.709 -2.288 RESID 8 (P): HA 4.432 4.432 4.496 -0.064 RESID 8 (P): CA 59.119 59.119 62.260 -3.141 RESID 8 (P): CB 29.306 29.306 32.407 -3.101 RESID 9 (E): N 121.059 121.059 118.784 2.275 RESID 9 (E): HA 4.033 4.033 4.060 -0.027 RESID 9 (E): CA 55.281 55.281 57.447 -2.166 RESID 9 (E): CB 26.864 26.864 29.582 -2.718 RESID 10 (G): N 112.279 112.279 110.588 1.691 RESID 10 (G): CA 42.029 42.029 44.730 -2.701 RESID 11 (F): N 117.612 117.612 118.327 -0.715 RESID 11 (F): HA 4.660 4.660 4.756 -0.096 RESID 11 (F): CA 54.280 54.280 55.941 -1.661 RESID 11 (F): CB 39.721 39.721 40.724 -1.003 RESID 12 (D): N 121.568 121.568 120.814 0.754 RESID 12 (D): HA 4.875 4.875 4.888 -0.013 RESID 12 (D): CA 49.676 49.676 53.069 -3.393 RESID 12 (D): CB 42.307 42.307 42.360 -0.053 RESID 13 (K): N 125.770 125.770 124.401 1.369 RESID 13 (K): HA 3.294 3.294 3.399 -0.105 RESID 13 (K): CA 58.046 58.046 59.342 -1.296 RESID 13 (K): CB 30.216 30.216 32.475 -2.259 RESID 14 (E): N 118.590 118.590 118.315 0.275 RESID 14 (E): HA 4.090 4.090 4.333 -0.243 RESID 14 (E): CA 56.364 56.364 58.397 -2.033 RESID 14 (E): CB 26.479 26.479 29.398 -2.919 RESID 15 (T): N 118.372 118.372 117.870 0.502 RESID 15 (T): HA 3.737 3.737 3.961 -0.224 RESID 15 (T): CA 63.974 63.974 66.391 -2.417 RESID 15 (T): CB 65.565 65.565 68.699 -3.134 RESID 16 (V): N 121.083 121.083 120.792 0.291 RESID 16 (V): HA 3.329 3.329 3.413 -0.084 RESID 16 (V): CA 64.214 64.214 66.113 -1.899 RESID 16 (V): CB 29.011 29.011 30.894 -1.883 RESID 17 (R): N 119.409 119.409 119.428 -0.019 RESID 17 (R): HA 3.737 3.737 3.996 -0.259 RESID 17 (R): CA 58.049 58.049 59.952 -1.903 RESID 17 (R): CB 27.401 27.401 30.220 -2.819 RESID 18 (K): N 116.168 116.168 117.046 -0.878 RESID 18 (K): HA 3.800 3.800 4.043 -0.243 RESID 18 (K): CA 57.031 57.031 59.048 -2.017 RESID 18 (K): CB 29.801 29.801 32.250 -2.449 RESID 19 (Q): N 120.008 120.008 117.253 2.755 RESID 19 (Q): HA 3.767 3.767 4.227 -0.460 RESID 19 (Q): CA 54.492 54.492 57.142 -2.650 RESID 19 (Q): CB 26.490 26.490 28.729 -2.239 RESID 20 (A): N 122.405 122.405 122.543 -0.138 RESID 20 (A): HA 4.404 4.404 4.423 -0.019 RESID 20 (A): CA 52.036 52.036 54.661 -2.625 RESID 20 (A): CB 16.407 16.407 18.731 -2.324 RESID 21 (M): N 115.042 115.042 117.648 -2.606 RESID 21 (M): HA 3.354 3.354 3.526 -0.172 RESID 21 (M): CA 56.861 56.861 59.208 -2.347 RESID 21 (M): CB 30.538 30.538 32.090 -1.552 RESID 22 (E): N 118.882 118.882 118.219 0.663 RESID 22 (E): HA 3.923 3.923 4.117 -0.194 RESID 22 (E): CA 56.675 56.675 58.728 -2.053 RESID 22 (E): CB 26.613 26.613 28.997 -2.384 RESID 23 (D): N 122.549 122.549 120.667 1.882 RESID 23 (D): HA 4.658 4.658 4.446 0.212 RESID 23 (D): CA 55.053 55.053 57.187 -2.134 RESID 23 (D): CB 37.479 37.479 40.614 -3.135 RESID 24 (I): N 123.580 123.580 120.510 3.070 RESID 24 (I): HA 3.678 3.678 3.565 0.113 RESID 24 (I): CA 63.201 63.201 65.306 -2.105 RESID 24 (I): CB 35.138 35.138 37.823 -2.685 RESID 25 (E): N 120.591 120.591 117.699 2.892 RESID 25 (E): HA 3.885 3.885 4.321 -0.436 RESID 25 (E): CA 57.824 57.824 57.724 0.100 RESID 25 (E): CB 25.883 25.883 29.013 -3.130 RESID 26 (I): N 121.350 121.350 117.985 3.365 RESID 26 (I): HA 3.718 3.718 4.117 -0.399 RESID 26 (I): CA 62.881 62.881 62.688 0.193 RESID 26 (I): CB 35.324 35.324 39.096 -3.772 RESID 27 (A): N 120.204 120.204 123.492 -3.288 RESID 28 (Q): N 114.627 114.627 116.726 -2.099 RESID 28 (Q): CB 26.380 26.380 28.086 -1.706 RESID 29 (S): N 115.031 115.031 114.099 0.932 RESID 29 (S): HA 4.260 4.260 4.568 -0.308 RESID 29 (S): CA 57.768 57.768 57.781 -0.013 RESID 29 (S): CB 61.367 61.367 63.364 -1.998 RESID 30 (K): N 112.834 112.834 119.314 -6.480 RESID 30 (K): HA 4.228 4.228 3.700 0.528 RESID 30 (K): CA 56.103 56.103 56.967 -0.864 RESID 30 (K): CB 26.478 26.478 29.434 -2.956 RESID 31 (D): N 121.067 121.067 121.015 0.052 RESID 31 (D): HA 4.877 4.877 4.238 0.639 RESID 31 (D): CA 49.742 49.742 53.164 -3.422 RESID 31 (D): CB 38.652 38.652 43.224 -4.572 RESID 32 (Y): N 126.671 126.671 121.516 5.155 RESID 32 (Y): HA 3.311 3.311 3.460 -0.149 RESID 32 (Y): CA 57.951 57.951 59.215 -1.264 RESID 32 (Y): CB 36.158 36.158 38.951 -2.793 RESID 33 (E): N 115.884 115.884 117.854 -1.970 RESID 33 (E): HA 3.442 3.442 4.304 -0.862 RESID 33 (E): CA 56.757 56.757 57.915 -1.158 RESID 33 (E): CB 26.095 26.095 29.152 -3.057 RESID 34 (S): N 116.060 116.060 116.928 -0.868 RESID 34 (S): HA 4.026 4.026 4.210 -0.184 RESID 34 (S): CA 58.953 58.953 60.889 -1.936 RESID 34 (S): CB 59.683 59.683 62.951 -3.268 RESID 35 (W): N 123.977 123.977 121.021 2.956 RESID 35 (W): CA 57.894 57.894 59.380 -1.486 RESID 35 (W): CB 25.531 25.531 29.158 -3.627 RESID 36 (K): N 117.633 117.633 119.331 -1.698 RESID 36 (K): HA 3.128 3.128 3.967 -0.839 RESID 36 (K): CA 55.998 55.998 60.148 -4.150 RESID 36 (K): CB 29.304 29.304 31.725 -2.421 RESID 37 (S): N 109.835 109.835 111.789 -1.954 RESID 37 (S): HA 3.989 3.989 4.260 -0.271 RESID 37 (S): CA 57.765 57.765 60.155 -2.390 RESID 37 (S): CB 60.606 60.606 62.569 -1.963 RESID 38 (R): N 119.946 119.946 119.378 0.568 RESID 38 (R): HA 4.144 4.144 4.106 0.038 RESID 38 (R): CA 51.208 51.208 55.941 -4.733 RESID 38 (R): CB 25.717 25.717 29.695 -3.978 RESID 39 (F): N 117.529 117.529 117.510 0.019 RESID 39 (F): HA 4.855 4.855 5.012 -0.157 RESID 39 (F): CA 54.234 54.234 57.633 -3.399 RESID 39 (F): CB 37.547 37.547 39.972 -2.425 RESID 40 (T): N 113.296 113.296 113.562 -0.266 RESID 40 (T): HA 3.991 3.991 4.212 -0.221 RESID 40 (T): CA 59.704 59.704 61.882 -2.178 RESID 40 (T): CB 66.175 66.175 70.297 -4.122 RESID 41 (K): N 124.924 124.924 121.156 3.768 RESID 41 (K): HA 3.713 3.713 4.021 -0.308 RESID 41 (K): CA 57.650 57.650 59.480 -1.830 RESID 41 (K): CB 29.363 29.363 32.026 -2.663 RESID 42 (D): N 116.255 116.255 119.154 -2.899 RESID 42 (D): HA 4.343 4.343 4.434 -0.092 RESID 42 (D): CA 53.841 53.841 57.129 -3.288 RESID 42 (D): CB 37.703 37.703 40.959 -3.256 RESID 43 (L): N 119.134 119.134 119.667 -0.533 RESID 43 (L): HA 4.320 4.320 4.065 0.255 RESID 43 (L): CA 52.423 52.423 56.632 -4.208 RESID 43 (L): CB 40.023 40.023 41.719 -1.696 RESID 44 (Q): N 119.455 119.455 119.300 0.155 RESID 44 (Q): HA 3.466 3.466 3.905 -0.439 RESID 44 (Q): CA 57.437 57.437 59.425 -1.988 RESID 44 (Q): CB 25.394 25.394 28.370 -2.976 RESID 45 (S): N 110.605 110.605 113.976 -3.371 RESID 45 (S): HA 4.211 4.211 4.304 -0.093 RESID 45 (S): CA 57.621 57.621 60.394 -2.773 RESID 45 (S): CB 60.094 60.094 63.062 -2.968 RESID 46 (S): N 115.075 115.075 115.530 -0.455 RESID 46 (S): HA 4.473 4.473 4.375 0.098 RESID 46 (S): CA 55.739 55.739 58.956 -3.216 RESID 46 (S): CB 61.628 61.628 63.680 -2.052 RESID 47 (L): N 124.984 124.984 122.934 2.050 RESID 47 (L): HA 4.334 4.334 4.134 0.200 RESID 47 (L): CA 52.040 52.040 55.235 -3.195 RESID 47 (L): CB 39.810 39.810 42.510 -2.700 RESID 48 (T): N 111.152 111.152 111.457 -0.305 RESID 48 (T): HA 4.665 4.665 4.478 0.187 RESID 48 (T): CA 56.718 56.718 60.317 -3.599 RESID 48 (T): CB 69.103 69.103 70.291 -1.188 RESID 49 (E): N 124.552 124.552 124.020 0.532 RESID 49 (E): HA 3.194 3.194 3.305 -0.111 RESID 49 (E): CA 56.770 56.770 59.619 -2.849 RESID 49 (E): CB 26.148 26.148 29.288 -3.140 RESID 50 (E): N 118.615 118.615 119.478 -0.863 RESID 50 (E): HA 4.000 4.000 4.031 -0.031 RESID 50 (E): CA 57.357 57.357 58.982 -1.625 RESID 50 (E): CB 26.511 26.511 29.143 -2.632 RESID 51 (S): N 116.380 116.380 113.435 2.945 RESID 51 (S): HA 4.256 4.256 4.301 -0.045 RESID 51 (S): CA 58.825 58.825 59.785 -0.960 RESID 51 (S): CB 59.884 59.884 63.286 -3.402 RESID 52 (Y): N 125.611 125.611 114.085 11.526 RESID 52 (Y): CB 36.647 36.647 38.321 -1.674 RESID 53 (D): N 119.653 119.653 121.248 -1.595 RESID 53 (D): HA 4.115 4.115 4.827 -0.712 RESID 53 (D): CA 54.553 54.553 54.735 -0.182 RESID 53 (D): CB 37.477 37.477 41.926 -4.449 RESID 54 (S): N 114.883 114.883 116.794 -1.911 RESID 54 (S): HA 3.946 3.946 4.214 -0.268 RESID 54 (S): CA 59.741 59.741 61.318 -1.577 RESID 54 (S): CB 59.750 59.750 63.495 -3.745 RESID 55 (Y): N 123.933 123.933 123.024 0.909 RESID 55 (Y): HA 4.361 4.361 4.191 0.170 RESID 55 (Y): CA 57.213 57.213 61.610 -4.397 RESID 55 (Y): CB 34.024 34.024 38.337 -4.312 RESID 56 (L): N 119.758 119.758 117.232 2.526 RESID 56 (L): HA 3.252 3.252 3.942 -0.690 RESID 56 (L): CA 54.681 54.681 57.266 -2.585 RESID 56 (L): CB 38.151 38.151 41.480 -3.329 RESID 57 (K): N 118.487 118.487 118.478 0.009 RESID 57 (K): HA 3.852 3.852 4.258 -0.406 RESID 57 (K): CA 56.090 56.090 57.923 -1.833 RESID 57 (K): CB 29.683 29.683 31.797 -2.114 RESID 58 (I): N 120.887 120.887 118.243 2.644 RESID 58 (I): HA 3.591 3.591 3.742 -0.151 RESID 58 (I): CA 61.366 61.366 64.198 -2.832 RESID 58 (I): CB 35.144 35.144 37.830 -2.686 RESID 59 (L): N 122.273 122.273 121.794 0.479 RESID 59 (L): HA 3.437 3.437 3.635 -0.198 RESID 59 (L): CA 54.847 54.847 58.444 -3.596 RESID 59 (L): CB 39.071 39.071 41.551 -2.480 RESID 60 (E): N 118.591 118.591 116.774 1.817 RESID 60 (E): HA 3.810 3.810 4.032 -0.222 RESID 60 (E): CA 56.156 56.156 58.772 -2.616 RESID 60 (E): CB 26.820 26.820 29.514 -2.694 RESID 61 (K): N 115.698 115.698 113.965 1.733 RESID 61 (K): HA 4.029 4.029 4.663 -0.634 RESID 61 (K): CA 54.164 54.164 55.802 -1.638 RESID 61 (K): CB 29.581 29.581 32.685 -3.104 RESID 62 (Q): N 114.863 114.863 118.684 -3.821 RESID 62 (Q): HA 3.851 3.851 4.324 -0.473 RESID 62 (Q): CA 52.258 52.258 55.236 -2.978 RESID 62 (Q): CB 25.186 25.186 29.413 -4.227 RESID 63 (G): N 101.724 101.724 108.735 -7.011 RESID 63 (G): CA 41.815 41.815 44.653 -2.838 RESID 64 (E): N 118.731 118.731 119.812 -1.081 RESID 64 (E): HA 4.137 4.137 4.749 -0.612 RESID 64 (E): CA 54.598 54.598 55.081 -0.484 RESID 64 (E): CB 28.312 28.312 31.416 -3.104 RESID 65 (F): N 123.366 123.366 123.938 -0.572 RESID 65 (F): HA 3.825 3.825 3.746 0.079 RESID 65 (F): CA 57.419 57.419 58.928 -1.509 RESID 65 (F): CB 36.666 36.666 39.171 -2.505 RESID 66 (K): N 125.336 125.336 125.387 -0.051 RESID 66 (K): HA 4.168 4.168 3.976 0.192 RESID 66 (K): CA 53.226 53.226 56.026 -2.800 RESID 66 (K): CB 30.293 30.293 34.001 -3.708 RESID 67 (E): N 112.076 112.076 117.967 -5.891 RESID 67 (E): HA 4.069 4.069 4.080 -0.011 RESID 67 (E): CA 52.907 52.907 55.330 -2.423 RESID 67 (E): CB 29.378 29.378 32.437 -3.058 RESID 68 (F): N 118.706 118.706 121.657 -2.951 RESID 68 (F): CB 38.408 38.408 39.862 -1.454 RESID 69 (G): N 112.889 112.889 111.818 1.071 RESID 69 (G): CA 41.353 41.353 44.591 -3.238 RESID 70 (K): N 122.409 122.409 120.569 1.840 RESID 70 (K): HA 4.085 4.085 4.271 -0.186 RESID 70 (K): CA 54.418 54.418 57.050 -2.632 RESID 70 (K): CB 31.197 31.197 32.830 -1.633 RESID 71 (C): N 118.509 118.509 124.851 -6.342 RESID 71 (C): HA 5.332 5.332 5.493 -0.161 RESID 71 (C): CA 54.655 54.655 56.095 -1.440 RESID 71 (C): CB 28.223 28.223 28.271 -0.048 RESID 72 (T): N 120.129 120.129 122.098 -1.969 RESID 72 (T): HA 4.272 4.272 4.363 -0.091 RESID 72 (T): CA 58.652 58.652 61.401 -2.749 RESID 72 (T): CB 68.199 68.199 70.330 -2.131 RESID 73 (Y): N 122.772 122.772 125.438 -2.666 RESID 73 (Y): HA 5.034 5.034 4.841 0.193 RESID 73 (Y): CA 55.497 55.497 57.140 -1.643 RESID 73 (Y): CB 38.271 38.271 39.130 -0.859 RESID 74 (L): N 117.980 117.980 120.992 -3.012 RESID 74 (L): HA 4.466 4.466 4.726 -0.260 RESID 74 (L): CA 51.805 51.805 53.410 -1.605 RESID 74 (L): CB 42.030 42.030 43.840 -1.810 RESID 75 (G): N 105.257 105.257 107.851 -2.594 RESID 75 (G): CA 42.799 42.799 45.161 -2.362 RESID 76 (Q): N 119.071 119.071 121.889 -2.818 RESID 76 (Q): HA 4.938 4.938 5.138 -0.200 RESID 76 (Q): CA 52.495 52.495 54.784 -2.289 RESID 76 (Q): CB 30.498 30.498 34.108 -3.610 RESID 77 (I): N 123.550 123.550 122.756 0.794 RESID 77 (I): HA 4.992 4.992 4.950 0.042 RESID 77 (I): CA 57.239 57.239 60.633 -3.394 RESID 77 (I): CB 36.664 36.664 39.474 -2.810 RESID 78 (K): N 127.532 127.532 129.272 -1.740 RESID 78 (K): HA 4.585 4.585 4.256 0.329 RESID 78 (K): CA 52.768 52.768 58.968 -6.200 RESID 78 (K): CB 32.536 32.536 33.127 -0.591 RESID 79 (D): N 128.019 128.019 116.403 11.616 RESID 79 (D): HA 4.168 4.168 4.744 -0.576 RESID 79 (D): CA 53.258 53.258 55.250 -1.992 RESID 79 (D): CB 36.826 36.826 41.373 -4.548 RESID 80 (N): N 110.608 110.608 117.366 -6.758 RESID 80 (N): HA 4.168 4.168 4.781 -0.613 RESID 80 (N): CA 51.912 51.912 53.091 -1.179 RESID 80 (N): CB 35.506 35.506 40.058 -4.552 RESID 81 (K): N 121.116 121.116 120.408 0.708 RESID 81 (K): HA 4.482 4.482 4.627 -0.145 RESID 81 (K): CA 52.353 52.353 54.394 -2.041 RESID 81 (K): CB 32.119 32.119 33.637 -1.518 RESID 82 (K): N 119.259 119.259 123.259 -4.000 RESID 82 (K): HA 4.765 4.765 5.115 -0.350 RESID 82 (K): CA 52.722 52.722 55.210 -2.488 RESID 82 (K): CB 32.934 32.934 35.626 -2.692 RESID 83 (Y): N 118.176 118.176 121.938 -3.762 RESID 83 (Y): HA 5.275 5.275 4.795 0.480 RESID 83 (Y): CA 53.383 53.383 56.443 -3.060 RESID 83 (Y): CB 38.026 38.026 42.650 -4.624 RESID 84 (G): N 111.686 111.686 107.587 4.099 RESID 84 (G): CA 41.219 41.219 43.098 -1.879 RESID 85 (G): N 111.232 111.232 109.671 1.561 RESID 85 (G): CA 42.272 42.272 43.017 -0.745 RESID 86 (V): N 115.256 115.256 119.794 -4.538 RESID 86 (V): HA 5.127 5.127 4.971 0.156 RESID 86 (V): CA 55.741 55.741 60.541 -4.800 RESID 86 (V): CB 33.129 33.129 35.324 -2.195 RESID 87 (I): N 125.124 125.124 130.153 -5.029 RESID 87 (I): HA 5.206 5.206 4.409 0.797 RESID 87 (I): CA 57.168 57.168 60.931 -3.763 RESID 87 (I): CB 36.590 36.590 37.413 -0.823 RESID 88 (I): N 128.056 128.056 129.106 -1.050 RESID 88 (I): HA 5.146 5.146 4.578 0.568 RESID 88 (I): CA 55.356 55.356 59.642 -4.286 RESID 88 (I): CB 39.847 39.847 39.295 0.552 RESID 89 (V): N 128.326 128.326 130.548 -2.222 RESID 89 (V): HA 4.387 4.387 4.108 0.279 RESID 89 (V): CA 59.839 59.839 63.911 -4.072 RESID 89 (V): CB 30.295 30.295 31.928 -1.633 RESID 90 (V): N 128.738 128.738 127.947 0.791 RESID 90 (V): HA 4.207 4.207 4.770 -0.563 RESID 90 (V): CA 59.722 59.722 60.658 -0.936 RESID 90 (V): CB 31.537 31.537 34.631 -3.094 RESID 91 (K): N 126.004 126.004 128.383 -2.379 RESID 91 (K): HA 4.629 4.629 4.575 0.054 RESID 91 (K): CA 52.972 52.972 55.227 -2.255 RESID 91 (K): CB 30.789 30.789 31.635 -0.846 RESID 92 (Y): N 123.932 123.932 123.382 0.550 RESID 92 (Y): HA 4.940 4.940 4.528 0.412 RESID 92 (Y): CA 53.905 53.905 58.844 -4.939 RESID 92 (Y): CB 39.331 39.331 39.412 -0.081 RESID 93 (E): N 122.195 122.195 121.213 0.982 RESID 93 (E): HA 3.834 3.834 4.065 -0.231 RESID 93 (E): CA 57.465 57.465 59.066 -1.601 RESID 93 (E): CB 28.695 28.695 30.019 -1.324 RESID 94 (E): N 110.219 110.219 114.703 -4.484 RESID 94 (E): HA 4.440 4.440 4.532 -0.092 RESID 94 (E): CA 52.555 52.555 55.887 -3.332 RESID 94 (E): CB 26.861 26.861 31.929 -5.068 RESID 95 (G): N 106.566 106.566 108.803 -2.237 RESID 95 (G): CA 42.542 42.542 44.949 -2.407 RESID 96 (N): N 116.707 116.707 122.233 -5.526 RESID 96 (N): HA 5.720 5.720 5.512 0.208 RESID 96 (N): CA 49.003 49.003 52.106 -3.103 RESID 96 (N): CB 37.602 37.602 38.889 -1.287 RESID 97 (V): N 122.002 122.002 124.368 -2.366 RESID 97 (V): HA 4.117 4.117 4.057 0.060 RESID 97 (V): CA 58.404 58.404 61.225 -2.821 RESID 97 (V): CB 33.456 33.456 31.022 2.434 RESID 98 (N): N 124.376 124.376 127.143 -2.767 RESID 98 (N): HA 5.135 5.135 4.859 0.276 RESID 98 (N): CA 48.630 48.630 52.850 -4.220 RESID 98 (N): CB 36.031 36.031 38.340 -2.309 RESID 99 (Y): N 123.932 123.932 125.441 -1.509 RESID 99 (Y): HA 4.640 4.640 4.630 0.010 RESID 99 (Y): CA 55.468 55.468 58.360 -2.892 RESID 99 (Y): CB 38.122 38.122 37.506 0.616 RESID 100 (S): N 115.327 115.327 121.886 -6.559 RESID 100 (S): HA 5.242 5.242 4.822 0.420 RESID 100 (S): CA 53.767 53.767 58.780 -5.013 RESID 100 (S): CB 60.649 60.649 62.917 -2.268 RESID 101 (L): N 130.521 130.521 126.802 3.719 RESID 101 (L): HA 4.978 4.978 5.184 -0.206 RESID 101 (L): CA 51.756 51.756 53.221 -1.465 RESID 101 (L): CB 42.765 42.765 44.792 -2.027 RESID 102 (A): N 121.373 121.373 123.060 -1.687 RESID 102 (A): HA 4.994 4.994 4.690 0.304 RESID 102 (A): CA 48.505 48.505 50.917 -2.412 RESID 102 (A): CB 19.355 19.355 22.783 -3.428 RESID 103 (Y): N 120.633 120.633 118.596 2.037 RESID 103 (Y): HA 5.311 5.311 5.841 -0.530 RESID 103 (Y): CA 55.519 55.519 55.657 -0.138 RESID 103 (Y): CB 42.037 42.037 41.691 0.346 RESID 104 (D): N 118.129 118.129 119.701 -1.572 RESID 104 (D): HA 5.163 5.163 4.749 0.414 RESID 104 (D): CA 49.372 49.372 52.128 -2.756 RESID 104 (D): CB 39.054 39.054 42.621 -3.567 RESID 105 (E): N 115.031 115.031 117.290 -2.259 RESID 105 (E): HA 3.624 3.624 4.288 -0.664 RESID 105 (E): CA 55.976 55.976 58.762 -2.786 RESID 105 (E): CB 27.111 27.111 29.455 -2.344 RESID 106 (D): N 119.038 119.038 117.562 1.476 RESID 107 (M): N 111.995 111.995 113.747 -1.752 RESID 107 (M): HA 4.343 4.343 4.099 0.244 RESID 107 (M): CA 51.671 51.671 56.321 -4.650 RESID 107 (M): CB 21.629 21.629 29.708 -8.079 RESID 108 (N): N 117.079 117.079 116.775 0.304 RESID 108 (N): HA 5.111 5.111 4.932 0.179 RESID 108 (N): CA 49.519 49.519 52.725 -3.207 RESID 108 (N): CB 37.221 37.221 40.429 -3.208 RESID 109 (L): N 122.211 122.211 122.198 0.013 RESID 109 (L): HA 4.020 4.020 4.364 -0.344 RESID 109 (L): CA 52.898 52.898 56.700 -3.802 RESID 109 (L): CB 40.774 40.774 41.877 -1.103 RESID 110 (V): N 109.806 109.806 126.417 -16.611 RESID 110 (V): HA 4.551 4.551 4.354 0.197 RESID 110 (V): CA 57.276 57.276 62.745 -5.469 RESID 110 (V): CB 30.242 30.242 34.386 -4.144 RESID 111 (S): N 113.487 113.487 115.748 -2.261 RESID 111 (S): HA 4.476 4.476 4.642 -0.166 RESID 111 (S): CA 55.637 55.637 58.395 -2.758 RESID 111 (S): CB 61.288 61.288 64.592 -3.304 RESID 112 (F): N 126.988 126.988 126.709 0.279 RESID 112 (F): HA 4.991 4.991 4.826 0.165 RESID 112 (F): CA 55.305 55.305 57.327 -2.022 RESID 112 (F): CB 40.128 40.128 41.815 -1.687 RESID 113 (T): N 120.333 120.333 121.667 -1.334 RESID 113 (T): HA 4.775 4.775 4.570 0.205 RESID 113 (T): CA 57.888 57.888 60.822 -2.934 RESID 113 (T): CB 69.193 69.193 71.909 -2.716 N HA C CA CB H RESID 3 (I): -0.289 -0.210 ----- -1.568 -2.660 ----- RESID 4 (L): 0.748 -0.070 ----- -2.822 -1.973 ----- RESID 5 (K): 0.658 0.081 ----- -3.032 -2.655 ----- RESID 6 (E): 1.411 -0.314 ----- -3.320 -1.724 ----- RESID 7 (L): -3.042 -0.464 ----- -2.609 -2.288 ----- RESID 8 (P): ----- -0.064 ----- -3.141 -3.101 ----- RESID 9 (E): 2.275 -0.027 ----- -2.166 -2.718 ----- RESID 10 (G): 1.691 ----- ----- -2.701 ----- ----- RESID 11 (F): -0.715 -0.096 ----- -1.661 -1.003 ----- RESID 12 (D): 0.754 -0.013 ----- -3.393 -0.053 ----- RESID 13 (K): 1.369 -0.105 ----- -1.296 -2.259 ----- RESID 14 (E): 0.275 -0.243 ----- -2.033 -2.919 ----- RESID 15 (T): 0.502 -0.224 ----- -2.417 -3.134 ----- RESID 16 (V): 0.291 -0.084 ----- -1.899 -1.883 ----- RESID 17 (R): -0.019 -0.259 ----- -1.903 -2.819 ----- RESID 18 (K): -0.878 -0.243 ----- -2.017 -2.449 ----- RESID 19 (Q): 2.755 -0.460 ----- -2.650 -2.239 ----- RESID 20 (A): -0.138 -0.019 ----- -2.625 -2.324 ----- RESID 21 (M): -2.606 -0.172 ----- -2.347 -1.552 ----- RESID 22 (E): 0.663 -0.194 ----- -2.053 -2.384 ----- RESID 23 (D): 1.882 0.212 ----- -2.134 -3.135 ----- RESID 24 (I): 3.070 0.113 ----- -2.105 -2.685 ----- RESID 25 (E): 2.892 -0.436 ----- 0.100 -3.130 ----- RESID 26 (I): 3.365 -0.399 ----- 0.193 -3.772 ----- RESID 27 (A): -3.288 ----- ----- ----- ----- ----- RESID 28 (Q): -2.099 ----- ----- ----- -1.706 ----- RESID 29 (S): 0.932 -0.308 ----- -0.013 -1.998 ----- RESID 30 (K): -6.480 0.528 ----- -0.864 -2.956 ----- RESID 31 (D): 0.052 0.639 ----- -3.422 -4.572 ----- RESID 32 (Y): 5.155 -0.149 ----- -1.264 -2.793 ----- RESID 33 (E): -1.970 -0.862 ----- -1.158 -3.057 ----- RESID 34 (S): -0.868 -0.184 ----- -1.936 -3.268 ----- RESID 35 (W): 2.956 ----- ----- -1.486 -3.627 ----- RESID 36 (K): -1.698 -0.839 ----- -4.150 -2.421 ----- RESID 37 (S): -1.954 -0.271 ----- -2.390 -1.963 ----- RESID 38 (R): 0.568 0.038 ----- -4.733 -3.978 ----- RESID 39 (F): 0.019 -0.157 ----- -3.399 -2.425 ----- RESID 40 (T): -0.266 -0.221 ----- -2.178 -4.122 ----- RESID 41 (K): 3.768 -0.308 ----- -1.830 -2.663 ----- RESID 42 (D): -2.899 -0.092 ----- -3.288 -3.256 ----- RESID 43 (L): -0.533 0.255 ----- -4.208 -1.696 ----- RESID 44 (Q): 0.155 -0.439 ----- -1.988 -2.976 ----- RESID 45 (S): -3.371 -0.093 ----- -2.773 -2.968 ----- RESID 46 (S): -0.455 0.098 ----- -3.216 -2.052 ----- RESID 47 (L): 2.050 0.200 ----- -3.195 -2.700 ----- RESID 48 (T): -0.305 0.187 ----- -3.599 -1.188 ----- RESID 49 (E): 0.532 -0.111 ----- -2.849 -3.140 ----- RESID 50 (E): -0.863 -0.031 ----- -1.625 -2.632 ----- RESID 51 (S): 2.945 -0.045 ----- -0.960 -3.402 ----- RESID 52 (Y): 11.526 ----- ----- ----- -1.674 ----- RESID 53 (D): -1.595 -0.712 ----- -0.182 -4.449 ----- RESID 54 (S): -1.911 -0.268 ----- -1.577 -3.745 ----- RESID 55 (Y): 0.909 0.170 ----- -4.397 -4.312 ----- RESID 56 (L): 2.526 -0.690 ----- -2.585 -3.329 ----- RESID 57 (K): 0.009 -0.406 ----- -1.833 -2.114 ----- RESID 58 (I): 2.644 -0.151 ----- -2.832 -2.686 ----- RESID 59 (L): 0.479 -0.198 ----- -3.596 -2.480 ----- RESID 60 (E): 1.817 -0.222 ----- -2.616 -2.694 ----- RESID 61 (K): 1.733 -0.634 ----- -1.638 -3.104 ----- RESID 62 (Q): -3.821 -0.473 ----- -2.978 -4.227 ----- RESID 63 (G): -7.011 ----- ----- -2.838 ----- ----- RESID 64 (E): -1.081 -0.612 ----- -0.484 -3.104 ----- RESID 65 (F): -0.572 0.079 ----- -1.509 -2.505 ----- RESID 66 (K): -0.051 0.192 ----- -2.800 -3.708 ----- RESID 67 (E): -5.891 -0.011 ----- -2.423 -3.058 ----- RESID 68 (F): -2.951 ----- ----- ----- -1.454 ----- RESID 69 (G): 1.071 ----- ----- -3.238 ----- ----- RESID 70 (K): 1.840 -0.186 ----- -2.632 -1.633 ----- RESID 71 (C): -6.342 -0.161 ----- -1.440 -0.048 ----- RESID 72 (T): -1.969 -0.091 ----- -2.749 -2.131 ----- RESID 73 (Y): -2.666 0.193 ----- -1.643 -0.859 ----- RESID 74 (L): -3.012 -0.260 ----- -1.605 -1.810 ----- RESID 75 (G): -2.594 ----- ----- -2.362 ----- ----- RESID 76 (Q): -2.818 -0.200 ----- -2.289 -3.610 ----- RESID 77 (I): 0.794 0.042 ----- -3.394 -2.810 ----- RESID 78 (K): -1.740 0.329 ----- -6.200 -0.591 ----- RESID 79 (D): 11.616 -0.576 ----- -1.992 -4.548 ----- RESID 80 (N): -6.758 -0.613 ----- -1.179 -4.552 ----- RESID 81 (K): 0.708 -0.145 ----- -2.041 -1.518 ----- RESID 82 (K): -4.000 -0.350 ----- -2.488 -2.692 ----- RESID 83 (Y): -3.762 0.480 ----- -3.060 -4.624 ----- RESID 84 (G): 4.099 ----- ----- -1.879 ----- ----- RESID 85 (G): 1.561 ----- ----- -0.745 ----- ----- RESID 86 (V): -4.538 0.156 ----- -4.800 -2.195 ----- RESID 87 (I): -5.029 0.797 ----- -3.763 -0.823 ----- RESID 88 (I): -1.050 0.568 ----- -4.286 0.552 ----- RESID 89 (V): -2.222 0.279 ----- -4.072 -1.633 ----- RESID 90 (V): 0.791 -0.563 ----- -0.936 -3.094 ----- RESID 91 (K): -2.379 0.054 ----- -2.255 -0.846 ----- RESID 92 (Y): 0.550 0.412 ----- -4.939 -0.081 ----- RESID 93 (E): 0.982 -0.231 ----- -1.601 -1.324 ----- RESID 94 (E): -4.484 -0.092 ----- -3.332 -5.068 ----- RESID 95 (G): -2.237 ----- ----- -2.407 ----- ----- RESID 96 (N): -5.526 0.208 ----- -3.103 -1.287 ----- RESID 97 (V): -2.366 0.060 ----- -2.821 2.434 ----- RESID 98 (N): -2.767 0.276 ----- -4.220 -2.309 ----- RESID 99 (Y): -1.509 0.010 ----- -2.892 0.616 ----- RESID 100 (S): -6.559 0.420 ----- -5.013 -2.268 ----- RESID 101 (L): 3.719 -0.206 ----- -1.465 -2.027 ----- RESID 102 (A): -1.687 0.304 ----- -2.412 -3.428 ----- RESID 103 (Y): 2.037 -0.530 ----- -0.138 0.346 ----- RESID 104 (D): -1.572 0.414 ----- -2.756 -3.567 ----- RESID 105 (E): -2.259 -0.664 ----- -2.786 -2.344 ----- RESID 106 (D): 1.476 ----- ----- ----- ----- ----- RESID 107 (M): -1.752 0.244 ----- -4.650 -8.079 ----- RESID 108 (N): 0.304 0.179 ----- -3.207 -3.208 ----- RESID 109 (L): 0.013 -0.344 ----- -3.802 -1.103 ----- RESID 110 (V): -16.611 0.197 ----- -5.469 -4.144 ----- RESID 111 (S): -2.261 -0.166 ----- -2.758 -3.304 ----- RESID 112 (F): 0.279 0.165 ----- -2.022 -1.687 ----- RESID 113 (T): -1.334 0.205 ----- -2.934 -2.716 ----- DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 110 Average Difference: 0.602 +/- 3.397 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 106 Average Difference: 0.073 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.790 ppm Count: 107 Average Difference: 2.524 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 2.845 ppm Count: 103 Average Difference: 2.498 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm