For BMRB entry 18171: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.172 -6.091 RESID 2 (E): HA 3.860 3.860 3.999 -0.139 RESID 2 (E): C 179.259 179.259 178.287 0.972 RESID 2 (E): CA 60.360 60.360 59.203 1.157 RESID 2 (E): CB 28.726 28.726 29.354 -0.628 RESID 2 (E): H 8.756 8.756 8.936 -0.180 RESID 3 (E): N 120.051 120.051 120.044 0.007 RESID 3 (E): HA 4.016 4.016 4.020 -0.004 RESID 3 (E): C 178.863 178.863 178.937 -0.074 RESID 3 (E): CA 59.006 59.006 59.455 -0.449 RESID 3 (E): CB 30.365 30.365 29.422 0.943 RESID 3 (E): H 7.722 7.722 8.315 -0.593 RESID 4 (V): N 120.223 120.223 119.132 1.091 RESID 4 (V): HA 3.509 3.509 3.627 -0.118 RESID 4 (V): C 177.687 177.687 177.647 0.040 RESID 4 (V): CA 66.667 66.667 65.259 1.408 RESID 4 (V): CB 31.541 31.541 31.771 -0.230 RESID 4 (V): H 7.815 7.815 7.534 0.281 RESID 5 (I): N 118.475 118.475 119.147 -0.672 RESID 5 (I): HA 3.500 3.500 3.537 -0.037 RESID 5 (I): C 177.638 177.638 177.822 -0.184 RESID 5 (I): CA 64.361 64.361 65.111 -0.749 RESID 5 (I): CB 37.136 37.136 37.444 -0.307 RESID 5 (I): H 8.293 8.293 7.973 0.320 RESID 6 (S): N 113.327 113.327 114.729 -1.402 RESID 6 (S): HA 4.034 4.034 4.182 -0.148 RESID 6 (S): C 176.398 176.398 176.034 0.364 RESID 6 (S): CA 61.781 61.781 61.179 0.602 RESID 6 (S): CB 62.770 62.770 63.010 -0.240 RESID 6 (S): H 7.740 7.740 7.811 -0.072 RESID 7 (K): N 119.755 119.755 121.870 -2.115 RESID 7 (K): HA 4.143 4.143 4.101 0.042 RESID 7 (K): C 179.622 179.622 178.515 1.107 RESID 7 (K): CA 58.006 58.006 58.588 -0.582 RESID 7 (K): CB 31.742 31.742 31.581 0.161 RESID 7 (K): H 7.523 7.523 7.689 -0.166 RESID 8 (I): N 119.544 119.544 120.344 -0.800 RESID 8 (I): HA 3.643 3.643 3.660 -0.017 RESID 8 (I): C 177.510 177.510 176.893 0.617 RESID 8 (I): CA 65.180 65.180 63.181 1.999 RESID 8 (I): CB 37.461 37.461 36.382 1.079 RESID 8 (I): H 8.132 8.132 7.537 0.595 RESID 9 (M): N 114.616 114.616 117.518 -2.902 RESID 9 (M): HA 4.104 4.104 4.164 -0.060 RESID 9 (M): C 177.018 177.018 177.570 -0.552 RESID 9 (M): CA 56.601 56.601 56.894 -0.293 RESID 9 (M): CB 31.479 31.479 30.833 0.646 RESID 9 (M): H 7.835 7.835 7.663 0.172 RESID 10 (E): N 116.206 116.206 119.866 -3.660 RESID 10 (E): HA 4.152 4.152 4.125 0.027 RESID 10 (E): C 176.263 176.263 177.024 -0.761 RESID 10 (E): CA 57.083 57.083 57.826 -0.743 RESID 10 (E): CB 30.010 30.010 29.907 0.103 RESID 10 (E): H 7.318 7.318 8.026 -0.708 RESID 11 (N): N 119.007 119.007 119.245 -0.238 RESID 11 (N): HA 5.141 5.141 5.170 -0.029 RESID 11 (N): C 173.093 173.093 173.440 -0.347 RESID 11 (N): CA 50.709 50.709 50.187 0.522 RESID 11 (N): CB 40.100 40.100 38.800 1.300 RESID 11 (N): H 7.707 7.707 7.783 -0.076 RESID 12 (P): HA 4.283 4.283 4.096 0.187 RESID 12 (P): C 177.932 177.932 177.624 0.308 RESID 12 (P): CA 65.228 65.228 65.365 -0.137 RESID 12 (P): CB 32.008 32.008 31.944 0.064 RESID 13 (D): N 116.410 116.410 116.765 -0.355 RESID 13 (D): HA 4.425 4.425 4.456 -0.031 RESID 13 (D): C 178.456 178.456 178.314 0.142 RESID 13 (D): CA 56.809 56.809 57.019 -0.210 RESID 13 (D): CB 39.939 39.939 40.653 -0.714 RESID 13 (D): H 8.218 8.218 8.439 -0.221 RESID 14 (V): N 120.053 120.053 120.250 -0.197 RESID 14 (V): HA 3.782 3.782 3.691 0.091 RESID 14 (V): C 177.045 177.045 177.784 -0.739 RESID 14 (V): CA 64.350 64.350 66.096 -1.746 RESID 14 (V): CB 31.761 31.761 31.633 0.128 RESID 14 (V): H 7.722 7.722 8.175 -0.453 RESID 15 (A): N 121.814 121.814 122.288 -0.474 RESID 15 (A): HA 3.922 3.922 3.770 0.152 RESID 15 (A): C 180.315 180.315 179.044 1.271 RESID 15 (A): CA 55.654 55.654 55.129 0.525 RESID 15 (A): CB 18.177 18.177 18.179 -0.002 RESID 15 (A): H 8.245 8.245 7.630 0.615 RESID 16 (M): N 114.438 114.438 117.712 -3.274 RESID 16 (M): HA 4.234 4.234 4.531 -0.297 RESID 16 (M): C 178.930 178.930 178.819 0.111 RESID 16 (M): CA 58.011 58.011 58.454 -0.443 RESID 16 (M): CB 32.027 32.027 33.098 -1.071 RESID 16 (M): H 7.878 7.878 7.709 0.169 RESID 17 (A): N 123.280 123.280 123.649 -0.369 RESID 17 (A): HA 4.178 4.178 4.173 0.005 RESID 17 (A): C 179.091 179.091 179.509 -0.418 RESID 17 (A): CA 54.563 54.563 54.950 -0.387 RESID 17 (A): CB 18.391 18.391 18.152 0.239 RESID 17 (A): H 7.647 7.647 8.102 -0.455 RESID 18 (F): N 114.808 114.808 116.318 -1.510 RESID 18 (F): HA 4.118 4.118 4.270 -0.152 RESID 18 (F): C 175.169 175.169 176.606 -1.437 RESID 18 (F): CA 59.434 59.434 60.413 -0.979 RESID 18 (F): CB 39.043 39.043 38.737 0.306 RESID 18 (F): H 8.032 8.032 8.638 -0.606 RESID 19 (Q): N 114.221 114.221 116.974 -2.753 RESID 19 (Q): HA 4.067 4.067 4.342 -0.275 RESID 19 (Q): C 175.843 175.843 175.518 0.325 RESID 19 (Q): CA 56.147 56.147 55.658 0.488 RESID 19 (Q): CB 28.620 28.620 28.678 -0.058 RESID 19 (Q): H 7.414 7.414 7.606 -0.192 RESID 20 (N): N 119.994 119.994 119.218 0.776 RESID 20 (N): HA 4.883 4.883 5.199 -0.316 RESID 20 (N): C 174.726 174.726 173.947 0.779 RESID 20 (N): CA 50.601 50.601 50.300 0.301 RESID 20 (N): CB 39.257 39.257 40.558 -1.301 RESID 20 (N): H 7.497 7.497 7.935 -0.438 RESID 21 (P): HA 4.189 4.189 4.368 -0.179 RESID 21 (P): C 178.747 178.747 178.189 0.558 RESID 21 (P): CA 65.046 65.046 65.755 -0.709 RESID 21 (P): CB 32.121 32.121 32.093 0.028 RESID 22 (R): N 117.899 117.899 118.111 -0.212 RESID 22 (R): HA 4.093 4.093 4.099 -0.006 RESID 22 (R): C 178.827 178.827 178.521 0.306 RESID 22 (R): CA 58.986 58.986 58.551 0.435 RESID 22 (R): CB 30.431 30.431 28.820 1.611 RESID 22 (R): H 8.066 8.066 8.716 -0.650 RESID 23 (V): N 119.694 119.694 120.448 -0.754 RESID 23 (V): HA 3.384 3.384 3.529 -0.145 RESID 23 (V): C 177.319 177.319 177.832 -0.513 RESID 23 (V): CA 65.748 65.748 66.438 -0.690 RESID 23 (V): CB 31.521 31.521 31.482 0.039 RESID 23 (V): H 7.199 7.199 7.740 -0.541 RESID 24 (Q): N 117.842 117.842 119.120 -1.278 RESID 24 (Q): HA 3.633 3.633 3.797 -0.164 RESID 24 (Q): C 177.902 177.902 178.419 -0.517 RESID 24 (Q): CA 59.669 59.669 59.149 0.520 RESID 24 (Q): CB 28.020 28.020 28.463 -0.443 RESID 24 (Q): H 7.790 7.790 8.040 -0.250 RESID 25 (A): N 119.267 119.267 121.381 -2.114 RESID 25 (A): HA 4.046 4.046 4.023 0.023 RESID 25 (A): C 179.854 179.854 178.919 0.935 RESID 25 (A): CA 55.046 55.046 54.793 0.253 RESID 25 (A): CB 17.824 17.824 18.280 -0.456 RESID 25 (A): H 7.808 7.808 8.412 -0.604 RESID 26 (A): N 120.738 120.738 121.938 -1.200 RESID 26 (A): HA 3.921 3.921 3.367 0.554 RESID 26 (A): C 179.988 179.988 179.707 0.281 RESID 26 (A): CA 55.199 55.199 54.376 0.823 RESID 26 (A): CB 18.171 18.171 17.623 0.548 RESID 26 (A): H 7.500 7.500 7.425 0.075 RESID 27 (L): N 118.511 118.511 118.964 -0.453 RESID 27 (L): HA 3.913 3.913 4.083 -0.170 RESID 27 (L): C 179.923 179.923 179.293 0.630 RESID 27 (L): CA 58.059 58.059 57.753 0.306 RESID 27 (L): CB 40.928 40.928 41.855 -0.927 RESID 27 (L): H 8.324 8.324 8.459 -0.135 RESID 28 (M): N 118.681 118.681 117.112 1.569 RESID 28 (M): HA 4.144 4.144 4.109 0.035 RESID 28 (M): C 179.635 179.635 179.308 0.327 RESID 28 (M): CA 58.734 58.734 57.709 1.025 RESID 28 (M): CB 31.901 31.901 31.714 0.187 RESID 28 (M): H 8.127 8.127 8.327 -0.200 RESID 29 (E): N 119.813 119.813 120.593 -0.780 RESID 29 (E): HA 4.226 4.226 4.231 -0.005 RESID 29 (E): C 180.544 180.544 179.003 1.541 RESID 29 (E): CA 59.696 59.696 58.935 0.761 RESID 29 (E): CB 29.677 29.677 29.280 0.397 RESID 29 (E): H 8.302 8.302 8.339 -0.037 RESID 30 (C): N 118.465 118.465 117.954 0.511 RESID 30 (C): HA 4.453 4.453 4.199 0.254 RESID 30 (C): C 175.357 175.357 175.590 -0.233 RESID 30 (C): CA 62.482 62.482 61.951 0.531 RESID 30 (C): CB 26.790 26.790 27.440 -0.650 RESID 30 (C): H 8.465 8.465 8.156 0.309 RESID 31 (S): N 114.366 114.366 115.090 -0.724 RESID 31 (S): HA 4.174 4.174 4.151 0.023 RESID 31 (S): C 175.371 175.371 176.450 -1.079 RESID 31 (S): CA 60.932 60.932 61.056 -0.124 RESID 31 (S): CB 62.749 62.749 62.866 -0.117 RESID 31 (S): H 7.859 7.859 7.549 0.310 RESID 32 (E): N 119.996 119.996 121.613 -1.617 RESID 32 (E): HA 4.204 4.204 4.192 0.012 RESID 32 (E): C 176.983 176.983 176.687 0.296 RESID 32 (E): CA 57.972 57.972 58.493 -0.521 RESID 32 (E): CB 30.077 30.077 30.277 -0.200 RESID 32 (E): H 7.254 7.254 8.440 -1.186 RESID 33 (N): N 113.026 113.026 111.358 1.668 RESID 33 (N): HA 4.973 4.973 4.894 0.079 RESID 33 (N): C 173.504 173.504 173.054 0.450 RESID 33 (N): CA 50.736 50.736 51.950 -1.214 RESID 33 (N): CB 39.485 39.485 36.801 2.684 RESID 33 (N): H 7.370 7.370 7.688 -0.318 RESID 34 (P): HA 4.574 4.574 4.300 0.274 RESID 34 (P): C 178.270 178.270 177.206 1.064 RESID 34 (P): CA 64.827 64.827 65.064 -0.237 RESID 34 (P): CB 31.754 31.754 31.761 -0.007 RESID 35 (M): N 115.258 115.258 114.977 0.281 RESID 35 (M): HA 4.330 4.330 4.425 -0.095 RESID 35 (M): C 178.569 178.569 177.771 0.798 RESID 35 (M): CA 57.050 57.050 56.479 0.571 RESID 35 (M): CB 31.300 31.300 31.032 0.268 RESID 35 (M): H 7.962 7.962 8.001 -0.039 RESID 36 (N): N 117.357 117.357 119.956 -2.599 RESID 36 (N): HA 4.573 4.573 4.528 0.045 RESID 36 (N): C 176.470 176.470 177.453 -0.983 RESID 36 (N): CA 55.126 55.126 56.216 -1.090 RESID 36 (N): CB 38.442 38.442 38.361 0.081 RESID 36 (N): H 8.462 8.462 8.813 -0.351 RESID 37 (I): N 121.622 121.622 122.412 -0.790 RESID 37 (I): HA 4.110 4.110 3.809 0.301 RESID 37 (I): C 177.331 177.331 176.562 0.769 RESID 37 (I): CA 62.588 62.588 63.278 -0.690 RESID 37 (I): CB 38.015 38.015 38.071 -0.056 RESID 37 (I): H 7.820 7.820 7.543 0.277 RESID 38 (M): N 118.071 118.071 117.169 0.902 RESID 38 (M): HA 4.174 4.174 4.121 0.053 RESID 38 (M): C 178.456 178.456 177.175 1.281 RESID 38 (M): CA 57.563 57.563 57.914 -0.351 RESID 38 (M): CB 31.533 31.533 32.207 -0.674 RESID 38 (M): H 7.479 7.479 7.601 -0.122 RESID 39 (K): N 117.427 117.427 118.600 -1.173 RESID 39 (K): HA 3.947 3.947 4.169 -0.222 RESID 39 (K): C 177.456 177.456 178.459 -1.003 RESID 39 (K): CA 58.012 58.012 58.105 -0.093 RESID 39 (K): CB 31.773 31.773 33.260 -1.487 RESID 39 (K): H 7.580 7.580 8.093 -0.513 RESID 40 (Y): N 116.049 116.049 118.970 -2.921 RESID 40 (Y): HA 4.530 4.530 4.282 0.248 RESID 40 (Y): C 175.635 175.635 177.930 -2.295 RESID 40 (Y): CA 58.398 58.398 59.331 -0.933 RESID 40 (Y): CB 39.490 39.490 37.003 2.487 RESID 40 (Y): H 7.651 7.651 7.554 0.097 RESID 41 (Q): N 116.626 116.626 119.758 -3.132 RESID 41 (Q): HA 4.333 4.333 3.980 0.353 RESID 41 (Q): C 175.887 175.887 176.869 -0.982 RESID 41 (Q): CA 58.586 58.586 58.395 0.191 RESID 41 (Q): CB 29.047 29.047 27.592 1.455 RESID 41 (Q): H 7.001 7.001 7.777 -0.776 RESID 42 (N): N 114.491 114.491 115.695 -1.204 RESID 42 (N): HA 4.862 4.862 4.719 0.143 RESID 42 (N): C 173.784 173.784 175.293 -1.509 RESID 42 (N): CA 52.532 52.532 54.534 -2.002 RESID 42 (N): CB 38.588 38.588 38.990 -0.402 RESID 42 (N): H 8.281 8.281 7.653 0.628 RESID 43 (D): N 122.981 122.981 122.166 0.815 RESID 43 (D): HA 4.755 4.755 4.720 0.035 RESID 43 (D): C 174.773 174.773 176.118 -1.345 RESID 43 (D): CA 52.607 52.607 53.367 -0.760 RESID 43 (D): CB 41.369 41.369 40.723 0.646 RESID 43 (D): H 7.960 7.960 8.019 -0.059 RESID 44 (K): N 125.893 125.893 126.527 -0.634 RESID 44 (K): HA 3.860 3.860 3.866 -0.006 RESID 44 (K): C 177.796 177.796 178.080 -0.284 RESID 44 (K): CA 59.796 59.796 59.302 0.494 RESID 44 (K): CB 32.536 32.536 32.554 -0.018 RESID 44 (K): H 8.361 8.361 8.092 0.269 RESID 45 (E): N 116.698 116.698 118.471 -1.773 RESID 45 (E): HA 4.067 4.067 4.138 -0.071 RESID 45 (E): C 178.724 178.724 178.915 -0.191 RESID 45 (E): CA 59.455 59.455 59.474 -0.019 RESID 45 (E): CB 29.757 29.757 29.435 0.322 RESID 45 (E): H 8.127 8.127 7.815 0.312 RESID 46 (V): N 117.476 117.476 120.094 -2.618 RESID 46 (V): HA 3.414 3.414 3.682 -0.268 RESID 46 (V): C 177.879 177.879 178.400 -0.521 RESID 46 (V): CA 66.430 66.430 66.027 0.403 RESID 46 (V): CB 32.028 32.028 31.287 0.741 RESID 46 (V): H 7.452 7.452 7.732 -0.280 RESID 47 (M): N 117.027 117.027 119.816 -2.789 RESID 47 (M): HA 4.479 4.479 4.164 0.315 RESID 47 (M): C 179.307 179.307 178.376 0.931 RESID 47 (M): CA 56.809 56.809 57.986 -1.177 RESID 47 (M): CB 30.371 30.371 31.030 -0.659 RESID 47 (M): H 8.542 8.542 7.944 0.598 RESID 48 (D): N 119.811 119.811 119.706 0.105 RESID 48 (D): HA 4.492 4.492 4.420 0.072 RESID 48 (D): C 179.136 179.136 179.373 -0.237 RESID 48 (D): CA 57.571 57.571 57.464 0.107 RESID 48 (D): CB 40.453 40.453 40.777 -0.324 RESID 48 (D): H 8.580 8.580 7.893 0.687 RESID 49 (V): N 118.816 118.816 119.558 -0.742 RESID 49 (V): HA 3.638 3.638 3.782 -0.144 RESID 49 (V): C 177.777 177.777 177.978 -0.201 RESID 49 (V): CA 66.457 66.457 66.185 0.272 RESID 49 (V): CB 31.066 31.066 31.622 -0.556 RESID 49 (V): H 7.319 7.319 7.532 -0.212 RESID 50 (F): N 120.305 120.305 119.999 0.306 RESID 50 (F): HA 4.136 4.136 4.217 -0.081 RESID 50 (F): C 178.505 178.505 178.231 0.274 RESID 50 (F): CA 61.540 61.540 62.119 -0.579 RESID 50 (F): CB 38.309 38.309 38.425 -0.117 RESID 50 (F): H 8.529 8.529 9.296 -0.767 RESID 51 (N): N 117.888 117.888 117.063 0.825 RESID 51 (N): HA 4.415 4.415 4.526 -0.111 RESID 51 (N): C 177.863 177.863 177.137 0.726 RESID 51 (N): CA 56.168 56.168 55.625 0.543 RESID 51 (N): CB 38.309 38.309 38.231 0.078 RESID 51 (N): H 8.886 8.886 8.830 0.056 RESID 52 (K): N 120.120 120.120 121.959 -1.839 RESID 52 (K): HA 4.110 4.110 4.071 0.039 RESID 52 (K): C 179.002 179.002 178.310 0.692 RESID 52 (K): CA 58.974 58.974 59.063 -0.089 RESID 52 (K): CB 32.055 32.055 32.376 -0.321 RESID 52 (K): H 7.760 7.760 7.139 0.621 RESID 53 (I): N 117.988 117.988 120.210 -2.222 RESID 53 (I): HA 3.757 3.757 3.481 0.276 RESID 53 (I): C 177.686 177.686 177.567 0.119 RESID 53 (I): CA 65.041 65.041 64.921 0.120 RESID 53 (I): CB 37.667 37.667 37.736 -0.069 RESID 53 (I): H 8.400 8.400 8.617 -0.217 RESID 54 (S): N 114.267 114.267 113.974 0.293 RESID 54 (S): HA 4.050 4.050 4.329 -0.279 RESID 54 (S): C 175.690 175.690 176.244 -0.554 RESID 54 (S): CA 61.417 61.417 61.137 0.280 RESID 54 (S): CB 62.922 62.922 62.992 -0.070 RESID 54 (S): H 8.042 8.042 7.616 0.426 RESID 55 (Q): N 118.045 118.045 119.999 -1.954 RESID 55 (Q): HA 4.140 4.140 4.062 0.078 RESID 55 (Q): C 177.193 177.193 177.869 -0.676 RESID 55 (Q): CA 57.082 57.082 58.062 -0.980 RESID 55 (Q): CB 28.720 28.720 28.921 -0.201 RESID 55 (Q): H 7.415 7.415 7.541 -0.126 RESID 56 (L): N 118.492 118.492 117.286 1.206 RESID 56 (L): HA 4.033 4.033 4.110 -0.077 RESID 56 (L): C 176.578 176.578 176.688 -0.110 RESID 56 (L): CA 55.905 55.905 56.150 -0.245 RESID 56 (L): CB 42.549 42.549 42.602 -0.053 RESID 56 (L): H 7.732 7.732 7.753 -0.021 RESID 57 (F): N 116.774 116.774 115.936 0.838 RESID 57 (F): HA 4.892 4.892 4.915 -0.023 RESID 57 (F): C 173.125 173.125 173.832 -0.707 RESID 57 (F): CA 55.211 55.211 53.798 1.413 RESID 57 (F): CB 39.023 39.023 37.522 1.501 RESID 57 (F): H 7.629 7.629 7.294 0.335 RESID 58 (P): HA 4.480 4.480 4.366 0.114 RESID 58 (P): C 178.090 178.090 178.532 -0.442 RESID 58 (P): CA 63.972 63.972 64.500 -0.528 RESID 58 (P): CB 30.927 30.927 31.891 -0.964 RESID 59 (G): N 108.335 108.335 105.416 2.919 RESID 59 (G): C 174.930 174.930 174.267 0.663 RESID 59 (G): CA 45.384 45.384 44.231 1.153 RESID 59 (G): H 8.411 8.411 8.388 0.023 RESID 60 (M): N 119.206 119.206 118.689 0.517 RESID 60 (M): HA 4.467 4.467 4.203 0.264 RESID 60 (M): C 176.320 176.320 176.752 -0.432 RESID 60 (M): CA 56.395 56.395 55.745 0.650 RESID 60 (M): CB 32.964 32.964 32.129 0.835 RESID 60 (M): H 8.053 8.053 7.287 0.766 RESID 61 (T): N 111.041 111.041 117.852 -6.811 RESID 61 (T): HA 4.402 4.402 4.174 0.228 RESID 61 (T): C 173.976 173.976 175.680 -1.704 RESID 61 (T): CA 61.233 61.233 62.453 -1.220 RESID 61 (T): CB 70.120 70.120 68.930 1.190 RESID 61 (T): H 7.880 7.880 8.215 -0.335 N HA C CA CB H RESID 3 (E): 0.007 -0.004 -0.074 -0.449 0.943 -0.593 RESID 4 (V): 1.091 -0.118 0.040 1.408 -0.230 0.281 RESID 5 (I): -0.672 -0.037 -0.184 -0.749 -0.307 0.320 RESID 6 (S): -1.402 -0.148 0.364 0.602 -0.240 -0.072 RESID 7 (K): -2.115 0.042 1.107 -0.582 0.161 -0.166 RESID 8 (I): -0.800 -0.017 0.617 1.999 1.079 0.595 RESID 9 (M): -2.902 -0.060 -0.552 -0.293 0.646 0.172 RESID 10 (E): -3.660 0.027 -0.761 -0.743 0.103 -0.708 RESID 11 (N): -0.238 -0.029 -0.347 0.522 1.300 -0.076 RESID 12 (P): ----- 0.187 0.308 -0.137 0.064 ----- RESID 13 (D): -0.355 -0.031 0.142 -0.210 -0.714 -0.221 RESID 14 (V): -0.197 0.091 -0.739 -1.746 0.128 -0.453 RESID 15 (A): -0.474 0.152 1.271 0.525 -0.002 0.615 RESID 16 (M): -3.274 -0.297 0.111 -0.443 -1.071 0.169 RESID 17 (A): -0.369 0.005 -0.418 -0.387 0.239 -0.455 RESID 18 (F): -1.510 -0.152 -1.437 -0.979 0.306 -0.606 RESID 19 (Q): -2.753 -0.275 0.325 0.488 -0.058 -0.192 RESID 20 (N): 0.776 -0.316 0.779 0.301 -1.301 -0.438 RESID 21 (P): ----- -0.179 0.558 -0.709 0.028 ----- RESID 22 (R): -0.212 -0.006 0.306 0.435 1.611 -0.650 RESID 23 (V): -0.754 -0.145 -0.513 -0.690 0.039 -0.541 RESID 24 (Q): -1.278 -0.164 -0.517 0.520 -0.443 -0.250 RESID 25 (A): -2.114 0.023 0.935 0.253 -0.456 -0.604 RESID 26 (A): -1.200 0.554 0.281 0.823 0.548 0.075 RESID 27 (L): -0.453 -0.170 0.630 0.306 -0.927 -0.135 RESID 28 (M): 1.569 0.035 0.327 1.025 0.187 -0.200 RESID 29 (E): -0.780 -0.005 1.541 0.761 0.397 -0.037 RESID 30 (C): 0.511 0.254 -0.233 0.531 -0.650 0.309 RESID 31 (S): -0.724 0.023 -1.079 -0.124 -0.117 0.310 RESID 32 (E): -1.617 0.012 0.296 -0.521 -0.200 -1.186 RESID 33 (N): 1.668 0.079 0.450 -1.214 2.684 -0.318 RESID 34 (P): ----- 0.274 1.064 -0.237 -0.007 ----- RESID 35 (M): 0.281 -0.095 0.798 0.571 0.268 -0.039 RESID 36 (N): -2.599 0.045 -0.983 -1.090 0.081 -0.351 RESID 37 (I): -0.790 0.301 0.769 -0.690 -0.056 0.277 RESID 38 (M): 0.902 0.053 1.281 -0.351 -0.674 -0.122 RESID 39 (K): -1.173 -0.222 -1.003 -0.093 -1.487 -0.513 RESID 40 (Y): -2.921 0.248 -2.295 -0.933 2.487 0.097 RESID 41 (Q): -3.132 0.353 -0.982 0.191 1.455 -0.776 RESID 42 (N): -1.204 0.143 -1.509 -2.002 -0.402 0.628 RESID 43 (D): 0.815 0.035 -1.345 -0.760 0.646 -0.059 RESID 44 (K): -0.634 -0.006 -0.284 0.494 -0.018 0.269 RESID 45 (E): -1.773 -0.071 -0.191 -0.019 0.322 0.312 RESID 46 (V): -2.618 -0.268 -0.521 0.403 0.741 -0.280 RESID 47 (M): -2.789 0.315 0.931 -1.177 -0.659 0.598 RESID 48 (D): 0.105 0.072 -0.237 0.107 -0.324 0.687 RESID 49 (V): -0.742 -0.144 -0.201 0.272 -0.556 -0.212 RESID 50 (F): 0.306 -0.081 0.274 -0.579 -0.117 -0.767 RESID 51 (N): 0.825 -0.111 0.726 0.543 0.078 0.056 RESID 52 (K): -1.839 0.039 0.692 -0.089 -0.321 0.621 RESID 53 (I): -2.222 0.276 0.119 0.120 -0.069 -0.217 RESID 54 (S): 0.293 -0.279 -0.554 0.280 -0.070 0.426 RESID 55 (Q): -1.954 0.078 -0.676 -0.980 -0.201 -0.126 RESID 56 (L): 1.206 -0.077 -0.110 -0.245 -0.053 -0.021 RESID 57 (F): 0.838 -0.023 -0.707 1.413 1.501 0.335 RESID 58 (P): ----- 0.114 -0.442 -0.528 -0.964 ----- RESID 59 (G): 2.919 ----- 0.663 1.153 ----- 0.023 RESID 60 (M): 0.517 0.264 -0.432 0.650 0.835 0.766 RESID 61 (T): -6.811 0.228 -1.704 -1.220 1.190 -0.335 DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 56 Average Difference: 0.973 +/- 1.774 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 59 Average Difference: -0.011 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 60 Average Difference: 0.039 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 60 Average Difference: 0.052 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 59 Average Difference: -0.114 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 56 Average Difference: 0.071 +/- 0.431 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.531 -6.450 RESID 2 (E): HA 3.860 3.860 3.963 -0.103 RESID 2 (E): C 179.259 179.259 178.036 1.223 RESID 2 (E): CA 60.360 60.360 59.166 1.194 RESID 2 (E): CB 28.726 28.726 29.273 -0.547 RESID 2 (E): H 8.756 8.756 8.930 -0.174 RESID 3 (E): N 120.051 120.051 118.839 1.212 RESID 3 (E): HA 4.016 4.016 4.021 -0.005 RESID 3 (E): C 178.863 178.863 178.715 0.148 RESID 3 (E): CA 59.006 59.006 59.401 -0.395 RESID 3 (E): CB 30.365 30.365 29.445 0.920 RESID 3 (E): H 7.722 7.722 8.505 -0.783 RESID 4 (V): N 120.223 120.223 118.420 1.803 RESID 4 (V): HA 3.509 3.509 3.688 -0.179 RESID 4 (V): C 177.687 177.687 178.022 -0.335 RESID 4 (V): CA 66.667 66.667 65.487 1.180 RESID 4 (V): CB 31.541 31.541 31.417 0.124 RESID 4 (V): H 7.815 7.815 7.567 0.248 RESID 5 (I): N 118.475 118.475 120.720 -2.245 RESID 5 (I): HA 3.500 3.500 3.565 -0.065 RESID 5 (I): C 177.638 177.638 178.088 -0.450 RESID 5 (I): CA 64.361 64.361 64.416 -0.055 RESID 5 (I): CB 37.136 37.136 36.052 1.084 RESID 5 (I): H 8.293 8.293 8.199 0.094 RESID 6 (S): N 113.327 113.327 114.693 -1.366 RESID 6 (S): HA 4.034 4.034 4.208 -0.174 RESID 6 (S): C 176.398 176.398 175.246 1.152 RESID 6 (S): CA 61.781 61.781 60.775 1.006 RESID 6 (S): CB 62.770 62.770 62.847 -0.077 RESID 6 (S): H 7.740 7.740 7.750 -0.010 RESID 7 (K): N 119.755 119.755 120.363 -0.608 RESID 7 (K): HA 4.143 4.143 4.098 0.045 RESID 7 (K): C 179.622 179.622 178.675 0.947 RESID 7 (K): CA 58.006 58.006 58.018 -0.012 RESID 7 (K): CB 31.742 31.742 32.041 -0.299 RESID 7 (K): H 7.523 7.523 7.740 -0.217 RESID 8 (I): N 119.544 119.544 121.404 -1.860 RESID 8 (I): HA 3.643 3.643 3.716 -0.073 RESID 8 (I): C 177.510 177.510 177.379 0.131 RESID 8 (I): CA 65.180 65.180 64.069 1.111 RESID 8 (I): CB 37.461 37.461 37.842 -0.381 RESID 8 (I): H 8.132 8.132 7.364 0.768 RESID 9 (M): N 114.616 114.616 118.053 -3.437 RESID 9 (M): HA 4.104 4.104 4.099 0.005 RESID 9 (M): C 177.018 177.018 176.866 0.152 RESID 9 (M): CA 56.601 56.601 57.877 -1.276 RESID 9 (M): CB 31.479 31.479 31.915 -0.436 RESID 9 (M): H 7.835 7.835 7.640 0.195 RESID 10 (E): N 116.206 116.206 119.493 -3.287 RESID 10 (E): HA 4.152 4.152 4.109 0.043 RESID 10 (E): C 176.263 176.263 177.206 -0.943 RESID 10 (E): CA 57.083 57.083 57.854 -0.771 RESID 10 (E): CB 30.010 30.010 29.765 0.245 RESID 10 (E): H 7.318 7.318 7.674 -0.356 RESID 11 (N): N 119.007 119.007 119.344 -0.337 RESID 11 (N): HA 5.141 5.141 5.164 -0.023 RESID 11 (N): C 173.093 173.093 173.441 -0.348 RESID 11 (N): CA 50.709 50.709 50.021 0.688 RESID 11 (N): CB 40.100 40.100 38.902 1.198 RESID 11 (N): H 7.707 7.707 7.729 -0.022 RESID 12 (P): HA 4.283 4.283 4.089 0.194 RESID 12 (P): C 177.932 177.932 177.656 0.276 RESID 12 (P): CA 65.228 65.228 65.183 0.045 RESID 12 (P): CB 32.008 32.008 31.742 0.266 RESID 13 (D): N 116.410 116.410 117.088 -0.678 RESID 13 (D): HA 4.425 4.425 4.500 -0.075 RESID 13 (D): C 178.456 178.456 178.540 -0.084 RESID 13 (D): CA 56.809 56.809 57.216 -0.407 RESID 13 (D): CB 39.939 39.939 40.688 -0.749 RESID 13 (D): H 8.218 8.218 8.454 -0.236 RESID 14 (V): N 120.053 120.053 120.938 -0.885 RESID 14 (V): HA 3.782 3.782 3.850 -0.068 RESID 14 (V): C 177.045 177.045 177.636 -0.591 RESID 14 (V): CA 64.350 64.350 65.814 -1.464 RESID 14 (V): CB 31.761 31.761 31.537 0.224 RESID 14 (V): H 7.722 7.722 8.107 -0.385 RESID 15 (A): N 121.814 121.814 122.786 -0.972 RESID 15 (A): HA 3.922 3.922 3.803 0.119 RESID 15 (A): C 180.315 180.315 179.361 0.954 RESID 15 (A): CA 55.654 55.654 55.271 0.383 RESID 15 (A): CB 18.177 18.177 18.228 -0.051 RESID 15 (A): H 8.245 8.245 7.624 0.621 RESID 16 (M): N 114.438 114.438 115.840 -1.402 RESID 16 (M): HA 4.234 4.234 4.382 -0.148 RESID 16 (M): C 178.930 178.930 178.933 -0.003 RESID 16 (M): CA 58.011 58.011 56.977 1.034 RESID 16 (M): CB 32.027 32.027 32.269 -0.242 RESID 16 (M): H 7.878 7.878 7.777 0.101 RESID 17 (A): N 123.280 123.280 123.832 -0.552 RESID 17 (A): HA 4.178 4.178 4.207 -0.029 RESID 17 (A): C 179.091 179.091 179.772 -0.681 RESID 17 (A): CA 54.563 54.563 54.991 -0.428 RESID 17 (A): CB 18.391 18.391 18.081 0.310 RESID 17 (A): H 7.647 7.647 8.001 -0.354 RESID 18 (F): N 114.808 114.808 116.358 -1.550 RESID 18 (F): HA 4.118 4.118 4.254 -0.136 RESID 18 (F): C 175.169 175.169 176.323 -1.154 RESID 18 (F): CA 59.434 59.434 60.616 -1.182 RESID 18 (F): CB 39.043 39.043 38.731 0.312 RESID 18 (F): H 8.032 8.032 8.735 -0.703 RESID 19 (Q): N 114.221 114.221 116.737 -2.516 RESID 19 (Q): HA 4.067 4.067 4.344 -0.277 RESID 19 (Q): C 175.843 175.843 175.607 0.236 RESID 19 (Q): CA 56.147 56.147 55.506 0.641 RESID 19 (Q): CB 28.620 28.620 28.760 -0.140 RESID 19 (Q): H 7.414 7.414 7.549 -0.135 RESID 20 (N): N 119.994 119.994 119.364 0.630 RESID 20 (N): HA 4.883 4.883 5.191 -0.308 RESID 20 (N): C 174.726 174.726 173.984 0.742 RESID 20 (N): CA 50.601 50.601 50.298 0.303 RESID 20 (N): CB 39.257 39.257 40.631 -1.374 RESID 20 (N): H 7.497 7.497 7.972 -0.475 RESID 21 (P): HA 4.189 4.189 4.340 -0.151 RESID 21 (P): C 178.747 178.747 178.559 0.188 RESID 21 (P): CA 65.046 65.046 65.616 -0.570 RESID 21 (P): CB 32.121 32.121 32.128 -0.007 RESID 22 (R): N 117.899 117.899 118.423 -0.524 RESID 22 (R): HA 4.093 4.093 3.937 0.156 RESID 22 (R): C 178.827 178.827 178.496 0.331 RESID 22 (R): CA 58.986 58.986 59.437 -0.451 RESID 22 (R): CB 30.431 30.431 29.598 0.833 RESID 22 (R): H 8.066 8.066 8.428 -0.362 RESID 23 (V): N 119.694 119.694 119.203 0.491 RESID 23 (V): HA 3.384 3.384 3.555 -0.172 RESID 23 (V): C 177.319 177.319 177.458 -0.139 RESID 23 (V): CA 65.748 65.748 66.015 -0.267 RESID 23 (V): CB 31.521 31.521 31.363 0.158 RESID 23 (V): H 7.199 7.199 7.519 -0.320 RESID 24 (Q): N 117.842 117.842 119.571 -1.729 RESID 24 (Q): HA 3.633 3.633 3.704 -0.071 RESID 24 (Q): C 177.902 177.902 178.123 -0.221 RESID 24 (Q): CA 59.669 59.669 59.228 0.441 RESID 24 (Q): CB 28.020 28.020 28.574 -0.554 RESID 24 (Q): H 7.790 7.790 8.372 -0.582 RESID 25 (A): N 119.267 119.267 120.644 -1.377 RESID 25 (A): HA 4.046 4.046 4.036 0.010 RESID 25 (A): C 179.854 179.854 178.807 1.047 RESID 25 (A): CA 55.046 55.046 54.624 0.422 RESID 25 (A): CB 17.824 17.824 18.254 -0.430 RESID 25 (A): H 7.808 7.808 8.366 -0.558 RESID 26 (A): N 120.738 120.738 122.316 -1.578 RESID 26 (A): HA 3.921 3.921 3.512 0.409 RESID 26 (A): C 179.988 179.988 179.524 0.464 RESID 26 (A): CA 55.199 55.199 54.324 0.875 RESID 26 (A): CB 18.171 18.171 17.995 0.175 RESID 26 (A): H 7.500 7.500 7.275 0.225 RESID 27 (L): N 118.511 118.511 119.078 -0.567 RESID 27 (L): HA 3.913 3.913 4.142 -0.229 RESID 27 (L): C 179.923 179.923 179.006 0.917 RESID 27 (L): CA 58.059 58.059 57.749 0.310 RESID 27 (L): CB 40.928 40.928 41.932 -1.004 RESID 27 (L): H 8.324 8.324 8.310 0.014 RESID 28 (M): N 118.681 118.681 118.517 0.164 RESID 28 (M): HA 4.144 4.144 4.125 0.019 RESID 28 (M): C 179.635 179.635 178.379 1.256 RESID 28 (M): CA 58.734 58.734 57.802 0.932 RESID 28 (M): CB 31.901 31.901 32.486 -0.585 RESID 28 (M): H 8.127 8.127 8.242 -0.115 RESID 29 (E): N 119.813 119.813 118.889 0.924 RESID 29 (E): HA 4.226 4.226 4.194 0.032 RESID 29 (E): C 180.544 180.544 178.799 1.745 RESID 29 (E): CA 59.696 59.696 58.909 0.787 RESID 29 (E): CB 29.677 29.677 29.986 -0.309 RESID 29 (E): H 8.302 8.302 8.280 0.022 RESID 30 (C): N 118.465 118.465 118.021 0.444 RESID 30 (C): HA 4.453 4.453 4.543 -0.090 RESID 30 (C): C 175.357 175.357 176.266 -0.909 RESID 30 (C): CA 62.482 62.482 61.236 1.246 RESID 30 (C): CB 26.790 26.790 28.179 -1.389 RESID 30 (C): H 8.465 8.465 7.982 0.483 RESID 31 (S): N 114.366 114.366 115.546 -1.180 RESID 31 (S): HA 4.174 4.174 4.192 -0.018 RESID 31 (S): C 175.371 175.371 175.954 -0.583 RESID 31 (S): CA 60.932 60.932 61.136 -0.205 RESID 31 (S): CB 62.749 62.749 62.890 -0.141 RESID 31 (S): H 7.859 7.859 7.833 0.026 RESID 32 (E): N 119.996 119.996 120.204 -0.208 RESID 32 (E): HA 4.204 4.204 4.210 -0.006 RESID 32 (E): C 176.983 176.983 176.674 0.309 RESID 32 (E): CA 57.972 57.972 58.329 -0.357 RESID 32 (E): CB 30.077 30.077 30.541 -0.464 RESID 32 (E): H 7.254 7.254 7.970 -0.716 RESID 33 (N): N 113.026 113.026 112.538 0.488 RESID 33 (N): HA 4.973 4.973 4.912 0.061 RESID 33 (N): C 173.504 173.504 173.243 0.261 RESID 33 (N): CA 50.736 50.736 52.645 -1.909 RESID 33 (N): CB 39.485 39.485 38.679 0.806 RESID 33 (N): H 7.370 7.370 7.569 -0.199 RESID 34 (P): HA 4.574 4.574 4.387 0.187 RESID 34 (P): C 178.270 178.270 177.255 1.015 RESID 34 (P): CA 64.827 64.827 64.811 0.016 RESID 34 (P): CB 31.754 31.754 31.997 -0.243 RESID 35 (M): N 115.258 115.258 114.175 1.083 RESID 35 (M): HA 4.330 4.330 4.250 0.080 RESID 35 (M): C 178.569 178.569 177.360 1.209 RESID 35 (M): CA 57.050 57.050 56.380 0.670 RESID 35 (M): CB 31.300 31.300 30.875 0.425 RESID 35 (M): H 7.962 7.962 8.044 -0.082 RESID 36 (N): N 117.357 117.357 118.834 -1.477 RESID 36 (N): HA 4.573 4.573 4.569 0.004 RESID 36 (N): C 176.470 176.470 177.517 -1.047 RESID 36 (N): CA 55.126 55.126 55.954 -0.828 RESID 36 (N): CB 38.442 38.442 37.629 0.813 RESID 36 (N): H 8.462 8.462 8.351 0.111 RESID 37 (I): N 121.622 121.622 122.432 -0.810 RESID 37 (I): HA 4.110 4.110 3.825 0.285 RESID 37 (I): C 177.331 177.331 177.299 0.032 RESID 37 (I): CA 62.588 62.588 63.215 -0.627 RESID 37 (I): CB 38.015 38.015 37.923 0.092 RESID 37 (I): H 7.820 7.820 7.553 0.267 RESID 38 (M): N 118.071 118.071 116.099 1.972 RESID 38 (M): HA 4.174 4.174 4.160 0.014 RESID 38 (M): C 178.456 178.456 177.326 1.130 RESID 38 (M): CA 57.563 57.563 57.044 0.519 RESID 38 (M): CB 31.533 31.533 31.469 0.064 RESID 38 (M): H 7.479 7.479 7.591 -0.112 RESID 39 (K): N 117.427 117.427 118.366 -0.939 RESID 39 (K): HA 3.947 3.947 4.129 -0.182 RESID 39 (K): C 177.456 177.456 178.547 -1.091 RESID 39 (K): CA 58.012 58.012 57.832 0.180 RESID 39 (K): CB 31.773 31.773 33.480 -1.706 RESID 39 (K): H 7.580 7.580 7.715 -0.135 RESID 40 (Y): N 116.049 116.049 118.766 -2.717 RESID 40 (Y): HA 4.530 4.530 4.663 -0.133 RESID 40 (Y): C 175.635 175.635 178.324 -2.689 RESID 40 (Y): CA 58.398 58.398 58.609 -0.211 RESID 40 (Y): CB 39.490 39.490 36.713 2.777 RESID 40 (Y): H 7.651 7.651 7.669 -0.018 RESID 41 (Q): N 116.626 116.626 119.895 -3.269 RESID 41 (Q): HA 4.333 4.333 3.971 0.362 RESID 41 (Q): C 175.887 175.887 176.190 -0.303 RESID 41 (Q): CA 58.586 58.586 58.599 -0.013 RESID 41 (Q): CB 29.047 29.047 27.856 1.191 RESID 41 (Q): H 7.001 7.001 7.773 -0.772 RESID 42 (N): N 114.491 114.491 113.959 0.532 RESID 42 (N): HA 4.862 4.862 4.642 0.220 RESID 42 (N): C 173.784 173.784 175.234 -1.450 RESID 42 (N): CA 52.532 52.532 52.858 -0.326 RESID 42 (N): CB 38.588 38.588 38.935 -0.347 RESID 42 (N): H 8.281 8.281 7.585 0.697 RESID 43 (D): N 122.981 122.981 122.523 0.458 RESID 43 (D): HA 4.755 4.755 4.738 0.017 RESID 43 (D): C 174.773 174.773 176.034 -1.261 RESID 43 (D): CA 52.607 52.607 53.127 -0.520 RESID 43 (D): CB 41.369 41.369 40.937 0.432 RESID 43 (D): H 7.960 7.960 8.205 -0.245 RESID 44 (K): N 125.893 125.893 127.632 -1.739 RESID 44 (K): HA 3.860 3.860 3.897 -0.037 RESID 44 (K): C 177.796 177.796 178.176 -0.380 RESID 44 (K): CA 59.796 59.796 59.410 0.387 RESID 44 (K): CB 32.536 32.536 32.543 -0.007 RESID 44 (K): H 8.361 8.361 8.006 0.355 RESID 45 (E): N 116.698 116.698 118.247 -1.549 RESID 45 (E): HA 4.067 4.067 4.121 -0.054 RESID 45 (E): C 178.724 178.724 178.805 -0.081 RESID 45 (E): CA 59.455 59.455 59.449 0.006 RESID 45 (E): CB 29.757 29.757 29.307 0.450 RESID 45 (E): H 8.127 8.127 7.938 0.189 RESID 46 (V): N 117.476 117.476 119.720 -2.244 RESID 46 (V): HA 3.414 3.414 3.689 -0.275 RESID 46 (V): C 177.879 177.879 178.010 -0.131 RESID 46 (V): CA 66.430 66.430 66.222 0.208 RESID 46 (V): CB 32.028 32.028 31.511 0.517 RESID 46 (V): H 7.452 7.452 7.535 -0.083 RESID 47 (M): N 117.027 117.027 120.062 -3.035 RESID 47 (M): HA 4.479 4.479 4.033 0.446 RESID 47 (M): C 179.307 179.307 178.577 0.730 RESID 47 (M): CA 56.809 56.809 59.989 -3.180 RESID 47 (M): CB 30.371 30.371 32.109 -1.738 RESID 47 (M): H 8.542 8.542 8.238 0.304 RESID 48 (D): N 119.811 119.811 120.279 -0.468 RESID 48 (D): HA 4.492 4.492 4.472 0.020 RESID 48 (D): C 179.136 179.136 179.065 0.071 RESID 48 (D): CA 57.571 57.571 57.853 -0.282 RESID 48 (D): CB 40.453 40.453 40.448 0.005 RESID 48 (D): H 8.580 8.580 8.087 0.493 RESID 49 (V): N 118.816 118.816 120.637 -1.821 RESID 49 (V): HA 3.638 3.638 3.709 -0.071 RESID 49 (V): C 177.777 177.777 177.724 0.053 RESID 49 (V): CA 66.457 66.457 66.771 -0.314 RESID 49 (V): CB 31.066 31.066 32.184 -1.118 RESID 49 (V): H 7.319 7.319 7.592 -0.273 RESID 50 (F): N 120.305 120.305 119.101 1.204 RESID 50 (F): HA 4.136 4.136 4.229 -0.093 RESID 50 (F): C 178.505 178.505 178.054 0.451 RESID 50 (F): CA 61.540 61.540 61.984 -0.444 RESID 50 (F): CB 38.309 38.309 38.608 -0.299 RESID 50 (F): H 8.529 8.529 9.201 -0.672 RESID 51 (N): N 117.888 117.888 117.430 0.458 RESID 51 (N): HA 4.415 4.415 4.571 -0.156 RESID 51 (N): C 177.863 177.863 177.105 0.758 RESID 51 (N): CA 56.168 56.168 55.763 0.405 RESID 51 (N): CB 38.309 38.309 38.555 -0.246 RESID 51 (N): H 8.886 8.886 8.549 0.337 RESID 52 (K): N 120.120 120.120 120.707 -0.587 RESID 52 (K): HA 4.110 4.110 4.043 0.067 RESID 52 (K): C 179.002 179.002 178.428 0.574 RESID 52 (K): CA 58.974 58.974 59.153 -0.179 RESID 52 (K): CB 32.055 32.055 32.373 -0.318 RESID 52 (K): H 7.760 7.760 7.185 0.575 RESID 53 (I): N 117.988 117.988 119.434 -1.446 RESID 53 (I): HA 3.757 3.757 3.607 0.150 RESID 53 (I): C 177.686 177.686 177.522 0.164 RESID 53 (I): CA 65.041 65.041 64.798 0.243 RESID 53 (I): CB 37.667 37.667 37.871 -0.204 RESID 53 (I): H 8.400 8.400 8.589 -0.189 RESID 54 (S): N 114.267 114.267 113.165 1.102 RESID 54 (S): HA 4.050 4.050 4.234 -0.184 RESID 54 (S): C 175.690 175.690 175.836 -0.146 RESID 54 (S): CA 61.417 61.417 60.202 1.215 RESID 54 (S): CB 62.922 62.922 63.052 -0.130 RESID 54 (S): H 8.042 8.042 7.582 0.460 RESID 55 (Q): N 118.045 118.045 118.797 -0.752 RESID 55 (Q): HA 4.140 4.140 4.138 0.002 RESID 55 (Q): C 177.193 177.193 177.238 -0.045 RESID 55 (Q): CA 57.082 57.082 57.786 -0.704 RESID 55 (Q): CB 28.720 28.720 28.986 -0.266 RESID 55 (Q): H 7.415 7.415 7.360 0.055 RESID 56 (L): N 118.492 118.492 116.689 1.803 RESID 56 (L): HA 4.033 4.033 4.175 -0.142 RESID 56 (L): C 176.578 176.578 176.833 -0.255 RESID 56 (L): CA 55.905 55.905 55.828 0.077 RESID 56 (L): CB 42.549 42.549 42.737 -0.188 RESID 56 (L): H 7.732 7.732 7.403 0.329 RESID 57 (F): N 116.774 116.774 115.785 0.989 RESID 57 (F): HA 4.892 4.892 5.003 -0.111 RESID 57 (F): C 173.125 173.125 174.727 -1.602 RESID 57 (F): CA 55.211 55.211 53.777 1.434 RESID 57 (F): CB 39.023 39.023 37.837 1.186 RESID 57 (F): H 7.629 7.629 7.435 0.194 RESID 58 (P): HA 4.480 4.480 4.410 0.070 RESID 58 (P): C 178.090 178.090 176.929 1.161 RESID 58 (P): CA 63.972 63.972 63.777 0.195 RESID 58 (P): CB 30.927 30.927 31.906 -0.979 RESID 59 (G): N 108.335 108.335 106.288 2.047 RESID 59 (G): C 174.930 174.930 173.085 1.845 RESID 59 (G): CA 45.384 45.384 45.651 -0.267 RESID 59 (G): H 8.411 8.411 7.669 0.742 RESID 60 (M): N 119.206 119.206 123.290 -4.084 RESID 60 (M): HA 4.467 4.467 4.522 -0.055 RESID 60 (M): C 176.320 176.320 176.050 0.270 RESID 60 (M): CA 56.395 56.395 56.848 -0.453 RESID 60 (M): CB 32.964 32.964 32.615 0.349 RESID 60 (M): H 8.053 8.053 8.105 -0.052 RESID 61 (T): N 111.041 111.041 116.625 -5.584 RESID 61 (T): HA 4.402 4.402 4.140 0.262 RESID 61 (T): C 173.976 173.976 175.698 -1.722 RESID 61 (T): CA 61.233 61.233 63.407 -2.174 RESID 61 (T): CB 70.120 70.120 68.834 1.286 RESID 61 (T): H 7.880 7.880 8.006 -0.126 N HA C CA CB H RESID 3 (E): 1.212 -0.005 0.148 -0.395 0.920 -0.783 RESID 4 (V): 1.803 -0.179 -0.335 1.180 0.124 0.248 RESID 5 (I): -2.245 -0.065 -0.450 -0.055 1.084 0.094 RESID 6 (S): -1.366 -0.174 1.152 1.006 -0.077 -0.010 RESID 7 (K): -0.608 0.045 0.947 -0.012 -0.299 -0.217 RESID 8 (I): -1.860 -0.073 0.131 1.111 -0.381 0.768 RESID 9 (M): -3.437 0.005 0.152 -1.276 -0.436 0.195 RESID 10 (E): -3.287 0.043 -0.943 -0.771 0.245 -0.356 RESID 11 (N): -0.337 -0.023 -0.348 0.688 1.198 -0.022 RESID 12 (P): ----- 0.194 0.276 0.045 0.266 ----- RESID 13 (D): -0.678 -0.075 -0.084 -0.407 -0.749 -0.236 RESID 14 (V): -0.885 -0.068 -0.591 -1.464 0.224 -0.385 RESID 15 (A): -0.972 0.119 0.954 0.383 -0.051 0.621 RESID 16 (M): -1.402 -0.148 -0.003 1.034 -0.242 0.101 RESID 17 (A): -0.552 -0.029 -0.681 -0.428 0.310 -0.354 RESID 18 (F): -1.550 -0.136 -1.154 -1.182 0.312 -0.703 RESID 19 (Q): -2.516 -0.277 0.236 0.641 -0.140 -0.135 RESID 20 (N): 0.630 -0.308 0.742 0.303 -1.374 -0.475 RESID 21 (P): ----- -0.151 0.188 -0.570 -0.007 ----- RESID 22 (R): -0.524 0.156 0.331 -0.451 0.833 -0.362 RESID 23 (V): 0.491 -0.172 -0.139 -0.267 0.158 -0.320 RESID 24 (Q): -1.729 -0.071 -0.221 0.441 -0.554 -0.582 RESID 25 (A): -1.377 0.010 1.047 0.422 -0.430 -0.558 RESID 26 (A): -1.578 0.409 0.464 0.875 0.175 0.225 RESID 27 (L): -0.567 -0.229 0.917 0.310 -1.004 0.014 RESID 28 (M): 0.164 0.019 1.256 0.932 -0.585 -0.115 RESID 29 (E): 0.924 0.032 1.745 0.787 -0.309 0.022 RESID 30 (C): 0.444 -0.090 -0.909 1.246 -1.389 0.483 RESID 31 (S): -1.180 -0.018 -0.583 -0.205 -0.141 0.026 RESID 32 (E): -0.208 -0.006 0.309 -0.357 -0.464 -0.716 RESID 33 (N): 0.488 0.061 0.261 -1.909 0.806 -0.199 RESID 34 (P): ----- 0.187 1.015 0.016 -0.243 ----- RESID 35 (M): 1.083 0.080 1.209 0.670 0.425 -0.082 RESID 36 (N): -1.477 0.004 -1.047 -0.828 0.813 0.111 RESID 37 (I): -0.810 0.285 0.032 -0.627 0.092 0.267 RESID 38 (M): 1.972 0.014 1.130 0.519 0.064 -0.112 RESID 39 (K): -0.939 -0.182 -1.091 0.180 -1.706 -0.135 RESID 40 (Y): -2.717 -0.133 -2.689 -0.211 2.777 -0.018 RESID 41 (Q): -3.269 0.362 -0.303 -0.013 1.191 -0.772 RESID 42 (N): 0.532 0.220 -1.450 -0.326 -0.347 0.697 RESID 43 (D): 0.458 0.017 -1.261 -0.520 0.432 -0.245 RESID 44 (K): -1.739 -0.037 -0.380 0.387 -0.007 0.355 RESID 45 (E): -1.549 -0.054 -0.081 0.006 0.450 0.189 RESID 46 (V): -2.244 -0.275 -0.131 0.208 0.517 -0.083 RESID 47 (M): -3.035 0.446 0.730 -3.180 -1.738 0.304 RESID 48 (D): -0.468 0.020 0.071 -0.282 0.005 0.493 RESID 49 (V): -1.821 -0.071 0.053 -0.314 -1.118 -0.273 RESID 50 (F): 1.204 -0.093 0.451 -0.444 -0.299 -0.672 RESID 51 (N): 0.458 -0.156 0.758 0.405 -0.246 0.337 RESID 52 (K): -0.587 0.067 0.574 -0.179 -0.318 0.575 RESID 53 (I): -1.446 0.150 0.164 0.243 -0.204 -0.189 RESID 54 (S): 1.102 -0.184 -0.146 1.215 -0.130 0.460 RESID 55 (Q): -0.752 0.002 -0.045 -0.704 -0.266 0.055 RESID 56 (L): 1.803 -0.142 -0.255 0.077 -0.188 0.329 RESID 57 (F): 0.989 -0.111 -1.602 1.434 1.186 0.194 RESID 58 (P): ----- 0.070 1.161 0.195 -0.979 ----- RESID 59 (G): 2.047 ----- 1.845 -0.267 ----- 0.742 RESID 60 (M): -4.084 -0.055 0.270 -0.453 0.349 -0.052 RESID 61 (T): -5.584 0.262 -1.722 -2.174 1.286 -0.126 DATA CS_STAT_INFO N RMS: 1.969 ppm Count: 56 Average Difference: 0.893 +/- 1.770 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 59 Average Difference: 0.010 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 60 Average Difference: -0.055 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.861 ppm Count: 60 Average Difference: 0.035 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 0.772 ppm Count: 59 Average Difference: 0.012 +/- 0.779 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 56 Average Difference: 0.028 +/- 0.390 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.521 -6.440 RESID 2 (E): HA 3.860 3.860 4.063 -0.203 RESID 2 (E): C 179.259 179.259 178.525 0.734 RESID 2 (E): CA 60.360 60.360 59.104 1.256 RESID 2 (E): CB 28.726 28.726 29.054 -0.328 RESID 2 (E): H 8.756 8.756 8.961 -0.205 RESID 3 (E): N 120.051 120.051 118.762 1.289 RESID 3 (E): HA 4.016 4.016 4.023 -0.007 RESID 3 (E): C 178.863 178.863 178.755 0.108 RESID 3 (E): CA 59.006 59.006 59.477 -0.471 RESID 3 (E): CB 30.365 30.365 29.375 0.990 RESID 3 (E): H 7.722 7.722 8.492 -0.770 RESID 4 (V): N 120.223 120.223 119.671 0.552 RESID 4 (V): HA 3.509 3.509 3.705 -0.196 RESID 4 (V): C 177.687 177.687 178.166 -0.479 RESID 4 (V): CA 66.667 66.667 65.669 0.998 RESID 4 (V): CB 31.541 31.541 32.014 -0.473 RESID 4 (V): H 7.815 7.815 7.402 0.413 RESID 5 (I): N 118.475 118.475 119.550 -1.075 RESID 5 (I): HA 3.500 3.500 3.536 -0.036 RESID 5 (I): C 177.638 177.638 177.877 -0.239 RESID 5 (I): CA 64.361 64.361 65.029 -0.668 RESID 5 (I): CB 37.136 37.136 37.341 -0.205 RESID 5 (I): H 8.293 8.293 8.023 0.270 RESID 6 (S): N 113.327 113.327 114.621 -1.294 RESID 6 (S): HA 4.034 4.034 4.160 -0.126 RESID 6 (S): C 176.398 176.398 176.119 0.279 RESID 6 (S): CA 61.781 61.781 61.712 0.069 RESID 6 (S): CB 62.770 62.770 63.083 -0.313 RESID 6 (S): H 7.740 7.740 7.764 -0.024 RESID 7 (K): N 119.755 119.755 122.716 -2.961 RESID 7 (K): HA 4.143 4.143 4.089 0.054 RESID 7 (K): C 179.622 179.622 178.277 1.345 RESID 7 (K): CA 58.006 58.006 58.580 -0.574 RESID 7 (K): CB 31.742 31.742 31.737 0.005 RESID 7 (K): H 7.523 7.523 7.930 -0.407 RESID 8 (I): N 119.544 119.544 120.249 -0.705 RESID 8 (I): HA 3.643 3.643 3.652 -0.009 RESID 8 (I): C 177.510 177.510 177.184 0.326 RESID 8 (I): CA 65.180 65.180 62.952 2.228 RESID 8 (I): CB 37.461 37.461 36.108 1.353 RESID 8 (I): H 8.132 8.132 7.870 0.262 RESID 9 (M): N 114.616 114.616 117.914 -3.298 RESID 9 (M): HA 4.104 4.104 4.144 -0.040 RESID 9 (M): C 177.018 177.018 176.947 0.071 RESID 9 (M): CA 56.601 56.601 57.852 -1.251 RESID 9 (M): CB 31.479 31.479 31.749 -0.270 RESID 9 (M): H 7.835 7.835 7.575 0.260 RESID 10 (E): N 116.206 116.206 118.930 -2.724 RESID 10 (E): HA 4.152 4.152 4.112 0.040 RESID 10 (E): C 176.263 176.263 176.935 -0.672 RESID 10 (E): CA 57.083 57.083 57.027 0.056 RESID 10 (E): CB 30.010 30.010 29.765 0.245 RESID 10 (E): H 7.318 7.318 7.902 -0.584 RESID 11 (N): N 119.007 119.007 117.699 1.308 RESID 11 (N): HA 5.141 5.141 5.044 0.097 RESID 11 (N): C 173.093 173.093 173.064 0.029 RESID 11 (N): CA 50.709 50.709 51.243 -0.534 RESID 11 (N): CB 40.100 40.100 39.216 0.884 RESID 11 (N): H 7.707 7.707 7.787 -0.080 RESID 12 (P): HA 4.283 4.283 4.028 0.255 RESID 12 (P): C 177.932 177.932 177.260 0.672 RESID 12 (P): CA 65.228 65.228 65.481 -0.253 RESID 12 (P): CB 32.008 32.008 31.642 0.366 RESID 13 (D): N 116.410 116.410 117.960 -1.550 RESID 13 (D): HA 4.425 4.425 4.417 0.008 RESID 13 (D): C 178.456 178.456 177.900 0.556 RESID 13 (D): CA 56.809 56.809 57.196 -0.387 RESID 13 (D): CB 39.939 39.939 40.476 -0.537 RESID 13 (D): H 8.218 8.218 8.213 0.005 RESID 14 (V): N 120.053 120.053 120.658 -0.605 RESID 14 (V): HA 3.782 3.782 3.801 -0.019 RESID 14 (V): C 177.045 177.045 177.571 -0.526 RESID 14 (V): CA 64.350 64.350 65.683 -1.333 RESID 14 (V): CB 31.761 31.761 31.365 0.396 RESID 14 (V): H 7.722 7.722 8.107 -0.385 RESID 15 (A): N 121.814 121.814 122.338 -0.524 RESID 15 (A): HA 3.922 3.922 3.778 0.144 RESID 15 (A): C 180.315 180.315 179.175 1.140 RESID 15 (A): CA 55.654 55.654 55.095 0.559 RESID 15 (A): CB 18.177 18.177 18.163 0.014 RESID 15 (A): H 8.245 8.245 7.428 0.817 RESID 16 (M): N 114.438 114.438 117.175 -2.737 RESID 16 (M): HA 4.234 4.234 4.295 -0.061 RESID 16 (M): C 178.930 178.930 178.606 0.324 RESID 16 (M): CA 58.011 58.011 58.161 -0.150 RESID 16 (M): CB 32.027 32.027 32.934 -0.907 RESID 16 (M): H 7.878 7.878 7.725 0.153 RESID 17 (A): N 123.280 123.280 123.435 -0.155 RESID 17 (A): HA 4.178 4.178 4.155 0.023 RESID 17 (A): C 179.091 179.091 179.435 -0.344 RESID 17 (A): CA 54.563 54.563 54.929 -0.366 RESID 17 (A): CB 18.391 18.391 18.169 0.222 RESID 17 (A): H 7.647 7.647 8.152 -0.505 RESID 18 (F): N 114.808 114.808 116.059 -1.251 RESID 18 (F): HA 4.118 4.118 4.303 -0.185 RESID 18 (F): C 175.169 175.169 176.641 -1.472 RESID 18 (F): CA 59.434 59.434 60.164 -0.730 RESID 18 (F): CB 39.043 39.043 38.642 0.401 RESID 18 (F): H 8.032 8.032 8.698 -0.666 RESID 19 (Q): N 114.221 114.221 116.558 -2.337 RESID 19 (Q): HA 4.067 4.067 4.358 -0.291 RESID 19 (Q): C 175.843 175.843 175.661 0.182 RESID 19 (Q): CA 56.147 56.147 55.321 0.826 RESID 19 (Q): CB 28.620 28.620 28.593 0.027 RESID 19 (Q): H 7.414 7.414 7.575 -0.161 RESID 20 (N): N 119.994 119.994 119.785 0.209 RESID 20 (N): HA 4.883 4.883 5.224 -0.341 RESID 20 (N): C 174.726 174.726 174.271 0.455 RESID 20 (N): CA 50.601 50.601 50.400 0.201 RESID 20 (N): CB 39.257 39.257 39.515 -0.258 RESID 20 (N): H 7.497 7.497 7.834 -0.337 RESID 21 (P): HA 4.189 4.189 4.368 -0.179 RESID 21 (P): C 178.747 178.747 178.606 0.141 RESID 21 (P): CA 65.046 65.046 65.673 -0.627 RESID 21 (P): CB 32.121 32.121 32.311 -0.190 RESID 22 (R): N 117.899 117.899 118.279 -0.380 RESID 22 (R): HA 4.093 4.093 4.046 0.047 RESID 22 (R): C 178.827 178.827 178.551 0.276 RESID 22 (R): CA 58.986 58.986 59.572 -0.586 RESID 22 (R): CB 30.431 30.431 29.624 0.807 RESID 22 (R): H 8.066 8.066 8.429 -0.363 RESID 23 (V): N 119.694 119.694 119.218 0.476 RESID 23 (V): HA 3.384 3.384 3.661 -0.277 RESID 23 (V): C 177.319 177.319 177.604 -0.285 RESID 23 (V): CA 65.748 65.748 66.127 -0.379 RESID 23 (V): CB 31.521 31.521 31.338 0.183 RESID 23 (V): H 7.199 7.199 7.566 -0.367 RESID 24 (Q): N 117.842 117.842 119.676 -1.834 RESID 24 (Q): HA 3.633 3.633 3.708 -0.075 RESID 24 (Q): C 177.902 177.902 178.144 -0.242 RESID 24 (Q): CA 59.669 59.669 59.185 0.484 RESID 24 (Q): CB 28.020 28.020 28.590 -0.570 RESID 24 (Q): H 7.790 7.790 8.211 -0.421 RESID 25 (A): N 119.267 119.267 121.090 -1.823 RESID 25 (A): HA 4.046 4.046 4.102 -0.056 RESID 25 (A): C 179.854 179.854 179.079 0.775 RESID 25 (A): CA 55.046 55.046 55.002 0.044 RESID 25 (A): CB 17.824 17.824 17.975 -0.151 RESID 25 (A): H 7.808 7.808 8.480 -0.672 RESID 26 (A): N 120.738 120.738 121.981 -1.243 RESID 26 (A): HA 3.921 3.921 3.421 0.500 RESID 26 (A): C 179.988 179.988 179.751 0.237 RESID 26 (A): CA 55.199 55.199 54.339 0.860 RESID 26 (A): CB 18.171 18.171 17.686 0.485 RESID 26 (A): H 7.500 7.500 7.061 0.439 RESID 27 (L): N 118.511 118.511 119.245 -0.734 RESID 27 (L): HA 3.913 3.913 4.011 -0.098 RESID 27 (L): C 179.923 179.923 179.023 0.900 RESID 27 (L): CA 58.059 58.059 57.841 0.218 RESID 27 (L): CB 40.928 40.928 41.790 -0.862 RESID 27 (L): H 8.324 8.324 8.368 -0.044 RESID 28 (M): N 118.681 118.681 118.280 0.401 RESID 28 (M): HA 4.144 4.144 3.954 0.190 RESID 28 (M): C 179.635 179.635 178.048 1.587 RESID 28 (M): CA 58.734 58.734 59.093 -0.359 RESID 28 (M): CB 31.901 31.901 32.648 -0.747 RESID 28 (M): H 8.127 8.127 8.389 -0.262 RESID 29 (E): N 119.813 119.813 119.751 0.062 RESID 29 (E): HA 4.226 4.226 4.093 0.133 RESID 29 (E): C 180.544 180.544 179.253 1.291 RESID 29 (E): CA 59.696 59.696 59.052 0.644 RESID 29 (E): CB 29.677 29.677 29.529 0.148 RESID 29 (E): H 8.302 8.302 8.313 -0.011 RESID 30 (C): N 118.465 118.465 118.338 0.127 RESID 30 (C): HA 4.453 4.453 4.359 0.094 RESID 30 (C): C 175.357 175.357 175.885 -0.528 RESID 30 (C): CA 62.482 62.482 61.834 0.648 RESID 30 (C): CB 26.790 26.790 27.460 -0.670 RESID 30 (C): H 8.465 8.465 8.488 -0.023 RESID 31 (S): N 114.366 114.366 115.588 -1.222 RESID 31 (S): HA 4.174 4.174 4.213 -0.039 RESID 31 (S): C 175.371 175.371 176.409 -1.038 RESID 31 (S): CA 60.932 60.932 61.325 -0.393 RESID 31 (S): CB 62.749 62.749 62.635 0.114 RESID 31 (S): H 7.859 7.859 7.575 0.284 RESID 32 (E): N 119.996 119.996 121.709 -1.713 RESID 32 (E): HA 4.204 4.204 4.187 0.017 RESID 32 (E): C 176.983 176.983 176.880 0.103 RESID 32 (E): CA 57.972 57.972 58.258 -0.286 RESID 32 (E): CB 30.077 30.077 30.373 -0.296 RESID 32 (E): H 7.254 7.254 8.287 -1.033 RESID 33 (N): N 113.026 113.026 113.216 -0.190 RESID 33 (N): HA 4.973 4.973 4.971 0.002 RESID 33 (N): C 173.504 173.504 173.090 0.414 RESID 33 (N): CA 50.736 50.736 52.667 -1.931 RESID 33 (N): CB 39.485 39.485 38.990 0.495 RESID 33 (N): H 7.370 7.370 8.461 -1.091 RESID 34 (P): HA 4.574 4.574 4.299 0.275 RESID 34 (P): C 178.270 178.270 177.733 0.537 RESID 34 (P): CA 64.827 64.827 65.037 -0.210 RESID 34 (P): CB 31.754 31.754 32.004 -0.250 RESID 35 (M): N 115.258 115.258 113.398 1.860 RESID 35 (M): HA 4.330 4.330 4.399 -0.069 RESID 35 (M): C 178.569 178.569 176.947 1.622 RESID 35 (M): CA 57.050 57.050 57.517 -0.467 RESID 35 (M): CB 31.300 31.300 31.299 0.000 RESID 35 (M): H 7.962 7.962 7.886 0.076 RESID 36 (N): N 117.357 117.357 119.407 -2.050 RESID 36 (N): HA 4.573 4.573 4.562 0.011 RESID 36 (N): C 176.470 176.470 177.407 -0.937 RESID 36 (N): CA 55.126 55.126 55.843 -0.717 RESID 36 (N): CB 38.442 38.442 38.680 -0.238 RESID 36 (N): H 8.462 8.462 8.451 0.011 RESID 37 (I): N 121.622 121.622 122.011 -0.389 RESID 37 (I): HA 4.110 4.110 3.690 0.420 RESID 37 (I): C 177.331 177.331 176.574 0.757 RESID 37 (I): CA 62.588 62.588 63.651 -1.063 RESID 37 (I): CB 38.015 38.015 38.077 -0.062 RESID 37 (I): H 7.820 7.820 7.473 0.347 RESID 38 (M): N 118.071 118.071 116.433 1.638 RESID 38 (M): HA 4.174 4.174 4.125 0.049 RESID 38 (M): C 178.456 178.456 177.428 1.028 RESID 38 (M): CA 57.563 57.563 57.495 0.068 RESID 38 (M): CB 31.533 31.533 31.533 0.000 RESID 38 (M): H 7.479 7.479 7.709 -0.230 RESID 39 (K): N 117.427 117.427 118.641 -1.214 RESID 39 (K): HA 3.947 3.947 4.082 -0.135 RESID 39 (K): C 177.456 177.456 178.670 -1.214 RESID 39 (K): CA 58.012 58.012 58.336 -0.324 RESID 39 (K): CB 31.773 31.773 32.987 -1.214 RESID 39 (K): H 7.580 7.580 7.875 -0.295 RESID 40 (Y): N 116.049 116.049 118.357 -2.308 RESID 40 (Y): HA 4.530 4.530 4.284 0.246 RESID 40 (Y): C 175.635 175.635 177.987 -2.352 RESID 40 (Y): CA 58.398 58.398 59.146 -0.748 RESID 40 (Y): CB 39.490 39.490 36.902 2.588 RESID 40 (Y): H 7.651 7.651 7.589 0.062 RESID 41 (Q): N 116.626 116.626 120.646 -4.020 RESID 41 (Q): HA 4.333 4.333 3.962 0.371 RESID 41 (Q): C 175.887 175.887 176.569 -0.682 RESID 41 (Q): CA 58.586 58.586 58.600 -0.014 RESID 41 (Q): CB 29.047 29.047 27.339 1.708 RESID 41 (Q): H 7.001 7.001 7.808 -0.807 RESID 42 (N): N 114.491 114.491 115.880 -1.389 RESID 42 (N): HA 4.862 4.862 4.602 0.260 RESID 42 (N): C 173.784 173.784 174.963 -1.179 RESID 42 (N): CA 52.532 52.532 53.951 -1.419 RESID 42 (N): CB 38.588 38.588 39.462 -0.874 RESID 42 (N): H 8.281 8.281 7.522 0.759 RESID 43 (D): N 122.981 122.981 122.129 0.852 RESID 43 (D): HA 4.755 4.755 4.750 0.005 RESID 43 (D): C 174.773 174.773 176.114 -1.341 RESID 43 (D): CA 52.607 52.607 53.006 -0.399 RESID 43 (D): CB 41.369 41.369 40.642 0.727 RESID 43 (D): H 7.960 7.960 7.986 -0.026 RESID 44 (K): N 125.893 125.893 127.213 -1.320 RESID 44 (K): HA 3.860 3.860 3.897 -0.037 RESID 44 (K): C 177.796 177.796 178.054 -0.258 RESID 44 (K): CA 59.796 59.796 59.294 0.502 RESID 44 (K): CB 32.536 32.536 32.539 -0.003 RESID 44 (K): H 8.361 8.361 7.981 0.380 RESID 45 (E): N 116.698 116.698 118.233 -1.535 RESID 45 (E): HA 4.067 4.067 4.134 -0.067 RESID 45 (E): C 178.724 178.724 178.729 -0.005 RESID 45 (E): CA 59.455 59.455 59.416 0.039 RESID 45 (E): CB 29.757 29.757 29.337 0.420 RESID 45 (E): H 8.127 8.127 7.924 0.203 RESID 46 (V): N 117.476 117.476 119.788 -2.312 RESID 46 (V): HA 3.414 3.414 3.706 -0.292 RESID 46 (V): C 177.879 177.879 178.009 -0.130 RESID 46 (V): CA 66.430 66.430 66.177 0.254 RESID 46 (V): CB 32.028 32.028 31.469 0.559 RESID 46 (V): H 7.452 7.452 7.594 -0.142 RESID 47 (M): N 117.027 117.027 119.777 -2.750 RESID 47 (M): HA 4.479 4.479 4.010 0.469 RESID 47 (M): C 179.307 179.307 178.350 0.957 RESID 47 (M): CA 56.809 56.809 60.072 -3.263 RESID 47 (M): CB 30.371 30.371 32.037 -1.666 RESID 47 (M): H 8.542 8.542 7.928 0.614 RESID 48 (D): N 119.811 119.811 119.459 0.352 RESID 48 (D): HA 4.492 4.492 4.368 0.124 RESID 48 (D): C 179.136 179.136 179.070 0.066 RESID 48 (D): CA 57.571 57.571 57.854 -0.283 RESID 48 (D): CB 40.453 40.453 40.922 -0.469 RESID 48 (D): H 8.580 8.580 7.877 0.703 RESID 49 (V): N 118.816 118.816 119.613 -0.797 RESID 49 (V): HA 3.638 3.638 3.762 -0.124 RESID 49 (V): C 177.777 177.777 177.701 0.076 RESID 49 (V): CA 66.457 66.457 66.477 -0.020 RESID 49 (V): CB 31.066 31.066 31.712 -0.646 RESID 49 (V): H 7.319 7.319 7.554 -0.235 RESID 50 (F): N 120.305 120.305 119.510 0.795 RESID 50 (F): HA 4.136 4.136 4.122 0.014 RESID 50 (F): C 178.505 178.505 177.898 0.607 RESID 50 (F): CA 61.540 61.540 62.576 -1.036 RESID 50 (F): CB 38.309 38.309 38.602 -0.293 RESID 50 (F): H 8.529 8.529 9.156 -0.627 RESID 51 (N): N 117.888 117.888 117.221 0.667 RESID 51 (N): HA 4.415 4.415 4.546 -0.131 RESID 51 (N): C 177.863 177.863 177.022 0.841 RESID 51 (N): CA 56.168 56.168 55.893 0.275 RESID 51 (N): CB 38.309 38.309 38.473 -0.164 RESID 51 (N): H 8.886 8.886 8.657 0.229 RESID 52 (K): N 120.120 120.120 122.159 -2.039 RESID 52 (K): HA 4.110 4.110 4.101 0.009 RESID 52 (K): C 179.002 179.002 178.366 0.636 RESID 52 (K): CA 58.974 58.974 59.001 -0.027 RESID 52 (K): CB 32.055 32.055 32.526 -0.471 RESID 52 (K): H 7.760 7.760 7.163 0.597 RESID 53 (I): N 117.988 117.988 120.201 -2.213 RESID 53 (I): HA 3.757 3.757 2.772 0.985 RESID 53 (I): C 177.686 177.686 177.043 0.643 RESID 53 (I): CA 65.041 65.041 64.107 0.934 RESID 53 (I): CB 37.667 37.667 37.264 0.404 RESID 53 (I): H 8.400 8.400 8.495 -0.095 RESID 54 (S): N 114.267 114.267 113.819 0.448 RESID 54 (S): HA 4.050 4.050 4.073 -0.023 RESID 54 (S): C 175.690 175.690 176.138 -0.448 RESID 54 (S): CA 61.417 61.417 60.772 0.645 RESID 54 (S): CB 62.922 62.922 63.153 -0.231 RESID 54 (S): H 8.042 8.042 7.486 0.556 RESID 55 (Q): N 118.045 118.045 119.793 -1.748 RESID 55 (Q): HA 4.140 4.140 4.062 0.078 RESID 55 (Q): C 177.193 177.193 177.761 -0.568 RESID 55 (Q): CA 57.082 57.082 58.054 -0.972 RESID 55 (Q): CB 28.720 28.720 29.072 -0.352 RESID 55 (Q): H 7.415 7.415 7.457 -0.042 RESID 56 (L): N 118.492 118.492 117.276 1.216 RESID 56 (L): HA 4.033 4.033 4.330 -0.297 RESID 56 (L): C 176.578 176.578 176.783 -0.205 RESID 56 (L): CA 55.905 55.905 56.211 -0.306 RESID 56 (L): CB 42.549 42.549 43.754 -1.205 RESID 56 (L): H 7.732 7.732 7.767 -0.035 RESID 57 (F): N 116.774 116.774 113.624 3.150 RESID 57 (F): HA 4.892 4.892 4.857 0.035 RESID 57 (F): C 173.125 173.125 173.180 -0.055 RESID 57 (F): CA 55.211 55.211 54.309 0.902 RESID 57 (F): CB 39.023 39.023 39.442 -0.419 RESID 57 (F): H 7.629 7.629 7.429 0.200 RESID 58 (P): HA 4.480 4.480 4.621 -0.141 RESID 58 (P): C 178.090 178.090 176.343 1.747 RESID 58 (P): CA 63.972 63.972 62.716 1.256 RESID 58 (P): CB 30.927 30.927 30.226 0.701 RESID 59 (G): N 108.335 108.335 109.191 -0.856 RESID 59 (G): C 174.930 174.930 173.644 1.286 RESID 59 (G): CA 45.384 45.384 45.845 -0.461 RESID 59 (G): H 8.411 8.411 7.729 0.682 RESID 60 (M): N 119.206 119.206 118.536 0.670 RESID 60 (M): HA 4.467 4.467 4.690 -0.223 RESID 60 (M): C 176.320 176.320 177.115 -0.795 RESID 60 (M): CA 56.395 56.395 55.941 0.454 RESID 60 (M): CB 32.964 32.964 33.298 -0.334 RESID 60 (M): H 8.053 8.053 8.104 -0.051 RESID 61 (T): N 111.041 111.041 116.544 -5.503 RESID 61 (T): HA 4.402 4.402 4.214 0.188 RESID 61 (T): C 173.976 173.976 175.924 -1.948 RESID 61 (T): CA 61.233 61.233 63.065 -1.832 RESID 61 (T): CB 70.120 70.120 68.956 1.164 RESID 61 (T): H 7.880 7.880 8.467 -0.587 N HA C CA CB H RESID 3 (E): 1.289 -0.007 0.108 -0.471 0.990 -0.770 RESID 4 (V): 0.552 -0.196 -0.479 0.998 -0.473 0.413 RESID 5 (I): -1.075 -0.036 -0.239 -0.668 -0.205 0.270 RESID 6 (S): -1.294 -0.126 0.279 0.069 -0.313 -0.024 RESID 7 (K): -2.961 0.054 1.345 -0.574 0.005 -0.407 RESID 8 (I): -0.705 -0.009 0.326 2.228 1.353 0.262 RESID 9 (M): -3.298 -0.040 0.071 -1.251 -0.270 0.260 RESID 10 (E): -2.724 0.040 -0.672 0.056 0.245 -0.584 RESID 11 (N): 1.308 0.097 0.029 -0.534 0.884 -0.080 RESID 12 (P): ----- 0.255 0.672 -0.253 0.366 ----- RESID 13 (D): -1.550 0.008 0.556 -0.387 -0.537 0.005 RESID 14 (V): -0.605 -0.019 -0.526 -1.333 0.396 -0.385 RESID 15 (A): -0.524 0.144 1.140 0.559 0.014 0.817 RESID 16 (M): -2.737 -0.061 0.324 -0.150 -0.907 0.153 RESID 17 (A): -0.155 0.023 -0.344 -0.366 0.222 -0.505 RESID 18 (F): -1.251 -0.185 -1.472 -0.730 0.401 -0.666 RESID 19 (Q): -2.337 -0.291 0.182 0.826 0.027 -0.161 RESID 20 (N): 0.209 -0.341 0.455 0.201 -0.258 -0.337 RESID 21 (P): ----- -0.179 0.141 -0.627 -0.190 ----- RESID 22 (R): -0.380 0.047 0.276 -0.586 0.807 -0.363 RESID 23 (V): 0.476 -0.277 -0.285 -0.379 0.183 -0.367 RESID 24 (Q): -1.834 -0.075 -0.242 0.484 -0.570 -0.421 RESID 25 (A): -1.823 -0.056 0.775 0.044 -0.151 -0.672 RESID 26 (A): -1.243 0.500 0.237 0.860 0.485 0.439 RESID 27 (L): -0.734 -0.098 0.900 0.218 -0.862 -0.044 RESID 28 (M): 0.401 0.190 1.587 -0.359 -0.747 -0.262 RESID 29 (E): 0.062 0.133 1.291 0.644 0.148 -0.011 RESID 30 (C): 0.127 0.094 -0.528 0.648 -0.670 -0.023 RESID 31 (S): -1.222 -0.039 -1.038 -0.393 0.114 0.284 RESID 32 (E): -1.713 0.017 0.103 -0.286 -0.296 -1.033 RESID 33 (N): -0.190 0.002 0.414 -1.931 0.495 -1.091 RESID 34 (P): ----- 0.275 0.537 -0.210 -0.250 ----- RESID 35 (M): 1.860 -0.069 1.622 -0.467 0.000 0.076 RESID 36 (N): -2.050 0.011 -0.937 -0.717 -0.238 0.011 RESID 37 (I): -0.389 0.420 0.757 -1.063 -0.062 0.347 RESID 38 (M): 1.638 0.049 1.028 0.068 0.000 -0.230 RESID 39 (K): -1.214 -0.135 -1.214 -0.324 -1.214 -0.295 RESID 40 (Y): -2.308 0.246 -2.352 -0.748 2.588 0.062 RESID 41 (Q): -4.020 0.371 -0.682 -0.014 1.708 -0.807 RESID 42 (N): -1.389 0.260 -1.179 -1.419 -0.874 0.759 RESID 43 (D): 0.852 0.005 -1.341 -0.399 0.727 -0.026 RESID 44 (K): -1.320 -0.037 -0.258 0.502 -0.003 0.380 RESID 45 (E): -1.535 -0.067 -0.005 0.039 0.420 0.203 RESID 46 (V): -2.312 -0.292 -0.130 0.254 0.559 -0.142 RESID 47 (M): -2.750 0.469 0.957 -3.263 -1.666 0.614 RESID 48 (D): 0.352 0.124 0.066 -0.283 -0.469 0.703 RESID 49 (V): -0.797 -0.124 0.076 -0.020 -0.646 -0.235 RESID 50 (F): 0.795 0.014 0.607 -1.036 -0.293 -0.627 RESID 51 (N): 0.667 -0.131 0.841 0.275 -0.164 0.229 RESID 52 (K): -2.039 0.009 0.636 -0.027 -0.471 0.597 RESID 53 (I): -2.213 0.985 0.643 0.934 0.404 -0.095 RESID 54 (S): 0.448 -0.023 -0.448 0.645 -0.231 0.556 RESID 55 (Q): -1.748 0.078 -0.568 -0.972 -0.352 -0.042 RESID 56 (L): 1.216 -0.297 -0.205 -0.306 -1.205 -0.035 RESID 57 (F): 3.150 0.035 -0.055 0.902 -0.419 0.200 RESID 58 (P): ----- -0.141 1.747 1.256 0.701 ----- RESID 59 (G): -0.856 ----- 1.286 -0.461 ----- 0.682 RESID 60 (M): 0.670 -0.223 -0.795 0.454 -0.334 -0.051 RESID 61 (T): -5.503 0.188 -1.948 -1.832 1.164 -0.587 DATA CS_STAT_INFO N RMS: 1.969 ppm Count: 56 Average Difference: 0.949 +/- 1.741 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 59 Average Difference: -0.023 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 60 Average Difference: -0.080 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 60 Average Difference: 0.174 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.713 ppm Count: 59 Average Difference: 0.004 +/- 0.719 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 56 Average Difference: 0.058 +/- 0.450 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.175 -6.094 RESID 2 (E): HA 3.860 3.860 4.000 -0.140 RESID 2 (E): C 179.259 179.259 178.318 0.941 RESID 2 (E): CA 60.360 60.360 59.188 1.171 RESID 2 (E): CB 28.726 28.726 29.312 -0.586 RESID 2 (E): H 8.756 8.756 8.956 -0.200 RESID 3 (E): N 120.051 120.051 119.604 0.447 RESID 3 (E): HA 4.016 4.016 4.096 -0.080 RESID 3 (E): C 178.863 178.863 178.810 0.053 RESID 3 (E): CA 59.006 59.006 59.491 -0.485 RESID 3 (E): CB 30.365 30.365 29.335 1.030 RESID 3 (E): H 7.722 7.722 8.424 -0.702 RESID 4 (V): N 120.223 120.223 119.899 0.324 RESID 4 (V): HA 3.509 3.509 3.762 -0.253 RESID 4 (V): C 177.687 177.687 178.196 -0.509 RESID 4 (V): CA 66.667 66.667 65.727 0.940 RESID 4 (V): CB 31.541 31.541 31.788 -0.247 RESID 4 (V): H 7.815 7.815 7.452 0.363 RESID 5 (I): N 118.475 118.475 118.900 -0.425 RESID 5 (I): HA 3.500 3.500 3.468 0.032 RESID 5 (I): C 177.638 177.638 177.855 -0.217 RESID 5 (I): CA 64.361 64.361 65.033 -0.672 RESID 5 (I): CB 37.136 37.136 37.157 -0.021 RESID 5 (I): H 8.293 8.293 8.009 0.284 RESID 6 (S): N 113.327 113.327 114.525 -1.198 RESID 6 (S): HA 4.034 4.034 4.174 -0.140 RESID 6 (S): C 176.398 176.398 176.628 -0.230 RESID 6 (S): CA 61.781 61.781 61.228 0.552 RESID 6 (S): CB 62.770 62.770 62.923 -0.153 RESID 6 (S): H 7.740 7.740 7.790 -0.050 RESID 7 (K): N 119.755 119.755 122.415 -2.660 RESID 7 (K): HA 4.143 4.143 4.180 -0.037 RESID 7 (K): C 179.622 179.622 178.818 0.804 RESID 7 (K): CA 58.006 58.006 58.733 -0.727 RESID 7 (K): CB 31.742 31.742 31.908 -0.166 RESID 7 (K): H 7.523 7.523 8.114 -0.591 RESID 8 (I): N 119.544 119.544 120.173 -0.629 RESID 8 (I): HA 3.643 3.643 3.853 -0.210 RESID 8 (I): C 177.510 177.510 177.241 0.269 RESID 8 (I): CA 65.180 65.180 63.027 2.153 RESID 8 (I): CB 37.461 37.461 36.167 1.294 RESID 8 (I): H 8.132 8.132 7.873 0.259 RESID 9 (M): N 114.616 114.616 116.895 -2.279 RESID 9 (M): HA 4.104 4.104 4.187 -0.083 RESID 9 (M): C 177.018 177.018 177.099 -0.081 RESID 9 (M): CA 56.601 56.601 57.800 -1.199 RESID 9 (M): CB 31.479 31.479 31.642 -0.163 RESID 9 (M): H 7.835 7.835 7.451 0.384 RESID 10 (E): N 116.206 116.206 118.154 -1.948 RESID 10 (E): HA 4.152 4.152 4.104 0.048 RESID 10 (E): C 176.263 176.263 176.981 -0.718 RESID 10 (E): CA 57.083 57.083 57.282 -0.200 RESID 10 (E): CB 30.010 30.010 29.829 0.181 RESID 10 (E): H 7.318 7.318 7.875 -0.557 RESID 11 (N): N 119.007 119.007 117.412 1.595 RESID 11 (N): HA 5.141 5.141 5.125 0.016 RESID 11 (N): C 173.093 173.093 173.149 -0.056 RESID 11 (N): CA 50.709 50.709 51.751 -1.042 RESID 11 (N): CB 40.100 40.100 39.402 0.698 RESID 11 (N): H 7.707 7.707 7.955 -0.248 RESID 12 (P): HA 4.283 4.283 4.125 0.158 RESID 12 (P): C 177.932 177.932 177.860 0.072 RESID 12 (P): CA 65.228 65.228 64.987 0.241 RESID 12 (P): CB 32.008 32.008 31.777 0.230 RESID 13 (D): N 116.410 116.410 116.919 -0.509 RESID 13 (D): HA 4.425 4.425 4.442 -0.017 RESID 13 (D): C 178.456 178.456 178.086 0.370 RESID 13 (D): CA 56.809 56.809 57.209 -0.400 RESID 13 (D): CB 39.939 39.939 40.921 -0.982 RESID 13 (D): H 8.218 8.218 8.305 -0.087 RESID 14 (V): N 120.053 120.053 120.115 -0.062 RESID 14 (V): HA 3.782 3.782 3.869 -0.087 RESID 14 (V): C 177.045 177.045 177.932 -0.887 RESID 14 (V): CA 64.350 64.350 65.697 -1.347 RESID 14 (V): CB 31.761 31.761 31.249 0.512 RESID 14 (V): H 7.722 7.722 8.227 -0.505 RESID 15 (A): N 121.814 121.814 122.424 -0.610 RESID 15 (A): HA 3.922 3.922 3.738 0.184 RESID 15 (A): C 180.315 180.315 179.075 1.240 RESID 15 (A): CA 55.654 55.654 55.038 0.616 RESID 15 (A): CB 18.177 18.177 18.198 -0.021 RESID 15 (A): H 8.245 8.245 7.442 0.803 RESID 16 (M): N 114.438 114.438 117.376 -2.938 RESID 16 (M): HA 4.234 4.234 4.395 -0.161 RESID 16 (M): C 178.930 178.930 178.619 0.311 RESID 16 (M): CA 58.011 58.011 58.412 -0.401 RESID 16 (M): CB 32.027 32.027 33.126 -1.099 RESID 16 (M): H 7.878 7.878 7.844 0.034 RESID 17 (A): N 123.280 123.280 123.549 -0.269 RESID 17 (A): HA 4.178 4.178 4.169 0.009 RESID 17 (A): C 179.091 179.091 179.602 -0.511 RESID 17 (A): CA 54.563 54.563 54.971 -0.408 RESID 17 (A): CB 18.391 18.391 17.998 0.393 RESID 17 (A): H 7.647 7.647 8.186 -0.539 RESID 18 (F): N 114.808 114.808 116.638 -1.830 RESID 18 (F): HA 4.118 4.118 4.251 -0.133 RESID 18 (F): C 175.169 175.169 176.793 -1.624 RESID 18 (F): CA 59.434 59.434 60.433 -0.999 RESID 18 (F): CB 39.043 39.043 38.705 0.338 RESID 18 (F): H 8.032 8.032 8.527 -0.495 RESID 19 (Q): N 114.221 114.221 117.133 -2.912 RESID 19 (Q): HA 4.067 4.067 4.339 -0.272 RESID 19 (Q): C 175.843 175.843 175.742 0.101 RESID 19 (Q): CA 56.147 56.147 55.687 0.460 RESID 19 (Q): CB 28.620 28.620 28.479 0.141 RESID 19 (Q): H 7.414 7.414 7.652 -0.238 RESID 20 (N): N 119.994 119.994 118.825 1.169 RESID 20 (N): HA 4.883 4.883 5.180 -0.297 RESID 20 (N): C 174.726 174.726 174.117 0.609 RESID 20 (N): CA 50.601 50.601 50.479 0.122 RESID 20 (N): CB 39.257 39.257 40.762 -1.505 RESID 20 (N): H 7.497 7.497 7.929 -0.432 RESID 21 (P): HA 4.189 4.189 4.461 -0.272 RESID 21 (P): C 178.747 178.747 178.500 0.247 RESID 21 (P): CA 65.046 65.046 65.578 -0.532 RESID 21 (P): CB 32.121 32.121 32.221 -0.100 RESID 22 (R): N 117.899 117.899 118.254 -0.355 RESID 22 (R): HA 4.093 4.093 3.923 0.170 RESID 22 (R): C 178.827 178.827 178.332 0.495 RESID 22 (R): CA 58.986 58.986 59.391 -0.404 RESID 22 (R): CB 30.431 30.431 29.501 0.930 RESID 22 (R): H 8.066 8.066 8.341 -0.275 RESID 23 (V): N 119.694 119.694 119.197 0.497 RESID 23 (V): HA 3.384 3.384 3.632 -0.248 RESID 23 (V): C 177.319 177.319 177.652 -0.333 RESID 23 (V): CA 65.748 65.748 65.997 -0.249 RESID 23 (V): CB 31.521 31.521 30.956 0.565 RESID 23 (V): H 7.199 7.199 7.530 -0.331 RESID 24 (Q): N 117.842 117.842 119.853 -2.011 RESID 24 (Q): HA 3.633 3.633 3.731 -0.098 RESID 24 (Q): C 177.902 177.902 178.150 -0.248 RESID 24 (Q): CA 59.669 59.669 59.216 0.453 RESID 24 (Q): CB 28.020 28.020 28.512 -0.492 RESID 24 (Q): H 7.790 7.790 8.375 -0.585 RESID 25 (A): N 119.267 119.267 120.594 -1.327 RESID 25 (A): HA 4.046 4.046 4.001 0.045 RESID 25 (A): C 179.854 179.854 178.734 1.120 RESID 25 (A): CA 55.046 55.046 54.637 0.409 RESID 25 (A): CB 17.824 17.824 18.176 -0.352 RESID 25 (A): H 7.808 7.808 8.293 -0.485 RESID 26 (A): N 120.738 120.738 122.147 -1.409 RESID 26 (A): HA 3.921 3.921 3.561 0.360 RESID 26 (A): C 179.988 179.988 179.671 0.317 RESID 26 (A): CA 55.199 55.199 54.361 0.838 RESID 26 (A): CB 18.171 18.171 17.656 0.515 RESID 26 (A): H 7.500 7.500 7.345 0.155 RESID 27 (L): N 118.511 118.511 119.088 -0.577 RESID 27 (L): HA 3.913 3.913 4.120 -0.207 RESID 27 (L): C 179.923 179.923 178.955 0.968 RESID 27 (L): CA 58.059 58.059 57.727 0.332 RESID 27 (L): CB 40.928 40.928 41.889 -0.961 RESID 27 (L): H 8.324 8.324 8.108 0.216 RESID 28 (M): N 118.681 118.681 118.797 -0.116 RESID 28 (M): HA 4.144 4.144 4.101 0.043 RESID 28 (M): C 179.635 179.635 178.028 1.607 RESID 28 (M): CA 58.734 58.734 57.812 0.922 RESID 28 (M): CB 31.901 31.901 32.447 -0.546 RESID 28 (M): H 8.127 8.127 8.362 -0.235 RESID 29 (E): N 119.813 119.813 118.270 1.543 RESID 29 (E): HA 4.226 4.226 4.232 -0.006 RESID 29 (E): C 180.544 180.544 179.130 1.414 RESID 29 (E): CA 59.696 59.696 58.635 1.061 RESID 29 (E): CB 29.677 29.677 29.636 0.041 RESID 29 (E): H 8.302 8.302 8.103 0.199 RESID 30 (C): N 118.465 118.465 119.440 -0.975 RESID 30 (C): HA 4.453 4.453 4.472 -0.019 RESID 30 (C): C 175.357 175.357 175.840 -0.483 RESID 30 (C): CA 62.482 62.482 62.282 0.200 RESID 30 (C): CB 26.790 26.790 28.050 -1.260 RESID 30 (C): H 8.465 8.465 7.982 0.483 RESID 31 (S): N 114.366 114.366 113.768 0.598 RESID 31 (S): HA 4.174 4.174 4.184 -0.010 RESID 31 (S): C 175.371 175.371 175.865 -0.494 RESID 31 (S): CA 60.932 60.932 60.915 0.017 RESID 31 (S): CB 62.749 62.749 63.003 -0.254 RESID 31 (S): H 7.859 7.859 7.721 0.138 RESID 32 (E): N 119.996 119.996 119.689 0.307 RESID 32 (E): HA 4.204 4.204 4.287 -0.083 RESID 32 (E): C 176.983 176.983 176.463 0.520 RESID 32 (E): CA 57.972 57.972 57.995 -0.023 RESID 32 (E): CB 30.077 30.077 30.474 -0.397 RESID 32 (E): H 7.254 7.254 8.097 -0.843 RESID 33 (N): N 113.026 113.026 112.691 0.335 RESID 33 (N): HA 4.973 4.973 4.897 0.076 RESID 33 (N): C 173.504 173.504 173.055 0.449 RESID 33 (N): CA 50.736 50.736 51.964 -1.228 RESID 33 (N): CB 39.485 39.485 36.858 2.627 RESID 33 (N): H 7.370 7.370 7.715 -0.345 RESID 34 (P): HA 4.574 4.574 4.402 0.172 RESID 34 (P): C 178.270 178.270 177.229 1.041 RESID 34 (P): CA 64.827 64.827 65.200 -0.373 RESID 34 (P): CB 31.754 31.754 31.847 -0.093 RESID 35 (M): N 115.258 115.258 113.933 1.325 RESID 35 (M): HA 4.330 4.330 4.248 0.082 RESID 35 (M): C 178.569 178.569 177.002 1.567 RESID 35 (M): CA 57.050 57.050 56.770 0.280 RESID 35 (M): CB 31.300 31.300 31.236 0.064 RESID 35 (M): H 7.962 7.962 8.033 -0.071 RESID 36 (N): N 117.357 117.357 117.319 0.038 RESID 36 (N): HA 4.573 4.573 4.383 0.190 RESID 36 (N): C 176.470 176.470 177.081 -0.611 RESID 36 (N): CA 55.126 55.126 55.920 -0.794 RESID 36 (N): CB 38.442 38.442 38.325 0.117 RESID 36 (N): H 8.462 8.462 8.306 0.156 RESID 37 (I): N 121.622 121.622 121.704 -0.082 RESID 37 (I): HA 4.110 4.110 3.959 0.151 RESID 37 (I): C 177.331 177.331 176.283 1.048 RESID 37 (I): CA 62.588 62.588 62.387 0.201 RESID 37 (I): CB 38.015 38.015 38.187 -0.172 RESID 37 (I): H 7.820 7.820 7.485 0.335 RESID 38 (M): N 118.071 118.071 117.132 0.939 RESID 38 (M): HA 4.174 4.174 4.262 -0.088 RESID 38 (M): C 178.456 178.456 176.293 2.163 RESID 38 (M): CA 57.563 57.563 55.766 1.797 RESID 38 (M): CB 31.533 31.533 30.313 1.220 RESID 38 (M): H 7.479 7.479 7.666 -0.187 RESID 39 (K): N 117.427 117.427 117.573 -0.146 RESID 39 (K): HA 3.947 3.947 4.267 -0.320 RESID 39 (K): C 177.456 177.456 177.439 0.017 RESID 39 (K): CA 58.012 58.012 56.824 1.188 RESID 39 (K): CB 31.773 31.773 34.491 -2.718 RESID 39 (K): H 7.580 7.580 7.481 0.099 RESID 40 (Y): N 116.049 116.049 119.268 -3.219 RESID 40 (Y): HA 4.530 4.530 4.721 -0.191 RESID 40 (Y): C 175.635 175.635 178.083 -2.448 RESID 40 (Y): CA 58.398 58.398 58.302 0.096 RESID 40 (Y): CB 39.490 39.490 36.983 2.507 RESID 40 (Y): H 7.651 7.651 7.311 0.340 RESID 41 (Q): N 116.626 116.626 119.900 -3.274 RESID 41 (Q): HA 4.333 4.333 3.966 0.367 RESID 41 (Q): C 175.887 175.887 176.600 -0.713 RESID 41 (Q): CA 58.586 58.586 58.512 0.074 RESID 41 (Q): CB 29.047 29.047 27.265 1.782 RESID 41 (Q): H 7.001 7.001 7.798 -0.797 RESID 42 (N): N 114.491 114.491 113.965 0.526 RESID 42 (N): HA 4.862 4.862 4.570 0.292 RESID 42 (N): C 173.784 173.784 175.361 -1.577 RESID 42 (N): CA 52.532 52.532 53.251 -0.719 RESID 42 (N): CB 38.588 38.588 38.640 -0.052 RESID 42 (N): H 8.281 8.281 7.631 0.650 RESID 43 (D): N 122.981 122.981 122.582 0.399 RESID 43 (D): HA 4.755 4.755 4.708 0.047 RESID 43 (D): C 174.773 174.773 176.117 -1.344 RESID 43 (D): CA 52.607 52.607 53.227 -0.620 RESID 43 (D): CB 41.369 41.369 40.844 0.525 RESID 43 (D): H 7.960 7.960 8.227 -0.267 RESID 44 (K): N 125.893 125.893 127.420 -1.527 RESID 44 (K): HA 3.860 3.860 3.892 -0.032 RESID 44 (K): C 177.796 177.796 178.185 -0.389 RESID 44 (K): CA 59.796 59.796 59.427 0.369 RESID 44 (K): CB 32.536 32.536 32.532 0.004 RESID 44 (K): H 8.361 8.361 8.009 0.352 RESID 45 (E): N 116.698 116.698 118.320 -1.622 RESID 45 (E): HA 4.067 4.067 4.128 -0.061 RESID 45 (E): C 178.724 178.724 178.769 -0.045 RESID 45 (E): CA 59.455 59.455 59.344 0.111 RESID 45 (E): CB 29.757 29.757 29.343 0.414 RESID 45 (E): H 8.127 8.127 7.951 0.176 RESID 46 (V): N 117.476 117.476 119.487 -2.011 RESID 46 (V): HA 3.414 3.414 3.656 -0.242 RESID 46 (V): C 177.879 177.879 178.158 -0.279 RESID 46 (V): CA 66.430 66.430 65.798 0.632 RESID 46 (V): CB 32.028 32.028 31.072 0.956 RESID 46 (V): H 7.452 7.452 7.547 -0.095 RESID 47 (M): N 117.027 117.027 119.965 -2.938 RESID 47 (M): HA 4.479 4.479 4.035 0.444 RESID 47 (M): C 179.307 179.307 178.409 0.898 RESID 47 (M): CA 56.809 56.809 60.161 -3.352 RESID 47 (M): CB 30.371 30.371 32.135 -1.764 RESID 47 (M): H 8.542 8.542 8.099 0.443 RESID 48 (D): N 119.811 119.811 119.323 0.488 RESID 48 (D): HA 4.492 4.492 4.426 0.066 RESID 48 (D): C 179.136 179.136 179.072 0.064 RESID 48 (D): CA 57.571 57.571 57.828 -0.257 RESID 48 (D): CB 40.453 40.453 40.976 -0.523 RESID 48 (D): H 8.580 8.580 7.837 0.743 RESID 49 (V): N 118.816 118.816 119.851 -1.035 RESID 49 (V): HA 3.638 3.638 3.719 -0.081 RESID 49 (V): C 177.777 177.777 177.802 -0.025 RESID 49 (V): CA 66.457 66.457 66.710 -0.253 RESID 49 (V): CB 31.066 31.066 32.143 -1.077 RESID 49 (V): H 7.319 7.319 7.553 -0.234 RESID 50 (F): N 120.305 120.305 118.683 1.622 RESID 50 (F): HA 4.136 4.136 4.192 -0.056 RESID 50 (F): C 178.505 178.505 177.935 0.570 RESID 50 (F): CA 61.540 61.540 61.475 0.065 RESID 50 (F): CB 38.309 38.309 38.623 -0.314 RESID 50 (F): H 8.529 8.529 9.090 -0.561 RESID 51 (N): N 117.888 117.888 117.515 0.373 RESID 51 (N): HA 4.415 4.415 4.570 -0.155 RESID 51 (N): C 177.863 177.863 177.303 0.560 RESID 51 (N): CA 56.168 56.168 55.945 0.223 RESID 51 (N): CB 38.309 38.309 38.695 -0.386 RESID 51 (N): H 8.886 8.886 8.676 0.210 RESID 52 (K): N 120.120 120.120 121.392 -1.272 RESID 52 (K): HA 4.110 4.110 4.232 -0.122 RESID 52 (K): C 179.002 179.002 178.939 0.063 RESID 52 (K): CA 58.974 58.974 59.194 -0.220 RESID 52 (K): CB 32.055 32.055 32.503 -0.448 RESID 52 (K): H 7.760 7.760 7.478 0.282 RESID 53 (I): N 117.988 117.988 119.556 -1.568 RESID 53 (I): HA 3.757 3.757 3.449 0.308 RESID 53 (I): C 177.686 177.686 176.671 1.015 RESID 53 (I): CA 65.041 65.041 64.155 0.886 RESID 53 (I): CB 37.667 37.667 37.430 0.237 RESID 53 (I): H 8.400 8.400 8.490 -0.090 RESID 54 (S): N 114.267 114.267 112.117 2.150 RESID 54 (S): HA 4.050 4.050 4.248 -0.199 RESID 54 (S): C 175.690 175.690 175.788 -0.098 RESID 54 (S): CA 61.417 61.417 60.657 0.760 RESID 54 (S): CB 62.922 62.922 63.896 -0.974 RESID 54 (S): H 8.042 8.042 7.654 0.388 RESID 55 (Q): N 118.045 118.045 119.239 -1.194 RESID 55 (Q): HA 4.140 4.140 4.294 -0.154 RESID 55 (Q): C 177.193 177.193 178.102 -0.909 RESID 55 (Q): CA 57.082 57.082 57.429 -0.347 RESID 55 (Q): CB 28.720 28.720 29.344 -0.624 RESID 55 (Q): H 7.415 7.415 7.583 -0.168 RESID 56 (L): N 118.492 118.492 119.766 -1.274 RESID 56 (L): HA 4.033 4.033 4.242 -0.209 RESID 56 (L): C 176.578 176.578 176.008 0.570 RESID 56 (L): CA 55.905 55.905 56.025 -0.120 RESID 56 (L): CB 42.549 42.549 42.164 0.385 RESID 56 (L): H 7.732 7.732 8.146 -0.414 RESID 57 (F): N 116.774 116.774 117.124 -0.350 RESID 57 (F): HA 4.892 4.892 4.905 -0.013 RESID 57 (F): C 173.125 173.125 173.827 -0.702 RESID 57 (F): CA 55.211 55.211 53.797 1.415 RESID 57 (F): CB 39.023 39.023 38.585 0.438 RESID 57 (F): H 7.629 7.629 7.697 -0.068 RESID 58 (P): HA 4.480 4.480 4.603 -0.123 RESID 58 (P): C 178.090 178.090 177.888 0.202 RESID 58 (P): CA 63.972 63.972 63.811 0.161 RESID 58 (P): CB 30.927 30.927 32.065 -1.138 RESID 59 (G): N 108.335 108.335 110.909 -2.574 RESID 59 (G): C 174.930 174.930 174.899 0.031 RESID 59 (G): CA 45.384 45.384 44.808 0.576 RESID 59 (G): H 8.411 8.411 8.406 0.005 RESID 60 (M): N 119.206 119.206 117.137 2.069 RESID 60 (M): HA 4.467 4.467 4.156 0.311 RESID 60 (M): C 176.320 176.320 176.961 -0.641 RESID 60 (M): CA 56.395 56.395 55.622 0.773 RESID 60 (M): CB 32.964 32.964 31.584 1.380 RESID 60 (M): H 8.053 8.053 7.729 0.324 RESID 61 (T): N 111.041 111.041 116.308 -5.267 RESID 61 (T): HA 4.402 4.402 4.175 0.227 RESID 61 (T): C 173.976 173.976 175.360 -1.384 RESID 61 (T): CA 61.233 61.233 63.568 -2.335 RESID 61 (T): CB 70.120 70.120 69.091 1.029 RESID 61 (T): H 7.880 7.880 8.141 -0.261 N HA C CA CB H RESID 3 (E): 0.447 -0.080 0.053 -0.485 1.030 -0.702 RESID 4 (V): 0.324 -0.253 -0.509 0.940 -0.247 0.363 RESID 5 (I): -0.425 0.032 -0.217 -0.672 -0.021 0.284 RESID 6 (S): -1.198 -0.140 -0.230 0.552 -0.153 -0.050 RESID 7 (K): -2.660 -0.037 0.804 -0.727 -0.166 -0.591 RESID 8 (I): -0.629 -0.210 0.269 2.153 1.294 0.259 RESID 9 (M): -2.279 -0.083 -0.081 -1.199 -0.163 0.384 RESID 10 (E): -1.948 0.048 -0.718 -0.200 0.181 -0.557 RESID 11 (N): 1.595 0.016 -0.056 -1.042 0.698 -0.248 RESID 12 (P): ----- 0.158 0.072 0.241 0.230 ----- RESID 13 (D): -0.509 -0.017 0.370 -0.400 -0.982 -0.087 RESID 14 (V): -0.062 -0.087 -0.887 -1.347 0.512 -0.505 RESID 15 (A): -0.610 0.184 1.240 0.616 -0.021 0.803 RESID 16 (M): -2.938 -0.161 0.311 -0.401 -1.099 0.034 RESID 17 (A): -0.269 0.009 -0.511 -0.408 0.393 -0.539 RESID 18 (F): -1.830 -0.133 -1.624 -0.999 0.338 -0.495 RESID 19 (Q): -2.912 -0.272 0.101 0.460 0.141 -0.238 RESID 20 (N): 1.169 -0.297 0.609 0.122 -1.505 -0.432 RESID 21 (P): ----- -0.272 0.247 -0.532 -0.100 ----- RESID 22 (R): -0.355 0.170 0.495 -0.404 0.930 -0.275 RESID 23 (V): 0.497 -0.248 -0.333 -0.249 0.565 -0.331 RESID 24 (Q): -2.011 -0.098 -0.248 0.453 -0.492 -0.585 RESID 25 (A): -1.327 0.045 1.120 0.409 -0.352 -0.485 RESID 26 (A): -1.409 0.360 0.317 0.838 0.515 0.155 RESID 27 (L): -0.577 -0.207 0.968 0.332 -0.961 0.216 RESID 28 (M): -0.116 0.043 1.607 0.922 -0.546 -0.235 RESID 29 (E): 1.543 -0.006 1.414 1.061 0.041 0.199 RESID 30 (C): -0.975 -0.019 -0.483 0.200 -1.260 0.483 RESID 31 (S): 0.598 -0.010 -0.494 0.017 -0.254 0.138 RESID 32 (E): 0.307 -0.083 0.520 -0.023 -0.397 -0.843 RESID 33 (N): 0.335 0.076 0.449 -1.228 2.627 -0.345 RESID 34 (P): ----- 0.172 1.041 -0.373 -0.093 ----- RESID 35 (M): 1.325 0.082 1.567 0.280 0.064 -0.071 RESID 36 (N): 0.038 0.190 -0.611 -0.794 0.117 0.156 RESID 37 (I): -0.082 0.151 1.048 0.201 -0.172 0.335 RESID 38 (M): 0.939 -0.088 2.163 1.797 1.220 -0.187 RESID 39 (K): -0.146 -0.320 0.017 1.188 -2.718 0.099 RESID 40 (Y): -3.219 -0.191 -2.448 0.096 2.507 0.340 RESID 41 (Q): -3.274 0.367 -0.713 0.074 1.782 -0.797 RESID 42 (N): 0.526 0.292 -1.577 -0.719 -0.052 0.650 RESID 43 (D): 0.399 0.047 -1.344 -0.620 0.525 -0.267 RESID 44 (K): -1.527 -0.032 -0.389 0.369 0.004 0.352 RESID 45 (E): -1.622 -0.061 -0.045 0.111 0.414 0.176 RESID 46 (V): -2.011 -0.242 -0.279 0.632 0.956 -0.095 RESID 47 (M): -2.938 0.444 0.898 -3.352 -1.764 0.443 RESID 48 (D): 0.488 0.066 0.064 -0.257 -0.523 0.743 RESID 49 (V): -1.035 -0.081 -0.025 -0.253 -1.077 -0.234 RESID 50 (F): 1.622 -0.056 0.570 0.065 -0.314 -0.561 RESID 51 (N): 0.373 -0.155 0.560 0.223 -0.386 0.210 RESID 52 (K): -1.272 -0.122 0.063 -0.220 -0.448 0.282 RESID 53 (I): -1.568 0.308 1.015 0.886 0.237 -0.090 RESID 54 (S): 2.150 -0.199 -0.098 0.760 -0.974 0.388 RESID 55 (Q): -1.194 -0.154 -0.909 -0.347 -0.624 -0.168 RESID 56 (L): -1.274 -0.209 0.570 -0.120 0.385 -0.414 RESID 57 (F): -0.350 -0.013 -0.702 1.415 0.438 -0.068 RESID 58 (P): ----- -0.123 0.202 0.161 -1.138 ----- RESID 59 (G): -2.574 ----- 0.031 0.576 ----- 0.005 RESID 60 (M): 2.069 0.311 -0.641 0.773 1.380 0.324 RESID 61 (T): -5.267 0.227 -1.384 -2.335 1.029 -0.261 DATA CS_STAT_INFO N RMS: 1.839 ppm Count: 56 Average Difference: 0.781 +/- 1.680 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 59 Average Difference: 0.019 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 60 Average Difference: -0.069 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 60 Average Difference: -0.006 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 59 Average Difference: -0.016 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 56 Average Difference: 0.056 +/- 0.395 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.624 -6.543 RESID 2 (E): HA 3.860 3.860 4.045 -0.185 RESID 2 (E): C 179.259 179.259 178.697 0.562 RESID 2 (E): CA 60.360 60.360 59.563 0.797 RESID 2 (E): CB 28.726 28.726 29.721 -0.995 RESID 2 (E): H 8.756 8.756 8.754 0.002 RESID 3 (E): N 120.051 120.051 119.798 0.253 RESID 3 (E): HA 4.016 4.016 4.059 -0.043 RESID 3 (E): C 178.863 178.863 178.757 0.106 RESID 3 (E): CA 59.006 59.006 59.639 -0.633 RESID 3 (E): CB 30.365 30.365 29.461 0.904 RESID 3 (E): H 7.722 7.722 8.540 -0.818 RESID 4 (V): N 120.223 120.223 118.457 1.766 RESID 4 (V): HA 3.509 3.509 3.732 -0.223 RESID 4 (V): C 177.687 177.687 178.056 -0.369 RESID 4 (V): CA 66.667 66.667 65.752 0.915 RESID 4 (V): CB 31.541 31.541 31.417 0.124 RESID 4 (V): H 7.815 7.815 7.904 -0.089 RESID 5 (I): N 118.475 118.475 119.604 -1.129 RESID 5 (I): HA 3.500 3.500 3.667 -0.167 RESID 5 (I): C 177.638 177.638 178.304 -0.666 RESID 5 (I): CA 64.361 64.361 64.446 -0.085 RESID 5 (I): CB 37.136 37.136 36.537 0.599 RESID 5 (I): H 8.293 8.293 8.676 -0.383 RESID 6 (S): N 113.327 113.327 114.647 -1.320 RESID 6 (S): HA 4.034 4.034 4.282 -0.248 RESID 6 (S): C 176.398 176.398 176.401 -0.003 RESID 6 (S): CA 61.781 61.781 60.841 0.940 RESID 6 (S): CB 62.770 62.770 62.883 -0.113 RESID 6 (S): H 7.740 7.740 7.878 -0.138 RESID 7 (K): N 119.755 119.755 122.573 -2.818 RESID 7 (K): HA 4.143 4.143 4.153 -0.010 RESID 7 (K): C 179.622 179.622 178.721 0.901 RESID 7 (K): CA 58.006 58.006 58.216 -0.210 RESID 7 (K): CB 31.742 31.742 31.877 -0.135 RESID 7 (K): H 7.523 7.523 7.878 -0.355 RESID 8 (I): N 119.544 119.544 120.229 -0.685 RESID 8 (I): HA 3.643 3.643 3.705 -0.062 RESID 8 (I): C 177.510 177.510 177.340 0.170 RESID 8 (I): CA 65.180 65.180 62.849 2.331 RESID 8 (I): CB 37.461 37.461 36.381 1.080 RESID 8 (I): H 8.132 8.132 7.699 0.433 RESID 9 (M): N 114.616 114.616 116.744 -2.128 RESID 9 (M): HA 4.104 4.104 4.053 0.051 RESID 9 (M): C 177.018 177.018 176.911 0.107 RESID 9 (M): CA 56.601 56.601 57.589 -0.988 RESID 9 (M): CB 31.479 31.479 31.677 -0.198 RESID 9 (M): H 7.835 7.835 7.409 0.426 RESID 10 (E): N 116.206 116.206 117.094 -0.888 RESID 10 (E): HA 4.152 4.152 4.069 0.083 RESID 10 (E): C 176.263 176.263 177.123 -0.860 RESID 10 (E): CA 57.083 57.083 57.471 -0.388 RESID 10 (E): CB 30.010 30.010 29.872 0.138 RESID 10 (E): H 7.318 7.318 7.674 -0.356 RESID 11 (N): N 119.007 119.007 117.974 1.033 RESID 11 (N): HA 5.141 5.141 5.125 0.016 RESID 11 (N): C 173.093 173.093 173.291 -0.198 RESID 11 (N): CA 50.709 50.709 50.643 0.066 RESID 11 (N): CB 40.100 40.100 39.288 0.812 RESID 11 (N): H 7.707 7.707 7.871 -0.164 RESID 12 (P): HA 4.283 4.283 4.068 0.215 RESID 12 (P): C 177.932 177.932 177.846 0.086 RESID 12 (P): CA 65.228 65.228 65.165 0.063 RESID 12 (P): CB 32.008 32.008 31.822 0.186 RESID 13 (D): N 116.410 116.410 118.144 -1.734 RESID 13 (D): HA 4.425 4.425 4.407 0.018 RESID 13 (D): C 178.456 178.456 178.215 0.241 RESID 13 (D): CA 56.809 56.809 57.292 -0.483 RESID 13 (D): CB 39.939 39.939 40.930 -0.991 RESID 13 (D): H 8.218 8.218 8.190 0.028 RESID 14 (V): N 120.053 120.053 120.316 -0.263 RESID 14 (V): HA 3.782 3.782 3.801 -0.019 RESID 14 (V): C 177.045 177.045 177.533 -0.488 RESID 14 (V): CA 64.350 64.350 65.859 -1.509 RESID 14 (V): CB 31.761 31.761 31.471 0.290 RESID 14 (V): H 7.722 7.722 8.158 -0.436 RESID 15 (A): N 121.814 121.814 122.392 -0.578 RESID 15 (A): HA 3.922 3.922 3.782 0.140 RESID 15 (A): C 180.315 180.315 179.271 1.044 RESID 15 (A): CA 55.654 55.654 55.132 0.522 RESID 15 (A): CB 18.177 18.177 18.165 0.012 RESID 15 (A): H 8.245 8.245 7.544 0.701 RESID 16 (M): N 114.438 114.438 117.191 -2.753 RESID 16 (M): HA 4.234 4.234 4.289 -0.055 RESID 16 (M): C 178.930 178.930 178.581 0.349 RESID 16 (M): CA 58.011 58.011 58.171 -0.160 RESID 16 (M): CB 32.027 32.027 32.885 -0.858 RESID 16 (M): H 7.878 7.878 7.809 0.069 RESID 17 (A): N 123.280 123.280 123.538 -0.258 RESID 17 (A): HA 4.178 4.178 4.186 -0.008 RESID 17 (A): C 179.091 179.091 179.675 -0.584 RESID 17 (A): CA 54.563 54.563 54.945 -0.382 RESID 17 (A): CB 18.391 18.391 18.084 0.307 RESID 17 (A): H 7.647 7.647 7.971 -0.324 RESID 18 (F): N 114.808 114.808 116.335 -1.527 RESID 18 (F): HA 4.118 4.118 4.255 -0.137 RESID 18 (F): C 175.169 175.169 176.363 -1.194 RESID 18 (F): CA 59.434 59.434 60.558 -1.124 RESID 18 (F): CB 39.043 39.043 38.741 0.302 RESID 18 (F): H 8.032 8.032 8.646 -0.614 RESID 19 (Q): N 114.221 114.221 116.966 -2.745 RESID 19 (Q): HA 4.067 4.067 4.333 -0.266 RESID 19 (Q): C 175.843 175.843 175.422 0.421 RESID 19 (Q): CA 56.147 56.147 55.480 0.667 RESID 19 (Q): CB 28.620 28.620 28.785 -0.165 RESID 19 (Q): H 7.414 7.414 7.539 -0.125 RESID 20 (N): N 119.994 119.994 119.512 0.482 RESID 20 (N): HA 4.883 4.883 5.209 -0.326 RESID 20 (N): C 174.726 174.726 174.022 0.704 RESID 20 (N): CA 50.601 50.601 50.023 0.578 RESID 20 (N): CB 39.257 39.257 39.130 0.127 RESID 20 (N): H 7.497 7.497 7.861 -0.364 RESID 21 (P): HA 4.189 4.189 4.324 -0.135 RESID 21 (P): C 178.747 178.747 178.544 0.203 RESID 21 (P): CA 65.046 65.046 65.624 -0.577 RESID 21 (P): CB 32.121 32.121 32.305 -0.184 RESID 22 (R): N 117.899 117.899 118.169 -0.270 RESID 22 (R): HA 4.093 4.093 3.945 0.148 RESID 22 (R): C 178.827 178.827 178.519 0.308 RESID 22 (R): CA 58.986 58.986 59.467 -0.481 RESID 22 (R): CB 30.431 30.431 29.575 0.856 RESID 22 (R): H 8.066 8.066 8.366 -0.300 RESID 23 (V): N 119.694 119.694 119.531 0.163 RESID 23 (V): HA 3.384 3.384 3.703 -0.319 RESID 23 (V): C 177.319 177.319 177.775 -0.456 RESID 23 (V): CA 65.748 65.748 66.140 -0.392 RESID 23 (V): CB 31.521 31.521 31.162 0.359 RESID 23 (V): H 7.199 7.199 7.523 -0.324 RESID 24 (Q): N 117.842 117.842 119.596 -1.754 RESID 24 (Q): HA 3.633 3.633 3.748 -0.115 RESID 24 (Q): C 177.902 177.902 178.241 -0.339 RESID 24 (Q): CA 59.669 59.669 58.974 0.695 RESID 24 (Q): CB 28.020 28.020 28.297 -0.276 RESID 24 (Q): H 7.790 7.790 8.337 -0.547 RESID 25 (A): N 119.267 119.267 120.956 -1.689 RESID 25 (A): HA 4.046 4.046 3.990 0.056 RESID 25 (A): C 179.854 179.854 178.727 1.127 RESID 25 (A): CA 55.046 55.046 54.842 0.204 RESID 25 (A): CB 17.824 17.824 18.262 -0.438 RESID 25 (A): H 7.808 7.808 8.315 -0.507 RESID 26 (A): N 120.738 120.738 122.204 -1.466 RESID 26 (A): HA 3.921 3.921 3.762 0.159 RESID 26 (A): C 179.988 179.988 179.891 0.097 RESID 26 (A): CA 55.199 55.199 54.610 0.589 RESID 26 (A): CB 18.171 18.171 18.028 0.143 RESID 26 (A): H 7.500 7.500 7.369 0.131 RESID 27 (L): N 118.511 118.511 119.597 -1.086 RESID 27 (L): HA 3.913 3.913 4.125 -0.212 RESID 27 (L): C 179.923 179.923 178.808 1.115 RESID 27 (L): CA 58.059 58.059 58.127 -0.068 RESID 27 (L): CB 40.928 40.928 41.666 -0.738 RESID 27 (L): H 8.324 8.324 8.429 -0.105 RESID 28 (M): N 118.681 118.681 118.833 -0.152 RESID 28 (M): HA 4.144 4.144 3.976 0.168 RESID 28 (M): C 179.635 179.635 178.365 1.270 RESID 28 (M): CA 58.734 58.734 59.191 -0.456 RESID 28 (M): CB 31.901 31.901 32.581 -0.680 RESID 28 (M): H 8.127 8.127 8.241 -0.114 RESID 29 (E): N 119.813 119.813 118.230 1.583 RESID 29 (E): HA 4.226 4.226 4.217 0.009 RESID 29 (E): C 180.544 180.544 179.239 1.305 RESID 29 (E): CA 59.696 59.696 58.747 0.949 RESID 29 (E): CB 29.677 29.677 29.590 0.087 RESID 29 (E): H 8.302 8.302 8.321 -0.019 RESID 30 (C): N 118.465 118.465 119.701 -1.236 RESID 30 (C): HA 4.453 4.453 4.523 -0.070 RESID 30 (C): C 175.357 175.357 176.122 -0.765 RESID 30 (C): CA 62.482 62.482 61.966 0.516 RESID 30 (C): CB 26.790 26.790 27.117 -0.327 RESID 30 (C): H 8.465 8.465 8.204 0.261 RESID 31 (S): N 114.366 114.366 114.167 0.199 RESID 31 (S): HA 4.174 4.174 4.250 -0.076 RESID 31 (S): C 175.371 175.371 176.272 -0.901 RESID 31 (S): CA 60.932 60.932 61.486 -0.554 RESID 31 (S): CB 62.749 62.749 63.039 -0.290 RESID 31 (S): H 7.859 7.859 7.828 0.031 RESID 32 (E): N 119.996 119.996 119.773 0.223 RESID 32 (E): HA 4.204 4.204 4.282 -0.078 RESID 32 (E): C 176.983 176.983 176.670 0.313 RESID 32 (E): CA 57.972 57.972 57.823 0.149 RESID 32 (E): CB 30.077 30.077 30.528 -0.451 RESID 32 (E): H 7.254 7.254 7.942 -0.688 RESID 33 (N): N 113.026 113.026 113.494 -0.468 RESID 33 (N): HA 4.973 4.973 4.961 0.012 RESID 33 (N): C 173.504 173.504 173.226 0.278 RESID 33 (N): CA 50.736 50.736 52.534 -1.798 RESID 33 (N): CB 39.485 39.485 38.910 0.575 RESID 33 (N): H 7.370 7.370 7.628 -0.258 RESID 34 (P): HA 4.574 4.574 4.394 0.180 RESID 34 (P): C 178.270 178.270 177.550 0.720 RESID 34 (P): CA 64.827 64.827 64.925 -0.098 RESID 34 (P): CB 31.754 31.754 32.075 -0.321 RESID 35 (M): N 115.258 115.258 113.840 1.418 RESID 35 (M): HA 4.330 4.330 4.189 0.141 RESID 35 (M): C 178.569 178.569 176.647 1.922 RESID 35 (M): CA 57.050 57.050 57.768 -0.718 RESID 35 (M): CB 31.300 31.300 31.314 -0.014 RESID 35 (M): H 7.962 7.962 8.101 -0.139 RESID 36 (N): N 117.357 117.357 116.945 0.412 RESID 36 (N): HA 4.573 4.573 4.428 0.145 RESID 36 (N): C 176.470 176.470 177.006 -0.536 RESID 36 (N): CA 55.126 55.126 55.690 -0.564 RESID 36 (N): CB 38.442 38.442 38.268 0.174 RESID 36 (N): H 8.462 8.462 8.048 0.414 RESID 37 (I): N 121.622 121.622 121.116 0.506 RESID 37 (I): HA 4.110 4.110 3.805 0.305 RESID 37 (I): C 177.331 177.331 176.467 0.864 RESID 37 (I): CA 62.588 62.588 61.649 0.939 RESID 37 (I): CB 38.015 38.015 37.805 0.210 RESID 37 (I): H 7.820 7.820 7.276 0.544 RESID 38 (M): N 118.071 118.071 116.961 1.110 RESID 38 (M): HA 4.174 4.174 4.467 -0.293 RESID 38 (M): C 178.456 178.456 175.470 2.986 RESID 38 (M): CA 57.563 57.563 55.593 1.970 RESID 38 (M): CB 31.533 31.533 30.301 1.232 RESID 38 (M): H 7.479 7.479 7.630 -0.151 RESID 39 (K): N 117.427 117.427 116.280 1.147 RESID 39 (K): HA 3.947 3.947 4.226 -0.279 RESID 39 (K): C 177.456 177.456 177.504 -0.048 RESID 39 (K): CA 58.012 58.012 56.337 1.675 RESID 39 (K): CB 31.773 31.773 32.902 -1.129 RESID 39 (K): H 7.580 7.580 7.119 0.461 RESID 40 (Y): N 116.049 116.049 120.874 -4.825 RESID 40 (Y): HA 4.530 4.530 4.757 -0.227 RESID 40 (Y): C 175.635 175.635 178.138 -2.503 RESID 40 (Y): CA 58.398 58.398 58.473 -0.075 RESID 40 (Y): CB 39.490 39.490 37.011 2.479 RESID 40 (Y): H 7.651 7.651 7.257 0.394 RESID 41 (Q): N 116.626 116.626 118.606 -1.980 RESID 41 (Q): HA 4.333 4.333 3.978 0.355 RESID 41 (Q): C 175.887 175.887 176.550 -0.663 RESID 41 (Q): CA 58.586 58.586 58.711 -0.125 RESID 41 (Q): CB 29.047 29.047 28.316 0.731 RESID 41 (Q): H 7.001 7.001 7.711 -0.710 RESID 42 (N): N 114.491 114.491 113.241 1.250 RESID 42 (N): HA 4.862 4.862 4.630 0.232 RESID 42 (N): C 173.784 173.784 175.370 -1.586 RESID 42 (N): CA 52.532 52.532 53.061 -0.529 RESID 42 (N): CB 38.588 38.588 38.813 -0.225 RESID 42 (N): H 8.281 8.281 7.496 0.785 RESID 43 (D): N 122.981 122.981 122.596 0.385 RESID 43 (D): HA 4.755 4.755 4.646 0.109 RESID 43 (D): C 174.773 174.773 176.295 -1.522 RESID 43 (D): CA 52.607 52.607 53.517 -0.910 RESID 43 (D): CB 41.369 41.369 40.946 0.423 RESID 43 (D): H 7.960 7.960 8.135 -0.175 RESID 44 (K): N 125.893 125.893 128.128 -2.235 RESID 44 (K): HA 3.860 3.860 3.885 -0.025 RESID 44 (K): C 177.796 177.796 178.194 -0.398 RESID 44 (K): CA 59.796 59.796 59.296 0.500 RESID 44 (K): CB 32.536 32.536 32.522 0.014 RESID 44 (K): H 8.361 8.361 8.120 0.241 RESID 45 (E): N 116.698 116.698 118.256 -1.558 RESID 45 (E): HA 4.067 4.067 4.153 -0.086 RESID 45 (E): C 178.724 178.724 178.727 -0.003 RESID 45 (E): CA 59.455 59.455 59.339 0.116 RESID 45 (E): CB 29.757 29.757 29.455 0.302 RESID 45 (E): H 8.127 8.127 8.126 0.001 RESID 46 (V): N 117.476 117.476 119.692 -2.216 RESID 46 (V): HA 3.414 3.414 3.752 -0.338 RESID 46 (V): C 177.879 177.879 178.161 -0.282 RESID 46 (V): CA 66.430 66.430 65.759 0.671 RESID 46 (V): CB 32.028 32.028 31.192 0.836 RESID 46 (V): H 7.452 7.452 7.581 -0.129 RESID 47 (M): N 117.027 117.027 120.197 -3.170 RESID 47 (M): HA 4.479 4.479 4.035 0.444 RESID 47 (M): C 179.307 179.307 178.273 1.034 RESID 47 (M): CA 56.809 56.809 60.244 -3.435 RESID 47 (M): CB 30.371 30.371 32.129 -1.758 RESID 47 (M): H 8.542 8.542 8.343 0.199 RESID 48 (D): N 119.811 119.811 119.378 0.433 RESID 48 (D): HA 4.492 4.492 4.409 0.083 RESID 48 (D): C 179.136 179.136 179.075 0.061 RESID 48 (D): CA 57.571 57.571 57.808 -0.237 RESID 48 (D): CB 40.453 40.453 40.873 -0.420 RESID 48 (D): H 8.580 8.580 7.856 0.724 RESID 49 (V): N 118.816 118.816 119.587 -0.771 RESID 49 (V): HA 3.638 3.638 3.774 -0.136 RESID 49 (V): C 177.777 177.777 177.845 -0.068 RESID 49 (V): CA 66.457 66.457 66.509 -0.052 RESID 49 (V): CB 31.066 31.066 31.783 -0.717 RESID 49 (V): H 7.319 7.319 7.522 -0.203 RESID 50 (F): N 120.305 120.305 119.757 0.548 RESID 50 (F): HA 4.136 4.136 4.217 -0.081 RESID 50 (F): C 178.505 178.505 178.156 0.349 RESID 50 (F): CA 61.540 61.540 62.669 -1.129 RESID 50 (F): CB 38.309 38.309 38.673 -0.364 RESID 50 (F): H 8.529 8.529 9.178 -0.649 RESID 51 (N): N 117.888 117.888 117.108 0.780 RESID 51 (N): HA 4.415 4.415 4.486 -0.071 RESID 51 (N): C 177.863 177.863 176.970 0.893 RESID 51 (N): CA 56.168 56.168 55.997 0.171 RESID 51 (N): CB 38.309 38.309 38.643 -0.334 RESID 51 (N): H 8.886 8.886 8.701 0.185 RESID 52 (K): N 120.120 120.120 121.929 -1.809 RESID 52 (K): HA 4.110 4.110 4.064 0.046 RESID 52 (K): C 179.002 179.002 178.253 0.749 RESID 52 (K): CA 58.974 58.974 58.974 -0.000 RESID 52 (K): CB 32.055 32.055 32.400 -0.345 RESID 52 (K): H 7.760 7.760 7.128 0.631 RESID 53 (I): N 117.988 117.988 119.705 -1.717 RESID 53 (I): HA 3.757 3.757 3.498 0.259 RESID 53 (I): C 177.686 177.686 177.720 -0.034 RESID 53 (I): CA 65.041 65.041 64.709 0.332 RESID 53 (I): CB 37.667 37.667 37.743 -0.076 RESID 53 (I): H 8.400 8.400 8.565 -0.165 RESID 54 (S): N 114.267 114.267 113.118 1.149 RESID 54 (S): HA 4.050 4.050 4.252 -0.202 RESID 54 (S): C 175.690 175.690 176.329 -0.639 RESID 54 (S): CA 61.417 61.417 60.493 0.923 RESID 54 (S): CB 62.922 62.922 63.241 -0.319 RESID 54 (S): H 8.042 8.042 7.622 0.420 RESID 55 (Q): N 118.045 118.045 120.105 -2.060 RESID 55 (Q): HA 4.140 4.140 4.084 0.056 RESID 55 (Q): C 177.193 177.193 177.751 -0.558 RESID 55 (Q): CA 57.082 57.082 58.007 -0.925 RESID 55 (Q): CB 28.720 28.720 28.927 -0.207 RESID 55 (Q): H 7.415 7.415 7.406 0.009 RESID 56 (L): N 118.492 118.492 117.667 0.825 RESID 56 (L): HA 4.033 4.033 4.174 -0.141 RESID 56 (L): C 176.578 176.578 176.713 -0.135 RESID 56 (L): CA 55.905 55.905 56.189 -0.284 RESID 56 (L): CB 42.549 42.549 42.484 0.065 RESID 56 (L): H 7.732 7.732 7.825 -0.093 RESID 57 (F): N 116.774 116.774 114.412 2.362 RESID 57 (F): HA 4.892 4.892 5.021 -0.129 RESID 57 (F): C 173.125 173.125 174.065 -0.940 RESID 57 (F): CA 55.211 55.211 53.360 1.851 RESID 57 (F): CB 39.023 39.023 37.853 1.170 RESID 57 (F): H 7.629 7.629 7.228 0.401 RESID 58 (P): HA 4.480 4.480 4.464 0.016 RESID 58 (P): C 178.090 178.090 177.105 0.985 RESID 58 (P): CA 63.972 63.972 64.022 -0.050 RESID 58 (P): CB 30.927 30.927 31.166 -0.239 RESID 59 (G): N 108.335 108.335 105.889 2.446 RESID 59 (G): C 174.930 174.930 173.520 1.410 RESID 59 (G): CA 45.384 45.384 45.102 0.282 RESID 59 (G): H 8.411 8.411 7.717 0.694 RESID 60 (M): N 119.206 119.206 118.582 0.624 RESID 60 (M): HA 4.467 4.467 4.072 0.395 RESID 60 (M): C 176.320 176.320 175.316 1.004 RESID 60 (M): CA 56.395 56.395 55.542 0.853 RESID 60 (M): CB 32.964 32.964 30.211 2.753 RESID 60 (M): H 8.053 8.053 7.911 0.142 RESID 61 (T): N 111.041 111.041 110.748 0.293 RESID 61 (T): HA 4.402 4.402 4.112 0.290 RESID 61 (T): C 173.976 173.976 175.372 -1.396 RESID 61 (T): CA 61.233 61.233 62.565 -1.332 RESID 61 (T): CB 70.120 70.120 68.518 1.602 RESID 61 (T): H 7.880 7.880 8.219 -0.339 N HA C CA CB H RESID 3 (E): 0.253 -0.043 0.106 -0.633 0.904 -0.818 RESID 4 (V): 1.766 -0.223 -0.369 0.915 0.124 -0.089 RESID 5 (I): -1.129 -0.167 -0.666 -0.085 0.599 -0.383 RESID 6 (S): -1.320 -0.248 -0.003 0.940 -0.113 -0.138 RESID 7 (K): -2.818 -0.010 0.901 -0.210 -0.135 -0.355 RESID 8 (I): -0.685 -0.062 0.170 2.331 1.080 0.433 RESID 9 (M): -2.128 0.051 0.107 -0.988 -0.198 0.426 RESID 10 (E): -0.888 0.083 -0.860 -0.388 0.138 -0.356 RESID 11 (N): 1.033 0.016 -0.198 0.066 0.812 -0.164 RESID 12 (P): ----- 0.215 0.086 0.063 0.186 ----- RESID 13 (D): -1.734 0.018 0.241 -0.483 -0.991 0.028 RESID 14 (V): -0.263 -0.019 -0.488 -1.509 0.290 -0.436 RESID 15 (A): -0.578 0.140 1.044 0.522 0.012 0.701 RESID 16 (M): -2.753 -0.055 0.349 -0.160 -0.858 0.069 RESID 17 (A): -0.258 -0.008 -0.584 -0.382 0.307 -0.324 RESID 18 (F): -1.527 -0.137 -1.194 -1.124 0.302 -0.614 RESID 19 (Q): -2.745 -0.266 0.421 0.667 -0.165 -0.125 RESID 20 (N): 0.482 -0.326 0.704 0.578 0.127 -0.364 RESID 21 (P): ----- -0.135 0.203 -0.577 -0.184 ----- RESID 22 (R): -0.270 0.148 0.308 -0.481 0.856 -0.300 RESID 23 (V): 0.163 -0.319 -0.456 -0.392 0.359 -0.324 RESID 24 (Q): -1.754 -0.115 -0.339 0.695 -0.276 -0.547 RESID 25 (A): -1.689 0.056 1.127 0.204 -0.438 -0.507 RESID 26 (A): -1.466 0.159 0.097 0.589 0.143 0.131 RESID 27 (L): -1.086 -0.212 1.115 -0.068 -0.738 -0.105 RESID 28 (M): -0.152 0.168 1.270 -0.456 -0.680 -0.114 RESID 29 (E): 1.583 0.009 1.305 0.949 0.087 -0.019 RESID 30 (C): -1.236 -0.070 -0.765 0.516 -0.327 0.261 RESID 31 (S): 0.199 -0.076 -0.901 -0.554 -0.290 0.031 RESID 32 (E): 0.223 -0.078 0.313 0.149 -0.451 -0.688 RESID 33 (N): -0.468 0.012 0.278 -1.798 0.575 -0.258 RESID 34 (P): ----- 0.180 0.720 -0.098 -0.321 ----- RESID 35 (M): 1.418 0.141 1.922 -0.718 -0.014 -0.139 RESID 36 (N): 0.412 0.145 -0.536 -0.564 0.174 0.414 RESID 37 (I): 0.506 0.305 0.864 0.939 0.210 0.544 RESID 38 (M): 1.110 -0.293 2.986 1.970 1.232 -0.151 RESID 39 (K): 1.147 -0.279 -0.048 1.675 -1.129 0.461 RESID 40 (Y): -4.825 -0.227 -2.503 -0.075 2.479 0.394 RESID 41 (Q): -1.980 0.355 -0.663 -0.125 0.731 -0.710 RESID 42 (N): 1.250 0.232 -1.586 -0.529 -0.225 0.785 RESID 43 (D): 0.385 0.109 -1.522 -0.910 0.423 -0.175 RESID 44 (K): -2.235 -0.025 -0.398 0.500 0.014 0.241 RESID 45 (E): -1.558 -0.086 -0.003 0.116 0.302 0.001 RESID 46 (V): -2.216 -0.338 -0.282 0.671 0.836 -0.129 RESID 47 (M): -3.170 0.444 1.034 -3.435 -1.758 0.199 RESID 48 (D): 0.433 0.083 0.061 -0.237 -0.420 0.724 RESID 49 (V): -0.771 -0.136 -0.068 -0.052 -0.717 -0.203 RESID 50 (F): 0.548 -0.081 0.349 -1.129 -0.364 -0.649 RESID 51 (N): 0.780 -0.071 0.893 0.171 -0.334 0.185 RESID 52 (K): -1.809 0.046 0.749 -0.000 -0.345 0.631 RESID 53 (I): -1.717 0.259 -0.034 0.332 -0.076 -0.165 RESID 54 (S): 1.149 -0.202 -0.639 0.923 -0.319 0.420 RESID 55 (Q): -2.060 0.056 -0.558 -0.925 -0.207 0.009 RESID 56 (L): 0.825 -0.141 -0.135 -0.284 0.065 -0.093 RESID 57 (F): 2.362 -0.129 -0.940 1.851 1.170 0.401 RESID 58 (P): ----- 0.016 0.985 -0.050 -0.239 ----- RESID 59 (G): 2.446 ----- 1.410 0.282 ----- 0.694 RESID 60 (M): 0.624 0.395 1.004 0.853 2.753 0.142 RESID 61 (T): 0.293 0.290 -1.396 -1.332 1.602 -0.339 DATA CS_STAT_INFO N RMS: 1.799 ppm Count: 56 Average Difference: 0.615 +/- 1.705 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 59 Average Difference: 0.011 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 60 Average Difference: -0.092 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 60 Average Difference: 0.008 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 0.777 ppm Count: 59 Average Difference: -0.095 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 56 Average Difference: 0.026 +/- 0.398 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.027 -5.946 RESID 2 (E): HA 3.860 3.860 4.025 -0.165 RESID 2 (E): C 179.259 179.259 178.283 0.976 RESID 2 (E): CA 60.360 60.360 59.516 0.844 RESID 2 (E): CB 28.726 28.726 29.267 -0.541 RESID 2 (E): H 8.756 8.756 9.037 -0.281 RESID 3 (E): N 120.051 120.051 119.325 0.726 RESID 3 (E): HA 4.016 4.016 4.059 -0.043 RESID 3 (E): C 178.863 178.863 179.091 -0.228 RESID 3 (E): CA 59.006 59.006 59.158 -0.152 RESID 3 (E): CB 30.365 30.365 29.197 1.168 RESID 3 (E): H 7.722 7.722 8.407 -0.685 RESID 4 (V): N 120.223 120.223 120.579 -0.356 RESID 4 (V): HA 3.509 3.509 3.738 -0.229 RESID 4 (V): C 177.687 177.687 177.225 0.462 RESID 4 (V): CA 66.667 66.667 65.201 1.466 RESID 4 (V): CB 31.541 31.541 31.734 -0.193 RESID 4 (V): H 7.815 7.815 7.819 -0.004 RESID 5 (I): N 118.475 118.475 118.742 -0.267 RESID 5 (I): HA 3.500 3.500 3.568 -0.068 RESID 5 (I): C 177.638 177.638 177.975 -0.337 RESID 5 (I): CA 64.361 64.361 65.245 -0.884 RESID 5 (I): CB 37.136 37.136 37.351 -0.215 RESID 5 (I): H 8.293 8.293 8.107 0.186 RESID 6 (S): N 113.327 113.327 114.487 -1.160 RESID 6 (S): HA 4.034 4.034 4.203 -0.169 RESID 6 (S): C 176.398 176.398 176.269 0.129 RESID 6 (S): CA 61.781 61.781 61.425 0.356 RESID 6 (S): CB 62.770 62.770 63.056 -0.286 RESID 6 (S): H 7.740 7.740 7.958 -0.218 RESID 7 (K): N 119.755 119.755 121.715 -1.960 RESID 7 (K): HA 4.143 4.143 4.118 0.025 RESID 7 (K): C 179.622 179.622 178.668 0.954 RESID 7 (K): CA 58.006 58.006 58.535 -0.529 RESID 7 (K): CB 31.742 31.742 31.517 0.225 RESID 7 (K): H 7.523 7.523 7.611 -0.088 RESID 8 (I): N 119.544 119.544 120.569 -1.025 RESID 8 (I): HA 3.643 3.643 3.723 -0.080 RESID 8 (I): C 177.510 177.510 177.216 0.294 RESID 8 (I): CA 65.180 65.180 63.151 2.029 RESID 8 (I): CB 37.461 37.461 36.312 1.149 RESID 8 (I): H 8.132 8.132 7.620 0.512 RESID 9 (M): N 114.616 114.616 117.802 -3.186 RESID 9 (M): HA 4.104 4.104 4.183 -0.079 RESID 9 (M): C 177.018 177.018 177.336 -0.318 RESID 9 (M): CA 56.601 56.601 56.628 -0.027 RESID 9 (M): CB 31.479 31.479 31.025 0.454 RESID 9 (M): H 7.835 7.835 7.739 0.096 RESID 10 (E): N 116.206 116.206 118.885 -2.679 RESID 10 (E): HA 4.152 4.152 4.130 0.022 RESID 10 (E): C 176.263 176.263 176.948 -0.685 RESID 10 (E): CA 57.083 57.083 57.428 -0.345 RESID 10 (E): CB 30.010 30.010 30.125 -0.115 RESID 10 (E): H 7.318 7.318 7.936 -0.618 RESID 11 (N): N 119.007 119.007 118.399 0.608 RESID 11 (N): HA 5.141 5.141 5.165 -0.024 RESID 11 (N): C 173.093 173.093 173.210 -0.117 RESID 11 (N): CA 50.709 50.709 50.719 -0.010 RESID 11 (N): CB 40.100 40.100 38.515 1.585 RESID 11 (N): H 7.707 7.707 7.936 -0.229 RESID 12 (P): HA 4.283 4.283 4.121 0.162 RESID 12 (P): C 177.932 177.932 177.398 0.534 RESID 12 (P): CA 65.228 65.228 65.323 -0.095 RESID 12 (P): CB 32.008 32.008 32.041 -0.033 RESID 13 (D): N 116.410 116.410 117.439 -1.029 RESID 13 (D): HA 4.425 4.425 4.492 -0.067 RESID 13 (D): C 178.456 178.456 178.548 -0.092 RESID 13 (D): CA 56.809 56.809 57.126 -0.317 RESID 13 (D): CB 39.939 39.939 40.839 -0.900 RESID 13 (D): H 8.218 8.218 8.522 -0.304 RESID 14 (V): N 120.053 120.053 120.413 -0.360 RESID 14 (V): HA 3.782 3.782 3.780 0.002 RESID 14 (V): C 177.045 177.045 177.467 -0.422 RESID 14 (V): CA 64.350 64.350 65.449 -1.099 RESID 14 (V): CB 31.761 31.761 31.724 0.037 RESID 14 (V): H 7.722 7.722 8.207 -0.485 RESID 15 (A): N 121.814 121.814 122.843 -1.029 RESID 15 (A): HA 3.922 3.922 3.779 0.143 RESID 15 (A): C 180.315 180.315 179.339 0.976 RESID 15 (A): CA 55.654 55.654 55.180 0.474 RESID 15 (A): CB 18.177 18.177 18.270 -0.093 RESID 15 (A): H 8.245 8.245 7.503 0.742 RESID 16 (M): N 114.438 114.438 116.562 -2.124 RESID 16 (M): HA 4.234 4.234 4.349 -0.115 RESID 16 (M): C 178.930 178.930 178.910 0.020 RESID 16 (M): CA 58.011 58.011 56.743 1.268 RESID 16 (M): CB 32.027 32.027 32.187 -0.160 RESID 16 (M): H 7.878 7.878 7.838 0.040 RESID 17 (A): N 123.280 123.280 123.628 -0.348 RESID 17 (A): HA 4.178 4.178 4.226 -0.048 RESID 17 (A): C 179.091 179.091 179.876 -0.785 RESID 17 (A): CA 54.563 54.563 54.976 -0.413 RESID 17 (A): CB 18.391 18.391 18.083 0.308 RESID 17 (A): H 7.647 7.647 7.881 -0.234 RESID 18 (F): N 114.808 114.808 115.922 -1.114 RESID 18 (F): HA 4.118 4.118 4.305 -0.187 RESID 18 (F): C 175.169 175.169 176.654 -1.485 RESID 18 (F): CA 59.434 59.434 60.208 -0.774 RESID 18 (F): CB 39.043 39.043 38.617 0.426 RESID 18 (F): H 8.032 8.032 8.740 -0.708 RESID 19 (Q): N 114.221 114.221 116.462 -2.241 RESID 19 (Q): HA 4.067 4.067 4.353 -0.286 RESID 19 (Q): C 175.843 175.843 175.743 0.100 RESID 19 (Q): CA 56.147 56.147 55.315 0.832 RESID 19 (Q): CB 28.620 28.620 28.648 -0.028 RESID 19 (Q): H 7.414 7.414 7.559 -0.145 RESID 20 (N): N 119.994 119.994 119.719 0.275 RESID 20 (N): HA 4.883 4.883 5.163 -0.280 RESID 20 (N): C 174.726 174.726 174.423 0.303 RESID 20 (N): CA 50.601 50.601 50.638 -0.037 RESID 20 (N): CB 39.257 39.257 40.633 -1.376 RESID 20 (N): H 7.497 7.497 7.910 -0.413 RESID 21 (P): HA 4.189 4.189 4.646 -0.457 RESID 21 (P): C 178.747 178.747 178.740 0.007 RESID 21 (P): CA 65.046 65.046 65.286 -0.240 RESID 21 (P): CB 32.121 32.121 32.535 -0.414 RESID 22 (R): N 117.899 117.899 118.432 -0.533 RESID 22 (R): HA 4.093 4.093 4.084 0.009 RESID 22 (R): C 178.827 178.827 178.512 0.315 RESID 22 (R): CA 58.986 58.986 59.320 -0.334 RESID 22 (R): CB 30.431 30.431 29.332 1.099 RESID 22 (R): H 8.066 8.066 8.494 -0.428 RESID 23 (V): N 119.694 119.694 120.176 -0.482 RESID 23 (V): HA 3.384 3.384 3.455 -0.071 RESID 23 (V): C 177.319 177.319 177.413 -0.094 RESID 23 (V): CA 65.748 65.748 66.391 -0.643 RESID 23 (V): CB 31.521 31.521 31.548 -0.027 RESID 23 (V): H 7.199 7.199 7.596 -0.397 RESID 24 (Q): N 117.842 117.842 118.878 -1.036 RESID 24 (Q): HA 3.633 3.633 3.703 -0.070 RESID 24 (Q): C 177.902 177.902 178.414 -0.512 RESID 24 (Q): CA 59.669 59.669 59.213 0.456 RESID 24 (Q): CB 28.020 28.020 28.343 -0.323 RESID 24 (Q): H 7.790 7.790 7.981 -0.191 RESID 25 (A): N 119.267 119.267 121.100 -1.833 RESID 25 (A): HA 4.046 4.046 4.108 -0.062 RESID 25 (A): C 179.854 179.854 179.153 0.701 RESID 25 (A): CA 55.046 55.046 54.464 0.582 RESID 25 (A): CB 17.824 17.824 18.026 -0.202 RESID 25 (A): H 7.808 7.808 8.055 -0.247 RESID 26 (A): N 120.738 120.738 122.541 -1.803 RESID 26 (A): HA 3.921 3.921 3.723 0.198 RESID 26 (A): C 179.988 179.988 179.462 0.526 RESID 26 (A): CA 55.199 55.199 54.253 0.946 RESID 26 (A): CB 18.171 18.171 18.066 0.105 RESID 26 (A): H 7.500 7.500 7.436 0.064 RESID 27 (L): N 118.511 118.511 119.057 -0.546 RESID 27 (L): HA 3.913 3.913 4.065 -0.152 RESID 27 (L): C 179.923 179.923 179.102 0.821 RESID 27 (L): CA 58.059 58.059 58.214 -0.155 RESID 27 (L): CB 40.928 40.928 41.718 -0.790 RESID 27 (L): H 8.324 8.324 8.467 -0.143 RESID 28 (M): N 118.681 118.681 117.715 0.966 RESID 28 (M): HA 4.144 4.144 4.043 0.101 RESID 28 (M): C 179.635 179.635 178.789 0.846 RESID 28 (M): CA 58.734 58.734 58.001 0.733 RESID 28 (M): CB 31.901 31.901 32.249 -0.348 RESID 28 (M): H 8.127 8.127 8.073 0.054 RESID 29 (E): N 119.813 119.813 119.372 0.441 RESID 29 (E): HA 4.226 4.226 4.124 0.102 RESID 29 (E): C 180.544 180.544 178.873 1.671 RESID 29 (E): CA 59.696 59.696 58.734 0.962 RESID 29 (E): CB 29.677 29.677 29.506 0.171 RESID 29 (E): H 8.302 8.302 8.226 0.076 RESID 30 (C): N 118.465 118.465 118.210 0.255 RESID 30 (C): HA 4.453 4.453 4.142 0.311 RESID 30 (C): C 175.357 175.357 175.678 -0.321 RESID 30 (C): CA 62.482 62.482 62.053 0.429 RESID 30 (C): CB 26.790 26.790 27.088 -0.298 RESID 30 (C): H 8.465 8.465 7.935 0.530 RESID 31 (S): N 114.366 114.366 113.895 0.471 RESID 31 (S): HA 4.174 4.174 4.228 -0.054 RESID 31 (S): C 175.371 175.371 176.204 -0.833 RESID 31 (S): CA 60.932 60.932 61.004 -0.072 RESID 31 (S): CB 62.749 62.749 63.069 -0.320 RESID 31 (S): H 7.859 7.859 7.716 0.143 RESID 32 (E): N 119.996 119.996 119.946 0.050 RESID 32 (E): HA 4.204 4.204 4.250 -0.046 RESID 32 (E): C 176.983 176.983 176.562 0.421 RESID 32 (E): CA 57.972 57.972 58.127 -0.155 RESID 32 (E): CB 30.077 30.077 30.381 -0.304 RESID 32 (E): H 7.254 7.254 8.161 -0.907 RESID 33 (N): N 113.026 113.026 112.491 0.535 RESID 33 (N): HA 4.973 4.973 4.873 0.100 RESID 33 (N): C 173.504 173.504 173.086 0.418 RESID 33 (N): CA 50.736 50.736 52.060 -1.325 RESID 33 (N): CB 39.485 39.485 36.805 2.680 RESID 33 (N): H 7.370 7.370 7.642 -0.272 RESID 34 (P): HA 4.574 4.574 4.241 0.333 RESID 34 (P): C 178.270 178.270 177.539 0.731 RESID 34 (P): CA 64.827 64.827 64.922 -0.095 RESID 34 (P): CB 31.754 31.754 31.852 -0.098 RESID 35 (M): N 115.258 115.258 113.418 1.840 RESID 35 (M): HA 4.330 4.330 4.204 0.126 RESID 35 (M): C 178.569 178.569 177.043 1.526 RESID 35 (M): CA 57.050 57.050 57.332 -0.282 RESID 35 (M): CB 31.300 31.300 31.272 0.028 RESID 35 (M): H 7.962 7.962 7.990 -0.028 RESID 36 (N): N 117.357 117.357 119.065 -1.708 RESID 36 (N): HA 4.573 4.573 4.655 -0.082 RESID 36 (N): C 176.470 176.470 177.855 -1.385 RESID 36 (N): CA 55.126 55.126 56.151 -1.024 RESID 36 (N): CB 38.442 38.442 38.854 -0.412 RESID 36 (N): H 8.462 8.462 7.966 0.496 RESID 37 (I): N 121.622 121.622 121.938 -0.316 RESID 37 (I): HA 4.110 4.110 3.761 0.349 RESID 37 (I): C 177.331 177.331 177.109 0.222 RESID 37 (I): CA 62.588 62.588 63.238 -0.650 RESID 37 (I): CB 38.015 38.015 37.942 0.073 RESID 37 (I): H 7.820 7.820 7.807 0.013 RESID 38 (M): N 118.071 118.071 117.282 0.789 RESID 38 (M): HA 4.174 4.174 4.067 0.107 RESID 38 (M): C 178.456 178.456 177.419 1.037 RESID 38 (M): CA 57.563 57.563 58.344 -0.781 RESID 38 (M): CB 31.533 31.533 32.347 -0.814 RESID 38 (M): H 7.479 7.479 7.647 -0.168 RESID 39 (K): N 117.427 117.427 117.740 -0.313 RESID 39 (K): HA 3.947 3.947 4.238 -0.291 RESID 39 (K): C 177.456 177.456 178.625 -1.169 RESID 39 (K): CA 58.012 58.012 58.202 -0.190 RESID 39 (K): CB 31.773 31.773 33.654 -1.881 RESID 39 (K): H 7.580 7.580 8.087 -0.507 RESID 40 (Y): N 116.049 116.049 119.416 -3.367 RESID 40 (Y): HA 4.530 4.530 4.294 0.236 RESID 40 (Y): C 175.635 175.635 177.892 -2.257 RESID 40 (Y): CA 58.398 58.398 59.529 -1.131 RESID 40 (Y): CB 39.490 39.490 37.132 2.358 RESID 40 (Y): H 7.651 7.651 7.836 -0.185 RESID 41 (Q): N 116.626 116.626 119.646 -3.020 RESID 41 (Q): HA 4.333 4.333 4.038 0.295 RESID 41 (Q): C 175.887 175.887 176.309 -0.422 RESID 41 (Q): CA 58.586 58.586 58.561 0.025 RESID 41 (Q): CB 29.047 29.047 27.696 1.351 RESID 41 (Q): H 7.001 7.001 7.865 -0.864 RESID 42 (N): N 114.491 114.491 115.068 -0.577 RESID 42 (N): HA 4.862 4.862 4.788 0.074 RESID 42 (N): C 173.784 173.784 174.750 -0.966 RESID 42 (N): CA 52.532 52.532 53.541 -1.008 RESID 42 (N): CB 38.588 38.588 39.363 -0.775 RESID 42 (N): H 8.281 8.281 7.538 0.743 RESID 43 (D): N 122.981 122.981 122.337 0.644 RESID 43 (D): HA 4.755 4.755 4.796 -0.041 RESID 43 (D): C 174.773 174.773 176.043 -1.270 RESID 43 (D): CA 52.607 52.607 52.842 -0.235 RESID 43 (D): CB 41.369 41.369 41.017 0.352 RESID 43 (D): H 7.960 7.960 8.252 -0.292 RESID 44 (K): N 125.893 125.893 128.280 -2.387 RESID 44 (K): HA 3.860 3.860 3.935 -0.075 RESID 44 (K): C 177.796 177.796 178.148 -0.352 RESID 44 (K): CA 59.796 59.796 59.121 0.675 RESID 44 (K): CB 32.536 32.536 32.599 -0.063 RESID 44 (K): H 8.361 8.361 8.165 0.196 RESID 45 (E): N 116.698 116.698 118.868 -2.170 RESID 45 (E): HA 4.067 4.067 4.140 -0.073 RESID 45 (E): C 178.724 178.724 178.431 0.293 RESID 45 (E): CA 59.455 59.455 59.604 -0.149 RESID 45 (E): CB 29.757 29.757 29.673 0.084 RESID 45 (E): H 8.127 8.127 8.002 0.125 RESID 46 (V): N 117.476 117.476 119.966 -2.490 RESID 46 (V): HA 3.414 3.414 3.738 -0.324 RESID 46 (V): C 177.879 177.879 178.253 -0.374 RESID 46 (V): CA 66.430 66.430 66.032 0.398 RESID 46 (V): CB 32.028 32.028 31.538 0.490 RESID 46 (V): H 7.452 7.452 7.860 -0.408 RESID 47 (M): N 117.027 117.027 119.811 -2.784 RESID 47 (M): HA 4.479 4.479 4.094 0.385 RESID 47 (M): C 179.307 179.307 178.495 0.812 RESID 47 (M): CA 56.809 56.809 59.869 -3.060 RESID 47 (M): CB 30.371 30.371 32.067 -1.696 RESID 47 (M): H 8.542 8.542 8.479 0.063 RESID 48 (D): N 119.811 119.811 120.438 -0.627 RESID 48 (D): HA 4.492 4.492 4.417 0.075 RESID 48 (D): C 179.136 179.136 179.042 0.094 RESID 48 (D): CA 57.571 57.571 57.500 0.071 RESID 48 (D): CB 40.453 40.453 40.438 0.015 RESID 48 (D): H 8.580 8.580 7.946 0.634 RESID 49 (V): N 118.816 118.816 120.014 -1.198 RESID 49 (V): HA 3.638 3.638 3.841 -0.203 RESID 49 (V): C 177.777 177.777 177.198 0.579 RESID 49 (V): CA 66.457 66.457 65.391 1.066 RESID 49 (V): CB 31.066 31.066 31.732 -0.666 RESID 49 (V): H 7.319 7.319 7.554 -0.235 RESID 50 (F): N 120.305 120.305 119.946 0.359 RESID 50 (F): HA 4.136 4.136 4.255 -0.119 RESID 50 (F): C 178.505 178.505 177.646 0.859 RESID 50 (F): CA 61.540 61.540 62.044 -0.504 RESID 50 (F): CB 38.309 38.309 39.119 -0.810 RESID 50 (F): H 8.529 8.529 8.745 -0.216 RESID 51 (N): N 117.888 117.888 117.308 0.580 RESID 51 (N): HA 4.415 4.415 4.476 -0.061 RESID 51 (N): C 177.863 177.863 177.302 0.561 RESID 51 (N): CA 56.168 56.168 55.957 0.211 RESID 51 (N): CB 38.309 38.309 38.592 -0.283 RESID 51 (N): H 8.886 8.886 8.515 0.371 RESID 52 (K): N 120.120 120.120 121.163 -1.043 RESID 52 (K): HA 4.110 4.110 4.019 0.091 RESID 52 (K): C 179.002 179.002 178.454 0.548 RESID 52 (K): CA 58.974 58.974 59.162 -0.188 RESID 52 (K): CB 32.055 32.055 32.293 -0.238 RESID 52 (K): H 7.760 7.760 7.376 0.384 RESID 53 (I): N 117.988 117.988 119.697 -1.709 RESID 53 (I): HA 3.757 3.757 3.561 0.196 RESID 53 (I): C 177.686 177.686 177.669 0.017 RESID 53 (I): CA 65.041 65.041 64.751 0.290 RESID 53 (I): CB 37.667 37.667 37.751 -0.083 RESID 53 (I): H 8.400 8.400 8.206 0.194 RESID 54 (S): N 114.267 114.267 113.414 0.853 RESID 54 (S): HA 4.050 4.050 4.185 -0.135 RESID 54 (S): C 175.690 175.690 176.060 -0.370 RESID 54 (S): CA 61.417 61.417 60.514 0.903 RESID 54 (S): CB 62.922 62.922 62.986 -0.064 RESID 54 (S): H 8.042 8.042 7.499 0.543 RESID 55 (Q): N 118.045 118.045 119.619 -1.574 RESID 55 (Q): HA 4.140 4.140 4.089 0.051 RESID 55 (Q): C 177.193 177.193 177.354 -0.161 RESID 55 (Q): CA 57.082 57.082 58.248 -1.166 RESID 55 (Q): CB 28.720 28.720 28.654 0.066 RESID 55 (Q): H 7.415 7.415 7.230 0.185 RESID 56 (L): N 118.492 118.492 116.903 1.589 RESID 56 (L): HA 4.033 4.033 4.203 -0.170 RESID 56 (L): C 176.578 176.578 176.910 -0.332 RESID 56 (L): CA 55.905 55.905 55.457 0.448 RESID 56 (L): CB 42.549 42.549 42.357 0.192 RESID 56 (L): H 7.732 7.732 7.647 0.085 RESID 57 (F): N 116.774 116.774 115.247 1.527 RESID 57 (F): HA 4.892 4.892 5.006 -0.114 RESID 57 (F): C 173.125 173.125 174.389 -1.264 RESID 57 (F): CA 55.211 55.211 53.799 1.412 RESID 57 (F): CB 39.023 39.023 37.650 1.373 RESID 57 (F): H 7.629 7.629 7.291 0.338 RESID 58 (P): HA 4.480 4.480 4.448 0.032 RESID 58 (P): C 178.090 178.090 178.130 -0.040 RESID 58 (P): CA 63.972 63.972 64.408 -0.436 RESID 58 (P): CB 30.927 30.927 31.890 -0.963 RESID 59 (G): N 108.335 108.335 106.552 1.783 RESID 59 (G): C 174.930 174.930 174.352 0.578 RESID 59 (G): CA 45.384 45.384 44.671 0.713 RESID 59 (G): H 8.411 8.411 8.348 0.063 RESID 60 (M): N 119.206 119.206 117.676 1.530 RESID 60 (M): HA 4.467 4.467 4.211 0.256 RESID 60 (M): C 176.320 176.320 175.962 0.358 RESID 60 (M): CA 56.395 56.395 55.285 1.110 RESID 60 (M): CB 32.964 32.964 30.481 2.483 RESID 60 (M): H 8.053 8.053 7.785 0.268 RESID 61 (T): N 111.041 111.041 116.537 -5.496 RESID 61 (T): HA 4.402 4.402 4.360 0.042 RESID 61 (T): C 173.976 173.976 175.538 -1.562 RESID 61 (T): CA 61.233 61.233 61.686 -0.453 RESID 61 (T): CB 70.120 70.120 69.589 0.531 RESID 61 (T): H 7.880 7.880 7.995 -0.115 N HA C CA CB H RESID 3 (E): 0.726 -0.043 -0.228 -0.152 1.168 -0.685 RESID 4 (V): -0.356 -0.229 0.462 1.466 -0.193 -0.004 RESID 5 (I): -0.267 -0.068 -0.337 -0.884 -0.215 0.186 RESID 6 (S): -1.160 -0.169 0.129 0.356 -0.286 -0.218 RESID 7 (K): -1.960 0.025 0.954 -0.529 0.225 -0.088 RESID 8 (I): -1.025 -0.080 0.294 2.029 1.149 0.512 RESID 9 (M): -3.186 -0.079 -0.318 -0.027 0.454 0.096 RESID 10 (E): -2.679 0.022 -0.685 -0.345 -0.115 -0.618 RESID 11 (N): 0.608 -0.024 -0.117 -0.010 1.585 -0.229 RESID 12 (P): ----- 0.162 0.534 -0.095 -0.033 ----- RESID 13 (D): -1.029 -0.067 -0.092 -0.317 -0.900 -0.304 RESID 14 (V): -0.360 0.002 -0.422 -1.099 0.037 -0.485 RESID 15 (A): -1.029 0.143 0.976 0.474 -0.093 0.742 RESID 16 (M): -2.124 -0.115 0.020 1.268 -0.160 0.040 RESID 17 (A): -0.348 -0.048 -0.785 -0.413 0.308 -0.234 RESID 18 (F): -1.114 -0.187 -1.485 -0.774 0.426 -0.708 RESID 19 (Q): -2.241 -0.286 0.100 0.832 -0.028 -0.145 RESID 20 (N): 0.275 -0.280 0.303 -0.037 -1.376 -0.413 RESID 21 (P): ----- -0.457 0.007 -0.240 -0.414 ----- RESID 22 (R): -0.533 0.009 0.315 -0.334 1.099 -0.428 RESID 23 (V): -0.482 -0.071 -0.094 -0.643 -0.027 -0.397 RESID 24 (Q): -1.036 -0.070 -0.512 0.456 -0.323 -0.191 RESID 25 (A): -1.833 -0.062 0.701 0.582 -0.202 -0.247 RESID 26 (A): -1.803 0.198 0.526 0.946 0.105 0.064 RESID 27 (L): -0.546 -0.152 0.821 -0.155 -0.790 -0.143 RESID 28 (M): 0.966 0.101 0.846 0.733 -0.348 0.054 RESID 29 (E): 0.441 0.102 1.671 0.962 0.171 0.076 RESID 30 (C): 0.255 0.311 -0.321 0.429 -0.298 0.530 RESID 31 (S): 0.471 -0.054 -0.833 -0.072 -0.320 0.143 RESID 32 (E): 0.050 -0.046 0.421 -0.155 -0.304 -0.907 RESID 33 (N): 0.535 0.100 0.418 -1.325 2.680 -0.272 RESID 34 (P): ----- 0.333 0.731 -0.095 -0.098 ----- RESID 35 (M): 1.840 0.126 1.526 -0.282 0.028 -0.028 RESID 36 (N): -1.708 -0.082 -1.385 -1.024 -0.412 0.496 RESID 37 (I): -0.316 0.349 0.222 -0.650 0.073 0.013 RESID 38 (M): 0.789 0.107 1.037 -0.781 -0.814 -0.168 RESID 39 (K): -0.313 -0.291 -1.169 -0.190 -1.881 -0.507 RESID 40 (Y): -3.367 0.236 -2.257 -1.131 2.358 -0.185 RESID 41 (Q): -3.020 0.295 -0.422 0.025 1.351 -0.864 RESID 42 (N): -0.577 0.074 -0.966 -1.008 -0.775 0.743 RESID 43 (D): 0.644 -0.041 -1.270 -0.235 0.352 -0.292 RESID 44 (K): -2.387 -0.075 -0.352 0.675 -0.063 0.196 RESID 45 (E): -2.170 -0.073 0.293 -0.149 0.084 0.125 RESID 46 (V): -2.490 -0.324 -0.374 0.398 0.490 -0.408 RESID 47 (M): -2.784 0.385 0.812 -3.060 -1.696 0.063 RESID 48 (D): -0.627 0.075 0.094 0.071 0.015 0.634 RESID 49 (V): -1.198 -0.203 0.579 1.066 -0.666 -0.235 RESID 50 (F): 0.359 -0.119 0.859 -0.504 -0.810 -0.216 RESID 51 (N): 0.580 -0.061 0.561 0.211 -0.283 0.371 RESID 52 (K): -1.043 0.091 0.548 -0.188 -0.238 0.384 RESID 53 (I): -1.709 0.196 0.017 0.290 -0.083 0.194 RESID 54 (S): 0.853 -0.135 -0.370 0.903 -0.064 0.543 RESID 55 (Q): -1.574 0.051 -0.161 -1.166 0.066 0.185 RESID 56 (L): 1.589 -0.170 -0.332 0.448 0.192 0.085 RESID 57 (F): 1.527 -0.114 -1.264 1.412 1.373 0.338 RESID 58 (P): ----- 0.032 -0.040 -0.436 -0.963 ----- RESID 59 (G): 1.783 ----- 0.578 0.713 ----- 0.063 RESID 60 (M): 1.530 0.256 0.358 1.110 2.483 0.268 RESID 61 (T): -5.496 0.042 -1.562 -0.453 0.531 -0.115 DATA CS_STAT_INFO N RMS: 1.824 ppm Count: 56 Average Difference: 0.822 +/- 1.643 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 59 Average Difference: 0.010 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 0.778 ppm Count: 60 Average Difference: -0.009 +/- 0.785 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 60 Average Difference: 0.004 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 59 Average Difference: -0.051 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 56 Average Difference: 0.051 +/- 0.382 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 120.846 -5.765 RESID 2 (E): HA 3.860 3.860 4.060 -0.200 RESID 2 (E): C 179.259 179.259 178.214 1.045 RESID 2 (E): CA 60.360 60.360 59.182 1.178 RESID 2 (E): CB 28.726 28.726 28.983 -0.257 RESID 2 (E): H 8.756 8.756 9.139 -0.383 RESID 3 (E): N 120.051 120.051 119.268 0.783 RESID 3 (E): HA 4.016 4.016 4.069 -0.053 RESID 3 (E): C 178.863 178.863 179.016 -0.153 RESID 3 (E): CA 59.006 59.006 58.896 0.110 RESID 3 (E): CB 30.365 30.365 28.783 1.582 RESID 3 (E): H 7.722 7.722 8.602 -0.880 RESID 4 (V): N 120.223 120.223 120.653 -0.430 RESID 4 (V): HA 3.509 3.509 3.737 -0.228 RESID 4 (V): C 177.687 177.687 177.578 0.109 RESID 4 (V): CA 66.667 66.667 64.868 1.799 RESID 4 (V): CB 31.541 31.541 31.781 -0.240 RESID 4 (V): H 7.815 7.815 7.400 0.415 RESID 5 (I): N 118.475 118.475 119.513 -1.038 RESID 5 (I): HA 3.500 3.500 3.537 -0.037 RESID 5 (I): C 177.638 177.638 177.947 -0.309 RESID 5 (I): CA 64.361 64.361 65.100 -0.739 RESID 5 (I): CB 37.136 37.136 37.363 -0.227 RESID 5 (I): H 8.293 8.293 8.017 0.276 RESID 6 (S): N 113.327 113.327 114.515 -1.188 RESID 6 (S): HA 4.034 4.034 4.189 -0.155 RESID 6 (S): C 176.398 176.398 176.576 -0.178 RESID 6 (S): CA 61.781 61.781 61.375 0.406 RESID 6 (S): CB 62.770 62.770 63.002 -0.232 RESID 6 (S): H 7.740 7.740 7.766 -0.026 RESID 7 (K): N 119.755 119.755 122.098 -2.343 RESID 7 (K): HA 4.143 4.143 4.113 0.030 RESID 7 (K): C 179.622 179.622 178.885 0.737 RESID 7 (K): CA 58.006 58.006 58.467 -0.461 RESID 7 (K): CB 31.742 31.742 31.737 0.005 RESID 7 (K): H 7.523 7.523 7.813 -0.290 RESID 8 (I): N 119.544 119.544 119.905 -0.361 RESID 8 (I): HA 3.643 3.643 3.740 -0.097 RESID 8 (I): C 177.510 177.510 177.157 0.353 RESID 8 (I): CA 65.180 65.180 62.916 2.264 RESID 8 (I): CB 37.461 37.461 36.082 1.379 RESID 8 (I): H 8.132 8.132 7.636 0.496 RESID 9 (M): N 114.616 114.616 118.068 -3.452 RESID 9 (M): HA 4.104 4.104 4.165 -0.061 RESID 9 (M): C 177.018 177.018 176.974 0.044 RESID 9 (M): CA 56.601 56.601 57.880 -1.280 RESID 9 (M): CB 31.479 31.479 31.748 -0.269 RESID 9 (M): H 7.835 7.835 7.610 0.225 RESID 10 (E): N 116.206 116.206 118.426 -2.220 RESID 10 (E): HA 4.152 4.152 4.111 0.041 RESID 10 (E): C 176.263 176.263 176.951 -0.688 RESID 10 (E): CA 57.083 57.083 57.365 -0.282 RESID 10 (E): CB 30.010 30.010 29.650 0.360 RESID 10 (E): H 7.318 7.318 7.825 -0.507 RESID 11 (N): N 119.007 119.007 118.261 0.746 RESID 11 (N): HA 5.141 5.141 5.133 0.008 RESID 11 (N): C 173.093 173.093 172.928 0.165 RESID 11 (N): CA 50.709 50.709 51.839 -1.130 RESID 11 (N): CB 40.100 40.100 39.404 0.695 RESID 11 (N): H 7.707 7.707 7.835 -0.128 RESID 12 (P): HA 4.283 4.283 4.035 0.248 RESID 12 (P): C 177.932 177.932 177.240 0.692 RESID 12 (P): CA 65.228 65.228 65.506 -0.278 RESID 12 (P): CB 32.008 32.008 31.635 0.373 RESID 13 (D): N 116.410 116.410 117.871 -1.461 RESID 13 (D): HA 4.425 4.425 4.385 0.040 RESID 13 (D): C 178.456 178.456 178.002 0.454 RESID 13 (D): CA 56.809 56.809 56.967 -0.158 RESID 13 (D): CB 39.939 39.939 40.434 -0.495 RESID 13 (D): H 8.218 8.218 8.247 -0.029 RESID 14 (V): N 120.053 120.053 120.321 -0.268 RESID 14 (V): HA 3.782 3.782 3.740 0.042 RESID 14 (V): C 177.045 177.045 177.499 -0.454 RESID 14 (V): CA 64.350 64.350 65.525 -1.175 RESID 14 (V): CB 31.761 31.761 31.640 0.121 RESID 14 (V): H 7.722 7.722 8.168 -0.446 RESID 15 (A): N 121.814 121.814 122.638 -0.824 RESID 15 (A): HA 3.922 3.922 3.746 0.176 RESID 15 (A): C 180.315 180.315 179.143 1.172 RESID 15 (A): CA 55.654 55.654 55.087 0.567 RESID 15 (A): CB 18.177 18.177 18.172 0.005 RESID 15 (A): H 8.245 8.245 7.432 0.813 RESID 16 (M): N 114.438 114.438 116.402 -1.964 RESID 16 (M): HA 4.234 4.234 4.282 -0.048 RESID 16 (M): C 178.930 178.930 178.836 0.094 RESID 16 (M): CA 58.011 58.011 58.437 -0.426 RESID 16 (M): CB 32.027 32.027 32.986 -0.959 RESID 16 (M): H 7.878 7.878 7.706 0.172 RESID 17 (A): N 123.280 123.280 123.712 -0.432 RESID 17 (A): HA 4.178 4.178 4.200 -0.022 RESID 17 (A): C 179.091 179.091 179.616 -0.525 RESID 17 (A): CA 54.563 54.563 54.956 -0.393 RESID 17 (A): CB 18.391 18.391 18.096 0.295 RESID 17 (A): H 7.647 7.647 7.978 -0.331 RESID 18 (F): N 114.808 114.808 115.485 -0.677 RESID 18 (F): HA 4.118 4.118 4.239 -0.121 RESID 18 (F): C 175.169 175.169 176.372 -1.203 RESID 18 (F): CA 59.434 59.434 60.351 -0.917 RESID 18 (F): CB 39.043 39.043 38.575 0.468 RESID 18 (F): H 8.032 8.032 8.613 -0.581 RESID 19 (Q): N 114.221 114.221 116.553 -2.332 RESID 19 (Q): HA 4.067 4.067 4.390 -0.323 RESID 19 (Q): C 175.843 175.843 175.553 0.290 RESID 19 (Q): CA 56.147 56.147 54.969 1.178 RESID 19 (Q): CB 28.620 28.620 28.676 -0.056 RESID 19 (Q): H 7.414 7.414 7.592 -0.178 RESID 20 (N): N 119.994 119.994 120.050 -0.056 RESID 20 (N): HA 4.883 4.883 5.186 -0.303 RESID 20 (N): C 174.726 174.726 174.160 0.566 RESID 20 (N): CA 50.601 50.601 50.835 -0.234 RESID 20 (N): CB 39.257 39.257 40.861 -1.604 RESID 20 (N): H 7.497 7.497 8.008 -0.511 RESID 21 (P): HA 4.189 4.189 4.266 -0.077 RESID 21 (P): C 178.747 178.747 178.225 0.522 RESID 21 (P): CA 65.046 65.046 65.769 -0.723 RESID 21 (P): CB 32.121 32.121 32.142 -0.021 RESID 22 (R): N 117.899 117.899 118.551 -0.652 RESID 22 (R): HA 4.093 4.093 4.051 0.042 RESID 22 (R): C 178.827 178.827 178.398 0.429 RESID 22 (R): CA 58.986 58.986 58.519 0.467 RESID 22 (R): CB 30.431 30.431 28.670 1.761 RESID 22 (R): H 8.066 8.066 8.691 -0.625 RESID 23 (V): N 119.694 119.694 120.523 -0.829 RESID 23 (V): HA 3.384 3.384 3.689 -0.305 RESID 23 (V): C 177.319 177.319 177.975 -0.656 RESID 23 (V): CA 65.748 65.748 66.205 -0.457 RESID 23 (V): CB 31.521 31.521 31.169 0.352 RESID 23 (V): H 7.199 7.199 7.546 -0.347 RESID 24 (Q): N 117.842 117.842 118.611 -0.769 RESID 24 (Q): HA 3.633 3.633 3.743 -0.110 RESID 24 (Q): C 177.902 177.902 178.464 -0.562 RESID 24 (Q): CA 59.669 59.669 58.828 0.841 RESID 24 (Q): CB 28.020 28.020 27.892 0.128 RESID 24 (Q): H 7.790 7.790 7.995 -0.205 RESID 25 (A): N 119.267 119.267 120.999 -1.732 RESID 25 (A): HA 4.046 4.046 4.137 -0.091 RESID 25 (A): C 179.854 179.854 179.193 0.661 RESID 25 (A): CA 55.046 55.046 54.732 0.314 RESID 25 (A): CB 17.824 17.824 18.169 -0.345 RESID 25 (A): H 7.808 7.808 8.122 -0.314 RESID 26 (A): N 120.738 120.738 122.105 -1.367 RESID 26 (A): HA 3.921 3.921 3.833 0.088 RESID 26 (A): C 179.988 179.988 179.676 0.312 RESID 26 (A): CA 55.199 55.199 54.514 0.685 RESID 26 (A): CB 18.171 18.171 18.350 -0.179 RESID 26 (A): H 7.500 7.500 6.987 0.513 RESID 27 (L): N 118.511 118.511 119.387 -0.876 RESID 27 (L): HA 3.913 3.913 4.186 -0.273 RESID 27 (L): C 179.923 179.923 178.979 0.944 RESID 27 (L): CA 58.059 58.059 58.037 0.022 RESID 27 (L): CB 40.928 40.928 41.639 -0.711 RESID 27 (L): H 8.324 8.324 8.465 -0.141 RESID 28 (M): N 118.681 118.681 118.797 -0.116 RESID 28 (M): HA 4.144 4.144 4.101 0.043 RESID 28 (M): C 179.635 179.635 178.575 1.060 RESID 28 (M): CA 58.734 58.734 57.816 0.918 RESID 28 (M): CB 31.901 31.901 32.467 -0.566 RESID 28 (M): H 8.127 8.127 8.174 -0.047 RESID 29 (E): N 119.813 119.813 118.821 0.992 RESID 29 (E): HA 4.226 4.226 4.156 0.070 RESID 29 (E): C 180.544 180.544 179.063 1.481 RESID 29 (E): CA 59.696 59.696 58.697 0.999 RESID 29 (E): CB 29.677 29.677 29.798 -0.121 RESID 29 (E): H 8.302 8.302 8.316 -0.014 RESID 30 (C): N 118.465 118.465 119.597 -1.132 RESID 30 (C): HA 4.453 4.453 4.517 -0.064 RESID 30 (C): C 175.357 175.357 175.836 -0.479 RESID 30 (C): CA 62.482 62.482 62.003 0.479 RESID 30 (C): CB 26.790 26.790 26.815 -0.025 RESID 30 (C): H 8.465 8.465 8.048 0.417 RESID 31 (S): N 114.366 114.366 113.131 1.235 RESID 31 (S): HA 4.174 4.174 4.149 0.025 RESID 31 (S): C 175.371 175.371 175.975 -0.604 RESID 31 (S): CA 60.932 60.932 60.861 0.071 RESID 31 (S): CB 62.749 62.749 63.236 -0.487 RESID 31 (S): H 7.859 7.859 7.691 0.168 RESID 32 (E): N 119.996 119.996 119.447 0.549 RESID 32 (E): HA 4.204 4.204 4.211 -0.007 RESID 32 (E): C 176.983 176.983 176.503 0.480 RESID 32 (E): CA 57.972 57.972 58.249 -0.278 RESID 32 (E): CB 30.077 30.077 30.534 -0.457 RESID 32 (E): H 7.254 7.254 7.957 -0.703 RESID 33 (N): N 113.026 113.026 111.307 1.719 RESID 33 (N): HA 4.973 4.973 4.926 0.047 RESID 33 (N): C 173.504 173.504 172.893 0.611 RESID 33 (N): CA 50.736 50.736 51.664 -0.928 RESID 33 (N): CB 39.485 39.485 37.829 1.656 RESID 33 (N): H 7.370 7.370 7.599 -0.229 RESID 34 (P): HA 4.574 4.574 4.290 0.284 RESID 34 (P): C 178.270 178.270 177.640 0.630 RESID 34 (P): CA 64.827 64.827 65.073 -0.246 RESID 34 (P): CB 31.754 31.754 31.828 -0.074 RESID 35 (M): N 115.258 115.258 115.179 0.079 RESID 35 (M): HA 4.330 4.330 4.183 0.147 RESID 35 (M): C 178.569 178.569 177.252 1.317 RESID 35 (M): CA 57.050 57.050 57.760 -0.709 RESID 35 (M): CB 31.300 31.300 31.616 -0.316 RESID 35 (M): H 7.962 7.962 7.889 0.073 RESID 36 (N): N 117.357 117.357 119.086 -1.729 RESID 36 (N): HA 4.573 4.573 4.589 -0.016 RESID 36 (N): C 176.470 176.470 177.364 -0.894 RESID 36 (N): CA 55.126 55.126 55.937 -0.811 RESID 36 (N): CB 38.442 38.442 37.764 0.678 RESID 36 (N): H 8.462 8.462 8.278 0.184 RESID 37 (I): N 121.622 121.622 122.220 -0.598 RESID 37 (I): HA 4.110 4.110 3.916 0.194 RESID 37 (I): C 177.331 177.331 177.234 0.097 RESID 37 (I): CA 62.588 62.588 62.937 -0.348 RESID 37 (I): CB 38.015 38.015 37.715 0.300 RESID 37 (I): H 7.820 7.820 7.425 0.395 RESID 38 (M): N 118.071 118.071 116.624 1.447 RESID 38 (M): HA 4.174 4.174 4.094 0.080 RESID 38 (M): C 178.456 178.456 177.362 1.094 RESID 38 (M): CA 57.563 57.563 57.406 0.157 RESID 38 (M): CB 31.533 31.533 31.564 -0.031 RESID 38 (M): H 7.479 7.479 7.531 -0.052 RESID 39 (K): N 117.427 117.427 118.493 -1.066 RESID 39 (K): HA 3.947 3.947 4.140 -0.193 RESID 39 (K): C 177.456 177.456 178.601 -1.145 RESID 39 (K): CA 58.012 58.012 57.917 0.095 RESID 39 (K): CB 31.773 31.773 33.456 -1.683 RESID 39 (K): H 7.580 7.580 7.645 -0.065 RESID 40 (Y): N 116.049 116.049 119.175 -3.126 RESID 40 (Y): HA 4.530 4.530 4.316 0.214 RESID 40 (Y): C 175.635 175.635 177.995 -2.360 RESID 40 (Y): CA 58.398 58.398 59.044 -0.645 RESID 40 (Y): CB 39.490 39.490 36.790 2.700 RESID 40 (Y): H 7.651 7.651 7.670 -0.019 RESID 41 (Q): N 116.626 116.626 120.035 -3.409 RESID 41 (Q): HA 4.333 4.333 3.955 0.378 RESID 41 (Q): C 175.887 175.887 176.652 -0.765 RESID 41 (Q): CA 58.586 58.586 58.707 -0.121 RESID 41 (Q): CB 29.047 29.047 27.586 1.461 RESID 41 (Q): H 7.001 7.001 7.923 -0.922 RESID 42 (N): N 114.491 114.491 115.303 -0.812 RESID 42 (N): HA 4.862 4.862 4.709 0.153 RESID 42 (N): C 173.784 173.784 175.223 -1.439 RESID 42 (N): CA 52.532 52.532 54.431 -1.899 RESID 42 (N): CB 38.588 38.588 39.126 -0.538 RESID 42 (N): H 8.281 8.281 7.564 0.717 RESID 43 (D): N 122.981 122.981 122.197 0.784 RESID 43 (D): HA 4.755 4.755 4.778 -0.023 RESID 43 (D): C 174.773 174.773 176.119 -1.346 RESID 43 (D): CA 52.607 52.607 52.978 -0.371 RESID 43 (D): CB 41.369 41.369 40.740 0.629 RESID 43 (D): H 7.960 7.960 8.276 -0.316 RESID 44 (K): N 125.893 125.893 127.167 -1.274 RESID 44 (K): HA 3.860 3.860 3.906 -0.046 RESID 44 (K): C 177.796 177.796 178.058 -0.262 RESID 44 (K): CA 59.796 59.796 59.574 0.222 RESID 44 (K): CB 32.536 32.536 32.548 -0.012 RESID 44 (K): H 8.361 8.361 7.989 0.372 RESID 45 (E): N 116.698 116.698 119.043 -2.345 RESID 45 (E): HA 4.067 4.067 4.122 -0.055 RESID 45 (E): C 178.724 178.724 178.743 -0.019 RESID 45 (E): CA 59.455 59.455 59.282 0.173 RESID 45 (E): CB 29.757 29.757 29.244 0.513 RESID 45 (E): H 8.127 8.127 7.934 0.193 RESID 46 (V): N 117.476 117.476 119.807 -2.331 RESID 46 (V): HA 3.414 3.414 3.737 -0.323 RESID 46 (V): C 177.879 177.879 178.320 -0.441 RESID 46 (V): CA 66.430 66.430 66.181 0.249 RESID 46 (V): CB 32.028 32.028 31.231 0.797 RESID 46 (V): H 7.452 7.452 7.832 -0.380 RESID 47 (M): N 117.027 117.027 119.598 -2.571 RESID 47 (M): HA 4.479 4.479 4.069 0.410 RESID 47 (M): C 179.307 179.307 178.552 0.755 RESID 47 (M): CA 56.809 56.809 59.870 -3.061 RESID 47 (M): CB 30.371 30.371 32.091 -1.720 RESID 47 (M): H 8.542 8.542 8.272 0.270 RESID 48 (D): N 119.811 119.811 120.557 -0.746 RESID 48 (D): HA 4.492 4.492 4.400 0.092 RESID 48 (D): C 179.136 179.136 179.036 0.100 RESID 48 (D): CA 57.571 57.571 57.700 -0.129 RESID 48 (D): CB 40.453 40.453 40.610 -0.157 RESID 48 (D): H 8.580 8.580 8.057 0.523 RESID 49 (V): N 118.816 118.816 119.965 -1.149 RESID 49 (V): HA 3.638 3.638 3.753 -0.115 RESID 49 (V): C 177.777 177.777 177.210 0.567 RESID 49 (V): CA 66.457 66.457 65.716 0.741 RESID 49 (V): CB 31.066 31.066 32.086 -1.020 RESID 49 (V): H 7.319 7.319 7.595 -0.276 RESID 50 (F): N 120.305 120.305 119.319 0.986 RESID 50 (F): HA 4.136 4.136 4.245 -0.109 RESID 50 (F): C 178.505 178.505 177.499 1.006 RESID 50 (F): CA 61.540 61.540 61.773 -0.233 RESID 50 (F): CB 38.309 38.309 38.970 -0.661 RESID 50 (F): H 8.529 8.529 8.847 -0.318 RESID 51 (N): N 117.888 117.888 117.342 0.546 RESID 51 (N): HA 4.415 4.415 4.543 -0.128 RESID 51 (N): C 177.863 177.863 177.435 0.428 RESID 51 (N): CA 56.168 56.168 56.075 0.093 RESID 51 (N): CB 38.309 38.309 38.577 -0.268 RESID 51 (N): H 8.886 8.886 8.585 0.301 RESID 52 (K): N 120.120 120.120 121.235 -1.115 RESID 52 (K): HA 4.110 4.110 4.067 0.043 RESID 52 (K): C 179.002 179.002 178.576 0.426 RESID 52 (K): CA 58.974 58.974 59.188 -0.214 RESID 52 (K): CB 32.055 32.055 32.300 -0.245 RESID 52 (K): H 7.760 7.760 7.445 0.315 RESID 53 (I): N 117.988 117.988 119.980 -1.992 RESID 53 (I): HA 3.757 3.757 3.651 0.106 RESID 53 (I): C 177.686 177.686 177.798 -0.112 RESID 53 (I): CA 65.041 65.041 64.682 0.359 RESID 53 (I): CB 37.667 37.667 37.830 -0.163 RESID 53 (I): H 8.400 8.400 8.270 0.130 RESID 54 (S): N 114.267 114.267 114.159 0.108 RESID 54 (S): HA 4.050 4.050 4.550 -0.500 RESID 54 (S): C 175.690 175.690 176.561 -0.871 RESID 54 (S): CA 61.417 61.417 60.650 0.767 RESID 54 (S): CB 62.922 62.922 63.293 -0.371 RESID 54 (S): H 8.042 8.042 7.741 0.301 RESID 55 (Q): N 118.045 118.045 120.373 -2.328 RESID 55 (Q): HA 4.140 4.140 4.051 0.089 RESID 55 (Q): C 177.193 177.193 178.022 -0.829 RESID 55 (Q): CA 57.082 57.082 58.329 -1.247 RESID 55 (Q): CB 28.720 28.720 28.853 -0.133 RESID 55 (Q): H 7.415 7.415 7.538 -0.123 RESID 56 (L): N 118.492 118.492 117.142 1.350 RESID 56 (L): HA 4.033 4.033 4.103 -0.070 RESID 56 (L): C 176.578 176.578 176.355 0.223 RESID 56 (L): CA 55.905 55.905 56.105 -0.200 RESID 56 (L): CB 42.549 42.549 42.447 0.102 RESID 56 (L): H 7.732 7.732 7.758 -0.026 RESID 57 (F): N 116.774 116.774 116.136 0.638 RESID 57 (F): HA 4.892 4.892 4.933 -0.041 RESID 57 (F): C 173.125 173.125 173.204 -0.079 RESID 57 (F): CA 55.211 55.211 53.403 1.808 RESID 57 (F): CB 39.023 39.023 38.220 0.803 RESID 57 (F): H 7.629 7.629 7.335 0.294 RESID 58 (P): HA 4.480 4.480 4.353 0.127 RESID 58 (P): C 178.090 178.090 177.720 0.370 RESID 58 (P): CA 63.972 63.972 63.917 0.055 RESID 58 (P): CB 30.927 30.927 30.623 0.304 RESID 59 (G): N 108.335 108.335 113.748 -5.413 RESID 59 (G): C 174.930 174.930 173.465 1.465 RESID 59 (G): CA 45.384 45.384 45.077 0.307 RESID 59 (G): H 8.411 8.411 8.462 -0.051 RESID 60 (M): N 119.206 119.206 121.018 -1.812 RESID 60 (M): HA 4.467 4.467 4.761 -0.294 RESID 60 (M): C 176.320 176.320 175.858 0.462 RESID 60 (M): CA 56.395 56.395 56.033 0.362 RESID 60 (M): CB 32.964 32.964 33.584 -0.620 RESID 60 (M): H 8.053 8.053 8.238 -0.185 RESID 61 (T): N 111.041 111.041 118.257 -7.216 RESID 61 (T): HA 4.402 4.402 4.273 0.129 RESID 61 (T): C 173.976 173.976 175.703 -1.727 RESID 61 (T): CA 61.233 61.233 62.622 -1.389 RESID 61 (T): CB 70.120 70.120 68.826 1.294 RESID 61 (T): H 7.880 7.880 8.202 -0.322 N HA C CA CB H RESID 3 (E): 0.783 -0.053 -0.153 0.110 1.582 -0.880 RESID 4 (V): -0.430 -0.228 0.109 1.799 -0.240 0.415 RESID 5 (I): -1.038 -0.037 -0.309 -0.739 -0.227 0.276 RESID 6 (S): -1.188 -0.155 -0.178 0.406 -0.232 -0.026 RESID 7 (K): -2.343 0.030 0.737 -0.461 0.005 -0.290 RESID 8 (I): -0.361 -0.097 0.353 2.264 1.379 0.496 RESID 9 (M): -3.452 -0.061 0.044 -1.280 -0.269 0.225 RESID 10 (E): -2.220 0.041 -0.688 -0.282 0.360 -0.507 RESID 11 (N): 0.746 0.008 0.165 -1.130 0.695 -0.128 RESID 12 (P): ----- 0.248 0.692 -0.278 0.373 ----- RESID 13 (D): -1.461 0.040 0.454 -0.158 -0.495 -0.029 RESID 14 (V): -0.268 0.042 -0.454 -1.175 0.121 -0.446 RESID 15 (A): -0.824 0.176 1.172 0.567 0.005 0.813 RESID 16 (M): -1.964 -0.048 0.094 -0.426 -0.959 0.172 RESID 17 (A): -0.432 -0.022 -0.525 -0.393 0.295 -0.331 RESID 18 (F): -0.677 -0.121 -1.203 -0.917 0.468 -0.581 RESID 19 (Q): -2.332 -0.323 0.290 1.178 -0.056 -0.178 RESID 20 (N): -0.056 -0.303 0.566 -0.234 -1.604 -0.511 RESID 21 (P): ----- -0.077 0.522 -0.723 -0.021 ----- RESID 22 (R): -0.652 0.042 0.429 0.467 1.761 -0.625 RESID 23 (V): -0.829 -0.305 -0.656 -0.457 0.352 -0.347 RESID 24 (Q): -0.769 -0.110 -0.562 0.841 0.128 -0.205 RESID 25 (A): -1.732 -0.091 0.661 0.314 -0.345 -0.314 RESID 26 (A): -1.367 0.088 0.312 0.685 -0.179 0.513 RESID 27 (L): -0.876 -0.273 0.944 0.022 -0.711 -0.141 RESID 28 (M): -0.116 0.043 1.060 0.918 -0.566 -0.047 RESID 29 (E): 0.992 0.070 1.481 0.999 -0.121 -0.014 RESID 30 (C): -1.132 -0.064 -0.479 0.479 -0.025 0.417 RESID 31 (S): 1.235 0.025 -0.604 0.071 -0.487 0.168 RESID 32 (E): 0.549 -0.007 0.480 -0.278 -0.457 -0.703 RESID 33 (N): 1.719 0.047 0.611 -0.928 1.656 -0.229 RESID 34 (P): ----- 0.284 0.630 -0.246 -0.074 ----- RESID 35 (M): 0.079 0.147 1.317 -0.709 -0.316 0.073 RESID 36 (N): -1.729 -0.016 -0.894 -0.811 0.678 0.184 RESID 37 (I): -0.598 0.194 0.097 -0.348 0.300 0.395 RESID 38 (M): 1.447 0.080 1.094 0.157 -0.031 -0.052 RESID 39 (K): -1.066 -0.193 -1.145 0.095 -1.683 -0.065 RESID 40 (Y): -3.126 0.214 -2.360 -0.645 2.700 -0.019 RESID 41 (Q): -3.409 0.378 -0.765 -0.121 1.461 -0.922 RESID 42 (N): -0.812 0.153 -1.439 -1.899 -0.538 0.717 RESID 43 (D): 0.784 -0.023 -1.346 -0.371 0.629 -0.316 RESID 44 (K): -1.274 -0.046 -0.262 0.222 -0.012 0.372 RESID 45 (E): -2.345 -0.055 -0.019 0.173 0.513 0.193 RESID 46 (V): -2.331 -0.323 -0.441 0.249 0.797 -0.380 RESID 47 (M): -2.571 0.410 0.755 -3.061 -1.720 0.270 RESID 48 (D): -0.746 0.092 0.100 -0.129 -0.157 0.523 RESID 49 (V): -1.149 -0.115 0.567 0.741 -1.020 -0.276 RESID 50 (F): 0.986 -0.109 1.006 -0.233 -0.661 -0.318 RESID 51 (N): 0.546 -0.128 0.428 0.093 -0.268 0.301 RESID 52 (K): -1.115 0.043 0.426 -0.214 -0.245 0.315 RESID 53 (I): -1.992 0.106 -0.112 0.359 -0.163 0.130 RESID 54 (S): 0.108 -0.500 -0.871 0.767 -0.371 0.301 RESID 55 (Q): -2.328 0.089 -0.829 -1.247 -0.133 -0.123 RESID 56 (L): 1.350 -0.070 0.223 -0.200 0.102 -0.026 RESID 57 (F): 0.638 -0.041 -0.079 1.808 0.803 0.294 RESID 58 (P): ----- 0.127 0.370 0.055 0.304 ----- RESID 59 (G): -5.413 ----- 1.465 0.307 ----- -0.051 RESID 60 (M): -1.812 -0.294 0.462 0.362 -0.620 -0.185 RESID 61 (T): -7.216 0.129 -1.727 -1.389 1.294 -0.322 DATA CS_STAT_INFO N RMS: 2.052 ppm Count: 56 Average Difference: 1.096 +/- 1.751 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 59 Average Difference: 0.019 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 60 Average Difference: -0.051 +/- 0.811 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 60 Average Difference: 0.063 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 59 Average Difference: -0.059 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 56 Average Difference: 0.043 +/- 0.384 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.699 -6.618 RESID 2 (E): HA 3.860 3.860 3.991 -0.131 RESID 2 (E): C 179.259 179.259 178.502 0.757 RESID 2 (E): CA 60.360 60.360 59.444 0.916 RESID 2 (E): CB 28.726 28.726 29.837 -1.111 RESID 2 (E): H 8.756 8.756 8.730 0.026 RESID 3 (E): N 120.051 120.051 119.890 0.161 RESID 3 (E): HA 4.016 4.016 4.099 -0.083 RESID 3 (E): C 178.863 178.863 179.099 -0.236 RESID 3 (E): CA 59.006 59.006 59.470 -0.464 RESID 3 (E): CB 30.365 30.365 29.677 0.688 RESID 3 (E): H 7.722 7.722 8.370 -0.648 RESID 4 (V): N 120.223 120.223 119.345 0.878 RESID 4 (V): HA 3.509 3.509 3.842 -0.333 RESID 4 (V): C 177.687 177.687 177.401 0.286 RESID 4 (V): CA 66.667 66.667 65.258 1.409 RESID 4 (V): CB 31.541 31.541 32.072 -0.531 RESID 4 (V): H 7.815 7.815 7.898 -0.083 RESID 5 (I): N 118.475 118.475 118.883 -0.408 RESID 5 (I): HA 3.500 3.500 3.571 -0.071 RESID 5 (I): C 177.638 177.638 177.464 0.174 RESID 5 (I): CA 64.361 64.361 64.866 -0.505 RESID 5 (I): CB 37.136 37.136 37.411 -0.275 RESID 5 (I): H 8.293 8.293 8.306 -0.013 RESID 6 (S): N 113.327 113.327 114.553 -1.226 RESID 6 (S): HA 4.034 4.034 4.223 -0.189 RESID 6 (S): C 176.398 176.398 176.383 0.015 RESID 6 (S): CA 61.781 61.781 61.255 0.526 RESID 6 (S): CB 62.770 62.770 63.041 -0.271 RESID 6 (S): H 7.740 7.740 7.821 -0.081 RESID 7 (K): N 119.755 119.755 122.853 -3.098 RESID 7 (K): HA 4.143 4.143 4.202 -0.059 RESID 7 (K): C 179.622 179.622 178.593 1.029 RESID 7 (K): CA 58.006 58.006 58.458 -0.452 RESID 7 (K): CB 31.742 31.742 31.943 -0.201 RESID 7 (K): H 7.523 7.523 7.930 -0.407 RESID 8 (I): N 119.544 119.544 120.338 -0.794 RESID 8 (I): HA 3.643 3.643 3.886 -0.243 RESID 8 (I): C 177.510 177.510 177.216 0.294 RESID 8 (I): CA 65.180 65.180 62.804 2.376 RESID 8 (I): CB 37.461 37.461 36.223 1.238 RESID 8 (I): H 8.132 8.132 7.908 0.224 RESID 9 (M): N 114.616 114.616 115.985 -1.369 RESID 9 (M): HA 4.104 4.104 4.142 -0.038 RESID 9 (M): C 177.018 177.018 176.777 0.241 RESID 9 (M): CA 56.601 56.601 57.618 -1.017 RESID 9 (M): CB 31.479 31.479 31.740 -0.261 RESID 9 (M): H 7.835 7.835 7.369 0.466 RESID 10 (E): N 116.206 116.206 117.965 -1.759 RESID 10 (E): HA 4.152 4.152 4.074 0.078 RESID 10 (E): C 176.263 176.263 176.920 -0.657 RESID 10 (E): CA 57.083 57.083 57.359 -0.276 RESID 10 (E): CB 30.010 30.010 29.561 0.449 RESID 10 (E): H 7.318 7.318 7.880 -0.562 RESID 11 (N): N 119.007 119.007 116.710 2.297 RESID 11 (N): HA 5.141 5.141 5.051 0.090 RESID 11 (N): C 173.093 173.093 173.188 -0.095 RESID 11 (N): CA 50.709 50.709 52.027 -1.318 RESID 11 (N): CB 40.100 40.100 39.649 0.451 RESID 11 (N): H 7.707 7.707 7.739 -0.032 RESID 12 (P): HA 4.283 4.283 4.091 0.192 RESID 12 (P): C 177.932 177.932 177.166 0.766 RESID 12 (P): CA 65.228 65.228 65.196 0.032 RESID 12 (P): CB 32.008 32.008 31.975 0.033 RESID 13 (D): N 116.410 116.410 117.444 -1.034 RESID 13 (D): HA 4.425 4.425 4.505 -0.080 RESID 13 (D): C 178.456 178.456 178.581 -0.125 RESID 13 (D): CA 56.809 56.809 57.112 -0.303 RESID 13 (D): CB 39.939 39.939 40.801 -0.862 RESID 13 (D): H 8.218 8.218 8.540 -0.322 RESID 14 (V): N 120.053 120.053 120.495 -0.442 RESID 14 (V): HA 3.782 3.782 3.795 -0.013 RESID 14 (V): C 177.045 177.045 177.507 -0.462 RESID 14 (V): CA 64.350 64.350 65.504 -1.154 RESID 14 (V): CB 31.761 31.761 31.765 -0.004 RESID 14 (V): H 7.722 7.722 8.201 -0.479 RESID 15 (A): N 121.814 121.814 122.833 -1.019 RESID 15 (A): HA 3.922 3.922 3.785 0.137 RESID 15 (A): C 180.315 180.315 179.374 0.941 RESID 15 (A): CA 55.654 55.654 55.209 0.445 RESID 15 (A): CB 18.177 18.177 18.286 -0.109 RESID 15 (A): H 8.245 8.245 7.553 0.692 RESID 16 (M): N 114.438 114.438 116.754 -2.316 RESID 16 (M): HA 4.234 4.234 4.487 -0.253 RESID 16 (M): C 178.930 178.930 179.088 -0.158 RESID 16 (M): CA 58.011 58.011 56.482 1.529 RESID 16 (M): CB 32.027 32.027 32.247 -0.220 RESID 16 (M): H 7.878 7.878 7.838 0.040 RESID 17 (A): N 123.280 123.280 123.554 -0.274 RESID 17 (A): HA 4.178 4.178 4.206 -0.028 RESID 17 (A): C 179.091 179.091 179.844 -0.753 RESID 17 (A): CA 54.563 54.563 54.950 -0.388 RESID 17 (A): CB 18.391 18.391 18.046 0.345 RESID 17 (A): H 7.647 7.647 7.936 -0.289 RESID 18 (F): N 114.808 114.808 116.291 -1.483 RESID 18 (F): HA 4.118 4.118 4.263 -0.145 RESID 18 (F): C 175.169 175.169 176.670 -1.501 RESID 18 (F): CA 59.434 59.434 60.397 -0.963 RESID 18 (F): CB 39.043 39.043 38.703 0.340 RESID 18 (F): H 8.032 8.032 8.695 -0.663 RESID 19 (Q): N 114.221 114.221 116.909 -2.688 RESID 19 (Q): HA 4.067 4.067 4.316 -0.249 RESID 19 (Q): C 175.843 175.843 175.631 0.212 RESID 19 (Q): CA 56.147 56.147 55.749 0.397 RESID 19 (Q): CB 28.620 28.620 28.677 -0.057 RESID 19 (Q): H 7.414 7.414 7.588 -0.173 RESID 20 (N): N 119.994 119.994 119.300 0.694 RESID 20 (N): HA 4.883 4.883 5.173 -0.290 RESID 20 (N): C 174.726 174.726 173.967 0.759 RESID 20 (N): CA 50.601 50.601 50.471 0.130 RESID 20 (N): CB 39.257 39.257 40.440 -1.183 RESID 20 (N): H 7.497 7.497 7.870 -0.373 RESID 21 (P): HA 4.189 4.189 4.384 -0.195 RESID 21 (P): C 178.747 178.747 178.521 0.226 RESID 21 (P): CA 65.046 65.046 65.722 -0.676 RESID 21 (P): CB 32.121 32.121 32.165 -0.044 RESID 22 (R): N 117.899 117.899 118.830 -0.931 RESID 22 (R): HA 4.093 4.093 4.002 0.091 RESID 22 (R): C 178.827 178.827 178.545 0.282 RESID 22 (R): CA 58.986 58.986 58.847 0.139 RESID 22 (R): CB 30.431 30.431 29.195 1.236 RESID 22 (R): H 8.066 8.066 8.669 -0.603 RESID 23 (V): N 119.694 119.694 119.499 0.195 RESID 23 (V): HA 3.384 3.384 3.512 -0.128 RESID 23 (V): C 177.319 177.319 177.419 -0.100 RESID 23 (V): CA 65.748 65.748 66.206 -0.458 RESID 23 (V): CB 31.521 31.521 31.395 0.126 RESID 23 (V): H 7.199 7.199 7.561 -0.362 RESID 24 (Q): N 117.842 117.842 119.559 -1.717 RESID 24 (Q): HA 3.633 3.633 3.734 -0.101 RESID 24 (Q): C 177.902 177.902 178.077 -0.175 RESID 24 (Q): CA 59.669 59.669 59.151 0.518 RESID 24 (Q): CB 28.020 28.020 28.585 -0.565 RESID 24 (Q): H 7.790 7.790 8.027 -0.237 RESID 25 (A): N 119.267 119.267 120.345 -1.078 RESID 25 (A): HA 4.046 4.046 3.988 0.058 RESID 25 (A): C 179.854 179.854 178.675 1.179 RESID 25 (A): CA 55.046 55.046 54.681 0.365 RESID 25 (A): CB 17.824 17.824 18.231 -0.407 RESID 25 (A): H 7.808 7.808 8.438 -0.629 RESID 26 (A): N 120.738 120.738 122.147 -1.409 RESID 26 (A): HA 3.921 3.921 3.611 0.310 RESID 26 (A): C 179.988 179.988 179.690 0.298 RESID 26 (A): CA 55.199 55.199 54.385 0.814 RESID 26 (A): CB 18.171 18.171 17.651 0.520 RESID 26 (A): H 7.500 7.500 7.381 0.119 RESID 27 (L): N 118.511 118.511 119.213 -0.702 RESID 27 (L): HA 3.913 3.913 4.138 -0.225 RESID 27 (L): C 179.923 179.923 178.970 0.953 RESID 27 (L): CA 58.059 58.059 57.750 0.309 RESID 27 (L): CB 40.928 40.928 41.918 -0.990 RESID 27 (L): H 8.324 8.324 8.059 0.265 RESID 28 (M): N 118.681 118.681 118.698 -0.017 RESID 28 (M): HA 4.144 4.144 4.027 0.117 RESID 28 (M): C 179.635 179.635 178.106 1.529 RESID 28 (M): CA 58.734 58.734 58.206 0.528 RESID 28 (M): CB 31.901 31.901 32.283 -0.383 RESID 28 (M): H 8.127 8.127 8.422 -0.295 RESID 29 (E): N 119.813 119.813 119.248 0.565 RESID 29 (E): HA 4.226 4.226 4.204 0.022 RESID 29 (E): C 180.544 180.544 179.305 1.239 RESID 29 (E): CA 59.696 59.696 59.138 0.558 RESID 29 (E): CB 29.677 29.677 29.105 0.572 RESID 29 (E): H 8.302 8.302 8.353 -0.051 RESID 30 (C): N 118.465 118.465 119.501 -1.036 RESID 30 (C): HA 4.453 4.453 4.297 0.156 RESID 30 (C): C 175.357 175.357 175.892 -0.535 RESID 30 (C): CA 62.482 62.482 61.810 0.672 RESID 30 (C): CB 26.790 26.790 27.211 -0.421 RESID 30 (C): H 8.465 8.465 8.061 0.404 RESID 31 (S): N 114.366 114.366 114.554 -0.188 RESID 31 (S): HA 4.174 4.174 4.183 -0.009 RESID 31 (S): C 175.371 175.371 176.132 -0.761 RESID 31 (S): CA 60.932 60.932 60.979 -0.047 RESID 31 (S): CB 62.749 62.749 63.027 -0.278 RESID 31 (S): H 7.859 7.859 7.748 0.111 RESID 32 (E): N 119.996 119.996 121.238 -1.242 RESID 32 (E): HA 4.204 4.204 4.229 -0.025 RESID 32 (E): C 176.983 176.983 176.541 0.442 RESID 32 (E): CA 57.972 57.972 58.386 -0.414 RESID 32 (E): CB 30.077 30.077 30.508 -0.431 RESID 32 (E): H 7.254 7.254 8.223 -0.969 RESID 33 (N): N 113.026 113.026 112.098 0.928 RESID 33 (N): HA 4.973 4.973 4.890 0.083 RESID 33 (N): C 173.504 173.504 173.122 0.382 RESID 33 (N): CA 50.736 50.736 51.884 -1.148 RESID 33 (N): CB 39.485 39.485 36.842 2.643 RESID 33 (N): H 7.370 7.370 7.708 -0.338 RESID 34 (P): HA 4.574 4.574 4.223 0.351 RESID 34 (P): C 178.270 178.270 177.222 1.048 RESID 34 (P): CA 64.827 64.827 65.117 -0.290 RESID 34 (P): CB 31.754 31.754 31.721 0.033 RESID 35 (M): N 115.258 115.258 115.701 -0.443 RESID 35 (M): HA 4.330 4.330 4.250 0.080 RESID 35 (M): C 178.569 178.569 176.715 1.854 RESID 35 (M): CA 57.050 57.050 55.870 1.180 RESID 35 (M): CB 31.300 31.300 31.630 -0.330 RESID 35 (M): H 7.962 7.962 7.979 -0.017 RESID 36 (N): N 117.357 117.357 118.885 -1.528 RESID 36 (N): HA 4.573 4.573 4.353 0.220 RESID 36 (N): C 176.470 176.470 177.322 -0.852 RESID 36 (N): CA 55.126 55.126 56.091 -0.965 RESID 36 (N): CB 38.442 38.442 37.620 0.822 RESID 36 (N): H 8.462 8.462 8.417 0.045 RESID 37 (I): N 121.622 121.622 121.071 0.551 RESID 37 (I): HA 4.110 4.110 3.866 0.244 RESID 37 (I): C 177.331 177.331 176.961 0.370 RESID 37 (I): CA 62.588 62.588 63.142 -0.554 RESID 37 (I): CB 38.015 38.015 38.091 -0.076 RESID 37 (I): H 7.820 7.820 7.504 0.316 RESID 38 (M): N 118.071 118.071 116.516 1.555 RESID 38 (M): HA 4.174 4.174 4.125 0.049 RESID 38 (M): C 178.456 178.456 177.538 0.918 RESID 38 (M): CA 57.563 57.563 57.316 0.247 RESID 38 (M): CB 31.533 31.533 31.449 0.084 RESID 38 (M): H 7.479 7.479 7.865 -0.386 RESID 39 (K): N 117.427 117.427 118.330 -0.903 RESID 39 (K): HA 3.947 3.947 4.125 -0.178 RESID 39 (K): C 177.456 177.456 178.510 -1.054 RESID 39 (K): CA 58.012 58.012 57.817 0.195 RESID 39 (K): CB 31.773 31.773 33.378 -1.605 RESID 39 (K): H 7.580 7.580 7.435 0.145 RESID 40 (Y): N 116.049 116.049 118.718 -2.669 RESID 40 (Y): HA 4.530 4.530 4.292 0.238 RESID 40 (Y): C 175.635 175.635 178.057 -2.422 RESID 40 (Y): CA 58.398 58.398 58.602 -0.204 RESID 40 (Y): CB 39.490 39.490 36.513 2.977 RESID 40 (Y): H 7.651 7.651 7.372 0.279 RESID 41 (Q): N 116.626 116.626 119.933 -3.307 RESID 41 (Q): HA 4.333 4.333 4.073 0.260 RESID 41 (Q): C 175.887 175.887 176.804 -0.917 RESID 41 (Q): CA 58.586 58.586 58.023 0.563 RESID 41 (Q): CB 29.047 29.047 27.374 1.673 RESID 41 (Q): H 7.001 7.001 7.742 -0.741 RESID 42 (N): N 114.491 114.491 115.426 -0.935 RESID 42 (N): HA 4.862 4.862 4.765 0.097 RESID 42 (N): C 173.784 173.784 175.050 -1.266 RESID 42 (N): CA 52.532 52.532 54.246 -1.714 RESID 42 (N): CB 38.588 38.588 39.160 -0.572 RESID 42 (N): H 8.281 8.281 7.663 0.618 RESID 43 (D): N 122.981 122.981 122.036 0.945 RESID 43 (D): HA 4.755 4.755 4.772 -0.017 RESID 43 (D): C 174.773 174.773 176.224 -1.451 RESID 43 (D): CA 52.607 52.607 52.868 -0.261 RESID 43 (D): CB 41.369 41.369 40.533 0.835 RESID 43 (D): H 7.960 7.960 7.964 -0.004 RESID 44 (K): N 125.893 125.893 125.420 0.473 RESID 44 (K): HA 3.860 3.860 3.864 -0.004 RESID 44 (K): C 177.796 177.796 178.371 -0.575 RESID 44 (K): CA 59.796 59.796 59.937 -0.141 RESID 44 (K): CB 32.536 32.536 32.446 0.090 RESID 44 (K): H 8.361 8.361 7.899 0.463 RESID 45 (E): N 116.698 116.698 119.415 -2.717 RESID 45 (E): HA 4.067 4.067 4.105 -0.038 RESID 45 (E): C 178.724 178.724 178.791 -0.067 RESID 45 (E): CA 59.455 59.455 59.418 0.037 RESID 45 (E): CB 29.757 29.757 29.154 0.603 RESID 45 (E): H 8.127 8.127 7.906 0.221 RESID 46 (V): N 117.476 117.476 119.948 -2.472 RESID 46 (V): HA 3.414 3.414 3.655 -0.241 RESID 46 (V): C 177.879 177.879 178.180 -0.301 RESID 46 (V): CA 66.430 66.430 66.081 0.349 RESID 46 (V): CB 32.028 32.028 31.159 0.869 RESID 46 (V): H 7.452 7.452 7.761 -0.309 RESID 47 (M): N 117.027 117.027 119.695 -2.668 RESID 47 (M): HA 4.479 4.479 4.131 0.348 RESID 47 (M): C 179.307 179.307 178.737 0.570 RESID 47 (M): CA 56.809 56.809 58.157 -1.349 RESID 47 (M): CB 30.371 30.371 31.126 -0.755 RESID 47 (M): H 8.542 8.542 8.087 0.455 RESID 48 (D): N 119.811 119.811 119.684 0.127 RESID 48 (D): HA 4.492 4.492 4.429 0.063 RESID 48 (D): C 179.136 179.136 179.303 -0.167 RESID 48 (D): CA 57.571 57.571 57.750 -0.179 RESID 48 (D): CB 40.453 40.453 40.945 -0.492 RESID 48 (D): H 8.580 8.580 8.136 0.444 RESID 49 (V): N 118.816 118.816 119.519 -0.703 RESID 49 (V): HA 3.638 3.638 3.814 -0.176 RESID 49 (V): C 177.777 177.777 177.886 -0.109 RESID 49 (V): CA 66.457 66.457 66.534 -0.077 RESID 49 (V): CB 31.066 31.066 31.767 -0.701 RESID 49 (V): H 7.319 7.319 7.569 -0.250 RESID 50 (F): N 120.305 120.305 119.800 0.505 RESID 50 (F): HA 4.136 4.136 4.205 -0.069 RESID 50 (F): C 178.505 178.505 178.277 0.228 RESID 50 (F): CA 61.540 61.540 61.635 -0.095 RESID 50 (F): CB 38.309 38.309 38.381 -0.072 RESID 50 (F): H 8.529 8.529 9.216 -0.687 RESID 51 (N): N 117.888 117.888 117.616 0.272 RESID 51 (N): HA 4.415 4.415 4.517 -0.102 RESID 51 (N): C 177.863 177.863 177.034 0.829 RESID 51 (N): CA 56.168 56.168 55.288 0.880 RESID 51 (N): CB 38.309 38.309 38.387 -0.078 RESID 51 (N): H 8.886 8.886 8.830 0.056 RESID 52 (K): N 120.120 120.120 120.815 -0.695 RESID 52 (K): HA 4.110 4.110 4.204 -0.094 RESID 52 (K): C 179.002 179.002 178.783 0.219 RESID 52 (K): CA 58.974 58.974 59.309 -0.335 RESID 52 (K): CB 32.055 32.055 32.508 -0.453 RESID 52 (K): H 7.760 7.760 7.205 0.555 RESID 53 (I): N 117.988 117.988 119.827 -1.839 RESID 53 (I): HA 3.757 3.757 3.465 0.292 RESID 53 (I): C 177.686 177.686 176.699 0.987 RESID 53 (I): CA 65.041 65.041 64.061 0.980 RESID 53 (I): CB 37.667 37.667 37.193 0.474 RESID 53 (I): H 8.400 8.400 8.551 -0.151 RESID 54 (S): N 114.267 114.267 112.175 2.092 RESID 54 (S): HA 4.050 4.050 4.253 -0.203 RESID 54 (S): C 175.690 175.690 175.519 0.171 RESID 54 (S): CA 61.417 61.417 60.292 1.125 RESID 54 (S): CB 62.922 62.922 63.917 -0.995 RESID 54 (S): H 8.042 8.042 7.664 0.378 RESID 55 (Q): N 118.045 118.045 119.502 -1.457 RESID 55 (Q): HA 4.140 4.140 4.314 -0.174 RESID 55 (Q): C 177.193 177.193 177.860 -0.667 RESID 55 (Q): CA 57.082 57.082 57.917 -0.835 RESID 55 (Q): CB 28.720 28.720 29.352 -0.632 RESID 55 (Q): H 7.415 7.415 7.553 -0.138 RESID 56 (L): N 118.492 118.492 119.059 -0.567 RESID 56 (L): HA 4.033 4.033 4.215 -0.182 RESID 56 (L): C 176.578 176.578 176.454 0.124 RESID 56 (L): CA 55.905 55.905 55.950 -0.045 RESID 56 (L): CB 42.549 42.549 42.135 0.414 RESID 56 (L): H 7.732 7.732 8.220 -0.488 RESID 57 (F): N 116.774 116.774 115.678 1.096 RESID 57 (F): HA 4.892 4.892 4.973 -0.081 RESID 57 (F): C 173.125 173.125 174.586 -1.461 RESID 57 (F): CA 55.211 55.211 54.568 0.643 RESID 57 (F): CB 39.023 39.023 38.510 0.513 RESID 57 (F): H 7.629 7.629 7.991 -0.362 RESID 58 (P): HA 4.480 4.480 4.265 0.215 RESID 58 (P): C 178.090 178.090 177.206 0.884 RESID 58 (P): CA 63.972 63.972 64.769 -0.797 RESID 58 (P): CB 30.927 30.927 32.059 -1.132 RESID 59 (G): N 108.335 108.335 102.948 5.387 RESID 59 (G): C 174.930 174.930 173.316 1.614 RESID 59 (G): CA 45.384 45.384 44.918 0.466 RESID 59 (G): H 8.411 8.411 7.851 0.560 RESID 60 (M): N 119.206 119.206 118.776 0.430 RESID 60 (M): HA 4.467 4.467 4.299 0.168 RESID 60 (M): C 176.320 176.320 175.985 0.335 RESID 60 (M): CA 56.395 56.395 55.315 1.081 RESID 60 (M): CB 32.964 32.964 31.445 1.519 RESID 60 (M): H 8.053 8.053 7.965 0.088 RESID 61 (T): N 111.041 111.041 115.645 -4.604 RESID 61 (T): HA 4.402 4.402 4.306 0.096 RESID 61 (T): C 173.976 173.976 175.299 -1.323 RESID 61 (T): CA 61.233 61.233 62.593 -1.360 RESID 61 (T): CB 70.120 70.120 68.398 1.722 RESID 61 (T): H 7.880 7.880 8.254 -0.374 N HA C CA CB H RESID 3 (E): 0.161 -0.083 -0.236 -0.464 0.688 -0.648 RESID 4 (V): 0.878 -0.333 0.286 1.409 -0.531 -0.083 RESID 5 (I): -0.408 -0.071 0.174 -0.505 -0.275 -0.013 RESID 6 (S): -1.226 -0.189 0.015 0.526 -0.271 -0.081 RESID 7 (K): -3.098 -0.059 1.029 -0.452 -0.201 -0.407 RESID 8 (I): -0.794 -0.243 0.294 2.376 1.238 0.224 RESID 9 (M): -1.369 -0.038 0.241 -1.017 -0.261 0.466 RESID 10 (E): -1.759 0.078 -0.657 -0.276 0.449 -0.562 RESID 11 (N): 2.297 0.090 -0.095 -1.318 0.451 -0.032 RESID 12 (P): ----- 0.192 0.766 0.032 0.033 ----- RESID 13 (D): -1.034 -0.080 -0.125 -0.303 -0.862 -0.322 RESID 14 (V): -0.442 -0.013 -0.462 -1.154 -0.004 -0.479 RESID 15 (A): -1.019 0.137 0.941 0.445 -0.109 0.692 RESID 16 (M): -2.316 -0.253 -0.158 1.529 -0.220 0.040 RESID 17 (A): -0.274 -0.028 -0.753 -0.388 0.345 -0.289 RESID 18 (F): -1.483 -0.145 -1.501 -0.963 0.340 -0.663 RESID 19 (Q): -2.688 -0.249 0.212 0.397 -0.057 -0.173 RESID 20 (N): 0.694 -0.290 0.759 0.130 -1.183 -0.373 RESID 21 (P): ----- -0.195 0.226 -0.676 -0.044 ----- RESID 22 (R): -0.931 0.091 0.282 0.139 1.236 -0.603 RESID 23 (V): 0.195 -0.128 -0.100 -0.458 0.126 -0.362 RESID 24 (Q): -1.717 -0.101 -0.175 0.518 -0.565 -0.237 RESID 25 (A): -1.078 0.058 1.179 0.365 -0.407 -0.629 RESID 26 (A): -1.409 0.310 0.298 0.814 0.520 0.119 RESID 27 (L): -0.702 -0.225 0.953 0.309 -0.990 0.265 RESID 28 (M): -0.017 0.117 1.529 0.528 -0.383 -0.295 RESID 29 (E): 0.565 0.022 1.239 0.558 0.572 -0.051 RESID 30 (C): -1.036 0.156 -0.535 0.672 -0.421 0.404 RESID 31 (S): -0.188 -0.009 -0.761 -0.047 -0.278 0.111 RESID 32 (E): -1.242 -0.025 0.442 -0.414 -0.431 -0.969 RESID 33 (N): 0.928 0.083 0.382 -1.148 2.643 -0.338 RESID 34 (P): ----- 0.351 1.048 -0.290 0.033 ----- RESID 35 (M): -0.443 0.080 1.854 1.180 -0.330 -0.017 RESID 36 (N): -1.528 0.220 -0.852 -0.965 0.822 0.045 RESID 37 (I): 0.551 0.244 0.370 -0.554 -0.076 0.316 RESID 38 (M): 1.555 0.049 0.918 0.247 0.084 -0.386 RESID 39 (K): -0.903 -0.178 -1.054 0.195 -1.605 0.145 RESID 40 (Y): -2.669 0.238 -2.422 -0.204 2.977 0.279 RESID 41 (Q): -3.307 0.260 -0.917 0.563 1.673 -0.741 RESID 42 (N): -0.935 0.097 -1.266 -1.714 -0.572 0.618 RESID 43 (D): 0.945 -0.017 -1.451 -0.261 0.835 -0.004 RESID 44 (K): 0.473 -0.004 -0.575 -0.141 0.090 0.463 RESID 45 (E): -2.717 -0.038 -0.067 0.037 0.603 0.221 RESID 46 (V): -2.472 -0.241 -0.301 0.349 0.869 -0.309 RESID 47 (M): -2.668 0.348 0.570 -1.349 -0.755 0.455 RESID 48 (D): 0.127 0.063 -0.167 -0.179 -0.492 0.444 RESID 49 (V): -0.703 -0.176 -0.109 -0.077 -0.701 -0.250 RESID 50 (F): 0.505 -0.069 0.228 -0.095 -0.072 -0.687 RESID 51 (N): 0.272 -0.102 0.829 0.880 -0.078 0.056 RESID 52 (K): -0.695 -0.094 0.219 -0.335 -0.453 0.555 RESID 53 (I): -1.839 0.292 0.987 0.980 0.474 -0.151 RESID 54 (S): 2.092 -0.203 0.171 1.125 -0.995 0.378 RESID 55 (Q): -1.457 -0.174 -0.667 -0.835 -0.632 -0.138 RESID 56 (L): -0.567 -0.182 0.124 -0.045 0.414 -0.488 RESID 57 (F): 1.096 -0.081 -1.461 0.643 0.513 -0.362 RESID 58 (P): ----- 0.215 0.884 -0.797 -1.132 ----- RESID 59 (G): 5.387 ----- 1.614 0.466 ----- 0.560 RESID 60 (M): 0.430 0.168 0.335 1.081 1.519 0.088 RESID 61 (T): -4.604 0.096 -1.323 -1.360 1.722 -0.374 DATA CS_STAT_INFO N RMS: 1.916 ppm Count: 56 Average Difference: 0.736 +/- 1.785 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 59 Average Difference: 0.007 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 60 Average Difference: -0.066 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 60 Average Difference: -0.010 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 59 Average Difference: -0.081 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 56 Average Difference: 0.081 +/- 0.395 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.566 -6.485 RESID 2 (E): HA 3.860 3.860 4.061 -0.201 RESID 2 (E): C 179.259 179.259 178.676 0.583 RESID 2 (E): CA 60.360 60.360 59.210 1.150 RESID 2 (E): CB 28.726 28.726 29.003 -0.277 RESID 2 (E): H 8.756 8.756 8.984 -0.228 RESID 3 (E): N 120.051 120.051 118.659 1.392 RESID 3 (E): HA 4.016 4.016 4.057 -0.041 RESID 3 (E): C 178.863 178.863 178.609 0.254 RESID 3 (E): CA 59.006 59.006 59.395 -0.390 RESID 3 (E): CB 30.365 30.365 29.299 1.066 RESID 3 (E): H 7.722 7.722 8.507 -0.785 RESID 4 (V): N 120.223 120.223 119.554 0.669 RESID 4 (V): HA 3.509 3.509 3.717 -0.208 RESID 4 (V): C 177.687 177.687 178.404 -0.717 RESID 4 (V): CA 66.667 66.667 65.594 1.073 RESID 4 (V): CB 31.541 31.541 31.857 -0.316 RESID 4 (V): H 7.815 7.815 7.452 0.363 RESID 5 (I): N 118.475 118.475 119.956 -1.481 RESID 5 (I): HA 3.500 3.500 3.585 -0.085 RESID 5 (I): C 177.638 177.638 177.735 -0.097 RESID 5 (I): CA 64.361 64.361 65.215 -0.854 RESID 5 (I): CB 37.136 37.136 37.134 0.002 RESID 5 (I): H 8.293 8.293 8.242 0.051 RESID 6 (S): N 113.327 113.327 114.907 -1.580 RESID 6 (S): HA 4.034 4.034 4.224 -0.190 RESID 6 (S): C 176.398 176.398 176.148 0.250 RESID 6 (S): CA 61.781 61.781 61.052 0.729 RESID 6 (S): CB 62.770 62.770 62.994 -0.224 RESID 6 (S): H 7.740 7.740 7.811 -0.071 RESID 7 (K): N 119.755 119.755 121.287 -1.532 RESID 7 (K): HA 4.143 4.143 4.130 0.013 RESID 7 (K): C 179.622 179.622 178.785 0.837 RESID 7 (K): CA 58.006 58.006 58.410 -0.404 RESID 7 (K): CB 31.742 31.742 31.801 -0.059 RESID 7 (K): H 7.523 7.523 7.836 -0.313 RESID 8 (I): N 119.544 119.544 120.805 -1.261 RESID 8 (I): HA 3.643 3.643 3.600 0.043 RESID 8 (I): C 177.510 177.510 177.056 0.454 RESID 8 (I): CA 65.180 65.180 64.361 0.819 RESID 8 (I): CB 37.461 37.461 37.805 -0.344 RESID 8 (I): H 8.132 8.132 7.279 0.853 RESID 9 (M): N 114.616 114.616 118.177 -3.561 RESID 9 (M): HA 4.104 4.104 4.081 0.023 RESID 9 (M): C 177.018 177.018 176.743 0.275 RESID 9 (M): CA 56.601 56.601 57.447 -0.846 RESID 9 (M): CB 31.479 31.479 31.812 -0.333 RESID 9 (M): H 7.835 7.835 7.548 0.287 RESID 10 (E): N 116.206 116.206 119.547 -3.341 RESID 10 (E): HA 4.152 4.152 4.099 0.053 RESID 10 (E): C 176.263 176.263 177.254 -0.991 RESID 10 (E): CA 57.083 57.083 57.896 -0.813 RESID 10 (E): CB 30.010 30.010 29.756 0.254 RESID 10 (E): H 7.318 7.318 7.726 -0.408 RESID 11 (N): N 119.007 119.007 119.319 -0.312 RESID 11 (N): HA 5.141 5.141 5.142 -0.001 RESID 11 (N): C 173.093 173.093 173.467 -0.374 RESID 11 (N): CA 50.709 50.709 50.004 0.705 RESID 11 (N): CB 40.100 40.100 38.844 1.256 RESID 11 (N): H 7.707 7.707 7.725 -0.018 RESID 12 (P): HA 4.283 4.283 4.067 0.216 RESID 12 (P): C 177.932 177.932 177.707 0.225 RESID 12 (P): CA 65.228 65.228 65.249 -0.021 RESID 12 (P): CB 32.008 32.008 31.727 0.281 RESID 13 (D): N 116.410 116.410 117.003 -0.593 RESID 13 (D): HA 4.425 4.425 4.481 -0.056 RESID 13 (D): C 178.456 178.456 178.474 -0.018 RESID 13 (D): CA 56.809 56.809 57.090 -0.281 RESID 13 (D): CB 39.939 39.939 40.791 -0.852 RESID 13 (D): H 8.218 8.218 8.436 -0.218 RESID 14 (V): N 120.053 120.053 120.254 -0.201 RESID 14 (V): HA 3.782 3.782 3.863 -0.081 RESID 14 (V): C 177.045 177.045 177.907 -0.862 RESID 14 (V): CA 64.350 64.350 65.272 -0.922 RESID 14 (V): CB 31.761 31.761 31.127 0.634 RESID 14 (V): H 7.722 7.722 8.191 -0.469 RESID 15 (A): N 121.814 121.814 123.093 -1.279 RESID 15 (A): HA 3.922 3.922 3.799 0.123 RESID 15 (A): C 180.315 180.315 179.507 0.808 RESID 15 (A): CA 55.654 55.654 55.241 0.413 RESID 15 (A): CB 18.177 18.177 18.231 -0.054 RESID 15 (A): H 8.245 8.245 7.736 0.509 RESID 16 (M): N 114.438 114.438 116.031 -1.593 RESID 16 (M): HA 4.234 4.234 4.598 -0.364 RESID 16 (M): C 178.930 178.930 179.210 -0.280 RESID 16 (M): CA 58.011 58.011 56.988 1.023 RESID 16 (M): CB 32.027 32.027 32.226 -0.199 RESID 16 (M): H 7.878 7.878 7.824 0.054 RESID 17 (A): N 123.280 123.280 123.815 -0.535 RESID 17 (A): HA 4.178 4.178 4.189 -0.011 RESID 17 (A): C 179.091 179.091 179.761 -0.670 RESID 17 (A): CA 54.563 54.563 55.008 -0.445 RESID 17 (A): CB 18.391 18.391 18.057 0.334 RESID 17 (A): H 7.647 7.647 7.991 -0.344 RESID 18 (F): N 114.808 114.808 115.829 -1.021 RESID 18 (F): HA 4.118 4.118 4.219 -0.101 RESID 18 (F): C 175.169 175.169 176.454 -1.285 RESID 18 (F): CA 59.434 59.434 60.606 -1.172 RESID 18 (F): CB 39.043 39.043 38.654 0.389 RESID 18 (F): H 8.032 8.032 8.579 -0.547 RESID 19 (Q): N 114.221 114.221 117.112 -2.891 RESID 19 (Q): HA 4.067 4.067 4.355 -0.288 RESID 19 (Q): C 175.843 175.843 175.486 0.357 RESID 19 (Q): CA 56.147 56.147 55.519 0.628 RESID 19 (Q): CB 28.620 28.620 28.767 -0.147 RESID 19 (Q): H 7.414 7.414 7.600 -0.186 RESID 20 (N): N 119.994 119.994 119.378 0.616 RESID 20 (N): HA 4.883 4.883 5.194 -0.311 RESID 20 (N): C 174.726 174.726 174.022 0.704 RESID 20 (N): CA 50.601 50.601 50.365 0.236 RESID 20 (N): CB 39.257 39.257 40.584 -1.327 RESID 20 (N): H 7.497 7.497 7.983 -0.486 RESID 21 (P): HA 4.189 4.189 4.355 -0.166 RESID 21 (P): C 178.747 178.747 178.169 0.578 RESID 21 (P): CA 65.046 65.046 65.688 -0.642 RESID 21 (P): CB 32.121 32.121 32.058 0.063 RESID 22 (R): N 117.899 117.899 118.624 -0.725 RESID 22 (R): HA 4.093 4.093 4.052 0.041 RESID 22 (R): C 178.827 178.827 178.565 0.262 RESID 22 (R): CA 58.986 58.986 58.395 0.591 RESID 22 (R): CB 30.431 30.431 28.913 1.518 RESID 22 (R): H 8.066 8.066 8.782 -0.716 RESID 23 (V): N 119.694 119.694 120.399 -0.705 RESID 23 (V): HA 3.384 3.384 3.635 -0.251 RESID 23 (V): C 177.319 177.319 177.605 -0.286 RESID 23 (V): CA 65.748 65.748 66.340 -0.592 RESID 23 (V): CB 31.521 31.521 31.271 0.250 RESID 23 (V): H 7.199 7.199 7.490 -0.291 RESID 24 (Q): N 117.842 117.842 119.619 -1.777 RESID 24 (Q): HA 3.633 3.633 3.773 -0.140 RESID 24 (Q): C 177.902 177.902 178.170 -0.268 RESID 24 (Q): CA 59.669 59.669 59.236 0.433 RESID 24 (Q): CB 28.020 28.020 28.598 -0.578 RESID 24 (Q): H 7.790 7.790 8.177 -0.387 RESID 25 (A): N 119.267 119.267 120.806 -1.539 RESID 25 (A): HA 4.046 4.046 4.140 -0.094 RESID 25 (A): C 179.854 179.854 179.225 0.629 RESID 25 (A): CA 55.046 55.046 54.494 0.552 RESID 25 (A): CB 17.824 17.824 17.980 -0.156 RESID 25 (A): H 7.808 7.808 8.350 -0.542 RESID 26 (A): N 120.738 120.738 122.364 -1.626 RESID 26 (A): HA 3.921 3.921 3.712 0.209 RESID 26 (A): C 179.988 179.988 179.642 0.346 RESID 26 (A): CA 55.199 55.199 54.518 0.681 RESID 26 (A): CB 18.171 18.171 18.349 -0.178 RESID 26 (A): H 7.500 7.500 7.451 0.049 RESID 27 (L): N 118.511 118.511 119.083 -0.572 RESID 27 (L): HA 3.913 3.913 4.132 -0.219 RESID 27 (L): C 179.923 179.923 178.996 0.927 RESID 27 (L): CA 58.059 58.059 57.720 0.339 RESID 27 (L): CB 40.928 40.928 41.876 -0.948 RESID 27 (L): H 8.324 8.324 8.566 -0.242 RESID 28 (M): N 118.681 118.681 117.923 0.758 RESID 28 (M): HA 4.144 4.144 4.092 0.052 RESID 28 (M): C 179.635 179.635 178.410 1.225 RESID 28 (M): CA 58.734 58.734 58.070 0.664 RESID 28 (M): CB 31.901 31.901 32.277 -0.376 RESID 28 (M): H 8.127 8.127 8.207 -0.080 RESID 29 (E): N 119.813 119.813 118.358 1.455 RESID 29 (E): HA 4.226 4.226 4.146 0.080 RESID 29 (E): C 180.544 180.544 179.009 1.535 RESID 29 (E): CA 59.696 59.696 58.668 1.028 RESID 29 (E): CB 29.677 29.677 29.902 -0.225 RESID 29 (E): H 8.302 8.302 8.227 0.075 RESID 30 (C): N 118.465 118.465 119.684 -1.219 RESID 30 (C): HA 4.453 4.453 4.494 -0.041 RESID 30 (C): C 175.357 175.357 176.043 -0.686 RESID 30 (C): CA 62.482 62.482 61.853 0.629 RESID 30 (C): CB 26.790 26.790 26.870 -0.080 RESID 30 (C): H 8.465 8.465 8.139 0.326 RESID 31 (S): N 114.366 114.366 114.679 -0.313 RESID 31 (S): HA 4.174 4.174 4.220 -0.046 RESID 31 (S): C 175.371 175.371 176.160 -0.789 RESID 31 (S): CA 60.932 60.932 60.927 0.005 RESID 31 (S): CB 62.749 62.749 62.830 -0.081 RESID 31 (S): H 7.859 7.859 7.744 0.115 RESID 32 (E): N 119.996 119.996 121.332 -1.336 RESID 32 (E): HA 4.204 4.204 4.210 -0.006 RESID 32 (E): C 176.983 176.983 176.977 0.006 RESID 32 (E): CA 57.972 57.972 58.344 -0.372 RESID 32 (E): CB 30.077 30.077 30.405 -0.328 RESID 32 (E): H 7.254 7.254 8.000 -0.746 RESID 33 (N): N 113.026 113.026 112.374 0.652 RESID 33 (N): HA 4.973 4.973 4.847 0.126 RESID 33 (N): C 173.504 173.504 173.079 0.425 RESID 33 (N): CA 50.736 50.736 52.451 -1.715 RESID 33 (N): CB 39.485 39.485 39.685 -0.200 RESID 33 (N): H 7.370 7.370 7.534 -0.164 RESID 34 (P): HA 4.574 4.574 4.334 0.240 RESID 34 (P): C 178.270 178.270 177.246 1.024 RESID 34 (P): CA 64.827 64.827 65.009 -0.182 RESID 34 (P): CB 31.754 31.754 32.026 -0.273 RESID 35 (M): N 115.258 115.258 113.070 2.188 RESID 35 (M): HA 4.330 4.330 4.217 0.113 RESID 35 (M): C 178.569 178.569 176.648 1.921 RESID 35 (M): CA 57.050 57.050 56.732 0.318 RESID 35 (M): CB 31.300 31.300 31.007 0.293 RESID 35 (M): H 7.962 7.962 7.787 0.175 RESID 36 (N): N 117.357 117.357 118.504 -1.147 RESID 36 (N): HA 4.573 4.573 4.581 -0.008 RESID 36 (N): C 176.470 176.470 177.687 -1.217 RESID 36 (N): CA 55.126 55.126 55.411 -0.285 RESID 36 (N): CB 38.442 38.442 37.673 0.769 RESID 36 (N): H 8.462 8.462 8.105 0.357 RESID 37 (I): N 121.622 121.622 122.882 -1.260 RESID 37 (I): HA 4.110 4.110 3.813 0.297 RESID 37 (I): C 177.331 177.331 176.892 0.439 RESID 37 (I): CA 62.588 62.588 63.130 -0.542 RESID 37 (I): CB 38.015 38.015 37.785 0.230 RESID 37 (I): H 7.820 7.820 7.454 0.366 RESID 38 (M): N 118.071 118.071 116.067 2.004 RESID 38 (M): HA 4.174 4.174 4.074 0.100 RESID 38 (M): C 178.456 178.456 177.339 1.117 RESID 38 (M): CA 57.563 57.563 57.253 0.310 RESID 38 (M): CB 31.533 31.533 31.454 0.079 RESID 38 (M): H 7.479 7.479 7.626 -0.147 RESID 39 (K): N 117.427 117.427 116.154 1.273 RESID 39 (K): HA 3.947 3.947 4.162 -0.215 RESID 39 (K): C 177.456 177.456 177.452 0.004 RESID 39 (K): CA 58.012 58.012 57.002 1.010 RESID 39 (K): CB 31.773 31.773 33.826 -2.053 RESID 39 (K): H 7.580 7.580 7.662 -0.082 RESID 40 (Y): N 116.049 116.049 119.101 -3.052 RESID 40 (Y): HA 4.530 4.530 4.860 -0.330 RESID 40 (Y): C 175.635 175.635 176.359 -0.724 RESID 40 (Y): CA 58.398 58.398 57.523 0.875 RESID 40 (Y): CB 39.490 39.490 37.095 2.395 RESID 40 (Y): H 7.651 7.651 7.115 0.536 RESID 41 (Q): N 116.626 116.626 117.356 -0.730 RESID 41 (Q): HA 4.333 4.333 3.992 0.341 RESID 41 (Q): C 175.887 175.887 176.701 -0.814 RESID 41 (Q): CA 58.586 58.586 58.340 0.246 RESID 41 (Q): CB 29.047 29.047 28.583 0.464 RESID 41 (Q): H 7.001 7.001 7.666 -0.665 RESID 42 (N): N 114.491 114.491 113.994 0.497 RESID 42 (N): HA 4.862 4.862 4.603 0.259 RESID 42 (N): C 173.784 173.784 175.323 -1.539 RESID 42 (N): CA 52.532 52.532 53.418 -0.886 RESID 42 (N): CB 38.588 38.588 38.560 0.028 RESID 42 (N): H 8.281 8.281 7.842 0.439 RESID 43 (D): N 122.981 122.981 121.841 1.140 RESID 43 (D): HA 4.755 4.755 4.653 0.102 RESID 43 (D): C 174.773 174.773 176.467 -1.694 RESID 43 (D): CA 52.607 52.607 53.779 -1.172 RESID 43 (D): CB 41.369 41.369 40.775 0.594 RESID 43 (D): H 7.960 7.960 7.527 0.433 RESID 44 (K): N 125.893 125.893 127.727 -1.834 RESID 44 (K): HA 3.860 3.860 3.897 -0.037 RESID 44 (K): C 177.796 177.796 178.296 -0.500 RESID 44 (K): CA 59.796 59.796 59.580 0.216 RESID 44 (K): CB 32.536 32.536 32.544 -0.008 RESID 44 (K): H 8.361 8.361 8.109 0.252 RESID 45 (E): N 116.698 116.698 118.309 -1.611 RESID 45 (E): HA 4.067 4.067 4.118 -0.051 RESID 45 (E): C 178.724 178.724 178.971 -0.247 RESID 45 (E): CA 59.455 59.455 59.471 -0.016 RESID 45 (E): CB 29.757 29.757 29.250 0.507 RESID 45 (E): H 8.127 8.127 7.964 0.163 RESID 46 (V): N 117.476 117.476 119.599 -2.123 RESID 46 (V): HA 3.414 3.414 3.761 -0.347 RESID 46 (V): C 177.879 177.879 178.032 -0.153 RESID 46 (V): CA 66.430 66.430 66.244 0.186 RESID 46 (V): CB 32.028 32.028 31.589 0.439 RESID 46 (V): H 7.452 7.452 7.609 -0.157 RESID 47 (M): N 117.027 117.027 120.427 -3.400 RESID 47 (M): HA 4.479 4.479 4.054 0.425 RESID 47 (M): C 179.307 179.307 178.551 0.756 RESID 47 (M): CA 56.809 56.809 60.079 -3.270 RESID 47 (M): CB 30.371 30.371 32.148 -1.776 RESID 47 (M): H 8.542 8.542 8.160 0.382 RESID 48 (D): N 119.811 119.811 119.366 0.445 RESID 48 (D): HA 4.492 4.492 4.443 0.049 RESID 48 (D): C 179.136 179.136 179.198 -0.062 RESID 48 (D): CA 57.571 57.571 57.790 -0.219 RESID 48 (D): CB 40.453 40.453 40.447 0.006 RESID 48 (D): H 8.580 8.580 8.158 0.422 RESID 49 (V): N 118.816 118.816 120.112 -1.296 RESID 49 (V): HA 3.638 3.638 3.775 -0.137 RESID 49 (V): C 177.777 177.777 177.606 0.171 RESID 49 (V): CA 66.457 66.457 66.335 0.122 RESID 49 (V): CB 31.066 31.066 31.902 -0.836 RESID 49 (V): H 7.319 7.319 7.610 -0.291 RESID 50 (F): N 120.305 120.305 119.222 1.083 RESID 50 (F): HA 4.136 4.136 4.241 -0.105 RESID 50 (F): C 178.505 178.505 178.111 0.394 RESID 50 (F): CA 61.540 61.540 62.530 -0.990 RESID 50 (F): CB 38.309 38.309 38.973 -0.664 RESID 50 (F): H 8.529 8.529 9.083 -0.554 RESID 51 (N): N 117.888 117.888 118.050 -0.162 RESID 51 (N): HA 4.415 4.415 4.540 -0.125 RESID 51 (N): C 177.863 177.863 177.145 0.718 RESID 51 (N): CA 56.168 56.168 56.084 0.084 RESID 51 (N): CB 38.309 38.309 38.725 -0.416 RESID 51 (N): H 8.886 8.886 8.622 0.264 RESID 52 (K): N 120.120 120.120 121.205 -1.085 RESID 52 (K): HA 4.110 4.110 4.042 0.068 RESID 52 (K): C 179.002 179.002 178.337 0.665 RESID 52 (K): CA 58.974 58.974 59.258 -0.284 RESID 52 (K): CB 32.055 32.055 32.260 -0.205 RESID 52 (K): H 7.760 7.760 7.093 0.667 RESID 53 (I): N 117.988 117.988 119.729 -1.741 RESID 53 (I): HA 3.757 3.757 3.464 0.293 RESID 53 (I): C 177.686 177.686 177.572 0.114 RESID 53 (I): CA 65.041 65.041 64.870 0.171 RESID 53 (I): CB 37.667 37.667 37.791 -0.124 RESID 53 (I): H 8.400 8.400 8.618 -0.218 RESID 54 (S): N 114.267 114.267 115.097 -0.830 RESID 54 (S): HA 4.050 4.050 4.402 -0.352 RESID 54 (S): C 175.690 175.690 176.744 -1.054 RESID 54 (S): CA 61.417 61.417 61.303 0.114 RESID 54 (S): CB 62.922 62.922 63.104 -0.182 RESID 54 (S): H 8.042 8.042 7.733 0.309 RESID 55 (Q): N 118.045 118.045 120.681 -2.636 RESID 55 (Q): HA 4.140 4.140 4.073 0.067 RESID 55 (Q): C 177.193 177.193 177.906 -0.713 RESID 55 (Q): CA 57.082 57.082 58.079 -0.997 RESID 55 (Q): CB 28.720 28.720 28.739 -0.019 RESID 55 (Q): H 7.415 7.415 7.590 -0.175 RESID 56 (L): N 118.492 118.492 117.558 0.934 RESID 56 (L): HA 4.033 4.033 4.119 -0.086 RESID 56 (L): C 176.578 176.578 176.566 0.012 RESID 56 (L): CA 55.905 55.905 56.019 -0.114 RESID 56 (L): CB 42.549 42.549 42.706 -0.157 RESID 56 (L): H 7.732 7.732 7.799 -0.067 RESID 57 (F): N 116.774 116.774 115.994 0.780 RESID 57 (F): HA 4.892 4.892 4.967 -0.075 RESID 57 (F): C 173.125 173.125 174.741 -1.616 RESID 57 (F): CA 55.211 55.211 53.599 1.612 RESID 57 (F): CB 39.023 39.023 38.000 1.023 RESID 57 (F): H 7.629 7.629 7.323 0.306 RESID 58 (P): HA 4.480 4.480 4.367 0.113 RESID 58 (P): C 178.090 178.090 176.947 1.143 RESID 58 (P): CA 63.972 63.972 64.500 -0.528 RESID 58 (P): CB 30.927 30.927 31.686 -0.759 RESID 59 (G): N 108.335 108.335 107.007 1.328 RESID 59 (G): C 174.930 174.930 173.320 1.610 RESID 59 (G): CA 45.384 45.384 45.366 0.018 RESID 59 (G): H 8.411 8.411 8.337 0.074 RESID 60 (M): N 119.206 119.206 122.267 -3.061 RESID 60 (M): HA 4.467 4.467 4.577 -0.110 RESID 60 (M): C 176.320 176.320 174.736 1.584 RESID 60 (M): CA 56.395 56.395 55.855 0.540 RESID 60 (M): CB 32.964 32.964 32.614 0.350 RESID 60 (M): H 8.053 8.053 7.694 0.359 RESID 61 (T): N 111.041 111.041 117.271 -6.230 RESID 61 (T): HA 4.402 4.402 4.317 0.085 RESID 61 (T): C 173.976 173.976 175.637 -1.661 RESID 61 (T): CA 61.233 61.233 61.780 -0.547 RESID 61 (T): CB 70.120 70.120 67.744 2.376 RESID 61 (T): H 7.880 7.880 8.509 -0.629 N HA C CA CB H RESID 3 (E): 1.392 -0.041 0.254 -0.390 1.066 -0.785 RESID 4 (V): 0.669 -0.208 -0.717 1.073 -0.316 0.363 RESID 5 (I): -1.481 -0.085 -0.097 -0.854 0.002 0.051 RESID 6 (S): -1.580 -0.190 0.250 0.729 -0.224 -0.071 RESID 7 (K): -1.532 0.013 0.837 -0.404 -0.059 -0.313 RESID 8 (I): -1.261 0.043 0.454 0.819 -0.344 0.853 RESID 9 (M): -3.561 0.023 0.275 -0.846 -0.333 0.287 RESID 10 (E): -3.341 0.053 -0.991 -0.813 0.254 -0.408 RESID 11 (N): -0.312 -0.001 -0.374 0.705 1.256 -0.018 RESID 12 (P): ----- 0.216 0.225 -0.021 0.281 ----- RESID 13 (D): -0.593 -0.056 -0.018 -0.281 -0.852 -0.218 RESID 14 (V): -0.201 -0.081 -0.862 -0.922 0.634 -0.469 RESID 15 (A): -1.279 0.123 0.808 0.413 -0.054 0.509 RESID 16 (M): -1.593 -0.364 -0.280 1.023 -0.199 0.054 RESID 17 (A): -0.535 -0.011 -0.670 -0.445 0.334 -0.344 RESID 18 (F): -1.021 -0.101 -1.285 -1.172 0.389 -0.547 RESID 19 (Q): -2.891 -0.288 0.357 0.628 -0.147 -0.186 RESID 20 (N): 0.616 -0.311 0.704 0.236 -1.327 -0.486 RESID 21 (P): ----- -0.166 0.578 -0.642 0.063 ----- RESID 22 (R): -0.725 0.041 0.262 0.591 1.518 -0.716 RESID 23 (V): -0.705 -0.251 -0.286 -0.592 0.250 -0.291 RESID 24 (Q): -1.777 -0.140 -0.268 0.433 -0.578 -0.387 RESID 25 (A): -1.539 -0.094 0.629 0.552 -0.156 -0.542 RESID 26 (A): -1.626 0.209 0.346 0.681 -0.178 0.049 RESID 27 (L): -0.572 -0.219 0.927 0.339 -0.948 -0.242 RESID 28 (M): 0.758 0.052 1.225 0.664 -0.376 -0.080 RESID 29 (E): 1.455 0.080 1.535 1.028 -0.225 0.075 RESID 30 (C): -1.219 -0.041 -0.686 0.629 -0.080 0.326 RESID 31 (S): -0.313 -0.046 -0.789 0.005 -0.081 0.115 RESID 32 (E): -1.336 -0.006 0.006 -0.372 -0.328 -0.746 RESID 33 (N): 0.652 0.126 0.425 -1.715 -0.200 -0.164 RESID 34 (P): ----- 0.240 1.024 -0.182 -0.273 ----- RESID 35 (M): 2.188 0.113 1.921 0.318 0.293 0.175 RESID 36 (N): -1.147 -0.008 -1.217 -0.285 0.769 0.357 RESID 37 (I): -1.260 0.297 0.439 -0.542 0.230 0.366 RESID 38 (M): 2.004 0.100 1.117 0.310 0.079 -0.147 RESID 39 (K): 1.273 -0.215 0.004 1.010 -2.053 -0.082 RESID 40 (Y): -3.052 -0.330 -0.724 0.875 2.395 0.536 RESID 41 (Q): -0.730 0.341 -0.814 0.246 0.464 -0.665 RESID 42 (N): 0.497 0.259 -1.539 -0.886 0.028 0.439 RESID 43 (D): 1.140 0.102 -1.694 -1.172 0.594 0.433 RESID 44 (K): -1.834 -0.037 -0.500 0.216 -0.008 0.252 RESID 45 (E): -1.611 -0.051 -0.247 -0.016 0.507 0.163 RESID 46 (V): -2.123 -0.347 -0.153 0.186 0.439 -0.157 RESID 47 (M): -3.400 0.425 0.756 -3.270 -1.776 0.382 RESID 48 (D): 0.445 0.049 -0.062 -0.219 0.006 0.422 RESID 49 (V): -1.296 -0.137 0.171 0.122 -0.836 -0.291 RESID 50 (F): 1.083 -0.105 0.394 -0.990 -0.664 -0.554 RESID 51 (N): -0.162 -0.125 0.718 0.084 -0.416 0.264 RESID 52 (K): -1.085 0.068 0.665 -0.284 -0.205 0.667 RESID 53 (I): -1.741 0.293 0.114 0.171 -0.124 -0.218 RESID 54 (S): -0.830 -0.352 -1.054 0.114 -0.182 0.309 RESID 55 (Q): -2.636 0.067 -0.713 -0.997 -0.019 -0.175 RESID 56 (L): 0.934 -0.086 0.012 -0.114 -0.157 -0.067 RESID 57 (F): 0.780 -0.075 -1.616 1.612 1.023 0.306 RESID 58 (P): ----- 0.113 1.143 -0.528 -0.759 ----- RESID 59 (G): 1.328 ----- 1.610 0.018 ----- 0.074 RESID 60 (M): -3.061 -0.110 1.584 0.540 0.350 0.359 RESID 61 (T): -6.230 0.085 -1.661 -0.547 2.376 -0.629 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 56 Average Difference: 0.937 +/- 1.766 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 59 Average Difference: 0.023 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 60 Average Difference: -0.051 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.806 ppm Count: 60 Average Difference: 0.033 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 0.763 ppm Count: 59 Average Difference: -0.014 +/- 0.769 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 56 Average Difference: 0.036 +/- 0.391 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.558 -6.477 RESID 2 (E): HA 3.860 3.860 4.079 -0.219 RESID 2 (E): C 179.259 179.259 178.654 0.605 RESID 2 (E): CA 60.360 60.360 59.177 1.183 RESID 2 (E): CB 28.726 28.726 29.044 -0.318 RESID 2 (E): H 8.756 8.756 8.993 -0.237 RESID 3 (E): N 120.051 120.051 119.323 0.728 RESID 3 (E): HA 4.016 4.016 4.070 -0.054 RESID 3 (E): C 178.863 178.863 178.481 0.382 RESID 3 (E): CA 59.006 59.006 59.366 -0.360 RESID 3 (E): CB 30.365 30.365 29.358 1.007 RESID 3 (E): H 7.722 7.722 8.557 -0.835 RESID 4 (V): N 120.223 120.223 118.769 1.454 RESID 4 (V): HA 3.509 3.509 3.699 -0.190 RESID 4 (V): C 177.687 177.687 178.408 -0.721 RESID 4 (V): CA 66.667 66.667 65.907 0.760 RESID 4 (V): CB 31.541 31.541 31.907 -0.366 RESID 4 (V): H 7.815 7.815 7.377 0.438 RESID 5 (I): N 118.475 118.475 119.036 -0.561 RESID 5 (I): HA 3.500 3.500 3.590 -0.090 RESID 5 (I): C 177.638 177.638 177.973 -0.335 RESID 5 (I): CA 64.361 64.361 64.917 -0.556 RESID 5 (I): CB 37.136 37.136 37.309 -0.173 RESID 5 (I): H 8.293 8.293 8.085 0.208 RESID 6 (S): N 113.327 113.327 114.883 -1.556 RESID 6 (S): HA 4.034 4.034 4.238 -0.204 RESID 6 (S): C 176.398 176.398 176.316 0.082 RESID 6 (S): CA 61.781 61.781 61.334 0.447 RESID 6 (S): CB 62.770 62.770 62.841 -0.071 RESID 6 (S): H 7.740 7.740 7.880 -0.140 RESID 7 (K): N 119.755 119.755 122.363 -2.608 RESID 7 (K): HA 4.143 4.143 4.212 -0.069 RESID 7 (K): C 179.622 179.622 178.682 0.940 RESID 7 (K): CA 58.006 58.006 58.755 -0.749 RESID 7 (K): CB 31.742 31.742 32.539 -0.797 RESID 7 (K): H 7.523 7.523 7.848 -0.325 RESID 8 (I): N 119.544 119.544 120.166 -0.622 RESID 8 (I): HA 3.643 3.643 3.700 -0.057 RESID 8 (I): C 177.510 177.510 177.828 -0.318 RESID 8 (I): CA 65.180 65.180 63.601 1.579 RESID 8 (I): CB 37.461 37.461 36.072 1.389 RESID 8 (I): H 8.132 8.132 8.110 0.022 RESID 9 (M): N 114.616 114.616 118.185 -3.569 RESID 9 (M): HA 4.104 4.104 4.227 -0.123 RESID 9 (M): C 177.018 177.018 177.090 -0.072 RESID 9 (M): CA 56.601 56.601 57.376 -0.775 RESID 9 (M): CB 31.479 31.479 31.624 -0.145 RESID 9 (M): H 7.835 7.835 7.660 0.175 RESID 10 (E): N 116.206 116.206 119.000 -2.794 RESID 10 (E): HA 4.152 4.152 4.085 0.067 RESID 10 (E): C 176.263 176.263 177.036 -0.773 RESID 10 (E): CA 57.083 57.083 57.042 0.041 RESID 10 (E): CB 30.010 30.010 29.837 0.173 RESID 10 (E): H 7.318 7.318 8.600 -1.282 RESID 11 (N): N 119.007 119.007 118.168 0.839 RESID 11 (N): HA 5.141 5.141 5.098 0.043 RESID 11 (N): C 173.093 173.093 173.597 -0.504 RESID 11 (N): CA 50.709 50.709 50.245 0.464 RESID 11 (N): CB 40.100 40.100 39.629 0.471 RESID 11 (N): H 7.707 7.707 7.845 -0.138 RESID 12 (P): HA 4.283 4.283 4.079 0.204 RESID 12 (P): C 177.932 177.932 177.711 0.221 RESID 12 (P): CA 65.228 65.228 64.991 0.237 RESID 12 (P): CB 32.008 32.008 31.672 0.337 RESID 13 (D): N 116.410 116.410 118.506 -2.096 RESID 13 (D): HA 4.425 4.425 4.430 -0.005 RESID 13 (D): C 178.456 178.456 178.119 0.337 RESID 13 (D): CA 56.809 56.809 57.215 -0.406 RESID 13 (D): CB 39.939 39.939 41.150 -1.211 RESID 13 (D): H 8.218 8.218 8.236 -0.018 RESID 14 (V): N 120.053 120.053 120.344 -0.291 RESID 14 (V): HA 3.782 3.782 3.806 -0.024 RESID 14 (V): C 177.045 177.045 177.537 -0.492 RESID 14 (V): CA 64.350 64.350 65.413 -1.063 RESID 14 (V): CB 31.761 31.761 31.753 0.008 RESID 14 (V): H 7.722 7.722 8.002 -0.280 RESID 15 (A): N 121.814 121.814 122.619 -0.805 RESID 15 (A): HA 3.922 3.922 3.755 0.167 RESID 15 (A): C 180.315 180.315 179.462 0.853 RESID 15 (A): CA 55.654 55.654 55.189 0.465 RESID 15 (A): CB 18.177 18.177 18.173 0.004 RESID 15 (A): H 8.245 8.245 7.520 0.725 RESID 16 (M): N 114.438 114.438 116.632 -2.194 RESID 16 (M): HA 4.234 4.234 4.257 -0.023 RESID 16 (M): C 178.930 178.930 178.849 0.081 RESID 16 (M): CA 58.011 58.011 58.515 -0.504 RESID 16 (M): CB 32.027 32.027 32.835 -0.808 RESID 16 (M): H 7.878 7.878 7.754 0.124 RESID 17 (A): N 123.280 123.280 123.580 -0.300 RESID 17 (A): HA 4.178 4.178 4.214 -0.036 RESID 17 (A): C 179.091 179.091 179.680 -0.589 RESID 17 (A): CA 54.563 54.563 54.933 -0.370 RESID 17 (A): CB 18.391 18.391 18.111 0.280 RESID 17 (A): H 7.647 7.647 7.757 -0.110 RESID 18 (F): N 114.808 114.808 116.505 -1.697 RESID 18 (F): HA 4.118 4.118 4.239 -0.121 RESID 18 (F): C 175.169 175.169 176.717 -1.548 RESID 18 (F): CA 59.434 59.434 60.541 -1.107 RESID 18 (F): CB 39.043 39.043 38.712 0.331 RESID 18 (F): H 8.032 8.032 8.707 -0.675 RESID 19 (Q): N 114.221 114.221 116.830 -2.609 RESID 19 (Q): HA 4.067 4.067 4.273 -0.206 RESID 19 (Q): C 175.843 175.843 175.795 0.048 RESID 19 (Q): CA 56.147 56.147 55.972 0.175 RESID 19 (Q): CB 28.620 28.620 28.639 -0.019 RESID 19 (Q): H 7.414 7.414 7.562 -0.148 RESID 20 (N): N 119.994 119.994 119.151 0.843 RESID 20 (N): HA 4.883 4.883 5.157 -0.274 RESID 20 (N): C 174.726 174.726 173.976 0.750 RESID 20 (N): CA 50.601 50.601 50.630 -0.029 RESID 20 (N): CB 39.257 39.257 40.631 -1.374 RESID 20 (N): H 7.497 7.497 7.833 -0.336 RESID 21 (P): HA 4.189 4.189 4.360 -0.171 RESID 21 (P): C 178.747 178.747 178.448 0.299 RESID 21 (P): CA 65.046 65.046 65.575 -0.529 RESID 21 (P): CB 32.121 32.121 32.190 -0.069 RESID 22 (R): N 117.899 117.899 118.801 -0.902 RESID 22 (R): HA 4.093 4.093 3.996 0.097 RESID 22 (R): C 178.827 178.827 178.526 0.301 RESID 22 (R): CA 58.986 58.986 58.974 0.012 RESID 22 (R): CB 30.431 30.431 29.556 0.875 RESID 22 (R): H 8.066 8.066 8.552 -0.486 RESID 23 (V): N 119.694 119.694 119.394 0.300 RESID 23 (V): HA 3.384 3.384 3.529 -0.145 RESID 23 (V): C 177.319 177.319 177.470 -0.151 RESID 23 (V): CA 65.748 65.748 66.050 -0.302 RESID 23 (V): CB 31.521 31.521 31.432 0.089 RESID 23 (V): H 7.199 7.199 7.323 -0.124 RESID 24 (Q): N 117.842 117.842 119.425 -1.583 RESID 24 (Q): HA 3.633 3.633 3.704 -0.071 RESID 24 (Q): C 177.902 177.902 177.881 0.021 RESID 24 (Q): CA 59.669 59.669 58.656 1.013 RESID 24 (Q): CB 28.020 28.020 28.080 -0.060 RESID 24 (Q): H 7.790 7.790 7.824 -0.034 RESID 25 (A): N 119.267 119.267 120.595 -1.328 RESID 25 (A): HA 4.046 4.046 3.965 0.081 RESID 25 (A): C 179.854 179.854 178.762 1.092 RESID 25 (A): CA 55.046 55.046 54.689 0.357 RESID 25 (A): CB 17.824 17.824 18.188 -0.364 RESID 25 (A): H 7.808 7.808 7.983 -0.175 RESID 26 (A): N 120.738 120.738 122.192 -1.454 RESID 26 (A): HA 3.921 3.921 3.668 0.253 RESID 26 (A): C 179.988 179.988 179.646 0.342 RESID 26 (A): CA 55.199 55.199 54.468 0.731 RESID 26 (A): CB 18.171 18.171 17.880 0.291 RESID 26 (A): H 7.500 7.500 7.414 0.086 RESID 27 (L): N 118.511 118.511 119.416 -0.905 RESID 27 (L): HA 3.913 3.913 4.084 -0.171 RESID 27 (L): C 179.923 179.923 179.198 0.725 RESID 27 (L): CA 58.059 58.059 58.219 -0.160 RESID 27 (L): CB 40.928 40.928 41.624 -0.696 RESID 27 (L): H 8.324 8.324 7.976 0.348 RESID 28 (M): N 118.681 118.681 117.084 1.597 RESID 28 (M): HA 4.144 4.144 4.017 0.127 RESID 28 (M): C 179.635 179.635 178.850 0.785 RESID 28 (M): CA 58.734 58.734 57.899 0.835 RESID 28 (M): CB 31.901 31.901 31.525 0.376 RESID 28 (M): H 8.127 8.127 8.334 -0.207 RESID 29 (E): N 119.813 119.813 120.306 -0.493 RESID 29 (E): HA 4.226 4.226 4.177 0.049 RESID 29 (E): C 180.544 180.544 179.299 1.245 RESID 29 (E): CA 59.696 59.696 59.133 0.563 RESID 29 (E): CB 29.677 29.677 29.095 0.582 RESID 29 (E): H 8.302 8.302 8.364 -0.062 RESID 30 (C): N 118.465 118.465 119.439 -0.974 RESID 30 (C): HA 4.453 4.453 4.485 -0.032 RESID 30 (C): C 175.357 175.357 176.017 -0.660 RESID 30 (C): CA 62.482 62.482 61.614 0.868 RESID 30 (C): CB 26.790 26.790 26.770 0.020 RESID 30 (C): H 8.465 8.465 8.089 0.376 RESID 31 (S): N 114.366 114.366 115.107 -0.741 RESID 31 (S): HA 4.174 4.174 4.191 -0.017 RESID 31 (S): C 175.371 175.371 176.305 -0.934 RESID 31 (S): CA 60.932 60.932 61.307 -0.375 RESID 31 (S): CB 62.749 62.749 62.729 0.020 RESID 31 (S): H 7.859 7.859 7.698 0.161 RESID 32 (E): N 119.996 119.996 121.947 -1.951 RESID 32 (E): HA 4.204 4.204 4.284 -0.080 RESID 32 (E): C 176.983 176.983 176.579 0.404 RESID 32 (E): CA 57.972 57.972 57.878 0.094 RESID 32 (E): CB 30.077 30.077 30.529 -0.452 RESID 32 (E): H 7.254 7.254 8.195 -0.941 RESID 33 (N): N 113.026 113.026 113.014 0.012 RESID 33 (N): HA 4.973 4.973 4.883 0.090 RESID 33 (N): C 173.504 173.504 173.091 0.413 RESID 33 (N): CA 50.736 50.736 52.428 -1.692 RESID 33 (N): CB 39.485 39.485 39.582 -0.097 RESID 33 (N): H 7.370 7.370 7.527 -0.157 RESID 34 (P): HA 4.574 4.574 4.351 0.223 RESID 34 (P): C 178.270 178.270 177.154 1.116 RESID 34 (P): CA 64.827 64.827 64.838 -0.011 RESID 34 (P): CB 31.754 31.754 31.971 -0.218 RESID 35 (M): N 115.258 115.258 113.906 1.352 RESID 35 (M): HA 4.330 4.330 4.242 0.088 RESID 35 (M): C 178.569 178.569 177.224 1.345 RESID 35 (M): CA 57.050 57.050 56.541 0.509 RESID 35 (M): CB 31.300 31.300 30.863 0.437 RESID 35 (M): H 7.962 7.962 8.047 -0.085 RESID 36 (N): N 117.357 117.357 119.078 -1.721 RESID 36 (N): HA 4.573 4.573 4.329 0.244 RESID 36 (N): C 176.470 176.470 177.328 -0.858 RESID 36 (N): CA 55.126 55.126 56.162 -1.036 RESID 36 (N): CB 38.442 38.442 37.543 0.899 RESID 36 (N): H 8.462 8.462 8.337 0.125 RESID 37 (I): N 121.622 121.622 122.302 -0.680 RESID 37 (I): HA 4.110 4.110 3.858 0.252 RESID 37 (I): C 177.331 177.331 177.189 0.142 RESID 37 (I): CA 62.588 62.588 62.778 -0.189 RESID 37 (I): CB 38.015 38.015 37.838 0.177 RESID 37 (I): H 7.820 7.820 7.503 0.317 RESID 38 (M): N 118.071 118.071 116.996 1.075 RESID 38 (M): HA 4.174 4.174 4.068 0.106 RESID 38 (M): C 178.456 178.456 177.406 1.050 RESID 38 (M): CA 57.563 57.563 58.459 -0.896 RESID 38 (M): CB 31.533 31.533 32.300 -0.767 RESID 38 (M): H 7.479 7.479 7.587 -0.108 RESID 39 (K): N 117.427 117.427 117.889 -0.462 RESID 39 (K): HA 3.947 3.947 4.107 -0.160 RESID 39 (K): C 177.456 177.456 178.565 -1.109 RESID 39 (K): CA 58.012 58.012 58.163 -0.151 RESID 39 (K): CB 31.773 31.773 33.172 -1.399 RESID 39 (K): H 7.580 7.580 7.662 -0.082 RESID 40 (Y): N 116.049 116.049 119.075 -3.026 RESID 40 (Y): HA 4.530 4.530 4.313 0.217 RESID 40 (Y): C 175.635 175.635 177.910 -2.275 RESID 40 (Y): CA 58.398 58.398 58.760 -0.362 RESID 40 (Y): CB 39.490 39.490 36.687 2.803 RESID 40 (Y): H 7.651 7.651 7.721 -0.070 RESID 41 (Q): N 116.626 116.626 119.574 -2.948 RESID 41 (Q): HA 4.333 4.333 3.968 0.365 RESID 41 (Q): C 175.887 175.887 176.559 -0.672 RESID 41 (Q): CA 58.586 58.586 58.408 0.178 RESID 41 (Q): CB 29.047 29.047 27.631 1.416 RESID 41 (Q): H 7.001 7.001 7.879 -0.878 RESID 42 (N): N 114.491 114.491 114.800 -0.309 RESID 42 (N): HA 4.862 4.862 4.633 0.229 RESID 42 (N): C 173.784 173.784 175.760 -1.976 RESID 42 (N): CA 52.532 52.532 53.418 -0.886 RESID 42 (N): CB 38.588 38.588 38.792 -0.204 RESID 42 (N): H 8.281 8.281 7.636 0.645 RESID 43 (D): N 122.981 122.981 122.025 0.956 RESID 43 (D): HA 4.755 4.755 4.692 0.063 RESID 43 (D): C 174.773 174.773 176.254 -1.481 RESID 43 (D): CA 52.607 52.607 52.960 -0.353 RESID 43 (D): CB 41.369 41.369 40.672 0.697 RESID 43 (D): H 7.960 7.960 8.129 -0.169 RESID 44 (K): N 125.893 125.893 127.157 -1.264 RESID 44 (K): HA 3.860 3.860 3.883 -0.023 RESID 44 (K): C 177.796 177.796 178.235 -0.439 RESID 44 (K): CA 59.796 59.796 59.494 0.302 RESID 44 (K): CB 32.536 32.536 32.592 -0.056 RESID 44 (K): H 8.361 8.361 7.983 0.378 RESID 45 (E): N 116.698 116.698 119.096 -2.398 RESID 45 (E): HA 4.067 4.067 4.119 -0.052 RESID 45 (E): C 178.724 178.724 178.702 0.022 RESID 45 (E): CA 59.455 59.455 59.391 0.064 RESID 45 (E): CB 29.757 29.757 29.230 0.527 RESID 45 (E): H 8.127 8.127 7.935 0.192 RESID 46 (V): N 117.476 117.476 119.953 -2.477 RESID 46 (V): HA 3.414 3.414 3.710 -0.296 RESID 46 (V): C 177.879 177.879 178.362 -0.483 RESID 46 (V): CA 66.430 66.430 66.106 0.324 RESID 46 (V): CB 32.028 32.028 31.121 0.907 RESID 46 (V): H 7.452 7.452 7.804 -0.352 RESID 47 (M): N 117.027 117.027 119.651 -2.624 RESID 47 (M): HA 4.479 4.479 4.192 0.287 RESID 47 (M): C 179.307 179.307 178.753 0.554 RESID 47 (M): CA 56.809 56.809 58.322 -1.513 RESID 47 (M): CB 30.371 30.371 31.084 -0.713 RESID 47 (M): H 8.542 8.542 8.408 0.134 RESID 48 (D): N 119.811 119.811 120.824 -1.013 RESID 48 (D): HA 4.492 4.492 4.429 0.063 RESID 48 (D): C 179.136 179.136 179.329 -0.193 RESID 48 (D): CA 57.571 57.571 57.632 -0.061 RESID 48 (D): CB 40.453 40.453 40.457 -0.004 RESID 48 (D): H 8.580 8.580 8.142 0.438 RESID 49 (V): N 118.816 118.816 120.027 -1.211 RESID 49 (V): HA 3.638 3.638 3.769 -0.131 RESID 49 (V): C 177.777 177.777 177.120 0.657 RESID 49 (V): CA 66.457 66.457 65.752 0.705 RESID 49 (V): CB 31.066 31.066 32.015 -0.949 RESID 49 (V): H 7.319 7.319 7.581 -0.262 RESID 50 (F): N 120.305 120.305 120.023 0.282 RESID 50 (F): HA 4.136 4.136 4.190 -0.054 RESID 50 (F): C 178.505 178.505 177.491 1.014 RESID 50 (F): CA 61.540 61.540 61.899 -0.359 RESID 50 (F): CB 38.309 38.309 39.071 -0.762 RESID 50 (F): H 8.529 8.529 8.939 -0.410 RESID 51 (N): N 117.888 117.888 117.422 0.466 RESID 51 (N): HA 4.415 4.415 4.431 -0.016 RESID 51 (N): C 177.863 177.863 176.932 0.931 RESID 51 (N): CA 56.168 56.168 56.077 0.091 RESID 51 (N): CB 38.309 38.309 38.578 -0.269 RESID 51 (N): H 8.886 8.886 8.646 0.240 RESID 52 (K): N 120.120 120.120 121.929 -1.809 RESID 52 (K): HA 4.110 4.110 4.181 -0.071 RESID 52 (K): C 179.002 179.002 178.642 0.360 RESID 52 (K): CA 58.974 58.974 59.337 -0.363 RESID 52 (K): CB 32.055 32.055 32.666 -0.611 RESID 52 (K): H 7.760 7.760 7.459 0.301 RESID 53 (I): N 117.988 117.988 119.748 -1.760 RESID 53 (I): HA 3.757 3.757 3.485 0.272 RESID 53 (I): C 177.686 177.686 176.709 0.977 RESID 53 (I): CA 65.041 65.041 64.049 0.992 RESID 53 (I): CB 37.667 37.667 36.598 1.069 RESID 53 (I): H 8.400 8.400 8.426 -0.026 RESID 54 (S): N 114.267 114.267 112.239 2.028 RESID 54 (S): HA 4.050 4.050 4.166 -0.116 RESID 54 (S): C 175.690 175.690 175.745 -0.055 RESID 54 (S): CA 61.417 61.417 60.643 0.774 RESID 54 (S): CB 62.922 62.922 63.782 -0.860 RESID 54 (S): H 8.042 8.042 7.456 0.586 RESID 55 (Q): N 118.045 118.045 119.808 -1.763 RESID 55 (Q): HA 4.140 4.140 4.278 -0.138 RESID 55 (Q): C 177.193 177.193 177.995 -0.802 RESID 55 (Q): CA 57.082 57.082 57.498 -0.416 RESID 55 (Q): CB 28.720 28.720 29.394 -0.674 RESID 55 (Q): H 7.415 7.415 7.568 -0.153 RESID 56 (L): N 118.492 118.492 119.059 -0.567 RESID 56 (L): HA 4.033 4.033 4.192 -0.159 RESID 56 (L): C 176.578 176.578 176.462 0.116 RESID 56 (L): CA 55.905 55.905 56.056 -0.151 RESID 56 (L): CB 42.549 42.549 42.246 0.303 RESID 56 (L): H 7.732 7.732 8.078 -0.346 RESID 57 (F): N 116.774 116.774 115.691 1.083 RESID 57 (F): HA 4.892 4.892 4.948 -0.056 RESID 57 (F): C 173.125 173.125 174.633 -1.508 RESID 57 (F): CA 55.211 55.211 54.453 0.758 RESID 57 (F): CB 39.023 39.023 38.324 0.699 RESID 57 (F): H 7.629 7.629 7.999 -0.370 RESID 58 (P): HA 4.480 4.480 4.254 0.226 RESID 58 (P): C 178.090 178.090 177.129 0.961 RESID 58 (P): CA 63.972 63.972 64.773 -0.801 RESID 58 (P): CB 30.927 30.927 32.021 -1.094 RESID 59 (G): N 108.335 108.335 103.546 4.789 RESID 59 (G): C 174.930 174.930 173.486 1.444 RESID 59 (G): CA 45.384 45.384 44.925 0.459 RESID 59 (G): H 8.411 8.411 7.811 0.600 RESID 60 (M): N 119.206 119.206 119.242 -0.036 RESID 60 (M): HA 4.467 4.467 4.199 0.268 RESID 60 (M): C 176.320 176.320 175.705 0.615 RESID 60 (M): CA 56.395 56.395 55.840 0.555 RESID 60 (M): CB 32.964 32.964 30.597 2.367 RESID 60 (M): H 8.053 8.053 8.117 -0.064 RESID 61 (T): N 111.041 111.041 113.509 -2.468 RESID 61 (T): HA 4.402 4.402 4.331 0.071 RESID 61 (T): C 173.976 173.976 175.378 -1.402 RESID 61 (T): CA 61.233 61.233 61.832 -0.599 RESID 61 (T): CB 70.120 70.120 68.929 1.191 RESID 61 (T): H 7.880 7.880 8.236 -0.356 N HA C CA CB H RESID 3 (E): 0.728 -0.054 0.382 -0.360 1.007 -0.835 RESID 4 (V): 1.454 -0.190 -0.721 0.760 -0.366 0.438 RESID 5 (I): -0.561 -0.090 -0.335 -0.556 -0.173 0.208 RESID 6 (S): -1.556 -0.204 0.082 0.447 -0.071 -0.140 RESID 7 (K): -2.608 -0.069 0.940 -0.749 -0.797 -0.325 RESID 8 (I): -0.622 -0.057 -0.318 1.579 1.389 0.022 RESID 9 (M): -3.569 -0.123 -0.072 -0.775 -0.145 0.175 RESID 10 (E): -2.794 0.067 -0.773 0.041 0.173 -1.282 RESID 11 (N): 0.839 0.043 -0.504 0.464 0.471 -0.138 RESID 12 (P): ----- 0.204 0.221 0.237 0.337 ----- RESID 13 (D): -2.096 -0.005 0.337 -0.406 -1.211 -0.018 RESID 14 (V): -0.291 -0.024 -0.492 -1.063 0.008 -0.280 RESID 15 (A): -0.805 0.167 0.853 0.465 0.004 0.725 RESID 16 (M): -2.194 -0.023 0.081 -0.504 -0.808 0.124 RESID 17 (A): -0.300 -0.036 -0.589 -0.370 0.280 -0.110 RESID 18 (F): -1.697 -0.121 -1.548 -1.107 0.331 -0.675 RESID 19 (Q): -2.609 -0.206 0.048 0.175 -0.019 -0.148 RESID 20 (N): 0.843 -0.274 0.750 -0.029 -1.374 -0.336 RESID 21 (P): ----- -0.171 0.299 -0.529 -0.069 ----- RESID 22 (R): -0.902 0.097 0.301 0.012 0.875 -0.486 RESID 23 (V): 0.300 -0.145 -0.151 -0.302 0.089 -0.124 RESID 24 (Q): -1.583 -0.071 0.021 1.013 -0.060 -0.034 RESID 25 (A): -1.328 0.081 1.092 0.357 -0.364 -0.175 RESID 26 (A): -1.454 0.253 0.342 0.731 0.291 0.086 RESID 27 (L): -0.905 -0.171 0.725 -0.160 -0.696 0.348 RESID 28 (M): 1.597 0.127 0.785 0.835 0.376 -0.207 RESID 29 (E): -0.493 0.049 1.245 0.563 0.582 -0.062 RESID 30 (C): -0.974 -0.032 -0.660 0.868 0.020 0.376 RESID 31 (S): -0.741 -0.017 -0.934 -0.375 0.020 0.161 RESID 32 (E): -1.951 -0.080 0.404 0.094 -0.452 -0.941 RESID 33 (N): 0.012 0.090 0.413 -1.692 -0.097 -0.157 RESID 34 (P): ----- 0.223 1.116 -0.011 -0.218 ----- RESID 35 (M): 1.352 0.088 1.345 0.509 0.437 -0.085 RESID 36 (N): -1.721 0.244 -0.858 -1.036 0.899 0.125 RESID 37 (I): -0.680 0.252 0.142 -0.189 0.177 0.317 RESID 38 (M): 1.075 0.106 1.050 -0.896 -0.767 -0.108 RESID 39 (K): -0.462 -0.160 -1.109 -0.151 -1.399 -0.082 RESID 40 (Y): -3.026 0.217 -2.275 -0.362 2.803 -0.070 RESID 41 (Q): -2.948 0.365 -0.672 0.178 1.416 -0.878 RESID 42 (N): -0.309 0.229 -1.976 -0.886 -0.204 0.645 RESID 43 (D): 0.956 0.063 -1.481 -0.353 0.697 -0.169 RESID 44 (K): -1.264 -0.023 -0.439 0.302 -0.056 0.378 RESID 45 (E): -2.398 -0.052 0.022 0.064 0.527 0.192 RESID 46 (V): -2.477 -0.296 -0.483 0.324 0.907 -0.352 RESID 47 (M): -2.624 0.287 0.554 -1.513 -0.713 0.134 RESID 48 (D): -1.013 0.063 -0.193 -0.061 -0.004 0.438 RESID 49 (V): -1.211 -0.131 0.657 0.705 -0.949 -0.262 RESID 50 (F): 0.282 -0.054 1.014 -0.359 -0.762 -0.410 RESID 51 (N): 0.466 -0.016 0.931 0.091 -0.269 0.240 RESID 52 (K): -1.809 -0.071 0.360 -0.363 -0.611 0.301 RESID 53 (I): -1.760 0.272 0.977 0.992 1.069 -0.026 RESID 54 (S): 2.028 -0.116 -0.055 0.774 -0.860 0.586 RESID 55 (Q): -1.763 -0.138 -0.802 -0.416 -0.674 -0.153 RESID 56 (L): -0.567 -0.159 0.116 -0.151 0.303 -0.346 RESID 57 (F): 1.083 -0.056 -1.508 0.758 0.699 -0.370 RESID 58 (P): ----- 0.226 0.961 -0.801 -1.094 ----- RESID 59 (G): 4.789 ----- 1.444 0.459 ----- 0.600 RESID 60 (M): -0.036 0.268 0.615 0.555 2.367 -0.064 RESID 61 (T): -2.468 0.071 -1.402 -0.599 1.191 -0.356 DATA CS_STAT_INFO N RMS: 1.914 ppm Count: 56 Average Difference: 0.879 +/- 1.715 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 59 Average Difference: -0.008 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 60 Average Difference: -0.015 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.670 ppm Count: 60 Average Difference: 0.026 +/- 0.676 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 59 Average Difference: -0.070 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 56 Average Difference: 0.068 +/- 0.397 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.137 -6.056 RESID 2 (E): HA 3.860 3.860 3.998 -0.138 RESID 2 (E): C 179.259 179.259 178.298 0.961 RESID 2 (E): CA 60.360 60.360 59.190 1.170 RESID 2 (E): CB 28.726 28.726 29.318 -0.592 RESID 2 (E): H 8.756 8.756 8.953 -0.197 RESID 3 (E): N 120.051 120.051 119.913 0.138 RESID 3 (E): HA 4.016 4.016 4.100 -0.084 RESID 3 (E): C 178.863 178.863 178.822 0.041 RESID 3 (E): CA 59.006 59.006 59.458 -0.452 RESID 3 (E): CB 30.365 30.365 29.349 1.016 RESID 3 (E): H 7.722 7.722 8.460 -0.739 RESID 4 (V): N 120.223 120.223 118.878 1.345 RESID 4 (V): HA 3.509 3.509 3.785 -0.276 RESID 4 (V): C 177.687 177.687 178.388 -0.701 RESID 4 (V): CA 66.667 66.667 65.765 0.902 RESID 4 (V): CB 31.541 31.541 31.479 0.062 RESID 4 (V): H 7.815 7.815 7.438 0.377 RESID 5 (I): N 118.475 118.475 119.013 -0.538 RESID 5 (I): HA 3.500 3.500 3.549 -0.049 RESID 5 (I): C 177.638 177.638 177.902 -0.264 RESID 5 (I): CA 64.361 64.361 64.962 -0.601 RESID 5 (I): CB 37.136 37.136 37.216 -0.080 RESID 5 (I): H 8.293 8.293 8.134 0.159 RESID 6 (S): N 113.327 113.327 114.889 -1.562 RESID 6 (S): HA 4.034 4.034 4.213 -0.179 RESID 6 (S): C 176.398 176.398 176.492 -0.094 RESID 6 (S): CA 61.781 61.781 61.276 0.504 RESID 6 (S): CB 62.770 62.770 63.027 -0.257 RESID 6 (S): H 7.740 7.740 7.841 -0.101 RESID 7 (K): N 119.755 119.755 122.819 -3.064 RESID 7 (K): HA 4.143 4.143 4.224 -0.081 RESID 7 (K): C 179.622 179.622 178.702 0.920 RESID 7 (K): CA 58.006 58.006 58.449 -0.443 RESID 7 (K): CB 31.742 31.742 31.960 -0.218 RESID 7 (K): H 7.523 7.523 8.067 -0.544 RESID 8 (I): N 119.544 119.544 119.794 -0.250 RESID 8 (I): HA 3.643 3.643 3.832 -0.189 RESID 8 (I): C 177.510 177.510 177.306 0.204 RESID 8 (I): CA 65.180 65.180 63.068 2.112 RESID 8 (I): CB 37.461 37.461 36.227 1.234 RESID 8 (I): H 8.132 8.132 7.916 0.216 RESID 9 (M): N 114.616 114.616 116.744 -2.128 RESID 9 (M): HA 4.104 4.104 4.209 -0.105 RESID 9 (M): C 177.018 177.018 176.806 0.212 RESID 9 (M): CA 56.601 56.601 57.154 -0.553 RESID 9 (M): CB 31.479 31.479 31.384 0.095 RESID 9 (M): H 7.835 7.835 7.462 0.373 RESID 10 (E): N 116.206 116.206 118.421 -2.215 RESID 10 (E): HA 4.152 4.152 4.082 0.070 RESID 10 (E): C 176.263 176.263 177.084 -0.821 RESID 10 (E): CA 57.083 57.083 57.001 0.082 RESID 10 (E): CB 30.010 30.010 29.552 0.458 RESID 10 (E): H 7.318 7.318 7.791 -0.473 RESID 11 (N): N 119.007 119.007 117.296 1.711 RESID 11 (N): HA 5.141 5.141 5.030 0.111 RESID 11 (N): C 173.093 173.093 173.026 0.067 RESID 11 (N): CA 50.709 50.709 50.898 -0.189 RESID 11 (N): CB 40.100 40.100 40.077 0.023 RESID 11 (N): H 7.707 7.707 7.848 -0.141 RESID 12 (P): HA 4.283 4.283 4.141 0.142 RESID 12 (P): C 177.932 177.932 177.072 0.860 RESID 12 (P): CA 65.228 65.228 65.106 0.122 RESID 12 (P): CB 32.008 32.008 31.771 0.237 RESID 13 (D): N 116.410 116.410 117.677 -1.267 RESID 13 (D): HA 4.425 4.425 4.499 -0.074 RESID 13 (D): C 178.456 178.456 178.575 -0.119 RESID 13 (D): CA 56.809 56.809 57.128 -0.319 RESID 13 (D): CB 39.939 39.939 40.749 -0.810 RESID 13 (D): H 8.218 8.218 8.529 -0.311 RESID 14 (V): N 120.053 120.053 120.403 -0.350 RESID 14 (V): HA 3.782 3.782 3.739 0.043 RESID 14 (V): C 177.045 177.045 177.588 -0.543 RESID 14 (V): CA 64.350 64.350 65.668 -1.318 RESID 14 (V): CB 31.761 31.761 31.648 0.113 RESID 14 (V): H 7.722 7.722 8.149 -0.427 RESID 15 (A): N 121.814 121.814 122.822 -1.008 RESID 15 (A): HA 3.922 3.922 3.789 0.133 RESID 15 (A): C 180.315 180.315 179.240 1.075 RESID 15 (A): CA 55.654 55.654 55.133 0.521 RESID 15 (A): CB 18.177 18.177 18.302 -0.125 RESID 15 (A): H 8.245 8.245 7.429 0.816 RESID 16 (M): N 114.438 114.438 116.619 -2.181 RESID 16 (M): HA 4.234 4.234 4.357 -0.123 RESID 16 (M): C 178.930 178.930 178.926 0.004 RESID 16 (M): CA 58.011 58.011 56.730 1.281 RESID 16 (M): CB 32.027 32.027 32.331 -0.304 RESID 16 (M): H 7.878 7.878 7.884 -0.006 RESID 17 (A): N 123.280 123.280 123.509 -0.229 RESID 17 (A): HA 4.178 4.178 4.200 -0.022 RESID 17 (A): C 179.091 179.091 179.736 -0.645 RESID 17 (A): CA 54.563 54.563 54.936 -0.373 RESID 17 (A): CB 18.391 18.391 18.025 0.366 RESID 17 (A): H 7.647 7.647 8.191 -0.544 RESID 18 (F): N 114.808 114.808 116.249 -1.441 RESID 18 (F): HA 4.118 4.118 4.234 -0.116 RESID 18 (F): C 175.169 175.169 176.597 -1.428 RESID 18 (F): CA 59.434 59.434 60.350 -0.916 RESID 18 (F): CB 39.043 39.043 38.689 0.354 RESID 18 (F): H 8.032 8.032 8.561 -0.529 RESID 19 (Q): N 114.221 114.221 116.983 -2.762 RESID 19 (Q): HA 4.067 4.067 4.309 -0.242 RESID 19 (Q): C 175.843 175.843 175.455 0.388 RESID 19 (Q): CA 56.147 56.147 55.688 0.459 RESID 19 (Q): CB 28.620 28.620 28.777 -0.157 RESID 19 (Q): H 7.414 7.414 7.528 -0.114 RESID 20 (N): N 119.994 119.994 119.452 0.542 RESID 20 (N): HA 4.883 4.883 5.207 -0.324 RESID 20 (N): C 174.726 174.726 173.983 0.743 RESID 20 (N): CA 50.601 50.601 49.989 0.612 RESID 20 (N): CB 39.257 39.257 39.221 0.036 RESID 20 (N): H 7.497 7.497 7.922 -0.425 RESID 21 (P): HA 4.189 4.189 4.351 -0.162 RESID 21 (P): C 178.747 178.747 178.170 0.577 RESID 21 (P): CA 65.046 65.046 65.578 -0.532 RESID 21 (P): CB 32.121 32.121 32.278 -0.157 RESID 22 (R): N 117.899 117.899 118.073 -0.174 RESID 22 (R): HA 4.093 4.093 4.001 0.092 RESID 22 (R): C 178.827 178.827 178.465 0.362 RESID 22 (R): CA 58.986 58.986 58.518 0.468 RESID 22 (R): CB 30.431 30.431 28.821 1.610 RESID 22 (R): H 8.066 8.066 8.684 -0.618 RESID 23 (V): N 119.694 119.694 120.578 -0.884 RESID 23 (V): HA 3.384 3.384 3.662 -0.278 RESID 23 (V): C 177.319 177.319 177.931 -0.612 RESID 23 (V): CA 65.748 65.748 66.372 -0.624 RESID 23 (V): CB 31.521 31.521 31.341 0.180 RESID 23 (V): H 7.199 7.199 7.669 -0.470 RESID 24 (Q): N 117.842 117.842 118.393 -0.551 RESID 24 (Q): HA 3.633 3.633 3.780 -0.147 RESID 24 (Q): C 177.902 177.902 178.395 -0.493 RESID 24 (Q): CA 59.669 59.669 58.707 0.962 RESID 24 (Q): CB 28.020 28.020 27.992 0.028 RESID 24 (Q): H 7.790 7.790 8.125 -0.335 RESID 25 (A): N 119.267 119.267 121.219 -1.952 RESID 25 (A): HA 4.046 4.046 4.115 -0.069 RESID 25 (A): C 179.854 179.854 179.255 0.599 RESID 25 (A): CA 55.046 55.046 54.509 0.537 RESID 25 (A): CB 17.824 17.824 18.037 -0.213 RESID 25 (A): H 7.808 7.808 8.477 -0.669 RESID 26 (A): N 120.738 120.738 121.498 -0.760 RESID 26 (A): HA 3.921 3.921 3.541 0.380 RESID 26 (A): C 179.988 179.988 179.372 0.616 RESID 26 (A): CA 55.199 55.199 54.419 0.780 RESID 26 (A): CB 18.171 18.171 18.204 -0.033 RESID 26 (A): H 7.500 7.500 7.458 0.042 RESID 27 (L): N 118.511 118.511 119.573 -1.062 RESID 27 (L): HA 3.913 3.913 4.122 -0.209 RESID 27 (L): C 179.923 179.923 178.983 0.940 RESID 27 (L): CA 58.059 58.059 57.908 0.151 RESID 27 (L): CB 40.928 40.928 41.940 -1.012 RESID 27 (L): H 8.324 8.324 8.286 0.038 RESID 28 (M): N 118.681 118.681 117.831 0.850 RESID 28 (M): HA 4.144 4.144 4.082 0.062 RESID 28 (M): C 179.635 179.635 178.626 1.009 RESID 28 (M): CA 58.734 58.734 58.279 0.455 RESID 28 (M): CB 31.901 31.901 31.896 0.005 RESID 28 (M): H 8.127 8.127 8.218 -0.091 RESID 29 (E): N 119.813 119.813 118.980 0.833 RESID 29 (E): HA 4.226 4.226 4.190 0.036 RESID 29 (E): C 180.544 180.544 178.803 1.741 RESID 29 (E): CA 59.696 59.696 58.793 0.903 RESID 29 (E): CB 29.677 29.677 29.790 -0.113 RESID 29 (E): H 8.302 8.302 8.264 0.038 RESID 30 (C): N 118.465 118.465 119.318 -0.853 RESID 30 (C): HA 4.453 4.453 4.382 0.071 RESID 30 (C): C 175.357 175.357 175.887 -0.530 RESID 30 (C): CA 62.482 62.482 62.038 0.444 RESID 30 (C): CB 26.790 26.790 27.843 -1.053 RESID 30 (C): H 8.465 8.465 8.120 0.345 RESID 31 (S): N 114.366 114.366 113.790 0.576 RESID 31 (S): HA 4.174 4.174 4.172 0.002 RESID 31 (S): C 175.371 175.371 176.002 -0.631 RESID 31 (S): CA 60.932 60.932 60.919 0.013 RESID 31 (S): CB 62.749 62.749 63.158 -0.409 RESID 31 (S): H 7.859 7.859 7.711 0.148 RESID 32 (E): N 119.996 119.996 119.385 0.611 RESID 32 (E): HA 4.204 4.204 4.205 -0.001 RESID 32 (E): C 176.983 176.983 176.746 0.237 RESID 32 (E): CA 57.972 57.972 58.229 -0.257 RESID 32 (E): CB 30.077 30.077 30.478 -0.401 RESID 32 (E): H 7.254 7.254 7.887 -0.633 RESID 33 (N): N 113.026 113.026 112.520 0.506 RESID 33 (N): HA 4.973 4.973 4.893 0.080 RESID 33 (N): C 173.504 173.504 173.211 0.293 RESID 33 (N): CA 50.736 50.736 52.617 -1.881 RESID 33 (N): CB 39.485 39.485 38.676 0.809 RESID 33 (N): H 7.370 7.370 7.541 -0.171 RESID 34 (P): HA 4.574 4.574 4.334 0.240 RESID 34 (P): C 178.270 178.270 177.190 1.080 RESID 34 (P): CA 64.827 64.827 64.753 0.074 RESID 34 (P): CB 31.754 31.754 31.965 -0.211 RESID 35 (M): N 115.258 115.258 113.640 1.618 RESID 35 (M): HA 4.330 4.330 4.229 0.101 RESID 35 (M): C 178.569 178.569 176.899 1.670 RESID 35 (M): CA 57.050 57.050 56.515 0.535 RESID 35 (M): CB 31.300 31.300 30.628 0.672 RESID 35 (M): H 7.962 7.962 8.146 -0.184 RESID 36 (N): N 117.357 117.357 116.739 0.618 RESID 36 (N): HA 4.573 4.573 4.617 -0.044 RESID 36 (N): C 176.470 176.470 177.065 -0.595 RESID 36 (N): CA 55.126 55.126 55.385 -0.259 RESID 36 (N): CB 38.442 38.442 38.086 0.356 RESID 36 (N): H 8.462 8.462 8.163 0.299 RESID 37 (I): N 121.622 121.622 122.072 -0.450 RESID 37 (I): HA 4.110 4.110 3.889 0.221 RESID 37 (I): C 177.331 177.331 176.823 0.508 RESID 37 (I): CA 62.588 62.588 62.768 -0.180 RESID 37 (I): CB 38.015 38.015 37.940 0.075 RESID 37 (I): H 7.820 7.820 7.443 0.377 RESID 38 (M): N 118.071 118.071 116.153 1.918 RESID 38 (M): HA 4.174 4.174 4.230 -0.056 RESID 38 (M): C 178.456 178.456 176.403 2.053 RESID 38 (M): CA 57.563 57.563 56.020 1.543 RESID 38 (M): CB 31.533 31.533 30.789 0.744 RESID 38 (M): H 7.479 7.479 7.557 -0.078 RESID 39 (K): N 117.427 117.427 118.131 -0.704 RESID 39 (K): HA 3.947 3.947 4.250 -0.303 RESID 39 (K): C 177.456 177.456 177.985 -0.529 RESID 39 (K): CA 58.012 58.012 57.051 0.961 RESID 39 (K): CB 31.773 31.773 34.438 -2.665 RESID 39 (K): H 7.580 7.580 7.746 -0.166 RESID 40 (Y): N 116.049 116.049 119.721 -3.672 RESID 40 (Y): HA 4.530 4.530 4.321 0.209 RESID 40 (Y): C 175.635 175.635 177.741 -2.106 RESID 40 (Y): CA 58.398 58.398 59.051 -0.653 RESID 40 (Y): CB 39.490 39.490 37.011 2.479 RESID 40 (Y): H 7.651 7.651 7.664 -0.013 RESID 41 (Q): N 116.626 116.626 119.976 -3.350 RESID 41 (Q): HA 4.333 4.333 3.964 0.369 RESID 41 (Q): C 175.887 175.887 176.795 -0.908 RESID 41 (Q): CA 58.586 58.586 58.870 -0.284 RESID 41 (Q): CB 29.047 29.047 27.544 1.502 RESID 41 (Q): H 7.001 7.001 7.777 -0.776 RESID 42 (N): N 114.491 114.491 115.571 -1.080 RESID 42 (N): HA 4.862 4.862 4.667 0.195 RESID 42 (N): C 173.784 173.784 174.911 -1.127 RESID 42 (N): CA 52.532 52.532 54.369 -1.837 RESID 42 (N): CB 38.588 38.588 39.161 -0.573 RESID 42 (N): H 8.281 8.281 7.579 0.702 RESID 43 (D): N 122.981 122.981 121.523 1.458 RESID 43 (D): HA 4.755 4.755 4.730 0.025 RESID 43 (D): C 174.773 174.773 176.411 -1.638 RESID 43 (D): CA 52.607 52.607 53.576 -0.969 RESID 43 (D): CB 41.369 41.369 40.585 0.784 RESID 43 (D): H 7.960 7.960 8.177 -0.217 RESID 44 (K): N 125.893 125.893 126.420 -0.527 RESID 44 (K): HA 3.860 3.860 4.007 -0.147 RESID 44 (K): C 177.796 177.796 178.712 -0.916 RESID 44 (K): CA 59.796 59.796 59.063 0.733 RESID 44 (K): CB 32.536 32.536 32.289 0.247 RESID 44 (K): H 8.361 8.361 8.135 0.226 RESID 45 (E): N 116.698 116.698 118.950 -2.252 RESID 45 (E): HA 4.067 4.067 4.148 -0.081 RESID 45 (E): C 178.724 178.724 178.691 0.033 RESID 45 (E): CA 59.455 59.455 59.277 0.178 RESID 45 (E): CB 29.757 29.757 29.267 0.490 RESID 45 (E): H 8.127 8.127 7.941 0.186 RESID 46 (V): N 117.476 117.476 119.786 -2.310 RESID 46 (V): HA 3.414 3.414 3.757 -0.343 RESID 46 (V): C 177.879 177.879 177.859 0.020 RESID 46 (V): CA 66.430 66.430 66.459 -0.029 RESID 46 (V): CB 32.028 32.028 31.636 0.392 RESID 46 (V): H 7.452 7.452 7.605 -0.153 RESID 47 (M): N 117.027 117.027 119.198 -2.171 RESID 47 (M): HA 4.479 4.479 4.128 0.351 RESID 47 (M): C 179.307 179.307 177.974 1.333 RESID 47 (M): CA 56.809 56.809 59.733 -2.924 RESID 47 (M): CB 30.371 30.371 32.038 -1.667 RESID 47 (M): H 8.542 8.542 8.341 0.202 RESID 48 (D): N 119.811 119.811 120.936 -1.125 RESID 48 (D): HA 4.492 4.492 4.439 0.053 RESID 48 (D): C 179.136 179.136 179.164 -0.028 RESID 48 (D): CA 57.571 57.571 57.721 -0.150 RESID 48 (D): CB 40.453 40.453 40.590 -0.137 RESID 48 (D): H 8.580 8.580 8.068 0.512 RESID 49 (V): N 118.816 118.816 120.609 -1.793 RESID 49 (V): HA 3.638 3.638 3.689 -0.051 RESID 49 (V): C 177.777 177.777 177.839 -0.062 RESID 49 (V): CA 66.457 66.457 66.590 -0.133 RESID 49 (V): CB 31.066 31.066 32.161 -1.095 RESID 49 (V): H 7.319 7.319 7.492 -0.173 RESID 50 (F): N 120.305 120.305 119.255 1.050 RESID 50 (F): HA 4.136 4.136 4.122 0.014 RESID 50 (F): C 178.505 178.505 177.851 0.654 RESID 50 (F): CA 61.540 61.540 62.612 -1.072 RESID 50 (F): CB 38.309 38.309 38.777 -0.468 RESID 50 (F): H 8.529 8.529 9.117 -0.588 RESID 51 (N): N 117.888 117.888 117.194 0.694 RESID 51 (N): HA 4.415 4.415 4.608 -0.193 RESID 51 (N): C 177.863 177.863 177.090 0.773 RESID 51 (N): CA 56.168 56.168 55.898 0.270 RESID 51 (N): CB 38.309 38.309 38.509 -0.200 RESID 51 (N): H 8.886 8.886 8.607 0.279 RESID 52 (K): N 120.120 120.120 121.858 -1.738 RESID 52 (K): HA 4.110 4.110 4.234 -0.124 RESID 52 (K): C 179.002 179.002 178.632 0.370 RESID 52 (K): CA 58.974 58.974 58.996 -0.022 RESID 52 (K): CB 32.055 32.055 32.461 -0.406 RESID 52 (K): H 7.760 7.760 7.249 0.511 RESID 53 (I): N 117.988 117.988 119.657 -1.669 RESID 53 (I): HA 3.757 3.757 3.468 0.289 RESID 53 (I): C 177.686 177.686 176.738 0.948 RESID 53 (I): CA 65.041 65.041 63.879 1.162 RESID 53 (I): CB 37.667 37.667 37.462 0.206 RESID 53 (I): H 8.400 8.400 8.512 -0.112 RESID 54 (S): N 114.267 114.267 112.318 1.949 RESID 54 (S): HA 4.050 4.050 4.277 -0.227 RESID 54 (S): C 175.690 175.690 175.741 -0.051 RESID 54 (S): CA 61.417 61.417 60.774 0.643 RESID 54 (S): CB 62.922 62.922 63.606 -0.684 RESID 54 (S): H 8.042 8.042 7.634 0.408 RESID 55 (Q): N 118.045 118.045 119.600 -1.555 RESID 55 (Q): HA 4.140 4.140 4.283 -0.143 RESID 55 (Q): C 177.193 177.193 178.182 -0.989 RESID 55 (Q): CA 57.082 57.082 57.553 -0.471 RESID 55 (Q): CB 28.720 28.720 29.307 -0.587 RESID 55 (Q): H 7.415 7.415 7.591 -0.176 RESID 56 (L): N 118.492 118.492 119.227 -0.735 RESID 56 (L): HA 4.033 4.033 4.199 -0.166 RESID 56 (L): C 176.578 176.578 176.049 0.529 RESID 56 (L): CA 55.905 55.905 56.328 -0.423 RESID 56 (L): CB 42.549 42.549 42.452 0.097 RESID 56 (L): H 7.732 7.732 8.014 -0.282 RESID 57 (F): N 116.774 116.774 116.754 0.020 RESID 57 (F): HA 4.892 4.892 4.865 0.027 RESID 57 (F): C 173.125 173.125 173.364 -0.239 RESID 57 (F): CA 55.211 55.211 53.702 1.509 RESID 57 (F): CB 39.023 39.023 38.438 0.585 RESID 57 (F): H 7.629 7.629 7.747 -0.118 RESID 58 (P): HA 4.480 4.480 4.307 0.173 RESID 58 (P): C 178.090 178.090 177.900 0.190 RESID 58 (P): CA 63.972 63.972 64.402 -0.430 RESID 58 (P): CB 30.927 30.927 31.330 -0.403 RESID 59 (G): N 108.335 108.335 111.210 -2.875 RESID 59 (G): C 174.930 174.930 174.121 0.809 RESID 59 (G): CA 45.384 45.384 45.045 0.338 RESID 59 (G): H 8.411 8.411 8.503 -0.092 RESID 60 (M): N 119.206 119.206 116.934 2.272 RESID 60 (M): HA 4.467 4.467 4.096 0.371 RESID 60 (M): C 176.320 176.320 176.356 -0.036 RESID 60 (M): CA 56.395 56.395 56.993 -0.598 RESID 60 (M): CB 32.964 32.964 31.615 1.349 RESID 60 (M): H 8.053 8.053 8.169 -0.116 RESID 61 (T): N 111.041 111.041 111.343 -0.302 RESID 61 (T): HA 4.402 4.402 4.318 0.084 RESID 61 (T): C 173.976 173.976 175.003 -1.027 RESID 61 (T): CA 61.233 61.233 63.534 -2.301 RESID 61 (T): CB 70.120 70.120 69.124 0.996 RESID 61 (T): H 7.880 7.880 8.404 -0.524 N HA C CA CB H RESID 3 (E): 0.138 -0.084 0.041 -0.452 1.016 -0.739 RESID 4 (V): 1.345 -0.276 -0.701 0.902 0.062 0.377 RESID 5 (I): -0.538 -0.049 -0.264 -0.601 -0.080 0.159 RESID 6 (S): -1.562 -0.179 -0.094 0.504 -0.257 -0.101 RESID 7 (K): -3.064 -0.081 0.920 -0.443 -0.218 -0.544 RESID 8 (I): -0.250 -0.189 0.204 2.112 1.234 0.216 RESID 9 (M): -2.128 -0.105 0.212 -0.553 0.095 0.373 RESID 10 (E): -2.215 0.070 -0.821 0.082 0.458 -0.473 RESID 11 (N): 1.711 0.111 0.067 -0.189 0.023 -0.141 RESID 12 (P): ----- 0.142 0.860 0.122 0.237 ----- RESID 13 (D): -1.267 -0.074 -0.119 -0.319 -0.810 -0.311 RESID 14 (V): -0.350 0.043 -0.543 -1.318 0.113 -0.427 RESID 15 (A): -1.008 0.133 1.075 0.521 -0.125 0.816 RESID 16 (M): -2.181 -0.123 0.004 1.281 -0.304 -0.006 RESID 17 (A): -0.229 -0.022 -0.645 -0.373 0.366 -0.544 RESID 18 (F): -1.441 -0.116 -1.428 -0.916 0.354 -0.529 RESID 19 (Q): -2.762 -0.242 0.388 0.459 -0.157 -0.114 RESID 20 (N): 0.542 -0.324 0.743 0.612 0.036 -0.425 RESID 21 (P): ----- -0.162 0.577 -0.532 -0.157 ----- RESID 22 (R): -0.174 0.092 0.362 0.468 1.610 -0.618 RESID 23 (V): -0.884 -0.278 -0.612 -0.624 0.180 -0.470 RESID 24 (Q): -0.551 -0.147 -0.493 0.962 0.028 -0.335 RESID 25 (A): -1.952 -0.069 0.599 0.537 -0.213 -0.669 RESID 26 (A): -0.760 0.380 0.616 0.780 -0.033 0.042 RESID 27 (L): -1.062 -0.209 0.940 0.151 -1.012 0.038 RESID 28 (M): 0.850 0.062 1.009 0.455 0.005 -0.091 RESID 29 (E): 0.833 0.036 1.741 0.903 -0.113 0.038 RESID 30 (C): -0.853 0.071 -0.530 0.444 -1.053 0.345 RESID 31 (S): 0.576 0.002 -0.631 0.013 -0.409 0.148 RESID 32 (E): 0.611 -0.001 0.237 -0.257 -0.401 -0.633 RESID 33 (N): 0.506 0.080 0.293 -1.881 0.809 -0.171 RESID 34 (P): ----- 0.240 1.080 0.074 -0.211 ----- RESID 35 (M): 1.618 0.101 1.670 0.535 0.672 -0.184 RESID 36 (N): 0.618 -0.044 -0.595 -0.259 0.356 0.299 RESID 37 (I): -0.450 0.221 0.508 -0.180 0.075 0.377 RESID 38 (M): 1.918 -0.056 2.053 1.543 0.744 -0.078 RESID 39 (K): -0.704 -0.303 -0.529 0.961 -2.665 -0.166 RESID 40 (Y): -3.672 0.209 -2.106 -0.653 2.479 -0.013 RESID 41 (Q): -3.350 0.369 -0.908 -0.284 1.502 -0.776 RESID 42 (N): -1.080 0.195 -1.127 -1.837 -0.573 0.702 RESID 43 (D): 1.458 0.025 -1.638 -0.969 0.784 -0.217 RESID 44 (K): -0.527 -0.147 -0.916 0.733 0.247 0.226 RESID 45 (E): -2.252 -0.081 0.033 0.178 0.490 0.186 RESID 46 (V): -2.310 -0.343 0.020 -0.029 0.392 -0.153 RESID 47 (M): -2.171 0.351 1.333 -2.924 -1.667 0.202 RESID 48 (D): -1.125 0.053 -0.028 -0.150 -0.137 0.512 RESID 49 (V): -1.793 -0.051 -0.062 -0.133 -1.095 -0.173 RESID 50 (F): 1.050 0.014 0.654 -1.072 -0.468 -0.588 RESID 51 (N): 0.694 -0.193 0.773 0.270 -0.200 0.279 RESID 52 (K): -1.738 -0.124 0.370 -0.022 -0.406 0.511 RESID 53 (I): -1.669 0.289 0.948 1.162 0.206 -0.112 RESID 54 (S): 1.949 -0.227 -0.051 0.643 -0.684 0.408 RESID 55 (Q): -1.555 -0.143 -0.989 -0.471 -0.587 -0.176 RESID 56 (L): -0.735 -0.166 0.529 -0.423 0.097 -0.282 RESID 57 (F): 0.020 0.027 -0.239 1.509 0.585 -0.118 RESID 58 (P): ----- 0.173 0.190 -0.430 -0.403 ----- RESID 59 (G): -2.875 ----- 0.809 0.338 ----- -0.092 RESID 60 (M): 2.272 0.371 -0.036 -0.598 1.349 -0.116 RESID 61 (T): -0.302 0.084 -1.027 -2.301 0.996 -0.524 DATA CS_STAT_INFO N RMS: 1.759 ppm Count: 56 Average Difference: 0.730 +/- 1.615 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 59 Average Difference: 0.014 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 60 Average Difference: -0.095 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 60 Average Difference: 0.013 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 59 Average Difference: -0.044 +/- 0.796 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 56 Average Difference: 0.090 +/- 0.373 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.381 -6.300 RESID 2 (E): HA 3.860 3.860 3.977 -0.117 RESID 2 (E): C 179.259 179.259 178.047 1.212 RESID 2 (E): CA 60.360 60.360 59.617 0.743 RESID 2 (E): CB 28.726 28.726 29.086 -0.360 RESID 2 (E): H 8.756 8.756 8.996 -0.240 RESID 3 (E): N 120.051 120.051 118.212 1.839 RESID 3 (E): HA 4.016 4.016 4.060 -0.044 RESID 3 (E): C 178.863 178.863 178.709 0.154 RESID 3 (E): CA 59.006 59.006 59.038 -0.032 RESID 3 (E): CB 30.365 30.365 28.915 1.450 RESID 3 (E): H 7.722 7.722 8.680 -0.958 RESID 4 (V): N 120.223 120.223 120.105 0.118 RESID 4 (V): HA 3.509 3.509 3.599 -0.090 RESID 4 (V): C 177.687 177.687 177.996 -0.309 RESID 4 (V): CA 66.667 66.667 65.475 1.192 RESID 4 (V): CB 31.541 31.541 31.856 -0.315 RESID 4 (V): H 7.815 7.815 7.401 0.414 RESID 5 (I): N 118.475 118.475 118.731 -0.256 RESID 5 (I): HA 3.500 3.500 3.591 -0.091 RESID 5 (I): C 177.638 177.638 177.680 -0.042 RESID 5 (I): CA 64.361 64.361 64.847 -0.486 RESID 5 (I): CB 37.136 37.136 37.278 -0.142 RESID 5 (I): H 8.293 8.293 7.889 0.404 RESID 6 (S): N 113.327 113.327 114.309 -0.982 RESID 6 (S): HA 4.034 4.034 4.246 -0.212 RESID 6 (S): C 176.398 176.398 176.134 0.264 RESID 6 (S): CA 61.781 61.781 60.972 0.809 RESID 6 (S): CB 62.770 62.770 62.846 -0.076 RESID 6 (S): H 7.740 7.740 7.699 0.041 RESID 7 (K): N 119.755 119.755 122.528 -2.773 RESID 7 (K): HA 4.143 4.143 4.125 0.018 RESID 7 (K): C 179.622 179.622 178.580 1.042 RESID 7 (K): CA 58.006 58.006 58.403 -0.397 RESID 7 (K): CB 31.742 31.742 31.780 -0.038 RESID 7 (K): H 7.523 7.523 7.839 -0.316 RESID 8 (I): N 119.544 119.544 120.150 -0.606 RESID 8 (I): HA 3.643 3.643 3.682 -0.039 RESID 8 (I): C 177.510 177.510 177.273 0.237 RESID 8 (I): CA 65.180 65.180 63.232 1.948 RESID 8 (I): CB 37.461 37.461 36.182 1.279 RESID 8 (I): H 8.132 8.132 7.692 0.440 RESID 9 (M): N 114.616 114.616 117.997 -3.381 RESID 9 (M): HA 4.104 4.104 4.165 -0.061 RESID 9 (M): C 177.018 177.018 176.960 0.058 RESID 9 (M): CA 56.601 56.601 57.864 -1.263 RESID 9 (M): CB 31.479 31.479 31.747 -0.268 RESID 9 (M): H 7.835 7.835 7.590 0.245 RESID 10 (E): N 116.206 116.206 118.875 -2.669 RESID 10 (E): HA 4.152 4.152 4.167 -0.015 RESID 10 (E): C 176.263 176.263 176.978 -0.715 RESID 10 (E): CA 57.083 57.083 57.087 -0.005 RESID 10 (E): CB 30.010 30.010 29.834 0.176 RESID 10 (E): H 7.318 7.318 7.912 -0.594 RESID 11 (N): N 119.007 119.007 117.776 1.231 RESID 11 (N): HA 5.141 5.141 5.083 0.058 RESID 11 (N): C 173.093 173.093 173.103 -0.010 RESID 11 (N): CA 50.709 50.709 51.237 -0.528 RESID 11 (N): CB 40.100 40.100 39.306 0.794 RESID 11 (N): H 7.707 7.707 7.918 -0.211 RESID 12 (P): HA 4.283 4.283 4.065 0.218 RESID 12 (P): C 177.932 177.932 177.556 0.376 RESID 12 (P): CA 65.228 65.228 65.146 0.082 RESID 12 (P): CB 32.008 32.008 31.698 0.310 RESID 13 (D): N 116.410 116.410 117.180 -0.770 RESID 13 (D): HA 4.425 4.425 4.482 -0.057 RESID 13 (D): C 178.456 178.456 178.478 -0.022 RESID 13 (D): CA 56.809 56.809 57.270 -0.461 RESID 13 (D): CB 39.939 39.939 40.789 -0.850 RESID 13 (D): H 8.218 8.218 8.405 -0.188 RESID 14 (V): N 120.053 120.053 120.615 -0.562 RESID 14 (V): HA 3.782 3.782 3.846 -0.064 RESID 14 (V): C 177.045 177.045 177.555 -0.510 RESID 14 (V): CA 64.350 64.350 65.647 -1.298 RESID 14 (V): CB 31.761 31.761 31.417 0.344 RESID 14 (V): H 7.722 7.722 8.173 -0.451 RESID 15 (A): N 121.814 121.814 122.933 -1.119 RESID 15 (A): HA 3.922 3.922 3.809 0.113 RESID 15 (A): C 180.315 180.315 179.298 1.017 RESID 15 (A): CA 55.654 55.654 55.212 0.442 RESID 15 (A): CB 18.177 18.177 18.212 -0.035 RESID 15 (A): H 8.245 8.245 7.481 0.764 RESID 16 (M): N 114.438 114.438 115.785 -1.347 RESID 16 (M): HA 4.234 4.234 4.385 -0.151 RESID 16 (M): C 178.930 178.930 178.899 0.031 RESID 16 (M): CA 58.011 58.011 56.996 1.015 RESID 16 (M): CB 32.027 32.027 32.255 -0.228 RESID 16 (M): H 7.878 7.878 7.727 0.151 RESID 17 (A): N 123.280 123.280 123.597 -0.317 RESID 17 (A): HA 4.178 4.178 4.221 -0.043 RESID 17 (A): C 179.091 179.091 179.551 -0.460 RESID 17 (A): CA 54.563 54.563 54.773 -0.210 RESID 17 (A): CB 18.391 18.391 18.074 0.317 RESID 17 (A): H 7.647 7.647 7.961 -0.314 RESID 18 (F): N 114.808 114.808 117.016 -2.208 RESID 18 (F): HA 4.118 4.118 4.264 -0.146 RESID 18 (F): C 175.169 175.169 176.574 -1.405 RESID 18 (F): CA 59.434 59.434 60.434 -1.000 RESID 18 (F): CB 39.043 39.043 38.817 0.226 RESID 18 (F): H 8.032 8.032 8.736 -0.704 RESID 19 (Q): N 114.221 114.221 117.244 -3.023 RESID 19 (Q): HA 4.067 4.067 4.234 -0.167 RESID 19 (Q): C 175.843 175.843 176.017 -0.174 RESID 19 (Q): CA 56.147 56.147 56.036 0.111 RESID 19 (Q): CB 28.620 28.620 28.827 -0.207 RESID 19 (Q): H 7.414 7.414 7.532 -0.118 RESID 20 (N): N 119.994 119.994 120.592 -0.598 RESID 20 (N): HA 4.883 4.883 5.198 -0.315 RESID 20 (N): C 174.726 174.726 173.941 0.785 RESID 20 (N): CA 50.601 50.601 50.122 0.479 RESID 20 (N): CB 39.257 39.257 39.590 -0.333 RESID 20 (N): H 7.497 7.497 7.926 -0.429 RESID 21 (P): HA 4.189 4.189 4.476 -0.287 RESID 21 (P): C 178.747 178.747 178.371 0.376 RESID 21 (P): CA 65.046 65.046 65.576 -0.530 RESID 21 (P): CB 32.121 32.121 32.406 -0.285 RESID 22 (R): N 117.899 117.899 118.788 -0.889 RESID 22 (R): HA 4.093 4.093 3.985 0.108 RESID 22 (R): C 178.827 178.827 178.401 0.426 RESID 22 (R): CA 58.986 58.986 58.963 0.023 RESID 22 (R): CB 30.431 30.431 29.424 1.008 RESID 22 (R): H 8.066 8.066 8.589 -0.523 RESID 23 (V): N 119.694 119.694 119.508 0.186 RESID 23 (V): HA 3.384 3.384 3.714 -0.330 RESID 23 (V): C 177.319 177.319 177.653 -0.334 RESID 23 (V): CA 65.748 65.748 66.206 -0.458 RESID 23 (V): CB 31.521 31.521 30.955 0.566 RESID 23 (V): H 7.199 7.199 7.437 -0.238 RESID 24 (Q): N 117.842 117.842 119.769 -1.927 RESID 24 (Q): HA 3.633 3.633 3.705 -0.072 RESID 24 (Q): C 177.902 177.902 178.150 -0.248 RESID 24 (Q): CA 59.669 59.669 59.138 0.531 RESID 24 (Q): CB 28.020 28.020 28.538 -0.518 RESID 24 (Q): H 7.790 7.790 7.869 -0.079 RESID 25 (A): N 119.267 119.267 120.709 -1.442 RESID 25 (A): HA 4.046 4.046 4.042 0.004 RESID 25 (A): C 179.854 179.854 179.044 0.810 RESID 25 (A): CA 55.046 55.046 54.619 0.427 RESID 25 (A): CB 17.824 17.824 18.139 -0.315 RESID 25 (A): H 7.808 7.808 8.556 -0.748 RESID 26 (A): N 120.738 120.738 122.000 -1.262 RESID 26 (A): HA 3.921 3.921 3.650 0.271 RESID 26 (A): C 179.988 179.988 179.773 0.215 RESID 26 (A): CA 55.199 55.199 54.543 0.656 RESID 26 (A): CB 18.171 18.171 17.898 0.273 RESID 26 (A): H 7.500 7.500 7.453 0.047 RESID 27 (L): N 118.511 118.511 118.977 -0.466 RESID 27 (L): HA 3.913 3.913 4.130 -0.217 RESID 27 (L): C 179.923 179.923 179.163 0.760 RESID 27 (L): CA 58.059 58.059 57.979 0.080 RESID 27 (L): CB 40.928 40.928 41.917 -0.989 RESID 27 (L): H 8.324 8.324 8.093 0.231 RESID 28 (M): N 118.681 118.681 116.952 1.729 RESID 28 (M): HA 4.144 4.144 4.048 0.096 RESID 28 (M): C 179.635 179.635 178.979 0.656 RESID 28 (M): CA 58.734 58.734 59.067 -0.333 RESID 28 (M): CB 31.901 31.901 32.409 -0.508 RESID 28 (M): H 8.127 8.127 8.326 -0.199 RESID 29 (E): N 119.813 119.813 119.181 0.632 RESID 29 (E): HA 4.226 4.226 4.192 0.034 RESID 29 (E): C 180.544 180.544 179.005 1.539 RESID 29 (E): CA 59.696 59.696 58.916 0.780 RESID 29 (E): CB 29.677 29.677 30.032 -0.355 RESID 29 (E): H 8.302 8.302 8.240 0.062 RESID 30 (C): N 118.465 118.465 119.690 -1.225 RESID 30 (C): HA 4.453 4.453 4.313 0.140 RESID 30 (C): C 175.357 175.357 175.959 -0.602 RESID 30 (C): CA 62.482 62.482 62.266 0.216 RESID 30 (C): CB 26.790 26.790 26.553 0.237 RESID 30 (C): H 8.465 8.465 8.035 0.430 RESID 31 (S): N 114.366 114.366 113.833 0.533 RESID 31 (S): HA 4.174 4.174 4.229 -0.055 RESID 31 (S): C 175.371 175.371 176.029 -0.658 RESID 31 (S): CA 60.932 60.932 60.946 -0.014 RESID 31 (S): CB 62.749 62.749 63.261 -0.512 RESID 31 (S): H 7.859 7.859 7.725 0.134 RESID 32 (E): N 119.996 119.996 119.347 0.649 RESID 32 (E): HA 4.204 4.204 4.225 -0.021 RESID 32 (E): C 176.983 176.983 176.632 0.351 RESID 32 (E): CA 57.972 57.972 58.163 -0.191 RESID 32 (E): CB 30.077 30.077 30.530 -0.453 RESID 32 (E): H 7.254 7.254 7.948 -0.694 RESID 33 (N): N 113.026 113.026 111.895 1.131 RESID 33 (N): HA 4.973 4.973 4.894 0.079 RESID 33 (N): C 173.504 173.504 173.009 0.495 RESID 33 (N): CA 50.736 50.736 51.635 -0.899 RESID 33 (N): CB 39.485 39.485 37.855 1.629 RESID 33 (N): H 7.370 7.370 7.646 -0.276 RESID 34 (P): HA 4.574 4.574 4.340 0.234 RESID 34 (P): C 178.270 178.270 177.318 0.952 RESID 34 (P): CA 64.827 64.827 65.084 -0.257 RESID 34 (P): CB 31.754 31.754 31.761 -0.007 RESID 35 (M): N 115.258 115.258 113.373 1.885 RESID 35 (M): HA 4.330 4.330 4.263 0.067 RESID 35 (M): C 178.569 178.569 176.847 1.722 RESID 35 (M): CA 57.050 57.050 56.514 0.536 RESID 35 (M): CB 31.300 31.300 30.657 0.643 RESID 35 (M): H 7.962 7.962 8.300 -0.338 RESID 36 (N): N 117.357 117.357 116.793 0.564 RESID 36 (N): HA 4.573 4.573 4.745 -0.172 RESID 36 (N): C 176.470 176.470 177.084 -0.614 RESID 36 (N): CA 55.126 55.126 55.007 0.119 RESID 36 (N): CB 38.442 38.442 37.768 0.674 RESID 36 (N): H 8.462 8.462 8.219 0.243 RESID 37 (I): N 121.622 121.622 121.740 -0.118 RESID 37 (I): HA 4.110 4.110 3.870 0.240 RESID 37 (I): C 177.331 177.331 176.453 0.878 RESID 37 (I): CA 62.588 62.588 62.199 0.389 RESID 37 (I): CB 38.015 38.015 38.018 -0.003 RESID 37 (I): H 7.820 7.820 7.470 0.350 RESID 38 (M): N 118.071 118.071 117.554 0.517 RESID 38 (M): HA 4.174 4.174 4.159 0.015 RESID 38 (M): C 178.456 178.456 176.270 2.186 RESID 38 (M): CA 57.563 57.563 57.288 0.275 RESID 38 (M): CB 31.533 31.533 31.350 0.183 RESID 38 (M): H 7.479 7.479 7.531 -0.052 RESID 39 (K): N 117.427 117.427 117.261 0.166 RESID 39 (K): HA 3.947 3.947 4.268 -0.321 RESID 39 (K): C 177.456 177.456 177.842 -0.386 RESID 39 (K): CA 58.012 58.012 56.864 1.149 RESID 39 (K): CB 31.773 31.773 33.898 -2.125 RESID 39 (K): H 7.580 7.580 7.430 0.150 RESID 40 (Y): N 116.049 116.049 119.770 -3.721 RESID 40 (Y): HA 4.530 4.530 4.405 0.125 RESID 40 (Y): C 175.635 175.635 177.928 -2.293 RESID 40 (Y): CA 58.398 58.398 58.572 -0.174 RESID 40 (Y): CB 39.490 39.490 37.167 2.322 RESID 40 (Y): H 7.651 7.651 7.299 0.352 RESID 41 (Q): N 116.626 116.626 119.289 -2.663 RESID 41 (Q): HA 4.333 4.333 3.970 0.363 RESID 41 (Q): C 175.887 175.887 176.891 -1.004 RESID 41 (Q): CA 58.586 58.586 58.759 -0.173 RESID 41 (Q): CB 29.047 29.047 27.898 1.149 RESID 41 (Q): H 7.001 7.001 7.736 -0.735 RESID 42 (N): N 114.491 114.491 115.986 -1.495 RESID 42 (N): HA 4.862 4.862 4.653 0.209 RESID 42 (N): C 173.784 173.784 175.464 -1.680 RESID 42 (N): CA 52.532 52.532 53.878 -1.346 RESID 42 (N): CB 38.588 38.588 39.530 -0.942 RESID 42 (N): H 8.281 8.281 7.536 0.745 RESID 43 (D): N 122.981 122.981 122.041 0.940 RESID 43 (D): HA 4.755 4.755 4.634 0.121 RESID 43 (D): C 174.773 174.773 176.367 -1.594 RESID 43 (D): CA 52.607 52.607 53.376 -0.769 RESID 43 (D): CB 41.369 41.369 40.700 0.669 RESID 43 (D): H 7.960 7.960 7.865 0.095 RESID 44 (K): N 125.893 125.893 127.571 -1.678 RESID 44 (K): HA 3.860 3.860 3.871 -0.011 RESID 44 (K): C 177.796 177.796 178.238 -0.442 RESID 44 (K): CA 59.796 59.796 59.336 0.460 RESID 44 (K): CB 32.536 32.536 32.520 0.016 RESID 44 (K): H 8.361 8.361 8.099 0.262 RESID 45 (E): N 116.698 116.698 119.139 -2.441 RESID 45 (E): HA 4.067 4.067 4.141 -0.074 RESID 45 (E): C 178.724 178.724 178.899 -0.175 RESID 45 (E): CA 59.455 59.455 59.242 0.213 RESID 45 (E): CB 29.757 29.757 29.388 0.369 RESID 45 (E): H 8.127 8.127 8.190 -0.063 RESID 46 (V): N 117.476 117.476 119.643 -2.167 RESID 46 (V): HA 3.414 3.414 3.693 -0.279 RESID 46 (V): C 177.879 177.879 178.005 -0.126 RESID 46 (V): CA 66.430 66.430 65.784 0.646 RESID 46 (V): CB 32.028 32.028 31.592 0.436 RESID 46 (V): H 7.452 7.452 7.724 -0.272 RESID 47 (M): N 117.027 117.027 119.349 -2.322 RESID 47 (M): HA 4.479 4.479 4.218 0.261 RESID 47 (M): C 179.307 179.307 177.605 1.702 RESID 47 (M): CA 56.809 56.809 58.751 -1.942 RESID 47 (M): CB 30.371 30.371 31.711 -1.340 RESID 47 (M): H 8.542 8.542 8.364 0.178 RESID 48 (D): N 119.811 119.811 120.231 -0.420 RESID 48 (D): HA 4.492 4.492 4.475 0.017 RESID 48 (D): C 179.136 179.136 178.973 0.163 RESID 48 (D): CA 57.571 57.571 57.268 0.303 RESID 48 (D): CB 40.453 40.453 40.933 -0.480 RESID 48 (D): H 8.580 8.580 7.857 0.723 RESID 49 (V): N 118.816 118.816 120.337 -1.521 RESID 49 (V): HA 3.638 3.638 3.692 -0.054 RESID 49 (V): C 177.777 177.777 177.948 -0.171 RESID 49 (V): CA 66.457 66.457 66.601 -0.144 RESID 49 (V): CB 31.066 31.066 32.153 -1.087 RESID 49 (V): H 7.319 7.319 7.485 -0.166 RESID 50 (F): N 120.305 120.305 118.532 1.773 RESID 50 (F): HA 4.136 4.136 4.214 -0.078 RESID 50 (F): C 178.505 178.505 177.945 0.560 RESID 50 (F): CA 61.540 61.540 61.915 -0.375 RESID 50 (F): CB 38.309 38.309 38.574 -0.265 RESID 50 (F): H 8.529 8.529 9.205 -0.676 RESID 51 (N): N 117.888 117.888 117.203 0.685 RESID 51 (N): HA 4.415 4.415 4.556 -0.141 RESID 51 (N): C 177.863 177.863 177.230 0.633 RESID 51 (N): CA 56.168 56.168 56.012 0.156 RESID 51 (N): CB 38.309 38.309 38.642 -0.333 RESID 51 (N): H 8.886 8.886 8.510 0.376 RESID 52 (K): N 120.120 120.120 121.363 -1.243 RESID 52 (K): HA 4.110 4.110 4.048 0.062 RESID 52 (K): C 179.002 179.002 178.476 0.526 RESID 52 (K): CA 58.974 58.974 59.062 -0.088 RESID 52 (K): CB 32.055 32.055 32.439 -0.384 RESID 52 (K): H 7.760 7.760 7.329 0.431 RESID 53 (I): N 117.988 117.988 120.100 -2.112 RESID 53 (I): HA 3.757 3.757 3.506 0.251 RESID 53 (I): C 177.686 177.686 177.708 -0.022 RESID 53 (I): CA 65.041 65.041 64.901 0.140 RESID 53 (I): CB 37.667 37.667 37.709 -0.042 RESID 53 (I): H 8.400 8.400 8.705 -0.305 RESID 54 (S): N 114.267 114.267 113.872 0.395 RESID 54 (S): HA 4.050 4.050 4.239 -0.189 RESID 54 (S): C 175.690 175.690 176.108 -0.418 RESID 54 (S): CA 61.417 61.417 60.632 0.785 RESID 54 (S): CB 62.922 62.922 63.014 -0.092 RESID 54 (S): H 8.042 8.042 7.591 0.451 RESID 55 (Q): N 118.045 118.045 119.531 -1.486 RESID 55 (Q): HA 4.140 4.140 4.078 0.062 RESID 55 (Q): C 177.193 177.193 177.879 -0.686 RESID 55 (Q): CA 57.082 57.082 57.935 -0.853 RESID 55 (Q): CB 28.720 28.720 28.997 -0.277 RESID 55 (Q): H 7.415 7.415 7.495 -0.080 RESID 56 (L): N 118.492 118.492 117.573 0.919 RESID 56 (L): HA 4.033 4.033 4.101 -0.068 RESID 56 (L): C 176.578 176.578 176.489 0.089 RESID 56 (L): CA 55.905 55.905 56.153 -0.248 RESID 56 (L): CB 42.549 42.549 42.650 -0.101 RESID 56 (L): H 7.732 7.732 7.809 -0.077 RESID 57 (F): N 116.774 116.774 115.276 1.498 RESID 57 (F): HA 4.892 4.892 4.932 -0.040 RESID 57 (F): C 173.125 173.125 173.738 -0.613 RESID 57 (F): CA 55.211 55.211 53.666 1.545 RESID 57 (F): CB 39.023 39.023 37.816 1.207 RESID 57 (F): H 7.629 7.629 7.270 0.359 RESID 58 (P): HA 4.480 4.480 4.412 0.068 RESID 58 (P): C 178.090 178.090 177.102 0.988 RESID 58 (P): CA 63.972 63.972 63.826 0.146 RESID 58 (P): CB 30.927 30.927 31.372 -0.445 RESID 59 (G): N 108.335 108.335 106.561 1.774 RESID 59 (G): C 174.930 174.930 173.491 1.439 RESID 59 (G): CA 45.384 45.384 45.627 -0.243 RESID 59 (G): H 8.411 8.411 8.223 0.188 RESID 60 (M): N 119.206 119.206 122.064 -2.858 RESID 60 (M): HA 4.467 4.467 4.428 0.039 RESID 60 (M): C 176.320 176.320 175.741 0.579 RESID 60 (M): CA 56.395 56.395 56.424 -0.029 RESID 60 (M): CB 32.964 32.964 30.731 2.233 RESID 60 (M): H 8.053 8.053 8.270 -0.217 RESID 61 (T): N 111.041 111.041 116.793 -5.752 RESID 61 (T): HA 4.402 4.402 4.365 0.037 RESID 61 (T): C 173.976 173.976 175.018 -1.042 RESID 61 (T): CA 61.233 61.233 62.020 -0.787 RESID 61 (T): CB 70.120 70.120 70.198 -0.078 RESID 61 (T): H 7.880 7.880 8.022 -0.142 N HA C CA CB H RESID 3 (E): 1.839 -0.044 0.154 -0.032 1.450 -0.958 RESID 4 (V): 0.118 -0.090 -0.309 1.192 -0.315 0.414 RESID 5 (I): -0.256 -0.091 -0.042 -0.486 -0.142 0.404 RESID 6 (S): -0.982 -0.212 0.264 0.809 -0.076 0.041 RESID 7 (K): -2.773 0.018 1.042 -0.397 -0.038 -0.316 RESID 8 (I): -0.606 -0.039 0.237 1.948 1.279 0.440 RESID 9 (M): -3.381 -0.061 0.058 -1.263 -0.268 0.245 RESID 10 (E): -2.669 -0.015 -0.715 -0.005 0.176 -0.594 RESID 11 (N): 1.231 0.058 -0.010 -0.528 0.794 -0.211 RESID 12 (P): ----- 0.218 0.376 0.082 0.310 ----- RESID 13 (D): -0.770 -0.057 -0.022 -0.461 -0.850 -0.188 RESID 14 (V): -0.562 -0.064 -0.510 -1.298 0.344 -0.451 RESID 15 (A): -1.119 0.113 1.017 0.442 -0.035 0.764 RESID 16 (M): -1.347 -0.151 0.031 1.015 -0.228 0.151 RESID 17 (A): -0.317 -0.043 -0.460 -0.210 0.317 -0.314 RESID 18 (F): -2.208 -0.146 -1.405 -1.000 0.226 -0.704 RESID 19 (Q): -3.023 -0.167 -0.174 0.111 -0.207 -0.118 RESID 20 (N): -0.598 -0.315 0.785 0.479 -0.333 -0.429 RESID 21 (P): ----- -0.287 0.376 -0.530 -0.285 ----- RESID 22 (R): -0.889 0.108 0.426 0.023 1.008 -0.523 RESID 23 (V): 0.186 -0.330 -0.334 -0.458 0.566 -0.238 RESID 24 (Q): -1.927 -0.072 -0.248 0.531 -0.518 -0.079 RESID 25 (A): -1.442 0.004 0.810 0.427 -0.315 -0.748 RESID 26 (A): -1.262 0.271 0.215 0.656 0.273 0.047 RESID 27 (L): -0.466 -0.217 0.760 0.080 -0.989 0.231 RESID 28 (M): 1.729 0.096 0.656 -0.333 -0.508 -0.199 RESID 29 (E): 0.632 0.034 1.539 0.780 -0.355 0.062 RESID 30 (C): -1.225 0.140 -0.602 0.216 0.237 0.430 RESID 31 (S): 0.533 -0.055 -0.658 -0.014 -0.512 0.134 RESID 32 (E): 0.649 -0.021 0.351 -0.191 -0.453 -0.694 RESID 33 (N): 1.131 0.079 0.495 -0.899 1.629 -0.276 RESID 34 (P): ----- 0.234 0.952 -0.257 -0.007 ----- RESID 35 (M): 1.885 0.067 1.722 0.536 0.643 -0.338 RESID 36 (N): 0.564 -0.172 -0.614 0.119 0.674 0.243 RESID 37 (I): -0.118 0.240 0.878 0.389 -0.003 0.350 RESID 38 (M): 0.517 0.015 2.186 0.275 0.183 -0.052 RESID 39 (K): 0.166 -0.321 -0.386 1.149 -2.125 0.150 RESID 40 (Y): -3.721 0.125 -2.293 -0.174 2.322 0.352 RESID 41 (Q): -2.663 0.363 -1.004 -0.173 1.149 -0.735 RESID 42 (N): -1.495 0.209 -1.680 -1.346 -0.942 0.745 RESID 43 (D): 0.940 0.121 -1.594 -0.769 0.669 0.095 RESID 44 (K): -1.678 -0.011 -0.442 0.460 0.016 0.262 RESID 45 (E): -2.441 -0.074 -0.175 0.213 0.369 -0.063 RESID 46 (V): -2.167 -0.279 -0.126 0.646 0.436 -0.272 RESID 47 (M): -2.322 0.261 1.702 -1.942 -1.340 0.178 RESID 48 (D): -0.420 0.017 0.163 0.303 -0.480 0.723 RESID 49 (V): -1.521 -0.054 -0.171 -0.144 -1.087 -0.166 RESID 50 (F): 1.773 -0.078 0.560 -0.375 -0.265 -0.676 RESID 51 (N): 0.685 -0.141 0.633 0.156 -0.333 0.376 RESID 52 (K): -1.243 0.062 0.526 -0.088 -0.384 0.431 RESID 53 (I): -2.112 0.251 -0.022 0.140 -0.042 -0.305 RESID 54 (S): 0.395 -0.189 -0.418 0.785 -0.092 0.451 RESID 55 (Q): -1.486 0.062 -0.686 -0.853 -0.277 -0.080 RESID 56 (L): 0.919 -0.068 0.089 -0.248 -0.101 -0.077 RESID 57 (F): 1.498 -0.040 -0.613 1.545 1.207 0.359 RESID 58 (P): ----- 0.068 0.988 0.146 -0.445 ----- RESID 59 (G): 1.774 ----- 1.439 -0.243 ----- 0.188 RESID 60 (M): -2.858 0.039 0.579 -0.029 2.233 -0.217 RESID 61 (T): -5.752 0.037 -1.042 -0.787 -0.078 -0.142 DATA CS_STAT_INFO N RMS: 1.960 ppm Count: 56 Average Difference: 0.838 +/- 1.787 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 59 Average Difference: 0.012 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 60 Average Difference: -0.108 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.704 ppm Count: 60 Average Difference: -0.014 +/- 0.710 ppm DATA CS_STAT_INFO CB RMS: 0.786 ppm Count: 59 Average Difference: -0.063 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 56 Average Difference: 0.038 +/- 0.404 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.204 -6.123 RESID 2 (E): HA 3.860 3.860 3.986 -0.126 RESID 2 (E): C 179.259 179.259 178.298 0.961 RESID 2 (E): CA 60.360 60.360 59.199 1.161 RESID 2 (E): CB 28.726 28.726 29.287 -0.561 RESID 2 (E): H 8.756 8.756 8.950 -0.195 RESID 3 (E): N 120.051 120.051 119.179 0.872 RESID 3 (E): HA 4.016 4.016 4.067 -0.051 RESID 3 (E): C 178.863 178.863 178.670 0.193 RESID 3 (E): CA 59.006 59.006 59.392 -0.386 RESID 3 (E): CB 30.365 30.365 29.313 1.052 RESID 3 (E): H 7.722 7.722 8.448 -0.726 RESID 4 (V): N 120.223 120.223 118.812 1.411 RESID 4 (V): HA 3.509 3.509 3.727 -0.218 RESID 4 (V): C 177.687 177.687 178.319 -0.632 RESID 4 (V): CA 66.667 66.667 65.768 0.899 RESID 4 (V): CB 31.541 31.541 31.833 -0.292 RESID 4 (V): H 7.815 7.815 7.394 0.421 RESID 5 (I): N 118.475 118.475 119.871 -1.396 RESID 5 (I): HA 3.500 3.500 3.502 -0.002 RESID 5 (I): C 177.638 177.638 177.434 0.204 RESID 5 (I): CA 64.361 64.361 64.784 -0.423 RESID 5 (I): CB 37.136 37.136 37.103 0.033 RESID 5 (I): H 8.293 8.293 8.257 0.036 RESID 6 (S): N 113.327 113.327 115.029 -1.702 RESID 6 (S): HA 4.034 4.034 4.203 -0.169 RESID 6 (S): C 176.398 176.398 176.102 0.296 RESID 6 (S): CA 61.781 61.781 60.981 0.800 RESID 6 (S): CB 62.770 62.770 63.095 -0.325 RESID 6 (S): H 7.740 7.740 7.742 -0.002 RESID 7 (K): N 119.755 119.755 122.143 -2.388 RESID 7 (K): HA 4.143 4.143 4.065 0.078 RESID 7 (K): C 179.622 179.622 178.472 1.150 RESID 7 (K): CA 58.006 58.006 58.241 -0.235 RESID 7 (K): CB 31.742 31.742 31.882 -0.140 RESID 7 (K): H 7.523 7.523 7.900 -0.377 RESID 8 (I): N 119.544 119.544 120.426 -0.882 RESID 8 (I): HA 3.643 3.643 3.775 -0.132 RESID 8 (I): C 177.510 177.510 177.083 0.427 RESID 8 (I): CA 65.180 65.180 63.766 1.415 RESID 8 (I): CB 37.461 37.461 37.875 -0.414 RESID 8 (I): H 8.132 8.132 7.391 0.741 RESID 9 (M): N 114.616 114.616 116.928 -2.312 RESID 9 (M): HA 4.104 4.104 4.121 -0.017 RESID 9 (M): C 177.018 177.018 176.446 0.572 RESID 9 (M): CA 56.601 56.601 57.388 -0.787 RESID 9 (M): CB 31.479 31.479 31.845 -0.366 RESID 9 (M): H 7.835 7.835 7.263 0.572 RESID 10 (E): N 116.206 116.206 117.595 -1.389 RESID 10 (E): HA 4.152 4.152 4.045 0.107 RESID 10 (E): C 176.263 176.263 177.032 -0.769 RESID 10 (E): CA 57.083 57.083 57.342 -0.259 RESID 10 (E): CB 30.010 30.010 29.396 0.614 RESID 10 (E): H 7.318 7.318 7.550 -0.232 RESID 11 (N): N 119.007 119.007 117.252 1.755 RESID 11 (N): HA 5.141 5.141 5.061 0.080 RESID 11 (N): C 173.093 173.093 173.323 -0.230 RESID 11 (N): CA 50.709 50.709 50.368 0.341 RESID 11 (N): CB 40.100 40.100 40.011 0.089 RESID 11 (N): H 7.707 7.707 7.597 0.110 RESID 12 (P): HA 4.283 4.283 4.122 0.161 RESID 12 (P): C 177.932 177.932 177.671 0.261 RESID 12 (P): CA 65.228 65.228 65.130 0.098 RESID 12 (P): CB 32.008 32.008 31.746 0.262 RESID 13 (D): N 116.410 116.410 116.380 0.030 RESID 13 (D): HA 4.425 4.425 4.449 -0.024 RESID 13 (D): C 178.456 178.456 178.268 0.188 RESID 13 (D): CA 56.809 56.809 57.175 -0.366 RESID 13 (D): CB 39.939 39.939 40.575 -0.636 RESID 13 (D): H 8.218 8.218 8.313 -0.095 RESID 14 (V): N 120.053 120.053 120.635 -0.582 RESID 14 (V): HA 3.782 3.782 3.791 -0.009 RESID 14 (V): C 177.045 177.045 177.638 -0.593 RESID 14 (V): CA 64.350 64.350 66.097 -1.747 RESID 14 (V): CB 31.761 31.761 31.475 0.286 RESID 14 (V): H 7.722 7.722 8.247 -0.525 RESID 15 (A): N 121.814 121.814 122.293 -0.479 RESID 15 (A): HA 3.922 3.922 3.791 0.131 RESID 15 (A): C 180.315 180.315 179.155 1.160 RESID 15 (A): CA 55.654 55.654 55.121 0.533 RESID 15 (A): CB 18.177 18.177 18.168 0.009 RESID 15 (A): H 8.245 8.245 7.542 0.703 RESID 16 (M): N 114.438 114.438 117.163 -2.725 RESID 16 (M): HA 4.234 4.234 4.307 -0.073 RESID 16 (M): C 178.930 178.930 178.599 0.331 RESID 16 (M): CA 58.011 58.011 58.140 -0.129 RESID 16 (M): CB 32.027 32.027 32.988 -0.961 RESID 16 (M): H 7.878 7.878 7.767 0.111 RESID 17 (A): N 123.280 123.280 123.535 -0.255 RESID 17 (A): HA 4.178 4.178 4.188 -0.010 RESID 17 (A): C 179.091 179.091 179.624 -0.533 RESID 17 (A): CA 54.563 54.563 54.926 -0.363 RESID 17 (A): CB 18.391 18.391 18.075 0.316 RESID 17 (A): H 7.647 7.647 8.160 -0.513 RESID 18 (F): N 114.808 114.808 116.067 -1.259 RESID 18 (F): HA 4.118 4.118 4.241 -0.123 RESID 18 (F): C 175.169 175.169 176.445 -1.276 RESID 18 (F): CA 59.434 59.434 60.673 -1.239 RESID 18 (F): CB 39.043 39.043 38.722 0.321 RESID 18 (F): H 8.032 8.032 8.621 -0.589 RESID 19 (Q): N 114.221 114.221 117.302 -3.081 RESID 19 (Q): HA 4.067 4.067 4.325 -0.258 RESID 19 (Q): C 175.843 175.843 175.569 0.274 RESID 19 (Q): CA 56.147 56.147 55.783 0.364 RESID 19 (Q): CB 28.620 28.620 28.805 -0.185 RESID 19 (Q): H 7.414 7.414 7.605 -0.191 RESID 20 (N): N 119.994 119.994 119.356 0.638 RESID 20 (N): HA 4.883 4.883 5.184 -0.301 RESID 20 (N): C 174.726 174.726 174.030 0.696 RESID 20 (N): CA 50.601 50.601 50.388 0.213 RESID 20 (N): CB 39.257 39.257 40.473 -1.216 RESID 20 (N): H 7.497 7.497 7.905 -0.408 RESID 21 (P): HA 4.189 4.189 4.429 -0.240 RESID 21 (P): C 178.747 178.747 178.344 0.403 RESID 21 (P): CA 65.046 65.046 65.690 -0.644 RESID 21 (P): CB 32.121 32.121 32.081 0.039 RESID 22 (R): N 117.899 117.899 118.737 -0.838 RESID 22 (R): HA 4.093 4.093 4.058 0.035 RESID 22 (R): C 178.827 178.827 178.392 0.435 RESID 22 (R): CA 58.986 58.986 58.498 0.488 RESID 22 (R): CB 30.431 30.431 28.899 1.532 RESID 22 (R): H 8.066 8.066 8.732 -0.666 RESID 23 (V): N 119.694 119.694 120.032 -0.338 RESID 23 (V): HA 3.384 3.384 3.730 -0.346 RESID 23 (V): C 177.319 177.319 177.849 -0.530 RESID 23 (V): CA 65.748 65.748 66.203 -0.455 RESID 23 (V): CB 31.521 31.521 30.821 0.700 RESID 23 (V): H 7.199 7.199 7.551 -0.352 RESID 24 (Q): N 117.842 117.842 119.887 -2.045 RESID 24 (Q): HA 3.633 3.633 3.788 -0.155 RESID 24 (Q): C 177.902 177.902 178.195 -0.293 RESID 24 (Q): CA 59.669 59.669 59.274 0.395 RESID 24 (Q): CB 28.020 28.020 28.571 -0.551 RESID 24 (Q): H 7.790 7.790 8.292 -0.502 RESID 25 (A): N 119.267 119.267 120.693 -1.426 RESID 25 (A): HA 4.046 4.046 4.155 -0.109 RESID 25 (A): C 179.854 179.854 179.192 0.662 RESID 25 (A): CA 55.046 55.046 54.449 0.597 RESID 25 (A): CB 17.824 17.824 17.999 -0.175 RESID 25 (A): H 7.808 7.808 8.389 -0.581 RESID 26 (A): N 120.738 120.738 122.312 -1.574 RESID 26 (A): HA 3.921 3.921 3.692 0.229 RESID 26 (A): C 179.988 179.988 179.721 0.267 RESID 26 (A): CA 55.199 55.199 54.536 0.663 RESID 26 (A): CB 18.171 18.171 17.961 0.210 RESID 26 (A): H 7.500 7.500 7.421 0.079 RESID 27 (L): N 118.511 118.511 119.307 -0.796 RESID 27 (L): HA 3.913 3.913 4.148 -0.235 RESID 27 (L): C 179.923 179.923 178.862 1.061 RESID 27 (L): CA 58.059 58.059 57.953 0.106 RESID 27 (L): CB 40.928 40.928 42.012 -1.084 RESID 27 (L): H 8.324 8.324 8.314 0.010 RESID 28 (M): N 118.681 118.681 118.014 0.667 RESID 28 (M): HA 4.144 4.144 4.060 0.084 RESID 28 (M): C 179.635 179.635 178.415 1.220 RESID 28 (M): CA 58.734 58.734 58.886 -0.152 RESID 28 (M): CB 31.901 31.901 32.532 -0.631 RESID 28 (M): H 8.127 8.127 8.123 0.004 RESID 29 (E): N 119.813 119.813 118.903 0.910 RESID 29 (E): HA 4.226 4.226 4.173 0.053 RESID 29 (E): C 180.544 180.544 178.938 1.606 RESID 29 (E): CA 59.696 59.696 58.834 0.862 RESID 29 (E): CB 29.677 29.677 29.991 -0.314 RESID 29 (E): H 8.302 8.302 8.259 0.043 RESID 30 (C): N 118.465 118.465 119.960 -1.495 RESID 30 (C): HA 4.453 4.453 4.270 0.183 RESID 30 (C): C 175.357 175.357 175.916 -0.559 RESID 30 (C): CA 62.482 62.482 61.980 0.502 RESID 30 (C): CB 26.790 26.790 26.548 0.242 RESID 30 (C): H 8.465 8.465 8.061 0.404 RESID 31 (S): N 114.366 114.366 113.814 0.552 RESID 31 (S): HA 4.174 4.174 4.252 -0.078 RESID 31 (S): C 175.371 175.371 176.193 -0.822 RESID 31 (S): CA 60.932 60.932 61.301 -0.369 RESID 31 (S): CB 62.749 62.749 63.229 -0.480 RESID 31 (S): H 7.859 7.859 7.716 0.143 RESID 32 (E): N 119.996 119.996 119.691 0.305 RESID 32 (E): HA 4.204 4.204 4.262 -0.058 RESID 32 (E): C 176.983 176.983 176.405 0.578 RESID 32 (E): CA 57.972 57.972 57.856 0.116 RESID 32 (E): CB 30.077 30.077 30.471 -0.394 RESID 32 (E): H 7.254 7.254 7.945 -0.691 RESID 33 (N): N 113.026 113.026 112.074 0.952 RESID 33 (N): HA 4.973 4.973 4.957 0.016 RESID 33 (N): C 173.504 173.504 172.914 0.590 RESID 33 (N): CA 50.736 50.736 51.701 -0.965 RESID 33 (N): CB 39.485 39.485 37.816 1.669 RESID 33 (N): H 7.370 7.370 7.598 -0.228 RESID 34 (P): HA 4.574 4.574 4.312 0.262 RESID 34 (P): C 178.270 178.270 177.705 0.565 RESID 34 (P): CA 64.827 64.827 65.063 -0.236 RESID 34 (P): CB 31.754 31.754 31.813 -0.059 RESID 35 (M): N 115.258 115.258 116.089 -0.831 RESID 35 (M): HA 4.330 4.330 4.185 0.145 RESID 35 (M): C 178.569 178.569 176.619 1.950 RESID 35 (M): CA 57.050 57.050 57.287 -0.237 RESID 35 (M): CB 31.300 31.300 32.282 -0.982 RESID 35 (M): H 7.962 7.962 7.932 0.030 RESID 36 (N): N 117.357 117.357 119.155 -1.798 RESID 36 (N): HA 4.573 4.573 4.555 0.018 RESID 36 (N): C 176.470 176.470 177.407 -0.937 RESID 36 (N): CA 55.126 55.126 55.541 -0.415 RESID 36 (N): CB 38.442 38.442 36.910 1.532 RESID 36 (N): H 8.462 8.462 8.239 0.223 RESID 37 (I): N 121.622 121.622 121.886 -0.264 RESID 37 (I): HA 4.110 4.110 3.795 0.315 RESID 37 (I): C 177.331 177.331 177.233 0.098 RESID 37 (I): CA 62.588 62.588 63.296 -0.708 RESID 37 (I): CB 38.015 38.015 37.861 0.154 RESID 37 (I): H 7.820 7.820 7.400 0.420 RESID 38 (M): N 118.071 118.071 116.085 1.986 RESID 38 (M): HA 4.174 4.174 4.144 0.030 RESID 38 (M): C 178.456 178.456 177.346 1.110 RESID 38 (M): CA 57.563 57.563 57.084 0.478 RESID 38 (M): CB 31.533 31.533 31.459 0.074 RESID 38 (M): H 7.479 7.479 7.572 -0.093 RESID 39 (K): N 117.427 117.427 118.400 -0.973 RESID 39 (K): HA 3.947 3.947 4.129 -0.182 RESID 39 (K): C 177.456 177.456 178.574 -1.118 RESID 39 (K): CA 58.012 58.012 57.856 0.156 RESID 39 (K): CB 31.773 31.773 33.448 -1.675 RESID 39 (K): H 7.580 7.580 7.692 -0.112 RESID 40 (Y): N 116.049 116.049 119.126 -3.077 RESID 40 (Y): HA 4.530 4.530 4.292 0.238 RESID 40 (Y): C 175.635 175.635 177.961 -2.326 RESID 40 (Y): CA 58.398 58.398 58.873 -0.475 RESID 40 (Y): CB 39.490 39.490 36.727 2.763 RESID 40 (Y): H 7.651 7.651 7.744 -0.093 RESID 41 (Q): N 116.626 116.626 119.997 -3.371 RESID 41 (Q): HA 4.333 4.333 3.950 0.383 RESID 41 (Q): C 175.887 175.887 176.369 -0.482 RESID 41 (Q): CA 58.586 58.586 58.657 -0.071 RESID 41 (Q): CB 29.047 29.047 27.586 1.461 RESID 41 (Q): H 7.001 7.001 7.811 -0.810 RESID 42 (N): N 114.491 114.491 116.123 -1.632 RESID 42 (N): HA 4.862 4.862 4.667 0.195 RESID 42 (N): C 173.784 173.784 174.811 -1.027 RESID 42 (N): CA 52.532 52.532 53.775 -1.243 RESID 42 (N): CB 38.588 38.588 40.026 -1.438 RESID 42 (N): H 8.281 8.281 7.521 0.760 RESID 43 (D): N 122.981 122.981 122.059 0.922 RESID 43 (D): HA 4.755 4.755 4.793 -0.038 RESID 43 (D): C 174.773 174.773 176.394 -1.621 RESID 43 (D): CA 52.607 52.607 52.928 -0.322 RESID 43 (D): CB 41.369 41.369 40.693 0.676 RESID 43 (D): H 7.960 7.960 8.132 -0.172 RESID 44 (K): N 125.893 125.893 126.318 -0.425 RESID 44 (K): HA 3.860 3.860 3.924 -0.064 RESID 44 (K): C 177.796 177.796 178.572 -0.776 RESID 44 (K): CA 59.796 59.796 59.878 -0.082 RESID 44 (K): CB 32.536 32.536 32.420 0.116 RESID 44 (K): H 8.361 8.361 7.999 0.362 RESID 45 (E): N 116.698 116.698 119.326 -2.628 RESID 45 (E): HA 4.067 4.067 4.102 -0.035 RESID 45 (E): C 178.724 178.724 178.928 -0.204 RESID 45 (E): CA 59.455 59.455 59.492 -0.037 RESID 45 (E): CB 29.757 29.757 29.167 0.590 RESID 45 (E): H 8.127 8.127 7.991 0.136 RESID 46 (V): N 117.476 117.476 119.757 -2.281 RESID 46 (V): HA 3.414 3.414 3.720 -0.306 RESID 46 (V): C 177.879 177.879 178.032 -0.153 RESID 46 (V): CA 66.430 66.430 66.173 0.257 RESID 46 (V): CB 32.028 32.028 31.445 0.583 RESID 46 (V): H 7.452 7.452 7.793 -0.341 RESID 47 (M): N 117.027 117.027 120.219 -3.192 RESID 47 (M): HA 4.479 4.479 4.009 0.470 RESID 47 (M): C 179.307 179.307 178.621 0.686 RESID 47 (M): CA 56.809 56.809 60.130 -3.321 RESID 47 (M): CB 30.371 30.371 32.141 -1.770 RESID 47 (M): H 8.542 8.542 8.260 0.282 RESID 48 (D): N 119.811 119.811 119.643 0.168 RESID 48 (D): HA 4.492 4.492 4.401 0.091 RESID 48 (D): C 179.136 179.136 179.067 0.069 RESID 48 (D): CA 57.571 57.571 58.216 -0.645 RESID 48 (D): CB 40.453 40.453 40.690 -0.237 RESID 48 (D): H 8.580 8.580 8.302 0.278 RESID 49 (V): N 118.816 118.816 120.050 -1.234 RESID 49 (V): HA 3.638 3.638 3.764 -0.126 RESID 49 (V): C 177.777 177.777 177.484 0.293 RESID 49 (V): CA 66.457 66.457 66.228 0.230 RESID 49 (V): CB 31.066 31.066 31.826 -0.760 RESID 49 (V): H 7.319 7.319 7.608 -0.289 RESID 50 (F): N 120.305 120.305 119.225 1.080 RESID 50 (F): HA 4.136 4.136 4.164 -0.028 RESID 50 (F): C 178.505 178.505 178.070 0.435 RESID 50 (F): CA 61.540 61.540 62.471 -0.931 RESID 50 (F): CB 38.309 38.309 38.737 -0.428 RESID 50 (F): H 8.529 8.529 9.140 -0.611 RESID 51 (N): N 117.888 117.888 117.430 0.458 RESID 51 (N): HA 4.415 4.415 4.517 -0.102 RESID 51 (N): C 177.863 177.863 177.135 0.728 RESID 51 (N): CA 56.168 56.168 55.929 0.239 RESID 51 (N): CB 38.309 38.309 38.622 -0.313 RESID 51 (N): H 8.886 8.886 8.609 0.277 RESID 52 (K): N 120.120 120.120 121.153 -1.033 RESID 52 (K): HA 4.110 4.110 4.049 0.061 RESID 52 (K): C 179.002 179.002 178.403 0.599 RESID 52 (K): CA 58.974 58.974 59.029 -0.055 RESID 52 (K): CB 32.055 32.055 32.408 -0.353 RESID 52 (K): H 7.760 7.760 7.131 0.629 RESID 53 (I): N 117.988 117.988 119.489 -1.501 RESID 53 (I): HA 3.757 3.757 2.766 0.991 RESID 53 (I): C 177.686 177.686 177.476 0.210 RESID 53 (I): CA 65.041 65.041 63.662 1.379 RESID 53 (I): CB 37.667 37.667 37.284 0.383 RESID 53 (I): H 8.400 8.400 8.392 0.008 RESID 54 (S): N 114.267 114.267 112.652 1.615 RESID 54 (S): HA 4.050 4.050 4.226 -0.176 RESID 54 (S): C 175.690 175.690 175.930 -0.240 RESID 54 (S): CA 61.417 61.417 60.116 1.301 RESID 54 (S): CB 62.922 62.922 63.085 -0.163 RESID 54 (S): H 8.042 8.042 7.435 0.607 RESID 55 (Q): N 118.045 118.045 119.358 -1.313 RESID 55 (Q): HA 4.140 4.140 4.154 -0.014 RESID 55 (Q): C 177.193 177.193 177.491 -0.298 RESID 55 (Q): CA 57.082 57.082 57.835 -0.753 RESID 55 (Q): CB 28.720 28.720 29.229 -0.509 RESID 55 (Q): H 7.415 7.415 7.470 -0.055 RESID 56 (L): N 118.492 118.492 117.698 0.794 RESID 56 (L): HA 4.033 4.033 4.325 -0.292 RESID 56 (L): C 176.578 176.578 176.886 -0.308 RESID 56 (L): CA 55.905 55.905 56.303 -0.398 RESID 56 (L): CB 42.549 42.549 43.273 -0.724 RESID 56 (L): H 7.732 7.732 8.037 -0.305 RESID 57 (F): N 116.774 116.774 113.737 3.037 RESID 57 (F): HA 4.892 4.892 4.867 0.025 RESID 57 (F): C 173.125 173.125 172.551 0.574 RESID 57 (F): CA 55.211 55.211 54.816 0.394 RESID 57 (F): CB 39.023 39.023 38.468 0.555 RESID 57 (F): H 7.629 7.629 7.284 0.345 RESID 58 (P): HA 4.480 4.480 4.255 0.225 RESID 58 (P): C 178.090 178.090 178.124 -0.034 RESID 58 (P): CA 63.972 63.972 63.514 0.458 RESID 58 (P): CB 30.927 30.927 30.637 0.290 RESID 59 (G): N 108.335 108.335 112.968 -4.633 RESID 59 (G): C 174.930 174.930 173.592 1.338 RESID 59 (G): CA 45.384 45.384 45.721 -0.337 RESID 59 (G): H 8.411 8.411 8.447 -0.036 RESID 60 (M): N 119.206 119.206 119.158 0.048 RESID 60 (M): HA 4.467 4.467 4.771 -0.304 RESID 60 (M): C 176.320 176.320 175.534 0.786 RESID 60 (M): CA 56.395 56.395 55.477 0.917 RESID 60 (M): CB 32.964 32.964 34.391 -1.427 RESID 60 (M): H 8.053 8.053 8.009 0.044 RESID 61 (T): N 111.041 111.041 117.378 -6.337 RESID 61 (T): HA 4.402 4.402 4.235 0.167 RESID 61 (T): C 173.976 173.976 175.737 -1.761 RESID 61 (T): CA 61.233 61.233 63.307 -2.074 RESID 61 (T): CB 70.120 70.120 68.524 1.596 RESID 61 (T): H 7.880 7.880 8.231 -0.351 N HA C CA CB H RESID 3 (E): 0.872 -0.051 0.193 -0.386 1.052 -0.726 RESID 4 (V): 1.411 -0.218 -0.632 0.899 -0.292 0.421 RESID 5 (I): -1.396 -0.002 0.204 -0.423 0.033 0.036 RESID 6 (S): -1.702 -0.169 0.296 0.800 -0.325 -0.002 RESID 7 (K): -2.388 0.078 1.150 -0.235 -0.140 -0.377 RESID 8 (I): -0.882 -0.132 0.427 1.415 -0.414 0.741 RESID 9 (M): -2.312 -0.017 0.572 -0.787 -0.366 0.572 RESID 10 (E): -1.389 0.107 -0.769 -0.259 0.614 -0.232 RESID 11 (N): 1.755 0.080 -0.230 0.341 0.089 0.110 RESID 12 (P): ----- 0.161 0.261 0.098 0.262 ----- RESID 13 (D): 0.030 -0.024 0.188 -0.366 -0.636 -0.095 RESID 14 (V): -0.582 -0.009 -0.593 -1.747 0.286 -0.525 RESID 15 (A): -0.479 0.131 1.160 0.533 0.009 0.703 RESID 16 (M): -2.725 -0.073 0.331 -0.129 -0.961 0.111 RESID 17 (A): -0.255 -0.010 -0.533 -0.363 0.316 -0.513 RESID 18 (F): -1.259 -0.123 -1.276 -1.239 0.321 -0.589 RESID 19 (Q): -3.081 -0.258 0.274 0.364 -0.185 -0.191 RESID 20 (N): 0.638 -0.301 0.696 0.213 -1.216 -0.408 RESID 21 (P): ----- -0.240 0.403 -0.644 0.039 ----- RESID 22 (R): -0.838 0.035 0.435 0.488 1.532 -0.666 RESID 23 (V): -0.338 -0.346 -0.530 -0.455 0.700 -0.352 RESID 24 (Q): -2.045 -0.155 -0.293 0.395 -0.551 -0.502 RESID 25 (A): -1.426 -0.109 0.662 0.597 -0.175 -0.581 RESID 26 (A): -1.574 0.229 0.267 0.663 0.210 0.079 RESID 27 (L): -0.796 -0.235 1.061 0.106 -1.084 0.010 RESID 28 (M): 0.667 0.084 1.220 -0.152 -0.631 0.004 RESID 29 (E): 0.910 0.053 1.606 0.862 -0.314 0.043 RESID 30 (C): -1.495 0.183 -0.559 0.502 0.242 0.404 RESID 31 (S): 0.552 -0.078 -0.822 -0.369 -0.480 0.143 RESID 32 (E): 0.305 -0.058 0.578 0.116 -0.394 -0.691 RESID 33 (N): 0.952 0.016 0.590 -0.965 1.669 -0.228 RESID 34 (P): ----- 0.262 0.565 -0.236 -0.059 ----- RESID 35 (M): -0.831 0.145 1.950 -0.237 -0.982 0.030 RESID 36 (N): -1.798 0.018 -0.937 -0.415 1.532 0.223 RESID 37 (I): -0.264 0.315 0.098 -0.708 0.154 0.420 RESID 38 (M): 1.986 0.030 1.110 0.478 0.074 -0.093 RESID 39 (K): -0.973 -0.182 -1.118 0.156 -1.675 -0.112 RESID 40 (Y): -3.077 0.238 -2.326 -0.475 2.763 -0.093 RESID 41 (Q): -3.371 0.383 -0.482 -0.071 1.461 -0.810 RESID 42 (N): -1.632 0.195 -1.027 -1.243 -1.438 0.760 RESID 43 (D): 0.922 -0.038 -1.621 -0.322 0.676 -0.172 RESID 44 (K): -0.425 -0.064 -0.776 -0.082 0.116 0.362 RESID 45 (E): -2.628 -0.035 -0.204 -0.037 0.590 0.136 RESID 46 (V): -2.281 -0.306 -0.153 0.257 0.583 -0.341 RESID 47 (M): -3.192 0.470 0.686 -3.321 -1.770 0.282 RESID 48 (D): 0.168 0.091 0.069 -0.645 -0.237 0.278 RESID 49 (V): -1.234 -0.126 0.293 0.230 -0.760 -0.289 RESID 50 (F): 1.080 -0.028 0.435 -0.931 -0.428 -0.611 RESID 51 (N): 0.458 -0.102 0.728 0.239 -0.313 0.277 RESID 52 (K): -1.033 0.061 0.599 -0.055 -0.353 0.629 RESID 53 (I): -1.501 0.991 0.210 1.379 0.383 0.008 RESID 54 (S): 1.615 -0.176 -0.240 1.301 -0.163 0.607 RESID 55 (Q): -1.313 -0.014 -0.298 -0.753 -0.509 -0.055 RESID 56 (L): 0.794 -0.292 -0.308 -0.398 -0.724 -0.305 RESID 57 (F): 3.037 0.025 0.574 0.394 0.555 0.345 RESID 58 (P): ----- 0.225 -0.034 0.458 0.290 ----- RESID 59 (G): -4.633 ----- 1.338 -0.337 ----- -0.036 RESID 60 (M): 0.048 -0.304 0.786 0.917 -1.427 0.044 RESID 61 (T): -6.337 0.167 -1.761 -2.074 1.596 -0.351 DATA CS_STAT_INFO N RMS: 2.045 ppm Count: 56 Average Difference: 0.918 +/- 1.844 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 59 Average Difference: -0.006 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 60 Average Difference: -0.091 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.823 ppm Count: 60 Average Difference: 0.092 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 59 Average Difference: 0.024 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 56 Average Difference: 0.042 +/- 0.400 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 120.861 -5.780 RESID 2 (E): HA 3.860 3.860 4.070 -0.210 RESID 2 (E): C 179.259 179.259 178.196 1.063 RESID 2 (E): CA 60.360 60.360 59.176 1.184 RESID 2 (E): CB 28.726 28.726 29.003 -0.277 RESID 2 (E): H 8.756 8.756 9.147 -0.391 RESID 3 (E): N 120.051 120.051 118.853 1.198 RESID 3 (E): HA 4.016 4.016 4.043 -0.027 RESID 3 (E): C 178.863 178.863 178.827 0.036 RESID 3 (E): CA 59.006 59.006 59.032 -0.026 RESID 3 (E): CB 30.365 30.365 28.944 1.421 RESID 3 (E): H 7.722 7.722 8.520 -0.798 RESID 4 (V): N 120.223 120.223 121.209 -0.986 RESID 4 (V): HA 3.509 3.509 3.852 -0.343 RESID 4 (V): C 177.687 177.687 177.547 0.140 RESID 4 (V): CA 66.667 66.667 64.557 2.110 RESID 4 (V): CB 31.541 31.541 31.469 0.072 RESID 4 (V): H 7.815 7.815 7.449 0.366 RESID 5 (I): N 118.475 118.475 119.773 -1.298 RESID 5 (I): HA 3.500 3.500 3.583 -0.083 RESID 5 (I): C 177.638 177.638 178.067 -0.429 RESID 5 (I): CA 64.361 64.361 65.169 -0.809 RESID 5 (I): CB 37.136 37.136 37.331 -0.195 RESID 5 (I): H 8.293 8.293 8.064 0.229 RESID 6 (S): N 113.327 113.327 114.662 -1.335 RESID 6 (S): HA 4.034 4.034 4.230 -0.196 RESID 6 (S): C 176.398 176.398 176.357 0.041 RESID 6 (S): CA 61.781 61.781 61.258 0.523 RESID 6 (S): CB 62.770 62.770 62.691 0.079 RESID 6 (S): H 7.740 7.740 7.883 -0.143 RESID 7 (K): N 119.755 119.755 122.541 -2.786 RESID 7 (K): HA 4.143 4.143 4.200 -0.057 RESID 7 (K): C 179.622 179.622 178.755 0.867 RESID 7 (K): CA 58.006 58.006 58.532 -0.526 RESID 7 (K): CB 31.742 31.742 31.898 -0.156 RESID 7 (K): H 7.523 7.523 7.824 -0.301 RESID 8 (I): N 119.544 119.544 120.479 -0.935 RESID 8 (I): HA 3.643 3.643 3.877 -0.234 RESID 8 (I): C 177.510 177.510 177.176 0.334 RESID 8 (I): CA 65.180 65.180 63.050 2.130 RESID 8 (I): CB 37.461 37.461 36.297 1.164 RESID 8 (I): H 8.132 8.132 7.749 0.383 RESID 9 (M): N 114.616 114.616 118.059 -3.443 RESID 9 (M): HA 4.104 4.104 4.165 -0.061 RESID 9 (M): C 177.018 177.018 177.551 -0.533 RESID 9 (M): CA 56.601 56.601 56.753 -0.152 RESID 9 (M): CB 31.479 31.479 30.838 0.641 RESID 9 (M): H 7.835 7.835 7.540 0.295 RESID 10 (E): N 116.206 116.206 118.843 -2.637 RESID 10 (E): HA 4.152 4.152 4.084 0.068 RESID 10 (E): C 176.263 176.263 176.754 -0.491 RESID 10 (E): CA 57.083 57.083 57.338 -0.255 RESID 10 (E): CB 30.010 30.010 29.810 0.200 RESID 10 (E): H 7.318 7.318 7.941 -0.623 RESID 11 (N): N 119.007 119.007 118.024 0.983 RESID 11 (N): HA 5.141 5.141 5.070 0.071 RESID 11 (N): C 173.093 173.093 173.139 -0.046 RESID 11 (N): CA 50.709 50.709 50.731 -0.022 RESID 11 (N): CB 40.100 40.100 39.247 0.853 RESID 11 (N): H 7.707 7.707 7.854 -0.147 RESID 12 (P): HA 4.283 4.283 4.061 0.222 RESID 12 (P): C 177.932 177.932 177.329 0.603 RESID 12 (P): CA 65.228 65.228 65.269 -0.041 RESID 12 (P): CB 32.008 32.008 31.950 0.058 RESID 13 (D): N 116.410 116.410 116.701 -0.291 RESID 13 (D): HA 4.425 4.425 4.430 -0.005 RESID 13 (D): C 178.456 178.456 178.280 0.176 RESID 13 (D): CA 56.809 56.809 57.255 -0.447 RESID 13 (D): CB 39.939 39.939 40.916 -0.977 RESID 13 (D): H 8.218 8.218 8.407 -0.189 RESID 14 (V): N 120.053 120.053 120.562 -0.509 RESID 14 (V): HA 3.782 3.782 3.744 0.038 RESID 14 (V): C 177.045 177.045 177.488 -0.443 RESID 14 (V): CA 64.350 64.350 65.451 -1.101 RESID 14 (V): CB 31.761 31.761 31.747 0.014 RESID 14 (V): H 7.722 7.722 8.080 -0.358 RESID 15 (A): N 121.814 121.814 122.104 -0.290 RESID 15 (A): HA 3.922 3.922 3.727 0.195 RESID 15 (A): C 180.315 180.315 179.185 1.130 RESID 15 (A): CA 55.654 55.654 55.130 0.524 RESID 15 (A): CB 18.177 18.177 18.146 0.031 RESID 15 (A): H 8.245 8.245 7.574 0.671 RESID 16 (M): N 114.438 114.438 117.097 -2.659 RESID 16 (M): HA 4.234 4.234 4.278 -0.044 RESID 16 (M): C 178.930 178.930 178.521 0.409 RESID 16 (M): CA 58.011 58.011 58.144 -0.133 RESID 16 (M): CB 32.027 32.027 32.842 -0.815 RESID 16 (M): H 7.878 7.878 7.782 0.096 RESID 17 (A): N 123.280 123.280 123.479 -0.199 RESID 17 (A): HA 4.178 4.178 4.147 0.031 RESID 17 (A): C 179.091 179.091 179.477 -0.386 RESID 17 (A): CA 54.563 54.563 54.854 -0.291 RESID 17 (A): CB 18.391 18.391 18.108 0.283 RESID 17 (A): H 7.647 7.647 7.935 -0.288 RESID 18 (F): N 114.808 114.808 116.431 -1.623 RESID 18 (F): HA 4.118 4.118 4.222 -0.104 RESID 18 (F): C 175.169 175.169 176.653 -1.484 RESID 18 (F): CA 59.434 59.434 60.116 -0.682 RESID 18 (F): CB 39.043 39.043 38.616 0.427 RESID 18 (F): H 8.032 8.032 8.718 -0.686 RESID 19 (Q): N 114.221 114.221 116.872 -2.651 RESID 19 (Q): HA 4.067 4.067 4.254 -0.187 RESID 19 (Q): C 175.843 175.843 175.817 0.026 RESID 19 (Q): CA 56.147 56.147 55.976 0.171 RESID 19 (Q): CB 28.620 28.620 28.640 -0.020 RESID 19 (Q): H 7.414 7.414 7.537 -0.123 RESID 20 (N): N 119.994 119.994 119.216 0.778 RESID 20 (N): HA 4.883 4.883 5.130 -0.247 RESID 20 (N): C 174.726 174.726 174.012 0.714 RESID 20 (N): CA 50.601 50.601 50.548 0.053 RESID 20 (N): CB 39.257 39.257 40.425 -1.168 RESID 20 (N): H 7.497 7.497 7.732 -0.235 RESID 21 (P): HA 4.189 4.189 4.343 -0.154 RESID 21 (P): C 178.747 178.747 178.410 0.337 RESID 21 (P): CA 65.046 65.046 65.668 -0.622 RESID 21 (P): CB 32.121 32.121 32.141 -0.020 RESID 22 (R): N 117.899 117.899 118.262 -0.363 RESID 22 (R): HA 4.093 4.093 3.963 0.130 RESID 22 (R): C 178.827 178.827 178.249 0.578 RESID 22 (R): CA 58.986 58.986 59.326 -0.340 RESID 22 (R): CB 30.431 30.431 29.507 0.924 RESID 22 (R): H 8.066 8.066 8.319 -0.253 RESID 23 (V): N 119.694 119.694 119.720 -0.026 RESID 23 (V): HA 3.384 3.384 3.574 -0.190 RESID 23 (V): C 177.319 177.319 177.586 -0.267 RESID 23 (V): CA 65.748 65.748 65.971 -0.223 RESID 23 (V): CB 31.521 31.521 31.213 0.308 RESID 23 (V): H 7.199 7.199 7.502 -0.303 RESID 24 (Q): N 117.842 117.842 119.049 -1.207 RESID 24 (Q): HA 3.633 3.633 3.617 0.016 RESID 24 (Q): C 177.902 177.902 178.398 -0.496 RESID 24 (Q): CA 59.669 59.669 59.145 0.524 RESID 24 (Q): CB 28.020 28.020 28.310 -0.290 RESID 24 (Q): H 7.790 7.790 7.882 -0.092 RESID 25 (A): N 119.267 119.267 121.013 -1.746 RESID 25 (A): HA 4.046 4.046 4.139 -0.093 RESID 25 (A): C 179.854 179.854 179.206 0.648 RESID 25 (A): CA 55.046 55.046 54.443 0.603 RESID 25 (A): CB 17.824 17.824 18.010 -0.186 RESID 25 (A): H 7.808 7.808 8.177 -0.369 RESID 26 (A): N 120.738 120.738 122.740 -2.002 RESID 26 (A): HA 3.921 3.921 3.879 0.042 RESID 26 (A): C 179.988 179.988 179.572 0.416 RESID 26 (A): CA 55.199 55.199 54.589 0.610 RESID 26 (A): CB 18.171 18.171 18.373 -0.202 RESID 26 (A): H 7.500 7.500 7.427 0.073 RESID 27 (L): N 118.511 118.511 119.247 -0.736 RESID 27 (L): HA 3.913 3.913 4.106 -0.193 RESID 27 (L): C 179.923 179.923 178.826 1.097 RESID 27 (L): CA 58.059 58.059 58.033 0.026 RESID 27 (L): CB 40.928 40.928 41.594 -0.666 RESID 27 (L): H 8.324 8.324 8.232 0.092 RESID 28 (M): N 118.681 118.681 118.742 -0.061 RESID 28 (M): HA 4.144 4.144 4.026 0.118 RESID 28 (M): C 179.635 179.635 178.702 0.933 RESID 28 (M): CA 58.734 58.734 58.811 -0.077 RESID 28 (M): CB 31.901 31.901 32.635 -0.734 RESID 28 (M): H 8.127 8.127 8.073 0.054 RESID 29 (E): N 119.813 119.813 119.498 0.315 RESID 29 (E): HA 4.226 4.226 4.149 0.077 RESID 29 (E): C 180.544 180.544 178.852 1.692 RESID 29 (E): CA 59.696 59.696 58.930 0.766 RESID 29 (E): CB 29.677 29.677 29.736 -0.059 RESID 29 (E): H 8.302 8.302 8.355 -0.053 RESID 30 (C): N 118.465 118.465 118.632 -0.167 RESID 30 (C): HA 4.453 4.453 4.289 0.164 RESID 30 (C): C 175.357 175.357 175.531 -0.174 RESID 30 (C): CA 62.482 62.482 61.788 0.694 RESID 30 (C): CB 26.790 26.790 27.032 -0.242 RESID 30 (C): H 8.465 8.465 7.961 0.504 RESID 31 (S): N 114.366 114.366 113.779 0.587 RESID 31 (S): HA 4.174 4.174 4.236 -0.062 RESID 31 (S): C 175.371 175.371 175.819 -0.448 RESID 31 (S): CA 60.932 60.932 60.894 0.038 RESID 31 (S): CB 62.749 62.749 63.087 -0.337 RESID 31 (S): H 7.859 7.859 7.805 0.054 RESID 32 (E): N 119.996 119.996 119.845 0.151 RESID 32 (E): HA 4.204 4.204 4.250 -0.046 RESID 32 (E): C 176.983 176.983 176.381 0.602 RESID 32 (E): CA 57.972 57.972 58.048 -0.076 RESID 32 (E): CB 30.077 30.077 30.397 -0.320 RESID 32 (E): H 7.254 7.254 8.102 -0.848 RESID 33 (N): N 113.026 113.026 112.037 0.989 RESID 33 (N): HA 4.973 4.973 4.887 0.086 RESID 33 (N): C 173.504 173.504 173.261 0.243 RESID 33 (N): CA 50.736 50.736 52.459 -1.722 RESID 33 (N): CB 39.485 39.485 39.129 0.356 RESID 33 (N): H 7.370 7.370 7.365 0.005 RESID 34 (P): HA 4.574 4.574 4.327 0.247 RESID 34 (P): C 178.270 178.270 177.820 0.450 RESID 34 (P): CA 64.827 64.827 64.887 -0.060 RESID 34 (P): CB 31.754 31.754 32.029 -0.275 RESID 35 (M): N 115.258 115.258 113.426 1.832 RESID 35 (M): HA 4.330 4.330 4.296 0.034 RESID 35 (M): C 178.569 178.569 176.580 1.989 RESID 35 (M): CA 57.050 57.050 57.402 -0.352 RESID 35 (M): CB 31.300 31.300 31.464 -0.164 RESID 35 (M): H 7.962 7.962 7.690 0.272 RESID 36 (N): N 117.357 117.357 119.570 -2.213 RESID 36 (N): HA 4.573 4.573 4.596 -0.023 RESID 36 (N): C 176.470 176.470 177.355 -0.885 RESID 36 (N): CA 55.126 55.126 55.616 -0.490 RESID 36 (N): CB 38.442 38.442 37.349 1.093 RESID 36 (N): H 8.462 8.462 8.314 0.148 RESID 37 (I): N 121.622 121.622 121.863 -0.241 RESID 37 (I): HA 4.110 4.110 3.931 0.179 RESID 37 (I): C 177.331 177.331 177.115 0.216 RESID 37 (I): CA 62.588 62.588 62.524 0.064 RESID 37 (I): CB 38.015 38.015 37.675 0.340 RESID 37 (I): H 7.820 7.820 7.398 0.422 RESID 38 (M): N 118.071 118.071 117.114 0.957 RESID 38 (M): HA 4.174 4.174 4.057 0.117 RESID 38 (M): C 178.456 178.456 177.241 1.215 RESID 38 (M): CA 57.563 57.563 58.309 -0.746 RESID 38 (M): CB 31.533 31.533 32.262 -0.729 RESID 38 (M): H 7.479 7.479 7.538 -0.059 RESID 39 (K): N 117.427 117.427 118.317 -0.890 RESID 39 (K): HA 3.947 3.947 4.143 -0.196 RESID 39 (K): C 177.456 177.456 178.600 -1.144 RESID 39 (K): CA 58.012 58.012 58.124 -0.112 RESID 39 (K): CB 31.773 31.773 33.364 -1.591 RESID 39 (K): H 7.580 7.580 7.501 0.079 RESID 40 (Y): N 116.049 116.049 119.021 -2.972 RESID 40 (Y): HA 4.530 4.530 4.330 0.200 RESID 40 (Y): C 175.635 175.635 178.023 -2.388 RESID 40 (Y): CA 58.398 58.398 58.993 -0.595 RESID 40 (Y): CB 39.490 39.490 36.830 2.660 RESID 40 (Y): H 7.651 7.651 7.546 0.105 RESID 41 (Q): N 116.626 116.626 119.844 -3.218 RESID 41 (Q): HA 4.333 4.333 3.944 0.389 RESID 41 (Q): C 175.887 175.887 176.932 -1.045 RESID 41 (Q): CA 58.586 58.586 58.330 0.256 RESID 41 (Q): CB 29.047 29.047 27.320 1.726 RESID 41 (Q): H 7.001 7.001 7.918 -0.917 RESID 42 (N): N 114.491 114.491 116.593 -2.102 RESID 42 (N): HA 4.862 4.862 4.682 0.180 RESID 42 (N): C 173.784 173.784 175.148 -1.364 RESID 42 (N): CA 52.532 52.532 53.745 -1.213 RESID 42 (N): CB 38.588 38.588 39.674 -1.086 RESID 42 (N): H 8.281 8.281 7.593 0.688 RESID 43 (D): N 122.981 122.981 121.844 1.137 RESID 43 (D): HA 4.755 4.755 4.781 -0.026 RESID 43 (D): C 174.773 174.773 176.417 -1.644 RESID 43 (D): CA 52.607 52.607 53.001 -0.394 RESID 43 (D): CB 41.369 41.369 40.439 0.930 RESID 43 (D): H 7.960 7.960 8.186 -0.226 RESID 44 (K): N 125.893 125.893 125.460 0.433 RESID 44 (K): HA 3.860 3.860 3.895 -0.035 RESID 44 (K): C 177.796 177.796 178.588 -0.792 RESID 44 (K): CA 59.796 59.796 59.903 -0.107 RESID 44 (K): CB 32.536 32.536 32.451 0.085 RESID 44 (K): H 8.361 8.361 7.924 0.437 RESID 45 (E): N 116.698 116.698 119.323 -2.625 RESID 45 (E): HA 4.067 4.067 4.105 -0.038 RESID 45 (E): C 178.724 178.724 178.661 0.063 RESID 45 (E): CA 59.455 59.455 59.447 0.008 RESID 45 (E): CB 29.757 29.757 29.179 0.578 RESID 45 (E): H 8.127 8.127 7.960 0.167 RESID 46 (V): N 117.476 117.476 119.854 -2.378 RESID 46 (V): HA 3.414 3.414 3.720 -0.306 RESID 46 (V): C 177.879 177.879 178.356 -0.477 RESID 46 (V): CA 66.430 66.430 66.236 0.194 RESID 46 (V): CB 32.028 32.028 31.250 0.778 RESID 46 (V): H 7.452 7.452 7.833 -0.381 RESID 47 (M): N 117.027 117.027 119.599 -2.572 RESID 47 (M): HA 4.479 4.479 4.158 0.321 RESID 47 (M): C 179.307 179.307 178.782 0.525 RESID 47 (M): CA 56.809 56.809 58.355 -1.546 RESID 47 (M): CB 30.371 30.371 31.038 -0.667 RESID 47 (M): H 8.542 8.542 8.378 0.164 RESID 48 (D): N 119.811 119.811 120.604 -0.793 RESID 48 (D): HA 4.492 4.492 4.405 0.087 RESID 48 (D): C 179.136 179.136 179.206 -0.070 RESID 48 (D): CA 57.571 57.571 57.769 -0.198 RESID 48 (D): CB 40.453 40.453 40.338 0.115 RESID 48 (D): H 8.580 8.580 8.315 0.265 RESID 49 (V): N 118.816 118.816 119.687 -0.871 RESID 49 (V): HA 3.638 3.638 3.722 -0.084 RESID 49 (V): C 177.777 177.777 177.264 0.513 RESID 49 (V): CA 66.457 66.457 65.792 0.665 RESID 49 (V): CB 31.066 31.066 31.922 -0.856 RESID 49 (V): H 7.319 7.319 7.493 -0.174 RESID 50 (F): N 120.305 120.305 120.208 0.097 RESID 50 (F): HA 4.136 4.136 4.191 -0.055 RESID 50 (F): C 178.505 178.505 177.469 1.036 RESID 50 (F): CA 61.540 61.540 61.504 0.036 RESID 50 (F): CB 38.309 38.309 38.985 -0.676 RESID 50 (F): H 8.529 8.529 8.921 -0.392 RESID 51 (N): N 117.888 117.888 117.385 0.503 RESID 51 (N): HA 4.415 4.415 4.458 -0.043 RESID 51 (N): C 177.863 177.863 177.070 0.793 RESID 51 (N): CA 56.168 56.168 56.037 0.131 RESID 51 (N): CB 38.309 38.309 38.511 -0.202 RESID 51 (N): H 8.886 8.886 8.794 0.092 RESID 52 (K): N 120.120 120.120 121.726 -1.606 RESID 52 (K): HA 4.110 4.110 4.207 -0.097 RESID 52 (K): C 179.002 179.002 178.716 0.286 RESID 52 (K): CA 58.974 58.974 59.294 -0.320 RESID 52 (K): CB 32.055 32.055 32.516 -0.461 RESID 52 (K): H 7.760 7.760 7.524 0.236 RESID 53 (I): N 117.988 117.988 119.103 -1.115 RESID 53 (I): HA 3.757 3.757 3.533 0.224 RESID 53 (I): C 177.686 177.686 177.253 0.433 RESID 53 (I): CA 65.041 65.041 64.042 0.999 RESID 53 (I): CB 37.667 37.667 37.510 0.157 RESID 53 (I): H 8.400 8.400 8.077 0.323 RESID 54 (S): N 114.267 114.267 112.041 2.226 RESID 54 (S): HA 4.050 4.050 4.353 -0.303 RESID 54 (S): C 175.690 175.690 176.253 -0.563 RESID 54 (S): CA 61.417 61.417 60.698 0.719 RESID 54 (S): CB 62.922 62.922 63.723 -0.801 RESID 54 (S): H 8.042 8.042 7.601 0.441 RESID 55 (Q): N 118.045 118.045 119.819 -1.774 RESID 55 (Q): HA 4.140 4.140 4.350 -0.210 RESID 55 (Q): C 177.193 177.193 177.919 -0.726 RESID 55 (Q): CA 57.082 57.082 57.655 -0.573 RESID 55 (Q): CB 28.720 28.720 29.435 -0.715 RESID 55 (Q): H 7.415 7.415 7.702 -0.287 RESID 56 (L): N 118.492 118.492 118.375 0.117 RESID 56 (L): HA 4.033 4.033 4.198 -0.165 RESID 56 (L): C 176.578 176.578 176.959 -0.381 RESID 56 (L): CA 55.905 55.905 56.312 -0.407 RESID 56 (L): CB 42.549 42.549 41.960 0.589 RESID 56 (L): H 7.732 7.732 8.265 -0.533 RESID 57 (F): N 116.774 116.774 116.936 -0.162 RESID 57 (F): HA 4.892 4.892 4.970 -0.078 RESID 57 (F): C 173.125 173.125 173.420 -0.295 RESID 57 (F): CA 55.211 55.211 54.349 0.862 RESID 57 (F): CB 39.023 39.023 39.082 -0.059 RESID 57 (F): H 7.629 7.629 7.835 -0.206 RESID 58 (P): HA 4.480 4.480 4.377 0.103 RESID 58 (P): C 178.090 178.090 177.616 0.474 RESID 58 (P): CA 63.972 63.972 63.941 0.031 RESID 58 (P): CB 30.927 30.927 31.804 -0.877 RESID 59 (G): N 108.335 108.335 111.599 -3.264 RESID 59 (G): C 174.930 174.930 174.552 0.378 RESID 59 (G): CA 45.384 45.384 45.219 0.165 RESID 59 (G): H 8.411 8.411 8.676 -0.265 RESID 60 (M): N 119.206 119.206 116.429 2.777 RESID 60 (M): HA 4.467 4.467 4.111 0.356 RESID 60 (M): C 176.320 176.320 174.217 2.103 RESID 60 (M): CA 56.395 56.395 57.194 -0.799 RESID 60 (M): CB 32.964 32.964 32.174 0.790 RESID 60 (M): H 8.053 8.053 8.090 -0.037 RESID 61 (T): N 111.041 111.041 115.711 -4.670 RESID 61 (T): HA 4.402 4.402 4.547 -0.145 RESID 61 (T): C 173.976 173.976 173.979 -0.003 RESID 61 (T): CA 61.233 61.233 61.736 -0.503 RESID 61 (T): CB 70.120 70.120 70.099 0.021 RESID 61 (T): H 7.880 7.880 8.164 -0.284 N HA C CA CB H RESID 3 (E): 1.198 -0.027 0.036 -0.026 1.421 -0.798 RESID 4 (V): -0.986 -0.343 0.140 2.110 0.072 0.366 RESID 5 (I): -1.298 -0.083 -0.429 -0.809 -0.195 0.229 RESID 6 (S): -1.335 -0.196 0.041 0.523 0.079 -0.143 RESID 7 (K): -2.786 -0.057 0.867 -0.526 -0.156 -0.301 RESID 8 (I): -0.935 -0.234 0.334 2.130 1.164 0.383 RESID 9 (M): -3.443 -0.061 -0.533 -0.152 0.641 0.295 RESID 10 (E): -2.637 0.068 -0.491 -0.255 0.200 -0.623 RESID 11 (N): 0.983 0.071 -0.046 -0.022 0.853 -0.147 RESID 12 (P): ----- 0.222 0.603 -0.041 0.058 ----- RESID 13 (D): -0.291 -0.005 0.176 -0.447 -0.977 -0.189 RESID 14 (V): -0.509 0.038 -0.443 -1.101 0.014 -0.358 RESID 15 (A): -0.290 0.195 1.130 0.524 0.031 0.671 RESID 16 (M): -2.659 -0.044 0.409 -0.133 -0.815 0.096 RESID 17 (A): -0.199 0.031 -0.386 -0.291 0.283 -0.288 RESID 18 (F): -1.623 -0.104 -1.484 -0.682 0.427 -0.686 RESID 19 (Q): -2.651 -0.187 0.026 0.171 -0.020 -0.123 RESID 20 (N): 0.778 -0.247 0.714 0.053 -1.168 -0.235 RESID 21 (P): ----- -0.154 0.337 -0.622 -0.020 ----- RESID 22 (R): -0.363 0.130 0.578 -0.340 0.924 -0.253 RESID 23 (V): -0.026 -0.190 -0.267 -0.223 0.308 -0.303 RESID 24 (Q): -1.207 0.016 -0.496 0.524 -0.290 -0.092 RESID 25 (A): -1.746 -0.093 0.648 0.603 -0.186 -0.369 RESID 26 (A): -2.002 0.042 0.416 0.610 -0.202 0.073 RESID 27 (L): -0.736 -0.193 1.097 0.026 -0.666 0.092 RESID 28 (M): -0.061 0.118 0.933 -0.077 -0.734 0.054 RESID 29 (E): 0.315 0.077 1.692 0.766 -0.059 -0.053 RESID 30 (C): -0.167 0.164 -0.174 0.694 -0.242 0.504 RESID 31 (S): 0.587 -0.062 -0.448 0.038 -0.337 0.054 RESID 32 (E): 0.151 -0.046 0.602 -0.076 -0.320 -0.848 RESID 33 (N): 0.989 0.086 0.243 -1.722 0.356 0.005 RESID 34 (P): ----- 0.247 0.450 -0.060 -0.275 ----- RESID 35 (M): 1.832 0.034 1.989 -0.352 -0.164 0.272 RESID 36 (N): -2.213 -0.023 -0.885 -0.490 1.093 0.148 RESID 37 (I): -0.241 0.179 0.216 0.064 0.340 0.422 RESID 38 (M): 0.957 0.117 1.215 -0.746 -0.729 -0.059 RESID 39 (K): -0.890 -0.196 -1.144 -0.112 -1.591 0.079 RESID 40 (Y): -2.972 0.200 -2.388 -0.595 2.660 0.105 RESID 41 (Q): -3.218 0.389 -1.045 0.256 1.726 -0.917 RESID 42 (N): -2.102 0.180 -1.364 -1.213 -1.086 0.688 RESID 43 (D): 1.137 -0.026 -1.644 -0.394 0.930 -0.226 RESID 44 (K): 0.433 -0.035 -0.792 -0.107 0.085 0.437 RESID 45 (E): -2.625 -0.038 0.063 0.008 0.578 0.167 RESID 46 (V): -2.378 -0.306 -0.477 0.194 0.778 -0.381 RESID 47 (M): -2.572 0.321 0.525 -1.546 -0.667 0.164 RESID 48 (D): -0.793 0.087 -0.070 -0.198 0.115 0.265 RESID 49 (V): -0.871 -0.084 0.513 0.665 -0.856 -0.174 RESID 50 (F): 0.097 -0.055 1.036 0.036 -0.676 -0.392 RESID 51 (N): 0.503 -0.043 0.793 0.131 -0.202 0.092 RESID 52 (K): -1.606 -0.097 0.286 -0.320 -0.461 0.236 RESID 53 (I): -1.115 0.224 0.433 0.999 0.157 0.323 RESID 54 (S): 2.226 -0.303 -0.563 0.719 -0.801 0.441 RESID 55 (Q): -1.774 -0.210 -0.726 -0.573 -0.715 -0.287 RESID 56 (L): 0.117 -0.165 -0.381 -0.407 0.589 -0.533 RESID 57 (F): -0.162 -0.078 -0.295 0.862 -0.059 -0.206 RESID 58 (P): ----- 0.103 0.474 0.031 -0.877 ----- RESID 59 (G): -3.264 ----- 0.378 0.165 ----- -0.265 RESID 60 (M): 2.777 0.356 2.103 -0.799 0.790 -0.037 RESID 61 (T): -4.670 -0.145 -0.003 -0.503 0.021 -0.284 DATA CS_STAT_INFO N RMS: 1.910 ppm Count: 56 Average Difference: 0.931 +/- 1.683 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 59 Average Difference: 0.011 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 60 Average Difference: -0.093 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.699 ppm Count: 60 Average Difference: 0.031 +/- 0.704 ppm DATA CS_STAT_INFO CB RMS: 0.746 ppm Count: 59 Average Difference: -0.015 +/- 0.752 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 56 Average Difference: 0.059 +/- 0.364 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.480 -6.399 RESID 2 (E): HA 3.860 3.860 4.062 -0.202 RESID 2 (E): C 179.259 179.259 178.568 0.691 RESID 2 (E): CA 60.360 60.360 59.441 0.919 RESID 2 (E): CB 28.726 28.726 28.881 -0.155 RESID 2 (E): H 8.756 8.756 9.061 -0.305 RESID 3 (E): N 120.051 120.051 119.575 0.476 RESID 3 (E): HA 4.016 4.016 4.096 -0.080 RESID 3 (E): C 178.863 178.863 178.679 0.184 RESID 3 (E): CA 59.006 59.006 59.084 -0.078 RESID 3 (E): CB 30.365 30.365 29.108 1.257 RESID 3 (E): H 7.722 7.722 8.469 -0.747 RESID 4 (V): N 120.223 120.223 119.509 0.714 RESID 4 (V): HA 3.509 3.509 3.629 -0.120 RESID 4 (V): C 177.687 177.687 178.031 -0.344 RESID 4 (V): CA 66.667 66.667 66.142 0.525 RESID 4 (V): CB 31.541 31.541 31.252 0.289 RESID 4 (V): H 7.815 7.815 7.868 -0.053 RESID 5 (I): N 118.475 118.475 117.823 0.652 RESID 5 (I): HA 3.500 3.500 3.620 -0.120 RESID 5 (I): C 177.638 177.638 177.859 -0.221 RESID 5 (I): CA 64.361 64.361 65.044 -0.683 RESID 5 (I): CB 37.136 37.136 37.209 -0.073 RESID 5 (I): H 8.293 8.293 8.112 0.181 RESID 6 (S): N 113.327 113.327 114.342 -1.015 RESID 6 (S): HA 4.034 4.034 4.203 -0.169 RESID 6 (S): C 176.398 176.398 176.257 0.141 RESID 6 (S): CA 61.781 61.781 60.747 1.034 RESID 6 (S): CB 62.770 62.770 62.858 -0.088 RESID 6 (S): H 7.740 7.740 7.880 -0.140 RESID 7 (K): N 119.755 119.755 122.038 -2.283 RESID 7 (K): HA 4.143 4.143 4.094 0.049 RESID 7 (K): C 179.622 179.622 178.786 0.836 RESID 7 (K): CA 58.006 58.006 58.606 -0.600 RESID 7 (K): CB 31.742 31.742 31.795 -0.053 RESID 7 (K): H 7.523 7.523 7.864 -0.341 RESID 8 (I): N 119.544 119.544 120.218 -0.674 RESID 8 (I): HA 3.643 3.643 3.676 -0.033 RESID 8 (I): C 177.510 177.510 177.368 0.142 RESID 8 (I): CA 65.180 65.180 62.631 2.549 RESID 8 (I): CB 37.461 37.461 36.337 1.124 RESID 8 (I): H 8.132 8.132 7.607 0.525 RESID 9 (M): N 114.616 114.616 116.656 -2.040 RESID 9 (M): HA 4.104 4.104 4.052 0.052 RESID 9 (M): C 177.018 177.018 176.871 0.147 RESID 9 (M): CA 56.601 56.601 57.585 -0.984 RESID 9 (M): CB 31.479 31.479 31.689 -0.210 RESID 9 (M): H 7.835 7.835 7.413 0.422 RESID 10 (E): N 116.206 116.206 117.860 -1.654 RESID 10 (E): HA 4.152 4.152 4.085 0.067 RESID 10 (E): C 176.263 176.263 177.028 -0.765 RESID 10 (E): CA 57.083 57.083 57.449 -0.366 RESID 10 (E): CB 30.010 30.010 29.746 0.264 RESID 10 (E): H 7.318 7.318 7.820 -0.502 RESID 11 (N): N 119.007 119.007 117.176 1.831 RESID 11 (N): HA 5.141 5.141 5.114 0.027 RESID 11 (N): C 173.093 173.093 173.238 -0.145 RESID 11 (N): CA 50.709 50.709 51.223 -0.514 RESID 11 (N): CB 40.100 40.100 39.855 0.245 RESID 11 (N): H 7.707 7.707 7.876 -0.169 RESID 12 (P): HA 4.283 4.283 4.081 0.202 RESID 12 (P): C 177.932 177.932 177.757 0.175 RESID 12 (P): CA 65.228 65.228 65.258 -0.031 RESID 12 (P): CB 32.008 32.008 31.850 0.158 RESID 13 (D): N 116.410 116.410 116.961 -0.551 RESID 13 (D): HA 4.425 4.425 4.487 -0.062 RESID 13 (D): C 178.456 178.456 178.325 0.131 RESID 13 (D): CA 56.809 56.809 57.164 -0.356 RESID 13 (D): CB 39.939 39.939 40.641 -0.702 RESID 13 (D): H 8.218 8.218 8.370 -0.152 RESID 14 (V): N 120.053 120.053 120.374 -0.321 RESID 14 (V): HA 3.782 3.782 3.811 -0.029 RESID 14 (V): C 177.045 177.045 177.537 -0.492 RESID 14 (V): CA 64.350 64.350 65.757 -1.407 RESID 14 (V): CB 31.761 31.761 31.451 0.310 RESID 14 (V): H 7.722 7.722 8.150 -0.428 RESID 15 (A): N 121.814 121.814 122.917 -1.103 RESID 15 (A): HA 3.922 3.922 3.807 0.115 RESID 15 (A): C 180.315 180.315 179.539 0.776 RESID 15 (A): CA 55.654 55.654 55.249 0.405 RESID 15 (A): CB 18.177 18.177 18.220 -0.042 RESID 15 (A): H 8.245 8.245 7.585 0.660 RESID 16 (M): N 114.438 114.438 116.030 -1.592 RESID 16 (M): HA 4.234 4.234 4.352 -0.118 RESID 16 (M): C 178.930 178.930 178.993 -0.063 RESID 16 (M): CA 58.011 58.011 57.030 0.981 RESID 16 (M): CB 32.027 32.027 32.062 -0.035 RESID 16 (M): H 7.878 7.878 7.837 0.041 RESID 17 (A): N 123.280 123.280 123.604 -0.324 RESID 17 (A): HA 4.178 4.178 4.205 -0.027 RESID 17 (A): C 179.091 179.091 179.750 -0.659 RESID 17 (A): CA 54.563 54.563 54.857 -0.294 RESID 17 (A): CB 18.391 18.391 18.060 0.331 RESID 17 (A): H 7.647 7.647 7.948 -0.301 RESID 18 (F): N 114.808 114.808 116.023 -1.215 RESID 18 (F): HA 4.118 4.118 4.289 -0.171 RESID 18 (F): C 175.169 175.169 176.622 -1.453 RESID 18 (F): CA 59.434 59.434 60.356 -0.922 RESID 18 (F): CB 39.043 39.043 38.660 0.383 RESID 18 (F): H 8.032 8.032 8.718 -0.686 RESID 19 (Q): N 114.221 114.221 116.810 -2.589 RESID 19 (Q): HA 4.067 4.067 4.365 -0.298 RESID 19 (Q): C 175.843 175.843 175.503 0.340 RESID 19 (Q): CA 56.147 56.147 55.247 0.900 RESID 19 (Q): CB 28.620 28.620 28.401 0.219 RESID 19 (Q): H 7.414 7.414 7.620 -0.206 RESID 20 (N): N 119.994 119.994 119.904 0.090 RESID 20 (N): HA 4.883 4.883 5.185 -0.302 RESID 20 (N): C 174.726 174.726 174.112 0.614 RESID 20 (N): CA 50.601 50.601 50.267 0.334 RESID 20 (N): CB 39.257 39.257 40.439 -1.182 RESID 20 (N): H 7.497 7.497 7.882 -0.385 RESID 21 (P): HA 4.189 4.189 4.665 -0.476 RESID 21 (P): C 178.747 178.747 178.588 0.159 RESID 21 (P): CA 65.046 65.046 65.491 -0.445 RESID 21 (P): CB 32.121 32.121 32.211 -0.090 RESID 22 (R): N 117.899 117.899 118.330 -0.431 RESID 22 (R): HA 4.093 4.093 3.967 0.126 RESID 22 (R): C 178.827 178.827 178.243 0.584 RESID 22 (R): CA 58.986 58.986 59.204 -0.218 RESID 22 (R): CB 30.431 30.431 29.014 1.417 RESID 22 (R): H 8.066 8.066 8.405 -0.339 RESID 23 (V): N 119.694 119.694 119.448 0.246 RESID 23 (V): HA 3.384 3.384 3.719 -0.335 RESID 23 (V): C 177.319 177.319 177.915 -0.596 RESID 23 (V): CA 65.748 65.748 66.211 -0.463 RESID 23 (V): CB 31.521 31.521 31.046 0.475 RESID 23 (V): H 7.199 7.199 7.796 -0.597 RESID 24 (Q): N 117.842 117.842 119.222 -1.380 RESID 24 (Q): HA 3.633 3.633 3.770 -0.137 RESID 24 (Q): C 177.902 177.902 178.391 -0.489 RESID 24 (Q): CA 59.669 59.669 59.284 0.385 RESID 24 (Q): CB 28.020 28.020 28.312 -0.292 RESID 24 (Q): H 7.790 7.790 8.261 -0.471 RESID 25 (A): N 119.267 119.267 120.896 -1.629 RESID 25 (A): HA 4.046 4.046 3.991 0.055 RESID 25 (A): C 179.854 179.854 178.770 1.084 RESID 25 (A): CA 55.046 55.046 54.715 0.331 RESID 25 (A): CB 17.824 17.824 18.224 -0.400 RESID 25 (A): H 7.808 7.808 8.393 -0.585 RESID 26 (A): N 120.738 120.738 122.184 -1.446 RESID 26 (A): HA 3.921 3.921 3.751 0.170 RESID 26 (A): C 179.988 179.988 179.766 0.222 RESID 26 (A): CA 55.199 55.199 54.484 0.715 RESID 26 (A): CB 18.171 18.171 18.079 0.092 RESID 26 (A): H 7.500 7.500 7.240 0.260 RESID 27 (L): N 118.511 118.511 119.970 -1.459 RESID 27 (L): HA 3.913 3.913 4.228 -0.315 RESID 27 (L): C 179.923 179.923 178.758 1.165 RESID 27 (L): CA 58.059 58.059 58.154 -0.095 RESID 27 (L): CB 40.928 40.928 41.978 -1.050 RESID 27 (L): H 8.324 8.324 8.408 -0.084 RESID 28 (M): N 118.681 118.681 118.211 0.470 RESID 28 (M): HA 4.144 4.144 4.038 0.106 RESID 28 (M): C 179.635 179.635 178.401 1.234 RESID 28 (M): CA 58.734 58.734 58.150 0.584 RESID 28 (M): CB 31.901 31.901 32.304 -0.403 RESID 28 (M): H 8.127 8.127 8.285 -0.158 RESID 29 (E): N 119.813 119.813 118.398 1.415 RESID 29 (E): HA 4.226 4.226 4.212 0.014 RESID 29 (E): C 180.544 180.544 179.215 1.329 RESID 29 (E): CA 59.696 59.696 58.784 0.912 RESID 29 (E): CB 29.677 29.677 29.518 0.159 RESID 29 (E): H 8.302 8.302 8.174 0.128 RESID 30 (C): N 118.465 118.465 119.353 -0.888 RESID 30 (C): HA 4.453 4.453 4.228 0.225 RESID 30 (C): C 175.357 175.357 175.785 -0.428 RESID 30 (C): CA 62.482 62.482 62.589 -0.107 RESID 30 (C): CB 26.790 26.790 27.848 -1.058 RESID 30 (C): H 8.465 8.465 7.839 0.626 RESID 31 (S): N 114.366 114.366 113.191 1.175 RESID 31 (S): HA 4.174 4.174 4.214 -0.040 RESID 31 (S): C 175.371 175.371 176.210 -0.839 RESID 31 (S): CA 60.932 60.932 61.127 -0.195 RESID 31 (S): CB 62.749 62.749 63.214 -0.465 RESID 31 (S): H 7.859 7.859 7.713 0.146 RESID 32 (E): N 119.996 119.996 119.769 0.227 RESID 32 (E): HA 4.204 4.204 4.258 -0.054 RESID 32 (E): C 176.983 176.983 176.660 0.323 RESID 32 (E): CA 57.972 57.972 57.976 -0.004 RESID 32 (E): CB 30.077 30.077 30.400 -0.323 RESID 32 (E): H 7.254 7.254 7.919 -0.665 RESID 33 (N): N 113.026 113.026 112.207 0.819 RESID 33 (N): HA 4.973 4.973 4.972 0.001 RESID 33 (N): C 173.504 173.504 172.927 0.577 RESID 33 (N): CA 50.736 50.736 51.657 -0.921 RESID 33 (N): CB 39.485 39.485 37.879 1.606 RESID 33 (N): H 7.370 7.370 7.661 -0.291 RESID 34 (P): HA 4.574 4.574 4.341 0.233 RESID 34 (P): C 178.270 178.270 177.643 0.627 RESID 34 (P): CA 64.827 64.827 65.107 -0.280 RESID 34 (P): CB 31.754 31.754 31.827 -0.073 RESID 35 (M): N 115.258 115.258 115.338 -0.080 RESID 35 (M): HA 4.330 4.330 4.191 0.139 RESID 35 (M): C 178.569 178.569 177.353 1.216 RESID 35 (M): CA 57.050 57.050 57.846 -0.796 RESID 35 (M): CB 31.300 31.300 31.650 -0.350 RESID 35 (M): H 7.962 7.962 7.934 0.028 RESID 36 (N): N 117.357 117.357 119.722 -2.365 RESID 36 (N): HA 4.573 4.573 4.431 0.142 RESID 36 (N): C 176.470 176.470 177.622 -1.152 RESID 36 (N): CA 55.126 55.126 55.864 -0.738 RESID 36 (N): CB 38.442 38.442 37.263 1.179 RESID 36 (N): H 8.462 8.462 8.331 0.131 RESID 37 (I): N 121.622 121.622 121.687 -0.065 RESID 37 (I): HA 4.110 4.110 3.891 0.219 RESID 37 (I): C 177.331 177.331 176.020 1.311 RESID 37 (I): CA 62.588 62.588 62.305 0.283 RESID 37 (I): CB 38.015 38.015 38.029 -0.014 RESID 37 (I): H 7.820 7.820 7.369 0.451 RESID 38 (M): N 118.071 118.071 117.175 0.896 RESID 38 (M): HA 4.174 4.174 4.254 -0.080 RESID 38 (M): C 178.456 178.456 175.837 2.619 RESID 38 (M): CA 57.563 57.563 55.729 1.834 RESID 38 (M): CB 31.533 31.533 30.145 1.388 RESID 38 (M): H 7.479 7.479 7.673 -0.194 RESID 39 (K): N 117.427 117.427 117.368 0.059 RESID 39 (K): HA 3.947 3.947 4.223 -0.276 RESID 39 (K): C 177.456 177.456 177.640 -0.184 RESID 39 (K): CA 58.012 58.012 56.748 1.264 RESID 39 (K): CB 31.773 31.773 34.650 -2.877 RESID 39 (K): H 7.580 7.580 7.888 -0.308 RESID 40 (Y): N 116.049 116.049 119.350 -3.301 RESID 40 (Y): HA 4.530 4.530 4.466 0.064 RESID 40 (Y): C 175.635 175.635 177.756 -2.121 RESID 40 (Y): CA 58.398 58.398 58.213 0.185 RESID 40 (Y): CB 39.490 39.490 37.355 2.135 RESID 40 (Y): H 7.651 7.651 7.264 0.387 RESID 41 (Q): N 116.626 116.626 119.134 -2.508 RESID 41 (Q): HA 4.333 4.333 3.985 0.348 RESID 41 (Q): C 175.887 175.887 176.772 -0.885 RESID 41 (Q): CA 58.586 58.586 58.836 -0.250 RESID 41 (Q): CB 29.047 29.047 27.972 1.075 RESID 41 (Q): H 7.001 7.001 7.765 -0.764 RESID 42 (N): N 114.491 114.491 113.620 0.871 RESID 42 (N): HA 4.862 4.862 4.600 0.262 RESID 42 (N): C 173.784 173.784 175.667 -1.883 RESID 42 (N): CA 52.532 52.532 53.935 -1.403 RESID 42 (N): CB 38.588 38.588 38.923 -0.335 RESID 42 (N): H 8.281 8.281 7.612 0.669 RESID 43 (D): N 122.981 122.981 122.445 0.536 RESID 43 (D): HA 4.755 4.755 4.573 0.182 RESID 43 (D): C 174.773 174.773 176.415 -1.642 RESID 43 (D): CA 52.607 52.607 54.210 -1.603 RESID 43 (D): CB 41.369 41.369 41.111 0.258 RESID 43 (D): H 7.960 7.960 8.018 -0.058 RESID 44 (K): N 125.893 125.893 127.947 -2.054 RESID 44 (K): HA 3.860 3.860 3.925 -0.065 RESID 44 (K): C 177.796 177.796 178.344 -0.548 RESID 44 (K): CA 59.796 59.796 59.495 0.301 RESID 44 (K): CB 32.536 32.536 32.499 0.037 RESID 44 (K): H 8.361 8.361 8.226 0.135 RESID 45 (E): N 116.698 116.698 118.602 -1.904 RESID 45 (E): HA 4.067 4.067 4.152 -0.085 RESID 45 (E): C 178.724 178.724 178.881 -0.157 RESID 45 (E): CA 59.455 59.455 59.159 0.296 RESID 45 (E): CB 29.757 29.757 29.356 0.401 RESID 45 (E): H 8.127 8.127 7.878 0.249 RESID 46 (V): N 117.476 117.476 119.699 -2.223 RESID 46 (V): HA 3.414 3.414 3.829 -0.415 RESID 46 (V): C 177.879 177.879 178.059 -0.180 RESID 46 (V): CA 66.430 66.430 66.139 0.291 RESID 46 (V): CB 32.028 32.028 31.308 0.720 RESID 46 (V): H 7.452 7.452 7.646 -0.194 RESID 47 (M): N 117.027 117.027 119.253 -2.226 RESID 47 (M): HA 4.479 4.479 4.154 0.325 RESID 47 (M): C 179.307 179.307 177.864 1.443 RESID 47 (M): CA 56.809 56.809 59.760 -2.951 RESID 47 (M): CB 30.371 30.371 32.166 -1.796 RESID 47 (M): H 8.542 8.542 8.581 -0.039 RESID 48 (D): N 119.811 119.811 120.664 -0.853 RESID 48 (D): HA 4.492 4.492 4.430 0.062 RESID 48 (D): C 179.136 179.136 179.121 0.015 RESID 48 (D): CA 57.571 57.571 57.820 -0.249 RESID 48 (D): CB 40.453 40.453 40.832 -0.379 RESID 48 (D): H 8.580 8.580 7.911 0.669 RESID 49 (V): N 118.816 118.816 120.655 -1.839 RESID 49 (V): HA 3.638 3.638 3.703 -0.065 RESID 49 (V): C 177.777 177.777 177.816 -0.039 RESID 49 (V): CA 66.457 66.457 66.614 -0.157 RESID 49 (V): CB 31.066 31.066 32.207 -1.141 RESID 49 (V): H 7.319 7.319 7.485 -0.166 RESID 50 (F): N 120.305 120.305 119.265 1.040 RESID 50 (F): HA 4.136 4.136 4.207 -0.071 RESID 50 (F): C 178.505 178.505 177.907 0.598 RESID 50 (F): CA 61.540 61.540 62.620 -1.080 RESID 50 (F): CB 38.309 38.309 38.745 -0.436 RESID 50 (F): H 8.529 8.529 9.142 -0.613 RESID 51 (N): N 117.888 117.888 117.078 0.810 RESID 51 (N): HA 4.415 4.415 4.590 -0.175 RESID 51 (N): C 177.863 177.863 177.039 0.824 RESID 51 (N): CA 56.168 56.168 55.862 0.305 RESID 51 (N): CB 38.309 38.309 38.499 -0.190 RESID 51 (N): H 8.886 8.886 8.631 0.255 RESID 52 (K): N 120.120 120.120 122.162 -2.042 RESID 52 (K): HA 4.110 4.110 4.229 -0.119 RESID 52 (K): C 179.002 179.002 178.490 0.512 RESID 52 (K): CA 58.974 58.974 58.987 -0.013 RESID 52 (K): CB 32.055 32.055 32.573 -0.518 RESID 52 (K): H 7.760 7.760 7.238 0.522 RESID 53 (I): N 117.988 117.988 119.921 -1.933 RESID 53 (I): HA 3.757 3.757 3.507 0.250 RESID 53 (I): C 177.686 177.686 177.517 0.169 RESID 53 (I): CA 65.041 65.041 64.931 0.110 RESID 53 (I): CB 37.667 37.667 37.801 -0.134 RESID 53 (I): H 8.400 8.400 8.543 -0.143 RESID 54 (S): N 114.267 114.267 113.557 0.710 RESID 54 (S): HA 4.050 4.050 4.396 -0.346 RESID 54 (S): C 175.690 175.690 176.362 -0.672 RESID 54 (S): CA 61.417 61.417 60.245 1.172 RESID 54 (S): CB 62.922 62.922 62.883 0.039 RESID 54 (S): H 8.042 8.042 7.638 0.404 RESID 55 (Q): N 118.045 118.045 120.446 -2.401 RESID 55 (Q): HA 4.140 4.140 4.073 0.067 RESID 55 (Q): C 177.193 177.193 177.637 -0.444 RESID 55 (Q): CA 57.082 57.082 58.350 -1.268 RESID 55 (Q): CB 28.720 28.720 29.016 -0.296 RESID 55 (Q): H 7.415 7.415 7.406 0.009 RESID 56 (L): N 118.492 118.492 117.585 0.907 RESID 56 (L): HA 4.033 4.033 4.140 -0.107 RESID 56 (L): C 176.578 176.578 176.649 -0.071 RESID 56 (L): CA 55.905 55.905 55.966 -0.061 RESID 56 (L): CB 42.549 42.549 42.602 -0.053 RESID 56 (L): H 7.732 7.732 7.777 -0.045 RESID 57 (F): N 116.774 116.774 115.912 0.862 RESID 57 (F): HA 4.892 4.892 4.906 -0.014 RESID 57 (F): C 173.125 173.125 173.626 -0.501 RESID 57 (F): CA 55.211 55.211 53.592 1.619 RESID 57 (F): CB 39.023 39.023 38.460 0.563 RESID 57 (F): H 7.629 7.629 7.150 0.479 RESID 58 (P): HA 4.480 4.480 4.645 -0.165 RESID 58 (P): C 178.090 178.090 176.869 1.221 RESID 58 (P): CA 63.972 63.972 63.372 0.600 RESID 58 (P): CB 30.927 30.927 31.042 -0.115 RESID 59 (G): N 108.335 108.335 107.618 0.717 RESID 59 (G): C 174.930 174.930 173.660 1.270 RESID 59 (G): CA 45.384 45.384 45.100 0.284 RESID 59 (G): H 8.411 8.411 8.078 0.333 RESID 60 (M): N 119.206 119.206 119.158 0.048 RESID 60 (M): HA 4.467 4.467 4.084 0.383 RESID 60 (M): C 176.320 176.320 175.574 0.746 RESID 60 (M): CA 56.395 56.395 55.333 1.062 RESID 60 (M): CB 32.964 32.964 31.591 1.373 RESID 60 (M): H 8.053 8.053 7.682 0.371 RESID 61 (T): N 111.041 111.041 115.219 -4.178 RESID 61 (T): HA 4.402 4.402 4.247 0.155 RESID 61 (T): C 173.976 173.976 175.090 -1.114 RESID 61 (T): CA 61.233 61.233 62.470 -1.237 RESID 61 (T): CB 70.120 70.120 68.289 1.831 RESID 61 (T): H 7.880 7.880 8.302 -0.422 N HA C CA CB H RESID 3 (E): 0.476 -0.080 0.184 -0.078 1.257 -0.747 RESID 4 (V): 0.714 -0.120 -0.344 0.525 0.289 -0.053 RESID 5 (I): 0.652 -0.120 -0.221 -0.683 -0.073 0.181 RESID 6 (S): -1.015 -0.169 0.141 1.034 -0.088 -0.140 RESID 7 (K): -2.283 0.049 0.836 -0.600 -0.053 -0.341 RESID 8 (I): -0.674 -0.033 0.142 2.549 1.124 0.525 RESID 9 (M): -2.040 0.052 0.147 -0.984 -0.210 0.422 RESID 10 (E): -1.654 0.067 -0.765 -0.366 0.264 -0.502 RESID 11 (N): 1.831 0.027 -0.145 -0.514 0.245 -0.169 RESID 12 (P): ----- 0.202 0.175 -0.031 0.158 ----- RESID 13 (D): -0.551 -0.062 0.131 -0.356 -0.702 -0.152 RESID 14 (V): -0.321 -0.029 -0.492 -1.407 0.310 -0.428 RESID 15 (A): -1.103 0.115 0.776 0.405 -0.042 0.660 RESID 16 (M): -1.592 -0.118 -0.063 0.981 -0.035 0.041 RESID 17 (A): -0.324 -0.027 -0.659 -0.294 0.331 -0.301 RESID 18 (F): -1.215 -0.171 -1.453 -0.922 0.383 -0.686 RESID 19 (Q): -2.589 -0.298 0.340 0.900 0.219 -0.206 RESID 20 (N): 0.090 -0.302 0.614 0.334 -1.182 -0.385 RESID 21 (P): ----- -0.476 0.159 -0.445 -0.090 ----- RESID 22 (R): -0.431 0.126 0.584 -0.218 1.417 -0.339 RESID 23 (V): 0.246 -0.335 -0.596 -0.463 0.475 -0.597 RESID 24 (Q): -1.380 -0.137 -0.489 0.385 -0.292 -0.471 RESID 25 (A): -1.629 0.055 1.084 0.331 -0.400 -0.585 RESID 26 (A): -1.446 0.170 0.222 0.715 0.092 0.260 RESID 27 (L): -1.459 -0.315 1.165 -0.095 -1.050 -0.084 RESID 28 (M): 0.470 0.106 1.234 0.584 -0.403 -0.158 RESID 29 (E): 1.415 0.014 1.329 0.912 0.159 0.128 RESID 30 (C): -0.888 0.225 -0.428 -0.107 -1.058 0.626 RESID 31 (S): 1.175 -0.040 -0.839 -0.195 -0.465 0.146 RESID 32 (E): 0.227 -0.054 0.323 -0.004 -0.323 -0.665 RESID 33 (N): 0.819 0.001 0.577 -0.921 1.606 -0.291 RESID 34 (P): ----- 0.233 0.627 -0.280 -0.073 ----- RESID 35 (M): -0.080 0.139 1.216 -0.796 -0.350 0.028 RESID 36 (N): -2.365 0.142 -1.152 -0.738 1.179 0.131 RESID 37 (I): -0.065 0.219 1.311 0.283 -0.014 0.451 RESID 38 (M): 0.896 -0.080 2.619 1.834 1.388 -0.194 RESID 39 (K): 0.059 -0.276 -0.184 1.264 -2.877 -0.308 RESID 40 (Y): -3.301 0.064 -2.121 0.185 2.135 0.387 RESID 41 (Q): -2.508 0.348 -0.885 -0.250 1.075 -0.764 RESID 42 (N): 0.871 0.262 -1.883 -1.403 -0.335 0.669 RESID 43 (D): 0.536 0.182 -1.642 -1.603 0.258 -0.058 RESID 44 (K): -2.054 -0.065 -0.548 0.301 0.037 0.135 RESID 45 (E): -1.904 -0.085 -0.157 0.296 0.401 0.249 RESID 46 (V): -2.223 -0.415 -0.180 0.291 0.720 -0.194 RESID 47 (M): -2.226 0.325 1.443 -2.951 -1.796 -0.039 RESID 48 (D): -0.853 0.062 0.015 -0.249 -0.379 0.669 RESID 49 (V): -1.839 -0.065 -0.039 -0.157 -1.141 -0.166 RESID 50 (F): 1.040 -0.071 0.598 -1.080 -0.436 -0.613 RESID 51 (N): 0.810 -0.175 0.824 0.305 -0.190 0.255 RESID 52 (K): -2.042 -0.119 0.512 -0.013 -0.518 0.522 RESID 53 (I): -1.933 0.250 0.169 0.110 -0.134 -0.143 RESID 54 (S): 0.710 -0.346 -0.672 1.172 0.039 0.404 RESID 55 (Q): -2.401 0.067 -0.444 -1.268 -0.296 0.009 RESID 56 (L): 0.907 -0.107 -0.071 -0.061 -0.053 -0.045 RESID 57 (F): 0.862 -0.014 -0.501 1.619 0.563 0.479 RESID 58 (P): ----- -0.165 1.221 0.600 -0.115 ----- RESID 59 (G): 0.717 ----- 1.270 0.284 ----- 0.333 RESID 60 (M): 0.048 0.383 0.746 1.062 1.373 0.371 RESID 61 (T): -4.178 0.155 -1.114 -1.237 1.831 -0.422 DATA CS_STAT_INFO N RMS: 1.730 ppm Count: 56 Average Difference: 0.775 +/- 1.561 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 59 Average Difference: 0.017 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 60 Average Difference: -0.089 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 60 Average Difference: 0.010 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 59 Average Difference: -0.068 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 56 Average Difference: 0.044 +/- 0.396 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.137 -6.056 RESID 2 (E): HA 3.860 3.860 4.089 -0.229 RESID 2 (E): C 179.259 179.259 178.574 0.685 RESID 2 (E): CA 60.360 60.360 59.417 0.943 RESID 2 (E): CB 28.726 28.726 29.504 -0.778 RESID 2 (E): H 8.756 8.756 8.776 -0.020 RESID 3 (E): N 120.051 120.051 119.580 0.471 RESID 3 (E): HA 4.016 4.016 4.125 -0.109 RESID 3 (E): C 178.863 178.863 178.619 0.244 RESID 3 (E): CA 59.006 59.006 59.010 -0.004 RESID 3 (E): CB 30.365 30.365 29.217 1.148 RESID 3 (E): H 7.722 7.722 8.545 -0.823 RESID 4 (V): N 120.223 120.223 120.819 -0.596 RESID 4 (V): HA 3.509 3.509 3.755 -0.246 RESID 4 (V): C 177.687 177.687 178.154 -0.467 RESID 4 (V): CA 66.667 66.667 65.693 0.974 RESID 4 (V): CB 31.541 31.541 31.335 0.205 RESID 4 (V): H 7.815 7.815 7.860 -0.045 RESID 5 (I): N 118.475 118.475 118.983 -0.508 RESID 5 (I): HA 3.500 3.500 3.691 -0.191 RESID 5 (I): C 177.638 177.638 178.341 -0.703 RESID 5 (I): CA 64.361 64.361 64.611 -0.250 RESID 5 (I): CB 37.136 37.136 36.411 0.725 RESID 5 (I): H 8.293 8.293 8.498 -0.205 RESID 6 (S): N 113.327 113.327 114.655 -1.328 RESID 6 (S): HA 4.034 4.034 4.226 -0.192 RESID 6 (S): C 176.398 176.398 176.396 0.002 RESID 6 (S): CA 61.781 61.781 61.196 0.585 RESID 6 (S): CB 62.770 62.770 62.889 -0.119 RESID 6 (S): H 7.740 7.740 7.825 -0.085 RESID 7 (K): N 119.755 119.755 121.980 -2.225 RESID 7 (K): HA 4.143 4.143 4.109 0.034 RESID 7 (K): C 179.622 179.622 178.945 0.677 RESID 7 (K): CA 58.006 58.006 58.265 -0.259 RESID 7 (K): CB 31.742 31.742 31.857 -0.115 RESID 7 (K): H 7.523 7.523 7.815 -0.292 RESID 8 (I): N 119.544 119.544 120.199 -0.655 RESID 8 (I): HA 3.643 3.643 3.650 -0.007 RESID 8 (I): C 177.510 177.510 177.361 0.149 RESID 8 (I): CA 65.180 65.180 62.853 2.327 RESID 8 (I): CB 37.461 37.461 36.405 1.056 RESID 8 (I): H 8.132 8.132 7.567 0.565 RESID 9 (M): N 114.616 114.616 118.152 -3.536 RESID 9 (M): HA 4.104 4.104 4.091 0.013 RESID 9 (M): C 177.018 177.018 177.119 -0.101 RESID 9 (M): CA 56.601 56.601 57.772 -1.171 RESID 9 (M): CB 31.479 31.479 31.712 -0.233 RESID 9 (M): H 7.835 7.835 7.502 0.333 RESID 10 (E): N 116.206 116.206 118.602 -2.396 RESID 10 (E): HA 4.152 4.152 4.121 0.031 RESID 10 (E): C 176.263 176.263 176.900 -0.637 RESID 10 (E): CA 57.083 57.083 57.325 -0.242 RESID 10 (E): CB 30.010 30.010 29.959 0.052 RESID 10 (E): H 7.318 7.318 7.770 -0.452 RESID 11 (N): N 119.007 119.007 118.010 0.997 RESID 11 (N): HA 5.141 5.141 5.107 0.034 RESID 11 (N): C 173.093 173.093 173.105 -0.012 RESID 11 (N): CA 50.709 50.709 51.329 -0.620 RESID 11 (N): CB 40.100 40.100 38.760 1.340 RESID 11 (N): H 7.707 7.707 7.973 -0.266 RESID 12 (P): HA 4.283 4.283 4.113 0.170 RESID 12 (P): C 177.932 177.932 177.800 0.132 RESID 12 (P): CA 65.228 65.228 65.033 0.195 RESID 12 (P): CB 32.008 32.008 31.813 0.195 RESID 13 (D): N 116.410 116.410 116.417 -0.007 RESID 13 (D): HA 4.425 4.425 4.439 -0.014 RESID 13 (D): C 178.456 178.456 178.396 0.060 RESID 13 (D): CA 56.809 56.809 57.003 -0.194 RESID 13 (D): CB 39.939 39.939 40.606 -0.667 RESID 13 (D): H 8.218 8.218 8.353 -0.135 RESID 14 (V): N 120.053 120.053 120.549 -0.496 RESID 14 (V): HA 3.782 3.782 3.804 -0.022 RESID 14 (V): C 177.045 177.045 177.639 -0.594 RESID 14 (V): CA 64.350 64.350 65.834 -1.484 RESID 14 (V): CB 31.761 31.761 31.364 0.397 RESID 14 (V): H 7.722 7.722 8.169 -0.447 RESID 15 (A): N 121.814 121.814 122.587 -0.773 RESID 15 (A): HA 3.922 3.922 3.799 0.123 RESID 15 (A): C 180.315 180.315 179.338 0.977 RESID 15 (A): CA 55.654 55.654 55.072 0.582 RESID 15 (A): CB 18.177 18.177 18.174 0.003 RESID 15 (A): H 8.245 8.245 7.438 0.807 RESID 16 (M): N 114.438 114.438 116.642 -2.204 RESID 16 (M): HA 4.234 4.234 4.275 -0.041 RESID 16 (M): C 178.930 178.930 178.887 0.043 RESID 16 (M): CA 58.011 58.011 58.498 -0.487 RESID 16 (M): CB 32.027 32.027 32.971 -0.944 RESID 16 (M): H 7.878 7.878 7.752 0.126 RESID 17 (A): N 123.280 123.280 123.621 -0.341 RESID 17 (A): HA 4.178 4.178 4.204 -0.026 RESID 17 (A): C 179.091 179.091 179.621 -0.530 RESID 17 (A): CA 54.563 54.563 54.993 -0.430 RESID 17 (A): CB 18.391 18.391 18.095 0.296 RESID 17 (A): H 7.647 7.647 8.111 -0.464 RESID 18 (F): N 114.808 114.808 116.142 -1.334 RESID 18 (F): HA 4.118 4.118 4.255 -0.137 RESID 18 (F): C 175.169 175.169 176.616 -1.447 RESID 18 (F): CA 59.434 59.434 60.326 -0.892 RESID 18 (F): CB 39.043 39.043 38.683 0.360 RESID 18 (F): H 8.032 8.032 8.592 -0.560 RESID 19 (Q): N 114.221 114.221 116.841 -2.620 RESID 19 (Q): HA 4.067 4.067 4.338 -0.271 RESID 19 (Q): C 175.843 175.843 175.576 0.267 RESID 19 (Q): CA 56.147 56.147 55.631 0.516 RESID 19 (Q): CB 28.620 28.620 28.741 -0.121 RESID 19 (Q): H 7.414 7.414 7.588 -0.174 RESID 20 (N): N 119.994 119.994 119.380 0.614 RESID 20 (N): HA 4.883 4.883 5.192 -0.309 RESID 20 (N): C 174.726 174.726 173.949 0.777 RESID 20 (N): CA 50.601 50.601 50.415 0.186 RESID 20 (N): CB 39.257 39.257 40.566 -1.309 RESID 20 (N): H 7.497 7.497 7.971 -0.474 RESID 21 (P): HA 4.189 4.189 4.475 -0.286 RESID 21 (P): C 178.747 178.747 178.148 0.599 RESID 21 (P): CA 65.046 65.046 65.654 -0.608 RESID 21 (P): CB 32.121 32.121 32.197 -0.076 RESID 22 (R): N 117.899 117.899 118.561 -0.662 RESID 22 (R): HA 4.093 4.093 4.073 0.020 RESID 22 (R): C 178.827 178.827 178.507 0.320 RESID 22 (R): CA 58.986 58.986 58.474 0.512 RESID 22 (R): CB 30.431 30.431 28.890 1.540 RESID 22 (R): H 8.066 8.066 8.728 -0.662 RESID 23 (V): N 119.694 119.694 120.194 -0.500 RESID 23 (V): HA 3.384 3.384 3.716 -0.332 RESID 23 (V): C 177.319 177.319 177.892 -0.573 RESID 23 (V): CA 65.748 65.748 66.189 -0.441 RESID 23 (V): CB 31.521 31.521 31.263 0.258 RESID 23 (V): H 7.199 7.199 7.708 -0.509 RESID 24 (Q): N 117.842 117.842 119.176 -1.334 RESID 24 (Q): HA 3.633 3.633 3.733 -0.100 RESID 24 (Q): C 177.902 177.902 178.465 -0.563 RESID 24 (Q): CA 59.669 59.669 59.239 0.430 RESID 24 (Q): CB 28.020 28.020 28.372 -0.351 RESID 24 (Q): H 7.790 7.790 8.189 -0.399 RESID 25 (A): N 119.267 119.267 120.933 -1.666 RESID 25 (A): HA 4.046 4.046 4.096 -0.050 RESID 25 (A): C 179.854 179.854 178.918 0.936 RESID 25 (A): CA 55.046 55.046 54.497 0.549 RESID 25 (A): CB 17.824 17.824 18.134 -0.310 RESID 25 (A): H 7.808 7.808 8.231 -0.423 RESID 26 (A): N 120.738 120.738 122.602 -1.864 RESID 26 (A): HA 3.921 3.921 3.597 0.324 RESID 26 (A): C 179.988 179.988 179.664 0.324 RESID 26 (A): CA 55.199 55.199 54.684 0.515 RESID 26 (A): CB 18.171 18.171 17.988 0.182 RESID 26 (A): H 7.500 7.500 7.491 0.009 RESID 27 (L): N 118.511 118.511 118.993 -0.482 RESID 27 (L): HA 3.913 3.913 4.022 -0.109 RESID 27 (L): C 179.923 179.923 178.987 0.936 RESID 27 (L): CA 58.059 58.059 57.908 0.151 RESID 27 (L): CB 40.928 40.928 41.721 -0.793 RESID 27 (L): H 8.324 8.324 8.492 -0.168 RESID 28 (M): N 118.681 118.681 118.882 -0.201 RESID 28 (M): HA 4.144 4.144 4.029 0.115 RESID 28 (M): C 179.635 179.635 177.963 1.672 RESID 28 (M): CA 58.734 58.734 58.806 -0.072 RESID 28 (M): CB 31.901 31.901 32.796 -0.895 RESID 28 (M): H 8.127 8.127 8.166 -0.040 RESID 29 (E): N 119.813 119.813 118.247 1.566 RESID 29 (E): HA 4.226 4.226 4.176 0.050 RESID 29 (E): C 180.544 180.544 179.104 1.440 RESID 29 (E): CA 59.696 59.696 58.625 1.071 RESID 29 (E): CB 29.677 29.677 30.040 -0.363 RESID 29 (E): H 8.302 8.302 8.133 0.169 RESID 30 (C): N 118.465 118.465 119.373 -0.908 RESID 30 (C): HA 4.453 4.453 4.171 0.282 RESID 30 (C): C 175.357 175.357 175.764 -0.407 RESID 30 (C): CA 62.482 62.482 62.654 -0.173 RESID 30 (C): CB 26.790 26.790 27.904 -1.114 RESID 30 (C): H 8.465 8.465 8.428 0.037 RESID 31 (S): N 114.366 114.366 113.905 0.461 RESID 31 (S): HA 4.174 4.174 4.210 -0.036 RESID 31 (S): C 175.371 175.371 175.529 -0.158 RESID 31 (S): CA 60.932 60.932 61.224 -0.292 RESID 31 (S): CB 62.749 62.749 62.811 -0.062 RESID 31 (S): H 7.859 7.859 7.806 0.053 RESID 32 (E): N 119.996 119.996 119.979 0.017 RESID 32 (E): HA 4.204 4.204 4.224 -0.020 RESID 32 (E): C 176.983 176.983 176.787 0.196 RESID 32 (E): CA 57.972 57.972 58.246 -0.274 RESID 32 (E): CB 30.077 30.077 30.534 -0.457 RESID 32 (E): H 7.254 7.254 7.907 -0.653 RESID 33 (N): N 113.026 113.026 112.718 0.308 RESID 33 (N): HA 4.973 4.973 4.908 0.065 RESID 33 (N): C 173.504 173.504 173.255 0.249 RESID 33 (N): CA 50.736 50.736 52.656 -1.920 RESID 33 (N): CB 39.485 39.485 38.714 0.771 RESID 33 (N): H 7.370 7.370 7.566 -0.196 RESID 34 (P): HA 4.574 4.574 4.196 0.378 RESID 34 (P): C 178.270 178.270 177.610 0.660 RESID 34 (P): CA 64.827 64.827 64.930 -0.103 RESID 34 (P): CB 31.754 31.754 31.948 -0.194 RESID 35 (M): N 115.258 115.258 112.659 2.599 RESID 35 (M): HA 4.330 4.330 4.260 0.070 RESID 35 (M): C 178.569 178.569 176.397 2.172 RESID 35 (M): CA 57.050 57.050 57.304 -0.254 RESID 35 (M): CB 31.300 31.300 31.347 -0.047 RESID 35 (M): H 7.962 7.962 7.689 0.273 RESID 36 (N): N 117.357 117.357 119.278 -1.921 RESID 36 (N): HA 4.573 4.573 4.722 -0.149 RESID 36 (N): C 176.470 176.470 177.684 -1.214 RESID 36 (N): CA 55.126 55.126 55.948 -0.822 RESID 36 (N): CB 38.442 38.442 38.757 -0.315 RESID 36 (N): H 8.462 8.462 8.002 0.460 RESID 37 (I): N 121.622 121.622 122.750 -1.128 RESID 37 (I): HA 4.110 4.110 3.807 0.303 RESID 37 (I): C 177.331 177.331 177.239 0.092 RESID 37 (I): CA 62.588 62.588 63.218 -0.630 RESID 37 (I): CB 38.015 38.015 37.873 0.142 RESID 37 (I): H 7.820 7.820 7.542 0.278 RESID 38 (M): N 118.071 118.071 116.413 1.658 RESID 38 (M): HA 4.174 4.174 4.132 0.042 RESID 38 (M): C 178.456 178.456 177.090 1.366 RESID 38 (M): CA 57.563 57.563 56.806 0.757 RESID 38 (M): CB 31.533 31.533 31.408 0.125 RESID 38 (M): H 7.479 7.479 7.561 -0.082 RESID 39 (K): N 117.427 117.427 117.785 -0.358 RESID 39 (K): HA 3.947 3.947 4.265 -0.318 RESID 39 (K): C 177.456 177.456 178.293 -0.837 RESID 39 (K): CA 58.012 58.012 57.067 0.945 RESID 39 (K): CB 31.773 31.773 34.016 -2.243 RESID 39 (K): H 7.580 7.580 7.867 -0.287 RESID 40 (Y): N 116.049 116.049 119.078 -3.029 RESID 40 (Y): HA 4.530 4.530 4.516 0.014 RESID 40 (Y): C 175.635 175.635 178.090 -2.455 RESID 40 (Y): CA 58.398 58.398 58.136 0.262 RESID 40 (Y): CB 39.490 39.490 36.707 2.783 RESID 40 (Y): H 7.651 7.651 7.494 0.157 RESID 41 (Q): N 116.626 116.626 118.916 -2.290 RESID 41 (Q): HA 4.333 4.333 4.046 0.287 RESID 41 (Q): C 175.887 175.887 176.312 -0.425 RESID 41 (Q): CA 58.586 58.586 58.324 0.262 RESID 41 (Q): CB 29.047 29.047 28.360 0.687 RESID 41 (Q): H 7.001 7.001 7.700 -0.699 RESID 42 (N): N 114.491 114.491 112.976 1.515 RESID 42 (N): HA 4.862 4.862 4.682 0.180 RESID 42 (N): C 173.784 173.784 175.182 -1.398 RESID 42 (N): CA 52.532 52.532 53.292 -0.760 RESID 42 (N): CB 38.588 38.588 39.315 -0.726 RESID 42 (N): H 8.281 8.281 7.476 0.805 RESID 43 (D): N 122.981 122.981 121.921 1.060 RESID 43 (D): HA 4.755 4.755 4.675 0.080 RESID 43 (D): C 174.773 174.773 176.595 -1.822 RESID 43 (D): CA 52.607 52.607 53.594 -0.987 RESID 43 (D): CB 41.369 41.369 40.770 0.599 RESID 43 (D): H 7.960 7.960 7.913 0.047 RESID 44 (K): N 125.893 125.893 126.753 -0.860 RESID 44 (K): HA 3.860 3.860 3.926 -0.066 RESID 44 (K): C 177.796 177.796 178.748 -0.952 RESID 44 (K): CA 59.796 59.796 59.822 -0.026 RESID 44 (K): CB 32.536 32.536 32.396 0.140 RESID 44 (K): H 8.361 8.361 8.110 0.251 RESID 45 (E): N 116.698 116.698 118.797 -2.099 RESID 45 (E): HA 4.067 4.067 4.125 -0.058 RESID 45 (E): C 178.724 178.724 178.739 -0.015 RESID 45 (E): CA 59.455 59.455 59.312 0.143 RESID 45 (E): CB 29.757 29.757 29.430 0.327 RESID 45 (E): H 8.127 8.127 8.064 0.063 RESID 46 (V): N 117.476 117.476 119.544 -2.068 RESID 46 (V): HA 3.414 3.414 3.705 -0.291 RESID 46 (V): C 177.879 177.879 178.041 -0.162 RESID 46 (V): CA 66.430 66.430 65.826 0.604 RESID 46 (V): CB 32.028 32.028 31.755 0.273 RESID 46 (V): H 7.452 7.452 7.546 -0.094 RESID 47 (M): N 117.027 117.027 120.345 -3.318 RESID 47 (M): HA 4.479 4.479 4.003 0.476 RESID 47 (M): C 179.307 179.307 178.256 1.051 RESID 47 (M): CA 56.809 56.809 60.437 -3.628 RESID 47 (M): CB 30.371 30.371 32.269 -1.898 RESID 47 (M): H 8.542 8.542 8.628 -0.086 RESID 48 (D): N 119.811 119.811 119.777 0.034 RESID 48 (D): HA 4.492 4.492 4.440 0.052 RESID 48 (D): C 179.136 179.136 179.062 0.074 RESID 48 (D): CA 57.571 57.571 57.759 -0.188 RESID 48 (D): CB 40.453 40.453 40.647 -0.194 RESID 48 (D): H 8.580 8.580 8.267 0.313 RESID 49 (V): N 118.816 118.816 120.411 -1.595 RESID 49 (V): HA 3.638 3.638 3.819 -0.181 RESID 49 (V): C 177.777 177.777 177.702 0.075 RESID 49 (V): CA 66.457 66.457 66.291 0.166 RESID 49 (V): CB 31.066 31.066 31.918 -0.852 RESID 49 (V): H 7.319 7.319 7.568 -0.249 RESID 50 (F): N 120.305 120.305 119.287 1.018 RESID 50 (F): HA 4.136 4.136 4.210 -0.074 RESID 50 (F): C 178.505 178.505 178.025 0.480 RESID 50 (F): CA 61.540 61.540 62.601 -1.061 RESID 50 (F): CB 38.309 38.309 38.803 -0.494 RESID 50 (F): H 8.529 8.529 9.162 -0.633 RESID 51 (N): N 117.888 117.888 117.551 0.337 RESID 51 (N): HA 4.415 4.415 4.576 -0.161 RESID 51 (N): C 177.863 177.863 177.060 0.803 RESID 51 (N): CA 56.168 56.168 56.051 0.117 RESID 51 (N): CB 38.309 38.309 38.548 -0.239 RESID 51 (N): H 8.886 8.886 8.545 0.341 RESID 52 (K): N 120.120 120.120 120.605 -0.485 RESID 52 (K): HA 4.110 4.110 4.050 0.060 RESID 52 (K): C 179.002 179.002 178.375 0.627 RESID 52 (K): CA 58.974 58.974 59.050 -0.076 RESID 52 (K): CB 32.055 32.055 32.314 -0.259 RESID 52 (K): H 7.760 7.760 7.152 0.608 RESID 53 (I): N 117.988 117.988 119.810 -1.822 RESID 53 (I): HA 3.757 3.757 3.535 0.222 RESID 53 (I): C 177.686 177.686 177.626 0.060 RESID 53 (I): CA 65.041 65.041 64.989 0.052 RESID 53 (I): CB 37.667 37.667 37.853 -0.186 RESID 53 (I): H 8.400 8.400 8.556 -0.156 RESID 54 (S): N 114.267 114.267 113.355 0.912 RESID 54 (S): HA 4.050 4.050 4.241 -0.191 RESID 54 (S): C 175.690 175.690 175.895 -0.205 RESID 54 (S): CA 61.417 61.417 60.512 0.905 RESID 54 (S): CB 62.922 62.922 63.346 -0.424 RESID 54 (S): H 8.042 8.042 7.594 0.448 RESID 55 (Q): N 118.045 118.045 119.068 -1.023 RESID 55 (Q): HA 4.140 4.140 4.122 0.018 RESID 55 (Q): C 177.193 177.193 177.803 -0.610 RESID 55 (Q): CA 57.082 57.082 57.950 -0.868 RESID 55 (Q): CB 28.720 28.720 28.935 -0.215 RESID 55 (Q): H 7.415 7.415 7.528 -0.113 RESID 56 (L): N 118.492 118.492 117.437 1.055 RESID 56 (L): HA 4.033 4.033 4.086 -0.053 RESID 56 (L): C 176.578 176.578 176.383 0.195 RESID 56 (L): CA 55.905 55.905 56.119 -0.214 RESID 56 (L): CB 42.549 42.549 42.640 -0.091 RESID 56 (L): H 7.732 7.732 7.824 -0.092 RESID 57 (F): N 116.774 116.774 114.342 2.432 RESID 57 (F): HA 4.892 4.892 4.901 -0.009 RESID 57 (F): C 173.125 173.125 174.034 -0.909 RESID 57 (F): CA 55.211 55.211 53.677 1.534 RESID 57 (F): CB 39.023 39.023 37.825 1.198 RESID 57 (F): H 7.629 7.629 7.297 0.332 RESID 58 (P): HA 4.480 4.480 4.489 -0.009 RESID 58 (P): C 178.090 178.090 177.078 1.012 RESID 58 (P): CA 63.972 63.972 63.718 0.255 RESID 58 (P): CB 30.927 30.927 30.940 -0.013 RESID 59 (G): N 108.335 108.335 106.265 2.070 RESID 59 (G): C 174.930 174.930 173.819 1.111 RESID 59 (G): CA 45.384 45.384 45.114 0.270 RESID 59 (G): H 8.411 8.411 7.970 0.441 RESID 60 (M): N 119.206 119.206 118.883 0.323 RESID 60 (M): HA 4.467 4.467 4.095 0.372 RESID 60 (M): C 176.320 176.320 175.644 0.676 RESID 60 (M): CA 56.395 56.395 55.228 1.167 RESID 60 (M): CB 32.964 32.964 29.827 3.137 RESID 60 (M): H 8.053 8.053 7.797 0.256 RESID 61 (T): N 111.041 111.041 116.782 -5.741 RESID 61 (T): HA 4.402 4.402 4.267 0.135 RESID 61 (T): C 173.976 173.976 175.758 -1.782 RESID 61 (T): CA 61.233 61.233 62.297 -1.064 RESID 61 (T): CB 70.120 70.120 70.084 0.036 RESID 61 (T): H 7.880 7.880 8.144 -0.264 N HA C CA CB H RESID 3 (E): 0.471 -0.109 0.244 -0.004 1.148 -0.823 RESID 4 (V): -0.596 -0.246 -0.467 0.974 0.205 -0.045 RESID 5 (I): -0.508 -0.191 -0.703 -0.250 0.725 -0.205 RESID 6 (S): -1.328 -0.192 0.002 0.585 -0.119 -0.085 RESID 7 (K): -2.225 0.034 0.677 -0.259 -0.115 -0.292 RESID 8 (I): -0.655 -0.007 0.149 2.327 1.056 0.565 RESID 9 (M): -3.536 0.013 -0.101 -1.171 -0.233 0.333 RESID 10 (E): -2.396 0.031 -0.637 -0.242 0.052 -0.452 RESID 11 (N): 0.997 0.034 -0.012 -0.620 1.340 -0.266 RESID 12 (P): ----- 0.170 0.132 0.195 0.195 ----- RESID 13 (D): -0.007 -0.014 0.060 -0.194 -0.667 -0.135 RESID 14 (V): -0.496 -0.022 -0.594 -1.484 0.397 -0.447 RESID 15 (A): -0.773 0.123 0.977 0.582 0.003 0.807 RESID 16 (M): -2.204 -0.041 0.043 -0.487 -0.944 0.126 RESID 17 (A): -0.341 -0.026 -0.530 -0.430 0.296 -0.464 RESID 18 (F): -1.334 -0.137 -1.447 -0.892 0.360 -0.560 RESID 19 (Q): -2.620 -0.271 0.267 0.516 -0.121 -0.174 RESID 20 (N): 0.614 -0.309 0.777 0.186 -1.309 -0.474 RESID 21 (P): ----- -0.286 0.599 -0.608 -0.076 ----- RESID 22 (R): -0.662 0.020 0.320 0.512 1.540 -0.662 RESID 23 (V): -0.500 -0.332 -0.573 -0.441 0.258 -0.509 RESID 24 (Q): -1.334 -0.100 -0.563 0.430 -0.351 -0.399 RESID 25 (A): -1.666 -0.050 0.936 0.549 -0.310 -0.423 RESID 26 (A): -1.864 0.324 0.324 0.515 0.182 0.009 RESID 27 (L): -0.482 -0.109 0.936 0.151 -0.793 -0.168 RESID 28 (M): -0.201 0.115 1.672 -0.072 -0.895 -0.040 RESID 29 (E): 1.566 0.050 1.440 1.071 -0.363 0.169 RESID 30 (C): -0.908 0.282 -0.407 -0.173 -1.114 0.037 RESID 31 (S): 0.461 -0.036 -0.158 -0.292 -0.062 0.053 RESID 32 (E): 0.017 -0.020 0.196 -0.274 -0.457 -0.653 RESID 33 (N): 0.308 0.065 0.249 -1.920 0.771 -0.196 RESID 34 (P): ----- 0.378 0.660 -0.103 -0.194 ----- RESID 35 (M): 2.599 0.070 2.172 -0.254 -0.047 0.273 RESID 36 (N): -1.921 -0.149 -1.214 -0.822 -0.315 0.460 RESID 37 (I): -1.128 0.303 0.092 -0.630 0.142 0.278 RESID 38 (M): 1.658 0.042 1.366 0.757 0.125 -0.082 RESID 39 (K): -0.358 -0.318 -0.837 0.945 -2.243 -0.287 RESID 40 (Y): -3.029 0.014 -2.455 0.262 2.783 0.157 RESID 41 (Q): -2.290 0.287 -0.425 0.262 0.687 -0.699 RESID 42 (N): 1.515 0.180 -1.398 -0.760 -0.726 0.805 RESID 43 (D): 1.060 0.080 -1.822 -0.987 0.599 0.047 RESID 44 (K): -0.860 -0.066 -0.952 -0.026 0.140 0.251 RESID 45 (E): -2.099 -0.058 -0.015 0.143 0.327 0.063 RESID 46 (V): -2.068 -0.291 -0.162 0.604 0.273 -0.094 RESID 47 (M): -3.318 0.476 1.051 -3.628 -1.898 -0.086 RESID 48 (D): 0.034 0.052 0.074 -0.188 -0.194 0.313 RESID 49 (V): -1.595 -0.181 0.075 0.166 -0.852 -0.249 RESID 50 (F): 1.018 -0.074 0.480 -1.061 -0.494 -0.633 RESID 51 (N): 0.337 -0.161 0.803 0.117 -0.239 0.341 RESID 52 (K): -0.485 0.060 0.627 -0.076 -0.259 0.608 RESID 53 (I): -1.822 0.222 0.060 0.052 -0.186 -0.156 RESID 54 (S): 0.912 -0.191 -0.205 0.905 -0.424 0.448 RESID 55 (Q): -1.023 0.018 -0.610 -0.868 -0.215 -0.113 RESID 56 (L): 1.055 -0.053 0.195 -0.214 -0.091 -0.092 RESID 57 (F): 2.432 -0.009 -0.909 1.534 1.198 0.332 RESID 58 (P): ----- -0.009 1.012 0.255 -0.013 ----- RESID 59 (G): 2.070 ----- 1.111 0.270 ----- 0.441 RESID 60 (M): 0.323 0.372 0.676 1.167 3.137 0.256 RESID 61 (T): -5.741 0.135 -1.782 -1.064 0.036 -0.264 DATA CS_STAT_INFO N RMS: 1.879 ppm Count: 56 Average Difference: 0.732 +/- 1.746 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 59 Average Difference: 0.006 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 60 Average Difference: -0.036 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 60 Average Difference: 0.059 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 59 Average Difference: -0.015 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 56 Average Difference: 0.055 +/- 0.382 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.176 -6.095 RESID 2 (E): HA 3.860 3.860 3.977 -0.117 RESID 2 (E): C 179.259 179.259 177.969 1.290 RESID 2 (E): CA 60.360 60.360 59.135 1.225 RESID 2 (E): CB 28.726 28.726 28.858 -0.132 RESID 2 (E): H 8.756 8.756 9.042 -0.286 RESID 3 (E): N 120.051 120.051 119.796 0.255 RESID 3 (E): HA 4.016 4.016 4.059 -0.043 RESID 3 (E): C 178.863 178.863 179.027 -0.164 RESID 3 (E): CA 59.006 59.006 59.058 -0.052 RESID 3 (E): CB 30.365 30.365 29.061 1.304 RESID 3 (E): H 7.722 7.722 8.592 -0.870 RESID 4 (V): N 120.223 120.223 119.773 0.450 RESID 4 (V): HA 3.509 3.509 3.575 -0.066 RESID 4 (V): C 177.687 177.687 178.106 -0.419 RESID 4 (V): CA 66.667 66.667 65.956 0.711 RESID 4 (V): CB 31.541 31.541 31.640 -0.099 RESID 4 (V): H 7.815 7.815 7.435 0.380 RESID 5 (I): N 118.475 118.475 118.737 -0.262 RESID 5 (I): HA 3.500 3.500 3.637 -0.137 RESID 5 (I): C 177.638 177.638 178.220 -0.582 RESID 5 (I): CA 64.361 64.361 64.971 -0.610 RESID 5 (I): CB 37.136 37.136 37.309 -0.173 RESID 5 (I): H 8.293 8.293 7.843 0.450 RESID 6 (S): N 113.327 113.327 114.678 -1.351 RESID 6 (S): HA 4.034 4.034 4.249 -0.215 RESID 6 (S): C 176.398 176.398 176.503 -0.105 RESID 6 (S): CA 61.781 61.781 61.075 0.706 RESID 6 (S): CB 62.770 62.770 62.950 -0.180 RESID 6 (S): H 7.740 7.740 8.045 -0.305 RESID 7 (K): N 119.755 119.755 122.173 -2.418 RESID 7 (K): HA 4.143 4.143 4.200 -0.057 RESID 7 (K): C 179.622 179.622 179.042 0.580 RESID 7 (K): CA 58.006 58.006 58.629 -0.623 RESID 7 (K): CB 31.742 31.742 31.919 -0.177 RESID 7 (K): H 7.523 7.523 8.023 -0.500 RESID 8 (I): N 119.544 119.544 120.288 -0.744 RESID 8 (I): HA 3.643 3.643 3.854 -0.211 RESID 8 (I): C 177.510 177.510 177.015 0.495 RESID 8 (I): CA 65.180 65.180 63.052 2.128 RESID 8 (I): CB 37.461 37.461 36.336 1.125 RESID 8 (I): H 8.132 8.132 7.723 0.409 RESID 9 (M): N 114.616 114.616 115.705 -1.089 RESID 9 (M): HA 4.104 4.104 4.187 -0.083 RESID 9 (M): C 177.018 177.018 176.787 0.231 RESID 9 (M): CA 56.601 56.601 57.479 -0.878 RESID 9 (M): CB 31.479 31.479 31.840 -0.361 RESID 9 (M): H 7.835 7.835 7.496 0.339 RESID 10 (E): N 116.206 116.206 118.291 -2.085 RESID 10 (E): HA 4.152 4.152 4.021 0.131 RESID 10 (E): C 176.263 176.263 177.147 -0.884 RESID 10 (E): CA 57.083 57.083 57.743 -0.660 RESID 10 (E): CB 30.010 30.010 29.698 0.312 RESID 10 (E): H 7.318 7.318 7.788 -0.470 RESID 11 (N): N 119.007 119.007 117.409 1.598 RESID 11 (N): HA 5.141 5.141 5.078 0.063 RESID 11 (N): C 173.093 173.093 173.397 -0.304 RESID 11 (N): CA 50.709 50.709 50.311 0.398 RESID 11 (N): CB 40.100 40.100 41.392 -1.292 RESID 11 (N): H 7.707 7.707 7.597 0.110 RESID 12 (P): HA 4.283 4.283 4.363 -0.080 RESID 12 (P): C 177.932 177.932 177.695 0.237 RESID 12 (P): CA 65.228 65.228 64.376 0.852 RESID 12 (P): CB 32.008 32.008 32.166 -0.158 RESID 13 (D): N 116.410 116.410 120.190 -3.780 RESID 13 (D): HA 4.425 4.425 4.414 0.011 RESID 13 (D): C 178.456 178.456 178.262 0.194 RESID 13 (D): CA 56.809 56.809 57.745 -0.936 RESID 13 (D): CB 39.939 39.939 41.023 -1.084 RESID 13 (D): H 8.218 8.218 9.198 -0.980 RESID 14 (V): N 120.053 120.053 119.873 0.180 RESID 14 (V): HA 3.782 3.782 3.760 0.022 RESID 14 (V): C 177.045 177.045 177.254 -0.209 RESID 14 (V): CA 64.350 64.350 65.412 -1.062 RESID 14 (V): CB 31.761 31.761 31.536 0.225 RESID 14 (V): H 7.722 7.722 7.440 0.282 RESID 15 (A): N 121.814 121.814 122.442 -0.628 RESID 15 (A): HA 3.922 3.922 3.790 0.132 RESID 15 (A): C 180.315 180.315 179.202 1.113 RESID 15 (A): CA 55.654 55.654 55.220 0.434 RESID 15 (A): CB 18.177 18.177 18.201 -0.024 RESID 15 (A): H 8.245 8.245 7.466 0.779 RESID 16 (M): N 114.438 114.438 117.807 -3.369 RESID 16 (M): HA 4.234 4.234 4.581 -0.347 RESID 16 (M): C 178.930 178.930 178.838 0.092 RESID 16 (M): CA 58.011 58.011 57.301 0.710 RESID 16 (M): CB 32.027 32.027 32.310 -0.283 RESID 16 (M): H 7.878 7.878 7.731 0.147 RESID 17 (A): N 123.280 123.280 123.613 -0.333 RESID 17 (A): HA 4.178 4.178 4.157 0.021 RESID 17 (A): C 179.091 179.091 179.737 -0.646 RESID 17 (A): CA 54.563 54.563 54.951 -0.388 RESID 17 (A): CB 18.391 18.391 18.044 0.347 RESID 17 (A): H 7.647 7.647 8.005 -0.358 RESID 18 (F): N 114.808 114.808 116.329 -1.521 RESID 18 (F): HA 4.118 4.118 4.218 -0.100 RESID 18 (F): C 175.169 175.169 176.622 -1.453 RESID 18 (F): CA 59.434 59.434 60.117 -0.683 RESID 18 (F): CB 39.043 39.043 38.629 0.414 RESID 18 (F): H 8.032 8.032 8.589 -0.557 RESID 19 (Q): N 114.221 114.221 116.867 -2.646 RESID 19 (Q): HA 4.067 4.067 4.289 -0.222 RESID 19 (Q): C 175.843 175.843 175.691 0.152 RESID 19 (Q): CA 56.147 56.147 55.804 0.343 RESID 19 (Q): CB 28.620 28.620 28.669 -0.049 RESID 19 (Q): H 7.414 7.414 7.556 -0.142 RESID 20 (N): N 119.994 119.994 119.315 0.679 RESID 20 (N): HA 4.883 4.883 5.161 -0.278 RESID 20 (N): C 174.726 174.726 173.976 0.750 RESID 20 (N): CA 50.601 50.601 50.540 0.061 RESID 20 (N): CB 39.257 39.257 40.498 -1.241 RESID 20 (N): H 7.497 7.497 7.813 -0.316 RESID 21 (P): HA 4.189 4.189 4.483 -0.294 RESID 21 (P): C 178.747 178.747 178.591 0.156 RESID 21 (P): CA 65.046 65.046 65.586 -0.540 RESID 21 (P): CB 32.121 32.121 32.274 -0.153 RESID 22 (R): N 117.899 117.899 118.878 -0.979 RESID 22 (R): HA 4.093 4.093 4.052 0.041 RESID 22 (R): C 178.827 178.827 178.592 0.235 RESID 22 (R): CA 58.986 58.986 59.203 -0.217 RESID 22 (R): CB 30.431 30.431 29.617 0.814 RESID 22 (R): H 8.066 8.066 8.585 -0.519 RESID 23 (V): N 119.694 119.694 119.345 0.349 RESID 23 (V): HA 3.384 3.384 3.504 -0.120 RESID 23 (V): C 177.319 177.319 177.317 0.002 RESID 23 (V): CA 65.748 65.748 66.118 -0.370 RESID 23 (V): CB 31.521 31.521 31.335 0.186 RESID 23 (V): H 7.199 7.199 7.425 -0.226 RESID 24 (Q): N 117.842 117.842 119.567 -1.725 RESID 24 (Q): HA 3.633 3.633 3.668 -0.035 RESID 24 (Q): C 177.902 177.902 178.138 -0.236 RESID 24 (Q): CA 59.669 59.669 59.149 0.520 RESID 24 (Q): CB 28.020 28.020 28.557 -0.537 RESID 24 (Q): H 7.790 7.790 7.929 -0.139 RESID 25 (A): N 119.267 119.267 120.343 -1.076 RESID 25 (A): HA 4.046 4.046 4.162 -0.116 RESID 25 (A): C 179.854 179.854 179.038 0.816 RESID 25 (A): CA 55.046 55.046 54.517 0.529 RESID 25 (A): CB 17.824 17.824 18.058 -0.234 RESID 25 (A): H 7.808 7.808 8.396 -0.588 RESID 26 (A): N 120.738 120.738 122.503 -1.765 RESID 26 (A): HA 3.921 3.921 3.848 0.073 RESID 26 (A): C 179.988 179.988 179.859 0.129 RESID 26 (A): CA 55.199 55.199 54.611 0.588 RESID 26 (A): CB 18.171 18.171 18.165 0.006 RESID 26 (A): H 7.500 7.500 7.271 0.229 RESID 27 (L): N 118.511 118.511 119.470 -0.959 RESID 27 (L): HA 3.913 3.913 4.158 -0.245 RESID 27 (L): C 179.923 179.923 178.844 1.079 RESID 27 (L): CA 58.059 58.059 58.144 -0.085 RESID 27 (L): CB 40.928 40.928 41.671 -0.743 RESID 27 (L): H 8.324 8.324 8.328 -0.004 RESID 28 (M): N 118.681 118.681 117.963 0.718 RESID 28 (M): HA 4.144 4.144 4.025 0.119 RESID 28 (M): C 179.635 179.635 178.624 1.011 RESID 28 (M): CA 58.734 58.734 59.013 -0.279 RESID 28 (M): CB 31.901 31.901 32.455 -0.554 RESID 28 (M): H 8.127 8.127 8.091 0.036 RESID 29 (E): N 119.813 119.813 119.031 0.782 RESID 29 (E): HA 4.226 4.226 4.177 0.049 RESID 29 (E): C 180.544 180.544 178.947 1.597 RESID 29 (E): CA 59.696 59.696 58.726 0.970 RESID 29 (E): CB 29.677 29.677 29.578 0.100 RESID 29 (E): H 8.302 8.302 8.206 0.096 RESID 30 (C): N 118.465 118.465 118.685 -0.220 RESID 30 (C): HA 4.453 4.453 4.123 0.330 RESID 30 (C): C 175.357 175.357 175.743 -0.386 RESID 30 (C): CA 62.482 62.482 62.365 0.117 RESID 30 (C): CB 26.790 26.790 27.968 -1.178 RESID 30 (C): H 8.465 8.465 7.933 0.532 RESID 31 (S): N 114.366 114.366 113.898 0.468 RESID 31 (S): HA 4.174 4.174 4.153 0.021 RESID 31 (S): C 175.371 175.371 176.013 -0.642 RESID 31 (S): CA 60.932 60.932 60.889 0.043 RESID 31 (S): CB 62.749 62.749 62.951 -0.202 RESID 31 (S): H 7.859 7.859 7.718 0.141 RESID 32 (E): N 119.996 119.996 120.637 -0.641 RESID 32 (E): HA 4.204 4.204 4.197 0.007 RESID 32 (E): C 176.983 176.983 176.967 0.016 RESID 32 (E): CA 57.972 57.972 58.299 -0.327 RESID 32 (E): CB 30.077 30.077 30.428 -0.351 RESID 32 (E): H 7.254 7.254 8.000 -0.746 RESID 33 (N): N 113.026 113.026 112.127 0.899 RESID 33 (N): HA 4.973 4.973 4.901 0.072 RESID 33 (N): C 173.504 173.504 173.109 0.395 RESID 33 (N): CA 50.736 50.736 52.645 -1.909 RESID 33 (N): CB 39.485 39.485 39.387 0.098 RESID 33 (N): H 7.370 7.370 7.533 -0.163 RESID 34 (P): HA 4.574 4.574 4.141 0.433 RESID 34 (P): C 178.270 178.270 177.326 0.944 RESID 34 (P): CA 64.827 64.827 64.708 0.119 RESID 34 (P): CB 31.754 31.754 31.945 -0.191 RESID 35 (M): N 115.258 115.258 115.191 0.067 RESID 35 (M): HA 4.330 4.330 4.228 0.102 RESID 35 (M): C 178.569 178.569 177.071 1.498 RESID 35 (M): CA 57.050 57.050 56.392 0.658 RESID 35 (M): CB 31.300 31.300 30.898 0.402 RESID 35 (M): H 7.962 7.962 8.064 -0.102 RESID 36 (N): N 117.357 117.357 118.962 -1.605 RESID 36 (N): HA 4.573 4.573 4.643 -0.070 RESID 36 (N): C 176.470 176.470 177.426 -0.956 RESID 36 (N): CA 55.126 55.126 55.688 -0.562 RESID 36 (N): CB 38.442 38.442 37.664 0.778 RESID 36 (N): H 8.462 8.462 8.126 0.336 RESID 37 (I): N 121.622 121.622 121.437 0.185 RESID 37 (I): HA 4.110 4.110 3.801 0.309 RESID 37 (I): C 177.331 177.331 177.033 0.298 RESID 37 (I): CA 62.588 62.588 63.172 -0.584 RESID 37 (I): CB 38.015 38.015 37.834 0.181 RESID 37 (I): H 7.820 7.820 7.385 0.435 RESID 38 (M): N 118.071 118.071 116.545 1.526 RESID 38 (M): HA 4.174 4.174 4.081 0.093 RESID 38 (M): C 178.456 178.456 177.268 1.188 RESID 38 (M): CA 57.563 57.563 58.239 -0.676 RESID 38 (M): CB 31.533 31.533 32.273 -0.740 RESID 38 (M): H 7.479 7.479 7.554 -0.075 RESID 39 (K): N 117.427 117.427 118.056 -0.629 RESID 39 (K): HA 3.947 3.947 4.116 -0.169 RESID 39 (K): C 177.456 177.456 178.491 -1.035 RESID 39 (K): CA 58.012 58.012 58.234 -0.222 RESID 39 (K): CB 31.773 31.773 33.367 -1.594 RESID 39 (K): H 7.580 7.580 7.833 -0.253 RESID 40 (Y): N 116.049 116.049 119.200 -3.151 RESID 40 (Y): HA 4.530 4.530 4.346 0.184 RESID 40 (Y): C 175.635 175.635 178.030 -2.395 RESID 40 (Y): CA 58.398 58.398 59.042 -0.644 RESID 40 (Y): CB 39.490 39.490 36.870 2.620 RESID 40 (Y): H 7.651 7.651 7.789 -0.138 RESID 41 (Q): N 116.626 116.626 119.658 -3.032 RESID 41 (Q): HA 4.333 4.333 4.011 0.322 RESID 41 (Q): C 175.887 175.887 176.757 -0.870 RESID 41 (Q): CA 58.586 58.586 58.440 0.146 RESID 41 (Q): CB 29.047 29.047 27.445 1.602 RESID 41 (Q): H 7.001 7.001 7.873 -0.872 RESID 42 (N): N 114.491 114.491 116.000 -1.509 RESID 42 (N): HA 4.862 4.862 4.742 0.120 RESID 42 (N): C 173.784 173.784 175.124 -1.340 RESID 42 (N): CA 52.532 52.532 53.752 -1.220 RESID 42 (N): CB 38.588 38.588 39.035 -0.447 RESID 42 (N): H 8.281 8.281 7.628 0.653 RESID 43 (D): N 122.981 122.981 121.777 1.204 RESID 43 (D): HA 4.755 4.755 4.744 0.011 RESID 43 (D): C 174.773 174.773 176.156 -1.383 RESID 43 (D): CA 52.607 52.607 53.022 -0.415 RESID 43 (D): CB 41.369 41.369 40.630 0.738 RESID 43 (D): H 7.960 7.960 8.028 -0.068 RESID 44 (K): N 125.893 125.893 126.829 -0.936 RESID 44 (K): HA 3.860 3.860 3.878 -0.018 RESID 44 (K): C 177.796 177.796 178.232 -0.436 RESID 44 (K): CA 59.796 59.796 59.669 0.127 RESID 44 (K): CB 32.536 32.536 32.575 -0.039 RESID 44 (K): H 8.361 8.361 7.958 0.403 RESID 45 (E): N 116.698 116.698 118.276 -1.578 RESID 45 (E): HA 4.067 4.067 4.119 -0.052 RESID 45 (E): C 178.724 178.724 178.788 -0.064 RESID 45 (E): CA 59.455 59.455 59.387 0.068 RESID 45 (E): CB 29.757 29.757 29.381 0.376 RESID 45 (E): H 8.127 8.127 8.017 0.110 RESID 46 (V): N 117.476 117.476 119.783 -2.307 RESID 46 (V): HA 3.414 3.414 3.727 -0.313 RESID 46 (V): C 177.879 177.879 178.252 -0.373 RESID 46 (V): CA 66.430 66.430 65.964 0.466 RESID 46 (V): CB 32.028 32.028 31.244 0.784 RESID 46 (V): H 7.452 7.452 7.638 -0.186 RESID 47 (M): N 117.027 117.027 119.894 -2.867 RESID 47 (M): HA 4.479 4.479 4.200 0.279 RESID 47 (M): C 179.307 179.307 178.867 0.440 RESID 47 (M): CA 56.809 56.809 58.502 -1.694 RESID 47 (M): CB 30.371 30.371 31.172 -0.801 RESID 47 (M): H 8.542 8.542 8.186 0.356 RESID 48 (D): N 119.811 119.811 120.085 -0.274 RESID 48 (D): HA 4.492 4.492 4.431 0.061 RESID 48 (D): C 179.136 179.136 179.149 -0.013 RESID 48 (D): CA 57.571 57.571 58.157 -0.586 RESID 48 (D): CB 40.453 40.453 40.669 -0.216 RESID 48 (D): H 8.580 8.580 8.071 0.509 RESID 49 (V): N 118.816 118.816 120.338 -1.522 RESID 49 (V): HA 3.638 3.638 3.744 -0.106 RESID 49 (V): C 177.777 177.777 177.645 0.132 RESID 49 (V): CA 66.457 66.457 66.279 0.178 RESID 49 (V): CB 31.066 31.066 31.803 -0.737 RESID 49 (V): H 7.319 7.319 7.592 -0.273 RESID 50 (F): N 120.305 120.305 119.166 1.139 RESID 50 (F): HA 4.136 4.136 4.202 -0.066 RESID 50 (F): C 178.505 178.505 178.038 0.467 RESID 50 (F): CA 61.540 61.540 61.991 -0.451 RESID 50 (F): CB 38.309 38.309 38.777 -0.468 RESID 50 (F): H 8.529 8.529 8.966 -0.437 RESID 51 (N): N 117.888 117.888 117.702 0.186 RESID 51 (N): HA 4.415 4.415 4.495 -0.080 RESID 51 (N): C 177.863 177.863 176.955 0.908 RESID 51 (N): CA 56.168 56.168 56.072 0.096 RESID 51 (N): CB 38.309 38.309 38.697 -0.388 RESID 51 (N): H 8.886 8.886 8.659 0.227 RESID 52 (K): N 120.120 120.120 121.063 -0.943 RESID 52 (K): HA 4.110 4.110 4.204 -0.094 RESID 52 (K): C 179.002 179.002 178.778 0.224 RESID 52 (K): CA 58.974 58.974 59.145 -0.171 RESID 52 (K): CB 32.055 32.055 32.457 -0.402 RESID 52 (K): H 7.760 7.760 7.184 0.576 RESID 53 (I): N 117.988 117.988 118.819 -0.831 RESID 53 (I): HA 3.757 3.757 3.529 0.228 RESID 53 (I): C 177.686 177.686 176.794 0.892 RESID 53 (I): CA 65.041 65.041 63.746 1.295 RESID 53 (I): CB 37.667 37.667 37.481 0.186 RESID 53 (I): H 8.400 8.400 8.410 -0.010 RESID 54 (S): N 114.267 114.267 111.583 2.684 RESID 54 (S): HA 4.050 4.050 4.363 -0.313 RESID 54 (S): C 175.690 175.690 175.925 -0.235 RESID 54 (S): CA 61.417 61.417 60.425 0.992 RESID 54 (S): CB 62.922 62.922 64.112 -1.190 RESID 54 (S): H 8.042 8.042 7.732 0.310 RESID 55 (Q): N 118.045 118.045 119.518 -1.473 RESID 55 (Q): HA 4.140 4.140 4.287 -0.147 RESID 55 (Q): C 177.193 177.193 178.224 -1.031 RESID 55 (Q): CA 57.082 57.082 57.708 -0.626 RESID 55 (Q): CB 28.720 28.720 29.378 -0.658 RESID 55 (Q): H 7.415 7.415 7.635 -0.220 RESID 56 (L): N 118.492 118.492 119.466 -0.974 RESID 56 (L): HA 4.033 4.033 4.210 -0.177 RESID 56 (L): C 176.578 176.578 176.142 0.436 RESID 56 (L): CA 55.905 55.905 56.168 -0.263 RESID 56 (L): CB 42.549 42.549 42.553 -0.005 RESID 56 (L): H 7.732 7.732 8.179 -0.447 RESID 57 (F): N 116.774 116.774 116.427 0.347 RESID 57 (F): HA 4.892 4.892 4.846 0.046 RESID 57 (F): C 173.125 173.125 174.733 -1.608 RESID 57 (F): CA 55.211 55.211 54.502 0.709 RESID 57 (F): CB 39.023 39.023 38.204 0.819 RESID 57 (F): H 7.629 7.629 7.873 -0.244 RESID 58 (P): HA 4.480 4.480 4.404 0.076 RESID 58 (P): C 178.090 178.090 178.644 -0.554 RESID 58 (P): CA 63.972 63.972 64.296 -0.324 RESID 58 (P): CB 30.927 30.927 32.096 -1.169 RESID 59 (G): N 108.335 108.335 106.880 1.455 RESID 59 (G): C 174.930 174.930 174.427 0.503 RESID 59 (G): CA 45.384 45.384 44.573 0.811 RESID 59 (G): H 8.411 8.411 8.339 0.072 RESID 60 (M): N 119.206 119.206 118.768 0.438 RESID 60 (M): HA 4.467 4.467 4.351 0.116 RESID 60 (M): C 176.320 176.320 176.174 0.146 RESID 60 (M): CA 56.395 56.395 55.423 0.972 RESID 60 (M): CB 32.964 32.964 32.843 0.121 RESID 60 (M): H 8.053 8.053 7.591 0.462 RESID 61 (T): N 111.041 111.041 116.842 -5.801 RESID 61 (T): HA 4.402 4.402 4.266 0.136 RESID 61 (T): C 173.976 173.976 175.023 -1.047 RESID 61 (T): CA 61.233 61.233 62.991 -1.758 RESID 61 (T): CB 70.120 70.120 68.961 1.159 RESID 61 (T): H 7.880 7.880 8.342 -0.462 N HA C CA CB H RESID 3 (E): 0.255 -0.043 -0.164 -0.052 1.304 -0.870 RESID 4 (V): 0.450 -0.066 -0.419 0.711 -0.099 0.380 RESID 5 (I): -0.262 -0.137 -0.582 -0.610 -0.173 0.450 RESID 6 (S): -1.351 -0.215 -0.105 0.706 -0.180 -0.305 RESID 7 (K): -2.418 -0.057 0.580 -0.623 -0.177 -0.500 RESID 8 (I): -0.744 -0.211 0.495 2.128 1.125 0.409 RESID 9 (M): -1.089 -0.083 0.231 -0.878 -0.361 0.339 RESID 10 (E): -2.085 0.131 -0.884 -0.660 0.312 -0.470 RESID 11 (N): 1.598 0.063 -0.304 0.398 -1.292 0.110 RESID 12 (P): ----- -0.080 0.237 0.852 -0.158 ----- RESID 13 (D): -3.780 0.011 0.194 -0.936 -1.084 -0.980 RESID 14 (V): 0.180 0.022 -0.209 -1.062 0.225 0.282 RESID 15 (A): -0.628 0.132 1.113 0.434 -0.024 0.779 RESID 16 (M): -3.369 -0.347 0.092 0.710 -0.283 0.147 RESID 17 (A): -0.333 0.021 -0.646 -0.388 0.347 -0.358 RESID 18 (F): -1.521 -0.100 -1.453 -0.683 0.414 -0.557 RESID 19 (Q): -2.646 -0.222 0.152 0.343 -0.049 -0.142 RESID 20 (N): 0.679 -0.278 0.750 0.061 -1.241 -0.316 RESID 21 (P): ----- -0.294 0.156 -0.540 -0.153 ----- RESID 22 (R): -0.979 0.041 0.235 -0.217 0.814 -0.519 RESID 23 (V): 0.349 -0.120 0.002 -0.370 0.186 -0.226 RESID 24 (Q): -1.725 -0.035 -0.236 0.520 -0.537 -0.139 RESID 25 (A): -1.076 -0.116 0.816 0.529 -0.234 -0.588 RESID 26 (A): -1.765 0.073 0.129 0.588 0.006 0.229 RESID 27 (L): -0.959 -0.245 1.079 -0.085 -0.743 -0.004 RESID 28 (M): 0.718 0.119 1.011 -0.279 -0.554 0.036 RESID 29 (E): 0.782 0.049 1.597 0.970 0.100 0.096 RESID 30 (C): -0.220 0.330 -0.386 0.117 -1.178 0.532 RESID 31 (S): 0.468 0.021 -0.642 0.043 -0.202 0.141 RESID 32 (E): -0.641 0.007 0.016 -0.327 -0.351 -0.746 RESID 33 (N): 0.899 0.072 0.395 -1.909 0.098 -0.163 RESID 34 (P): ----- 0.433 0.944 0.119 -0.191 ----- RESID 35 (M): 0.067 0.102 1.498 0.658 0.402 -0.102 RESID 36 (N): -1.605 -0.070 -0.956 -0.562 0.778 0.336 RESID 37 (I): 0.185 0.309 0.298 -0.584 0.181 0.435 RESID 38 (M): 1.526 0.093 1.188 -0.676 -0.740 -0.075 RESID 39 (K): -0.629 -0.169 -1.035 -0.222 -1.594 -0.253 RESID 40 (Y): -3.151 0.184 -2.395 -0.644 2.620 -0.138 RESID 41 (Q): -3.032 0.322 -0.870 0.146 1.602 -0.872 RESID 42 (N): -1.509 0.120 -1.340 -1.220 -0.447 0.653 RESID 43 (D): 1.204 0.011 -1.383 -0.415 0.738 -0.068 RESID 44 (K): -0.936 -0.018 -0.436 0.127 -0.039 0.403 RESID 45 (E): -1.578 -0.052 -0.064 0.068 0.376 0.110 RESID 46 (V): -2.307 -0.313 -0.373 0.466 0.784 -0.186 RESID 47 (M): -2.867 0.279 0.440 -1.694 -0.801 0.356 RESID 48 (D): -0.274 0.061 -0.013 -0.586 -0.216 0.509 RESID 49 (V): -1.522 -0.106 0.132 0.178 -0.737 -0.273 RESID 50 (F): 1.139 -0.066 0.467 -0.451 -0.468 -0.437 RESID 51 (N): 0.186 -0.080 0.908 0.096 -0.388 0.227 RESID 52 (K): -0.943 -0.094 0.224 -0.171 -0.402 0.576 RESID 53 (I): -0.831 0.228 0.892 1.295 0.186 -0.010 RESID 54 (S): 2.684 -0.313 -0.235 0.992 -1.190 0.310 RESID 55 (Q): -1.473 -0.147 -1.031 -0.626 -0.658 -0.220 RESID 56 (L): -0.974 -0.177 0.436 -0.263 -0.005 -0.447 RESID 57 (F): 0.347 0.046 -1.608 0.709 0.819 -0.244 RESID 58 (P): ----- 0.076 -0.554 -0.324 -1.169 ----- RESID 59 (G): 1.455 ----- 0.503 0.811 ----- 0.072 RESID 60 (M): 0.438 0.116 0.146 0.972 0.121 0.462 RESID 61 (T): -5.801 0.136 -1.047 -1.758 1.159 -0.462 DATA CS_STAT_INFO N RMS: 1.882 ppm Count: 56 Average Difference: 0.848 +/- 1.695 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 59 Average Difference: 0.013 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.810 ppm Count: 60 Average Difference: 0.012 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.767 ppm Count: 60 Average Difference: 0.047 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 59 Average Difference: 0.060 +/- 0.758 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 56 Average Difference: 0.046 +/- 0.415 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.426 -6.345 RESID 2 (E): HA 3.860 3.860 3.943 -0.083 RESID 2 (E): C 179.259 179.259 178.424 0.835 RESID 2 (E): CA 60.360 60.360 59.651 0.709 RESID 2 (E): CB 28.726 28.726 29.692 -0.966 RESID 2 (E): H 8.756 8.756 8.746 0.010 RESID 3 (E): N 120.051 120.051 119.827 0.224 RESID 3 (E): HA 4.016 4.016 4.121 -0.105 RESID 3 (E): C 178.863 178.863 178.709 0.154 RESID 3 (E): CA 59.006 59.006 59.458 -0.452 RESID 3 (E): CB 30.365 30.365 29.455 0.910 RESID 3 (E): H 7.722 7.722 8.319 -0.597 RESID 4 (V): N 120.223 120.223 119.586 0.637 RESID 4 (V): HA 3.509 3.509 3.726 -0.217 RESID 4 (V): C 177.687 177.687 177.946 -0.259 RESID 4 (V): CA 66.667 66.667 65.188 1.479 RESID 4 (V): CB 31.541 31.541 31.754 -0.213 RESID 4 (V): H 7.815 7.815 7.867 -0.052 RESID 5 (I): N 118.475 118.475 118.790 -0.315 RESID 5 (I): HA 3.500 3.500 3.530 -0.030 RESID 5 (I): C 177.638 177.638 177.695 -0.057 RESID 5 (I): CA 64.361 64.361 65.052 -0.691 RESID 5 (I): CB 37.136 37.136 37.200 -0.063 RESID 5 (I): H 8.293 8.293 8.386 -0.093 RESID 6 (S): N 113.327 113.327 114.548 -1.221 RESID 6 (S): HA 4.034 4.034 4.223 -0.189 RESID 6 (S): C 176.398 176.398 176.347 0.051 RESID 6 (S): CA 61.781 61.781 61.191 0.590 RESID 6 (S): CB 62.770 62.770 62.936 -0.166 RESID 6 (S): H 7.740 7.740 7.745 -0.005 RESID 7 (K): N 119.755 119.755 122.074 -2.319 RESID 7 (K): HA 4.143 4.143 4.114 0.029 RESID 7 (K): C 179.622 179.622 178.816 0.806 RESID 7 (K): CA 58.006 58.006 58.467 -0.461 RESID 7 (K): CB 31.742 31.742 31.789 -0.047 RESID 7 (K): H 7.523 7.523 7.918 -0.395 RESID 8 (I): N 119.544 119.544 120.021 -0.477 RESID 8 (I): HA 3.643 3.643 3.657 -0.014 RESID 8 (I): C 177.510 177.510 177.414 0.096 RESID 8 (I): CA 65.180 65.180 63.423 1.757 RESID 8 (I): CB 37.461 37.461 36.255 1.206 RESID 8 (I): H 8.132 8.132 7.769 0.363 RESID 9 (M): N 114.616 114.616 117.738 -3.122 RESID 9 (M): HA 4.104 4.104 4.119 -0.015 RESID 9 (M): C 177.018 177.018 176.981 0.037 RESID 9 (M): CA 56.601 56.601 57.298 -0.697 RESID 9 (M): CB 31.479 31.479 31.371 0.108 RESID 9 (M): H 7.835 7.835 7.589 0.246 RESID 10 (E): N 116.206 116.206 120.009 -3.803 RESID 10 (E): HA 4.152 4.152 4.087 0.065 RESID 10 (E): C 176.263 176.263 177.360 -1.097 RESID 10 (E): CA 57.083 57.083 57.810 -0.727 RESID 10 (E): CB 30.010 30.010 29.679 0.331 RESID 10 (E): H 7.318 7.318 7.932 -0.614 RESID 11 (N): N 119.007 119.007 116.472 2.535 RESID 11 (N): HA 5.141 5.141 5.088 0.053 RESID 11 (N): C 173.093 173.093 173.216 -0.123 RESID 11 (N): CA 50.709 50.709 50.887 -0.178 RESID 11 (N): CB 40.100 40.100 40.272 -0.172 RESID 11 (N): H 7.707 7.707 8.035 -0.328 RESID 12 (P): HA 4.283 4.283 4.096 0.187 RESID 12 (P): C 177.932 177.932 177.661 0.271 RESID 12 (P): CA 65.228 65.228 65.114 0.114 RESID 12 (P): CB 32.008 32.008 31.862 0.146 RESID 13 (D): N 116.410 116.410 116.939 -0.529 RESID 13 (D): HA 4.425 4.425 4.426 -0.001 RESID 13 (D): C 178.456 178.456 178.129 0.327 RESID 13 (D): CA 56.809 56.809 57.174 -0.365 RESID 13 (D): CB 39.939 39.939 40.737 -0.798 RESID 13 (D): H 8.218 8.218 8.249 -0.031 RESID 14 (V): N 120.053 120.053 119.884 0.169 RESID 14 (V): HA 3.782 3.782 3.797 -0.015 RESID 14 (V): C 177.045 177.045 177.878 -0.833 RESID 14 (V): CA 64.350 64.350 65.768 -1.418 RESID 14 (V): CB 31.761 31.761 31.155 0.606 RESID 14 (V): H 7.722 7.722 8.159 -0.437 RESID 15 (A): N 121.814 121.814 122.387 -0.573 RESID 15 (A): HA 3.922 3.922 3.791 0.131 RESID 15 (A): C 180.315 180.315 179.233 1.082 RESID 15 (A): CA 55.654 55.654 55.039 0.615 RESID 15 (A): CB 18.177 18.177 18.172 0.005 RESID 15 (A): H 8.245 8.245 7.462 0.783 RESID 16 (M): N 114.438 114.438 117.974 -3.536 RESID 16 (M): HA 4.234 4.234 4.469 -0.235 RESID 16 (M): C 178.930 178.930 178.829 0.101 RESID 16 (M): CA 58.011 58.011 58.478 -0.467 RESID 16 (M): CB 32.027 32.027 33.075 -1.048 RESID 16 (M): H 7.878 7.878 7.813 0.065 RESID 17 (A): N 123.280 123.280 123.431 -0.151 RESID 17 (A): HA 4.178 4.178 4.139 0.039 RESID 17 (A): C 179.091 179.091 179.373 -0.282 RESID 17 (A): CA 54.563 54.563 54.812 -0.249 RESID 17 (A): CB 18.391 18.391 18.081 0.310 RESID 17 (A): H 7.647 7.647 8.413 -0.766 RESID 18 (F): N 114.808 114.808 116.300 -1.492 RESID 18 (F): HA 4.118 4.118 4.249 -0.131 RESID 18 (F): C 175.169 175.169 176.347 -1.178 RESID 18 (F): CA 59.434 59.434 60.429 -0.995 RESID 18 (F): CB 39.043 39.043 38.697 0.346 RESID 18 (F): H 8.032 8.032 8.545 -0.513 RESID 19 (Q): N 114.221 114.221 116.857 -2.636 RESID 19 (Q): HA 4.067 4.067 4.338 -0.271 RESID 19 (Q): C 175.843 175.843 175.416 0.427 RESID 19 (Q): CA 56.147 56.147 55.452 0.695 RESID 19 (Q): CB 28.620 28.620 28.850 -0.230 RESID 19 (Q): H 7.414 7.414 7.533 -0.119 RESID 20 (N): N 119.994 119.994 119.552 0.442 RESID 20 (N): HA 4.883 4.883 5.213 -0.330 RESID 20 (N): C 174.726 174.726 174.002 0.724 RESID 20 (N): CA 50.601 50.601 50.013 0.588 RESID 20 (N): CB 39.257 39.257 39.270 -0.013 RESID 20 (N): H 7.497 7.497 7.835 -0.338 RESID 21 (P): HA 4.189 4.189 4.323 -0.134 RESID 21 (P): C 178.747 178.747 178.776 -0.029 RESID 21 (P): CA 65.046 65.046 65.602 -0.556 RESID 21 (P): CB 32.121 32.121 32.331 -0.210 RESID 22 (R): N 117.899 117.899 118.026 -0.127 RESID 22 (R): HA 4.093 4.093 3.999 0.094 RESID 22 (R): C 178.827 178.827 178.866 -0.039 RESID 22 (R): CA 58.986 58.986 58.947 0.039 RESID 22 (R): CB 30.431 30.431 29.041 1.390 RESID 22 (R): H 8.066 8.066 8.256 -0.190 RESID 23 (V): N 119.694 119.694 120.188 -0.494 RESID 23 (V): HA 3.384 3.384 3.545 -0.161 RESID 23 (V): C 177.319 177.319 177.278 0.041 RESID 23 (V): CA 65.748 65.748 66.370 -0.622 RESID 23 (V): CB 31.521 31.521 31.478 0.043 RESID 23 (V): H 7.199 7.199 7.818 -0.619 RESID 24 (Q): N 117.842 117.842 119.645 -1.803 RESID 24 (Q): HA 3.633 3.633 3.717 -0.084 RESID 24 (Q): C 177.902 177.902 178.096 -0.194 RESID 24 (Q): CA 59.669 59.669 59.267 0.402 RESID 24 (Q): CB 28.020 28.020 28.558 -0.538 RESID 24 (Q): H 7.790 7.790 8.375 -0.585 RESID 25 (A): N 119.267 119.267 120.482 -1.215 RESID 25 (A): HA 4.046 4.046 4.006 0.040 RESID 25 (A): C 179.854 179.854 178.721 1.133 RESID 25 (A): CA 55.046 55.046 54.634 0.412 RESID 25 (A): CB 17.824 17.824 18.233 -0.409 RESID 25 (A): H 7.808 7.808 8.317 -0.509 RESID 26 (A): N 120.738 120.738 122.236 -1.498 RESID 26 (A): HA 3.921 3.921 3.781 0.140 RESID 26 (A): C 179.988 179.988 179.835 0.153 RESID 26 (A): CA 55.199 55.199 54.579 0.620 RESID 26 (A): CB 18.171 18.171 18.221 -0.050 RESID 26 (A): H 7.500 7.500 7.629 -0.129 RESID 27 (L): N 118.511 118.511 119.905 -1.394 RESID 27 (L): HA 3.913 3.913 4.151 -0.238 RESID 27 (L): C 179.923 179.923 178.863 1.060 RESID 27 (L): CA 58.059 58.059 58.156 -0.097 RESID 27 (L): CB 40.928 40.928 41.715 -0.787 RESID 27 (L): H 8.324 8.324 8.398 -0.074 RESID 28 (M): N 118.681 118.681 118.403 0.278 RESID 28 (M): HA 4.144 4.144 4.032 0.112 RESID 28 (M): C 179.635 179.635 178.453 1.182 RESID 28 (M): CA 58.734 58.734 58.205 0.529 RESID 28 (M): CB 31.901 31.901 32.297 -0.396 RESID 28 (M): H 8.127 8.127 8.345 -0.218 RESID 29 (E): N 119.813 119.813 118.639 1.174 RESID 29 (E): HA 4.226 4.226 4.400 -0.174 RESID 29 (E): C 180.544 180.544 178.707 1.837 RESID 29 (E): CA 59.696 59.696 58.593 1.103 RESID 29 (E): CB 29.677 29.677 29.333 0.344 RESID 29 (E): H 8.302 8.302 8.099 0.203 RESID 30 (C): N 118.465 118.465 118.336 0.129 RESID 30 (C): HA 4.453 4.453 4.158 0.295 RESID 30 (C): C 175.357 175.357 175.925 -0.568 RESID 30 (C): CA 62.482 62.482 62.233 0.249 RESID 30 (C): CB 26.790 26.790 27.698 -0.908 RESID 30 (C): H 8.465 8.465 7.894 0.571 RESID 31 (S): N 114.366 114.366 113.939 0.427 RESID 31 (S): HA 4.174 4.174 4.182 -0.008 RESID 31 (S): C 175.371 175.371 176.173 -0.802 RESID 31 (S): CA 60.932 60.932 60.689 0.243 RESID 31 (S): CB 62.749 62.749 63.024 -0.275 RESID 31 (S): H 7.859 7.859 7.816 0.043 RESID 32 (E): N 119.996 119.996 120.811 -0.815 RESID 32 (E): HA 4.204 4.204 4.220 -0.016 RESID 32 (E): C 176.983 176.983 176.991 -0.008 RESID 32 (E): CA 57.972 57.972 58.234 -0.262 RESID 32 (E): CB 30.077 30.077 30.420 -0.343 RESID 32 (E): H 7.254 7.254 7.907 -0.653 RESID 33 (N): N 113.026 113.026 112.428 0.598 RESID 33 (N): HA 4.973 4.973 4.909 0.064 RESID 33 (N): C 173.504 173.504 173.288 0.216 RESID 33 (N): CA 50.736 50.736 52.559 -1.823 RESID 33 (N): CB 39.485 39.485 39.158 0.327 RESID 33 (N): H 7.370 7.370 7.603 -0.233 RESID 34 (P): HA 4.574 4.574 4.389 0.185 RESID 34 (P): C 178.270 178.270 177.319 0.951 RESID 34 (P): CA 64.827 64.827 64.939 -0.112 RESID 34 (P): CB 31.754 31.754 32.041 -0.287 RESID 35 (M): N 115.258 115.258 115.637 -0.379 RESID 35 (M): HA 4.330 4.330 4.217 0.113 RESID 35 (M): C 178.569 178.569 177.398 1.171 RESID 35 (M): CA 57.050 57.050 56.723 0.327 RESID 35 (M): CB 31.300 31.300 31.303 -0.003 RESID 35 (M): H 7.962 7.962 7.956 0.006 RESID 36 (N): N 117.357 117.357 119.978 -2.621 RESID 36 (N): HA 4.573 4.573 4.404 0.169 RESID 36 (N): C 176.470 176.470 177.677 -1.207 RESID 36 (N): CA 55.126 55.126 55.782 -0.656 RESID 36 (N): CB 38.442 38.442 37.378 1.064 RESID 36 (N): H 8.462 8.462 8.297 0.165 RESID 37 (I): N 121.622 121.622 121.622 0.000 RESID 37 (I): HA 4.110 4.110 3.878 0.232 RESID 37 (I): C 177.331 177.331 176.052 1.279 RESID 37 (I): CA 62.588 62.588 62.274 0.314 RESID 37 (I): CB 38.015 38.015 37.940 0.075 RESID 37 (I): H 7.820 7.820 7.317 0.503 RESID 38 (M): N 118.071 118.071 117.143 0.928 RESID 38 (M): HA 4.174 4.174 4.238 -0.064 RESID 38 (M): C 178.456 178.456 175.847 2.609 RESID 38 (M): CA 57.563 57.563 55.824 1.739 RESID 38 (M): CB 31.533 31.533 30.187 1.346 RESID 38 (M): H 7.479 7.479 7.655 -0.176 RESID 39 (K): N 117.427 117.427 117.384 0.043 RESID 39 (K): HA 3.947 3.947 4.228 -0.281 RESID 39 (K): C 177.456 177.456 177.747 -0.291 RESID 39 (K): CA 58.012 58.012 56.774 1.238 RESID 39 (K): CB 31.773 31.773 34.550 -2.777 RESID 39 (K): H 7.580 7.580 7.759 -0.179 RESID 40 (Y): N 116.049 116.049 119.551 -3.502 RESID 40 (Y): HA 4.530 4.530 4.467 0.063 RESID 40 (Y): C 175.635 175.635 177.950 -2.315 RESID 40 (Y): CA 58.398 58.398 58.238 0.160 RESID 40 (Y): CB 39.490 39.490 37.256 2.234 RESID 40 (Y): H 7.651 7.651 7.314 0.337 RESID 41 (Q): N 116.626 116.626 119.264 -2.638 RESID 41 (Q): HA 4.333 4.333 3.956 0.377 RESID 41 (Q): C 175.887 175.887 176.737 -0.850 RESID 41 (Q): CA 58.586 58.586 58.876 -0.290 RESID 41 (Q): CB 29.047 29.047 28.168 0.880 RESID 41 (Q): H 7.001 7.001 7.765 -0.764 RESID 42 (N): N 114.491 114.491 115.312 -0.821 RESID 42 (N): HA 4.862 4.862 4.645 0.217 RESID 42 (N): C 173.784 173.784 175.144 -1.360 RESID 42 (N): CA 52.532 52.532 53.882 -1.350 RESID 42 (N): CB 38.588 38.588 39.538 -0.950 RESID 42 (N): H 8.281 8.281 7.571 0.710 RESID 43 (D): N 122.981 122.981 121.679 1.302 RESID 43 (D): HA 4.755 4.755 4.602 0.153 RESID 43 (D): C 174.773 174.773 176.851 -2.078 RESID 43 (D): CA 52.607 52.607 54.229 -1.622 RESID 43 (D): CB 41.369 41.369 40.874 0.495 RESID 43 (D): H 7.960 7.960 7.997 -0.037 RESID 44 (K): N 125.893 125.893 126.853 -0.960 RESID 44 (K): HA 3.860 3.860 3.959 -0.099 RESID 44 (K): C 177.796 177.796 178.722 -0.926 RESID 44 (K): CA 59.796 59.796 59.669 0.127 RESID 44 (K): CB 32.536 32.536 32.417 0.119 RESID 44 (K): H 8.361 8.361 8.268 0.093 RESID 45 (E): N 116.698 116.698 118.854 -2.156 RESID 45 (E): HA 4.067 4.067 4.100 -0.033 RESID 45 (E): C 178.724 178.724 178.661 0.063 RESID 45 (E): CA 59.455 59.455 59.350 0.105 RESID 45 (E): CB 29.757 29.757 29.764 -0.007 RESID 45 (E): H 8.127 8.127 7.879 0.248 RESID 46 (V): N 117.476 117.476 119.569 -2.093 RESID 46 (V): HA 3.414 3.414 3.823 -0.409 RESID 46 (V): C 177.879 177.879 178.151 -0.272 RESID 46 (V): CA 66.430 66.430 66.077 0.353 RESID 46 (V): CB 32.028 32.028 31.437 0.591 RESID 46 (V): H 7.452 7.452 7.701 -0.249 RESID 47 (M): N 117.027 117.027 119.249 -2.222 RESID 47 (M): HA 4.479 4.479 4.142 0.337 RESID 47 (M): C 179.307 179.307 177.900 1.407 RESID 47 (M): CA 56.809 56.809 59.739 -2.930 RESID 47 (M): CB 30.371 30.371 32.175 -1.804 RESID 47 (M): H 8.542 8.542 8.675 -0.133 RESID 48 (D): N 119.811 119.811 120.841 -1.030 RESID 48 (D): HA 4.492 4.492 4.422 0.070 RESID 48 (D): C 179.136 179.136 179.126 0.010 RESID 48 (D): CA 57.571 57.571 57.633 -0.062 RESID 48 (D): CB 40.453 40.453 40.559 -0.106 RESID 48 (D): H 8.580 8.580 8.041 0.539 RESID 49 (V): N 118.816 118.816 120.238 -1.422 RESID 49 (V): HA 3.638 3.638 3.773 -0.135 RESID 49 (V): C 177.777 177.777 177.843 -0.066 RESID 49 (V): CA 66.457 66.457 66.172 0.285 RESID 49 (V): CB 31.066 31.066 31.806 -0.740 RESID 49 (V): H 7.319 7.319 7.523 -0.204 RESID 50 (F): N 120.305 120.305 119.584 0.721 RESID 50 (F): HA 4.136 4.136 4.200 -0.064 RESID 50 (F): C 178.505 178.505 178.094 0.411 RESID 50 (F): CA 61.540 61.540 62.488 -0.948 RESID 50 (F): CB 38.309 38.309 38.761 -0.452 RESID 50 (F): H 8.529 8.529 9.240 -0.711 RESID 51 (N): N 117.888 117.888 117.469 0.419 RESID 51 (N): HA 4.415 4.415 4.581 -0.166 RESID 51 (N): C 177.863 177.863 177.084 0.779 RESID 51 (N): CA 56.168 56.168 55.687 0.481 RESID 51 (N): CB 38.309 38.309 38.421 -0.112 RESID 51 (N): H 8.886 8.886 8.654 0.232 RESID 52 (K): N 120.120 120.120 120.991 -0.871 RESID 52 (K): HA 4.110 4.110 4.032 0.078 RESID 52 (K): C 179.002 179.002 178.432 0.570 RESID 52 (K): CA 58.974 58.974 59.210 -0.236 RESID 52 (K): CB 32.055 32.055 32.290 -0.235 RESID 52 (K): H 7.760 7.760 7.220 0.540 RESID 53 (I): N 117.988 117.988 120.158 -2.170 RESID 53 (I): HA 3.757 3.757 3.455 0.302 RESID 53 (I): C 177.686 177.686 177.730 -0.044 RESID 53 (I): CA 65.041 65.041 64.727 0.314 RESID 53 (I): CB 37.667 37.667 37.626 0.041 RESID 53 (I): H 8.400 8.400 8.517 -0.117 RESID 54 (S): N 114.267 114.267 114.026 0.241 RESID 54 (S): HA 4.050 4.050 4.238 -0.188 RESID 54 (S): C 175.690 175.690 176.288 -0.598 RESID 54 (S): CA 61.417 61.417 61.147 0.270 RESID 54 (S): CB 62.922 62.922 63.053 -0.131 RESID 54 (S): H 8.042 8.042 7.649 0.393 RESID 55 (Q): N 118.045 118.045 120.420 -2.375 RESID 55 (Q): HA 4.140 4.140 4.116 0.024 RESID 55 (Q): C 177.193 177.193 178.038 -0.845 RESID 55 (Q): CA 57.082 57.082 57.962 -0.880 RESID 55 (Q): CB 28.720 28.720 28.814 -0.094 RESID 55 (Q): H 7.415 7.415 7.600 -0.185 RESID 56 (L): N 118.492 118.492 117.606 0.886 RESID 56 (L): HA 4.033 4.033 4.118 -0.085 RESID 56 (L): C 176.578 176.578 176.689 -0.111 RESID 56 (L): CA 55.905 55.905 56.369 -0.464 RESID 56 (L): CB 42.549 42.549 42.413 0.136 RESID 56 (L): H 7.732 7.732 7.949 -0.217 RESID 57 (F): N 116.774 116.774 114.488 2.286 RESID 57 (F): HA 4.892 4.892 4.993 -0.101 RESID 57 (F): C 173.125 173.125 174.234 -1.109 RESID 57 (F): CA 55.211 55.211 53.394 1.817 RESID 57 (F): CB 39.023 39.023 37.876 1.147 RESID 57 (F): H 7.629 7.629 7.262 0.367 RESID 58 (P): HA 4.480 4.480 4.503 -0.023 RESID 58 (P): C 178.090 178.090 176.737 1.353 RESID 58 (P): CA 63.972 63.972 63.598 0.374 RESID 58 (P): CB 30.927 30.927 31.268 -0.341 RESID 59 (G): N 108.335 108.335 107.648 0.687 RESID 59 (G): C 174.930 174.930 173.341 1.589 RESID 59 (G): CA 45.384 45.384 45.474 -0.090 RESID 59 (G): H 8.411 8.411 7.840 0.571 RESID 60 (M): N 119.206 119.206 123.338 -4.132 RESID 60 (M): HA 4.467 4.467 4.510 -0.043 RESID 60 (M): C 176.320 176.320 176.367 -0.047 RESID 60 (M): CA 56.395 56.395 54.974 1.421 RESID 60 (M): CB 32.964 32.964 31.375 1.589 RESID 60 (M): H 8.053 8.053 8.341 -0.288 RESID 61 (T): N 111.041 111.041 119.729 -8.688 RESID 61 (T): HA 4.402 4.402 4.181 0.221 RESID 61 (T): C 173.976 173.976 175.727 -1.751 RESID 61 (T): CA 61.233 61.233 64.682 -3.449 RESID 61 (T): CB 70.120 70.120 69.274 0.846 RESID 61 (T): H 7.880 7.880 7.817 0.063 N HA C CA CB H RESID 3 (E): 0.224 -0.105 0.154 -0.452 0.910 -0.597 RESID 4 (V): 0.637 -0.217 -0.259 1.479 -0.213 -0.052 RESID 5 (I): -0.315 -0.030 -0.057 -0.691 -0.063 -0.093 RESID 6 (S): -1.221 -0.189 0.051 0.590 -0.166 -0.005 RESID 7 (K): -2.319 0.029 0.806 -0.461 -0.047 -0.395 RESID 8 (I): -0.477 -0.014 0.096 1.757 1.206 0.363 RESID 9 (M): -3.122 -0.015 0.037 -0.697 0.108 0.246 RESID 10 (E): -3.803 0.065 -1.097 -0.727 0.331 -0.614 RESID 11 (N): 2.535 0.053 -0.123 -0.178 -0.172 -0.328 RESID 12 (P): ----- 0.187 0.271 0.114 0.146 ----- RESID 13 (D): -0.529 -0.001 0.327 -0.365 -0.798 -0.031 RESID 14 (V): 0.169 -0.015 -0.833 -1.418 0.606 -0.437 RESID 15 (A): -0.573 0.131 1.082 0.615 0.005 0.783 RESID 16 (M): -3.536 -0.235 0.101 -0.467 -1.048 0.065 RESID 17 (A): -0.151 0.039 -0.282 -0.249 0.310 -0.766 RESID 18 (F): -1.492 -0.131 -1.178 -0.995 0.346 -0.513 RESID 19 (Q): -2.636 -0.271 0.427 0.695 -0.230 -0.119 RESID 20 (N): 0.442 -0.330 0.724 0.588 -0.013 -0.338 RESID 21 (P): ----- -0.134 -0.029 -0.556 -0.210 ----- RESID 22 (R): -0.127 0.094 -0.039 0.039 1.390 -0.190 RESID 23 (V): -0.494 -0.161 0.041 -0.622 0.043 -0.619 RESID 24 (Q): -1.803 -0.084 -0.194 0.402 -0.538 -0.585 RESID 25 (A): -1.215 0.040 1.133 0.412 -0.409 -0.509 RESID 26 (A): -1.498 0.140 0.153 0.620 -0.050 -0.129 RESID 27 (L): -1.394 -0.238 1.060 -0.097 -0.787 -0.074 RESID 28 (M): 0.278 0.112 1.182 0.529 -0.396 -0.218 RESID 29 (E): 1.174 -0.174 1.837 1.103 0.344 0.203 RESID 30 (C): 0.129 0.295 -0.568 0.249 -0.908 0.571 RESID 31 (S): 0.427 -0.008 -0.802 0.243 -0.275 0.043 RESID 32 (E): -0.815 -0.016 -0.008 -0.262 -0.343 -0.653 RESID 33 (N): 0.598 0.064 0.216 -1.823 0.327 -0.233 RESID 34 (P): ----- 0.185 0.951 -0.112 -0.287 ----- RESID 35 (M): -0.379 0.113 1.171 0.327 -0.003 0.006 RESID 36 (N): -2.621 0.169 -1.207 -0.656 1.064 0.165 RESID 37 (I): 0.000 0.232 1.279 0.314 0.075 0.503 RESID 38 (M): 0.928 -0.064 2.609 1.739 1.346 -0.176 RESID 39 (K): 0.043 -0.281 -0.291 1.238 -2.777 -0.179 RESID 40 (Y): -3.502 0.063 -2.315 0.160 2.234 0.337 RESID 41 (Q): -2.638 0.377 -0.850 -0.290 0.880 -0.764 RESID 42 (N): -0.821 0.217 -1.360 -1.350 -0.950 0.710 RESID 43 (D): 1.302 0.153 -2.078 -1.622 0.495 -0.037 RESID 44 (K): -0.960 -0.099 -0.926 0.127 0.119 0.093 RESID 45 (E): -2.156 -0.033 0.063 0.105 -0.007 0.248 RESID 46 (V): -2.093 -0.409 -0.272 0.353 0.591 -0.249 RESID 47 (M): -2.222 0.337 1.407 -2.930 -1.804 -0.133 RESID 48 (D): -1.030 0.070 0.010 -0.062 -0.106 0.539 RESID 49 (V): -1.422 -0.135 -0.066 0.285 -0.740 -0.204 RESID 50 (F): 0.721 -0.064 0.411 -0.948 -0.452 -0.711 RESID 51 (N): 0.419 -0.166 0.779 0.481 -0.112 0.232 RESID 52 (K): -0.871 0.078 0.570 -0.236 -0.235 0.540 RESID 53 (I): -2.170 0.302 -0.044 0.314 0.041 -0.117 RESID 54 (S): 0.241 -0.188 -0.598 0.270 -0.131 0.393 RESID 55 (Q): -2.375 0.024 -0.845 -0.880 -0.094 -0.185 RESID 56 (L): 0.886 -0.085 -0.111 -0.464 0.136 -0.217 RESID 57 (F): 2.286 -0.101 -1.109 1.817 1.147 0.367 RESID 58 (P): ----- -0.023 1.353 0.374 -0.341 ----- RESID 59 (G): 0.687 ----- 1.589 -0.090 ----- 0.571 RESID 60 (M): -4.132 -0.043 -0.047 1.421 1.589 -0.288 RESID 61 (T): -8.688 0.221 -1.751 -3.449 0.846 0.063 DATA CS_STAT_INFO N RMS: 2.201 ppm Count: 56 Average Difference: 1.032 +/- 1.961 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 59 Average Difference: 0.006 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 60 Average Difference: -0.056 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 60 Average Difference: 0.061 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.793 ppm Count: 59 Average Difference: -0.016 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 56 Average Difference: 0.066 +/- 0.390 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.490 -6.409 RESID 2 (E): HA 3.860 3.860 4.026 -0.166 RESID 2 (E): C 179.259 179.259 178.604 0.655 RESID 2 (E): CA 60.360 60.360 59.523 0.837 RESID 2 (E): CB 28.726 28.726 29.579 -0.853 RESID 2 (E): H 8.756 8.756 8.817 -0.061 RESID 3 (E): N 120.051 120.051 119.858 0.193 RESID 3 (E): HA 4.016 4.016 4.151 -0.135 RESID 3 (E): C 178.863 178.863 179.019 -0.156 RESID 3 (E): CA 59.006 59.006 59.237 -0.231 RESID 3 (E): CB 30.365 30.365 29.531 0.834 RESID 3 (E): H 7.722 7.722 8.448 -0.726 RESID 4 (V): N 120.223 120.223 119.231 0.992 RESID 4 (V): HA 3.509 3.509 3.753 -0.244 RESID 4 (V): C 177.687 177.687 178.394 -0.707 RESID 4 (V): CA 66.667 66.667 65.191 1.476 RESID 4 (V): CB 31.541 31.541 31.939 -0.398 RESID 4 (V): H 7.815 7.815 7.851 -0.036 RESID 5 (I): N 118.475 118.475 119.585 -1.110 RESID 5 (I): HA 3.500 3.500 3.551 -0.051 RESID 5 (I): C 177.638 177.638 177.500 0.138 RESID 5 (I): CA 64.361 64.361 64.920 -0.559 RESID 5 (I): CB 37.136 37.136 37.243 -0.107 RESID 5 (I): H 8.293 8.293 8.523 -0.230 RESID 6 (S): N 113.327 113.327 114.510 -1.183 RESID 6 (S): HA 4.034 4.034 4.200 -0.166 RESID 6 (S): C 176.398 176.398 176.529 -0.131 RESID 6 (S): CA 61.781 61.781 61.251 0.530 RESID 6 (S): CB 62.770 62.770 63.010 -0.240 RESID 6 (S): H 7.740 7.740 7.742 -0.002 RESID 7 (K): N 119.755 119.755 122.507 -2.752 RESID 7 (K): HA 4.143 4.143 4.177 -0.034 RESID 7 (K): C 179.622 179.622 178.862 0.760 RESID 7 (K): CA 58.006 58.006 58.677 -0.671 RESID 7 (K): CB 31.742 31.742 31.878 -0.136 RESID 7 (K): H 7.523 7.523 8.097 -0.574 RESID 8 (I): N 119.544 119.544 120.142 -0.598 RESID 8 (I): HA 3.643 3.643 3.826 -0.183 RESID 8 (I): C 177.510 177.510 177.402 0.108 RESID 8 (I): CA 65.180 65.180 63.169 2.011 RESID 8 (I): CB 37.461 37.461 36.151 1.310 RESID 8 (I): H 8.132 8.132 7.780 0.352 RESID 9 (M): N 114.616 114.616 117.338 -2.722 RESID 9 (M): HA 4.104 4.104 4.145 -0.041 RESID 9 (M): C 177.018 177.018 177.195 -0.177 RESID 9 (M): CA 56.601 56.601 58.037 -1.436 RESID 9 (M): CB 31.479 31.479 31.818 -0.339 RESID 9 (M): H 7.835 7.835 7.496 0.339 RESID 10 (E): N 116.206 116.206 118.656 -2.450 RESID 10 (E): HA 4.152 4.152 4.039 0.113 RESID 10 (E): C 176.263 176.263 177.163 -0.900 RESID 10 (E): CA 57.083 57.083 57.685 -0.602 RESID 10 (E): CB 30.010 30.010 29.593 0.417 RESID 10 (E): H 7.318 7.318 7.781 -0.463 RESID 11 (N): N 119.007 119.007 117.310 1.697 RESID 11 (N): HA 5.141 5.141 5.083 0.058 RESID 11 (N): C 173.093 173.093 173.278 -0.185 RESID 11 (N): CA 50.709 50.709 50.182 0.527 RESID 11 (N): CB 40.100 40.100 40.007 0.093 RESID 11 (N): H 7.707 7.707 7.745 -0.038 RESID 12 (P): HA 4.283 4.283 4.128 0.155 RESID 12 (P): C 177.932 177.932 177.543 0.389 RESID 12 (P): CA 65.228 65.228 64.959 0.269 RESID 12 (P): CB 32.008 32.008 31.630 0.378 RESID 13 (D): N 116.410 116.410 117.760 -1.350 RESID 13 (D): HA 4.425 4.425 4.493 -0.068 RESID 13 (D): C 178.456 178.456 178.526 -0.070 RESID 13 (D): CA 56.809 56.809 57.221 -0.412 RESID 13 (D): CB 39.939 39.939 40.797 -0.858 RESID 13 (D): H 8.218 8.218 8.538 -0.320 RESID 14 (V): N 120.053 120.053 120.309 -0.256 RESID 14 (V): HA 3.782 3.782 3.749 0.033 RESID 14 (V): C 177.045 177.045 177.621 -0.576 RESID 14 (V): CA 64.350 64.350 65.491 -1.141 RESID 14 (V): CB 31.761 31.761 31.652 0.109 RESID 14 (V): H 7.722 7.722 7.994 -0.272 RESID 15 (A): N 121.814 121.814 122.768 -0.954 RESID 15 (A): HA 3.922 3.922 3.792 0.130 RESID 15 (A): C 180.315 180.315 179.214 1.101 RESID 15 (A): CA 55.654 55.654 55.222 0.432 RESID 15 (A): CB 18.177 18.177 18.271 -0.094 RESID 15 (A): H 8.245 8.245 7.479 0.766 RESID 16 (M): N 114.438 114.438 115.956 -1.518 RESID 16 (M): HA 4.234 4.234 4.365 -0.131 RESID 16 (M): C 178.930 178.930 178.948 -0.018 RESID 16 (M): CA 58.011 58.011 56.994 1.017 RESID 16 (M): CB 32.027 32.027 32.262 -0.235 RESID 16 (M): H 7.878 7.878 7.789 0.089 RESID 17 (A): N 123.280 123.280 123.719 -0.439 RESID 17 (A): HA 4.178 4.178 4.192 -0.014 RESID 17 (A): C 179.091 179.091 179.696 -0.605 RESID 17 (A): CA 54.563 54.563 54.978 -0.415 RESID 17 (A): CB 18.391 18.391 18.053 0.338 RESID 17 (A): H 7.647 7.647 8.024 -0.377 RESID 18 (F): N 114.808 114.808 116.150 -1.342 RESID 18 (F): HA 4.118 4.118 4.215 -0.097 RESID 18 (F): C 175.169 175.169 176.572 -1.403 RESID 18 (F): CA 59.434 59.434 60.278 -0.844 RESID 18 (F): CB 39.043 39.043 38.619 0.424 RESID 18 (F): H 8.032 8.032 8.526 -0.494 RESID 19 (Q): N 114.221 114.221 117.042 -2.821 RESID 19 (Q): HA 4.067 4.067 4.327 -0.260 RESID 19 (Q): C 175.843 175.843 175.612 0.231 RESID 19 (Q): CA 56.147 56.147 56.041 0.106 RESID 19 (Q): CB 28.620 28.620 28.925 -0.305 RESID 19 (Q): H 7.414 7.414 7.516 -0.102 RESID 20 (N): N 119.994 119.994 119.472 0.522 RESID 20 (N): HA 4.883 4.883 5.204 -0.321 RESID 20 (N): C 174.726 174.726 173.997 0.729 RESID 20 (N): CA 50.601 50.601 50.240 0.361 RESID 20 (N): CB 39.257 39.257 40.108 -0.852 RESID 20 (N): H 7.497 7.497 7.953 -0.456 RESID 21 (P): HA 4.189 4.189 4.406 -0.217 RESID 21 (P): C 178.747 178.747 178.537 0.210 RESID 21 (P): CA 65.046 65.046 65.690 -0.644 RESID 21 (P): CB 32.121 32.121 32.303 -0.182 RESID 22 (R): N 117.899 117.899 118.986 -1.087 RESID 22 (R): HA 4.093 4.093 4.135 -0.042 RESID 22 (R): C 178.827 178.827 178.454 0.373 RESID 22 (R): CA 58.986 58.986 58.813 0.173 RESID 22 (R): CB 30.431 30.431 29.223 1.208 RESID 22 (R): H 8.066 8.066 8.673 -0.607 RESID 23 (V): N 119.694 119.694 119.670 0.024 RESID 23 (V): HA 3.384 3.384 3.681 -0.297 RESID 23 (V): C 177.319 177.319 177.773 -0.454 RESID 23 (V): CA 65.748 65.748 66.217 -0.469 RESID 23 (V): CB 31.521 31.521 31.016 0.505 RESID 23 (V): H 7.199 7.199 7.470 -0.271 RESID 24 (Q): N 117.842 117.842 119.889 -2.047 RESID 24 (Q): HA 3.633 3.633 3.741 -0.108 RESID 24 (Q): C 177.902 177.902 178.055 -0.153 RESID 24 (Q): CA 59.669 59.669 58.792 0.877 RESID 24 (Q): CB 28.020 28.020 28.030 -0.010 RESID 24 (Q): H 7.790 7.790 8.169 -0.379 RESID 25 (A): N 119.267 119.267 120.856 -1.589 RESID 25 (A): HA 4.046 4.046 4.007 0.039 RESID 25 (A): C 179.854 179.854 178.774 1.080 RESID 25 (A): CA 55.046 55.046 55.142 -0.096 RESID 25 (A): CB 17.824 17.824 18.221 -0.397 RESID 25 (A): H 7.808 7.808 8.036 -0.228 RESID 26 (A): N 120.738 120.738 121.934 -1.196 RESID 26 (A): HA 3.921 3.921 3.620 0.301 RESID 26 (A): C 179.988 179.988 179.838 0.150 RESID 26 (A): CA 55.199 55.199 54.447 0.752 RESID 26 (A): CB 18.171 18.171 17.863 0.308 RESID 26 (A): H 7.500 7.500 7.081 0.419 RESID 27 (L): N 118.511 118.511 119.049 -0.538 RESID 27 (L): HA 3.913 3.913 3.999 -0.086 RESID 27 (L): C 179.923 179.923 179.016 0.907 RESID 27 (L): CA 58.059 58.059 57.558 0.501 RESID 27 (L): CB 40.928 40.928 41.761 -0.833 RESID 27 (L): H 8.324 8.324 8.430 -0.106 RESID 28 (M): N 118.681 118.681 118.854 -0.173 RESID 28 (M): HA 4.144 4.144 4.087 0.057 RESID 28 (M): C 179.635 179.635 178.327 1.308 RESID 28 (M): CA 58.734 58.734 57.680 1.054 RESID 28 (M): CB 31.901 31.901 32.458 -0.557 RESID 28 (M): H 8.127 8.127 8.376 -0.249 RESID 29 (E): N 119.813 119.813 119.242 0.571 RESID 29 (E): HA 4.226 4.226 4.197 0.029 RESID 29 (E): C 180.544 180.544 178.959 1.585 RESID 29 (E): CA 59.696 59.696 59.099 0.597 RESID 29 (E): CB 29.677 29.677 29.392 0.285 RESID 29 (E): H 8.302 8.302 8.331 -0.029 RESID 30 (C): N 118.465 118.465 118.006 0.459 RESID 30 (C): HA 4.453 4.453 4.104 0.349 RESID 30 (C): C 175.357 175.357 175.467 -0.110 RESID 30 (C): CA 62.482 62.482 62.124 0.358 RESID 30 (C): CB 26.790 26.790 27.555 -0.765 RESID 30 (C): H 8.465 8.465 8.128 0.337 RESID 31 (S): N 114.366 114.366 114.307 0.059 RESID 31 (S): HA 4.174 4.174 4.124 0.050 RESID 31 (S): C 175.371 175.371 176.058 -0.687 RESID 31 (S): CA 60.932 60.932 61.266 -0.334 RESID 31 (S): CB 62.749 62.749 62.973 -0.224 RESID 31 (S): H 7.859 7.859 7.524 0.335 RESID 32 (E): N 119.996 119.996 120.070 -0.074 RESID 32 (E): HA 4.204 4.204 4.182 0.022 RESID 32 (E): C 176.983 176.983 176.493 0.490 RESID 32 (E): CA 57.972 57.972 58.365 -0.393 RESID 32 (E): CB 30.077 30.077 30.293 -0.216 RESID 32 (E): H 7.254 7.254 8.330 -1.076 RESID 33 (N): N 113.026 113.026 110.617 2.409 RESID 33 (N): HA 4.973 4.973 4.902 0.071 RESID 33 (N): C 173.504 173.504 172.932 0.572 RESID 33 (N): CA 50.736 50.736 52.055 -1.319 RESID 33 (N): CB 39.485 39.485 37.064 2.421 RESID 33 (N): H 7.370 7.370 7.630 -0.260 RESID 34 (P): HA 4.574 4.574 4.235 0.339 RESID 34 (P): C 178.270 178.270 177.438 0.832 RESID 34 (P): CA 64.827 64.827 64.836 -0.009 RESID 34 (P): CB 31.754 31.754 31.840 -0.086 RESID 35 (M): N 115.258 115.258 116.215 -0.957 RESID 35 (M): HA 4.330 4.330 4.366 -0.036 RESID 35 (M): C 178.569 178.569 177.628 0.941 RESID 35 (M): CA 57.050 57.050 57.685 -0.635 RESID 35 (M): CB 31.300 31.300 31.830 -0.530 RESID 35 (M): H 7.962 7.962 7.932 0.030 RESID 36 (N): N 117.357 117.357 119.467 -2.110 RESID 36 (N): HA 4.573 4.573 4.486 0.087 RESID 36 (N): C 176.470 176.470 177.341 -0.871 RESID 36 (N): CA 55.126 55.126 56.173 -1.047 RESID 36 (N): CB 38.442 38.442 38.301 0.141 RESID 36 (N): H 8.462 8.462 8.560 -0.098 RESID 37 (I): N 121.622 121.622 122.037 -0.415 RESID 37 (I): HA 4.110 4.110 3.752 0.358 RESID 37 (I): C 177.331 177.331 176.677 0.654 RESID 37 (I): CA 62.588 62.588 63.033 -0.445 RESID 37 (I): CB 38.015 38.015 37.707 0.308 RESID 37 (I): H 7.820 7.820 7.338 0.482 RESID 38 (M): N 118.071 118.071 116.410 1.661 RESID 38 (M): HA 4.174 4.174 4.032 0.142 RESID 38 (M): C 178.456 178.456 177.944 0.512 RESID 38 (M): CA 57.563 57.563 58.449 -0.886 RESID 38 (M): CB 31.533 31.533 32.028 -0.495 RESID 38 (M): H 7.479 7.479 7.422 0.057 RESID 39 (K): N 117.427 117.427 118.482 -1.055 RESID 39 (K): HA 3.947 3.947 4.071 -0.124 RESID 39 (K): C 177.456 177.456 178.813 -1.357 RESID 39 (K): CA 58.012 58.012 58.449 -0.437 RESID 39 (K): CB 31.773 31.773 32.452 -0.679 RESID 39 (K): H 7.580 7.580 7.893 -0.313 RESID 40 (Y): N 116.049 116.049 117.200 -1.151 RESID 40 (Y): HA 4.530 4.530 4.534 -0.004 RESID 40 (Y): C 175.635 175.635 178.206 -2.571 RESID 40 (Y): CA 58.398 58.398 58.797 -0.399 RESID 40 (Y): CB 39.490 39.490 36.757 2.733 RESID 40 (Y): H 7.651 7.651 7.613 0.038 RESID 41 (Q): N 116.626 116.626 120.285 -3.659 RESID 41 (Q): HA 4.333 4.333 4.000 0.333 RESID 41 (Q): C 175.887 175.887 176.622 -0.735 RESID 41 (Q): CA 58.586 58.586 58.221 0.365 RESID 41 (Q): CB 29.047 29.047 27.353 1.694 RESID 41 (Q): H 7.001 7.001 7.783 -0.782 RESID 42 (N): N 114.491 114.491 114.765 -0.274 RESID 42 (N): HA 4.862 4.862 4.588 0.274 RESID 42 (N): C 173.784 173.784 175.909 -2.125 RESID 42 (N): CA 52.532 52.532 53.606 -1.074 RESID 42 (N): CB 38.588 38.588 38.452 0.136 RESID 42 (N): H 8.281 8.281 7.658 0.623 RESID 43 (D): N 122.981 122.981 121.940 1.041 RESID 43 (D): HA 4.755 4.755 4.739 0.016 RESID 43 (D): C 174.773 174.773 176.156 -1.383 RESID 43 (D): CA 52.607 52.607 52.827 -0.220 RESID 43 (D): CB 41.369 41.369 40.691 0.678 RESID 43 (D): H 7.960 7.960 8.181 -0.221 RESID 44 (K): N 125.893 125.893 126.735 -0.842 RESID 44 (K): HA 3.860 3.860 3.886 -0.026 RESID 44 (K): C 177.796 177.796 178.168 -0.372 RESID 44 (K): CA 59.796 59.796 59.495 0.302 RESID 44 (K): CB 32.536 32.536 32.574 -0.038 RESID 44 (K): H 8.361 8.361 7.923 0.438 RESID 45 (E): N 116.698 116.698 118.869 -2.171 RESID 45 (E): HA 4.067 4.067 4.124 -0.057 RESID 45 (E): C 178.724 178.724 178.817 -0.093 RESID 45 (E): CA 59.455 59.455 59.344 0.111 RESID 45 (E): CB 29.757 29.757 29.176 0.581 RESID 45 (E): H 8.127 8.127 7.900 0.227 RESID 46 (V): N 117.476 117.476 120.189 -2.713 RESID 46 (V): HA 3.414 3.414 3.708 -0.294 RESID 46 (V): C 177.879 177.879 178.318 -0.439 RESID 46 (V): CA 66.430 66.430 66.419 0.011 RESID 46 (V): CB 32.028 32.028 31.396 0.632 RESID 46 (V): H 7.452 7.452 7.836 -0.384 RESID 47 (M): N 117.027 117.027 118.853 -1.826 RESID 47 (M): HA 4.479 4.479 4.155 0.324 RESID 47 (M): C 179.307 179.307 178.804 0.503 RESID 47 (M): CA 56.809 56.809 58.114 -1.305 RESID 47 (M): CB 30.371 30.371 30.945 -0.574 RESID 47 (M): H 8.542 8.542 8.116 0.426 RESID 48 (D): N 119.811 119.811 120.691 -0.880 RESID 48 (D): HA 4.492 4.492 4.426 0.066 RESID 48 (D): C 179.136 179.136 179.150 -0.014 RESID 48 (D): CA 57.571 57.571 57.724 -0.153 RESID 48 (D): CB 40.453 40.453 40.594 -0.141 RESID 48 (D): H 8.580 8.580 8.062 0.518 RESID 49 (V): N 118.816 118.816 120.213 -1.397 RESID 49 (V): HA 3.638 3.638 3.807 -0.169 RESID 49 (V): C 177.777 177.777 177.154 0.623 RESID 49 (V): CA 66.457 66.457 65.110 1.347 RESID 49 (V): CB 31.066 31.066 32.081 -1.016 RESID 49 (V): H 7.319 7.319 7.590 -0.271 RESID 50 (F): N 120.305 120.305 119.820 0.485 RESID 50 (F): HA 4.136 4.136 4.233 -0.097 RESID 50 (F): C 178.505 178.505 177.314 1.191 RESID 50 (F): CA 61.540 61.540 62.212 -0.672 RESID 50 (F): CB 38.309 38.309 39.154 -0.845 RESID 50 (F): H 8.529 8.529 8.967 -0.438 RESID 51 (N): N 117.888 117.888 117.522 0.366 RESID 51 (N): HA 4.415 4.415 4.494 -0.079 RESID 51 (N): C 177.863 177.863 176.936 0.927 RESID 51 (N): CA 56.168 56.168 56.121 0.047 RESID 51 (N): CB 38.309 38.309 38.591 -0.282 RESID 51 (N): H 8.886 8.886 8.658 0.228 RESID 52 (K): N 120.120 120.120 122.051 -1.931 RESID 52 (K): HA 4.110 4.110 4.210 -0.100 RESID 52 (K): C 179.002 179.002 178.479 0.523 RESID 52 (K): CA 58.974 58.974 59.292 -0.318 RESID 52 (K): CB 32.055 32.055 32.706 -0.651 RESID 52 (K): H 7.760 7.760 7.520 0.240 RESID 53 (I): N 117.988 117.988 119.263 -1.275 RESID 53 (I): HA 3.757 3.757 3.463 0.294 RESID 53 (I): C 177.686 177.686 176.695 0.991 RESID 53 (I): CA 65.041 65.041 63.816 1.225 RESID 53 (I): CB 37.667 37.667 36.595 1.072 RESID 53 (I): H 8.400 8.400 8.128 0.272 RESID 54 (S): N 114.267 114.267 112.524 1.743 RESID 54 (S): HA 4.050 4.050 4.241 -0.191 RESID 54 (S): C 175.690 175.690 175.775 -0.085 RESID 54 (S): CA 61.417 61.417 60.237 1.180 RESID 54 (S): CB 62.922 62.922 63.849 -0.927 RESID 54 (S): H 8.042 8.042 7.661 0.381 RESID 55 (Q): N 118.045 118.045 120.175 -2.130 RESID 55 (Q): HA 4.140 4.140 4.238 -0.098 RESID 55 (Q): C 177.193 177.193 178.157 -0.964 RESID 55 (Q): CA 57.082 57.082 58.295 -1.213 RESID 55 (Q): CB 28.720 28.720 29.352 -0.632 RESID 55 (Q): H 7.415 7.415 7.556 -0.141 RESID 56 (L): N 118.492 118.492 119.222 -0.730 RESID 56 (L): HA 4.033 4.033 4.157 -0.124 RESID 56 (L): C 176.578 176.578 175.981 0.597 RESID 56 (L): CA 55.905 55.905 56.323 -0.418 RESID 56 (L): CB 42.549 42.549 42.484 0.065 RESID 56 (L): H 7.732 7.732 8.104 -0.372 RESID 57 (F): N 116.774 116.774 116.073 0.701 RESID 57 (F): HA 4.892 4.892 4.881 0.011 RESID 57 (F): C 173.125 173.125 175.020 -1.895 RESID 57 (F): CA 55.211 55.211 54.089 1.122 RESID 57 (F): CB 39.023 39.023 38.675 0.348 RESID 57 (F): H 7.629 7.629 7.955 -0.326 RESID 58 (P): HA 4.480 4.480 4.559 -0.079 RESID 58 (P): C 178.090 178.090 177.152 0.938 RESID 58 (P): CA 63.972 63.972 62.727 1.246 RESID 58 (P): CB 30.927 30.927 30.693 0.234 RESID 59 (G): N 108.335 108.335 108.451 -0.116 RESID 59 (G): C 174.930 174.930 174.703 0.227 RESID 59 (G): CA 45.384 45.384 45.486 -0.102 RESID 59 (G): H 8.411 8.411 7.766 0.645 RESID 60 (M): N 119.206 119.206 118.368 0.838 RESID 60 (M): HA 4.467 4.467 4.279 0.188 RESID 60 (M): C 176.320 176.320 176.530 -0.210 RESID 60 (M): CA 56.395 56.395 56.941 -0.546 RESID 60 (M): CB 32.964 32.964 32.628 0.336 RESID 60 (M): H 8.053 8.053 8.094 -0.041 RESID 61 (T): N 111.041 111.041 113.450 -2.409 RESID 61 (T): HA 4.402 4.402 4.263 0.139 RESID 61 (T): C 173.976 173.976 175.788 -1.812 RESID 61 (T): CA 61.233 61.233 62.139 -0.906 RESID 61 (T): CB 70.120 70.120 69.242 0.878 RESID 61 (T): H 7.880 7.880 7.631 0.249 N HA C CA CB H RESID 3 (E): 0.193 -0.135 -0.156 -0.231 0.834 -0.726 RESID 4 (V): 0.992 -0.244 -0.707 1.476 -0.398 -0.036 RESID 5 (I): -1.110 -0.051 0.138 -0.559 -0.107 -0.230 RESID 6 (S): -1.183 -0.166 -0.131 0.530 -0.240 -0.002 RESID 7 (K): -2.752 -0.034 0.760 -0.671 -0.136 -0.574 RESID 8 (I): -0.598 -0.183 0.108 2.011 1.310 0.352 RESID 9 (M): -2.722 -0.041 -0.177 -1.436 -0.339 0.339 RESID 10 (E): -2.450 0.113 -0.900 -0.602 0.417 -0.463 RESID 11 (N): 1.697 0.058 -0.185 0.527 0.093 -0.038 RESID 12 (P): ----- 0.155 0.389 0.269 0.378 ----- RESID 13 (D): -1.350 -0.068 -0.070 -0.412 -0.858 -0.320 RESID 14 (V): -0.256 0.033 -0.576 -1.141 0.109 -0.272 RESID 15 (A): -0.954 0.130 1.101 0.432 -0.094 0.766 RESID 16 (M): -1.518 -0.131 -0.018 1.017 -0.235 0.089 RESID 17 (A): -0.439 -0.014 -0.605 -0.415 0.338 -0.377 RESID 18 (F): -1.342 -0.097 -1.403 -0.844 0.424 -0.494 RESID 19 (Q): -2.821 -0.260 0.231 0.106 -0.305 -0.102 RESID 20 (N): 0.522 -0.321 0.729 0.361 -0.852 -0.456 RESID 21 (P): ----- -0.217 0.210 -0.644 -0.182 ----- RESID 22 (R): -1.087 -0.042 0.373 0.173 1.208 -0.607 RESID 23 (V): 0.024 -0.297 -0.454 -0.469 0.505 -0.271 RESID 24 (Q): -2.047 -0.108 -0.153 0.877 -0.010 -0.379 RESID 25 (A): -1.589 0.039 1.080 -0.096 -0.397 -0.228 RESID 26 (A): -1.196 0.301 0.150 0.752 0.308 0.419 RESID 27 (L): -0.538 -0.086 0.907 0.501 -0.833 -0.106 RESID 28 (M): -0.173 0.057 1.308 1.054 -0.557 -0.249 RESID 29 (E): 0.571 0.029 1.585 0.597 0.285 -0.029 RESID 30 (C): 0.459 0.349 -0.110 0.358 -0.765 0.337 RESID 31 (S): 0.059 0.050 -0.687 -0.334 -0.224 0.335 RESID 32 (E): -0.074 0.022 0.490 -0.393 -0.216 -1.076 RESID 33 (N): 2.409 0.071 0.572 -1.319 2.421 -0.260 RESID 34 (P): ----- 0.339 0.832 -0.009 -0.086 ----- RESID 35 (M): -0.957 -0.036 0.941 -0.635 -0.530 0.030 RESID 36 (N): -2.110 0.087 -0.871 -1.047 0.141 -0.098 RESID 37 (I): -0.415 0.358 0.654 -0.445 0.308 0.482 RESID 38 (M): 1.661 0.142 0.512 -0.886 -0.495 0.057 RESID 39 (K): -1.055 -0.124 -1.357 -0.437 -0.679 -0.313 RESID 40 (Y): -1.151 -0.004 -2.571 -0.399 2.733 0.038 RESID 41 (Q): -3.659 0.333 -0.735 0.365 1.694 -0.782 RESID 42 (N): -0.274 0.274 -2.125 -1.074 0.136 0.623 RESID 43 (D): 1.041 0.016 -1.383 -0.220 0.678 -0.221 RESID 44 (K): -0.842 -0.026 -0.372 0.302 -0.038 0.438 RESID 45 (E): -2.171 -0.057 -0.093 0.111 0.581 0.227 RESID 46 (V): -2.713 -0.294 -0.439 0.011 0.632 -0.384 RESID 47 (M): -1.826 0.324 0.503 -1.305 -0.574 0.426 RESID 48 (D): -0.880 0.066 -0.014 -0.153 -0.141 0.518 RESID 49 (V): -1.397 -0.169 0.623 1.347 -1.016 -0.271 RESID 50 (F): 0.485 -0.097 1.191 -0.672 -0.845 -0.438 RESID 51 (N): 0.366 -0.079 0.927 0.047 -0.282 0.228 RESID 52 (K): -1.931 -0.100 0.523 -0.318 -0.651 0.240 RESID 53 (I): -1.275 0.294 0.991 1.225 1.072 0.272 RESID 54 (S): 1.743 -0.191 -0.085 1.180 -0.927 0.381 RESID 55 (Q): -2.130 -0.098 -0.964 -1.213 -0.632 -0.141 RESID 56 (L): -0.730 -0.124 0.597 -0.418 0.065 -0.372 RESID 57 (F): 0.701 0.011 -1.895 1.122 0.348 -0.326 RESID 58 (P): ----- -0.079 0.938 1.246 0.234 ----- RESID 59 (G): -0.116 ----- 0.227 -0.102 ----- 0.645 RESID 60 (M): 0.838 0.188 -0.210 -0.546 0.336 -0.041 RESID 61 (T): -2.409 0.139 -1.812 -0.906 0.878 0.249 DATA CS_STAT_INFO N RMS: 1.718 ppm Count: 56 Average Difference: 0.837 +/- 1.513 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 59 Average Difference: 0.003 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 60 Average Difference: 0.017 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 0.788 ppm Count: 60 Average Difference: 0.025 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.760 ppm Count: 59 Average Difference: -0.067 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 56 Average Difference: 0.058 +/- 0.392 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 115.081 115.081 121.152 -6.071 RESID 2 (E): HA 3.860 3.860 3.993 -0.133 RESID 2 (E): C 179.259 179.259 178.212 1.047 RESID 2 (E): CA 60.360 60.360 59.429 0.931 RESID 2 (E): CB 28.726 28.726 29.245 -0.519 RESID 2 (E): H 8.756 8.756 9.047 -0.291 RESID 3 (E): N 120.051 120.051 119.652 0.399 RESID 3 (E): HA 4.016 4.016 4.096 -0.080 RESID 3 (E): C 178.863 178.863 178.731 0.132 RESID 3 (E): CA 59.006 59.006 59.060 -0.054 RESID 3 (E): CB 30.365 30.365 29.090 1.275 RESID 3 (E): H 7.722 7.722 8.480 -0.758 RESID 4 (V): N 120.223 120.223 119.524 0.699 RESID 4 (V): HA 3.509 3.509 3.602 -0.093 RESID 4 (V): C 177.687 177.687 177.804 -0.117 RESID 4 (V): CA 66.667 66.667 66.130 0.537 RESID 4 (V): CB 31.541 31.541 31.149 0.392 RESID 4 (V): H 7.815 7.815 7.843 -0.028 RESID 5 (I): N 118.475 118.475 117.689 0.786 RESID 5 (I): HA 3.500 3.500 3.697 -0.197 RESID 5 (I): C 177.638 177.638 178.242 -0.604 RESID 5 (I): CA 64.361 64.361 64.533 -0.172 RESID 5 (I): CB 37.136 37.136 36.318 0.818 RESID 5 (I): H 8.293 8.293 8.136 0.157 RESID 6 (S): N 113.327 113.327 114.309 -0.982 RESID 6 (S): HA 4.034 4.034 4.239 -0.205 RESID 6 (S): C 176.398 176.398 176.313 0.085 RESID 6 (S): CA 61.781 61.781 61.397 0.384 RESID 6 (S): CB 62.770 62.770 62.876 -0.106 RESID 6 (S): H 7.740 7.740 8.017 -0.277 RESID 7 (K): N 119.755 119.755 121.813 -2.058 RESID 7 (K): HA 4.143 4.143 4.113 0.030 RESID 7 (K): C 179.622 179.622 178.893 0.729 RESID 7 (K): CA 58.006 58.006 58.492 -0.486 RESID 7 (K): CB 31.742 31.742 31.818 -0.076 RESID 7 (K): H 7.523 7.523 7.845 -0.322 RESID 8 (I): N 119.544 119.544 120.803 -1.259 RESID 8 (I): HA 3.643 3.643 3.695 -0.052 RESID 8 (I): C 177.510 177.510 177.446 0.064 RESID 8 (I): CA 65.180 65.180 63.480 1.700 RESID 8 (I): CB 37.461 37.461 36.332 1.129 RESID 8 (I): H 8.132 8.132 7.618 0.514 RESID 9 (M): N 114.616 114.616 116.564 -1.948 RESID 9 (M): HA 4.104 4.104 4.110 -0.006 RESID 9 (M): C 177.018 177.018 177.402 -0.384 RESID 9 (M): CA 56.601 56.601 56.487 0.114 RESID 9 (M): CB 31.479 31.479 30.758 0.721 RESID 9 (M): H 7.835 7.835 7.668 0.167 RESID 10 (E): N 116.206 116.206 119.324 -3.118 RESID 10 (E): HA 4.152 4.152 4.074 0.078 RESID 10 (E): C 176.263 176.263 177.036 -0.773 RESID 10 (E): CA 57.083 57.083 57.764 -0.681 RESID 10 (E): CB 30.010 30.010 29.826 0.184 RESID 10 (E): H 7.318 7.318 7.863 -0.545 RESID 11 (N): N 119.007 119.007 116.706 2.301 RESID 11 (N): HA 5.141 5.141 5.101 0.040 RESID 11 (N): C 173.093 173.093 173.299 -0.206 RESID 11 (N): CA 50.709 50.709 50.712 -0.003 RESID 11 (N): CB 40.100 40.100 40.232 -0.132 RESID 11 (N): H 7.707 7.707 7.987 -0.280 RESID 12 (P): HA 4.283 4.283 4.079 0.204 RESID 12 (P): C 177.932 177.932 177.272 0.660 RESID 12 (P): CA 65.228 65.228 65.217 0.011 RESID 12 (P): CB 32.008 32.008 31.953 0.055 RESID 13 (D): N 116.410 116.410 117.257 -0.847 RESID 13 (D): HA 4.425 4.425 4.487 -0.062 RESID 13 (D): C 178.456 178.456 178.493 -0.037 RESID 13 (D): CA 56.809 56.809 57.215 -0.406 RESID 13 (D): CB 39.939 39.939 40.675 -0.736 RESID 13 (D): H 8.218 8.218 8.434 -0.216 RESID 14 (V): N 120.053 120.053 120.776 -0.723 RESID 14 (V): HA 3.782 3.782 3.804 -0.022 RESID 14 (V): C 177.045 177.045 177.656 -0.611 RESID 14 (V): CA 64.350 64.350 65.750 -1.400 RESID 14 (V): CB 31.761 31.761 31.392 0.369 RESID 14 (V): H 7.722 7.722 8.113 -0.391 RESID 15 (A): N 121.814 121.814 122.416 -0.602 RESID 15 (A): HA 3.922 3.922 3.799 0.123 RESID 15 (A): C 180.315 180.315 179.282 1.033 RESID 15 (A): CA 55.654 55.654 55.094 0.559 RESID 15 (A): CB 18.177 18.177 18.227 -0.050 RESID 15 (A): H 8.245 8.245 7.519 0.726 RESID 16 (M): N 114.438 114.438 118.150 -3.712 RESID 16 (M): HA 4.234 4.234 4.284 -0.050 RESID 16 (M): C 178.930 178.930 178.622 0.308 RESID 16 (M): CA 58.011 58.011 57.056 0.955 RESID 16 (M): CB 32.027 32.027 32.670 -0.643 RESID 16 (M): H 7.878 7.878 7.721 0.157 RESID 17 (A): N 123.280 123.280 123.277 0.003 RESID 17 (A): HA 4.178 4.178 4.188 -0.010 RESID 17 (A): C 179.091 179.091 179.777 -0.686 RESID 17 (A): CA 54.563 54.563 54.905 -0.342 RESID 17 (A): CB 18.391 18.391 18.001 0.390 RESID 17 (A): H 7.647 7.647 8.229 -0.582 RESID 18 (F): N 114.808 114.808 116.233 -1.425 RESID 18 (F): HA 4.118 4.118 4.267 -0.149 RESID 18 (F): C 175.169 175.169 176.600 -1.431 RESID 18 (F): CA 59.434 59.434 60.421 -0.987 RESID 18 (F): CB 39.043 39.043 38.738 0.305 RESID 18 (F): H 8.032 8.032 8.601 -0.569 RESID 19 (Q): N 114.221 114.221 117.007 -2.786 RESID 19 (Q): HA 4.067 4.067 4.358 -0.291 RESID 19 (Q): C 175.843 175.843 175.458 0.385 RESID 19 (Q): CA 56.147 56.147 55.528 0.619 RESID 19 (Q): CB 28.620 28.620 28.722 -0.102 RESID 19 (Q): H 7.414 7.414 7.604 -0.190 RESID 20 (N): N 119.994 119.994 119.429 0.565 RESID 20 (N): HA 4.883 4.883 5.186 -0.303 RESID 20 (N): C 174.726 174.726 174.014 0.712 RESID 20 (N): CA 50.601 50.601 50.333 0.268 RESID 20 (N): CB 39.257 39.257 40.401 -1.144 RESID 20 (N): H 7.497 7.497 7.857 -0.360 RESID 21 (P): HA 4.189 4.189 4.342 -0.153 RESID 21 (P): C 178.747 178.747 178.534 0.213 RESID 21 (P): CA 65.046 65.046 65.455 -0.409 RESID 21 (P): CB 32.121 32.121 32.273 -0.152 RESID 22 (R): N 117.899 117.899 118.624 -0.725 RESID 22 (R): HA 4.093 4.093 4.061 0.032 RESID 22 (R): C 178.827 178.827 178.752 0.075 RESID 22 (R): CA 58.986 58.986 59.151 -0.166 RESID 22 (R): CB 30.431 30.431 29.435 0.996 RESID 22 (R): H 8.066 8.066 8.124 -0.058 RESID 23 (V): N 119.694 119.694 120.102 -0.408 RESID 23 (V): HA 3.384 3.384 3.664 -0.280 RESID 23 (V): C 177.319 177.319 177.763 -0.444 RESID 23 (V): CA 65.748 65.748 65.928 -0.180 RESID 23 (V): CB 31.521 31.521 31.075 0.446 RESID 23 (V): H 7.199 7.199 7.904 -0.705 RESID 24 (Q): N 117.842 117.842 119.007 -1.165 RESID 24 (Q): HA 3.633 3.633 3.791 -0.158 RESID 24 (Q): C 177.902 177.902 178.320 -0.418 RESID 24 (Q): CA 59.669 59.669 59.259 0.410 RESID 24 (Q): CB 28.020 28.020 28.249 -0.229 RESID 24 (Q): H 7.790 7.790 8.029 -0.239 RESID 25 (A): N 119.267 119.267 120.854 -1.587 RESID 25 (A): HA 4.046 4.046 4.109 -0.063 RESID 25 (A): C 179.854 179.854 179.009 0.845 RESID 25 (A): CA 55.046 55.046 54.663 0.383 RESID 25 (A): CB 17.824 17.824 17.978 -0.154 RESID 25 (A): H 7.808 7.808 8.008 -0.200 RESID 26 (A): N 120.738 120.738 122.119 -1.381 RESID 26 (A): HA 3.921 3.921 3.692 0.229 RESID 26 (A): C 179.988 179.988 179.809 0.179 RESID 26 (A): CA 55.199 55.199 54.541 0.659 RESID 26 (A): CB 18.171 18.171 18.029 0.142 RESID 26 (A): H 7.500 7.500 7.579 -0.079 RESID 27 (L): N 118.511 118.511 119.914 -1.403 RESID 27 (L): HA 3.913 3.913 4.126 -0.213 RESID 27 (L): C 179.923 179.923 178.796 1.127 RESID 27 (L): CA 58.059 58.059 58.198 -0.139 RESID 27 (L): CB 40.928 40.928 41.742 -0.814 RESID 27 (L): H 8.324 8.324 8.045 0.279 RESID 28 (M): N 118.681 118.681 118.865 -0.184 RESID 28 (M): HA 4.144 4.144 3.927 0.217 RESID 28 (M): C 179.635 179.635 178.119 1.516 RESID 28 (M): CA 58.734 58.734 59.479 -0.745 RESID 28 (M): CB 31.901 31.901 32.586 -0.685 RESID 28 (M): H 8.127 8.127 8.469 -0.342 RESID 29 (E): N 119.813 119.813 119.266 0.547 RESID 29 (E): HA 4.226 4.226 4.090 0.136 RESID 29 (E): C 180.544 180.544 179.365 1.179 RESID 29 (E): CA 59.696 59.696 59.153 0.543 RESID 29 (E): CB 29.677 29.677 29.733 -0.056 RESID 29 (E): H 8.302 8.302 8.475 -0.173 RESID 30 (C): N 118.465 118.465 119.719 -1.254 RESID 30 (C): HA 4.453 4.453 4.497 -0.044 RESID 30 (C): C 175.357 175.357 176.124 -0.767 RESID 30 (C): CA 62.482 62.482 62.041 0.441 RESID 30 (C): CB 26.790 26.790 27.481 -0.691 RESID 30 (C): H 8.465 8.465 8.238 0.227 RESID 31 (S): N 114.366 114.366 114.495 -0.129 RESID 31 (S): HA 4.174 4.174 4.223 -0.049 RESID 31 (S): C 175.371 175.371 176.245 -0.874 RESID 31 (S): CA 60.932 60.932 61.148 -0.216 RESID 31 (S): CB 62.749 62.749 62.935 -0.186 RESID 31 (S): H 7.859 7.859 7.799 0.060 RESID 32 (E): N 119.996 119.996 121.484 -1.488 RESID 32 (E): HA 4.204 4.204 4.283 -0.079 RESID 32 (E): C 176.983 176.983 176.549 0.434 RESID 32 (E): CA 57.972 57.972 58.178 -0.206 RESID 32 (E): CB 30.077 30.077 30.432 -0.355 RESID 32 (E): H 7.254 7.254 8.118 -0.864 RESID 33 (N): N 113.026 113.026 112.346 0.680 RESID 33 (N): HA 4.973 4.973 4.933 0.040 RESID 33 (N): C 173.504 173.504 172.824 0.680 RESID 33 (N): CA 50.736 50.736 52.007 -1.271 RESID 33 (N): CB 39.485 39.485 36.718 2.767 RESID 33 (N): H 7.370 7.370 7.669 -0.299 RESID 34 (P): HA 4.574 4.574 4.341 0.233 RESID 34 (P): C 178.270 178.270 177.618 0.652 RESID 34 (P): CA 64.827 64.827 65.059 -0.232 RESID 34 (P): CB 31.754 31.754 31.852 -0.098 RESID 35 (M): N 115.258 115.258 113.276 1.982 RESID 35 (M): HA 4.330 4.330 4.200 0.130 RESID 35 (M): C 178.569 178.569 176.594 1.975 RESID 35 (M): CA 57.050 57.050 57.644 -0.594 RESID 35 (M): CB 31.300 31.300 31.369 -0.069 RESID 35 (M): H 7.962 7.962 8.110 -0.148 RESID 36 (N): N 117.357 117.357 116.866 0.491 RESID 36 (N): HA 4.573 4.573 4.642 -0.069 RESID 36 (N): C 176.470 176.470 177.029 -0.559 RESID 36 (N): CA 55.126 55.126 55.367 -0.241 RESID 36 (N): CB 38.442 38.442 38.094 0.348 RESID 36 (N): H 8.462 8.462 8.089 0.373 RESID 37 (I): N 121.622 121.622 122.296 -0.674 RESID 37 (I): HA 4.110 4.110 3.798 0.312 RESID 37 (I): C 177.331 177.331 176.876 0.455 RESID 37 (I): CA 62.588 62.588 62.585 0.003 RESID 37 (I): CB 38.015 38.015 37.855 0.160 RESID 37 (I): H 7.820 7.820 7.451 0.369 RESID 38 (M): N 118.071 118.071 116.833 1.238 RESID 38 (M): HA 4.174 4.174 4.318 -0.144 RESID 38 (M): C 178.456 178.456 176.830 1.626 RESID 38 (M): CA 57.563 57.563 57.694 -0.131 RESID 38 (M): CB 31.533 31.533 31.996 -0.463 RESID 38 (M): H 7.479 7.479 7.530 -0.051 RESID 39 (K): N 117.427 117.427 117.541 -0.114 RESID 39 (K): HA 3.947 3.947 4.246 -0.299 RESID 39 (K): C 177.456 177.456 178.018 -0.562 RESID 39 (K): CA 58.012 58.012 57.164 0.848 RESID 39 (K): CB 31.773 31.773 34.439 -2.666 RESID 39 (K): H 7.580 7.580 7.715 -0.135 RESID 40 (Y): N 116.049 116.049 120.317 -4.268 RESID 40 (Y): HA 4.530 4.530 4.618 -0.088 RESID 40 (Y): C 175.635 175.635 178.406 -2.771 RESID 40 (Y): CA 58.398 58.398 59.284 -0.886 RESID 40 (Y): CB 39.490 39.490 37.041 2.449 RESID 40 (Y): H 7.651 7.651 7.621 0.030 RESID 41 (Q): N 116.626 116.626 119.226 -2.600 RESID 41 (Q): HA 4.333 4.333 3.949 0.384 RESID 41 (Q): C 175.887 175.887 176.788 -0.901 RESID 41 (Q): CA 58.586 58.586 59.006 -0.420 RESID 41 (Q): CB 29.047 29.047 28.376 0.671 RESID 41 (Q): H 7.001 7.001 7.685 -0.684 RESID 42 (N): N 114.491 114.491 113.985 0.506 RESID 42 (N): HA 4.862 4.862 4.635 0.227 RESID 42 (N): C 173.784 173.784 175.599 -1.815 RESID 42 (N): CA 52.532 52.532 53.290 -0.758 RESID 42 (N): CB 38.588 38.588 38.667 -0.079 RESID 42 (N): H 8.281 8.281 7.570 0.711 RESID 43 (D): N 122.981 122.981 122.092 0.889 RESID 43 (D): HA 4.755 4.755 4.726 0.029 RESID 43 (D): C 174.773 174.773 176.316 -1.543 RESID 43 (D): CA 52.607 52.607 53.224 -0.617 RESID 43 (D): CB 41.369 41.369 40.724 0.645 RESID 43 (D): H 7.960 7.960 8.160 -0.200 RESID 44 (K): N 125.893 125.893 125.820 0.073 RESID 44 (K): HA 3.860 3.860 3.907 -0.047 RESID 44 (K): C 177.796 177.796 178.497 -0.701 RESID 44 (K): CA 59.796 59.796 59.522 0.274 RESID 44 (K): CB 32.536 32.536 32.395 0.141 RESID 44 (K): H 8.361 8.361 8.115 0.246 RESID 45 (E): N 116.698 116.698 119.762 -3.064 RESID 45 (E): HA 4.067 4.067 4.123 -0.056 RESID 45 (E): C 178.724 178.724 178.812 -0.088 RESID 45 (E): CA 59.455 59.455 59.647 -0.192 RESID 45 (E): CB 29.757 29.757 29.644 0.113 RESID 45 (E): H 8.127 8.127 8.163 -0.036 RESID 46 (V): N 117.476 117.476 119.521 -2.045 RESID 46 (V): HA 3.414 3.414 3.767 -0.353 RESID 46 (V): C 177.879 177.879 178.186 -0.307 RESID 46 (V): CA 66.430 66.430 66.173 0.257 RESID 46 (V): CB 32.028 32.028 31.459 0.569 RESID 46 (V): H 7.452 7.452 7.772 -0.320 RESID 47 (M): N 117.027 117.027 119.739 -2.712 RESID 47 (M): HA 4.479 4.479 4.213 0.266 RESID 47 (M): C 179.307 179.307 177.947 1.360 RESID 47 (M): CA 56.809 56.809 58.856 -2.047 RESID 47 (M): CB 30.371 30.371 31.694 -1.323 RESID 47 (M): H 8.542 8.542 8.541 0.000 RESID 48 (D): N 119.811 119.811 120.046 -0.235 RESID 48 (D): HA 4.492 4.492 4.441 0.051 RESID 48 (D): C 179.136 179.136 178.848 0.288 RESID 48 (D): CA 57.571 57.571 57.584 -0.013 RESID 48 (D): CB 40.453 40.453 40.911 -0.458 RESID 48 (D): H 8.580 8.580 7.854 0.726 RESID 49 (V): N 118.816 118.816 119.723 -0.907 RESID 49 (V): HA 3.638 3.638 3.761 -0.123 RESID 49 (V): C 177.777 177.777 177.896 -0.119 RESID 49 (V): CA 66.457 66.457 66.506 -0.049 RESID 49 (V): CB 31.066 31.066 31.771 -0.705 RESID 49 (V): H 7.319 7.319 7.506 -0.187 RESID 50 (F): N 120.305 120.305 119.512 0.793 RESID 50 (F): HA 4.136 4.136 4.213 -0.077 RESID 50 (F): C 178.505 178.505 178.149 0.356 RESID 50 (F): CA 61.540 61.540 62.438 -0.898 RESID 50 (F): CB 38.309 38.309 38.556 -0.247 RESID 50 (F): H 8.529 8.529 9.278 -0.749 RESID 51 (N): N 117.888 117.888 117.424 0.464 RESID 51 (N): HA 4.415 4.415 4.577 -0.162 RESID 51 (N): C 177.863 177.863 177.118 0.745 RESID 51 (N): CA 56.168 56.168 55.653 0.515 RESID 51 (N): CB 38.309 38.309 38.440 -0.131 RESID 51 (N): H 8.886 8.886 8.623 0.263 RESID 52 (K): N 120.120 120.120 120.999 -0.879 RESID 52 (K): HA 4.110 4.110 4.032 0.078 RESID 52 (K): C 179.002 179.002 178.223 0.779 RESID 52 (K): CA 58.974 58.974 59.207 -0.233 RESID 52 (K): CB 32.055 32.055 32.259 -0.204 RESID 52 (K): H 7.760 7.760 7.220 0.540 RESID 53 (I): N 117.988 117.988 119.672 -1.684 RESID 53 (I): HA 3.757 3.757 3.505 0.252 RESID 53 (I): C 177.686 177.686 177.785 -0.099 RESID 53 (I): CA 65.041 65.041 64.882 0.159 RESID 53 (I): CB 37.667 37.667 37.777 -0.110 RESID 53 (I): H 8.400 8.400 8.522 -0.122 RESID 54 (S): N 114.267 114.267 113.437 0.830 RESID 54 (S): HA 4.050 4.050 4.242 -0.192 RESID 54 (S): C 175.690 175.690 176.010 -0.320 RESID 54 (S): CA 61.417 61.417 60.578 0.839 RESID 54 (S): CB 62.922 62.922 63.312 -0.390 RESID 54 (S): H 8.042 8.042 7.632 0.410 RESID 55 (Q): N 118.045 118.045 119.642 -1.597 RESID 55 (Q): HA 4.140 4.140 4.039 0.101 RESID 55 (Q): C 177.193 177.193 177.800 -0.607 RESID 55 (Q): CA 57.082 57.082 58.364 -1.282 RESID 55 (Q): CB 28.720 28.720 29.093 -0.373 RESID 55 (Q): H 7.415 7.415 7.519 -0.104 RESID 56 (L): N 118.492 118.492 117.303 1.189 RESID 56 (L): HA 4.033 4.033 4.110 -0.077 RESID 56 (L): C 176.578 176.578 176.515 0.063 RESID 56 (L): CA 55.905 55.905 56.252 -0.347 RESID 56 (L): CB 42.549 42.549 42.597 -0.048 RESID 56 (L): H 7.732 7.732 7.798 -0.066 RESID 57 (F): N 116.774 116.774 115.875 0.899 RESID 57 (F): HA 4.892 4.892 4.932 -0.040 RESID 57 (F): C 173.125 173.125 174.259 -1.134 RESID 57 (F): CA 55.211 55.211 53.390 1.821 RESID 57 (F): CB 39.023 39.023 38.057 0.966 RESID 57 (F): H 7.629 7.629 7.203 0.426 RESID 58 (P): HA 4.480 4.480 4.505 -0.025 RESID 58 (P): C 178.090 178.090 177.067 1.023 RESID 58 (P): CA 63.972 63.972 63.623 0.349 RESID 58 (P): CB 30.927 30.927 30.035 0.892 RESID 59 (G): N 108.335 108.335 107.162 1.173 RESID 59 (G): C 174.930 174.930 173.805 1.125 RESID 59 (G): CA 45.384 45.384 45.194 0.190 RESID 59 (G): H 8.411 8.411 7.853 0.558 RESID 60 (M): N 119.206 119.206 118.461 0.745 RESID 60 (M): HA 4.467 4.467 4.081 0.386 RESID 60 (M): C 176.320 176.320 177.000 -0.680 RESID 60 (M): CA 56.395 56.395 55.949 0.446 RESID 60 (M): CB 32.964 32.964 31.245 1.718 RESID 60 (M): H 8.053 8.053 7.835 0.218 RESID 61 (T): N 111.041 111.041 116.454 -5.413 RESID 61 (T): HA 4.402 4.402 4.202 0.200 RESID 61 (T): C 173.976 173.976 175.922 -1.946 RESID 61 (T): CA 61.233 61.233 62.997 -1.764 RESID 61 (T): CB 70.120 70.120 68.906 1.214 RESID 61 (T): H 7.880 7.880 8.116 -0.236 N HA C CA CB H RESID 3 (E): 0.399 -0.080 0.132 -0.054 1.275 -0.758 RESID 4 (V): 0.699 -0.093 -0.117 0.537 0.392 -0.028 RESID 5 (I): 0.786 -0.197 -0.604 -0.172 0.818 0.157 RESID 6 (S): -0.982 -0.205 0.085 0.384 -0.106 -0.277 RESID 7 (K): -2.058 0.030 0.729 -0.486 -0.076 -0.322 RESID 8 (I): -1.259 -0.052 0.064 1.700 1.129 0.514 RESID 9 (M): -1.948 -0.006 -0.384 0.114 0.721 0.167 RESID 10 (E): -3.118 0.078 -0.773 -0.681 0.184 -0.545 RESID 11 (N): 2.301 0.040 -0.206 -0.003 -0.132 -0.280 RESID 12 (P): ----- 0.204 0.660 0.011 0.055 ----- RESID 13 (D): -0.847 -0.062 -0.037 -0.406 -0.736 -0.216 RESID 14 (V): -0.723 -0.022 -0.611 -1.400 0.369 -0.391 RESID 15 (A): -0.602 0.123 1.033 0.559 -0.050 0.726 RESID 16 (M): -3.712 -0.050 0.308 0.955 -0.643 0.157 RESID 17 (A): 0.003 -0.010 -0.686 -0.342 0.390 -0.582 RESID 18 (F): -1.425 -0.149 -1.431 -0.987 0.305 -0.569 RESID 19 (Q): -2.786 -0.291 0.385 0.619 -0.102 -0.190 RESID 20 (N): 0.565 -0.303 0.712 0.268 -1.144 -0.360 RESID 21 (P): ----- -0.153 0.213 -0.409 -0.152 ----- RESID 22 (R): -0.725 0.032 0.075 -0.166 0.996 -0.058 RESID 23 (V): -0.408 -0.280 -0.444 -0.180 0.446 -0.705 RESID 24 (Q): -1.165 -0.158 -0.418 0.410 -0.229 -0.239 RESID 25 (A): -1.587 -0.063 0.845 0.383 -0.154 -0.200 RESID 26 (A): -1.381 0.229 0.179 0.659 0.142 -0.079 RESID 27 (L): -1.403 -0.213 1.127 -0.139 -0.814 0.279 RESID 28 (M): -0.184 0.217 1.516 -0.745 -0.685 -0.342 RESID 29 (E): 0.547 0.136 1.179 0.543 -0.056 -0.173 RESID 30 (C): -1.254 -0.044 -0.767 0.441 -0.691 0.227 RESID 31 (S): -0.129 -0.049 -0.874 -0.216 -0.186 0.060 RESID 32 (E): -1.488 -0.079 0.434 -0.206 -0.355 -0.864 RESID 33 (N): 0.680 0.040 0.680 -1.271 2.767 -0.299 RESID 34 (P): ----- 0.233 0.652 -0.232 -0.098 ----- RESID 35 (M): 1.982 0.130 1.975 -0.594 -0.069 -0.148 RESID 36 (N): 0.491 -0.069 -0.559 -0.241 0.348 0.373 RESID 37 (I): -0.674 0.312 0.455 0.003 0.160 0.369 RESID 38 (M): 1.238 -0.144 1.626 -0.131 -0.463 -0.051 RESID 39 (K): -0.114 -0.299 -0.562 0.848 -2.666 -0.135 RESID 40 (Y): -4.268 -0.088 -2.771 -0.886 2.449 0.030 RESID 41 (Q): -2.600 0.384 -0.901 -0.420 0.671 -0.684 RESID 42 (N): 0.506 0.227 -1.815 -0.758 -0.079 0.711 RESID 43 (D): 0.889 0.029 -1.543 -0.617 0.645 -0.200 RESID 44 (K): 0.073 -0.047 -0.701 0.274 0.141 0.246 RESID 45 (E): -3.064 -0.056 -0.088 -0.192 0.113 -0.036 RESID 46 (V): -2.045 -0.353 -0.307 0.257 0.569 -0.320 RESID 47 (M): -2.712 0.266 1.360 -2.047 -1.323 0.000 RESID 48 (D): -0.235 0.051 0.288 -0.013 -0.458 0.726 RESID 49 (V): -0.907 -0.123 -0.119 -0.049 -0.705 -0.187 RESID 50 (F): 0.793 -0.077 0.356 -0.898 -0.247 -0.749 RESID 51 (N): 0.464 -0.162 0.745 0.515 -0.131 0.263 RESID 52 (K): -0.879 0.078 0.779 -0.233 -0.204 0.540 RESID 53 (I): -1.684 0.252 -0.099 0.159 -0.110 -0.122 RESID 54 (S): 0.830 -0.192 -0.320 0.839 -0.390 0.410 RESID 55 (Q): -1.597 0.101 -0.607 -1.282 -0.373 -0.104 RESID 56 (L): 1.189 -0.077 0.063 -0.347 -0.048 -0.066 RESID 57 (F): 0.899 -0.040 -1.134 1.821 0.966 0.426 RESID 58 (P): ----- -0.025 1.023 0.349 0.892 ----- RESID 59 (G): 1.173 ----- 1.125 0.190 ----- 0.558 RESID 60 (M): 0.745 0.386 -0.680 0.446 1.718 0.218 RESID 61 (T): -5.413 0.200 -1.946 -1.764 1.214 -0.236 DATA CS_STAT_INFO N RMS: 1.877 ppm Count: 56 Average Difference: 0.789 +/- 1.719 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 59 Average Difference: 0.011 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 60 Average Difference: -0.006 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.724 ppm Count: 60 Average Difference: 0.073 +/- 0.727 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 59 Average Difference: -0.096 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 56 Average Difference: 0.065 +/- 0.390 ppm