For BMRB entry 18789: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 121.177 2.960 RESID 22 (K): HA 3.940 3.940 4.159 -0.219 RESID 22 (K): CA 55.888 55.888 58.071 -2.183 RESID 22 (K): CB 29.130 29.130 32.681 -3.551 RESID 22 (K): H 8.427 8.427 8.424 0.003 RESID 23 (K): N 117.027 117.027 118.314 -1.287 RESID 23 (K): HA 3.901 3.901 4.258 -0.357 RESID 23 (K): CA 55.805 55.805 57.237 -1.432 RESID 23 (K): CB 29.212 29.212 31.624 -2.412 RESID 23 (K): H 8.330 8.330 8.480 -0.150 RESID 24 (C): N 113.784 113.784 117.101 -3.317 RESID 24 (C): HA 4.373 4.373 4.852 -0.479 RESID 24 (C): CA 53.140 53.140 57.373 -4.233 RESID 24 (C): CB 37.298 37.298 27.454 9.844 RESID 24 (C): H 7.202 7.202 7.499 -0.297 RESID 25 (Q): N 113.006 113.006 118.196 -5.190 RESID 25 (Q): HA 4.425 4.425 4.610 -0.185 RESID 25 (Q): CA 52.378 52.378 54.745 -2.366 RESID 25 (Q): CB 27.346 27.346 28.857 -1.511 RESID 25 (Q): H 7.530 7.530 7.671 -0.141 RESID 26 (L): N 120.822 120.822 123.058 -2.236 RESID 26 (L): HA 4.418 4.418 4.867 -0.449 RESID 26 (L): CA 50.351 50.351 51.719 -1.369 RESID 26 (L): CB 38.607 38.607 42.983 -4.376 RESID 26 (L): H 7.077 7.077 8.356 -1.279 RESID 28 (S): N 113.519 113.519 114.598 -1.079 RESID 28 (S): HA 3.432 3.432 3.846 -0.414 RESID 28 (S): CA 55.055 55.055 58.175 -3.119 RESID 28 (S): CB 58.928 58.928 62.873 -3.945 RESID 28 (S): H 7.568 7.568 8.070 -0.502 RESID 29 (D): N 120.321 120.321 121.180 -0.859 RESID 29 (D): HA 4.768 4.768 4.732 0.036 RESID 29 (D): CA 49.670 49.670 53.665 -3.995 RESID 29 (D): CB 40.770 40.770 43.106 -2.336 RESID 29 (D): H 7.094 7.094 7.856 -0.762 RESID 30 (V): N 123.324 123.324 122.493 0.831 RESID 30 (V): HA 4.396 4.396 4.960 -0.564 RESID 30 (V): CA 61.053 61.053 61.939 -0.886 RESID 30 (V): CB 29.280 29.280 34.189 -4.909 RESID 30 (V): H 8.334 8.334 8.579 -0.245 RESID 31 (G): N 107.906 107.906 109.443 -1.537 RESID 31 (G): CA 42.595 42.595 45.383 -2.788 RESID 31 (G): H 8.630 8.630 7.917 0.713 RESID 32 (K): N 121.083 121.083 120.927 0.156 RESID 32 (K): HA 4.486 4.486 4.567 -0.081 RESID 32 (K): CA 51.744 51.744 54.635 -2.891 RESID 32 (K): CB 31.728 31.728 34.874 -3.146 RESID 32 (K): H 8.681 8.681 8.417 0.264 RESID 33 (G): N 106.479 106.479 107.725 -1.246 RESID 33 (G): CA 40.993 40.993 45.146 -4.153 RESID 33 (G): H 8.197 8.197 8.352 -0.155 RESID 34 (K): N 115.872 115.872 119.219 -3.347 RESID 34 (K): HA 4.435 4.435 4.261 0.174 RESID 34 (K): CA 52.244 52.244 56.616 -4.372 RESID 34 (K): CB 29.671 29.671 32.651 -2.980 RESID 34 (K): H 8.133 8.133 8.401 -0.268 RESID 35 (A): N 123.180 123.180 122.658 0.522 RESID 35 (A): HA 3.835 3.835 4.628 -0.793 RESID 35 (A): CA 49.386 49.386 51.586 -2.200 RESID 35 (A): CB 16.399 16.399 19.354 -2.955 RESID 35 (A): H 7.783 7.783 7.517 0.266 RESID 36 (S): N 112.188 112.188 118.916 -6.728 RESID 36 (S): HA 3.957 3.957 4.532 -0.575 RESID 36 (S): CA 53.537 53.537 59.524 -5.987 RESID 36 (S): CB 59.837 59.837 62.016 -2.179 RESID 36 (S): H 7.715 7.715 8.387 -0.672 RESID 37 (F): N 121.398 121.398 127.233 -5.835 RESID 37 (F): HA 4.791 4.791 4.949 -0.158 RESID 37 (F): CA 52.740 52.740 57.432 -4.692 RESID 37 (F): CB 36.843 36.843 43.276 -6.433 RESID 37 (F): H 8.173 8.173 9.176 -1.003 RESID 38 (T): N 120.956 120.956 117.107 3.849 RESID 38 (T): HA 4.304 4.304 5.339 -1.035 RESID 38 (T): CA 61.451 61.451 60.483 0.968 RESID 38 (T): CB 4.676 4.676 69.564 -64.888 RESID 38 (T): H 9.024 9.024 8.004 1.020 RESID 39 (R): N 130.390 130.390 124.526 5.864 RESID 39 (R): HA 4.558 4.558 5.174 -0.616 RESID 39 (R): CA 48.684 48.684 52.745 -4.061 RESID 39 (R): CB 31.460 31.460 34.052 -2.592 RESID 39 (R): H 8.537 8.537 8.698 -0.161 RESID 40 (Y): N 115.573 115.573 119.960 -4.387 RESID 40 (Y): HA 5.570 5.570 5.342 0.228 RESID 40 (Y): CA 54.190 54.190 57.636 -3.446 RESID 40 (Y): CB 39.023 39.023 40.363 -1.340 RESID 40 (Y): H 8.835 8.835 9.113 -0.278 RESID 41 (Y): N 121.351 121.351 118.649 2.702 RESID 41 (Y): HA 5.035 5.035 5.309 -0.274 RESID 41 (Y): CA 51.929 51.929 54.989 -3.060 RESID 41 (Y): CB 38.745 38.745 41.618 -2.873 RESID 41 (Y): H 9.739 9.739 9.382 0.357 RESID 42 (Y): N 124.575 124.575 125.040 -0.465 RESID 42 (Y): HA 4.213 4.213 5.254 -1.041 RESID 42 (Y): CA 55.942 55.942 56.143 -0.201 RESID 42 (Y): CB 36.688 36.688 42.332 -5.644 RESID 42 (Y): H 10.197 10.197 8.551 1.646 RESID 43 (N): N 126.065 126.065 123.957 2.108 RESID 43 (N): HA 4.400 4.400 5.244 -0.844 RESID 43 (N): CA 47.920 47.920 51.477 -3.557 RESID 43 (N): CB 35.394 35.394 41.060 -5.666 RESID 43 (N): H 7.641 7.641 8.327 -0.686 RESID 44 (E): N 124.387 124.387 125.504 -1.117 RESID 44 (E): HA 3.683 3.683 3.976 -0.293 RESID 44 (E): CA 55.858 55.858 58.943 -3.085 RESID 44 (E): CB 26.774 26.774 29.646 -2.872 RESID 44 (E): H 8.585 8.585 8.683 -0.098 RESID 45 (E): N 117.250 117.250 117.931 -0.681 RESID 45 (E): HA 3.924 3.924 4.121 -0.197 RESID 45 (E): CA 56.178 56.178 58.314 -2.136 RESID 45 (E): CB 26.521 26.521 29.668 -3.147 RESID 45 (E): H 7.850 7.850 8.490 -0.640 RESID 46 (S): N 111.371 111.371 110.411 0.960 RESID 46 (S): HA 4.326 4.326 4.622 -0.296 RESID 46 (S): CA 54.627 54.627 58.088 -3.461 RESID 46 (S): CB 62.220 62.220 66.131 -3.911 RESID 46 (S): H 7.144 7.144 7.531 -0.387 RESID 47 (G): N 112.897 112.897 111.823 1.074 RESID 47 (G): CA 43.013 43.013 46.160 -3.147 RESID 47 (G): H 8.324 8.324 8.022 0.302 RESID 48 (K): N 116.209 116.209 119.425 -3.216 RESID 48 (K): HA 4.563 4.563 4.896 -0.333 RESID 48 (K): CA 50.794 50.794 54.185 -3.391 RESID 48 (K): CB 32.796 32.796 35.680 -2.884 RESID 48 (K): H 7.152 7.152 7.525 -0.373 RESID 49 (C): N 119.291 119.291 119.212 0.079 RESID 49 (C): HA 5.230 5.230 5.422 -0.192 RESID 49 (C): CA 55.771 55.771 57.354 -1.583 RESID 49 (C): CB 44.705 44.705 31.000 13.705 RESID 49 (C): H 8.517 8.517 8.540 -0.023 RESID 50 (E): N 126.203 126.203 121.255 4.948 RESID 50 (E): HA 4.699 4.699 4.688 0.011 RESID 50 (E): CA 51.712 51.712 55.348 -3.636 RESID 50 (E): CB 30.507 30.507 34.011 -3.504 RESID 50 (E): H 8.965 8.965 8.926 0.039 RESID 51 (T): N 108.918 108.918 111.821 -2.903 RESID 51 (T): HA 5.064 5.064 5.626 -0.562 RESID 51 (T): CA 57.801 57.801 60.438 -2.637 RESID 51 (T): CB 7.717 7.717 71.131 -63.414 RESID 51 (T): H 8.070 8.070 8.364 -0.294 RESID 52 (F): N 119.261 119.261 121.983 -2.722 RESID 52 (F): HA 4.746 4.746 4.996 -0.250 RESID 52 (F): CA 52.941 52.941 56.290 -3.349 RESID 52 (F): CB 38.104 38.104 43.962 -5.858 RESID 52 (F): H 9.144 9.144 9.225 -0.081 RESID 53 (I): N 119.982 119.982 120.305 -0.323 RESID 53 (I): HA 4.428 4.428 4.727 -0.299 RESID 53 (I): CA 55.916 55.916 60.249 -4.333 RESID 53 (I): CB 33.583 33.583 38.869 -5.286 RESID 53 (I): H 8.067 8.067 7.643 0.424 RESID 54 (Y): N 127.803 127.803 127.695 0.108 RESID 54 (Y): HA 4.940 4.940 5.092 -0.152 RESID 54 (Y): CA 51.542 51.542 56.123 -4.581 RESID 54 (Y): CB 39.425 39.425 42.858 -3.433 RESID 54 (Y): H 9.047 9.047 9.187 -0.140 RESID 55 (G): N 113.856 113.856 111.760 2.096 RESID 55 (G): CA 43.424 43.424 44.759 -1.335 RESID 55 (G): H 8.849 8.849 7.774 1.075 RESID 56 (G): N 111.910 111.910 106.769 5.141 RESID 56 (G): CA 42.714 42.714 44.804 -2.090 RESID 56 (G): H 8.904 8.904 7.745 1.159 RESID 57 (V): N 119.311 119.311 122.904 -3.593 RESID 57 (V): HA 4.290 4.290 4.052 0.238 RESID 57 (V): CA 58.086 58.086 62.857 -4.771 RESID 57 (V): CB 32.263 32.263 31.620 0.643 RESID 57 (V): H 7.603 7.603 7.561 0.042 RESID 58 (G): N 111.807 111.807 115.183 -3.376 RESID 58 (G): CA 42.686 42.686 45.028 -2.342 RESID 58 (G): H 8.897 8.897 8.533 0.364 RESID 59 (G): N 114.314 114.314 111.357 2.957 RESID 59 (G): CA 40.873 40.873 44.084 -3.212 RESID 59 (G): H 9.338 9.338 8.248 1.090 RESID 60 (N): N 120.029 120.029 122.350 -2.321 RESID 60 (N): HA 4.853 4.853 4.308 0.545 RESID 60 (N): CA 48.714 48.714 54.317 -5.603 RESID 60 (N): CB 37.573 37.573 37.538 0.035 RESID 60 (N): H 9.177 9.177 8.669 0.508 RESID 61 (S): N 108.169 108.169 115.976 -7.807 RESID 61 (S): HA 4.144 4.144 4.636 -0.492 RESID 61 (S): CA 56.686 56.686 57.605 -0.919 RESID 61 (S): CB 60.555 60.555 63.825 -3.270 RESID 61 (S): H 7.739 7.739 8.551 -0.812 RESID 62 (N): N 124.858 124.858 119.460 5.398 RESID 62 (N): HA 4.670 4.670 4.274 0.396 RESID 62 (N): CA 48.046 48.046 54.879 -6.833 RESID 62 (N): CB 32.231 32.231 39.107 -6.876 RESID 62 (N): H 8.174 8.174 8.218 -0.044 RESID 63 (N): N 117.575 117.575 118.245 -0.670 RESID 63 (N): HA 4.656 4.656 4.549 0.107 RESID 63 (N): CA 50.500 50.500 53.201 -2.701 RESID 63 (N): CB 36.120 36.120 37.570 -1.450 RESID 63 (N): H 6.198 6.198 7.622 -1.424 RESID 64 (F): N 123.416 123.416 121.986 1.430 RESID 64 (F): HA 4.930 4.930 4.934 -0.004 RESID 64 (F): C 171.129 171.129 175.242 -4.113 RESID 64 (F): CA 53.136 53.136 56.673 -3.537 RESID 64 (F): CB 40.065 40.065 41.827 -1.762 RESID 64 (F): H 9.770 9.770 8.967 0.803 RESID 65 (L): N 121.524 121.524 122.525 -1.001 RESID 65 (L): HA 4.135 4.135 4.526 -0.391 RESID 65 (L): CA 54.741 54.741 56.182 -1.441 RESID 65 (L): CB 39.887 39.887 42.025 -2.138 RESID 65 (L): H 9.741 9.741 8.878 0.863 RESID 66 (T): N 102.391 102.391 111.463 -9.072 RESID 66 (T): HA 4.498 4.498 4.318 0.180 RESID 66 (T): CA 55.536 55.536 62.025 -6.489 RESID 66 (T): CB 9.357 9.357 69.901 -60.544 RESID 66 (T): H 7.102 7.102 7.711 -0.609 RESID 67 (K): N 124.404 124.404 118.397 6.007 RESID 67 (K): HA 4.355 4.355 3.960 0.395 RESID 67 (K): CA 55.819 55.819 57.257 -1.438 RESID 67 (K): CB 29.013 29.013 33.375 -4.362 RESID 67 (K): H 8.097 8.097 8.255 -0.158 RESID 68 (E): N 117.327 117.327 120.316 -2.989 RESID 68 (E): HA 3.618 3.618 3.900 -0.282 RESID 68 (E): CA 57.554 57.554 59.633 -2.079 RESID 68 (E): CB 25.710 25.710 29.270 -3.560 RESID 68 (E): H 8.549 8.549 8.604 -0.055 RESID 69 (D): N 119.744 119.744 119.467 0.277 RESID 69 (D): HA 4.144 4.144 4.020 0.124 RESID 69 (D): CA 54.546 54.546 56.385 -1.839 RESID 69 (D): CB 38.443 38.443 39.709 -1.266 RESID 69 (D): H 7.724 7.724 8.245 -0.521 RESID 70 (C): N 118.793 118.793 118.349 0.444 RESID 70 (C): HA 3.826 3.826 4.466 -0.640 RESID 70 (C): CA 55.949 55.949 60.496 -4.547 RESID 70 (C): CB 39.155 39.155 27.067 12.088 RESID 70 (C): H 6.678 6.678 7.375 -0.697 RESID 71 (C): N 120.522 120.522 117.636 2.886 RESID 71 (C): HA 3.808 3.808 4.256 -0.448 RESID 71 (C): CA 55.951 55.951 58.021 -2.070 RESID 71 (C): CB 39.102 39.102 25.926 13.176 RESID 71 (C): H 8.875 8.875 7.980 0.895 RESID 72 (R): N 120.053 120.053 121.689 -1.636 RESID 72 (R): HA 3.728 3.728 4.349 -0.621 RESID 72 (R): CA 56.512 56.512 57.100 -0.588 RESID 72 (R): CB 27.263 27.263 31.877 -4.614 RESID 72 (R): H 8.071 8.071 8.193 -0.122 RESID 73 (E): N 115.344 115.344 120.784 -5.440 RESID 73 (E): HA 4.031 4.031 4.188 -0.157 RESID 73 (E): CA 55.948 55.948 59.071 -3.123 RESID 73 (E): CB 28.275 28.275 29.985 -1.710 RESID 73 (E): H 7.316 7.316 8.403 -1.087 RESID 74 (C): N 111.421 111.421 116.252 -4.831 RESID 74 (C): HA 4.724 4.724 4.646 0.078 RESID 74 (C): CA 50.923 50.923 58.967 -8.044 RESID 74 (C): CB 39.997 39.997 26.166 13.831 RESID 74 (C): H 7.791 7.791 8.295 -0.504 RESID 75 (A): N 121.347 121.347 124.440 -3.093 RESID 75 (A): HA 4.172 4.172 3.799 0.373 RESID 75 (A): CA 50.210 50.210 54.847 -4.637 RESID 75 (A): CB 17.833 17.833 18.381 -0.548 RESID 75 (A): H 7.867 7.867 8.220 -0.353 RESID 76 (Q): N 119.667 119.667 117.742 1.925 RESID 76 (Q): HA 4.194 4.194 4.091 0.103 RESID 76 (Q): CA 52.706 52.706 57.195 -4.489 RESID 76 (Q): CB 25.658 25.658 28.301 -2.643 RESID 76 (Q): H 8.365 8.365 8.078 0.287 RESID 77 (G): N 108.916 108.916 105.127 3.789 RESID 77 (G): CA 42.555 42.555 45.466 -2.911 RESID 77 (G): H 8.144 8.144 8.132 0.012 RESID 78 (S): N 115.911 115.911 113.895 2.016 RESID 78 (S): HA 4.324 4.324 4.577 -0.253 RESID 78 (S): CA 55.529 55.529 58.665 -3.136 RESID 78 (S): CB 61.064 61.064 64.596 -3.532 RESID 78 (S): H 7.891 7.891 8.174 -0.283 N HA C CA CB H RESID 23 (K): -1.287 -0.357 ----- -1.432 -2.412 -0.150 RESID 24 (C): -3.317 -0.479 ----- -4.233 9.844 -0.297 RESID 25 (Q): -5.190 -0.185 ----- -2.366 -1.511 -0.141 RESID 26 (L): -2.236 -0.449 ----- -1.369 -4.376 -1.279 RESID 28 (S): -1.079 -0.414 ----- -3.119 -3.945 -0.502 RESID 29 (D): -0.859 0.036 ----- -3.995 -2.336 -0.762 RESID 30 (V): 0.831 -0.564 ----- -0.886 -4.909 -0.245 RESID 31 (G): -1.537 ----- ----- -2.788 ----- 0.713 RESID 32 (K): 0.156 -0.081 ----- -2.891 -3.146 0.264 RESID 33 (G): -1.246 ----- ----- -4.153 ----- -0.155 RESID 34 (K): -3.347 0.174 ----- -4.372 -2.980 -0.268 RESID 35 (A): 0.522 -0.793 ----- -2.200 -2.955 0.266 RESID 36 (S): -6.728 -0.575 ----- -5.987 -2.179 -0.672 RESID 37 (F): -5.835 -0.158 ----- -4.692 -6.433 -1.003 RESID 38 (T): 3.849 -1.035 ----- 0.968 -64.888 1.020 RESID 39 (R): 5.864 -0.616 ----- -4.061 -2.592 -0.161 RESID 40 (Y): -4.387 0.228 ----- -3.446 -1.340 -0.278 RESID 41 (Y): 2.702 -0.274 ----- -3.060 -2.873 0.357 RESID 42 (Y): -0.465 -1.041 ----- -0.201 -5.644 1.646 RESID 43 (N): 2.108 -0.844 ----- -3.557 -5.666 -0.686 RESID 44 (E): -1.117 -0.293 ----- -3.085 -2.872 -0.098 RESID 45 (E): -0.681 -0.197 ----- -2.136 -3.147 -0.640 RESID 46 (S): 0.960 -0.296 ----- -3.461 -3.911 -0.387 RESID 47 (G): 1.074 ----- ----- -3.147 ----- 0.302 RESID 48 (K): -3.216 -0.333 ----- -3.391 -2.884 -0.373 RESID 49 (C): 0.079 -0.192 ----- -1.583 13.705 -0.023 RESID 50 (E): 4.948 0.011 ----- -3.636 -3.504 0.039 RESID 51 (T): -2.903 -0.562 ----- -2.637 -63.414 -0.294 RESID 52 (F): -2.722 -0.250 ----- -3.349 -5.858 -0.081 RESID 53 (I): -0.323 -0.299 ----- -4.333 -5.286 0.424 RESID 54 (Y): 0.108 -0.152 ----- -4.581 -3.433 -0.140 RESID 55 (G): 2.096 ----- ----- -1.335 ----- 1.075 RESID 56 (G): 5.141 ----- ----- -2.090 ----- 1.159 RESID 57 (V): -3.593 0.238 ----- -4.771 0.643 0.042 RESID 58 (G): -3.376 ----- ----- -2.342 ----- 0.364 RESID 59 (G): 2.957 ----- ----- -3.212 ----- 1.090 RESID 60 (N): -2.321 0.545 ----- -5.603 0.035 0.508 RESID 61 (S): -7.807 -0.492 ----- -0.919 -3.270 -0.812 RESID 62 (N): 5.398 0.396 ----- -6.833 -6.876 -0.044 RESID 63 (N): -0.670 0.107 ----- -2.701 -1.450 -1.424 RESID 64 (F): 1.430 -0.004 -4.113 -3.537 -1.762 0.803 RESID 65 (L): -1.001 -0.391 ----- -1.441 -2.138 0.863 RESID 66 (T): -9.072 0.180 ----- -6.489 -60.544 -0.609 RESID 67 (K): 6.007 0.395 ----- -1.438 -4.362 -0.158 RESID 68 (E): -2.989 -0.282 ----- -2.079 -3.560 -0.055 RESID 69 (D): 0.277 0.124 ----- -1.839 -1.266 -0.521 RESID 70 (C): 0.444 -0.640 ----- -4.547 12.088 -0.697 RESID 71 (C): 2.886 -0.448 ----- -2.070 13.176 0.895 RESID 72 (R): -1.636 -0.621 ----- -0.588 -4.614 -0.122 RESID 73 (E): -5.440 -0.157 ----- -3.123 -1.710 -1.087 RESID 74 (C): -4.831 0.078 ----- -8.044 13.831 -0.504 RESID 75 (A): -3.093 0.373 ----- -4.637 -0.548 -0.353 RESID 76 (Q): 1.925 0.103 ----- -4.489 -2.643 0.287 RESID 77 (G): 3.789 ----- ----- -2.911 ----- 0.012 RESID 78 (S): 2.016 -0.253 ----- -3.136 -3.532 -0.283 DATA CS_STAT_INFO N RMS: 3.463 ppm Count: 56 Average Difference: 0.603 +/- 3.441 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 64 Average Difference: 0.212 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 4.113 ppm Count: 1 Average Difference: 4.113 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.544 ppm Count: 56 Average Difference: 3.135 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 16.587 ppm Count: 48 Average Difference: 5.271 +/- 15.894 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 56 Average Difference: 0.057 +/- 0.634 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.479 1.658 RESID 22 (K): HA 3.940 3.940 4.135 -0.195 RESID 22 (K): CA 55.888 55.888 57.961 -2.073 RESID 22 (K): CB 29.130 29.130 32.576 -3.446 RESID 22 (K): H 8.427 8.427 8.745 -0.318 RESID 23 (K): N 117.027 117.027 119.368 -2.341 RESID 23 (K): HA 3.901 3.901 4.095 -0.194 RESID 23 (K): CA 55.805 55.805 58.398 -2.593 RESID 23 (K): CB 29.212 29.212 32.009 -2.797 RESID 23 (K): H 8.330 8.330 8.315 0.015 RESID 24 (C): N 113.784 113.784 118.724 -4.940 RESID 24 (C): HA 4.373 4.373 4.441 -0.068 RESID 24 (C): CA 53.140 53.140 59.370 -6.230 RESID 24 (C): CB 37.298 37.298 26.893 10.405 RESID 24 (C): H 7.202 7.202 7.710 -0.508 RESID 25 (Q): N 113.006 113.006 118.873 -5.867 RESID 25 (Q): HA 4.425 4.425 4.592 -0.167 RESID 25 (Q): CA 52.378 52.378 54.846 -2.468 RESID 25 (Q): CB 27.346 27.346 28.757 -1.411 RESID 25 (Q): H 7.530 7.530 7.972 -0.442 RESID 26 (L): N 120.822 120.822 122.250 -1.428 RESID 26 (L): HA 4.418 4.418 4.785 -0.367 RESID 26 (L): CA 50.351 50.351 51.596 -1.245 RESID 26 (L): CB 38.607 38.607 43.373 -4.766 RESID 26 (L): H 7.077 7.077 8.387 -1.310 RESID 28 (S): N 113.519 113.519 114.709 -1.190 RESID 28 (S): HA 3.432 3.432 3.840 -0.408 RESID 28 (S): CA 55.055 55.055 59.101 -4.046 RESID 28 (S): CB 58.928 58.928 63.430 -4.502 RESID 28 (S): H 7.568 7.568 8.110 -0.542 RESID 29 (D): N 120.321 120.321 121.781 -1.460 RESID 29 (D): HA 4.768 4.768 4.799 -0.031 RESID 29 (D): CA 49.670 49.670 53.562 -3.892 RESID 29 (D): CB 40.770 40.770 43.386 -2.616 RESID 29 (D): H 7.094 7.094 8.019 -0.925 RESID 30 (V): N 123.324 123.324 123.923 -0.599 RESID 30 (V): HA 4.396 4.396 4.547 -0.151 RESID 30 (V): CA 61.053 61.053 61.260 -0.207 RESID 30 (V): CB 29.280 29.280 33.754 -4.474 RESID 30 (V): H 8.334 8.334 8.413 -0.079 RESID 31 (G): N 107.906 107.906 108.746 -0.840 RESID 31 (G): CA 42.595 42.595 45.142 -2.547 RESID 31 (G): H 8.630 8.630 7.425 1.205 RESID 32 (K): N 121.083 121.083 120.271 0.812 RESID 32 (K): HA 4.486 4.486 4.546 -0.060 RESID 32 (K): CA 51.744 51.744 54.729 -2.985 RESID 32 (K): CB 31.728 31.728 35.197 -3.469 RESID 32 (K): H 8.681 8.681 8.247 0.434 RESID 33 (G): N 106.479 106.479 107.341 -0.862 RESID 33 (G): CA 40.993 40.993 44.566 -3.573 RESID 33 (G): H 8.197 8.197 8.155 0.042 RESID 34 (K): N 115.872 115.872 120.993 -5.121 RESID 34 (K): HA 4.435 4.435 4.226 0.209 RESID 34 (K): CA 52.244 52.244 55.754 -3.510 RESID 34 (K): CB 29.671 29.671 31.946 -2.275 RESID 34 (K): H 8.133 8.133 8.487 -0.354 RESID 35 (A): N 123.180 123.180 123.191 -0.011 RESID 35 (A): HA 3.835 3.835 4.620 -0.785 RESID 35 (A): CA 49.386 49.386 50.664 -1.278 RESID 35 (A): CB 16.399 16.399 17.695 -1.296 RESID 35 (A): H 7.783 7.783 7.230 0.553 RESID 36 (S): N 112.188 112.188 117.632 -5.444 RESID 36 (S): HA 3.957 3.957 4.226 -0.269 RESID 36 (S): CA 53.537 53.537 59.252 -5.715 RESID 36 (S): CB 59.837 59.837 62.890 -3.053 RESID 36 (S): H 7.715 7.715 8.027 -0.312 RESID 37 (F): N 121.398 121.398 127.952 -6.554 RESID 37 (F): HA 4.791 4.791 4.885 -0.094 RESID 37 (F): CA 52.740 52.740 57.112 -4.372 RESID 37 (F): CB 36.843 36.843 43.503 -6.660 RESID 37 (F): H 8.173 8.173 9.005 -0.832 RESID 38 (T): N 120.956 120.956 118.101 2.855 RESID 38 (T): HA 4.304 4.304 5.208 -0.904 RESID 38 (T): CA 61.451 61.451 60.114 1.337 RESID 38 (T): CB 4.676 4.676 69.502 -64.826 RESID 38 (T): H 9.024 9.024 7.327 1.697 RESID 39 (R): N 130.390 130.390 125.288 5.102 RESID 39 (R): HA 4.558 4.558 5.009 -0.451 RESID 39 (R): CA 48.684 48.684 52.581 -3.897 RESID 39 (R): CB 31.460 31.460 33.775 -2.315 RESID 39 (R): H 8.537 8.537 8.986 -0.449 RESID 40 (Y): N 115.573 115.573 119.890 -4.317 RESID 40 (Y): HA 5.570 5.570 5.212 0.358 RESID 40 (Y): CA 54.190 54.190 57.174 -2.984 RESID 40 (Y): CB 39.023 39.023 38.920 0.103 RESID 40 (Y): H 8.835 8.835 9.102 -0.267 RESID 41 (Y): N 121.351 121.351 120.715 0.636 RESID 41 (Y): HA 5.035 5.035 5.199 -0.164 RESID 41 (Y): CA 51.929 51.929 55.631 -3.702 RESID 41 (Y): CB 38.745 38.745 41.406 -2.660 RESID 41 (Y): H 9.739 9.739 9.268 0.471 RESID 42 (Y): N 124.575 124.575 124.065 0.510 RESID 42 (Y): HA 4.213 4.213 5.245 -1.032 RESID 42 (Y): CA 55.942 55.942 56.484 -0.542 RESID 42 (Y): CB 36.688 36.688 42.681 -5.993 RESID 42 (Y): H 10.197 10.197 8.995 1.202 RESID 43 (N): N 126.065 126.065 122.384 3.681 RESID 43 (N): HA 4.400 4.400 5.308 -0.908 RESID 43 (N): CA 47.920 47.920 51.640 -3.720 RESID 43 (N): CB 35.394 35.394 41.549 -6.155 RESID 43 (N): H 7.641 7.641 8.216 -0.575 RESID 44 (E): N 124.387 124.387 125.343 -0.956 RESID 44 (E): HA 3.683 3.683 4.105 -0.422 RESID 44 (E): CA 55.858 55.858 57.470 -1.612 RESID 44 (E): CB 26.774 26.774 30.063 -3.289 RESID 44 (E): H 8.585 8.585 8.379 0.206 RESID 45 (E): N 117.250 117.250 118.029 -0.779 RESID 45 (E): HA 3.924 3.924 4.122 -0.198 RESID 45 (E): CA 56.178 56.178 58.591 -2.413 RESID 45 (E): CB 26.521 26.521 29.725 -3.204 RESID 45 (E): H 7.850 7.850 8.430 -0.580 RESID 46 (S): N 111.371 111.371 110.619 0.752 RESID 46 (S): HA 4.326 4.326 4.574 -0.248 RESID 46 (S): CA 54.627 54.627 58.132 -3.505 RESID 46 (S): CB 62.220 62.220 65.943 -3.723 RESID 46 (S): H 7.144 7.144 7.793 -0.649 RESID 47 (G): N 112.897 112.897 112.164 0.733 RESID 47 (G): CA 43.013 43.013 46.128 -3.115 RESID 47 (G): H 8.324 8.324 7.979 0.345 RESID 48 (K): N 116.209 116.209 117.972 -1.763 RESID 48 (K): HA 4.563 4.563 4.874 -0.311 RESID 48 (K): CA 50.794 50.794 53.744 -2.950 RESID 48 (K): CB 32.796 32.796 36.361 -3.564 RESID 48 (K): H 7.152 7.152 7.599 -0.447 RESID 49 (C): N 119.291 119.291 119.761 -0.470 RESID 49 (C): HA 5.230 5.230 5.413 -0.183 RESID 49 (C): CA 55.771 55.771 57.288 -1.517 RESID 49 (C): CB 44.705 44.705 30.791 13.914 RESID 49 (C): H 8.517 8.517 8.573 -0.056 RESID 50 (E): N 126.203 126.203 121.272 4.931 RESID 50 (E): HA 4.699 4.699 4.635 0.064 RESID 50 (E): CA 51.712 51.712 55.373 -3.661 RESID 50 (E): CB 30.507 30.507 33.887 -3.380 RESID 50 (E): H 8.965 8.965 8.804 0.161 RESID 51 (T): N 108.918 108.918 111.916 -2.998 RESID 51 (T): HA 5.064 5.064 5.644 -0.580 RESID 51 (T): CA 57.801 57.801 59.902 -2.101 RESID 51 (T): CB 7.717 7.717 71.340 -63.623 RESID 51 (T): H 8.070 8.070 8.363 -0.293 RESID 52 (F): N 119.261 119.261 123.755 -4.494 RESID 52 (F): HA 4.746 4.746 4.915 -0.169 RESID 52 (F): CA 52.941 52.941 56.009 -3.068 RESID 52 (F): CB 38.104 38.104 43.629 -5.524 RESID 52 (F): H 9.144 9.144 9.294 -0.150 RESID 53 (I): N 119.982 119.982 121.779 -1.797 RESID 53 (I): HA 4.428 4.428 4.750 -0.322 RESID 53 (I): CA 55.916 55.916 61.071 -5.155 RESID 53 (I): CB 33.583 33.583 38.950 -5.367 RESID 53 (I): H 8.067 8.067 7.385 0.682 RESID 54 (Y): N 127.803 127.803 127.082 0.721 RESID 54 (Y): HA 4.940 4.940 5.274 -0.334 RESID 54 (Y): CA 51.542 51.542 56.712 -5.170 RESID 54 (Y): CB 39.425 39.425 43.500 -4.075 RESID 54 (Y): H 9.047 9.047 9.199 -0.152 RESID 55 (G): N 113.856 113.856 109.985 3.871 RESID 55 (G): CA 43.424 43.424 44.849 -1.425 RESID 55 (G): H 8.849 8.849 8.144 0.705 RESID 56 (G): N 111.910 111.910 106.805 5.105 RESID 56 (G): CA 42.714 42.714 44.575 -1.861 RESID 56 (G): H 8.904 8.904 7.879 1.025 RESID 57 (V): N 119.311 119.311 121.274 -1.963 RESID 57 (V): HA 4.290 4.290 4.204 0.086 RESID 57 (V): CA 58.086 58.086 62.398 -4.312 RESID 57 (V): CB 32.263 32.263 33.015 -0.752 RESID 57 (V): H 7.603 7.603 7.490 0.113 RESID 58 (G): N 111.807 111.807 111.482 0.325 RESID 58 (G): CA 42.686 42.686 45.204 -2.518 RESID 58 (G): H 8.897 8.897 8.504 0.393 RESID 59 (G): N 114.314 114.314 108.071 6.243 RESID 59 (G): CA 40.873 40.873 43.651 -2.778 RESID 59 (G): H 9.338 9.338 8.195 1.143 RESID 60 (N): N 120.029 120.029 117.699 2.330 RESID 60 (N): HA 4.853 4.853 4.606 0.247 RESID 60 (N): CA 48.714 48.714 52.610 -3.896 RESID 60 (N): CB 37.573 37.573 39.473 -1.900 RESID 60 (N): H 9.177 9.177 8.353 0.824 RESID 61 (S): N 108.169 108.169 114.206 -6.037 RESID 61 (S): HA 4.144 4.144 4.003 0.141 RESID 61 (S): CA 56.686 56.686 59.950 -3.264 RESID 61 (S): CB 60.555 60.555 63.036 -2.481 RESID 61 (S): H 7.739 7.739 8.533 -0.794 RESID 62 (N): N 124.858 124.858 117.092 7.766 RESID 62 (N): HA 4.670 4.670 4.919 -0.249 RESID 62 (N): CA 48.046 48.046 52.727 -4.681 RESID 62 (N): CB 32.231 32.231 38.443 -6.212 RESID 62 (N): H 8.174 8.174 8.216 -0.043 RESID 63 (N): N 117.575 117.575 115.823 1.752 RESID 63 (N): HA 4.656 4.656 5.202 -0.546 RESID 63 (N): CA 50.500 50.500 53.337 -2.837 RESID 63 (N): CB 36.120 36.120 40.603 -4.484 RESID 63 (N): H 6.198 6.198 7.413 -1.215 RESID 64 (F): N 123.416 123.416 120.920 2.496 RESID 64 (F): HA 4.930 4.930 5.022 -0.092 RESID 64 (F): C 171.129 171.129 175.768 -4.639 RESID 64 (F): CA 53.136 53.136 57.170 -4.034 RESID 64 (F): CB 40.065 40.065 42.941 -2.876 RESID 64 (F): H 9.770 9.770 9.344 0.426 RESID 65 (L): N 121.524 121.524 121.039 0.485 RESID 65 (L): HA 4.135 4.135 4.696 -0.561 RESID 65 (L): CA 54.741 54.741 56.617 -1.876 RESID 65 (L): CB 39.887 39.887 42.224 -2.337 RESID 65 (L): H 9.741 9.741 9.013 0.728 RESID 66 (T): N 102.391 102.391 112.817 -10.426 RESID 66 (T): HA 4.498 4.498 4.174 0.324 RESID 66 (T): CA 55.536 55.536 63.719 -8.183 RESID 66 (T): CB 9.357 9.357 69.409 -60.052 RESID 66 (T): H 7.102 7.102 8.019 -0.917 RESID 67 (K): N 124.404 124.404 118.173 6.231 RESID 67 (K): HA 4.355 4.355 3.499 0.856 RESID 67 (K): CA 55.819 55.819 57.763 -1.944 RESID 67 (K): CB 29.013 29.013 32.111 -3.098 RESID 67 (K): H 8.097 8.097 7.903 0.194 RESID 68 (E): N 117.327 117.327 120.012 -2.685 RESID 68 (E): HA 3.618 3.618 3.892 -0.274 RESID 68 (E): CA 57.554 57.554 59.398 -1.844 RESID 68 (E): CB 25.710 25.710 29.208 -3.498 RESID 68 (E): H 8.549 8.549 8.562 -0.013 RESID 69 (D): N 119.744 119.744 119.115 0.629 RESID 69 (D): HA 4.144 4.144 4.121 0.023 RESID 69 (D): CA 54.546 54.546 56.322 -1.776 RESID 69 (D): CB 38.443 38.443 39.714 -1.271 RESID 69 (D): H 7.724 7.724 8.279 -0.555 RESID 70 (C): N 118.793 118.793 118.479 0.314 RESID 70 (C): HA 3.826 3.826 4.316 -0.490 RESID 70 (C): CA 55.949 55.949 60.157 -4.208 RESID 70 (C): CB 39.155 39.155 27.162 11.993 RESID 70 (C): H 6.678 6.678 7.333 -0.655 RESID 71 (C): N 120.522 120.522 118.126 2.396 RESID 71 (C): HA 3.808 3.808 4.268 -0.460 RESID 71 (C): CA 55.951 55.951 58.148 -2.197 RESID 71 (C): CB 39.102 39.102 26.062 13.040 RESID 71 (C): H 8.875 8.875 8.048 0.827 RESID 72 (R): N 120.053 120.053 122.573 -2.520 RESID 72 (R): HA 3.728 3.728 4.340 -0.612 RESID 72 (R): CA 56.512 56.512 57.131 -0.619 RESID 72 (R): CB 27.263 27.263 31.465 -4.202 RESID 72 (R): H 8.071 8.071 8.131 -0.060 RESID 73 (E): N 115.344 115.344 121.131 -5.787 RESID 73 (E): HA 4.031 4.031 4.145 -0.114 RESID 73 (E): CA 55.948 55.948 59.115 -3.167 RESID 73 (E): CB 28.275 28.275 29.923 -1.648 RESID 73 (E): H 7.316 7.316 8.490 -1.174 RESID 74 (C): N 111.421 111.421 115.466 -4.045 RESID 74 (C): HA 4.724 4.724 4.579 0.145 RESID 74 (C): CA 50.923 50.923 59.069 -8.146 RESID 74 (C): CB 39.997 39.997 25.768 14.229 RESID 74 (C): H 7.791 7.791 8.282 -0.491 RESID 75 (A): N 121.347 121.347 123.664 -2.317 RESID 75 (A): HA 4.172 4.172 3.804 0.368 RESID 75 (A): CA 50.210 50.210 54.655 -4.445 RESID 75 (A): CB 17.833 17.833 18.243 -0.410 RESID 75 (A): H 7.867 7.867 8.159 -0.292 RESID 76 (Q): N 119.667 119.667 117.358 2.309 RESID 76 (Q): HA 4.194 4.194 4.121 0.073 RESID 76 (Q): CA 52.706 52.706 56.702 -3.996 RESID 76 (Q): CB 25.658 25.658 28.517 -2.859 RESID 76 (Q): H 8.365 8.365 8.043 0.322 RESID 77 (G): N 108.916 108.916 108.463 0.453 RESID 77 (G): CA 42.555 42.555 46.077 -3.522 RESID 77 (G): H 8.144 8.144 8.297 -0.153 RESID 78 (S): N 115.911 115.911 115.512 0.399 RESID 78 (S): HA 4.324 4.324 4.622 -0.298 RESID 78 (S): CA 55.529 55.529 58.373 -2.844 RESID 78 (S): CB 61.064 61.064 64.598 -3.534 RESID 78 (S): H 7.891 7.891 7.849 0.042 N HA C CA CB H RESID 23 (K): -2.341 -0.194 ----- -2.593 -2.797 0.015 RESID 24 (C): -4.940 -0.068 ----- -6.230 10.405 -0.508 RESID 25 (Q): -5.867 -0.167 ----- -2.468 -1.411 -0.442 RESID 26 (L): -1.428 -0.367 ----- -1.245 -4.766 -1.310 RESID 28 (S): -1.190 -0.408 ----- -4.046 -4.502 -0.542 RESID 29 (D): -1.460 -0.031 ----- -3.892 -2.616 -0.925 RESID 30 (V): -0.599 -0.151 ----- -0.207 -4.474 -0.079 RESID 31 (G): -0.840 ----- ----- -2.547 ----- 1.205 RESID 32 (K): 0.812 -0.060 ----- -2.985 -3.469 0.434 RESID 33 (G): -0.862 ----- ----- -3.573 ----- 0.042 RESID 34 (K): -5.121 0.209 ----- -3.510 -2.275 -0.354 RESID 35 (A): -0.011 -0.785 ----- -1.278 -1.296 0.553 RESID 36 (S): -5.444 -0.269 ----- -5.715 -3.053 -0.312 RESID 37 (F): -6.554 -0.094 ----- -4.372 -6.660 -0.832 RESID 38 (T): 2.855 -0.904 ----- 1.337 -64.826 1.697 RESID 39 (R): 5.102 -0.451 ----- -3.897 -2.315 -0.449 RESID 40 (Y): -4.317 0.358 ----- -2.984 0.103 -0.267 RESID 41 (Y): 0.636 -0.164 ----- -3.702 -2.660 0.471 RESID 42 (Y): 0.510 -1.032 ----- -0.542 -5.993 1.202 RESID 43 (N): 3.681 -0.908 ----- -3.720 -6.155 -0.575 RESID 44 (E): -0.956 -0.422 ----- -1.612 -3.289 0.206 RESID 45 (E): -0.779 -0.198 ----- -2.413 -3.204 -0.580 RESID 46 (S): 0.752 -0.248 ----- -3.505 -3.723 -0.649 RESID 47 (G): 0.733 ----- ----- -3.115 ----- 0.345 RESID 48 (K): -1.763 -0.311 ----- -2.950 -3.564 -0.447 RESID 49 (C): -0.470 -0.183 ----- -1.517 13.914 -0.056 RESID 50 (E): 4.931 0.064 ----- -3.661 -3.380 0.161 RESID 51 (T): -2.998 -0.580 ----- -2.101 -63.623 -0.293 RESID 52 (F): -4.494 -0.169 ----- -3.068 -5.524 -0.150 RESID 53 (I): -1.797 -0.322 ----- -5.155 -5.367 0.682 RESID 54 (Y): 0.721 -0.334 ----- -5.170 -4.075 -0.152 RESID 55 (G): 3.871 ----- ----- -1.425 ----- 0.705 RESID 56 (G): 5.105 ----- ----- -1.861 ----- 1.025 RESID 57 (V): -1.963 0.086 ----- -4.312 -0.752 0.113 RESID 58 (G): 0.325 ----- ----- -2.518 ----- 0.393 RESID 59 (G): 6.243 ----- ----- -2.778 ----- 1.143 RESID 60 (N): 2.330 0.247 ----- -3.896 -1.900 0.824 RESID 61 (S): -6.037 0.141 ----- -3.264 -2.481 -0.794 RESID 62 (N): 7.766 -0.249 ----- -4.681 -6.212 -0.043 RESID 63 (N): 1.752 -0.546 ----- -2.837 -4.484 -1.215 RESID 64 (F): 2.496 -0.092 -4.639 -4.034 -2.876 0.426 RESID 65 (L): 0.485 -0.561 ----- -1.876 -2.337 0.728 RESID 66 (T): -10.426 0.324 ----- -8.183 -60.052 -0.917 RESID 67 (K): 6.231 0.856 ----- -1.944 -3.098 0.194 RESID 68 (E): -2.685 -0.274 ----- -1.844 -3.498 -0.013 RESID 69 (D): 0.629 0.023 ----- -1.776 -1.271 -0.555 RESID 70 (C): 0.314 -0.490 ----- -4.208 11.993 -0.655 RESID 71 (C): 2.396 -0.460 ----- -2.197 13.040 0.827 RESID 72 (R): -2.520 -0.612 ----- -0.619 -4.202 -0.060 RESID 73 (E): -5.787 -0.114 ----- -3.167 -1.648 -1.174 RESID 74 (C): -4.045 0.145 ----- -8.146 14.229 -0.491 RESID 75 (A): -2.317 0.368 ----- -4.445 -0.410 -0.292 RESID 76 (Q): 2.309 0.073 ----- -3.996 -2.859 0.322 RESID 77 (G): 0.453 ----- ----- -3.522 ----- -0.153 RESID 78 (S): 0.399 -0.298 ----- -2.844 -3.534 0.042 DATA CS_STAT_INFO N RMS: 3.606 ppm Count: 56 Average Difference: 0.438 +/- 3.612 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 64 Average Difference: 0.171 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 4.639 ppm Count: 1 Average Difference: 4.639 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.548 ppm Count: 56 Average Difference: 3.123 +/- 1.700 ppm DATA CS_STAT_INFO CB RMS: 16.588 ppm Count: 48 Average Difference: 5.341 +/- 15.870 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 56 Average Difference: 0.033 +/- 0.658 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 120.192 3.945 RESID 22 (K): HA 3.940 3.940 4.235 -0.295 RESID 22 (K): CA 55.888 55.888 57.386 -1.498 RESID 22 (K): CB 29.130 29.130 32.302 -3.172 RESID 22 (K): H 8.427 8.427 8.381 0.046 RESID 23 (K): N 117.027 117.027 118.694 -1.667 RESID 23 (K): HA 3.901 3.901 4.252 -0.351 RESID 23 (K): CA 55.805 55.805 57.067 -1.262 RESID 23 (K): CB 29.212 29.212 30.693 -1.481 RESID 23 (K): H 8.330 8.330 8.500 -0.170 RESID 24 (C): N 113.784 113.784 117.090 -3.306 RESID 24 (C): HA 4.373 4.373 4.921 -0.548 RESID 24 (C): CA 53.140 53.140 58.164 -5.024 RESID 24 (C): CB 37.298 37.298 29.353 7.945 RESID 24 (C): H 7.202 7.202 8.215 -1.013 RESID 25 (Q): N 113.006 113.006 118.108 -5.102 RESID 25 (Q): HA 4.425 4.425 4.758 -0.333 RESID 25 (Q): CA 52.378 52.378 54.849 -2.471 RESID 25 (Q): CB 27.346 27.346 29.184 -1.838 RESID 25 (Q): H 7.530 7.530 7.678 -0.148 RESID 26 (L): N 120.822 120.822 124.531 -3.709 RESID 26 (L): HA 4.418 4.418 4.944 -0.526 RESID 26 (L): CA 50.351 50.351 51.649 -1.298 RESID 26 (L): CB 38.607 38.607 43.402 -4.795 RESID 26 (L): H 7.077 7.077 7.779 -0.702 RESID 28 (S): N 113.519 113.519 112.865 0.654 RESID 28 (S): HA 3.432 3.432 3.480 -0.048 RESID 28 (S): CA 55.055 55.055 57.645 -2.590 RESID 28 (S): CB 58.928 58.928 64.190 -5.262 RESID 28 (S): H 7.568 7.568 8.031 -0.463 RESID 29 (D): N 120.321 120.321 120.168 0.153 RESID 29 (D): HA 4.768 4.768 4.636 0.132 RESID 29 (D): CA 49.670 49.670 54.079 -4.409 RESID 29 (D): CB 40.770 40.770 43.681 -2.911 RESID 29 (D): H 7.094 7.094 7.812 -0.718 RESID 30 (V): N 123.324 123.324 123.959 -0.635 RESID 30 (V): HA 4.396 4.396 5.005 -0.609 RESID 30 (V): CA 61.053 61.053 61.473 -0.420 RESID 30 (V): CB 29.280 29.280 34.181 -4.901 RESID 30 (V): H 8.334 8.334 8.392 -0.058 RESID 31 (G): N 107.906 107.906 108.502 -0.596 RESID 31 (G): CA 42.595 42.595 45.323 -2.728 RESID 31 (G): H 8.630 8.630 7.538 1.092 RESID 32 (K): N 121.083 121.083 120.531 0.552 RESID 32 (K): HA 4.486 4.486 4.540 -0.054 RESID 32 (K): CA 51.744 51.744 55.044 -3.300 RESID 32 (K): CB 31.728 31.728 35.039 -3.311 RESID 32 (K): H 8.681 8.681 8.419 0.262 RESID 33 (G): N 106.479 106.479 107.589 -1.110 RESID 33 (G): CA 40.993 40.993 44.825 -3.832 RESID 33 (G): H 8.197 8.197 8.149 0.048 RESID 34 (K): N 115.872 115.872 118.412 -2.540 RESID 34 (K): HA 4.435 4.435 4.365 0.070 RESID 34 (K): CA 52.244 52.244 56.200 -3.957 RESID 34 (K): CB 29.671 29.671 33.099 -3.428 RESID 34 (K): H 8.133 8.133 8.160 -0.027 RESID 35 (A): N 123.180 123.180 123.228 -0.048 RESID 35 (A): HA 3.835 3.835 4.727 -0.892 RESID 35 (A): CA 49.386 49.386 51.158 -1.772 RESID 35 (A): CB 16.399 16.399 20.678 -4.279 RESID 35 (A): H 7.783 7.783 7.684 0.099 RESID 36 (S): N 112.188 112.188 116.027 -3.839 RESID 36 (S): HA 3.957 3.957 4.741 -0.784 RESID 36 (S): CA 53.537 53.537 57.916 -4.379 RESID 36 (S): CB 59.837 59.837 63.884 -4.047 RESID 36 (S): H 7.715 7.715 8.522 -0.807 RESID 37 (F): N 121.398 121.398 124.012 -2.614 RESID 37 (F): HA 4.791 4.791 4.813 -0.022 RESID 37 (F): CA 52.740 52.740 57.211 -4.471 RESID 37 (F): CB 36.843 36.843 43.465 -6.622 RESID 37 (F): H 8.173 8.173 8.768 -0.595 RESID 38 (T): N 120.956 120.956 117.214 3.742 RESID 38 (T): HA 4.304 4.304 5.069 -0.765 RESID 38 (T): CA 61.451 61.451 60.452 0.999 RESID 38 (T): CB 4.676 4.676 69.637 -64.961 RESID 38 (T): H 9.024 9.024 7.949 1.075 RESID 39 (R): N 130.390 130.390 124.103 6.287 RESID 39 (R): HA 4.558 4.558 5.258 -0.700 RESID 39 (R): CA 48.684 48.684 52.804 -4.120 RESID 39 (R): CB 31.460 31.460 33.965 -2.505 RESID 39 (R): H 8.537 8.537 8.212 0.325 RESID 40 (Y): N 115.573 115.573 116.718 -1.145 RESID 40 (Y): HA 5.570 5.570 5.850 -0.280 RESID 40 (Y): CA 54.190 54.190 56.422 -2.232 RESID 40 (Y): CB 39.023 39.023 42.590 -3.567 RESID 40 (Y): H 8.835 8.835 9.153 -0.318 RESID 41 (Y): N 121.351 121.351 115.218 6.133 RESID 41 (Y): HA 5.035 5.035 5.268 -0.233 RESID 41 (Y): CA 51.929 51.929 56.096 -4.167 RESID 41 (Y): CB 38.745 38.745 40.261 -1.516 RESID 41 (Y): H 9.739 9.739 9.445 0.294 RESID 42 (Y): N 124.575 124.575 123.470 1.105 RESID 42 (Y): HA 4.213 4.213 5.178 -0.965 RESID 42 (Y): CA 55.942 55.942 56.881 -0.939 RESID 42 (Y): CB 36.688 36.688 41.818 -5.130 RESID 42 (Y): H 10.197 10.197 9.779 0.418 RESID 43 (N): N 126.065 126.065 120.038 6.027 RESID 43 (N): HA 4.400 4.400 5.114 -0.714 RESID 43 (N): CA 47.920 47.920 51.614 -3.694 RESID 43 (N): CB 35.394 35.394 41.473 -6.079 RESID 43 (N): H 7.641 7.641 8.257 -0.616 RESID 44 (E): N 124.387 124.387 123.194 1.193 RESID 44 (E): HA 3.683 3.683 4.108 -0.425 RESID 44 (E): CA 55.858 55.858 57.148 -1.290 RESID 44 (E): CB 26.774 26.774 30.341 -3.567 RESID 44 (E): H 8.585 8.585 8.741 -0.156 RESID 45 (E): N 117.250 117.250 117.890 -0.640 RESID 45 (E): HA 3.924 3.924 4.091 -0.167 RESID 45 (E): CA 56.178 56.178 57.779 -1.601 RESID 45 (E): CB 26.521 26.521 29.061 -2.540 RESID 45 (E): H 7.850 7.850 8.920 -1.070 RESID 46 (S): N 111.371 111.371 111.038 0.333 RESID 46 (S): HA 4.326 4.326 4.435 -0.109 RESID 46 (S): CA 54.627 54.627 59.295 -4.668 RESID 46 (S): CB 62.220 62.220 64.029 -1.809 RESID 46 (S): H 7.144 7.144 7.843 -0.700 RESID 47 (G): N 112.897 112.897 111.622 1.275 RESID 47 (G): CA 43.013 43.013 45.606 -2.593 RESID 47 (G): H 8.324 8.324 7.527 0.797 RESID 48 (K): N 116.209 116.209 118.255 -2.046 RESID 48 (K): HA 4.563 4.563 4.811 -0.248 RESID 48 (K): CA 50.794 50.794 53.653 -2.859 RESID 48 (K): CB 32.796 32.796 36.461 -3.665 RESID 48 (K): H 7.152 7.152 7.691 -0.539 RESID 49 (C): N 119.291 119.291 119.242 0.049 RESID 49 (C): HA 5.230 5.230 5.381 -0.151 RESID 49 (C): CA 55.771 55.771 57.034 -1.263 RESID 49 (C): CB 44.705 44.705 30.370 14.335 RESID 49 (C): H 8.517 8.517 8.561 -0.044 RESID 50 (E): N 126.203 126.203 122.927 3.276 RESID 50 (E): HA 4.699 4.699 4.935 -0.236 RESID 50 (E): CA 51.712 51.712 54.708 -2.996 RESID 50 (E): CB 30.507 30.507 33.953 -3.446 RESID 50 (E): H 8.965 8.965 9.043 -0.078 RESID 51 (T): N 108.918 108.918 111.725 -2.807 RESID 51 (T): HA 5.064 5.064 5.717 -0.653 RESID 51 (T): CA 57.801 57.801 60.225 -2.424 RESID 51 (T): CB 7.717 7.717 71.552 -63.835 RESID 51 (T): H 8.070 8.070 8.377 -0.307 RESID 52 (F): N 119.261 119.261 117.958 1.303 RESID 52 (F): HA 4.746 4.746 5.021 -0.275 RESID 52 (F): CA 52.941 52.941 55.796 -2.855 RESID 52 (F): CB 38.104 38.104 39.895 -1.791 RESID 52 (F): H 9.144 9.144 8.674 0.470 RESID 53 (I): N 119.982 119.982 118.530 1.452 RESID 53 (I): HA 4.428 4.428 4.730 -0.302 RESID 53 (I): CA 55.916 55.916 60.688 -4.772 RESID 53 (I): CB 33.583 33.583 39.554 -5.971 RESID 53 (I): H 8.067 8.067 8.416 -0.349 RESID 54 (Y): N 127.803 127.803 124.846 2.957 RESID 54 (Y): HA 4.940 4.940 4.944 -0.004 RESID 54 (Y): CA 51.542 51.542 56.929 -5.387 RESID 54 (Y): CB 39.425 39.425 42.666 -3.241 RESID 54 (Y): H 9.047 9.047 9.211 -0.164 RESID 55 (G): N 113.856 113.856 113.475 0.381 RESID 55 (G): CA 43.424 43.424 44.545 -1.121 RESID 55 (G): H 8.849 8.849 7.795 1.054 RESID 56 (G): N 111.910 111.910 107.425 4.485 RESID 56 (G): CA 42.714 42.714 44.544 -1.831 RESID 56 (G): H 8.904 8.904 8.095 0.809 RESID 57 (V): N 119.311 119.311 122.175 -2.864 RESID 57 (V): HA 4.290 4.290 3.987 0.303 RESID 57 (V): CA 58.086 58.086 62.820 -4.734 RESID 57 (V): CB 32.263 32.263 32.663 -0.400 RESID 57 (V): H 7.603 7.603 7.089 0.514 RESID 58 (G): N 111.807 111.807 112.575 -0.768 RESID 58 (G): CA 42.686 42.686 44.827 -2.141 RESID 58 (G): H 8.897 8.897 8.224 0.673 RESID 59 (G): N 114.314 114.314 110.662 3.652 RESID 59 (G): CA 40.873 40.873 43.902 -3.029 RESID 59 (G): H 9.338 9.338 8.608 0.730 RESID 60 (N): N 120.029 120.029 117.665 2.364 RESID 60 (N): HA 4.853 4.853 4.490 0.363 RESID 60 (N): CA 48.714 48.714 53.868 -5.154 RESID 60 (N): CB 37.573 37.573 39.172 -1.599 RESID 60 (N): H 9.177 9.177 8.577 0.600 RESID 61 (S): N 108.169 108.169 113.220 -5.051 RESID 61 (S): HA 4.144 4.144 4.282 -0.138 RESID 61 (S): CA 56.686 56.686 59.551 -2.865 RESID 61 (S): CB 60.555 60.555 62.676 -2.121 RESID 61 (S): H 7.739 7.739 8.633 -0.894 RESID 62 (N): N 124.858 124.858 116.422 8.436 RESID 62 (N): HA 4.670 4.670 4.215 0.455 RESID 62 (N): CA 48.046 48.046 52.355 -4.309 RESID 62 (N): CB 32.231 32.231 39.596 -7.365 RESID 62 (N): H 8.174 8.174 7.313 0.861 RESID 63 (N): N 117.575 117.575 120.160 -2.585 RESID 63 (N): HA 4.656 4.656 4.652 0.004 RESID 63 (N): CA 50.500 50.500 53.272 -2.772 RESID 63 (N): CB 36.120 36.120 36.664 -0.544 RESID 63 (N): H 6.198 6.198 7.736 -1.538 RESID 64 (F): N 123.416 123.416 121.126 2.290 RESID 64 (F): HA 4.930 4.930 4.892 0.038 RESID 64 (F): C 171.129 171.129 175.402 -4.273 RESID 64 (F): CA 53.136 53.136 56.617 -3.481 RESID 64 (F): CB 40.065 40.065 42.304 -2.239 RESID 64 (F): H 9.770 9.770 7.991 1.779 RESID 65 (L): N 121.524 121.524 117.491 4.033 RESID 65 (L): HA 4.135 4.135 5.168 -1.033 RESID 65 (L): CA 54.741 54.741 55.089 -0.348 RESID 65 (L): CB 39.887 39.887 41.227 -1.339 RESID 65 (L): H 9.741 9.741 8.686 1.055 RESID 66 (T): N 102.391 102.391 110.485 -8.094 RESID 66 (T): HA 4.498 4.498 4.345 0.153 RESID 66 (T): CA 55.536 55.536 63.314 -7.778 RESID 66 (T): CB 9.357 9.357 69.718 -60.361 RESID 66 (T): H 7.102 7.102 7.772 -0.670 RESID 67 (K): N 124.404 124.404 117.201 7.203 RESID 67 (K): HA 4.355 4.355 3.543 0.812 RESID 67 (K): CA 55.819 55.819 57.521 -1.702 RESID 67 (K): CB 29.013 29.013 32.530 -3.517 RESID 67 (K): H 8.097 8.097 8.077 0.020 RESID 68 (E): N 117.327 117.327 120.320 -2.993 RESID 68 (E): HA 3.618 3.618 3.952 -0.334 RESID 68 (E): CA 57.554 57.554 59.473 -1.919 RESID 68 (E): CB 25.710 25.710 29.288 -3.578 RESID 68 (E): H 8.549 8.549 8.584 -0.035 RESID 69 (D): N 119.744 119.744 120.043 -0.299 RESID 69 (D): HA 4.144 4.144 3.995 0.149 RESID 69 (D): CA 54.546 54.546 56.514 -1.968 RESID 69 (D): CB 38.443 38.443 39.724 -1.281 RESID 69 (D): H 7.724 7.724 7.998 -0.274 RESID 70 (C): N 118.793 118.793 117.558 1.235 RESID 70 (C): HA 3.826 3.826 4.657 -0.831 RESID 70 (C): CA 55.949 55.949 60.428 -4.479 RESID 70 (C): CB 39.155 39.155 27.050 12.105 RESID 70 (C): H 6.678 6.678 7.460 -0.782 RESID 71 (C): N 120.522 120.522 118.708 1.814 RESID 71 (C): HA 3.808 3.808 4.401 -0.593 RESID 71 (C): CA 55.951 55.951 58.239 -2.288 RESID 71 (C): CB 39.102 39.102 26.317 12.786 RESID 71 (C): H 8.875 8.875 7.849 1.026 RESID 72 (R): N 120.053 120.053 120.550 -0.497 RESID 72 (R): HA 3.728 3.728 4.455 -0.727 RESID 72 (R): CA 56.512 56.512 56.589 -0.077 RESID 72 (R): CB 27.263 27.263 31.282 -4.019 RESID 72 (R): H 8.071 8.071 8.036 0.035 RESID 73 (E): N 115.344 115.344 119.945 -4.601 RESID 73 (E): HA 4.031 4.031 4.155 -0.124 RESID 73 (E): CA 55.948 55.948 59.134 -3.186 RESID 73 (E): CB 28.275 28.275 29.915 -1.640 RESID 73 (E): H 7.316 7.316 8.599 -1.283 RESID 74 (C): N 111.421 111.421 117.862 -6.441 RESID 74 (C): HA 4.724 4.724 4.590 0.134 RESID 74 (C): CA 50.923 50.923 59.303 -8.380 RESID 74 (C): CB 39.997 39.997 26.174 13.823 RESID 74 (C): H 7.791 7.791 8.246 -0.455 RESID 75 (A): N 121.347 121.347 120.742 0.605 RESID 75 (A): HA 4.172 4.172 4.017 0.155 RESID 75 (A): CA 50.210 50.210 53.696 -3.486 RESID 75 (A): CB 17.833 17.833 18.257 -0.424 RESID 75 (A): H 7.867 7.867 8.251 -0.384 RESID 76 (Q): N 119.667 119.667 117.275 2.392 RESID 76 (Q): HA 4.194 4.194 4.255 -0.061 RESID 76 (Q): CA 52.706 52.706 57.085 -4.379 RESID 76 (Q): CB 25.658 25.658 28.835 -3.178 RESID 76 (Q): H 8.365 8.365 8.091 0.274 RESID 77 (G): N 108.916 108.916 108.832 0.084 RESID 77 (G): CA 42.555 42.555 45.474 -2.918 RESID 77 (G): H 8.144 8.144 8.095 0.049 RESID 78 (S): N 115.911 115.911 117.431 -1.520 RESID 78 (S): HA 4.324 4.324 4.412 -0.088 RESID 78 (S): CA 55.529 55.529 59.231 -3.702 RESID 78 (S): CB 61.064 61.064 63.479 -2.415 RESID 78 (S): H 7.891 7.891 8.528 -0.637 N HA C CA CB H RESID 23 (K): -1.667 -0.351 ----- -1.262 -1.481 -0.170 RESID 24 (C): -3.306 -0.548 ----- -5.024 7.945 -1.013 RESID 25 (Q): -5.102 -0.333 ----- -2.471 -1.838 -0.148 RESID 26 (L): -3.709 -0.526 ----- -1.298 -4.795 -0.702 RESID 28 (S): 0.654 -0.048 ----- -2.590 -5.262 -0.463 RESID 29 (D): 0.153 0.132 ----- -4.409 -2.911 -0.718 RESID 30 (V): -0.635 -0.609 ----- -0.420 -4.901 -0.058 RESID 31 (G): -0.596 ----- ----- -2.728 ----- 1.092 RESID 32 (K): 0.552 -0.054 ----- -3.300 -3.311 0.262 RESID 33 (G): -1.110 ----- ----- -3.832 ----- 0.048 RESID 34 (K): -2.540 0.070 ----- -3.957 -3.428 -0.027 RESID 35 (A): -0.048 -0.892 ----- -1.772 -4.279 0.099 RESID 36 (S): -3.839 -0.784 ----- -4.379 -4.047 -0.807 RESID 37 (F): -2.614 -0.022 ----- -4.471 -6.622 -0.595 RESID 38 (T): 3.742 -0.765 ----- 0.999 -64.961 1.075 RESID 39 (R): 6.287 -0.700 ----- -4.120 -2.505 0.325 RESID 40 (Y): -1.145 -0.280 ----- -2.232 -3.567 -0.318 RESID 41 (Y): 6.133 -0.233 ----- -4.167 -1.516 0.294 RESID 42 (Y): 1.105 -0.965 ----- -0.939 -5.130 0.418 RESID 43 (N): 6.027 -0.714 ----- -3.694 -6.079 -0.616 RESID 44 (E): 1.193 -0.425 ----- -1.290 -3.567 -0.156 RESID 45 (E): -0.640 -0.167 ----- -1.601 -2.540 -1.070 RESID 46 (S): 0.333 -0.109 ----- -4.668 -1.809 -0.700 RESID 47 (G): 1.275 ----- ----- -2.593 ----- 0.797 RESID 48 (K): -2.046 -0.248 ----- -2.859 -3.665 -0.539 RESID 49 (C): 0.049 -0.151 ----- -1.263 14.335 -0.044 RESID 50 (E): 3.276 -0.236 ----- -2.996 -3.446 -0.078 RESID 51 (T): -2.807 -0.653 ----- -2.424 -63.835 -0.307 RESID 52 (F): 1.303 -0.275 ----- -2.855 -1.791 0.470 RESID 53 (I): 1.452 -0.302 ----- -4.772 -5.971 -0.349 RESID 54 (Y): 2.957 -0.004 ----- -5.387 -3.241 -0.164 RESID 55 (G): 0.381 ----- ----- -1.121 ----- 1.054 RESID 56 (G): 4.485 ----- ----- -1.831 ----- 0.809 RESID 57 (V): -2.864 0.303 ----- -4.734 -0.400 0.514 RESID 58 (G): -0.768 ----- ----- -2.141 ----- 0.673 RESID 59 (G): 3.652 ----- ----- -3.029 ----- 0.730 RESID 60 (N): 2.364 0.363 ----- -5.154 -1.599 0.600 RESID 61 (S): -5.051 -0.138 ----- -2.865 -2.121 -0.894 RESID 62 (N): 8.436 0.455 ----- -4.309 -7.365 0.861 RESID 63 (N): -2.585 0.004 ----- -2.772 -0.544 -1.538 RESID 64 (F): 2.290 0.038 -4.273 -3.481 -2.239 1.779 RESID 65 (L): 4.033 -1.033 ----- -0.348 -1.339 1.055 RESID 66 (T): -8.094 0.153 ----- -7.778 -60.361 -0.670 RESID 67 (K): 7.203 0.812 ----- -1.702 -3.517 0.020 RESID 68 (E): -2.993 -0.334 ----- -1.919 -3.578 -0.035 RESID 69 (D): -0.299 0.149 ----- -1.968 -1.281 -0.274 RESID 70 (C): 1.235 -0.831 ----- -4.479 12.105 -0.782 RESID 71 (C): 1.814 -0.593 ----- -2.288 12.786 1.026 RESID 72 (R): -0.497 -0.727 ----- -0.077 -4.019 0.035 RESID 73 (E): -4.601 -0.124 ----- -3.186 -1.640 -1.283 RESID 74 (C): -6.441 0.134 ----- -8.380 13.823 -0.455 RESID 75 (A): 0.605 0.155 ----- -3.486 -0.424 -0.384 RESID 76 (Q): 2.392 -0.061 ----- -4.379 -3.178 0.274 RESID 77 (G): 0.084 ----- ----- -2.918 ----- 0.049 RESID 78 (S): -1.520 -0.088 ----- -3.702 -2.415 -0.637 DATA CS_STAT_INFO N RMS: 3.392 ppm Count: 56 Average Difference: -0.212 +/- 3.416 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 64 Average Difference: 0.239 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 4.273 ppm Count: 1 Average Difference: 4.273 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.460 ppm Count: 56 Average Difference: 3.006 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 16.596 ppm Count: 48 Average Difference: 5.306 +/- 15.891 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 56 Average Difference: 0.028 +/- 0.685 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.365 1.772 RESID 22 (K): HA 3.940 3.940 4.078 -0.138 RESID 22 (K): CA 55.888 55.888 58.286 -2.398 RESID 22 (K): CB 29.130 29.130 32.327 -3.197 RESID 22 (K): H 8.427 8.427 8.688 -0.261 RESID 23 (K): N 117.027 117.027 118.829 -1.802 RESID 23 (K): HA 3.901 3.901 4.031 -0.130 RESID 23 (K): CA 55.805 55.805 58.381 -2.576 RESID 23 (K): CB 29.212 29.212 32.108 -2.896 RESID 23 (K): H 8.330 8.330 8.414 -0.084 RESID 24 (C): N 113.784 113.784 118.829 -5.045 RESID 24 (C): HA 4.373 4.373 4.356 0.017 RESID 24 (C): CA 53.140 53.140 60.087 -6.947 RESID 24 (C): CB 37.298 37.298 27.171 10.127 RESID 24 (C): H 7.202 7.202 7.702 -0.500 RESID 25 (Q): N 113.006 113.006 119.721 -6.715 RESID 25 (Q): HA 4.425 4.425 4.602 -0.177 RESID 25 (Q): CA 52.378 52.378 54.651 -2.273 RESID 25 (Q): CB 27.346 27.346 28.337 -0.991 RESID 25 (Q): H 7.530 7.530 7.978 -0.448 RESID 26 (L): N 120.822 120.822 122.180 -1.358 RESID 26 (L): HA 4.418 4.418 4.759 -0.341 RESID 26 (L): CA 50.351 50.351 51.359 -1.008 RESID 26 (L): CB 38.607 38.607 43.081 -4.473 RESID 26 (L): H 7.077 7.077 7.689 -0.612 RESID 28 (S): N 113.519 113.519 113.322 0.197 RESID 28 (S): HA 3.432 3.432 3.906 -0.474 RESID 28 (S): CA 55.055 55.055 57.860 -2.805 RESID 28 (S): CB 58.928 58.928 62.988 -4.060 RESID 28 (S): H 7.568 7.568 8.098 -0.530 RESID 29 (D): N 120.321 120.321 120.846 -0.525 RESID 29 (D): HA 4.768 4.768 4.843 -0.075 RESID 29 (D): CA 49.670 49.670 54.286 -4.616 RESID 29 (D): CB 40.770 40.770 43.849 -3.079 RESID 29 (D): H 7.094 7.094 7.957 -0.863 RESID 30 (V): N 123.324 123.324 124.787 -1.463 RESID 30 (V): HA 4.396 4.396 5.131 -0.735 RESID 30 (V): CA 61.053 61.053 61.275 -0.222 RESID 30 (V): CB 29.280 29.280 34.323 -5.043 RESID 30 (V): H 8.334 8.334 8.636 -0.302 RESID 31 (G): N 107.906 107.906 108.897 -0.991 RESID 31 (G): CA 42.595 42.595 45.428 -2.833 RESID 31 (G): H 8.630 8.630 7.625 1.005 RESID 32 (K): N 121.083 121.083 119.359 1.724 RESID 32 (K): HA 4.486 4.486 4.741 -0.255 RESID 32 (K): CA 51.744 51.744 55.170 -3.426 RESID 32 (K): CB 31.728 31.728 35.897 -4.169 RESID 32 (K): H 8.681 8.681 8.721 -0.040 RESID 33 (G): N 106.479 106.479 107.689 -1.210 RESID 33 (G): CA 40.993 40.993 44.600 -3.607 RESID 33 (G): H 8.197 8.197 8.160 0.037 RESID 34 (K): N 115.872 115.872 118.953 -3.081 RESID 34 (K): HA 4.435 4.435 4.276 0.159 RESID 34 (K): CA 52.244 52.244 56.400 -4.156 RESID 34 (K): CB 29.671 29.671 32.946 -3.275 RESID 34 (K): H 8.133 8.133 8.333 -0.200 RESID 35 (A): N 123.180 123.180 123.114 0.066 RESID 35 (A): HA 3.835 3.835 4.726 -0.891 RESID 35 (A): CA 49.386 49.386 50.853 -1.467 RESID 35 (A): CB 16.399 16.399 17.884 -1.485 RESID 35 (A): H 7.783 7.783 7.776 0.007 RESID 36 (S): N 112.188 112.188 116.693 -4.505 RESID 36 (S): HA 3.957 3.957 4.416 -0.459 RESID 36 (S): CA 53.537 53.537 59.269 -5.732 RESID 36 (S): CB 59.837 59.837 62.664 -2.827 RESID 36 (S): H 7.715 7.715 8.035 -0.320 RESID 37 (F): N 121.398 121.398 126.909 -5.511 RESID 37 (F): HA 4.791 4.791 4.895 -0.104 RESID 37 (F): CA 52.740 52.740 57.425 -4.685 RESID 37 (F): CB 36.843 36.843 43.979 -7.136 RESID 37 (F): H 8.173 8.173 8.976 -0.803 RESID 38 (T): N 120.956 120.956 117.578 3.378 RESID 38 (T): HA 4.304 4.304 5.422 -1.118 RESID 38 (T): CA 61.451 61.451 60.868 0.583 RESID 38 (T): CB 4.676 4.676 69.623 -64.947 RESID 38 (T): H 9.024 9.024 8.450 0.574 RESID 39 (R): N 130.390 130.390 124.233 6.157 RESID 39 (R): HA 4.558 4.558 5.243 -0.685 RESID 39 (R): CA 48.684 48.684 52.814 -4.130 RESID 39 (R): CB 31.460 31.460 34.071 -2.611 RESID 39 (R): H 8.537 8.537 9.013 -0.476 RESID 40 (Y): N 115.573 115.573 119.844 -4.271 RESID 40 (Y): HA 5.570 5.570 5.389 0.181 RESID 40 (Y): CA 54.190 54.190 58.486 -4.296 RESID 40 (Y): CB 39.023 39.023 40.624 -1.601 RESID 40 (Y): H 8.835 8.835 9.060 -0.225 RESID 41 (Y): N 121.351 121.351 120.321 1.030 RESID 41 (Y): HA 5.035 5.035 5.274 -0.239 RESID 41 (Y): CA 51.929 51.929 56.671 -4.742 RESID 41 (Y): CB 38.745 38.745 41.429 -2.684 RESID 41 (Y): H 9.739 9.739 9.569 0.170 RESID 42 (Y): N 124.575 124.575 128.087 -3.512 RESID 42 (Y): HA 4.213 4.213 5.535 -1.322 RESID 42 (Y): CA 55.942 55.942 56.428 -0.486 RESID 42 (Y): CB 36.688 36.688 41.966 -5.278 RESID 42 (Y): H 10.197 10.197 8.528 1.669 RESID 43 (N): N 126.065 126.065 122.772 3.293 RESID 43 (N): HA 4.400 4.400 5.248 -0.848 RESID 43 (N): CA 47.920 47.920 51.447 -3.527 RESID 43 (N): CB 35.394 35.394 41.918 -6.524 RESID 43 (N): H 7.641 7.641 8.275 -0.634 RESID 44 (E): N 124.387 124.387 123.662 0.725 RESID 44 (E): HA 3.683 3.683 4.374 -0.691 RESID 44 (E): CA 55.858 55.858 55.557 0.301 RESID 44 (E): CB 26.774 26.774 30.488 -3.714 RESID 44 (E): H 8.585 8.585 8.485 0.100 RESID 45 (E): N 117.250 117.250 118.634 -1.384 RESID 45 (E): HA 3.924 3.924 4.077 -0.153 RESID 45 (E): CA 56.178 56.178 57.233 -1.055 RESID 45 (E): CB 26.521 26.521 29.513 -2.992 RESID 45 (E): H 7.850 7.850 8.829 -0.979 RESID 46 (S): N 111.371 111.371 111.975 -0.604 RESID 46 (S): HA 4.326 4.326 4.485 -0.159 RESID 46 (S): CA 54.627 54.627 59.468 -4.841 RESID 46 (S): CB 62.220 62.220 64.703 -2.482 RESID 46 (S): H 7.144 7.144 8.573 -1.429 RESID 47 (G): N 112.897 112.897 111.196 1.701 RESID 47 (G): CA 43.013 43.013 45.655 -2.642 RESID 47 (G): H 8.324 8.324 7.710 0.614 RESID 48 (K): N 116.209 116.209 119.253 -3.044 RESID 48 (K): HA 4.563 4.563 4.801 -0.238 RESID 48 (K): CA 50.794 50.794 54.007 -3.213 RESID 48 (K): CB 32.796 32.796 36.471 -3.675 RESID 48 (K): H 7.152 7.152 7.814 -0.662 RESID 49 (C): N 119.291 119.291 119.608 -0.317 RESID 49 (C): HA 5.230 5.230 5.683 -0.453 RESID 49 (C): CA 55.771 55.771 57.847 -2.076 RESID 49 (C): CB 44.705 44.705 30.559 14.146 RESID 49 (C): H 8.517 8.517 8.634 -0.117 RESID 50 (E): N 126.203 126.203 122.279 3.924 RESID 50 (E): HA 4.699 4.699 4.955 -0.256 RESID 50 (E): CA 51.712 51.712 55.277 -3.565 RESID 50 (E): CB 30.507 30.507 34.226 -3.719 RESID 50 (E): H 8.965 8.965 9.352 -0.387 RESID 51 (T): N 108.918 108.918 111.897 -2.979 RESID 51 (T): HA 5.064 5.064 5.408 -0.344 RESID 51 (T): CA 57.801 57.801 60.166 -2.365 RESID 51 (T): CB 7.717 7.717 70.766 -63.049 RESID 51 (T): H 8.070 8.070 8.414 -0.344 RESID 52 (F): N 119.261 119.261 124.995 -5.734 RESID 52 (F): HA 4.746 4.746 4.838 -0.092 RESID 52 (F): CA 52.941 52.941 56.466 -3.525 RESID 52 (F): CB 38.104 38.104 43.545 -5.441 RESID 52 (F): H 9.144 9.144 9.340 -0.196 RESID 53 (I): N 119.982 119.982 120.995 -1.013 RESID 53 (I): HA 4.428 4.428 4.548 -0.120 RESID 53 (I): CA 55.916 55.916 60.602 -4.686 RESID 53 (I): CB 33.583 33.583 38.240 -4.657 RESID 53 (I): H 8.067 8.067 7.564 0.503 RESID 54 (Y): N 127.803 127.803 127.443 0.360 RESID 54 (Y): HA 4.940 4.940 5.075 -0.135 RESID 54 (Y): CA 51.542 51.542 56.400 -4.858 RESID 54 (Y): CB 39.425 39.425 43.102 -3.677 RESID 54 (Y): H 9.047 9.047 9.309 -0.262 RESID 55 (G): N 113.856 113.856 110.494 3.362 RESID 55 (G): CA 43.424 43.424 44.362 -0.938 RESID 55 (G): H 8.849 8.849 7.332 1.517 RESID 56 (G): N 111.910 111.910 106.411 5.499 RESID 56 (G): CA 42.714 42.714 44.370 -1.655 RESID 56 (G): H 8.904 8.904 7.994 0.910 RESID 57 (V): N 119.311 119.311 121.891 -2.580 RESID 57 (V): HA 4.290 4.290 4.090 0.200 RESID 57 (V): CA 58.086 58.086 62.618 -4.532 RESID 57 (V): CB 32.263 32.263 32.641 -0.378 RESID 57 (V): H 7.603 7.603 7.359 0.244 RESID 58 (G): N 111.807 111.807 113.884 -2.077 RESID 58 (G): CA 42.686 42.686 45.295 -2.609 RESID 58 (G): H 8.897 8.897 8.653 0.244 RESID 59 (G): N 114.314 114.314 110.279 4.035 RESID 59 (G): CA 40.873 40.873 43.926 -3.053 RESID 59 (G): H 9.338 9.338 8.410 0.928 RESID 60 (N): N 120.029 120.029 117.208 2.821 RESID 60 (N): HA 4.853 4.853 4.593 0.260 RESID 60 (N): CA 48.714 48.714 52.575 -3.861 RESID 60 (N): CB 37.573 37.573 39.369 -1.796 RESID 60 (N): H 9.177 9.177 8.632 0.545 RESID 61 (S): N 108.169 108.169 113.929 -5.760 RESID 61 (S): HA 4.144 4.144 4.155 -0.011 RESID 61 (S): CA 56.686 56.686 59.836 -3.150 RESID 61 (S): CB 60.555 60.555 62.507 -1.952 RESID 61 (S): H 7.739 7.739 8.658 -0.919 RESID 62 (N): N 124.858 124.858 117.855 7.003 RESID 62 (N): HA 4.670 4.670 4.221 0.449 RESID 62 (N): CA 48.046 48.046 54.226 -6.180 RESID 62 (N): CB 32.231 32.231 38.860 -6.629 RESID 62 (N): H 8.174 8.174 8.008 0.166 RESID 63 (N): N 117.575 117.575 117.411 0.164 RESID 63 (N): HA 4.656 4.656 4.192 0.464 RESID 63 (N): CA 50.500 50.500 52.329 -1.829 RESID 63 (N): CB 36.120 36.120 38.671 -2.551 RESID 63 (N): H 6.198 6.198 7.379 -1.181 RESID 64 (F): N 123.416 123.416 120.997 2.419 RESID 64 (F): HA 4.930 4.930 4.846 0.084 RESID 64 (F): C 171.129 171.129 175.234 -4.105 RESID 64 (F): CA 53.136 53.136 57.076 -3.940 RESID 64 (F): CB 40.065 40.065 41.814 -1.749 RESID 64 (F): H 9.770 9.770 8.729 1.041 RESID 65 (L): N 121.524 121.524 122.735 -1.211 RESID 65 (L): HA 4.135 4.135 4.564 -0.429 RESID 65 (L): CA 54.741 54.741 56.006 -1.265 RESID 65 (L): CB 39.887 39.887 41.342 -1.455 RESID 65 (L): H 9.741 9.741 8.728 1.013 RESID 66 (T): N 102.391 102.391 111.366 -8.975 RESID 66 (T): HA 4.498 4.498 4.340 0.158 RESID 66 (T): CA 55.536 55.536 62.812 -7.276 RESID 66 (T): CB 9.357 9.357 69.728 -60.371 RESID 66 (T): H 7.102 7.102 7.707 -0.605 RESID 67 (K): N 124.404 124.404 118.658 5.746 RESID 67 (K): HA 4.355 4.355 4.209 0.146 RESID 67 (K): CA 55.819 55.819 57.182 -1.363 RESID 67 (K): CB 29.013 29.013 33.312 -4.299 RESID 67 (K): H 8.097 8.097 8.327 -0.230 RESID 68 (E): N 117.327 117.327 120.506 -3.179 RESID 68 (E): HA 3.618 3.618 3.897 -0.279 RESID 68 (E): CA 57.554 57.554 59.367 -1.813 RESID 68 (E): CB 25.710 25.710 29.273 -3.563 RESID 68 (E): H 8.549 8.549 8.663 -0.114 RESID 69 (D): N 119.744 119.744 120.061 -0.317 RESID 69 (D): HA 4.144 4.144 4.020 0.124 RESID 69 (D): CA 54.546 54.546 56.578 -2.032 RESID 69 (D): CB 38.443 38.443 40.065 -1.622 RESID 69 (D): H 7.724 7.724 7.966 -0.242 RESID 70 (C): N 118.793 118.793 118.349 0.444 RESID 70 (C): HA 3.826 3.826 4.000 -0.174 RESID 70 (C): CA 55.949 55.949 60.995 -5.046 RESID 70 (C): CB 39.155 39.155 26.946 12.209 RESID 70 (C): H 6.678 6.678 7.247 -0.569 RESID 71 (C): N 120.522 120.522 117.860 2.662 RESID 71 (C): HA 3.808 3.808 4.195 -0.387 RESID 71 (C): CA 55.951 55.951 57.831 -1.880 RESID 71 (C): CB 39.102 39.102 25.616 13.486 RESID 71 (C): H 8.875 8.875 7.756 1.119 RESID 72 (R): N 120.053 120.053 120.866 -0.813 RESID 72 (R): HA 3.728 3.728 4.417 -0.689 RESID 72 (R): CA 56.512 56.512 57.057 -0.545 RESID 72 (R): CB 27.263 27.263 31.488 -4.225 RESID 72 (R): H 8.071 8.071 7.516 0.555 RESID 73 (E): N 115.344 115.344 120.003 -4.659 RESID 73 (E): HA 4.031 4.031 4.174 -0.143 RESID 73 (E): CA 55.948 55.948 58.960 -3.012 RESID 73 (E): CB 28.275 28.275 29.777 -1.502 RESID 73 (E): H 7.316 7.316 8.361 -1.045 RESID 74 (C): N 111.421 111.421 117.381 -5.960 RESID 74 (C): HA 4.724 4.724 4.569 0.155 RESID 74 (C): CA 50.923 50.923 58.891 -7.968 RESID 74 (C): CB 39.997 39.997 26.232 13.765 RESID 74 (C): H 7.791 7.791 8.361 -0.570 RESID 75 (A): N 121.347 121.347 123.622 -2.275 RESID 75 (A): HA 4.172 4.172 3.860 0.312 RESID 75 (A): CA 50.210 50.210 54.827 -4.617 RESID 75 (A): CB 17.833 17.833 18.509 -0.676 RESID 75 (A): H 7.867 7.867 8.248 -0.381 RESID 76 (Q): N 119.667 119.667 117.121 2.546 RESID 76 (Q): HA 4.194 4.194 4.138 0.056 RESID 76 (Q): CA 52.706 52.706 56.849 -4.143 RESID 76 (Q): CB 25.658 25.658 28.154 -2.496 RESID 76 (Q): H 8.365 8.365 8.174 0.191 RESID 77 (G): N 108.916 108.916 105.560 3.356 RESID 77 (G): CA 42.555 42.555 45.297 -2.742 RESID 77 (G): H 8.144 8.144 8.186 -0.042 RESID 78 (S): N 115.911 115.911 114.370 1.541 RESID 78 (S): HA 4.324 4.324 4.505 -0.181 RESID 78 (S): CA 55.529 55.529 58.284 -2.755 RESID 78 (S): CB 61.064 61.064 63.911 -2.847 RESID 78 (S): H 7.891 7.891 7.822 0.069 N HA C CA CB H RESID 23 (K): -1.802 -0.130 ----- -2.576 -2.896 -0.084 RESID 24 (C): -5.045 0.017 ----- -6.947 10.127 -0.500 RESID 25 (Q): -6.715 -0.177 ----- -2.273 -0.991 -0.448 RESID 26 (L): -1.358 -0.341 ----- -1.008 -4.473 -0.612 RESID 28 (S): 0.197 -0.474 ----- -2.805 -4.060 -0.530 RESID 29 (D): -0.525 -0.075 ----- -4.616 -3.079 -0.863 RESID 30 (V): -1.463 -0.735 ----- -0.222 -5.043 -0.302 RESID 31 (G): -0.991 ----- ----- -2.833 ----- 1.005 RESID 32 (K): 1.724 -0.255 ----- -3.426 -4.169 -0.040 RESID 33 (G): -1.210 ----- ----- -3.607 ----- 0.037 RESID 34 (K): -3.081 0.159 ----- -4.156 -3.275 -0.200 RESID 35 (A): 0.066 -0.891 ----- -1.467 -1.485 0.007 RESID 36 (S): -4.505 -0.459 ----- -5.732 -2.827 -0.320 RESID 37 (F): -5.511 -0.104 ----- -4.685 -7.136 -0.803 RESID 38 (T): 3.378 -1.118 ----- 0.583 -64.947 0.574 RESID 39 (R): 6.157 -0.685 ----- -4.130 -2.611 -0.476 RESID 40 (Y): -4.271 0.181 ----- -4.296 -1.601 -0.225 RESID 41 (Y): 1.030 -0.239 ----- -4.742 -2.684 0.170 RESID 42 (Y): -3.512 -1.322 ----- -0.486 -5.278 1.669 RESID 43 (N): 3.293 -0.848 ----- -3.527 -6.524 -0.634 RESID 44 (E): 0.725 -0.691 ----- 0.301 -3.714 0.100 RESID 45 (E): -1.384 -0.153 ----- -1.055 -2.992 -0.979 RESID 46 (S): -0.604 -0.159 ----- -4.841 -2.482 -1.429 RESID 47 (G): 1.701 ----- ----- -2.642 ----- 0.614 RESID 48 (K): -3.044 -0.238 ----- -3.213 -3.675 -0.662 RESID 49 (C): -0.317 -0.453 ----- -2.076 14.146 -0.117 RESID 50 (E): 3.924 -0.256 ----- -3.565 -3.719 -0.387 RESID 51 (T): -2.979 -0.344 ----- -2.365 -63.049 -0.344 RESID 52 (F): -5.734 -0.092 ----- -3.525 -5.441 -0.196 RESID 53 (I): -1.013 -0.120 ----- -4.686 -4.657 0.503 RESID 54 (Y): 0.360 -0.135 ----- -4.858 -3.677 -0.262 RESID 55 (G): 3.362 ----- ----- -0.938 ----- 1.517 RESID 56 (G): 5.499 ----- ----- -1.655 ----- 0.910 RESID 57 (V): -2.580 0.200 ----- -4.532 -0.378 0.244 RESID 58 (G): -2.077 ----- ----- -2.609 ----- 0.244 RESID 59 (G): 4.035 ----- ----- -3.053 ----- 0.928 RESID 60 (N): 2.821 0.260 ----- -3.861 -1.796 0.545 RESID 61 (S): -5.760 -0.011 ----- -3.150 -1.952 -0.919 RESID 62 (N): 7.003 0.449 ----- -6.180 -6.629 0.166 RESID 63 (N): 0.164 0.464 ----- -1.829 -2.551 -1.181 RESID 64 (F): 2.419 0.084 -4.105 -3.940 -1.749 1.041 RESID 65 (L): -1.211 -0.429 ----- -1.265 -1.455 1.013 RESID 66 (T): -8.975 0.158 ----- -7.276 -60.371 -0.605 RESID 67 (K): 5.746 0.146 ----- -1.363 -4.299 -0.230 RESID 68 (E): -3.179 -0.279 ----- -1.813 -3.563 -0.114 RESID 69 (D): -0.317 0.124 ----- -2.032 -1.622 -0.242 RESID 70 (C): 0.444 -0.174 ----- -5.046 12.209 -0.569 RESID 71 (C): 2.662 -0.387 ----- -1.880 13.486 1.119 RESID 72 (R): -0.813 -0.689 ----- -0.545 -4.225 0.555 RESID 73 (E): -4.659 -0.143 ----- -3.012 -1.502 -1.045 RESID 74 (C): -5.960 0.155 ----- -7.968 13.765 -0.570 RESID 75 (A): -2.275 0.312 ----- -4.617 -0.676 -0.381 RESID 76 (Q): 2.546 0.056 ----- -4.143 -2.496 0.191 RESID 77 (G): 3.356 ----- ----- -2.742 ----- -0.042 RESID 78 (S): 1.541 -0.181 ----- -2.755 -2.847 0.069 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 56 Average Difference: 0.481 +/- 3.515 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 64 Average Difference: 0.221 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 4.105 ppm Count: 1 Average Difference: 4.105 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.630 ppm Count: 56 Average Difference: 3.144 +/- 1.831 ppm DATA CS_STAT_INFO CB RMS: 16.571 ppm Count: 48 Average Difference: 5.293 +/- 15.869 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 56 Average Difference: 0.060 +/- 0.670 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.291 1.846 RESID 22 (K): HA 3.940 3.940 4.109 -0.169 RESID 22 (K): CA 55.888 55.888 58.486 -2.598 RESID 22 (K): CB 29.130 29.130 32.218 -3.088 RESID 22 (K): H 8.427 8.427 8.692 -0.265 RESID 23 (K): N 117.027 117.027 118.752 -1.725 RESID 23 (K): HA 3.901 3.901 4.101 -0.200 RESID 23 (K): CA 55.805 55.805 58.637 -2.832 RESID 23 (K): CB 29.212 29.212 32.297 -3.085 RESID 23 (K): H 8.330 8.330 8.254 0.076 RESID 24 (C): N 113.784 113.784 117.884 -4.100 RESID 24 (C): HA 4.373 4.373 4.950 -0.577 RESID 24 (C): CA 53.140 53.140 57.387 -4.247 RESID 24 (C): CB 37.298 37.298 26.674 10.624 RESID 24 (C): H 7.202 7.202 7.663 -0.461 RESID 25 (Q): N 113.006 113.006 118.359 -5.353 RESID 25 (Q): HA 4.425 4.425 4.775 -0.350 RESID 25 (Q): CA 52.378 52.378 54.264 -1.885 RESID 25 (Q): CB 27.346 27.346 28.596 -1.250 RESID 25 (Q): H 7.530 7.530 7.768 -0.238 RESID 26 (L): N 120.822 120.822 122.895 -2.073 RESID 26 (L): HA 4.418 4.418 4.847 -0.429 RESID 26 (L): CA 50.351 50.351 51.615 -1.264 RESID 26 (L): CB 38.607 38.607 42.909 -4.302 RESID 26 (L): H 7.077 7.077 8.319 -1.242 RESID 28 (S): N 113.519 113.519 115.352 -1.833 RESID 28 (S): HA 3.432 3.432 3.630 -0.198 RESID 28 (S): CA 55.055 55.055 58.516 -3.461 RESID 28 (S): CB 58.928 58.928 62.971 -4.043 RESID 28 (S): H 7.568 7.568 8.135 -0.567 RESID 29 (D): N 120.321 120.321 125.200 -4.879 RESID 29 (D): HA 4.768 4.768 4.817 -0.049 RESID 29 (D): CA 49.670 49.670 53.786 -4.116 RESID 29 (D): CB 40.770 40.770 43.190 -2.420 RESID 29 (D): H 7.094 7.094 8.310 -1.216 RESID 30 (V): N 123.324 123.324 125.621 -2.297 RESID 30 (V): HA 4.396 4.396 4.605 -0.209 RESID 30 (V): CA 61.053 61.053 62.117 -1.064 RESID 30 (V): CB 29.280 29.280 32.661 -3.381 RESID 30 (V): H 8.334 8.334 8.691 -0.357 RESID 31 (G): N 107.906 107.906 107.667 0.239 RESID 31 (G): CA 42.595 42.595 45.405 -2.810 RESID 31 (G): H 8.630 8.630 7.934 0.696 RESID 32 (K): N 121.083 121.083 121.166 -0.083 RESID 32 (K): HA 4.486 4.486 4.743 -0.257 RESID 32 (K): CA 51.744 51.744 54.452 -2.708 RESID 32 (K): CB 31.728 31.728 35.380 -3.651 RESID 32 (K): H 8.681 8.681 8.372 0.309 RESID 33 (G): N 106.479 106.479 107.783 -1.304 RESID 33 (G): CA 40.993 40.993 44.777 -3.784 RESID 33 (G): H 8.197 8.197 8.098 0.099 RESID 34 (K): N 115.872 115.872 119.219 -3.347 RESID 34 (K): HA 4.435 4.435 4.288 0.147 RESID 34 (K): CA 52.244 52.244 56.704 -4.460 RESID 34 (K): CB 29.671 29.671 32.984 -3.313 RESID 34 (K): H 8.133 8.133 8.359 -0.226 RESID 35 (A): N 123.180 123.180 122.960 0.220 RESID 35 (A): HA 3.835 3.835 4.707 -0.872 RESID 35 (A): CA 49.386 49.386 51.050 -1.664 RESID 35 (A): CB 16.399 16.399 18.596 -2.197 RESID 35 (A): H 7.783 7.783 7.665 0.118 RESID 36 (S): N 112.188 112.188 116.986 -4.798 RESID 36 (S): HA 3.957 3.957 4.666 -0.709 RESID 36 (S): CA 53.537 53.537 58.876 -5.339 RESID 36 (S): CB 59.837 59.837 62.200 -2.363 RESID 36 (S): H 7.715 7.715 8.362 -0.647 RESID 37 (F): N 121.398 121.398 126.439 -5.041 RESID 37 (F): HA 4.791 4.791 4.864 -0.073 RESID 37 (F): CA 52.740 52.740 57.103 -4.363 RESID 37 (F): CB 36.843 36.843 43.475 -6.632 RESID 37 (F): H 8.173 8.173 8.860 -0.686 RESID 38 (T): N 120.956 120.956 117.018 3.938 RESID 38 (T): HA 4.304 4.304 5.103 -0.799 RESID 38 (T): CA 61.451 61.451 61.178 0.273 RESID 38 (T): CB 4.676 4.676 69.280 -64.604 RESID 38 (T): H 9.024 9.024 7.547 1.477 RESID 39 (R): N 130.390 130.390 125.258 5.132 RESID 39 (R): HA 4.558 4.558 5.023 -0.465 RESID 39 (R): CA 48.684 48.684 53.742 -5.058 RESID 39 (R): CB 31.460 31.460 34.141 -2.681 RESID 39 (R): H 8.537 8.537 8.949 -0.412 RESID 40 (Y): N 115.573 115.573 118.163 -2.590 RESID 40 (Y): HA 5.570 5.570 5.389 0.181 RESID 40 (Y): CA 54.190 54.190 58.099 -3.909 RESID 40 (Y): CB 39.023 39.023 41.236 -2.213 RESID 40 (Y): H 8.835 8.835 9.085 -0.250 RESID 41 (Y): N 121.351 121.351 118.926 2.425 RESID 41 (Y): HA 5.035 5.035 5.202 -0.167 RESID 41 (Y): CA 51.929 51.929 56.597 -4.668 RESID 41 (Y): CB 38.745 38.745 41.639 -2.894 RESID 41 (Y): H 9.739 9.739 9.162 0.577 RESID 42 (Y): N 124.575 124.575 129.283 -4.708 RESID 42 (Y): HA 4.213 4.213 5.140 -0.927 RESID 42 (Y): CA 55.942 55.942 56.333 -0.391 RESID 42 (Y): CB 36.688 36.688 41.928 -5.240 RESID 42 (Y): H 10.197 10.197 8.660 1.537 RESID 43 (N): N 126.065 126.065 120.947 5.118 RESID 43 (N): HA 4.400 4.400 5.446 -1.046 RESID 43 (N): CA 47.920 47.920 51.578 -3.658 RESID 43 (N): CB 35.394 35.394 42.019 -6.625 RESID 43 (N): H 7.641 7.641 8.261 -0.620 RESID 44 (E): N 124.387 124.387 122.493 1.894 RESID 44 (E): HA 3.683 3.683 4.343 -0.660 RESID 44 (E): CA 55.858 55.858 56.388 -0.530 RESID 44 (E): CB 26.774 26.774 30.994 -4.220 RESID 44 (E): H 8.585 8.585 8.607 -0.022 RESID 45 (E): N 117.250 117.250 117.953 -0.703 RESID 45 (E): HA 3.924 3.924 4.070 -0.146 RESID 45 (E): CA 56.178 56.178 57.780 -1.602 RESID 45 (E): CB 26.521 26.521 29.236 -2.715 RESID 45 (E): H 7.850 7.850 8.929 -1.079 RESID 46 (S): N 111.371 111.371 110.938 0.433 RESID 46 (S): HA 4.326 4.326 4.473 -0.147 RESID 46 (S): CA 54.627 54.627 58.924 -4.297 RESID 46 (S): CB 62.220 62.220 63.842 -1.621 RESID 46 (S): H 7.144 7.144 8.132 -0.988 RESID 47 (G): N 112.897 112.897 111.821 1.076 RESID 47 (G): CA 43.013 43.013 45.645 -2.632 RESID 47 (G): H 8.324 8.324 7.558 0.766 RESID 48 (K): N 116.209 116.209 118.720 -2.511 RESID 48 (K): HA 4.563 4.563 4.607 -0.044 RESID 48 (K): CA 50.794 50.794 53.803 -3.009 RESID 48 (K): CB 32.796 32.796 36.447 -3.651 RESID 48 (K): H 7.152 7.152 7.649 -0.497 RESID 49 (C): N 119.291 119.291 118.719 0.572 RESID 49 (C): HA 5.230 5.230 5.236 -0.006 RESID 49 (C): CA 55.771 55.771 57.336 -1.565 RESID 49 (C): CB 44.705 44.705 30.583 14.122 RESID 49 (C): H 8.517 8.517 8.323 0.194 RESID 50 (E): N 126.203 126.203 123.155 3.048 RESID 50 (E): HA 4.699 4.699 4.786 -0.087 RESID 50 (E): CA 51.712 51.712 55.246 -3.534 RESID 50 (E): CB 30.507 30.507 32.265 -1.758 RESID 50 (E): H 8.965 8.965 9.338 -0.373 RESID 51 (T): N 108.918 108.918 111.729 -2.811 RESID 51 (T): HA 5.064 5.064 5.463 -0.399 RESID 51 (T): CA 57.801 57.801 60.255 -2.454 RESID 51 (T): CB 7.717 7.717 70.485 -62.768 RESID 51 (T): H 8.070 8.070 8.447 -0.377 RESID 52 (F): N 119.261 119.261 123.842 -4.581 RESID 52 (F): HA 4.746 4.746 4.926 -0.180 RESID 52 (F): CA 52.941 52.941 56.711 -3.770 RESID 52 (F): CB 38.104 38.104 43.694 -5.590 RESID 52 (F): H 9.144 9.144 9.018 0.126 RESID 53 (I): N 119.982 119.982 120.965 -0.983 RESID 53 (I): HA 4.428 4.428 4.121 0.307 RESID 53 (I): CA 55.916 55.916 60.988 -5.072 RESID 53 (I): CB 33.583 33.583 37.848 -4.265 RESID 53 (I): H 8.067 8.067 6.997 1.070 RESID 54 (Y): N 127.803 127.803 126.653 1.150 RESID 54 (Y): HA 4.940 4.940 5.089 -0.149 RESID 54 (Y): CA 51.542 51.542 56.582 -5.040 RESID 54 (Y): CB 39.425 39.425 43.009 -3.584 RESID 54 (Y): H 9.047 9.047 8.989 0.058 RESID 55 (G): N 113.856 113.856 111.158 2.698 RESID 55 (G): CA 43.424 43.424 45.119 -1.695 RESID 55 (G): H 8.849 8.849 7.814 1.034 RESID 56 (G): N 111.910 111.910 107.347 4.563 RESID 56 (G): CA 42.714 42.714 45.581 -2.867 RESID 56 (G): H 8.904 8.904 7.939 0.965 RESID 57 (V): N 119.311 119.311 121.644 -2.333 RESID 57 (V): HA 4.290 4.290 4.463 -0.173 RESID 57 (V): CA 58.086 58.086 61.183 -3.097 RESID 57 (V): CB 32.263 32.263 33.932 -1.669 RESID 57 (V): H 7.603 7.603 7.542 0.061 RESID 58 (G): N 111.807 111.807 114.018 -2.211 RESID 58 (G): CA 42.686 42.686 44.416 -1.730 RESID 58 (G): H 8.897 8.897 8.032 0.865 RESID 59 (G): N 114.314 114.314 111.403 2.911 RESID 59 (G): CA 40.873 40.873 45.041 -4.168 RESID 59 (G): H 9.338 9.338 8.993 0.345 RESID 60 (N): N 120.029 120.029 121.415 -1.386 RESID 60 (N): HA 4.853 4.853 4.912 -0.059 RESID 60 (N): CA 48.714 48.714 52.989 -4.275 RESID 60 (N): CB 37.573 37.573 40.331 -2.758 RESID 60 (N): H 9.177 9.177 7.908 1.269 RESID 61 (S): N 108.169 108.169 113.913 -5.744 RESID 61 (S): HA 4.144 4.144 4.614 -0.470 RESID 61 (S): CA 56.686 56.686 59.057 -2.371 RESID 61 (S): CB 60.555 60.555 62.878 -2.323 RESID 61 (S): H 7.739 7.739 8.506 -0.767 RESID 62 (N): N 124.858 124.858 120.293 4.565 RESID 62 (N): HA 4.670 4.670 5.184 -0.514 RESID 62 (N): CA 48.046 48.046 52.892 -4.846 RESID 62 (N): CB 32.231 32.231 40.706 -8.475 RESID 62 (N): H 8.174 8.174 8.077 0.097 RESID 63 (N): N 117.575 117.575 119.819 -2.244 RESID 63 (N): HA 4.656 4.656 5.549 -0.893 RESID 63 (N): CA 50.500 50.500 52.611 -2.111 RESID 63 (N): CB 36.120 36.120 39.329 -3.209 RESID 63 (N): H 6.198 6.198 7.920 -1.722 RESID 64 (F): N 123.416 123.416 122.994 0.422 RESID 64 (F): HA 4.930 4.930 4.782 0.148 RESID 64 (F): C 171.129 171.129 175.710 -4.581 RESID 64 (F): CA 53.136 53.136 57.577 -4.441 RESID 64 (F): CB 40.065 40.065 43.069 -3.005 RESID 64 (F): H 9.770 9.770 7.927 1.843 RESID 65 (L): N 121.524 121.524 121.576 -0.052 RESID 65 (L): HA 4.135 4.135 4.651 -0.516 RESID 65 (L): CA 54.741 54.741 56.302 -1.561 RESID 65 (L): CB 39.887 39.887 41.680 -1.793 RESID 65 (L): H 9.741 9.741 8.732 1.009 RESID 66 (T): N 102.391 102.391 110.412 -8.021 RESID 66 (T): HA 4.498 4.498 4.321 0.177 RESID 66 (T): CA 55.536 55.536 63.123 -7.587 RESID 66 (T): CB 9.357 9.357 69.439 -60.082 RESID 66 (T): H 7.102 7.102 7.719 -0.617 RESID 67 (K): N 124.404 124.404 117.582 6.822 RESID 67 (K): HA 4.355 4.355 3.606 0.749 RESID 67 (K): CA 55.819 55.819 57.323 -1.504 RESID 67 (K): CB 29.013 29.013 32.648 -3.635 RESID 67 (K): H 8.097 8.097 8.241 -0.144 RESID 68 (E): N 117.327 117.327 120.371 -3.044 RESID 68 (E): HA 3.618 3.618 3.919 -0.301 RESID 68 (E): CA 57.554 57.554 59.632 -2.078 RESID 68 (E): CB 25.710 25.710 29.319 -3.609 RESID 68 (E): H 8.549 8.549 8.664 -0.115 RESID 69 (D): N 119.744 119.744 119.691 0.053 RESID 69 (D): HA 4.144 4.144 4.152 -0.008 RESID 69 (D): CA 54.546 54.546 56.544 -1.998 RESID 69 (D): CB 38.443 38.443 39.883 -1.440 RESID 69 (D): H 7.724 7.724 8.174 -0.450 RESID 70 (C): N 118.793 118.793 118.569 0.224 RESID 70 (C): HA 3.826 3.826 4.342 -0.516 RESID 70 (C): CA 55.949 55.949 60.941 -4.992 RESID 70 (C): CB 39.155 39.155 26.922 12.233 RESID 70 (C): H 6.678 6.678 7.818 -1.140 RESID 71 (C): N 120.522 120.522 117.953 2.569 RESID 71 (C): HA 3.808 3.808 4.392 -0.584 RESID 71 (C): CA 55.951 55.951 57.963 -2.012 RESID 71 (C): CB 39.102 39.102 26.557 12.545 RESID 71 (C): H 8.875 8.875 7.992 0.883 RESID 72 (R): N 120.053 120.053 121.454 -1.401 RESID 72 (R): HA 3.728 3.728 4.420 -0.692 RESID 72 (R): CA 56.512 56.512 57.279 -0.767 RESID 72 (R): CB 27.263 27.263 31.421 -4.158 RESID 72 (R): H 8.071 8.071 7.894 0.177 RESID 73 (E): N 115.344 115.344 120.354 -5.010 RESID 73 (E): HA 4.031 4.031 4.175 -0.144 RESID 73 (E): CA 55.948 55.948 59.379 -3.431 RESID 73 (E): CB 28.275 28.275 29.735 -1.460 RESID 73 (E): H 7.316 7.316 8.482 -1.166 RESID 74 (C): N 111.421 111.421 117.278 -5.857 RESID 74 (C): HA 4.724 4.724 4.210 0.514 RESID 74 (C): CA 50.923 50.923 60.740 -9.817 RESID 74 (C): CB 39.997 39.997 25.339 14.658 RESID 74 (C): H 7.791 7.791 8.532 -0.741 RESID 75 (A): N 121.347 121.347 122.350 -1.003 RESID 75 (A): HA 4.172 4.172 3.940 0.232 RESID 75 (A): CA 50.210 50.210 54.771 -4.561 RESID 75 (A): CB 17.833 17.833 18.424 -0.591 RESID 75 (A): H 7.867 7.867 8.363 -0.496 RESID 76 (Q): N 119.667 119.667 117.215 2.452 RESID 76 (Q): HA 4.194 4.194 4.156 0.038 RESID 76 (Q): CA 52.706 52.706 56.605 -3.899 RESID 76 (Q): CB 25.658 25.658 28.608 -2.950 RESID 76 (Q): H 8.365 8.365 8.198 0.167 RESID 77 (G): N 108.916 108.916 104.711 4.205 RESID 77 (G): CA 42.555 42.555 45.734 -3.179 RESID 77 (G): H 8.144 8.144 7.893 0.251 RESID 78 (S): N 115.911 115.911 115.334 0.577 RESID 78 (S): HA 4.324 4.324 4.602 -0.278 RESID 78 (S): CA 55.529 55.529 59.416 -3.886 RESID 78 (S): CB 61.064 61.064 63.809 -2.745 RESID 78 (S): H 7.891 7.891 8.044 -0.153 N HA C CA CB H RESID 23 (K): -1.725 -0.200 ----- -2.832 -3.085 0.076 RESID 24 (C): -4.100 -0.577 ----- -4.247 10.624 -0.461 RESID 25 (Q): -5.353 -0.350 ----- -1.885 -1.250 -0.238 RESID 26 (L): -2.073 -0.429 ----- -1.264 -4.302 -1.242 RESID 28 (S): -1.833 -0.198 ----- -3.461 -4.043 -0.567 RESID 29 (D): -4.879 -0.049 ----- -4.116 -2.420 -1.216 RESID 30 (V): -2.297 -0.209 ----- -1.064 -3.381 -0.357 RESID 31 (G): 0.239 ----- ----- -2.810 ----- 0.696 RESID 32 (K): -0.083 -0.257 ----- -2.708 -3.651 0.309 RESID 33 (G): -1.304 ----- ----- -3.784 ----- 0.099 RESID 34 (K): -3.347 0.147 ----- -4.460 -3.313 -0.226 RESID 35 (A): 0.220 -0.872 ----- -1.664 -2.197 0.118 RESID 36 (S): -4.798 -0.709 ----- -5.339 -2.363 -0.647 RESID 37 (F): -5.041 -0.073 ----- -4.363 -6.632 -0.686 RESID 38 (T): 3.938 -0.799 ----- 0.273 -64.604 1.477 RESID 39 (R): 5.132 -0.465 ----- -5.058 -2.681 -0.412 RESID 40 (Y): -2.590 0.181 ----- -3.909 -2.213 -0.250 RESID 41 (Y): 2.425 -0.167 ----- -4.668 -2.894 0.577 RESID 42 (Y): -4.708 -0.927 ----- -0.391 -5.240 1.537 RESID 43 (N): 5.118 -1.046 ----- -3.658 -6.625 -0.620 RESID 44 (E): 1.894 -0.660 ----- -0.530 -4.220 -0.022 RESID 45 (E): -0.703 -0.146 ----- -1.602 -2.715 -1.079 RESID 46 (S): 0.433 -0.147 ----- -4.297 -1.621 -0.988 RESID 47 (G): 1.076 ----- ----- -2.632 ----- 0.766 RESID 48 (K): -2.511 -0.044 ----- -3.009 -3.651 -0.497 RESID 49 (C): 0.572 -0.006 ----- -1.565 14.122 0.194 RESID 50 (E): 3.048 -0.087 ----- -3.534 -1.758 -0.373 RESID 51 (T): -2.811 -0.399 ----- -2.454 -62.768 -0.377 RESID 52 (F): -4.581 -0.180 ----- -3.770 -5.590 0.126 RESID 53 (I): -0.983 0.307 ----- -5.072 -4.265 1.070 RESID 54 (Y): 1.150 -0.149 ----- -5.040 -3.584 0.058 RESID 55 (G): 2.698 ----- ----- -1.695 ----- 1.034 RESID 56 (G): 4.563 ----- ----- -2.867 ----- 0.965 RESID 57 (V): -2.333 -0.173 ----- -3.097 -1.669 0.061 RESID 58 (G): -2.211 ----- ----- -1.730 ----- 0.865 RESID 59 (G): 2.911 ----- ----- -4.168 ----- 0.345 RESID 60 (N): -1.386 -0.059 ----- -4.275 -2.758 1.269 RESID 61 (S): -5.744 -0.470 ----- -2.371 -2.323 -0.767 RESID 62 (N): 4.565 -0.514 ----- -4.846 -8.475 0.097 RESID 63 (N): -2.244 -0.893 ----- -2.111 -3.209 -1.722 RESID 64 (F): 0.422 0.148 -4.581 -4.441 -3.005 1.843 RESID 65 (L): -0.052 -0.516 ----- -1.561 -1.793 1.009 RESID 66 (T): -8.021 0.177 ----- -7.587 -60.082 -0.617 RESID 67 (K): 6.822 0.749 ----- -1.504 -3.635 -0.144 RESID 68 (E): -3.044 -0.301 ----- -2.078 -3.609 -0.115 RESID 69 (D): 0.053 -0.008 ----- -1.998 -1.440 -0.450 RESID 70 (C): 0.224 -0.516 ----- -4.992 12.233 -1.140 RESID 71 (C): 2.569 -0.584 ----- -2.012 12.545 0.883 RESID 72 (R): -1.401 -0.692 ----- -0.767 -4.158 0.177 RESID 73 (E): -5.010 -0.144 ----- -3.431 -1.460 -1.166 RESID 74 (C): -5.857 0.514 ----- -9.817 14.658 -0.741 RESID 75 (A): -1.003 0.232 ----- -4.561 -0.591 -0.496 RESID 76 (Q): 2.452 0.038 ----- -3.899 -2.950 0.167 RESID 77 (G): 4.205 ----- ----- -3.179 ----- 0.251 RESID 78 (S): 0.577 -0.278 ----- -3.886 -2.745 -0.153 DATA CS_STAT_INFO N RMS: 3.345 ppm Count: 56 Average Difference: 0.623 +/- 3.316 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 64 Average Difference: 0.250 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 4.581 ppm Count: 1 Average Difference: 4.581 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.659 ppm Count: 56 Average Difference: 3.221 +/- 1.751 ppm DATA CS_STAT_INFO CB RMS: 16.509 ppm Count: 48 Average Difference: 5.289 +/- 15.804 ppm DATA CS_STAT_INFO HN RMS: 0.765 ppm Count: 56 Average Difference: 0.035 +/- 0.771 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.311 1.826 RESID 22 (K): HA 3.940 3.940 4.176 -0.236 RESID 22 (K): CA 55.888 55.888 58.234 -2.346 RESID 22 (K): CB 29.130 29.130 32.156 -3.026 RESID 22 (K): H 8.427 8.427 8.684 -0.257 RESID 23 (K): N 117.027 117.027 118.551 -1.524 RESID 23 (K): HA 3.901 3.901 4.164 -0.263 RESID 23 (K): CA 55.805 55.805 58.415 -2.610 RESID 23 (K): CB 29.212 29.212 32.357 -3.145 RESID 23 (K): H 8.330 8.330 8.218 0.112 RESID 24 (C): N 113.784 113.784 118.752 -4.968 RESID 24 (C): HA 4.373 4.373 4.624 -0.251 RESID 24 (C): CA 53.140 53.140 58.269 -5.129 RESID 24 (C): CB 37.298 37.298 26.290 11.008 RESID 24 (C): H 7.202 7.202 7.752 -0.550 RESID 25 (Q): N 113.006 113.006 118.055 -5.049 RESID 25 (Q): HA 4.425 4.425 4.639 -0.214 RESID 25 (Q): CA 52.378 52.378 54.416 -2.038 RESID 25 (Q): CB 27.346 27.346 28.947 -1.601 RESID 25 (Q): H 7.530 7.530 7.713 -0.183 RESID 26 (L): N 120.822 120.822 123.107 -2.285 RESID 26 (L): HA 4.418 4.418 4.912 -0.494 RESID 26 (L): CA 50.351 50.351 51.933 -1.582 RESID 26 (L): CB 38.607 38.607 43.258 -4.651 RESID 26 (L): H 7.077 7.077 8.092 -1.015 RESID 28 (S): N 113.519 113.519 115.688 -2.169 RESID 28 (S): HA 3.432 3.432 3.988 -0.556 RESID 28 (S): CA 55.055 55.055 58.725 -3.671 RESID 28 (S): CB 58.928 58.928 63.527 -4.599 RESID 28 (S): H 7.568 7.568 8.052 -0.484 RESID 29 (D): N 120.321 120.321 121.454 -1.133 RESID 29 (D): HA 4.768 4.768 4.525 0.243 RESID 29 (D): CA 49.670 49.670 53.508 -3.838 RESID 29 (D): CB 40.770 40.770 43.255 -2.485 RESID 29 (D): H 7.094 7.094 7.337 -0.243 RESID 30 (V): N 123.324 123.324 124.237 -0.913 RESID 30 (V): HA 4.396 4.396 4.545 -0.149 RESID 30 (V): CA 61.053 61.053 62.203 -1.150 RESID 30 (V): CB 29.280 29.280 33.117 -3.837 RESID 30 (V): H 8.334 8.334 8.299 0.035 RESID 31 (G): N 107.906 107.906 109.438 -1.532 RESID 31 (G): CA 42.595 42.595 45.393 -2.798 RESID 31 (G): H 8.630 8.630 7.901 0.729 RESID 32 (K): N 121.083 121.083 119.747 1.336 RESID 32 (K): HA 4.486 4.486 4.702 -0.216 RESID 32 (K): CA 51.744 51.744 55.304 -3.560 RESID 32 (K): CB 31.728 31.728 35.988 -4.260 RESID 32 (K): H 8.681 8.681 8.682 -0.001 RESID 33 (G): N 106.479 106.479 107.280 -0.801 RESID 33 (G): CA 40.993 40.993 44.693 -3.700 RESID 33 (G): H 8.197 8.197 8.080 0.117 RESID 34 (K): N 115.872 115.872 119.078 -3.206 RESID 34 (K): HA 4.435 4.435 4.234 0.201 RESID 34 (K): CA 52.244 52.244 56.416 -4.172 RESID 34 (K): CB 29.671 29.671 32.823 -3.152 RESID 34 (K): H 8.133 8.133 8.343 -0.210 RESID 35 (A): N 123.180 123.180 123.795 -0.615 RESID 35 (A): HA 3.835 3.835 4.609 -0.774 RESID 35 (A): CA 49.386 49.386 50.886 -1.500 RESID 35 (A): CB 16.399 16.399 17.544 -1.145 RESID 35 (A): H 7.783 7.783 7.874 -0.091 RESID 36 (S): N 112.188 112.188 117.957 -5.769 RESID 36 (S): HA 3.957 3.957 4.443 -0.486 RESID 36 (S): CA 53.537 53.537 59.273 -5.736 RESID 36 (S): CB 59.837 59.837 62.760 -2.923 RESID 36 (S): H 7.715 7.715 8.063 -0.348 RESID 37 (F): N 121.398 121.398 127.452 -6.054 RESID 37 (F): HA 4.791 4.791 4.925 -0.134 RESID 37 (F): CA 52.740 52.740 57.403 -4.663 RESID 37 (F): CB 36.843 36.843 43.804 -6.961 RESID 37 (F): H 8.173 8.173 8.831 -0.658 RESID 38 (T): N 120.956 120.956 117.286 3.670 RESID 38 (T): HA 4.304 4.304 5.228 -0.924 RESID 38 (T): CA 61.451 61.451 60.247 1.204 RESID 38 (T): CB 4.676 4.676 69.589 -64.913 RESID 38 (T): H 9.024 9.024 7.508 1.516 RESID 39 (R): N 130.390 130.390 124.223 6.167 RESID 39 (R): HA 4.558 4.558 4.821 -0.263 RESID 39 (R): CA 48.684 48.684 52.792 -4.109 RESID 39 (R): CB 31.460 31.460 34.435 -2.975 RESID 39 (R): H 8.537 8.537 8.743 -0.206 RESID 40 (Y): N 115.573 115.573 117.274 -1.701 RESID 40 (Y): HA 5.570 5.570 5.262 0.308 RESID 40 (Y): CA 54.190 54.190 56.173 -1.983 RESID 40 (Y): CB 39.023 39.023 41.509 -2.486 RESID 40 (Y): H 8.835 8.835 8.429 0.406 RESID 41 (Y): N 121.351 121.351 117.675 3.676 RESID 41 (Y): HA 5.035 5.035 4.878 0.157 RESID 41 (Y): CA 51.929 51.929 55.725 -3.796 RESID 41 (Y): CB 38.745 38.745 41.468 -2.723 RESID 41 (Y): H 9.739 9.739 9.026 0.713 RESID 42 (Y): N 124.575 124.575 119.411 5.164 RESID 42 (Y): HA 4.213 4.213 5.366 -1.153 RESID 42 (Y): CA 55.942 55.942 54.320 1.622 RESID 42 (Y): CB 36.688 36.688 40.142 -3.454 RESID 42 (Y): H 10.197 10.197 9.116 1.081 RESID 43 (N): N 126.065 126.065 116.710 9.355 RESID 43 (N): HA 4.400 4.400 5.527 -1.127 RESID 43 (N): CA 47.920 47.920 51.723 -3.803 RESID 43 (N): CB 35.394 35.394 42.156 -6.761 RESID 43 (N): H 7.641 7.641 8.858 -1.217 RESID 44 (E): N 124.387 124.387 124.948 -0.561 RESID 44 (E): HA 3.683 3.683 4.328 -0.645 RESID 44 (E): CA 55.858 55.858 56.436 -0.578 RESID 44 (E): CB 26.774 26.774 30.690 -3.916 RESID 44 (E): H 8.585 8.585 8.206 0.379 RESID 45 (E): N 117.250 117.250 117.411 -0.161 RESID 45 (E): HA 3.924 3.924 4.128 -0.204 RESID 45 (E): CA 56.178 56.178 57.879 -1.701 RESID 45 (E): CB 26.521 26.521 29.637 -3.116 RESID 45 (E): H 7.850 7.850 8.910 -1.060 RESID 46 (S): N 111.371 111.371 111.661 -0.290 RESID 46 (S): HA 4.326 4.326 4.408 -0.082 RESID 46 (S): CA 54.627 54.627 59.192 -4.565 RESID 46 (S): CB 62.220 62.220 64.017 -1.797 RESID 46 (S): H 7.144 7.144 7.837 -0.693 RESID 47 (G): N 112.897 112.897 111.289 1.608 RESID 47 (G): CA 43.013 43.013 45.870 -2.857 RESID 47 (G): H 8.324 8.324 7.634 0.690 RESID 48 (K): N 116.209 116.209 118.851 -2.642 RESID 48 (K): HA 4.563 4.563 4.863 -0.300 RESID 48 (K): CA 50.794 50.794 53.849 -3.055 RESID 48 (K): CB 32.796 32.796 36.163 -3.367 RESID 48 (K): H 7.152 7.152 8.198 -1.046 RESID 49 (C): N 119.291 119.291 119.250 0.041 RESID 49 (C): HA 5.230 5.230 5.386 -0.156 RESID 49 (C): CA 55.771 55.771 57.539 -1.768 RESID 49 (C): CB 44.705 44.705 30.162 14.543 RESID 49 (C): H 8.517 8.517 8.505 0.012 RESID 50 (E): N 126.203 126.203 122.387 3.816 RESID 50 (E): HA 4.699 4.699 4.748 -0.049 RESID 50 (E): CA 51.712 51.712 55.313 -3.601 RESID 50 (E): CB 30.507 30.507 34.094 -3.587 RESID 50 (E): H 8.965 8.965 8.683 0.282 RESID 51 (T): N 108.918 108.918 112.707 -3.789 RESID 51 (T): HA 5.064 5.064 5.179 -0.115 RESID 51 (T): CA 57.801 57.801 60.097 -2.296 RESID 51 (T): CB 7.717 7.717 70.721 -63.004 RESID 51 (T): H 8.070 8.070 8.318 -0.248 RESID 52 (F): N 119.261 119.261 119.554 -0.293 RESID 52 (F): HA 4.746 4.746 5.029 -0.283 RESID 52 (F): CA 52.941 52.941 55.123 -2.182 RESID 52 (F): CB 38.104 38.104 39.495 -1.391 RESID 52 (F): H 9.144 9.144 8.563 0.581 RESID 53 (I): N 119.982 119.982 118.849 1.133 RESID 53 (I): HA 4.428 4.428 4.824 -0.396 RESID 53 (I): CA 55.916 55.916 61.291 -5.375 RESID 53 (I): CB 33.583 33.583 38.666 -5.082 RESID 53 (I): H 8.067 8.067 8.379 -0.312 RESID 54 (Y): N 127.803 127.803 124.591 3.212 RESID 54 (Y): HA 4.940 4.940 5.414 -0.474 RESID 54 (Y): CA 51.542 51.542 56.553 -5.011 RESID 54 (Y): CB 39.425 39.425 43.118 -3.693 RESID 54 (Y): H 9.047 9.047 9.193 -0.146 RESID 55 (G): N 113.856 113.856 110.762 3.094 RESID 55 (G): CA 43.424 43.424 44.277 -0.853 RESID 55 (G): H 8.849 8.849 7.602 1.247 RESID 56 (G): N 111.910 111.910 107.116 4.794 RESID 56 (G): CA 42.714 42.714 44.320 -1.606 RESID 56 (G): H 8.904 8.904 7.996 0.908 RESID 57 (V): N 119.311 119.311 121.794 -2.483 RESID 57 (V): HA 4.290 4.290 3.943 0.347 RESID 57 (V): CA 58.086 58.086 62.626 -4.540 RESID 57 (V): CB 32.263 32.263 32.655 -0.392 RESID 57 (V): H 7.603 7.603 7.064 0.539 RESID 58 (G): N 111.807 111.807 113.572 -1.765 RESID 58 (G): CA 42.686 42.686 45.234 -2.548 RESID 58 (G): H 8.897 8.897 8.332 0.565 RESID 59 (G): N 114.314 114.314 111.327 2.987 RESID 59 (G): CA 40.873 40.873 43.757 -2.884 RESID 59 (G): H 9.338 9.338 8.233 1.105 RESID 60 (N): N 120.029 120.029 117.491 2.538 RESID 60 (N): HA 4.853 4.853 4.591 0.262 RESID 60 (N): CA 48.714 48.714 53.279 -4.566 RESID 60 (N): CB 37.573 37.573 39.123 -1.550 RESID 60 (N): H 9.177 9.177 8.438 0.739 RESID 61 (S): N 108.169 108.169 114.407 -6.238 RESID 61 (S): HA 4.144 4.144 4.316 -0.172 RESID 61 (S): CA 56.686 56.686 60.243 -3.557 RESID 61 (S): CB 60.555 60.555 63.037 -2.482 RESID 61 (S): H 7.739 7.739 8.657 -0.918 RESID 62 (N): N 124.858 124.858 117.990 6.868 RESID 62 (N): HA 4.670 4.670 4.548 0.122 RESID 62 (N): CA 48.046 48.046 52.839 -4.793 RESID 62 (N): CB 32.231 32.231 38.193 -5.962 RESID 62 (N): H 8.174 8.174 8.240 -0.066 RESID 63 (N): N 117.575 117.575 118.593 -1.018 RESID 63 (N): HA 4.656 4.656 4.849 -0.193 RESID 63 (N): CA 50.500 50.500 52.691 -2.191 RESID 63 (N): CB 36.120 36.120 39.534 -3.414 RESID 63 (N): H 6.198 6.198 7.448 -1.250 RESID 64 (F): N 123.416 123.416 122.667 0.749 RESID 64 (F): HA 4.930 4.930 4.799 0.131 RESID 64 (F): C 171.129 171.129 174.654 -3.525 RESID 64 (F): CA 53.136 53.136 57.792 -4.656 RESID 64 (F): CB 40.065 40.065 43.347 -3.282 RESID 64 (F): H 9.770 9.770 7.993 1.777 RESID 65 (L): N 121.524 121.524 120.945 0.579 RESID 65 (L): HA 4.135 4.135 4.766 -0.631 RESID 65 (L): CA 54.741 54.741 56.157 -1.416 RESID 65 (L): CB 39.887 39.887 42.229 -2.342 RESID 65 (L): H 9.741 9.741 8.837 0.904 RESID 66 (T): N 102.391 102.391 111.468 -9.077 RESID 66 (T): HA 4.498 4.498 4.159 0.339 RESID 66 (T): CA 55.536 55.536 63.825 -8.289 RESID 66 (T): CB 9.357 9.357 68.828 -59.471 RESID 66 (T): H 7.102 7.102 8.056 -0.954 RESID 67 (K): N 124.404 124.404 119.507 4.897 RESID 67 (K): HA 4.355 4.355 3.754 0.601 RESID 67 (K): CA 55.819 55.819 58.174 -2.355 RESID 67 (K): CB 29.013 29.013 30.333 -1.320 RESID 67 (K): H 8.097 8.097 8.641 -0.544 RESID 68 (E): N 117.327 117.327 116.722 0.605 RESID 68 (E): HA 3.618 3.618 3.976 -0.358 RESID 68 (E): CA 57.554 57.554 59.359 -1.805 RESID 68 (E): CB 25.710 25.710 29.422 -3.712 RESID 68 (E): H 8.549 8.549 8.385 0.164 RESID 69 (D): N 119.744 119.744 119.694 0.050 RESID 69 (D): HA 4.144 4.144 4.162 -0.018 RESID 69 (D): CA 54.546 54.546 56.785 -2.239 RESID 69 (D): CB 38.443 38.443 39.805 -1.362 RESID 69 (D): H 7.724 7.724 8.411 -0.687 RESID 70 (C): N 118.793 118.793 117.407 1.386 RESID 70 (C): HA 3.826 3.826 3.117 0.709 RESID 70 (C): CA 55.949 55.949 60.907 -4.958 RESID 70 (C): CB 39.155 39.155 26.662 12.493 RESID 70 (C): H 6.678 6.678 7.143 -0.465 RESID 71 (C): N 120.522 120.522 116.960 3.562 RESID 71 (C): HA 3.808 3.808 4.496 -0.688 RESID 71 (C): CA 55.951 55.951 58.166 -2.216 RESID 71 (C): CB 39.102 39.102 25.270 13.832 RESID 71 (C): H 8.875 8.875 7.843 1.032 RESID 72 (R): N 120.053 120.053 121.829 -1.776 RESID 72 (R): HA 3.728 3.728 4.486 -0.758 RESID 72 (R): CA 56.512 56.512 57.410 -0.897 RESID 72 (R): CB 27.263 27.263 32.040 -4.777 RESID 72 (R): H 8.071 8.071 7.871 0.200 RESID 73 (E): N 115.344 115.344 119.327 -3.983 RESID 73 (E): HA 4.031 4.031 4.261 -0.230 RESID 73 (E): CA 55.948 55.948 58.514 -2.566 RESID 73 (E): CB 28.275 28.275 30.223 -1.948 RESID 73 (E): H 7.316 7.316 7.965 -0.649 RESID 74 (C): N 111.421 111.421 117.406 -5.985 RESID 74 (C): HA 4.724 4.724 4.567 0.157 RESID 74 (C): CA 50.923 50.923 58.764 -7.841 RESID 74 (C): CB 39.997 39.997 26.819 13.178 RESID 74 (C): H 7.791 7.791 7.579 0.212 RESID 75 (A): N 121.347 121.347 124.556 -3.209 RESID 75 (A): HA 4.172 4.172 3.842 0.330 RESID 75 (A): CA 50.210 50.210 55.107 -4.897 RESID 75 (A): CB 17.833 17.833 18.202 -0.369 RESID 75 (A): H 7.867 7.867 8.522 -0.655 RESID 76 (Q): N 119.667 119.667 117.178 2.489 RESID 76 (Q): HA 4.194 4.194 4.142 0.052 RESID 76 (Q): CA 52.706 52.706 56.914 -4.208 RESID 76 (Q): CB 25.658 25.658 28.346 -2.688 RESID 76 (Q): H 8.365 8.365 8.402 -0.037 RESID 77 (G): N 108.916 108.916 104.588 4.328 RESID 77 (G): CA 42.555 42.555 45.318 -2.763 RESID 77 (G): H 8.144 8.144 8.030 0.114 RESID 78 (S): N 115.911 115.911 113.742 2.169 RESID 78 (S): HA 4.324 4.324 4.559 -0.235 RESID 78 (S): CA 55.529 55.529 58.516 -2.987 RESID 78 (S): CB 61.064 61.064 64.847 -3.783 RESID 78 (S): H 7.891 7.891 8.031 -0.140 N HA C CA CB H RESID 23 (K): -1.524 -0.263 ----- -2.610 -3.145 0.112 RESID 24 (C): -4.968 -0.251 ----- -5.129 11.008 -0.550 RESID 25 (Q): -5.049 -0.214 ----- -2.038 -1.601 -0.183 RESID 26 (L): -2.285 -0.494 ----- -1.582 -4.651 -1.015 RESID 28 (S): -2.169 -0.556 ----- -3.671 -4.599 -0.484 RESID 29 (D): -1.133 0.243 ----- -3.838 -2.485 -0.243 RESID 30 (V): -0.913 -0.149 ----- -1.150 -3.837 0.035 RESID 31 (G): -1.532 ----- ----- -2.798 ----- 0.729 RESID 32 (K): 1.336 -0.216 ----- -3.560 -4.260 -0.001 RESID 33 (G): -0.801 ----- ----- -3.700 ----- 0.117 RESID 34 (K): -3.206 0.201 ----- -4.172 -3.152 -0.210 RESID 35 (A): -0.615 -0.774 ----- -1.500 -1.145 -0.091 RESID 36 (S): -5.769 -0.486 ----- -5.736 -2.923 -0.348 RESID 37 (F): -6.054 -0.134 ----- -4.663 -6.961 -0.658 RESID 38 (T): 3.670 -0.924 ----- 1.204 -64.913 1.516 RESID 39 (R): 6.167 -0.263 ----- -4.109 -2.975 -0.206 RESID 40 (Y): -1.701 0.308 ----- -1.983 -2.486 0.406 RESID 41 (Y): 3.676 0.157 ----- -3.796 -2.723 0.713 RESID 42 (Y): 5.164 -1.153 ----- 1.622 -3.454 1.081 RESID 43 (N): 9.355 -1.127 ----- -3.803 -6.761 -1.217 RESID 44 (E): -0.561 -0.645 ----- -0.578 -3.916 0.379 RESID 45 (E): -0.161 -0.204 ----- -1.701 -3.116 -1.060 RESID 46 (S): -0.290 -0.082 ----- -4.565 -1.797 -0.693 RESID 47 (G): 1.608 ----- ----- -2.857 ----- 0.690 RESID 48 (K): -2.642 -0.300 ----- -3.055 -3.367 -1.046 RESID 49 (C): 0.041 -0.156 ----- -1.768 14.543 0.012 RESID 50 (E): 3.816 -0.049 ----- -3.601 -3.587 0.282 RESID 51 (T): -3.789 -0.115 ----- -2.296 -63.004 -0.248 RESID 52 (F): -0.293 -0.283 ----- -2.182 -1.391 0.581 RESID 53 (I): 1.133 -0.396 ----- -5.375 -5.082 -0.312 RESID 54 (Y): 3.212 -0.474 ----- -5.011 -3.693 -0.146 RESID 55 (G): 3.094 ----- ----- -0.853 ----- 1.247 RESID 56 (G): 4.794 ----- ----- -1.606 ----- 0.908 RESID 57 (V): -2.483 0.347 ----- -4.540 -0.392 0.539 RESID 58 (G): -1.765 ----- ----- -2.548 ----- 0.565 RESID 59 (G): 2.987 ----- ----- -2.884 ----- 1.105 RESID 60 (N): 2.538 0.262 ----- -4.566 -1.550 0.739 RESID 61 (S): -6.238 -0.172 ----- -3.557 -2.482 -0.918 RESID 62 (N): 6.868 0.122 ----- -4.793 -5.962 -0.066 RESID 63 (N): -1.018 -0.193 ----- -2.191 -3.414 -1.250 RESID 64 (F): 0.749 0.131 -3.525 -4.656 -3.282 1.777 RESID 65 (L): 0.579 -0.631 ----- -1.416 -2.342 0.904 RESID 66 (T): -9.077 0.339 ----- -8.289 -59.471 -0.954 RESID 67 (K): 4.897 0.601 ----- -2.355 -1.320 -0.544 RESID 68 (E): 0.605 -0.358 ----- -1.805 -3.712 0.164 RESID 69 (D): 0.050 -0.018 ----- -2.239 -1.362 -0.687 RESID 70 (C): 1.386 0.709 ----- -4.958 12.493 -0.465 RESID 71 (C): 3.562 -0.688 ----- -2.216 13.832 1.032 RESID 72 (R): -1.776 -0.758 ----- -0.897 -4.777 0.200 RESID 73 (E): -3.983 -0.230 ----- -2.566 -1.948 -0.649 RESID 74 (C): -5.985 0.157 ----- -7.841 13.178 0.212 RESID 75 (A): -3.209 0.330 ----- -4.897 -0.369 -0.655 RESID 76 (Q): 2.489 0.052 ----- -4.208 -2.688 -0.037 RESID 77 (G): 4.328 ----- ----- -2.763 ----- 0.114 RESID 78 (S): 2.169 -0.235 ----- -2.987 -3.783 -0.140 DATA CS_STAT_INFO N RMS: 3.653 ppm Count: 56 Average Difference: -0.020 +/- 3.686 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 64 Average Difference: 0.183 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 3.525 ppm Count: 1 Average Difference: 3.525 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.590 ppm Count: 56 Average Difference: 3.107 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 16.493 ppm Count: 48 Average Difference: 5.164 +/- 15.830 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 56 Average Difference: -0.015 +/- 0.708 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.079 2.058 RESID 22 (K): HA 3.940 3.940 4.159 -0.219 RESID 22 (K): CA 55.888 55.888 58.218 -2.330 RESID 22 (K): CB 29.130 29.130 32.358 -3.228 RESID 22 (K): H 8.427 8.427 8.553 -0.126 RESID 23 (K): N 117.027 117.027 118.440 -1.413 RESID 23 (K): HA 3.901 3.901 4.086 -0.185 RESID 23 (K): CA 55.805 55.805 58.617 -2.812 RESID 23 (K): CB 29.212 29.212 32.237 -3.025 RESID 23 (K): H 8.330 8.330 8.295 0.035 RESID 24 (C): N 113.784 113.784 118.947 -5.163 RESID 24 (C): HA 4.373 4.373 4.449 -0.076 RESID 24 (C): CA 53.140 53.140 57.861 -4.721 RESID 24 (C): CB 37.298 37.298 26.222 11.076 RESID 24 (C): H 7.202 7.202 7.787 -0.585 RESID 25 (Q): N 113.006 113.006 117.954 -4.948 RESID 25 (Q): HA 4.425 4.425 4.606 -0.181 RESID 25 (Q): CA 52.378 52.378 54.311 -1.933 RESID 25 (Q): CB 27.346 27.346 28.799 -1.453 RESID 25 (Q): H 7.530 7.530 7.836 -0.306 RESID 26 (L): N 120.822 120.822 122.534 -1.712 RESID 26 (L): HA 4.418 4.418 4.917 -0.499 RESID 26 (L): CA 50.351 50.351 51.828 -1.477 RESID 26 (L): CB 38.607 38.607 43.173 -4.566 RESID 26 (L): H 7.077 7.077 8.332 -1.255 RESID 28 (S): N 113.519 113.519 118.316 -4.797 RESID 28 (S): HA 3.432 3.432 3.534 -0.102 RESID 28 (S): CA 55.055 55.055 59.089 -4.034 RESID 28 (S): CB 58.928 58.928 63.429 -4.501 RESID 28 (S): H 7.568 7.568 8.315 -0.747 RESID 29 (D): N 120.321 120.321 124.636 -4.315 RESID 29 (D): HA 4.768 4.768 4.515 0.253 RESID 29 (D): CA 49.670 49.670 53.934 -4.264 RESID 29 (D): CB 40.770 40.770 42.359 -1.589 RESID 29 (D): H 7.094 7.094 7.554 -0.460 RESID 30 (V): N 123.324 123.324 124.513 -1.189 RESID 30 (V): HA 4.396 4.396 4.800 -0.404 RESID 30 (V): CA 61.053 61.053 63.020 -1.968 RESID 30 (V): CB 29.280 29.280 33.046 -3.766 RESID 30 (V): H 8.334 8.334 8.558 -0.224 RESID 31 (G): N 107.906 107.906 108.028 -0.122 RESID 31 (G): CA 42.595 42.595 45.072 -2.477 RESID 31 (G): H 8.630 8.630 8.381 0.249 RESID 32 (K): N 121.083 121.083 120.733 0.350 RESID 32 (K): HA 4.486 4.486 4.478 0.008 RESID 32 (K): CA 51.744 51.744 54.800 -3.057 RESID 32 (K): CB 31.728 31.728 35.061 -3.333 RESID 32 (K): H 8.681 8.681 8.107 0.575 RESID 33 (G): N 106.479 106.479 107.554 -1.075 RESID 33 (G): CA 40.993 40.993 44.542 -3.549 RESID 33 (G): H 8.197 8.197 8.112 0.085 RESID 34 (K): N 115.872 115.872 118.416 -2.544 RESID 34 (K): HA 4.435 4.435 4.371 0.064 RESID 34 (K): CA 52.244 52.244 56.060 -3.816 RESID 34 (K): CB 29.671 29.671 32.299 -2.628 RESID 34 (K): H 8.133 8.133 8.291 -0.158 RESID 35 (A): N 123.180 123.180 123.103 0.077 RESID 35 (A): HA 3.835 3.835 4.646 -0.811 RESID 35 (A): CA 49.386 49.386 50.909 -1.523 RESID 35 (A): CB 16.399 16.399 20.530 -4.131 RESID 35 (A): H 7.783 7.783 7.249 0.534 RESID 36 (S): N 112.188 112.188 116.129 -3.941 RESID 36 (S): HA 3.957 3.957 4.808 -0.851 RESID 36 (S): CA 53.537 53.537 57.766 -4.229 RESID 36 (S): CB 59.837 59.837 64.003 -4.166 RESID 36 (S): H 7.715 7.715 8.476 -0.761 RESID 37 (F): N 121.398 121.398 125.216 -3.818 RESID 37 (F): HA 4.791 4.791 4.961 -0.170 RESID 37 (F): CA 52.740 52.740 57.512 -4.772 RESID 37 (F): CB 36.843 36.843 43.541 -6.698 RESID 37 (F): H 8.173 8.173 8.894 -0.721 RESID 38 (T): N 120.956 120.956 117.720 3.236 RESID 38 (T): HA 4.304 4.304 5.109 -0.805 RESID 38 (T): CA 61.451 61.451 60.318 1.133 RESID 38 (T): CB 4.676 4.676 69.571 -64.895 RESID 38 (T): H 9.024 9.024 7.387 1.637 RESID 39 (R): N 130.390 130.390 125.109 5.281 RESID 39 (R): HA 4.558 4.558 5.257 -0.699 RESID 39 (R): CA 48.684 48.684 52.833 -4.149 RESID 39 (R): CB 31.460 31.460 34.230 -2.770 RESID 39 (R): H 8.537 8.537 8.729 -0.192 RESID 40 (Y): N 115.573 115.573 120.852 -5.279 RESID 40 (Y): HA 5.570 5.570 5.351 0.219 RESID 40 (Y): CA 54.190 54.190 56.053 -1.863 RESID 40 (Y): CB 39.023 39.023 40.528 -1.504 RESID 40 (Y): H 8.835 8.835 8.655 0.180 RESID 41 (Y): N 121.351 121.351 120.078 1.273 RESID 41 (Y): HA 5.035 5.035 4.338 0.697 RESID 41 (Y): CA 51.929 51.929 57.126 -5.197 RESID 41 (Y): CB 38.745 38.745 41.650 -2.905 RESID 41 (Y): H 9.739 9.739 8.941 0.798 RESID 42 (Y): N 124.575 124.575 128.717 -4.142 RESID 42 (Y): HA 4.213 4.213 5.397 -1.184 RESID 42 (Y): CA 55.942 55.942 55.745 0.197 RESID 42 (Y): CB 36.688 36.688 42.395 -5.707 RESID 42 (Y): H 10.197 10.197 9.120 1.077 RESID 43 (N): N 126.065 126.065 122.726 3.339 RESID 43 (N): HA 4.400 4.400 5.292 -0.892 RESID 43 (N): CA 47.920 47.920 51.917 -3.997 RESID 43 (N): CB 35.394 35.394 41.291 -5.897 RESID 43 (N): H 7.641 7.641 8.455 -0.814 RESID 44 (E): N 124.387 124.387 125.553 -1.166 RESID 44 (E): HA 3.683 3.683 4.188 -0.505 RESID 44 (E): CA 55.858 55.858 59.676 -3.818 RESID 44 (E): CB 26.774 26.774 29.744 -2.970 RESID 44 (E): H 8.585 8.585 8.661 -0.076 RESID 45 (E): N 117.250 117.250 118.569 -1.319 RESID 45 (E): HA 3.924 3.924 4.136 -0.212 RESID 45 (E): CA 56.178 56.178 58.605 -2.426 RESID 45 (E): CB 26.521 26.521 29.384 -2.863 RESID 45 (E): H 7.850 7.850 8.676 -0.826 RESID 46 (S): N 111.371 111.371 111.630 -0.259 RESID 46 (S): HA 4.326 4.326 4.567 -0.241 RESID 46 (S): CA 54.627 54.627 57.539 -2.912 RESID 46 (S): CB 62.220 62.220 64.291 -2.071 RESID 46 (S): H 7.144 7.144 7.487 -0.343 RESID 47 (G): N 112.897 112.897 110.038 2.859 RESID 47 (G): CA 43.013 43.013 46.218 -3.205 RESID 47 (G): H 8.324 8.324 7.493 0.831 RESID 48 (K): N 116.209 116.209 119.279 -3.070 RESID 48 (K): HA 4.563 4.563 4.664 -0.101 RESID 48 (K): CA 50.794 50.794 53.920 -3.126 RESID 48 (K): CB 32.796 32.796 35.383 -2.587 RESID 48 (K): H 7.152 7.152 7.739 -0.587 RESID 49 (C): N 119.291 119.291 119.719 -0.428 RESID 49 (C): HA 5.230 5.230 5.540 -0.310 RESID 49 (C): CA 55.771 55.771 57.782 -2.011 RESID 49 (C): CB 44.705 44.705 30.267 14.438 RESID 49 (C): H 8.517 8.517 8.487 0.030 RESID 50 (E): N 126.203 126.203 123.526 2.677 RESID 50 (E): HA 4.699 4.699 4.716 -0.017 RESID 50 (E): CA 51.712 51.712 55.862 -4.150 RESID 50 (E): CB 30.507 30.507 32.879 -2.372 RESID 50 (E): H 8.965 8.965 9.251 -0.286 RESID 51 (T): N 108.918 108.918 112.024 -3.106 RESID 51 (T): HA 5.064 5.064 5.659 -0.595 RESID 51 (T): CA 57.801 57.801 60.784 -2.983 RESID 51 (T): CB 7.717 7.717 71.985 -64.268 RESID 51 (T): H 8.070 8.070 8.330 -0.260 RESID 52 (F): N 119.261 119.261 118.178 1.083 RESID 52 (F): HA 4.746 4.746 4.844 -0.098 RESID 52 (F): CA 52.941 52.941 55.882 -2.941 RESID 52 (F): CB 38.104 38.104 40.448 -2.344 RESID 52 (F): H 9.144 9.144 9.053 0.091 RESID 53 (I): N 119.982 119.982 120.012 -0.030 RESID 53 (I): HA 4.428 4.428 4.680 -0.252 RESID 53 (I): CA 55.916 55.916 61.433 -5.517 RESID 53 (I): CB 33.583 33.583 39.288 -5.705 RESID 53 (I): H 8.067 8.067 8.508 -0.441 RESID 54 (Y): N 127.803 127.803 126.252 1.551 RESID 54 (Y): HA 4.940 4.940 5.211 -0.271 RESID 54 (Y): CA 51.542 51.542 56.278 -4.736 RESID 54 (Y): CB 39.425 39.425 42.693 -3.268 RESID 54 (Y): H 9.047 9.047 8.997 0.050 RESID 55 (G): N 113.856 113.856 112.809 1.047 RESID 55 (G): CA 43.424 43.424 44.136 -0.712 RESID 55 (G): H 8.849 8.849 7.537 1.312 RESID 56 (G): N 111.910 111.910 106.499 5.411 RESID 56 (G): CA 42.714 42.714 44.542 -1.828 RESID 56 (G): H 8.904 8.904 7.702 1.202 RESID 57 (V): N 119.311 119.311 123.729 -4.418 RESID 57 (V): HA 4.290 4.290 4.055 0.235 RESID 57 (V): CA 58.086 58.086 62.516 -4.430 RESID 57 (V): CB 32.263 32.263 32.164 0.099 RESID 57 (V): H 7.603 7.603 7.700 -0.097 RESID 58 (G): N 111.807 111.807 115.568 -3.761 RESID 58 (G): CA 42.686 42.686 45.226 -2.540 RESID 58 (G): H 8.897 8.897 8.524 0.373 RESID 59 (G): N 114.314 114.314 111.390 2.924 RESID 59 (G): CA 40.873 40.873 44.155 -3.282 RESID 59 (G): H 9.338 9.338 8.244 1.094 RESID 60 (N): N 120.029 120.029 117.583 2.446 RESID 60 (N): HA 4.853 4.853 4.463 0.390 RESID 60 (N): CA 48.714 48.714 54.364 -5.651 RESID 60 (N): CB 37.573 37.573 37.524 0.049 RESID 60 (N): H 9.177 9.177 8.526 0.651 RESID 61 (S): N 108.169 108.169 116.329 -8.160 RESID 61 (S): HA 4.144 4.144 4.556 -0.412 RESID 61 (S): CA 56.686 56.686 58.729 -2.043 RESID 61 (S): CB 60.555 60.555 63.699 -3.144 RESID 61 (S): H 7.739 7.739 8.717 -0.978 RESID 62 (N): N 124.858 124.858 119.896 4.962 RESID 62 (N): HA 4.670 4.670 4.931 -0.261 RESID 62 (N): CA 48.046 48.046 53.557 -5.511 RESID 62 (N): CB 32.231 32.231 38.585 -6.354 RESID 62 (N): H 8.174 8.174 8.477 -0.303 RESID 63 (N): N 117.575 117.575 119.420 -1.845 RESID 63 (N): HA 4.656 4.656 4.891 -0.235 RESID 63 (N): CA 50.500 50.500 52.798 -2.298 RESID 63 (N): CB 36.120 36.120 37.760 -1.640 RESID 63 (N): H 6.198 6.198 8.152 -1.954 RESID 64 (F): N 123.416 123.416 121.680 1.736 RESID 64 (F): HA 4.930 4.930 4.789 0.141 RESID 64 (F): C 171.129 171.129 175.831 -4.702 RESID 64 (F): CA 53.136 53.136 57.102 -3.966 RESID 64 (F): CB 40.065 40.065 43.071 -3.006 RESID 64 (F): H 9.770 9.770 8.004 1.766 RESID 65 (L): N 121.524 121.524 121.674 -0.150 RESID 65 (L): HA 4.135 4.135 4.868 -0.733 RESID 65 (L): CA 54.741 54.741 56.353 -1.612 RESID 65 (L): CB 39.887 39.887 41.266 -1.379 RESID 65 (L): H 9.741 9.741 8.868 0.873 RESID 66 (T): N 102.391 102.391 111.553 -9.162 RESID 66 (T): HA 4.498 4.498 4.301 0.197 RESID 66 (T): CA 55.536 55.536 63.370 -7.834 RESID 66 (T): CB 9.357 9.357 69.287 -59.931 RESID 66 (T): H 7.102 7.102 7.870 -0.768 RESID 67 (K): N 124.404 124.404 116.882 7.522 RESID 67 (K): HA 4.355 4.355 4.245 0.110 RESID 67 (K): CA 55.819 55.819 57.624 -1.805 RESID 67 (K): CB 29.013 29.013 32.359 -3.346 RESID 67 (K): H 8.097 8.097 8.868 -0.771 RESID 68 (E): N 117.327 117.327 120.657 -3.330 RESID 68 (E): HA 3.618 3.618 3.947 -0.329 RESID 68 (E): CA 57.554 57.554 59.499 -1.945 RESID 68 (E): CB 25.710 25.710 29.239 -3.529 RESID 68 (E): H 8.549 8.549 8.628 -0.079 RESID 69 (D): N 119.744 119.744 118.680 1.064 RESID 69 (D): HA 4.144 4.144 4.104 0.040 RESID 69 (D): CA 54.546 54.546 56.235 -1.689 RESID 69 (D): CB 38.443 38.443 39.661 -1.218 RESID 69 (D): H 7.724 7.724 8.424 -0.700 RESID 70 (C): N 118.793 118.793 116.863 1.930 RESID 70 (C): HA 3.826 3.826 4.421 -0.595 RESID 70 (C): CA 55.949 55.949 60.837 -4.888 RESID 70 (C): CB 39.155 39.155 27.352 11.803 RESID 70 (C): H 6.678 6.678 7.209 -0.531 RESID 71 (C): N 120.522 120.522 117.819 2.703 RESID 71 (C): HA 3.808 3.808 4.510 -0.702 RESID 71 (C): CA 55.951 55.951 57.982 -2.031 RESID 71 (C): CB 39.102 39.102 26.076 13.026 RESID 71 (C): H 8.875 8.875 7.880 0.995 RESID 72 (R): N 120.053 120.053 120.611 -0.558 RESID 72 (R): HA 3.728 3.728 4.385 -0.657 RESID 72 (R): CA 56.512 56.512 57.136 -0.624 RESID 72 (R): CB 27.263 27.263 32.205 -4.942 RESID 72 (R): H 8.071 8.071 8.138 -0.067 RESID 73 (E): N 115.344 115.344 119.455 -4.111 RESID 73 (E): HA 4.031 4.031 4.284 -0.253 RESID 73 (E): CA 55.948 55.948 58.122 -2.174 RESID 73 (E): CB 28.275 28.275 29.980 -1.705 RESID 73 (E): H 7.316 7.316 8.308 -0.992 RESID 74 (C): N 111.421 111.421 117.750 -6.329 RESID 74 (C): HA 4.724 4.724 4.617 0.107 RESID 74 (C): CA 50.923 50.923 57.808 -6.885 RESID 74 (C): CB 39.997 39.997 27.113 12.884 RESID 74 (C): H 7.791 7.791 8.247 -0.456 RESID 75 (A): N 121.347 121.347 124.638 -3.291 RESID 75 (A): HA 4.172 4.172 3.856 0.316 RESID 75 (A): CA 50.210 50.210 54.903 -4.692 RESID 75 (A): CB 17.833 17.833 18.485 -0.652 RESID 75 (A): H 7.867 7.867 8.359 -0.492 RESID 76 (Q): N 119.667 119.667 117.259 2.408 RESID 76 (Q): HA 4.194 4.194 4.118 0.076 RESID 76 (Q): CA 52.706 52.706 56.968 -4.262 RESID 76 (Q): CB 25.658 25.658 28.451 -2.793 RESID 76 (Q): H 8.365 8.365 8.472 -0.107 RESID 77 (G): N 108.916 108.916 104.605 4.311 RESID 77 (G): CA 42.555 42.555 45.068 -2.513 RESID 77 (G): H 8.144 8.144 7.897 0.247 RESID 78 (S): N 115.911 115.911 114.974 0.937 RESID 78 (S): HA 4.324 4.324 4.499 -0.175 RESID 78 (S): CA 55.529 55.529 58.481 -2.952 RESID 78 (S): CB 61.064 61.064 63.656 -2.592 RESID 78 (S): H 7.891 7.891 8.245 -0.354 N HA C CA CB H RESID 23 (K): -1.413 -0.185 ----- -2.812 -3.025 0.035 RESID 24 (C): -5.163 -0.076 ----- -4.721 11.076 -0.585 RESID 25 (Q): -4.948 -0.181 ----- -1.933 -1.453 -0.306 RESID 26 (L): -1.712 -0.499 ----- -1.477 -4.566 -1.255 RESID 28 (S): -4.797 -0.102 ----- -4.034 -4.501 -0.747 RESID 29 (D): -4.315 0.253 ----- -4.264 -1.589 -0.460 RESID 30 (V): -1.189 -0.404 ----- -1.968 -3.766 -0.224 RESID 31 (G): -0.122 ----- ----- -2.477 ----- 0.249 RESID 32 (K): 0.350 0.008 ----- -3.057 -3.333 0.575 RESID 33 (G): -1.075 ----- ----- -3.549 ----- 0.085 RESID 34 (K): -2.544 0.064 ----- -3.816 -2.628 -0.158 RESID 35 (A): 0.077 -0.811 ----- -1.523 -4.131 0.534 RESID 36 (S): -3.941 -0.851 ----- -4.229 -4.166 -0.761 RESID 37 (F): -3.818 -0.170 ----- -4.772 -6.698 -0.721 RESID 38 (T): 3.236 -0.805 ----- 1.133 -64.895 1.637 RESID 39 (R): 5.281 -0.699 ----- -4.149 -2.770 -0.192 RESID 40 (Y): -5.279 0.219 ----- -1.863 -1.504 0.180 RESID 41 (Y): 1.273 0.697 ----- -5.197 -2.905 0.798 RESID 42 (Y): -4.142 -1.184 ----- 0.197 -5.707 1.077 RESID 43 (N): 3.339 -0.892 ----- -3.997 -5.897 -0.814 RESID 44 (E): -1.166 -0.505 ----- -3.818 -2.970 -0.076 RESID 45 (E): -1.319 -0.212 ----- -2.426 -2.863 -0.826 RESID 46 (S): -0.259 -0.241 ----- -2.912 -2.071 -0.343 RESID 47 (G): 2.859 ----- ----- -3.205 ----- 0.831 RESID 48 (K): -3.070 -0.101 ----- -3.126 -2.587 -0.587 RESID 49 (C): -0.428 -0.310 ----- -2.011 14.438 0.030 RESID 50 (E): 2.677 -0.017 ----- -4.150 -2.372 -0.286 RESID 51 (T): -3.106 -0.595 ----- -2.983 -64.268 -0.260 RESID 52 (F): 1.083 -0.098 ----- -2.941 -2.344 0.091 RESID 53 (I): -0.030 -0.252 ----- -5.517 -5.705 -0.441 RESID 54 (Y): 1.551 -0.271 ----- -4.736 -3.268 0.050 RESID 55 (G): 1.047 ----- ----- -0.712 ----- 1.312 RESID 56 (G): 5.411 ----- ----- -1.828 ----- 1.202 RESID 57 (V): -4.418 0.235 ----- -4.430 0.099 -0.097 RESID 58 (G): -3.761 ----- ----- -2.540 ----- 0.373 RESID 59 (G): 2.924 ----- ----- -3.282 ----- 1.094 RESID 60 (N): 2.446 0.390 ----- -5.651 0.049 0.651 RESID 61 (S): -8.160 -0.412 ----- -2.043 -3.144 -0.978 RESID 62 (N): 4.962 -0.261 ----- -5.511 -6.354 -0.303 RESID 63 (N): -1.845 -0.235 ----- -2.298 -1.640 -1.954 RESID 64 (F): 1.736 0.141 -4.702 -3.966 -3.006 1.766 RESID 65 (L): -0.150 -0.733 ----- -1.612 -1.379 0.873 RESID 66 (T): -9.162 0.197 ----- -7.834 -59.931 -0.768 RESID 67 (K): 7.522 0.110 ----- -1.805 -3.346 -0.771 RESID 68 (E): -3.330 -0.329 ----- -1.945 -3.529 -0.079 RESID 69 (D): 1.064 0.040 ----- -1.689 -1.218 -0.700 RESID 70 (C): 1.930 -0.595 ----- -4.888 11.803 -0.531 RESID 71 (C): 2.703 -0.702 ----- -2.031 13.026 0.995 RESID 72 (R): -0.558 -0.657 ----- -0.624 -4.942 -0.067 RESID 73 (E): -4.111 -0.253 ----- -2.174 -1.705 -0.992 RESID 74 (C): -6.329 0.107 ----- -6.885 12.884 -0.456 RESID 75 (A): -3.291 0.316 ----- -4.692 -0.652 -0.492 RESID 76 (Q): 2.408 0.076 ----- -4.262 -2.793 -0.107 RESID 77 (G): 4.311 ----- ----- -2.513 ----- 0.247 RESID 78 (S): 0.937 -0.175 ----- -2.952 -2.592 -0.354 DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 56 Average Difference: 0.639 +/- 3.540 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 64 Average Difference: 0.212 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 4.702 ppm Count: 1 Average Difference: 4.702 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.558 ppm Count: 56 Average Difference: 3.158 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 16.593 ppm Count: 48 Average Difference: 5.168 +/- 15.934 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 56 Average Difference: 0.056 +/- 0.740 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.112 2.025 RESID 22 (K): HA 3.940 3.940 4.200 -0.260 RESID 22 (K): CA 55.888 55.888 57.999 -2.111 RESID 22 (K): CB 29.130 29.130 32.472 -3.342 RESID 22 (K): H 8.427 8.427 8.556 -0.129 RESID 23 (K): N 117.027 117.027 119.320 -2.293 RESID 23 (K): HA 3.901 3.901 4.046 -0.145 RESID 23 (K): CA 55.805 55.805 58.386 -2.580 RESID 23 (K): CB 29.212 29.212 31.987 -2.775 RESID 23 (K): H 8.330 8.330 8.343 -0.013 RESID 24 (C): N 113.784 113.784 118.609 -4.825 RESID 24 (C): HA 4.373 4.373 4.305 0.068 RESID 24 (C): CA 53.140 53.140 59.623 -6.483 RESID 24 (C): CB 37.298 37.298 26.716 10.582 RESID 24 (C): H 7.202 7.202 7.686 -0.484 RESID 25 (Q): N 113.006 113.006 119.675 -6.669 RESID 25 (Q): HA 4.425 4.425 4.529 -0.104 RESID 25 (Q): CA 52.378 52.378 54.879 -2.501 RESID 25 (Q): CB 27.346 27.346 28.645 -1.298 RESID 25 (Q): H 7.530 7.530 7.804 -0.274 RESID 26 (L): N 120.822 120.822 122.400 -1.578 RESID 26 (L): HA 4.418 4.418 4.763 -0.345 RESID 26 (L): CA 50.351 50.351 51.696 -1.345 RESID 26 (L): CB 38.607 38.607 43.073 -4.466 RESID 26 (L): H 7.077 7.077 7.989 -0.912 RESID 28 (S): N 113.519 113.519 117.788 -4.269 RESID 28 (S): HA 3.432 3.432 3.828 -0.396 RESID 28 (S): CA 55.055 55.055 58.057 -3.002 RESID 28 (S): CB 58.928 58.928 62.603 -3.675 RESID 28 (S): H 7.568 7.568 8.253 -0.685 RESID 29 (D): N 120.321 120.321 126.326 -6.005 RESID 29 (D): HA 4.768 4.768 4.896 -0.128 RESID 29 (D): CA 49.670 49.670 53.693 -4.023 RESID 29 (D): CB 40.770 40.770 42.920 -2.150 RESID 29 (D): H 7.094 7.094 8.361 -1.267 RESID 30 (V): N 123.324 123.324 126.060 -2.736 RESID 30 (V): HA 4.396 4.396 4.115 0.281 RESID 30 (V): CA 61.053 61.053 63.389 -2.336 RESID 30 (V): CB 29.280 29.280 32.419 -3.139 RESID 30 (V): H 8.334 8.334 8.764 -0.430 RESID 31 (G): N 107.906 107.906 106.915 0.991 RESID 31 (G): CA 42.595 42.595 45.713 -3.118 RESID 31 (G): H 8.630 8.630 8.409 0.221 RESID 32 (K): N 121.083 121.083 121.236 -0.153 RESID 32 (K): HA 4.486 4.486 4.385 0.101 RESID 32 (K): CA 51.744 51.744 54.606 -2.862 RESID 32 (K): CB 31.728 31.728 34.996 -3.268 RESID 32 (K): H 8.681 8.681 8.001 0.680 RESID 33 (G): N 106.479 106.479 106.831 -0.352 RESID 33 (G): CA 40.993 40.993 44.553 -3.560 RESID 33 (G): H 8.197 8.197 8.016 0.181 RESID 34 (K): N 115.872 115.872 118.556 -2.684 RESID 34 (K): HA 4.435 4.435 4.243 0.192 RESID 34 (K): CA 52.244 52.244 56.295 -4.051 RESID 34 (K): CB 29.671 29.671 32.465 -2.794 RESID 34 (K): H 8.133 8.133 8.403 -0.270 RESID 35 (A): N 123.180 123.180 123.802 -0.622 RESID 35 (A): HA 3.835 3.835 4.728 -0.893 RESID 35 (A): CA 49.386 49.386 50.778 -1.392 RESID 35 (A): CB 16.399 16.399 18.600 -2.201 RESID 35 (A): H 7.783 7.783 7.633 0.150 RESID 36 (S): N 112.188 112.188 116.457 -4.269 RESID 36 (S): HA 3.957 3.957 4.545 -0.588 RESID 36 (S): CA 53.537 53.537 58.826 -5.289 RESID 36 (S): CB 59.837 59.837 62.179 -2.342 RESID 36 (S): H 7.715 7.715 8.191 -0.476 RESID 37 (F): N 121.398 121.398 126.146 -4.748 RESID 37 (F): HA 4.791 4.791 4.826 -0.035 RESID 37 (F): CA 52.740 52.740 57.011 -4.271 RESID 37 (F): CB 36.843 36.843 43.311 -6.468 RESID 37 (F): H 8.173 8.173 8.953 -0.780 RESID 38 (T): N 120.956 120.956 118.068 2.888 RESID 38 (T): HA 4.304 4.304 5.303 -0.999 RESID 38 (T): CA 61.451 61.451 60.834 0.617 RESID 38 (T): CB 4.676 4.676 69.554 -64.878 RESID 38 (T): H 9.024 9.024 8.139 0.885 RESID 39 (R): N 130.390 130.390 124.793 5.597 RESID 39 (R): HA 4.558 4.558 5.190 -0.632 RESID 39 (R): CA 48.684 48.684 52.762 -4.078 RESID 39 (R): CB 31.460 31.460 34.338 -2.878 RESID 39 (R): H 8.537 8.537 8.946 -0.409 RESID 40 (Y): N 115.573 115.573 120.566 -4.993 RESID 40 (Y): HA 5.570 5.570 5.129 0.441 RESID 40 (Y): CA 54.190 54.190 58.939 -4.749 RESID 40 (Y): CB 39.023 39.023 39.530 -0.507 RESID 40 (Y): H 8.835 8.835 9.046 -0.211 RESID 41 (Y): N 121.351 121.351 127.344 -5.993 RESID 41 (Y): HA 5.035 5.035 5.349 -0.314 RESID 41 (Y): CA 51.929 51.929 56.657 -4.728 RESID 41 (Y): CB 38.745 38.745 41.310 -2.565 RESID 41 (Y): H 9.739 9.739 9.563 0.176 RESID 42 (Y): N 124.575 124.575 128.585 -4.010 RESID 42 (Y): HA 4.213 4.213 5.441 -1.228 RESID 42 (Y): CA 55.942 55.942 55.965 -0.023 RESID 42 (Y): CB 36.688 36.688 42.881 -6.193 RESID 42 (Y): H 10.197 10.197 9.427 0.770 RESID 43 (N): N 126.065 126.065 122.565 3.500 RESID 43 (N): HA 4.400 4.400 5.138 -0.738 RESID 43 (N): CA 47.920 47.920 51.763 -3.842 RESID 43 (N): CB 35.394 35.394 41.449 -6.055 RESID 43 (N): H 7.641 7.641 8.294 -0.653 RESID 44 (E): N 124.387 124.387 124.304 0.083 RESID 44 (E): HA 3.683 3.683 4.106 -0.423 RESID 44 (E): CA 55.858 55.858 58.090 -2.232 RESID 44 (E): CB 26.774 26.774 29.807 -3.033 RESID 44 (E): H 8.585 8.585 8.718 -0.133 RESID 45 (E): N 117.250 117.250 117.430 -0.180 RESID 45 (E): HA 3.924 3.924 4.143 -0.219 RESID 45 (E): CA 56.178 56.178 58.349 -2.171 RESID 45 (E): CB 26.521 26.521 29.497 -2.976 RESID 45 (E): H 7.850 7.850 8.311 -0.461 RESID 46 (S): N 111.371 111.371 110.924 0.447 RESID 46 (S): HA 4.326 4.326 4.586 -0.260 RESID 46 (S): CA 54.627 54.627 58.489 -3.862 RESID 46 (S): CB 62.220 62.220 65.948 -3.728 RESID 46 (S): H 7.144 7.144 7.637 -0.493 RESID 47 (G): N 112.897 112.897 112.361 0.536 RESID 47 (G): CA 43.013 43.013 46.124 -3.111 RESID 47 (G): H 8.324 8.324 8.052 0.272 RESID 48 (K): N 116.209 116.209 117.524 -1.315 RESID 48 (K): HA 4.563 4.563 4.820 -0.257 RESID 48 (K): CA 50.794 50.794 54.001 -3.207 RESID 48 (K): CB 32.796 32.796 36.209 -3.413 RESID 48 (K): H 7.152 7.152 7.392 -0.240 RESID 49 (C): N 119.291 119.291 119.204 0.087 RESID 49 (C): HA 5.230 5.230 5.760 -0.530 RESID 49 (C): CA 55.771 55.771 57.635 -1.864 RESID 49 (C): CB 44.705 44.705 30.916 13.789 RESID 49 (C): H 8.517 8.517 8.549 -0.032 RESID 50 (E): N 126.203 126.203 123.029 3.174 RESID 50 (E): HA 4.699 4.699 4.755 -0.056 RESID 50 (E): CA 51.712 51.712 55.691 -3.979 RESID 50 (E): CB 30.507 30.507 31.838 -1.331 RESID 50 (E): H 8.965 8.965 9.674 -0.709 RESID 51 (T): N 108.918 108.918 112.456 -3.538 RESID 51 (T): HA 5.064 5.064 5.378 -0.314 RESID 51 (T): CA 57.801 57.801 60.761 -2.961 RESID 51 (T): CB 7.717 7.717 70.094 -62.377 RESID 51 (T): H 8.070 8.070 8.465 -0.395 RESID 52 (F): N 119.261 119.261 125.073 -5.812 RESID 52 (F): HA 4.746 4.746 4.901 -0.155 RESID 52 (F): CA 52.941 52.941 56.414 -3.473 RESID 52 (F): CB 38.104 38.104 43.288 -5.184 RESID 52 (F): H 9.144 9.144 9.313 -0.169 RESID 53 (I): N 119.982 119.982 120.560 -0.578 RESID 53 (I): HA 4.428 4.428 4.666 -0.238 RESID 53 (I): CA 55.916 55.916 60.004 -4.088 RESID 53 (I): CB 33.583 33.583 39.572 -5.989 RESID 53 (I): H 8.067 8.067 6.707 1.360 RESID 54 (Y): N 127.803 127.803 125.482 2.321 RESID 54 (Y): HA 4.940 4.940 5.215 -0.275 RESID 54 (Y): CA 51.542 51.542 56.573 -5.031 RESID 54 (Y): CB 39.425 39.425 43.151 -3.726 RESID 54 (Y): H 9.047 9.047 9.221 -0.174 RESID 55 (G): N 113.856 113.856 109.249 4.607 RESID 55 (G): CA 43.424 43.424 44.392 -0.968 RESID 55 (G): H 8.849 8.849 8.027 0.822 RESID 56 (G): N 111.910 111.910 106.663 5.247 RESID 56 (G): CA 42.714 42.714 44.172 -1.458 RESID 56 (G): H 8.904 8.904 6.739 2.165 RESID 57 (V): N 119.311 119.311 121.379 -2.068 RESID 57 (V): HA 4.290 4.290 4.208 0.082 RESID 57 (V): CA 58.086 58.086 62.347 -4.261 RESID 57 (V): CB 32.263 32.263 33.161 -0.898 RESID 57 (V): H 7.603 7.603 7.810 -0.207 RESID 58 (G): N 111.807 111.807 110.755 1.052 RESID 58 (G): CA 42.686 42.686 45.275 -2.588 RESID 58 (G): H 8.897 8.897 8.522 0.375 RESID 59 (G): N 114.314 114.314 112.000 2.314 RESID 59 (G): CA 40.873 40.873 43.992 -3.119 RESID 59 (G): H 9.338 9.338 7.950 1.388 RESID 60 (N): N 120.029 120.029 118.663 1.366 RESID 60 (N): HA 4.853 4.853 4.873 -0.020 RESID 60 (N): CA 48.714 48.714 53.696 -4.981 RESID 60 (N): CB 37.573 37.573 39.090 -1.517 RESID 60 (N): H 9.177 9.177 8.652 0.525 RESID 61 (S): N 108.169 108.169 115.361 -7.192 RESID 61 (S): HA 4.144 4.144 4.221 -0.077 RESID 61 (S): CA 56.686 56.686 58.688 -2.002 RESID 61 (S): CB 60.555 60.555 63.847 -3.292 RESID 61 (S): H 7.739 7.739 8.348 -0.609 RESID 62 (N): N 124.858 124.858 119.210 5.648 RESID 62 (N): HA 4.670 4.670 3.990 0.680 RESID 62 (N): CA 48.046 48.046 53.869 -5.823 RESID 62 (N): CB 32.231 32.231 36.876 -4.645 RESID 62 (N): H 8.174 8.174 8.178 -0.004 RESID 63 (N): N 117.575 117.575 114.998 2.577 RESID 63 (N): HA 4.656 4.656 4.900 -0.244 RESID 63 (N): CA 50.500 50.500 52.386 -1.886 RESID 63 (N): CB 36.120 36.120 41.630 -5.510 RESID 63 (N): H 6.198 6.198 7.004 -0.806 RESID 64 (F): N 123.416 123.416 121.459 1.957 RESID 64 (F): HA 4.930 4.930 4.908 0.022 RESID 64 (F): C 171.129 171.129 175.806 -4.677 RESID 64 (F): CA 53.136 53.136 57.049 -3.913 RESID 64 (F): CB 40.065 40.065 41.871 -1.806 RESID 64 (F): H 9.770 9.770 8.962 0.808 RESID 65 (L): N 121.524 121.524 121.703 -0.179 RESID 65 (L): HA 4.135 4.135 4.726 -0.591 RESID 65 (L): CA 54.741 54.741 55.921 -1.180 RESID 65 (L): CB 39.887 39.887 41.840 -1.953 RESID 65 (L): H 9.741 9.741 8.837 0.904 RESID 66 (T): N 102.391 102.391 112.622 -10.231 RESID 66 (T): HA 4.498 4.498 4.357 0.141 RESID 66 (T): CA 55.536 55.536 63.174 -7.638 RESID 66 (T): CB 9.357 9.357 69.494 -60.137 RESID 66 (T): H 7.102 7.102 7.908 -0.806 RESID 67 (K): N 124.404 124.404 118.815 5.589 RESID 67 (K): HA 4.355 4.355 4.239 0.116 RESID 67 (K): CA 55.819 55.819 57.172 -1.353 RESID 67 (K): CB 29.013 29.013 33.000 -3.987 RESID 67 (K): H 8.097 8.097 8.401 -0.304 RESID 68 (E): N 117.327 117.327 120.818 -3.491 RESID 68 (E): HA 3.618 3.618 3.830 -0.212 RESID 68 (E): CA 57.554 57.554 59.156 -1.602 RESID 68 (E): CB 25.710 25.710 29.265 -3.555 RESID 68 (E): H 8.549 8.549 8.612 -0.063 RESID 69 (D): N 119.744 119.744 119.953 -0.209 RESID 69 (D): HA 4.144 4.144 4.053 0.091 RESID 69 (D): CA 54.546 54.546 56.416 -1.869 RESID 69 (D): CB 38.443 38.443 40.123 -1.681 RESID 69 (D): H 7.724 7.724 7.875 -0.151 RESID 70 (C): N 118.793 118.793 118.687 0.106 RESID 70 (C): HA 3.826 3.826 3.974 -0.148 RESID 70 (C): CA 55.949 55.949 60.785 -4.836 RESID 70 (C): CB 39.155 39.155 26.909 12.246 RESID 70 (C): H 6.678 6.678 7.214 -0.536 RESID 71 (C): N 120.522 120.522 118.138 2.384 RESID 71 (C): HA 3.808 3.808 4.221 -0.413 RESID 71 (C): CA 55.951 55.951 57.845 -1.894 RESID 71 (C): CB 39.102 39.102 25.413 13.689 RESID 71 (C): H 8.875 8.875 7.855 1.020 RESID 72 (R): N 120.053 120.053 121.640 -1.587 RESID 72 (R): HA 3.728 3.728 4.371 -0.643 RESID 72 (R): CA 56.512 56.512 56.539 -0.027 RESID 72 (R): CB 27.263 27.263 31.272 -4.009 RESID 72 (R): H 8.071 8.071 7.518 0.553 RESID 73 (E): N 115.344 115.344 119.239 -3.895 RESID 73 (E): HA 4.031 4.031 4.237 -0.206 RESID 73 (E): CA 55.948 55.948 58.853 -2.905 RESID 73 (E): CB 28.275 28.275 29.922 -1.647 RESID 73 (E): H 7.316 7.316 8.274 -0.958 RESID 74 (C): N 111.421 111.421 117.543 -6.122 RESID 74 (C): HA 4.724 4.724 4.540 0.184 RESID 74 (C): CA 50.923 50.923 59.387 -8.464 RESID 74 (C): CB 39.997 39.997 26.157 13.840 RESID 74 (C): H 7.791 7.791 8.391 -0.600 RESID 75 (A): N 121.347 121.347 122.105 -0.758 RESID 75 (A): HA 4.172 4.172 3.911 0.261 RESID 75 (A): CA 50.210 50.210 54.356 -4.146 RESID 75 (A): CB 17.833 17.833 18.429 -0.596 RESID 75 (A): H 7.867 7.867 8.104 -0.237 RESID 76 (Q): N 119.667 119.667 116.812 2.855 RESID 76 (Q): HA 4.194 4.194 4.116 0.078 RESID 76 (Q): CA 52.706 52.706 56.946 -4.240 RESID 76 (Q): CB 25.658 25.658 28.412 -2.754 RESID 76 (Q): H 8.365 8.365 7.862 0.503 RESID 77 (G): N 108.916 108.916 106.887 2.029 RESID 77 (G): CA 42.555 42.555 45.963 -3.408 RESID 77 (G): H 8.144 8.144 8.271 -0.127 RESID 78 (S): N 115.911 115.911 114.408 1.503 RESID 78 (S): HA 4.324 4.324 4.486 -0.162 RESID 78 (S): CA 55.529 55.529 58.782 -3.253 RESID 78 (S): CB 61.064 61.064 64.500 -3.436 RESID 78 (S): H 7.891 7.891 7.692 0.199 N HA C CA CB H RESID 23 (K): -2.293 -0.145 ----- -2.580 -2.775 -0.013 RESID 24 (C): -4.825 0.068 ----- -6.483 10.582 -0.484 RESID 25 (Q): -6.669 -0.104 ----- -2.501 -1.298 -0.274 RESID 26 (L): -1.578 -0.345 ----- -1.345 -4.466 -0.912 RESID 28 (S): -4.269 -0.396 ----- -3.002 -3.675 -0.685 RESID 29 (D): -6.005 -0.128 ----- -4.023 -2.150 -1.267 RESID 30 (V): -2.736 0.281 ----- -2.336 -3.139 -0.430 RESID 31 (G): 0.991 ----- ----- -3.118 ----- 0.221 RESID 32 (K): -0.153 0.101 ----- -2.862 -3.268 0.680 RESID 33 (G): -0.352 ----- ----- -3.560 ----- 0.181 RESID 34 (K): -2.684 0.192 ----- -4.051 -2.794 -0.270 RESID 35 (A): -0.622 -0.893 ----- -1.392 -2.201 0.150 RESID 36 (S): -4.269 -0.588 ----- -5.289 -2.342 -0.476 RESID 37 (F): -4.748 -0.035 ----- -4.271 -6.468 -0.780 RESID 38 (T): 2.888 -0.999 ----- 0.617 -64.878 0.885 RESID 39 (R): 5.597 -0.632 ----- -4.078 -2.878 -0.409 RESID 40 (Y): -4.993 0.441 ----- -4.749 -0.507 -0.211 RESID 41 (Y): -5.993 -0.314 ----- -4.728 -2.565 0.176 RESID 42 (Y): -4.010 -1.228 ----- -0.023 -6.193 0.770 RESID 43 (N): 3.500 -0.738 ----- -3.842 -6.055 -0.653 RESID 44 (E): 0.083 -0.423 ----- -2.232 -3.033 -0.133 RESID 45 (E): -0.180 -0.219 ----- -2.171 -2.976 -0.461 RESID 46 (S): 0.447 -0.260 ----- -3.862 -3.728 -0.493 RESID 47 (G): 0.536 ----- ----- -3.111 ----- 0.272 RESID 48 (K): -1.315 -0.257 ----- -3.207 -3.413 -0.240 RESID 49 (C): 0.087 -0.530 ----- -1.864 13.789 -0.032 RESID 50 (E): 3.174 -0.056 ----- -3.979 -1.331 -0.709 RESID 51 (T): -3.538 -0.314 ----- -2.961 -62.377 -0.395 RESID 52 (F): -5.812 -0.155 ----- -3.473 -5.184 -0.169 RESID 53 (I): -0.578 -0.238 ----- -4.088 -5.989 1.360 RESID 54 (Y): 2.321 -0.275 ----- -5.031 -3.726 -0.174 RESID 55 (G): 4.607 ----- ----- -0.968 ----- 0.822 RESID 56 (G): 5.247 ----- ----- -1.458 ----- 2.165 RESID 57 (V): -2.068 0.082 ----- -4.261 -0.898 -0.207 RESID 58 (G): 1.052 ----- ----- -2.588 ----- 0.375 RESID 59 (G): 2.314 ----- ----- -3.119 ----- 1.388 RESID 60 (N): 1.366 -0.020 ----- -4.981 -1.517 0.525 RESID 61 (S): -7.192 -0.077 ----- -2.002 -3.292 -0.609 RESID 62 (N): 5.648 0.680 ----- -5.823 -4.645 -0.004 RESID 63 (N): 2.577 -0.244 ----- -1.886 -5.510 -0.806 RESID 64 (F): 1.957 0.022 -4.677 -3.913 -1.806 0.808 RESID 65 (L): -0.179 -0.591 ----- -1.180 -1.953 0.904 RESID 66 (T): -10.231 0.141 ----- -7.638 -60.137 -0.806 RESID 67 (K): 5.589 0.116 ----- -1.353 -3.987 -0.304 RESID 68 (E): -3.491 -0.212 ----- -1.602 -3.555 -0.063 RESID 69 (D): -0.209 0.091 ----- -1.869 -1.681 -0.151 RESID 70 (C): 0.106 -0.148 ----- -4.836 12.246 -0.536 RESID 71 (C): 2.384 -0.413 ----- -1.894 13.689 1.020 RESID 72 (R): -1.587 -0.643 ----- -0.027 -4.009 0.553 RESID 73 (E): -3.895 -0.206 ----- -2.905 -1.647 -0.958 RESID 74 (C): -6.122 0.184 ----- -8.464 13.840 -0.600 RESID 75 (A): -0.758 0.261 ----- -4.146 -0.596 -0.237 RESID 76 (Q): 2.855 0.078 ----- -4.240 -2.754 0.503 RESID 77 (G): 2.029 ----- ----- -3.408 ----- -0.127 RESID 78 (S): 1.503 -0.162 ----- -3.253 -3.436 0.199 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 56 Average Difference: 0.758 +/- 3.647 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 64 Average Difference: 0.160 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 4.677 ppm Count: 1 Average Difference: 4.677 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.639 ppm Count: 56 Average Difference: 3.206 +/- 1.738 ppm DATA CS_STAT_INFO CB RMS: 16.483 ppm Count: 48 Average Difference: 5.209 +/- 15.804 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 56 Average Difference: 0.022 +/- 0.666 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.209 1.928 RESID 22 (K): HA 3.940 3.940 4.164 -0.224 RESID 22 (K): CA 55.888 55.888 58.323 -2.435 RESID 22 (K): CB 29.130 29.130 32.353 -3.224 RESID 22 (K): H 8.427 8.427 8.590 -0.163 RESID 23 (K): N 117.027 117.027 118.569 -1.542 RESID 23 (K): HA 3.901 3.901 4.098 -0.197 RESID 23 (K): CA 55.805 55.805 58.674 -2.869 RESID 23 (K): CB 29.212 29.212 32.302 -3.090 RESID 23 (K): H 8.330 8.330 8.227 0.103 RESID 24 (C): N 113.784 113.784 117.229 -3.445 RESID 24 (C): HA 4.373 4.373 4.538 -0.165 RESID 24 (C): CA 53.140 53.140 58.795 -5.655 RESID 24 (C): CB 37.298 37.298 27.110 10.188 RESID 24 (C): H 7.202 7.202 7.919 -0.717 RESID 25 (Q): N 113.006 113.006 119.205 -6.199 RESID 25 (Q): HA 4.425 4.425 4.661 -0.236 RESID 25 (Q): CA 52.378 52.378 54.440 -2.062 RESID 25 (Q): CB 27.346 27.346 28.748 -1.402 RESID 25 (Q): H 7.530 7.530 8.342 -0.812 RESID 26 (L): N 120.822 120.822 123.581 -2.759 RESID 26 (L): HA 4.418 4.418 4.929 -0.511 RESID 26 (L): CA 50.351 50.351 52.128 -1.777 RESID 26 (L): CB 38.607 38.607 42.728 -4.121 RESID 26 (L): H 7.077 7.077 8.078 -1.001 RESID 28 (S): N 113.519 113.519 114.551 -1.032 RESID 28 (S): HA 3.432 3.432 3.849 -0.417 RESID 28 (S): CA 55.055 55.055 58.005 -2.950 RESID 28 (S): CB 58.928 58.928 63.410 -4.482 RESID 28 (S): H 7.568 7.568 8.147 -0.579 RESID 29 (D): N 120.321 120.321 121.826 -1.505 RESID 29 (D): HA 4.768 4.768 4.643 0.125 RESID 29 (D): CA 49.670 49.670 54.048 -4.378 RESID 29 (D): CB 40.770 40.770 43.005 -2.235 RESID 29 (D): H 7.094 7.094 7.646 -0.552 RESID 30 (V): N 123.324 123.324 123.636 -0.312 RESID 30 (V): HA 4.396 4.396 3.925 0.471 RESID 30 (V): CA 61.053 61.053 60.673 0.380 RESID 30 (V): CB 29.280 29.280 34.233 -4.952 RESID 30 (V): H 8.334 8.334 8.376 -0.042 RESID 31 (G): N 107.906 107.906 108.970 -1.064 RESID 31 (G): CA 42.595 42.595 45.042 -2.447 RESID 31 (G): H 8.630 8.630 7.368 1.262 RESID 32 (K): N 121.083 121.083 120.509 0.574 RESID 32 (K): HA 4.486 4.486 4.678 -0.192 RESID 32 (K): CA 51.744 51.744 55.263 -3.518 RESID 32 (K): CB 31.728 31.728 35.594 -3.866 RESID 32 (K): H 8.681 8.681 8.829 -0.148 RESID 33 (G): N 106.479 106.479 109.620 -3.141 RESID 33 (G): CA 40.993 40.993 45.234 -4.242 RESID 33 (G): H 8.197 8.197 8.157 0.040 RESID 34 (K): N 115.872 115.872 118.608 -2.736 RESID 34 (K): HA 4.435 4.435 4.439 -0.004 RESID 34 (K): CA 52.244 52.244 55.979 -3.735 RESID 34 (K): CB 29.671 29.671 33.459 -3.788 RESID 34 (K): H 8.133 8.133 8.208 -0.075 RESID 35 (A): N 123.180 123.180 123.499 -0.319 RESID 35 (A): HA 3.835 3.835 4.613 -0.778 RESID 35 (A): CA 49.386 49.386 51.499 -2.113 RESID 35 (A): CB 16.399 16.399 20.474 -4.075 RESID 35 (A): H 7.783 7.783 7.649 0.134 RESID 36 (S): N 112.188 112.188 113.883 -1.695 RESID 36 (S): HA 3.957 3.957 4.635 -0.678 RESID 36 (S): CA 53.537 53.537 58.258 -4.721 RESID 36 (S): CB 59.837 59.837 63.217 -3.380 RESID 36 (S): H 7.715 7.715 8.437 -0.722 RESID 37 (F): N 121.398 121.398 124.094 -2.696 RESID 37 (F): HA 4.791 4.791 4.880 -0.089 RESID 37 (F): CA 52.740 52.740 58.049 -5.309 RESID 37 (F): CB 36.843 36.843 41.399 -4.556 RESID 37 (F): H 8.173 8.173 8.986 -0.813 RESID 38 (T): N 120.956 120.956 118.184 2.772 RESID 38 (T): HA 4.304 4.304 5.159 -0.855 RESID 38 (T): CA 61.451 61.451 60.651 0.800 RESID 38 (T): CB 4.676 4.676 69.364 -64.688 RESID 38 (T): H 9.024 9.024 7.432 1.592 RESID 39 (R): N 130.390 130.390 124.904 5.486 RESID 39 (R): HA 4.558 4.558 5.076 -0.518 RESID 39 (R): CA 48.684 48.684 52.592 -3.908 RESID 39 (R): CB 31.460 31.460 34.188 -2.728 RESID 39 (R): H 8.537 8.537 9.000 -0.463 RESID 40 (Y): N 115.573 115.573 119.848 -4.275 RESID 40 (Y): HA 5.570 5.570 5.302 0.268 RESID 40 (Y): CA 54.190 54.190 56.959 -2.769 RESID 40 (Y): CB 39.023 39.023 39.150 -0.127 RESID 40 (Y): H 8.835 8.835 9.109 -0.274 RESID 41 (Y): N 121.351 121.351 121.757 -0.406 RESID 41 (Y): HA 5.035 5.035 4.976 0.059 RESID 41 (Y): CA 51.929 51.929 55.273 -3.344 RESID 41 (Y): CB 38.745 38.745 40.722 -1.977 RESID 41 (Y): H 9.739 9.739 9.328 0.411 RESID 42 (Y): N 124.575 124.575 119.695 4.880 RESID 42 (Y): HA 4.213 4.213 5.111 -0.898 RESID 42 (Y): CA 55.942 55.942 54.373 1.569 RESID 42 (Y): CB 36.688 36.688 40.152 -3.464 RESID 42 (Y): H 10.197 10.197 8.063 2.134 RESID 43 (N): N 126.065 126.065 118.566 7.499 RESID 43 (N): HA 4.400 4.400 5.473 -1.073 RESID 43 (N): CA 47.920 47.920 51.407 -3.487 RESID 43 (N): CB 35.394 35.394 41.562 -6.168 RESID 43 (N): H 7.641 7.641 8.866 -1.225 RESID 44 (E): N 124.387 124.387 125.459 -1.072 RESID 44 (E): HA 3.683 3.683 3.997 -0.314 RESID 44 (E): CA 55.858 55.858 58.374 -2.516 RESID 44 (E): CB 26.774 26.774 29.636 -2.862 RESID 44 (E): H 8.585 8.585 8.840 -0.255 RESID 45 (E): N 117.250 117.250 117.818 -0.568 RESID 45 (E): HA 3.924 3.924 4.151 -0.227 RESID 45 (E): CA 56.178 56.178 58.652 -2.474 RESID 45 (E): CB 26.521 26.521 29.482 -2.961 RESID 45 (E): H 7.850 7.850 8.724 -0.874 RESID 46 (S): N 111.371 111.371 111.899 -0.528 RESID 46 (S): HA 4.326 4.326 4.569 -0.243 RESID 46 (S): CA 54.627 54.627 57.760 -3.133 RESID 46 (S): CB 62.220 62.220 64.742 -2.522 RESID 46 (S): H 7.144 7.144 7.533 -0.389 RESID 47 (G): N 112.897 112.897 111.023 1.874 RESID 47 (G): CA 43.013 43.013 46.142 -3.129 RESID 47 (G): H 8.324 8.324 7.909 0.415 RESID 48 (K): N 116.209 116.209 117.956 -1.747 RESID 48 (K): HA 4.563 4.563 4.919 -0.356 RESID 48 (K): CA 50.794 50.794 53.969 -3.175 RESID 48 (K): CB 32.796 32.796 36.830 -4.034 RESID 48 (K): H 7.152 7.152 7.922 -0.770 RESID 49 (C): N 119.291 119.291 120.113 -0.822 RESID 49 (C): HA 5.230 5.230 5.391 -0.161 RESID 49 (C): CA 55.771 55.771 57.095 -1.324 RESID 49 (C): CB 44.705 44.705 29.951 14.754 RESID 49 (C): H 8.517 8.517 8.615 -0.098 RESID 50 (E): N 126.203 126.203 122.827 3.376 RESID 50 (E): HA 4.699 4.699 4.830 -0.131 RESID 50 (E): CA 51.712 51.712 54.715 -3.003 RESID 50 (E): CB 30.507 30.507 34.264 -3.757 RESID 50 (E): H 8.965 8.965 8.619 0.346 RESID 51 (T): N 108.918 108.918 112.015 -3.097 RESID 51 (T): HA 5.064 5.064 5.453 -0.389 RESID 51 (T): CA 57.801 57.801 60.552 -2.751 RESID 51 (T): CB 7.717 7.717 70.406 -62.688 RESID 51 (T): H 8.070 8.070 8.429 -0.359 RESID 52 (F): N 119.261 119.261 125.073 -5.812 RESID 52 (F): HA 4.746 4.746 4.937 -0.191 RESID 52 (F): CA 52.941 52.941 56.659 -3.718 RESID 52 (F): CB 38.104 38.104 43.803 -5.699 RESID 52 (F): H 9.144 9.144 9.257 -0.113 RESID 53 (I): N 119.982 119.982 121.536 -1.554 RESID 53 (I): HA 4.428 4.428 4.626 -0.198 RESID 53 (I): CA 55.916 55.916 60.591 -4.675 RESID 53 (I): CB 33.583 33.583 38.773 -5.190 RESID 53 (I): H 8.067 8.067 7.302 0.765 RESID 54 (Y): N 127.803 127.803 126.684 1.119 RESID 54 (Y): HA 4.940 4.940 4.834 0.106 RESID 54 (Y): CA 51.542 51.542 57.158 -5.616 RESID 54 (Y): CB 39.425 39.425 43.816 -4.391 RESID 54 (Y): H 9.047 9.047 9.333 -0.286 RESID 55 (G): N 113.856 113.856 109.009 4.847 RESID 55 (G): CA 43.424 43.424 45.019 -1.595 RESID 55 (G): H 8.849 8.849 7.893 0.956 RESID 56 (G): N 111.910 111.910 112.985 -1.075 RESID 56 (G): CA 42.714 42.714 44.950 -2.236 RESID 56 (G): H 8.904 8.904 8.248 0.656 RESID 57 (V): N 119.311 119.311 122.394 -3.083 RESID 57 (V): HA 4.290 4.290 4.010 0.280 RESID 57 (V): CA 58.086 58.086 62.955 -4.869 RESID 57 (V): CB 32.263 32.263 32.480 -0.217 RESID 57 (V): H 7.603 7.603 7.865 -0.262 RESID 58 (G): N 111.807 111.807 109.633 2.174 RESID 58 (G): CA 42.686 42.686 44.651 -1.965 RESID 58 (G): H 8.897 8.897 8.273 0.624 RESID 59 (G): N 114.314 114.314 107.542 6.772 RESID 59 (G): CA 40.873 40.873 43.689 -2.816 RESID 59 (G): H 9.338 9.338 7.687 1.651 RESID 60 (N): N 120.029 120.029 118.256 1.773 RESID 60 (N): HA 4.853 4.853 4.525 0.328 RESID 60 (N): CA 48.714 48.714 53.617 -4.903 RESID 60 (N): CB 37.573 37.573 39.438 -1.865 RESID 60 (N): H 9.177 9.177 8.399 0.778 RESID 61 (S): N 108.169 108.169 113.744 -5.575 RESID 61 (S): HA 4.144 4.144 4.233 -0.089 RESID 61 (S): CA 56.686 56.686 60.974 -4.288 RESID 61 (S): CB 60.555 60.555 63.249 -2.695 RESID 61 (S): H 7.739 7.739 8.520 -0.781 RESID 62 (N): N 124.858 124.858 117.595 7.263 RESID 62 (N): HA 4.670 4.670 4.551 0.119 RESID 62 (N): CA 48.046 48.046 53.175 -5.129 RESID 62 (N): CB 32.231 32.231 37.880 -5.649 RESID 62 (N): H 8.174 8.174 8.514 -0.340 RESID 63 (N): N 117.575 117.575 116.508 1.067 RESID 63 (N): HA 4.656 4.656 4.991 -0.335 RESID 63 (N): CA 50.500 50.500 53.233 -2.733 RESID 63 (N): CB 36.120 36.120 40.183 -4.063 RESID 63 (N): H 6.198 6.198 7.763 -1.565 RESID 64 (F): N 123.416 123.416 121.261 2.155 RESID 64 (F): HA 4.930 4.930 4.900 0.030 RESID 64 (F): C 171.129 171.129 175.574 -4.445 RESID 64 (F): CA 53.136 53.136 57.142 -4.006 RESID 64 (F): CB 40.065 40.065 43.068 -3.003 RESID 64 (F): H 9.770 9.770 9.410 0.360 RESID 65 (L): N 121.524 121.524 122.580 -1.056 RESID 65 (L): HA 4.135 4.135 4.661 -0.526 RESID 65 (L): CA 54.741 54.741 56.516 -1.775 RESID 65 (L): CB 39.887 39.887 42.024 -2.137 RESID 65 (L): H 9.741 9.741 8.822 0.919 RESID 66 (T): N 102.391 102.391 112.677 -10.286 RESID 66 (T): HA 4.498 4.498 4.140 0.358 RESID 66 (T): CA 55.536 55.536 64.186 -8.650 RESID 66 (T): CB 9.357 9.357 69.295 -59.938 RESID 66 (T): H 7.102 7.102 7.890 -0.788 RESID 67 (K): N 124.404 124.404 118.826 5.578 RESID 67 (K): HA 4.355 4.355 3.816 0.539 RESID 67 (K): CA 55.819 55.819 56.658 -0.839 RESID 67 (K): CB 29.013 29.013 31.919 -2.906 RESID 67 (K): H 8.097 8.097 7.888 0.209 RESID 68 (E): N 117.327 117.327 119.240 -1.913 RESID 68 (E): HA 3.618 3.618 4.283 -0.665 RESID 68 (E): CA 57.554 57.554 57.513 0.041 RESID 68 (E): CB 25.710 25.710 30.218 -4.508 RESID 68 (E): H 8.549 8.549 8.226 0.323 RESID 69 (D): N 119.744 119.744 121.475 -1.731 RESID 69 (D): HA 4.144 4.144 4.345 -0.201 RESID 69 (D): CA 54.546 54.546 56.795 -2.249 RESID 69 (D): CB 38.443 38.443 39.742 -1.299 RESID 69 (D): H 7.724 7.724 8.618 -0.894 RESID 70 (C): N 118.793 118.793 118.881 -0.088 RESID 70 (C): HA 3.826 3.826 3.895 -0.069 RESID 70 (C): CA 55.949 55.949 62.022 -6.073 RESID 70 (C): CB 39.155 39.155 25.911 13.244 RESID 70 (C): H 6.678 6.678 8.226 -1.548 RESID 71 (C): N 120.522 120.522 120.332 0.190 RESID 71 (C): HA 3.808 3.808 4.167 -0.359 RESID 71 (C): CA 55.951 55.951 61.839 -5.888 RESID 71 (C): CB 39.102 39.102 26.112 12.990 RESID 71 (C): H 8.875 8.875 8.111 0.764 RESID 72 (R): N 120.053 120.053 120.961 -0.908 RESID 72 (R): HA 3.728 3.728 3.838 -0.110 RESID 72 (R): CA 56.512 56.512 58.903 -2.391 RESID 72 (R): CB 27.263 27.263 29.025 -1.762 RESID 72 (R): H 8.071 8.071 7.737 0.334 RESID 73 (E): N 115.344 115.344 118.836 -3.492 RESID 73 (E): HA 4.031 4.031 4.019 0.012 RESID 73 (E): CA 55.948 55.948 59.400 -3.452 RESID 73 (E): CB 28.275 28.275 29.527 -1.252 RESID 73 (E): H 7.316 7.316 8.065 -0.749 RESID 74 (C): N 111.421 111.421 117.962 -6.541 RESID 74 (C): HA 4.724 4.724 4.369 0.355 RESID 74 (C): CA 50.923 50.923 58.679 -7.756 RESID 74 (C): CB 39.997 39.997 25.369 14.628 RESID 74 (C): H 7.791 7.791 7.624 0.167 RESID 75 (A): N 121.347 121.347 124.110 -2.763 RESID 75 (A): HA 4.172 4.172 3.928 0.244 RESID 75 (A): CA 50.210 50.210 54.676 -4.466 RESID 75 (A): CB 17.833 17.833 18.503 -0.670 RESID 75 (A): H 7.867 7.867 8.449 -0.582 RESID 76 (Q): N 119.667 119.667 117.181 2.486 RESID 76 (Q): HA 4.194 4.194 4.231 -0.037 RESID 76 (Q): CA 52.706 52.706 56.417 -3.711 RESID 76 (Q): CB 25.658 25.658 28.606 -2.948 RESID 76 (Q): H 8.365 8.365 8.078 0.287 RESID 77 (G): N 108.916 108.916 105.372 3.544 RESID 77 (G): CA 42.555 42.555 45.279 -2.724 RESID 77 (G): H 8.144 8.144 7.832 0.312 RESID 78 (S): N 115.911 115.911 115.198 0.713 RESID 78 (S): HA 4.324 4.324 4.595 -0.271 RESID 78 (S): CA 55.529 55.529 58.096 -2.567 RESID 78 (S): CB 61.064 61.064 63.832 -2.768 RESID 78 (S): H 7.891 7.891 8.279 -0.388 N HA C CA CB H RESID 23 (K): -1.542 -0.197 ----- -2.869 -3.090 0.103 RESID 24 (C): -3.445 -0.165 ----- -5.655 10.188 -0.717 RESID 25 (Q): -6.199 -0.236 ----- -2.062 -1.402 -0.812 RESID 26 (L): -2.759 -0.511 ----- -1.777 -4.121 -1.001 RESID 28 (S): -1.032 -0.417 ----- -2.950 -4.482 -0.579 RESID 29 (D): -1.505 0.125 ----- -4.378 -2.235 -0.552 RESID 30 (V): -0.312 0.471 ----- 0.380 -4.952 -0.042 RESID 31 (G): -1.064 ----- ----- -2.447 ----- 1.262 RESID 32 (K): 0.574 -0.192 ----- -3.518 -3.866 -0.148 RESID 33 (G): -3.141 ----- ----- -4.242 ----- 0.040 RESID 34 (K): -2.736 -0.004 ----- -3.735 -3.788 -0.075 RESID 35 (A): -0.319 -0.778 ----- -2.113 -4.075 0.134 RESID 36 (S): -1.695 -0.678 ----- -4.721 -3.380 -0.722 RESID 37 (F): -2.696 -0.089 ----- -5.309 -4.556 -0.813 RESID 38 (T): 2.772 -0.855 ----- 0.800 -64.688 1.592 RESID 39 (R): 5.486 -0.518 ----- -3.908 -2.728 -0.463 RESID 40 (Y): -4.275 0.268 ----- -2.769 -0.127 -0.274 RESID 41 (Y): -0.406 0.059 ----- -3.344 -1.977 0.411 RESID 42 (Y): 4.880 -0.898 ----- 1.569 -3.464 2.134 RESID 43 (N): 7.499 -1.073 ----- -3.487 -6.168 -1.225 RESID 44 (E): -1.072 -0.314 ----- -2.516 -2.862 -0.255 RESID 45 (E): -0.568 -0.227 ----- -2.474 -2.961 -0.874 RESID 46 (S): -0.528 -0.243 ----- -3.133 -2.522 -0.389 RESID 47 (G): 1.874 ----- ----- -3.129 ----- 0.415 RESID 48 (K): -1.747 -0.356 ----- -3.175 -4.034 -0.770 RESID 49 (C): -0.822 -0.161 ----- -1.324 14.754 -0.098 RESID 50 (E): 3.376 -0.131 ----- -3.003 -3.757 0.346 RESID 51 (T): -3.097 -0.389 ----- -2.751 -62.688 -0.359 RESID 52 (F): -5.812 -0.191 ----- -3.718 -5.699 -0.113 RESID 53 (I): -1.554 -0.198 ----- -4.675 -5.190 0.765 RESID 54 (Y): 1.119 0.106 ----- -5.616 -4.391 -0.286 RESID 55 (G): 4.847 ----- ----- -1.595 ----- 0.956 RESID 56 (G): -1.075 ----- ----- -2.236 ----- 0.656 RESID 57 (V): -3.083 0.280 ----- -4.869 -0.217 -0.262 RESID 58 (G): 2.174 ----- ----- -1.965 ----- 0.624 RESID 59 (G): 6.772 ----- ----- -2.816 ----- 1.651 RESID 60 (N): 1.773 0.328 ----- -4.903 -1.865 0.778 RESID 61 (S): -5.575 -0.089 ----- -4.288 -2.695 -0.781 RESID 62 (N): 7.263 0.119 ----- -5.129 -5.649 -0.340 RESID 63 (N): 1.067 -0.335 ----- -2.733 -4.063 -1.565 RESID 64 (F): 2.155 0.030 -4.445 -4.006 -3.003 0.360 RESID 65 (L): -1.056 -0.526 ----- -1.775 -2.137 0.919 RESID 66 (T): -10.286 0.358 ----- -8.650 -59.938 -0.788 RESID 67 (K): 5.578 0.539 ----- -0.839 -2.906 0.209 RESID 68 (E): -1.913 -0.665 ----- 0.041 -4.508 0.323 RESID 69 (D): -1.731 -0.201 ----- -2.249 -1.299 -0.894 RESID 70 (C): -0.088 -0.069 ----- -6.073 13.244 -1.548 RESID 71 (C): 0.190 -0.359 ----- -5.888 12.990 0.764 RESID 72 (R): -0.908 -0.110 ----- -2.391 -1.762 0.334 RESID 73 (E): -3.492 0.012 ----- -3.452 -1.252 -0.749 RESID 74 (C): -6.541 0.355 ----- -7.756 14.628 0.167 RESID 75 (A): -2.763 0.244 ----- -4.466 -0.670 -0.582 RESID 76 (Q): 2.486 -0.037 ----- -3.711 -2.948 0.287 RESID 77 (G): 3.544 ----- ----- -2.724 ----- 0.312 RESID 78 (S): 0.713 -0.271 ----- -2.567 -2.768 -0.388 DATA CS_STAT_INFO N RMS: 3.548 ppm Count: 56 Average Difference: 0.335 +/- 3.564 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 64 Average Difference: 0.144 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 4.445 ppm Count: 1 Average Difference: 4.445 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.732 ppm Count: 56 Average Difference: 3.241 +/- 1.866 ppm DATA CS_STAT_INFO CB RMS: 16.502 ppm Count: 48 Average Difference: 5.173 +/- 15.836 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 56 Average Difference: 0.055 +/- 0.768 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.041 2.096 RESID 22 (K): HA 3.940 3.940 4.132 -0.192 RESID 22 (K): CA 55.888 55.888 58.378 -2.490 RESID 22 (K): CB 29.130 29.130 32.170 -3.041 RESID 22 (K): H 8.427 8.427 8.626 -0.199 RESID 23 (K): N 117.027 117.027 118.150 -1.123 RESID 23 (K): HA 3.901 3.901 4.133 -0.232 RESID 23 (K): CA 55.805 55.805 58.297 -2.492 RESID 23 (K): CB 29.212 29.212 32.310 -3.098 RESID 23 (K): H 8.330 8.330 8.316 0.014 RESID 24 (C): N 113.784 113.784 118.674 -4.890 RESID 24 (C): HA 4.373 4.373 4.521 -0.148 RESID 24 (C): CA 53.140 53.140 58.557 -5.417 RESID 24 (C): CB 37.298 37.298 26.821 10.477 RESID 24 (C): H 7.202 7.202 7.760 -0.558 RESID 25 (Q): N 113.006 113.006 117.557 -4.551 RESID 25 (Q): HA 4.425 4.425 4.743 -0.318 RESID 25 (Q): CA 52.378 52.378 54.416 -2.038 RESID 25 (Q): CB 27.346 27.346 29.124 -1.778 RESID 25 (Q): H 7.530 7.530 7.842 -0.312 RESID 26 (L): N 120.822 120.822 123.753 -2.931 RESID 26 (L): HA 4.418 4.418 4.817 -0.399 RESID 26 (L): CA 50.351 50.351 51.799 -1.448 RESID 26 (L): CB 38.607 38.607 42.926 -4.319 RESID 26 (L): H 7.077 7.077 8.587 -1.510 RESID 28 (S): N 113.519 113.519 113.794 -0.275 RESID 28 (S): HA 3.432 3.432 3.777 -0.345 RESID 28 (S): CA 55.055 55.055 57.760 -2.705 RESID 28 (S): CB 58.928 58.928 64.303 -5.375 RESID 28 (S): H 7.568 7.568 8.034 -0.466 RESID 29 (D): N 120.321 120.321 119.973 0.348 RESID 29 (D): HA 4.768 4.768 4.997 -0.229 RESID 29 (D): CA 49.670 49.670 53.596 -3.926 RESID 29 (D): CB 40.770 40.770 42.880 -2.110 RESID 29 (D): H 7.094 7.094 8.229 -1.135 RESID 30 (V): N 123.324 123.324 117.468 5.856 RESID 30 (V): HA 4.396 4.396 4.190 0.206 RESID 30 (V): CA 61.053 61.053 62.791 -1.738 RESID 30 (V): CB 29.280 29.280 33.522 -4.242 RESID 30 (V): H 8.334 8.334 8.568 -0.234 RESID 31 (G): N 107.906 107.906 108.786 -0.880 RESID 31 (G): CA 42.595 42.595 44.708 -2.113 RESID 31 (G): H 8.630 8.630 7.674 0.956 RESID 32 (K): N 121.083 121.083 120.969 0.114 RESID 32 (K): HA 4.486 4.486 4.090 0.396 RESID 32 (K): CA 51.744 51.744 57.255 -5.511 RESID 32 (K): CB 31.728 31.728 32.640 -0.912 RESID 32 (K): H 8.681 8.681 8.395 0.286 RESID 33 (G): N 106.479 106.479 107.408 -0.929 RESID 33 (G): CA 40.993 40.993 45.121 -4.128 RESID 33 (G): H 8.197 8.197 7.883 0.314 RESID 34 (K): N 115.872 115.872 122.544 -6.672 RESID 34 (K): HA 4.435 4.435 4.195 0.240 RESID 34 (K): CA 52.244 52.244 56.347 -4.103 RESID 34 (K): CB 29.671 29.671 32.158 -2.487 RESID 34 (K): H 8.133 8.133 8.431 -0.298 RESID 35 (A): N 123.180 123.180 121.845 1.335 RESID 35 (A): HA 3.835 3.835 4.416 -0.581 RESID 35 (A): CA 49.386 49.386 52.664 -3.278 RESID 35 (A): CB 16.399 16.399 19.860 -3.461 RESID 35 (A): H 7.783 7.783 7.507 0.276 RESID 36 (S): N 112.188 112.188 113.425 -1.237 RESID 36 (S): HA 3.957 3.957 4.489 -0.532 RESID 36 (S): CA 53.537 53.537 58.086 -4.549 RESID 36 (S): CB 59.837 59.837 63.386 -3.549 RESID 36 (S): H 7.715 7.715 8.330 -0.615 RESID 37 (F): N 121.398 121.398 122.627 -1.229 RESID 37 (F): HA 4.791 4.791 4.671 0.120 RESID 37 (F): CA 52.740 52.740 58.357 -5.617 RESID 37 (F): CB 36.843 36.843 41.906 -5.062 RESID 37 (F): H 8.173 8.173 8.599 -0.426 RESID 38 (T): N 120.956 120.956 117.712 3.244 RESID 38 (T): HA 4.304 4.304 5.209 -0.905 RESID 38 (T): CA 61.451 61.451 60.657 0.794 RESID 38 (T): CB 4.676 4.676 69.823 -65.147 RESID 38 (T): H 9.024 9.024 7.826 1.198 RESID 39 (R): N 130.390 130.390 125.514 4.876 RESID 39 (R): HA 4.558 4.558 5.029 -0.471 RESID 39 (R): CA 48.684 48.684 54.303 -5.619 RESID 39 (R): CB 31.460 31.460 34.787 -3.327 RESID 39 (R): H 8.537 8.537 9.050 -0.513 RESID 40 (Y): N 115.573 115.573 118.691 -3.118 RESID 40 (Y): HA 5.570 5.570 5.503 0.067 RESID 40 (Y): CA 54.190 54.190 57.532 -3.342 RESID 40 (Y): CB 39.023 39.023 40.710 -1.687 RESID 40 (Y): H 8.835 8.835 9.229 -0.394 RESID 41 (Y): N 121.351 121.351 120.331 1.020 RESID 41 (Y): HA 5.035 5.035 5.829 -0.794 RESID 41 (Y): CA 51.929 51.929 54.548 -2.619 RESID 41 (Y): CB 38.745 38.745 41.634 -2.889 RESID 41 (Y): H 9.739 9.739 9.367 0.372 RESID 42 (Y): N 124.575 124.575 123.670 0.905 RESID 42 (Y): HA 4.213 4.213 5.131 -0.918 RESID 42 (Y): CA 55.942 55.942 55.991 -0.049 RESID 42 (Y): CB 36.688 36.688 42.818 -6.130 RESID 42 (Y): H 10.197 10.197 9.265 0.932 RESID 43 (N): N 126.065 126.065 122.307 3.758 RESID 43 (N): HA 4.400 4.400 5.316 -0.916 RESID 43 (N): CA 47.920 47.920 51.881 -3.961 RESID 43 (N): CB 35.394 35.394 41.122 -5.728 RESID 43 (N): H 7.641 7.641 8.215 -0.574 RESID 44 (E): N 124.387 124.387 125.462 -1.075 RESID 44 (E): HA 3.683 3.683 4.209 -0.526 RESID 44 (E): CA 55.858 55.858 58.682 -2.824 RESID 44 (E): CB 26.774 26.774 29.950 -3.176 RESID 44 (E): H 8.585 8.585 8.890 -0.305 RESID 45 (E): N 117.250 117.250 117.160 0.090 RESID 45 (E): HA 3.924 3.924 4.167 -0.243 RESID 45 (E): CA 56.178 56.178 58.226 -2.048 RESID 45 (E): CB 26.521 26.521 29.589 -3.068 RESID 45 (E): H 7.850 7.850 8.428 -0.578 RESID 46 (S): N 111.371 111.371 110.414 0.957 RESID 46 (S): HA 4.326 4.326 4.562 -0.236 RESID 46 (S): CA 54.627 54.627 58.084 -3.457 RESID 46 (S): CB 62.220 62.220 65.887 -3.667 RESID 46 (S): H 7.144 7.144 7.672 -0.528 RESID 47 (G): N 112.897 112.897 111.959 0.938 RESID 47 (G): CA 43.013 43.013 46.182 -3.169 RESID 47 (G): H 8.324 8.324 7.980 0.344 RESID 48 (K): N 116.209 116.209 117.316 -1.107 RESID 48 (K): HA 4.563 4.563 4.737 -0.174 RESID 48 (K): CA 50.794 50.794 53.347 -2.553 RESID 48 (K): CB 32.796 32.796 35.794 -2.998 RESID 48 (K): H 7.152 7.152 7.257 -0.105 RESID 49 (C): N 119.291 119.291 119.307 -0.016 RESID 49 (C): HA 5.230 5.230 5.224 0.006 RESID 49 (C): CA 55.771 55.771 57.161 -1.390 RESID 49 (C): CB 44.705 44.705 29.965 14.741 RESID 49 (C): H 8.517 8.517 8.460 0.057 RESID 50 (E): N 126.203 126.203 122.606 3.597 RESID 50 (E): HA 4.699 4.699 4.782 -0.083 RESID 50 (E): CA 51.712 51.712 54.920 -3.208 RESID 50 (E): CB 30.507 30.507 33.781 -3.274 RESID 50 (E): H 8.965 8.965 8.642 0.323 RESID 51 (T): N 108.918 108.918 112.751 -3.833 RESID 51 (T): HA 5.064 5.064 5.584 -0.520 RESID 51 (T): CA 57.801 57.801 60.612 -2.811 RESID 51 (T): CB 7.717 7.717 70.539 -62.822 RESID 51 (T): H 8.070 8.070 8.493 -0.423 RESID 52 (F): N 119.261 119.261 124.190 -4.929 RESID 52 (F): HA 4.746 4.746 4.841 -0.095 RESID 52 (F): CA 52.941 52.941 56.652 -3.711 RESID 52 (F): CB 38.104 38.104 43.374 -5.270 RESID 52 (F): H 9.144 9.144 9.276 -0.132 RESID 53 (I): N 119.982 119.982 122.190 -2.208 RESID 53 (I): HA 4.428 4.428 4.686 -0.258 RESID 53 (I): CA 55.916 55.916 61.055 -5.139 RESID 53 (I): CB 33.583 33.583 38.381 -4.798 RESID 53 (I): H 8.067 8.067 7.153 0.914 RESID 54 (Y): N 127.803 127.803 126.481 1.322 RESID 54 (Y): HA 4.940 4.940 4.812 0.128 RESID 54 (Y): CA 51.542 51.542 56.867 -5.324 RESID 54 (Y): CB 39.425 39.425 42.855 -3.430 RESID 54 (Y): H 9.047 9.047 9.094 -0.047 RESID 55 (G): N 113.856 113.856 112.731 1.125 RESID 55 (G): CA 43.424 43.424 44.477 -1.053 RESID 55 (G): H 8.849 8.849 8.372 0.477 RESID 56 (G): N 111.910 111.910 105.682 6.228 RESID 56 (G): CA 42.714 42.714 44.814 -2.100 RESID 56 (G): H 8.904 8.904 8.159 0.745 RESID 57 (V): N 119.311 119.311 121.081 -1.770 RESID 57 (V): HA 4.290 4.290 4.012 0.278 RESID 57 (V): CA 58.086 58.086 62.908 -4.822 RESID 57 (V): CB 32.263 32.263 32.645 -0.382 RESID 57 (V): H 7.603 7.603 7.582 0.021 RESID 58 (G): N 111.807 111.807 112.821 -1.014 RESID 58 (G): CA 42.686 42.686 45.541 -2.855 RESID 58 (G): H 8.897 8.897 8.425 0.472 RESID 59 (G): N 114.314 114.314 110.362 3.952 RESID 59 (G): CA 40.873 40.873 43.841 -2.968 RESID 59 (G): H 9.338 9.338 8.026 1.312 RESID 60 (N): N 120.029 120.029 121.743 -1.714 RESID 60 (N): HA 4.853 4.853 4.293 0.560 RESID 60 (N): CA 48.714 48.714 54.475 -5.761 RESID 60 (N): CB 37.573 37.573 37.961 -0.387 RESID 60 (N): H 9.177 9.177 8.600 0.577 RESID 61 (S): N 108.169 108.169 114.954 -6.785 RESID 61 (S): HA 4.144 4.144 4.617 -0.473 RESID 61 (S): CA 56.686 56.686 58.510 -1.824 RESID 61 (S): CB 60.555 60.555 64.326 -3.771 RESID 61 (S): H 7.739 7.739 8.535 -0.796 RESID 62 (N): N 124.858 124.858 119.189 5.669 RESID 62 (N): HA 4.670 4.670 4.504 0.166 RESID 62 (N): CA 48.046 48.046 52.401 -4.355 RESID 62 (N): CB 32.231 32.231 39.734 -7.503 RESID 62 (N): H 8.174 8.174 8.423 -0.249 RESID 63 (N): N 117.575 117.575 119.366 -1.791 RESID 63 (N): HA 4.656 4.656 4.958 -0.302 RESID 63 (N): CA 50.500 50.500 53.139 -2.639 RESID 63 (N): CB 36.120 36.120 38.275 -2.155 RESID 63 (N): H 6.198 6.198 7.852 -1.654 RESID 64 (F): N 123.416 123.416 123.453 -0.037 RESID 64 (F): HA 4.930 4.930 4.907 0.023 RESID 64 (F): C 171.129 171.129 175.325 -4.196 RESID 64 (F): CA 53.136 53.136 57.099 -3.963 RESID 64 (F): CB 40.065 40.065 42.353 -2.288 RESID 64 (F): H 9.770 9.770 9.044 0.726 RESID 65 (L): N 121.524 121.524 123.813 -2.289 RESID 65 (L): HA 4.135 4.135 4.504 -0.369 RESID 65 (L): CA 54.741 54.741 56.903 -2.162 RESID 65 (L): CB 39.887 39.887 42.042 -2.155 RESID 65 (L): H 9.741 9.741 8.950 0.791 RESID 66 (T): N 102.391 102.391 111.321 -8.930 RESID 66 (T): HA 4.498 4.498 4.332 0.166 RESID 66 (T): CA 55.536 55.536 62.012 -6.476 RESID 66 (T): CB 9.357 9.357 69.740 -60.383 RESID 66 (T): H 7.102 7.102 7.843 -0.741 RESID 67 (K): N 124.404 124.404 118.506 5.898 RESID 67 (K): HA 4.355 4.355 4.045 0.310 RESID 67 (K): CA 55.819 55.819 57.453 -1.634 RESID 67 (K): CB 29.013 29.013 33.204 -4.191 RESID 67 (K): H 8.097 8.097 8.360 -0.263 RESID 68 (E): N 117.327 117.327 120.454 -3.127 RESID 68 (E): HA 3.618 3.618 3.924 -0.306 RESID 68 (E): CA 57.554 57.554 59.700 -2.146 RESID 68 (E): CB 25.710 25.710 29.295 -3.585 RESID 68 (E): H 8.549 8.549 8.653 -0.104 RESID 69 (D): N 119.744 119.744 119.667 0.077 RESID 69 (D): HA 4.144 4.144 4.000 0.144 RESID 69 (D): CA 54.546 54.546 56.665 -2.119 RESID 69 (D): CB 38.443 38.443 39.759 -1.316 RESID 69 (D): H 7.724 7.724 8.237 -0.513 RESID 70 (C): N 118.793 118.793 117.438 1.355 RESID 70 (C): HA 3.826 3.826 4.669 -0.843 RESID 70 (C): CA 55.949 55.949 59.748 -3.799 RESID 70 (C): CB 39.155 39.155 27.101 12.054 RESID 70 (C): H 6.678 6.678 7.510 -0.832 RESID 71 (C): N 120.522 120.522 119.693 0.829 RESID 71 (C): HA 3.808 3.808 4.420 -0.612 RESID 71 (C): CA 55.951 55.951 58.246 -2.295 RESID 71 (C): CB 39.102 39.102 25.733 13.369 RESID 71 (C): H 8.875 8.875 7.898 0.977 RESID 72 (R): N 120.053 120.053 121.469 -1.416 RESID 72 (R): HA 3.728 3.728 4.458 -0.730 RESID 72 (R): CA 56.512 56.512 57.184 -0.672 RESID 72 (R): CB 27.263 27.263 31.403 -4.140 RESID 72 (R): H 8.071 8.071 7.708 0.363 RESID 73 (E): N 115.344 115.344 120.098 -4.754 RESID 73 (E): HA 4.031 4.031 4.175 -0.144 RESID 73 (E): CA 55.948 55.948 59.062 -3.114 RESID 73 (E): CB 28.275 28.275 29.750 -1.475 RESID 73 (E): H 7.316 7.316 8.500 -1.184 RESID 74 (C): N 111.421 111.421 117.809 -6.388 RESID 74 (C): HA 4.724 4.724 4.519 0.205 RESID 74 (C): CA 50.923 50.923 58.989 -8.066 RESID 74 (C): CB 39.997 39.997 25.943 14.054 RESID 74 (C): H 7.791 7.791 8.340 -0.549 RESID 75 (A): N 121.347 121.347 123.798 -2.451 RESID 75 (A): HA 4.172 4.172 3.826 0.346 RESID 75 (A): CA 50.210 50.210 54.893 -4.683 RESID 75 (A): CB 17.833 17.833 18.458 -0.625 RESID 75 (A): H 7.867 7.867 8.275 -0.408 RESID 76 (Q): N 119.667 119.667 117.734 1.933 RESID 76 (Q): HA 4.194 4.194 4.114 0.080 RESID 76 (Q): CA 52.706 52.706 57.004 -4.298 RESID 76 (Q): CB 25.658 25.658 27.970 -2.312 RESID 76 (Q): H 8.365 8.365 8.240 0.125 RESID 77 (G): N 108.916 108.916 105.867 3.049 RESID 77 (G): CA 42.555 42.555 45.401 -2.846 RESID 77 (G): H 8.144 8.144 8.096 0.048 RESID 78 (S): N 115.911 115.911 113.921 1.990 RESID 78 (S): HA 4.324 4.324 4.492 -0.168 RESID 78 (S): CA 55.529 55.529 58.802 -3.273 RESID 78 (S): CB 61.064 61.064 63.736 -2.672 RESID 78 (S): H 7.891 7.891 7.748 0.143 N HA C CA CB H RESID 23 (K): -1.123 -0.232 ----- -2.492 -3.098 0.014 RESID 24 (C): -4.890 -0.148 ----- -5.417 10.477 -0.558 RESID 25 (Q): -4.551 -0.318 ----- -2.038 -1.778 -0.312 RESID 26 (L): -2.931 -0.399 ----- -1.448 -4.319 -1.510 RESID 28 (S): -0.275 -0.345 ----- -2.705 -5.375 -0.466 RESID 29 (D): 0.348 -0.229 ----- -3.926 -2.110 -1.135 RESID 30 (V): 5.856 0.206 ----- -1.738 -4.242 -0.234 RESID 31 (G): -0.880 ----- ----- -2.113 ----- 0.956 RESID 32 (K): 0.114 0.396 ----- -5.511 -0.912 0.286 RESID 33 (G): -0.929 ----- ----- -4.128 ----- 0.314 RESID 34 (K): -6.672 0.240 ----- -4.103 -2.487 -0.298 RESID 35 (A): 1.335 -0.581 ----- -3.278 -3.461 0.276 RESID 36 (S): -1.237 -0.532 ----- -4.549 -3.549 -0.615 RESID 37 (F): -1.229 0.120 ----- -5.617 -5.062 -0.426 RESID 38 (T): 3.244 -0.905 ----- 0.794 -65.147 1.198 RESID 39 (R): 4.876 -0.471 ----- -5.619 -3.327 -0.513 RESID 40 (Y): -3.118 0.067 ----- -3.342 -1.687 -0.394 RESID 41 (Y): 1.020 -0.794 ----- -2.619 -2.889 0.372 RESID 42 (Y): 0.905 -0.918 ----- -0.049 -6.130 0.932 RESID 43 (N): 3.758 -0.916 ----- -3.961 -5.728 -0.574 RESID 44 (E): -1.075 -0.526 ----- -2.824 -3.176 -0.305 RESID 45 (E): 0.090 -0.243 ----- -2.048 -3.068 -0.578 RESID 46 (S): 0.957 -0.236 ----- -3.457 -3.667 -0.528 RESID 47 (G): 0.938 ----- ----- -3.169 ----- 0.344 RESID 48 (K): -1.107 -0.174 ----- -2.553 -2.998 -0.105 RESID 49 (C): -0.016 0.006 ----- -1.390 14.741 0.057 RESID 50 (E): 3.597 -0.083 ----- -3.208 -3.274 0.323 RESID 51 (T): -3.833 -0.520 ----- -2.811 -62.822 -0.423 RESID 52 (F): -4.929 -0.095 ----- -3.711 -5.270 -0.132 RESID 53 (I): -2.208 -0.258 ----- -5.139 -4.798 0.914 RESID 54 (Y): 1.322 0.128 ----- -5.324 -3.430 -0.047 RESID 55 (G): 1.125 ----- ----- -1.053 ----- 0.477 RESID 56 (G): 6.228 ----- ----- -2.100 ----- 0.745 RESID 57 (V): -1.770 0.278 ----- -4.822 -0.382 0.021 RESID 58 (G): -1.014 ----- ----- -2.855 ----- 0.472 RESID 59 (G): 3.952 ----- ----- -2.968 ----- 1.312 RESID 60 (N): -1.714 0.560 ----- -5.761 -0.387 0.577 RESID 61 (S): -6.785 -0.473 ----- -1.824 -3.771 -0.796 RESID 62 (N): 5.669 0.166 ----- -4.355 -7.503 -0.249 RESID 63 (N): -1.791 -0.302 ----- -2.639 -2.155 -1.654 RESID 64 (F): -0.037 0.023 -4.196 -3.963 -2.288 0.726 RESID 65 (L): -2.289 -0.369 ----- -2.162 -2.155 0.791 RESID 66 (T): -8.930 0.166 ----- -6.476 -60.383 -0.741 RESID 67 (K): 5.898 0.310 ----- -1.634 -4.191 -0.263 RESID 68 (E): -3.127 -0.306 ----- -2.146 -3.585 -0.104 RESID 69 (D): 0.077 0.144 ----- -2.119 -1.316 -0.513 RESID 70 (C): 1.355 -0.843 ----- -3.799 12.054 -0.832 RESID 71 (C): 0.829 -0.612 ----- -2.295 13.369 0.977 RESID 72 (R): -1.416 -0.730 ----- -0.672 -4.140 0.363 RESID 73 (E): -4.754 -0.144 ----- -3.114 -1.475 -1.184 RESID 74 (C): -6.388 0.205 ----- -8.066 14.054 -0.549 RESID 75 (A): -2.451 0.346 ----- -4.683 -0.625 -0.408 RESID 76 (Q): 1.933 0.080 ----- -4.298 -2.312 0.125 RESID 77 (G): 3.049 ----- ----- -2.846 ----- 0.048 RESID 78 (S): 1.990 -0.168 ----- -3.273 -2.672 0.143 DATA CS_STAT_INFO N RMS: 3.359 ppm Count: 56 Average Difference: 0.373 +/- 3.368 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 64 Average Difference: 0.186 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 4.196 ppm Count: 1 Average Difference: 4.196 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.628 ppm Count: 56 Average Difference: 3.248 +/- 1.630 ppm DATA CS_STAT_INFO CB RMS: 16.578 ppm Count: 48 Average Difference: 5.239 +/- 15.895 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 56 Average Difference: 0.069 +/- 0.650 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 120.758 3.379 RESID 22 (K): HA 3.940 3.940 4.286 -0.346 RESID 22 (K): CA 55.888 55.888 56.943 -1.055 RESID 22 (K): CB 29.130 29.130 32.615 -3.485 RESID 22 (K): H 8.427 8.427 8.442 -0.015 RESID 23 (K): N 117.027 117.027 119.059 -2.032 RESID 23 (K): HA 3.901 3.901 4.159 -0.258 RESID 23 (K): CA 55.805 55.805 57.993 -2.188 RESID 23 (K): CB 29.212 29.212 32.017 -2.805 RESID 23 (K): H 8.330 8.330 8.110 0.220 RESID 24 (C): N 113.784 113.784 118.609 -4.825 RESID 24 (C): HA 4.373 4.373 4.347 0.026 RESID 24 (C): CA 53.140 53.140 60.389 -7.249 RESID 24 (C): CB 37.298 37.298 26.837 10.461 RESID 24 (C): H 7.202 7.202 7.895 -0.693 RESID 25 (Q): N 113.006 113.006 119.378 -6.372 RESID 25 (Q): HA 4.425 4.425 4.595 -0.170 RESID 25 (Q): CA 52.378 52.378 54.599 -2.221 RESID 25 (Q): CB 27.346 27.346 28.472 -1.126 RESID 25 (Q): H 7.530 7.530 8.047 -0.517 RESID 26 (L): N 120.822 120.822 122.662 -1.840 RESID 26 (L): HA 4.418 4.418 4.830 -0.412 RESID 26 (L): CA 50.351 50.351 52.117 -1.766 RESID 26 (L): CB 38.607 38.607 42.433 -3.826 RESID 26 (L): H 7.077 7.077 8.071 -0.994 RESID 28 (S): N 113.519 113.519 114.438 -0.919 RESID 28 (S): HA 3.432 3.432 3.907 -0.475 RESID 28 (S): CA 55.055 55.055 58.569 -3.514 RESID 28 (S): CB 58.928 58.928 63.248 -4.319 RESID 28 (S): H 7.568 7.568 8.095 -0.527 RESID 29 (D): N 120.321 120.321 122.873 -2.552 RESID 29 (D): HA 4.768 4.768 4.704 0.064 RESID 29 (D): CA 49.670 49.670 54.087 -4.417 RESID 29 (D): CB 40.770 40.770 42.987 -2.217 RESID 29 (D): H 7.094 7.094 8.038 -0.944 RESID 30 (V): N 123.324 123.324 124.567 -1.243 RESID 30 (V): HA 4.396 4.396 4.879 -0.483 RESID 30 (V): CA 61.053 61.053 61.873 -0.820 RESID 30 (V): CB 29.280 29.280 34.444 -5.164 RESID 30 (V): H 8.334 8.334 8.560 -0.226 RESID 31 (G): N 107.906 107.906 109.258 -1.352 RESID 31 (G): CA 42.595 42.595 45.291 -2.696 RESID 31 (G): H 8.630 8.630 7.530 1.100 RESID 32 (K): N 121.083 121.083 119.684 1.399 RESID 32 (K): HA 4.486 4.486 4.740 -0.254 RESID 32 (K): CA 51.744 51.744 55.280 -3.536 RESID 32 (K): CB 31.728 31.728 35.980 -4.252 RESID 32 (K): H 8.681 8.681 8.695 -0.014 RESID 33 (G): N 106.479 106.479 107.462 -0.983 RESID 33 (G): CA 40.993 40.993 44.818 -3.825 RESID 33 (G): H 8.197 8.197 8.137 0.060 RESID 34 (K): N 115.872 115.872 118.446 -2.574 RESID 34 (K): HA 4.435 4.435 4.233 0.202 RESID 34 (K): CA 52.244 52.244 56.752 -4.508 RESID 34 (K): CB 29.671 29.671 32.952 -3.280 RESID 34 (K): H 8.133 8.133 8.279 -0.146 RESID 35 (A): N 123.180 123.180 122.987 0.193 RESID 35 (A): HA 3.835 3.835 4.732 -0.897 RESID 35 (A): CA 49.386 49.386 51.017 -1.631 RESID 35 (A): CB 16.399 16.399 18.102 -1.703 RESID 35 (A): H 7.783 7.783 7.749 0.034 RESID 36 (S): N 112.188 112.188 116.285 -4.097 RESID 36 (S): HA 3.957 3.957 4.492 -0.535 RESID 36 (S): CA 53.537 53.537 59.217 -5.680 RESID 36 (S): CB 59.837 59.837 62.241 -2.404 RESID 36 (S): H 7.715 7.715 8.102 -0.388 RESID 37 (F): N 121.398 121.398 126.087 -4.689 RESID 37 (F): HA 4.791 4.791 4.830 -0.039 RESID 37 (F): CA 52.740 52.740 56.886 -4.146 RESID 37 (F): CB 36.843 36.843 43.153 -6.310 RESID 37 (F): H 8.173 8.173 8.950 -0.777 RESID 38 (T): N 120.956 120.956 117.656 3.300 RESID 38 (T): HA 4.304 4.304 5.014 -0.710 RESID 38 (T): CA 61.451 61.451 60.741 0.710 RESID 38 (T): CB 4.676 4.676 69.130 -64.454 RESID 38 (T): H 9.024 9.024 7.299 1.725 RESID 39 (R): N 130.390 130.390 125.463 4.927 RESID 39 (R): HA 4.558 4.558 4.823 -0.265 RESID 39 (R): CA 48.684 48.684 52.252 -3.568 RESID 39 (R): CB 31.460 31.460 32.972 -1.512 RESID 39 (R): H 8.537 8.537 9.006 -0.469 RESID 40 (Y): N 115.573 115.573 120.342 -4.769 RESID 40 (Y): HA 5.570 5.570 5.214 0.356 RESID 40 (Y): CA 54.190 54.190 58.195 -4.005 RESID 40 (Y): CB 39.023 39.023 39.336 -0.313 RESID 40 (Y): H 8.835 8.835 8.843 -0.008 RESID 41 (Y): N 121.351 121.351 119.339 2.012 RESID 41 (Y): HA 5.035 5.035 5.298 -0.263 RESID 41 (Y): CA 51.929 51.929 55.080 -3.151 RESID 41 (Y): CB 38.745 38.745 41.634 -2.889 RESID 41 (Y): H 9.739 9.739 9.354 0.385 RESID 42 (Y): N 124.575 124.575 125.362 -0.787 RESID 42 (Y): HA 4.213 4.213 5.332 -1.119 RESID 42 (Y): CA 55.942 55.942 56.280 -0.338 RESID 42 (Y): CB 36.688 36.688 42.716 -6.028 RESID 42 (Y): H 10.197 10.197 8.487 1.710 RESID 43 (N): N 126.065 126.065 119.144 6.921 RESID 43 (N): HA 4.400 4.400 5.156 -0.756 RESID 43 (N): CA 47.920 47.920 51.551 -3.631 RESID 43 (N): CB 35.394 35.394 41.807 -6.413 RESID 43 (N): H 7.641 7.641 7.777 -0.136 RESID 44 (E): N 124.387 124.387 123.041 1.346 RESID 44 (E): HA 3.683 3.683 4.284 -0.601 RESID 44 (E): CA 55.858 55.858 55.762 0.096 RESID 44 (E): CB 26.774 26.774 30.404 -3.630 RESID 44 (E): H 8.585 8.585 8.600 -0.015 RESID 45 (E): N 117.250 117.250 117.940 -0.690 RESID 45 (E): HA 3.924 3.924 4.125 -0.201 RESID 45 (E): CA 56.178 56.178 58.013 -1.835 RESID 45 (E): CB 26.521 26.521 29.461 -2.940 RESID 45 (E): H 7.850 7.850 8.884 -1.034 RESID 46 (S): N 111.371 111.371 111.959 -0.588 RESID 46 (S): HA 4.326 4.326 4.502 -0.176 RESID 46 (S): CA 54.627 54.627 59.196 -4.569 RESID 46 (S): CB 62.220 62.220 64.469 -2.249 RESID 46 (S): H 7.144 7.144 7.907 -0.763 RESID 47 (G): N 112.897 112.897 110.633 2.264 RESID 47 (G): CA 43.013 43.013 45.552 -2.539 RESID 47 (G): H 8.324 8.324 7.339 0.985 RESID 48 (K): N 116.209 116.209 119.395 -3.186 RESID 48 (K): HA 4.563 4.563 4.709 -0.146 RESID 48 (K): CA 50.794 50.794 53.998 -3.204 RESID 48 (K): CB 32.796 32.796 36.356 -3.560 RESID 48 (K): H 7.152 7.152 7.837 -0.685 RESID 49 (C): N 119.291 119.291 119.557 -0.266 RESID 49 (C): HA 5.230 5.230 5.261 -0.031 RESID 49 (C): CA 55.771 55.771 57.695 -1.924 RESID 49 (C): CB 44.705 44.705 30.950 13.755 RESID 49 (C): H 8.517 8.517 8.541 -0.024 RESID 50 (E): N 126.203 126.203 120.942 5.261 RESID 50 (E): HA 4.699 4.699 4.748 -0.049 RESID 50 (E): CA 51.712 51.712 55.461 -3.749 RESID 50 (E): CB 30.507 30.507 33.832 -3.325 RESID 50 (E): H 8.965 8.965 8.676 0.289 RESID 51 (T): N 108.918 108.918 112.248 -3.330 RESID 51 (T): HA 5.064 5.064 5.493 -0.429 RESID 51 (T): CA 57.801 57.801 60.427 -2.626 RESID 51 (T): CB 7.717 7.717 70.717 -63.000 RESID 51 (T): H 8.070 8.070 8.420 -0.350 RESID 52 (F): N 119.261 119.261 125.211 -5.950 RESID 52 (F): HA 4.746 4.746 4.908 -0.162 RESID 52 (F): CA 52.941 52.941 56.653 -3.712 RESID 52 (F): CB 38.104 38.104 43.726 -5.622 RESID 52 (F): H 9.144 9.144 9.346 -0.202 RESID 53 (I): N 119.982 119.982 122.373 -2.391 RESID 53 (I): HA 4.428 4.428 4.328 0.100 RESID 53 (I): CA 55.916 55.916 61.169 -5.253 RESID 53 (I): CB 33.583 33.583 38.271 -4.688 RESID 53 (I): H 8.067 8.067 7.450 0.617 RESID 54 (Y): N 127.803 127.803 126.344 1.459 RESID 54 (Y): HA 4.940 4.940 5.155 -0.215 RESID 54 (Y): CA 51.542 51.542 56.675 -5.133 RESID 54 (Y): CB 39.425 39.425 43.036 -3.611 RESID 54 (Y): H 9.047 9.047 8.946 0.101 RESID 55 (G): N 113.856 113.856 111.140 2.716 RESID 55 (G): CA 43.424 43.424 44.807 -1.383 RESID 55 (G): H 8.849 8.849 7.827 1.022 RESID 56 (G): N 111.910 111.910 107.382 4.528 RESID 56 (G): CA 42.714 42.714 44.732 -2.018 RESID 56 (G): H 8.904 8.904 8.107 0.797 RESID 57 (V): N 119.311 119.311 121.861 -2.550 RESID 57 (V): HA 4.290 4.290 3.973 0.317 RESID 57 (V): CA 58.086 58.086 62.790 -4.704 RESID 57 (V): CB 32.263 32.263 32.776 -0.513 RESID 57 (V): H 7.603 7.603 7.289 0.314 RESID 58 (G): N 111.807 111.807 112.820 -1.013 RESID 58 (G): CA 42.686 42.686 45.294 -2.608 RESID 58 (G): H 8.897 8.897 8.379 0.518 RESID 59 (G): N 114.314 114.314 112.915 1.399 RESID 59 (G): CA 40.873 40.873 43.893 -3.020 RESID 59 (G): H 9.338 9.338 7.814 1.524 RESID 60 (N): N 120.029 120.029 117.450 2.579 RESID 60 (N): HA 4.853 4.853 4.562 0.291 RESID 60 (N): CA 48.714 48.714 53.064 -4.350 RESID 60 (N): CB 37.573 37.573 38.669 -1.096 RESID 60 (N): H 9.177 9.177 8.511 0.666 RESID 61 (S): N 108.169 108.169 114.618 -6.449 RESID 61 (S): HA 4.144 4.144 4.324 -0.180 RESID 61 (S): CA 56.686 56.686 59.312 -2.626 RESID 61 (S): CB 60.555 60.555 62.576 -2.021 RESID 61 (S): H 7.739 7.739 8.897 -1.158 RESID 62 (N): N 124.858 124.858 117.103 7.755 RESID 62 (N): HA 4.670 4.670 4.141 0.529 RESID 62 (N): CA 48.046 48.046 54.359 -6.313 RESID 62 (N): CB 32.231 32.231 38.141 -5.910 RESID 62 (N): H 8.174 8.174 8.306 -0.132 RESID 63 (N): N 117.575 117.575 120.219 -2.644 RESID 63 (N): HA 4.656 4.656 4.544 0.112 RESID 63 (N): CA 50.500 50.500 53.795 -3.295 RESID 63 (N): CB 36.120 36.120 37.949 -1.829 RESID 63 (N): H 6.198 6.198 7.829 -1.631 RESID 64 (F): N 123.416 123.416 123.120 0.296 RESID 64 (F): HA 4.930 4.930 4.921 0.009 RESID 64 (F): C 171.129 171.129 175.268 -4.139 RESID 64 (F): CA 53.136 53.136 56.723 -3.587 RESID 64 (F): CB 40.065 40.065 41.883 -1.818 RESID 64 (F): H 9.770 9.770 9.027 0.743 RESID 65 (L): N 121.524 121.524 122.119 -0.595 RESID 65 (L): HA 4.135 4.135 4.653 -0.518 RESID 65 (L): CA 54.741 54.741 55.473 -0.732 RESID 65 (L): CB 39.887 39.887 42.094 -2.207 RESID 65 (L): H 9.741 9.741 8.954 0.787 RESID 66 (T): N 102.391 102.391 112.040 -9.649 RESID 66 (T): HA 4.498 4.498 4.428 0.070 RESID 66 (T): CA 55.536 55.536 62.526 -6.990 RESID 66 (T): CB 9.357 9.357 70.226 -60.869 RESID 66 (T): H 7.102 7.102 7.928 -0.826 RESID 67 (K): N 124.404 124.404 117.095 7.309 RESID 67 (K): HA 4.355 4.355 4.009 0.346 RESID 67 (K): CA 55.819 55.819 57.487 -1.668 RESID 67 (K): CB 29.013 29.013 32.494 -3.481 RESID 67 (K): H 8.097 8.097 7.921 0.176 RESID 68 (E): N 117.327 117.327 121.146 -3.819 RESID 68 (E): HA 3.618 3.618 3.944 -0.326 RESID 68 (E): CA 57.554 57.554 59.061 -1.507 RESID 68 (E): CB 25.710 25.710 29.338 -3.628 RESID 68 (E): H 8.549 8.549 8.679 -0.130 RESID 69 (D): N 119.744 119.744 119.912 -0.168 RESID 69 (D): HA 4.144 4.144 3.990 0.154 RESID 69 (D): CA 54.546 54.546 55.919 -1.373 RESID 69 (D): CB 38.443 38.443 39.515 -1.072 RESID 69 (D): H 7.724 7.724 7.964 -0.240 RESID 70 (C): N 118.793 118.793 118.896 -0.103 RESID 70 (C): HA 3.826 3.826 4.442 -0.616 RESID 70 (C): CA 55.949 55.949 61.091 -5.142 RESID 70 (C): CB 39.155 39.155 27.029 12.126 RESID 70 (C): H 6.678 6.678 7.337 -0.659 RESID 71 (C): N 120.522 120.522 117.895 2.627 RESID 71 (C): HA 3.808 3.808 4.273 -0.465 RESID 71 (C): CA 55.951 55.951 57.892 -1.940 RESID 71 (C): CB 39.102 39.102 25.626 13.476 RESID 71 (C): H 8.875 8.875 8.065 0.810 RESID 72 (R): N 120.053 120.053 121.391 -1.338 RESID 72 (R): HA 3.728 3.728 4.432 -0.704 RESID 72 (R): CA 56.512 56.512 56.523 -0.011 RESID 72 (R): CB 27.263 27.263 31.263 -4.000 RESID 72 (R): H 8.071 8.071 7.752 0.319 RESID 73 (E): N 115.344 115.344 119.878 -4.534 RESID 73 (E): HA 4.031 4.031 4.177 -0.146 RESID 73 (E): CA 55.948 55.948 59.250 -3.302 RESID 73 (E): CB 28.275 28.275 30.076 -1.801 RESID 73 (E): H 7.316 7.316 8.310 -0.994 RESID 74 (C): N 111.421 111.421 117.923 -6.502 RESID 74 (C): HA 4.724 4.724 4.290 0.434 RESID 74 (C): CA 50.923 50.923 60.333 -9.410 RESID 74 (C): CB 39.997 39.997 25.812 14.185 RESID 74 (C): H 7.791 7.791 8.646 -0.855 RESID 75 (A): N 121.347 121.347 120.472 0.875 RESID 75 (A): HA 4.172 4.172 3.963 0.209 RESID 75 (A): CA 50.210 50.210 54.020 -3.810 RESID 75 (A): CB 17.833 17.833 18.400 -0.567 RESID 75 (A): H 7.867 7.867 8.315 -0.448 RESID 76 (Q): N 119.667 119.667 116.813 2.854 RESID 76 (Q): HA 4.194 4.194 4.343 -0.149 RESID 76 (Q): CA 52.706 52.706 56.289 -3.583 RESID 76 (Q): CB 25.658 25.658 28.737 -3.079 RESID 76 (Q): H 8.365 8.365 7.638 0.727 RESID 77 (G): N 108.916 108.916 108.452 0.464 RESID 77 (G): CA 42.555 42.555 45.608 -3.053 RESID 77 (G): H 8.144 8.144 8.132 0.012 RESID 78 (S): N 115.911 115.911 115.269 0.642 RESID 78 (S): HA 4.324 4.324 4.627 -0.303 RESID 78 (S): CA 55.529 55.529 58.185 -2.656 RESID 78 (S): CB 61.064 61.064 64.409 -3.345 RESID 78 (S): H 7.891 7.891 8.126 -0.235 N HA C CA CB H RESID 23 (K): -2.032 -0.258 ----- -2.188 -2.805 0.220 RESID 24 (C): -4.825 0.026 ----- -7.249 10.461 -0.693 RESID 25 (Q): -6.372 -0.170 ----- -2.221 -1.126 -0.517 RESID 26 (L): -1.840 -0.412 ----- -1.766 -3.826 -0.994 RESID 28 (S): -0.919 -0.475 ----- -3.514 -4.319 -0.527 RESID 29 (D): -2.552 0.064 ----- -4.417 -2.217 -0.944 RESID 30 (V): -1.243 -0.483 ----- -0.820 -5.164 -0.226 RESID 31 (G): -1.352 ----- ----- -2.696 ----- 1.100 RESID 32 (K): 1.399 -0.254 ----- -3.536 -4.252 -0.014 RESID 33 (G): -0.983 ----- ----- -3.825 ----- 0.060 RESID 34 (K): -2.574 0.202 ----- -4.508 -3.280 -0.146 RESID 35 (A): 0.193 -0.897 ----- -1.631 -1.703 0.034 RESID 36 (S): -4.097 -0.535 ----- -5.680 -2.404 -0.388 RESID 37 (F): -4.689 -0.039 ----- -4.146 -6.310 -0.777 RESID 38 (T): 3.300 -0.710 ----- 0.710 -64.454 1.725 RESID 39 (R): 4.927 -0.265 ----- -3.568 -1.512 -0.469 RESID 40 (Y): -4.769 0.356 ----- -4.005 -0.313 -0.008 RESID 41 (Y): 2.012 -0.263 ----- -3.151 -2.889 0.385 RESID 42 (Y): -0.787 -1.119 ----- -0.338 -6.028 1.710 RESID 43 (N): 6.921 -0.756 ----- -3.631 -6.413 -0.136 RESID 44 (E): 1.346 -0.601 ----- 0.096 -3.630 -0.015 RESID 45 (E): -0.690 -0.201 ----- -1.835 -2.940 -1.034 RESID 46 (S): -0.588 -0.176 ----- -4.569 -2.249 -0.763 RESID 47 (G): 2.264 ----- ----- -2.539 ----- 0.985 RESID 48 (K): -3.186 -0.146 ----- -3.204 -3.560 -0.685 RESID 49 (C): -0.266 -0.031 ----- -1.924 13.755 -0.024 RESID 50 (E): 5.261 -0.049 ----- -3.749 -3.325 0.289 RESID 51 (T): -3.330 -0.429 ----- -2.626 -63.000 -0.350 RESID 52 (F): -5.950 -0.162 ----- -3.712 -5.622 -0.202 RESID 53 (I): -2.391 0.100 ----- -5.253 -4.688 0.617 RESID 54 (Y): 1.459 -0.215 ----- -5.133 -3.611 0.101 RESID 55 (G): 2.716 ----- ----- -1.383 ----- 1.022 RESID 56 (G): 4.528 ----- ----- -2.018 ----- 0.797 RESID 57 (V): -2.550 0.317 ----- -4.704 -0.513 0.314 RESID 58 (G): -1.013 ----- ----- -2.608 ----- 0.518 RESID 59 (G): 1.399 ----- ----- -3.020 ----- 1.524 RESID 60 (N): 2.579 0.291 ----- -4.350 -1.096 0.666 RESID 61 (S): -6.449 -0.180 ----- -2.626 -2.021 -1.158 RESID 62 (N): 7.755 0.529 ----- -6.313 -5.910 -0.132 RESID 63 (N): -2.644 0.112 ----- -3.295 -1.829 -1.631 RESID 64 (F): 0.296 0.009 -4.139 -3.587 -1.818 0.743 RESID 65 (L): -0.595 -0.518 ----- -0.732 -2.207 0.787 RESID 66 (T): -9.649 0.070 ----- -6.990 -60.869 -0.826 RESID 67 (K): 7.309 0.346 ----- -1.668 -3.481 0.176 RESID 68 (E): -3.819 -0.326 ----- -1.507 -3.628 -0.130 RESID 69 (D): -0.168 0.154 ----- -1.373 -1.072 -0.240 RESID 70 (C): -0.103 -0.616 ----- -5.142 12.126 -0.659 RESID 71 (C): 2.627 -0.465 ----- -1.940 13.476 0.810 RESID 72 (R): -1.338 -0.704 ----- -0.011 -4.000 0.319 RESID 73 (E): -4.534 -0.146 ----- -3.302 -1.801 -0.994 RESID 74 (C): -6.502 0.434 ----- -9.410 14.185 -0.855 RESID 75 (A): 0.875 0.209 ----- -3.810 -0.567 -0.448 RESID 76 (Q): 2.854 -0.149 ----- -3.583 -3.079 0.727 RESID 77 (G): 0.464 ----- ----- -3.053 ----- 0.012 RESID 78 (S): 0.642 -0.303 ----- -2.656 -3.345 -0.235 DATA CS_STAT_INFO N RMS: 3.654 ppm Count: 56 Average Difference: 0.505 +/- 3.652 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 64 Average Difference: 0.194 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 4.139 ppm Count: 1 Average Difference: 4.139 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.671 ppm Count: 56 Average Difference: 3.157 +/- 1.892 ppm DATA CS_STAT_INFO CB RMS: 16.548 ppm Count: 48 Average Difference: 5.174 +/- 15.885 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 56 Average Difference: 0.011 +/- 0.732 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 119.663 4.474 RESID 22 (K): HA 3.940 3.940 4.502 -0.562 RESID 22 (K): CA 55.888 55.888 56.798 -0.910 RESID 22 (K): CB 29.130 29.130 32.580 -3.450 RESID 22 (K): H 8.427 8.427 8.201 0.226 RESID 23 (K): N 117.027 117.027 118.032 -1.005 RESID 23 (K): HA 3.901 3.901 4.508 -0.608 RESID 23 (K): CA 55.805 55.805 57.067 -1.262 RESID 23 (K): CB 29.212 29.212 32.909 -3.697 RESID 23 (K): H 8.330 8.330 7.752 0.578 RESID 24 (C): N 113.784 113.784 120.531 -6.747 RESID 24 (C): HA 4.373 4.373 4.406 -0.033 RESID 24 (C): CA 53.140 53.140 59.338 -6.198 RESID 24 (C): CB 37.298 37.298 26.270 11.028 RESID 24 (C): H 7.202 7.202 8.607 -1.405 RESID 25 (Q): N 113.006 113.006 117.166 -4.160 RESID 25 (Q): HA 4.425 4.425 4.479 -0.054 RESID 25 (Q): CA 52.378 52.378 54.378 -2.000 RESID 25 (Q): CB 27.346 27.346 28.560 -1.214 RESID 25 (Q): H 7.530 7.530 7.836 -0.306 RESID 26 (L): N 120.822 120.822 122.135 -1.313 RESID 26 (L): HA 4.418 4.418 4.757 -0.339 RESID 26 (L): CA 50.351 50.351 51.498 -1.147 RESID 26 (L): CB 38.607 38.607 43.125 -4.518 RESID 26 (L): H 7.077 7.077 8.169 -1.092 RESID 28 (S): N 113.519 113.519 113.497 0.022 RESID 28 (S): HA 3.432 3.432 4.190 -0.758 RESID 28 (S): CA 55.055 55.055 57.577 -2.522 RESID 28 (S): CB 58.928 58.928 62.891 -3.963 RESID 28 (S): H 7.568 7.568 7.706 -0.138 RESID 29 (D): N 120.321 120.321 120.768 -0.447 RESID 29 (D): HA 4.768 4.768 4.837 -0.069 RESID 29 (D): CA 49.670 49.670 54.070 -4.400 RESID 29 (D): CB 40.770 40.770 43.223 -2.453 RESID 29 (D): H 7.094 7.094 8.102 -1.008 RESID 30 (V): N 123.324 123.324 121.608 1.716 RESID 30 (V): HA 4.396 4.396 4.397 -0.001 RESID 30 (V): CA 61.053 61.053 61.960 -0.907 RESID 30 (V): CB 29.280 29.280 33.525 -4.245 RESID 30 (V): H 8.334 8.334 8.439 -0.105 RESID 31 (G): N 107.906 107.906 107.884 0.022 RESID 31 (G): CA 42.595 42.595 45.056 -2.461 RESID 31 (G): H 8.630 8.630 8.289 0.341 RESID 32 (K): N 121.083 121.083 120.380 0.703 RESID 32 (K): HA 4.486 4.486 4.587 -0.101 RESID 32 (K): CA 51.744 51.744 54.675 -2.932 RESID 32 (K): CB 31.728 31.728 35.217 -3.489 RESID 32 (K): H 8.681 8.681 8.323 0.358 RESID 33 (G): N 106.479 106.479 107.787 -1.308 RESID 33 (G): CA 40.993 40.993 44.575 -3.582 RESID 33 (G): H 8.197 8.197 8.156 0.041 RESID 34 (K): N 115.872 115.872 120.912 -5.040 RESID 34 (K): HA 4.435 4.435 4.253 0.182 RESID 34 (K): CA 52.244 52.244 56.433 -4.189 RESID 34 (K): CB 29.671 29.671 32.375 -2.704 RESID 34 (K): H 8.133 8.133 8.511 -0.378 RESID 35 (A): N 123.180 123.180 122.940 0.240 RESID 35 (A): HA 3.835 3.835 4.655 -0.820 RESID 35 (A): CA 49.386 49.386 50.487 -1.101 RESID 35 (A): CB 16.399 16.399 17.858 -1.459 RESID 35 (A): H 7.783 7.783 7.779 0.004 RESID 36 (S): N 112.188 112.188 118.634 -6.446 RESID 36 (S): HA 3.957 3.957 4.348 -0.391 RESID 36 (S): CA 53.537 53.537 58.901 -5.364 RESID 36 (S): CB 59.837 59.837 62.635 -2.798 RESID 36 (S): H 7.715 7.715 8.347 -0.632 RESID 37 (F): N 121.398 121.398 127.294 -5.896 RESID 37 (F): HA 4.791 4.791 4.895 -0.104 RESID 37 (F): CA 52.740 52.740 56.962 -4.222 RESID 37 (F): CB 36.843 36.843 43.175 -6.332 RESID 37 (F): H 8.173 8.173 8.818 -0.645 RESID 38 (T): N 120.956 120.956 118.043 2.913 RESID 38 (T): HA 4.304 4.304 5.225 -0.921 RESID 38 (T): CA 61.451 61.451 60.311 1.140 RESID 38 (T): CB 4.676 4.676 69.513 -64.837 RESID 38 (T): H 9.024 9.024 7.398 1.626 RESID 39 (R): N 130.390 130.390 124.741 5.649 RESID 39 (R): HA 4.558 4.558 5.231 -0.673 RESID 39 (R): CA 48.684 48.684 52.739 -4.055 RESID 39 (R): CB 31.460 31.460 34.178 -2.718 RESID 39 (R): H 8.537 8.537 8.938 -0.401 RESID 40 (Y): N 115.573 115.573 118.086 -2.513 RESID 40 (Y): HA 5.570 5.570 5.611 -0.041 RESID 40 (Y): CA 54.190 54.190 56.631 -2.441 RESID 40 (Y): CB 39.023 39.023 40.602 -1.579 RESID 40 (Y): H 8.835 8.835 9.130 -0.295 RESID 41 (Y): N 121.351 121.351 119.290 2.061 RESID 41 (Y): HA 5.035 5.035 5.243 -0.208 RESID 41 (Y): CA 51.929 51.929 55.617 -3.688 RESID 41 (Y): CB 38.745 38.745 41.622 -2.877 RESID 41 (Y): H 9.739 9.739 9.280 0.459 RESID 42 (Y): N 124.575 124.575 120.390 4.185 RESID 42 (Y): HA 4.213 4.213 5.439 -1.226 RESID 42 (Y): CA 55.942 55.942 54.863 1.079 RESID 42 (Y): CB 36.688 36.688 40.065 -3.377 RESID 42 (Y): H 10.197 10.197 7.674 2.523 RESID 43 (N): N 126.065 126.065 120.597 5.468 RESID 43 (N): HA 4.400 4.400 5.315 -0.915 RESID 43 (N): CA 47.920 47.920 51.733 -3.813 RESID 43 (N): CB 35.394 35.394 41.489 -6.095 RESID 43 (N): H 7.641 7.641 8.642 -1.001 RESID 44 (E): N 124.387 124.387 123.402 0.985 RESID 44 (E): HA 3.683 3.683 4.441 -0.758 RESID 44 (E): CA 55.858 55.858 56.710 -0.852 RESID 44 (E): CB 26.774 26.774 30.849 -4.075 RESID 44 (E): H 8.585 8.585 8.087 0.498 RESID 45 (E): N 117.250 117.250 117.453 -0.203 RESID 45 (E): HA 3.924 3.924 4.140 -0.216 RESID 45 (E): CA 56.178 56.178 57.967 -1.789 RESID 45 (E): CB 26.521 26.521 29.304 -2.783 RESID 45 (E): H 7.850 7.850 8.951 -1.101 RESID 46 (S): N 111.371 111.371 111.915 -0.544 RESID 46 (S): HA 4.326 4.326 4.452 -0.126 RESID 46 (S): CA 54.627 54.627 59.213 -4.586 RESID 46 (S): CB 62.220 62.220 63.964 -1.744 RESID 46 (S): H 7.144 7.144 8.104 -0.960 RESID 47 (G): N 112.897 112.897 111.447 1.450 RESID 47 (G): CA 43.013 43.013 45.772 -2.759 RESID 47 (G): H 8.324 8.324 7.777 0.547 RESID 48 (K): N 116.209 116.209 119.041 -2.832 RESID 48 (K): HA 4.563 4.563 4.898 -0.335 RESID 48 (K): CA 50.794 50.794 53.892 -3.098 RESID 48 (K): CB 32.796 32.796 36.268 -3.472 RESID 48 (K): H 7.152 7.152 8.156 -1.004 RESID 49 (C): N 119.291 119.291 119.741 -0.450 RESID 49 (C): HA 5.230 5.230 5.359 -0.129 RESID 49 (C): CA 55.771 55.771 57.538 -1.767 RESID 49 (C): CB 44.705 44.705 30.548 14.157 RESID 49 (C): H 8.517 8.517 8.549 -0.032 RESID 50 (E): N 126.203 126.203 123.396 2.807 RESID 50 (E): HA 4.699 4.699 4.750 -0.051 RESID 50 (E): CA 51.712 51.712 54.942 -3.230 RESID 50 (E): CB 30.507 30.507 34.562 -4.055 RESID 50 (E): H 8.965 8.965 8.656 0.309 RESID 51 (T): N 108.918 108.918 112.406 -3.488 RESID 51 (T): HA 5.064 5.064 5.480 -0.416 RESID 51 (T): CA 57.801 57.801 61.015 -3.214 RESID 51 (T): CB 7.717 7.717 70.249 -62.532 RESID 51 (T): H 8.070 8.070 8.422 -0.352 RESID 52 (F): N 119.261 119.261 124.112 -4.851 RESID 52 (F): HA 4.746 4.746 4.958 -0.212 RESID 52 (F): CA 52.941 52.941 56.505 -3.564 RESID 52 (F): CB 38.104 38.104 43.586 -5.482 RESID 52 (F): H 9.144 9.144 9.101 0.043 RESID 53 (I): N 119.982 119.982 121.573 -1.591 RESID 53 (I): HA 4.428 4.428 4.676 -0.248 RESID 53 (I): CA 55.916 55.916 60.898 -4.982 RESID 53 (I): CB 33.583 33.583 38.519 -4.936 RESID 53 (I): H 8.067 8.067 7.281 0.786 RESID 54 (Y): N 127.803 127.803 127.091 0.712 RESID 54 (Y): HA 4.940 4.940 5.286 -0.346 RESID 54 (Y): CA 51.542 51.542 56.441 -4.899 RESID 54 (Y): CB 39.425 39.425 43.527 -4.102 RESID 54 (Y): H 9.047 9.047 9.132 -0.085 RESID 55 (G): N 113.856 113.856 109.746 4.110 RESID 55 (G): CA 43.424 43.424 44.656 -1.232 RESID 55 (G): H 8.849 8.849 8.091 0.758 RESID 56 (G): N 111.910 111.910 106.721 5.189 RESID 56 (G): CA 42.714 42.714 44.788 -2.074 RESID 56 (G): H 8.904 8.904 7.862 1.042 RESID 57 (V): N 119.311 119.311 121.951 -2.640 RESID 57 (V): HA 4.290 4.290 4.228 0.062 RESID 57 (V): CA 58.086 58.086 62.316 -4.231 RESID 57 (V): CB 32.263 32.263 32.486 -0.223 RESID 57 (V): H 7.603 7.603 7.592 0.011 RESID 58 (G): N 111.807 111.807 111.201 0.606 RESID 58 (G): CA 42.686 42.686 45.156 -2.470 RESID 58 (G): H 8.897 8.897 8.521 0.376 RESID 59 (G): N 114.314 114.314 108.485 5.829 RESID 59 (G): CA 40.873 40.873 43.483 -2.610 RESID 59 (G): H 9.338 9.338 8.118 1.220 RESID 60 (N): N 120.029 120.029 117.804 2.225 RESID 60 (N): HA 4.853 4.853 4.641 0.212 RESID 60 (N): CA 48.714 48.714 52.621 -3.907 RESID 60 (N): CB 37.573 37.573 38.940 -1.367 RESID 60 (N): H 9.177 9.177 8.632 0.545 RESID 61 (S): N 108.169 108.169 114.245 -6.076 RESID 61 (S): HA 4.144 4.144 4.209 -0.065 RESID 61 (S): CA 56.686 56.686 59.575 -2.889 RESID 61 (S): CB 60.555 60.555 62.614 -2.058 RESID 61 (S): H 7.739 7.739 8.677 -0.938 RESID 62 (N): N 124.858 124.858 116.450 8.408 RESID 62 (N): HA 4.670 4.670 4.657 0.013 RESID 62 (N): CA 48.046 48.046 52.736 -4.690 RESID 62 (N): CB 32.231 32.231 39.380 -7.149 RESID 62 (N): H 8.174 8.174 7.904 0.270 RESID 63 (N): N 117.575 117.575 118.649 -1.074 RESID 63 (N): HA 4.656 4.656 5.203 -0.547 RESID 63 (N): CA 50.500 50.500 52.890 -2.390 RESID 63 (N): CB 36.120 36.120 40.307 -4.187 RESID 63 (N): H 6.198 6.198 7.596 -1.398 RESID 64 (F): N 123.416 123.416 121.760 1.656 RESID 64 (F): HA 4.930 4.930 5.031 -0.101 RESID 64 (F): C 171.129 171.129 175.510 -4.381 RESID 64 (F): CA 53.136 53.136 57.410 -4.274 RESID 64 (F): CB 40.065 40.065 42.650 -2.585 RESID 64 (F): H 9.770 9.770 8.836 0.934 RESID 65 (L): N 121.524 121.524 119.911 1.613 RESID 65 (L): HA 4.135 4.135 4.974 -0.839 RESID 65 (L): CA 54.741 54.741 55.608 -0.867 RESID 65 (L): CB 39.887 39.887 41.542 -1.655 RESID 65 (L): H 9.741 9.741 8.884 0.857 RESID 66 (T): N 102.391 102.391 111.739 -9.348 RESID 66 (T): HA 4.498 4.498 4.267 0.231 RESID 66 (T): CA 55.536 55.536 63.894 -8.358 RESID 66 (T): CB 9.357 9.357 69.345 -59.988 RESID 66 (T): H 7.102 7.102 7.919 -0.817 RESID 67 (K): N 124.404 124.404 117.591 6.813 RESID 67 (K): HA 4.355 4.355 3.533 0.822 RESID 67 (K): CA 55.819 55.819 57.433 -1.614 RESID 67 (K): CB 29.013 29.013 32.501 -3.488 RESID 67 (K): H 8.097 8.097 8.487 -0.390 RESID 68 (E): N 117.327 117.327 120.718 -3.391 RESID 68 (E): HA 3.618 3.618 3.863 -0.245 RESID 68 (E): CA 57.554 57.554 59.600 -2.046 RESID 68 (E): CB 25.710 25.710 29.248 -3.538 RESID 68 (E): H 8.549 8.549 8.604 -0.055 RESID 69 (D): N 119.744 119.744 119.281 0.463 RESID 69 (D): HA 4.144 4.144 4.020 0.124 RESID 69 (D): CA 54.546 54.546 56.577 -2.031 RESID 69 (D): CB 38.443 38.443 39.711 -1.268 RESID 69 (D): H 7.724 7.724 8.090 -0.366 RESID 70 (C): N 118.793 118.793 118.660 0.133 RESID 70 (C): HA 3.826 3.826 4.230 -0.404 RESID 70 (C): CA 55.949 55.949 60.728 -4.779 RESID 70 (C): CB 39.155 39.155 26.886 12.269 RESID 70 (C): H 6.678 6.678 7.565 -0.887 RESID 71 (C): N 120.522 120.522 117.318 3.204 RESID 71 (C): HA 3.808 3.808 4.341 -0.533 RESID 71 (C): CA 55.951 55.951 57.918 -1.967 RESID 71 (C): CB 39.102 39.102 26.278 12.824 RESID 71 (C): H 8.875 8.875 7.848 1.027 RESID 72 (R): N 120.053 120.053 121.517 -1.464 RESID 72 (R): HA 3.728 3.728 4.353 -0.625 RESID 72 (R): CA 56.512 56.512 56.785 -0.273 RESID 72 (R): CB 27.263 27.263 31.583 -4.320 RESID 72 (R): H 8.071 8.071 7.576 0.495 RESID 73 (E): N 115.344 115.344 120.539 -5.195 RESID 73 (E): HA 4.031 4.031 4.144 -0.113 RESID 73 (E): CA 55.948 55.948 58.996 -3.048 RESID 73 (E): CB 28.275 28.275 29.770 -1.495 RESID 73 (E): H 7.316 7.316 8.261 -0.945 RESID 74 (C): N 111.421 111.421 117.416 -5.995 RESID 74 (C): HA 4.724 4.724 4.306 0.418 RESID 74 (C): CA 50.923 50.923 60.470 -9.547 RESID 74 (C): CB 39.997 39.997 25.715 14.282 RESID 74 (C): H 7.791 7.791 8.510 -0.719 RESID 75 (A): N 121.347 121.347 121.357 -0.010 RESID 75 (A): HA 4.172 4.172 4.269 -0.097 RESID 75 (A): CA 50.210 50.210 54.531 -4.321 RESID 75 (A): CB 17.833 17.833 18.344 -0.511 RESID 75 (A): H 7.867 7.867 7.998 -0.131 RESID 76 (Q): N 119.667 119.667 117.290 2.377 RESID 76 (Q): HA 4.194 4.194 4.200 -0.006 RESID 76 (Q): CA 52.706 52.706 56.891 -4.184 RESID 76 (Q): CB 25.658 25.658 29.046 -3.388 RESID 76 (Q): H 8.365 8.365 7.894 0.471 RESID 77 (G): N 108.916 108.916 106.422 2.494 RESID 77 (G): CA 42.555 42.555 45.296 -2.741 RESID 77 (G): H 8.144 8.144 8.128 0.016 RESID 78 (S): N 115.911 115.911 116.277 -0.366 RESID 78 (S): HA 4.324 4.324 4.726 -0.402 RESID 78 (S): CA 55.529 55.529 58.587 -3.058 RESID 78 (S): CB 61.064 61.064 64.898 -3.834 RESID 78 (S): H 7.891 7.891 8.485 -0.594 N HA C CA CB H RESID 23 (K): -1.005 -0.608 ----- -1.262 -3.697 0.578 RESID 24 (C): -6.747 -0.033 ----- -6.198 11.028 -1.405 RESID 25 (Q): -4.160 -0.054 ----- -2.000 -1.214 -0.306 RESID 26 (L): -1.313 -0.339 ----- -1.147 -4.518 -1.092 RESID 28 (S): 0.022 -0.758 ----- -2.522 -3.963 -0.138 RESID 29 (D): -0.447 -0.069 ----- -4.400 -2.453 -1.008 RESID 30 (V): 1.716 -0.001 ----- -0.907 -4.245 -0.105 RESID 31 (G): 0.022 ----- ----- -2.461 ----- 0.341 RESID 32 (K): 0.703 -0.101 ----- -2.932 -3.489 0.358 RESID 33 (G): -1.308 ----- ----- -3.582 ----- 0.041 RESID 34 (K): -5.040 0.182 ----- -4.189 -2.704 -0.378 RESID 35 (A): 0.240 -0.820 ----- -1.101 -1.459 0.004 RESID 36 (S): -6.446 -0.391 ----- -5.364 -2.798 -0.632 RESID 37 (F): -5.896 -0.104 ----- -4.222 -6.332 -0.645 RESID 38 (T): 2.913 -0.921 ----- 1.140 -64.837 1.626 RESID 39 (R): 5.649 -0.673 ----- -4.055 -2.718 -0.401 RESID 40 (Y): -2.513 -0.041 ----- -2.441 -1.579 -0.295 RESID 41 (Y): 2.061 -0.208 ----- -3.688 -2.877 0.459 RESID 42 (Y): 4.185 -1.226 ----- 1.079 -3.377 2.523 RESID 43 (N): 5.468 -0.915 ----- -3.813 -6.095 -1.001 RESID 44 (E): 0.985 -0.758 ----- -0.852 -4.075 0.498 RESID 45 (E): -0.203 -0.216 ----- -1.789 -2.783 -1.101 RESID 46 (S): -0.544 -0.126 ----- -4.586 -1.744 -0.960 RESID 47 (G): 1.450 ----- ----- -2.759 ----- 0.547 RESID 48 (K): -2.832 -0.335 ----- -3.098 -3.472 -1.004 RESID 49 (C): -0.450 -0.129 ----- -1.767 14.157 -0.032 RESID 50 (E): 2.807 -0.051 ----- -3.230 -4.055 0.309 RESID 51 (T): -3.488 -0.416 ----- -3.214 -62.532 -0.352 RESID 52 (F): -4.851 -0.212 ----- -3.564 -5.482 0.043 RESID 53 (I): -1.591 -0.248 ----- -4.982 -4.936 0.786 RESID 54 (Y): 0.712 -0.346 ----- -4.899 -4.102 -0.085 RESID 55 (G): 4.110 ----- ----- -1.232 ----- 0.758 RESID 56 (G): 5.189 ----- ----- -2.074 ----- 1.042 RESID 57 (V): -2.640 0.062 ----- -4.231 -0.223 0.011 RESID 58 (G): 0.606 ----- ----- -2.470 ----- 0.376 RESID 59 (G): 5.829 ----- ----- -2.610 ----- 1.220 RESID 60 (N): 2.225 0.212 ----- -3.907 -1.367 0.545 RESID 61 (S): -6.076 -0.065 ----- -2.889 -2.058 -0.938 RESID 62 (N): 8.408 0.013 ----- -4.690 -7.149 0.270 RESID 63 (N): -1.074 -0.547 ----- -2.390 -4.187 -1.398 RESID 64 (F): 1.656 -0.101 -4.381 -4.274 -2.585 0.934 RESID 65 (L): 1.613 -0.839 ----- -0.867 -1.655 0.857 RESID 66 (T): -9.348 0.231 ----- -8.358 -59.988 -0.817 RESID 67 (K): 6.813 0.822 ----- -1.614 -3.488 -0.390 RESID 68 (E): -3.391 -0.245 ----- -2.046 -3.538 -0.055 RESID 69 (D): 0.463 0.124 ----- -2.031 -1.268 -0.366 RESID 70 (C): 0.133 -0.404 ----- -4.779 12.269 -0.887 RESID 71 (C): 3.204 -0.533 ----- -1.967 12.824 1.027 RESID 72 (R): -1.464 -0.625 ----- -0.273 -4.320 0.495 RESID 73 (E): -5.195 -0.113 ----- -3.048 -1.495 -0.945 RESID 74 (C): -5.995 0.418 ----- -9.547 14.282 -0.719 RESID 75 (A): -0.010 -0.097 ----- -4.321 -0.511 -0.131 RESID 76 (Q): 2.377 -0.006 ----- -4.184 -3.388 0.471 RESID 77 (G): 2.494 ----- ----- -2.741 ----- 0.016 RESID 78 (S): -0.366 -0.402 ----- -3.058 -3.834 -0.594 DATA CS_STAT_INFO N RMS: 3.747 ppm Count: 56 Average Difference: 0.105 +/- 3.780 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 64 Average Difference: 0.211 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 4.381 ppm Count: 1 Average Difference: 4.381 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.571 ppm Count: 56 Average Difference: 3.023 +/- 1.917 ppm DATA CS_STAT_INFO CB RMS: 16.496 ppm Count: 48 Average Difference: 5.239 +/- 15.808 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 56 Average Difference: 0.033 +/- 0.786 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.369 1.768 RESID 22 (K): HA 3.940 3.940 4.119 -0.179 RESID 22 (K): CA 55.888 55.888 58.353 -2.465 RESID 22 (K): CB 29.130 29.130 32.387 -3.257 RESID 22 (K): H 8.427 8.427 8.650 -0.223 RESID 23 (K): N 117.027 117.027 118.838 -1.811 RESID 23 (K): HA 3.901 3.901 4.117 -0.216 RESID 23 (K): CA 55.805 55.805 58.159 -2.354 RESID 23 (K): CB 29.212 29.212 32.071 -2.859 RESID 23 (K): H 8.330 8.330 8.358 -0.028 RESID 24 (C): N 113.784 113.784 119.266 -5.482 RESID 24 (C): HA 4.373 4.373 4.394 -0.021 RESID 24 (C): CA 53.140 53.140 60.110 -6.970 RESID 24 (C): CB 37.298 37.298 27.002 10.296 RESID 24 (C): H 7.202 7.202 7.843 -0.641 RESID 25 (Q): N 113.006 113.006 119.733 -6.727 RESID 25 (Q): HA 4.425 4.425 4.606 -0.181 RESID 25 (Q): CA 52.378 52.378 54.614 -2.236 RESID 25 (Q): CB 27.346 27.346 28.152 -0.806 RESID 25 (Q): H 7.530 7.530 7.909 -0.379 RESID 26 (L): N 120.822 120.822 122.102 -1.280 RESID 26 (L): HA 4.418 4.418 4.865 -0.447 RESID 26 (L): CA 50.351 50.351 51.938 -1.587 RESID 26 (L): CB 38.607 38.607 42.303 -3.696 RESID 26 (L): H 7.077 7.077 7.752 -0.675 RESID 28 (S): N 113.519 113.519 113.611 -0.092 RESID 28 (S): HA 3.432 3.432 4.148 -0.716 RESID 28 (S): CA 55.055 55.055 57.646 -2.591 RESID 28 (S): CB 58.928 58.928 63.674 -4.746 RESID 28 (S): H 7.568 7.568 8.149 -0.581 RESID 29 (D): N 120.321 120.321 119.599 0.722 RESID 29 (D): HA 4.768 4.768 4.401 0.367 RESID 29 (D): CA 49.670 49.670 53.126 -3.456 RESID 29 (D): CB 40.770 40.770 43.180 -2.410 RESID 29 (D): H 7.094 7.094 7.317 -0.223 RESID 30 (V): N 123.324 123.324 121.509 1.815 RESID 30 (V): HA 4.396 4.396 4.409 -0.013 RESID 30 (V): CA 61.053 61.053 61.362 -0.309 RESID 30 (V): CB 29.280 29.280 32.721 -3.441 RESID 30 (V): H 8.334 8.334 8.196 0.138 RESID 31 (G): N 107.906 107.906 108.871 -0.965 RESID 31 (G): CA 42.595 42.595 44.735 -2.140 RESID 31 (G): H 8.630 8.630 7.533 1.097 RESID 32 (K): N 121.083 121.083 119.769 1.314 RESID 32 (K): HA 4.486 4.486 4.609 -0.123 RESID 32 (K): CA 51.744 51.744 55.281 -3.537 RESID 32 (K): CB 31.728 31.728 34.468 -2.740 RESID 32 (K): H 8.681 8.681 8.632 0.049 RESID 33 (G): N 106.479 106.479 108.979 -2.500 RESID 33 (G): CA 40.993 40.993 45.322 -4.329 RESID 33 (G): H 8.197 8.197 8.478 -0.281 RESID 34 (K): N 115.872 115.872 124.068 -8.196 RESID 34 (K): HA 4.435 4.435 4.312 0.123 RESID 34 (K): CA 52.244 52.244 55.466 -3.222 RESID 34 (K): CB 29.671 29.671 31.263 -1.592 RESID 34 (K): H 8.133 8.133 8.630 -0.497 RESID 35 (A): N 123.180 123.180 123.338 -0.158 RESID 35 (A): HA 3.835 3.835 4.119 -0.284 RESID 35 (A): CA 49.386 49.386 53.534 -4.148 RESID 35 (A): CB 16.399 16.399 19.224 -2.825 RESID 35 (A): H 7.783 7.783 7.577 0.206 RESID 36 (S): N 112.188 112.188 118.436 -6.248 RESID 36 (S): HA 3.957 3.957 4.540 -0.583 RESID 36 (S): CA 53.537 53.537 58.346 -4.809 RESID 36 (S): CB 59.837 59.837 64.219 -4.382 RESID 36 (S): H 7.715 7.715 8.839 -1.124 RESID 37 (F): N 121.398 121.398 121.558 -0.160 RESID 37 (F): HA 4.791 4.791 4.872 -0.081 RESID 37 (F): CA 52.740 52.740 57.251 -4.511 RESID 37 (F): CB 36.843 36.843 43.015 -6.172 RESID 37 (F): H 8.173 8.173 8.095 0.078 RESID 38 (T): N 120.956 120.956 118.300 2.656 RESID 38 (T): HA 4.304 4.304 5.149 -0.845 RESID 38 (T): CA 61.451 61.451 61.021 0.430 RESID 38 (T): CB 4.676 4.676 69.383 -64.707 RESID 38 (T): H 9.024 9.024 8.012 1.012 RESID 39 (R): N 130.390 130.390 125.390 5.000 RESID 39 (R): HA 4.558 4.558 5.361 -0.803 RESID 39 (R): CA 48.684 48.684 53.271 -4.587 RESID 39 (R): CB 31.460 31.460 34.652 -3.192 RESID 39 (R): H 8.537 8.537 9.165 -0.628 RESID 40 (Y): N 115.573 115.573 119.940 -4.367 RESID 40 (Y): HA 5.570 5.570 5.281 0.289 RESID 40 (Y): CA 54.190 54.190 57.305 -3.115 RESID 40 (Y): CB 39.023 39.023 42.171 -3.148 RESID 40 (Y): H 8.835 8.835 9.053 -0.218 RESID 41 (Y): N 121.351 121.351 116.887 4.464 RESID 41 (Y): HA 5.035 5.035 4.814 0.221 RESID 41 (Y): CA 51.929 51.929 56.584 -4.655 RESID 41 (Y): CB 38.745 38.745 40.468 -1.724 RESID 41 (Y): H 9.739 9.739 9.040 0.699 RESID 42 (Y): N 124.575 124.575 125.224 -0.649 RESID 42 (Y): HA 4.213 4.213 5.428 -1.215 RESID 42 (Y): CA 55.942 55.942 56.049 -0.107 RESID 42 (Y): CB 36.688 36.688 42.094 -5.406 RESID 42 (Y): H 10.197 10.197 8.854 1.343 RESID 43 (N): N 126.065 126.065 121.186 4.879 RESID 43 (N): HA 4.400 4.400 5.225 -0.825 RESID 43 (N): CA 47.920 47.920 51.346 -3.426 RESID 43 (N): CB 35.394 35.394 42.037 -6.643 RESID 43 (N): H 7.641 7.641 8.047 -0.406 RESID 44 (E): N 124.387 124.387 122.558 1.829 RESID 44 (E): HA 3.683 3.683 4.119 -0.436 RESID 44 (E): CA 55.858 55.858 56.583 -0.725 RESID 44 (E): CB 26.774 26.774 30.789 -4.015 RESID 44 (E): H 8.585 8.585 8.823 -0.238 RESID 45 (E): N 117.250 117.250 117.845 -0.595 RESID 45 (E): HA 3.924 3.924 4.074 -0.150 RESID 45 (E): CA 56.178 56.178 57.770 -1.592 RESID 45 (E): CB 26.521 26.521 29.292 -2.771 RESID 45 (E): H 7.850 7.850 8.884 -1.034 RESID 46 (S): N 111.371 111.371 111.785 -0.414 RESID 46 (S): HA 4.326 4.326 4.487 -0.161 RESID 46 (S): CA 54.627 54.627 58.861 -4.234 RESID 46 (S): CB 62.220 62.220 64.236 -2.015 RESID 46 (S): H 7.144 7.144 7.925 -0.781 RESID 47 (G): N 112.897 112.897 111.447 1.450 RESID 47 (G): CA 43.013 43.013 45.721 -2.708 RESID 47 (G): H 8.324 8.324 7.442 0.882 RESID 48 (K): N 116.209 116.209 119.410 -3.201 RESID 48 (K): HA 4.563 4.563 4.818 -0.255 RESID 48 (K): CA 50.794 50.794 54.058 -3.264 RESID 48 (K): CB 32.796 32.796 36.042 -3.246 RESID 48 (K): H 7.152 7.152 7.922 -0.770 RESID 49 (C): N 119.291 119.291 119.576 -0.285 RESID 49 (C): HA 5.230 5.230 5.301 -0.071 RESID 49 (C): CA 55.771 55.771 57.616 -1.845 RESID 49 (C): CB 44.705 44.705 30.667 14.038 RESID 49 (C): H 8.517 8.517 8.496 0.021 RESID 50 (E): N 126.203 126.203 121.539 4.664 RESID 50 (E): HA 4.699 4.699 4.602 0.097 RESID 50 (E): CA 51.712 51.712 55.307 -3.595 RESID 50 (E): CB 30.507 30.507 33.478 -2.971 RESID 50 (E): H 8.965 8.965 8.484 0.481 RESID 51 (T): N 108.918 108.918 111.596 -2.678 RESID 51 (T): HA 5.064 5.064 5.310 -0.246 RESID 51 (T): CA 57.801 57.801 60.242 -2.441 RESID 51 (T): CB 7.717 7.717 71.136 -63.419 RESID 51 (T): H 8.070 8.070 8.143 -0.073 RESID 52 (F): N 119.261 119.261 118.466 0.795 RESID 52 (F): HA 4.746 4.746 5.003 -0.257 RESID 52 (F): CA 52.941 52.941 54.675 -1.734 RESID 52 (F): CB 38.104 38.104 40.253 -2.149 RESID 52 (F): H 9.144 9.144 8.798 0.346 RESID 53 (I): N 119.982 119.982 120.122 -0.140 RESID 53 (I): HA 4.428 4.428 4.743 -0.315 RESID 53 (I): CA 55.916 55.916 61.410 -5.494 RESID 53 (I): CB 33.583 33.583 36.846 -3.264 RESID 53 (I): H 8.067 8.067 8.496 -0.429 RESID 54 (Y): N 127.803 127.803 128.675 -0.872 RESID 54 (Y): HA 4.940 4.940 4.956 -0.016 RESID 54 (Y): CA 51.542 51.542 56.810 -5.268 RESID 54 (Y): CB 39.425 39.425 43.229 -3.804 RESID 54 (Y): H 9.047 9.047 9.271 -0.224 RESID 55 (G): N 113.856 113.856 107.792 6.064 RESID 55 (G): CA 43.424 43.424 43.787 -0.363 RESID 55 (G): H 8.849 8.849 8.379 0.470 RESID 56 (G): N 111.910 111.910 106.387 5.523 RESID 56 (G): CA 42.714 42.714 45.026 -2.312 RESID 56 (G): H 8.904 8.904 8.484 0.420 RESID 57 (V): N 119.311 119.311 121.236 -1.925 RESID 57 (V): HA 4.290 4.290 4.117 0.173 RESID 57 (V): CA 58.086 58.086 62.456 -4.370 RESID 57 (V): CB 32.263 32.263 32.620 -0.357 RESID 57 (V): H 7.603 7.603 7.667 -0.064 RESID 58 (G): N 111.807 111.807 111.273 0.534 RESID 58 (G): CA 42.686 42.686 45.312 -2.626 RESID 58 (G): H 8.897 8.897 8.273 0.624 RESID 59 (G): N 114.314 114.314 110.765 3.549 RESID 59 (G): CA 40.873 40.873 44.483 -3.610 RESID 59 (G): H 9.338 9.338 8.050 1.288 RESID 60 (N): N 120.029 120.029 118.498 1.531 RESID 60 (N): HA 4.853 4.853 4.647 0.206 RESID 60 (N): CA 48.714 48.714 52.430 -3.716 RESID 60 (N): CB 37.573 37.573 39.045 -1.472 RESID 60 (N): H 9.177 9.177 8.201 0.976 RESID 61 (S): N 108.169 108.169 113.465 -5.296 RESID 61 (S): HA 4.144 4.144 4.286 -0.142 RESID 61 (S): CA 56.686 56.686 59.703 -3.017 RESID 61 (S): CB 60.555 60.555 62.763 -2.208 RESID 61 (S): H 7.739 7.739 8.525 -0.786 RESID 62 (N): N 124.858 124.858 117.569 7.289 RESID 62 (N): HA 4.670 4.670 4.522 0.148 RESID 62 (N): CA 48.046 48.046 52.972 -4.926 RESID 62 (N): CB 32.231 32.231 38.592 -6.361 RESID 62 (N): H 8.174 8.174 8.261 -0.087 RESID 63 (N): N 117.575 117.575 118.051 -0.476 RESID 63 (N): HA 4.656 4.656 4.713 -0.057 RESID 63 (N): CA 50.500 50.500 52.358 -1.858 RESID 63 (N): CB 36.120 36.120 39.958 -3.838 RESID 63 (N): H 6.198 6.198 6.989 -0.791 RESID 64 (F): N 123.416 123.416 123.138 0.278 RESID 64 (F): HA 4.930 4.930 4.938 -0.008 RESID 64 (F): C 171.129 171.129 175.241 -4.112 RESID 64 (F): CA 53.136 53.136 56.579 -3.443 RESID 64 (F): CB 40.065 40.065 42.110 -2.045 RESID 64 (F): H 9.770 9.770 8.951 0.819 RESID 65 (L): N 121.524 121.524 121.076 0.448 RESID 65 (L): HA 4.135 4.135 4.868 -0.733 RESID 65 (L): CA 54.741 54.741 55.809 -1.068 RESID 65 (L): CB 39.887 39.887 42.301 -2.414 RESID 65 (L): H 9.741 9.741 8.815 0.926 RESID 66 (T): N 102.391 102.391 110.649 -8.258 RESID 66 (T): HA 4.498 4.498 4.360 0.138 RESID 66 (T): CA 55.536 55.536 62.695 -7.159 RESID 66 (T): CB 9.357 9.357 69.455 -60.098 RESID 66 (T): H 7.102 7.102 7.836 -0.734 RESID 67 (K): N 124.404 124.404 118.639 5.765 RESID 67 (K): HA 4.355 4.355 4.197 0.158 RESID 67 (K): CA 55.819 55.819 57.387 -1.568 RESID 67 (K): CB 29.013 29.013 32.106 -3.093 RESID 67 (K): H 8.097 8.097 8.378 -0.281 RESID 68 (E): N 117.327 117.327 120.656 -3.329 RESID 68 (E): HA 3.618 3.618 3.850 -0.232 RESID 68 (E): CA 57.554 57.554 59.652 -2.098 RESID 68 (E): CB 25.710 25.710 29.299 -3.588 RESID 68 (E): H 8.549 8.549 8.630 -0.081 RESID 69 (D): N 119.744 119.744 119.584 0.160 RESID 69 (D): HA 4.144 4.144 4.002 0.142 RESID 69 (D): CA 54.546 54.546 56.357 -1.811 RESID 69 (D): CB 38.443 38.443 39.925 -1.482 RESID 69 (D): H 7.724 7.724 8.027 -0.303 RESID 70 (C): N 118.793 118.793 118.366 0.427 RESID 70 (C): HA 3.826 3.826 4.230 -0.404 RESID 70 (C): CA 55.949 55.949 60.974 -5.025 RESID 70 (C): CB 39.155 39.155 26.930 12.225 RESID 70 (C): H 6.678 6.678 7.541 -0.863 RESID 71 (C): N 120.522 120.522 117.322 3.200 RESID 71 (C): HA 3.808 3.808 4.268 -0.460 RESID 71 (C): CA 55.951 55.951 57.895 -1.944 RESID 71 (C): CB 39.102 39.102 26.282 12.820 RESID 71 (C): H 8.875 8.875 7.914 0.961 RESID 72 (R): N 120.053 120.053 121.942 -1.889 RESID 72 (R): HA 3.728 3.728 4.339 -0.611 RESID 72 (R): CA 56.512 56.512 57.187 -0.675 RESID 72 (R): CB 27.263 27.263 31.569 -4.306 RESID 72 (R): H 8.071 8.071 7.772 0.299 RESID 73 (E): N 115.344 115.344 120.212 -4.868 RESID 73 (E): HA 4.031 4.031 4.225 -0.194 RESID 73 (E): CA 55.948 55.948 58.694 -2.747 RESID 73 (E): CB 28.275 28.275 29.715 -1.440 RESID 73 (E): H 7.316 7.316 8.439 -1.123 RESID 74 (C): N 111.421 111.421 117.349 -5.928 RESID 74 (C): HA 4.724 4.724 4.431 0.293 RESID 74 (C): CA 50.923 50.923 59.803 -8.880 RESID 74 (C): CB 39.997 39.997 25.803 14.194 RESID 74 (C): H 7.791 7.791 8.424 -0.633 RESID 75 (A): N 121.347 121.347 123.692 -2.345 RESID 75 (A): HA 4.172 4.172 3.675 0.497 RESID 75 (A): CA 50.210 50.210 54.795 -4.585 RESID 75 (A): CB 17.833 17.833 18.319 -0.485 RESID 75 (A): H 7.867 7.867 8.120 -0.253 RESID 76 (Q): N 119.667 119.667 117.372 2.295 RESID 76 (Q): HA 4.194 4.194 4.121 0.073 RESID 76 (Q): CA 52.706 52.706 57.037 -4.331 RESID 76 (Q): CB 25.658 25.658 28.351 -2.693 RESID 76 (Q): H 8.365 8.365 8.284 0.081 RESID 77 (G): N 108.916 108.916 106.122 2.794 RESID 77 (G): CA 42.555 42.555 45.517 -2.962 RESID 77 (G): H 8.144 8.144 8.022 0.122 RESID 78 (S): N 115.911 115.911 113.791 2.120 RESID 78 (S): HA 4.324 4.324 4.486 -0.162 RESID 78 (S): CA 55.529 55.529 58.669 -3.140 RESID 78 (S): CB 61.064 61.064 63.538 -2.474 RESID 78 (S): H 7.891 7.891 7.812 0.079 N HA C CA CB H RESID 23 (K): -1.811 -0.216 ----- -2.354 -2.859 -0.028 RESID 24 (C): -5.482 -0.021 ----- -6.970 10.296 -0.641 RESID 25 (Q): -6.727 -0.181 ----- -2.236 -0.806 -0.379 RESID 26 (L): -1.280 -0.447 ----- -1.587 -3.696 -0.675 RESID 28 (S): -0.092 -0.716 ----- -2.591 -4.746 -0.581 RESID 29 (D): 0.722 0.367 ----- -3.456 -2.410 -0.223 RESID 30 (V): 1.815 -0.013 ----- -0.309 -3.441 0.138 RESID 31 (G): -0.965 ----- ----- -2.140 ----- 1.097 RESID 32 (K): 1.314 -0.123 ----- -3.537 -2.740 0.049 RESID 33 (G): -2.500 ----- ----- -4.329 ----- -0.281 RESID 34 (K): -8.196 0.123 ----- -3.222 -1.592 -0.497 RESID 35 (A): -0.158 -0.284 ----- -4.148 -2.825 0.206 RESID 36 (S): -6.248 -0.583 ----- -4.809 -4.382 -1.124 RESID 37 (F): -0.160 -0.081 ----- -4.511 -6.172 0.078 RESID 38 (T): 2.656 -0.845 ----- 0.430 -64.707 1.012 RESID 39 (R): 5.000 -0.803 ----- -4.587 -3.192 -0.628 RESID 40 (Y): -4.367 0.289 ----- -3.115 -3.148 -0.218 RESID 41 (Y): 4.464 0.221 ----- -4.655 -1.724 0.699 RESID 42 (Y): -0.649 -1.215 ----- -0.107 -5.406 1.343 RESID 43 (N): 4.879 -0.825 ----- -3.426 -6.643 -0.406 RESID 44 (E): 1.829 -0.436 ----- -0.725 -4.015 -0.238 RESID 45 (E): -0.595 -0.150 ----- -1.592 -2.771 -1.034 RESID 46 (S): -0.414 -0.161 ----- -4.234 -2.015 -0.781 RESID 47 (G): 1.450 ----- ----- -2.708 ----- 0.882 RESID 48 (K): -3.201 -0.255 ----- -3.264 -3.246 -0.770 RESID 49 (C): -0.285 -0.071 ----- -1.845 14.038 0.021 RESID 50 (E): 4.664 0.097 ----- -3.595 -2.971 0.481 RESID 51 (T): -2.678 -0.246 ----- -2.441 -63.419 -0.073 RESID 52 (F): 0.795 -0.257 ----- -1.734 -2.149 0.346 RESID 53 (I): -0.140 -0.315 ----- -5.494 -3.264 -0.429 RESID 54 (Y): -0.872 -0.016 ----- -5.268 -3.804 -0.224 RESID 55 (G): 6.064 ----- ----- -0.363 ----- 0.470 RESID 56 (G): 5.523 ----- ----- -2.312 ----- 0.420 RESID 57 (V): -1.925 0.173 ----- -4.370 -0.357 -0.064 RESID 58 (G): 0.534 ----- ----- -2.626 ----- 0.624 RESID 59 (G): 3.549 ----- ----- -3.610 ----- 1.288 RESID 60 (N): 1.531 0.206 ----- -3.716 -1.472 0.976 RESID 61 (S): -5.296 -0.142 ----- -3.017 -2.208 -0.786 RESID 62 (N): 7.289 0.148 ----- -4.926 -6.361 -0.087 RESID 63 (N): -0.476 -0.057 ----- -1.858 -3.838 -0.791 RESID 64 (F): 0.278 -0.008 -4.112 -3.443 -2.045 0.819 RESID 65 (L): 0.448 -0.733 ----- -1.068 -2.414 0.926 RESID 66 (T): -8.258 0.138 ----- -7.159 -60.098 -0.734 RESID 67 (K): 5.765 0.158 ----- -1.568 -3.093 -0.281 RESID 68 (E): -3.329 -0.232 ----- -2.098 -3.588 -0.081 RESID 69 (D): 0.160 0.142 ----- -1.811 -1.482 -0.303 RESID 70 (C): 0.427 -0.404 ----- -5.025 12.225 -0.863 RESID 71 (C): 3.200 -0.460 ----- -1.944 12.820 0.961 RESID 72 (R): -1.889 -0.611 ----- -0.675 -4.306 0.299 RESID 73 (E): -4.868 -0.194 ----- -2.747 -1.440 -1.123 RESID 74 (C): -5.928 0.293 ----- -8.880 14.194 -0.633 RESID 75 (A): -2.345 0.497 ----- -4.585 -0.485 -0.253 RESID 76 (Q): 2.295 0.073 ----- -4.331 -2.693 0.081 RESID 77 (G): 2.794 ----- ----- -2.962 ----- 0.122 RESID 78 (S): 2.120 -0.162 ----- -3.140 -2.474 0.079 DATA CS_STAT_INFO N RMS: 3.587 ppm Count: 56 Average Difference: 0.139 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 64 Average Difference: 0.171 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 4.112 ppm Count: 1 Average Difference: 4.112 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.595 ppm Count: 56 Average Difference: 3.130 +/- 1.785 ppm DATA CS_STAT_INFO CB RMS: 16.515 ppm Count: 48 Average Difference: 5.129 +/- 15.865 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 56 Average Difference: 0.036 +/- 0.636 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 119.129 5.008 RESID 22 (K): HA 3.940 3.940 4.003 -0.063 RESID 22 (K): CA 55.888 55.888 57.358 -1.470 RESID 22 (K): CB 29.130 29.130 32.116 -2.986 RESID 22 (K): H 8.427 8.427 8.659 -0.232 RESID 23 (K): N 117.027 117.027 118.103 -1.076 RESID 23 (K): HA 3.901 3.901 3.979 -0.078 RESID 23 (K): CA 55.805 55.805 59.013 -3.208 RESID 23 (K): CB 29.212 29.212 32.225 -3.013 RESID 23 (K): H 8.330 8.330 8.494 -0.164 RESID 24 (C): N 113.784 113.784 117.282 -3.498 RESID 24 (C): HA 4.373 4.373 4.489 -0.116 RESID 24 (C): CA 53.140 53.140 58.914 -5.774 RESID 24 (C): CB 37.298 37.298 25.945 11.353 RESID 24 (C): H 7.202 7.202 8.316 -1.114 RESID 25 (Q): N 113.006 113.006 116.711 -3.705 RESID 25 (Q): HA 4.425 4.425 5.004 -0.579 RESID 25 (Q): CA 52.378 52.378 54.480 -2.102 RESID 25 (Q): CB 27.346 27.346 29.650 -2.304 RESID 25 (Q): H 7.530 7.530 8.172 -0.642 RESID 26 (L): N 120.822 120.822 124.629 -3.807 RESID 26 (L): HA 4.418 4.418 4.876 -0.458 RESID 26 (L): CA 50.351 50.351 51.903 -1.552 RESID 26 (L): CB 38.607 38.607 42.723 -4.116 RESID 26 (L): H 7.077 7.077 8.534 -1.457 RESID 28 (S): N 113.519 113.519 115.456 -1.937 RESID 28 (S): HA 3.432 3.432 3.457 -0.025 RESID 28 (S): CA 55.055 55.055 57.930 -2.875 RESID 28 (S): CB 58.928 58.928 63.363 -4.435 RESID 28 (S): H 7.568 7.568 8.019 -0.451 RESID 29 (D): N 120.321 120.321 125.571 -5.250 RESID 29 (D): HA 4.768 4.768 4.841 -0.073 RESID 29 (D): CA 49.670 49.670 53.916 -4.246 RESID 29 (D): CB 40.770 40.770 43.339 -2.569 RESID 29 (D): H 7.094 7.094 7.933 -0.839 RESID 30 (V): N 123.324 123.324 125.714 -2.390 RESID 30 (V): HA 4.396 4.396 4.512 -0.116 RESID 30 (V): CA 61.053 61.053 61.291 -0.238 RESID 30 (V): CB 29.280 29.280 32.925 -3.645 RESID 30 (V): H 8.334 8.334 8.644 -0.310 RESID 31 (G): N 107.906 107.906 110.269 -2.363 RESID 31 (G): CA 42.595 42.595 45.717 -3.122 RESID 31 (G): H 8.630 8.630 7.881 0.749 RESID 32 (K): N 121.083 121.083 120.816 0.267 RESID 32 (K): HA 4.486 4.486 4.521 -0.035 RESID 32 (K): CA 51.744 51.744 54.651 -2.907 RESID 32 (K): CB 31.728 31.728 34.351 -2.623 RESID 32 (K): H 8.681 8.681 8.086 0.595 RESID 33 (G): N 106.479 106.479 108.854 -2.375 RESID 33 (G): CA 40.993 40.993 45.525 -4.532 RESID 33 (G): H 8.197 8.197 8.194 0.003 RESID 34 (K): N 115.872 115.872 119.065 -3.193 RESID 34 (K): HA 4.435 4.435 4.377 0.058 RESID 34 (K): CA 52.244 52.244 56.755 -4.511 RESID 34 (K): CB 29.671 29.671 32.657 -2.986 RESID 34 (K): H 8.133 8.133 8.497 -0.364 RESID 35 (A): N 123.180 123.180 122.776 0.404 RESID 35 (A): HA 3.835 3.835 4.758 -0.923 RESID 35 (A): CA 49.386 49.386 51.015 -1.629 RESID 35 (A): CB 16.399 16.399 21.005 -4.606 RESID 35 (A): H 7.783 7.783 7.411 0.372 RESID 36 (S): N 112.188 112.188 113.742 -1.554 RESID 36 (S): HA 3.957 3.957 4.612 -0.655 RESID 36 (S): CA 53.537 53.537 58.605 -5.068 RESID 36 (S): CB 59.837 59.837 63.434 -3.597 RESID 36 (S): H 7.715 7.715 8.464 -0.749 RESID 37 (F): N 121.398 121.398 122.369 -0.971 RESID 37 (F): HA 4.791 4.791 4.661 0.130 RESID 37 (F): CA 52.740 52.740 58.471 -5.731 RESID 37 (F): CB 36.843 36.843 41.524 -4.681 RESID 37 (F): H 8.173 8.173 8.694 -0.521 RESID 38 (T): N 120.956 120.956 117.305 3.651 RESID 38 (T): HA 4.304 4.304 5.075 -0.771 RESID 38 (T): CA 61.451 61.451 60.940 0.511 RESID 38 (T): CB 4.676 4.676 69.479 -64.803 RESID 38 (T): H 9.024 9.024 7.495 1.529 RESID 39 (R): N 130.390 130.390 124.576 5.814 RESID 39 (R): HA 4.558 4.558 5.240 -0.682 RESID 39 (R): CA 48.684 48.684 53.313 -4.630 RESID 39 (R): CB 31.460 31.460 34.105 -2.645 RESID 39 (R): H 8.537 8.537 9.045 -0.508 RESID 40 (Y): N 115.573 115.573 118.526 -2.953 RESID 40 (Y): HA 5.570 5.570 5.371 0.199 RESID 40 (Y): CA 54.190 54.190 57.187 -2.997 RESID 40 (Y): CB 39.023 39.023 41.777 -2.754 RESID 40 (Y): H 8.835 8.835 9.173 -0.338 RESID 41 (Y): N 121.351 121.351 120.547 0.804 RESID 41 (Y): HA 5.035 5.035 5.406 -0.371 RESID 41 (Y): CA 51.929 51.929 54.557 -2.628 RESID 41 (Y): CB 38.745 38.745 41.611 -2.866 RESID 41 (Y): H 9.739 9.739 9.092 0.647 RESID 42 (Y): N 124.575 124.575 122.790 1.785 RESID 42 (Y): HA 4.213 4.213 4.988 -0.775 RESID 42 (Y): CA 55.942 55.942 56.360 -0.418 RESID 42 (Y): CB 36.688 36.688 41.635 -4.947 RESID 42 (Y): H 10.197 10.197 9.082 1.115 RESID 43 (N): N 126.065 126.065 122.272 3.793 RESID 43 (N): HA 4.400 4.400 5.227 -0.827 RESID 43 (N): CA 47.920 47.920 51.692 -3.772 RESID 43 (N): CB 35.394 35.394 41.071 -5.677 RESID 43 (N): H 7.641 7.641 8.278 -0.637 RESID 44 (E): N 124.387 124.387 123.962 0.425 RESID 44 (E): HA 3.683 3.683 4.040 -0.357 RESID 44 (E): CA 55.858 55.858 58.548 -2.691 RESID 44 (E): CB 26.774 26.774 29.919 -3.145 RESID 44 (E): H 8.585 8.585 8.669 -0.084 RESID 45 (E): N 117.250 117.250 117.485 -0.235 RESID 45 (E): HA 3.924 3.924 4.119 -0.195 RESID 45 (E): CA 56.178 56.178 58.233 -2.055 RESID 45 (E): CB 26.521 26.521 29.631 -3.110 RESID 45 (E): H 7.850 7.850 8.657 -0.807 RESID 46 (S): N 111.371 111.371 110.538 0.833 RESID 46 (S): HA 4.326 4.326 4.670 -0.344 RESID 46 (S): CA 54.627 54.627 57.935 -3.308 RESID 46 (S): CB 62.220 62.220 65.168 -2.948 RESID 46 (S): H 7.144 7.144 7.504 -0.360 RESID 47 (G): N 112.897 112.897 111.922 0.975 RESID 47 (G): CA 43.013 43.013 46.044 -3.031 RESID 47 (G): H 8.324 8.324 8.018 0.306 RESID 48 (K): N 116.209 116.209 117.304 -1.095 RESID 48 (K): HA 4.563 4.563 4.769 -0.206 RESID 48 (K): CA 50.794 50.794 53.481 -2.687 RESID 48 (K): CB 32.796 32.796 36.419 -3.623 RESID 48 (K): H 7.152 7.152 7.343 -0.191 RESID 49 (C): N 119.291 119.291 118.583 0.708 RESID 49 (C): HA 5.230 5.230 5.113 0.117 RESID 49 (C): CA 55.771 55.771 57.025 -1.254 RESID 49 (C): CB 44.705 44.705 29.715 14.989 RESID 49 (C): H 8.517 8.517 8.469 0.048 RESID 50 (E): N 126.203 126.203 123.294 2.909 RESID 50 (E): HA 4.699 4.699 4.716 -0.017 RESID 50 (E): CA 51.712 51.712 54.849 -3.136 RESID 50 (E): CB 30.507 30.507 33.888 -3.381 RESID 50 (E): H 8.965 8.965 8.831 0.134 RESID 51 (T): N 108.918 108.918 112.032 -3.114 RESID 51 (T): HA 5.064 5.064 5.244 -0.180 RESID 51 (T): CA 57.801 57.801 59.994 -2.193 RESID 51 (T): CB 7.717 7.717 70.925 -63.208 RESID 51 (T): H 8.070 8.070 8.259 -0.189 RESID 52 (F): N 119.261 119.261 122.264 -3.003 RESID 52 (F): HA 4.746 4.746 4.899 -0.153 RESID 52 (F): CA 52.941 52.941 56.898 -3.957 RESID 52 (F): CB 38.104 38.104 43.247 -5.143 RESID 52 (F): H 9.144 9.144 8.711 0.433 RESID 53 (I): N 119.982 119.982 121.726 -1.744 RESID 53 (I): HA 4.428 4.428 4.422 0.006 RESID 53 (I): CA 55.916 55.916 60.565 -4.649 RESID 53 (I): CB 33.583 33.583 38.818 -5.235 RESID 53 (I): H 8.067 8.067 6.952 1.115 RESID 54 (Y): N 127.803 127.803 127.491 0.312 RESID 54 (Y): HA 4.940 4.940 4.814 0.126 RESID 54 (Y): CA 51.542 51.542 57.286 -5.744 RESID 54 (Y): CB 39.425 39.425 42.807 -3.382 RESID 54 (Y): H 9.047 9.047 9.365 -0.318 RESID 55 (G): N 113.856 113.856 114.039 -0.183 RESID 55 (G): CA 43.424 43.424 44.620 -1.196 RESID 55 (G): H 8.849 8.849 7.851 0.998 RESID 56 (G): N 111.910 111.910 114.147 -2.237 RESID 56 (G): CA 42.714 42.714 45.553 -2.839 RESID 56 (G): H 8.904 8.904 8.292 0.612 RESID 57 (V): N 119.311 119.311 125.673 -6.362 RESID 57 (V): HA 4.290 4.290 4.153 0.137 RESID 57 (V): CA 58.086 58.086 61.479 -3.393 RESID 57 (V): CB 32.263 32.263 32.070 0.193 RESID 57 (V): H 7.603 7.603 7.584 0.019 RESID 58 (G): N 111.807 111.807 114.242 -2.435 RESID 58 (G): CA 42.686 42.686 44.613 -1.927 RESID 58 (G): H 8.897 8.897 8.427 0.470 RESID 59 (G): N 114.314 114.314 113.332 0.982 RESID 59 (G): CA 40.873 40.873 45.012 -4.139 RESID 59 (G): H 9.338 9.338 9.249 0.089 RESID 60 (N): N 120.029 120.029 121.972 -1.943 RESID 60 (N): HA 4.853 4.853 4.869 -0.016 RESID 60 (N): CA 48.714 48.714 52.217 -3.503 RESID 60 (N): CB 37.573 37.573 41.659 -4.086 RESID 60 (N): H 9.177 9.177 7.803 1.374 RESID 61 (S): N 108.169 108.169 114.225 -6.056 RESID 61 (S): HA 4.144 4.144 4.579 -0.435 RESID 61 (S): CA 56.686 56.686 58.702 -2.016 RESID 61 (S): CB 60.555 60.555 63.761 -3.207 RESID 61 (S): H 7.739 7.739 8.532 -0.793 RESID 62 (N): N 124.858 124.858 117.656 7.202 RESID 62 (N): HA 4.670 4.670 4.989 -0.319 RESID 62 (N): CA 48.046 48.046 52.889 -4.843 RESID 62 (N): CB 32.231 32.231 39.391 -7.160 RESID 62 (N): H 8.174 8.174 8.324 -0.150 RESID 63 (N): N 117.575 117.575 118.955 -1.380 RESID 63 (N): HA 4.656 4.656 4.617 0.039 RESID 63 (N): CA 50.500 50.500 52.565 -2.065 RESID 63 (N): CB 36.120 36.120 36.355 -0.235 RESID 63 (N): H 6.198 6.198 7.972 -1.774 RESID 64 (F): N 123.416 123.416 117.784 5.632 RESID 64 (F): HA 4.930 4.930 4.896 0.034 RESID 64 (F): C 171.129 171.129 176.107 -4.978 RESID 64 (F): CA 53.136 53.136 56.893 -3.757 RESID 64 (F): CB 40.065 40.065 42.876 -2.811 RESID 64 (F): H 9.770 9.770 8.088 1.682 RESID 65 (L): N 121.524 121.524 123.485 -1.961 RESID 65 (L): HA 4.135 4.135 4.367 -0.232 RESID 65 (L): CA 54.741 54.741 58.243 -3.502 RESID 65 (L): CB 39.887 39.887 41.965 -2.078 RESID 65 (L): H 9.741 9.741 9.081 0.660 RESID 66 (T): N 102.391 102.391 103.992 -1.601 RESID 66 (T): HA 4.498 4.498 4.202 0.296 RESID 66 (T): CA 55.536 55.536 61.999 -6.463 RESID 66 (T): CB 9.357 9.357 69.249 -59.892 RESID 66 (T): H 7.102 7.102 7.532 -0.430 RESID 67 (K): N 124.404 124.404 121.837 2.567 RESID 67 (K): HA 4.355 4.355 3.877 0.478 RESID 67 (K): CA 55.819 55.819 58.873 -3.054 RESID 67 (K): CB 29.013 29.013 31.417 -2.404 RESID 67 (K): H 8.097 8.097 8.426 -0.329 RESID 68 (E): N 117.327 117.327 115.048 2.279 RESID 68 (E): HA 3.618 3.618 4.185 -0.567 RESID 68 (E): CA 57.554 57.554 57.026 0.528 RESID 68 (E): CB 25.710 25.710 30.853 -5.143 RESID 68 (E): H 8.549 8.549 8.437 0.112 RESID 69 (D): N 119.744 119.744 121.982 -2.238 RESID 69 (D): HA 4.144 4.144 4.363 -0.219 RESID 69 (D): CA 54.546 54.546 57.263 -2.717 RESID 69 (D): CB 38.443 38.443 40.579 -2.136 RESID 69 (D): H 7.724 7.724 8.470 -0.746 RESID 70 (C): N 118.793 118.793 117.770 1.023 RESID 70 (C): HA 3.826 3.826 4.302 -0.476 RESID 70 (C): CA 55.949 55.949 60.727 -4.778 RESID 70 (C): CB 39.155 39.155 27.252 11.903 RESID 70 (C): H 6.678 6.678 7.765 -1.087 RESID 71 (C): N 120.522 120.522 116.968 3.554 RESID 71 (C): HA 3.808 3.808 4.453 -0.645 RESID 71 (C): CA 55.951 55.951 58.077 -2.126 RESID 71 (C): CB 39.102 39.102 25.695 13.407 RESID 71 (C): H 8.875 8.875 8.073 0.802 RESID 72 (R): N 120.053 120.053 121.080 -1.027 RESID 72 (R): HA 3.728 3.728 4.452 -0.724 RESID 72 (R): CA 56.512 56.512 56.911 -0.399 RESID 72 (R): CB 27.263 27.263 32.227 -4.965 RESID 72 (R): H 8.071 8.071 8.211 -0.140 RESID 73 (E): N 115.344 115.344 119.443 -4.099 RESID 73 (E): HA 4.031 4.031 4.269 -0.238 RESID 73 (E): CA 55.948 55.948 58.733 -2.785 RESID 73 (E): CB 28.275 28.275 30.166 -1.891 RESID 73 (E): H 7.316 7.316 8.469 -1.153 RESID 74 (C): N 111.421 111.421 116.314 -4.893 RESID 74 (C): HA 4.724 4.724 4.465 0.259 RESID 74 (C): CA 50.923 50.923 59.406 -8.483 RESID 74 (C): CB 39.997 39.997 26.620 13.377 RESID 74 (C): H 7.791 7.791 8.328 -0.537 RESID 75 (A): N 121.347 121.347 123.471 -2.124 RESID 75 (A): HA 4.172 4.172 3.908 0.264 RESID 75 (A): CA 50.210 50.210 54.655 -4.445 RESID 75 (A): CB 17.833 17.833 18.352 -0.519 RESID 75 (A): H 7.867 7.867 8.340 -0.473 RESID 76 (Q): N 119.667 119.667 117.804 1.863 RESID 76 (Q): HA 4.194 4.194 4.094 0.100 RESID 76 (Q): CA 52.706 52.706 56.707 -4.001 RESID 76 (Q): CB 25.658 25.658 28.310 -2.652 RESID 76 (Q): H 8.365 8.365 8.076 0.289 RESID 77 (G): N 108.916 108.916 108.482 0.434 RESID 77 (G): CA 42.555 42.555 45.894 -3.338 RESID 77 (G): H 8.144 8.144 8.246 -0.102 RESID 78 (S): N 115.911 115.911 115.049 0.862 RESID 78 (S): HA 4.324 4.324 4.619 -0.295 RESID 78 (S): CA 55.529 55.529 57.495 -1.966 RESID 78 (S): CB 61.064 61.064 64.149 -3.085 RESID 78 (S): H 7.891 7.891 7.903 -0.012 N HA C CA CB H RESID 23 (K): -1.076 -0.078 ----- -3.208 -3.013 -0.164 RESID 24 (C): -3.498 -0.116 ----- -5.774 11.353 -1.114 RESID 25 (Q): -3.705 -0.579 ----- -2.102 -2.304 -0.642 RESID 26 (L): -3.807 -0.458 ----- -1.552 -4.116 -1.457 RESID 28 (S): -1.937 -0.025 ----- -2.875 -4.435 -0.451 RESID 29 (D): -5.250 -0.073 ----- -4.246 -2.569 -0.839 RESID 30 (V): -2.390 -0.116 ----- -0.238 -3.645 -0.310 RESID 31 (G): -2.363 ----- ----- -3.122 ----- 0.749 RESID 32 (K): 0.267 -0.035 ----- -2.907 -2.623 0.595 RESID 33 (G): -2.375 ----- ----- -4.532 ----- 0.003 RESID 34 (K): -3.193 0.058 ----- -4.511 -2.986 -0.364 RESID 35 (A): 0.404 -0.923 ----- -1.629 -4.606 0.372 RESID 36 (S): -1.554 -0.655 ----- -5.068 -3.597 -0.749 RESID 37 (F): -0.971 0.130 ----- -5.731 -4.681 -0.521 RESID 38 (T): 3.651 -0.771 ----- 0.511 -64.803 1.529 RESID 39 (R): 5.814 -0.682 ----- -4.630 -2.645 -0.508 RESID 40 (Y): -2.953 0.199 ----- -2.997 -2.754 -0.338 RESID 41 (Y): 0.804 -0.371 ----- -2.628 -2.866 0.647 RESID 42 (Y): 1.785 -0.775 ----- -0.418 -4.947 1.115 RESID 43 (N): 3.793 -0.827 ----- -3.772 -5.677 -0.637 RESID 44 (E): 0.425 -0.357 ----- -2.691 -3.145 -0.084 RESID 45 (E): -0.235 -0.195 ----- -2.055 -3.110 -0.807 RESID 46 (S): 0.833 -0.344 ----- -3.308 -2.948 -0.360 RESID 47 (G): 0.975 ----- ----- -3.031 ----- 0.306 RESID 48 (K): -1.095 -0.206 ----- -2.687 -3.623 -0.191 RESID 49 (C): 0.708 0.117 ----- -1.254 14.989 0.048 RESID 50 (E): 2.909 -0.017 ----- -3.136 -3.381 0.134 RESID 51 (T): -3.114 -0.180 ----- -2.193 -63.208 -0.189 RESID 52 (F): -3.003 -0.153 ----- -3.957 -5.143 0.433 RESID 53 (I): -1.744 0.006 ----- -4.649 -5.235 1.115 RESID 54 (Y): 0.312 0.126 ----- -5.744 -3.382 -0.318 RESID 55 (G): -0.183 ----- ----- -1.196 ----- 0.998 RESID 56 (G): -2.237 ----- ----- -2.839 ----- 0.612 RESID 57 (V): -6.362 0.137 ----- -3.393 0.193 0.019 RESID 58 (G): -2.435 ----- ----- -1.927 ----- 0.470 RESID 59 (G): 0.982 ----- ----- -4.139 ----- 0.089 RESID 60 (N): -1.943 -0.016 ----- -3.503 -4.086 1.374 RESID 61 (S): -6.056 -0.435 ----- -2.016 -3.207 -0.793 RESID 62 (N): 7.202 -0.319 ----- -4.843 -7.160 -0.150 RESID 63 (N): -1.380 0.039 ----- -2.065 -0.235 -1.774 RESID 64 (F): 5.632 0.034 -4.978 -3.757 -2.811 1.682 RESID 65 (L): -1.961 -0.232 ----- -3.502 -2.078 0.660 RESID 66 (T): -1.601 0.296 ----- -6.463 -59.892 -0.430 RESID 67 (K): 2.567 0.478 ----- -3.054 -2.404 -0.329 RESID 68 (E): 2.279 -0.567 ----- 0.528 -5.143 0.112 RESID 69 (D): -2.238 -0.219 ----- -2.717 -2.136 -0.746 RESID 70 (C): 1.023 -0.476 ----- -4.778 11.903 -1.087 RESID 71 (C): 3.554 -0.645 ----- -2.126 13.407 0.802 RESID 72 (R): -1.027 -0.724 ----- -0.399 -4.965 -0.140 RESID 73 (E): -4.099 -0.238 ----- -2.785 -1.891 -1.153 RESID 74 (C): -4.893 0.259 ----- -8.483 13.377 -0.537 RESID 75 (A): -2.124 0.264 ----- -4.445 -0.519 -0.473 RESID 76 (Q): 1.863 0.100 ----- -4.001 -2.652 0.289 RESID 77 (G): 0.434 ----- ----- -3.338 ----- -0.102 RESID 78 (S): 0.862 -0.295 ----- -1.966 -3.085 -0.012 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 56 Average Difference: 0.513 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 64 Average Difference: 0.171 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 4.978 ppm Count: 1 Average Difference: 4.978 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.550 ppm Count: 56 Average Difference: 3.122 +/- 1.705 ppm DATA CS_STAT_INFO CB RMS: 16.556 ppm Count: 48 Average Difference: 5.322 +/- 15.843 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 56 Average Difference: 0.069 +/- 0.727 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 122.111 2.026 RESID 22 (K): HA 3.940 3.940 4.262 -0.322 RESID 22 (K): CA 55.888 55.888 58.338 -2.450 RESID 22 (K): CB 29.130 29.130 32.269 -3.139 RESID 22 (K): H 8.427 8.427 8.684 -0.257 RESID 23 (K): N 117.027 117.027 117.688 -0.661 RESID 23 (K): HA 3.901 3.901 4.135 -0.234 RESID 23 (K): CA 55.805 55.805 58.280 -2.475 RESID 23 (K): CB 29.212 29.212 32.269 -3.057 RESID 23 (K): H 8.330 8.330 8.352 -0.022 RESID 24 (C): N 113.784 113.784 118.591 -4.807 RESID 24 (C): HA 4.373 4.373 4.837 -0.464 RESID 24 (C): CA 53.140 53.140 57.633 -4.493 RESID 24 (C): CB 37.298 37.298 27.621 9.677 RESID 24 (C): H 7.202 7.202 8.000 -0.798 RESID 25 (Q): N 113.006 113.006 118.566 -5.560 RESID 25 (Q): HA 4.425 4.425 4.685 -0.260 RESID 25 (Q): CA 52.378 52.378 54.425 -2.047 RESID 25 (Q): CB 27.346 27.346 28.846 -1.500 RESID 25 (Q): H 7.530 7.530 8.011 -0.481 RESID 26 (L): N 120.822 120.822 122.421 -1.599 RESID 26 (L): HA 4.418 4.418 4.809 -0.391 RESID 26 (L): CA 50.351 50.351 51.013 -0.662 RESID 26 (L): CB 38.607 38.607 41.998 -3.391 RESID 26 (L): H 7.077 7.077 8.216 -1.139 RESID 28 (S): N 113.519 113.519 115.002 -1.483 RESID 28 (S): HA 3.432 3.432 3.464 -0.032 RESID 28 (S): CA 55.055 55.055 58.471 -3.416 RESID 28 (S): CB 58.928 58.928 63.117 -4.189 RESID 28 (S): H 7.568 7.568 8.160 -0.592 RESID 29 (D): N 120.321 120.321 125.934 -5.613 RESID 29 (D): HA 4.768 4.768 4.843 -0.075 RESID 29 (D): CA 49.670 49.670 53.779 -4.109 RESID 29 (D): CB 40.770 40.770 43.181 -2.411 RESID 29 (D): H 7.094 7.094 8.187 -1.093 RESID 30 (V): N 123.324 123.324 125.048 -1.724 RESID 30 (V): HA 4.396 4.396 4.483 -0.087 RESID 30 (V): CA 61.053 61.053 61.941 -0.888 RESID 30 (V): CB 29.280 29.280 33.390 -4.110 RESID 30 (V): H 8.334 8.334 8.624 -0.290 RESID 31 (G): N 107.906 107.906 109.226 -1.320 RESID 31 (G): CA 42.595 42.595 45.790 -3.195 RESID 31 (G): H 8.630 8.630 8.372 0.258 RESID 32 (K): N 121.083 121.083 121.273 -0.190 RESID 32 (K): HA 4.486 4.486 4.477 0.009 RESID 32 (K): CA 51.744 51.744 55.310 -3.566 RESID 32 (K): CB 31.728 31.728 33.818 -2.090 RESID 32 (K): H 8.681 8.681 8.392 0.289 RESID 33 (G): N 106.479 106.479 110.324 -3.845 RESID 33 (G): CA 40.993 40.993 45.667 -4.675 RESID 33 (G): H 8.197 8.197 8.065 0.132 RESID 34 (K): N 115.872 115.872 118.704 -2.832 RESID 34 (K): HA 4.435 4.435 4.367 0.068 RESID 34 (K): CA 52.244 52.244 56.221 -3.977 RESID 34 (K): CB 29.671 29.671 32.141 -2.470 RESID 34 (K): H 8.133 8.133 8.348 -0.215 RESID 35 (A): N 123.180 123.180 122.200 0.980 RESID 35 (A): HA 3.835 3.835 4.543 -0.708 RESID 35 (A): CA 49.386 49.386 50.953 -1.567 RESID 35 (A): CB 16.399 16.399 18.387 -1.988 RESID 35 (A): H 7.783 7.783 7.767 0.016 RESID 36 (S): N 112.188 112.188 115.524 -3.336 RESID 36 (S): HA 3.957 3.957 4.298 -0.341 RESID 36 (S): CA 53.537 53.537 59.045 -5.508 RESID 36 (S): CB 59.837 59.837 62.312 -2.475 RESID 36 (S): H 7.715 7.715 7.938 -0.223 RESID 37 (F): N 121.398 121.398 126.793 -5.395 RESID 37 (F): HA 4.791 4.791 4.796 -0.005 RESID 37 (F): CA 52.740 52.740 57.536 -4.796 RESID 37 (F): CB 36.843 36.843 43.594 -6.751 RESID 37 (F): H 8.173 8.173 8.948 -0.775 RESID 38 (T): N 120.956 120.956 117.222 3.734 RESID 38 (T): HA 4.304 4.304 5.285 -0.981 RESID 38 (T): CA 61.451 61.451 60.408 1.043 RESID 38 (T): CB 4.676 4.676 69.503 -64.827 RESID 38 (T): H 9.024 9.024 8.009 1.015 RESID 39 (R): N 130.390 130.390 124.792 5.598 RESID 39 (R): HA 4.558 4.558 4.942 -0.384 RESID 39 (R): CA 48.684 48.684 52.830 -4.146 RESID 39 (R): CB 31.460 31.460 34.552 -3.092 RESID 39 (R): H 8.537 8.537 8.985 -0.448 RESID 40 (Y): N 115.573 115.573 119.143 -3.570 RESID 40 (Y): HA 5.570 5.570 5.444 0.126 RESID 40 (Y): CA 54.190 54.190 56.917 -2.727 RESID 40 (Y): CB 39.023 39.023 39.446 -0.423 RESID 40 (Y): H 8.835 8.835 8.993 -0.158 RESID 41 (Y): N 121.351 121.351 121.827 -0.476 RESID 41 (Y): HA 5.035 5.035 5.110 -0.075 RESID 41 (Y): CA 51.929 51.929 54.794 -2.865 RESID 41 (Y): CB 38.745 38.745 41.521 -2.776 RESID 41 (Y): H 9.739 9.739 9.325 0.414 RESID 42 (Y): N 124.575 124.575 117.913 6.662 RESID 42 (Y): HA 4.213 4.213 5.075 -0.862 RESID 42 (Y): CA 55.942 55.942 54.970 0.972 RESID 42 (Y): CB 36.688 36.688 40.469 -3.781 RESID 42 (Y): H 10.197 10.197 8.011 2.186 RESID 43 (N): N 126.065 126.065 118.652 7.413 RESID 43 (N): HA 4.400 4.400 5.251 -0.851 RESID 43 (N): CA 47.920 47.920 51.725 -3.805 RESID 43 (N): CB 35.394 35.394 39.994 -4.600 RESID 43 (N): H 7.641 7.641 8.820 -1.179 RESID 44 (E): N 124.387 124.387 125.068 -0.681 RESID 44 (E): HA 3.683 3.683 4.009 -0.326 RESID 44 (E): CA 55.858 55.858 58.933 -3.075 RESID 44 (E): CB 26.774 26.774 29.563 -2.789 RESID 44 (E): H 8.585 8.585 8.709 -0.124 RESID 45 (E): N 117.250 117.250 118.372 -1.122 RESID 45 (E): HA 3.924 3.924 4.128 -0.204 RESID 45 (E): CA 56.178 56.178 58.401 -2.223 RESID 45 (E): CB 26.521 26.521 29.718 -3.197 RESID 45 (E): H 7.850 7.850 8.659 -0.809 RESID 46 (S): N 111.371 111.371 110.629 0.742 RESID 46 (S): HA 4.326 4.326 4.697 -0.371 RESID 46 (S): CA 54.627 54.627 57.870 -3.243 RESID 46 (S): CB 62.220 62.220 65.534 -3.314 RESID 46 (S): H 7.144 7.144 7.800 -0.656 RESID 47 (G): N 112.897 112.897 111.711 1.186 RESID 47 (G): CA 43.013 43.013 46.213 -3.200 RESID 47 (G): H 8.324 8.324 8.142 0.182 RESID 48 (K): N 116.209 116.209 117.979 -1.770 RESID 48 (K): HA 4.563 4.563 4.885 -0.322 RESID 48 (K): CA 50.794 50.794 53.644 -2.850 RESID 48 (K): CB 32.796 32.796 36.221 -3.425 RESID 48 (K): H 7.152 7.152 7.747 -0.595 RESID 49 (C): N 119.291 119.291 119.240 0.051 RESID 49 (C): HA 5.230 5.230 5.290 -0.060 RESID 49 (C): CA 55.771 55.771 57.259 -1.488 RESID 49 (C): CB 44.705 44.705 30.027 14.678 RESID 49 (C): H 8.517 8.517 8.633 -0.116 RESID 50 (E): N 126.203 126.203 125.624 0.579 RESID 50 (E): HA 4.699 4.699 4.712 -0.013 RESID 50 (E): CA 51.712 51.712 55.053 -3.341 RESID 50 (E): CB 30.507 30.507 32.818 -2.311 RESID 50 (E): H 8.965 8.965 9.053 -0.088 RESID 51 (T): N 108.918 108.918 112.160 -3.242 RESID 51 (T): HA 5.064 5.064 5.585 -0.521 RESID 51 (T): CA 57.801 57.801 61.299 -3.498 RESID 51 (T): CB 7.717 7.717 70.453 -62.736 RESID 51 (T): H 8.070 8.070 8.473 -0.403 RESID 52 (F): N 119.261 119.261 120.775 -1.514 RESID 52 (F): HA 4.746 4.746 4.969 -0.223 RESID 52 (F): CA 52.941 52.941 57.029 -4.088 RESID 52 (F): CB 38.104 38.104 43.671 -5.567 RESID 52 (F): H 9.144 9.144 9.010 0.134 RESID 53 (I): N 119.982 119.982 122.758 -2.776 RESID 53 (I): HA 4.428 4.428 4.363 0.065 RESID 53 (I): CA 55.916 55.916 60.388 -4.472 RESID 53 (I): CB 33.583 33.583 37.143 -3.560 RESID 53 (I): H 8.067 8.067 6.612 1.455 RESID 54 (Y): N 127.803 127.803 129.104 -1.301 RESID 54 (Y): HA 4.940 4.940 4.838 0.102 RESID 54 (Y): CA 51.542 51.542 56.344 -4.802 RESID 54 (Y): CB 39.425 39.425 42.795 -3.370 RESID 54 (Y): H 9.047 9.047 8.994 0.053 RESID 55 (G): N 113.856 113.856 109.969 3.887 RESID 55 (G): CA 43.424 43.424 44.856 -1.432 RESID 55 (G): H 8.849 8.849 6.944 1.905 RESID 56 (G): N 111.910 111.910 107.977 3.933 RESID 56 (G): CA 42.714 42.714 44.645 -1.931 RESID 56 (G): H 8.904 8.904 7.151 1.753 RESID 57 (V): N 119.311 119.311 119.118 0.193 RESID 57 (V): HA 4.290 4.290 4.258 0.032 RESID 57 (V): CA 58.086 58.086 61.407 -3.321 RESID 57 (V): CB 32.263 32.263 32.295 -0.032 RESID 57 (V): H 7.603 7.603 8.168 -0.565 RESID 58 (G): N 111.807 111.807 109.969 1.838 RESID 58 (G): CA 42.686 42.686 45.621 -2.935 RESID 58 (G): H 8.897 8.897 8.623 0.274 RESID 59 (G): N 114.314 114.314 112.085 2.229 RESID 59 (G): CA 40.873 40.873 44.147 -3.274 RESID 59 (G): H 9.338 9.338 7.736 1.602 RESID 60 (N): N 120.029 120.029 119.221 0.808 RESID 60 (N): HA 4.853 4.853 4.639 0.214 RESID 60 (N): CA 48.714 48.714 53.478 -4.764 RESID 60 (N): CB 37.573 37.573 38.959 -1.386 RESID 60 (N): H 9.177 9.177 9.027 0.150 RESID 61 (S): N 108.169 108.169 113.547 -5.378 RESID 61 (S): HA 4.144 4.144 4.078 0.066 RESID 61 (S): CA 56.686 56.686 58.832 -2.146 RESID 61 (S): CB 60.555 60.555 62.391 -1.836 RESID 61 (S): H 7.739 7.739 8.405 -0.666 RESID 62 (N): N 124.858 124.858 124.464 0.394 RESID 62 (N): HA 4.670 4.670 4.583 0.087 RESID 62 (N): CA 48.046 48.046 50.884 -2.838 RESID 62 (N): CB 32.231 32.231 37.682 -5.451 RESID 62 (N): H 8.174 8.174 8.726 -0.552 RESID 63 (N): N 117.575 117.575 118.205 -0.630 RESID 63 (N): HA 4.656 4.656 4.912 -0.256 RESID 63 (N): CA 50.500 50.500 53.795 -3.296 RESID 63 (N): CB 36.120 36.120 39.183 -3.063 RESID 63 (N): H 6.198 6.198 7.676 -1.478 RESID 64 (F): N 123.416 123.416 116.499 6.917 RESID 64 (F): HA 4.930 4.930 4.824 0.106 RESID 64 (F): C 171.129 171.129 175.510 -4.381 RESID 64 (F): CA 53.136 53.136 58.001 -4.865 RESID 64 (F): CB 40.065 40.065 43.609 -3.544 RESID 64 (F): H 9.770 9.770 8.966 0.804 RESID 65 (L): N 121.524 121.524 120.512 1.012 RESID 65 (L): HA 4.135 4.135 4.644 -0.509 RESID 65 (L): CA 54.741 54.741 56.169 -1.429 RESID 65 (L): CB 39.887 39.887 42.050 -2.163 RESID 65 (L): H 9.741 9.741 8.862 0.879 RESID 66 (T): N 102.391 102.391 110.889 -8.498 RESID 66 (T): HA 4.498 4.498 4.305 0.193 RESID 66 (T): CA 55.536 55.536 63.342 -7.806 RESID 66 (T): CB 9.357 9.357 69.571 -60.214 RESID 66 (T): H 7.102 7.102 7.764 -0.662 RESID 67 (K): N 124.404 124.404 118.479 5.925 RESID 67 (K): HA 4.355 4.355 4.121 0.234 RESID 67 (K): CA 55.819 55.819 57.850 -2.031 RESID 67 (K): CB 29.013 29.013 32.047 -3.034 RESID 67 (K): H 8.097 8.097 8.335 -0.238 RESID 68 (E): N 117.327 117.327 121.010 -3.683 RESID 68 (E): HA 3.618 3.618 3.912 -0.294 RESID 68 (E): CA 57.554 57.554 59.359 -1.805 RESID 68 (E): CB 25.710 25.710 29.389 -3.679 RESID 68 (E): H 8.549 8.549 8.580 -0.031 RESID 69 (D): N 119.744 119.744 119.460 0.284 RESID 69 (D): HA 4.144 4.144 4.108 0.036 RESID 69 (D): CA 54.546 54.546 56.458 -1.912 RESID 69 (D): CB 38.443 38.443 39.710 -1.267 RESID 69 (D): H 7.724 7.724 8.390 -0.666 RESID 70 (C): N 118.793 118.793 118.884 -0.091 RESID 70 (C): HA 3.826 3.826 4.343 -0.517 RESID 70 (C): CA 55.949 55.949 60.718 -4.769 RESID 70 (C): CB 39.155 39.155 26.911 12.244 RESID 70 (C): H 6.678 6.678 7.441 -0.763 RESID 71 (C): N 120.522 120.522 116.913 3.609 RESID 71 (C): HA 3.808 3.808 4.408 -0.600 RESID 71 (C): CA 55.951 55.951 57.830 -1.879 RESID 71 (C): CB 39.102 39.102 26.178 12.924 RESID 71 (C): H 8.875 8.875 8.081 0.794 RESID 72 (R): N 120.053 120.053 121.547 -1.494 RESID 72 (R): HA 3.728 3.728 4.458 -0.730 RESID 72 (R): CA 56.512 56.512 56.840 -0.328 RESID 72 (R): CB 27.263 27.263 32.290 -5.027 RESID 72 (R): H 8.071 8.071 7.797 0.274 RESID 73 (E): N 115.344 115.344 120.674 -5.330 RESID 73 (E): HA 4.031 4.031 4.125 -0.094 RESID 73 (E): CA 55.948 55.948 59.004 -3.056 RESID 73 (E): CB 28.275 28.275 29.641 -1.366 RESID 73 (E): H 7.316 7.316 8.319 -1.003 RESID 74 (C): N 111.421 111.421 117.461 -6.040 RESID 74 (C): HA 4.724 4.724 4.458 0.266 RESID 74 (C): CA 50.923 50.923 59.218 -8.296 RESID 74 (C): CB 39.997 39.997 25.871 14.126 RESID 74 (C): H 7.791 7.791 8.191 -0.400 RESID 75 (A): N 121.347 121.347 124.035 -2.688 RESID 75 (A): HA 4.172 4.172 3.840 0.332 RESID 75 (A): CA 50.210 50.210 54.894 -4.684 RESID 75 (A): CB 17.833 17.833 18.419 -0.586 RESID 75 (A): H 7.867 7.867 8.113 -0.246 RESID 76 (Q): N 119.667 119.667 117.800 1.867 RESID 76 (Q): HA 4.194 4.194 4.088 0.106 RESID 76 (Q): CA 52.706 52.706 57.228 -4.522 RESID 76 (Q): CB 25.658 25.658 28.000 -2.342 RESID 76 (Q): H 8.365 8.365 8.308 0.057 RESID 77 (G): N 108.916 108.916 105.568 3.348 RESID 77 (G): CA 42.555 42.555 45.423 -2.869 RESID 77 (G): H 8.144 8.144 7.817 0.327 RESID 78 (S): N 115.911 115.911 113.655 2.256 RESID 78 (S): HA 4.324 4.324 4.485 -0.161 RESID 78 (S): CA 55.529 55.529 58.559 -3.030 RESID 78 (S): CB 61.064 61.064 63.897 -2.833 RESID 78 (S): H 7.891 7.891 7.917 -0.026 N HA C CA CB H RESID 23 (K): -0.661 -0.234 ----- -2.475 -3.057 -0.022 RESID 24 (C): -4.807 -0.464 ----- -4.493 9.677 -0.798 RESID 25 (Q): -5.560 -0.260 ----- -2.047 -1.500 -0.481 RESID 26 (L): -1.599 -0.391 ----- -0.662 -3.391 -1.139 RESID 28 (S): -1.483 -0.032 ----- -3.416 -4.189 -0.592 RESID 29 (D): -5.613 -0.075 ----- -4.109 -2.411 -1.093 RESID 30 (V): -1.724 -0.087 ----- -0.888 -4.110 -0.290 RESID 31 (G): -1.320 ----- ----- -3.195 ----- 0.258 RESID 32 (K): -0.190 0.009 ----- -3.566 -2.090 0.289 RESID 33 (G): -3.845 ----- ----- -4.675 ----- 0.132 RESID 34 (K): -2.832 0.068 ----- -3.977 -2.470 -0.215 RESID 35 (A): 0.980 -0.708 ----- -1.567 -1.988 0.016 RESID 36 (S): -3.336 -0.341 ----- -5.508 -2.475 -0.223 RESID 37 (F): -5.395 -0.005 ----- -4.796 -6.751 -0.775 RESID 38 (T): 3.734 -0.981 ----- 1.043 -64.827 1.015 RESID 39 (R): 5.598 -0.384 ----- -4.146 -3.092 -0.448 RESID 40 (Y): -3.570 0.126 ----- -2.727 -0.423 -0.158 RESID 41 (Y): -0.476 -0.075 ----- -2.865 -2.776 0.414 RESID 42 (Y): 6.662 -0.862 ----- 0.972 -3.781 2.186 RESID 43 (N): 7.413 -0.851 ----- -3.805 -4.600 -1.179 RESID 44 (E): -0.681 -0.326 ----- -3.075 -2.789 -0.124 RESID 45 (E): -1.122 -0.204 ----- -2.223 -3.197 -0.809 RESID 46 (S): 0.742 -0.371 ----- -3.243 -3.314 -0.656 RESID 47 (G): 1.186 ----- ----- -3.200 ----- 0.182 RESID 48 (K): -1.770 -0.322 ----- -2.850 -3.425 -0.595 RESID 49 (C): 0.051 -0.060 ----- -1.488 14.678 -0.116 RESID 50 (E): 0.579 -0.013 ----- -3.341 -2.311 -0.088 RESID 51 (T): -3.242 -0.521 ----- -3.498 -62.736 -0.403 RESID 52 (F): -1.514 -0.223 ----- -4.088 -5.567 0.134 RESID 53 (I): -2.776 0.065 ----- -4.472 -3.560 1.455 RESID 54 (Y): -1.301 0.102 ----- -4.802 -3.370 0.053 RESID 55 (G): 3.887 ----- ----- -1.432 ----- 1.905 RESID 56 (G): 3.933 ----- ----- -1.931 ----- 1.753 RESID 57 (V): 0.193 0.032 ----- -3.321 -0.032 -0.565 RESID 58 (G): 1.838 ----- ----- -2.935 ----- 0.274 RESID 59 (G): 2.229 ----- ----- -3.274 ----- 1.602 RESID 60 (N): 0.808 0.214 ----- -4.764 -1.386 0.150 RESID 61 (S): -5.378 0.066 ----- -2.146 -1.836 -0.666 RESID 62 (N): 0.394 0.087 ----- -2.838 -5.451 -0.552 RESID 63 (N): -0.630 -0.256 ----- -3.296 -3.063 -1.478 RESID 64 (F): 6.917 0.106 -4.381 -4.865 -3.544 0.804 RESID 65 (L): 1.012 -0.509 ----- -1.429 -2.163 0.879 RESID 66 (T): -8.498 0.193 ----- -7.806 -60.214 -0.662 RESID 67 (K): 5.925 0.234 ----- -2.031 -3.034 -0.238 RESID 68 (E): -3.683 -0.294 ----- -1.805 -3.679 -0.031 RESID 69 (D): 0.284 0.036 ----- -1.912 -1.267 -0.666 RESID 70 (C): -0.091 -0.517 ----- -4.769 12.244 -0.763 RESID 71 (C): 3.609 -0.600 ----- -1.879 12.924 0.794 RESID 72 (R): -1.494 -0.730 ----- -0.328 -5.027 0.274 RESID 73 (E): -5.330 -0.094 ----- -3.056 -1.366 -1.003 RESID 74 (C): -6.040 0.266 ----- -8.296 14.126 -0.400 RESID 75 (A): -2.688 0.332 ----- -4.684 -0.586 -0.246 RESID 76 (Q): 1.867 0.106 ----- -4.522 -2.342 0.057 RESID 77 (G): 3.348 ----- ----- -2.869 ----- 0.327 RESID 78 (S): 2.256 -0.161 ----- -3.030 -2.833 -0.026 DATA CS_STAT_INFO N RMS: 3.527 ppm Count: 56 Average Difference: 0.378 +/- 3.538 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 64 Average Difference: 0.167 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 4.381 ppm Count: 1 Average Difference: 4.381 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.548 ppm Count: 56 Average Difference: 3.122 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 16.463 ppm Count: 48 Average Difference: 5.032 +/- 15.841 ppm DATA CS_STAT_INFO HN RMS: 0.776 ppm Count: 56 Average Difference: 0.050 +/- 0.781 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 121.925 2.212 RESID 22 (K): HA 3.940 3.940 4.110 -0.170 RESID 22 (K): CA 55.888 55.888 58.423 -2.535 RESID 22 (K): CB 29.130 29.130 32.168 -3.038 RESID 22 (K): H 8.427 8.427 8.634 -0.207 RESID 23 (K): N 117.027 117.027 118.124 -1.097 RESID 23 (K): HA 3.901 3.901 4.209 -0.308 RESID 23 (K): CA 55.805 55.805 58.398 -2.592 RESID 23 (K): CB 29.212 29.212 32.144 -2.932 RESID 23 (K): H 8.330 8.330 8.318 0.012 RESID 24 (C): N 113.784 113.784 117.338 -3.554 RESID 24 (C): HA 4.373 4.373 4.595 -0.222 RESID 24 (C): CA 53.140 53.140 57.498 -4.358 RESID 24 (C): CB 37.298 37.298 26.395 10.903 RESID 24 (C): H 7.202 7.202 7.737 -0.535 RESID 25 (Q): N 113.006 113.006 118.963 -5.957 RESID 25 (Q): HA 4.425 4.425 4.704 -0.279 RESID 25 (Q): CA 52.378 52.378 54.473 -2.095 RESID 25 (Q): CB 27.346 27.346 28.570 -1.224 RESID 25 (Q): H 7.530 7.530 7.658 -0.128 RESID 26 (L): N 120.822 120.822 123.227 -2.405 RESID 26 (L): HA 4.418 4.418 4.876 -0.458 RESID 26 (L): CA 50.351 50.351 51.145 -0.794 RESID 26 (L): CB 38.607 38.607 42.154 -3.546 RESID 26 (L): H 7.077 7.077 8.085 -1.008 RESID 28 (S): N 113.519 113.519 118.085 -4.566 RESID 28 (S): HA 3.432 3.432 3.643 -0.211 RESID 28 (S): CA 55.055 55.055 58.723 -3.668 RESID 28 (S): CB 58.928 58.928 62.137 -3.209 RESID 28 (S): H 7.568 7.568 8.146 -0.578 RESID 29 (D): N 120.321 120.321 126.327 -6.006 RESID 29 (D): HA 4.768 4.768 4.804 -0.036 RESID 29 (D): CA 49.670 49.670 53.421 -3.751 RESID 29 (D): CB 40.770 40.770 42.966 -2.196 RESID 29 (D): H 7.094 7.094 8.435 -1.341 RESID 30 (V): N 123.324 123.324 127.383 -4.059 RESID 30 (V): HA 4.396 4.396 4.080 0.316 RESID 30 (V): CA 61.053 61.053 63.994 -2.941 RESID 30 (V): CB 29.280 29.280 32.425 -3.145 RESID 30 (V): H 8.334 8.334 9.036 -0.702 RESID 31 (G): N 107.906 107.906 107.480 0.426 RESID 31 (G): CA 42.595 42.595 45.463 -2.868 RESID 31 (G): H 8.630 8.630 7.612 1.018 RESID 32 (K): N 121.083 121.083 121.409 -0.326 RESID 32 (K): HA 4.486 4.486 4.768 -0.282 RESID 32 (K): CA 51.744 51.744 54.361 -2.616 RESID 32 (K): CB 31.728 31.728 35.542 -3.814 RESID 32 (K): H 8.681 8.681 8.130 0.551 RESID 33 (G): N 106.479 106.479 108.285 -1.806 RESID 33 (G): CA 40.993 40.993 45.290 -4.297 RESID 33 (G): H 8.197 8.197 8.284 -0.087 RESID 34 (K): N 115.872 115.872 119.612 -3.740 RESID 34 (K): HA 4.435 4.435 4.440 -0.005 RESID 34 (K): CA 52.244 52.244 55.608 -3.364 RESID 34 (K): CB 29.671 29.671 32.279 -2.608 RESID 34 (K): H 8.133 8.133 8.635 -0.502 RESID 35 (A): N 123.180 123.180 122.323 0.857 RESID 35 (A): HA 3.835 3.835 4.674 -0.839 RESID 35 (A): CA 49.386 49.386 51.337 -1.951 RESID 35 (A): CB 16.399 16.399 21.007 -4.608 RESID 35 (A): H 7.783 7.783 7.387 0.396 RESID 36 (S): N 112.188 112.188 114.479 -2.291 RESID 36 (S): HA 3.957 3.957 4.632 -0.675 RESID 36 (S): CA 53.537 53.537 57.891 -4.354 RESID 36 (S): CB 59.837 59.837 63.686 -3.849 RESID 36 (S): H 7.715 7.715 8.312 -0.597 RESID 37 (F): N 121.398 121.398 125.288 -3.890 RESID 37 (F): HA 4.791 4.791 4.889 -0.098 RESID 37 (F): CA 52.740 52.740 57.880 -5.140 RESID 37 (F): CB 36.843 36.843 43.637 -6.794 RESID 37 (F): H 8.173 8.173 9.035 -0.862 RESID 38 (T): N 120.956 120.956 117.762 3.194 RESID 38 (T): HA 4.304 4.304 5.063 -0.759 RESID 38 (T): CA 61.451 61.451 60.842 0.609 RESID 38 (T): CB 4.676 4.676 69.325 -64.649 RESID 38 (T): H 9.024 9.024 7.720 1.304 RESID 39 (R): N 130.390 130.390 125.313 5.077 RESID 39 (R): HA 4.558 4.558 5.129 -0.571 RESID 39 (R): CA 48.684 48.684 53.390 -4.706 RESID 39 (R): CB 31.460 31.460 34.265 -2.805 RESID 39 (R): H 8.537 8.537 8.923 -0.386 RESID 40 (Y): N 115.573 115.573 118.861 -3.288 RESID 40 (Y): HA 5.570 5.570 5.268 0.302 RESID 40 (Y): CA 54.190 54.190 57.128 -2.938 RESID 40 (Y): CB 39.023 39.023 40.627 -1.604 RESID 40 (Y): H 8.835 8.835 9.016 -0.181 RESID 41 (Y): N 121.351 121.351 121.871 -0.520 RESID 41 (Y): HA 5.035 5.035 4.866 0.169 RESID 41 (Y): CA 51.929 51.929 55.629 -3.700 RESID 41 (Y): CB 38.745 38.745 40.322 -1.577 RESID 41 (Y): H 9.739 9.739 9.330 0.409 RESID 42 (Y): N 124.575 124.575 120.579 3.996 RESID 42 (Y): HA 4.213 4.213 5.128 -0.915 RESID 42 (Y): CA 55.942 55.942 53.685 2.257 RESID 42 (Y): CB 36.688 36.688 40.134 -3.446 RESID 42 (Y): H 10.197 10.197 8.133 2.064 RESID 43 (N): N 126.065 126.065 116.893 9.172 RESID 43 (N): HA 4.400 4.400 5.250 -0.850 RESID 43 (N): CA 47.920 47.920 52.010 -4.090 RESID 43 (N): CB 35.394 35.394 40.111 -4.717 RESID 43 (N): H 7.641 7.641 8.883 -1.242 RESID 44 (E): N 124.387 124.387 124.670 -0.283 RESID 44 (E): HA 3.683 3.683 3.985 -0.302 RESID 44 (E): CA 55.858 55.858 58.493 -2.635 RESID 44 (E): CB 26.774 26.774 29.810 -3.036 RESID 44 (E): H 8.585 8.585 8.649 -0.064 RESID 45 (E): N 117.250 117.250 117.734 -0.484 RESID 45 (E): HA 3.924 3.924 4.116 -0.192 RESID 45 (E): CA 56.178 56.178 58.399 -2.221 RESID 45 (E): CB 26.521 26.521 29.614 -3.093 RESID 45 (E): H 7.850 7.850 8.498 -0.648 RESID 46 (S): N 111.371 111.371 111.676 -0.305 RESID 46 (S): HA 4.326 4.326 4.616 -0.290 RESID 46 (S): CA 54.627 54.627 57.951 -3.324 RESID 46 (S): CB 62.220 62.220 64.753 -2.533 RESID 46 (S): H 7.144 7.144 7.741 -0.597 RESID 47 (G): N 112.897 112.897 110.850 2.047 RESID 47 (G): CA 43.013 43.013 46.112 -3.099 RESID 47 (G): H 8.324 8.324 8.025 0.299 RESID 48 (K): N 116.209 116.209 118.557 -2.348 RESID 48 (K): HA 4.563 4.563 4.893 -0.330 RESID 48 (K): CA 50.794 50.794 53.943 -3.148 RESID 48 (K): CB 32.796 32.796 36.088 -3.292 RESID 48 (K): H 7.152 7.152 7.842 -0.690 RESID 49 (C): N 119.291 119.291 119.251 0.040 RESID 49 (C): HA 5.230 5.230 5.233 -0.003 RESID 49 (C): CA 55.771 55.771 57.659 -1.888 RESID 49 (C): CB 44.705 44.705 30.024 14.681 RESID 49 (C): H 8.517 8.517 8.700 -0.183 RESID 50 (E): N 126.203 126.203 122.881 3.322 RESID 50 (E): HA 4.699 4.699 4.713 -0.014 RESID 50 (E): CA 51.712 51.712 54.985 -3.273 RESID 50 (E): CB 30.507 30.507 34.626 -4.119 RESID 50 (E): H 8.965 8.965 8.667 0.298 RESID 51 (T): N 108.918 108.918 112.510 -3.592 RESID 51 (T): HA 5.064 5.064 5.359 -0.295 RESID 51 (T): CA 57.801 57.801 60.447 -2.646 RESID 51 (T): CB 7.717 7.717 70.273 -62.556 RESID 51 (T): H 8.070 8.070 8.463 -0.393 RESID 52 (F): N 119.261 119.261 122.878 -3.617 RESID 52 (F): HA 4.746 4.746 4.798 -0.052 RESID 52 (F): CA 52.941 52.941 56.745 -3.804 RESID 52 (F): CB 38.104 38.104 43.067 -4.963 RESID 52 (F): H 9.144 9.144 8.949 0.195 RESID 53 (I): N 119.982 119.982 123.547 -3.565 RESID 53 (I): HA 4.428 4.428 4.233 0.195 RESID 53 (I): CA 55.916 55.916 61.031 -5.115 RESID 53 (I): CB 33.583 33.583 37.281 -3.698 RESID 53 (I): H 8.067 8.067 7.263 0.804 RESID 54 (Y): N 127.803 127.803 127.059 0.744 RESID 54 (Y): HA 4.940 4.940 4.758 0.182 RESID 54 (Y): CA 51.542 51.542 56.556 -5.014 RESID 54 (Y): CB 39.425 39.425 42.915 -3.490 RESID 54 (Y): H 9.047 9.047 9.155 -0.108 RESID 55 (G): N 113.856 113.856 107.786 6.070 RESID 55 (G): CA 43.424 43.424 46.000 -2.576 RESID 55 (G): H 8.849 8.849 8.435 0.414 RESID 56 (G): N 111.910 111.910 108.632 3.278 RESID 56 (G): CA 42.714 42.714 45.348 -2.634 RESID 56 (G): H 8.904 8.904 7.438 1.466 RESID 57 (V): N 119.311 119.311 123.859 -4.548 RESID 57 (V): HA 4.290 4.290 4.227 0.063 RESID 57 (V): CA 58.086 58.086 61.221 -3.135 RESID 57 (V): CB 32.263 32.263 32.005 0.258 RESID 57 (V): H 7.603 7.603 8.361 -0.758 RESID 58 (G): N 111.807 111.807 114.344 -2.537 RESID 58 (G): CA 42.686 42.686 43.611 -0.925 RESID 58 (G): H 8.897 8.897 8.329 0.568 RESID 59 (G): N 114.314 114.314 109.433 4.881 RESID 59 (G): CA 40.873 40.873 45.151 -4.277 RESID 59 (G): H 9.338 9.338 8.714 0.624 RESID 60 (N): N 120.029 120.029 122.028 -1.999 RESID 60 (N): HA 4.853 4.853 4.313 0.540 RESID 60 (N): CA 48.714 48.714 54.397 -5.683 RESID 60 (N): CB 37.573 37.573 37.536 0.037 RESID 60 (N): H 9.177 9.177 8.109 1.068 RESID 61 (S): N 108.169 108.169 115.595 -7.426 RESID 61 (S): HA 4.144 4.144 4.145 -0.001 RESID 61 (S): CA 56.686 56.686 59.074 -2.388 RESID 61 (S): CB 60.555 60.555 63.111 -2.555 RESID 61 (S): H 7.739 7.739 8.472 -0.733 RESID 62 (N): N 124.858 124.858 124.860 -0.002 RESID 62 (N): HA 4.670 4.670 4.311 0.359 RESID 62 (N): CA 48.046 48.046 55.734 -7.688 RESID 62 (N): CB 32.231 32.231 38.894 -6.663 RESID 62 (N): H 8.174 8.174 8.989 -0.815 RESID 63 (N): N 117.575 117.575 114.824 2.751 RESID 63 (N): HA 4.656 4.656 4.428 0.228 RESID 63 (N): CA 50.500 50.500 54.537 -4.037 RESID 63 (N): CB 36.120 36.120 38.233 -2.113 RESID 63 (N): H 6.198 6.198 8.144 -1.946 RESID 64 (F): N 123.416 123.416 115.453 7.963 RESID 64 (F): HA 4.930 4.930 4.568 0.362 RESID 64 (F): C 171.129 171.129 174.218 -3.089 RESID 64 (F): CA 53.136 53.136 57.861 -4.725 RESID 64 (F): CB 40.065 40.065 40.963 -0.898 RESID 64 (F): H 9.770 9.770 8.123 1.647 RESID 65 (L): N 121.524 121.524 121.747 -0.223 RESID 65 (L): HA 4.135 4.135 4.615 -0.480 RESID 65 (L): CA 54.741 54.741 55.847 -1.106 RESID 65 (L): CB 39.887 39.887 42.117 -2.230 RESID 65 (L): H 9.741 9.741 8.833 0.908 RESID 66 (T): N 102.391 102.391 111.818 -9.427 RESID 66 (T): HA 4.498 4.498 4.452 0.046 RESID 66 (T): CA 55.536 55.536 61.786 -6.250 RESID 66 (T): CB 9.357 9.357 70.257 -60.900 RESID 66 (T): H 7.102 7.102 7.938 -0.836 RESID 67 (K): N 124.404 124.404 118.743 5.661 RESID 67 (K): HA 4.355 4.355 3.483 0.872 RESID 67 (K): CA 55.819 55.819 57.230 -1.411 RESID 67 (K): CB 29.013 29.013 33.081 -4.067 RESID 67 (K): H 8.097 8.097 8.259 -0.162 RESID 68 (E): N 117.327 117.327 120.689 -3.362 RESID 68 (E): HA 3.618 3.618 3.893 -0.275 RESID 68 (E): CA 57.554 57.554 59.631 -2.077 RESID 68 (E): CB 25.710 25.710 29.341 -3.631 RESID 68 (E): H 8.549 8.549 8.550 -0.001 RESID 69 (D): N 119.744 119.744 119.734 0.010 RESID 69 (D): HA 4.144 4.144 4.160 -0.016 RESID 69 (D): CA 54.546 54.546 56.773 -2.227 RESID 69 (D): CB 38.443 38.443 39.503 -1.060 RESID 69 (D): H 7.724 7.724 8.188 -0.464 RESID 70 (C): N 118.793 118.793 118.577 0.216 RESID 70 (C): HA 3.826 3.826 4.199 -0.373 RESID 70 (C): CA 55.949 55.949 60.819 -4.870 RESID 70 (C): CB 39.155 39.155 26.711 12.444 RESID 70 (C): H 6.678 6.678 7.365 -0.687 RESID 71 (C): N 120.522 120.522 116.353 4.169 RESID 71 (C): HA 3.808 3.808 4.648 -0.840 RESID 71 (C): CA 55.951 55.951 57.778 -1.827 RESID 71 (C): CB 39.102 39.102 26.048 13.054 RESID 71 (C): H 8.875 8.875 8.070 0.805 RESID 72 (R): N 120.053 120.053 121.456 -1.403 RESID 72 (R): HA 3.728 3.728 4.463 -0.735 RESID 72 (R): CA 56.512 56.512 57.466 -0.954 RESID 72 (R): CB 27.263 27.263 32.122 -4.859 RESID 72 (R): H 8.071 8.071 7.800 0.271 RESID 73 (E): N 115.344 115.344 121.022 -5.678 RESID 73 (E): HA 4.031 4.031 4.218 -0.187 RESID 73 (E): CA 55.948 55.948 59.153 -3.205 RESID 73 (E): CB 28.275 28.275 30.191 -1.916 RESID 73 (E): H 7.316 7.316 8.195 -0.879 RESID 74 (C): N 111.421 111.421 117.887 -6.466 RESID 74 (C): HA 4.724 4.724 4.474 0.250 RESID 74 (C): CA 50.923 50.923 59.278 -8.354 RESID 74 (C): CB 39.997 39.997 25.555 14.442 RESID 74 (C): H 7.791 7.791 8.472 -0.681 RESID 75 (A): N 121.347 121.347 123.589 -2.242 RESID 75 (A): HA 4.172 4.172 3.872 0.300 RESID 75 (A): CA 50.210 50.210 54.803 -4.593 RESID 75 (A): CB 17.833 17.833 18.388 -0.555 RESID 75 (A): H 7.867 7.867 8.494 -0.627 RESID 76 (Q): N 119.667 119.667 116.434 3.233 RESID 76 (Q): HA 4.194 4.194 4.186 0.008 RESID 76 (Q): CA 52.706 52.706 56.825 -4.119 RESID 76 (Q): CB 25.658 25.658 28.792 -3.134 RESID 76 (Q): H 8.365 8.365 8.266 0.099 RESID 77 (G): N 108.916 108.916 103.766 5.150 RESID 77 (G): CA 42.555 42.555 45.505 -2.950 RESID 77 (G): H 8.144 8.144 7.916 0.228 RESID 78 (S): N 115.911 115.911 115.160 0.751 RESID 78 (S): HA 4.324 4.324 4.475 -0.151 RESID 78 (S): CA 55.529 55.529 59.674 -4.145 RESID 78 (S): CB 61.064 61.064 64.091 -3.027 RESID 78 (S): H 7.891 7.891 7.795 0.096 N HA C CA CB H RESID 23 (K): -1.097 -0.308 ----- -2.592 -2.932 0.012 RESID 24 (C): -3.554 -0.222 ----- -4.358 10.903 -0.535 RESID 25 (Q): -5.957 -0.279 ----- -2.095 -1.224 -0.128 RESID 26 (L): -2.405 -0.458 ----- -0.794 -3.546 -1.008 RESID 28 (S): -4.566 -0.211 ----- -3.668 -3.209 -0.578 RESID 29 (D): -6.006 -0.036 ----- -3.751 -2.196 -1.341 RESID 30 (V): -4.059 0.316 ----- -2.941 -3.145 -0.702 RESID 31 (G): 0.426 ----- ----- -2.868 ----- 1.018 RESID 32 (K): -0.326 -0.282 ----- -2.616 -3.814 0.551 RESID 33 (G): -1.806 ----- ----- -4.297 ----- -0.087 RESID 34 (K): -3.740 -0.005 ----- -3.364 -2.608 -0.502 RESID 35 (A): 0.857 -0.839 ----- -1.951 -4.608 0.396 RESID 36 (S): -2.291 -0.675 ----- -4.354 -3.849 -0.597 RESID 37 (F): -3.890 -0.098 ----- -5.140 -6.794 -0.862 RESID 38 (T): 3.194 -0.759 ----- 0.609 -64.649 1.304 RESID 39 (R): 5.077 -0.571 ----- -4.706 -2.805 -0.386 RESID 40 (Y): -3.288 0.302 ----- -2.938 -1.604 -0.181 RESID 41 (Y): -0.520 0.169 ----- -3.700 -1.577 0.409 RESID 42 (Y): 3.996 -0.915 ----- 2.257 -3.446 2.064 RESID 43 (N): 9.172 -0.850 ----- -4.090 -4.717 -1.242 RESID 44 (E): -0.283 -0.302 ----- -2.635 -3.036 -0.064 RESID 45 (E): -0.484 -0.192 ----- -2.221 -3.093 -0.648 RESID 46 (S): -0.305 -0.290 ----- -3.324 -2.533 -0.597 RESID 47 (G): 2.047 ----- ----- -3.099 ----- 0.299 RESID 48 (K): -2.348 -0.330 ----- -3.148 -3.292 -0.690 RESID 49 (C): 0.040 -0.003 ----- -1.888 14.681 -0.183 RESID 50 (E): 3.322 -0.014 ----- -3.273 -4.119 0.298 RESID 51 (T): -3.592 -0.295 ----- -2.646 -62.556 -0.393 RESID 52 (F): -3.617 -0.052 ----- -3.804 -4.963 0.195 RESID 53 (I): -3.565 0.195 ----- -5.115 -3.698 0.804 RESID 54 (Y): 0.744 0.182 ----- -5.014 -3.490 -0.108 RESID 55 (G): 6.070 ----- ----- -2.576 ----- 0.414 RESID 56 (G): 3.278 ----- ----- -2.634 ----- 1.466 RESID 57 (V): -4.548 0.063 ----- -3.135 0.258 -0.758 RESID 58 (G): -2.537 ----- ----- -0.925 ----- 0.568 RESID 59 (G): 4.881 ----- ----- -4.277 ----- 0.624 RESID 60 (N): -1.999 0.540 ----- -5.683 0.037 1.068 RESID 61 (S): -7.426 -0.001 ----- -2.388 -2.555 -0.733 RESID 62 (N): -0.002 0.359 ----- -7.688 -6.663 -0.815 RESID 63 (N): 2.751 0.228 ----- -4.037 -2.113 -1.946 RESID 64 (F): 7.963 0.362 -3.089 -4.725 -0.898 1.647 RESID 65 (L): -0.223 -0.480 ----- -1.106 -2.230 0.908 RESID 66 (T): -9.427 0.046 ----- -6.250 -60.900 -0.836 RESID 67 (K): 5.661 0.872 ----- -1.411 -4.067 -0.162 RESID 68 (E): -3.362 -0.275 ----- -2.077 -3.631 -0.001 RESID 69 (D): 0.010 -0.016 ----- -2.227 -1.060 -0.464 RESID 70 (C): 0.216 -0.373 ----- -4.870 12.444 -0.687 RESID 71 (C): 4.169 -0.840 ----- -1.827 13.054 0.805 RESID 72 (R): -1.403 -0.735 ----- -0.954 -4.859 0.271 RESID 73 (E): -5.678 -0.187 ----- -3.205 -1.916 -0.879 RESID 74 (C): -6.466 0.250 ----- -8.354 14.442 -0.681 RESID 75 (A): -2.242 0.300 ----- -4.593 -0.555 -0.627 RESID 76 (Q): 3.233 0.008 ----- -4.119 -3.134 0.099 RESID 77 (G): 5.150 ----- ----- -2.950 ----- 0.228 RESID 78 (S): 0.751 -0.151 ----- -4.145 -3.027 0.096 DATA CS_STAT_INFO N RMS: 3.956 ppm Count: 56 Average Difference: 0.496 +/- 3.961 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 64 Average Difference: 0.160 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 3.089 ppm Count: 1 Average Difference: 3.089 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.697 ppm Count: 56 Average Difference: 3.254 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 16.532 ppm Count: 48 Average Difference: 5.049 +/- 15.909 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 56 Average Difference: 0.073 +/- 0.784 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 119.105 5.032 RESID 22 (K): HA 3.940 3.940 3.984 -0.044 RESID 22 (K): CA 55.888 55.888 57.589 -1.701 RESID 22 (K): CB 29.130 29.130 32.104 -2.974 RESID 22 (K): H 8.427 8.427 8.632 -0.205 RESID 23 (K): N 117.027 117.027 118.097 -1.070 RESID 23 (K): HA 3.901 3.901 4.097 -0.196 RESID 23 (K): CA 55.805 55.805 58.815 -3.010 RESID 23 (K): CB 29.212 29.212 32.425 -3.213 RESID 23 (K): H 8.330 8.330 8.508 -0.178 RESID 24 (C): N 113.784 113.784 115.955 -2.171 RESID 24 (C): HA 4.373 4.373 4.672 -0.299 RESID 24 (C): CA 53.140 53.140 59.199 -6.059 RESID 24 (C): CB 37.298 37.298 25.931 11.367 RESID 24 (C): H 7.202 7.202 8.268 -1.066 RESID 25 (Q): N 113.006 113.006 117.460 -4.454 RESID 25 (Q): HA 4.425 4.425 4.549 -0.124 RESID 25 (Q): CA 52.378 52.378 54.651 -2.273 RESID 25 (Q): CB 27.346 27.346 28.678 -1.333 RESID 25 (Q): H 7.530 7.530 7.828 -0.298 RESID 26 (L): N 120.822 120.822 123.887 -3.065 RESID 26 (L): HA 4.418 4.418 4.810 -0.392 RESID 26 (L): CA 50.351 50.351 51.687 -1.336 RESID 26 (L): CB 38.607 38.607 42.713 -4.106 RESID 26 (L): H 7.077 7.077 7.814 -0.737 RESID 28 (S): N 113.519 113.519 113.146 0.373 RESID 28 (S): HA 3.432 3.432 4.222 -0.790 RESID 28 (S): CA 55.055 55.055 57.917 -2.862 RESID 28 (S): CB 58.928 58.928 65.091 -6.163 RESID 28 (S): H 7.568 7.568 8.219 -0.651 RESID 29 (D): N 120.321 120.321 123.269 -2.948 RESID 29 (D): HA 4.768 4.768 4.872 -0.104 RESID 29 (D): CA 49.670 49.670 54.469 -4.799 RESID 29 (D): CB 40.770 40.770 41.901 -1.131 RESID 29 (D): H 7.094 7.094 8.627 -1.533 RESID 30 (V): N 123.324 123.324 122.306 1.018 RESID 30 (V): HA 4.396 4.396 4.280 0.116 RESID 30 (V): CA 61.053 61.053 65.014 -3.961 RESID 30 (V): CB 29.280 29.280 32.256 -2.976 RESID 30 (V): H 8.334 8.334 8.482 -0.148 RESID 31 (G): N 107.906 107.906 106.573 1.333 RESID 31 (G): CA 42.595 42.595 45.245 -2.650 RESID 31 (G): H 8.630 8.630 7.969 0.661 RESID 32 (K): N 121.083 121.083 120.579 0.504 RESID 32 (K): HA 4.486 4.486 4.457 0.029 RESID 32 (K): CA 51.744 51.744 54.844 -3.100 RESID 32 (K): CB 31.728 31.728 34.631 -2.903 RESID 32 (K): H 8.681 8.681 8.351 0.330 RESID 33 (G): N 106.479 106.479 108.965 -2.486 RESID 33 (G): CA 40.993 40.993 45.605 -4.612 RESID 33 (G): H 8.197 8.197 8.188 0.009 RESID 34 (K): N 115.872 115.872 118.627 -2.755 RESID 34 (K): HA 4.435 4.435 4.263 0.172 RESID 34 (K): CA 52.244 52.244 56.573 -4.329 RESID 34 (K): CB 29.671 29.671 32.804 -3.133 RESID 34 (K): H 8.133 8.133 8.198 -0.065 RESID 35 (A): N 123.180 123.180 121.709 1.471 RESID 35 (A): HA 3.835 3.835 4.681 -0.846 RESID 35 (A): CA 49.386 49.386 51.260 -1.874 RESID 35 (A): CB 16.399 16.399 20.892 -4.493 RESID 35 (A): H 7.783 7.783 7.421 0.362 RESID 36 (S): N 112.188 112.188 113.966 -1.778 RESID 36 (S): HA 3.957 3.957 4.515 -0.558 RESID 36 (S): CA 53.537 53.537 58.427 -4.890 RESID 36 (S): CB 59.837 59.837 63.195 -3.358 RESID 36 (S): H 7.715 7.715 8.320 -0.605 RESID 37 (F): N 121.398 121.398 122.634 -1.236 RESID 37 (F): HA 4.791 4.791 4.580 0.211 RESID 37 (F): CA 52.740 52.740 59.072 -6.332 RESID 37 (F): CB 36.843 36.843 41.250 -4.407 RESID 37 (F): H 8.173 8.173 8.482 -0.309 RESID 38 (T): N 120.956 120.956 119.139 1.817 RESID 38 (T): HA 4.304 4.304 5.294 -0.990 RESID 38 (T): CA 61.451 61.451 60.447 1.004 RESID 38 (T): CB 4.676 4.676 69.545 -64.869 RESID 38 (T): H 9.024 9.024 7.791 1.233 RESID 39 (R): N 130.390 130.390 125.522 4.868 RESID 39 (R): HA 4.558 4.558 5.338 -0.780 RESID 39 (R): CA 48.684 48.684 53.126 -4.442 RESID 39 (R): CB 31.460 31.460 34.117 -2.657 RESID 39 (R): H 8.537 8.537 9.146 -0.609 RESID 40 (Y): N 115.573 115.573 119.218 -3.645 RESID 40 (Y): HA 5.570 5.570 5.472 0.098 RESID 40 (Y): CA 54.190 54.190 56.444 -2.254 RESID 40 (Y): CB 39.023 39.023 42.581 -3.558 RESID 40 (Y): H 8.835 8.835 8.924 -0.089 RESID 41 (Y): N 121.351 121.351 123.027 -1.676 RESID 41 (Y): HA 5.035 5.035 4.530 0.505 RESID 41 (Y): CA 51.929 51.929 57.725 -5.796 RESID 41 (Y): CB 38.745 38.745 42.994 -4.249 RESID 41 (Y): H 9.739 9.739 9.239 0.500 RESID 42 (Y): N 124.575 124.575 119.406 5.169 RESID 42 (Y): HA 4.213 4.213 5.420 -1.207 RESID 42 (Y): CA 55.942 55.942 54.954 0.988 RESID 42 (Y): CB 36.688 36.688 39.283 -2.595 RESID 42 (Y): H 10.197 10.197 7.762 2.435 RESID 43 (N): N 126.065 126.065 116.708 9.357 RESID 43 (N): HA 4.400 4.400 5.409 -1.009 RESID 43 (N): CA 47.920 47.920 51.838 -3.918 RESID 43 (N): CB 35.394 35.394 41.950 -6.556 RESID 43 (N): H 7.641 7.641 8.900 -1.259 RESID 44 (E): N 124.387 124.387 121.371 3.016 RESID 44 (E): HA 3.683 3.683 4.212 -0.529 RESID 44 (E): CA 55.858 55.858 57.364 -1.506 RESID 44 (E): CB 26.774 26.774 30.611 -3.837 RESID 44 (E): H 8.585 8.585 8.331 0.254 RESID 45 (E): N 117.250 117.250 117.481 -0.231 RESID 45 (E): HA 3.924 3.924 4.093 -0.169 RESID 45 (E): CA 56.178 56.178 58.060 -1.882 RESID 45 (E): CB 26.521 26.521 29.267 -2.746 RESID 45 (E): H 7.850 7.850 8.964 -1.114 RESID 46 (S): N 111.371 111.371 111.712 -0.341 RESID 46 (S): HA 4.326 4.326 4.446 -0.120 RESID 46 (S): CA 54.627 54.627 59.178 -4.551 RESID 46 (S): CB 62.220 62.220 64.112 -1.893 RESID 46 (S): H 7.144 7.144 8.021 -0.877 RESID 47 (G): N 112.897 112.897 111.106 1.791 RESID 47 (G): CA 43.013 43.013 45.858 -2.845 RESID 47 (G): H 8.324 8.324 7.683 0.641 RESID 48 (K): N 116.209 116.209 118.680 -2.471 RESID 48 (K): HA 4.563 4.563 4.982 -0.419 RESID 48 (K): CA 50.794 50.794 53.834 -3.040 RESID 48 (K): CB 32.796 32.796 36.374 -3.578 RESID 48 (K): H 7.152 7.152 8.123 -0.971 RESID 49 (C): N 119.291 119.291 119.749 -0.458 RESID 49 (C): HA 5.230 5.230 5.520 -0.290 RESID 49 (C): CA 55.771 55.771 57.507 -1.736 RESID 49 (C): CB 44.705 44.705 29.632 15.073 RESID 49 (C): H 8.517 8.517 8.749 -0.232 RESID 50 (E): N 126.203 126.203 126.934 -0.731 RESID 50 (E): HA 4.699 4.699 4.670 0.029 RESID 50 (E): CA 51.712 51.712 55.538 -3.825 RESID 50 (E): CB 30.507 30.507 32.378 -1.871 RESID 50 (E): H 8.965 8.965 9.356 -0.391 RESID 51 (T): N 108.918 108.918 111.766 -2.848 RESID 51 (T): HA 5.064 5.064 5.193 -0.129 RESID 51 (T): CA 57.801 57.801 60.632 -2.831 RESID 51 (T): CB 7.717 7.717 70.091 -62.373 RESID 51 (T): H 8.070 8.070 8.241 -0.171 RESID 52 (F): N 119.261 119.261 123.290 -4.029 RESID 52 (F): HA 4.746 4.746 4.913 -0.167 RESID 52 (F): CA 52.941 52.941 56.548 -3.607 RESID 52 (F): CB 38.104 38.104 43.335 -5.231 RESID 52 (F): H 9.144 9.144 8.830 0.314 RESID 53 (I): N 119.982 119.982 121.297 -1.315 RESID 53 (I): HA 4.428 4.428 4.765 -0.337 RESID 53 (I): CA 55.916 55.916 60.058 -4.142 RESID 53 (I): CB 33.583 33.583 40.034 -6.451 RESID 53 (I): H 8.067 8.067 7.159 0.908 RESID 54 (Y): N 127.803 127.803 127.525 0.278 RESID 54 (Y): HA 4.940 4.940 4.957 -0.017 RESID 54 (Y): CA 51.542 51.542 56.399 -4.857 RESID 54 (Y): CB 39.425 39.425 42.565 -3.140 RESID 54 (Y): H 9.047 9.047 9.346 -0.299 RESID 55 (G): N 113.856 113.856 112.831 1.025 RESID 55 (G): CA 43.424 43.424 44.905 -1.481 RESID 55 (G): H 8.849 8.849 7.924 0.925 RESID 56 (G): N 111.910 111.910 114.350 -2.440 RESID 56 (G): CA 42.714 42.714 45.641 -2.927 RESID 56 (G): H 8.904 8.904 8.065 0.839 RESID 57 (V): N 119.311 119.311 125.597 -6.286 RESID 57 (V): HA 4.290 4.290 4.003 0.287 RESID 57 (V): CA 58.086 58.086 62.727 -4.641 RESID 57 (V): CB 32.263 32.263 32.232 0.031 RESID 57 (V): H 7.603 7.603 7.956 -0.353 RESID 58 (G): N 111.807 111.807 114.795 -2.988 RESID 58 (G): CA 42.686 42.686 45.185 -2.499 RESID 58 (G): H 8.897 8.897 8.447 0.450 RESID 59 (G): N 114.314 114.314 111.304 3.010 RESID 59 (G): CA 40.873 40.873 44.374 -3.501 RESID 59 (G): H 9.338 9.338 8.322 1.016 RESID 60 (N): N 120.029 120.029 117.857 2.172 RESID 60 (N): HA 4.853 4.853 4.459 0.394 RESID 60 (N): CA 48.714 48.714 53.286 -4.572 RESID 60 (N): CB 37.573 37.573 38.952 -1.379 RESID 60 (N): H 9.177 9.177 8.273 0.904 RESID 61 (S): N 108.169 108.169 113.493 -5.324 RESID 61 (S): HA 4.144 4.144 4.154 -0.010 RESID 61 (S): CA 56.686 56.686 59.741 -3.055 RESID 61 (S): CB 60.555 60.555 62.612 -2.057 RESID 61 (S): H 7.739 7.739 8.340 -0.601 RESID 62 (N): N 124.858 124.858 117.796 7.062 RESID 62 (N): HA 4.670 4.670 3.835 0.835 RESID 62 (N): CA 48.046 48.046 53.230 -5.184 RESID 62 (N): CB 32.231 32.231 38.449 -6.218 RESID 62 (N): H 8.174 8.174 8.063 0.111 RESID 63 (N): N 117.575 117.575 116.546 1.029 RESID 63 (N): HA 4.656 4.656 4.967 -0.311 RESID 63 (N): CA 50.500 50.500 52.934 -2.434 RESID 63 (N): CB 36.120 36.120 40.092 -3.972 RESID 63 (N): H 6.198 6.198 7.201 -1.003 RESID 64 (F): N 123.416 123.416 122.743 0.673 RESID 64 (F): HA 4.930 4.930 4.922 0.008 RESID 64 (F): C 171.129 171.129 175.312 -4.183 RESID 64 (F): CA 53.136 53.136 56.885 -3.749 RESID 64 (F): CB 40.065 40.065 43.622 -3.557 RESID 64 (F): H 9.770 9.770 8.573 1.197 RESID 65 (L): N 121.524 121.524 123.567 -2.043 RESID 65 (L): HA 4.135 4.135 4.341 -0.206 RESID 65 (L): CA 54.741 54.741 54.782 -0.041 RESID 65 (L): CB 39.887 39.887 41.317 -1.430 RESID 65 (L): H 9.741 9.741 7.517 2.224 RESID 66 (T): N 102.391 102.391 108.547 -6.156 RESID 66 (T): HA 4.498 4.498 3.999 0.499 RESID 66 (T): CA 55.536 55.536 62.812 -7.276 RESID 66 (T): CB 9.357 9.357 68.669 -59.312 RESID 66 (T): H 7.102 7.102 8.082 -0.980 RESID 67 (K): N 124.404 124.404 124.735 -0.331 RESID 67 (K): HA 4.355 4.355 4.393 -0.038 RESID 67 (K): CA 55.819 55.819 57.696 -1.877 RESID 67 (K): CB 29.013 29.013 33.018 -4.005 RESID 67 (K): H 8.097 8.097 8.335 -0.238 RESID 68 (E): N 117.327 117.327 117.764 -0.437 RESID 68 (E): HA 3.618 3.618 4.367 -0.749 RESID 68 (E): CA 57.554 57.554 57.103 0.451 RESID 68 (E): CB 25.710 25.710 30.603 -4.893 RESID 68 (E): H 8.549 8.549 8.138 0.411 RESID 69 (D): N 119.744 119.744 120.769 -1.025 RESID 69 (D): HA 4.144 4.144 4.094 0.050 RESID 69 (D): CA 54.546 54.546 56.947 -2.401 RESID 69 (D): CB 38.443 38.443 39.890 -1.447 RESID 69 (D): H 7.724 7.724 8.299 -0.575 RESID 70 (C): N 118.793 118.793 116.710 2.083 RESID 70 (C): HA 3.826 3.826 4.006 -0.180 RESID 70 (C): CA 55.949 55.949 59.377 -3.428 RESID 70 (C): CB 39.155 39.155 26.950 12.205 RESID 70 (C): H 6.678 6.678 7.565 -0.887 RESID 71 (C): N 120.522 120.522 118.863 1.659 RESID 71 (C): HA 3.808 3.808 4.677 -0.869 RESID 71 (C): CA 55.951 55.951 58.453 -2.502 RESID 71 (C): CB 39.102 39.102 26.131 12.972 RESID 71 (C): H 8.875 8.875 8.214 0.661 RESID 72 (R): N 120.053 120.053 123.256 -3.203 RESID 72 (R): HA 3.728 3.728 4.463 -0.735 RESID 72 (R): CA 56.512 56.512 57.212 -0.700 RESID 72 (R): CB 27.263 27.263 31.217 -3.954 RESID 72 (R): H 8.071 8.071 8.493 -0.422 RESID 73 (E): N 115.344 115.344 120.733 -5.389 RESID 73 (E): HA 4.031 4.031 4.185 -0.154 RESID 73 (E): CA 55.948 55.948 58.993 -3.045 RESID 73 (E): CB 28.275 28.275 29.956 -1.681 RESID 73 (E): H 7.316 7.316 8.699 -1.383 RESID 74 (C): N 111.421 111.421 116.417 -4.996 RESID 74 (C): HA 4.724 4.724 4.373 0.351 RESID 74 (C): CA 50.923 50.923 58.684 -7.761 RESID 74 (C): CB 39.997 39.997 25.985 14.012 RESID 74 (C): H 7.791 7.791 8.125 -0.334 RESID 75 (A): N 121.347 121.347 124.457 -3.110 RESID 75 (A): HA 4.172 4.172 3.916 0.256 RESID 75 (A): CA 50.210 50.210 54.963 -4.753 RESID 75 (A): CB 17.833 17.833 18.456 -0.622 RESID 75 (A): H 7.867 7.867 8.345 -0.478 RESID 76 (Q): N 119.667 119.667 117.613 2.054 RESID 76 (Q): HA 4.194 4.194 4.096 0.098 RESID 76 (Q): CA 52.706 52.706 57.118 -4.412 RESID 76 (Q): CB 25.658 25.658 28.333 -2.675 RESID 76 (Q): H 8.365 8.365 8.008 0.357 RESID 77 (G): N 108.916 108.916 105.247 3.669 RESID 77 (G): CA 42.555 42.555 45.412 -2.857 RESID 77 (G): H 8.144 8.144 8.046 0.098 RESID 78 (S): N 115.911 115.911 113.739 2.172 RESID 78 (S): HA 4.324 4.324 4.501 -0.177 RESID 78 (S): CA 55.529 55.529 58.807 -3.278 RESID 78 (S): CB 61.064 61.064 64.199 -3.135 RESID 78 (S): H 7.891 7.891 8.201 -0.310 N HA C CA CB H RESID 23 (K): -1.070 -0.196 ----- -3.010 -3.213 -0.178 RESID 24 (C): -2.171 -0.299 ----- -6.059 11.367 -1.066 RESID 25 (Q): -4.454 -0.124 ----- -2.273 -1.333 -0.298 RESID 26 (L): -3.065 -0.392 ----- -1.336 -4.106 -0.737 RESID 28 (S): 0.373 -0.790 ----- -2.862 -6.163 -0.651 RESID 29 (D): -2.948 -0.104 ----- -4.799 -1.131 -1.533 RESID 30 (V): 1.018 0.116 ----- -3.961 -2.976 -0.148 RESID 31 (G): 1.333 ----- ----- -2.650 ----- 0.661 RESID 32 (K): 0.504 0.029 ----- -3.100 -2.903 0.330 RESID 33 (G): -2.486 ----- ----- -4.612 ----- 0.009 RESID 34 (K): -2.755 0.172 ----- -4.329 -3.133 -0.065 RESID 35 (A): 1.471 -0.846 ----- -1.874 -4.493 0.362 RESID 36 (S): -1.778 -0.558 ----- -4.890 -3.358 -0.605 RESID 37 (F): -1.236 0.211 ----- -6.332 -4.407 -0.309 RESID 38 (T): 1.817 -0.990 ----- 1.004 -64.869 1.233 RESID 39 (R): 4.868 -0.780 ----- -4.442 -2.657 -0.609 RESID 40 (Y): -3.645 0.098 ----- -2.254 -3.558 -0.089 RESID 41 (Y): -1.676 0.505 ----- -5.796 -4.249 0.500 RESID 42 (Y): 5.169 -1.207 ----- 0.988 -2.595 2.435 RESID 43 (N): 9.357 -1.009 ----- -3.918 -6.556 -1.259 RESID 44 (E): 3.016 -0.529 ----- -1.506 -3.837 0.254 RESID 45 (E): -0.231 -0.169 ----- -1.882 -2.746 -1.114 RESID 46 (S): -0.341 -0.120 ----- -4.551 -1.893 -0.877 RESID 47 (G): 1.791 ----- ----- -2.845 ----- 0.641 RESID 48 (K): -2.471 -0.419 ----- -3.040 -3.578 -0.971 RESID 49 (C): -0.458 -0.290 ----- -1.736 15.073 -0.232 RESID 50 (E): -0.731 0.029 ----- -3.825 -1.871 -0.391 RESID 51 (T): -2.848 -0.129 ----- -2.831 -62.373 -0.171 RESID 52 (F): -4.029 -0.167 ----- -3.607 -5.231 0.314 RESID 53 (I): -1.315 -0.337 ----- -4.142 -6.451 0.908 RESID 54 (Y): 0.278 -0.017 ----- -4.857 -3.140 -0.299 RESID 55 (G): 1.025 ----- ----- -1.481 ----- 0.925 RESID 56 (G): -2.440 ----- ----- -2.927 ----- 0.839 RESID 57 (V): -6.286 0.287 ----- -4.641 0.031 -0.353 RESID 58 (G): -2.988 ----- ----- -2.499 ----- 0.450 RESID 59 (G): 3.010 ----- ----- -3.501 ----- 1.016 RESID 60 (N): 2.172 0.394 ----- -4.572 -1.379 0.904 RESID 61 (S): -5.324 -0.010 ----- -3.055 -2.057 -0.601 RESID 62 (N): 7.062 0.835 ----- -5.184 -6.218 0.111 RESID 63 (N): 1.029 -0.311 ----- -2.434 -3.972 -1.003 RESID 64 (F): 0.673 0.008 -4.183 -3.749 -3.557 1.197 RESID 65 (L): -2.043 -0.206 ----- -0.041 -1.430 2.224 RESID 66 (T): -6.156 0.499 ----- -7.276 -59.312 -0.980 RESID 67 (K): -0.331 -0.038 ----- -1.877 -4.005 -0.238 RESID 68 (E): -0.437 -0.749 ----- 0.451 -4.893 0.411 RESID 69 (D): -1.025 0.050 ----- -2.401 -1.447 -0.575 RESID 70 (C): 2.083 -0.180 ----- -3.428 12.205 -0.887 RESID 71 (C): 1.659 -0.869 ----- -2.502 12.972 0.661 RESID 72 (R): -3.203 -0.735 ----- -0.700 -3.954 -0.422 RESID 73 (E): -5.389 -0.154 ----- -3.045 -1.681 -1.383 RESID 74 (C): -4.996 0.351 ----- -7.761 14.012 -0.334 RESID 75 (A): -3.110 0.256 ----- -4.753 -0.622 -0.478 RESID 76 (Q): 2.054 0.098 ----- -4.412 -2.675 0.357 RESID 77 (G): 3.669 ----- ----- -2.857 ----- 0.098 RESID 78 (S): 2.172 -0.177 ----- -3.278 -3.135 -0.310 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 56 Average Difference: 0.371 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 64 Average Difference: 0.156 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 4.183 ppm Count: 1 Average Difference: 4.183 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.696 ppm Count: 56 Average Difference: 3.231 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 16.459 ppm Count: 48 Average Difference: 5.218 +/- 15.775 ppm DATA CS_STAT_INFO HN RMS: 0.813 ppm Count: 56 Average Difference: 0.045 +/- 0.819 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 121.514 2.623 RESID 22 (K): HA 3.940 3.940 4.158 -0.218 RESID 22 (K): CA 55.888 55.888 58.353 -2.465 RESID 22 (K): CB 29.130 29.130 32.588 -3.458 RESID 22 (K): H 8.427 8.427 8.523 -0.096 RESID 23 (K): N 117.027 117.027 117.591 -0.564 RESID 23 (K): HA 3.901 3.901 4.185 -0.284 RESID 23 (K): CA 55.805 55.805 57.771 -1.966 RESID 23 (K): CB 29.212 29.212 32.029 -2.817 RESID 23 (K): H 8.330 8.330 8.229 0.101 RESID 24 (C): N 113.784 113.784 118.430 -4.646 RESID 24 (C): HA 4.373 4.373 4.732 -0.359 RESID 24 (C): CA 53.140 53.140 57.377 -4.237 RESID 24 (C): CB 37.298 37.298 27.255 10.043 RESID 24 (C): H 7.202 7.202 7.732 -0.530 RESID 25 (Q): N 113.006 113.006 118.348 -5.342 RESID 25 (Q): HA 4.425 4.425 4.653 -0.228 RESID 25 (Q): CA 52.378 52.378 54.900 -2.522 RESID 25 (Q): CB 27.346 27.346 29.088 -1.742 RESID 25 (Q): H 7.530 7.530 7.882 -0.352 RESID 26 (L): N 120.822 120.822 123.510 -2.688 RESID 26 (L): HA 4.418 4.418 4.872 -0.454 RESID 26 (L): CA 50.351 50.351 51.733 -1.382 RESID 26 (L): CB 38.607 38.607 41.504 -2.897 RESID 26 (L): H 7.077 7.077 8.441 -1.364 RESID 28 (S): N 113.519 113.519 115.658 -2.139 RESID 28 (S): HA 3.432 3.432 4.501 -1.069 RESID 28 (S): CA 55.055 55.055 56.994 -1.939 RESID 28 (S): CB 58.928 58.928 65.468 -6.540 RESID 28 (S): H 7.568 7.568 7.180 0.388 RESID 29 (D): N 120.321 120.321 119.471 0.850 RESID 29 (D): HA 4.768 4.768 4.458 0.310 RESID 29 (D): CA 49.670 49.670 55.120 -5.450 RESID 29 (D): CB 40.770 40.770 41.507 -0.737 RESID 29 (D): H 7.094 7.094 8.638 -1.544 RESID 30 (V): N 123.324 123.324 122.989 0.335 RESID 30 (V): HA 4.396 4.396 4.331 0.065 RESID 30 (V): CA 61.053 61.053 61.415 -0.362 RESID 30 (V): CB 29.280 29.280 33.921 -4.641 RESID 30 (V): H 8.334 8.334 8.458 -0.124 RESID 31 (G): N 107.906 107.906 108.588 -0.682 RESID 31 (G): CA 42.595 42.595 44.623 -2.028 RESID 31 (G): H 8.630 8.630 7.630 1.000 RESID 32 (K): N 121.083 121.083 119.526 1.557 RESID 32 (K): HA 4.486 4.486 4.299 0.187 RESID 32 (K): CA 51.744 51.744 56.584 -4.840 RESID 32 (K): CB 31.728 31.728 33.352 -1.624 RESID 32 (K): H 8.681 8.681 8.479 0.202 RESID 33 (G): N 106.479 106.479 108.800 -2.321 RESID 33 (G): CA 40.993 40.993 45.106 -4.113 RESID 33 (G): H 8.197 8.197 7.960 0.237 RESID 34 (K): N 115.872 115.872 120.737 -4.865 RESID 34 (K): HA 4.435 4.435 4.134 0.301 RESID 34 (K): CA 52.244 52.244 56.457 -4.213 RESID 34 (K): CB 29.671 29.671 31.930 -2.259 RESID 34 (K): H 8.133 8.133 8.537 -0.404 RESID 35 (A): N 123.180 123.180 123.870 -0.690 RESID 35 (A): HA 3.835 3.835 4.541 -0.706 RESID 35 (A): CA 49.386 49.386 50.967 -1.581 RESID 35 (A): CB 16.399 16.399 17.803 -1.405 RESID 35 (A): H 7.783 7.783 7.198 0.585 RESID 36 (S): N 112.188 112.188 118.295 -6.107 RESID 36 (S): HA 3.957 3.957 4.455 -0.498 RESID 36 (S): CA 53.537 53.537 59.467 -5.930 RESID 36 (S): CB 59.837 59.837 61.846 -2.009 RESID 36 (S): H 7.715 7.715 7.877 -0.162 RESID 37 (F): N 121.398 121.398 126.447 -5.049 RESID 37 (F): HA 4.791 4.791 4.861 -0.070 RESID 37 (F): CA 52.740 52.740 57.223 -4.483 RESID 37 (F): CB 36.843 36.843 43.765 -6.922 RESID 37 (F): H 8.173 8.173 8.753 -0.580 RESID 38 (T): N 120.956 120.956 117.515 3.441 RESID 38 (T): HA 4.304 4.304 5.014 -0.710 RESID 38 (T): CA 61.451 61.451 61.089 0.362 RESID 38 (T): CB 4.676 4.676 69.231 -64.555 RESID 38 (T): H 9.024 9.024 7.381 1.643 RESID 39 (R): N 130.390 130.390 125.500 4.890 RESID 39 (R): HA 4.558 4.558 4.902 -0.344 RESID 39 (R): CA 48.684 48.684 53.944 -5.260 RESID 39 (R): CB 31.460 31.460 34.522 -3.062 RESID 39 (R): H 8.537 8.537 8.981 -0.444 RESID 40 (Y): N 115.573 115.573 118.481 -2.908 RESID 40 (Y): HA 5.570 5.570 5.418 0.152 RESID 40 (Y): CA 54.190 54.190 57.170 -2.980 RESID 40 (Y): CB 39.023 39.023 40.578 -1.556 RESID 40 (Y): H 8.835 8.835 9.095 -0.260 RESID 41 (Y): N 121.351 121.351 121.538 -0.187 RESID 41 (Y): HA 5.035 5.035 5.390 -0.355 RESID 41 (Y): CA 51.929 51.929 54.645 -2.716 RESID 41 (Y): CB 38.745 38.745 41.828 -3.083 RESID 41 (Y): H 9.739 9.739 9.238 0.501 RESID 42 (Y): N 124.575 124.575 122.671 1.904 RESID 42 (Y): HA 4.213 4.213 5.031 -0.818 RESID 42 (Y): CA 55.942 55.942 56.846 -0.904 RESID 42 (Y): CB 36.688 36.688 42.114 -5.426 RESID 42 (Y): H 10.197 10.197 8.754 1.443 RESID 43 (N): N 126.065 126.065 119.729 6.336 RESID 43 (N): HA 4.400 4.400 5.457 -1.057 RESID 43 (N): CA 47.920 47.920 51.734 -3.814 RESID 43 (N): CB 35.394 35.394 41.904 -6.511 RESID 43 (N): H 7.641 7.641 8.121 -0.480 RESID 44 (E): N 124.387 124.387 122.903 1.484 RESID 44 (E): HA 3.683 3.683 4.255 -0.572 RESID 44 (E): CA 55.858 55.858 56.042 -0.184 RESID 44 (E): CB 26.774 26.774 30.901 -4.127 RESID 44 (E): H 8.585 8.585 8.354 0.231 RESID 45 (E): N 117.250 117.250 117.706 -0.456 RESID 45 (E): HA 3.924 3.924 4.076 -0.152 RESID 45 (E): CA 56.178 56.178 57.947 -1.769 RESID 45 (E): CB 26.521 26.521 29.282 -2.761 RESID 45 (E): H 7.850 7.850 8.952 -1.102 RESID 46 (S): N 111.371 111.371 111.265 0.106 RESID 46 (S): HA 4.326 4.326 4.478 -0.152 RESID 46 (S): CA 54.627 54.627 59.058 -4.431 RESID 46 (S): CB 62.220 62.220 64.484 -2.264 RESID 46 (S): H 7.144 7.144 7.923 -0.779 RESID 47 (G): N 112.897 112.897 110.638 2.259 RESID 47 (G): CA 43.013 43.013 45.565 -2.552 RESID 47 (G): H 8.324 8.324 7.448 0.876 RESID 48 (K): N 116.209 116.209 118.915 -2.706 RESID 48 (K): HA 4.563 4.563 4.639 -0.076 RESID 48 (K): CA 50.794 50.794 53.664 -2.870 RESID 48 (K): CB 32.796 32.796 35.855 -3.059 RESID 48 (K): H 7.152 7.152 7.885 -0.733 RESID 49 (C): N 119.291 119.291 119.133 0.158 RESID 49 (C): HA 5.230 5.230 5.021 0.209 RESID 49 (C): CA 55.771 55.771 57.431 -1.660 RESID 49 (C): CB 44.705 44.705 30.415 14.290 RESID 49 (C): H 8.517 8.517 8.460 0.057 RESID 50 (E): N 126.203 126.203 122.087 4.116 RESID 50 (E): HA 4.699 4.699 4.828 -0.129 RESID 50 (E): CA 51.712 51.712 55.011 -3.299 RESID 50 (E): CB 30.507 30.507 34.285 -3.778 RESID 50 (E): H 8.965 8.965 8.711 0.254 RESID 51 (T): N 108.918 108.918 111.770 -2.852 RESID 51 (T): HA 5.064 5.064 5.472 -0.408 RESID 51 (T): CA 57.801 57.801 60.346 -2.545 RESID 51 (T): CB 7.717 7.717 70.785 -63.068 RESID 51 (T): H 8.070 8.070 8.390 -0.320 RESID 52 (F): N 119.261 119.261 122.431 -3.170 RESID 52 (F): HA 4.746 4.746 4.909 -0.163 RESID 52 (F): CA 52.941 52.941 56.435 -3.494 RESID 52 (F): CB 38.104 38.104 43.715 -5.611 RESID 52 (F): H 9.144 9.144 8.950 0.194 RESID 53 (I): N 119.982 119.982 121.623 -1.641 RESID 53 (I): HA 4.428 4.428 3.994 0.434 RESID 53 (I): CA 55.916 55.916 61.365 -5.449 RESID 53 (I): CB 33.583 33.583 37.156 -3.573 RESID 53 (I): H 8.067 8.067 6.947 1.120 RESID 54 (Y): N 127.803 127.803 127.008 0.795 RESID 54 (Y): HA 4.940 4.940 5.285 -0.345 RESID 54 (Y): CA 51.542 51.542 56.260 -4.718 RESID 54 (Y): CB 39.425 39.425 43.370 -3.945 RESID 54 (Y): H 9.047 9.047 8.892 0.155 RESID 55 (G): N 113.856 113.856 108.695 5.161 RESID 55 (G): CA 43.424 43.424 44.495 -1.071 RESID 55 (G): H 8.849 8.849 8.009 0.840 RESID 56 (G): N 111.910 111.910 105.581 6.329 RESID 56 (G): CA 42.714 42.714 45.531 -2.817 RESID 56 (G): H 8.904 8.904 8.263 0.641 RESID 57 (V): N 119.311 119.311 119.475 -0.164 RESID 57 (V): HA 4.290 4.290 4.541 -0.251 RESID 57 (V): CA 58.086 58.086 58.982 -0.896 RESID 57 (V): CB 32.263 32.263 33.850 -1.587 RESID 57 (V): H 7.603 7.603 7.775 -0.172 RESID 58 (G): N 111.807 111.807 113.231 -1.424 RESID 58 (G): CA 42.686 42.686 45.183 -2.497 RESID 58 (G): H 8.897 8.897 8.680 0.217 RESID 59 (G): N 114.314 114.314 109.933 4.381 RESID 59 (G): CA 40.873 40.873 44.321 -3.448 RESID 59 (G): H 9.338 9.338 7.971 1.367 RESID 60 (N): N 120.029 120.029 119.187 0.842 RESID 60 (N): HA 4.853 4.853 4.845 0.008 RESID 60 (N): CA 48.714 48.714 52.574 -3.860 RESID 60 (N): CB 37.573 37.573 39.067 -1.494 RESID 60 (N): H 9.177 9.177 8.626 0.551 RESID 61 (S): N 108.169 108.169 113.666 -5.497 RESID 61 (S): HA 4.144 4.144 4.229 -0.085 RESID 61 (S): CA 56.686 56.686 58.738 -2.052 RESID 61 (S): CB 60.555 60.555 63.424 -2.869 RESID 61 (S): H 7.739 7.739 8.430 -0.691 RESID 62 (N): N 124.858 124.858 122.097 2.761 RESID 62 (N): HA 4.670 4.670 4.743 -0.073 RESID 62 (N): CA 48.046 48.046 54.430 -6.384 RESID 62 (N): CB 32.231 32.231 38.973 -6.742 RESID 62 (N): H 8.174 8.174 8.912 -0.738 RESID 63 (N): N 117.575 117.575 120.040 -2.465 RESID 63 (N): HA 4.656 4.656 4.873 -0.217 RESID 63 (N): CA 50.500 50.500 54.517 -4.017 RESID 63 (N): CB 36.120 36.120 37.926 -1.806 RESID 63 (N): H 6.198 6.198 7.543 -1.345 RESID 64 (F): N 123.416 123.416 124.115 -0.699 RESID 64 (F): HA 4.930 4.930 4.820 0.110 RESID 64 (F): C 171.129 171.129 176.077 -4.948 RESID 64 (F): CA 53.136 53.136 57.308 -4.172 RESID 64 (F): CB 40.065 40.065 43.482 -3.417 RESID 64 (F): H 9.770 9.770 9.175 0.595 RESID 65 (L): N 121.524 121.524 122.367 -0.843 RESID 65 (L): HA 4.135 4.135 4.515 -0.380 RESID 65 (L): CA 54.741 54.741 56.986 -2.245 RESID 65 (L): CB 39.887 39.887 41.511 -1.624 RESID 65 (L): H 9.741 9.741 8.745 0.996 RESID 66 (T): N 102.391 102.391 113.216 -10.825 RESID 66 (T): HA 4.498 4.498 4.355 0.143 RESID 66 (T): CA 55.536 55.536 62.358 -6.822 RESID 66 (T): CB 9.357 9.357 69.703 -60.346 RESID 66 (T): H 7.102 7.102 8.157 -1.055 RESID 67 (K): N 124.404 124.404 118.382 6.022 RESID 67 (K): HA 4.355 4.355 4.207 0.148 RESID 67 (K): CA 55.819 55.819 57.390 -1.571 RESID 67 (K): CB 29.013 29.013 33.170 -4.157 RESID 67 (K): H 8.097 8.097 8.613 -0.516 RESID 68 (E): N 117.327 117.327 121.041 -3.714 RESID 68 (E): HA 3.618 3.618 3.978 -0.360 RESID 68 (E): CA 57.554 57.554 59.373 -1.819 RESID 68 (E): CB 25.710 25.710 29.404 -3.694 RESID 68 (E): H 8.549 8.549 8.671 -0.122 RESID 69 (D): N 119.744 119.744 119.212 0.532 RESID 69 (D): HA 4.144 4.144 4.235 -0.091 RESID 69 (D): CA 54.546 54.546 56.525 -1.979 RESID 69 (D): CB 38.443 38.443 40.015 -1.572 RESID 69 (D): H 7.724 7.724 8.164 -0.440 RESID 70 (C): N 118.793 118.793 118.664 0.129 RESID 70 (C): HA 3.826 3.826 4.317 -0.491 RESID 70 (C): CA 55.949 55.949 60.845 -4.896 RESID 70 (C): CB 39.155 39.155 27.314 11.841 RESID 70 (C): H 6.678 6.678 7.876 -1.198 RESID 71 (C): N 120.522 120.522 118.250 2.272 RESID 71 (C): HA 3.808 3.808 4.405 -0.597 RESID 71 (C): CA 55.951 55.951 58.116 -2.165 RESID 71 (C): CB 39.102 39.102 26.613 12.489 RESID 71 (C): H 8.875 8.875 8.015 0.860 RESID 72 (R): N 120.053 120.053 121.749 -1.696 RESID 72 (R): HA 3.728 3.728 4.453 -0.725 RESID 72 (R): CA 56.512 56.512 56.916 -0.404 RESID 72 (R): CB 27.263 27.263 31.591 -4.328 RESID 72 (R): H 8.071 8.071 8.065 0.006 RESID 73 (E): N 115.344 115.344 119.272 -3.928 RESID 73 (E): HA 4.031 4.031 4.280 -0.249 RESID 73 (E): CA 55.948 55.948 58.331 -2.383 RESID 73 (E): CB 28.275 28.275 29.723 -1.448 RESID 73 (E): H 7.316 7.316 8.448 -1.132 RESID 74 (C): N 111.421 111.421 117.947 -6.526 RESID 74 (C): HA 4.724 4.724 4.525 0.199 RESID 74 (C): CA 50.923 50.923 59.474 -8.551 RESID 74 (C): CB 39.997 39.997 26.251 13.746 RESID 74 (C): H 7.791 7.791 8.273 -0.482 RESID 75 (A): N 121.347 121.347 122.652 -1.305 RESID 75 (A): HA 4.172 4.172 3.822 0.350 RESID 75 (A): CA 50.210 50.210 54.539 -4.329 RESID 75 (A): CB 17.833 17.833 18.150 -0.317 RESID 75 (A): H 7.867 7.867 8.303 -0.436 RESID 76 (Q): N 119.667 119.667 117.281 2.386 RESID 76 (Q): HA 4.194 4.194 4.234 -0.041 RESID 76 (Q): CA 52.706 52.706 56.288 -3.582 RESID 76 (Q): CB 25.658 25.658 28.531 -2.873 RESID 76 (Q): H 8.365 8.365 8.072 0.293 RESID 77 (G): N 108.916 108.916 108.421 0.495 RESID 77 (G): CA 42.555 42.555 45.406 -2.851 RESID 77 (G): H 8.144 8.144 8.034 0.110 RESID 78 (S): N 115.911 115.911 116.585 -0.674 RESID 78 (S): HA 4.324 4.324 4.341 -0.017 RESID 78 (S): CA 55.529 55.529 59.426 -3.897 RESID 78 (S): CB 61.064 61.064 63.559 -2.495 RESID 78 (S): H 7.891 7.891 8.422 -0.531 N HA C CA CB H RESID 23 (K): -0.564 -0.284 ----- -1.966 -2.817 0.101 RESID 24 (C): -4.646 -0.359 ----- -4.237 10.043 -0.530 RESID 25 (Q): -5.342 -0.228 ----- -2.522 -1.742 -0.352 RESID 26 (L): -2.688 -0.454 ----- -1.382 -2.897 -1.364 RESID 28 (S): -2.139 -1.069 ----- -1.939 -6.540 0.388 RESID 29 (D): 0.850 0.310 ----- -5.450 -0.737 -1.544 RESID 30 (V): 0.335 0.065 ----- -0.362 -4.641 -0.124 RESID 31 (G): -0.682 ----- ----- -2.028 ----- 1.000 RESID 32 (K): 1.557 0.187 ----- -4.840 -1.624 0.202 RESID 33 (G): -2.321 ----- ----- -4.113 ----- 0.237 RESID 34 (K): -4.865 0.301 ----- -4.213 -2.259 -0.404 RESID 35 (A): -0.690 -0.706 ----- -1.581 -1.405 0.585 RESID 36 (S): -6.107 -0.498 ----- -5.930 -2.009 -0.162 RESID 37 (F): -5.049 -0.070 ----- -4.483 -6.922 -0.580 RESID 38 (T): 3.441 -0.710 ----- 0.362 -64.555 1.643 RESID 39 (R): 4.890 -0.344 ----- -5.260 -3.062 -0.444 RESID 40 (Y): -2.908 0.152 ----- -2.980 -1.556 -0.260 RESID 41 (Y): -0.187 -0.355 ----- -2.716 -3.083 0.501 RESID 42 (Y): 1.904 -0.818 ----- -0.904 -5.426 1.443 RESID 43 (N): 6.336 -1.057 ----- -3.814 -6.511 -0.480 RESID 44 (E): 1.484 -0.572 ----- -0.184 -4.127 0.231 RESID 45 (E): -0.456 -0.152 ----- -1.769 -2.761 -1.102 RESID 46 (S): 0.106 -0.152 ----- -4.431 -2.264 -0.779 RESID 47 (G): 2.259 ----- ----- -2.552 ----- 0.876 RESID 48 (K): -2.706 -0.076 ----- -2.870 -3.059 -0.733 RESID 49 (C): 0.158 0.209 ----- -1.660 14.290 0.057 RESID 50 (E): 4.116 -0.129 ----- -3.299 -3.778 0.254 RESID 51 (T): -2.852 -0.408 ----- -2.545 -63.068 -0.320 RESID 52 (F): -3.170 -0.163 ----- -3.494 -5.611 0.194 RESID 53 (I): -1.641 0.434 ----- -5.449 -3.573 1.120 RESID 54 (Y): 0.795 -0.345 ----- -4.718 -3.945 0.155 RESID 55 (G): 5.161 ----- ----- -1.071 ----- 0.840 RESID 56 (G): 6.329 ----- ----- -2.817 ----- 0.641 RESID 57 (V): -0.164 -0.251 ----- -0.896 -1.587 -0.172 RESID 58 (G): -1.424 ----- ----- -2.497 ----- 0.217 RESID 59 (G): 4.381 ----- ----- -3.448 ----- 1.367 RESID 60 (N): 0.842 0.008 ----- -3.860 -1.494 0.551 RESID 61 (S): -5.497 -0.085 ----- -2.052 -2.869 -0.691 RESID 62 (N): 2.761 -0.073 ----- -6.384 -6.742 -0.738 RESID 63 (N): -2.465 -0.217 ----- -4.017 -1.806 -1.345 RESID 64 (F): -0.699 0.110 -4.948 -4.172 -3.417 0.595 RESID 65 (L): -0.843 -0.380 ----- -2.245 -1.624 0.996 RESID 66 (T): -10.825 0.143 ----- -6.822 -60.346 -1.055 RESID 67 (K): 6.022 0.148 ----- -1.571 -4.157 -0.516 RESID 68 (E): -3.714 -0.360 ----- -1.819 -3.694 -0.122 RESID 69 (D): 0.532 -0.091 ----- -1.979 -1.572 -0.440 RESID 70 (C): 0.129 -0.491 ----- -4.896 11.841 -1.198 RESID 71 (C): 2.272 -0.597 ----- -2.165 12.489 0.860 RESID 72 (R): -1.696 -0.725 ----- -0.404 -4.328 0.006 RESID 73 (E): -3.928 -0.249 ----- -2.383 -1.448 -1.132 RESID 74 (C): -6.526 0.199 ----- -8.551 13.746 -0.482 RESID 75 (A): -1.305 0.350 ----- -4.329 -0.317 -0.436 RESID 76 (Q): 2.386 -0.041 ----- -3.582 -2.873 0.293 RESID 77 (G): 0.495 ----- ----- -2.851 ----- 0.110 RESID 78 (S): -0.674 -0.017 ----- -3.897 -2.495 -0.531 DATA CS_STAT_INFO N RMS: 3.490 ppm Count: 56 Average Difference: 0.475 +/- 3.488 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 64 Average Difference: 0.200 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 4.948 ppm Count: 1 Average Difference: 4.948 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.576 ppm Count: 56 Average Difference: 3.116 +/- 1.770 ppm DATA CS_STAT_INFO CB RMS: 16.511 ppm Count: 48 Average Difference: 5.246 +/- 15.822 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 56 Average Difference: 0.048 +/- 0.742 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 119.635 4.502 RESID 22 (K): HA 3.940 3.940 4.026 -0.086 RESID 22 (K): CA 55.888 55.888 57.432 -1.544 RESID 22 (K): CB 29.130 29.130 31.888 -2.758 RESID 22 (K): H 8.427 8.427 8.620 -0.193 RESID 23 (K): N 117.027 117.027 119.225 -2.198 RESID 23 (K): HA 3.901 3.901 4.344 -0.443 RESID 23 (K): CA 55.805 55.805 57.001 -1.196 RESID 23 (K): CB 29.212 29.212 31.064 -1.852 RESID 23 (K): H 8.330 8.330 8.456 -0.126 RESID 24 (C): N 113.784 113.784 117.165 -3.381 RESID 24 (C): HA 4.373 4.373 5.333 -0.960 RESID 24 (C): CA 53.140 53.140 57.539 -4.399 RESID 24 (C): CB 37.298 37.298 30.172 7.126 RESID 24 (C): H 7.202 7.202 8.465 -1.263 RESID 25 (Q): N 113.006 113.006 120.392 -7.386 RESID 25 (Q): HA 4.425 4.425 4.673 -0.248 RESID 25 (Q): CA 52.378 52.378 54.792 -2.414 RESID 25 (Q): CB 27.346 27.346 28.860 -1.514 RESID 25 (Q): H 7.530 7.530 7.635 -0.105 RESID 26 (L): N 120.822 120.822 122.437 -1.615 RESID 26 (L): HA 4.418 4.418 4.843 -0.425 RESID 26 (L): CA 50.351 50.351 51.799 -1.448 RESID 26 (L): CB 38.607 38.607 41.109 -2.502 RESID 26 (L): H 7.077 7.077 8.530 -1.453 RESID 28 (S): N 113.519 113.519 114.212 -0.693 RESID 28 (S): HA 3.432 3.432 4.144 -0.712 RESID 28 (S): CA 55.055 55.055 58.344 -3.289 RESID 28 (S): CB 58.928 58.928 63.527 -4.599 RESID 28 (S): H 7.568 7.568 7.913 -0.345 RESID 29 (D): N 120.321 120.321 126.671 -6.350 RESID 29 (D): HA 4.768 4.768 4.767 0.001 RESID 29 (D): CA 49.670 49.670 53.345 -3.675 RESID 29 (D): CB 40.770 40.770 43.134 -2.364 RESID 29 (D): H 7.094 7.094 8.518 -1.424 RESID 30 (V): N 123.324 123.324 126.890 -3.566 RESID 30 (V): HA 4.396 4.396 3.699 0.697 RESID 30 (V): CA 61.053 61.053 63.599 -2.546 RESID 30 (V): CB 29.280 29.280 32.321 -3.041 RESID 30 (V): H 8.334 8.334 8.606 -0.272 RESID 31 (G): N 107.906 107.906 107.337 0.569 RESID 31 (G): CA 42.595 42.595 45.185 -2.590 RESID 31 (G): H 8.630 8.630 7.592 1.038 RESID 32 (K): N 121.083 121.083 119.816 1.267 RESID 32 (K): HA 4.486 4.486 4.492 -0.006 RESID 32 (K): CA 51.744 51.744 55.496 -3.752 RESID 32 (K): CB 31.728 31.728 34.036 -2.308 RESID 32 (K): H 8.681 8.681 8.482 0.199 RESID 33 (G): N 106.479 106.479 107.611 -1.132 RESID 33 (G): CA 40.993 40.993 44.394 -3.401 RESID 33 (G): H 8.197 8.197 8.190 0.007 RESID 34 (K): N 115.872 115.872 121.062 -5.190 RESID 34 (K): HA 4.435 4.435 4.321 0.115 RESID 34 (K): CA 52.244 52.244 56.213 -3.969 RESID 34 (K): CB 29.671 29.671 32.675 -3.004 RESID 34 (K): H 8.133 8.133 8.493 -0.360 RESID 35 (A): N 123.180 123.180 122.141 1.039 RESID 35 (A): HA 3.835 3.835 4.572 -0.737 RESID 35 (A): CA 49.386 49.386 51.211 -1.825 RESID 35 (A): CB 16.399 16.399 20.043 -3.644 RESID 35 (A): H 7.783 7.783 7.600 0.183 RESID 36 (S): N 112.188 112.188 115.032 -2.844 RESID 36 (S): HA 3.957 3.957 4.612 -0.655 RESID 36 (S): CA 53.537 53.537 57.668 -4.131 RESID 36 (S): CB 59.837 59.837 63.714 -3.877 RESID 36 (S): H 7.715 7.715 8.377 -0.662 RESID 37 (F): N 121.398 121.398 125.050 -3.652 RESID 37 (F): HA 4.791 4.791 4.992 -0.201 RESID 37 (F): CA 52.740 52.740 57.348 -4.608 RESID 37 (F): CB 36.843 36.843 43.174 -6.331 RESID 37 (F): H 8.173 8.173 8.893 -0.720 RESID 38 (T): N 120.956 120.956 118.013 2.943 RESID 38 (T): HA 4.304 4.304 4.928 -0.624 RESID 38 (T): CA 61.451 61.451 60.564 0.887 RESID 38 (T): CB 4.676 4.676 69.389 -64.713 RESID 38 (T): H 9.024 9.024 7.289 1.735 RESID 39 (R): N 130.390 130.390 126.967 3.423 RESID 39 (R): HA 4.558 4.558 5.085 -0.527 RESID 39 (R): CA 48.684 48.684 53.623 -4.939 RESID 39 (R): CB 31.460 31.460 32.809 -1.349 RESID 39 (R): H 8.537 8.537 9.024 -0.487 RESID 40 (Y): N 115.573 115.573 125.613 -10.040 RESID 40 (Y): HA 5.570 5.570 5.010 0.560 RESID 40 (Y): CA 54.190 54.190 56.624 -2.434 RESID 40 (Y): CB 39.023 39.023 40.321 -1.298 RESID 40 (Y): H 8.835 8.835 8.618 0.217 RESID 41 (Y): N 121.351 121.351 126.039 -4.688 RESID 41 (Y): HA 5.035 5.035 4.840 0.195 RESID 41 (Y): CA 51.929 51.929 57.686 -5.757 RESID 41 (Y): CB 38.745 38.745 43.186 -4.441 RESID 41 (Y): H 9.739 9.739 9.150 0.589 RESID 42 (Y): N 124.575 124.575 123.527 1.048 RESID 42 (Y): HA 4.213 4.213 4.914 -0.701 RESID 42 (Y): CA 55.942 55.942 57.992 -2.050 RESID 42 (Y): CB 36.688 36.688 40.023 -3.335 RESID 42 (Y): H 10.197 10.197 8.462 1.735 RESID 43 (N): N 126.065 126.065 120.565 5.500 RESID 43 (N): HA 4.400 4.400 4.831 -0.431 RESID 43 (N): CA 47.920 47.920 51.699 -3.779 RESID 43 (N): CB 35.394 35.394 41.519 -6.125 RESID 43 (N): H 7.641 7.641 8.257 -0.616 RESID 44 (E): N 124.387 124.387 120.532 3.855 RESID 44 (E): HA 3.683 3.683 4.116 -0.433 RESID 44 (E): CA 55.858 55.858 56.464 -0.606 RESID 44 (E): CB 26.774 26.774 30.539 -3.765 RESID 44 (E): H 8.585 8.585 8.580 0.005 RESID 45 (E): N 117.250 117.250 116.820 0.430 RESID 45 (E): HA 3.924 3.924 4.062 -0.138 RESID 45 (E): CA 56.178 56.178 58.028 -1.850 RESID 45 (E): CB 26.521 26.521 28.703 -2.182 RESID 45 (E): H 7.850 7.850 9.022 -1.172 RESID 46 (S): N 111.371 111.371 112.091 -0.720 RESID 46 (S): HA 4.326 4.326 4.449 -0.123 RESID 46 (S): CA 54.627 54.627 58.941 -4.314 RESID 46 (S): CB 62.220 62.220 64.272 -2.051 RESID 46 (S): H 7.144 7.144 7.890 -0.746 RESID 47 (G): N 112.897 112.897 110.448 2.449 RESID 47 (G): CA 43.013 43.013 45.711 -2.698 RESID 47 (G): H 8.324 8.324 7.397 0.927 RESID 48 (K): N 116.209 116.209 118.725 -2.516 RESID 48 (K): HA 4.563 4.563 4.813 -0.250 RESID 48 (K): CA 50.794 50.794 54.185 -3.391 RESID 48 (K): CB 32.796 32.796 37.182 -4.386 RESID 48 (K): H 7.152 7.152 7.826 -0.674 RESID 49 (C): N 119.291 119.291 119.988 -0.697 RESID 49 (C): HA 5.230 5.230 5.319 -0.089 RESID 49 (C): CA 55.771 55.771 57.823 -2.052 RESID 49 (C): CB 44.705 44.705 29.313 15.392 RESID 49 (C): H 8.517 8.517 8.609 -0.092 RESID 50 (E): N 126.203 126.203 125.954 0.249 RESID 50 (E): HA 4.699 4.699 4.612 0.087 RESID 50 (E): CA 51.712 51.712 55.585 -3.873 RESID 50 (E): CB 30.507 30.507 32.065 -1.558 RESID 50 (E): H 8.965 8.965 9.062 -0.097 RESID 51 (T): N 108.918 108.918 111.388 -2.470 RESID 51 (T): HA 5.064 5.064 4.886 0.177 RESID 51 (T): CA 57.801 57.801 60.014 -2.213 RESID 51 (T): CB 7.717 7.717 70.293 -62.575 RESID 51 (T): H 8.070 8.070 7.997 0.073 RESID 52 (F): N 119.261 119.261 122.397 -3.136 RESID 52 (F): HA 4.746 4.746 4.887 -0.141 RESID 52 (F): CA 52.941 52.941 56.089 -3.148 RESID 52 (F): CB 38.104 38.104 41.933 -3.829 RESID 52 (F): H 9.144 9.144 8.624 0.520 RESID 53 (I): N 119.982 119.982 121.682 -1.700 RESID 53 (I): HA 4.428 4.428 4.508 -0.080 RESID 53 (I): CA 55.916 55.916 62.257 -6.341 RESID 53 (I): CB 33.583 33.583 38.075 -4.492 RESID 53 (I): H 8.067 8.067 8.757 -0.690 RESID 54 (Y): N 127.803 127.803 126.968 0.835 RESID 54 (Y): HA 4.940 4.940 4.812 0.128 RESID 54 (Y): CA 51.542 51.542 57.080 -5.538 RESID 54 (Y): CB 39.425 39.425 42.900 -3.475 RESID 54 (Y): H 9.047 9.047 9.152 -0.105 RESID 55 (G): N 113.856 113.856 110.685 3.171 RESID 55 (G): CA 43.424 43.424 44.095 -0.671 RESID 55 (G): H 8.849 8.849 7.319 1.530 RESID 56 (G): N 111.910 111.910 108.140 3.770 RESID 56 (G): CA 42.714 42.714 45.434 -2.720 RESID 56 (G): H 8.904 8.904 7.818 1.086 RESID 57 (V): N 119.311 119.311 121.928 -2.617 RESID 57 (V): HA 4.290 4.290 4.558 -0.268 RESID 57 (V): CA 58.086 58.086 61.643 -3.557 RESID 57 (V): CB 32.263 32.263 32.441 -0.178 RESID 57 (V): H 7.603 7.603 7.945 -0.342 RESID 58 (G): N 111.807 111.807 115.010 -3.203 RESID 58 (G): CA 42.686 42.686 43.456 -0.770 RESID 58 (G): H 8.897 8.897 8.379 0.518 RESID 59 (G): N 114.314 114.314 109.021 5.293 RESID 59 (G): CA 40.873 40.873 45.135 -4.262 RESID 59 (G): H 9.338 9.338 8.825 0.513 RESID 60 (N): N 120.029 120.029 122.780 -2.751 RESID 60 (N): HA 4.853 4.853 4.303 0.550 RESID 60 (N): CA 48.714 48.714 54.633 -5.919 RESID 60 (N): CB 37.573 37.573 37.712 -0.139 RESID 60 (N): H 9.177 9.177 8.309 0.868 RESID 61 (S): N 108.169 108.169 116.862 -8.693 RESID 61 (S): HA 4.144 4.144 4.181 -0.037 RESID 61 (S): CA 56.686 56.686 58.514 -1.828 RESID 61 (S): CB 60.555 60.555 63.146 -2.591 RESID 61 (S): H 7.739 7.739 8.555 -0.816 RESID 62 (N): N 124.858 124.858 122.283 2.575 RESID 62 (N): HA 4.670 4.670 4.430 0.240 RESID 62 (N): CA 48.046 48.046 52.231 -4.185 RESID 62 (N): CB 32.231 32.231 37.822 -5.591 RESID 62 (N): H 8.174 8.174 8.759 -0.585 RESID 63 (N): N 117.575 117.575 117.824 -0.249 RESID 63 (N): HA 4.656 4.656 4.038 0.618 RESID 63 (N): CA 50.500 50.500 53.744 -3.244 RESID 63 (N): CB 36.120 36.120 38.915 -2.795 RESID 63 (N): H 6.198 6.198 7.524 -1.326 RESID 64 (F): N 123.416 123.416 116.471 6.945 RESID 64 (F): HA 4.930 4.930 4.682 0.248 RESID 64 (F): C 171.129 171.129 175.502 -4.373 RESID 64 (F): CA 53.136 53.136 57.642 -4.506 RESID 64 (F): CB 40.065 40.065 43.154 -3.089 RESID 64 (F): H 9.770 9.770 7.950 1.820 RESID 65 (L): N 121.524 121.524 120.738 0.786 RESID 65 (L): HA 4.135 4.135 4.619 -0.484 RESID 65 (L): CA 54.741 54.741 56.916 -2.175 RESID 65 (L): CB 39.887 39.887 42.081 -2.194 RESID 65 (L): H 9.741 9.741 8.897 0.844 RESID 66 (T): N 102.391 102.391 111.414 -9.023 RESID 66 (T): HA 4.498 4.498 4.277 0.221 RESID 66 (T): CA 55.536 55.536 63.721 -8.185 RESID 66 (T): CB 9.357 9.357 69.367 -60.010 RESID 66 (T): H 7.102 7.102 7.612 -0.510 RESID 67 (K): N 124.404 124.404 117.806 6.598 RESID 67 (K): HA 4.355 4.355 4.336 0.019 RESID 67 (K): CA 55.819 55.819 57.748 -1.929 RESID 67 (K): CB 29.013 29.013 32.183 -3.170 RESID 67 (K): H 8.097 8.097 8.888 -0.791 RESID 68 (E): N 117.327 117.327 121.058 -3.731 RESID 68 (E): HA 3.618 3.618 4.007 -0.389 RESID 68 (E): CA 57.554 57.554 59.377 -1.823 RESID 68 (E): CB 25.710 25.710 29.264 -3.554 RESID 68 (E): H 8.549 8.549 8.708 -0.159 RESID 69 (D): N 119.744 119.744 118.908 0.836 RESID 69 (D): HA 4.144 4.144 4.268 -0.124 RESID 69 (D): CA 54.546 54.546 56.301 -1.755 RESID 69 (D): CB 38.443 38.443 39.672 -1.229 RESID 69 (D): H 7.724 7.724 8.601 -0.877 RESID 70 (C): N 118.793 118.793 117.314 1.479 RESID 70 (C): HA 3.826 3.826 4.213 -0.387 RESID 70 (C): CA 55.949 55.949 61.304 -5.355 RESID 70 (C): CB 39.155 39.155 26.023 13.132 RESID 70 (C): H 6.678 6.678 7.736 -1.058 RESID 71 (C): N 120.522 120.522 116.763 3.759 RESID 71 (C): HA 3.808 3.808 4.345 -0.537 RESID 71 (C): CA 55.951 55.951 59.989 -4.038 RESID 71 (C): CB 39.102 39.102 27.812 11.290 RESID 71 (C): H 8.875 8.875 8.488 0.387 RESID 72 (R): N 120.053 120.053 121.500 -1.447 RESID 72 (R): HA 3.728 3.728 3.785 -0.057 RESID 72 (R): CA 56.512 56.512 59.230 -2.718 RESID 72 (R): CB 27.263 27.263 29.537 -2.274 RESID 72 (R): H 8.071 8.071 8.356 -0.285 RESID 73 (E): N 115.344 115.344 118.308 -2.964 RESID 73 (E): HA 4.031 4.031 4.052 -0.021 RESID 73 (E): CA 55.948 55.948 59.736 -3.788 RESID 73 (E): CB 28.275 28.275 29.284 -1.009 RESID 73 (E): H 7.316 7.316 8.213 -0.897 RESID 74 (C): N 111.421 111.421 117.435 -6.014 RESID 74 (C): HA 4.724 4.724 4.246 0.478 RESID 74 (C): CA 50.923 50.923 59.270 -8.347 RESID 74 (C): CB 39.997 39.997 25.191 14.806 RESID 74 (C): H 7.791 7.791 7.781 0.010 RESID 75 (A): N 121.347 121.347 122.839 -1.492 RESID 75 (A): HA 4.172 4.172 4.126 0.046 RESID 75 (A): CA 50.210 50.210 54.406 -4.196 RESID 75 (A): CB 17.833 17.833 18.308 -0.475 RESID 75 (A): H 7.867 7.867 8.404 -0.537 RESID 76 (Q): N 119.667 119.667 117.214 2.453 RESID 76 (Q): HA 4.194 4.194 4.352 -0.158 RESID 76 (Q): CA 52.706 52.706 55.942 -3.236 RESID 76 (Q): CB 25.658 25.658 29.052 -3.393 RESID 76 (Q): H 8.365 8.365 7.901 0.464 RESID 77 (G): N 108.916 108.916 107.282 1.634 RESID 77 (G): CA 42.555 42.555 45.475 -2.920 RESID 77 (G): H 8.144 8.144 7.847 0.297 RESID 78 (S): N 115.911 115.911 115.999 -0.088 RESID 78 (S): HA 4.324 4.324 4.610 -0.286 RESID 78 (S): CA 55.529 55.529 57.878 -2.349 RESID 78 (S): CB 61.064 61.064 64.603 -3.539 RESID 78 (S): H 7.891 7.891 8.466 -0.575 N HA C CA CB H RESID 23 (K): -2.198 -0.443 ----- -1.196 -1.852 -0.126 RESID 24 (C): -3.381 -0.960 ----- -4.399 7.126 -1.263 RESID 25 (Q): -7.386 -0.248 ----- -2.414 -1.514 -0.105 RESID 26 (L): -1.615 -0.425 ----- -1.448 -2.502 -1.453 RESID 28 (S): -0.693 -0.712 ----- -3.289 -4.599 -0.345 RESID 29 (D): -6.350 0.001 ----- -3.675 -2.364 -1.424 RESID 30 (V): -3.566 0.697 ----- -2.546 -3.041 -0.272 RESID 31 (G): 0.569 ----- ----- -2.590 ----- 1.038 RESID 32 (K): 1.267 -0.006 ----- -3.752 -2.308 0.199 RESID 33 (G): -1.132 ----- ----- -3.401 ----- 0.007 RESID 34 (K): -5.190 0.115 ----- -3.969 -3.004 -0.360 RESID 35 (A): 1.039 -0.737 ----- -1.825 -3.644 0.183 RESID 36 (S): -2.844 -0.655 ----- -4.131 -3.877 -0.662 RESID 37 (F): -3.652 -0.201 ----- -4.608 -6.331 -0.720 RESID 38 (T): 2.943 -0.624 ----- 0.887 -64.713 1.735 RESID 39 (R): 3.423 -0.527 ----- -4.939 -1.349 -0.487 RESID 40 (Y): -10.040 0.560 ----- -2.434 -1.298 0.217 RESID 41 (Y): -4.688 0.195 ----- -5.757 -4.441 0.589 RESID 42 (Y): 1.048 -0.701 ----- -2.050 -3.335 1.735 RESID 43 (N): 5.500 -0.431 ----- -3.779 -6.125 -0.616 RESID 44 (E): 3.855 -0.433 ----- -0.606 -3.765 0.005 RESID 45 (E): 0.430 -0.138 ----- -1.850 -2.182 -1.172 RESID 46 (S): -0.720 -0.123 ----- -4.314 -2.051 -0.746 RESID 47 (G): 2.449 ----- ----- -2.698 ----- 0.927 RESID 48 (K): -2.516 -0.250 ----- -3.391 -4.386 -0.674 RESID 49 (C): -0.697 -0.089 ----- -2.052 15.392 -0.092 RESID 50 (E): 0.249 0.087 ----- -3.873 -1.558 -0.097 RESID 51 (T): -2.470 0.177 ----- -2.213 -62.575 0.073 RESID 52 (F): -3.136 -0.141 ----- -3.148 -3.829 0.520 RESID 53 (I): -1.700 -0.080 ----- -6.341 -4.492 -0.690 RESID 54 (Y): 0.835 0.128 ----- -5.538 -3.475 -0.105 RESID 55 (G): 3.171 ----- ----- -0.671 ----- 1.530 RESID 56 (G): 3.770 ----- ----- -2.720 ----- 1.086 RESID 57 (V): -2.617 -0.268 ----- -3.557 -0.178 -0.342 RESID 58 (G): -3.203 ----- ----- -0.770 ----- 0.518 RESID 59 (G): 5.293 ----- ----- -4.262 ----- 0.513 RESID 60 (N): -2.751 0.550 ----- -5.919 -0.139 0.868 RESID 61 (S): -8.693 -0.037 ----- -1.828 -2.591 -0.816 RESID 62 (N): 2.575 0.240 ----- -4.185 -5.591 -0.585 RESID 63 (N): -0.249 0.618 ----- -3.244 -2.795 -1.326 RESID 64 (F): 6.945 0.248 -4.373 -4.506 -3.089 1.820 RESID 65 (L): 0.786 -0.484 ----- -2.175 -2.194 0.844 RESID 66 (T): -9.023 0.221 ----- -8.185 -60.010 -0.510 RESID 67 (K): 6.598 0.019 ----- -1.929 -3.170 -0.791 RESID 68 (E): -3.731 -0.389 ----- -1.823 -3.554 -0.159 RESID 69 (D): 0.836 -0.124 ----- -1.755 -1.229 -0.877 RESID 70 (C): 1.479 -0.387 ----- -5.355 13.132 -1.058 RESID 71 (C): 3.759 -0.537 ----- -4.038 11.290 0.387 RESID 72 (R): -1.447 -0.057 ----- -2.718 -2.274 -0.285 RESID 73 (E): -2.964 -0.021 ----- -3.788 -1.009 -0.897 RESID 74 (C): -6.014 0.478 ----- -8.347 14.806 0.010 RESID 75 (A): -1.492 0.046 ----- -4.196 -0.475 -0.537 RESID 76 (Q): 2.453 -0.158 ----- -3.236 -3.393 0.464 RESID 77 (G): 1.634 ----- ----- -2.920 ----- 0.297 RESID 78 (S): -0.088 -0.286 ----- -2.349 -3.539 -0.575 DATA CS_STAT_INFO N RMS: 3.883 ppm Count: 56 Average Difference: 0.694 +/- 3.855 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 64 Average Difference: 0.163 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 4.373 ppm Count: 1 Average Difference: 4.373 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.700 ppm Count: 56 Average Difference: 3.274 +/- 1.739 ppm DATA CS_STAT_INFO CB RMS: 16.412 ppm Count: 48 Average Difference: 5.018 +/- 15.791 ppm DATA CS_STAT_INFO HN RMS: 0.799 ppm Count: 56 Average Difference: 0.086 +/- 0.802 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 22 (K): N 124.137 124.137 121.524 2.613 RESID 22 (K): HA 3.940 3.940 4.168 -0.228 RESID 22 (K): CA 55.888 55.888 57.962 -2.074 RESID 22 (K): CB 29.130 29.130 32.220 -3.090 RESID 22 (K): H 8.427 8.427 8.482 -0.055 RESID 23 (K): N 117.027 117.027 119.822 -2.795 RESID 23 (K): HA 3.901 3.901 4.104 -0.203 RESID 23 (K): CA 55.805 55.805 58.591 -2.786 RESID 23 (K): CB 29.212 29.212 32.209 -2.997 RESID 23 (K): H 8.330 8.330 8.196 0.134 RESID 24 (C): N 113.784 113.784 117.629 -3.845 RESID 24 (C): HA 4.373 4.373 4.864 -0.491 RESID 24 (C): CA 53.140 53.140 59.525 -6.385 RESID 24 (C): CB 37.298 37.298 26.618 10.680 RESID 24 (C): H 7.202 7.202 7.999 -0.797 RESID 25 (Q): N 113.006 113.006 117.393 -4.387 RESID 25 (Q): HA 4.425 4.425 4.568 -0.143 RESID 25 (Q): CA 52.378 52.378 54.383 -2.005 RESID 25 (Q): CB 27.346 27.346 28.818 -1.472 RESID 25 (Q): H 7.530 7.530 7.828 -0.298 RESID 26 (L): N 120.822 120.822 123.161 -2.339 RESID 26 (L): HA 4.418 4.418 4.835 -0.417 RESID 26 (L): CA 50.351 50.351 52.094 -1.743 RESID 26 (L): CB 38.607 38.607 42.087 -3.480 RESID 26 (L): H 7.077 7.077 8.060 -0.983 RESID 28 (S): N 113.519 113.519 114.005 -0.486 RESID 28 (S): HA 3.432 3.432 4.312 -0.880 RESID 28 (S): CA 55.055 55.055 58.064 -3.009 RESID 28 (S): CB 58.928 58.928 63.855 -4.928 RESID 28 (S): H 7.568 7.568 8.176 -0.608 RESID 29 (D): N 120.321 120.321 124.941 -4.620 RESID 29 (D): HA 4.768 4.768 4.740 0.028 RESID 29 (D): CA 49.670 49.670 54.337 -4.667 RESID 29 (D): CB 40.770 40.770 42.680 -1.910 RESID 29 (D): H 7.094 7.094 8.213 -1.119 RESID 30 (V): N 123.324 123.324 124.074 -0.750 RESID 30 (V): HA 4.396 4.396 4.699 -0.303 RESID 30 (V): CA 61.053 61.053 61.621 -0.568 RESID 30 (V): CB 29.280 29.280 32.805 -3.525 RESID 30 (V): H 8.334 8.334 8.461 -0.127 RESID 31 (G): N 107.906 107.906 108.799 -0.893 RESID 31 (G): CA 42.595 42.595 45.837 -3.242 RESID 31 (G): H 8.630 8.630 7.704 0.926 RESID 32 (K): N 121.083 121.083 121.019 0.064 RESID 32 (K): HA 4.486 4.486 4.548 -0.062 RESID 32 (K): CA 51.744 51.744 54.859 -3.115 RESID 32 (K): CB 31.728 31.728 34.166 -2.438 RESID 32 (K): H 8.681 8.681 8.078 0.603 RESID 33 (G): N 106.479 106.479 109.085 -2.606 RESID 33 (G): CA 40.993 40.993 45.309 -4.316 RESID 33 (G): H 8.197 8.197 8.067 0.130 RESID 34 (K): N 115.872 115.872 118.921 -3.049 RESID 34 (K): HA 4.435 4.435 4.348 0.087 RESID 34 (K): CA 52.244 52.244 56.426 -4.182 RESID 34 (K): CB 29.671 29.671 32.726 -3.055 RESID 34 (K): H 8.133 8.133 8.276 -0.143 RESID 35 (A): N 123.180 123.180 122.796 0.384 RESID 35 (A): HA 3.835 3.835 4.616 -0.781 RESID 35 (A): CA 49.386 49.386 51.248 -1.862 RESID 35 (A): CB 16.399 16.399 18.789 -2.390 RESID 35 (A): H 7.783 7.783 7.545 0.238 RESID 36 (S): N 112.188 112.188 117.173 -4.985 RESID 36 (S): HA 3.957 3.957 4.521 -0.564 RESID 36 (S): CA 53.537 53.537 59.725 -6.188 RESID 36 (S): CB 59.837 59.837 61.922 -2.084 RESID 36 (S): H 7.715 7.715 8.363 -0.648 RESID 37 (F): N 121.398 121.398 127.285 -5.887 RESID 37 (F): HA 4.791 4.791 4.917 -0.126 RESID 37 (F): CA 52.740 52.740 57.366 -4.626 RESID 37 (F): CB 36.843 36.843 43.930 -7.087 RESID 37 (F): H 8.173 8.173 9.096 -0.923 RESID 38 (T): N 120.956 120.956 117.511 3.445 RESID 38 (T): HA 4.304 4.304 5.329 -1.025 RESID 38 (T): CA 61.451 61.451 60.991 0.460 RESID 38 (T): CB 4.676 4.676 69.549 -64.874 RESID 38 (T): H 9.024 9.024 8.377 0.647 RESID 39 (R): N 130.390 130.390 124.379 6.011 RESID 39 (R): HA 4.558 4.558 5.284 -0.726 RESID 39 (R): CA 48.684 48.684 53.304 -4.620 RESID 39 (R): CB 31.460 31.460 34.767 -3.307 RESID 39 (R): H 8.537 8.537 8.889 -0.352 RESID 40 (Y): N 115.573 115.573 115.407 0.166 RESID 40 (Y): HA 5.570 5.570 5.711 -0.141 RESID 40 (Y): CA 54.190 54.190 56.977 -2.787 RESID 40 (Y): CB 39.023 39.023 42.492 -3.469 RESID 40 (Y): H 8.835 8.835 9.239 -0.404 RESID 41 (Y): N 121.351 121.351 118.629 2.722 RESID 41 (Y): HA 5.035 5.035 4.712 0.323 RESID 41 (Y): CA 51.929 51.929 58.063 -6.134 RESID 41 (Y): CB 38.745 38.745 43.236 -4.491 RESID 41 (Y): H 9.739 9.739 9.156 0.583 RESID 42 (Y): N 124.575 124.575 120.010 4.565 RESID 42 (Y): HA 4.213 4.213 5.570 -1.357 RESID 42 (Y): CA 55.942 55.942 55.405 0.537 RESID 42 (Y): CB 36.688 36.688 39.081 -2.393 RESID 42 (Y): H 10.197 10.197 7.902 2.295 RESID 43 (N): N 126.065 126.065 118.201 7.864 RESID 43 (N): HA 4.400 4.400 5.356 -0.956 RESID 43 (N): CA 47.920 47.920 51.787 -3.867 RESID 43 (N): CB 35.394 35.394 41.989 -6.596 RESID 43 (N): H 7.641 7.641 9.091 -1.450 RESID 44 (E): N 124.387 124.387 121.463 2.924 RESID 44 (E): HA 3.683 3.683 4.236 -0.553 RESID 44 (E): CA 55.858 55.858 57.544 -1.685 RESID 44 (E): CB 26.774 26.774 30.485 -3.711 RESID 44 (E): H 8.585 8.585 8.331 0.254 RESID 45 (E): N 117.250 117.250 117.813 -0.563 RESID 45 (E): HA 3.924 3.924 4.115 -0.191 RESID 45 (E): CA 56.178 56.178 58.051 -1.873 RESID 45 (E): CB 26.521 26.521 28.955 -2.434 RESID 45 (E): H 7.850 7.850 8.988 -1.138 RESID 46 (S): N 111.371 111.371 110.686 0.685 RESID 46 (S): HA 4.326 4.326 4.469 -0.143 RESID 46 (S): CA 54.627 54.627 59.011 -4.385 RESID 46 (S): CB 62.220 62.220 63.819 -1.599 RESID 46 (S): H 7.144 7.144 7.969 -0.825 RESID 47 (G): N 112.897 112.897 112.005 0.892 RESID 47 (G): CA 43.013 43.013 45.888 -2.875 RESID 47 (G): H 8.324 8.324 7.793 0.531 RESID 48 (K): N 116.209 116.209 119.165 -2.956 RESID 48 (K): HA 4.563 4.563 4.949 -0.386 RESID 48 (K): CA 50.794 50.794 53.841 -3.047 RESID 48 (K): CB 32.796 32.796 36.777 -3.981 RESID 48 (K): H 7.152 7.152 8.158 -1.006 RESID 49 (C): N 119.291 119.291 121.077 -1.786 RESID 49 (C): HA 5.230 5.230 5.606 -0.376 RESID 49 (C): CA 55.771 55.771 57.328 -1.556 RESID 49 (C): CB 44.705 44.705 28.034 16.671 RESID 49 (C): H 8.517 8.517 8.857 -0.340 RESID 50 (E): N 126.203 126.203 125.546 0.657 RESID 50 (E): HA 4.699 4.699 4.784 -0.085 RESID 50 (E): CA 51.712 51.712 54.687 -2.975 RESID 50 (E): CB 30.507 30.507 33.447 -2.940 RESID 50 (E): H 8.965 8.965 9.252 -0.287 RESID 51 (T): N 108.918 108.918 111.460 -2.542 RESID 51 (T): HA 5.064 5.064 5.080 -0.016 RESID 51 (T): CA 57.801 57.801 59.447 -1.646 RESID 51 (T): CB 7.717 7.717 70.599 -62.882 RESID 51 (T): H 8.070 8.070 7.940 0.130 RESID 52 (F): N 119.261 119.261 119.979 -0.718 RESID 52 (F): HA 4.746 4.746 4.726 0.020 RESID 52 (F): CA 52.941 52.941 56.500 -3.559 RESID 52 (F): CB 38.104 38.104 43.124 -5.020 RESID 52 (F): H 9.144 9.144 8.480 0.664 RESID 53 (I): N 119.982 119.982 120.099 -0.117 RESID 53 (I): HA 4.428 4.428 4.782 -0.354 RESID 53 (I): CA 55.916 55.916 61.021 -5.105 RESID 53 (I): CB 33.583 33.583 38.611 -5.028 RESID 53 (I): H 8.067 8.067 9.038 -0.971 RESID 54 (Y): N 127.803 127.803 129.564 -1.761 RESID 54 (Y): HA 4.940 4.940 4.844 0.096 RESID 54 (Y): CA 51.542 51.542 56.489 -4.947 RESID 54 (Y): CB 39.425 39.425 42.411 -2.986 RESID 54 (Y): H 9.047 9.047 9.429 -0.382 RESID 55 (G): N 113.856 113.856 111.817 2.039 RESID 55 (G): CA 43.424 43.424 44.683 -1.259 RESID 55 (G): H 8.849 8.849 7.798 1.051 RESID 56 (G): N 111.910 111.910 113.972 -2.062 RESID 56 (G): CA 42.714 42.714 45.863 -3.149 RESID 56 (G): H 8.904 8.904 7.971 0.933 RESID 57 (V): N 119.311 119.311 125.420 -6.109 RESID 57 (V): HA 4.290 4.290 4.019 0.271 RESID 57 (V): CA 58.086 58.086 62.146 -4.060 RESID 57 (V): CB 32.263 32.263 32.245 0.018 RESID 57 (V): H 7.603 7.603 7.777 -0.174 RESID 58 (G): N 111.807 111.807 114.262 -2.455 RESID 58 (G): CA 42.686 42.686 45.082 -2.396 RESID 58 (G): H 8.897 8.897 8.532 0.365 RESID 59 (G): N 114.314 114.314 111.290 3.024 RESID 59 (G): CA 40.873 40.873 44.512 -3.639 RESID 59 (G): H 9.338 9.338 8.448 0.890 RESID 60 (N): N 120.029 120.029 122.929 -2.900 RESID 60 (N): HA 4.853 4.853 4.305 0.548 RESID 60 (N): CA 48.714 48.714 54.537 -5.823 RESID 60 (N): CB 37.573 37.573 37.756 -0.183 RESID 60 (N): H 9.177 9.177 8.180 0.997 RESID 61 (S): N 108.169 108.169 117.031 -8.862 RESID 61 (S): HA 4.144 4.144 4.330 -0.186 RESID 61 (S): CA 56.686 56.686 57.622 -0.936 RESID 61 (S): CB 60.555 60.555 62.510 -1.955 RESID 61 (S): H 7.739 7.739 8.392 -0.653 RESID 62 (N): N 124.858 124.858 118.553 6.305 RESID 62 (N): HA 4.670 4.670 3.524 1.146 RESID 62 (N): CA 48.046 48.046 52.335 -4.289 RESID 62 (N): CB 32.231 32.231 38.911 -6.680 RESID 62 (N): H 8.174 8.174 7.024 1.150 RESID 63 (N): N 117.575 117.575 117.631 -0.056 RESID 63 (N): HA 4.656 4.656 4.988 -0.332 RESID 63 (N): CA 50.500 50.500 52.976 -2.476 RESID 63 (N): CB 36.120 36.120 40.524 -4.404 RESID 63 (N): H 6.198 6.198 7.490 -1.292 RESID 64 (F): N 123.416 123.416 122.666 0.750 RESID 64 (F): HA 4.930 4.930 4.936 -0.006 RESID 64 (F): C 171.129 171.129 174.588 -3.459 RESID 64 (F): CA 53.136 53.136 57.205 -4.069 RESID 64 (F): CB 40.065 40.065 43.413 -3.348 RESID 64 (F): H 9.770 9.770 8.937 0.833 RESID 65 (L): N 121.524 121.524 120.634 0.890 RESID 65 (L): HA 4.135 4.135 4.521 -0.386 RESID 65 (L): CA 54.741 54.741 55.759 -1.018 RESID 65 (L): CB 39.887 39.887 41.010 -1.123 RESID 65 (L): H 9.741 9.741 7.946 1.795 RESID 66 (T): N 102.391 102.391 111.379 -8.988 RESID 66 (T): HA 4.498 4.498 3.861 0.637 RESID 66 (T): CA 55.536 55.536 65.530 -9.994 RESID 66 (T): CB 9.357 9.357 67.837 -58.480 RESID 66 (T): H 7.102 7.102 8.574 -1.472 RESID 67 (K): N 124.404 124.404 120.821 3.583 RESID 67 (K): HA 4.355 4.355 3.948 0.407 RESID 67 (K): CA 55.819 55.819 59.185 -3.366 RESID 67 (K): CB 29.013 29.013 32.604 -3.591 RESID 67 (K): H 8.097 8.097 8.067 0.030 RESID 68 (E): N 117.327 117.327 113.834 3.493 RESID 68 (E): HA 3.618 3.618 4.364 -0.746 RESID 68 (E): CA 57.554 57.554 57.016 0.538 RESID 68 (E): CB 25.710 25.710 30.470 -4.760 RESID 68 (E): H 8.549 8.549 8.215 0.334 RESID 69 (D): N 119.744 119.744 120.757 -1.013 RESID 69 (D): HA 4.144 4.144 4.181 -0.037 RESID 69 (D): CA 54.546 54.546 57.226 -2.680 RESID 69 (D): CB 38.443 38.443 40.035 -1.592 RESID 69 (D): H 7.724 7.724 8.632 -0.908 RESID 70 (C): N 118.793 118.793 117.005 1.788 RESID 70 (C): HA 3.826 3.826 4.187 -0.361 RESID 70 (C): CA 55.949 55.949 60.044 -4.095 RESID 70 (C): CB 39.155 39.155 27.060 12.095 RESID 70 (C): H 6.678 6.678 7.497 -0.819 RESID 71 (C): N 120.522 120.522 118.659 1.863 RESID 71 (C): HA 3.808 3.808 4.651 -0.843 RESID 71 (C): CA 55.951 55.951 58.381 -2.430 RESID 71 (C): CB 39.102 39.102 26.141 12.961 RESID 71 (C): H 8.875 8.875 8.255 0.620 RESID 72 (R): N 120.053 120.053 121.901 -1.848 RESID 72 (R): HA 3.728 3.728 4.362 -0.634 RESID 72 (R): CA 56.512 56.512 57.572 -1.060 RESID 72 (R): CB 27.263 27.263 31.630 -4.367 RESID 72 (R): H 8.071 8.071 8.500 -0.429 RESID 73 (E): N 115.344 115.344 119.892 -4.548 RESID 73 (E): HA 4.031 4.031 4.142 -0.111 RESID 73 (E): CA 55.948 55.948 59.055 -3.107 RESID 73 (E): CB 28.275 28.275 29.940 -1.665 RESID 73 (E): H 7.316 7.316 8.682 -1.366 RESID 74 (C): N 111.421 111.421 115.798 -4.377 RESID 74 (C): HA 4.724 4.724 4.511 0.213 RESID 74 (C): CA 50.923 50.923 57.717 -6.794 RESID 74 (C): CB 39.997 39.997 26.092 13.905 RESID 74 (C): H 7.791 7.791 7.727 0.064 RESID 75 (A): N 121.347 121.347 124.145 -2.798 RESID 75 (A): HA 4.172 4.172 3.901 0.271 RESID 75 (A): CA 50.210 50.210 54.919 -4.709 RESID 75 (A): CB 17.833 17.833 18.453 -0.621 RESID 75 (A): H 7.867 7.867 8.217 -0.350 RESID 76 (Q): N 119.667 119.667 117.958 1.709 RESID 76 (Q): HA 4.194 4.194 4.054 0.140 RESID 76 (Q): CA 52.706 52.706 57.386 -4.680 RESID 76 (Q): CB 25.658 25.658 28.232 -2.574 RESID 76 (Q): H 8.365 8.365 7.972 0.393 RESID 77 (G): N 108.916 108.916 104.752 4.164 RESID 77 (G): CA 42.555 42.555 45.294 -2.739 RESID 77 (G): H 8.144 8.144 8.028 0.116 RESID 78 (S): N 115.911 115.911 113.872 2.039 RESID 78 (S): HA 4.324 4.324 4.487 -0.163 RESID 78 (S): CA 55.529 55.529 58.858 -3.329 RESID 78 (S): CB 61.064 61.064 64.025 -2.961 RESID 78 (S): H 7.891 7.891 8.014 -0.123 N HA C CA CB H RESID 23 (K): -2.795 -0.203 ----- -2.786 -2.997 0.134 RESID 24 (C): -3.845 -0.491 ----- -6.385 10.680 -0.797 RESID 25 (Q): -4.387 -0.143 ----- -2.005 -1.472 -0.298 RESID 26 (L): -2.339 -0.417 ----- -1.743 -3.480 -0.983 RESID 28 (S): -0.486 -0.880 ----- -3.009 -4.928 -0.608 RESID 29 (D): -4.620 0.028 ----- -4.667 -1.910 -1.119 RESID 30 (V): -0.750 -0.303 ----- -0.568 -3.525 -0.127 RESID 31 (G): -0.893 ----- ----- -3.242 ----- 0.926 RESID 32 (K): 0.064 -0.062 ----- -3.115 -2.438 0.603 RESID 33 (G): -2.606 ----- ----- -4.316 ----- 0.130 RESID 34 (K): -3.049 0.087 ----- -4.182 -3.055 -0.143 RESID 35 (A): 0.384 -0.781 ----- -1.862 -2.390 0.238 RESID 36 (S): -4.985 -0.564 ----- -6.188 -2.084 -0.648 RESID 37 (F): -5.887 -0.126 ----- -4.626 -7.087 -0.923 RESID 38 (T): 3.445 -1.025 ----- 0.460 -64.874 0.647 RESID 39 (R): 6.011 -0.726 ----- -4.620 -3.307 -0.352 RESID 40 (Y): 0.166 -0.141 ----- -2.787 -3.469 -0.404 RESID 41 (Y): 2.722 0.323 ----- -6.134 -4.491 0.583 RESID 42 (Y): 4.565 -1.357 ----- 0.537 -2.393 2.295 RESID 43 (N): 7.864 -0.956 ----- -3.867 -6.596 -1.450 RESID 44 (E): 2.924 -0.553 ----- -1.685 -3.711 0.254 RESID 45 (E): -0.563 -0.191 ----- -1.873 -2.434 -1.138 RESID 46 (S): 0.685 -0.143 ----- -4.385 -1.599 -0.825 RESID 47 (G): 0.892 ----- ----- -2.875 ----- 0.531 RESID 48 (K): -2.956 -0.386 ----- -3.047 -3.981 -1.006 RESID 49 (C): -1.786 -0.376 ----- -1.556 16.671 -0.340 RESID 50 (E): 0.657 -0.085 ----- -2.975 -2.940 -0.287 RESID 51 (T): -2.542 -0.016 ----- -1.646 -62.882 0.130 RESID 52 (F): -0.718 0.020 ----- -3.559 -5.020 0.664 RESID 53 (I): -0.117 -0.354 ----- -5.105 -5.028 -0.971 RESID 54 (Y): -1.761 0.096 ----- -4.947 -2.986 -0.382 RESID 55 (G): 2.039 ----- ----- -1.259 ----- 1.051 RESID 56 (G): -2.062 ----- ----- -3.149 ----- 0.933 RESID 57 (V): -6.109 0.271 ----- -4.060 0.018 -0.174 RESID 58 (G): -2.455 ----- ----- -2.396 ----- 0.365 RESID 59 (G): 3.024 ----- ----- -3.639 ----- 0.890 RESID 60 (N): -2.900 0.548 ----- -5.823 -0.183 0.997 RESID 61 (S): -8.862 -0.186 ----- -0.936 -1.955 -0.653 RESID 62 (N): 6.305 1.146 ----- -4.289 -6.680 1.150 RESID 63 (N): -0.056 -0.332 ----- -2.476 -4.404 -1.292 RESID 64 (F): 0.750 -0.006 -3.459 -4.069 -3.348 0.833 RESID 65 (L): 0.890 -0.386 ----- -1.018 -1.123 1.795 RESID 66 (T): -8.988 0.637 ----- -9.994 -58.480 -1.472 RESID 67 (K): 3.583 0.407 ----- -3.366 -3.591 0.030 RESID 68 (E): 3.493 -0.746 ----- 0.538 -4.760 0.334 RESID 69 (D): -1.013 -0.037 ----- -2.680 -1.592 -0.908 RESID 70 (C): 1.788 -0.361 ----- -4.095 12.095 -0.819 RESID 71 (C): 1.863 -0.843 ----- -2.430 12.961 0.620 RESID 72 (R): -1.848 -0.634 ----- -1.060 -4.367 -0.429 RESID 73 (E): -4.548 -0.111 ----- -3.107 -1.665 -1.366 RESID 74 (C): -4.377 0.213 ----- -6.794 13.905 0.064 RESID 75 (A): -2.798 0.271 ----- -4.709 -0.621 -0.350 RESID 76 (Q): 1.709 0.140 ----- -4.680 -2.574 0.393 RESID 77 (G): 4.164 ----- ----- -2.739 ----- 0.116 RESID 78 (S): 2.039 -0.163 ----- -3.329 -2.961 -0.123 DATA CS_STAT_INFO N RMS: 3.539 ppm Count: 56 Average Difference: 0.508 +/- 3.534 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 64 Average Difference: 0.159 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 3.459 ppm Count: 1 Average Difference: 3.459 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.775 ppm Count: 56 Average Difference: 3.257 +/- 1.925 ppm DATA CS_STAT_INFO CB RMS: 16.448 ppm Count: 48 Average Difference: 5.128 +/- 15.793 ppm DATA CS_STAT_INFO HN RMS: 0.815 ppm Count: 56 Average Difference: 0.067 +/- 0.820 ppm