For BMRB entry 19193: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.303 3.366 RESID 5 (L): HA 4.210 4.210 4.081 0.129 RESID 5 (L): CA 58.825 58.825 56.940 1.885 RESID 5 (L): CB 42.265 42.265 41.246 1.019 RESID 5 (L): H 7.998 7.998 7.980 0.018 RESID 6 (F): N 117.996 117.996 119.809 -1.813 RESID 6 (F): HA 3.860 3.860 3.688 0.172 RESID 6 (F): C 175.520 175.520 176.786 -1.266 RESID 6 (F): CA 63.214 63.214 61.145 2.068 RESID 6 (F): CB 39.018 39.018 38.456 0.562 RESID 6 (F): H 7.276 7.276 7.999 -0.723 RESID 7 (K): N 114.616 114.616 117.186 -2.570 RESID 7 (K): HA 3.961 3.961 3.869 0.092 RESID 7 (K): C 175.105 175.105 177.962 -2.857 RESID 7 (K): CA 58.770 58.770 57.741 1.029 RESID 7 (K): CB 32.237 32.237 31.880 0.357 RESID 7 (K): H 7.523 7.523 7.522 0.001 RESID 8 (E): N 117.996 117.996 118.400 -0.404 RESID 8 (E): HA 3.860 3.860 4.022 -0.162 RESID 8 (E): C 174.994 174.994 178.331 -3.337 RESID 8 (E): CA 58.259 58.259 58.639 -0.380 RESID 8 (E): CB 29.303 29.303 29.981 -0.678 RESID 8 (E): H 7.276 7.276 7.698 -0.422 RESID 9 (I): N 117.880 117.880 116.190 1.690 RESID 9 (I): HA 3.442 3.442 3.727 -0.285 RESID 9 (I): C 177.620 177.620 176.690 0.930 RESID 9 (I): CA 63.411 63.411 62.214 1.197 RESID 9 (I): CB 37.711 37.711 36.974 0.737 RESID 9 (I): H 7.166 7.166 7.449 -0.283 RESID 10 (D): N 119.154 119.154 121.591 -2.437 RESID 10 (D): HA 3.852 3.852 4.437 -0.585 RESID 10 (D): C 174.446 174.446 176.917 -2.471 RESID 10 (D): CA 52.387 52.387 53.341 -0.954 RESID 10 (D): CB 38.297 38.297 38.776 -0.479 RESID 10 (D): H 7.629 7.629 7.422 0.207 RESID 11 (V): N 124.080 124.080 123.006 1.074 RESID 11 (V): HA 3.810 3.810 3.748 0.062 RESID 11 (V): C 174.883 174.883 176.684 -1.801 RESID 11 (V): CA 64.888 64.888 64.594 0.294 RESID 11 (V): CB 31.920 31.920 31.247 0.673 RESID 11 (V): H 7.956 7.956 7.879 0.077 RESID 12 (N): N 114.490 114.490 116.294 -1.804 RESID 12 (N): HA 4.760 4.760 4.628 0.132 RESID 12 (N): C 173.671 173.671 176.630 -2.959 RESID 12 (N): CA 51.618 51.618 52.644 -1.026 RESID 12 (N): CB 36.572 36.572 37.132 -0.560 RESID 12 (N): H 7.630 7.630 7.832 -0.202 RESID 13 (G): N 109.255 109.255 108.781 0.474 RESID 13 (G): C 172.031 172.031 174.779 -2.748 RESID 13 (G): CA 46.998 46.998 46.564 0.434 RESID 13 (G): H 7.643 7.643 7.943 -0.300 RESID 14 (D): N 118.441 118.441 119.001 -0.560 RESID 14 (D): HA 4.530 4.530 4.636 -0.106 RESID 14 (D): C 174.877 174.877 177.470 -2.593 RESID 14 (D): CA 52.873 52.873 53.073 -0.200 RESID 14 (D): CB 40.029 40.029 41.399 -1.370 RESID 14 (D): H 7.956 7.956 7.757 0.199 RESID 15 (G): N 118.441 118.441 107.555 10.886 RESID 15 (G): C 169.627 169.627 173.215 -3.588 RESID 15 (G): CA 45.873 45.873 45.792 0.081 RESID 15 (G): H 10.286 10.286 8.766 1.520 RESID 16 (A): N 122.512 122.512 121.370 1.142 RESID 16 (A): HA 4.930 4.930 5.526 -0.596 RESID 16 (A): C 172.696 172.696 175.992 -3.296 RESID 16 (A): CA 49.879 49.879 50.938 -1.059 RESID 16 (A): CB 22.138 22.138 22.444 -0.306 RESID 16 (A): H 7.883 7.883 7.889 -0.006 RESID 17 (V): N 124.615 124.615 124.001 0.614 RESID 17 (V): HA 4.940 4.940 4.529 0.411 RESID 17 (V): C 172.461 172.461 175.647 -3.186 RESID 17 (V): CA 60.441 60.441 61.347 -0.906 RESID 17 (V): CB 32.536 32.536 35.072 -2.536 RESID 17 (V): H 9.373 9.373 8.914 0.459 RESID 18 (S): N 125.090 125.090 123.833 1.257 RESID 18 (S): HA 4.970 4.970 5.240 -0.270 RESID 18 (S): C 172.145 172.145 175.910 -3.765 RESID 18 (S): CA 55.641 55.641 57.581 -1.940 RESID 18 (S): CB 66.313 66.313 64.550 1.763 RESID 18 (S): H 8.885 8.885 8.658 0.227 RESID 19 (Y): N 123.319 123.319 120.072 3.247 RESID 19 (Y): HA 4.960 4.960 4.035 0.925 RESID 19 (Y): C 174.218 174.218 177.448 -3.230 RESID 19 (Y): CA 62.398 62.398 61.123 1.275 RESID 19 (Y): CB 36.859 36.859 36.460 0.399 RESID 19 (Y): H 9.180 9.180 8.148 1.032 RESID 20 (E): N 117.323 117.323 119.874 -2.551 RESID 20 (E): HA 4.780 4.780 3.790 0.990 RESID 20 (E): C 177.285 177.285 178.876 -1.591 RESID 20 (E): CA 59.770 59.770 59.759 0.011 RESID 20 (E): CB 28.465 28.465 28.366 0.099 RESID 20 (E): H 8.520 8.520 7.378 1.142 RESID 21 (E): N 120.067 120.067 118.876 1.191 RESID 21 (E): HA 4.780 4.780 4.006 0.774 RESID 21 (E): C 177.617 177.617 179.234 -1.617 RESID 21 (E): CA 58.901 58.901 59.588 -0.687 RESID 21 (E): CB 27.898 27.898 29.192 -1.294 RESID 21 (E): H 7.738 7.738 8.037 -0.299 RESID 22 (V): N 122.931 122.931 120.825 2.106 RESID 22 (V): HA 3.500 3.500 3.872 -0.372 RESID 22 (V): C 173.899 173.899 178.167 -4.268 RESID 22 (V): CA 67.530 67.530 67.121 0.409 RESID 22 (V): CB 30.781 30.781 31.396 -0.615 RESID 22 (V): H 8.110 8.110 8.395 -0.285 RESID 23 (K): N 120.609 120.609 119.025 1.584 RESID 23 (K): HA 3.500 3.500 3.995 -0.495 RESID 23 (K): C 175.965 175.965 179.358 -3.393 RESID 23 (K): CA 60.155 60.155 59.036 1.119 RESID 23 (K): CB 31.640 31.640 31.942 -0.302 RESID 23 (K): H 8.613 8.613 7.983 0.630 RESID 24 (A): N 121.619 121.619 122.320 -0.701 RESID 24 (A): HA 4.020 4.020 4.067 -0.047 RESID 24 (A): C 176.843 176.843 178.924 -2.081 RESID 24 (A): CA 54.755 54.755 55.069 -0.314 RESID 24 (A): CB 18.084 18.084 18.380 -0.295 RESID 24 (A): H 8.038 8.038 8.088 -0.050 RESID 25 (F): N 118.380 118.380 119.739 -1.359 RESID 25 (F): HA 4.220 4.220 4.166 0.054 RESID 25 (F): C 174.657 174.657 178.137 -3.480 RESID 25 (F): CA 61.143 61.143 59.523 1.619 RESID 25 (F): CB 39.566 39.566 38.725 0.841 RESID 25 (F): H 7.668 7.668 8.092 -0.424 RESID 26 (V): N 117.975 117.975 118.678 -0.703 RESID 26 (V): HA 3.180 3.180 3.518 -0.338 RESID 26 (V): C 175.212 175.212 178.092 -2.880 RESID 26 (V): CA 66.539 66.539 65.510 1.029 RESID 26 (V): CB 31.406 31.406 31.496 -0.090 RESID 26 (V): H 8.667 8.667 7.877 0.790 RESID 27 (S): N 112.988 112.988 116.312 -3.324 RESID 27 (S): HA 4.900 4.900 4.448 0.452 RESID 27 (S): C 172.256 172.256 175.846 -3.590 RESID 27 (S): CA 60.403 60.403 61.138 -0.735 RESID 27 (S): CB 63.131 63.131 63.023 0.108 RESID 27 (S): H 8.138 8.138 7.780 0.358 RESID 28 (K): N 119.278 119.278 119.303 -0.025 RESID 28 (K): HA 4.060 4.060 4.236 -0.176 RESID 28 (K): C 174.753 174.753 176.968 -2.215 RESID 28 (K): CA 57.899 57.899 57.488 0.411 RESID 28 (K): CB 32.223 32.223 32.640 -0.417 RESID 28 (K): H 7.077 7.077 7.574 -0.497 RESID 29 (K): N 116.136 116.136 116.780 -0.644 RESID 29 (K): HA 4.260 4.260 4.395 -0.135 RESID 29 (K): C 173.137 173.137 176.274 -3.137 RESID 29 (K): CA 55.008 55.008 56.423 -1.415 RESID 29 (K): CB 33.689 33.689 34.021 -0.332 RESID 29 (K): H 7.452 7.452 7.881 -0.429 RESID 30 (R): N 116.823 116.823 116.373 0.450 RESID 30 (R): HA 4.470 4.470 4.472 -0.002 RESID 30 (R): C 169.632 169.632 173.650 -4.018 RESID 30 (R): CA 54.380 54.380 55.445 -1.065 RESID 30 (R): CB 31.072 31.072 31.798 -0.726 RESID 30 (R): H 8.079 8.079 7.435 0.644 RESID 31 (A): N 121.111 121.111 123.006 -1.895 RESID 31 (A): HA 4.460 4.460 4.763 -0.303 RESID 31 (A): C 175.120 175.120 176.825 -1.705 RESID 31 (A): CA 50.997 50.997 51.393 -0.396 RESID 31 (A): CB 18.095 18.095 18.793 -0.698 RESID 31 (A): H 7.929 7.929 8.353 -0.424 RESID 32 (I): N 123.829 123.829 120.119 3.710 RESID 32 (I): HA 4.390 4.390 4.437 -0.047 RESID 32 (I): C 173.398 173.398 175.082 -1.684 RESID 32 (I): CA 61.031 61.031 60.774 0.257 RESID 32 (I): CB 37.165 37.165 39.498 -2.333 RESID 32 (I): H 8.552 8.552 8.069 0.483 RESID 33 (K): N 130.536 130.536 127.822 2.714 RESID 33 (K): HA 4.020 4.020 4.391 -0.371 RESID 33 (K): C 174.009 174.009 175.805 -1.796 RESID 33 (K): CA 56.641 56.641 56.169 0.472 RESID 33 (K): CB 37.410 37.410 32.442 4.968 RESID 33 (K): H 9.444 9.444 8.503 0.941 RESID 34 (N): N 120.119 120.119 125.192 -5.073 RESID 34 (N): HA 4.780 4.780 4.914 -0.134 RESID 34 (N): C 171.824 171.824 175.103 -3.279 RESID 34 (N): CA 51.003 51.003 52.541 -1.538 RESID 34 (N): CB 38.288 38.288 39.928 -1.640 RESID 34 (N): H 8.724 8.724 8.589 0.135 RESID 35 (E): N 124.613 124.613 124.616 -0.003 RESID 35 (E): HA 4.290 4.290 4.083 0.207 RESID 35 (E): C 174.770 174.770 177.373 -2.603 RESID 35 (E): CA 59.307 59.307 59.752 -0.445 RESID 35 (E): CB 28.756 28.756 29.959 -1.203 RESID 35 (E): H 8.860 8.860 8.832 0.028 RESID 36 (Q): N 118.117 118.117 120.243 -2.126 RESID 36 (Q): HA 4.780 4.780 4.231 0.549 RESID 36 (Q): C 176.083 176.083 178.316 -2.233 RESID 36 (Q): CA 59.141 59.141 59.094 0.047 RESID 36 (Q): CB 27.596 27.596 28.316 -0.720 RESID 36 (Q): H 8.346 8.346 8.454 -0.108 RESID 37 (L): N 119.945 119.945 119.602 0.343 RESID 37 (L): HA 4.100 4.100 4.088 0.012 RESID 37 (L): C 175.096 175.096 179.055 -3.959 RESID 37 (L): CA 57.387 57.387 57.530 -0.143 RESID 37 (L): CB 41.203 41.203 41.142 0.061 RESID 37 (L): H 7.469 7.469 8.274 -0.805 RESID 38 (L): N 119.102 119.102 119.954 -0.852 RESID 38 (L): HA 4.130 4.130 4.006 0.124 RESID 38 (L): C 175.531 175.531 179.017 -3.486 RESID 38 (L): CA 57.873 57.873 58.397 -0.523 RESID 38 (L): CB 40.865 40.865 41.100 -0.235 RESID 38 (L): H 7.110 7.110 7.859 -0.749 RESID 39 (Q): N 118.022 118.022 118.833 -0.811 RESID 39 (Q): HA 3.930 3.930 4.122 -0.192 RESID 39 (Q): C 175.315 175.315 178.937 -3.622 RESID 39 (Q): CA 59.511 59.511 58.844 0.667 RESID 39 (Q): CB 27.894 27.894 28.642 -0.748 RESID 39 (Q): H 8.579 8.579 7.780 0.799 RESID 40 (L): N 120.372 120.372 120.875 -0.503 RESID 40 (L): HA 3.940 3.940 4.006 -0.066 RESID 40 (L): C 176.514 176.514 179.171 -2.657 RESID 40 (L): CA 57.627 57.627 58.118 -0.491 RESID 40 (L): CB 42.048 42.048 42.195 -0.147 RESID 40 (L): H 7.890 7.890 8.319 -0.429 RESID 41 (I): N 120.723 120.723 118.868 1.855 RESID 41 (I): HA 4.140 4.140 3.745 0.395 RESID 41 (I): C 174.220 174.220 178.360 -4.140 RESID 41 (I): CA 66.019 66.019 64.052 1.967 RESID 41 (I): CB 38.279 38.279 36.658 1.621 RESID 41 (I): H 8.106 8.106 8.568 -0.462 RESID 42 (F): N 119.850 119.850 122.489 -2.639 RESID 42 (F): HA 4.780 4.780 4.094 0.686 RESID 42 (F): C 173.670 173.670 177.102 -3.432 RESID 42 (F): CA 62.896 62.896 61.880 1.016 RESID 42 (F): CB 40.018 40.018 38.733 1.284 RESID 42 (F): H 8.695 8.695 8.447 0.248 RESID 43 (K): N 115.976 115.976 117.840 -1.864 RESID 43 (K): HA 4.020 4.020 3.651 0.369 RESID 43 (K): C 175.313 175.313 177.882 -2.569 RESID 43 (K): CA 58.890 58.890 58.646 0.244 RESID 43 (K): CB 32.519 32.519 32.301 0.218 RESID 43 (K): H 8.405 8.405 7.695 0.710 RESID 44 (S): N 112.481 112.481 113.791 -1.310 RESID 44 (S): HA 4.100 4.100 4.141 -0.041 RESID 44 (S): C 172.469 172.469 175.817 -3.348 RESID 44 (S): CA 61.017 61.017 61.165 -0.148 RESID 44 (S): CB 63.450 63.450 63.770 -0.320 RESID 44 (S): H 7.492 7.492 7.690 -0.198 RESID 45 (I): N 120.793 120.793 118.196 2.597 RESID 45 (I): HA 3.560 3.560 2.289 1.271 RESID 45 (I): C 174.535 174.535 175.694 -1.159 RESID 45 (I): CA 62.775 62.775 63.397 -0.622 RESID 45 (I): CB 37.979 37.979 38.270 -0.291 RESID 45 (I): H 7.407 7.407 7.823 -0.416 RESID 46 (D): N 118.226 118.226 119.365 -1.139 RESID 46 (D): HA 4.400 4.400 4.476 -0.076 RESID 46 (D): C 173.226 173.226 175.709 -2.483 RESID 46 (D): CA 52.245 52.245 53.596 -1.351 RESID 46 (D): CB 38.032 38.032 41.504 -3.471 RESID 46 (D): H 7.343 7.343 7.366 -0.023 RESID 47 (A): N 130.084 130.084 128.452 1.632 RESID 47 (A): HA 4.390 4.390 3.970 0.420 RESID 47 (A): C 176.299 176.299 177.875 -1.576 RESID 47 (A): CA 54.566 54.566 54.273 0.293 RESID 47 (A): CB 19.220 19.220 19.339 -0.119 RESID 47 (A): H 7.742 7.742 8.489 -0.747 RESID 48 (D): N 113.283 113.283 113.559 -0.276 RESID 48 (D): HA 4.600 4.600 4.622 -0.022 RESID 48 (D): C 175.111 175.111 177.009 -1.898 RESID 48 (D): CA 52.510 52.510 53.204 -0.694 RESID 48 (D): CB 39.439 39.439 41.104 -1.665 RESID 48 (D): H 8.038 8.038 7.818 0.220 RESID 49 (G): C 172.256 172.256 174.693 -2.437 RESID 49 (G): CA 46.734 46.734 45.732 1.002 RESID 49 (G): H 7.775 7.775 7.908 -0.133 RESID 50 (N): N 119.017 119.017 118.742 0.275 RESID 50 (N): HA 4.630 4.630 4.635 -0.005 RESID 50 (N): C 173.670 173.670 176.657 -2.987 RESID 50 (N): CA 52.376 52.376 51.024 1.352 RESID 50 (N): CB 37.412 37.412 36.784 0.628 RESID 50 (N): H 8.155 8.155 7.947 0.208 RESID 51 (G): C 169.963 169.963 173.660 -3.697 RESID 51 (G): CA 45.237 45.237 47.235 -1.998 RESID 51 (G): H 10.668 10.668 8.671 1.997 RESID 52 (E): N 116.254 116.254 118.944 -2.690 RESID 52 (E): HA 4.960 4.960 5.067 -0.107 RESID 52 (E): C 171.378 171.378 175.304 -3.926 RESID 52 (E): CA 53.307 53.307 54.227 -0.920 RESID 52 (E): CB 33.081 33.081 32.283 0.798 RESID 52 (E): H 7.579 7.579 8.301 -0.722 RESID 53 (I): N 126.770 126.770 122.097 4.673 RESID 53 (I): HA 4.980 4.980 4.929 0.051 RESID 53 (I): C 172.922 172.922 176.550 -3.628 RESID 53 (I): CA 59.646 59.646 61.353 -1.707 RESID 53 (I): CB 38.017 38.017 38.548 -0.531 RESID 53 (I): H 9.661 9.661 9.153 0.508 RESID 54 (D): N 128.225 128.225 127.758 0.467 RESID 54 (D): HA 4.910 4.910 5.272 -0.362 RESID 54 (D): C 173.562 173.562 177.916 -4.354 RESID 54 (D): CA 51.892 51.892 54.482 -2.590 RESID 54 (D): CB 41.900 41.900 41.944 -0.044 RESID 54 (D): H 8.771 8.771 9.335 -0.564 RESID 55 (Q): N 116.090 116.090 121.485 -5.395 RESID 55 (Q): HA 3.340 3.340 3.004 0.336 RESID 55 (Q): C 175.643 175.643 177.705 -2.062 RESID 55 (Q): CA 59.645 59.645 60.024 -0.379 RESID 55 (Q): CB 27.897 27.897 28.423 -0.526 RESID 55 (Q): H 8.563 8.563 8.676 -0.113 RESID 56 (N): N 119.830 119.830 119.586 0.244 RESID 56 (N): HA 4.770 4.770 4.350 0.420 RESID 56 (N): C 178.242 178.242 177.718 0.524 RESID 56 (N): CA 55.887 55.887 56.633 -0.746 RESID 56 (N): CB 38.263 38.263 37.661 0.602 RESID 56 (N): H 8.205 8.205 8.721 -0.516 RESID 57 (E): N 123.242 123.242 120.218 3.024 RESID 57 (E): HA 4.010 4.010 3.983 0.027 RESID 57 (E): C 177.498 177.498 179.069 -1.571 RESID 57 (E): CA 58.640 58.640 59.463 -0.823 RESID 57 (E): CB 29.624 29.624 29.471 0.153 RESID 57 (E): H 9.079 9.079 8.065 1.014 RESID 58 (F): N 119.057 119.057 120.929 -1.872 RESID 58 (F): HA 4.030 4.030 4.364 -0.334 RESID 58 (F): C 173.784 173.784 177.338 -3.554 RESID 58 (F): CA 61.744 61.744 61.421 0.323 RESID 58 (F): CB 39.581 39.581 38.982 0.599 RESID 58 (F): H 8.795 8.795 8.539 0.256 RESID 59 (A): N 120.919 120.919 122.044 -1.125 RESID 59 (A): HA 3.960 3.960 4.074 -0.114 RESID 59 (A): C 177.602 177.602 179.281 -1.679 RESID 59 (A): CA 54.928 54.928 55.111 -0.183 RESID 59 (A): CB 17.791 17.791 18.303 -0.512 RESID 59 (A): H 8.158 8.158 8.445 -0.287 RESID 60 (K): N 116.767 116.767 116.622 0.145 RESID 60 (K): HA 4.050 4.050 4.114 -0.064 RESID 60 (K): C 175.309 175.309 177.823 -2.514 RESID 60 (K): CA 58.274 58.274 58.001 0.273 RESID 60 (K): CB 32.221 32.221 32.297 -0.076 RESID 60 (K): H 7.554 7.554 7.935 -0.381 RESID 61 (F): N 118.086 118.086 118.745 -0.659 RESID 61 (F): HA 4.490 4.490 4.291 0.199 RESID 61 (F): C 173.559 173.559 175.473 -1.914 RESID 61 (F): CA 58.521 58.521 56.961 1.560 RESID 61 (F): CB 40.039 40.039 39.927 0.112 RESID 61 (F): H 7.231 7.231 7.544 -0.313 RESID 62 (Y): N 120.802 120.802 122.367 -1.565 RESID 62 (Y): HA 4.470 4.470 3.637 0.833 RESID 62 (Y): C 173.559 173.559 175.451 -1.892 RESID 62 (Y): CA 60.888 60.888 59.630 1.258 RESID 62 (Y): CB 38.274 38.274 37.963 0.311 RESID 62 (Y): H 8.301 8.301 7.923 0.378 RESID 63 (G): N 132.741 132.741 115.604 17.137 RESID 63 (G): C 172.799 172.799 174.527 -1.728 RESID 63 (G): CA 46.252 46.252 44.917 1.335 RESID 63 (G): H 8.293 8.293 7.885 0.408 RESID 64 (S): N 115.064 115.064 115.735 -0.671 RESID 64 (S): HA 4.780 4.780 4.562 0.218 RESID 64 (S): C 170.939 170.939 175.306 -4.367 RESID 64 (S): CA 60.525 60.525 57.120 3.405 RESID 64 (S): CB 63.430 63.430 63.249 0.181 RESID 64 (S): H 7.833 7.833 7.673 0.160 RESID 65 (I): N 112.928 112.928 121.179 -8.251 RESID 65 (I): HA 4.260 4.260 4.174 0.086 RESID 65 (I): C 175.695 175.695 176.288 -0.593 RESID 65 (I): CA 59.752 59.752 61.167 -1.415 RESID 65 (I): CB 39.722 39.722 37.349 2.373 RESID 65 (I): H 6.935 6.935 7.719 -0.784 N HA C CA CB H RESID 6 (F): -1.813 0.172 -1.266 2.068 0.562 -0.723 RESID 7 (K): -2.570 0.092 -2.857 1.029 0.357 0.001 RESID 8 (E): -0.404 -0.162 -3.337 -0.380 -0.678 -0.422 RESID 9 (I): 1.690 -0.285 0.930 1.197 0.737 -0.283 RESID 10 (D): -2.437 -0.585 -2.471 -0.954 -0.479 0.207 RESID 11 (V): 1.074 0.062 -1.801 0.294 0.673 0.077 RESID 12 (N): -1.804 0.132 -2.959 -1.026 -0.560 -0.202 RESID 13 (G): 0.474 ----- -2.748 0.434 ----- -0.300 RESID 14 (D): -0.560 -0.106 -2.593 -0.200 -1.370 0.199 RESID 15 (G): 10.886 ----- -3.588 0.081 ----- 1.520 RESID 16 (A): 1.142 -0.596 -3.296 -1.059 -0.306 -0.006 RESID 17 (V): 0.614 0.411 -3.186 -0.906 -2.536 0.459 RESID 18 (S): 1.257 -0.270 -3.765 -1.940 1.763 0.227 RESID 19 (Y): 3.247 0.925 -3.230 1.275 0.399 1.032 RESID 20 (E): -2.551 0.990 -1.591 0.011 0.099 1.142 RESID 21 (E): 1.191 0.774 -1.617 -0.687 -1.294 -0.299 RESID 22 (V): 2.106 -0.372 -4.268 0.409 -0.615 -0.285 RESID 23 (K): 1.584 -0.495 -3.393 1.119 -0.302 0.630 RESID 24 (A): -0.701 -0.047 -2.081 -0.314 -0.295 -0.050 RESID 25 (F): -1.359 0.054 -3.480 1.619 0.841 -0.424 RESID 26 (V): -0.703 -0.338 -2.880 1.029 -0.090 0.790 RESID 27 (S): -3.324 0.452 -3.590 -0.735 0.108 0.358 RESID 28 (K): -0.025 -0.176 -2.215 0.411 -0.417 -0.497 RESID 29 (K): -0.644 -0.135 -3.137 -1.415 -0.332 -0.429 RESID 30 (R): 0.450 -0.002 -4.018 -1.065 -0.726 0.644 RESID 31 (A): -1.895 -0.303 -1.705 -0.396 -0.698 -0.424 RESID 32 (I): 3.710 -0.047 -1.684 0.257 -2.333 0.483 RESID 33 (K): 2.714 -0.371 -1.796 0.472 4.968 0.941 RESID 34 (N): -5.073 -0.134 -3.279 -1.538 -1.640 0.135 RESID 35 (E): -0.003 0.207 -2.603 -0.445 -1.203 0.028 RESID 36 (Q): -2.126 0.549 -2.233 0.047 -0.720 -0.108 RESID 37 (L): 0.343 0.012 -3.959 -0.143 0.061 -0.805 RESID 38 (L): -0.852 0.124 -3.486 -0.523 -0.235 -0.749 RESID 39 (Q): -0.811 -0.192 -3.622 0.667 -0.748 0.799 RESID 40 (L): -0.503 -0.066 -2.657 -0.491 -0.147 -0.429 RESID 41 (I): 1.855 0.395 -4.140 1.967 1.621 -0.462 RESID 42 (F): -2.639 0.686 -3.432 1.016 1.284 0.248 RESID 43 (K): -1.864 0.369 -2.569 0.244 0.218 0.710 RESID 44 (S): -1.310 -0.041 -3.348 -0.148 -0.320 -0.198 RESID 45 (I): 2.597 1.271 -1.159 -0.622 -0.291 -0.416 RESID 46 (D): -1.139 -0.076 -2.483 -1.351 -3.471 -0.023 RESID 47 (A): 1.632 0.420 -1.576 0.293 -0.119 -0.747 RESID 48 (D): -0.276 -0.022 -1.898 -0.694 -1.665 0.220 RESID 49 (G): ----- ----- -2.437 1.002 ----- -0.133 RESID 50 (N): 0.275 -0.005 -2.987 1.352 0.628 0.208 RESID 51 (G): ----- ----- -3.697 -1.998 ----- 1.997 RESID 52 (E): -2.690 -0.107 -3.926 -0.920 0.798 -0.722 RESID 53 (I): 4.673 0.051 -3.628 -1.707 -0.531 0.508 RESID 54 (D): 0.467 -0.362 -4.354 -2.590 -0.044 -0.564 RESID 55 (Q): -5.395 0.336 -2.062 -0.379 -0.526 -0.113 RESID 56 (N): 0.244 0.420 0.524 -0.746 0.602 -0.516 RESID 57 (E): 3.024 0.027 -1.571 -0.823 0.153 1.014 RESID 58 (F): -1.872 -0.334 -3.554 0.323 0.599 0.256 RESID 59 (A): -1.125 -0.114 -1.679 -0.183 -0.512 -0.287 RESID 60 (K): 0.145 -0.064 -2.514 0.273 -0.076 -0.381 RESID 61 (F): -0.659 0.199 -1.914 1.560 0.112 -0.313 RESID 62 (Y): -1.565 0.833 -1.892 1.258 0.311 0.378 RESID 63 (G): 17.137 ----- -1.728 1.335 ----- 0.408 RESID 64 (S): -0.671 0.218 -4.367 3.405 0.181 0.160 RESID 65 (I): -8.251 0.086 -0.593 -1.415 2.373 -0.784 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 59 Average Difference: -0.140 +/- 3.514 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 62 Average Difference: -0.156 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 2.859 ppm Count: 60 Average Difference: 2.641 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 61 Average Difference: -0.009 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 56 Average Difference: 0.086 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 61 Average Difference: -0.061 +/- 0.589 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.066 3.603 RESID 5 (L): HA 4.210 4.210 3.985 0.225 RESID 5 (L): CA 58.825 58.825 57.024 1.801 RESID 5 (L): CB 42.265 42.265 41.244 1.021 RESID 5 (L): H 7.998 7.998 7.993 0.005 RESID 6 (F): N 117.996 117.996 120.323 -2.327 RESID 6 (F): HA 3.860 3.860 3.968 -0.108 RESID 6 (F): C 175.520 175.520 176.984 -1.464 RESID 6 (F): CA 63.214 63.214 61.502 1.712 RESID 6 (F): CB 39.018 39.018 38.830 0.188 RESID 6 (F): H 7.276 7.276 8.158 -0.882 RESID 7 (K): N 114.616 114.616 117.155 -2.539 RESID 7 (K): HA 3.961 3.961 3.921 0.040 RESID 7 (K): C 175.105 175.105 178.181 -3.076 RESID 7 (K): CA 58.770 58.770 58.982 -0.212 RESID 7 (K): CB 32.237 32.237 32.299 -0.062 RESID 7 (K): H 7.523 7.523 7.659 -0.136 RESID 8 (E): N 117.996 117.996 119.183 -1.187 RESID 8 (E): HA 3.860 3.860 4.048 -0.188 RESID 8 (E): C 174.994 174.994 178.401 -3.407 RESID 8 (E): CA 58.259 58.259 58.792 -0.533 RESID 8 (E): CB 29.303 29.303 29.799 -0.496 RESID 8 (E): H 7.276 7.276 7.732 -0.456 RESID 9 (I): N 117.880 117.880 116.391 1.489 RESID 9 (I): HA 3.442 3.442 3.681 -0.239 RESID 9 (I): C 177.620 177.620 176.501 1.119 RESID 9 (I): CA 63.411 63.411 62.201 1.210 RESID 9 (I): CB 37.711 37.711 36.751 0.960 RESID 9 (I): H 7.166 7.166 7.579 -0.413 RESID 10 (D): N 119.154 119.154 121.847 -2.693 RESID 10 (D): HA 3.852 3.852 4.648 -0.796 RESID 10 (D): C 174.446 174.446 177.208 -2.762 RESID 10 (D): CA 52.387 52.387 53.836 -1.449 RESID 10 (D): CB 38.297 38.297 39.111 -0.813 RESID 10 (D): H 7.629 7.629 7.445 0.184 RESID 11 (V): N 124.080 124.080 123.760 0.320 RESID 11 (V): HA 3.810 3.810 3.712 0.098 RESID 11 (V): C 174.883 174.883 176.680 -1.797 RESID 11 (V): CA 64.888 64.888 64.959 -0.071 RESID 11 (V): CB 31.920 31.920 31.721 0.199 RESID 11 (V): H 7.956 7.956 7.889 0.067 RESID 12 (N): N 114.490 114.490 116.744 -2.254 RESID 12 (N): HA 4.760 4.760 4.647 0.113 RESID 12 (N): C 173.671 173.671 176.578 -2.907 RESID 12 (N): CA 51.618 51.618 52.549 -0.931 RESID 12 (N): CB 36.572 36.572 37.251 -0.679 RESID 12 (N): H 7.630 7.630 7.899 -0.269 RESID 13 (G): N 109.255 109.255 108.568 0.687 RESID 13 (G): C 172.031 172.031 174.978 -2.947 RESID 13 (G): CA 46.998 46.998 46.669 0.329 RESID 13 (G): H 7.643 7.643 8.079 -0.436 RESID 14 (D): N 118.441 118.441 119.188 -0.747 RESID 14 (D): HA 4.530 4.530 4.623 -0.093 RESID 14 (D): C 174.877 174.877 177.726 -2.849 RESID 14 (D): CA 52.873 52.873 53.391 -0.518 RESID 14 (D): CB 40.029 40.029 41.206 -1.177 RESID 14 (D): H 7.956 7.956 7.888 0.068 RESID 15 (G): N 118.441 118.441 107.403 11.038 RESID 15 (G): C 169.627 169.627 173.265 -3.638 RESID 15 (G): CA 45.873 45.873 45.835 0.038 RESID 15 (G): H 10.286 10.286 8.767 1.519 RESID 16 (A): N 122.512 122.512 121.844 0.668 RESID 16 (A): HA 4.930 4.930 5.677 -0.747 RESID 16 (A): C 172.696 172.696 176.093 -3.397 RESID 16 (A): CA 49.879 49.879 50.911 -1.032 RESID 16 (A): CB 22.138 22.138 22.502 -0.364 RESID 16 (A): H 7.883 7.883 7.848 0.035 RESID 17 (V): N 124.615 124.615 118.936 5.679 RESID 17 (V): HA 4.940 4.940 4.805 0.135 RESID 17 (V): C 172.461 172.461 174.997 -2.536 RESID 17 (V): CA 60.441 60.441 59.756 0.685 RESID 17 (V): CB 32.536 32.536 34.212 -1.677 RESID 17 (V): H 9.373 9.373 8.750 0.623 RESID 18 (S): N 125.090 125.090 122.854 2.236 RESID 18 (S): HA 4.970 4.970 5.053 -0.083 RESID 18 (S): C 172.145 172.145 175.989 -3.844 RESID 18 (S): CA 55.641 55.641 57.708 -2.067 RESID 18 (S): CB 66.313 66.313 64.613 1.700 RESID 18 (S): H 8.885 8.885 8.457 0.428 RESID 19 (Y): N 123.319 123.319 119.833 3.486 RESID 19 (Y): HA 4.960 4.960 3.782 1.178 RESID 19 (Y): C 174.218 174.218 177.416 -3.198 RESID 19 (Y): CA 62.398 62.398 60.896 1.502 RESID 19 (Y): CB 36.859 36.859 36.329 0.530 RESID 19 (Y): H 9.180 9.180 7.909 1.271 RESID 20 (E): N 117.323 117.323 119.648 -2.325 RESID 20 (E): HA 4.780 4.780 3.786 0.994 RESID 20 (E): C 177.285 177.285 178.800 -1.515 RESID 20 (E): CA 59.770 59.770 59.619 0.151 RESID 20 (E): CB 28.465 28.465 28.400 0.065 RESID 20 (E): H 8.520 8.520 7.347 1.173 RESID 21 (E): N 120.067 120.067 119.095 0.972 RESID 21 (E): HA 4.780 4.780 3.964 0.816 RESID 21 (E): C 177.617 177.617 178.908 -1.291 RESID 21 (E): CA 58.901 58.901 59.452 -0.551 RESID 21 (E): CB 27.898 27.898 29.024 -1.126 RESID 21 (E): H 7.738 7.738 7.807 -0.069 RESID 22 (V): N 122.931 122.931 120.552 2.379 RESID 22 (V): HA 3.500 3.500 3.481 0.019 RESID 22 (V): C 173.899 173.899 178.147 -4.248 RESID 22 (V): CA 67.530 67.530 66.379 1.151 RESID 22 (V): CB 30.781 30.781 30.985 -0.204 RESID 22 (V): H 8.110 8.110 8.333 -0.223 RESID 23 (K): N 120.609 120.609 118.860 1.749 RESID 23 (K): HA 3.500 3.500 3.988 -0.488 RESID 23 (K): C 175.965 175.965 179.230 -3.265 RESID 23 (K): CA 60.155 60.155 58.860 1.295 RESID 23 (K): CB 31.640 31.640 31.942 -0.302 RESID 23 (K): H 8.613 8.613 7.733 0.880 RESID 24 (A): N 121.619 121.619 122.501 -0.882 RESID 24 (A): HA 4.020 4.020 4.199 -0.179 RESID 24 (A): C 176.843 176.843 180.021 -3.178 RESID 24 (A): CA 54.755 54.755 55.075 -0.320 RESID 24 (A): CB 18.084 18.084 18.277 -0.193 RESID 24 (A): H 8.038 8.038 7.886 0.152 RESID 25 (F): N 118.380 118.380 118.468 -0.088 RESID 25 (F): HA 4.220 4.220 4.134 0.086 RESID 25 (F): C 174.657 174.657 178.663 -4.006 RESID 25 (F): CA 61.143 61.143 60.322 0.821 RESID 25 (F): CB 39.566 39.566 38.442 1.124 RESID 25 (F): H 7.668 7.668 8.560 -0.892 RESID 26 (V): N 117.975 117.975 118.867 -0.892 RESID 26 (V): HA 3.180 3.180 3.728 -0.548 RESID 26 (V): C 175.212 175.212 177.898 -2.686 RESID 26 (V): CA 66.539 66.539 65.613 0.926 RESID 26 (V): CB 31.406 31.406 31.457 -0.052 RESID 26 (V): H 8.667 8.667 7.974 0.693 RESID 27 (S): N 112.988 112.988 115.070 -2.082 RESID 27 (S): HA 4.900 4.900 4.379 0.521 RESID 27 (S): C 172.256 172.256 174.893 -2.637 RESID 27 (S): CA 60.403 60.403 60.628 -0.225 RESID 27 (S): CB 63.131 63.131 63.253 -0.122 RESID 27 (S): H 8.138 8.138 7.720 0.418 RESID 28 (K): N 119.278 119.278 118.342 0.936 RESID 28 (K): HA 4.060 4.060 4.184 -0.124 RESID 28 (K): C 174.753 174.753 177.004 -2.251 RESID 28 (K): CA 57.899 57.899 57.391 0.508 RESID 28 (K): CB 32.223 32.223 32.253 -0.030 RESID 28 (K): H 7.077 7.077 7.430 -0.353 RESID 29 (K): N 116.136 116.136 117.171 -1.035 RESID 29 (K): HA 4.260 4.260 4.315 -0.055 RESID 29 (K): C 173.137 173.137 177.083 -3.946 RESID 29 (K): CA 55.008 55.008 57.551 -2.543 RESID 29 (K): CB 33.689 33.689 33.900 -0.211 RESID 29 (K): H 7.452 7.452 8.111 -0.659 RESID 30 (R): N 116.823 116.823 116.820 0.003 RESID 30 (R): HA 4.470 4.470 4.481 -0.011 RESID 30 (R): C 169.632 169.632 173.826 -4.194 RESID 30 (R): CA 54.380 54.380 54.924 -0.544 RESID 30 (R): CB 31.072 31.072 31.060 0.012 RESID 30 (R): H 8.079 8.079 7.606 0.473 RESID 31 (A): N 121.111 121.111 122.536 -1.425 RESID 31 (A): HA 4.460 4.460 4.733 -0.273 RESID 31 (A): C 175.120 175.120 176.539 -1.419 RESID 31 (A): CA 50.997 50.997 51.412 -0.415 RESID 31 (A): CB 18.095 18.095 19.106 -1.011 RESID 31 (A): H 7.929 7.929 8.346 -0.417 RESID 32 (I): N 123.829 123.829 124.381 -0.552 RESID 32 (I): HA 4.390 4.390 4.366 0.024 RESID 32 (I): C 173.398 173.398 174.237 -0.839 RESID 32 (I): CA 61.031 61.031 60.707 0.324 RESID 32 (I): CB 37.165 37.165 39.791 -2.626 RESID 32 (I): H 8.552 8.552 8.377 0.175 RESID 33 (K): N 130.536 130.536 128.993 1.543 RESID 33 (K): HA 4.020 4.020 4.480 -0.460 RESID 33 (K): C 174.009 174.009 175.142 -1.133 RESID 33 (K): CA 56.641 56.641 55.968 0.673 RESID 33 (K): CB 37.410 37.410 32.371 5.039 RESID 33 (K): H 9.444 9.444 8.417 1.027 RESID 34 (N): N 120.119 120.119 125.399 -5.280 RESID 34 (N): HA 4.780 4.780 4.919 -0.139 RESID 34 (N): C 171.824 171.824 175.095 -3.271 RESID 34 (N): CA 51.003 51.003 52.205 -1.202 RESID 34 (N): CB 38.288 38.288 39.882 -1.594 RESID 34 (N): H 8.724 8.724 8.574 0.150 RESID 35 (E): N 124.613 124.613 124.578 0.035 RESID 35 (E): HA 4.290 4.290 4.072 0.218 RESID 35 (E): C 174.770 174.770 177.475 -2.705 RESID 35 (E): CA 59.307 59.307 59.415 -0.108 RESID 35 (E): CB 28.756 28.756 29.882 -1.126 RESID 35 (E): H 8.860 8.860 8.818 0.042 RESID 36 (Q): N 118.117 118.117 120.438 -2.321 RESID 36 (Q): HA 4.780 4.780 4.191 0.589 RESID 36 (Q): C 176.083 176.083 178.329 -2.246 RESID 36 (Q): CA 59.141 59.141 58.858 0.283 RESID 36 (Q): CB 27.596 27.596 28.494 -0.898 RESID 36 (Q): H 8.346 8.346 8.230 0.116 RESID 37 (L): N 119.945 119.945 120.534 -0.589 RESID 37 (L): HA 4.100 4.100 4.130 -0.030 RESID 37 (L): C 175.096 175.096 178.399 -3.303 RESID 37 (L): CA 57.387 57.387 57.888 -0.501 RESID 37 (L): CB 41.203 41.203 41.429 -0.226 RESID 37 (L): H 7.469 7.469 8.193 -0.724 RESID 38 (L): N 119.102 119.102 119.584 -0.482 RESID 38 (L): HA 4.130 4.130 3.970 0.160 RESID 38 (L): C 175.531 175.531 178.909 -3.378 RESID 38 (L): CA 57.873 57.873 58.412 -0.539 RESID 38 (L): CB 40.865 40.865 41.064 -0.199 RESID 38 (L): H 7.110 7.110 7.771 -0.661 RESID 39 (Q): N 118.022 118.022 118.536 -0.514 RESID 39 (Q): HA 3.930 3.930 4.076 -0.146 RESID 39 (Q): C 175.315 175.315 178.853 -3.538 RESID 39 (Q): CA 59.511 59.511 59.510 0.001 RESID 39 (Q): CB 27.894 27.894 28.853 -0.959 RESID 39 (Q): H 8.579 8.579 7.774 0.805 RESID 40 (L): N 120.372 120.372 120.974 -0.602 RESID 40 (L): HA 3.940 3.940 4.005 -0.065 RESID 40 (L): C 176.514 176.514 179.101 -2.587 RESID 40 (L): CA 57.627 57.627 58.134 -0.507 RESID 40 (L): CB 42.048 42.048 42.225 -0.177 RESID 40 (L): H 7.890 7.890 8.315 -0.425 RESID 41 (I): N 120.723 120.723 118.963 1.760 RESID 41 (I): HA 4.140 4.140 3.686 0.454 RESID 41 (I): C 174.220 174.220 178.421 -4.201 RESID 41 (I): CA 66.019 66.019 64.134 1.885 RESID 41 (I): CB 38.279 38.279 36.591 1.688 RESID 41 (I): H 8.106 8.106 8.553 -0.447 RESID 42 (F): N 119.850 119.850 122.637 -2.787 RESID 42 (F): HA 4.780 4.780 4.045 0.735 RESID 42 (F): C 173.670 173.670 177.051 -3.381 RESID 42 (F): CA 62.896 62.896 61.860 1.036 RESID 42 (F): CB 40.018 40.018 38.666 1.353 RESID 42 (F): H 8.695 8.695 8.436 0.259 RESID 43 (K): N 115.976 115.976 117.746 -1.770 RESID 43 (K): HA 4.020 4.020 3.633 0.387 RESID 43 (K): C 175.313 175.313 177.934 -2.621 RESID 43 (K): CA 58.890 58.890 58.589 0.301 RESID 43 (K): CB 32.519 32.519 32.287 0.232 RESID 43 (K): H 8.405 8.405 7.689 0.716 RESID 44 (S): N 112.481 112.481 113.707 -1.226 RESID 44 (S): HA 4.100 4.100 4.132 -0.032 RESID 44 (S): C 172.469 172.469 175.864 -3.395 RESID 44 (S): CA 61.017 61.017 61.279 -0.262 RESID 44 (S): CB 63.450 63.450 63.726 -0.276 RESID 44 (S): H 7.492 7.492 7.741 -0.249 RESID 45 (I): N 120.793 120.793 118.609 2.184 RESID 45 (I): HA 3.560 3.560 2.792 0.768 RESID 45 (I): C 174.535 174.535 175.885 -1.350 RESID 45 (I): CA 62.775 62.775 63.386 -0.611 RESID 45 (I): CB 37.979 37.979 38.081 -0.102 RESID 45 (I): H 7.407 7.407 7.707 -0.300 RESID 46 (D): N 118.226 118.226 119.019 -0.793 RESID 46 (D): HA 4.400 4.400 4.389 0.011 RESID 46 (D): C 173.226 173.226 176.021 -2.795 RESID 46 (D): CA 52.245 52.245 54.345 -2.100 RESID 46 (D): CB 38.032 38.032 41.199 -3.167 RESID 46 (D): H 7.343 7.343 7.458 -0.115 RESID 47 (A): N 130.084 130.084 129.508 0.576 RESID 47 (A): HA 4.390 4.390 4.007 0.383 RESID 47 (A): C 176.299 176.299 177.972 -1.673 RESID 47 (A): CA 54.566 54.566 54.246 0.320 RESID 47 (A): CB 19.220 19.220 19.461 -0.241 RESID 47 (A): H 7.742 7.742 8.470 -0.728 RESID 48 (D): N 113.283 113.283 113.574 -0.291 RESID 48 (D): HA 4.600 4.600 4.619 -0.019 RESID 48 (D): C 175.111 175.111 177.051 -1.940 RESID 48 (D): CA 52.510 52.510 53.213 -0.703 RESID 48 (D): CB 39.439 39.439 41.096 -1.657 RESID 48 (D): H 8.038 8.038 7.814 0.224 RESID 49 (G): C 172.256 172.256 174.669 -2.413 RESID 49 (G): CA 46.734 46.734 45.741 0.993 RESID 49 (G): H 7.775 7.775 7.955 -0.180 RESID 50 (N): N 119.017 119.017 118.748 0.269 RESID 50 (N): HA 4.630 4.630 4.613 0.017 RESID 50 (N): C 173.670 173.670 176.653 -2.983 RESID 50 (N): CA 52.376 52.376 51.037 1.339 RESID 50 (N): CB 37.412 37.412 36.765 0.647 RESID 50 (N): H 8.155 8.155 7.934 0.221 RESID 51 (G): C 169.963 169.963 173.628 -3.665 RESID 51 (G): CA 45.237 45.237 47.208 -1.970 RESID 51 (G): H 10.668 10.668 8.656 2.012 RESID 52 (E): N 116.254 116.254 118.933 -2.679 RESID 52 (E): HA 4.960 4.960 5.026 -0.066 RESID 52 (E): C 171.378 171.378 175.236 -3.858 RESID 52 (E): CA 53.307 53.307 54.233 -0.925 RESID 52 (E): CB 33.081 33.081 32.308 0.773 RESID 52 (E): H 7.579 7.579 8.268 -0.690 RESID 53 (I): N 126.770 126.770 121.940 4.830 RESID 53 (I): HA 4.980 4.980 4.951 0.029 RESID 53 (I): C 172.922 172.922 176.344 -3.422 RESID 53 (I): CA 59.646 59.646 61.073 -1.427 RESID 53 (I): CB 38.017 38.017 38.693 -0.676 RESID 53 (I): H 9.661 9.661 9.053 0.608 RESID 54 (D): N 128.225 128.225 127.001 1.224 RESID 54 (D): HA 4.910 4.910 5.195 -0.285 RESID 54 (D): C 173.562 173.562 178.018 -4.456 RESID 54 (D): CA 51.892 51.892 53.433 -1.541 RESID 54 (D): CB 41.900 41.900 41.567 0.333 RESID 54 (D): H 8.771 8.771 9.227 -0.456 RESID 55 (Q): N 116.090 116.090 121.230 -5.140 RESID 55 (Q): HA 3.340 3.340 2.708 0.632 RESID 55 (Q): C 175.643 175.643 177.615 -1.972 RESID 55 (Q): CA 59.645 59.645 59.677 -0.032 RESID 55 (Q): CB 27.897 27.897 28.120 -0.223 RESID 55 (Q): H 8.563 8.563 8.591 -0.028 RESID 56 (N): N 119.830 119.830 119.353 0.477 RESID 56 (N): HA 4.770 4.770 4.338 0.432 RESID 56 (N): C 178.242 178.242 177.681 0.561 RESID 56 (N): CA 55.887 55.887 56.189 -0.302 RESID 56 (N): CB 38.263 38.263 37.536 0.727 RESID 56 (N): H 8.205 8.205 8.706 -0.501 RESID 57 (E): N 123.242 123.242 120.298 2.944 RESID 57 (E): HA 4.010 4.010 3.974 0.036 RESID 57 (E): C 177.498 177.498 179.081 -1.583 RESID 57 (E): CA 58.640 58.640 59.428 -0.788 RESID 57 (E): CB 29.624 29.624 29.431 0.193 RESID 57 (E): H 9.079 9.079 8.051 1.028 RESID 58 (F): N 119.057 119.057 120.632 -1.575 RESID 58 (F): HA 4.030 4.030 4.301 -0.271 RESID 58 (F): C 173.784 173.784 177.262 -3.478 RESID 58 (F): CA 61.744 61.744 61.519 0.225 RESID 58 (F): CB 39.581 39.581 39.029 0.552 RESID 58 (F): H 8.795 8.795 8.321 0.474 RESID 59 (A): N 120.919 120.919 121.927 -1.008 RESID 59 (A): HA 3.960 3.960 4.110 -0.150 RESID 59 (A): C 177.602 177.602 179.450 -1.848 RESID 59 (A): CA 54.928 54.928 55.052 -0.124 RESID 59 (A): CB 17.791 17.791 18.353 -0.562 RESID 59 (A): H 8.158 8.158 8.454 -0.296 RESID 60 (K): N 116.767 116.767 116.585 0.182 RESID 60 (K): HA 4.050 4.050 4.108 -0.058 RESID 60 (K): C 175.309 175.309 178.334 -3.025 RESID 60 (K): CA 58.274 58.274 57.816 0.458 RESID 60 (K): CB 32.221 32.221 32.536 -0.315 RESID 60 (K): H 7.554 7.554 7.884 -0.330 RESID 61 (F): N 118.086 118.086 120.634 -2.548 RESID 61 (F): HA 4.490 4.490 4.296 0.194 RESID 61 (F): C 173.559 173.559 175.420 -1.861 RESID 61 (F): CA 58.521 58.521 57.972 0.549 RESID 61 (F): CB 40.039 40.039 39.716 0.323 RESID 61 (F): H 7.231 7.231 7.672 -0.441 RESID 62 (Y): N 120.802 120.802 122.248 -1.446 RESID 62 (Y): HA 4.470 4.470 3.630 0.840 RESID 62 (Y): C 173.559 173.559 175.652 -2.093 RESID 62 (Y): CA 60.888 60.888 59.867 1.021 RESID 62 (Y): CB 38.274 38.274 37.926 0.348 RESID 62 (Y): H 8.301 8.301 7.813 0.488 RESID 63 (G): N 132.741 132.741 115.877 16.864 RESID 63 (G): C 172.799 172.799 174.993 -2.194 RESID 63 (G): CA 46.252 46.252 45.167 1.085 RESID 63 (G): H 8.293 8.293 7.965 0.328 RESID 64 (S): N 115.064 115.064 115.365 -0.301 RESID 64 (S): HA 4.780 4.780 4.582 0.198 RESID 64 (S): C 170.939 170.939 175.388 -4.449 RESID 64 (S): CA 60.525 60.525 58.056 2.469 RESID 64 (S): CB 63.430 63.430 63.597 -0.167 RESID 64 (S): H 7.833 7.833 7.669 0.164 RESID 65 (I): N 112.928 112.928 121.227 -8.299 RESID 65 (I): HA 4.260 4.260 4.142 0.118 RESID 65 (I): C 175.695 175.695 175.396 0.299 RESID 65 (I): CA 59.752 59.752 61.231 -1.480 RESID 65 (I): CB 39.722 39.722 37.963 1.759 RESID 65 (I): H 6.935 6.935 7.779 -0.844 N HA C CA CB H RESID 6 (F): -2.327 -0.108 -1.464 1.712 0.188 -0.882 RESID 7 (K): -2.539 0.040 -3.076 -0.212 -0.062 -0.136 RESID 8 (E): -1.187 -0.188 -3.407 -0.533 -0.496 -0.456 RESID 9 (I): 1.489 -0.239 1.119 1.210 0.960 -0.413 RESID 10 (D): -2.693 -0.796 -2.762 -1.449 -0.813 0.184 RESID 11 (V): 0.320 0.098 -1.797 -0.071 0.199 0.067 RESID 12 (N): -2.254 0.113 -2.907 -0.931 -0.679 -0.269 RESID 13 (G): 0.687 ----- -2.947 0.329 ----- -0.436 RESID 14 (D): -0.747 -0.093 -2.849 -0.518 -1.177 0.068 RESID 15 (G): 11.038 ----- -3.638 0.038 ----- 1.519 RESID 16 (A): 0.668 -0.747 -3.397 -1.032 -0.364 0.035 RESID 17 (V): 5.679 0.135 -2.536 0.685 -1.677 0.623 RESID 18 (S): 2.236 -0.083 -3.844 -2.067 1.700 0.428 RESID 19 (Y): 3.486 1.178 -3.198 1.502 0.530 1.271 RESID 20 (E): -2.325 0.994 -1.515 0.151 0.065 1.173 RESID 21 (E): 0.972 0.816 -1.291 -0.551 -1.126 -0.069 RESID 22 (V): 2.379 0.019 -4.248 1.151 -0.204 -0.223 RESID 23 (K): 1.749 -0.488 -3.265 1.295 -0.302 0.880 RESID 24 (A): -0.882 -0.179 -3.178 -0.320 -0.193 0.152 RESID 25 (F): -0.088 0.086 -4.006 0.821 1.124 -0.892 RESID 26 (V): -0.892 -0.548 -2.686 0.926 -0.052 0.693 RESID 27 (S): -2.082 0.521 -2.637 -0.225 -0.122 0.418 RESID 28 (K): 0.936 -0.124 -2.251 0.508 -0.030 -0.353 RESID 29 (K): -1.035 -0.055 -3.946 -2.543 -0.211 -0.659 RESID 30 (R): 0.003 -0.011 -4.194 -0.544 0.012 0.473 RESID 31 (A): -1.425 -0.273 -1.419 -0.415 -1.011 -0.417 RESID 32 (I): -0.552 0.024 -0.839 0.324 -2.626 0.175 RESID 33 (K): 1.543 -0.460 -1.133 0.673 5.039 1.027 RESID 34 (N): -5.280 -0.139 -3.271 -1.202 -1.594 0.150 RESID 35 (E): 0.035 0.218 -2.705 -0.108 -1.126 0.042 RESID 36 (Q): -2.321 0.589 -2.246 0.283 -0.898 0.116 RESID 37 (L): -0.589 -0.030 -3.303 -0.501 -0.226 -0.724 RESID 38 (L): -0.482 0.160 -3.378 -0.539 -0.199 -0.661 RESID 39 (Q): -0.514 -0.146 -3.538 0.001 -0.959 0.805 RESID 40 (L): -0.602 -0.065 -2.587 -0.507 -0.177 -0.425 RESID 41 (I): 1.760 0.454 -4.201 1.885 1.688 -0.447 RESID 42 (F): -2.787 0.735 -3.381 1.036 1.353 0.259 RESID 43 (K): -1.770 0.387 -2.621 0.301 0.232 0.716 RESID 44 (S): -1.226 -0.032 -3.395 -0.262 -0.276 -0.249 RESID 45 (I): 2.184 0.768 -1.350 -0.611 -0.102 -0.300 RESID 46 (D): -0.793 0.011 -2.795 -2.100 -3.167 -0.115 RESID 47 (A): 0.576 0.383 -1.673 0.320 -0.241 -0.728 RESID 48 (D): -0.291 -0.019 -1.940 -0.703 -1.657 0.224 RESID 49 (G): ----- ----- -2.413 0.993 ----- -0.180 RESID 50 (N): 0.269 0.017 -2.983 1.339 0.647 0.221 RESID 51 (G): ----- ----- -3.665 -1.970 ----- 2.012 RESID 52 (E): -2.679 -0.066 -3.858 -0.925 0.773 -0.690 RESID 53 (I): 4.830 0.029 -3.422 -1.427 -0.676 0.608 RESID 54 (D): 1.224 -0.285 -4.456 -1.541 0.333 -0.456 RESID 55 (Q): -5.140 0.632 -1.972 -0.032 -0.223 -0.028 RESID 56 (N): 0.477 0.432 0.561 -0.302 0.727 -0.501 RESID 57 (E): 2.944 0.036 -1.583 -0.788 0.193 1.028 RESID 58 (F): -1.575 -0.271 -3.478 0.225 0.552 0.474 RESID 59 (A): -1.008 -0.150 -1.848 -0.124 -0.562 -0.296 RESID 60 (K): 0.182 -0.058 -3.025 0.458 -0.315 -0.330 RESID 61 (F): -2.548 0.194 -1.861 0.549 0.323 -0.441 RESID 62 (Y): -1.446 0.840 -2.093 1.021 0.348 0.488 RESID 63 (G): 16.864 ----- -2.194 1.085 ----- 0.328 RESID 64 (S): -0.301 0.198 -4.449 2.469 -0.167 0.164 RESID 65 (I): -8.299 0.118 0.299 -1.480 1.759 -0.844 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 59 Average Difference: -0.126 +/- 3.545 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 62 Average Difference: -0.152 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 2.883 ppm Count: 60 Average Difference: 2.636 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 61 Average Difference: 0.024 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 56 Average Difference: 0.070 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 61 Average Difference: -0.069 +/- 0.618 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.669 3.000 RESID 5 (L): HA 4.210 4.210 4.037 0.173 RESID 5 (L): CA 58.825 58.825 57.227 1.598 RESID 5 (L): CB 42.265 42.265 41.257 1.008 RESID 5 (L): H 7.998 7.998 7.972 0.026 RESID 6 (F): N 117.996 117.996 119.945 -1.949 RESID 6 (F): HA 3.860 3.860 3.795 0.065 RESID 6 (F): C 175.520 175.520 176.903 -1.383 RESID 6 (F): CA 63.214 63.214 61.220 1.994 RESID 6 (F): CB 39.018 39.018 38.699 0.319 RESID 6 (F): H 7.276 7.276 8.162 -0.886 RESID 7 (K): N 114.616 114.616 118.633 -4.017 RESID 7 (K): HA 3.961 3.961 3.880 0.081 RESID 7 (K): C 175.105 175.105 177.941 -2.836 RESID 7 (K): CA 58.770 58.770 58.769 0.001 RESID 7 (K): CB 32.237 32.237 32.253 -0.016 RESID 7 (K): H 7.523 7.523 7.590 -0.067 RESID 8 (E): N 117.996 117.996 119.275 -1.279 RESID 8 (E): HA 3.860 3.860 4.039 -0.179 RESID 8 (E): C 174.994 174.994 178.300 -3.306 RESID 8 (E): CA 58.259 58.259 58.717 -0.458 RESID 8 (E): CB 29.303 29.303 29.939 -0.636 RESID 8 (E): H 7.276 7.276 7.744 -0.468 RESID 9 (I): N 117.880 117.880 115.880 2.000 RESID 9 (I): HA 3.442 3.442 3.691 -0.249 RESID 9 (I): C 177.620 177.620 176.552 1.068 RESID 9 (I): CA 63.411 63.411 62.015 1.396 RESID 9 (I): CB 37.711 37.711 36.903 0.808 RESID 9 (I): H 7.166 7.166 7.413 -0.247 RESID 10 (D): N 119.154 119.154 121.769 -2.615 RESID 10 (D): HA 3.852 3.852 4.488 -0.636 RESID 10 (D): C 174.446 174.446 177.138 -2.692 RESID 10 (D): CA 52.387 52.387 53.654 -1.267 RESID 10 (D): CB 38.297 38.297 38.894 -0.597 RESID 10 (D): H 7.629 7.629 7.400 0.229 RESID 11 (V): N 124.080 124.080 123.208 0.872 RESID 11 (V): HA 3.810 3.810 3.714 0.096 RESID 11 (V): C 174.883 174.883 176.607 -1.724 RESID 11 (V): CA 64.888 64.888 64.821 0.067 RESID 11 (V): CB 31.920 31.920 31.705 0.215 RESID 11 (V): H 7.956 7.956 7.751 0.205 RESID 12 (N): N 114.490 114.490 116.787 -2.297 RESID 12 (N): HA 4.760 4.760 4.624 0.136 RESID 12 (N): C 173.671 173.671 176.474 -2.803 RESID 12 (N): CA 51.618 51.618 52.454 -0.836 RESID 12 (N): CB 36.572 36.572 37.211 -0.639 RESID 12 (N): H 7.630 7.630 7.853 -0.223 RESID 13 (G): N 109.255 109.255 108.745 0.510 RESID 13 (G): C 172.031 172.031 174.840 -2.809 RESID 13 (G): CA 46.998 46.998 46.584 0.414 RESID 13 (G): H 7.643 7.643 7.898 -0.255 RESID 14 (D): N 118.441 118.441 118.979 -0.538 RESID 14 (D): HA 4.530 4.530 4.640 -0.110 RESID 14 (D): C 174.877 174.877 177.526 -2.649 RESID 14 (D): CA 52.873 52.873 53.078 -0.205 RESID 14 (D): CB 40.029 40.029 41.335 -1.306 RESID 14 (D): H 7.956 7.956 7.789 0.167 RESID 15 (G): N 118.441 118.441 107.415 11.026 RESID 15 (G): C 169.627 169.627 173.203 -3.576 RESID 15 (G): CA 45.873 45.873 45.716 0.157 RESID 15 (G): H 10.286 10.286 8.763 1.523 RESID 16 (A): N 122.512 122.512 121.690 0.822 RESID 16 (A): HA 4.930 4.930 5.726 -0.796 RESID 16 (A): C 172.696 172.696 175.973 -3.277 RESID 16 (A): CA 49.879 49.879 50.760 -0.881 RESID 16 (A): CB 22.138 22.138 22.618 -0.480 RESID 16 (A): H 7.883 7.883 7.969 -0.086 RESID 17 (V): N 124.615 124.615 118.540 6.075 RESID 17 (V): HA 4.940 4.940 4.863 0.077 RESID 17 (V): C 172.461 172.461 175.249 -2.788 RESID 17 (V): CA 60.441 60.441 59.431 1.010 RESID 17 (V): CB 32.536 32.536 34.021 -1.485 RESID 17 (V): H 9.373 9.373 8.761 0.612 RESID 18 (S): N 125.090 125.090 122.158 2.932 RESID 18 (S): HA 4.970 4.970 5.145 -0.175 RESID 18 (S): C 172.145 172.145 176.194 -4.049 RESID 18 (S): CA 55.641 55.641 57.374 -1.733 RESID 18 (S): CB 66.313 66.313 65.105 1.208 RESID 18 (S): H 8.885 8.885 7.942 0.943 RESID 19 (Y): N 123.319 123.319 120.053 3.266 RESID 19 (Y): HA 4.960 4.960 4.115 0.845 RESID 19 (Y): C 174.218 174.218 177.452 -3.234 RESID 19 (Y): CA 62.398 62.398 61.172 1.226 RESID 19 (Y): CB 36.859 36.859 36.664 0.195 RESID 19 (Y): H 9.180 9.180 8.174 1.006 RESID 20 (E): N 117.323 117.323 119.393 -2.070 RESID 20 (E): HA 4.780 4.780 3.774 1.006 RESID 20 (E): C 177.285 177.285 179.006 -1.721 RESID 20 (E): CA 59.770 59.770 59.667 0.103 RESID 20 (E): CB 28.465 28.465 28.473 -0.008 RESID 20 (E): H 8.520 8.520 7.524 0.996 RESID 21 (E): N 120.067 120.067 118.641 1.426 RESID 21 (E): HA 4.780 4.780 3.892 0.888 RESID 21 (E): C 177.617 177.617 179.047 -1.430 RESID 21 (E): CA 58.901 58.901 59.392 -0.491 RESID 21 (E): CB 27.898 27.898 29.218 -1.320 RESID 21 (E): H 7.738 7.738 7.421 0.317 RESID 22 (V): N 122.931 122.931 120.401 2.530 RESID 22 (V): HA 3.500 3.500 3.844 -0.344 RESID 22 (V): C 173.899 173.899 178.133 -4.234 RESID 22 (V): CA 67.530 67.530 66.900 0.630 RESID 22 (V): CB 30.781 30.781 31.247 -0.466 RESID 22 (V): H 8.110 8.110 8.038 0.072 RESID 23 (K): N 120.609 120.609 118.611 1.998 RESID 23 (K): HA 3.500 3.500 3.988 -0.488 RESID 23 (K): C 175.965 175.965 179.421 -3.456 RESID 23 (K): CA 60.155 60.155 59.417 0.738 RESID 23 (K): CB 31.640 31.640 31.931 -0.291 RESID 23 (K): H 8.613 8.613 7.936 0.677 RESID 24 (A): N 121.619 121.619 122.436 -0.817 RESID 24 (A): HA 4.020 4.020 4.149 -0.129 RESID 24 (A): C 176.843 176.843 179.696 -2.853 RESID 24 (A): CA 54.755 54.755 54.979 -0.224 RESID 24 (A): CB 18.084 18.084 18.121 -0.037 RESID 24 (A): H 8.038 8.038 7.856 0.182 RESID 25 (F): N 118.380 118.380 119.484 -1.104 RESID 25 (F): HA 4.220 4.220 4.175 0.045 RESID 25 (F): C 174.657 174.657 178.235 -3.578 RESID 25 (F): CA 61.143 61.143 59.782 1.361 RESID 25 (F): CB 39.566 39.566 38.820 0.746 RESID 25 (F): H 7.668 7.668 8.049 -0.381 RESID 26 (V): N 117.975 117.975 118.930 -0.955 RESID 26 (V): HA 3.180 3.180 3.739 -0.559 RESID 26 (V): C 175.212 175.212 178.345 -3.133 RESID 26 (V): CA 66.539 66.539 65.253 1.286 RESID 26 (V): CB 31.406 31.406 30.882 0.524 RESID 26 (V): H 8.667 8.667 7.913 0.754 RESID 27 (S): N 112.988 112.988 115.696 -2.708 RESID 27 (S): HA 4.900 4.900 4.458 0.442 RESID 27 (S): C 172.256 172.256 174.862 -2.606 RESID 27 (S): CA 60.403 60.403 60.981 -0.578 RESID 27 (S): CB 63.131 63.131 63.235 -0.104 RESID 27 (S): H 8.138 8.138 7.739 0.399 RESID 28 (K): N 119.278 119.278 118.429 0.849 RESID 28 (K): HA 4.060 4.060 4.217 -0.157 RESID 28 (K): C 174.753 174.753 177.406 -2.653 RESID 28 (K): CA 57.899 57.899 57.501 0.398 RESID 28 (K): CB 32.223 32.223 32.334 -0.111 RESID 28 (K): H 7.077 7.077 7.416 -0.339 RESID 29 (K): N 116.136 116.136 117.051 -0.915 RESID 29 (K): HA 4.260 4.260 4.460 -0.200 RESID 29 (K): C 173.137 173.137 176.456 -3.319 RESID 29 (K): CA 55.008 55.008 56.759 -1.751 RESID 29 (K): CB 33.689 33.689 34.110 -0.421 RESID 29 (K): H 7.452 7.452 8.080 -0.628 RESID 30 (R): N 116.823 116.823 116.083 0.740 RESID 30 (R): HA 4.470 4.470 4.471 -0.001 RESID 30 (R): C 169.632 169.632 173.393 -3.761 RESID 30 (R): CA 54.380 54.380 55.321 -0.940 RESID 30 (R): CB 31.072 31.072 31.550 -0.478 RESID 30 (R): H 8.079 8.079 7.628 0.451 RESID 31 (A): N 121.111 121.111 123.127 -2.016 RESID 31 (A): HA 4.460 4.460 4.785 -0.325 RESID 31 (A): C 175.120 175.120 176.864 -1.744 RESID 31 (A): CA 50.997 50.997 51.416 -0.419 RESID 31 (A): CB 18.095 18.095 18.802 -0.707 RESID 31 (A): H 7.929 7.929 8.361 -0.432 RESID 32 (I): N 123.829 123.829 120.551 3.278 RESID 32 (I): HA 4.390 4.390 4.496 -0.106 RESID 32 (I): C 173.398 173.398 174.917 -1.519 RESID 32 (I): CA 61.031 61.031 60.758 0.273 RESID 32 (I): CB 37.165 37.165 39.740 -2.575 RESID 32 (I): H 8.552 8.552 8.113 0.439 RESID 33 (K): N 130.536 130.536 128.334 2.202 RESID 33 (K): HA 4.020 4.020 4.410 -0.390 RESID 33 (K): C 174.009 174.009 175.693 -1.684 RESID 33 (K): CA 56.641 56.641 56.406 0.235 RESID 33 (K): CB 37.410 37.410 32.450 4.960 RESID 33 (K): H 9.444 9.444 8.624 0.820 RESID 34 (N): N 120.119 120.119 125.212 -5.093 RESID 34 (N): HA 4.780 4.780 4.917 -0.137 RESID 34 (N): C 171.824 171.824 175.139 -3.315 RESID 34 (N): CA 51.003 51.003 52.388 -1.385 RESID 34 (N): CB 38.288 38.288 39.913 -1.625 RESID 34 (N): H 8.724 8.724 8.566 0.158 RESID 35 (E): N 124.613 124.613 124.764 -0.151 RESID 35 (E): HA 4.290 4.290 4.103 0.187 RESID 35 (E): C 174.770 174.770 177.545 -2.775 RESID 35 (E): CA 59.307 59.307 59.408 -0.101 RESID 35 (E): CB 28.756 28.756 29.668 -0.911 RESID 35 (E): H 8.860 8.860 8.853 0.007 RESID 36 (Q): N 118.117 118.117 120.136 -2.019 RESID 36 (Q): HA 4.780 4.780 4.224 0.556 RESID 36 (Q): C 176.083 176.083 178.496 -2.413 RESID 36 (Q): CA 59.141 59.141 59.125 0.016 RESID 36 (Q): CB 27.596 27.596 28.404 -0.807 RESID 36 (Q): H 8.346 8.346 8.550 -0.204 RESID 37 (L): N 119.945 119.945 119.862 0.083 RESID 37 (L): HA 4.100 4.100 4.066 0.033 RESID 37 (L): C 175.096 175.096 179.292 -4.196 RESID 37 (L): CA 57.387 57.387 57.566 -0.179 RESID 37 (L): CB 41.203 41.203 41.162 0.041 RESID 37 (L): H 7.469 7.469 8.302 -0.833 RESID 38 (L): N 119.102 119.102 119.848 -0.746 RESID 38 (L): HA 4.130 4.130 4.008 0.122 RESID 38 (L): C 175.531 175.531 179.009 -3.478 RESID 38 (L): CA 57.873 57.873 58.361 -0.488 RESID 38 (L): CB 40.865 40.865 41.110 -0.245 RESID 38 (L): H 7.110 7.110 7.857 -0.747 RESID 39 (Q): N 118.022 118.022 118.454 -0.432 RESID 39 (Q): HA 3.930 3.930 4.064 -0.134 RESID 39 (Q): C 175.315 175.315 178.906 -3.591 RESID 39 (Q): CA 59.511 59.511 59.405 0.106 RESID 39 (Q): CB 27.894 27.894 28.818 -0.924 RESID 39 (Q): H 8.579 8.579 7.813 0.766 RESID 40 (L): N 120.372 120.372 120.972 -0.600 RESID 40 (L): HA 3.940 3.940 4.019 -0.079 RESID 40 (L): C 176.514 176.514 179.237 -2.723 RESID 40 (L): CA 57.627 57.627 58.122 -0.495 RESID 40 (L): CB 42.048 42.048 42.216 -0.168 RESID 40 (L): H 7.890 7.890 8.407 -0.517 RESID 41 (I): N 120.723 120.723 119.117 1.606 RESID 41 (I): HA 4.140 4.140 3.638 0.502 RESID 41 (I): C 174.220 174.220 177.964 -3.744 RESID 41 (I): CA 66.019 66.019 65.341 0.678 RESID 41 (I): CB 38.279 38.279 37.874 0.405 RESID 41 (I): H 8.106 8.106 8.513 -0.407 RESID 42 (F): N 119.850 119.850 122.082 -2.232 RESID 42 (F): HA 4.780 4.780 4.096 0.684 RESID 42 (F): C 173.670 173.670 177.068 -3.398 RESID 42 (F): CA 62.896 62.896 61.959 0.937 RESID 42 (F): CB 40.018 40.018 38.866 1.152 RESID 42 (F): H 8.695 8.695 8.364 0.331 RESID 43 (K): N 115.976 115.976 117.425 -1.449 RESID 43 (K): HA 4.020 4.020 3.677 0.343 RESID 43 (K): C 175.313 175.313 177.922 -2.609 RESID 43 (K): CA 58.890 58.890 58.845 0.045 RESID 43 (K): CB 32.519 32.519 32.407 0.112 RESID 43 (K): H 8.405 8.405 7.732 0.673 RESID 44 (S): N 112.481 112.481 113.934 -1.453 RESID 44 (S): HA 4.100 4.100 4.167 -0.067 RESID 44 (S): C 172.469 172.469 175.859 -3.390 RESID 44 (S): CA 61.017 61.017 60.900 0.117 RESID 44 (S): CB 63.450 63.450 63.610 -0.160 RESID 44 (S): H 7.492 7.492 7.680 -0.188 RESID 45 (I): N 120.793 120.793 118.185 2.608 RESID 45 (I): HA 3.560 3.560 2.490 1.070 RESID 45 (I): C 174.535 174.535 175.779 -1.244 RESID 45 (I): CA 62.775 62.775 63.461 -0.686 RESID 45 (I): CB 37.979 37.979 38.234 -0.255 RESID 45 (I): H 7.407 7.407 7.835 -0.428 RESID 46 (D): N 118.226 118.226 118.875 -0.649 RESID 46 (D): HA 4.400 4.400 4.507 -0.107 RESID 46 (D): C 173.226 173.226 175.848 -2.622 RESID 46 (D): CA 52.245 52.245 53.617 -1.372 RESID 46 (D): CB 38.032 38.032 41.460 -3.428 RESID 46 (D): H 7.343 7.343 7.404 -0.061 RESID 47 (A): N 130.084 130.084 129.477 0.607 RESID 47 (A): HA 4.390 4.390 3.995 0.395 RESID 47 (A): C 176.299 176.299 177.976 -1.677 RESID 47 (A): CA 54.566 54.566 54.312 0.254 RESID 47 (A): CB 19.220 19.220 19.442 -0.222 RESID 47 (A): H 7.742 7.742 8.546 -0.804 RESID 48 (D): N 113.283 113.283 113.562 -0.279 RESID 48 (D): HA 4.600 4.600 4.630 -0.030 RESID 48 (D): C 175.111 175.111 177.035 -1.924 RESID 48 (D): CA 52.510 52.510 53.243 -0.733 RESID 48 (D): CB 39.439 39.439 41.142 -1.703 RESID 48 (D): H 8.038 8.038 7.827 0.211 RESID 49 (G): C 172.256 172.256 174.708 -2.452 RESID 49 (G): CA 46.734 46.734 45.732 1.002 RESID 49 (G): H 7.775 7.775 7.940 -0.165 RESID 50 (N): N 119.017 119.017 118.785 0.232 RESID 50 (N): HA 4.630 4.630 4.642 -0.012 RESID 50 (N): C 173.670 173.670 176.699 -3.029 RESID 50 (N): CA 52.376 52.376 51.128 1.248 RESID 50 (N): CB 37.412 37.412 36.805 0.607 RESID 50 (N): H 8.155 8.155 7.936 0.219 RESID 51 (G): C 169.963 169.963 173.662 -3.699 RESID 51 (G): CA 45.237 45.237 47.257 -2.020 RESID 51 (G): H 10.668 10.668 8.745 1.923 RESID 52 (E): N 116.254 116.254 119.004 -2.750 RESID 52 (E): HA 4.960 4.960 5.084 -0.124 RESID 52 (E): C 171.378 171.378 175.279 -3.901 RESID 52 (E): CA 53.307 53.307 54.256 -0.949 RESID 52 (E): CB 33.081 33.081 32.355 0.726 RESID 52 (E): H 7.579 7.579 8.308 -0.729 RESID 53 (I): N 126.770 126.770 121.948 4.822 RESID 53 (I): HA 4.980 4.980 4.988 -0.008 RESID 53 (I): C 172.922 172.922 176.442 -3.520 RESID 53 (I): CA 59.646 59.646 61.095 -1.449 RESID 53 (I): CB 38.017 38.017 38.822 -0.805 RESID 53 (I): H 9.661 9.661 9.105 0.556 RESID 54 (D): N 128.225 128.225 127.212 1.013 RESID 54 (D): HA 4.910 4.910 5.226 -0.316 RESID 54 (D): C 173.562 173.562 178.108 -4.546 RESID 54 (D): CA 51.892 51.892 53.473 -1.581 RESID 54 (D): CB 41.900 41.900 41.643 0.257 RESID 54 (D): H 8.771 8.771 9.325 -0.554 RESID 55 (Q): N 116.090 116.090 120.644 -4.554 RESID 55 (Q): HA 3.340 3.340 2.696 0.644 RESID 55 (Q): C 175.643 175.643 177.635 -1.992 RESID 55 (Q): CA 59.645 59.645 59.613 0.032 RESID 55 (Q): CB 27.897 27.897 28.244 -0.347 RESID 55 (Q): H 8.563 8.563 8.532 0.031 RESID 56 (N): N 119.830 119.830 119.495 0.335 RESID 56 (N): HA 4.770 4.770 4.348 0.422 RESID 56 (N): C 178.242 178.242 177.726 0.516 RESID 56 (N): CA 55.887 55.887 56.304 -0.417 RESID 56 (N): CB 38.263 38.263 37.484 0.779 RESID 56 (N): H 8.205 8.205 8.678 -0.473 RESID 57 (E): N 123.242 123.242 120.361 2.881 RESID 57 (E): HA 4.010 4.010 3.982 0.028 RESID 57 (E): C 177.498 177.498 179.104 -1.606 RESID 57 (E): CA 58.640 58.640 59.387 -0.747 RESID 57 (E): CB 29.624 29.624 29.461 0.163 RESID 57 (E): H 9.079 9.079 8.069 1.010 RESID 58 (F): N 119.057 119.057 120.663 -1.606 RESID 58 (F): HA 4.030 4.030 4.370 -0.340 RESID 58 (F): C 173.784 173.784 177.386 -3.602 RESID 58 (F): CA 61.744 61.744 61.508 0.236 RESID 58 (F): CB 39.581 39.581 39.032 0.549 RESID 58 (F): H 8.795 8.795 8.338 0.457 RESID 59 (A): N 120.919 120.919 121.971 -1.052 RESID 59 (A): HA 3.960 3.960 4.067 -0.107 RESID 59 (A): C 177.602 177.602 179.405 -1.803 RESID 59 (A): CA 54.928 54.928 55.028 -0.100 RESID 59 (A): CB 17.791 17.791 18.340 -0.549 RESID 59 (A): H 8.158 8.158 8.268 -0.110 RESID 60 (K): N 116.767 116.767 115.765 1.002 RESID 60 (K): HA 4.050 4.050 4.082 -0.032 RESID 60 (K): C 175.309 175.309 177.906 -2.597 RESID 60 (K): CA 58.274 58.274 58.056 0.218 RESID 60 (K): CB 32.221 32.221 32.500 -0.279 RESID 60 (K): H 7.554 7.554 8.002 -0.448 RESID 61 (F): N 118.086 118.086 119.395 -1.309 RESID 61 (F): HA 4.490 4.490 4.254 0.236 RESID 61 (F): C 173.559 173.559 175.726 -2.167 RESID 61 (F): CA 58.521 58.521 57.369 1.152 RESID 61 (F): CB 40.039 40.039 39.824 0.215 RESID 61 (F): H 7.231 7.231 7.576 -0.345 RESID 62 (Y): N 120.802 120.802 122.389 -1.587 RESID 62 (Y): HA 4.470 4.470 3.631 0.839 RESID 62 (Y): C 173.559 173.559 175.637 -2.078 RESID 62 (Y): CA 60.888 60.888 59.740 1.148 RESID 62 (Y): CB 38.274 38.274 37.834 0.440 RESID 62 (Y): H 8.301 8.301 7.908 0.393 RESID 63 (G): N 132.741 132.741 115.517 17.224 RESID 63 (G): C 172.799 172.799 174.528 -1.729 RESID 63 (G): CA 46.252 46.252 44.932 1.320 RESID 63 (G): H 8.293 8.293 7.883 0.410 RESID 64 (S): N 115.064 115.064 114.778 0.286 RESID 64 (S): HA 4.780 4.780 4.540 0.240 RESID 64 (S): C 170.939 170.939 175.487 -4.548 RESID 64 (S): CA 60.525 60.525 57.380 3.145 RESID 64 (S): CB 63.430 63.430 63.414 0.016 RESID 64 (S): H 7.833 7.833 7.535 0.298 RESID 65 (I): N 112.928 112.928 120.974 -8.046 RESID 65 (I): HA 4.260 4.260 4.132 0.128 RESID 65 (I): C 175.695 175.695 175.367 0.328 RESID 65 (I): CA 59.752 59.752 61.228 -1.476 RESID 65 (I): CB 39.722 39.722 37.812 1.910 RESID 65 (I): H 6.935 6.935 7.839 -0.904 N HA C CA CB H RESID 6 (F): -1.949 0.065 -1.383 1.994 0.319 -0.886 RESID 7 (K): -4.017 0.081 -2.836 0.001 -0.016 -0.067 RESID 8 (E): -1.279 -0.179 -3.306 -0.458 -0.636 -0.468 RESID 9 (I): 2.000 -0.249 1.068 1.396 0.808 -0.247 RESID 10 (D): -2.615 -0.636 -2.692 -1.267 -0.597 0.229 RESID 11 (V): 0.872 0.096 -1.724 0.067 0.215 0.205 RESID 12 (N): -2.297 0.136 -2.803 -0.836 -0.639 -0.223 RESID 13 (G): 0.510 ----- -2.809 0.414 ----- -0.255 RESID 14 (D): -0.538 -0.110 -2.649 -0.205 -1.306 0.167 RESID 15 (G): 11.026 ----- -3.576 0.157 ----- 1.523 RESID 16 (A): 0.822 -0.796 -3.277 -0.881 -0.480 -0.086 RESID 17 (V): 6.075 0.077 -2.788 1.010 -1.485 0.612 RESID 18 (S): 2.932 -0.175 -4.049 -1.733 1.208 0.943 RESID 19 (Y): 3.266 0.845 -3.234 1.226 0.195 1.006 RESID 20 (E): -2.070 1.006 -1.721 0.103 -0.008 0.996 RESID 21 (E): 1.426 0.888 -1.430 -0.491 -1.320 0.317 RESID 22 (V): 2.530 -0.344 -4.234 0.630 -0.466 0.072 RESID 23 (K): 1.998 -0.488 -3.456 0.738 -0.291 0.677 RESID 24 (A): -0.817 -0.129 -2.853 -0.224 -0.037 0.182 RESID 25 (F): -1.104 0.045 -3.578 1.361 0.746 -0.381 RESID 26 (V): -0.955 -0.559 -3.133 1.286 0.524 0.754 RESID 27 (S): -2.708 0.442 -2.606 -0.578 -0.104 0.399 RESID 28 (K): 0.849 -0.157 -2.653 0.398 -0.111 -0.339 RESID 29 (K): -0.915 -0.200 -3.319 -1.751 -0.421 -0.628 RESID 30 (R): 0.740 -0.001 -3.761 -0.940 -0.478 0.451 RESID 31 (A): -2.016 -0.325 -1.744 -0.419 -0.707 -0.432 RESID 32 (I): 3.278 -0.106 -1.519 0.273 -2.575 0.439 RESID 33 (K): 2.202 -0.390 -1.684 0.235 4.960 0.820 RESID 34 (N): -5.093 -0.137 -3.315 -1.385 -1.625 0.158 RESID 35 (E): -0.151 0.187 -2.775 -0.101 -0.911 0.007 RESID 36 (Q): -2.019 0.556 -2.413 0.016 -0.807 -0.204 RESID 37 (L): 0.083 0.033 -4.196 -0.179 0.041 -0.833 RESID 38 (L): -0.746 0.122 -3.478 -0.488 -0.245 -0.747 RESID 39 (Q): -0.432 -0.134 -3.591 0.106 -0.924 0.766 RESID 40 (L): -0.600 -0.079 -2.723 -0.495 -0.168 -0.517 RESID 41 (I): 1.606 0.502 -3.744 0.678 0.405 -0.407 RESID 42 (F): -2.232 0.684 -3.398 0.937 1.152 0.331 RESID 43 (K): -1.449 0.343 -2.609 0.045 0.112 0.673 RESID 44 (S): -1.453 -0.067 -3.390 0.117 -0.160 -0.188 RESID 45 (I): 2.608 1.070 -1.244 -0.686 -0.255 -0.428 RESID 46 (D): -0.649 -0.107 -2.622 -1.372 -3.428 -0.061 RESID 47 (A): 0.607 0.395 -1.677 0.254 -0.222 -0.804 RESID 48 (D): -0.279 -0.030 -1.924 -0.733 -1.703 0.211 RESID 49 (G): ----- ----- -2.452 1.002 ----- -0.165 RESID 50 (N): 0.232 -0.012 -3.029 1.248 0.607 0.219 RESID 51 (G): ----- ----- -3.699 -2.020 ----- 1.923 RESID 52 (E): -2.750 -0.124 -3.901 -0.949 0.726 -0.729 RESID 53 (I): 4.822 -0.008 -3.520 -1.449 -0.805 0.556 RESID 54 (D): 1.013 -0.316 -4.546 -1.581 0.257 -0.554 RESID 55 (Q): -4.554 0.644 -1.992 0.032 -0.347 0.031 RESID 56 (N): 0.335 0.422 0.516 -0.417 0.779 -0.473 RESID 57 (E): 2.881 0.028 -1.606 -0.747 0.163 1.010 RESID 58 (F): -1.606 -0.340 -3.602 0.236 0.549 0.457 RESID 59 (A): -1.052 -0.107 -1.803 -0.100 -0.549 -0.110 RESID 60 (K): 1.002 -0.032 -2.597 0.218 -0.279 -0.448 RESID 61 (F): -1.309 0.236 -2.167 1.152 0.215 -0.345 RESID 62 (Y): -1.587 0.839 -2.078 1.148 0.440 0.393 RESID 63 (G): 17.224 ----- -1.729 1.320 ----- 0.410 RESID 64 (S): 0.286 0.240 -4.548 3.145 0.016 0.298 RESID 65 (I): -8.046 0.128 0.328 -1.476 1.910 -0.904 DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 59 Average Difference: -0.287 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 62 Average Difference: -0.146 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 2.884 ppm Count: 60 Average Difference: 2.655 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 61 Average Difference: -0.010 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 56 Average Difference: 0.121 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 61 Average Difference: -0.087 +/- 0.597 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.210 3.459 RESID 5 (L): HA 4.210 4.210 4.054 0.156 RESID 5 (L): CA 58.825 58.825 56.865 1.960 RESID 5 (L): CB 42.265 42.265 41.099 1.165 RESID 5 (L): H 7.998 7.998 7.978 0.020 RESID 6 (F): N 117.996 117.996 120.055 -2.059 RESID 6 (F): HA 3.860 3.860 3.922 -0.062 RESID 6 (F): C 175.520 175.520 176.915 -1.395 RESID 6 (F): CA 63.214 63.214 61.238 1.976 RESID 6 (F): CB 39.018 39.018 38.625 0.393 RESID 6 (F): H 7.276 7.276 8.004 -0.728 RESID 7 (K): N 114.616 114.616 118.824 -4.208 RESID 7 (K): HA 3.961 3.961 3.839 0.122 RESID 7 (K): C 175.105 175.105 177.937 -2.832 RESID 7 (K): CA 58.770 58.770 58.801 -0.031 RESID 7 (K): CB 32.237 32.237 32.272 -0.035 RESID 7 (K): H 7.523 7.523 7.574 -0.051 RESID 8 (E): N 117.996 117.996 119.554 -1.558 RESID 8 (E): HA 3.860 3.860 4.062 -0.202 RESID 8 (E): C 174.994 174.994 178.412 -3.418 RESID 8 (E): CA 58.259 58.259 58.802 -0.543 RESID 8 (E): CB 29.303 29.303 30.027 -0.724 RESID 8 (E): H 7.276 7.276 7.739 -0.463 RESID 9 (I): N 117.880 117.880 116.266 1.614 RESID 9 (I): HA 3.442 3.442 3.700 -0.258 RESID 9 (I): C 177.620 177.620 176.615 1.005 RESID 9 (I): CA 63.411 63.411 62.127 1.284 RESID 9 (I): CB 37.711 37.711 36.809 0.902 RESID 9 (I): H 7.166 7.166 7.613 -0.447 RESID 10 (D): N 119.154 119.154 122.077 -2.923 RESID 10 (D): HA 3.852 3.852 4.637 -0.785 RESID 10 (D): C 174.446 174.446 177.433 -2.987 RESID 10 (D): CA 52.387 52.387 54.012 -1.625 RESID 10 (D): CB 38.297 38.297 39.080 -0.783 RESID 10 (D): H 7.629 7.629 7.478 0.151 RESID 11 (V): N 124.080 124.080 122.667 1.413 RESID 11 (V): HA 3.810 3.810 3.747 0.063 RESID 11 (V): C 174.883 174.883 176.700 -1.817 RESID 11 (V): CA 64.888 64.888 65.028 -0.140 RESID 11 (V): CB 31.920 31.920 31.119 0.801 RESID 11 (V): H 7.956 7.956 7.998 -0.042 RESID 12 (N): N 114.490 114.490 116.426 -1.936 RESID 12 (N): HA 4.760 4.760 4.645 0.115 RESID 12 (N): C 173.671 173.671 176.609 -2.938 RESID 12 (N): CA 51.618 51.618 52.559 -0.941 RESID 12 (N): CB 36.572 36.572 37.296 -0.724 RESID 12 (N): H 7.630 7.630 7.821 -0.191 RESID 13 (G): N 109.255 109.255 109.292 -0.037 RESID 13 (G): C 172.031 172.031 174.940 -2.909 RESID 13 (G): CA 46.998 46.998 46.425 0.574 RESID 13 (G): H 7.643 7.643 7.980 -0.337 RESID 14 (D): N 118.441 118.441 118.347 0.094 RESID 14 (D): HA 4.530 4.530 4.595 -0.065 RESID 14 (D): C 174.877 174.877 177.480 -2.603 RESID 14 (D): CA 52.873 52.873 53.404 -0.531 RESID 14 (D): CB 40.029 40.029 41.735 -1.706 RESID 14 (D): H 7.956 7.956 7.912 0.044 RESID 15 (G): N 118.441 118.441 107.474 10.967 RESID 15 (G): C 169.627 169.627 173.267 -3.640 RESID 15 (G): CA 45.873 45.873 45.819 0.054 RESID 15 (G): H 10.286 10.286 8.747 1.539 RESID 16 (A): N 122.512 122.512 121.380 1.132 RESID 16 (A): HA 4.930 4.930 5.634 -0.704 RESID 16 (A): C 172.696 172.696 176.034 -3.338 RESID 16 (A): CA 49.879 49.879 50.937 -1.058 RESID 16 (A): CB 22.138 22.138 22.542 -0.404 RESID 16 (A): H 7.883 7.883 7.839 0.044 RESID 17 (V): N 124.615 124.615 123.380 1.235 RESID 17 (V): HA 4.940 4.940 4.486 0.454 RESID 17 (V): C 172.461 172.461 175.512 -3.051 RESID 17 (V): CA 60.441 60.441 60.232 0.209 RESID 17 (V): CB 32.536 32.536 34.244 -1.708 RESID 17 (V): H 9.373 9.373 8.922 0.451 RESID 18 (S): N 125.090 125.090 123.478 1.612 RESID 18 (S): HA 4.970 4.970 5.061 -0.091 RESID 18 (S): C 172.145 172.145 176.048 -3.903 RESID 18 (S): CA 55.641 55.641 57.800 -2.159 RESID 18 (S): CB 66.313 66.313 64.878 1.435 RESID 18 (S): H 8.885 8.885 8.108 0.777 RESID 19 (Y): N 123.319 123.319 119.796 3.523 RESID 19 (Y): HA 4.960 4.960 3.675 1.285 RESID 19 (Y): C 174.218 174.218 177.388 -3.170 RESID 19 (Y): CA 62.398 62.398 60.854 1.544 RESID 19 (Y): CB 36.859 36.859 36.345 0.514 RESID 19 (Y): H 9.180 9.180 7.765 1.415 RESID 20 (E): N 117.323 117.323 119.591 -2.268 RESID 20 (E): HA 4.780 4.780 3.755 1.025 RESID 20 (E): C 177.285 177.285 178.824 -1.539 RESID 20 (E): CA 59.770 59.770 59.702 0.068 RESID 20 (E): CB 28.465 28.465 28.288 0.177 RESID 20 (E): H 8.520 8.520 7.279 1.241 RESID 21 (E): N 120.067 120.067 119.100 0.967 RESID 21 (E): HA 4.780 4.780 3.936 0.844 RESID 21 (E): C 177.617 177.617 178.954 -1.337 RESID 21 (E): CA 58.901 58.901 59.461 -0.560 RESID 21 (E): CB 27.898 27.898 28.973 -1.075 RESID 21 (E): H 7.738 7.738 7.812 -0.074 RESID 22 (V): N 122.931 122.931 120.480 2.451 RESID 22 (V): HA 3.500 3.500 3.461 0.039 RESID 22 (V): C 173.899 173.899 178.142 -4.243 RESID 22 (V): CA 67.530 67.530 67.015 0.515 RESID 22 (V): CB 30.781 30.781 31.151 -0.370 RESID 22 (V): H 8.110 8.110 8.298 -0.188 RESID 23 (K): N 120.609 120.609 118.701 1.908 RESID 23 (K): HA 3.500 3.500 4.010 -0.510 RESID 23 (K): C 175.965 175.965 179.319 -3.354 RESID 23 (K): CA 60.155 60.155 58.822 1.333 RESID 23 (K): CB 31.640 31.640 31.902 -0.262 RESID 23 (K): H 8.613 8.613 7.749 0.864 RESID 24 (A): N 121.619 121.619 122.824 -1.205 RESID 24 (A): HA 4.020 4.020 4.100 -0.080 RESID 24 (A): C 176.843 176.843 179.376 -2.533 RESID 24 (A): CA 54.755 54.755 55.079 -0.324 RESID 24 (A): CB 18.084 18.084 18.474 -0.390 RESID 24 (A): H 8.038 8.038 8.026 0.012 RESID 25 (F): N 118.380 118.380 118.461 -0.081 RESID 25 (F): HA 4.220 4.220 4.130 0.090 RESID 25 (F): C 174.657 174.657 178.675 -4.018 RESID 25 (F): CA 61.143 61.143 60.182 0.961 RESID 25 (F): CB 39.566 39.566 38.419 1.147 RESID 25 (F): H 7.668 7.668 8.560 -0.892 RESID 26 (V): N 117.975 117.975 118.750 -0.775 RESID 26 (V): HA 3.180 3.180 3.754 -0.574 RESID 26 (V): C 175.212 175.212 178.029 -2.817 RESID 26 (V): CA 66.539 66.539 65.690 0.849 RESID 26 (V): CB 31.406 31.406 31.528 -0.122 RESID 26 (V): H 8.667 8.667 7.944 0.723 RESID 27 (S): N 112.988 112.988 116.257 -3.269 RESID 27 (S): HA 4.900 4.900 4.501 0.399 RESID 27 (S): C 172.256 172.256 175.644 -3.388 RESID 27 (S): CA 60.403 60.403 61.097 -0.694 RESID 27 (S): CB 63.131 63.131 63.176 -0.045 RESID 27 (S): H 8.138 8.138 7.834 0.304 RESID 28 (K): N 119.278 119.278 119.284 -0.006 RESID 28 (K): HA 4.060 4.060 4.199 -0.139 RESID 28 (K): C 174.753 174.753 177.020 -2.267 RESID 28 (K): CA 57.899 57.899 57.456 0.443 RESID 28 (K): CB 32.223 32.223 32.529 -0.306 RESID 28 (K): H 7.077 7.077 7.525 -0.448 RESID 29 (K): N 116.136 116.136 116.796 -0.660 RESID 29 (K): HA 4.260 4.260 4.406 -0.146 RESID 29 (K): C 173.137 173.137 176.309 -3.172 RESID 29 (K): CA 55.008 55.008 56.453 -1.445 RESID 29 (K): CB 33.689 33.689 34.149 -0.460 RESID 29 (K): H 7.452 7.452 7.946 -0.494 RESID 30 (R): N 116.823 116.823 116.537 0.286 RESID 30 (R): HA 4.470 4.470 4.492 -0.022 RESID 30 (R): C 169.632 169.632 173.672 -4.040 RESID 30 (R): CA 54.380 54.380 55.434 -1.054 RESID 30 (R): CB 31.072 31.072 31.874 -0.802 RESID 30 (R): H 8.079 8.079 7.504 0.575 RESID 31 (A): N 121.111 121.111 122.948 -1.837 RESID 31 (A): HA 4.460 4.460 4.776 -0.316 RESID 31 (A): C 175.120 175.120 176.741 -1.621 RESID 31 (A): CA 50.997 50.997 51.433 -0.436 RESID 31 (A): CB 18.095 18.095 18.756 -0.661 RESID 31 (A): H 7.929 7.929 8.371 -0.442 RESID 32 (I): N 123.829 123.829 120.740 3.089 RESID 32 (I): HA 4.390 4.390 4.441 -0.051 RESID 32 (I): C 173.398 173.398 174.970 -1.572 RESID 32 (I): CA 61.031 61.031 60.661 0.370 RESID 32 (I): CB 37.165 37.165 39.767 -2.602 RESID 32 (I): H 8.552 8.552 8.030 0.522 RESID 33 (K): N 130.536 130.536 126.637 3.899 RESID 33 (K): HA 4.020 4.020 4.429 -0.409 RESID 33 (K): C 174.009 174.009 175.464 -1.455 RESID 33 (K): CA 56.641 56.641 56.100 0.541 RESID 33 (K): CB 37.410 37.410 32.378 5.032 RESID 33 (K): H 9.444 9.444 8.471 0.973 RESID 34 (N): N 120.119 120.119 125.411 -5.292 RESID 34 (N): HA 4.780 4.780 4.904 -0.124 RESID 34 (N): C 171.824 171.824 175.186 -3.362 RESID 34 (N): CA 51.003 51.003 52.854 -1.851 RESID 34 (N): CB 38.288 38.288 40.404 -2.116 RESID 34 (N): H 8.724 8.724 8.573 0.151 RESID 35 (E): N 124.613 124.613 124.558 0.055 RESID 35 (E): HA 4.290 4.290 4.044 0.246 RESID 35 (E): C 174.770 174.770 177.564 -2.794 RESID 35 (E): CA 59.307 59.307 59.679 -0.372 RESID 35 (E): CB 28.756 28.756 29.774 -1.018 RESID 35 (E): H 8.860 8.860 8.848 0.012 RESID 36 (Q): N 118.117 118.117 120.184 -2.067 RESID 36 (Q): HA 4.780 4.780 4.193 0.587 RESID 36 (Q): C 176.083 176.083 178.569 -2.486 RESID 36 (Q): CA 59.141 59.141 58.784 0.357 RESID 36 (Q): CB 27.596 27.596 28.527 -0.931 RESID 36 (Q): H 8.346 8.346 8.378 -0.032 RESID 37 (L): N 119.945 119.945 121.039 -1.094 RESID 37 (L): HA 4.100 4.100 4.144 -0.044 RESID 37 (L): C 175.096 175.096 178.698 -3.602 RESID 37 (L): CA 57.387 57.387 57.753 -0.366 RESID 37 (L): CB 41.203 41.203 41.460 -0.257 RESID 37 (L): H 7.469 7.469 8.204 -0.735 RESID 38 (L): N 119.102 119.102 119.696 -0.594 RESID 38 (L): HA 4.130 4.130 3.990 0.140 RESID 38 (L): C 175.531 175.531 178.891 -3.360 RESID 38 (L): CA 57.873 57.873 58.497 -0.624 RESID 38 (L): CB 40.865 40.865 41.053 -0.188 RESID 38 (L): H 7.110 7.110 7.792 -0.682 RESID 39 (Q): N 118.022 118.022 118.993 -0.971 RESID 39 (Q): HA 3.930 3.930 4.144 -0.214 RESID 39 (Q): C 175.315 175.315 178.885 -3.570 RESID 39 (Q): CA 59.511 59.511 58.936 0.575 RESID 39 (Q): CB 27.894 27.894 28.572 -0.678 RESID 39 (Q): H 8.579 8.579 7.683 0.896 RESID 40 (L): N 120.372 120.372 120.845 -0.473 RESID 40 (L): HA 3.940 3.940 4.000 -0.060 RESID 40 (L): C 176.514 176.514 179.171 -2.657 RESID 40 (L): CA 57.627 57.627 58.098 -0.471 RESID 40 (L): CB 42.048 42.048 42.195 -0.147 RESID 40 (L): H 7.890 7.890 8.289 -0.399 RESID 41 (I): N 120.723 120.723 118.901 1.822 RESID 41 (I): HA 4.140 4.140 3.755 0.385 RESID 41 (I): C 174.220 174.220 178.373 -4.153 RESID 41 (I): CA 66.019 66.019 64.067 1.952 RESID 41 (I): CB 38.279 38.279 36.630 1.649 RESID 41 (I): H 8.106 8.106 8.543 -0.437 RESID 42 (F): N 119.850 119.850 122.423 -2.573 RESID 42 (F): HA 4.780 4.780 4.055 0.725 RESID 42 (F): C 173.670 173.670 177.094 -3.424 RESID 42 (F): CA 62.896 62.896 61.367 1.529 RESID 42 (F): CB 40.018 40.018 38.572 1.446 RESID 42 (F): H 8.695 8.695 8.473 0.222 RESID 43 (K): N 115.976 115.976 117.830 -1.854 RESID 43 (K): HA 4.020 4.020 3.609 0.411 RESID 43 (K): C 175.313 175.313 177.837 -2.524 RESID 43 (K): CA 58.890 58.890 58.503 0.387 RESID 43 (K): CB 32.519 32.519 32.265 0.254 RESID 43 (K): H 8.405 8.405 7.623 0.782 RESID 44 (S): N 112.481 112.481 113.783 -1.302 RESID 44 (S): HA 4.100 4.100 4.120 -0.020 RESID 44 (S): C 172.469 172.469 175.929 -3.460 RESID 44 (S): CA 61.017 61.017 61.113 -0.096 RESID 44 (S): CB 63.450 63.450 63.747 -0.297 RESID 44 (S): H 7.492 7.492 7.667 -0.175 RESID 45 (I): N 120.793 120.793 118.090 2.703 RESID 45 (I): HA 3.560 3.560 2.236 1.324 RESID 45 (I): C 174.535 174.535 175.623 -1.088 RESID 45 (I): CA 62.775 62.775 63.291 -0.516 RESID 45 (I): CB 37.979 37.979 38.304 -0.325 RESID 45 (I): H 7.407 7.407 7.780 -0.373 RESID 46 (D): N 118.226 118.226 119.280 -1.054 RESID 46 (D): HA 4.400 4.400 4.469 -0.069 RESID 46 (D): C 173.226 173.226 175.722 -2.496 RESID 46 (D): CA 52.245 52.245 53.609 -1.365 RESID 46 (D): CB 38.032 38.032 41.478 -3.446 RESID 46 (D): H 7.343 7.343 7.395 -0.052 RESID 47 (A): N 130.084 130.084 128.459 1.625 RESID 47 (A): HA 4.390 4.390 3.976 0.414 RESID 47 (A): C 176.299 176.299 177.881 -1.582 RESID 47 (A): CA 54.566 54.566 54.270 0.296 RESID 47 (A): CB 19.220 19.220 19.335 -0.115 RESID 47 (A): H 7.742 7.742 8.485 -0.743 RESID 48 (D): N 113.283 113.283 113.577 -0.294 RESID 48 (D): HA 4.600 4.600 4.612 -0.012 RESID 48 (D): C 175.111 175.111 176.981 -1.870 RESID 48 (D): CA 52.510 52.510 53.210 -0.700 RESID 48 (D): CB 39.439 39.439 41.105 -1.666 RESID 48 (D): H 8.038 8.038 7.817 0.221 RESID 49 (G): C 172.256 172.256 174.674 -2.418 RESID 49 (G): CA 46.734 46.734 45.695 1.039 RESID 49 (G): H 7.775 7.775 7.857 -0.082 RESID 50 (N): N 119.017 119.017 118.766 0.251 RESID 50 (N): HA 4.630 4.630 4.610 0.020 RESID 50 (N): C 173.670 173.670 176.646 -2.976 RESID 50 (N): CA 52.376 52.376 51.093 1.282 RESID 50 (N): CB 37.412 37.412 36.794 0.618 RESID 50 (N): H 8.155 8.155 7.924 0.231 RESID 51 (G): C 169.963 169.963 173.613 -3.650 RESID 51 (G): CA 45.237 45.237 47.224 -1.988 RESID 51 (G): H 10.668 10.668 8.654 2.014 RESID 52 (E): N 116.254 116.254 118.878 -2.624 RESID 52 (E): HA 4.960 4.960 5.040 -0.080 RESID 52 (E): C 171.378 171.378 175.277 -3.899 RESID 52 (E): CA 53.307 53.307 54.212 -0.906 RESID 52 (E): CB 33.081 33.081 32.274 0.807 RESID 52 (E): H 7.579 7.579 8.284 -0.705 RESID 53 (I): N 126.770 126.770 121.948 4.822 RESID 53 (I): HA 4.980 4.980 4.945 0.035 RESID 53 (I): C 172.922 172.922 176.451 -3.529 RESID 53 (I): CA 59.646 59.646 61.129 -1.483 RESID 53 (I): CB 38.017 38.017 38.609 -0.592 RESID 53 (I): H 9.661 9.661 9.074 0.587 RESID 54 (D): N 128.225 128.225 127.382 0.843 RESID 54 (D): HA 4.910 4.910 5.140 -0.230 RESID 54 (D): C 173.562 173.562 178.045 -4.483 RESID 54 (D): CA 51.892 51.892 53.421 -1.529 RESID 54 (D): CB 41.900 41.900 41.610 0.290 RESID 54 (D): H 8.771 8.771 9.260 -0.489 RESID 55 (Q): N 116.090 116.090 120.900 -4.810 RESID 55 (Q): HA 3.340 3.340 2.955 0.385 RESID 55 (Q): C 175.643 175.643 177.563 -1.920 RESID 55 (Q): CA 59.645 59.645 59.591 0.054 RESID 55 (Q): CB 27.897 27.897 28.235 -0.338 RESID 55 (Q): H 8.563 8.563 8.563 0.000 RESID 56 (N): N 119.830 119.830 119.705 0.125 RESID 56 (N): HA 4.770 4.770 4.346 0.424 RESID 56 (N): C 178.242 178.242 177.638 0.604 RESID 56 (N): CA 55.887 55.887 56.560 -0.673 RESID 56 (N): CB 38.263 38.263 37.838 0.425 RESID 56 (N): H 8.205 8.205 8.623 -0.418 RESID 57 (E): N 123.242 123.242 120.001 3.241 RESID 57 (E): HA 4.010 4.010 3.993 0.017 RESID 57 (E): C 177.498 177.498 179.133 -1.635 RESID 57 (E): CA 58.640 58.640 59.240 -0.600 RESID 57 (E): CB 29.624 29.624 29.333 0.291 RESID 57 (E): H 9.079 9.079 8.122 0.957 RESID 58 (F): N 119.057 119.057 120.728 -1.671 RESID 58 (F): HA 4.030 4.030 4.360 -0.330 RESID 58 (F): C 173.784 173.784 177.244 -3.460 RESID 58 (F): CA 61.744 61.744 61.451 0.293 RESID 58 (F): CB 39.581 39.581 38.988 0.593 RESID 58 (F): H 8.795 8.795 8.163 0.632 RESID 59 (A): N 120.919 120.919 121.984 -1.065 RESID 59 (A): HA 3.960 3.960 4.297 -0.337 RESID 59 (A): C 177.602 177.602 179.386 -1.784 RESID 59 (A): CA 54.928 54.928 54.643 0.285 RESID 59 (A): CB 17.791 17.791 18.396 -0.605 RESID 59 (A): H 8.158 8.158 8.092 0.066 RESID 60 (K): N 116.767 116.767 116.988 -0.221 RESID 60 (K): HA 4.050 4.050 4.098 -0.048 RESID 60 (K): C 175.309 175.309 177.895 -2.586 RESID 60 (K): CA 58.274 58.274 58.089 0.185 RESID 60 (K): CB 32.221 32.221 32.455 -0.234 RESID 60 (K): H 7.554 7.554 7.986 -0.432 RESID 61 (F): N 118.086 118.086 118.058 0.028 RESID 61 (F): HA 4.490 4.490 4.357 0.133 RESID 61 (F): C 173.559 173.559 175.594 -2.035 RESID 61 (F): CA 58.521 58.521 57.288 1.233 RESID 61 (F): CB 40.039 40.039 40.067 -0.028 RESID 61 (F): H 7.231 7.231 7.578 -0.347 RESID 62 (Y): N 120.802 120.802 121.811 -1.009 RESID 62 (Y): HA 4.470 4.470 3.600 0.870 RESID 62 (Y): C 173.559 173.559 175.919 -2.360 RESID 62 (Y): CA 60.888 60.888 60.031 0.857 RESID 62 (Y): CB 38.274 38.274 37.593 0.681 RESID 62 (Y): H 8.301 8.301 7.853 0.448 RESID 63 (G): N 132.741 132.741 114.446 18.295 RESID 63 (G): C 172.799 172.799 175.507 -2.708 RESID 63 (G): CA 46.252 46.252 44.960 1.292 RESID 63 (G): H 8.293 8.293 7.948 0.345 RESID 64 (S): N 115.064 115.064 117.997 -2.933 RESID 64 (S): HA 4.780 4.780 4.476 0.304 RESID 64 (S): C 170.939 170.939 175.411 -4.472 RESID 64 (S): CA 60.525 60.525 58.096 2.429 RESID 64 (S): CB 63.430 63.430 61.870 1.560 RESID 64 (S): H 7.833 7.833 7.779 0.054 RESID 65 (I): N 112.928 112.928 122.560 -9.632 RESID 65 (I): HA 4.260 4.260 4.132 0.128 RESID 65 (I): C 175.695 175.695 176.265 -0.570 RESID 65 (I): CA 59.752 59.752 60.935 -1.183 RESID 65 (I): CB 39.722 39.722 37.385 2.337 RESID 65 (I): H 6.935 6.935 8.097 -1.162 N HA C CA CB H RESID 6 (F): -2.059 -0.062 -1.395 1.976 0.393 -0.728 RESID 7 (K): -4.208 0.122 -2.832 -0.031 -0.035 -0.051 RESID 8 (E): -1.558 -0.202 -3.418 -0.543 -0.724 -0.463 RESID 9 (I): 1.614 -0.258 1.005 1.284 0.902 -0.447 RESID 10 (D): -2.923 -0.785 -2.987 -1.625 -0.783 0.151 RESID 11 (V): 1.413 0.063 -1.817 -0.140 0.801 -0.042 RESID 12 (N): -1.936 0.115 -2.938 -0.941 -0.724 -0.191 RESID 13 (G): -0.037 ----- -2.909 0.574 ----- -0.337 RESID 14 (D): 0.094 -0.065 -2.603 -0.531 -1.706 0.044 RESID 15 (G): 10.967 ----- -3.640 0.054 ----- 1.539 RESID 16 (A): 1.132 -0.704 -3.338 -1.058 -0.404 0.044 RESID 17 (V): 1.235 0.454 -3.051 0.209 -1.708 0.451 RESID 18 (S): 1.612 -0.091 -3.903 -2.159 1.435 0.777 RESID 19 (Y): 3.523 1.285 -3.170 1.544 0.514 1.415 RESID 20 (E): -2.268 1.025 -1.539 0.068 0.177 1.241 RESID 21 (E): 0.967 0.844 -1.337 -0.560 -1.075 -0.074 RESID 22 (V): 2.451 0.039 -4.243 0.515 -0.370 -0.188 RESID 23 (K): 1.908 -0.510 -3.354 1.333 -0.262 0.864 RESID 24 (A): -1.205 -0.080 -2.533 -0.324 -0.390 0.012 RESID 25 (F): -0.081 0.090 -4.018 0.961 1.147 -0.892 RESID 26 (V): -0.775 -0.574 -2.817 0.849 -0.122 0.723 RESID 27 (S): -3.269 0.399 -3.388 -0.694 -0.045 0.304 RESID 28 (K): -0.006 -0.139 -2.267 0.443 -0.306 -0.448 RESID 29 (K): -0.660 -0.146 -3.172 -1.445 -0.460 -0.494 RESID 30 (R): 0.286 -0.022 -4.040 -1.054 -0.802 0.575 RESID 31 (A): -1.837 -0.316 -1.621 -0.436 -0.661 -0.442 RESID 32 (I): 3.089 -0.051 -1.572 0.370 -2.602 0.522 RESID 33 (K): 3.899 -0.409 -1.455 0.541 5.032 0.973 RESID 34 (N): -5.292 -0.124 -3.362 -1.851 -2.116 0.151 RESID 35 (E): 0.055 0.246 -2.794 -0.372 -1.018 0.012 RESID 36 (Q): -2.067 0.587 -2.486 0.357 -0.931 -0.032 RESID 37 (L): -1.094 -0.044 -3.602 -0.366 -0.257 -0.735 RESID 38 (L): -0.594 0.140 -3.360 -0.624 -0.188 -0.682 RESID 39 (Q): -0.971 -0.214 -3.570 0.575 -0.678 0.896 RESID 40 (L): -0.473 -0.060 -2.657 -0.471 -0.147 -0.399 RESID 41 (I): 1.822 0.385 -4.153 1.952 1.649 -0.437 RESID 42 (F): -2.573 0.725 -3.424 1.529 1.446 0.222 RESID 43 (K): -1.854 0.411 -2.524 0.387 0.254 0.782 RESID 44 (S): -1.302 -0.020 -3.460 -0.096 -0.297 -0.175 RESID 45 (I): 2.703 1.324 -1.088 -0.516 -0.325 -0.373 RESID 46 (D): -1.054 -0.069 -2.496 -1.365 -3.446 -0.052 RESID 47 (A): 1.625 0.414 -1.582 0.296 -0.115 -0.743 RESID 48 (D): -0.294 -0.012 -1.870 -0.700 -1.666 0.221 RESID 49 (G): ----- ----- -2.418 1.039 ----- -0.082 RESID 50 (N): 0.251 0.020 -2.976 1.282 0.618 0.231 RESID 51 (G): ----- ----- -3.650 -1.988 ----- 2.014 RESID 52 (E): -2.624 -0.080 -3.899 -0.906 0.807 -0.705 RESID 53 (I): 4.822 0.035 -3.529 -1.483 -0.592 0.587 RESID 54 (D): 0.843 -0.230 -4.483 -1.529 0.290 -0.489 RESID 55 (Q): -4.810 0.385 -1.920 0.054 -0.338 0.000 RESID 56 (N): 0.125 0.424 0.604 -0.673 0.425 -0.418 RESID 57 (E): 3.241 0.017 -1.635 -0.600 0.291 0.957 RESID 58 (F): -1.671 -0.330 -3.460 0.293 0.593 0.632 RESID 59 (A): -1.065 -0.337 -1.784 0.285 -0.605 0.066 RESID 60 (K): -0.221 -0.048 -2.586 0.185 -0.234 -0.432 RESID 61 (F): 0.028 0.133 -2.035 1.233 -0.028 -0.347 RESID 62 (Y): -1.009 0.870 -2.360 0.857 0.681 0.448 RESID 63 (G): 18.295 ----- -2.708 1.292 ----- 0.345 RESID 64 (S): -2.933 0.304 -4.472 2.429 1.560 0.054 RESID 65 (I): -9.632 0.128 -0.570 -1.183 2.337 -1.162 DATA CS_STAT_INFO N RMS: 3.717 ppm Count: 59 Average Difference: -0.120 +/- 3.747 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 62 Average Difference: -0.161 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 2.897 ppm Count: 60 Average Difference: 2.678 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 61 Average Difference: -0.008 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 56 Average Difference: 0.065 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 61 Average Difference: -0.085 +/- 0.633 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.472 3.197 RESID 5 (L): HA 4.210 4.210 3.977 0.233 RESID 5 (L): CA 58.825 58.825 57.088 1.737 RESID 5 (L): CB 42.265 42.265 41.431 0.834 RESID 5 (L): H 7.998 7.998 7.535 0.463 RESID 6 (F): N 117.996 117.996 120.132 -2.136 RESID 6 (F): HA 3.860 3.860 3.928 -0.068 RESID 6 (F): C 175.520 175.520 176.903 -1.383 RESID 6 (F): CA 63.214 63.214 61.215 1.999 RESID 6 (F): CB 39.018 39.018 38.597 0.421 RESID 6 (F): H 7.276 7.276 8.068 -0.792 RESID 7 (K): N 114.616 114.616 118.736 -4.120 RESID 7 (K): HA 3.961 3.961 3.840 0.121 RESID 7 (K): C 175.105 175.105 178.016 -2.911 RESID 7 (K): CA 58.770 58.770 58.847 -0.077 RESID 7 (K): CB 32.237 32.237 32.353 -0.116 RESID 7 (K): H 7.523 7.523 7.603 -0.080 RESID 8 (E): N 117.996 117.996 119.391 -1.395 RESID 8 (E): HA 3.860 3.860 4.068 -0.208 RESID 8 (E): C 174.994 174.994 178.526 -3.532 RESID 8 (E): CA 58.259 58.259 58.858 -0.599 RESID 8 (E): CB 29.303 29.303 29.836 -0.533 RESID 8 (E): H 7.276 7.276 7.724 -0.448 RESID 9 (I): N 117.880 117.880 116.397 1.483 RESID 9 (I): HA 3.442 3.442 3.693 -0.251 RESID 9 (I): C 177.620 177.620 176.531 1.089 RESID 9 (I): CA 63.411 63.411 62.256 1.155 RESID 9 (I): CB 37.711 37.711 36.798 0.913 RESID 9 (I): H 7.166 7.166 7.594 -0.428 RESID 10 (D): N 119.154 119.154 122.212 -3.058 RESID 10 (D): HA 3.852 3.852 4.638 -0.786 RESID 10 (D): C 174.446 174.446 177.138 -2.692 RESID 10 (D): CA 52.387 52.387 53.895 -1.508 RESID 10 (D): CB 38.297 38.297 39.114 -0.817 RESID 10 (D): H 7.629 7.629 7.481 0.148 RESID 11 (V): N 124.080 124.080 123.717 0.363 RESID 11 (V): HA 3.810 3.810 3.785 0.025 RESID 11 (V): C 174.883 174.883 176.755 -1.872 RESID 11 (V): CA 64.888 64.888 64.675 0.213 RESID 11 (V): CB 31.920 31.920 31.297 0.623 RESID 11 (V): H 7.956 7.956 8.056 -0.100 RESID 12 (N): N 114.490 114.490 116.643 -2.153 RESID 12 (N): HA 4.760 4.760 4.650 0.110 RESID 12 (N): C 173.671 173.671 176.614 -2.943 RESID 12 (N): CA 51.618 51.618 52.612 -0.994 RESID 12 (N): CB 36.572 36.572 37.416 -0.844 RESID 12 (N): H 7.630 7.630 7.901 -0.271 RESID 13 (G): N 109.255 109.255 108.562 0.693 RESID 13 (G): C 172.031 172.031 174.974 -2.943 RESID 13 (G): CA 46.998 46.998 46.648 0.350 RESID 13 (G): H 7.643 7.643 8.038 -0.395 RESID 14 (D): N 118.441 118.441 119.173 -0.732 RESID 14 (D): HA 4.530 4.530 4.616 -0.086 RESID 14 (D): C 174.877 174.877 177.724 -2.847 RESID 14 (D): CA 52.873 52.873 53.400 -0.527 RESID 14 (D): CB 40.029 40.029 41.178 -1.149 RESID 14 (D): H 7.956 7.956 7.890 0.066 RESID 15 (G): N 118.441 118.441 107.452 10.989 RESID 15 (G): C 169.627 169.627 173.275 -3.648 RESID 15 (G): CA 45.873 45.873 45.818 0.055 RESID 15 (G): H 10.286 10.286 8.755 1.531 RESID 16 (A): N 122.512 122.512 121.526 0.986 RESID 16 (A): HA 4.930 4.930 5.681 -0.751 RESID 16 (A): C 172.696 172.696 176.211 -3.515 RESID 16 (A): CA 49.879 49.879 50.946 -1.067 RESID 16 (A): CB 22.138 22.138 22.399 -0.261 RESID 16 (A): H 7.883 7.883 7.842 0.041 RESID 17 (V): N 124.615 124.615 123.716 0.899 RESID 17 (V): HA 4.940 4.940 4.333 0.607 RESID 17 (V): C 172.461 172.461 175.114 -2.653 RESID 17 (V): CA 60.441 60.441 61.605 -1.164 RESID 17 (V): CB 32.536 32.536 33.959 -1.423 RESID 17 (V): H 9.373 9.373 8.983 0.390 RESID 18 (S): N 125.090 125.090 124.052 1.038 RESID 18 (S): HA 4.970 4.970 5.210 -0.240 RESID 18 (S): C 172.145 172.145 175.960 -3.815 RESID 18 (S): CA 55.641 55.641 57.299 -1.658 RESID 18 (S): CB 66.313 66.313 64.631 1.682 RESID 18 (S): H 8.885 8.885 8.669 0.216 RESID 19 (Y): N 123.319 123.319 119.840 3.479 RESID 19 (Y): HA 4.960 4.960 3.874 1.086 RESID 19 (Y): C 174.218 174.218 177.456 -3.238 RESID 19 (Y): CA 62.398 62.398 61.108 1.290 RESID 19 (Y): CB 36.859 36.859 36.458 0.401 RESID 19 (Y): H 9.180 9.180 7.972 1.208 RESID 20 (E): N 117.323 117.323 119.578 -2.255 RESID 20 (E): HA 4.780 4.780 3.784 0.996 RESID 20 (E): C 177.285 177.285 178.870 -1.585 RESID 20 (E): CA 59.770 59.770 59.677 0.093 RESID 20 (E): CB 28.465 28.465 28.280 0.185 RESID 20 (E): H 8.520 8.520 7.322 1.198 RESID 21 (E): N 120.067 120.067 119.118 0.949 RESID 21 (E): HA 4.780 4.780 3.961 0.819 RESID 21 (E): C 177.617 177.617 178.886 -1.269 RESID 21 (E): CA 58.901 58.901 59.426 -0.525 RESID 21 (E): CB 27.898 27.898 29.010 -1.112 RESID 21 (E): H 7.738 7.738 7.857 -0.119 RESID 22 (V): N 122.931 122.931 120.654 2.277 RESID 22 (V): HA 3.500 3.500 3.494 0.006 RESID 22 (V): C 173.899 173.899 178.118 -4.219 RESID 22 (V): CA 67.530 67.530 66.522 1.008 RESID 22 (V): CB 30.781 30.781 31.117 -0.336 RESID 22 (V): H 8.110 8.110 8.286 -0.176 RESID 23 (K): N 120.609 120.609 118.916 1.693 RESID 23 (K): HA 3.500 3.500 3.997 -0.497 RESID 23 (K): C 175.965 175.965 179.232 -3.267 RESID 23 (K): CA 60.155 60.155 58.834 1.321 RESID 23 (K): CB 31.640 31.640 31.928 -0.288 RESID 23 (K): H 8.613 8.613 7.763 0.850 RESID 24 (A): N 121.619 121.619 122.816 -1.197 RESID 24 (A): HA 4.020 4.020 4.106 -0.086 RESID 24 (A): C 176.843 176.843 179.377 -2.534 RESID 24 (A): CA 54.755 54.755 55.092 -0.337 RESID 24 (A): CB 18.084 18.084 18.483 -0.399 RESID 24 (A): H 8.038 8.038 8.037 0.001 RESID 25 (F): N 118.380 118.380 118.095 0.285 RESID 25 (F): HA 4.220 4.220 4.148 0.072 RESID 25 (F): C 174.657 174.657 178.609 -3.952 RESID 25 (F): CA 61.143 61.143 60.081 1.062 RESID 25 (F): CB 39.566 39.566 38.370 1.196 RESID 25 (F): H 7.668 7.668 8.567 -0.899 RESID 26 (V): N 117.975 117.975 118.985 -1.010 RESID 26 (V): HA 3.180 3.180 3.846 -0.666 RESID 26 (V): C 175.212 175.212 178.377 -3.165 RESID 26 (V): CA 66.539 66.539 65.363 1.176 RESID 26 (V): CB 31.406 31.406 31.016 0.390 RESID 26 (V): H 8.667 8.667 7.919 0.748 RESID 27 (S): N 112.988 112.988 116.608 -3.620 RESID 27 (S): HA 4.900 4.900 4.517 0.383 RESID 27 (S): C 172.256 172.256 175.753 -3.497 RESID 27 (S): CA 60.403 60.403 60.910 -0.507 RESID 27 (S): CB 63.131 63.131 63.108 0.023 RESID 27 (S): H 8.138 8.138 7.788 0.350 RESID 28 (K): N 119.278 119.278 119.307 -0.029 RESID 28 (K): HA 4.060 4.060 4.201 -0.141 RESID 28 (K): C 174.753 174.753 177.066 -2.313 RESID 28 (K): CA 57.899 57.899 57.426 0.473 RESID 28 (K): CB 32.223 32.223 32.554 -0.331 RESID 28 (K): H 7.077 7.077 7.528 -0.451 RESID 29 (K): N 116.136 116.136 116.791 -0.655 RESID 29 (K): HA 4.260 4.260 4.404 -0.144 RESID 29 (K): C 173.137 173.137 176.300 -3.163 RESID 29 (K): CA 55.008 55.008 56.446 -1.438 RESID 29 (K): CB 33.689 33.689 34.123 -0.434 RESID 29 (K): H 7.452 7.452 7.947 -0.494 RESID 30 (R): N 116.823 116.823 116.484 0.339 RESID 30 (R): HA 4.470 4.470 4.488 -0.018 RESID 30 (R): C 169.632 169.632 173.666 -4.034 RESID 30 (R): CA 54.380 54.380 55.443 -1.063 RESID 30 (R): CB 31.072 31.072 31.855 -0.783 RESID 30 (R): H 8.079 8.079 7.491 0.588 RESID 31 (A): N 121.111 121.111 122.955 -1.844 RESID 31 (A): HA 4.460 4.460 4.774 -0.314 RESID 31 (A): C 175.120 175.120 176.742 -1.622 RESID 31 (A): CA 50.997 50.997 51.431 -0.434 RESID 31 (A): CB 18.095 18.095 18.753 -0.658 RESID 31 (A): H 7.929 7.929 8.371 -0.442 RESID 32 (I): N 123.829 123.829 120.150 3.679 RESID 32 (I): HA 4.390 4.390 4.443 -0.053 RESID 32 (I): C 173.398 173.398 175.098 -1.700 RESID 32 (I): CA 61.031 61.031 60.792 0.238 RESID 32 (I): CB 37.165 37.165 39.527 -2.362 RESID 32 (I): H 8.552 8.552 8.080 0.472 RESID 33 (K): N 130.536 130.536 127.708 2.828 RESID 33 (K): HA 4.020 4.020 4.414 -0.394 RESID 33 (K): C 174.009 174.009 175.751 -1.742 RESID 33 (K): CA 56.641 56.641 56.096 0.545 RESID 33 (K): CB 37.410 37.410 32.509 4.901 RESID 33 (K): H 9.444 9.444 8.503 0.941 RESID 34 (N): N 120.119 120.119 125.160 -5.041 RESID 34 (N): HA 4.780 4.780 4.928 -0.148 RESID 34 (N): C 171.824 171.824 175.150 -3.326 RESID 34 (N): CA 51.003 51.003 52.376 -1.373 RESID 34 (N): CB 38.288 38.288 39.906 -1.618 RESID 34 (N): H 8.724 8.724 8.567 0.157 RESID 35 (E): N 124.613 124.613 124.722 -0.109 RESID 35 (E): HA 4.290 4.290 4.107 0.183 RESID 35 (E): C 174.770 174.770 177.529 -2.759 RESID 35 (E): CA 59.307 59.307 59.357 -0.050 RESID 35 (E): CB 28.756 28.756 29.687 -0.931 RESID 35 (E): H 8.860 8.860 8.852 0.008 RESID 36 (Q): N 118.117 118.117 120.127 -2.010 RESID 36 (Q): HA 4.780 4.780 4.224 0.556 RESID 36 (Q): C 176.083 176.083 178.490 -2.407 RESID 36 (Q): CA 59.141 59.141 59.102 0.038 RESID 36 (Q): CB 27.596 27.596 28.424 -0.828 RESID 36 (Q): H 8.346 8.346 8.551 -0.205 RESID 37 (L): N 119.945 119.945 119.762 0.183 RESID 37 (L): HA 4.100 4.100 4.068 0.032 RESID 37 (L): C 175.096 175.096 179.249 -4.153 RESID 37 (L): CA 57.387 57.387 57.512 -0.125 RESID 37 (L): CB 41.203 41.203 41.166 0.037 RESID 37 (L): H 7.469 7.469 8.297 -0.828 RESID 38 (L): N 119.102 119.102 119.903 -0.801 RESID 38 (L): HA 4.130 4.130 3.982 0.148 RESID 38 (L): C 175.531 175.531 179.035 -3.504 RESID 38 (L): CA 57.873 57.873 58.355 -0.482 RESID 38 (L): CB 40.865 40.865 41.111 -0.246 RESID 38 (L): H 7.110 7.110 7.846 -0.736 RESID 39 (Q): N 118.022 118.022 118.787 -0.765 RESID 39 (Q): HA 3.930 3.930 4.096 -0.166 RESID 39 (Q): C 175.315 175.315 178.882 -3.567 RESID 39 (Q): CA 59.511 59.511 59.105 0.406 RESID 39 (Q): CB 27.894 27.894 28.619 -0.725 RESID 39 (Q): H 8.579 8.579 7.680 0.899 RESID 40 (L): N 120.372 120.372 121.051 -0.679 RESID 40 (L): HA 3.940 3.940 3.995 -0.055 RESID 40 (L): C 176.514 176.514 179.245 -2.731 RESID 40 (L): CA 57.627 57.627 58.123 -0.496 RESID 40 (L): CB 42.048 42.048 42.179 -0.131 RESID 40 (L): H 7.890 7.890 8.225 -0.335 RESID 41 (I): N 120.723 120.723 119.125 1.598 RESID 41 (I): HA 4.140 4.140 3.611 0.529 RESID 41 (I): C 174.220 174.220 177.965 -3.745 RESID 41 (I): CA 66.019 66.019 65.300 0.719 RESID 41 (I): CB 38.279 38.279 37.829 0.450 RESID 41 (I): H 8.106 8.106 8.510 -0.404 RESID 42 (F): N 119.850 119.850 121.853 -2.003 RESID 42 (F): HA 4.780 4.780 4.040 0.740 RESID 42 (F): C 173.670 173.670 177.013 -3.343 RESID 42 (F): CA 62.896 62.896 61.483 1.413 RESID 42 (F): CB 40.018 40.018 38.727 1.290 RESID 42 (F): H 8.695 8.695 8.345 0.350 RESID 43 (K): N 115.976 115.976 117.861 -1.885 RESID 43 (K): HA 4.020 4.020 3.632 0.388 RESID 43 (K): C 175.313 175.313 177.762 -2.449 RESID 43 (K): CA 58.890 58.890 58.517 0.373 RESID 43 (K): CB 32.519 32.519 32.315 0.204 RESID 43 (K): H 8.405 8.405 7.673 0.732 RESID 44 (S): N 112.481 112.481 113.888 -1.407 RESID 44 (S): HA 4.100 4.100 4.100 0.000 RESID 44 (S): C 172.469 172.469 175.943 -3.474 RESID 44 (S): CA 61.017 61.017 60.884 0.133 RESID 44 (S): CB 63.450 63.450 63.661 -0.211 RESID 44 (S): H 7.492 7.492 7.664 -0.172 RESID 45 (I): N 120.793 120.793 118.148 2.645 RESID 45 (I): HA 3.560 3.560 2.360 1.200 RESID 45 (I): C 174.535 174.535 175.592 -1.057 RESID 45 (I): CA 62.775 62.775 63.179 -0.404 RESID 45 (I): CB 37.979 37.979 38.137 -0.158 RESID 45 (I): H 7.407 7.407 7.711 -0.304 RESID 46 (D): N 118.226 118.226 119.263 -1.037 RESID 46 (D): HA 4.400 4.400 4.432 -0.032 RESID 46 (D): C 173.226 173.226 175.716 -2.490 RESID 46 (D): CA 52.245 52.245 53.591 -1.346 RESID 46 (D): CB 38.032 38.032 41.413 -3.381 RESID 46 (D): H 7.343 7.343 7.367 -0.024 RESID 47 (A): N 130.084 130.084 127.625 2.459 RESID 47 (A): HA 4.390 4.390 3.970 0.420 RESID 47 (A): C 176.299 176.299 177.703 -1.404 RESID 47 (A): CA 54.566 54.566 54.200 0.366 RESID 47 (A): CB 19.220 19.220 19.242 -0.022 RESID 47 (A): H 7.742 7.742 8.389 -0.647 RESID 48 (D): N 113.283 113.283 113.221 0.062 RESID 48 (D): HA 4.600 4.600 4.579 0.021 RESID 48 (D): C 175.111 175.111 177.178 -2.067 RESID 48 (D): CA 52.510 52.510 52.825 -0.315 RESID 48 (D): CB 39.439 39.439 41.836 -2.397 RESID 48 (D): H 8.038 8.038 7.718 0.320 RESID 49 (G): C 172.256 172.256 174.683 -2.427 RESID 49 (G): CA 46.734 46.734 45.702 1.032 RESID 49 (G): H 7.775 7.775 7.848 -0.073 RESID 50 (N): N 119.017 119.017 118.761 0.256 RESID 50 (N): HA 4.630 4.630 4.614 0.016 RESID 50 (N): C 173.670 173.670 176.650 -2.980 RESID 50 (N): CA 52.376 52.376 51.085 1.291 RESID 50 (N): CB 37.412 37.412 36.789 0.623 RESID 50 (N): H 8.155 8.155 7.927 0.228 RESID 51 (G): C 169.963 169.963 173.617 -3.654 RESID 51 (G): CA 45.237 45.237 47.228 -1.991 RESID 51 (G): H 10.668 10.668 8.671 1.997 RESID 52 (E): N 116.254 116.254 118.904 -2.650 RESID 52 (E): HA 4.960 4.960 5.036 -0.076 RESID 52 (E): C 171.378 171.378 175.254 -3.876 RESID 52 (E): CA 53.307 53.307 54.209 -0.902 RESID 52 (E): CB 33.081 33.081 32.304 0.777 RESID 52 (E): H 7.579 7.579 8.279 -0.700 RESID 53 (I): N 126.770 126.770 121.936 4.834 RESID 53 (I): HA 4.980 4.980 4.934 0.046 RESID 53 (I): C 172.922 172.922 176.440 -3.518 RESID 53 (I): CA 59.646 59.646 61.105 -1.459 RESID 53 (I): CB 38.017 38.017 38.584 -0.567 RESID 53 (I): H 9.661 9.661 9.053 0.608 RESID 54 (D): N 128.225 128.225 127.384 0.841 RESID 54 (D): HA 4.910 4.910 5.157 -0.247 RESID 54 (D): C 173.562 173.562 178.071 -4.509 RESID 54 (D): CA 51.892 51.892 53.398 -1.506 RESID 54 (D): CB 41.900 41.900 41.605 0.295 RESID 54 (D): H 8.771 8.771 9.261 -0.490 RESID 55 (Q): N 116.090 116.090 120.708 -4.618 RESID 55 (Q): HA 3.340 3.340 2.995 0.345 RESID 55 (Q): C 175.643 175.643 177.490 -1.847 RESID 55 (Q): CA 59.645 59.645 59.601 0.044 RESID 55 (Q): CB 27.897 27.897 28.255 -0.358 RESID 55 (Q): H 8.563 8.563 8.590 -0.027 RESID 56 (N): N 119.830 119.830 119.676 0.154 RESID 56 (N): HA 4.770 4.770 4.291 0.479 RESID 56 (N): C 178.242 178.242 177.510 0.732 RESID 56 (N): CA 55.887 55.887 56.592 -0.705 RESID 56 (N): CB 38.263 38.263 37.868 0.395 RESID 56 (N): H 8.205 8.205 8.631 -0.426 RESID 57 (E): N 123.242 123.242 120.189 3.053 RESID 57 (E): HA 4.010 4.010 3.995 0.015 RESID 57 (E): C 177.498 177.498 179.172 -1.674 RESID 57 (E): CA 58.640 58.640 59.366 -0.726 RESID 57 (E): CB 29.624 29.624 29.357 0.267 RESID 57 (E): H 9.079 9.079 8.086 0.993 RESID 58 (F): N 119.057 119.057 120.703 -1.646 RESID 58 (F): HA 4.030 4.030 4.369 -0.339 RESID 58 (F): C 173.784 173.784 177.323 -3.539 RESID 58 (F): CA 61.744 61.744 61.342 0.402 RESID 58 (F): CB 39.581 39.581 38.961 0.620 RESID 58 (F): H 8.795 8.795 8.384 0.411 RESID 59 (A): N 120.919 120.919 122.143 -1.224 RESID 59 (A): HA 3.960 3.960 4.119 -0.159 RESID 59 (A): C 177.602 177.602 179.456 -1.854 RESID 59 (A): CA 54.928 54.928 55.081 -0.153 RESID 59 (A): CB 17.791 17.791 18.376 -0.585 RESID 59 (A): H 8.158 8.158 8.354 -0.196 RESID 60 (K): N 116.767 116.767 116.470 0.297 RESID 60 (K): HA 4.050 4.050 4.138 -0.088 RESID 60 (K): C 175.309 175.309 178.282 -2.973 RESID 60 (K): CA 58.274 58.274 57.674 0.600 RESID 60 (K): CB 32.221 32.221 32.581 -0.360 RESID 60 (K): H 7.554 7.554 7.895 -0.341 RESID 61 (F): N 118.086 118.086 120.473 -2.387 RESID 61 (F): HA 4.490 4.490 4.293 0.197 RESID 61 (F): C 173.559 173.559 175.125 -1.566 RESID 61 (F): CA 58.521 58.521 57.369 1.152 RESID 61 (F): CB 40.039 40.039 39.637 0.402 RESID 61 (F): H 7.231 7.231 7.755 -0.524 RESID 62 (Y): N 120.802 120.802 122.755 -1.953 RESID 62 (Y): HA 4.470 4.470 3.706 0.764 RESID 62 (Y): C 173.559 173.559 176.032 -2.473 RESID 62 (Y): CA 60.888 60.888 59.862 1.026 RESID 62 (Y): CB 38.274 38.274 38.251 0.023 RESID 62 (Y): H 8.301 8.301 7.940 0.361 RESID 63 (G): N 132.741 132.741 115.461 17.280 RESID 63 (G): C 172.799 172.799 174.988 -2.189 RESID 63 (G): CA 46.252 46.252 45.126 1.126 RESID 63 (G): H 8.293 8.293 7.905 0.388 RESID 64 (S): N 115.064 115.064 115.383 -0.319 RESID 64 (S): HA 4.780 4.780 4.501 0.279 RESID 64 (S): C 170.939 170.939 175.391 -4.452 RESID 64 (S): CA 60.525 60.525 57.633 2.892 RESID 64 (S): CB 63.430 63.430 63.443 -0.013 RESID 64 (S): H 7.833 7.833 7.728 0.105 RESID 65 (I): N 112.928 112.928 121.821 -8.893 RESID 65 (I): HA 4.260 4.260 4.192 0.068 RESID 65 (I): C 175.695 175.695 176.125 -0.430 RESID 65 (I): CA 59.752 59.752 60.959 -1.207 RESID 65 (I): CB 39.722 39.722 37.657 2.065 RESID 65 (I): H 6.935 6.935 7.594 -0.659 N HA C CA CB H RESID 6 (F): -2.136 -0.068 -1.383 1.999 0.421 -0.792 RESID 7 (K): -4.120 0.121 -2.911 -0.077 -0.116 -0.080 RESID 8 (E): -1.395 -0.208 -3.532 -0.599 -0.533 -0.448 RESID 9 (I): 1.483 -0.251 1.089 1.155 0.913 -0.428 RESID 10 (D): -3.058 -0.786 -2.692 -1.508 -0.817 0.148 RESID 11 (V): 0.363 0.025 -1.872 0.213 0.623 -0.100 RESID 12 (N): -2.153 0.110 -2.943 -0.994 -0.844 -0.271 RESID 13 (G): 0.693 ----- -2.943 0.350 ----- -0.395 RESID 14 (D): -0.732 -0.086 -2.847 -0.527 -1.149 0.066 RESID 15 (G): 10.989 ----- -3.648 0.055 ----- 1.531 RESID 16 (A): 0.986 -0.751 -3.515 -1.067 -0.261 0.041 RESID 17 (V): 0.899 0.607 -2.653 -1.164 -1.423 0.390 RESID 18 (S): 1.038 -0.240 -3.815 -1.658 1.682 0.216 RESID 19 (Y): 3.479 1.086 -3.238 1.290 0.401 1.208 RESID 20 (E): -2.255 0.996 -1.585 0.093 0.185 1.198 RESID 21 (E): 0.949 0.819 -1.269 -0.525 -1.112 -0.119 RESID 22 (V): 2.277 0.006 -4.219 1.008 -0.336 -0.176 RESID 23 (K): 1.693 -0.497 -3.267 1.321 -0.288 0.850 RESID 24 (A): -1.197 -0.086 -2.534 -0.337 -0.399 0.001 RESID 25 (F): 0.285 0.072 -3.952 1.062 1.196 -0.899 RESID 26 (V): -1.010 -0.666 -3.165 1.176 0.390 0.748 RESID 27 (S): -3.620 0.383 -3.497 -0.507 0.023 0.350 RESID 28 (K): -0.029 -0.141 -2.313 0.473 -0.331 -0.451 RESID 29 (K): -0.655 -0.144 -3.163 -1.438 -0.434 -0.494 RESID 30 (R): 0.339 -0.018 -4.034 -1.063 -0.783 0.588 RESID 31 (A): -1.844 -0.314 -1.622 -0.434 -0.658 -0.442 RESID 32 (I): 3.679 -0.053 -1.700 0.238 -2.362 0.472 RESID 33 (K): 2.828 -0.394 -1.742 0.545 4.901 0.941 RESID 34 (N): -5.041 -0.148 -3.326 -1.373 -1.618 0.157 RESID 35 (E): -0.109 0.183 -2.759 -0.050 -0.931 0.008 RESID 36 (Q): -2.010 0.556 -2.407 0.038 -0.828 -0.205 RESID 37 (L): 0.183 0.032 -4.153 -0.125 0.037 -0.828 RESID 38 (L): -0.801 0.148 -3.504 -0.482 -0.246 -0.736 RESID 39 (Q): -0.765 -0.166 -3.567 0.406 -0.725 0.899 RESID 40 (L): -0.679 -0.055 -2.731 -0.496 -0.131 -0.335 RESID 41 (I): 1.598 0.529 -3.745 0.719 0.450 -0.404 RESID 42 (F): -2.003 0.740 -3.343 1.413 1.290 0.350 RESID 43 (K): -1.885 0.388 -2.449 0.373 0.204 0.732 RESID 44 (S): -1.407 0.000 -3.474 0.133 -0.211 -0.172 RESID 45 (I): 2.645 1.200 -1.057 -0.404 -0.158 -0.304 RESID 46 (D): -1.037 -0.032 -2.490 -1.346 -3.381 -0.024 RESID 47 (A): 2.459 0.420 -1.404 0.366 -0.022 -0.647 RESID 48 (D): 0.062 0.021 -2.067 -0.315 -2.397 0.320 RESID 49 (G): ----- ----- -2.427 1.032 ----- -0.073 RESID 50 (N): 0.256 0.016 -2.980 1.291 0.623 0.228 RESID 51 (G): ----- ----- -3.654 -1.991 ----- 1.997 RESID 52 (E): -2.650 -0.076 -3.876 -0.902 0.777 -0.700 RESID 53 (I): 4.834 0.046 -3.518 -1.459 -0.567 0.608 RESID 54 (D): 0.841 -0.247 -4.509 -1.506 0.295 -0.490 RESID 55 (Q): -4.618 0.345 -1.847 0.044 -0.358 -0.027 RESID 56 (N): 0.154 0.479 0.732 -0.705 0.395 -0.426 RESID 57 (E): 3.053 0.015 -1.674 -0.726 0.267 0.993 RESID 58 (F): -1.646 -0.339 -3.539 0.402 0.620 0.411 RESID 59 (A): -1.224 -0.159 -1.854 -0.153 -0.585 -0.196 RESID 60 (K): 0.297 -0.088 -2.973 0.600 -0.360 -0.341 RESID 61 (F): -2.387 0.197 -1.566 1.152 0.402 -0.524 RESID 62 (Y): -1.953 0.764 -2.473 1.026 0.023 0.361 RESID 63 (G): 17.280 ----- -2.189 1.126 ----- 0.388 RESID 64 (S): -0.319 0.279 -4.452 2.892 -0.013 0.105 RESID 65 (I): -8.893 0.068 -0.430 -1.207 2.065 -0.659 DATA CS_STAT_INFO N RMS: 3.572 ppm Count: 59 Average Difference: -0.088 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 62 Average Difference: -0.158 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 2.906 ppm Count: 60 Average Difference: 2.678 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 61 Average Difference: -0.010 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 56 Average Difference: 0.096 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 61 Average Difference: -0.075 +/- 0.609 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.025 3.644 RESID 5 (L): HA 4.210 4.210 3.958 0.252 RESID 5 (L): CA 58.825 58.825 56.965 1.860 RESID 5 (L): CB 42.265 42.265 41.521 0.744 RESID 5 (L): H 7.998 7.998 7.621 0.377 RESID 6 (F): N 117.996 117.996 119.791 -1.795 RESID 6 (F): HA 3.860 3.860 3.667 0.193 RESID 6 (F): C 175.520 175.520 176.518 -0.998 RESID 6 (F): CA 63.214 63.214 61.067 2.147 RESID 6 (F): CB 39.018 39.018 38.555 0.463 RESID 6 (F): H 7.276 7.276 8.013 -0.737 RESID 7 (K): N 114.616 114.616 118.989 -4.373 RESID 7 (K): HA 3.961 3.961 3.766 0.195 RESID 7 (K): C 175.105 175.105 177.888 -2.783 RESID 7 (K): CA 58.770 58.770 58.891 -0.121 RESID 7 (K): CB 32.237 32.237 32.188 0.049 RESID 7 (K): H 7.523 7.523 7.513 0.010 RESID 8 (E): N 117.996 117.996 119.332 -1.336 RESID 8 (E): HA 3.860 3.860 4.030 -0.170 RESID 8 (E): C 174.994 174.994 178.319 -3.325 RESID 8 (E): CA 58.259 58.259 58.696 -0.437 RESID 8 (E): CB 29.303 29.303 29.937 -0.634 RESID 8 (E): H 7.276 7.276 7.673 -0.397 RESID 9 (I): N 117.880 117.880 116.010 1.870 RESID 9 (I): HA 3.442 3.442 3.727 -0.285 RESID 9 (I): C 177.620 177.620 176.627 0.993 RESID 9 (I): CA 63.411 63.411 62.129 1.282 RESID 9 (I): CB 37.711 37.711 36.924 0.787 RESID 9 (I): H 7.166 7.166 7.422 -0.256 RESID 10 (D): N 119.154 119.154 121.714 -2.560 RESID 10 (D): HA 3.852 3.852 4.500 -0.648 RESID 10 (D): C 174.446 174.446 177.412 -2.966 RESID 10 (D): CA 52.387 52.387 53.396 -1.009 RESID 10 (D): CB 38.297 38.297 38.776 -0.479 RESID 10 (D): H 7.629 7.629 7.388 0.240 RESID 11 (V): N 124.080 124.080 122.335 1.745 RESID 11 (V): HA 3.810 3.810 3.698 0.112 RESID 11 (V): C 174.883 174.883 176.456 -1.573 RESID 11 (V): CA 64.888 64.888 65.094 -0.206 RESID 11 (V): CB 31.920 31.920 31.202 0.718 RESID 11 (V): H 7.956 7.956 7.766 0.190 RESID 12 (N): N 114.490 114.490 116.118 -1.628 RESID 12 (N): HA 4.760 4.760 4.621 0.139 RESID 12 (N): C 173.671 173.671 176.537 -2.866 RESID 12 (N): CA 51.618 51.618 52.478 -0.860 RESID 12 (N): CB 36.572 36.572 37.136 -0.564 RESID 12 (N): H 7.630 7.630 7.685 -0.055 RESID 13 (G): N 109.255 109.255 108.764 0.491 RESID 13 (G): C 172.031 172.031 174.823 -2.792 RESID 13 (G): CA 46.998 46.998 46.578 0.421 RESID 13 (G): H 7.643 7.643 8.059 -0.416 RESID 14 (D): N 118.441 118.441 119.025 -0.584 RESID 14 (D): HA 4.530 4.530 4.626 -0.096 RESID 14 (D): C 174.877 174.877 177.538 -2.661 RESID 14 (D): CA 52.873 52.873 53.136 -0.263 RESID 14 (D): CB 40.029 40.029 41.284 -1.255 RESID 14 (D): H 7.956 7.956 7.778 0.178 RESID 15 (G): N 118.441 118.441 107.493 10.948 RESID 15 (G): C 169.627 169.627 173.199 -3.572 RESID 15 (G): CA 45.873 45.873 45.715 0.158 RESID 15 (G): H 10.286 10.286 8.730 1.556 RESID 16 (A): N 122.512 122.512 121.390 1.122 RESID 16 (A): HA 4.930 4.930 5.625 -0.695 RESID 16 (A): C 172.696 172.696 175.970 -3.274 RESID 16 (A): CA 49.879 49.879 50.934 -1.055 RESID 16 (A): CB 22.138 22.138 22.552 -0.414 RESID 16 (A): H 7.883 7.883 7.995 -0.112 RESID 17 (V): N 124.615 124.615 124.298 0.317 RESID 17 (V): HA 4.940 4.940 4.617 0.323 RESID 17 (V): C 172.461 172.461 175.681 -3.220 RESID 17 (V): CA 60.441 60.441 60.156 0.285 RESID 17 (V): CB 32.536 32.536 34.235 -1.699 RESID 17 (V): H 9.373 9.373 9.011 0.362 RESID 18 (S): N 125.090 125.090 124.188 0.902 RESID 18 (S): HA 4.970 4.970 5.147 -0.177 RESID 18 (S): C 172.145 172.145 176.008 -3.863 RESID 18 (S): CA 55.641 55.641 57.566 -1.925 RESID 18 (S): CB 66.313 66.313 64.507 1.806 RESID 18 (S): H 8.885 8.885 8.231 0.654 RESID 19 (Y): N 123.319 123.319 119.982 3.337 RESID 19 (Y): HA 4.960 4.960 3.923 1.037 RESID 19 (Y): C 174.218 174.218 177.445 -3.227 RESID 19 (Y): CA 62.398 62.398 61.158 1.240 RESID 19 (Y): CB 36.859 36.859 36.574 0.285 RESID 19 (Y): H 9.180 9.180 7.902 1.278 RESID 20 (E): N 117.323 117.323 119.823 -2.500 RESID 20 (E): HA 4.780 4.780 3.774 1.006 RESID 20 (E): C 177.285 177.285 178.865 -1.580 RESID 20 (E): CA 59.770 59.770 59.769 0.001 RESID 20 (E): CB 28.465 28.465 28.337 0.128 RESID 20 (E): H 8.520 8.520 7.367 1.153 RESID 21 (E): N 120.067 120.067 118.779 1.288 RESID 21 (E): HA 4.780 4.780 3.922 0.858 RESID 21 (E): C 177.617 177.617 178.904 -1.287 RESID 21 (E): CA 58.901 58.901 59.409 -0.508 RESID 21 (E): CB 27.898 27.898 29.205 -1.307 RESID 21 (E): H 7.738 7.738 8.170 -0.432 RESID 22 (V): N 122.931 122.931 120.831 2.100 RESID 22 (V): HA 3.500 3.500 3.760 -0.260 RESID 22 (V): C 173.899 173.899 177.736 -3.837 RESID 22 (V): CA 67.530 67.530 67.138 0.392 RESID 22 (V): CB 30.781 30.781 31.756 -0.975 RESID 22 (V): H 8.110 8.110 8.234 -0.124 RESID 23 (K): N 120.609 120.609 119.071 1.538 RESID 23 (K): HA 3.500 3.500 3.917 -0.417 RESID 23 (K): C 175.965 175.965 179.114 -3.149 RESID 23 (K): CA 60.155 60.155 59.902 0.253 RESID 23 (K): CB 31.640 31.640 32.379 -0.739 RESID 23 (K): H 8.613 8.613 7.878 0.735 RESID 24 (A): N 121.619 121.619 122.298 -0.679 RESID 24 (A): HA 4.020 4.020 4.063 -0.043 RESID 24 (A): C 176.843 176.843 178.916 -2.073 RESID 24 (A): CA 54.755 54.755 55.104 -0.349 RESID 24 (A): CB 18.084 18.084 18.383 -0.299 RESID 24 (A): H 8.038 8.038 8.061 -0.023 RESID 25 (F): N 118.380 118.380 119.698 -1.318 RESID 25 (F): HA 4.220 4.220 4.180 0.040 RESID 25 (F): C 174.657 174.657 178.182 -3.525 RESID 25 (F): CA 61.143 61.143 59.526 1.617 RESID 25 (F): CB 39.566 39.566 38.684 0.882 RESID 25 (F): H 7.668 7.668 8.110 -0.442 RESID 26 (V): N 117.975 117.975 119.099 -1.124 RESID 26 (V): HA 3.180 3.180 3.563 -0.383 RESID 26 (V): C 175.212 175.212 177.922 -2.710 RESID 26 (V): CA 66.539 66.539 65.401 1.138 RESID 26 (V): CB 31.406 31.406 31.866 -0.460 RESID 26 (V): H 8.667 8.667 7.878 0.789 RESID 27 (S): N 112.988 112.988 115.134 -2.146 RESID 27 (S): HA 4.900 4.900 4.382 0.518 RESID 27 (S): C 172.256 172.256 174.853 -2.597 RESID 27 (S): CA 60.403 60.403 60.495 -0.092 RESID 27 (S): CB 63.131 63.131 63.181 -0.050 RESID 27 (S): H 8.138 8.138 7.637 0.501 RESID 28 (K): N 119.278 119.278 118.038 1.240 RESID 28 (K): HA 4.060 4.060 4.230 -0.170 RESID 28 (K): C 174.753 174.753 177.328 -2.575 RESID 28 (K): CA 57.899 57.899 57.455 0.445 RESID 28 (K): CB 32.223 32.223 32.349 -0.126 RESID 28 (K): H 7.077 7.077 7.393 -0.316 RESID 29 (K): N 116.136 116.136 116.947 -0.811 RESID 29 (K): HA 4.260 4.260 4.430 -0.170 RESID 29 (K): C 173.137 173.137 176.361 -3.224 RESID 29 (K): CA 55.008 55.008 56.641 -1.633 RESID 29 (K): CB 33.689 33.689 33.997 -0.308 RESID 29 (K): H 7.452 7.452 8.043 -0.591 RESID 30 (R): N 116.823 116.823 116.068 0.755 RESID 30 (R): HA 4.470 4.470 4.440 0.030 RESID 30 (R): C 169.632 169.632 173.382 -3.750 RESID 30 (R): CA 54.380 54.380 55.299 -0.919 RESID 30 (R): CB 31.072 31.072 31.464 -0.392 RESID 30 (R): H 8.079 8.079 7.506 0.573 RESID 31 (A): N 121.111 121.111 122.958 -1.847 RESID 31 (A): HA 4.460 4.460 4.773 -0.313 RESID 31 (A): C 175.120 175.120 176.740 -1.620 RESID 31 (A): CA 50.997 50.997 51.464 -0.467 RESID 31 (A): CB 18.095 18.095 18.697 -0.602 RESID 31 (A): H 7.929 7.929 8.360 -0.431 RESID 32 (I): N 123.829 123.829 120.573 3.256 RESID 32 (I): HA 4.390 4.390 4.466 -0.076 RESID 32 (I): C 173.398 173.398 174.825 -1.427 RESID 32 (I): CA 61.031 61.031 60.782 0.249 RESID 32 (I): CB 37.165 37.165 39.531 -2.366 RESID 32 (I): H 8.552 8.552 8.061 0.491 RESID 33 (K): N 130.536 130.536 127.668 2.868 RESID 33 (K): HA 4.020 4.020 4.394 -0.374 RESID 33 (K): C 174.009 174.009 175.875 -1.866 RESID 33 (K): CA 56.641 56.641 56.217 0.424 RESID 33 (K): CB 37.410 37.410 32.461 4.949 RESID 33 (K): H 9.444 9.444 8.476 0.968 RESID 34 (N): N 120.119 120.119 125.511 -5.392 RESID 34 (N): HA 4.780 4.780 4.969 -0.189 RESID 34 (N): C 171.824 171.824 175.108 -3.284 RESID 34 (N): CA 51.003 51.003 52.631 -1.628 RESID 34 (N): CB 38.288 38.288 40.529 -2.241 RESID 34 (N): H 8.724 8.724 8.550 0.174 RESID 35 (E): N 124.613 124.613 124.028 0.585 RESID 35 (E): HA 4.290 4.290 4.099 0.191 RESID 35 (E): C 174.770 174.770 177.668 -2.898 RESID 35 (E): CA 59.307 59.307 59.582 -0.275 RESID 35 (E): CB 28.756 28.756 29.311 -0.555 RESID 35 (E): H 8.860 8.860 8.921 -0.061 RESID 36 (Q): N 118.117 118.117 120.640 -2.523 RESID 36 (Q): HA 4.780 4.780 4.201 0.579 RESID 36 (Q): C 176.083 176.083 178.213 -2.130 RESID 36 (Q): CA 59.141 59.141 58.755 0.386 RESID 36 (Q): CB 27.596 27.596 28.437 -0.841 RESID 36 (Q): H 8.346 8.346 8.613 -0.267 RESID 37 (L): N 119.945 119.945 119.790 0.155 RESID 37 (L): HA 4.100 4.100 4.067 0.033 RESID 37 (L): C 175.096 175.096 179.272 -4.176 RESID 37 (L): CA 57.387 57.387 57.541 -0.154 RESID 37 (L): CB 41.203 41.203 41.157 0.046 RESID 37 (L): H 7.469 7.469 8.304 -0.835 RESID 38 (L): N 119.102 119.102 119.952 -0.850 RESID 38 (L): HA 4.130 4.130 4.001 0.129 RESID 38 (L): C 175.531 175.531 179.008 -3.477 RESID 38 (L): CA 57.873 57.873 58.328 -0.455 RESID 38 (L): CB 40.865 40.865 41.100 -0.235 RESID 38 (L): H 7.110 7.110 7.870 -0.760 RESID 39 (Q): N 118.022 118.022 118.902 -0.880 RESID 39 (Q): HA 3.930 3.930 4.128 -0.198 RESID 39 (Q): C 175.315 175.315 178.790 -3.475 RESID 39 (Q): CA 59.511 59.511 59.450 0.061 RESID 39 (Q): CB 27.894 27.894 28.825 -0.931 RESID 39 (Q): H 8.579 8.579 7.672 0.907 RESID 40 (L): N 120.372 120.372 120.945 -0.573 RESID 40 (L): HA 3.940 3.940 4.009 -0.069 RESID 40 (L): C 176.514 176.514 179.154 -2.640 RESID 40 (L): CA 57.627 57.627 58.156 -0.528 RESID 40 (L): CB 42.048 42.048 42.225 -0.177 RESID 40 (L): H 7.890 7.890 8.403 -0.513 RESID 41 (I): N 120.723 120.723 118.838 1.885 RESID 41 (I): HA 4.140 4.140 3.743 0.397 RESID 41 (I): C 174.220 174.220 178.377 -4.157 RESID 41 (I): CA 66.019 66.019 64.024 1.995 RESID 41 (I): CB 38.279 38.279 36.622 1.657 RESID 41 (I): H 8.106 8.106 8.564 -0.458 RESID 42 (F): N 119.850 119.850 122.476 -2.626 RESID 42 (F): HA 4.780 4.780 4.093 0.687 RESID 42 (F): C 173.670 173.670 177.131 -3.461 RESID 42 (F): CA 62.896 62.896 61.531 1.365 RESID 42 (F): CB 40.018 40.018 38.667 1.351 RESID 42 (F): H 8.695 8.695 8.417 0.278 RESID 43 (K): N 115.976 115.976 117.890 -1.914 RESID 43 (K): HA 4.020 4.020 3.631 0.389 RESID 43 (K): C 175.313 175.313 177.850 -2.537 RESID 43 (K): CA 58.890 58.890 58.526 0.364 RESID 43 (K): CB 32.519 32.519 32.275 0.244 RESID 43 (K): H 8.405 8.405 7.691 0.714 RESID 44 (S): N 112.481 112.481 113.805 -1.324 RESID 44 (S): HA 4.100 4.100 4.127 -0.027 RESID 44 (S): C 172.469 172.469 176.023 -3.554 RESID 44 (S): CA 61.017 61.017 61.152 -0.135 RESID 44 (S): CB 63.450 63.450 63.737 -0.287 RESID 44 (S): H 7.492 7.492 7.696 -0.204 RESID 45 (I): N 120.793 120.793 117.949 2.844 RESID 45 (I): HA 3.560 3.560 2.588 0.972 RESID 45 (I): C 174.535 174.535 175.705 -1.170 RESID 45 (I): CA 62.775 62.775 63.294 -0.519 RESID 45 (I): CB 37.979 37.979 38.216 -0.237 RESID 45 (I): H 7.407 7.407 7.782 -0.375 RESID 46 (D): N 118.226 118.226 118.920 -0.694 RESID 46 (D): HA 4.400 4.400 4.510 -0.110 RESID 46 (D): C 173.226 173.226 175.830 -2.604 RESID 46 (D): CA 52.245 52.245 53.716 -1.471 RESID 46 (D): CB 38.032 38.032 41.392 -3.361 RESID 46 (D): H 7.343 7.343 7.417 -0.074 RESID 47 (A): N 130.084 130.084 128.556 1.528 RESID 47 (A): HA 4.390 4.390 4.015 0.375 RESID 47 (A): C 176.299 176.299 177.830 -1.531 RESID 47 (A): CA 54.566 54.566 54.220 0.346 RESID 47 (A): CB 19.220 19.220 19.332 -0.112 RESID 47 (A): H 7.742 7.742 8.417 -0.675 RESID 48 (D): N 113.283 113.283 113.440 -0.157 RESID 48 (D): HA 4.600 4.600 4.600 -0.000 RESID 48 (D): C 175.111 175.111 177.139 -2.028 RESID 48 (D): CA 52.510 52.510 52.882 -0.372 RESID 48 (D): CB 39.439 39.439 41.878 -2.439 RESID 48 (D): H 8.038 8.038 7.758 0.280 RESID 49 (G): C 172.256 172.256 174.690 -2.434 RESID 49 (G): CA 46.734 46.734 45.732 1.002 RESID 49 (G): H 7.775 7.775 7.921 -0.146 RESID 50 (N): N 119.017 119.017 118.731 0.286 RESID 50 (N): HA 4.630 4.630 4.640 -0.010 RESID 50 (N): C 173.670 173.670 176.658 -2.988 RESID 50 (N): CA 52.376 52.376 51.014 1.362 RESID 50 (N): CB 37.412 37.412 36.794 0.618 RESID 50 (N): H 8.155 8.155 7.955 0.200 RESID 51 (G): C 169.963 169.963 173.667 -3.704 RESID 51 (G): CA 45.237 45.237 47.252 -2.015 RESID 51 (G): H 10.668 10.668 8.674 1.994 RESID 52 (E): N 116.254 116.254 118.998 -2.744 RESID 52 (E): HA 4.960 4.960 5.107 -0.147 RESID 52 (E): C 171.378 171.378 175.315 -3.937 RESID 52 (E): CA 53.307 53.307 54.271 -0.964 RESID 52 (E): CB 33.081 33.081 32.355 0.726 RESID 52 (E): H 7.579 7.579 8.319 -0.740 RESID 53 (I): N 126.770 126.770 121.994 4.776 RESID 53 (I): HA 4.980 4.980 5.006 -0.026 RESID 53 (I): C 172.922 172.922 176.507 -3.585 RESID 53 (I): CA 59.646 59.646 61.161 -1.515 RESID 53 (I): CB 38.017 38.017 38.744 -0.727 RESID 53 (I): H 9.661 9.661 9.156 0.505 RESID 54 (D): N 128.225 128.225 127.251 0.974 RESID 54 (D): HA 4.910 4.910 5.271 -0.361 RESID 54 (D): C 173.562 173.562 178.051 -4.489 RESID 54 (D): CA 51.892 51.892 53.495 -1.603 RESID 54 (D): CB 41.900 41.900 41.603 0.297 RESID 54 (D): H 8.771 8.771 9.278 -0.507 RESID 55 (Q): N 116.090 116.090 121.531 -5.441 RESID 55 (Q): HA 3.340 3.340 2.972 0.368 RESID 55 (Q): C 175.643 175.643 177.705 -2.062 RESID 55 (Q): CA 59.645 59.645 59.871 -0.226 RESID 55 (Q): CB 27.897 27.897 28.231 -0.334 RESID 55 (Q): H 8.563 8.563 8.605 -0.042 RESID 56 (N): N 119.830 119.830 119.395 0.435 RESID 56 (N): HA 4.770 4.770 4.344 0.426 RESID 56 (N): C 178.242 178.242 177.735 0.507 RESID 56 (N): CA 55.887 55.887 56.643 -0.756 RESID 56 (N): CB 38.263 38.263 37.624 0.639 RESID 56 (N): H 8.205 8.205 8.731 -0.526 RESID 57 (E): N 123.242 123.242 120.245 2.997 RESID 57 (E): HA 4.010 4.010 3.980 0.030 RESID 57 (E): C 177.498 177.498 179.065 -1.567 RESID 57 (E): CA 58.640 58.640 59.397 -0.757 RESID 57 (E): CB 29.624 29.624 29.477 0.147 RESID 57 (E): H 9.079 9.079 8.058 1.021 RESID 58 (F): N 119.057 119.057 120.728 -1.671 RESID 58 (F): HA 4.030 4.030 4.361 -0.331 RESID 58 (F): C 173.784 173.784 177.306 -3.522 RESID 58 (F): CA 61.744 61.744 61.404 0.340 RESID 58 (F): CB 39.581 39.581 38.985 0.596 RESID 58 (F): H 8.795 8.795 8.403 0.392 RESID 59 (A): N 120.919 120.919 122.690 -1.771 RESID 59 (A): HA 3.960 3.960 4.034 -0.074 RESID 59 (A): C 177.602 177.602 178.848 -1.246 RESID 59 (A): CA 54.928 54.928 55.040 -0.112 RESID 59 (A): CB 17.791 17.791 18.348 -0.557 RESID 59 (A): H 8.158 8.158 8.243 -0.085 RESID 60 (K): N 116.767 116.767 116.515 0.252 RESID 60 (K): HA 4.050 4.050 4.139 -0.089 RESID 60 (K): C 175.309 175.309 177.649 -2.340 RESID 60 (K): CA 58.274 58.274 58.050 0.223 RESID 60 (K): CB 32.221 32.221 32.270 -0.049 RESID 60 (K): H 7.554 7.554 7.889 -0.335 RESID 61 (F): N 118.086 118.086 118.086 0.000 RESID 61 (F): HA 4.490 4.490 4.265 0.225 RESID 61 (F): C 173.559 173.559 175.593 -2.034 RESID 61 (F): CA 58.521 58.521 57.377 1.144 RESID 61 (F): CB 40.039 40.039 40.076 -0.037 RESID 61 (F): H 7.231 7.231 7.525 -0.294 RESID 62 (Y): N 120.802 120.802 122.041 -1.239 RESID 62 (Y): HA 4.470 4.470 3.634 0.836 RESID 62 (Y): C 173.559 173.559 175.372 -1.813 RESID 62 (Y): CA 60.888 60.888 59.653 1.235 RESID 62 (Y): CB 38.274 38.274 38.075 0.199 RESID 62 (Y): H 8.301 8.301 7.875 0.426 RESID 63 (G): N 132.741 132.741 115.584 17.157 RESID 63 (G): C 172.799 172.799 174.503 -1.704 RESID 63 (G): CA 46.252 46.252 44.756 1.496 RESID 63 (G): H 8.293 8.293 7.853 0.440 RESID 64 (S): N 115.064 115.064 115.247 -0.183 RESID 64 (S): HA 4.780 4.780 4.588 0.192 RESID 64 (S): C 170.939 170.939 175.439 -4.500 RESID 64 (S): CA 60.525 60.525 57.454 3.071 RESID 64 (S): CB 63.430 63.430 63.178 0.252 RESID 64 (S): H 7.833 7.833 7.596 0.237 RESID 65 (I): N 112.928 112.928 120.278 -7.350 RESID 65 (I): HA 4.260 4.260 4.112 0.148 RESID 65 (I): C 175.695 175.695 176.136 -0.441 RESID 65 (I): CA 59.752 59.752 60.944 -1.192 RESID 65 (I): CB 39.722 39.722 37.190 2.533 RESID 65 (I): H 6.935 6.935 7.884 -0.949 N HA C CA CB H RESID 6 (F): -1.795 0.193 -0.998 2.147 0.463 -0.737 RESID 7 (K): -4.373 0.195 -2.783 -0.121 0.049 0.010 RESID 8 (E): -1.336 -0.170 -3.325 -0.437 -0.634 -0.397 RESID 9 (I): 1.870 -0.285 0.993 1.282 0.787 -0.256 RESID 10 (D): -2.560 -0.648 -2.966 -1.009 -0.479 0.240 RESID 11 (V): 1.745 0.112 -1.573 -0.206 0.718 0.190 RESID 12 (N): -1.628 0.139 -2.866 -0.860 -0.564 -0.055 RESID 13 (G): 0.491 ----- -2.792 0.421 ----- -0.416 RESID 14 (D): -0.584 -0.096 -2.661 -0.263 -1.255 0.178 RESID 15 (G): 10.948 ----- -3.572 0.158 ----- 1.556 RESID 16 (A): 1.122 -0.695 -3.274 -1.055 -0.414 -0.112 RESID 17 (V): 0.317 0.323 -3.220 0.285 -1.699 0.362 RESID 18 (S): 0.902 -0.177 -3.863 -1.925 1.806 0.654 RESID 19 (Y): 3.337 1.037 -3.227 1.240 0.285 1.278 RESID 20 (E): -2.500 1.006 -1.580 0.001 0.128 1.153 RESID 21 (E): 1.288 0.858 -1.287 -0.508 -1.307 -0.432 RESID 22 (V): 2.100 -0.260 -3.837 0.392 -0.975 -0.124 RESID 23 (K): 1.538 -0.417 -3.149 0.253 -0.739 0.735 RESID 24 (A): -0.679 -0.043 -2.073 -0.349 -0.299 -0.023 RESID 25 (F): -1.318 0.040 -3.525 1.617 0.882 -0.442 RESID 26 (V): -1.124 -0.383 -2.710 1.138 -0.460 0.789 RESID 27 (S): -2.146 0.518 -2.597 -0.092 -0.050 0.501 RESID 28 (K): 1.240 -0.170 -2.575 0.445 -0.126 -0.316 RESID 29 (K): -0.811 -0.170 -3.224 -1.633 -0.308 -0.591 RESID 30 (R): 0.755 0.030 -3.750 -0.919 -0.392 0.573 RESID 31 (A): -1.847 -0.313 -1.620 -0.467 -0.602 -0.431 RESID 32 (I): 3.256 -0.076 -1.427 0.249 -2.366 0.491 RESID 33 (K): 2.868 -0.374 -1.866 0.424 4.949 0.968 RESID 34 (N): -5.392 -0.189 -3.284 -1.628 -2.241 0.174 RESID 35 (E): 0.585 0.191 -2.898 -0.275 -0.555 -0.061 RESID 36 (Q): -2.523 0.579 -2.130 0.386 -0.841 -0.267 RESID 37 (L): 0.155 0.033 -4.176 -0.154 0.046 -0.835 RESID 38 (L): -0.850 0.129 -3.477 -0.455 -0.235 -0.760 RESID 39 (Q): -0.880 -0.198 -3.475 0.061 -0.931 0.907 RESID 40 (L): -0.573 -0.069 -2.640 -0.528 -0.177 -0.513 RESID 41 (I): 1.885 0.397 -4.157 1.995 1.657 -0.458 RESID 42 (F): -2.626 0.687 -3.461 1.365 1.351 0.278 RESID 43 (K): -1.914 0.389 -2.537 0.364 0.244 0.714 RESID 44 (S): -1.324 -0.027 -3.554 -0.135 -0.287 -0.204 RESID 45 (I): 2.844 0.972 -1.170 -0.519 -0.237 -0.375 RESID 46 (D): -0.694 -0.110 -2.604 -1.471 -3.361 -0.074 RESID 47 (A): 1.528 0.375 -1.531 0.346 -0.112 -0.675 RESID 48 (D): -0.157 -0.000 -2.028 -0.372 -2.439 0.280 RESID 49 (G): ----- ----- -2.434 1.002 ----- -0.146 RESID 50 (N): 0.286 -0.010 -2.988 1.362 0.618 0.200 RESID 51 (G): ----- ----- -3.704 -2.015 ----- 1.994 RESID 52 (E): -2.744 -0.147 -3.937 -0.964 0.726 -0.740 RESID 53 (I): 4.776 -0.026 -3.585 -1.515 -0.727 0.505 RESID 54 (D): 0.974 -0.361 -4.489 -1.603 0.297 -0.507 RESID 55 (Q): -5.441 0.368 -2.062 -0.226 -0.334 -0.042 RESID 56 (N): 0.435 0.426 0.507 -0.756 0.639 -0.526 RESID 57 (E): 2.997 0.030 -1.567 -0.757 0.147 1.021 RESID 58 (F): -1.671 -0.331 -3.522 0.340 0.596 0.392 RESID 59 (A): -1.771 -0.074 -1.246 -0.112 -0.557 -0.085 RESID 60 (K): 0.252 -0.089 -2.340 0.223 -0.049 -0.335 RESID 61 (F): 0.000 0.225 -2.034 1.144 -0.037 -0.294 RESID 62 (Y): -1.239 0.836 -1.813 1.235 0.199 0.426 RESID 63 (G): 17.157 ----- -1.704 1.496 ----- 0.440 RESID 64 (S): -0.183 0.192 -4.500 3.071 0.252 0.237 RESID 65 (I): -7.350 0.148 -0.441 -1.192 2.533 -0.949 DATA CS_STAT_INFO N RMS: 3.506 ppm Count: 59 Average Difference: -0.191 +/- 3.531 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 62 Average Difference: -0.159 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 2.836 ppm Count: 60 Average Difference: 2.605 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 61 Average Difference: -0.029 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 56 Average Difference: 0.101 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 61 Average Difference: -0.089 +/- 0.615 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.092 3.577 RESID 5 (L): HA 4.210 4.210 3.953 0.257 RESID 5 (L): CA 58.825 58.825 56.927 1.898 RESID 5 (L): CB 42.265 42.265 41.134 1.131 RESID 5 (L): H 7.998 7.998 7.954 0.044 RESID 6 (F): N 117.996 117.996 120.093 -2.097 RESID 6 (F): HA 3.860 3.860 3.978 -0.118 RESID 6 (F): C 175.520 175.520 176.955 -1.435 RESID 6 (F): CA 63.214 63.214 61.282 1.932 RESID 6 (F): CB 39.018 39.018 38.766 0.252 RESID 6 (F): H 7.276 7.276 8.047 -0.771 RESID 7 (K): N 114.616 114.616 119.404 -4.788 RESID 7 (K): HA 3.961 3.961 3.852 0.109 RESID 7 (K): C 175.105 175.105 178.106 -3.001 RESID 7 (K): CA 58.770 58.770 59.198 -0.428 RESID 7 (K): CB 32.237 32.237 32.199 0.038 RESID 7 (K): H 7.523 7.523 7.583 -0.060 RESID 8 (E): N 117.996 117.996 119.262 -1.266 RESID 8 (E): HA 3.860 3.860 4.052 -0.192 RESID 8 (E): C 174.994 174.994 178.421 -3.427 RESID 8 (E): CA 58.259 58.259 58.762 -0.503 RESID 8 (E): CB 29.303 29.303 29.926 -0.623 RESID 8 (E): H 7.276 7.276 7.767 -0.491 RESID 9 (I): N 117.880 117.880 116.833 1.047 RESID 9 (I): HA 3.442 3.442 3.634 -0.192 RESID 9 (I): C 177.620 177.620 176.452 1.168 RESID 9 (I): CA 63.411 63.411 63.385 0.026 RESID 9 (I): CB 37.711 37.711 37.629 0.082 RESID 9 (I): H 7.166 7.166 7.536 -0.370 RESID 10 (D): N 119.154 119.154 122.004 -2.850 RESID 10 (D): HA 3.852 3.852 4.680 -0.828 RESID 10 (D): C 174.446 174.446 176.988 -2.542 RESID 10 (D): CA 52.387 52.387 53.726 -1.339 RESID 10 (D): CB 38.297 38.297 39.267 -0.971 RESID 10 (D): H 7.629 7.629 7.473 0.156 RESID 11 (V): N 124.080 124.080 124.224 -0.144 RESID 11 (V): HA 3.810 3.810 3.783 0.027 RESID 11 (V): C 174.883 174.883 176.750 -1.867 RESID 11 (V): CA 64.888 64.888 64.805 0.083 RESID 11 (V): CB 31.920 31.920 31.403 0.517 RESID 11 (V): H 7.956 7.956 7.950 0.006 RESID 12 (N): N 114.490 114.490 116.640 -2.150 RESID 12 (N): HA 4.760 4.760 4.652 0.108 RESID 12 (N): C 173.671 173.671 176.602 -2.931 RESID 12 (N): CA 51.618 51.618 52.615 -0.997 RESID 12 (N): CB 36.572 36.572 37.433 -0.861 RESID 12 (N): H 7.630 7.630 7.922 -0.292 RESID 13 (G): N 109.255 109.255 108.573 0.682 RESID 13 (G): C 172.031 172.031 174.982 -2.951 RESID 13 (G): CA 46.998 46.998 46.664 0.334 RESID 13 (G): H 7.643 7.643 8.073 -0.430 RESID 14 (D): N 118.441 118.441 119.211 -0.770 RESID 14 (D): HA 4.530 4.530 4.613 -0.083 RESID 14 (D): C 174.877 174.877 177.759 -2.882 RESID 14 (D): CA 52.873 52.873 53.483 -0.610 RESID 14 (D): CB 40.029 40.029 41.182 -1.153 RESID 14 (D): H 7.956 7.956 7.891 0.065 RESID 15 (G): N 118.441 118.441 107.373 11.068 RESID 15 (G): C 169.627 169.627 173.281 -3.654 RESID 15 (G): CA 45.873 45.873 45.823 0.050 RESID 15 (G): H 10.286 10.286 8.778 1.508 RESID 16 (A): N 122.512 122.512 121.770 0.742 RESID 16 (A): HA 4.930 4.930 5.728 -0.798 RESID 16 (A): C 172.696 172.696 176.091 -3.395 RESID 16 (A): CA 49.879 49.879 50.852 -0.973 RESID 16 (A): CB 22.138 22.138 22.336 -0.198 RESID 16 (A): H 7.883 7.883 7.700 0.183 RESID 17 (V): N 124.615 124.615 118.266 6.349 RESID 17 (V): HA 4.940 4.940 4.830 0.110 RESID 17 (V): C 172.461 172.461 175.270 -2.809 RESID 17 (V): CA 60.441 60.441 60.094 0.347 RESID 17 (V): CB 32.536 32.536 34.463 -1.927 RESID 17 (V): H 9.373 9.373 8.794 0.579 RESID 18 (S): N 125.090 125.090 121.936 3.154 RESID 18 (S): HA 4.970 4.970 4.973 -0.003 RESID 18 (S): C 172.145 172.145 175.843 -3.698 RESID 18 (S): CA 55.641 55.641 57.301 -1.660 RESID 18 (S): CB 66.313 66.313 64.963 1.350 RESID 18 (S): H 8.885 8.885 8.480 0.405 RESID 19 (Y): N 123.319 123.319 119.634 3.685 RESID 19 (Y): HA 4.960 4.960 3.583 1.377 RESID 19 (Y): C 174.218 174.218 177.283 -3.065 RESID 19 (Y): CA 62.398 62.398 60.694 1.704 RESID 19 (Y): CB 36.859 36.859 36.864 -0.005 RESID 19 (Y): H 9.180 9.180 7.731 1.449 RESID 20 (E): N 117.323 117.323 118.618 -1.295 RESID 20 (E): HA 4.780 4.780 3.724 1.056 RESID 20 (E): C 177.285 177.285 178.823 -1.538 RESID 20 (E): CA 59.770 59.770 59.497 0.273 RESID 20 (E): CB 28.465 28.465 28.406 0.059 RESID 20 (E): H 8.520 8.520 7.505 1.015 RESID 21 (E): N 120.067 120.067 119.639 0.428 RESID 21 (E): HA 4.780 4.780 3.939 0.841 RESID 21 (E): C 177.617 177.617 178.936 -1.319 RESID 21 (E): CA 58.901 58.901 59.107 -0.206 RESID 21 (E): CB 27.898 27.898 29.164 -1.266 RESID 21 (E): H 7.738 7.738 7.145 0.593 RESID 22 (V): N 122.931 122.931 120.624 2.307 RESID 22 (V): HA 3.500 3.500 3.408 0.092 RESID 22 (V): C 173.899 173.899 177.255 -3.356 RESID 22 (V): CA 67.530 67.530 66.156 1.374 RESID 22 (V): CB 30.781 30.781 31.752 -0.971 RESID 22 (V): H 8.110 8.110 8.255 -0.145 RESID 23 (K): N 120.609 120.609 119.629 0.980 RESID 23 (K): HA 3.500 3.500 3.944 -0.444 RESID 23 (K): C 175.965 175.965 178.937 -2.972 RESID 23 (K): CA 60.155 60.155 59.215 0.940 RESID 23 (K): CB 31.640 31.640 32.035 -0.395 RESID 23 (K): H 8.613 8.613 7.586 1.027 RESID 24 (A): N 121.619 121.619 122.138 -0.519 RESID 24 (A): HA 4.020 4.020 4.073 -0.053 RESID 24 (A): C 176.843 176.843 179.543 -2.700 RESID 24 (A): CA 54.755 54.755 55.073 -0.318 RESID 24 (A): CB 18.084 18.084 18.384 -0.300 RESID 24 (A): H 8.038 8.038 7.954 0.084 RESID 25 (F): N 118.380 118.380 118.014 0.366 RESID 25 (F): HA 4.220 4.220 4.159 0.061 RESID 25 (F): C 174.657 174.657 178.547 -3.890 RESID 25 (F): CA 61.143 61.143 60.313 0.830 RESID 25 (F): CB 39.566 39.566 38.303 1.263 RESID 25 (F): H 7.668 7.668 8.425 -0.757 RESID 26 (V): N 117.975 117.975 119.087 -1.112 RESID 26 (V): HA 3.180 3.180 3.786 -0.606 RESID 26 (V): C 175.212 175.212 177.894 -2.682 RESID 26 (V): CA 66.539 66.539 65.538 1.000 RESID 26 (V): CB 31.406 31.406 31.856 -0.450 RESID 26 (V): H 8.667 8.667 7.905 0.762 RESID 27 (S): N 112.988 112.988 115.056 -2.068 RESID 27 (S): HA 4.900 4.900 4.385 0.515 RESID 27 (S): C 172.256 172.256 174.823 -2.567 RESID 27 (S): CA 60.403 60.403 60.504 -0.101 RESID 27 (S): CB 63.131 63.131 63.173 -0.042 RESID 27 (S): H 8.138 8.138 7.648 0.490 RESID 28 (K): N 119.278 119.278 118.106 1.172 RESID 28 (K): HA 4.060 4.060 4.181 -0.121 RESID 28 (K): C 174.753 174.753 177.334 -2.581 RESID 28 (K): CA 57.899 57.899 57.433 0.466 RESID 28 (K): CB 32.223 32.223 32.242 -0.019 RESID 28 (K): H 7.077 7.077 7.365 -0.288 RESID 29 (K): N 116.136 116.136 116.932 -0.796 RESID 29 (K): HA 4.260 4.260 4.424 -0.164 RESID 29 (K): C 173.137 173.137 176.343 -3.206 RESID 29 (K): CA 55.008 55.008 56.623 -1.615 RESID 29 (K): CB 33.689 33.689 33.964 -0.275 RESID 29 (K): H 7.452 7.452 8.031 -0.579 RESID 30 (R): N 116.823 116.823 116.038 0.785 RESID 30 (R): HA 4.470 4.470 4.429 0.041 RESID 30 (R): C 169.632 169.632 173.405 -3.773 RESID 30 (R): CA 54.380 54.380 55.360 -0.980 RESID 30 (R): CB 31.072 31.072 31.384 -0.312 RESID 30 (R): H 8.079 8.079 7.438 0.641 RESID 31 (A): N 121.111 121.111 123.164 -2.053 RESID 31 (A): HA 4.460 4.460 4.648 -0.188 RESID 31 (A): C 175.120 175.120 176.708 -1.588 RESID 31 (A): CA 50.997 50.997 51.416 -0.419 RESID 31 (A): CB 18.095 18.095 18.943 -0.848 RESID 31 (A): H 7.929 7.929 8.349 -0.420 RESID 32 (I): N 123.829 123.829 124.905 -1.076 RESID 32 (I): HA 4.390 4.390 4.393 -0.003 RESID 32 (I): C 173.398 173.398 174.436 -1.038 RESID 32 (I): CA 61.031 61.031 60.264 0.767 RESID 32 (I): CB 37.165 37.165 40.707 -3.542 RESID 32 (I): H 8.552 8.552 8.365 0.187 RESID 33 (K): N 130.536 130.536 129.795 0.741 RESID 33 (K): HA 4.020 4.020 4.378 -0.358 RESID 33 (K): C 174.009 174.009 175.592 -1.583 RESID 33 (K): CA 56.641 56.641 56.461 0.180 RESID 33 (K): CB 37.410 37.410 32.314 5.096 RESID 33 (K): H 9.444 9.444 8.424 1.020 RESID 34 (N): N 120.119 120.119 124.899 -4.780 RESID 34 (N): HA 4.780 4.780 4.917 -0.137 RESID 34 (N): C 171.824 171.824 175.130 -3.306 RESID 34 (N): CA 51.003 51.003 52.244 -1.241 RESID 34 (N): CB 38.288 38.288 39.870 -1.583 RESID 34 (N): H 8.724 8.724 8.622 0.102 RESID 35 (E): N 124.613 124.613 124.230 0.383 RESID 35 (E): HA 4.290 4.290 4.073 0.217 RESID 35 (E): C 174.770 174.770 177.387 -2.617 RESID 35 (E): CA 59.307 59.307 59.926 -0.619 RESID 35 (E): CB 28.756 28.756 29.979 -1.223 RESID 35 (E): H 8.860 8.860 8.815 0.045 RESID 36 (Q): N 118.117 118.117 120.381 -2.264 RESID 36 (Q): HA 4.780 4.780 4.197 0.583 RESID 36 (Q): C 176.083 176.083 178.314 -2.231 RESID 36 (Q): CA 59.141 59.141 58.795 0.346 RESID 36 (Q): CB 27.596 27.596 28.438 -0.842 RESID 36 (Q): H 8.346 8.346 8.178 0.168 RESID 37 (L): N 119.945 119.945 120.842 -0.897 RESID 37 (L): HA 4.100 4.100 4.104 -0.004 RESID 37 (L): C 175.096 175.096 178.568 -3.472 RESID 37 (L): CA 57.387 57.387 58.055 -0.668 RESID 37 (L): CB 41.203 41.203 41.253 -0.050 RESID 37 (L): H 7.469 7.469 8.237 -0.768 RESID 38 (L): N 119.102 119.102 118.804 0.298 RESID 38 (L): HA 4.130 4.130 4.009 0.121 RESID 38 (L): C 175.531 175.531 179.252 -3.721 RESID 38 (L): CA 57.873 57.873 58.364 -0.491 RESID 38 (L): CB 40.865 40.865 40.810 0.055 RESID 38 (L): H 7.110 7.110 7.688 -0.578 RESID 39 (Q): N 118.022 118.022 118.766 -0.744 RESID 39 (Q): HA 3.930 3.930 4.138 -0.208 RESID 39 (Q): C 175.315 175.315 178.935 -3.620 RESID 39 (Q): CA 59.511 59.511 58.811 0.700 RESID 39 (Q): CB 27.894 27.894 28.504 -0.610 RESID 39 (Q): H 8.579 8.579 7.710 0.869 RESID 40 (L): N 120.372 120.372 121.034 -0.662 RESID 40 (L): HA 3.940 3.940 3.980 -0.040 RESID 40 (L): C 176.514 176.514 179.075 -2.561 RESID 40 (L): CA 57.627 57.627 58.060 -0.433 RESID 40 (L): CB 42.048 42.048 42.200 -0.152 RESID 40 (L): H 7.890 7.890 8.671 -0.781 RESID 41 (I): N 120.723 120.723 118.875 1.848 RESID 41 (I): HA 4.140 4.140 3.690 0.450 RESID 41 (I): C 174.220 174.220 178.361 -4.141 RESID 41 (I): CA 66.019 66.019 64.134 1.885 RESID 41 (I): CB 38.279 38.279 36.559 1.720 RESID 41 (I): H 8.106 8.106 8.579 -0.473 RESID 42 (F): N 119.850 119.850 122.481 -2.631 RESID 42 (F): HA 4.780 4.780 4.023 0.757 RESID 42 (F): C 173.670 173.670 176.994 -3.324 RESID 42 (F): CA 62.896 62.896 61.353 1.543 RESID 42 (F): CB 40.018 40.018 38.539 1.479 RESID 42 (F): H 8.695 8.695 8.390 0.305 RESID 43 (K): N 115.976 115.976 117.909 -1.933 RESID 43 (K): HA 4.020 4.020 3.519 0.501 RESID 43 (K): C 175.313 175.313 177.784 -2.471 RESID 43 (K): CA 58.890 58.890 58.604 0.286 RESID 43 (K): CB 32.519 32.519 32.237 0.282 RESID 43 (K): H 8.405 8.405 7.626 0.779 RESID 44 (S): N 112.481 112.481 113.854 -1.373 RESID 44 (S): HA 4.100 4.100 4.175 -0.075 RESID 44 (S): C 172.469 172.469 175.850 -3.381 RESID 44 (S): CA 61.017 61.017 60.921 0.096 RESID 44 (S): CB 63.450 63.450 63.524 -0.074 RESID 44 (S): H 7.492 7.492 7.708 -0.216 RESID 45 (I): N 120.793 120.793 118.898 1.895 RESID 45 (I): HA 3.560 3.560 2.735 0.825 RESID 45 (I): C 174.535 174.535 175.923 -1.388 RESID 45 (I): CA 62.775 62.775 63.376 -0.601 RESID 45 (I): CB 37.979 37.979 38.004 -0.025 RESID 45 (I): H 7.407 7.407 7.719 -0.312 RESID 46 (D): N 118.226 118.226 119.671 -1.445 RESID 46 (D): HA 4.400 4.400 4.399 0.001 RESID 46 (D): C 173.226 173.226 176.011 -2.785 RESID 46 (D): CA 52.245 52.245 54.297 -2.051 RESID 46 (D): CB 38.032 38.032 41.437 -3.405 RESID 46 (D): H 7.343 7.343 7.582 -0.239 RESID 47 (A): N 130.084 130.084 128.618 1.466 RESID 47 (A): HA 4.390 4.390 3.984 0.406 RESID 47 (A): C 176.299 176.299 177.867 -1.568 RESID 47 (A): CA 54.566 54.566 54.274 0.292 RESID 47 (A): CB 19.220 19.220 19.331 -0.111 RESID 47 (A): H 7.742 7.742 8.484 -0.742 RESID 48 (D): N 113.283 113.283 113.566 -0.283 RESID 48 (D): HA 4.600 4.600 4.615 -0.015 RESID 48 (D): C 175.111 175.111 177.038 -1.927 RESID 48 (D): CA 52.510 52.510 53.240 -0.730 RESID 48 (D): CB 39.439 39.439 41.109 -1.670 RESID 48 (D): H 8.038 8.038 7.821 0.217 RESID 49 (G): C 172.256 172.256 174.665 -2.409 RESID 49 (G): CA 46.734 46.734 45.722 1.012 RESID 49 (G): H 7.775 7.775 7.943 -0.168 RESID 50 (N): N 119.017 119.017 118.783 0.234 RESID 50 (N): HA 4.630 4.630 4.604 0.026 RESID 50 (N): C 173.670 173.670 176.694 -3.024 RESID 50 (N): CA 52.376 52.376 51.148 1.228 RESID 50 (N): CB 37.412 37.412 36.795 0.616 RESID 50 (N): H 8.155 8.155 7.905 0.250 RESID 51 (G): C 169.963 169.963 173.596 -3.633 RESID 51 (G): CA 45.237 45.237 47.221 -1.984 RESID 51 (G): H 10.668 10.668 8.688 1.980 RESID 52 (E): N 116.254 116.254 118.991 -2.737 RESID 52 (E): HA 4.960 4.960 5.070 -0.110 RESID 52 (E): C 171.378 171.378 175.328 -3.950 RESID 52 (E): CA 53.307 53.307 54.224 -0.916 RESID 52 (E): CB 33.081 33.081 32.347 0.734 RESID 52 (E): H 7.579 7.579 8.288 -0.709 RESID 53 (I): N 126.770 126.770 121.957 4.813 RESID 53 (I): HA 4.980 4.980 4.972 0.008 RESID 53 (I): C 172.922 172.922 176.339 -3.417 RESID 53 (I): CA 59.646 59.646 61.099 -1.453 RESID 53 (I): CB 38.017 38.017 38.806 -0.789 RESID 53 (I): H 9.661 9.661 9.112 0.549 RESID 54 (D): N 128.225 128.225 127.147 1.078 RESID 54 (D): HA 4.910 4.910 5.178 -0.268 RESID 54 (D): C 173.562 173.562 178.085 -4.523 RESID 54 (D): CA 51.892 51.892 53.366 -1.474 RESID 54 (D): CB 41.900 41.900 41.625 0.275 RESID 54 (D): H 8.771 8.771 9.290 -0.519 RESID 55 (Q): N 116.090 116.090 120.824 -4.734 RESID 55 (Q): HA 3.340 3.340 2.801 0.539 RESID 55 (Q): C 175.643 175.643 177.654 -2.011 RESID 55 (Q): CA 59.645 59.645 59.675 -0.029 RESID 55 (Q): CB 27.897 27.897 28.247 -0.350 RESID 55 (Q): H 8.563 8.563 8.541 0.022 RESID 56 (N): N 119.830 119.830 119.719 0.111 RESID 56 (N): HA 4.770 4.770 4.263 0.507 RESID 56 (N): C 178.242 178.242 177.455 0.787 RESID 56 (N): CA 55.887 55.887 57.240 -1.353 RESID 56 (N): CB 38.263 38.263 37.882 0.381 RESID 56 (N): H 8.205 8.205 8.674 -0.469 RESID 57 (E): N 123.242 123.242 120.250 2.992 RESID 57 (E): HA 4.010 4.010 3.965 0.045 RESID 57 (E): C 177.498 177.498 179.025 -1.527 RESID 57 (E): CA 58.640 58.640 59.410 -0.770 RESID 57 (E): CB 29.624 29.624 29.422 0.203 RESID 57 (E): H 9.079 9.079 8.058 1.021 RESID 58 (F): N 119.057 119.057 120.645 -1.588 RESID 58 (F): HA 4.030 4.030 4.261 -0.231 RESID 58 (F): C 173.784 173.784 177.293 -3.509 RESID 58 (F): CA 61.744 61.744 61.401 0.343 RESID 58 (F): CB 39.581 39.581 38.907 0.674 RESID 58 (F): H 8.795 8.795 8.232 0.563 RESID 59 (A): N 120.919 120.919 121.875 -0.956 RESID 59 (A): HA 3.960 3.960 4.118 -0.158 RESID 59 (A): C 177.602 177.602 179.391 -1.789 RESID 59 (A): CA 54.928 54.928 55.134 -0.206 RESID 59 (A): CB 17.791 17.791 18.305 -0.514 RESID 59 (A): H 8.158 8.158 8.397 -0.239 RESID 60 (K): N 116.767 116.767 117.417 -0.650 RESID 60 (K): HA 4.050 4.050 4.135 -0.085 RESID 60 (K): C 175.309 175.309 178.401 -3.092 RESID 60 (K): CA 58.274 58.274 58.113 0.161 RESID 60 (K): CB 32.221 32.221 32.300 -0.079 RESID 60 (K): H 7.554 7.554 7.926 -0.372 RESID 61 (F): N 118.086 118.086 120.244 -2.158 RESID 61 (F): HA 4.490 4.490 4.297 0.193 RESID 61 (F): C 173.559 173.559 175.554 -1.995 RESID 61 (F): CA 58.521 58.521 58.245 0.276 RESID 61 (F): CB 40.039 40.039 39.900 0.139 RESID 61 (F): H 7.231 7.231 7.735 -0.504 RESID 62 (Y): N 120.802 120.802 122.210 -1.408 RESID 62 (Y): HA 4.470 4.470 3.768 0.703 RESID 62 (Y): C 173.559 173.559 175.482 -1.923 RESID 62 (Y): CA 60.888 60.888 59.786 1.101 RESID 62 (Y): CB 38.274 38.274 38.143 0.131 RESID 62 (Y): H 8.301 8.301 7.903 0.398 RESID 63 (G): N 132.741 132.741 115.917 16.824 RESID 63 (G): C 172.799 172.799 174.889 -2.090 RESID 63 (G): CA 46.252 46.252 44.979 1.273 RESID 63 (G): H 8.293 8.293 7.914 0.379 RESID 64 (S): N 115.064 115.064 115.518 -0.454 RESID 64 (S): HA 4.780 4.780 4.604 0.176 RESID 64 (S): C 170.939 170.939 175.249 -4.310 RESID 64 (S): CA 60.525 60.525 57.993 2.532 RESID 64 (S): CB 63.430 63.430 63.314 0.116 RESID 64 (S): H 7.833 7.833 7.754 0.079 RESID 65 (I): N 112.928 112.928 120.705 -7.777 RESID 65 (I): HA 4.260 4.260 4.159 0.101 RESID 65 (I): C 175.695 175.695 175.896 -0.201 RESID 65 (I): CA 59.752 59.752 61.039 -1.287 RESID 65 (I): CB 39.722 39.722 37.544 2.178 RESID 65 (I): H 6.935 6.935 7.753 -0.818 N HA C CA CB H RESID 6 (F): -2.097 -0.118 -1.435 1.932 0.252 -0.771 RESID 7 (K): -4.788 0.109 -3.001 -0.428 0.038 -0.060 RESID 8 (E): -1.266 -0.192 -3.427 -0.503 -0.623 -0.491 RESID 9 (I): 1.047 -0.192 1.168 0.026 0.082 -0.370 RESID 10 (D): -2.850 -0.828 -2.542 -1.339 -0.971 0.156 RESID 11 (V): -0.144 0.027 -1.867 0.083 0.517 0.006 RESID 12 (N): -2.150 0.108 -2.931 -0.997 -0.861 -0.292 RESID 13 (G): 0.682 ----- -2.951 0.334 ----- -0.430 RESID 14 (D): -0.770 -0.083 -2.882 -0.610 -1.153 0.065 RESID 15 (G): 11.068 ----- -3.654 0.050 ----- 1.508 RESID 16 (A): 0.742 -0.798 -3.395 -0.973 -0.198 0.183 RESID 17 (V): 6.349 0.110 -2.809 0.347 -1.927 0.579 RESID 18 (S): 3.154 -0.003 -3.698 -1.660 1.350 0.405 RESID 19 (Y): 3.685 1.377 -3.065 1.704 -0.005 1.449 RESID 20 (E): -1.295 1.056 -1.538 0.273 0.059 1.015 RESID 21 (E): 0.428 0.841 -1.319 -0.206 -1.266 0.593 RESID 22 (V): 2.307 0.092 -3.356 1.374 -0.971 -0.145 RESID 23 (K): 0.980 -0.444 -2.972 0.940 -0.395 1.027 RESID 24 (A): -0.519 -0.053 -2.700 -0.318 -0.300 0.084 RESID 25 (F): 0.366 0.061 -3.890 0.830 1.263 -0.757 RESID 26 (V): -1.112 -0.606 -2.682 1.000 -0.450 0.762 RESID 27 (S): -2.068 0.515 -2.567 -0.101 -0.042 0.490 RESID 28 (K): 1.172 -0.121 -2.581 0.466 -0.019 -0.288 RESID 29 (K): -0.796 -0.164 -3.206 -1.615 -0.275 -0.579 RESID 30 (R): 0.785 0.041 -3.773 -0.980 -0.312 0.641 RESID 31 (A): -2.053 -0.188 -1.588 -0.419 -0.848 -0.420 RESID 32 (I): -1.076 -0.003 -1.038 0.767 -3.542 0.187 RESID 33 (K): 0.741 -0.358 -1.583 0.180 5.096 1.020 RESID 34 (N): -4.780 -0.137 -3.306 -1.241 -1.583 0.102 RESID 35 (E): 0.383 0.217 -2.617 -0.619 -1.223 0.045 RESID 36 (Q): -2.264 0.583 -2.231 0.346 -0.842 0.168 RESID 37 (L): -0.897 -0.004 -3.472 -0.668 -0.050 -0.768 RESID 38 (L): 0.298 0.121 -3.721 -0.491 0.055 -0.578 RESID 39 (Q): -0.744 -0.208 -3.620 0.700 -0.610 0.869 RESID 40 (L): -0.662 -0.040 -2.561 -0.433 -0.152 -0.781 RESID 41 (I): 1.848 0.450 -4.141 1.885 1.720 -0.473 RESID 42 (F): -2.631 0.757 -3.324 1.543 1.479 0.305 RESID 43 (K): -1.933 0.501 -2.471 0.286 0.282 0.779 RESID 44 (S): -1.373 -0.075 -3.381 0.096 -0.074 -0.216 RESID 45 (I): 1.895 0.825 -1.388 -0.601 -0.025 -0.312 RESID 46 (D): -1.445 0.001 -2.785 -2.051 -3.405 -0.239 RESID 47 (A): 1.466 0.406 -1.568 0.292 -0.111 -0.742 RESID 48 (D): -0.283 -0.015 -1.927 -0.730 -1.670 0.217 RESID 49 (G): ----- ----- -2.409 1.012 ----- -0.168 RESID 50 (N): 0.234 0.026 -3.024 1.228 0.616 0.250 RESID 51 (G): ----- ----- -3.633 -1.984 ----- 1.980 RESID 52 (E): -2.737 -0.110 -3.950 -0.916 0.734 -0.709 RESID 53 (I): 4.813 0.008 -3.417 -1.453 -0.789 0.549 RESID 54 (D): 1.078 -0.268 -4.523 -1.474 0.275 -0.519 RESID 55 (Q): -4.734 0.539 -2.011 -0.029 -0.350 0.022 RESID 56 (N): 0.111 0.507 0.787 -1.353 0.381 -0.469 RESID 57 (E): 2.992 0.045 -1.527 -0.770 0.203 1.021 RESID 58 (F): -1.588 -0.231 -3.509 0.343 0.674 0.563 RESID 59 (A): -0.956 -0.158 -1.789 -0.206 -0.514 -0.239 RESID 60 (K): -0.650 -0.085 -3.092 0.161 -0.079 -0.372 RESID 61 (F): -2.158 0.193 -1.995 0.276 0.139 -0.504 RESID 62 (Y): -1.408 0.703 -1.923 1.101 0.131 0.398 RESID 63 (G): 16.824 ----- -2.090 1.273 ----- 0.379 RESID 64 (S): -0.454 0.176 -4.310 2.532 0.116 0.079 RESID 65 (I): -7.777 0.101 -0.201 -1.287 2.178 -0.818 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 59 Average Difference: -0.111 +/- 3.564 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 62 Average Difference: -0.164 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 2.834 ppm Count: 60 Average Difference: 2.607 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 61 Average Difference: 0.019 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 56 Average Difference: 0.123 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 61 Average Difference: -0.089 +/- 0.630 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.722 2.947 RESID 5 (L): HA 4.210 4.210 3.968 0.242 RESID 5 (L): CA 58.825 58.825 57.176 1.649 RESID 5 (L): CB 42.265 42.265 41.187 1.078 RESID 5 (L): H 7.998 7.998 7.958 0.040 RESID 6 (F): N 117.996 117.996 119.831 -1.835 RESID 6 (F): HA 3.860 3.860 3.656 0.204 RESID 6 (F): C 175.520 175.520 176.879 -1.359 RESID 6 (F): CA 63.214 63.214 61.200 2.014 RESID 6 (F): CB 39.018 39.018 38.599 0.419 RESID 6 (F): H 7.276 7.276 7.989 -0.713 RESID 7 (K): N 114.616 114.616 116.999 -2.383 RESID 7 (K): HA 3.961 3.961 3.863 0.098 RESID 7 (K): C 175.105 175.105 177.975 -2.870 RESID 7 (K): CA 58.770 58.770 58.687 0.083 RESID 7 (K): CB 32.237 32.237 32.289 -0.052 RESID 7 (K): H 7.523 7.523 7.551 -0.028 RESID 8 (E): N 117.996 117.996 118.947 -0.951 RESID 8 (E): HA 3.860 3.860 4.010 -0.150 RESID 8 (E): C 174.994 174.994 178.321 -3.327 RESID 8 (E): CA 58.259 58.259 58.681 -0.422 RESID 8 (E): CB 29.303 29.303 29.665 -0.362 RESID 8 (E): H 7.276 7.276 7.650 -0.374 RESID 9 (I): N 117.880 117.880 116.184 1.696 RESID 9 (I): HA 3.442 3.442 3.716 -0.274 RESID 9 (I): C 177.620 177.620 176.473 1.147 RESID 9 (I): CA 63.411 63.411 62.345 1.066 RESID 9 (I): CB 37.711 37.711 36.827 0.884 RESID 9 (I): H 7.166 7.166 7.356 -0.190 RESID 10 (D): N 119.154 119.154 121.978 -2.824 RESID 10 (D): HA 3.852 3.852 4.490 -0.638 RESID 10 (D): C 174.446 174.446 177.253 -2.807 RESID 10 (D): CA 52.387 52.387 53.853 -1.466 RESID 10 (D): CB 38.297 38.297 39.041 -0.744 RESID 10 (D): H 7.629 7.629 7.393 0.236 RESID 11 (V): N 124.080 124.080 123.403 0.677 RESID 11 (V): HA 3.810 3.810 3.690 0.120 RESID 11 (V): C 174.883 174.883 176.668 -1.785 RESID 11 (V): CA 64.888 64.888 64.977 -0.089 RESID 11 (V): CB 31.920 31.920 31.716 0.204 RESID 11 (V): H 7.956 7.956 7.808 0.148 RESID 12 (N): N 114.490 114.490 116.629 -2.139 RESID 12 (N): HA 4.760 4.760 4.626 0.134 RESID 12 (N): C 173.671 173.671 176.477 -2.806 RESID 12 (N): CA 51.618 51.618 52.456 -0.838 RESID 12 (N): CB 36.572 36.572 37.212 -0.640 RESID 12 (N): H 7.630 7.630 7.839 -0.209 RESID 13 (G): N 109.255 109.255 108.777 0.478 RESID 13 (G): C 172.031 172.031 174.808 -2.777 RESID 13 (G): CA 46.998 46.998 46.583 0.415 RESID 13 (G): H 7.643 7.643 8.052 -0.409 RESID 14 (D): N 118.441 118.441 118.972 -0.531 RESID 14 (D): HA 4.530 4.530 4.639 -0.109 RESID 14 (D): C 174.877 174.877 177.509 -2.632 RESID 14 (D): CA 52.873 52.873 53.077 -0.204 RESID 14 (D): CB 40.029 40.029 41.363 -1.334 RESID 14 (D): H 7.956 7.956 7.785 0.172 RESID 15 (G): N 118.441 118.441 107.431 11.010 RESID 15 (G): C 169.627 169.627 173.189 -3.562 RESID 15 (G): CA 45.873 45.873 45.715 0.158 RESID 15 (G): H 10.286 10.286 8.748 1.538 RESID 16 (A): N 122.512 122.512 121.696 0.816 RESID 16 (A): HA 4.930 4.930 5.752 -0.822 RESID 16 (A): C 172.696 172.696 176.058 -3.362 RESID 16 (A): CA 49.879 49.879 50.745 -0.866 RESID 16 (A): CB 22.138 22.138 22.432 -0.294 RESID 16 (A): H 7.883 7.883 7.918 -0.035 RESID 17 (V): N 124.615 124.615 118.099 6.516 RESID 17 (V): HA 4.940 4.940 4.863 0.077 RESID 17 (V): C 172.461 172.461 175.339 -2.878 RESID 17 (V): CA 60.441 60.441 60.153 0.288 RESID 17 (V): CB 32.536 32.536 34.504 -1.968 RESID 17 (V): H 9.373 9.373 8.765 0.608 RESID 18 (S): N 125.090 125.090 122.221 2.869 RESID 18 (S): HA 4.970 4.970 5.181 -0.211 RESID 18 (S): C 172.145 172.145 176.187 -4.042 RESID 18 (S): CA 55.641 55.641 57.335 -1.694 RESID 18 (S): CB 66.313 66.313 64.962 1.351 RESID 18 (S): H 8.885 8.885 8.610 0.275 RESID 19 (Y): N 123.319 123.319 120.309 3.010 RESID 19 (Y): HA 4.960 4.960 3.945 1.015 RESID 19 (Y): C 174.218 174.218 177.356 -3.138 RESID 19 (Y): CA 62.398 62.398 60.967 1.431 RESID 19 (Y): CB 36.859 36.859 36.882 -0.023 RESID 19 (Y): H 9.180 9.180 8.013 1.167 RESID 20 (E): N 117.323 117.323 118.745 -1.422 RESID 20 (E): HA 4.780 4.780 3.728 1.052 RESID 20 (E): C 177.285 177.285 178.872 -1.587 RESID 20 (E): CA 59.770 59.770 59.364 0.406 RESID 20 (E): CB 28.465 28.465 28.458 0.007 RESID 20 (E): H 8.520 8.520 7.612 0.908 RESID 21 (E): N 120.067 120.067 119.933 0.134 RESID 21 (E): HA 4.780 4.780 3.925 0.855 RESID 21 (E): C 177.617 177.617 178.895 -1.278 RESID 21 (E): CA 58.901 58.901 59.555 -0.654 RESID 21 (E): CB 27.898 27.898 29.358 -1.460 RESID 21 (E): H 7.738 7.738 7.278 0.460 RESID 22 (V): N 122.931 122.931 120.838 2.093 RESID 22 (V): HA 3.500 3.500 3.923 -0.423 RESID 22 (V): C 173.899 173.899 177.596 -3.697 RESID 22 (V): CA 67.530 67.530 66.122 1.408 RESID 22 (V): CB 30.781 30.781 31.648 -0.867 RESID 22 (V): H 8.110 8.110 8.448 -0.338 RESID 23 (K): N 120.609 120.609 119.902 0.707 RESID 23 (K): HA 3.500 3.500 3.978 -0.478 RESID 23 (K): C 175.965 175.965 179.170 -3.205 RESID 23 (K): CA 60.155 60.155 59.397 0.758 RESID 23 (K): CB 31.640 31.640 32.094 -0.454 RESID 23 (K): H 8.613 8.613 7.781 0.832 RESID 24 (A): N 121.619 121.619 122.049 -0.430 RESID 24 (A): HA 4.020 4.020 4.037 -0.017 RESID 24 (A): C 176.843 176.843 179.103 -2.260 RESID 24 (A): CA 54.755 54.755 55.073 -0.318 RESID 24 (A): CB 18.084 18.084 18.281 -0.197 RESID 24 (A): H 8.038 8.038 7.995 0.043 RESID 25 (F): N 118.380 118.380 119.500 -1.120 RESID 25 (F): HA 4.220 4.220 4.166 0.054 RESID 25 (F): C 174.657 174.657 178.165 -3.508 RESID 25 (F): CA 61.143 61.143 59.575 1.568 RESID 25 (F): CB 39.566 39.566 38.673 0.893 RESID 25 (F): H 7.668 7.668 8.157 -0.489 RESID 26 (V): N 117.975 117.975 119.034 -1.059 RESID 26 (V): HA 3.180 3.180 3.535 -0.355 RESID 26 (V): C 175.212 175.212 177.861 -2.649 RESID 26 (V): CA 66.539 66.539 65.437 1.102 RESID 26 (V): CB 31.406 31.406 31.815 -0.409 RESID 26 (V): H 8.667 8.667 7.811 0.856 RESID 27 (S): N 112.988 112.988 115.727 -2.739 RESID 27 (S): HA 4.900 4.900 4.464 0.436 RESID 27 (S): C 172.256 172.256 175.246 -2.990 RESID 27 (S): CA 60.403 60.403 60.987 -0.584 RESID 27 (S): CB 63.131 63.131 63.177 -0.046 RESID 27 (S): H 8.138 8.138 7.797 0.341 RESID 28 (K): N 119.278 119.278 119.766 -0.488 RESID 28 (K): HA 4.060 4.060 4.178 -0.118 RESID 28 (K): C 174.753 174.753 177.123 -2.370 RESID 28 (K): CA 57.899 57.899 58.205 -0.306 RESID 28 (K): CB 32.223 32.223 32.834 -0.611 RESID 28 (K): H 7.077 7.077 7.421 -0.344 RESID 29 (K): N 116.136 116.136 116.539 -0.403 RESID 29 (K): HA 4.260 4.260 4.401 -0.141 RESID 29 (K): C 173.137 173.137 176.250 -3.113 RESID 29 (K): CA 55.008 55.008 56.548 -1.540 RESID 29 (K): CB 33.689 33.689 33.987 -0.298 RESID 29 (K): H 7.452 7.452 7.889 -0.437 RESID 30 (R): N 116.823 116.823 116.310 0.513 RESID 30 (R): HA 4.470 4.470 4.460 0.010 RESID 30 (R): C 169.632 169.632 173.656 -4.024 RESID 30 (R): CA 54.380 54.380 55.503 -1.123 RESID 30 (R): CB 31.072 31.072 31.715 -0.643 RESID 30 (R): H 8.079 8.079 7.411 0.668 RESID 31 (A): N 121.111 121.111 122.854 -1.743 RESID 31 (A): HA 4.460 4.460 4.658 -0.198 RESID 31 (A): C 175.120 175.120 176.357 -1.237 RESID 31 (A): CA 50.997 50.997 51.469 -0.472 RESID 31 (A): CB 18.095 18.095 18.810 -0.715 RESID 31 (A): H 7.929 7.929 8.352 -0.423 RESID 32 (I): N 123.829 123.829 124.301 -0.472 RESID 32 (I): HA 4.390 4.390 4.303 0.087 RESID 32 (I): C 173.398 173.398 174.564 -1.166 RESID 32 (I): CA 61.031 61.031 60.317 0.714 RESID 32 (I): CB 37.165 37.165 40.473 -3.308 RESID 32 (I): H 8.552 8.552 8.219 0.333 RESID 33 (K): N 130.536 130.536 129.397 1.139 RESID 33 (K): HA 4.020 4.020 4.397 -0.377 RESID 33 (K): C 174.009 174.009 175.478 -1.469 RESID 33 (K): CA 56.641 56.641 56.330 0.311 RESID 33 (K): CB 37.410 37.410 32.106 5.304 RESID 33 (K): H 9.444 9.444 8.376 1.068 RESID 34 (N): N 120.119 120.119 125.339 -5.220 RESID 34 (N): HA 4.780 4.780 4.886 -0.106 RESID 34 (N): C 171.824 171.824 175.171 -3.347 RESID 34 (N): CA 51.003 51.003 52.898 -1.895 RESID 34 (N): CB 38.288 38.288 40.359 -2.071 RESID 34 (N): H 8.724 8.724 8.608 0.116 RESID 35 (E): N 124.613 124.613 124.750 -0.137 RESID 35 (E): HA 4.290 4.290 4.087 0.203 RESID 35 (E): C 174.770 174.770 177.574 -2.804 RESID 35 (E): CA 59.307 59.307 59.236 0.071 RESID 35 (E): CB 28.756 28.756 29.758 -1.002 RESID 35 (E): H 8.860 8.860 8.840 0.020 RESID 36 (Q): N 118.117 118.117 120.240 -2.123 RESID 36 (Q): HA 4.780 4.780 4.186 0.594 RESID 36 (Q): C 176.083 176.083 178.462 -2.379 RESID 36 (Q): CA 59.141 59.141 58.898 0.243 RESID 36 (Q): CB 27.596 27.596 28.534 -0.938 RESID 36 (Q): H 8.346 8.346 8.340 0.006 RESID 37 (L): N 119.945 119.945 121.287 -1.342 RESID 37 (L): HA 4.100 4.100 4.097 0.003 RESID 37 (L): C 175.096 175.096 178.811 -3.715 RESID 37 (L): CA 57.387 57.387 58.030 -0.643 RESID 37 (L): CB 41.203 41.203 41.265 -0.062 RESID 37 (L): H 7.469 7.469 8.249 -0.780 RESID 38 (L): N 119.102 119.102 118.628 0.474 RESID 38 (L): HA 4.130 4.130 4.007 0.123 RESID 38 (L): C 175.531 175.531 179.281 -3.750 RESID 38 (L): CA 57.873 57.873 58.365 -0.492 RESID 38 (L): CB 40.865 40.865 40.889 -0.024 RESID 38 (L): H 7.110 7.110 7.654 -0.544 RESID 39 (Q): N 118.022 118.022 118.674 -0.652 RESID 39 (Q): HA 3.930 3.930 4.083 -0.153 RESID 39 (Q): C 175.315 175.315 178.923 -3.608 RESID 39 (Q): CA 59.511 59.511 58.951 0.560 RESID 39 (Q): CB 27.894 27.894 28.531 -0.637 RESID 39 (Q): H 8.579 8.579 7.609 0.970 RESID 40 (L): N 120.372 120.372 121.009 -0.637 RESID 40 (L): HA 3.940 3.940 4.007 -0.067 RESID 40 (L): C 176.514 176.514 179.286 -2.772 RESID 40 (L): CA 57.627 57.627 58.148 -0.521 RESID 40 (L): CB 42.048 42.048 42.154 -0.106 RESID 40 (L): H 7.890 7.890 8.552 -0.662 RESID 41 (I): N 120.723 120.723 119.229 1.494 RESID 41 (I): HA 4.140 4.140 3.712 0.428 RESID 41 (I): C 174.220 174.220 177.944 -3.724 RESID 41 (I): CA 66.019 66.019 64.540 1.479 RESID 41 (I): CB 38.279 38.279 37.470 0.809 RESID 41 (I): H 8.106 8.106 8.597 -0.491 RESID 42 (F): N 119.850 119.850 121.143 -1.293 RESID 42 (F): HA 4.780 4.780 4.078 0.702 RESID 42 (F): C 173.670 173.670 177.223 -3.553 RESID 42 (F): CA 62.896 62.896 62.034 0.862 RESID 42 (F): CB 40.018 40.018 39.000 1.018 RESID 42 (F): H 8.695 8.695 8.296 0.399 RESID 43 (K): N 115.976 115.976 118.159 -2.183 RESID 43 (K): HA 4.020 4.020 3.673 0.347 RESID 43 (K): C 175.313 175.313 177.746 -2.433 RESID 43 (K): CA 58.890 58.890 58.727 0.163 RESID 43 (K): CB 32.519 32.519 32.330 0.189 RESID 43 (K): H 8.405 8.405 7.766 0.639 RESID 44 (S): N 112.481 112.481 114.015 -1.534 RESID 44 (S): HA 4.100 4.100 4.215 -0.115 RESID 44 (S): C 172.469 172.469 175.944 -3.475 RESID 44 (S): CA 61.017 61.017 60.893 0.124 RESID 44 (S): CB 63.450 63.450 63.530 -0.080 RESID 44 (S): H 7.492 7.492 7.718 -0.226 RESID 45 (I): N 120.793 120.793 119.002 1.791 RESID 45 (I): HA 3.560 3.560 2.851 0.709 RESID 45 (I): C 174.535 174.535 175.956 -1.421 RESID 45 (I): CA 62.775 62.775 63.477 -0.702 RESID 45 (I): CB 37.979 37.979 38.151 -0.172 RESID 45 (I): H 7.407 7.407 7.774 -0.367 RESID 46 (D): N 118.226 118.226 119.632 -1.406 RESID 46 (D): HA 4.400 4.400 4.421 -0.021 RESID 46 (D): C 173.226 173.226 175.996 -2.770 RESID 46 (D): CA 52.245 52.245 54.207 -1.962 RESID 46 (D): CB 38.032 38.032 41.379 -3.347 RESID 46 (D): H 7.343 7.343 7.565 -0.222 RESID 47 (A): N 130.084 130.084 128.621 1.463 RESID 47 (A): HA 4.390 4.390 3.992 0.398 RESID 47 (A): C 176.299 176.299 177.886 -1.587 RESID 47 (A): CA 54.566 54.566 54.309 0.257 RESID 47 (A): CB 19.220 19.220 19.328 -0.108 RESID 47 (A): H 7.742 7.742 8.508 -0.766 RESID 48 (D): N 113.283 113.283 113.567 -0.284 RESID 48 (D): HA 4.600 4.600 4.632 -0.032 RESID 48 (D): C 175.111 175.111 177.055 -1.944 RESID 48 (D): CA 52.510 52.510 53.259 -0.749 RESID 48 (D): CB 39.439 39.439 41.129 -1.690 RESID 48 (D): H 8.038 8.038 7.834 0.204 RESID 49 (G): C 172.256 172.256 174.714 -2.458 RESID 49 (G): CA 46.734 46.734 45.761 0.973 RESID 49 (G): H 7.775 7.775 7.947 -0.172 RESID 50 (N): N 119.017 119.017 118.803 0.214 RESID 50 (N): HA 4.630 4.630 4.631 -0.001 RESID 50 (N): C 173.670 173.670 176.711 -3.041 RESID 50 (N): CA 52.376 52.376 51.176 1.200 RESID 50 (N): CB 37.412 37.412 36.814 0.598 RESID 50 (N): H 8.155 8.155 7.908 0.247 RESID 51 (G): C 169.963 169.963 173.637 -3.674 RESID 51 (G): CA 45.237 45.237 47.244 -2.007 RESID 51 (G): H 10.668 10.668 8.727 1.941 RESID 52 (E): N 116.254 116.254 118.994 -2.740 RESID 52 (E): HA 4.960 4.960 5.130 -0.170 RESID 52 (E): C 171.378 171.378 175.305 -3.927 RESID 52 (E): CA 53.307 53.307 54.252 -0.945 RESID 52 (E): CB 33.081 33.081 32.391 0.690 RESID 52 (E): H 7.579 7.579 8.296 -0.717 RESID 53 (I): N 126.770 126.770 121.939 4.831 RESID 53 (I): HA 4.980 4.980 4.988 -0.008 RESID 53 (I): C 172.922 172.922 176.390 -3.468 RESID 53 (I): CA 59.646 59.646 61.066 -1.420 RESID 53 (I): CB 38.017 38.017 38.884 -0.867 RESID 53 (I): H 9.661 9.661 9.121 0.540 RESID 54 (D): N 128.225 128.225 126.963 1.262 RESID 54 (D): HA 4.910 4.910 5.252 -0.342 RESID 54 (D): C 173.562 173.562 178.028 -4.466 RESID 54 (D): CA 51.892 51.892 53.511 -1.619 RESID 54 (D): CB 41.900 41.900 41.570 0.330 RESID 54 (D): H 8.771 8.771 9.294 -0.523 RESID 55 (Q): N 116.090 116.090 121.131 -5.041 RESID 55 (Q): HA 3.340 3.340 2.731 0.609 RESID 55 (Q): C 175.643 175.643 177.484 -1.841 RESID 55 (Q): CA 59.645 59.645 59.561 0.084 RESID 55 (Q): CB 27.897 27.897 28.115 -0.218 RESID 55 (Q): H 8.563 8.563 8.606 -0.043 RESID 56 (N): N 119.830 119.830 119.441 0.389 RESID 56 (N): HA 4.770 4.770 4.338 0.432 RESID 56 (N): C 178.242 178.242 177.658 0.584 RESID 56 (N): CA 55.887 55.887 56.094 -0.207 RESID 56 (N): CB 38.263 38.263 37.517 0.746 RESID 56 (N): H 8.205 8.205 8.693 -0.488 RESID 57 (E): N 123.242 123.242 120.302 2.940 RESID 57 (E): HA 4.010 4.010 4.000 0.010 RESID 57 (E): C 177.498 177.498 179.109 -1.611 RESID 57 (E): CA 58.640 58.640 59.438 -0.798 RESID 57 (E): CB 29.624 29.624 29.419 0.204 RESID 57 (E): H 9.079 9.079 8.079 1.000 RESID 58 (F): N 119.057 119.057 120.654 -1.597 RESID 58 (F): HA 4.030 4.030 4.244 -0.213 RESID 58 (F): C 173.784 173.784 177.262 -3.478 RESID 58 (F): CA 61.744 61.744 61.591 0.153 RESID 58 (F): CB 39.581 39.581 38.974 0.607 RESID 58 (F): H 8.795 8.795 8.232 0.563 RESID 59 (A): N 120.919 120.919 121.739 -0.820 RESID 59 (A): HA 3.960 3.960 4.061 -0.101 RESID 59 (A): C 177.602 177.602 179.450 -1.848 RESID 59 (A): CA 54.928 54.928 55.043 -0.115 RESID 59 (A): CB 17.791 17.791 18.328 -0.536 RESID 59 (A): H 8.158 8.158 8.382 -0.224 RESID 60 (K): N 116.767 116.767 116.683 0.084 RESID 60 (K): HA 4.050 4.050 4.108 -0.058 RESID 60 (K): C 175.309 175.309 178.363 -3.054 RESID 60 (K): CA 58.274 58.274 57.839 0.435 RESID 60 (K): CB 32.221 32.221 32.463 -0.242 RESID 60 (K): H 7.554 7.554 7.869 -0.315 RESID 61 (F): N 118.086 118.086 120.698 -2.612 RESID 61 (F): HA 4.490 4.490 4.277 0.213 RESID 61 (F): C 173.559 173.559 175.425 -1.866 RESID 61 (F): CA 58.521 58.521 57.735 0.786 RESID 61 (F): CB 40.039 40.039 39.668 0.371 RESID 61 (F): H 7.231 7.231 7.701 -0.470 RESID 62 (Y): N 120.802 120.802 122.300 -1.498 RESID 62 (Y): HA 4.470 4.470 3.657 0.813 RESID 62 (Y): C 173.559 173.559 175.558 -1.999 RESID 62 (Y): CA 60.888 60.888 59.697 1.191 RESID 62 (Y): CB 38.274 38.274 37.965 0.308 RESID 62 (Y): H 8.301 8.301 7.785 0.516 RESID 63 (G): N 132.741 132.741 116.045 16.696 RESID 63 (G): C 172.799 172.799 174.931 -2.132 RESID 63 (G): CA 46.252 46.252 44.937 1.315 RESID 63 (G): H 8.293 8.293 7.876 0.417 RESID 64 (S): N 115.064 115.064 115.306 -0.242 RESID 64 (S): HA 4.780 4.780 4.547 0.233 RESID 64 (S): C 170.939 170.939 175.429 -4.490 RESID 64 (S): CA 60.525 60.525 58.060 2.465 RESID 64 (S): CB 63.430 63.430 63.567 -0.137 RESID 64 (S): H 7.833 7.833 7.726 0.107 RESID 65 (I): N 112.928 112.928 121.087 -8.159 RESID 65 (I): HA 4.260 4.260 4.137 0.123 RESID 65 (I): C 175.695 175.695 175.476 0.219 RESID 65 (I): CA 59.752 59.752 61.230 -1.478 RESID 65 (I): CB 39.722 39.722 37.903 1.819 RESID 65 (I): H 6.935 6.935 7.759 -0.824 N HA C CA CB H RESID 6 (F): -1.835 0.204 -1.359 2.014 0.419 -0.713 RESID 7 (K): -2.383 0.098 -2.870 0.083 -0.052 -0.028 RESID 8 (E): -0.951 -0.150 -3.327 -0.422 -0.362 -0.374 RESID 9 (I): 1.696 -0.274 1.147 1.066 0.884 -0.190 RESID 10 (D): -2.824 -0.638 -2.807 -1.466 -0.744 0.236 RESID 11 (V): 0.677 0.120 -1.785 -0.089 0.204 0.148 RESID 12 (N): -2.139 0.134 -2.806 -0.838 -0.640 -0.209 RESID 13 (G): 0.478 ----- -2.777 0.415 ----- -0.409 RESID 14 (D): -0.531 -0.109 -2.632 -0.204 -1.334 0.172 RESID 15 (G): 11.010 ----- -3.562 0.158 ----- 1.538 RESID 16 (A): 0.816 -0.822 -3.362 -0.866 -0.294 -0.035 RESID 17 (V): 6.516 0.077 -2.878 0.288 -1.968 0.608 RESID 18 (S): 2.869 -0.211 -4.042 -1.694 1.351 0.275 RESID 19 (Y): 3.010 1.015 -3.138 1.431 -0.023 1.167 RESID 20 (E): -1.422 1.052 -1.587 0.406 0.007 0.908 RESID 21 (E): 0.134 0.855 -1.278 -0.654 -1.460 0.460 RESID 22 (V): 2.093 -0.423 -3.697 1.408 -0.867 -0.338 RESID 23 (K): 0.707 -0.478 -3.205 0.758 -0.454 0.832 RESID 24 (A): -0.430 -0.017 -2.260 -0.318 -0.197 0.043 RESID 25 (F): -1.120 0.054 -3.508 1.568 0.893 -0.489 RESID 26 (V): -1.059 -0.355 -2.649 1.102 -0.409 0.856 RESID 27 (S): -2.739 0.436 -2.990 -0.584 -0.046 0.341 RESID 28 (K): -0.488 -0.118 -2.370 -0.306 -0.611 -0.344 RESID 29 (K): -0.403 -0.141 -3.113 -1.540 -0.298 -0.437 RESID 30 (R): 0.513 0.010 -4.024 -1.123 -0.643 0.668 RESID 31 (A): -1.743 -0.198 -1.237 -0.472 -0.715 -0.423 RESID 32 (I): -0.472 0.087 -1.166 0.714 -3.308 0.333 RESID 33 (K): 1.139 -0.377 -1.469 0.311 5.304 1.068 RESID 34 (N): -5.220 -0.106 -3.347 -1.895 -2.071 0.116 RESID 35 (E): -0.137 0.203 -2.804 0.071 -1.002 0.020 RESID 36 (Q): -2.123 0.594 -2.379 0.243 -0.938 0.006 RESID 37 (L): -1.342 0.003 -3.715 -0.643 -0.062 -0.780 RESID 38 (L): 0.474 0.123 -3.750 -0.492 -0.024 -0.544 RESID 39 (Q): -0.652 -0.153 -3.608 0.560 -0.637 0.970 RESID 40 (L): -0.637 -0.067 -2.772 -0.521 -0.106 -0.662 RESID 41 (I): 1.494 0.428 -3.724 1.479 0.809 -0.491 RESID 42 (F): -1.293 0.702 -3.553 0.862 1.018 0.399 RESID 43 (K): -2.183 0.347 -2.433 0.163 0.189 0.639 RESID 44 (S): -1.534 -0.115 -3.475 0.124 -0.080 -0.226 RESID 45 (I): 1.791 0.709 -1.421 -0.702 -0.172 -0.367 RESID 46 (D): -1.406 -0.021 -2.770 -1.962 -3.347 -0.222 RESID 47 (A): 1.463 0.398 -1.587 0.257 -0.108 -0.766 RESID 48 (D): -0.284 -0.032 -1.944 -0.749 -1.690 0.204 RESID 49 (G): ----- ----- -2.458 0.973 ----- -0.172 RESID 50 (N): 0.214 -0.001 -3.041 1.200 0.598 0.247 RESID 51 (G): ----- ----- -3.674 -2.007 ----- 1.941 RESID 52 (E): -2.740 -0.170 -3.927 -0.945 0.690 -0.717 RESID 53 (I): 4.831 -0.008 -3.468 -1.420 -0.867 0.540 RESID 54 (D): 1.262 -0.342 -4.466 -1.619 0.330 -0.523 RESID 55 (Q): -5.041 0.609 -1.841 0.084 -0.218 -0.043 RESID 56 (N): 0.389 0.432 0.584 -0.207 0.746 -0.488 RESID 57 (E): 2.940 0.010 -1.611 -0.798 0.204 1.000 RESID 58 (F): -1.597 -0.213 -3.478 0.153 0.607 0.563 RESID 59 (A): -0.820 -0.101 -1.848 -0.115 -0.536 -0.224 RESID 60 (K): 0.084 -0.058 -3.054 0.435 -0.242 -0.315 RESID 61 (F): -2.612 0.213 -1.866 0.786 0.371 -0.470 RESID 62 (Y): -1.498 0.813 -1.999 1.191 0.308 0.516 RESID 63 (G): 16.696 ----- -2.132 1.315 ----- 0.417 RESID 64 (S): -0.242 0.233 -4.490 2.465 -0.137 0.107 RESID 65 (I): -8.159 0.123 0.219 -1.478 1.819 -0.824 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 59 Average Difference: -0.105 +/- 3.513 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 62 Average Difference: -0.156 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 2.846 ppm Count: 60 Average Difference: 2.610 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 61 Average Difference: 0.007 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 56 Average Difference: 0.158 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 61 Average Difference: -0.091 +/- 0.602 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.675 2.994 RESID 5 (L): HA 4.210 4.210 4.014 0.196 RESID 5 (L): CA 58.825 58.825 57.194 1.631 RESID 5 (L): CB 42.265 42.265 41.546 0.719 RESID 5 (L): H 7.998 7.998 7.615 0.383 RESID 6 (F): N 117.996 117.996 119.969 -1.973 RESID 6 (F): HA 3.860 3.860 3.901 -0.041 RESID 6 (F): C 175.520 175.520 176.941 -1.421 RESID 6 (F): CA 63.214 63.214 61.272 1.942 RESID 6 (F): CB 39.018 39.018 38.754 0.265 RESID 6 (F): H 7.276 7.276 8.179 -0.903 RESID 7 (K): N 114.616 114.616 118.564 -3.948 RESID 7 (K): HA 3.961 3.961 3.893 0.067 RESID 7 (K): C 175.105 175.105 177.997 -2.892 RESID 7 (K): CA 58.770 58.770 58.764 0.006 RESID 7 (K): CB 32.237 32.237 32.354 -0.117 RESID 7 (K): H 7.523 7.523 7.638 -0.115 RESID 8 (E): N 117.996 117.996 119.228 -1.232 RESID 8 (E): HA 3.860 3.860 4.055 -0.195 RESID 8 (E): C 174.994 174.994 178.408 -3.414 RESID 8 (E): CA 58.259 58.259 58.802 -0.543 RESID 8 (E): CB 29.303 29.303 29.744 -0.441 RESID 8 (E): H 7.276 7.276 7.758 -0.482 RESID 9 (I): N 117.880 117.880 116.087 1.793 RESID 9 (I): HA 3.442 3.442 3.694 -0.252 RESID 9 (I): C 177.620 177.620 176.546 1.074 RESID 9 (I): CA 63.411 63.411 62.164 1.247 RESID 9 (I): CB 37.711 37.711 36.890 0.821 RESID 9 (I): H 7.166 7.166 7.436 -0.270 RESID 10 (D): N 119.154 119.154 121.608 -2.454 RESID 10 (D): HA 3.852 3.852 4.451 -0.599 RESID 10 (D): C 174.446 174.446 177.016 -2.570 RESID 10 (D): CA 52.387 52.387 53.568 -1.181 RESID 10 (D): CB 38.297 38.297 39.154 -0.857 RESID 10 (D): H 7.629 7.629 7.469 0.160 RESID 11 (V): N 124.080 124.080 123.678 0.402 RESID 11 (V): HA 3.810 3.810 3.783 0.027 RESID 11 (V): C 174.883 174.883 176.730 -1.847 RESID 11 (V): CA 64.888 64.888 64.567 0.321 RESID 11 (V): CB 31.920 31.920 31.311 0.609 RESID 11 (V): H 7.956 7.956 7.855 0.101 RESID 12 (N): N 114.490 114.490 116.654 -2.164 RESID 12 (N): HA 4.760 4.760 4.634 0.126 RESID 12 (N): C 173.671 173.671 176.506 -2.835 RESID 12 (N): CA 51.618 51.618 52.550 -0.932 RESID 12 (N): CB 36.572 36.572 37.402 -0.830 RESID 12 (N): H 7.630 7.630 7.895 -0.265 RESID 13 (G): N 109.255 109.255 109.413 -0.158 RESID 13 (G): C 172.031 172.031 174.831 -2.800 RESID 13 (G): CA 46.998 46.998 46.376 0.622 RESID 13 (G): H 7.643 7.643 7.907 -0.264 RESID 14 (D): N 118.441 118.441 118.564 -0.123 RESID 14 (D): HA 4.530 4.530 4.630 -0.100 RESID 14 (D): C 174.877 174.877 177.316 -2.439 RESID 14 (D): CA 52.873 52.873 53.229 -0.356 RESID 14 (D): CB 40.029 40.029 41.931 -1.902 RESID 14 (D): H 7.956 7.956 7.827 0.129 RESID 15 (G): N 118.441 118.441 107.444 10.997 RESID 15 (G): C 169.627 169.627 173.219 -3.592 RESID 15 (G): CA 45.873 45.873 45.709 0.164 RESID 15 (G): H 10.286 10.286 8.760 1.526 RESID 16 (A): N 122.512 122.512 121.603 0.909 RESID 16 (A): HA 4.930 4.930 5.747 -0.817 RESID 16 (A): C 172.696 172.696 176.039 -3.343 RESID 16 (A): CA 49.879 49.879 50.683 -0.804 RESID 16 (A): CB 22.138 22.138 22.535 -0.397 RESID 16 (A): H 7.883 7.883 8.002 -0.119 RESID 17 (V): N 124.615 124.615 117.743 6.872 RESID 17 (V): HA 4.940 4.940 4.568 0.372 RESID 17 (V): C 172.461 172.461 175.115 -2.654 RESID 17 (V): CA 60.441 60.441 60.773 -0.332 RESID 17 (V): CB 32.536 32.536 33.956 -1.420 RESID 17 (V): H 9.373 9.373 8.802 0.571 RESID 18 (S): N 125.090 125.090 122.620 2.470 RESID 18 (S): HA 4.970 4.970 5.165 -0.195 RESID 18 (S): C 172.145 172.145 176.201 -4.056 RESID 18 (S): CA 55.641 55.641 57.522 -1.881 RESID 18 (S): CB 66.313 66.313 64.906 1.407 RESID 18 (S): H 8.885 8.885 8.600 0.285 RESID 19 (Y): N 123.319 123.319 120.054 3.265 RESID 19 (Y): HA 4.960 4.960 4.037 0.923 RESID 19 (Y): C 174.218 174.218 177.373 -3.155 RESID 19 (Y): CA 62.398 62.398 61.134 1.264 RESID 19 (Y): CB 36.859 36.859 36.829 0.030 RESID 19 (Y): H 9.180 9.180 8.124 1.056 RESID 20 (E): N 117.323 117.323 119.308 -1.985 RESID 20 (E): HA 4.780 4.780 3.775 1.005 RESID 20 (E): C 177.285 177.285 178.953 -1.668 RESID 20 (E): CA 59.770 59.770 59.668 0.102 RESID 20 (E): CB 28.465 28.465 28.457 0.008 RESID 20 (E): H 8.520 8.520 7.537 0.983 RESID 21 (E): N 120.067 120.067 118.673 1.394 RESID 21 (E): HA 4.780 4.780 3.917 0.863 RESID 21 (E): C 177.617 177.617 179.071 -1.454 RESID 21 (E): CA 58.901 58.901 59.619 -0.718 RESID 21 (E): CB 27.898 27.898 29.147 -1.249 RESID 21 (E): H 7.738 7.738 7.428 0.310 RESID 22 (V): N 122.931 122.931 120.169 2.762 RESID 22 (V): HA 3.500 3.500 3.845 -0.345 RESID 22 (V): C 173.899 173.899 178.132 -4.233 RESID 22 (V): CA 67.530 67.530 66.890 0.640 RESID 22 (V): CB 30.781 30.781 31.226 -0.445 RESID 22 (V): H 8.110 8.110 8.284 -0.174 RESID 23 (K): N 120.609 120.609 118.481 2.128 RESID 23 (K): HA 3.500 3.500 3.977 -0.477 RESID 23 (K): C 175.965 175.965 179.342 -3.377 RESID 23 (K): CA 60.155 60.155 59.746 0.409 RESID 23 (K): CB 31.640 31.640 32.011 -0.371 RESID 23 (K): H 8.613 8.613 7.930 0.683 RESID 24 (A): N 121.619 121.619 122.501 -0.882 RESID 24 (A): HA 4.020 4.020 4.146 -0.126 RESID 24 (A): C 176.843 176.843 179.656 -2.813 RESID 24 (A): CA 54.755 54.755 54.969 -0.214 RESID 24 (A): CB 18.084 18.084 18.100 -0.016 RESID 24 (A): H 8.038 8.038 7.894 0.144 RESID 25 (F): N 118.380 118.380 119.374 -0.994 RESID 25 (F): HA 4.220 4.220 4.169 0.051 RESID 25 (F): C 174.657 174.657 178.325 -3.668 RESID 25 (F): CA 61.143 61.143 60.065 1.078 RESID 25 (F): CB 39.566 39.566 38.832 0.734 RESID 25 (F): H 7.668 7.668 8.061 -0.393 RESID 26 (V): N 117.975 117.975 118.818 -0.843 RESID 26 (V): HA 3.180 3.180 3.755 -0.575 RESID 26 (V): C 175.212 175.212 177.930 -2.718 RESID 26 (V): CA 66.539 66.539 65.660 0.879 RESID 26 (V): CB 31.406 31.406 31.894 -0.488 RESID 26 (V): H 8.667 8.667 7.896 0.771 RESID 27 (S): N 112.988 112.988 114.727 -1.739 RESID 27 (S): HA 4.900 4.900 4.510 0.390 RESID 27 (S): C 172.256 172.256 174.754 -2.498 RESID 27 (S): CA 60.403 60.403 60.849 -0.446 RESID 27 (S): CB 63.131 63.131 63.188 -0.057 RESID 27 (S): H 8.138 8.138 7.730 0.408 RESID 28 (K): N 119.278 119.278 118.450 0.828 RESID 28 (K): HA 4.060 4.060 4.200 -0.140 RESID 28 (K): C 174.753 174.753 177.282 -2.529 RESID 28 (K): CA 57.899 57.899 57.346 0.553 RESID 28 (K): CB 32.223 32.223 32.410 -0.187 RESID 28 (K): H 7.077 7.077 7.415 -0.338 RESID 29 (K): N 116.136 116.136 117.457 -1.321 RESID 29 (K): HA 4.260 4.260 4.418 -0.158 RESID 29 (K): C 173.137 173.137 176.862 -3.725 RESID 29 (K): CA 55.008 55.008 56.904 -1.897 RESID 29 (K): CB 33.689 33.689 33.869 -0.180 RESID 29 (K): H 7.452 7.452 7.899 -0.447 RESID 30 (R): N 116.823 116.823 117.048 -0.225 RESID 30 (R): HA 4.470 4.470 4.527 -0.057 RESID 30 (R): C 169.632 169.632 173.858 -4.226 RESID 30 (R): CA 54.380 54.380 54.343 0.037 RESID 30 (R): CB 31.072 31.072 30.567 0.506 RESID 30 (R): H 8.079 8.079 7.703 0.376 RESID 31 (A): N 121.111 121.111 122.820 -1.709 RESID 31 (A): HA 4.460 4.460 4.709 -0.249 RESID 31 (A): C 175.120 175.120 176.289 -1.169 RESID 31 (A): CA 50.997 50.997 51.499 -0.502 RESID 31 (A): CB 18.095 18.095 19.437 -1.342 RESID 31 (A): H 7.929 7.929 8.330 -0.401 RESID 32 (I): N 123.829 123.829 125.217 -1.388 RESID 32 (I): HA 4.390 4.390 4.387 0.003 RESID 32 (I): C 173.398 173.398 174.750 -1.352 RESID 32 (I): CA 61.031 61.031 60.017 1.014 RESID 32 (I): CB 37.165 37.165 39.226 -2.061 RESID 32 (I): H 8.552 8.552 8.491 0.061 RESID 33 (K): N 130.536 130.536 128.540 1.996 RESID 33 (K): HA 4.020 4.020 4.366 -0.346 RESID 33 (K): C 174.009 174.009 175.507 -1.498 RESID 33 (K): CA 56.641 56.641 56.429 0.212 RESID 33 (K): CB 37.410 37.410 32.392 5.018 RESID 33 (K): H 9.444 9.444 8.575 0.869 RESID 34 (N): N 120.119 120.119 124.832 -4.713 RESID 34 (N): HA 4.780 4.780 4.972 -0.192 RESID 34 (N): C 171.824 171.824 175.166 -3.342 RESID 34 (N): CA 51.003 51.003 52.274 -1.271 RESID 34 (N): CB 38.288 38.288 40.070 -1.782 RESID 34 (N): H 8.724 8.724 8.617 0.107 RESID 35 (E): N 124.613 124.613 124.320 0.293 RESID 35 (E): HA 4.290 4.290 4.057 0.233 RESID 35 (E): C 174.770 174.770 177.599 -2.829 RESID 35 (E): CA 59.307 59.307 59.916 -0.609 RESID 35 (E): CB 28.756 28.756 29.723 -0.967 RESID 35 (E): H 8.860 8.860 8.877 -0.017 RESID 36 (Q): N 118.117 118.117 120.101 -1.984 RESID 36 (Q): HA 4.780 4.780 4.170 0.610 RESID 36 (Q): C 176.083 176.083 178.579 -2.496 RESID 36 (Q): CA 59.141 59.141 58.699 0.442 RESID 36 (Q): CB 27.596 27.596 28.552 -0.956 RESID 36 (Q): H 8.346 8.346 8.346 0.000 RESID 37 (L): N 119.945 119.945 121.134 -1.189 RESID 37 (L): HA 4.100 4.100 4.134 -0.034 RESID 37 (L): C 175.096 175.096 178.652 -3.556 RESID 37 (L): CA 57.387 57.387 57.841 -0.454 RESID 37 (L): CB 41.203 41.203 41.428 -0.225 RESID 37 (L): H 7.469 7.469 8.195 -0.726 RESID 38 (L): N 119.102 119.102 119.393 -0.291 RESID 38 (L): HA 4.130 4.130 4.001 0.129 RESID 38 (L): C 175.531 175.531 178.954 -3.423 RESID 38 (L): CA 57.873 57.873 58.496 -0.623 RESID 38 (L): CB 40.865 40.865 41.054 -0.189 RESID 38 (L): H 7.110 7.110 7.774 -0.664 RESID 39 (Q): N 118.022 118.022 118.758 -0.736 RESID 39 (Q): HA 3.930 3.930 4.108 -0.178 RESID 39 (Q): C 175.315 175.315 178.966 -3.651 RESID 39 (Q): CA 59.511 59.511 58.799 0.712 RESID 39 (Q): CB 27.894 27.894 28.468 -0.574 RESID 39 (Q): H 8.579 8.579 7.692 0.887 RESID 40 (L): N 120.372 120.372 121.263 -0.891 RESID 40 (L): HA 3.940 3.940 4.034 -0.094 RESID 40 (L): C 176.514 176.514 179.131 -2.617 RESID 40 (L): CA 57.627 57.627 57.989 -0.362 RESID 40 (L): CB 42.048 42.048 42.213 -0.165 RESID 40 (L): H 7.890 7.890 8.283 -0.393 RESID 41 (I): N 120.723 120.723 119.646 1.077 RESID 41 (I): HA 4.140 4.140 3.674 0.466 RESID 41 (I): C 174.220 174.220 177.654 -3.434 RESID 41 (I): CA 66.019 66.019 64.902 1.117 RESID 41 (I): CB 38.279 38.279 37.987 0.292 RESID 41 (I): H 8.106 8.106 8.574 -0.468 RESID 42 (F): N 119.850 119.850 121.805 -1.955 RESID 42 (F): HA 4.780 4.780 4.102 0.678 RESID 42 (F): C 173.670 173.670 177.005 -3.335 RESID 42 (F): CA 62.896 62.896 61.758 1.138 RESID 42 (F): CB 40.018 40.018 38.765 1.253 RESID 42 (F): H 8.695 8.695 8.338 0.357 RESID 43 (K): N 115.976 115.976 117.322 -1.346 RESID 43 (K): HA 4.020 4.020 3.648 0.372 RESID 43 (K): C 175.313 175.313 177.777 -2.464 RESID 43 (K): CA 58.890 58.890 58.703 0.187 RESID 43 (K): CB 32.519 32.519 32.435 0.084 RESID 43 (K): H 8.405 8.405 7.778 0.627 RESID 44 (S): N 112.481 112.481 113.897 -1.416 RESID 44 (S): HA 4.100 4.100 4.170 -0.070 RESID 44 (S): C 172.469 172.469 175.723 -3.254 RESID 44 (S): CA 61.017 61.017 61.248 -0.231 RESID 44 (S): CB 63.450 63.450 63.632 -0.182 RESID 44 (S): H 7.492 7.492 7.681 -0.189 RESID 45 (I): N 120.793 120.793 118.128 2.665 RESID 45 (I): HA 3.560 3.560 2.170 1.390 RESID 45 (I): C 174.535 174.535 175.570 -1.035 RESID 45 (I): CA 62.775 62.775 63.095 -0.320 RESID 45 (I): CB 37.979 37.979 38.194 -0.215 RESID 45 (I): H 7.407 7.407 7.733 -0.326 RESID 46 (D): N 118.226 118.226 119.358 -1.132 RESID 46 (D): HA 4.400 4.400 4.476 -0.076 RESID 46 (D): C 173.226 173.226 175.753 -2.527 RESID 46 (D): CA 52.245 52.245 53.448 -1.203 RESID 46 (D): CB 38.032 38.032 41.583 -3.550 RESID 46 (D): H 7.343 7.343 7.425 -0.082 RESID 47 (A): N 130.084 130.084 128.500 1.584 RESID 47 (A): HA 4.390 4.390 3.967 0.423 RESID 47 (A): C 176.299 176.299 177.886 -1.587 RESID 47 (A): CA 54.566 54.566 54.348 0.218 RESID 47 (A): CB 19.220 19.220 19.305 -0.085 RESID 47 (A): H 7.742 7.742 8.510 -0.768 RESID 48 (D): N 113.283 113.283 113.543 -0.260 RESID 48 (D): HA 4.600 4.600 4.624 -0.024 RESID 48 (D): C 175.111 175.111 177.009 -1.898 RESID 48 (D): CA 52.510 52.510 53.247 -0.737 RESID 48 (D): CB 39.439 39.439 41.133 -1.694 RESID 48 (D): H 8.038 8.038 7.824 0.214 RESID 49 (G): C 172.256 172.256 174.697 -2.441 RESID 49 (G): CA 46.734 46.734 45.706 1.028 RESID 49 (G): H 7.775 7.775 7.897 -0.122 RESID 50 (N): N 119.017 119.017 118.800 0.217 RESID 50 (N): HA 4.630 4.630 4.636 -0.006 RESID 50 (N): C 173.670 173.670 176.713 -3.043 RESID 50 (N): CA 52.376 52.376 51.166 1.210 RESID 50 (N): CB 37.412 37.412 36.810 0.602 RESID 50 (N): H 8.155 8.155 7.921 0.234 RESID 51 (G): C 169.963 169.963 173.642 -3.679 RESID 51 (G): CA 45.237 45.237 47.263 -2.026 RESID 51 (G): H 10.668 10.668 8.763 1.905 RESID 52 (E): N 116.254 116.254 119.025 -2.771 RESID 52 (E): HA 4.960 4.960 5.111 -0.151 RESID 52 (E): C 171.378 171.378 175.311 -3.933 RESID 52 (E): CA 53.307 53.307 54.234 -0.928 RESID 52 (E): CB 33.081 33.081 32.360 0.721 RESID 52 (E): H 7.579 7.579 8.314 -0.735 RESID 53 (I): N 126.770 126.770 121.940 4.830 RESID 53 (I): HA 4.980 4.980 4.983 -0.003 RESID 53 (I): C 172.922 172.922 176.469 -3.547 RESID 53 (I): CA 59.646 59.646 61.129 -1.483 RESID 53 (I): CB 38.017 38.017 38.871 -0.854 RESID 53 (I): H 9.661 9.661 9.122 0.539 RESID 54 (D): N 128.225 128.225 127.270 0.955 RESID 54 (D): HA 4.910 4.910 5.228 -0.318 RESID 54 (D): C 173.562 173.562 178.117 -4.555 RESID 54 (D): CA 51.892 51.892 53.514 -1.622 RESID 54 (D): CB 41.900 41.900 41.636 0.264 RESID 54 (D): H 8.771 8.771 9.353 -0.582 RESID 55 (Q): N 116.090 116.090 120.628 -4.538 RESID 55 (Q): HA 3.340 3.340 2.548 0.792 RESID 55 (Q): C 175.643 175.643 177.456 -1.813 RESID 55 (Q): CA 59.645 59.645 59.424 0.221 RESID 55 (Q): CB 27.897 27.897 28.171 -0.274 RESID 55 (Q): H 8.563 8.563 8.480 0.083 RESID 56 (N): N 119.830 119.830 119.573 0.257 RESID 56 (N): HA 4.770 4.770 4.245 0.525 RESID 56 (N): C 178.242 178.242 177.456 0.786 RESID 56 (N): CA 55.887 55.887 56.487 -0.600 RESID 56 (N): CB 38.263 38.263 37.839 0.424 RESID 56 (N): H 8.205 8.205 8.628 -0.423 RESID 57 (E): N 123.242 123.242 120.195 3.047 RESID 57 (E): HA 4.010 4.010 4.005 0.005 RESID 57 (E): C 177.498 177.498 179.174 -1.676 RESID 57 (E): CA 58.640 58.640 59.354 -0.714 RESID 57 (E): CB 29.624 29.624 29.388 0.236 RESID 57 (E): H 9.079 9.079 8.135 0.944 RESID 58 (F): N 119.057 119.057 120.698 -1.641 RESID 58 (F): HA 4.030 4.030 4.381 -0.351 RESID 58 (F): C 173.784 173.784 177.336 -3.552 RESID 58 (F): CA 61.744 61.744 61.492 0.252 RESID 58 (F): CB 39.581 39.581 39.108 0.473 RESID 58 (F): H 8.795 8.795 8.181 0.614 RESID 59 (A): N 120.919 120.919 121.764 -0.845 RESID 59 (A): HA 3.960 3.960 4.060 -0.100 RESID 59 (A): C 177.602 177.602 179.280 -1.678 RESID 59 (A): CA 54.928 54.928 54.943 -0.015 RESID 59 (A): CB 17.791 17.791 18.275 -0.484 RESID 59 (A): H 8.158 8.158 8.164 -0.006 RESID 60 (K): N 116.767 116.767 116.949 -0.182 RESID 60 (K): HA 4.050 4.050 4.072 -0.022 RESID 60 (K): C 175.309 175.309 178.277 -2.968 RESID 60 (K): CA 58.274 58.274 58.337 -0.063 RESID 60 (K): CB 32.221 32.221 32.641 -0.419 RESID 60 (K): H 7.554 7.554 7.891 -0.337 RESID 61 (F): N 118.086 118.086 120.485 -2.399 RESID 61 (F): HA 4.490 4.490 4.319 0.171 RESID 61 (F): C 173.559 173.559 175.264 -1.705 RESID 61 (F): CA 58.521 58.521 57.543 0.978 RESID 61 (F): CB 40.039 40.039 39.960 0.079 RESID 61 (F): H 7.231 7.231 7.717 -0.486 RESID 62 (Y): N 120.802 120.802 122.468 -1.666 RESID 62 (Y): HA 4.470 4.470 3.636 0.834 RESID 62 (Y): C 173.559 173.559 175.494 -1.935 RESID 62 (Y): CA 60.888 60.888 59.597 1.291 RESID 62 (Y): CB 38.274 38.274 37.857 0.417 RESID 62 (Y): H 8.301 8.301 7.849 0.452 RESID 63 (G): N 132.741 132.741 115.970 16.771 RESID 63 (G): C 172.799 172.799 174.733 -1.934 RESID 63 (G): CA 46.252 46.252 44.868 1.384 RESID 63 (G): H 8.293 8.293 7.864 0.429 RESID 64 (S): N 115.064 115.064 115.344 -0.280 RESID 64 (S): HA 4.780 4.780 4.574 0.206 RESID 64 (S): C 170.939 170.939 175.228 -4.289 RESID 64 (S): CA 60.525 60.525 57.842 2.683 RESID 64 (S): CB 63.430 63.430 63.328 0.102 RESID 64 (S): H 7.833 7.833 7.702 0.131 RESID 65 (I): N 112.928 112.928 120.675 -7.747 RESID 65 (I): HA 4.260 4.260 4.180 0.080 RESID 65 (I): C 175.695 175.695 176.156 -0.461 RESID 65 (I): CA 59.752 59.752 61.038 -1.286 RESID 65 (I): CB 39.722 39.722 37.441 2.281 RESID 65 (I): H 6.935 6.935 7.744 -0.809 N HA C CA CB H RESID 6 (F): -1.973 -0.041 -1.421 1.942 0.265 -0.903 RESID 7 (K): -3.948 0.067 -2.892 0.006 -0.117 -0.115 RESID 8 (E): -1.232 -0.195 -3.414 -0.543 -0.441 -0.482 RESID 9 (I): 1.793 -0.252 1.074 1.247 0.821 -0.270 RESID 10 (D): -2.454 -0.599 -2.570 -1.181 -0.857 0.160 RESID 11 (V): 0.402 0.027 -1.847 0.321 0.609 0.101 RESID 12 (N): -2.164 0.126 -2.835 -0.932 -0.830 -0.265 RESID 13 (G): -0.158 ----- -2.800 0.622 ----- -0.264 RESID 14 (D): -0.123 -0.100 -2.439 -0.356 -1.902 0.129 RESID 15 (G): 10.997 ----- -3.592 0.164 ----- 1.526 RESID 16 (A): 0.909 -0.817 -3.343 -0.804 -0.397 -0.119 RESID 17 (V): 6.872 0.372 -2.654 -0.332 -1.420 0.571 RESID 18 (S): 2.470 -0.195 -4.056 -1.881 1.407 0.285 RESID 19 (Y): 3.265 0.923 -3.155 1.264 0.030 1.056 RESID 20 (E): -1.985 1.005 -1.668 0.102 0.008 0.983 RESID 21 (E): 1.394 0.863 -1.454 -0.718 -1.249 0.310 RESID 22 (V): 2.762 -0.345 -4.233 0.640 -0.445 -0.174 RESID 23 (K): 2.128 -0.477 -3.377 0.409 -0.371 0.683 RESID 24 (A): -0.882 -0.126 -2.813 -0.214 -0.016 0.144 RESID 25 (F): -0.994 0.051 -3.668 1.078 0.734 -0.393 RESID 26 (V): -0.843 -0.575 -2.718 0.879 -0.488 0.771 RESID 27 (S): -1.739 0.390 -2.498 -0.446 -0.057 0.408 RESID 28 (K): 0.828 -0.140 -2.529 0.553 -0.187 -0.338 RESID 29 (K): -1.321 -0.158 -3.725 -1.897 -0.180 -0.447 RESID 30 (R): -0.225 -0.057 -4.226 0.037 0.506 0.376 RESID 31 (A): -1.709 -0.249 -1.169 -0.502 -1.342 -0.401 RESID 32 (I): -1.388 0.003 -1.352 1.014 -2.061 0.061 RESID 33 (K): 1.996 -0.346 -1.498 0.212 5.018 0.869 RESID 34 (N): -4.713 -0.192 -3.342 -1.271 -1.782 0.107 RESID 35 (E): 0.293 0.233 -2.829 -0.609 -0.967 -0.017 RESID 36 (Q): -1.984 0.610 -2.496 0.442 -0.956 0.000 RESID 37 (L): -1.189 -0.034 -3.556 -0.454 -0.225 -0.726 RESID 38 (L): -0.291 0.129 -3.423 -0.623 -0.189 -0.664 RESID 39 (Q): -0.736 -0.178 -3.651 0.712 -0.574 0.887 RESID 40 (L): -0.891 -0.094 -2.617 -0.362 -0.165 -0.393 RESID 41 (I): 1.077 0.466 -3.434 1.117 0.292 -0.468 RESID 42 (F): -1.955 0.678 -3.335 1.138 1.253 0.357 RESID 43 (K): -1.346 0.372 -2.464 0.187 0.084 0.627 RESID 44 (S): -1.416 -0.070 -3.254 -0.231 -0.182 -0.189 RESID 45 (I): 2.665 1.390 -1.035 -0.320 -0.215 -0.326 RESID 46 (D): -1.132 -0.076 -2.527 -1.203 -3.550 -0.082 RESID 47 (A): 1.584 0.423 -1.587 0.218 -0.085 -0.768 RESID 48 (D): -0.260 -0.024 -1.898 -0.737 -1.694 0.214 RESID 49 (G): ----- ----- -2.441 1.028 ----- -0.122 RESID 50 (N): 0.217 -0.006 -3.043 1.210 0.602 0.234 RESID 51 (G): ----- ----- -3.679 -2.026 ----- 1.905 RESID 52 (E): -2.771 -0.151 -3.933 -0.928 0.721 -0.735 RESID 53 (I): 4.830 -0.003 -3.547 -1.483 -0.854 0.539 RESID 54 (D): 0.955 -0.318 -4.555 -1.622 0.264 -0.582 RESID 55 (Q): -4.538 0.792 -1.813 0.221 -0.274 0.083 RESID 56 (N): 0.257 0.525 0.786 -0.600 0.424 -0.423 RESID 57 (E): 3.047 0.005 -1.676 -0.714 0.236 0.944 RESID 58 (F): -1.641 -0.351 -3.552 0.252 0.473 0.614 RESID 59 (A): -0.845 -0.100 -1.678 -0.015 -0.484 -0.006 RESID 60 (K): -0.182 -0.022 -2.968 -0.063 -0.419 -0.337 RESID 61 (F): -2.399 0.171 -1.705 0.978 0.079 -0.486 RESID 62 (Y): -1.666 0.834 -1.935 1.291 0.417 0.452 RESID 63 (G): 16.771 ----- -1.934 1.384 ----- 0.429 RESID 64 (S): -0.280 0.206 -4.289 2.683 0.102 0.131 RESID 65 (I): -7.747 0.080 -0.461 -1.286 2.281 -0.809 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 59 Average Difference: -0.159 +/- 3.541 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 62 Average Difference: -0.159 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 2.846 ppm Count: 60 Average Difference: 2.612 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 61 Average Difference: -0.010 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 56 Average Difference: 0.136 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 61 Average Difference: -0.083 +/- 0.577 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.727 2.942 RESID 5 (L): HA 4.210 4.210 4.003 0.207 RESID 5 (L): CA 58.825 58.825 57.205 1.620 RESID 5 (L): CB 42.265 42.265 41.240 1.025 RESID 5 (L): H 7.998 7.998 7.981 0.017 RESID 6 (F): N 117.996 117.996 120.045 -2.049 RESID 6 (F): HA 3.860 3.860 3.775 0.085 RESID 6 (F): C 175.520 175.520 176.731 -1.211 RESID 6 (F): CA 63.214 63.214 61.145 2.069 RESID 6 (F): CB 39.018 39.018 38.554 0.464 RESID 6 (F): H 7.276 7.276 7.991 -0.715 RESID 7 (K): N 114.616 114.616 117.184 -2.568 RESID 7 (K): HA 3.961 3.961 3.805 0.156 RESID 7 (K): C 175.105 175.105 177.899 -2.794 RESID 7 (K): CA 58.770 58.770 58.873 -0.103 RESID 7 (K): CB 32.237 32.237 32.205 0.032 RESID 7 (K): H 7.523 7.523 7.520 0.003 RESID 8 (E): N 117.996 117.996 118.919 -0.923 RESID 8 (E): HA 3.860 3.860 4.010 -0.150 RESID 8 (E): C 174.994 174.994 178.238 -3.244 RESID 8 (E): CA 58.259 58.259 58.643 -0.384 RESID 8 (E): CB 29.303 29.303 29.980 -0.677 RESID 8 (E): H 7.276 7.276 7.649 -0.373 RESID 9 (I): N 117.880 117.880 116.173 1.707 RESID 9 (I): HA 3.442 3.442 3.725 -0.283 RESID 9 (I): C 177.620 177.620 176.612 1.008 RESID 9 (I): CA 63.411 63.411 62.061 1.350 RESID 9 (I): CB 37.711 37.711 36.890 0.821 RESID 9 (I): H 7.166 7.166 7.448 -0.282 RESID 10 (D): N 119.154 119.154 121.751 -2.597 RESID 10 (D): HA 3.852 3.852 4.494 -0.642 RESID 10 (D): C 174.446 174.446 177.250 -2.804 RESID 10 (D): CA 52.387 52.387 53.527 -1.140 RESID 10 (D): CB 38.297 38.297 38.583 -0.286 RESID 10 (D): H 7.629 7.629 7.416 0.213 RESID 11 (V): N 124.080 124.080 122.948 1.132 RESID 11 (V): HA 3.810 3.810 3.672 0.138 RESID 11 (V): C 174.883 174.883 176.481 -1.598 RESID 11 (V): CA 64.888 64.888 65.145 -0.257 RESID 11 (V): CB 31.920 31.920 31.700 0.220 RESID 11 (V): H 7.956 7.956 7.823 0.133 RESID 12 (N): N 114.490 114.490 116.431 -1.941 RESID 12 (N): HA 4.760 4.760 4.625 0.135 RESID 12 (N): C 173.671 173.671 176.480 -2.809 RESID 12 (N): CA 51.618 51.618 52.444 -0.826 RESID 12 (N): CB 36.572 36.572 37.057 -0.485 RESID 12 (N): H 7.630 7.630 7.750 -0.120 RESID 13 (G): N 109.255 109.255 108.827 0.428 RESID 13 (G): C 172.031 172.031 174.796 -2.765 RESID 13 (G): CA 46.998 46.998 46.573 0.425 RESID 13 (G): H 7.643 7.643 8.078 -0.435 RESID 14 (D): N 118.441 118.441 119.035 -0.594 RESID 14 (D): HA 4.530 4.530 4.639 -0.109 RESID 14 (D): C 174.877 174.877 177.515 -2.638 RESID 14 (D): CA 52.873 52.873 53.101 -0.228 RESID 14 (D): CB 40.029 40.029 41.361 -1.332 RESID 14 (D): H 7.956 7.956 7.774 0.182 RESID 15 (G): N 118.441 118.441 107.551 10.890 RESID 15 (G): C 169.627 169.627 173.215 -3.588 RESID 15 (G): CA 45.873 45.873 45.733 0.140 RESID 15 (G): H 10.286 10.286 8.771 1.515 RESID 16 (A): N 122.512 122.512 121.381 1.131 RESID 16 (A): HA 4.930 4.930 5.561 -0.631 RESID 16 (A): C 172.696 172.696 175.970 -3.274 RESID 16 (A): CA 49.879 49.879 50.933 -1.054 RESID 16 (A): CB 22.138 22.138 22.532 -0.394 RESID 16 (A): H 7.883 7.883 7.964 -0.081 RESID 17 (V): N 124.615 124.615 123.918 0.697 RESID 17 (V): HA 4.940 4.940 4.586 0.354 RESID 17 (V): C 172.461 172.461 175.629 -3.168 RESID 17 (V): CA 60.441 60.441 60.376 0.065 RESID 17 (V): CB 32.536 32.536 34.221 -1.685 RESID 17 (V): H 9.373 9.373 8.861 0.512 RESID 18 (S): N 125.090 125.090 123.568 1.522 RESID 18 (S): HA 4.970 4.970 5.278 -0.308 RESID 18 (S): C 172.145 172.145 176.322 -4.177 RESID 18 (S): CA 55.641 55.641 57.973 -2.332 RESID 18 (S): CB 66.313 66.313 65.193 1.120 RESID 18 (S): H 8.885 8.885 8.202 0.683 RESID 19 (Y): N 123.319 123.319 120.135 3.184 RESID 19 (Y): HA 4.960 4.960 4.147 0.813 RESID 19 (Y): C 174.218 174.218 177.458 -3.240 RESID 19 (Y): CA 62.398 62.398 60.988 1.410 RESID 19 (Y): CB 36.859 36.859 37.046 -0.187 RESID 19 (Y): H 9.180 9.180 8.284 0.896 RESID 20 (E): N 117.323 117.323 119.297 -1.974 RESID 20 (E): HA 4.780 4.780 3.694 1.086 RESID 20 (E): C 177.285 177.285 178.748 -1.463 RESID 20 (E): CA 59.770 59.770 58.993 0.777 RESID 20 (E): CB 28.465 28.465 28.108 0.357 RESID 20 (E): H 8.520 8.520 7.634 0.886 RESID 21 (E): N 120.067 120.067 120.324 -0.257 RESID 21 (E): HA 4.780 4.780 4.005 0.775 RESID 21 (E): C 177.617 177.617 179.261 -1.644 RESID 21 (E): CA 58.901 58.901 59.568 -0.667 RESID 21 (E): CB 27.898 27.898 29.425 -1.528 RESID 21 (E): H 7.738 7.738 7.784 -0.046 RESID 22 (V): N 122.931 122.931 120.672 2.259 RESID 22 (V): HA 3.500 3.500 3.845 -0.345 RESID 22 (V): C 173.899 173.899 177.432 -3.533 RESID 22 (V): CA 67.530 67.530 66.384 1.146 RESID 22 (V): CB 30.781 30.781 31.955 -1.174 RESID 22 (V): H 8.110 8.110 8.629 -0.519 RESID 23 (K): N 120.609 120.609 119.852 0.757 RESID 23 (K): HA 3.500 3.500 3.981 -0.481 RESID 23 (K): C 175.965 175.965 179.040 -3.075 RESID 23 (K): CA 60.155 60.155 59.239 0.916 RESID 23 (K): CB 31.640 31.640 32.071 -0.431 RESID 23 (K): H 8.613 8.613 7.683 0.930 RESID 24 (A): N 121.619 121.619 122.015 -0.396 RESID 24 (A): HA 4.020 4.020 4.035 -0.015 RESID 24 (A): C 176.843 176.843 179.074 -2.231 RESID 24 (A): CA 54.755 54.755 55.076 -0.321 RESID 24 (A): CB 18.084 18.084 18.280 -0.196 RESID 24 (A): H 8.038 8.038 7.998 0.040 RESID 25 (F): N 118.380 118.380 119.535 -1.155 RESID 25 (F): HA 4.220 4.220 4.173 0.047 RESID 25 (F): C 174.657 174.657 178.190 -3.533 RESID 25 (F): CA 61.143 61.143 59.610 1.533 RESID 25 (F): CB 39.566 39.566 38.681 0.886 RESID 25 (F): H 7.668 7.668 8.126 -0.458 RESID 26 (V): N 117.975 117.975 119.011 -1.036 RESID 26 (V): HA 3.180 3.180 3.560 -0.380 RESID 26 (V): C 175.212 175.212 178.096 -2.884 RESID 26 (V): CA 66.539 66.539 65.493 1.046 RESID 26 (V): CB 31.406 31.406 31.891 -0.485 RESID 26 (V): H 8.667 8.667 7.793 0.874 RESID 27 (S): N 112.988 112.988 115.675 -2.687 RESID 27 (S): HA 4.900 4.900 4.400 0.500 RESID 27 (S): C 172.256 172.256 175.234 -2.978 RESID 27 (S): CA 60.403 60.403 60.958 -0.555 RESID 27 (S): CB 63.131 63.131 62.980 0.151 RESID 27 (S): H 8.138 8.138 7.645 0.493 RESID 28 (K): N 119.278 119.278 117.343 1.935 RESID 28 (K): HA 4.060 4.060 4.224 -0.164 RESID 28 (K): C 174.753 174.753 177.527 -2.774 RESID 28 (K): CA 57.899 57.899 57.136 0.763 RESID 28 (K): CB 32.223 32.223 32.503 -0.280 RESID 28 (K): H 7.077 7.077 7.486 -0.409 RESID 29 (K): N 116.136 116.136 117.086 -0.950 RESID 29 (K): HA 4.260 4.260 4.367 -0.107 RESID 29 (K): C 173.137 173.137 176.509 -3.372 RESID 29 (K): CA 55.008 55.008 56.502 -1.494 RESID 29 (K): CB 33.689 33.689 33.726 -0.037 RESID 29 (K): H 7.452 7.452 7.800 -0.348 RESID 30 (R): N 116.823 116.823 116.686 0.137 RESID 30 (R): HA 4.470 4.470 4.385 0.085 RESID 30 (R): C 169.632 169.632 173.657 -4.025 RESID 30 (R): CA 54.380 54.380 55.366 -0.986 RESID 30 (R): CB 31.072 31.072 30.687 0.385 RESID 30 (R): H 8.079 8.079 7.391 0.688 RESID 31 (A): N 121.111 121.111 122.588 -1.477 RESID 31 (A): HA 4.460 4.460 4.712 -0.252 RESID 31 (A): C 175.120 175.120 176.603 -1.483 RESID 31 (A): CA 50.997 50.997 51.402 -0.405 RESID 31 (A): CB 18.095 18.095 19.268 -1.173 RESID 31 (A): H 7.929 7.929 8.328 -0.399 RESID 32 (I): N 123.829 123.829 123.560 0.269 RESID 32 (I): HA 4.390 4.390 4.304 0.086 RESID 32 (I): C 173.398 173.398 174.620 -1.222 RESID 32 (I): CA 61.031 61.031 61.342 -0.311 RESID 32 (I): CB 37.165 37.165 40.066 -2.901 RESID 32 (I): H 8.552 8.552 8.351 0.201 RESID 33 (K): N 130.536 130.536 129.470 1.066 RESID 33 (K): HA 4.020 4.020 4.466 -0.446 RESID 33 (K): C 174.009 174.009 175.664 -1.655 RESID 33 (K): CA 56.641 56.641 56.181 0.460 RESID 33 (K): CB 37.410 37.410 32.311 5.099 RESID 33 (K): H 9.444 9.444 8.480 0.964 RESID 34 (N): N 120.119 120.119 124.973 -4.854 RESID 34 (N): HA 4.780 4.780 4.900 -0.120 RESID 34 (N): C 171.824 171.824 175.254 -3.430 RESID 34 (N): CA 51.003 51.003 52.952 -1.949 RESID 34 (N): CB 38.288 38.288 40.162 -1.874 RESID 34 (N): H 8.724 8.724 8.680 0.044 RESID 35 (E): N 124.613 124.613 124.655 -0.042 RESID 35 (E): HA 4.290 4.290 4.061 0.229 RESID 35 (E): C 174.770 174.770 177.345 -2.575 RESID 35 (E): CA 59.307 59.307 59.652 -0.345 RESID 35 (E): CB 28.756 28.756 30.044 -1.288 RESID 35 (E): H 8.860 8.860 8.823 0.037 RESID 36 (Q): N 118.117 118.117 120.400 -2.283 RESID 36 (Q): HA 4.780 4.780 4.199 0.581 RESID 36 (Q): C 176.083 176.083 178.300 -2.217 RESID 36 (Q): CA 59.141 59.141 58.836 0.305 RESID 36 (Q): CB 27.596 27.596 28.464 -0.868 RESID 36 (Q): H 8.346 8.346 8.191 0.155 RESID 37 (L): N 119.945 119.945 120.802 -0.857 RESID 37 (L): HA 4.100 4.100 4.096 0.004 RESID 37 (L): C 175.096 175.096 178.546 -3.450 RESID 37 (L): CA 57.387 57.387 58.191 -0.804 RESID 37 (L): CB 41.203 41.203 41.253 -0.050 RESID 37 (L): H 7.469 7.469 8.249 -0.780 RESID 38 (L): N 119.102 119.102 118.584 0.518 RESID 38 (L): HA 4.130 4.130 4.014 0.116 RESID 38 (L): C 175.531 175.531 179.263 -3.732 RESID 38 (L): CA 57.873 57.873 58.364 -0.491 RESID 38 (L): CB 40.865 40.865 40.861 0.004 RESID 38 (L): H 7.110 7.110 7.629 -0.519 RESID 39 (Q): N 118.022 118.022 118.734 -0.712 RESID 39 (Q): HA 3.930 3.930 4.065 -0.135 RESID 39 (Q): C 175.315 175.315 178.940 -3.625 RESID 39 (Q): CA 59.511 59.511 58.835 0.676 RESID 39 (Q): CB 27.894 27.894 28.479 -0.585 RESID 39 (Q): H 8.579 8.579 7.688 0.891 RESID 40 (L): N 120.372 120.372 121.078 -0.706 RESID 40 (L): HA 3.940 3.940 4.008 -0.068 RESID 40 (L): C 176.514 176.514 179.216 -2.702 RESID 40 (L): CA 57.627 57.627 58.063 -0.437 RESID 40 (L): CB 42.048 42.048 42.182 -0.134 RESID 40 (L): H 7.890 7.890 8.576 -0.686 RESID 41 (I): N 120.723 120.723 119.076 1.647 RESID 41 (I): HA 4.140 4.140 3.591 0.549 RESID 41 (I): C 174.220 174.220 177.913 -3.693 RESID 41 (I): CA 66.019 66.019 65.327 0.692 RESID 41 (I): CB 38.279 38.279 37.794 0.485 RESID 41 (I): H 8.106 8.106 8.574 -0.468 RESID 42 (F): N 119.850 119.850 121.974 -2.124 RESID 42 (F): HA 4.780 4.780 4.049 0.731 RESID 42 (F): C 173.670 173.670 176.943 -3.273 RESID 42 (F): CA 62.896 62.896 62.254 0.642 RESID 42 (F): CB 40.018 40.018 38.915 1.103 RESID 42 (F): H 8.695 8.695 8.381 0.314 RESID 43 (K): N 115.976 115.976 118.043 -2.067 RESID 43 (K): HA 4.020 4.020 3.710 0.310 RESID 43 (K): C 175.313 175.313 177.835 -2.522 RESID 43 (K): CA 58.890 58.890 58.724 0.166 RESID 43 (K): CB 32.519 32.519 32.331 0.188 RESID 43 (K): H 8.405 8.405 7.753 0.652 RESID 44 (S): N 112.481 112.481 113.912 -1.431 RESID 44 (S): HA 4.100 4.100 4.196 -0.096 RESID 44 (S): C 172.469 172.469 175.912 -3.443 RESID 44 (S): CA 61.017 61.017 60.775 0.242 RESID 44 (S): CB 63.450 63.450 63.614 -0.164 RESID 44 (S): H 7.492 7.492 7.686 -0.194 RESID 45 (I): N 120.793 120.793 118.844 1.949 RESID 45 (I): HA 3.560 3.560 2.578 0.982 RESID 45 (I): C 174.535 174.535 175.962 -1.427 RESID 45 (I): CA 62.775 62.775 63.432 -0.657 RESID 45 (I): CB 37.979 37.979 38.032 -0.053 RESID 45 (I): H 7.407 7.407 7.783 -0.376 RESID 46 (D): N 118.226 118.226 119.773 -1.547 RESID 46 (D): HA 4.400 4.400 4.367 0.033 RESID 46 (D): C 173.226 173.226 176.068 -2.842 RESID 46 (D): CA 52.245 52.245 54.286 -2.041 RESID 46 (D): CB 38.032 38.032 41.468 -3.437 RESID 46 (D): H 7.343 7.343 7.493 -0.150 RESID 47 (A): N 130.084 130.084 128.713 1.371 RESID 47 (A): HA 4.390 4.390 3.978 0.412 RESID 47 (A): C 176.299 176.299 177.896 -1.597 RESID 47 (A): CA 54.566 54.566 54.298 0.268 RESID 47 (A): CB 19.220 19.220 19.321 -0.101 RESID 47 (A): H 7.742 7.742 8.476 -0.734 RESID 48 (D): N 113.283 113.283 113.586 -0.303 RESID 48 (D): HA 4.600 4.600 4.630 -0.030 RESID 48 (D): C 175.111 175.111 177.058 -1.947 RESID 48 (D): CA 52.510 52.510 53.266 -0.756 RESID 48 (D): CB 39.439 39.439 41.154 -1.715 RESID 48 (D): H 8.038 8.038 7.829 0.209 RESID 49 (G): C 172.256 172.256 174.729 -2.473 RESID 49 (G): CA 46.734 46.734 45.763 0.971 RESID 49 (G): H 7.775 7.775 7.937 -0.162 RESID 50 (N): N 119.017 119.017 118.848 0.169 RESID 50 (N): HA 4.630 4.630 4.626 0.004 RESID 50 (N): C 173.670 173.670 176.742 -3.072 RESID 50 (N): CA 52.376 52.376 51.250 1.126 RESID 50 (N): CB 37.412 37.412 36.816 0.596 RESID 50 (N): H 8.155 8.155 7.909 0.246 RESID 51 (G): C 169.963 169.963 173.634 -3.671 RESID 51 (G): CA 45.237 45.237 47.240 -2.003 RESID 51 (G): H 10.668 10.668 8.761 1.907 RESID 52 (E): N 116.254 116.254 118.972 -2.718 RESID 52 (E): HA 4.960 4.960 5.133 -0.173 RESID 52 (E): C 171.378 171.378 175.311 -3.933 RESID 52 (E): CA 53.307 53.307 54.238 -0.931 RESID 52 (E): CB 33.081 33.081 32.385 0.696 RESID 52 (E): H 7.579 7.579 8.298 -0.719 RESID 53 (I): N 126.770 126.770 121.980 4.790 RESID 53 (I): HA 4.980 4.980 4.926 0.054 RESID 53 (I): C 172.922 172.922 176.487 -3.565 RESID 53 (I): CA 59.646 59.646 61.184 -1.538 RESID 53 (I): CB 38.017 38.017 38.738 -0.721 RESID 53 (I): H 9.661 9.661 9.107 0.554 RESID 54 (D): N 128.225 128.225 127.455 0.770 RESID 54 (D): HA 4.910 4.910 5.298 -0.388 RESID 54 (D): C 173.562 173.562 177.826 -4.264 RESID 54 (D): CA 51.892 51.892 54.630 -2.738 RESID 54 (D): CB 41.900 41.900 41.814 0.086 RESID 54 (D): H 8.771 8.771 9.344 -0.573 RESID 55 (Q): N 116.090 116.090 122.091 -6.001 RESID 55 (Q): HA 3.340 3.340 3.085 0.255 RESID 55 (Q): C 175.643 175.643 177.732 -2.089 RESID 55 (Q): CA 59.645 59.645 60.169 -0.524 RESID 55 (Q): CB 27.897 27.897 28.345 -0.448 RESID 55 (Q): H 8.563 8.563 8.737 -0.174 RESID 56 (N): N 119.830 119.830 119.598 0.232 RESID 56 (N): HA 4.770 4.770 4.241 0.529 RESID 56 (N): C 178.242 178.242 177.395 0.847 RESID 56 (N): CA 55.887 55.887 57.627 -1.740 RESID 56 (N): CB 38.263 38.263 38.013 0.250 RESID 56 (N): H 8.205 8.205 8.710 -0.505 RESID 57 (E): N 123.242 123.242 120.122 3.120 RESID 57 (E): HA 4.010 4.010 3.969 0.041 RESID 57 (E): C 177.498 177.498 179.004 -1.506 RESID 57 (E): CA 58.640 58.640 59.350 -0.710 RESID 57 (E): CB 29.624 29.624 29.479 0.145 RESID 57 (E): H 9.079 9.079 8.044 1.035 RESID 58 (F): N 119.057 119.057 120.837 -1.780 RESID 58 (F): HA 4.030 4.030 4.254 -0.224 RESID 58 (F): C 173.784 173.784 177.238 -3.454 RESID 58 (F): CA 61.744 61.744 61.497 0.247 RESID 58 (F): CB 39.581 39.581 38.976 0.605 RESID 58 (F): H 8.795 8.795 8.481 0.314 RESID 59 (A): N 120.919 120.919 121.885 -0.966 RESID 59 (A): HA 3.960 3.960 4.090 -0.130 RESID 59 (A): C 177.602 177.602 179.426 -1.824 RESID 59 (A): CA 54.928 54.928 55.055 -0.127 RESID 59 (A): CB 17.791 17.791 18.343 -0.552 RESID 59 (A): H 8.158 8.158 8.473 -0.315 RESID 60 (K): N 116.767 116.767 116.664 0.103 RESID 60 (K): HA 4.050 4.050 4.095 -0.045 RESID 60 (K): C 175.309 175.309 178.339 -3.030 RESID 60 (K): CA 58.274 58.274 57.833 0.441 RESID 60 (K): CB 32.221 32.221 32.489 -0.268 RESID 60 (K): H 7.554 7.554 7.858 -0.304 RESID 61 (F): N 118.086 118.086 120.450 -2.364 RESID 61 (F): HA 4.490 4.490 4.250 0.240 RESID 61 (F): C 173.559 173.559 175.263 -1.704 RESID 61 (F): CA 58.521 58.521 57.695 0.826 RESID 61 (F): CB 40.039 40.039 39.496 0.543 RESID 61 (F): H 7.231 7.231 7.688 -0.457 RESID 62 (Y): N 120.802 120.802 121.875 -1.073 RESID 62 (Y): HA 4.470 4.470 3.614 0.856 RESID 62 (Y): C 173.559 173.559 175.804 -2.245 RESID 62 (Y): CA 60.888 60.888 60.155 0.733 RESID 62 (Y): CB 38.274 38.274 37.923 0.350 RESID 62 (Y): H 8.301 8.301 7.781 0.520 RESID 63 (G): N 132.741 132.741 115.019 17.722 RESID 63 (G): C 172.799 172.799 175.268 -2.469 RESID 63 (G): CA 46.252 46.252 45.272 0.980 RESID 63 (G): H 8.293 8.293 8.064 0.229 RESID 64 (S): N 115.064 115.064 115.970 -0.906 RESID 64 (S): HA 4.780 4.780 4.566 0.214 RESID 64 (S): C 170.939 170.939 175.528 -4.589 RESID 64 (S): CA 60.525 60.525 58.377 2.147 RESID 64 (S): CB 63.430 63.430 63.296 0.134 RESID 64 (S): H 7.833 7.833 7.907 -0.074 RESID 65 (I): N 112.928 112.928 121.108 -8.180 RESID 65 (I): HA 4.260 4.260 4.201 0.059 RESID 65 (I): C 175.695 175.695 175.965 -0.270 RESID 65 (I): CA 59.752 59.752 60.972 -1.220 RESID 65 (I): CB 39.722 39.722 37.871 1.851 RESID 65 (I): H 6.935 6.935 7.694 -0.759 N HA C CA CB H RESID 6 (F): -2.049 0.085 -1.211 2.069 0.464 -0.715 RESID 7 (K): -2.568 0.156 -2.794 -0.103 0.032 0.003 RESID 8 (E): -0.923 -0.150 -3.244 -0.384 -0.677 -0.373 RESID 9 (I): 1.707 -0.283 1.008 1.350 0.821 -0.282 RESID 10 (D): -2.597 -0.642 -2.804 -1.140 -0.286 0.213 RESID 11 (V): 1.132 0.138 -1.598 -0.257 0.220 0.133 RESID 12 (N): -1.941 0.135 -2.809 -0.826 -0.485 -0.120 RESID 13 (G): 0.428 ----- -2.765 0.425 ----- -0.435 RESID 14 (D): -0.594 -0.109 -2.638 -0.228 -1.332 0.182 RESID 15 (G): 10.890 ----- -3.588 0.140 ----- 1.515 RESID 16 (A): 1.131 -0.631 -3.274 -1.054 -0.394 -0.081 RESID 17 (V): 0.697 0.354 -3.168 0.065 -1.685 0.512 RESID 18 (S): 1.522 -0.308 -4.177 -2.332 1.120 0.683 RESID 19 (Y): 3.184 0.813 -3.240 1.410 -0.187 0.896 RESID 20 (E): -1.974 1.086 -1.463 0.777 0.357 0.886 RESID 21 (E): -0.257 0.775 -1.644 -0.667 -1.528 -0.046 RESID 22 (V): 2.259 -0.345 -3.533 1.146 -1.174 -0.519 RESID 23 (K): 0.757 -0.481 -3.075 0.916 -0.431 0.930 RESID 24 (A): -0.396 -0.015 -2.231 -0.321 -0.196 0.040 RESID 25 (F): -1.155 0.047 -3.533 1.533 0.886 -0.458 RESID 26 (V): -1.036 -0.380 -2.884 1.046 -0.485 0.874 RESID 27 (S): -2.687 0.500 -2.978 -0.555 0.151 0.493 RESID 28 (K): 1.935 -0.164 -2.774 0.763 -0.280 -0.409 RESID 29 (K): -0.950 -0.107 -3.372 -1.494 -0.037 -0.348 RESID 30 (R): 0.137 0.085 -4.025 -0.986 0.385 0.688 RESID 31 (A): -1.477 -0.252 -1.483 -0.405 -1.173 -0.399 RESID 32 (I): 0.269 0.086 -1.222 -0.311 -2.901 0.201 RESID 33 (K): 1.066 -0.446 -1.655 0.460 5.099 0.964 RESID 34 (N): -4.854 -0.120 -3.430 -1.949 -1.874 0.044 RESID 35 (E): -0.042 0.229 -2.575 -0.345 -1.288 0.037 RESID 36 (Q): -2.283 0.581 -2.217 0.305 -0.868 0.155 RESID 37 (L): -0.857 0.004 -3.450 -0.804 -0.050 -0.780 RESID 38 (L): 0.518 0.116 -3.732 -0.491 0.004 -0.519 RESID 39 (Q): -0.712 -0.135 -3.625 0.676 -0.585 0.891 RESID 40 (L): -0.706 -0.068 -2.702 -0.437 -0.134 -0.686 RESID 41 (I): 1.647 0.549 -3.693 0.692 0.485 -0.468 RESID 42 (F): -2.124 0.731 -3.273 0.642 1.103 0.314 RESID 43 (K): -2.067 0.310 -2.522 0.166 0.188 0.652 RESID 44 (S): -1.431 -0.096 -3.443 0.242 -0.164 -0.194 RESID 45 (I): 1.949 0.982 -1.427 -0.657 -0.053 -0.376 RESID 46 (D): -1.547 0.033 -2.842 -2.041 -3.437 -0.150 RESID 47 (A): 1.371 0.412 -1.597 0.268 -0.101 -0.734 RESID 48 (D): -0.303 -0.030 -1.947 -0.756 -1.715 0.209 RESID 49 (G): ----- ----- -2.473 0.971 ----- -0.162 RESID 50 (N): 0.169 0.004 -3.072 1.126 0.596 0.246 RESID 51 (G): ----- ----- -3.671 -2.003 ----- 1.907 RESID 52 (E): -2.718 -0.173 -3.933 -0.931 0.696 -0.719 RESID 53 (I): 4.790 0.054 -3.565 -1.538 -0.721 0.554 RESID 54 (D): 0.770 -0.388 -4.264 -2.738 0.086 -0.573 RESID 55 (Q): -6.001 0.255 -2.089 -0.524 -0.448 -0.174 RESID 56 (N): 0.232 0.529 0.847 -1.740 0.250 -0.505 RESID 57 (E): 3.120 0.041 -1.506 -0.710 0.145 1.035 RESID 58 (F): -1.780 -0.224 -3.454 0.247 0.605 0.314 RESID 59 (A): -0.966 -0.130 -1.824 -0.127 -0.552 -0.315 RESID 60 (K): 0.103 -0.045 -3.030 0.441 -0.268 -0.304 RESID 61 (F): -2.364 0.240 -1.704 0.826 0.543 -0.457 RESID 62 (Y): -1.073 0.856 -2.245 0.733 0.350 0.520 RESID 63 (G): 17.722 ----- -2.469 0.980 ----- 0.229 RESID 64 (S): -0.906 0.214 -4.589 2.147 0.134 -0.074 RESID 65 (I): -8.180 0.059 -0.270 -1.220 1.851 -0.759 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 59 Average Difference: -0.016 +/- 3.518 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 62 Average Difference: -0.157 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 2.856 ppm Count: 60 Average Difference: 2.633 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 61 Average Difference: 0.097 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 56 Average Difference: 0.141 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 61 Average Difference: -0.069 +/- 0.591 ppm