For BMRB entry 18214: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.410 -0.124 RESID 3 (R): C 176.261 176.261 175.654 0.607 RESID 3 (R): CA 56.230 56.230 55.999 0.231 RESID 3 (R): CB 30.760 30.760 30.807 -0.047 RESID 4 (M): N 121.127 121.127 121.547 -0.420 RESID 4 (M): HA 4.392 4.392 4.697 -0.305 RESID 4 (M): C 175.779 175.779 175.937 -0.158 RESID 4 (M): CA 55.440 55.440 54.910 0.530 RESID 4 (M): CB 32.820 32.820 33.480 -0.660 RESID 4 (M): H 8.318 8.318 8.350 -0.032 RESID 5 (D): N 121.087 121.087 124.887 -3.800 RESID 5 (D): HA 4.522 4.522 4.547 -0.025 RESID 5 (D): C 175.850 175.850 175.784 0.066 RESID 5 (D): CA 54.220 54.220 54.621 -0.401 RESID 5 (D): CB 41.200 41.200 41.126 0.074 RESID 5 (D): H 8.247 8.247 8.518 -0.271 RESID 6 (N): N 119.267 119.267 124.008 -4.741 RESID 6 (N): HA 4.664 4.664 4.618 0.046 RESID 6 (N): C 175.478 175.478 175.331 0.147 RESID 6 (N): CA 53.370 53.370 52.934 0.437 RESID 6 (N): CB 38.520 38.520 38.931 -0.411 RESID 6 (N): H 8.320 8.320 8.481 -0.161 RESID 7 (T): N 114.228 114.228 112.173 2.055 RESID 7 (T): HA 4.179 4.179 4.112 0.067 RESID 7 (T): C 174.476 174.476 173.042 1.434 RESID 7 (T): CA 62.340 62.340 63.244 -0.904 RESID 7 (T): CB 69.650 69.650 68.510 1.140 RESID 7 (T): H 8.111 8.111 8.844 -0.733 RESID 8 (E): N 122.962 122.962 122.820 0.142 RESID 8 (E): HA 4.223 4.223 4.907 -0.684 RESID 8 (E): C 176.020 176.020 175.254 0.766 RESID 8 (E): CA 56.230 56.230 54.925 1.305 RESID 8 (E): CB 30.260 30.260 30.998 -0.738 RESID 8 (E): H 8.256 8.256 8.324 -0.068 RESID 9 (L): N 124.766 124.766 123.197 1.569 RESID 9 (L): HA 4.483 4.483 4.508 -0.025 RESID 9 (L): CA 53.170 53.170 53.812 -0.642 RESID 9 (L): CB 41.590 41.590 41.408 0.182 RESID 9 (L): H 8.130 8.130 8.237 -0.107 RESID 10 (P): HA 4.292 4.292 4.324 -0.032 RESID 10 (P): C 176.337 176.337 176.285 0.052 RESID 10 (P): CA 62.850 62.850 62.513 0.337 RESID 10 (P): CB 31.920 31.920 32.388 -0.468 RESID 11 (H): N 120.147 120.147 117.475 2.672 RESID 11 (H): HA 4.825 4.825 4.586 0.239 RESID 11 (H): CA 53.430 53.430 54.945 -1.515 RESID 11 (H): CB 29.370 29.370 29.258 0.112 RESID 11 (H): H 8.329 8.329 8.193 0.136 RESID 12 (P): HA 4.327 4.327 4.362 -0.035 RESID 12 (P): C 176.731 176.731 176.267 0.464 RESID 12 (P): CA 63.190 63.190 63.748 -0.558 RESID 12 (P): CB 32.110 32.110 32.275 -0.165 RESID 13 (K): N 121.927 121.927 123.853 -1.926 RESID 13 (K): HA 4.201 4.201 4.410 -0.209 RESID 13 (K): C 176.622 176.622 176.585 0.037 RESID 13 (K): CA 56.600 56.600 55.950 0.650 RESID 13 (K): CB 33.020 33.020 33.721 -0.701 RESID 13 (K): H 8.472 8.472 8.308 0.164 RESID 14 (E): N 122.532 122.532 122.351 0.181 RESID 14 (E): HA 4.205 4.205 4.299 -0.094 RESID 14 (E): C 176.326 176.326 176.361 -0.035 RESID 14 (E): CA 56.570 56.570 57.501 -0.931 RESID 14 (E): CB 30.100 30.100 28.456 1.644 RESID 14 (E): H 8.442 8.442 8.750 -0.308 RESID 15 (I): N 121.207 121.207 122.905 -1.698 RESID 15 (I): HA 4.067 4.067 4.306 -0.239 RESID 15 (I): C 175.680 175.680 175.842 -0.162 RESID 15 (I): CA 60.960 60.960 60.775 0.185 RESID 15 (I): CB 38.850 38.850 38.599 0.251 RESID 15 (I): H 8.068 8.068 8.227 -0.159 RESID 16 (D): N 124.246 124.246 120.740 3.506 RESID 16 (D): HA 4.524 4.524 4.854 -0.330 RESID 16 (D): C 175.965 175.965 175.095 0.870 RESID 16 (D): CA 54.550 54.550 53.380 1.170 RESID 16 (D): CB 40.970 40.970 42.380 -1.410 RESID 16 (D): H 8.284 8.284 7.743 0.541 RESID 17 (N): N 119.667 119.667 120.837 -1.170 RESID 17 (N): HA 4.577 4.577 4.868 -0.291 RESID 17 (N): C 175.417 175.417 174.105 1.312 RESID 17 (N): CA 53.690 53.690 52.908 0.782 RESID 17 (N): CB 38.800 38.800 39.593 -0.793 RESID 17 (N): H 8.317 8.317 8.467 -0.150 RESID 18 (E): N 120.842 120.842 122.277 -1.435 RESID 18 (E): HA 4.197 4.197 4.336 -0.139 RESID 18 (E): C 176.704 176.704 176.570 0.134 RESID 18 (E): CA 56.770 56.770 56.624 0.146 RESID 18 (E): CB 30.100 30.100 29.520 0.580 RESID 18 (E): H 8.407 8.407 8.012 0.395 RESID 19 (T): N 115.248 115.248 119.273 -4.025 RESID 19 (T): HA 4.177 4.177 4.381 -0.204 RESID 19 (T): C 174.186 174.186 174.692 -0.506 RESID 19 (T): CA 62.250 62.250 62.324 -0.074 RESID 19 (T): CB 69.650 69.650 69.592 0.058 RESID 19 (T): H 8.074 8.074 8.398 -0.324 RESID 20 (L): N 124.826 124.826 125.995 -1.169 RESID 20 (L): HA 4.264 4.264 4.372 -0.108 RESID 20 (L): C 176.698 176.698 176.887 -0.189 RESID 20 (L): CA 54.580 54.580 54.777 -0.197 RESID 20 (L): CB 42.110 42.110 42.227 -0.117 RESID 20 (L): H 8.074 8.074 8.243 -0.169 RESID 21 (L): N 124.466 124.466 123.103 1.363 RESID 21 (L): HA 4.512 4.512 4.629 -0.117 RESID 21 (L): CA 52.580 52.580 52.644 -0.064 RESID 21 (L): CB 41.860 41.860 41.623 0.237 RESID 21 (L): H 8.088 8.088 8.205 -0.117 RESID 22 (P): HA 4.292 4.292 4.427 -0.135 RESID 22 (P): C 176.540 176.540 176.959 -0.419 RESID 22 (P): CA 62.910 62.910 63.089 -0.179 RESID 22 (P): CB 32.130 32.130 31.981 0.149 RESID 23 (A): N 124.451 124.451 124.685 -0.234 RESID 23 (A): HA 4.158 4.158 4.023 0.135 RESID 23 (A): C 177.005 177.005 175.976 1.029 RESID 23 (A): CA 52.230 52.230 54.056 -1.826 RESID 23 (A): CB 19.310 19.310 19.318 -0.008 RESID 23 (A): H 8.314 8.314 8.674 -0.360 RESID 24 (A): N 121.792 121.792 116.617 5.175 RESID 24 (A): HA 4.256 4.256 4.410 -0.154 RESID 24 (A): C 177.065 177.065 175.281 1.784 RESID 24 (A): CA 51.850 51.850 51.728 0.122 RESID 24 (A): CB 20.300 20.300 21.100 -0.800 RESID 24 (A): H 7.994 7.994 7.420 0.574 RESID 25 (E): N 120.287 120.287 120.064 0.223 RESID 25 (E): HA 4.126 4.126 4.328 -0.202 RESID 25 (E): C 176.233 176.233 175.707 0.526 RESID 25 (E): CA 56.810 56.810 55.419 1.391 RESID 25 (E): CB 30.240 30.240 30.071 0.169 RESID 25 (E): H 8.404 8.404 8.493 -0.089 RESID 26 (R): N 123.246 123.246 121.867 1.379 RESID 26 (R): HA 4.335 4.335 4.359 -0.024 RESID 26 (R): C 174.514 174.514 175.299 -0.785 RESID 26 (R): CA 56.180 56.180 54.976 1.204 RESID 26 (R): CB 31.340 31.340 29.680 1.661 RESID 26 (R): H 8.598 8.598 7.893 0.705 RESID 27 (R): N 123.563 123.563 127.938 -4.375 RESID 27 (R): HA 5.444 5.444 4.569 0.875 RESID 27 (R): C 175.308 175.308 176.107 -0.799 RESID 27 (R): CA 54.170 54.170 55.418 -1.248 RESID 27 (R): CB 34.500 34.500 29.193 5.307 RESID 27 (R): H 8.230 8.230 8.376 -0.146 RESID 28 (V): N 120.927 120.927 120.144 0.783 RESID 28 (V): HA 4.435 4.435 4.547 -0.112 RESID 28 (V): C 173.178 173.178 174.877 -1.699 RESID 28 (V): CA 59.790 59.790 59.117 0.673 RESID 28 (V): CB 35.510 35.510 35.048 0.462 RESID 28 (V): H 9.062 9.062 8.285 0.777 RESID 29 (N): N 124.526 124.526 121.374 3.152 RESID 29 (N): HA 5.153 5.153 4.844 0.309 RESID 29 (N): C 177.848 177.848 177.265 0.583 RESID 29 (N): CA 53.160 53.160 53.613 -0.453 RESID 29 (N): CB 40.090 40.090 39.375 0.715 RESID 29 (N): H 8.779 8.779 8.499 0.280 RESID 30 (S): N 123.081 123.081 118.603 4.478 RESID 30 (S): HA 3.730 3.730 3.944 -0.214 RESID 30 (S): C 175.833 175.833 176.071 -0.238 RESID 30 (S): CA 62.010 62.010 61.986 0.024 RESID 30 (S): CB 60.920 60.920 62.817 -1.897 RESID 30 (S): H 9.338 9.338 8.367 0.971 RESID 31 (Q): N 122.307 122.307 119.325 2.982 RESID 31 (Q): HA 4.033 4.033 4.158 -0.125 RESID 31 (Q): C 177.569 177.569 176.305 1.264 RESID 31 (Q): CA 58.750 58.750 57.949 0.801 RESID 31 (Q): CB 27.810 27.810 27.784 0.026 RESID 31 (Q): H 8.938 8.938 8.462 0.476 RESID 32 (A): N 119.987 119.987 122.374 -2.387 RESID 32 (A): HA 4.228 4.228 4.515 -0.287 RESID 32 (A): C 177.908 177.908 178.311 -0.403 RESID 32 (A): CA 53.010 53.010 51.099 1.911 RESID 32 (A): CB 18.890 18.890 18.475 0.415 RESID 32 (A): H 7.477 7.477 7.613 -0.136 RESID 33 (L): N 117.867 117.867 116.565 1.302 RESID 33 (L): HA 4.122 4.122 3.949 0.173 RESID 33 (L): C 176.348 176.348 176.482 -0.134 RESID 33 (L): CA 56.280 56.280 57.152 -0.872 RESID 33 (L): CB 44.670 44.670 42.008 2.663 RESID 33 (L): H 7.269 7.269 7.467 -0.198 RESID 34 (L): N 114.642 114.642 114.004 0.638 RESID 34 (L): HA 3.700 3.700 4.581 -0.881 RESID 34 (L): C 177.870 177.870 178.117 -0.247 RESID 34 (L): CA 55.400 55.400 54.225 1.175 RESID 34 (L): CB 42.350 42.350 43.989 -1.639 RESID 34 (L): H 7.915 7.915 7.602 0.313 RESID 35 (G): N 104.529 104.529 108.838 -4.309 RESID 35 (G): CA 44.610 44.610 45.644 -1.034 RESID 35 (G): H 7.650 7.650 8.276 -0.626 RESID 36 (P): HA 4.323 4.323 4.546 -0.223 RESID 36 (P): C 177.043 177.043 176.146 0.897 RESID 36 (P): CA 64.680 64.680 63.658 1.022 RESID 36 (P): CB 31.560 31.560 32.040 -0.480 RESID 37 (D): N 115.648 115.648 119.720 -4.072 RESID 37 (D): HA 4.496 4.496 4.526 -0.030 RESID 37 (D): C 177.279 177.279 177.477 -0.198 RESID 37 (D): CA 53.210 53.210 54.437 -1.227 RESID 37 (D): CB 40.190 40.190 41.697 -1.507 RESID 37 (D): H 8.500 8.500 7.740 0.760 RESID 38 (G): N 107.249 107.249 107.684 -0.435 RESID 38 (G): C 172.445 172.445 173.442 -0.997 RESID 38 (G): CA 47.120 47.120 45.219 1.901 RESID 38 (G): H 8.084 8.084 8.237 -0.153 RESID 39 (K): N 115.188 115.188 121.452 -6.264 RESID 39 (K): HA 5.389 5.389 5.138 0.251 RESID 39 (K): C 175.182 175.182 175.334 -0.152 RESID 39 (K): CA 54.910 54.910 54.983 -0.073 RESID 39 (K): CB 36.880 36.880 33.260 3.620 RESID 39 (K): H 7.244 7.244 7.952 -0.708 RESID 40 (V): N 120.767 120.767 116.629 4.138 RESID 40 (V): HA 4.362 4.362 4.737 -0.375 RESID 40 (V): C 171.344 171.344 174.277 -2.933 RESID 40 (V): CA 61.340 61.340 59.471 1.869 RESID 40 (V): CB 35.130 35.130 35.700 -0.570 RESID 40 (V): H 8.914 8.914 8.577 0.337 RESID 41 (I): N 127.866 127.866 120.742 7.124 RESID 41 (I): HA 4.729 4.729 4.212 0.517 RESID 41 (I): C 175.237 175.237 175.100 0.137 RESID 41 (I): CA 59.910 59.910 60.838 -0.928 RESID 41 (I): CB 39.200 39.200 38.461 0.739 RESID 41 (I): H 8.114 8.114 8.130 -0.016 RESID 42 (I): N 126.986 126.986 128.684 -1.698 RESID 42 (I): HA 4.800 4.800 4.243 0.557 RESID 42 (I): C 175.187 175.187 174.815 0.372 RESID 42 (I): CA 58.830 58.830 60.021 -1.191 RESID 42 (I): CB 39.810 39.810 37.351 2.459 RESID 42 (I): H 9.249 9.249 8.489 0.760 RESID 43 (D): N 127.951 127.951 130.237 -2.286 RESID 43 (D): HA 4.971 4.971 4.983 -0.012 RESID 43 (D): C 175.505 175.505 174.609 0.896 RESID 43 (D): CA 53.970 53.970 53.237 0.733 RESID 43 (D): CB 42.210 42.210 41.809 0.401 RESID 43 (D): H 8.800 8.800 8.506 0.294 RESID 44 (H): N 126.451 126.451 125.572 0.879 RESID 44 (H): HA 5.196 5.196 4.811 0.385 RESID 44 (H): C 174.492 174.492 174.099 0.393 RESID 44 (H): CA 54.660 54.660 56.444 -1.784 RESID 44 (H): CB 33.900 33.900 33.124 0.776 RESID 44 (H): H 9.194 9.194 8.367 0.827 RESID 45 (N): N 126.311 126.311 124.165 2.146 RESID 45 (N): HA 4.140 4.140 4.195 -0.055 RESID 45 (N): C 174.892 174.892 175.182 -0.290 RESID 45 (N): CA 53.660 53.660 53.454 0.206 RESID 45 (N): CB 37.190 37.190 37.835 -0.645 RESID 45 (N): H 9.057 9.057 8.586 0.471 RESID 46 (G): N 105.469 105.469 103.307 2.162 RESID 46 (G): C 173.945 173.945 174.123 -0.178 RESID 46 (G): CA 45.440 45.440 45.324 0.116 RESID 46 (G): H 8.686 8.686 8.586 0.100 RESID 47 (Q): N 120.007 120.007 117.755 2.252 RESID 47 (Q): HA 4.469 4.469 4.624 -0.155 RESID 47 (Q): C 174.656 174.656 173.774 0.882 RESID 47 (Q): CA 54.150 54.150 54.229 -0.079 RESID 47 (Q): CB 31.070 31.070 32.601 -1.531 RESID 47 (Q): H 7.841 7.841 7.723 0.118 RESID 48 (E): N 123.081 123.081 118.097 4.984 RESID 48 (E): HA 4.739 4.739 5.504 -0.765 RESID 48 (E): C 175.877 175.877 175.191 0.686 RESID 48 (E): CA 56.170 56.170 54.453 1.717 RESID 48 (E): CB 30.730 30.730 33.523 -2.793 RESID 48 (E): H 8.505 8.505 8.656 -0.151 RESID 49 (Y): N 124.226 124.226 116.483 7.743 RESID 49 (Y): HA 4.760 4.760 5.004 -0.244 RESID 49 (Y): C 174.098 174.098 173.758 0.340 RESID 49 (Y): CA 56.860 56.860 56.314 0.546 RESID 49 (Y): CB 41.520 41.520 40.717 0.803 RESID 49 (Y): H 9.086 9.086 8.686 0.400 RESID 50 (L): N 123.506 123.506 126.474 -2.968 RESID 50 (L): HA 4.841 4.841 4.695 0.146 RESID 50 (L): C 174.459 174.459 174.949 -0.490 RESID 50 (L): CA 53.840 53.840 54.620 -0.780 RESID 50 (L): CB 43.930 43.930 42.304 1.626 RESID 50 (L): H 9.147 9.147 8.730 0.417 RESID 51 (L): N 129.785 129.785 129.859 -0.074 RESID 51 (L): HA 5.233 5.233 5.318 -0.085 RESID 51 (L): C 174.246 174.246 174.322 -0.076 RESID 51 (L): CA 52.940 52.940 52.913 0.027 RESID 51 (L): CB 43.890 43.890 44.902 -1.012 RESID 51 (L): H 8.803 8.803 8.634 0.169 RESID 52 (R): N 121.867 121.867 124.291 -2.424 RESID 52 (R): HA 5.292 5.292 5.309 -0.017 RESID 52 (R): C 173.561 173.561 175.178 -1.617 RESID 52 (R): CA 53.220 53.220 53.385 -0.165 RESID 52 (R): CB 34.560 34.560 33.911 0.649 RESID 52 (R): H 8.740 8.740 8.588 0.152 RESID 53 (K): N 118.467 118.467 124.223 -5.756 RESID 53 (K): HA 5.160 5.160 4.949 0.211 RESID 53 (K): C 176.879 176.879 176.639 0.240 RESID 53 (K): CA 53.660 53.660 55.671 -2.011 RESID 53 (K): CB 33.800 33.800 32.640 1.160 RESID 53 (K): H 7.912 7.912 8.184 -0.272 RESID 54 (T): N 114.428 114.428 117.198 -2.770 RESID 54 (T): HA 4.703 4.703 4.338 0.365 RESID 54 (T): CA 59.430 59.430 62.071 -2.641 RESID 54 (T): CB 71.730 71.730 70.545 1.185 RESID 54 (T): H 8.753 8.753 8.433 0.320 RESID 56 (A): HA 4.355 4.355 4.196 0.159 RESID 56 (A): C 177.569 177.569 177.579 -0.010 RESID 56 (A): CA 52.030 52.030 52.522 -0.492 RESID 56 (A): CB 18.900 18.900 18.937 -0.037 RESID 57 (G): N 106.509 106.509 104.469 2.040 RESID 57 (G): C 174.678 174.678 173.637 1.041 RESID 57 (G): CA 45.600 45.600 44.595 1.005 RESID 57 (G): H 7.961 7.961 7.785 0.176 RESID 58 (K): N 118.787 118.787 118.845 -0.058 RESID 58 (K): HA 4.628 4.628 4.686 -0.058 RESID 58 (K): C 174.755 174.755 175.001 -0.246 RESID 58 (K): CA 54.660 54.660 54.184 0.476 RESID 58 (K): CB 33.950 33.950 36.615 -2.665 RESID 58 (K): H 7.064 7.064 7.881 -0.817 RESID 59 (L): N 117.082 117.082 119.849 -2.767 RESID 59 (L): HA 4.780 4.780 5.292 -0.512 RESID 59 (L): C 174.903 174.903 176.412 -1.509 RESID 59 (L): CA 53.120 53.120 53.414 -0.294 RESID 59 (L): CB 44.090 44.090 43.852 0.237 RESID 59 (L): H 6.661 6.661 8.318 -1.657 RESID 60 (L): N 121.360 121.360 125.030 -3.670 RESID 60 (L): HA 4.355 4.355 4.636 -0.281 RESID 60 (L): C 174.005 174.005 174.628 -0.623 RESID 60 (L): CA 53.830 53.830 54.578 -0.748 RESID 60 (L): CB 47.040 47.040 44.827 2.213 RESID 60 (L): H 8.457 8.457 8.510 -0.053 RESID 61 (L): N 127.886 127.886 129.038 -1.152 RESID 61 (L): HA 5.446 5.446 5.078 0.368 RESID 61 (L): C 175.910 175.910 176.656 -0.746 RESID 61 (L): CA 53.280 53.280 53.920 -0.640 RESID 61 (L): CB 45.970 45.970 42.370 3.600 RESID 61 (L): H 8.556 8.556 8.554 0.002 RESID 62 (T): N 120.607 120.607 119.203 1.404 RESID 62 (T): HA 4.749 4.749 4.656 0.093 RESID 62 (T): C 171.903 171.903 173.784 -1.881 RESID 62 (T): CA 60.240 60.240 60.926 -0.686 RESID 62 (T): CB 71.970 71.970 71.972 -0.002 RESID 62 (T): H 9.281 9.281 8.963 0.318 N HA C CA CB H RESID 4 (M): -0.420 -0.305 -0.158 0.530 -0.660 -0.032 RESID 5 (D): -3.800 -0.025 0.066 -0.401 0.074 -0.271 RESID 6 (N): -4.741 0.046 0.147 0.437 -0.411 -0.161 RESID 7 (T): 2.055 0.067 1.434 -0.904 1.140 -0.733 RESID 8 (E): 0.142 -0.684 0.766 1.305 -0.738 -0.068 RESID 9 (L): 1.569 -0.025 ----- -0.642 0.182 -0.107 RESID 10 (P): ----- -0.032 0.052 0.337 -0.468 ----- RESID 11 (H): 2.672 0.239 ----- -1.515 0.112 0.136 RESID 12 (P): ----- -0.035 0.464 -0.558 -0.165 ----- RESID 13 (K): -1.926 -0.209 0.037 0.650 -0.701 0.164 RESID 14 (E): 0.181 -0.094 -0.035 -0.931 1.644 -0.308 RESID 15 (I): -1.698 -0.239 -0.162 0.185 0.251 -0.159 RESID 16 (D): 3.506 -0.330 0.870 1.170 -1.410 0.541 RESID 17 (N): -1.170 -0.291 1.312 0.782 -0.793 -0.150 RESID 18 (E): -1.435 -0.139 0.134 0.146 0.580 0.395 RESID 19 (T): -4.025 -0.204 -0.506 -0.074 0.058 -0.324 RESID 20 (L): -1.169 -0.108 -0.189 -0.197 -0.117 -0.169 RESID 21 (L): 1.363 -0.117 ----- -0.064 0.237 -0.117 RESID 22 (P): ----- -0.135 -0.419 -0.179 0.149 ----- RESID 23 (A): -0.234 0.135 1.029 -1.826 -0.008 -0.360 RESID 24 (A): 5.175 -0.154 1.784 0.122 -0.800 0.574 RESID 25 (E): 0.223 -0.202 0.526 1.391 0.169 -0.089 RESID 26 (R): 1.379 -0.024 -0.785 1.204 1.661 0.705 RESID 27 (R): -4.375 0.875 -0.799 -1.248 5.307 -0.146 RESID 28 (V): 0.783 -0.112 -1.699 0.673 0.462 0.777 RESID 29 (N): 3.152 0.309 0.583 -0.453 0.715 0.280 RESID 30 (S): 4.478 -0.214 -0.238 0.024 -1.897 0.971 RESID 31 (Q): 2.982 -0.125 1.264 0.801 0.026 0.476 RESID 32 (A): -2.387 -0.287 -0.403 1.911 0.415 -0.136 RESID 33 (L): 1.302 0.173 -0.134 -0.872 2.663 -0.198 RESID 34 (L): 0.638 -0.881 -0.247 1.175 -1.639 0.313 RESID 35 (G): -4.309 ----- ----- -1.034 ----- -0.626 RESID 36 (P): ----- -0.223 0.897 1.022 -0.480 ----- RESID 37 (D): -4.072 -0.030 -0.198 -1.227 -1.507 0.760 RESID 38 (G): -0.435 ----- -0.997 1.901 ----- -0.153 RESID 39 (K): -6.264 0.251 -0.152 -0.073 3.620 -0.708 RESID 40 (V): 4.138 -0.375 -2.933 1.869 -0.570 0.337 RESID 41 (I): 7.124 0.517 0.137 -0.928 0.739 -0.016 RESID 42 (I): -1.698 0.557 0.372 -1.191 2.459 0.760 RESID 43 (D): -2.286 -0.012 0.896 0.733 0.401 0.294 RESID 44 (H): 0.879 0.385 0.393 -1.784 0.776 0.827 RESID 45 (N): 2.146 -0.055 -0.290 0.206 -0.645 0.471 RESID 46 (G): 2.162 ----- -0.178 0.116 ----- 0.100 RESID 47 (Q): 2.252 -0.155 0.882 -0.079 -1.531 0.118 RESID 48 (E): 4.984 -0.765 0.686 1.717 -2.793 -0.151 RESID 49 (Y): 7.743 -0.244 0.340 0.546 0.803 0.400 RESID 50 (L): -2.968 0.146 -0.490 -0.780 1.626 0.417 RESID 51 (L): -0.074 -0.085 -0.076 0.027 -1.012 0.169 RESID 52 (R): -2.424 -0.017 -1.617 -0.165 0.649 0.152 RESID 53 (K): -5.756 0.211 0.240 -2.011 1.160 -0.272 RESID 54 (T): -2.770 0.365 ----- -2.641 1.185 0.320 RESID 56 (A): ----- 0.159 -0.010 -0.492 -0.037 ----- RESID 57 (G): 2.040 ----- 1.041 1.005 ----- 0.176 RESID 58 (K): -0.058 -0.058 -0.246 0.476 -2.665 -0.817 RESID 59 (L): -2.767 -0.512 -1.509 -0.294 0.237 -1.657 RESID 60 (L): -3.670 -0.281 -0.623 -0.748 2.213 -0.053 RESID 61 (L): -1.152 0.368 -0.746 -0.640 3.600 0.002 RESID 62 (T): 1.404 0.093 -1.881 -0.686 -0.002 0.318 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 53 Average Difference: 0.030 +/- 3.170 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 63 Average Difference: 0.008 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 54 Average Difference: 0.014 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 59 Average Difference: 0.033 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 55 Average Difference: -0.258 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 53 Average Difference: -0.056 +/- 0.472 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.483 -0.197 RESID 3 (R): C 176.261 176.261 176.666 -0.405 RESID 3 (R): CA 56.230 56.230 55.565 0.665 RESID 3 (R): CB 30.760 30.760 31.068 -0.308 RESID 4 (M): N 121.127 121.127 118.890 2.237 RESID 4 (M): HA 4.392 4.392 4.128 0.264 RESID 4 (M): C 175.779 175.779 175.080 0.699 RESID 4 (M): CA 55.440 55.440 57.322 -1.882 RESID 4 (M): CB 32.820 32.820 32.150 0.670 RESID 4 (M): H 8.318 8.318 8.197 0.121 RESID 5 (D): N 121.087 121.087 119.664 1.423 RESID 5 (D): HA 4.522 4.522 4.630 -0.108 RESID 5 (D): C 175.850 175.850 174.478 1.372 RESID 5 (D): CA 54.220 54.220 54.559 -0.339 RESID 5 (D): CB 41.200 41.200 40.725 0.475 RESID 5 (D): H 8.247 8.247 8.715 -0.468 RESID 6 (N): N 119.267 119.267 121.220 -1.953 RESID 6 (N): HA 4.664 4.664 4.488 0.176 RESID 6 (N): C 175.478 175.478 173.911 1.567 RESID 6 (N): CA 53.370 53.370 53.871 -0.501 RESID 6 (N): CB 38.520 38.520 38.900 -0.380 RESID 6 (N): H 8.320 8.320 8.653 -0.333 RESID 7 (T): N 114.228 114.228 118.033 -3.805 RESID 7 (T): HA 4.179 4.179 4.697 -0.518 RESID 7 (T): C 174.476 174.476 173.461 1.015 RESID 7 (T): CA 62.340 62.340 62.095 0.245 RESID 7 (T): CB 69.650 69.650 69.581 0.069 RESID 7 (T): H 8.111 8.111 8.341 -0.230 RESID 8 (E): N 122.962 122.962 123.800 -0.838 RESID 8 (E): HA 4.223 4.223 4.660 -0.437 RESID 8 (E): C 176.020 176.020 174.362 1.658 RESID 8 (E): CA 56.230 56.230 56.043 0.187 RESID 8 (E): CB 30.260 30.260 30.971 -0.711 RESID 8 (E): H 8.256 8.256 8.582 -0.326 RESID 9 (L): N 124.766 124.766 122.177 2.589 RESID 9 (L): HA 4.483 4.483 4.852 -0.369 RESID 9 (L): CA 53.170 53.170 52.796 0.374 RESID 9 (L): CB 41.590 41.590 42.947 -1.357 RESID 9 (L): H 8.130 8.130 8.424 -0.294 RESID 10 (P): HA 4.292 4.292 4.398 -0.106 RESID 10 (P): C 176.337 176.337 176.187 0.150 RESID 10 (P): CA 62.850 62.850 62.839 0.011 RESID 10 (P): CB 31.920 31.920 32.314 -0.394 RESID 11 (H): N 120.147 120.147 121.795 -1.648 RESID 11 (H): HA 4.825 4.825 4.734 0.091 RESID 11 (H): CA 53.430 53.430 54.383 -0.953 RESID 11 (H): CB 29.370 29.370 29.899 -0.529 RESID 11 (H): H 8.329 8.329 8.229 0.100 RESID 12 (P): HA 4.327 4.327 4.376 -0.049 RESID 12 (P): C 176.731 176.731 176.038 0.693 RESID 12 (P): CA 63.190 63.190 63.168 0.022 RESID 12 (P): CB 32.110 32.110 32.328 -0.218 RESID 13 (K): N 121.927 121.927 125.891 -3.964 RESID 13 (K): HA 4.201 4.201 4.415 -0.214 RESID 13 (K): C 176.622 176.622 176.409 0.213 RESID 13 (K): CA 56.600 56.600 55.767 0.833 RESID 13 (K): CB 33.020 33.020 33.095 -0.075 RESID 13 (K): H 8.472 8.472 8.303 0.169 RESID 14 (E): N 122.532 122.532 124.374 -1.842 RESID 14 (E): HA 4.205 4.205 4.428 -0.223 RESID 14 (E): C 176.326 176.326 176.212 0.114 RESID 14 (E): CA 56.570 56.570 55.627 0.943 RESID 14 (E): CB 30.100 30.100 30.370 -0.270 RESID 14 (E): H 8.442 8.442 8.621 -0.179 RESID 15 (I): N 121.207 121.207 125.503 -4.296 RESID 15 (I): HA 4.067 4.067 4.153 -0.086 RESID 15 (I): C 175.680 175.680 175.314 0.366 RESID 15 (I): CA 60.960 60.960 60.488 0.472 RESID 15 (I): CB 38.850 38.850 36.999 1.851 RESID 15 (I): H 8.068 8.068 8.399 -0.331 RESID 16 (D): N 124.246 124.246 124.596 -0.350 RESID 16 (D): HA 4.524 4.524 4.334 0.190 RESID 16 (D): C 175.965 175.965 174.668 1.297 RESID 16 (D): CA 54.550 54.550 54.967 -0.417 RESID 16 (D): CB 40.970 40.970 41.423 -0.453 RESID 16 (D): H 8.284 8.284 8.179 0.105 RESID 17 (N): N 119.667 119.667 118.697 0.970 RESID 17 (N): HA 4.577 4.577 4.826 -0.249 RESID 17 (N): C 175.417 175.417 173.541 1.876 RESID 17 (N): CA 53.690 53.690 53.066 0.624 RESID 17 (N): CB 38.800 38.800 39.816 -1.016 RESID 17 (N): H 8.317 8.317 8.251 0.066 RESID 18 (E): N 120.842 120.842 120.756 0.086 RESID 18 (E): HA 4.197 4.197 4.443 -0.246 RESID 18 (E): C 176.704 176.704 176.286 0.418 RESID 18 (E): CA 56.770 56.770 56.516 0.254 RESID 18 (E): CB 30.100 30.100 30.387 -0.287 RESID 18 (E): H 8.407 8.407 8.788 -0.381 RESID 19 (T): N 115.248 115.248 116.125 -0.877 RESID 19 (T): HA 4.177 4.177 4.366 -0.189 RESID 19 (T): C 174.186 174.186 174.820 -0.634 RESID 19 (T): CA 62.250 62.250 62.806 -0.556 RESID 19 (T): CB 69.650 69.650 69.620 0.030 RESID 19 (T): H 8.074 8.074 7.954 0.120 RESID 20 (L): N 124.826 124.826 127.067 -2.241 RESID 20 (L): HA 4.264 4.264 4.522 -0.258 RESID 20 (L): C 176.698 176.698 176.189 0.509 RESID 20 (L): CA 54.580 54.580 54.040 0.540 RESID 20 (L): CB 42.110 42.110 42.929 -0.819 RESID 20 (L): H 8.074 8.074 8.483 -0.409 RESID 21 (L): N 124.466 124.466 121.837 2.629 RESID 21 (L): HA 4.512 4.512 4.726 -0.214 RESID 21 (L): CA 52.580 52.580 52.472 0.108 RESID 21 (L): CB 41.860 41.860 42.066 -0.206 RESID 21 (L): H 8.088 8.088 8.153 -0.065 RESID 22 (P): HA 4.292 4.292 4.516 -0.224 RESID 22 (P): C 176.540 176.540 177.668 -1.128 RESID 22 (P): CA 62.910 62.910 62.968 -0.058 RESID 22 (P): CB 32.130 32.130 32.113 0.017 RESID 23 (A): N 124.451 124.451 125.852 -1.401 RESID 23 (A): HA 4.158 4.158 3.994 0.164 RESID 23 (A): C 177.005 177.005 175.938 1.067 RESID 23 (A): CA 52.230 52.230 54.237 -2.007 RESID 23 (A): CB 19.310 19.310 19.274 0.036 RESID 23 (A): H 8.314 8.314 8.705 -0.391 RESID 24 (A): N 121.792 121.792 116.108 5.684 RESID 24 (A): HA 4.256 4.256 4.387 -0.131 RESID 24 (A): C 177.065 177.065 175.852 1.213 RESID 24 (A): CA 51.850 51.850 52.043 -0.193 RESID 24 (A): CB 20.300 20.300 21.122 -0.822 RESID 24 (A): H 7.994 7.994 7.644 0.350 RESID 25 (E): N 120.287 120.287 120.163 0.124 RESID 25 (E): HA 4.126 4.126 4.300 -0.174 RESID 25 (E): C 176.233 176.233 175.999 0.234 RESID 25 (E): CA 56.810 56.810 55.272 1.538 RESID 25 (E): CB 30.240 30.240 29.432 0.808 RESID 25 (E): H 8.404 8.404 8.464 -0.060 RESID 26 (R): N 123.246 123.246 122.609 0.637 RESID 26 (R): HA 4.335 4.335 4.397 -0.062 RESID 26 (R): C 174.514 174.514 175.017 -0.503 RESID 26 (R): CA 56.180 56.180 55.056 1.124 RESID 26 (R): CB 31.340 31.340 29.724 1.616 RESID 26 (R): H 8.598 8.598 8.013 0.585 RESID 27 (R): N 123.563 123.563 127.629 -4.066 RESID 27 (R): HA 5.444 5.444 4.828 0.616 RESID 27 (R): C 175.308 175.308 176.196 -0.888 RESID 27 (R): CA 54.170 54.170 55.696 -1.526 RESID 27 (R): CB 34.500 34.500 29.666 4.834 RESID 27 (R): H 8.230 8.230 8.480 -0.250 RESID 28 (V): N 120.927 120.927 121.471 -0.544 RESID 28 (V): HA 4.435 4.435 4.570 -0.135 RESID 28 (V): C 173.178 173.178 175.140 -1.962 RESID 28 (V): CA 59.790 59.790 59.397 0.393 RESID 28 (V): CB 35.510 35.510 35.846 -0.336 RESID 28 (V): H 9.062 9.062 8.450 0.612 RESID 29 (N): N 124.526 124.526 121.072 3.454 RESID 29 (N): HA 5.153 5.153 4.952 0.201 RESID 29 (N): C 177.848 177.848 177.411 0.437 RESID 29 (N): CA 53.160 53.160 54.278 -1.118 RESID 29 (N): CB 40.090 40.090 38.849 1.241 RESID 29 (N): H 8.779 8.779 8.554 0.225 RESID 30 (S): N 123.081 123.081 115.733 7.348 RESID 30 (S): HA 3.730 3.730 4.173 -0.443 RESID 30 (S): C 175.833 175.833 176.271 -0.438 RESID 30 (S): CA 62.010 62.010 61.847 0.163 RESID 30 (S): CB 60.920 60.920 62.948 -2.028 RESID 30 (S): H 9.338 9.338 8.604 0.734 RESID 31 (Q): N 122.307 122.307 120.099 2.208 RESID 31 (Q): HA 4.033 4.033 4.177 -0.144 RESID 31 (Q): C 177.569 177.569 176.547 1.022 RESID 31 (Q): CA 58.750 58.750 57.995 0.755 RESID 31 (Q): CB 27.810 27.810 28.022 -0.212 RESID 31 (Q): H 8.938 8.938 8.578 0.360 RESID 32 (A): N 119.987 119.987 121.638 -1.651 RESID 32 (A): HA 4.228 4.228 4.613 -0.385 RESID 32 (A): C 177.908 177.908 177.937 -0.029 RESID 32 (A): CA 53.010 53.010 51.010 2.000 RESID 32 (A): CB 18.890 18.890 18.982 -0.092 RESID 32 (A): H 7.477 7.477 7.623 -0.146 RESID 33 (L): N 117.867 117.867 116.287 1.580 RESID 33 (L): HA 4.122 4.122 3.999 0.123 RESID 33 (L): C 176.348 176.348 176.809 -0.461 RESID 33 (L): CA 56.280 56.280 57.110 -0.830 RESID 33 (L): CB 44.670 44.670 41.964 2.706 RESID 33 (L): H 7.269 7.269 7.396 -0.127 RESID 34 (L): N 114.642 114.642 114.992 -0.350 RESID 34 (L): HA 3.700 3.700 4.535 -0.835 RESID 34 (L): C 177.870 177.870 178.060 -0.190 RESID 34 (L): CA 55.400 55.400 54.326 1.074 RESID 34 (L): CB 42.350 42.350 43.525 -1.175 RESID 34 (L): H 7.915 7.915 7.643 0.272 RESID 35 (G): N 104.529 104.529 107.765 -3.236 RESID 35 (G): CA 44.610 44.610 45.237 -0.627 RESID 35 (G): H 7.650 7.650 8.112 -0.462 RESID 36 (P): HA 4.323 4.323 4.441 -0.118 RESID 36 (P): C 177.043 177.043 176.283 0.760 RESID 36 (P): CA 64.680 64.680 64.305 0.375 RESID 36 (P): CB 31.560 31.560 31.953 -0.393 RESID 37 (D): N 115.648 115.648 119.203 -3.555 RESID 37 (D): HA 4.496 4.496 4.587 -0.091 RESID 37 (D): C 177.279 177.279 177.577 -0.298 RESID 37 (D): CA 53.210 53.210 54.810 -1.600 RESID 37 (D): CB 40.190 40.190 41.134 -0.944 RESID 37 (D): H 8.500 8.500 8.128 0.372 RESID 38 (G): N 107.249 107.249 106.302 0.947 RESID 38 (G): C 172.445 172.445 173.616 -1.171 RESID 38 (G): CA 47.120 47.120 45.777 1.343 RESID 38 (G): H 8.084 8.084 8.073 0.011 RESID 39 (K): N 115.188 115.188 118.583 -3.395 RESID 39 (K): HA 5.389 5.389 5.359 0.030 RESID 39 (K): C 175.182 175.182 175.071 0.111 RESID 39 (K): CA 54.910 54.910 54.774 0.136 RESID 39 (K): CB 36.880 36.880 33.195 3.685 RESID 39 (K): H 7.244 7.244 7.414 -0.170 RESID 40 (V): N 120.767 120.767 115.846 4.921 RESID 40 (V): HA 4.362 4.362 4.778 -0.416 RESID 40 (V): C 171.344 171.344 174.365 -3.021 RESID 40 (V): CA 61.340 61.340 59.385 1.955 RESID 40 (V): CB 35.130 35.130 35.628 -0.498 RESID 40 (V): H 8.914 8.914 8.594 0.320 RESID 41 (I): N 127.866 127.866 120.157 7.709 RESID 41 (I): HA 4.729 4.729 4.453 0.276 RESID 41 (I): C 175.237 175.237 175.493 -0.256 RESID 41 (I): CA 59.910 59.910 60.727 -0.817 RESID 41 (I): CB 39.200 39.200 37.909 1.291 RESID 41 (I): H 8.114 8.114 8.217 -0.103 RESID 42 (I): N 126.986 126.986 129.609 -2.623 RESID 42 (I): HA 4.800 4.800 4.261 0.539 RESID 42 (I): C 175.187 175.187 174.967 0.220 RESID 42 (I): CA 58.830 58.830 60.721 -1.891 RESID 42 (I): CB 39.810 39.810 37.237 2.572 RESID 42 (I): H 9.249 9.249 8.910 0.339 RESID 43 (D): N 127.951 127.951 129.828 -1.877 RESID 43 (D): HA 4.971 4.971 4.683 0.288 RESID 43 (D): C 175.505 175.505 174.797 0.708 RESID 43 (D): CA 53.970 53.970 53.470 0.500 RESID 43 (D): CB 42.210 42.210 41.524 0.686 RESID 43 (D): H 8.800 8.800 8.516 0.284 RESID 44 (H): N 126.451 126.451 126.983 -0.532 RESID 44 (H): HA 5.196 5.196 4.861 0.335 RESID 44 (H): C 174.492 174.492 174.786 -0.294 RESID 44 (H): CA 54.660 54.660 55.838 -1.178 RESID 44 (H): CB 33.900 33.900 29.835 4.065 RESID 44 (H): H 9.194 9.194 8.390 0.804 RESID 45 (N): N 126.311 126.311 125.801 0.510 RESID 45 (N): HA 4.140 4.140 4.210 -0.070 RESID 45 (N): C 174.892 174.892 174.749 0.143 RESID 45 (N): CA 53.660 53.660 53.746 -0.086 RESID 45 (N): CB 37.190 37.190 36.392 0.798 RESID 45 (N): H 9.057 9.057 8.852 0.205 RESID 46 (G): N 105.469 105.469 103.748 1.721 RESID 46 (G): C 173.945 173.945 174.183 -0.238 RESID 46 (G): CA 45.440 45.440 45.195 0.245 RESID 46 (G): H 8.686 8.686 8.446 0.240 RESID 47 (Q): N 120.007 120.007 123.249 -3.242 RESID 47 (Q): HA 4.469 4.469 4.188 0.281 RESID 47 (Q): C 174.656 174.656 174.596 0.060 RESID 47 (Q): CA 54.150 54.150 55.080 -0.930 RESID 47 (Q): CB 31.070 31.070 28.671 2.399 RESID 47 (Q): H 7.841 7.841 7.661 0.180 RESID 48 (E): N 123.081 123.081 123.371 -0.290 RESID 48 (E): HA 4.739 4.739 5.021 -0.282 RESID 48 (E): C 175.877 175.877 175.367 0.510 RESID 48 (E): CA 56.170 56.170 54.288 1.881 RESID 48 (E): CB 30.730 30.730 30.936 -0.206 RESID 48 (E): H 8.505 8.505 8.369 0.136 RESID 49 (Y): N 124.226 124.226 120.474 3.752 RESID 49 (Y): HA 4.760 4.760 4.763 -0.003 RESID 49 (Y): C 174.098 174.098 174.228 -0.130 RESID 49 (Y): CA 56.860 56.860 55.755 1.105 RESID 49 (Y): CB 41.520 41.520 40.705 0.815 RESID 49 (Y): H 9.086 9.086 8.486 0.600 RESID 50 (L): N 123.506 123.506 124.440 -0.934 RESID 50 (L): HA 4.841 4.841 4.799 0.042 RESID 50 (L): C 174.459 174.459 174.918 -0.459 RESID 50 (L): CA 53.840 53.840 54.610 -0.770 RESID 50 (L): CB 43.930 43.930 42.988 0.942 RESID 50 (L): H 9.147 9.147 8.611 0.536 RESID 51 (L): N 129.785 129.785 128.064 1.721 RESID 51 (L): HA 5.233 5.233 5.301 -0.068 RESID 51 (L): C 174.246 174.246 174.378 -0.132 RESID 51 (L): CA 52.940 52.940 53.009 -0.069 RESID 51 (L): CB 43.890 43.890 45.891 -2.001 RESID 51 (L): H 8.803 8.803 9.035 -0.232 RESID 52 (R): N 121.867 121.867 122.989 -1.122 RESID 52 (R): HA 5.292 5.292 5.164 0.128 RESID 52 (R): C 173.561 173.561 175.125 -1.564 RESID 52 (R): CA 53.220 53.220 54.014 -0.794 RESID 52 (R): CB 34.560 34.560 33.785 0.775 RESID 52 (R): H 8.740 8.740 8.650 0.090 RESID 53 (K): N 118.467 118.467 125.940 -7.473 RESID 53 (K): HA 5.160 5.160 4.607 0.553 RESID 53 (K): C 176.879 176.879 176.657 0.222 RESID 53 (K): CA 53.660 53.660 56.322 -2.662 RESID 53 (K): CB 33.800 33.800 32.043 1.757 RESID 53 (K): H 7.912 7.912 8.314 -0.402 RESID 54 (T): N 114.428 114.428 116.882 -2.454 RESID 54 (T): HA 4.703 4.703 4.325 0.378 RESID 54 (T): CA 59.430 59.430 62.085 -2.655 RESID 54 (T): CB 71.730 71.730 70.356 1.374 RESID 54 (T): H 8.753 8.753 8.323 0.430 RESID 56 (A): HA 4.355 4.355 4.220 0.135 RESID 56 (A): C 177.569 177.569 178.084 -0.515 RESID 56 (A): CA 52.030 52.030 52.432 -0.402 RESID 56 (A): CB 18.900 18.900 18.711 0.189 RESID 57 (G): N 106.509 106.509 105.980 0.529 RESID 57 (G): C 174.678 174.678 173.941 0.737 RESID 57 (G): CA 45.600 45.600 44.929 0.671 RESID 57 (G): H 7.961 7.961 7.869 0.092 RESID 58 (K): N 118.787 118.787 118.523 0.264 RESID 58 (K): HA 4.628 4.628 4.641 -0.013 RESID 58 (K): C 174.755 174.755 174.845 -0.090 RESID 58 (K): CA 54.660 54.660 54.304 0.356 RESID 58 (K): CB 33.950 33.950 36.638 -2.688 RESID 58 (K): H 7.064 7.064 7.870 -0.806 RESID 59 (L): N 117.082 117.082 119.732 -2.650 RESID 59 (L): HA 4.780 4.780 5.101 -0.321 RESID 59 (L): C 174.903 174.903 176.220 -1.317 RESID 59 (L): CA 53.120 53.120 53.434 -0.314 RESID 59 (L): CB 44.090 44.090 43.838 0.252 RESID 59 (L): H 6.661 6.661 8.307 -1.646 RESID 60 (L): N 121.360 121.360 125.153 -3.793 RESID 60 (L): HA 4.355 4.355 4.630 -0.275 RESID 60 (L): C 174.005 174.005 174.646 -0.641 RESID 60 (L): CA 53.830 53.830 54.337 -0.507 RESID 60 (L): CB 47.040 47.040 44.656 2.384 RESID 60 (L): H 8.457 8.457 8.491 -0.034 RESID 61 (L): N 127.886 127.886 129.698 -1.812 RESID 61 (L): HA 5.446 5.446 5.025 0.421 RESID 61 (L): C 175.910 175.910 176.371 -0.461 RESID 61 (L): CA 53.280 53.280 53.891 -0.611 RESID 61 (L): CB 45.970 45.970 41.072 4.898 RESID 61 (L): H 8.556 8.556 8.674 -0.118 RESID 62 (T): N 120.607 120.607 117.879 2.728 RESID 62 (T): HA 4.749 4.749 4.788 -0.039 RESID 62 (T): C 171.903 171.903 173.230 -1.327 RESID 62 (T): CA 60.240 60.240 60.849 -0.609 RESID 62 (T): CB 71.970 71.970 70.264 1.706 RESID 62 (T): H 9.281 9.281 8.824 0.457 N HA C CA CB H RESID 4 (M): 2.237 0.264 0.699 -1.882 0.670 0.121 RESID 5 (D): 1.423 -0.108 1.372 -0.339 0.475 -0.468 RESID 6 (N): -1.953 0.176 1.567 -0.501 -0.380 -0.333 RESID 7 (T): -3.805 -0.518 1.015 0.245 0.069 -0.230 RESID 8 (E): -0.838 -0.437 1.658 0.187 -0.711 -0.326 RESID 9 (L): 2.589 -0.369 ----- 0.374 -1.357 -0.294 RESID 10 (P): ----- -0.106 0.150 0.011 -0.394 ----- RESID 11 (H): -1.648 0.091 ----- -0.953 -0.529 0.100 RESID 12 (P): ----- -0.049 0.693 0.022 -0.218 ----- RESID 13 (K): -3.964 -0.214 0.213 0.833 -0.075 0.169 RESID 14 (E): -1.842 -0.223 0.114 0.943 -0.270 -0.179 RESID 15 (I): -4.296 -0.086 0.366 0.472 1.851 -0.331 RESID 16 (D): -0.350 0.190 1.297 -0.417 -0.453 0.105 RESID 17 (N): 0.970 -0.249 1.876 0.624 -1.016 0.066 RESID 18 (E): 0.086 -0.246 0.418 0.254 -0.287 -0.381 RESID 19 (T): -0.877 -0.189 -0.634 -0.556 0.030 0.120 RESID 20 (L): -2.241 -0.258 0.509 0.540 -0.819 -0.409 RESID 21 (L): 2.629 -0.214 ----- 0.108 -0.206 -0.065 RESID 22 (P): ----- -0.224 -1.128 -0.058 0.017 ----- RESID 23 (A): -1.401 0.164 1.067 -2.007 0.036 -0.391 RESID 24 (A): 5.684 -0.131 1.213 -0.193 -0.822 0.350 RESID 25 (E): 0.124 -0.174 0.234 1.538 0.808 -0.060 RESID 26 (R): 0.637 -0.062 -0.503 1.124 1.616 0.585 RESID 27 (R): -4.066 0.616 -0.888 -1.526 4.834 -0.250 RESID 28 (V): -0.544 -0.135 -1.962 0.393 -0.336 0.612 RESID 29 (N): 3.454 0.201 0.437 -1.118 1.241 0.225 RESID 30 (S): 7.348 -0.443 -0.438 0.163 -2.028 0.734 RESID 31 (Q): 2.208 -0.144 1.022 0.755 -0.212 0.360 RESID 32 (A): -1.651 -0.385 -0.029 2.000 -0.092 -0.146 RESID 33 (L): 1.580 0.123 -0.461 -0.830 2.706 -0.127 RESID 34 (L): -0.350 -0.835 -0.190 1.074 -1.175 0.272 RESID 35 (G): -3.236 ----- ----- -0.627 ----- -0.462 RESID 36 (P): ----- -0.118 0.760 0.375 -0.393 ----- RESID 37 (D): -3.555 -0.091 -0.298 -1.600 -0.944 0.372 RESID 38 (G): 0.947 ----- -1.171 1.343 ----- 0.011 RESID 39 (K): -3.395 0.030 0.111 0.136 3.685 -0.170 RESID 40 (V): 4.921 -0.416 -3.021 1.955 -0.498 0.320 RESID 41 (I): 7.709 0.276 -0.256 -0.817 1.291 -0.103 RESID 42 (I): -2.623 0.539 0.220 -1.891 2.572 0.339 RESID 43 (D): -1.877 0.288 0.708 0.500 0.686 0.284 RESID 44 (H): -0.532 0.335 -0.294 -1.178 4.065 0.804 RESID 45 (N): 0.510 -0.070 0.143 -0.086 0.798 0.205 RESID 46 (G): 1.721 ----- -0.238 0.245 ----- 0.240 RESID 47 (Q): -3.242 0.281 0.060 -0.930 2.399 0.180 RESID 48 (E): -0.290 -0.282 0.510 1.881 -0.206 0.136 RESID 49 (Y): 3.752 -0.003 -0.130 1.105 0.815 0.600 RESID 50 (L): -0.934 0.042 -0.459 -0.770 0.942 0.536 RESID 51 (L): 1.721 -0.068 -0.132 -0.069 -2.001 -0.232 RESID 52 (R): -1.122 0.128 -1.564 -0.794 0.775 0.090 RESID 53 (K): -7.473 0.553 0.222 -2.662 1.757 -0.402 RESID 54 (T): -2.454 0.378 ----- -2.655 1.374 0.430 RESID 56 (A): ----- 0.135 -0.515 -0.402 0.189 ----- RESID 57 (G): 0.529 ----- 0.737 0.671 ----- 0.092 RESID 58 (K): 0.264 -0.013 -0.090 0.356 -2.688 -0.806 RESID 59 (L): -2.650 -0.321 -1.317 -0.314 0.252 -1.646 RESID 60 (L): -3.793 -0.275 -0.641 -0.507 2.384 -0.034 RESID 61 (L): -1.812 0.421 -0.461 -0.611 4.898 -0.118 RESID 62 (T): 2.728 -0.039 -1.327 -0.609 1.706 0.457 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 53 Average Difference: 0.246 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 63 Average Difference: -0.006 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 54 Average Difference: -0.016 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 59 Average Difference: 0.102 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.645 ppm Count: 55 Average Difference: -0.482 +/- 1.587 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 53 Average Difference: -0.018 +/- 0.419 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.499 -0.213 RESID 3 (R): C 176.261 176.261 175.257 1.004 RESID 3 (R): CA 56.230 56.230 55.965 0.265 RESID 3 (R): CB 30.760 30.760 30.222 0.538 RESID 4 (M): N 121.127 121.127 124.234 -3.107 RESID 4 (M): HA 4.392 4.392 4.698 -0.306 RESID 4 (M): C 175.779 175.779 175.053 0.726 RESID 4 (M): CA 55.440 55.440 55.499 -0.059 RESID 4 (M): CB 32.820 32.820 33.531 -0.711 RESID 4 (M): H 8.318 8.318 8.437 -0.119 RESID 5 (D): N 121.087 121.087 125.080 -3.993 RESID 5 (D): HA 4.522 4.522 4.787 -0.265 RESID 5 (D): C 175.850 175.850 174.483 1.367 RESID 5 (D): CA 54.220 54.220 54.771 -0.551 RESID 5 (D): CB 41.200 41.200 42.896 -1.696 RESID 5 (D): H 8.247 8.247 8.695 -0.448 RESID 6 (N): N 119.267 119.267 121.298 -2.031 RESID 6 (N): HA 4.664 4.664 4.787 -0.123 RESID 6 (N): C 175.478 175.478 174.683 0.795 RESID 6 (N): CA 53.370 53.370 53.050 0.320 RESID 6 (N): CB 38.520 38.520 38.961 -0.441 RESID 6 (N): H 8.320 8.320 8.495 -0.175 RESID 7 (T): N 114.228 114.228 114.678 -0.450 RESID 7 (T): HA 4.179 4.179 4.226 -0.047 RESID 7 (T): C 174.476 174.476 174.516 -0.040 RESID 7 (T): CA 62.340 62.340 62.965 -0.625 RESID 7 (T): CB 69.650 69.650 68.264 1.385 RESID 7 (T): H 8.111 8.111 8.207 -0.096 RESID 8 (E): N 122.962 122.962 124.570 -1.608 RESID 8 (E): HA 4.223 4.223 4.545 -0.322 RESID 8 (E): C 176.020 176.020 175.488 0.532 RESID 8 (E): CA 56.230 56.230 54.780 1.450 RESID 8 (E): CB 30.260 30.260 31.784 -1.524 RESID 8 (E): H 8.256 8.256 8.271 -0.015 RESID 9 (L): N 124.766 124.766 123.762 1.004 RESID 9 (L): HA 4.483 4.483 4.490 -0.007 RESID 9 (L): CA 53.170 53.170 53.872 -0.702 RESID 9 (L): CB 41.590 41.590 41.474 0.116 RESID 9 (L): H 8.130 8.130 8.432 -0.302 RESID 10 (P): HA 4.292 4.292 4.548 -0.256 RESID 10 (P): C 176.337 176.337 175.783 0.554 RESID 10 (P): CA 62.850 62.850 63.722 -0.872 RESID 10 (P): CB 31.920 31.920 30.623 1.297 RESID 11 (H): N 120.147 120.147 120.690 -0.543 RESID 11 (H): HA 4.825 4.825 4.785 0.040 RESID 11 (H): CA 53.430 53.430 53.978 -0.548 RESID 11 (H): CB 29.370 29.370 32.927 -3.557 RESID 11 (H): H 8.329 8.329 8.017 0.312 RESID 12 (P): HA 4.327 4.327 4.655 -0.328 RESID 12 (P): C 176.731 176.731 176.321 0.410 RESID 12 (P): CA 63.190 63.190 62.570 0.620 RESID 12 (P): CB 32.110 32.110 32.886 -0.776 RESID 13 (K): N 121.927 121.927 120.921 1.006 RESID 13 (K): HA 4.201 4.201 4.269 -0.068 RESID 13 (K): C 176.622 176.622 176.051 0.571 RESID 13 (K): CA 56.600 56.600 56.362 0.238 RESID 13 (K): CB 33.020 33.020 31.006 2.014 RESID 13 (K): H 8.472 8.472 8.505 -0.033 RESID 14 (E): N 122.532 122.532 123.192 -0.660 RESID 14 (E): HA 4.205 4.205 4.218 -0.013 RESID 14 (E): C 176.326 176.326 176.511 -0.185 RESID 14 (E): CA 56.570 56.570 56.213 0.357 RESID 14 (E): CB 30.100 30.100 30.039 0.061 RESID 14 (E): H 8.442 8.442 8.198 0.244 RESID 15 (I): N 121.207 121.207 127.411 -6.204 RESID 15 (I): HA 4.067 4.067 4.010 0.057 RESID 15 (I): C 175.680 175.680 175.485 0.195 RESID 15 (I): CA 60.960 60.960 61.498 -0.538 RESID 15 (I): CB 38.850 38.850 37.573 1.277 RESID 15 (I): H 8.068 8.068 8.568 -0.500 RESID 16 (D): N 124.246 124.246 128.404 -4.158 RESID 16 (D): HA 4.524 4.524 4.768 -0.244 RESID 16 (D): C 175.965 175.965 174.917 1.048 RESID 16 (D): CA 54.550 54.550 53.828 0.722 RESID 16 (D): CB 40.970 40.970 41.925 -0.955 RESID 16 (D): H 8.284 8.284 8.215 0.069 RESID 17 (N): N 119.667 119.667 122.266 -2.599 RESID 17 (N): HA 4.577 4.577 4.755 -0.178 RESID 17 (N): C 175.417 175.417 175.373 0.044 RESID 17 (N): CA 53.690 53.690 53.158 0.532 RESID 17 (N): CB 38.800 38.800 39.061 -0.261 RESID 17 (N): H 8.317 8.317 8.587 -0.270 RESID 18 (E): N 120.842 120.842 123.688 -2.846 RESID 18 (E): HA 4.197 4.197 4.487 -0.290 RESID 18 (E): C 176.704 176.704 176.192 0.512 RESID 18 (E): CA 56.770 56.770 55.352 1.418 RESID 18 (E): CB 30.100 30.100 28.883 1.217 RESID 18 (E): H 8.407 8.407 8.678 -0.271 RESID 19 (T): N 115.248 115.248 116.092 -0.844 RESID 19 (T): HA 4.177 4.177 4.199 -0.022 RESID 19 (T): C 174.186 174.186 175.242 -1.056 RESID 19 (T): CA 62.250 62.250 62.282 -0.033 RESID 19 (T): CB 69.650 69.650 69.718 -0.068 RESID 19 (T): H 8.074 8.074 7.810 0.264 RESID 20 (L): N 124.826 124.826 124.639 0.187 RESID 20 (L): HA 4.264 4.264 4.390 -0.126 RESID 20 (L): C 176.698 176.698 177.185 -0.487 RESID 20 (L): CA 54.580 54.580 54.804 -0.224 RESID 20 (L): CB 42.110 42.110 42.273 -0.163 RESID 20 (L): H 8.074 8.074 8.298 -0.224 RESID 21 (L): N 124.466 124.466 122.269 2.197 RESID 21 (L): HA 4.512 4.512 4.657 -0.145 RESID 21 (L): CA 52.580 52.580 52.993 -0.413 RESID 21 (L): CB 41.860 41.860 41.821 0.039 RESID 21 (L): H 8.088 8.088 8.230 -0.142 RESID 22 (P): HA 4.292 4.292 4.563 -0.271 RESID 22 (P): C 176.540 176.540 177.150 -0.610 RESID 22 (P): CA 62.910 62.910 62.576 0.334 RESID 22 (P): CB 32.130 32.130 32.252 -0.122 RESID 23 (A): N 124.451 124.451 125.184 -0.733 RESID 23 (A): HA 4.158 4.158 4.282 -0.124 RESID 23 (A): C 177.005 177.005 176.302 0.703 RESID 23 (A): CA 52.230 52.230 52.974 -0.744 RESID 23 (A): CB 19.310 19.310 19.392 -0.082 RESID 23 (A): H 8.314 8.314 8.537 -0.223 RESID 24 (A): N 121.792 121.792 119.434 2.358 RESID 24 (A): HA 4.256 4.256 4.476 -0.220 RESID 24 (A): C 177.065 177.065 175.161 1.904 RESID 24 (A): CA 51.850 51.850 51.633 0.217 RESID 24 (A): CB 20.300 20.300 20.813 -0.513 RESID 24 (A): H 7.994 7.994 7.786 0.208 RESID 25 (E): N 120.287 120.287 119.952 0.335 RESID 25 (E): HA 4.126 4.126 4.314 -0.188 RESID 25 (E): C 176.233 176.233 176.684 -0.451 RESID 25 (E): CA 56.810 56.810 55.715 1.095 RESID 25 (E): CB 30.240 30.240 29.884 0.357 RESID 25 (E): H 8.404 8.404 8.647 -0.243 RESID 26 (R): N 123.246 123.246 122.593 0.653 RESID 26 (R): HA 4.335 4.335 4.343 -0.008 RESID 26 (R): C 174.514 174.514 175.209 -0.695 RESID 26 (R): CA 56.180 56.180 55.015 1.165 RESID 26 (R): CB 31.340 31.340 29.481 1.859 RESID 26 (R): H 8.598 8.598 8.031 0.567 RESID 27 (R): N 123.563 123.563 127.520 -3.957 RESID 27 (R): HA 5.444 5.444 4.484 0.960 RESID 27 (R): C 175.308 175.308 175.926 -0.618 RESID 27 (R): CA 54.170 54.170 56.465 -2.295 RESID 27 (R): CB 34.500 34.500 29.726 4.774 RESID 27 (R): H 8.230 8.230 8.241 -0.011 RESID 28 (V): N 120.927 120.927 120.388 0.539 RESID 28 (V): HA 4.435 4.435 4.565 -0.130 RESID 28 (V): C 173.178 173.178 174.329 -1.151 RESID 28 (V): CA 59.790 59.790 59.239 0.551 RESID 28 (V): CB 35.510 35.510 36.212 -0.702 RESID 28 (V): H 9.062 9.062 8.759 0.303 RESID 29 (N): N 124.526 124.526 122.490 2.036 RESID 29 (N): HA 5.153 5.153 5.131 0.022 RESID 29 (N): C 177.848 177.848 177.445 0.403 RESID 29 (N): CA 53.160 53.160 53.435 -0.275 RESID 29 (N): CB 40.090 40.090 39.293 0.797 RESID 29 (N): H 8.779 8.779 8.602 0.177 RESID 30 (S): N 123.081 123.081 117.230 5.851 RESID 30 (S): HA 3.730 3.730 3.987 -0.257 RESID 30 (S): C 175.833 175.833 176.581 -0.748 RESID 30 (S): CA 62.010 62.010 62.005 0.005 RESID 30 (S): CB 60.920 60.920 62.725 -1.805 RESID 30 (S): H 9.338 9.338 8.426 0.912 RESID 31 (Q): N 122.307 122.307 120.668 1.639 RESID 31 (Q): HA 4.033 4.033 4.104 -0.071 RESID 31 (Q): C 177.569 177.569 176.548 1.021 RESID 31 (Q): CA 58.750 58.750 58.333 0.417 RESID 31 (Q): CB 27.810 27.810 28.472 -0.662 RESID 31 (Q): H 8.938 8.938 8.535 0.403 RESID 32 (A): N 119.987 119.987 120.595 -0.608 RESID 32 (A): HA 4.228 4.228 4.579 -0.351 RESID 32 (A): C 177.908 177.908 178.066 -0.158 RESID 32 (A): CA 53.010 53.010 51.064 1.946 RESID 32 (A): CB 18.890 18.890 18.500 0.390 RESID 32 (A): H 7.477 7.477 7.616 -0.139 RESID 33 (L): N 117.867 117.867 117.255 0.612 RESID 33 (L): HA 4.122 4.122 4.015 0.107 RESID 33 (L): C 176.348 176.348 176.434 -0.086 RESID 33 (L): CA 56.280 56.280 57.059 -0.779 RESID 33 (L): CB 44.670 44.670 42.211 2.459 RESID 33 (L): H 7.269 7.269 7.358 -0.089 RESID 34 (L): N 114.642 114.642 113.938 0.704 RESID 34 (L): HA 3.700 3.700 4.586 -0.886 RESID 34 (L): C 177.870 177.870 177.870 0.000 RESID 34 (L): CA 55.400 55.400 54.233 1.167 RESID 34 (L): CB 42.350 42.350 44.146 -1.796 RESID 34 (L): H 7.915 7.915 7.578 0.337 RESID 35 (G): N 104.529 104.529 108.567 -4.038 RESID 35 (G): CA 44.610 44.610 45.303 -0.693 RESID 35 (G): H 7.650 7.650 8.202 -0.552 RESID 36 (P): HA 4.323 4.323 4.566 -0.243 RESID 36 (P): C 177.043 177.043 176.109 0.934 RESID 36 (P): CA 64.680 64.680 63.543 1.137 RESID 36 (P): CB 31.560 31.560 31.921 -0.361 RESID 37 (D): N 115.648 115.648 119.636 -3.988 RESID 37 (D): HA 4.496 4.496 4.585 -0.089 RESID 37 (D): C 177.279 177.279 177.321 -0.042 RESID 37 (D): CA 53.210 53.210 54.792 -1.582 RESID 37 (D): CB 40.190 40.190 42.603 -2.413 RESID 37 (D): H 8.500 8.500 7.778 0.722 RESID 38 (G): N 107.249 107.249 108.354 -1.105 RESID 38 (G): C 172.445 172.445 173.281 -0.836 RESID 38 (G): CA 47.120 47.120 45.131 1.989 RESID 38 (G): H 8.084 8.084 8.167 -0.083 RESID 39 (K): N 115.188 115.188 121.361 -6.173 RESID 39 (K): HA 5.389 5.389 5.325 0.064 RESID 39 (K): C 175.182 175.182 175.198 -0.016 RESID 39 (K): CA 54.910 54.910 55.104 -0.194 RESID 39 (K): CB 36.880 36.880 34.234 2.646 RESID 39 (K): H 7.244 7.244 7.993 -0.749 RESID 40 (V): N 120.767 120.767 116.033 4.734 RESID 40 (V): HA 4.362 4.362 4.803 -0.441 RESID 40 (V): C 171.344 171.344 174.163 -2.819 RESID 40 (V): CA 61.340 61.340 58.913 2.426 RESID 40 (V): CB 35.130 35.130 35.941 -0.811 RESID 40 (V): H 8.914 8.914 8.559 0.355 RESID 41 (I): N 127.866 127.866 120.247 7.619 RESID 41 (I): HA 4.729 4.729 4.328 0.401 RESID 41 (I): C 175.237 175.237 175.171 0.066 RESID 41 (I): CA 59.910 59.910 60.698 -0.788 RESID 41 (I): CB 39.200 39.200 38.098 1.102 RESID 41 (I): H 8.114 8.114 8.161 -0.047 RESID 42 (I): N 126.986 126.986 129.965 -2.979 RESID 42 (I): HA 4.800 4.800 4.544 0.256 RESID 42 (I): C 175.187 175.187 175.134 0.053 RESID 42 (I): CA 58.830 58.830 59.969 -1.139 RESID 42 (I): CB 39.810 39.810 37.532 2.278 RESID 42 (I): H 9.249 9.249 8.665 0.584 RESID 43 (D): N 127.951 127.951 129.914 -1.963 RESID 43 (D): HA 4.971 4.971 4.962 0.009 RESID 43 (D): C 175.505 175.505 174.986 0.519 RESID 43 (D): CA 53.970 53.970 53.721 0.249 RESID 43 (D): CB 42.210 42.210 42.457 -0.247 RESID 43 (D): H 8.800 8.800 8.632 0.168 RESID 44 (H): N 126.451 126.451 126.313 0.138 RESID 44 (H): HA 5.196 5.196 4.802 0.394 RESID 44 (H): C 174.492 174.492 174.128 0.364 RESID 44 (H): CA 54.660 54.660 56.324 -1.664 RESID 44 (H): CB 33.900 33.900 33.152 0.748 RESID 44 (H): H 9.194 9.194 8.535 0.659 RESID 45 (N): N 126.311 126.311 123.908 2.403 RESID 45 (N): HA 4.140 4.140 4.256 -0.116 RESID 45 (N): C 174.892 174.892 175.161 -0.269 RESID 45 (N): CA 53.660 53.660 53.517 0.143 RESID 45 (N): CB 37.190 37.190 37.939 -0.749 RESID 45 (N): H 9.057 9.057 8.799 0.258 RESID 46 (G): N 105.469 105.469 102.596 2.873 RESID 46 (G): C 173.945 173.945 174.389 -0.444 RESID 46 (G): CA 45.440 45.440 45.013 0.427 RESID 46 (G): H 8.686 8.686 8.507 0.179 RESID 47 (Q): N 120.007 120.007 118.735 1.272 RESID 47 (Q): HA 4.469 4.469 4.635 -0.166 RESID 47 (Q): C 174.656 174.656 173.679 0.977 RESID 47 (Q): CA 54.150 54.150 54.111 0.039 RESID 47 (Q): CB 31.070 31.070 31.831 -0.761 RESID 47 (Q): H 7.841 7.841 7.739 0.102 RESID 48 (E): N 123.081 123.081 118.671 4.410 RESID 48 (E): HA 4.739 4.739 5.081 -0.342 RESID 48 (E): C 175.877 175.877 174.925 0.952 RESID 48 (E): CA 56.170 56.170 54.336 1.834 RESID 48 (E): CB 30.730 30.730 32.634 -1.904 RESID 48 (E): H 8.505 8.505 8.447 0.058 RESID 49 (Y): N 124.226 124.226 118.592 5.634 RESID 49 (Y): HA 4.760 4.760 4.894 -0.134 RESID 49 (Y): C 174.098 174.098 174.763 -0.665 RESID 49 (Y): CA 56.860 56.860 55.577 1.283 RESID 49 (Y): CB 41.520 41.520 40.346 1.174 RESID 49 (Y): H 9.086 9.086 8.327 0.759 RESID 50 (L): N 123.506 123.506 127.065 -3.559 RESID 50 (L): HA 4.841 4.841 4.856 -0.015 RESID 50 (L): C 174.459 174.459 175.205 -0.746 RESID 50 (L): CA 53.840 53.840 54.593 -0.753 RESID 50 (L): CB 43.930 43.930 41.912 2.018 RESID 50 (L): H 9.147 9.147 8.644 0.503 RESID 51 (L): N 129.785 129.785 130.252 -0.467 RESID 51 (L): HA 5.233 5.233 5.160 0.073 RESID 51 (L): C 174.246 174.246 174.298 -0.052 RESID 51 (L): CA 52.940 52.940 53.065 -0.125 RESID 51 (L): CB 43.890 43.890 44.359 -0.469 RESID 51 (L): H 8.803 8.803 8.686 0.117 RESID 52 (R): N 121.867 121.867 125.184 -3.317 RESID 52 (R): HA 5.292 5.292 5.184 0.108 RESID 52 (R): C 173.561 173.561 175.396 -1.835 RESID 52 (R): CA 53.220 53.220 53.426 -0.206 RESID 52 (R): CB 34.560 34.560 33.034 1.526 RESID 52 (R): H 8.740 8.740 8.680 0.060 RESID 53 (K): N 118.467 118.467 127.903 -9.436 RESID 53 (K): HA 5.160 5.160 4.642 0.518 RESID 53 (K): C 176.879 176.879 176.949 -0.070 RESID 53 (K): CA 53.660 53.660 56.142 -2.482 RESID 53 (K): CB 33.800 33.800 31.593 2.207 RESID 53 (K): H 7.912 7.912 8.247 -0.335 RESID 54 (T): N 114.428 114.428 116.431 -2.003 RESID 54 (T): HA 4.703 4.703 4.293 0.410 RESID 54 (T): CA 59.430 59.430 61.522 -2.092 RESID 54 (T): CB 71.730 71.730 70.121 1.609 RESID 54 (T): H 8.753 8.753 8.286 0.467 RESID 56 (A): HA 4.355 4.355 4.265 0.090 RESID 56 (A): C 177.569 177.569 177.891 -0.322 RESID 56 (A): CA 52.030 52.030 52.042 -0.012 RESID 56 (A): CB 18.900 18.900 18.788 0.112 RESID 57 (G): N 106.509 106.509 106.512 -0.003 RESID 57 (G): C 174.678 174.678 174.006 0.672 RESID 57 (G): CA 45.600 45.600 45.077 0.523 RESID 57 (G): H 7.961 7.961 7.902 0.059 RESID 58 (K): N 118.787 118.787 118.543 0.244 RESID 58 (K): HA 4.628 4.628 4.636 -0.008 RESID 58 (K): C 174.755 174.755 174.842 -0.087 RESID 58 (K): CA 54.660 54.660 54.146 0.514 RESID 58 (K): CB 33.950 33.950 36.576 -2.626 RESID 58 (K): H 7.064 7.064 7.877 -0.813 RESID 59 (L): N 117.082 117.082 120.029 -2.947 RESID 59 (L): HA 4.780 4.780 4.823 -0.043 RESID 59 (L): C 174.903 174.903 176.166 -1.263 RESID 59 (L): CA 53.120 53.120 53.740 -0.620 RESID 59 (L): CB 44.090 44.090 43.555 0.535 RESID 59 (L): H 6.661 6.661 8.331 -1.670 RESID 60 (L): N 121.360 121.360 126.259 -4.899 RESID 60 (L): HA 4.355 4.355 4.665 -0.310 RESID 60 (L): C 174.005 174.005 174.562 -0.557 RESID 60 (L): CA 53.830 53.830 54.116 -0.286 RESID 60 (L): CB 47.040 47.040 44.446 2.594 RESID 60 (L): H 8.457 8.457 8.617 -0.160 RESID 61 (L): N 127.886 127.886 130.329 -2.443 RESID 61 (L): HA 5.446 5.446 4.898 0.548 RESID 61 (L): C 175.910 175.910 176.542 -0.632 RESID 61 (L): CA 53.280 53.280 54.151 -0.871 RESID 61 (L): CB 45.970 45.970 41.286 4.684 RESID 61 (L): H 8.556 8.556 8.661 -0.105 RESID 62 (T): N 120.607 120.607 120.094 0.513 RESID 62 (T): HA 4.749 4.749 4.703 0.046 RESID 62 (T): C 171.903 171.903 173.518 -1.615 RESID 62 (T): CA 60.240 60.240 60.685 -0.445 RESID 62 (T): CB 71.970 71.970 71.812 0.158 RESID 62 (T): H 9.281 9.281 9.086 0.195 N HA C CA CB H RESID 4 (M): -3.107 -0.306 0.726 -0.059 -0.711 -0.119 RESID 5 (D): -3.993 -0.265 1.367 -0.551 -1.696 -0.448 RESID 6 (N): -2.031 -0.123 0.795 0.320 -0.441 -0.175 RESID 7 (T): -0.450 -0.047 -0.040 -0.625 1.385 -0.096 RESID 8 (E): -1.608 -0.322 0.532 1.450 -1.524 -0.015 RESID 9 (L): 1.004 -0.007 ----- -0.702 0.116 -0.302 RESID 10 (P): ----- -0.256 0.554 -0.872 1.297 ----- RESID 11 (H): -0.543 0.040 ----- -0.548 -3.557 0.312 RESID 12 (P): ----- -0.328 0.410 0.620 -0.776 ----- RESID 13 (K): 1.006 -0.068 0.571 0.238 2.014 -0.033 RESID 14 (E): -0.660 -0.013 -0.185 0.357 0.061 0.244 RESID 15 (I): -6.204 0.057 0.195 -0.538 1.277 -0.500 RESID 16 (D): -4.158 -0.244 1.048 0.722 -0.955 0.069 RESID 17 (N): -2.599 -0.178 0.044 0.532 -0.261 -0.270 RESID 18 (E): -2.846 -0.290 0.512 1.418 1.217 -0.271 RESID 19 (T): -0.844 -0.022 -1.056 -0.033 -0.068 0.264 RESID 20 (L): 0.187 -0.126 -0.487 -0.224 -0.163 -0.224 RESID 21 (L): 2.197 -0.145 ----- -0.413 0.039 -0.142 RESID 22 (P): ----- -0.271 -0.610 0.334 -0.122 ----- RESID 23 (A): -0.733 -0.124 0.703 -0.744 -0.082 -0.223 RESID 24 (A): 2.358 -0.220 1.904 0.217 -0.513 0.208 RESID 25 (E): 0.335 -0.188 -0.451 1.095 0.357 -0.243 RESID 26 (R): 0.653 -0.008 -0.695 1.165 1.859 0.567 RESID 27 (R): -3.957 0.960 -0.618 -2.295 4.774 -0.011 RESID 28 (V): 0.539 -0.130 -1.151 0.551 -0.702 0.303 RESID 29 (N): 2.036 0.022 0.403 -0.275 0.797 0.177 RESID 30 (S): 5.851 -0.257 -0.748 0.005 -1.805 0.912 RESID 31 (Q): 1.639 -0.071 1.021 0.417 -0.662 0.403 RESID 32 (A): -0.608 -0.351 -0.158 1.946 0.390 -0.139 RESID 33 (L): 0.612 0.107 -0.086 -0.779 2.459 -0.089 RESID 34 (L): 0.704 -0.886 0.000 1.167 -1.796 0.337 RESID 35 (G): -4.038 ----- ----- -0.693 ----- -0.552 RESID 36 (P): ----- -0.243 0.934 1.137 -0.361 ----- RESID 37 (D): -3.988 -0.089 -0.042 -1.582 -2.413 0.722 RESID 38 (G): -1.105 ----- -0.836 1.989 ----- -0.083 RESID 39 (K): -6.173 0.064 -0.016 -0.194 2.646 -0.749 RESID 40 (V): 4.734 -0.441 -2.819 2.426 -0.811 0.355 RESID 41 (I): 7.619 0.401 0.066 -0.788 1.102 -0.047 RESID 42 (I): -2.979 0.256 0.053 -1.139 2.278 0.584 RESID 43 (D): -1.963 0.009 0.519 0.249 -0.247 0.168 RESID 44 (H): 0.138 0.394 0.364 -1.664 0.748 0.659 RESID 45 (N): 2.403 -0.116 -0.269 0.143 -0.749 0.258 RESID 46 (G): 2.873 ----- -0.444 0.427 ----- 0.179 RESID 47 (Q): 1.272 -0.166 0.977 0.039 -0.761 0.102 RESID 48 (E): 4.410 -0.342 0.952 1.834 -1.904 0.058 RESID 49 (Y): 5.634 -0.134 -0.665 1.283 1.174 0.759 RESID 50 (L): -3.559 -0.015 -0.746 -0.753 2.018 0.503 RESID 51 (L): -0.467 0.073 -0.052 -0.125 -0.469 0.117 RESID 52 (R): -3.317 0.108 -1.835 -0.206 1.526 0.060 RESID 53 (K): -9.436 0.518 -0.070 -2.482 2.207 -0.335 RESID 54 (T): -2.003 0.410 ----- -2.092 1.609 0.467 RESID 56 (A): ----- 0.090 -0.322 -0.012 0.112 ----- RESID 57 (G): -0.003 ----- 0.672 0.523 ----- 0.059 RESID 58 (K): 0.244 -0.008 -0.087 0.514 -2.626 -0.813 RESID 59 (L): -2.947 -0.043 -1.263 -0.620 0.535 -1.670 RESID 60 (L): -4.899 -0.310 -0.557 -0.286 2.594 -0.160 RESID 61 (L): -2.443 0.548 -0.632 -0.871 4.684 -0.105 RESID 62 (T): 0.513 0.046 -1.615 -0.445 0.158 0.195 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 53 Average Difference: 0.655 +/- 3.226 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 63 Average Difference: 0.009 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 54 Average Difference: 0.041 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 59 Average Difference: -0.013 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.645 ppm Count: 55 Average Difference: -0.287 +/- 1.635 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 53 Average Difference: -0.023 +/- 0.436 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.443 -0.157 RESID 3 (R): C 176.261 176.261 176.876 -0.615 RESID 3 (R): CA 56.230 56.230 56.047 0.183 RESID 3 (R): CB 30.760 30.760 30.807 -0.047 RESID 4 (M): N 121.127 121.127 122.991 -1.864 RESID 4 (M): HA 4.392 4.392 4.591 -0.199 RESID 4 (M): C 175.779 175.779 176.035 -0.256 RESID 4 (M): CA 55.440 55.440 53.807 1.633 RESID 4 (M): CB 32.820 32.820 31.225 1.595 RESID 4 (M): H 8.318 8.318 8.563 -0.245 RESID 5 (D): N 121.087 121.087 121.846 -0.759 RESID 5 (D): HA 4.522 4.522 4.494 0.028 RESID 5 (D): C 175.850 175.850 175.624 0.226 RESID 5 (D): CA 54.220 54.220 54.379 -0.159 RESID 5 (D): CB 41.200 41.200 40.717 0.483 RESID 5 (D): H 8.247 8.247 8.786 -0.539 RESID 6 (N): N 119.267 119.267 118.700 0.567 RESID 6 (N): HA 4.664 4.664 4.496 0.168 RESID 6 (N): C 175.478 175.478 174.679 0.799 RESID 6 (N): CA 53.370 53.370 53.971 -0.601 RESID 6 (N): CB 38.520 38.520 38.605 -0.085 RESID 6 (N): H 8.320 8.320 7.961 0.359 RESID 7 (T): N 114.228 114.228 116.388 -2.160 RESID 7 (T): HA 4.179 4.179 4.305 -0.126 RESID 7 (T): C 174.476 174.476 173.693 0.783 RESID 7 (T): CA 62.340 62.340 62.002 0.338 RESID 7 (T): CB 69.650 69.650 69.643 0.007 RESID 7 (T): H 8.111 8.111 8.060 0.051 RESID 8 (E): N 122.962 122.962 127.550 -4.588 RESID 8 (E): HA 4.223 4.223 4.718 -0.495 RESID 8 (E): C 176.020 176.020 175.787 0.233 RESID 8 (E): CA 56.230 56.230 55.508 0.722 RESID 8 (E): CB 30.260 30.260 29.554 0.706 RESID 8 (E): H 8.256 8.256 8.687 -0.431 RESID 9 (L): N 124.766 124.766 124.144 0.622 RESID 9 (L): HA 4.483 4.483 4.688 -0.205 RESID 9 (L): CA 53.170 53.170 53.021 0.149 RESID 9 (L): CB 41.590 41.590 41.411 0.179 RESID 9 (L): H 8.130 8.130 8.314 -0.184 RESID 10 (P): HA 4.292 4.292 4.350 -0.058 RESID 10 (P): C 176.337 176.337 175.451 0.886 RESID 10 (P): CA 62.850 62.850 64.137 -1.287 RESID 10 (P): CB 31.920 31.920 31.814 0.106 RESID 11 (H): N 120.147 120.147 119.342 0.805 RESID 11 (H): HA 4.825 4.825 4.767 0.058 RESID 11 (H): CA 53.430 53.430 53.879 -0.449 RESID 11 (H): CB 29.370 29.370 28.913 0.457 RESID 11 (H): H 8.329 8.329 7.855 0.474 RESID 12 (P): HA 4.327 4.327 4.344 -0.017 RESID 12 (P): C 176.731 176.731 175.822 0.909 RESID 12 (P): CA 63.190 63.190 62.998 0.192 RESID 12 (P): CB 32.110 32.110 32.336 -0.226 RESID 13 (K): N 121.927 121.927 123.454 -1.527 RESID 13 (K): HA 4.201 4.201 4.170 0.031 RESID 13 (K): C 176.622 176.622 176.850 -0.228 RESID 13 (K): CA 56.600 56.600 56.265 0.335 RESID 13 (K): CB 33.020 33.020 33.343 -0.323 RESID 13 (K): H 8.472 8.472 8.166 0.306 RESID 14 (E): N 122.532 122.532 123.955 -1.423 RESID 14 (E): HA 4.205 4.205 4.289 -0.084 RESID 14 (E): C 176.326 176.326 176.696 -0.370 RESID 14 (E): CA 56.570 56.570 56.663 -0.093 RESID 14 (E): CB 30.100 30.100 29.375 0.725 RESID 14 (E): H 8.442 8.442 8.622 -0.180 RESID 15 (I): N 121.207 121.207 127.515 -6.308 RESID 15 (I): HA 4.067 4.067 4.164 -0.097 RESID 15 (I): C 175.680 175.680 175.574 0.106 RESID 15 (I): CA 60.960 60.960 60.926 0.034 RESID 15 (I): CB 38.850 38.850 37.666 1.184 RESID 15 (I): H 8.068 8.068 8.406 -0.338 RESID 16 (D): N 124.246 124.246 127.161 -2.915 RESID 16 (D): HA 4.524 4.524 4.735 -0.211 RESID 16 (D): C 175.965 175.965 176.006 -0.041 RESID 16 (D): CA 54.550 54.550 53.136 1.414 RESID 16 (D): CB 40.970 40.970 42.740 -1.770 RESID 16 (D): H 8.284 8.284 8.423 -0.139 RESID 17 (N): N 119.667 119.667 122.472 -2.805 RESID 17 (N): HA 4.577 4.577 4.604 -0.027 RESID 17 (N): C 175.417 175.417 175.421 -0.004 RESID 17 (N): CA 53.690 53.690 53.489 0.202 RESID 17 (N): CB 38.800 38.800 37.756 1.044 RESID 17 (N): H 8.317 8.317 8.703 -0.386 RESID 18 (E): N 120.842 120.842 122.801 -1.959 RESID 18 (E): HA 4.197 4.197 4.288 -0.091 RESID 18 (E): C 176.704 176.704 176.669 0.035 RESID 18 (E): CA 56.770 56.770 56.561 0.209 RESID 18 (E): CB 30.100 30.100 29.635 0.465 RESID 18 (E): H 8.407 8.407 8.093 0.314 RESID 19 (T): N 115.248 115.248 116.743 -1.495 RESID 19 (T): HA 4.177 4.177 4.197 -0.020 RESID 19 (T): C 174.186 174.186 174.889 -0.703 RESID 19 (T): CA 62.250 62.250 63.157 -0.907 RESID 19 (T): CB 69.650 69.650 69.451 0.199 RESID 19 (T): H 8.074 8.074 7.832 0.242 RESID 20 (L): N 124.826 124.826 126.630 -1.804 RESID 20 (L): HA 4.264 4.264 4.266 -0.002 RESID 20 (L): C 176.698 176.698 176.792 -0.094 RESID 20 (L): CA 54.580 54.580 54.615 -0.035 RESID 20 (L): CB 42.110 42.110 42.397 -0.287 RESID 20 (L): H 8.074 8.074 8.475 -0.401 RESID 21 (L): N 124.466 124.466 122.909 1.557 RESID 21 (L): HA 4.512 4.512 4.703 -0.191 RESID 21 (L): CA 52.580 52.580 53.204 -0.624 RESID 21 (L): CB 41.860 41.860 41.627 0.233 RESID 21 (L): H 8.088 8.088 8.157 -0.069 RESID 22 (P): HA 4.292 4.292 4.532 -0.240 RESID 22 (P): C 176.540 176.540 176.855 -0.315 RESID 22 (P): CA 62.910 62.910 62.575 0.335 RESID 22 (P): CB 32.130 32.130 32.106 0.024 RESID 23 (A): N 124.451 124.451 125.030 -0.579 RESID 23 (A): HA 4.158 4.158 4.061 0.097 RESID 23 (A): C 177.005 177.005 176.051 0.954 RESID 23 (A): CA 52.230 52.230 53.962 -1.732 RESID 23 (A): CB 19.310 19.310 19.322 -0.012 RESID 23 (A): H 8.314 8.314 8.642 -0.328 RESID 24 (A): N 121.792 121.792 117.122 4.670 RESID 24 (A): HA 4.256 4.256 4.408 -0.152 RESID 24 (A): C 177.065 177.065 175.827 1.238 RESID 24 (A): CA 51.850 51.850 52.170 -0.320 RESID 24 (A): CB 20.300 20.300 20.410 -0.110 RESID 24 (A): H 7.994 7.994 7.747 0.247 RESID 25 (E): N 120.287 120.287 120.703 -0.416 RESID 25 (E): HA 4.126 4.126 4.276 -0.150 RESID 25 (E): C 176.233 176.233 176.056 0.177 RESID 25 (E): CA 56.810 56.810 55.178 1.633 RESID 25 (E): CB 30.240 30.240 29.692 0.548 RESID 25 (E): H 8.404 8.404 8.365 0.039 RESID 26 (R): N 123.246 123.246 121.726 1.520 RESID 26 (R): HA 4.335 4.335 4.301 0.034 RESID 26 (R): C 174.514 174.514 175.314 -0.800 RESID 26 (R): CA 56.180 56.180 55.197 0.983 RESID 26 (R): CB 31.340 31.340 29.497 1.843 RESID 26 (R): H 8.598 8.598 7.955 0.643 RESID 27 (R): N 123.563 123.563 127.437 -3.874 RESID 27 (R): HA 5.444 5.444 4.600 0.844 RESID 27 (R): C 175.308 175.308 176.104 -0.796 RESID 27 (R): CA 54.170 54.170 55.971 -1.801 RESID 27 (R): CB 34.500 34.500 29.391 5.109 RESID 27 (R): H 8.230 8.230 8.204 0.026 RESID 28 (V): N 120.927 120.927 119.099 1.828 RESID 28 (V): HA 4.435 4.435 4.548 -0.113 RESID 28 (V): C 173.178 173.178 174.468 -1.290 RESID 28 (V): CA 59.790 59.790 58.743 1.047 RESID 28 (V): CB 35.510 35.510 36.205 -0.695 RESID 28 (V): H 9.062 9.062 8.381 0.681 RESID 29 (N): N 124.526 124.526 120.441 4.085 RESID 29 (N): HA 5.153 5.153 4.840 0.313 RESID 29 (N): C 177.848 177.848 177.385 0.463 RESID 29 (N): CA 53.160 53.160 53.770 -0.610 RESID 29 (N): CB 40.090 40.090 39.249 0.841 RESID 29 (N): H 8.779 8.779 8.510 0.269 RESID 30 (S): N 123.081 123.081 118.329 4.752 RESID 30 (S): HA 3.730 3.730 4.113 -0.383 RESID 30 (S): C 175.833 175.833 176.430 -0.597 RESID 30 (S): CA 62.010 62.010 61.447 0.563 RESID 30 (S): CB 60.920 60.920 63.025 -2.105 RESID 30 (S): H 9.338 9.338 8.433 0.905 RESID 31 (Q): N 122.307 122.307 119.950 2.357 RESID 31 (Q): HA 4.033 4.033 4.202 -0.169 RESID 31 (Q): C 177.569 177.569 176.277 1.292 RESID 31 (Q): CA 58.750 58.750 58.026 0.724 RESID 31 (Q): CB 27.810 27.810 28.217 -0.407 RESID 31 (Q): H 8.938 8.938 8.489 0.449 RESID 32 (A): N 119.987 119.987 121.949 -1.962 RESID 32 (A): HA 4.228 4.228 4.625 -0.397 RESID 32 (A): C 177.908 177.908 177.608 0.300 RESID 32 (A): CA 53.010 53.010 50.872 2.138 RESID 32 (A): CB 18.890 18.890 18.924 -0.034 RESID 32 (A): H 7.477 7.477 7.706 -0.229 RESID 33 (L): N 117.867 117.867 116.572 1.295 RESID 33 (L): HA 4.122 4.122 3.986 0.136 RESID 33 (L): C 176.348 176.348 176.899 -0.551 RESID 33 (L): CA 56.280 56.280 56.982 -0.702 RESID 33 (L): CB 44.670 44.670 42.072 2.598 RESID 33 (L): H 7.269 7.269 7.316 -0.047 RESID 34 (L): N 114.642 114.642 115.272 -0.630 RESID 34 (L): HA 3.700 3.700 4.550 -0.850 RESID 34 (L): C 177.870 177.870 177.614 0.256 RESID 34 (L): CA 55.400 55.400 54.049 1.351 RESID 34 (L): CB 42.350 42.350 43.550 -1.200 RESID 34 (L): H 7.915 7.915 7.611 0.304 RESID 35 (G): N 104.529 104.529 107.549 -3.020 RESID 35 (G): CA 44.610 44.610 45.096 -0.486 RESID 35 (G): H 7.650 7.650 7.876 -0.226 RESID 36 (P): HA 4.323 4.323 4.440 -0.117 RESID 36 (P): C 177.043 177.043 176.174 0.869 RESID 36 (P): CA 64.680 64.680 64.535 0.145 RESID 36 (P): CB 31.560 31.560 31.840 -0.280 RESID 37 (D): N 115.648 115.648 118.269 -2.621 RESID 37 (D): HA 4.496 4.496 4.651 -0.155 RESID 37 (D): C 177.279 177.279 177.452 -0.173 RESID 37 (D): CA 53.210 53.210 54.420 -1.210 RESID 37 (D): CB 40.190 40.190 41.083 -0.893 RESID 37 (D): H 8.500 8.500 8.120 0.380 RESID 38 (G): N 107.249 107.249 106.932 0.317 RESID 38 (G): C 172.445 172.445 173.450 -1.005 RESID 38 (G): CA 47.120 47.120 45.836 1.284 RESID 38 (G): H 8.084 8.084 8.123 -0.039 RESID 39 (K): N 115.188 115.188 118.956 -3.768 RESID 39 (K): HA 5.389 5.389 5.350 0.039 RESID 39 (K): C 175.182 175.182 175.157 0.025 RESID 39 (K): CA 54.910 54.910 54.993 -0.083 RESID 39 (K): CB 36.880 36.880 34.339 2.541 RESID 39 (K): H 7.244 7.244 7.315 -0.071 RESID 40 (V): N 120.767 120.767 115.418 5.349 RESID 40 (V): HA 4.362 4.362 4.758 -0.396 RESID 40 (V): C 171.344 171.344 174.307 -2.963 RESID 40 (V): CA 61.340 61.340 59.015 2.325 RESID 40 (V): CB 35.130 35.130 35.867 -0.737 RESID 40 (V): H 8.914 8.914 8.611 0.303 RESID 41 (I): N 127.866 127.866 119.969 7.897 RESID 41 (I): HA 4.729 4.729 4.750 -0.021 RESID 41 (I): C 175.237 175.237 176.033 -0.796 RESID 41 (I): CA 59.910 59.910 60.414 -0.504 RESID 41 (I): CB 39.200 39.200 38.211 0.989 RESID 41 (I): H 8.114 8.114 7.980 0.134 RESID 42 (I): N 126.986 126.986 129.573 -2.587 RESID 42 (I): HA 4.800 4.800 4.262 0.538 RESID 42 (I): C 175.187 175.187 174.787 0.400 RESID 42 (I): CA 58.830 58.830 61.374 -2.544 RESID 42 (I): CB 39.810 39.810 38.327 1.483 RESID 42 (I): H 9.249 9.249 8.910 0.339 RESID 43 (D): N 127.951 127.951 127.512 0.439 RESID 43 (D): HA 4.971 4.971 4.753 0.218 RESID 43 (D): C 175.505 175.505 174.267 1.238 RESID 43 (D): CA 53.970 53.970 53.192 0.778 RESID 43 (D): CB 42.210 42.210 43.042 -0.833 RESID 43 (D): H 8.800 8.800 8.555 0.245 RESID 44 (H): N 126.451 126.451 126.629 -0.178 RESID 44 (H): HA 5.196 5.196 4.943 0.253 RESID 44 (H): C 174.492 174.492 174.704 -0.212 RESID 44 (H): CA 54.660 54.660 56.483 -1.823 RESID 44 (H): CB 33.900 33.900 32.333 1.567 RESID 44 (H): H 9.194 9.194 8.198 0.996 RESID 45 (N): N 126.311 126.311 126.874 -0.563 RESID 45 (N): HA 4.140 4.140 4.274 -0.134 RESID 45 (N): C 174.892 174.892 175.179 -0.287 RESID 45 (N): CA 53.660 53.660 53.766 -0.106 RESID 45 (N): CB 37.190 37.190 38.107 -0.917 RESID 45 (N): H 9.057 9.057 8.977 0.080 RESID 46 (G): N 105.469 105.469 103.472 1.997 RESID 46 (G): C 173.945 173.945 174.130 -0.185 RESID 46 (G): CA 45.440 45.440 45.120 0.320 RESID 46 (G): H 8.686 8.686 8.381 0.305 RESID 47 (Q): N 120.007 120.007 121.009 -1.002 RESID 47 (Q): HA 4.469 4.469 4.545 -0.076 RESID 47 (Q): C 174.656 174.656 174.218 0.438 RESID 47 (Q): CA 54.150 54.150 54.080 0.070 RESID 47 (Q): CB 31.070 31.070 30.286 0.784 RESID 47 (Q): H 7.841 7.841 7.660 0.181 RESID 48 (E): N 123.081 123.081 122.557 0.524 RESID 48 (E): HA 4.739 4.739 5.120 -0.381 RESID 48 (E): C 175.877 175.877 174.864 1.013 RESID 48 (E): CA 56.170 56.170 54.058 2.112 RESID 48 (E): CB 30.730 30.730 32.081 -1.351 RESID 48 (E): H 8.505 8.505 8.511 -0.006 RESID 49 (Y): N 124.226 124.226 118.673 5.553 RESID 49 (Y): HA 4.760 4.760 4.827 -0.067 RESID 49 (Y): C 174.098 174.098 174.029 0.069 RESID 49 (Y): CA 56.860 56.860 55.861 0.999 RESID 49 (Y): CB 41.520 41.520 41.821 -0.300 RESID 49 (Y): H 9.086 9.086 8.428 0.658 RESID 50 (L): N 123.506 123.506 123.733 -0.227 RESID 50 (L): HA 4.841 4.841 5.073 -0.232 RESID 50 (L): C 174.459 174.459 174.833 -0.374 RESID 50 (L): CA 53.840 53.840 53.683 0.157 RESID 50 (L): CB 43.930 43.930 43.049 0.881 RESID 50 (L): H 9.147 9.147 8.714 0.433 RESID 51 (L): N 129.785 129.785 129.968 -0.183 RESID 51 (L): HA 5.233 5.233 5.155 0.078 RESID 51 (L): C 174.246 174.246 174.214 0.032 RESID 51 (L): CA 52.940 52.940 53.045 -0.105 RESID 51 (L): CB 43.890 43.890 44.944 -1.054 RESID 51 (L): H 8.803 8.803 8.606 0.197 RESID 52 (R): N 121.867 121.867 124.338 -2.471 RESID 52 (R): HA 5.292 5.292 4.910 0.382 RESID 52 (R): C 173.561 173.561 175.298 -1.737 RESID 52 (R): CA 53.220 53.220 53.662 -0.442 RESID 52 (R): CB 34.560 34.560 33.111 1.448 RESID 52 (R): H 8.740 8.740 8.657 0.083 RESID 53 (K): N 118.467 118.467 126.996 -8.529 RESID 53 (K): HA 5.160 5.160 4.707 0.453 RESID 53 (K): C 176.879 176.879 176.764 0.115 RESID 53 (K): CA 53.660 53.660 56.363 -2.703 RESID 53 (K): CB 33.800 33.800 32.237 1.563 RESID 53 (K): H 7.912 7.912 8.227 -0.315 RESID 54 (T): N 114.428 114.428 116.799 -2.371 RESID 54 (T): HA 4.703 4.703 4.317 0.386 RESID 54 (T): CA 59.430 59.430 62.048 -2.618 RESID 54 (T): CB 71.730 71.730 70.440 1.290 RESID 54 (T): H 8.753 8.753 8.181 0.572 RESID 56 (A): HA 4.355 4.355 4.208 0.147 RESID 56 (A): C 177.569 177.569 177.403 0.166 RESID 56 (A): CA 52.030 52.030 52.813 -0.783 RESID 56 (A): CB 18.900 18.900 18.900 -0.000 RESID 57 (G): N 106.509 106.509 104.695 1.814 RESID 57 (G): C 174.678 174.678 173.720 0.958 RESID 57 (G): CA 45.600 45.600 44.639 0.961 RESID 57 (G): H 7.961 7.961 7.794 0.167 RESID 58 (K): N 118.787 118.787 118.842 -0.055 RESID 58 (K): HA 4.628 4.628 4.695 -0.067 RESID 58 (K): C 174.755 174.755 175.006 -0.251 RESID 58 (K): CA 54.660 54.660 54.120 0.540 RESID 58 (K): CB 33.950 33.950 36.370 -2.420 RESID 58 (K): H 7.064 7.064 7.873 -0.809 RESID 59 (L): N 117.082 117.082 119.788 -2.706 RESID 59 (L): HA 4.780 4.780 4.951 -0.171 RESID 59 (L): C 174.903 174.903 176.024 -1.121 RESID 59 (L): CA 53.120 53.120 53.669 -0.549 RESID 59 (L): CB 44.090 44.090 43.822 0.269 RESID 59 (L): H 6.661 6.661 8.330 -1.669 RESID 60 (L): N 121.360 121.360 125.830 -4.470 RESID 60 (L): HA 4.355 4.355 4.647 -0.292 RESID 60 (L): C 174.005 174.005 174.619 -0.614 RESID 60 (L): CA 53.830 53.830 54.324 -0.494 RESID 60 (L): CB 47.040 47.040 44.797 2.243 RESID 60 (L): H 8.457 8.457 8.571 -0.114 RESID 61 (L): N 127.886 127.886 129.266 -1.380 RESID 61 (L): HA 5.446 5.446 4.966 0.480 RESID 61 (L): C 175.910 175.910 176.637 -0.727 RESID 61 (L): CA 53.280 53.280 54.388 -1.108 RESID 61 (L): CB 45.970 45.970 41.912 4.058 RESID 61 (L): H 8.556 8.556 8.645 -0.089 RESID 62 (T): N 120.607 120.607 120.260 0.347 RESID 62 (T): HA 4.749 4.749 4.770 -0.021 RESID 62 (T): C 171.903 171.903 173.058 -1.155 RESID 62 (T): CA 60.240 60.240 60.667 -0.427 RESID 62 (T): CB 71.970 71.970 71.479 0.491 RESID 62 (T): H 9.281 9.281 9.215 0.066 N HA C CA CB H RESID 4 (M): -1.864 -0.199 -0.256 1.633 1.595 -0.245 RESID 5 (D): -0.759 0.028 0.226 -0.159 0.483 -0.539 RESID 6 (N): 0.567 0.168 0.799 -0.601 -0.085 0.359 RESID 7 (T): -2.160 -0.126 0.783 0.338 0.007 0.051 RESID 8 (E): -4.588 -0.495 0.233 0.722 0.706 -0.431 RESID 9 (L): 0.622 -0.205 ----- 0.149 0.179 -0.184 RESID 10 (P): ----- -0.058 0.886 -1.287 0.106 ----- RESID 11 (H): 0.805 0.058 ----- -0.449 0.457 0.474 RESID 12 (P): ----- -0.017 0.909 0.192 -0.226 ----- RESID 13 (K): -1.527 0.031 -0.228 0.335 -0.323 0.306 RESID 14 (E): -1.423 -0.084 -0.370 -0.093 0.725 -0.180 RESID 15 (I): -6.308 -0.097 0.106 0.034 1.184 -0.338 RESID 16 (D): -2.915 -0.211 -0.041 1.414 -1.770 -0.139 RESID 17 (N): -2.805 -0.027 -0.004 0.202 1.044 -0.386 RESID 18 (E): -1.959 -0.091 0.035 0.209 0.465 0.314 RESID 19 (T): -1.495 -0.020 -0.703 -0.907 0.199 0.242 RESID 20 (L): -1.804 -0.002 -0.094 -0.035 -0.287 -0.401 RESID 21 (L): 1.557 -0.191 ----- -0.624 0.233 -0.069 RESID 22 (P): ----- -0.240 -0.315 0.335 0.024 ----- RESID 23 (A): -0.579 0.097 0.954 -1.732 -0.012 -0.328 RESID 24 (A): 4.670 -0.152 1.238 -0.320 -0.110 0.247 RESID 25 (E): -0.416 -0.150 0.177 1.633 0.548 0.039 RESID 26 (R): 1.520 0.034 -0.800 0.983 1.843 0.643 RESID 27 (R): -3.874 0.844 -0.796 -1.801 5.109 0.026 RESID 28 (V): 1.828 -0.113 -1.290 1.047 -0.695 0.681 RESID 29 (N): 4.085 0.313 0.463 -0.610 0.841 0.269 RESID 30 (S): 4.752 -0.383 -0.597 0.563 -2.105 0.905 RESID 31 (Q): 2.357 -0.169 1.292 0.724 -0.407 0.449 RESID 32 (A): -1.962 -0.397 0.300 2.138 -0.034 -0.229 RESID 33 (L): 1.295 0.136 -0.551 -0.702 2.598 -0.047 RESID 34 (L): -0.630 -0.850 0.256 1.351 -1.200 0.304 RESID 35 (G): -3.020 ----- ----- -0.486 ----- -0.226 RESID 36 (P): ----- -0.117 0.869 0.145 -0.280 ----- RESID 37 (D): -2.621 -0.155 -0.173 -1.210 -0.893 0.380 RESID 38 (G): 0.317 ----- -1.005 1.284 ----- -0.039 RESID 39 (K): -3.768 0.039 0.025 -0.083 2.541 -0.071 RESID 40 (V): 5.349 -0.396 -2.963 2.325 -0.737 0.303 RESID 41 (I): 7.897 -0.021 -0.796 -0.504 0.989 0.134 RESID 42 (I): -2.587 0.538 0.400 -2.544 1.483 0.339 RESID 43 (D): 0.439 0.218 1.238 0.778 -0.833 0.245 RESID 44 (H): -0.178 0.253 -0.212 -1.823 1.567 0.996 RESID 45 (N): -0.563 -0.134 -0.287 -0.106 -0.917 0.080 RESID 46 (G): 1.997 ----- -0.185 0.320 ----- 0.305 RESID 47 (Q): -1.002 -0.076 0.438 0.070 0.784 0.181 RESID 48 (E): 0.524 -0.381 1.013 2.112 -1.351 -0.006 RESID 49 (Y): 5.553 -0.067 0.069 0.999 -0.300 0.658 RESID 50 (L): -0.227 -0.232 -0.374 0.157 0.881 0.433 RESID 51 (L): -0.183 0.078 0.032 -0.105 -1.054 0.197 RESID 52 (R): -2.471 0.382 -1.737 -0.442 1.448 0.083 RESID 53 (K): -8.529 0.453 0.115 -2.703 1.563 -0.315 RESID 54 (T): -2.371 0.386 ----- -2.618 1.290 0.572 RESID 56 (A): ----- 0.147 0.166 -0.783 -0.000 ----- RESID 57 (G): 1.814 ----- 0.958 0.961 ----- 0.167 RESID 58 (K): -0.055 -0.067 -0.251 0.540 -2.420 -0.809 RESID 59 (L): -2.706 -0.171 -1.121 -0.549 0.269 -1.669 RESID 60 (L): -4.470 -0.292 -0.614 -0.494 2.243 -0.114 RESID 61 (L): -1.380 0.480 -0.727 -1.108 4.058 -0.089 RESID 62 (T): 0.347 -0.021 -1.155 -0.427 0.491 0.066 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 53 Average Difference: 0.470 +/- 2.997 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 63 Average Difference: -0.016 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 54 Average Difference: 0.079 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 59 Average Difference: 0.024 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 55 Average Difference: -0.398 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 53 Average Difference: -0.068 +/- 0.436 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.824 -0.538 RESID 3 (R): C 176.261 176.261 174.743 1.518 RESID 3 (R): CA 56.230 56.230 55.905 0.325 RESID 3 (R): CB 30.760 30.760 31.725 -0.965 RESID 4 (M): N 121.127 121.127 118.355 2.772 RESID 4 (M): HA 4.392 4.392 4.616 -0.224 RESID 4 (M): C 175.779 175.779 174.658 1.121 RESID 4 (M): CA 55.440 55.440 55.373 0.067 RESID 4 (M): CB 32.820 32.820 35.045 -2.225 RESID 4 (M): H 8.318 8.318 8.397 -0.079 RESID 5 (D): N 121.087 121.087 123.506 -2.419 RESID 5 (D): HA 4.522 4.522 4.166 0.356 RESID 5 (D): C 175.850 175.850 175.893 -0.043 RESID 5 (D): CA 54.220 54.220 55.195 -0.975 RESID 5 (D): CB 41.200 41.200 39.852 1.348 RESID 5 (D): H 8.247 8.247 8.849 -0.602 RESID 6 (N): N 119.267 119.267 115.562 3.705 RESID 6 (N): HA 4.664 4.664 4.271 0.393 RESID 6 (N): C 175.478 175.478 174.584 0.894 RESID 6 (N): CA 53.370 53.370 55.410 -2.041 RESID 6 (N): CB 38.520 38.520 38.048 0.472 RESID 6 (N): H 8.320 8.320 8.430 -0.110 RESID 7 (T): N 114.228 114.228 118.338 -4.110 RESID 7 (T): HA 4.179 4.179 4.498 -0.319 RESID 7 (T): C 174.476 174.476 172.487 1.989 RESID 7 (T): CA 62.340 62.340 61.995 0.345 RESID 7 (T): CB 69.650 69.650 70.260 -0.610 RESID 7 (T): H 8.111 8.111 7.888 0.223 RESID 8 (E): N 122.962 122.962 127.361 -4.399 RESID 8 (E): HA 4.223 4.223 4.337 -0.114 RESID 8 (E): C 176.020 176.020 175.607 0.413 RESID 8 (E): CA 56.230 56.230 56.611 -0.381 RESID 8 (E): CB 30.260 30.260 29.457 0.803 RESID 8 (E): H 8.256 8.256 8.562 -0.306 RESID 9 (L): N 124.766 124.766 123.670 1.096 RESID 9 (L): HA 4.483 4.483 4.895 -0.412 RESID 9 (L): CA 53.170 53.170 52.098 1.072 RESID 9 (L): CB 41.590 41.590 40.660 0.930 RESID 9 (L): H 8.130 8.130 8.217 -0.087 RESID 10 (P): HA 4.292 4.292 4.622 -0.330 RESID 10 (P): C 176.337 176.337 175.886 0.451 RESID 10 (P): CA 62.850 62.850 62.486 0.364 RESID 10 (P): CB 31.920 31.920 32.326 -0.406 RESID 11 (H): N 120.147 120.147 118.760 1.387 RESID 11 (H): HA 4.825 4.825 4.702 0.123 RESID 11 (H): CA 53.430 53.430 54.381 -0.951 RESID 11 (H): CB 29.370 29.370 29.538 -0.168 RESID 11 (H): H 8.329 8.329 8.236 0.093 RESID 12 (P): HA 4.327 4.327 4.367 -0.040 RESID 12 (P): C 176.731 176.731 176.660 0.071 RESID 12 (P): CA 63.190 63.190 63.081 0.108 RESID 12 (P): CB 32.110 32.110 32.000 0.110 RESID 13 (K): N 121.927 121.927 125.104 -3.177 RESID 13 (K): HA 4.201 4.201 4.162 0.039 RESID 13 (K): C 176.622 176.622 176.398 0.224 RESID 13 (K): CA 56.600 56.600 57.740 -1.140 RESID 13 (K): CB 33.020 33.020 33.144 -0.124 RESID 13 (K): H 8.472 8.472 8.570 -0.098 RESID 14 (E): N 122.532 122.532 116.854 5.678 RESID 14 (E): HA 4.205 4.205 4.415 -0.210 RESID 14 (E): C 176.326 176.326 174.937 1.389 RESID 14 (E): CA 56.570 56.570 56.368 0.202 RESID 14 (E): CB 30.100 30.100 30.483 -0.383 RESID 14 (E): H 8.442 8.442 8.100 0.342 RESID 15 (I): N 121.207 121.207 127.569 -6.362 RESID 15 (I): HA 4.067 4.067 4.328 -0.261 RESID 15 (I): C 175.680 175.680 175.031 0.649 RESID 15 (I): CA 60.960 60.960 61.447 -0.487 RESID 15 (I): CB 38.850 38.850 37.403 1.447 RESID 15 (I): H 8.068 8.068 8.527 -0.459 RESID 16 (D): N 124.246 124.246 124.018 0.228 RESID 16 (D): HA 4.524 4.524 4.709 -0.185 RESID 16 (D): C 175.965 175.965 174.416 1.549 RESID 16 (D): CA 54.550 54.550 53.861 0.689 RESID 16 (D): CB 40.970 40.970 43.024 -2.054 RESID 16 (D): H 8.284 8.284 7.849 0.435 RESID 17 (N): N 119.667 119.667 119.020 0.647 RESID 17 (N): HA 4.577 4.577 4.857 -0.280 RESID 17 (N): C 175.417 175.417 173.588 1.829 RESID 17 (N): CA 53.690 53.690 53.629 0.061 RESID 17 (N): CB 38.800 38.800 39.717 -0.917 RESID 17 (N): H 8.317 8.317 8.518 -0.201 RESID 18 (E): N 120.842 120.842 123.890 -3.048 RESID 18 (E): HA 4.197 4.197 4.661 -0.464 RESID 18 (E): C 176.704 176.704 175.588 1.116 RESID 18 (E): CA 56.770 56.770 55.292 1.478 RESID 18 (E): CB 30.100 30.100 31.314 -1.214 RESID 18 (E): H 8.407 8.407 8.464 -0.057 RESID 19 (T): N 115.248 115.248 121.166 -5.918 RESID 19 (T): HA 4.177 4.177 4.403 -0.226 RESID 19 (T): C 174.186 174.186 174.556 -0.370 RESID 19 (T): CA 62.250 62.250 62.568 -0.318 RESID 19 (T): CB 69.650 69.650 68.360 1.290 RESID 19 (T): H 8.074 8.074 8.526 -0.452 RESID 20 (L): N 124.826 124.826 125.666 -0.840 RESID 20 (L): HA 4.264 4.264 4.443 -0.179 RESID 20 (L): C 176.698 176.698 176.784 -0.086 RESID 20 (L): CA 54.580 54.580 54.323 0.257 RESID 20 (L): CB 42.110 42.110 42.608 -0.498 RESID 20 (L): H 8.074 8.074 7.844 0.230 RESID 21 (L): N 124.466 124.466 118.855 5.611 RESID 21 (L): HA 4.512 4.512 4.126 0.386 RESID 21 (L): CA 52.580 52.580 54.483 -1.903 RESID 21 (L): CB 41.860 41.860 41.106 0.754 RESID 21 (L): H 8.088 8.088 8.390 -0.302 RESID 22 (P): HA 4.292 4.292 4.506 -0.214 RESID 22 (P): C 176.540 176.540 177.287 -0.747 RESID 22 (P): CA 62.910 62.910 62.513 0.397 RESID 22 (P): CB 32.130 32.130 32.507 -0.377 RESID 23 (A): N 124.451 124.451 126.125 -1.674 RESID 23 (A): HA 4.158 4.158 3.935 0.223 RESID 23 (A): C 177.005 177.005 176.109 0.896 RESID 23 (A): CA 52.230 52.230 54.341 -2.111 RESID 23 (A): CB 19.310 19.310 19.142 0.168 RESID 23 (A): H 8.314 8.314 8.784 -0.470 RESID 24 (A): N 121.792 121.792 116.453 5.339 RESID 24 (A): HA 4.256 4.256 4.365 -0.109 RESID 24 (A): C 177.065 177.065 175.364 1.701 RESID 24 (A): CA 51.850 51.850 51.685 0.165 RESID 24 (A): CB 20.300 20.300 20.691 -0.391 RESID 24 (A): H 7.994 7.994 7.389 0.605 RESID 25 (E): N 120.287 120.287 118.917 1.370 RESID 25 (E): HA 4.126 4.126 4.358 -0.232 RESID 25 (E): C 176.233 176.233 176.176 0.057 RESID 25 (E): CA 56.810 56.810 55.390 1.420 RESID 25 (E): CB 30.240 30.240 29.830 0.410 RESID 25 (E): H 8.404 8.404 8.453 -0.049 RESID 26 (R): N 123.246 123.246 122.805 0.441 RESID 26 (R): HA 4.335 4.335 4.204 0.131 RESID 26 (R): C 174.514 174.514 175.408 -0.894 RESID 26 (R): CA 56.180 56.180 55.237 0.943 RESID 26 (R): CB 31.340 31.340 29.171 2.169 RESID 26 (R): H 8.598 8.598 8.232 0.366 RESID 27 (R): N 123.563 123.563 126.140 -2.577 RESID 27 (R): HA 5.444 5.444 4.504 0.940 RESID 27 (R): C 175.308 175.308 175.595 -0.287 RESID 27 (R): CA 54.170 54.170 56.007 -1.837 RESID 27 (R): CB 34.500 34.500 29.576 4.923 RESID 27 (R): H 8.230 8.230 7.919 0.311 RESID 28 (V): N 120.927 120.927 120.593 0.334 RESID 28 (V): HA 4.435 4.435 4.408 0.027 RESID 28 (V): C 173.178 173.178 174.692 -1.514 RESID 28 (V): CA 59.790 59.790 59.038 0.752 RESID 28 (V): CB 35.510 35.510 34.733 0.777 RESID 28 (V): H 9.062 9.062 8.231 0.831 RESID 29 (N): N 124.526 124.526 120.480 4.046 RESID 29 (N): HA 5.153 5.153 4.695 0.458 RESID 29 (N): C 177.848 177.848 177.287 0.561 RESID 29 (N): CA 53.160 53.160 54.021 -0.861 RESID 29 (N): CB 40.090 40.090 38.906 1.184 RESID 29 (N): H 8.779 8.779 8.706 0.073 RESID 30 (S): N 123.081 123.081 118.657 4.424 RESID 30 (S): HA 3.730 3.730 3.976 -0.246 RESID 30 (S): C 175.833 175.833 176.383 -0.550 RESID 30 (S): CA 62.010 62.010 61.399 0.611 RESID 30 (S): CB 60.920 60.920 62.673 -1.753 RESID 30 (S): H 9.338 9.338 8.510 0.828 RESID 31 (Q): N 122.307 122.307 120.450 1.857 RESID 31 (Q): HA 4.033 4.033 4.144 -0.111 RESID 31 (Q): C 177.569 177.569 176.557 1.012 RESID 31 (Q): CA 58.750 58.750 58.056 0.694 RESID 31 (Q): CB 27.810 27.810 28.035 -0.225 RESID 31 (Q): H 8.938 8.938 8.403 0.535 RESID 32 (A): N 119.987 119.987 121.810 -1.823 RESID 32 (A): HA 4.228 4.228 4.599 -0.371 RESID 32 (A): C 177.908 177.908 178.081 -0.173 RESID 32 (A): CA 53.010 53.010 50.885 2.125 RESID 32 (A): CB 18.890 18.890 18.895 -0.005 RESID 32 (A): H 7.477 7.477 7.761 -0.284 RESID 33 (L): N 117.867 117.867 117.043 0.824 RESID 33 (L): HA 4.122 4.122 3.993 0.129 RESID 33 (L): C 176.348 176.348 176.305 0.043 RESID 33 (L): CA 56.280 56.280 57.018 -0.738 RESID 33 (L): CB 44.670 44.670 42.096 2.574 RESID 33 (L): H 7.269 7.269 7.385 -0.116 RESID 34 (L): N 114.642 114.642 114.657 -0.015 RESID 34 (L): HA 3.700 3.700 4.553 -0.853 RESID 34 (L): C 177.870 177.870 177.832 0.038 RESID 34 (L): CA 55.400 55.400 54.289 1.111 RESID 34 (L): CB 42.350 42.350 43.831 -1.481 RESID 34 (L): H 7.915 7.915 7.590 0.325 RESID 35 (G): N 104.529 104.529 107.840 -3.311 RESID 35 (G): CA 44.610 44.610 45.247 -0.637 RESID 35 (G): H 7.650 7.650 8.118 -0.468 RESID 36 (P): HA 4.323 4.323 4.502 -0.179 RESID 36 (P): C 177.043 177.043 175.920 1.123 RESID 36 (P): CA 64.680 64.680 63.794 0.886 RESID 36 (P): CB 31.560 31.560 31.931 -0.371 RESID 37 (D): N 115.648 115.648 119.378 -3.730 RESID 37 (D): HA 4.496 4.496 4.608 -0.112 RESID 37 (D): C 177.279 177.279 177.144 0.135 RESID 37 (D): CA 53.210 53.210 54.075 -0.866 RESID 37 (D): CB 40.190 40.190 42.289 -2.099 RESID 37 (D): H 8.500 8.500 7.668 0.832 RESID 38 (G): N 107.249 107.249 107.369 -0.120 RESID 38 (G): C 172.445 172.445 173.598 -1.153 RESID 38 (G): CA 47.120 47.120 45.522 1.598 RESID 38 (G): H 8.084 8.084 8.256 -0.172 RESID 39 (K): N 115.188 115.188 119.691 -4.503 RESID 39 (K): HA 5.389 5.389 5.268 0.121 RESID 39 (K): C 175.182 175.182 175.232 -0.050 RESID 39 (K): CA 54.910 54.910 54.924 -0.014 RESID 39 (K): CB 36.880 36.880 32.616 4.264 RESID 39 (K): H 7.244 7.244 7.912 -0.668 RESID 40 (V): N 120.767 120.767 115.895 4.872 RESID 40 (V): HA 4.362 4.362 4.631 -0.269 RESID 40 (V): C 171.344 171.344 173.816 -2.472 RESID 40 (V): CA 61.340 61.340 59.147 2.193 RESID 40 (V): CB 35.130 35.130 35.886 -0.756 RESID 40 (V): H 8.914 8.914 8.123 0.791 RESID 41 (I): N 127.866 127.866 121.422 6.444 RESID 41 (I): HA 4.729 4.729 4.242 0.487 RESID 41 (I): C 175.237 175.237 174.914 0.323 RESID 41 (I): CA 59.910 59.910 60.749 -0.839 RESID 41 (I): CB 39.200 39.200 37.818 1.382 RESID 41 (I): H 8.114 8.114 8.055 0.059 RESID 42 (I): N 126.986 126.986 129.622 -2.636 RESID 42 (I): HA 4.800 4.800 4.131 0.669 RESID 42 (I): C 175.187 175.187 175.100 0.087 RESID 42 (I): CA 58.830 58.830 60.211 -1.381 RESID 42 (I): CB 39.810 39.810 36.756 3.054 RESID 42 (I): H 9.249 9.249 8.394 0.855 RESID 43 (D): N 127.951 127.951 129.843 -1.892 RESID 43 (D): HA 4.971 4.971 4.552 0.419 RESID 43 (D): C 175.505 175.505 174.610 0.895 RESID 43 (D): CA 53.970 53.970 54.070 -0.100 RESID 43 (D): CB 42.210 42.210 41.804 0.406 RESID 43 (D): H 8.800 8.800 8.674 0.126 RESID 44 (H): N 126.451 126.451 127.918 -1.467 RESID 44 (H): HA 5.196 5.196 4.817 0.379 RESID 44 (H): C 174.492 174.492 174.423 0.069 RESID 44 (H): CA 54.660 54.660 55.684 -1.024 RESID 44 (H): CB 33.900 33.900 31.219 2.681 RESID 44 (H): H 9.194 9.194 8.176 1.018 RESID 45 (N): N 126.311 126.311 124.700 1.611 RESID 45 (N): HA 4.140 4.140 4.392 -0.252 RESID 45 (N): C 174.892 174.892 175.219 -0.327 RESID 45 (N): CA 53.660 53.660 53.977 -0.317 RESID 45 (N): CB 37.190 37.190 37.482 -0.292 RESID 45 (N): H 9.057 9.057 9.147 -0.090 RESID 46 (G): N 105.469 105.469 103.809 1.660 RESID 46 (G): C 173.945 173.945 174.126 -0.181 RESID 46 (G): CA 45.440 45.440 44.996 0.444 RESID 46 (G): H 8.686 8.686 8.431 0.255 RESID 47 (Q): N 120.007 120.007 122.909 -2.902 RESID 47 (Q): HA 4.469 4.469 4.337 0.132 RESID 47 (Q): C 174.656 174.656 175.195 -0.539 RESID 47 (Q): CA 54.150 54.150 55.500 -1.350 RESID 47 (Q): CB 31.070 31.070 28.976 2.094 RESID 47 (Q): H 7.841 7.841 7.837 0.004 RESID 48 (E): N 123.081 123.081 124.053 -0.972 RESID 48 (E): HA 4.739 4.739 5.066 -0.327 RESID 48 (E): C 175.877 175.877 175.599 0.278 RESID 48 (E): CA 56.170 56.170 54.445 1.725 RESID 48 (E): CB 30.730 30.730 31.612 -0.882 RESID 48 (E): H 8.505 8.505 8.707 -0.202 RESID 49 (Y): N 124.226 124.226 117.925 6.301 RESID 49 (Y): HA 4.760 4.760 4.793 -0.033 RESID 49 (Y): C 174.098 174.098 174.035 0.063 RESID 49 (Y): CA 56.860 56.860 55.459 1.401 RESID 49 (Y): CB 41.520 41.520 40.304 1.216 RESID 49 (Y): H 9.086 9.086 8.171 0.915 RESID 50 (L): N 123.506 123.506 127.167 -3.661 RESID 50 (L): HA 4.841 4.841 4.865 -0.024 RESID 50 (L): C 174.459 174.459 175.064 -0.605 RESID 50 (L): CA 53.840 53.840 54.537 -0.697 RESID 50 (L): CB 43.930 43.930 42.061 1.869 RESID 50 (L): H 9.147 9.147 8.700 0.447 RESID 51 (L): N 129.785 129.785 129.582 0.203 RESID 51 (L): HA 5.233 5.233 5.251 -0.018 RESID 51 (L): C 174.246 174.246 174.309 -0.063 RESID 51 (L): CA 52.940 52.940 53.005 -0.065 RESID 51 (L): CB 43.890 43.890 44.967 -1.077 RESID 51 (L): H 8.803 8.803 8.690 0.113 RESID 52 (R): N 121.867 121.867 123.890 -2.023 RESID 52 (R): HA 5.292 5.292 5.120 0.172 RESID 52 (R): C 173.561 173.561 175.195 -1.634 RESID 52 (R): CA 53.220 53.220 53.758 -0.538 RESID 52 (R): CB 34.560 34.560 33.185 1.375 RESID 52 (R): H 8.740 8.740 8.738 0.002 RESID 53 (K): N 118.467 118.467 127.764 -9.297 RESID 53 (K): HA 5.160 5.160 4.917 0.243 RESID 53 (K): C 176.879 176.879 176.880 -0.001 RESID 53 (K): CA 53.660 53.660 56.097 -2.437 RESID 53 (K): CB 33.800 33.800 32.352 1.448 RESID 53 (K): H 7.912 7.912 8.310 -0.398 RESID 54 (T): N 114.428 114.428 117.766 -3.338 RESID 54 (T): HA 4.703 4.703 4.384 0.319 RESID 54 (T): CA 59.430 59.430 61.874 -2.444 RESID 54 (T): CB 71.730 71.730 70.358 1.372 RESID 54 (T): H 8.753 8.753 8.548 0.205 RESID 56 (A): HA 4.355 4.355 4.230 0.125 RESID 56 (A): C 177.569 177.569 177.545 0.024 RESID 56 (A): CA 52.030 52.030 52.502 -0.472 RESID 56 (A): CB 18.900 18.900 18.712 0.188 RESID 57 (G): N 106.509 106.509 105.871 0.638 RESID 57 (G): C 174.678 174.678 173.627 1.051 RESID 57 (G): CA 45.600 45.600 44.704 0.896 RESID 57 (G): H 7.961 7.961 7.941 0.020 RESID 58 (K): N 118.787 118.787 119.536 -0.749 RESID 58 (K): HA 4.628 4.628 4.705 -0.077 RESID 58 (K): C 174.755 174.755 174.967 -0.212 RESID 58 (K): CA 54.660 54.660 54.188 0.472 RESID 58 (K): CB 33.950 33.950 35.943 -1.993 RESID 58 (K): H 7.064 7.064 7.696 -0.632 RESID 59 (L): N 117.082 117.082 121.630 -4.548 RESID 59 (L): HA 4.780 4.780 5.054 -0.274 RESID 59 (L): C 174.903 174.903 176.465 -1.562 RESID 59 (L): CA 53.120 53.120 53.690 -0.570 RESID 59 (L): CB 44.090 44.090 43.478 0.612 RESID 59 (L): H 6.661 6.661 8.438 -1.777 RESID 60 (L): N 121.360 121.360 126.603 -5.243 RESID 60 (L): HA 4.355 4.355 4.654 -0.299 RESID 60 (L): C 174.005 174.005 174.831 -0.826 RESID 60 (L): CA 53.830 53.830 53.917 -0.087 RESID 60 (L): CB 47.040 47.040 44.221 2.819 RESID 60 (L): H 8.457 8.457 8.501 -0.044 RESID 61 (L): N 127.886 127.886 128.273 -0.387 RESID 61 (L): HA 5.446 5.446 5.028 0.418 RESID 61 (L): C 175.910 175.910 176.681 -0.771 RESID 61 (L): CA 53.280 53.280 53.407 -0.128 RESID 61 (L): CB 45.970 45.970 42.156 3.814 RESID 61 (L): H 8.556 8.556 8.743 -0.187 RESID 62 (T): N 120.607 120.607 120.393 0.214 RESID 62 (T): HA 4.749 4.749 4.679 0.070 RESID 62 (T): C 171.903 171.903 173.979 -2.076 RESID 62 (T): CA 60.240 60.240 60.664 -0.424 RESID 62 (T): CB 71.970 71.970 70.879 1.091 RESID 62 (T): H 9.281 9.281 8.822 0.459 N HA C CA CB H RESID 4 (M): 2.772 -0.224 1.121 0.067 -2.225 -0.079 RESID 5 (D): -2.419 0.356 -0.043 -0.975 1.348 -0.602 RESID 6 (N): 3.705 0.393 0.894 -2.041 0.472 -0.110 RESID 7 (T): -4.110 -0.319 1.989 0.345 -0.610 0.223 RESID 8 (E): -4.399 -0.114 0.413 -0.381 0.803 -0.306 RESID 9 (L): 1.096 -0.412 ----- 1.072 0.930 -0.087 RESID 10 (P): ----- -0.330 0.451 0.364 -0.406 ----- RESID 11 (H): 1.387 0.123 ----- -0.951 -0.168 0.093 RESID 12 (P): ----- -0.040 0.071 0.108 0.110 ----- RESID 13 (K): -3.177 0.039 0.224 -1.140 -0.124 -0.098 RESID 14 (E): 5.678 -0.210 1.389 0.202 -0.383 0.342 RESID 15 (I): -6.362 -0.261 0.649 -0.487 1.447 -0.459 RESID 16 (D): 0.228 -0.185 1.549 0.689 -2.054 0.435 RESID 17 (N): 0.647 -0.280 1.829 0.061 -0.917 -0.201 RESID 18 (E): -3.048 -0.464 1.116 1.478 -1.214 -0.057 RESID 19 (T): -5.918 -0.226 -0.370 -0.318 1.290 -0.452 RESID 20 (L): -0.840 -0.179 -0.086 0.257 -0.498 0.230 RESID 21 (L): 5.611 0.386 ----- -1.903 0.754 -0.302 RESID 22 (P): ----- -0.214 -0.747 0.397 -0.377 ----- RESID 23 (A): -1.674 0.223 0.896 -2.111 0.168 -0.470 RESID 24 (A): 5.339 -0.109 1.701 0.165 -0.391 0.605 RESID 25 (E): 1.370 -0.232 0.057 1.420 0.410 -0.049 RESID 26 (R): 0.441 0.131 -0.894 0.943 2.169 0.366 RESID 27 (R): -2.577 0.940 -0.287 -1.837 4.923 0.311 RESID 28 (V): 0.334 0.027 -1.514 0.752 0.777 0.831 RESID 29 (N): 4.046 0.458 0.561 -0.861 1.184 0.073 RESID 30 (S): 4.424 -0.246 -0.550 0.611 -1.753 0.828 RESID 31 (Q): 1.857 -0.111 1.012 0.694 -0.225 0.535 RESID 32 (A): -1.823 -0.371 -0.173 2.125 -0.005 -0.284 RESID 33 (L): 0.824 0.129 0.043 -0.738 2.574 -0.116 RESID 34 (L): -0.015 -0.853 0.038 1.111 -1.481 0.325 RESID 35 (G): -3.311 ----- ----- -0.637 ----- -0.468 RESID 36 (P): ----- -0.179 1.123 0.886 -0.371 ----- RESID 37 (D): -3.730 -0.112 0.135 -0.866 -2.099 0.832 RESID 38 (G): -0.120 ----- -1.153 1.598 ----- -0.172 RESID 39 (K): -4.503 0.121 -0.050 -0.014 4.264 -0.668 RESID 40 (V): 4.872 -0.269 -2.472 2.193 -0.756 0.791 RESID 41 (I): 6.444 0.487 0.323 -0.839 1.382 0.059 RESID 42 (I): -2.636 0.669 0.087 -1.381 3.054 0.855 RESID 43 (D): -1.892 0.419 0.895 -0.100 0.406 0.126 RESID 44 (H): -1.467 0.379 0.069 -1.024 2.681 1.018 RESID 45 (N): 1.611 -0.252 -0.327 -0.317 -0.292 -0.090 RESID 46 (G): 1.660 ----- -0.181 0.444 ----- 0.255 RESID 47 (Q): -2.902 0.132 -0.539 -1.350 2.094 0.004 RESID 48 (E): -0.972 -0.327 0.278 1.725 -0.882 -0.202 RESID 49 (Y): 6.301 -0.033 0.063 1.401 1.216 0.915 RESID 50 (L): -3.661 -0.024 -0.605 -0.697 1.869 0.447 RESID 51 (L): 0.203 -0.018 -0.063 -0.065 -1.077 0.113 RESID 52 (R): -2.023 0.172 -1.634 -0.538 1.375 0.002 RESID 53 (K): -9.297 0.243 -0.001 -2.437 1.448 -0.398 RESID 54 (T): -3.338 0.319 ----- -2.444 1.372 0.205 RESID 56 (A): ----- 0.125 0.024 -0.472 0.188 ----- RESID 57 (G): 0.638 ----- 1.051 0.896 ----- 0.020 RESID 58 (K): -0.749 -0.077 -0.212 0.472 -1.993 -0.632 RESID 59 (L): -4.548 -0.274 -1.562 -0.570 0.612 -1.777 RESID 60 (L): -5.243 -0.299 -0.826 -0.087 2.819 -0.044 RESID 61 (L): -0.387 0.418 -0.771 -0.128 3.814 -0.187 RESID 62 (T): 0.214 0.070 -2.076 -0.424 1.091 0.459 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 53 Average Difference: 0.480 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 63 Average Difference: -0.027 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 54 Average Difference: -0.082 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 59 Average Difference: 0.090 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 55 Average Difference: -0.505 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 53 Average Difference: -0.056 +/- 0.499 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.389 -0.103 RESID 3 (R): C 176.261 176.261 175.436 0.825 RESID 3 (R): CA 56.230 56.230 55.388 0.842 RESID 3 (R): CB 30.760 30.760 29.519 1.241 RESID 4 (M): N 121.127 121.127 124.881 -3.754 RESID 4 (M): HA 4.392 4.392 4.544 -0.152 RESID 4 (M): C 175.779 175.779 175.178 0.601 RESID 4 (M): CA 55.440 55.440 54.722 0.718 RESID 4 (M): CB 32.820 32.820 31.705 1.115 RESID 4 (M): H 8.318 8.318 8.001 0.317 RESID 5 (D): N 121.087 121.087 126.424 -5.337 RESID 5 (D): HA 4.522 4.522 4.867 -0.345 RESID 5 (D): C 175.850 175.850 174.189 1.661 RESID 5 (D): CA 54.220 54.220 54.960 -0.740 RESID 5 (D): CB 41.200 41.200 42.965 -1.765 RESID 5 (D): H 8.247 8.247 8.677 -0.430 RESID 6 (N): N 119.267 119.267 121.491 -2.224 RESID 6 (N): HA 4.664 4.664 4.935 -0.271 RESID 6 (N): C 175.478 175.478 173.632 1.846 RESID 6 (N): CA 53.370 53.370 54.227 -0.858 RESID 6 (N): CB 38.520 38.520 40.003 -1.483 RESID 6 (N): H 8.320 8.320 8.723 -0.403 RESID 7 (T): N 114.228 114.228 115.680 -1.452 RESID 7 (T): HA 4.179 4.179 4.333 -0.154 RESID 7 (T): C 174.476 174.476 173.435 1.041 RESID 7 (T): CA 62.340 62.340 61.845 0.495 RESID 7 (T): CB 69.650 69.650 69.804 -0.154 RESID 7 (T): H 8.111 8.111 8.145 -0.034 RESID 8 (E): N 122.962 122.962 125.337 -2.375 RESID 8 (E): HA 4.223 4.223 4.488 -0.265 RESID 8 (E): C 176.020 176.020 176.053 -0.033 RESID 8 (E): CA 56.230 56.230 55.448 0.782 RESID 8 (E): CB 30.260 30.260 29.296 0.964 RESID 8 (E): H 8.256 8.256 8.552 -0.296 RESID 9 (L): N 124.766 124.766 128.840 -4.074 RESID 9 (L): HA 4.483 4.483 4.472 0.011 RESID 9 (L): CA 53.170 53.170 53.942 -0.772 RESID 9 (L): CB 41.590 41.590 41.069 0.521 RESID 9 (L): H 8.130 8.130 8.473 -0.343 RESID 10 (P): HA 4.292 4.292 4.773 -0.481 RESID 10 (P): C 176.337 176.337 175.923 0.414 RESID 10 (P): CA 62.850 62.850 62.406 0.444 RESID 10 (P): CB 31.920 31.920 32.803 -0.883 RESID 11 (H): N 120.147 120.147 114.839 5.308 RESID 11 (H): HA 4.825 4.825 4.827 -0.002 RESID 11 (H): CA 53.430 53.430 53.654 -0.224 RESID 11 (H): CB 29.370 29.370 28.233 1.137 RESID 11 (H): H 8.329 8.329 8.124 0.205 RESID 12 (P): HA 4.327 4.327 4.372 -0.044 RESID 12 (P): C 176.731 176.731 176.768 -0.037 RESID 12 (P): CA 63.190 63.190 62.464 0.726 RESID 12 (P): CB 32.110 32.110 32.398 -0.287 RESID 13 (K): N 121.927 121.927 123.628 -1.701 RESID 13 (K): HA 4.201 4.201 4.320 -0.119 RESID 13 (K): C 176.622 176.622 176.204 0.418 RESID 13 (K): CA 56.600 56.600 56.507 0.093 RESID 13 (K): CB 33.020 33.020 31.377 1.643 RESID 13 (K): H 8.472 8.472 8.473 -0.001 RESID 14 (E): N 122.532 122.532 123.670 -1.138 RESID 14 (E): HA 4.205 4.205 4.285 -0.080 RESID 14 (E): C 176.326 176.326 176.257 0.069 RESID 14 (E): CA 56.570 56.570 55.718 0.852 RESID 14 (E): CB 30.100 30.100 29.691 0.409 RESID 14 (E): H 8.442 8.442 8.261 0.181 RESID 15 (I): N 121.207 121.207 127.736 -6.529 RESID 15 (I): HA 4.067 4.067 4.014 0.053 RESID 15 (I): C 175.680 175.680 175.509 0.171 RESID 15 (I): CA 60.960 60.960 61.956 -0.996 RESID 15 (I): CB 38.850 38.850 36.094 2.756 RESID 15 (I): H 8.068 8.068 8.554 -0.486 RESID 16 (D): N 124.246 124.246 128.010 -3.764 RESID 16 (D): HA 4.524 4.524 4.595 -0.071 RESID 16 (D): C 175.965 175.965 176.931 -0.966 RESID 16 (D): CA 54.550 54.550 55.258 -0.708 RESID 16 (D): CB 40.970 40.970 41.909 -0.939 RESID 16 (D): H 8.284 8.284 8.417 -0.133 RESID 17 (N): N 119.667 119.667 117.085 2.582 RESID 17 (N): HA 4.577 4.577 4.743 -0.166 RESID 17 (N): C 175.417 175.417 173.878 1.539 RESID 17 (N): CA 53.690 53.690 53.479 0.211 RESID 17 (N): CB 38.800 38.800 38.938 -0.138 RESID 17 (N): H 8.317 8.317 8.502 -0.185 RESID 18 (E): N 120.842 120.842 121.655 -0.813 RESID 18 (E): HA 4.197 4.197 4.280 -0.083 RESID 18 (E): C 176.704 176.704 175.728 0.976 RESID 18 (E): CA 56.770 56.770 57.472 -0.702 RESID 18 (E): CB 30.100 30.100 29.168 0.932 RESID 18 (E): H 8.407 8.407 8.390 0.017 RESID 19 (T): N 115.248 115.248 119.297 -4.049 RESID 19 (T): HA 4.177 4.177 4.490 -0.313 RESID 19 (T): C 174.186 174.186 174.409 -0.223 RESID 19 (T): CA 62.250 62.250 61.718 0.532 RESID 19 (T): CB 69.650 69.650 70.630 -0.980 RESID 19 (T): H 8.074 8.074 8.268 -0.194 RESID 20 (L): N 124.826 124.826 123.099 1.727 RESID 20 (L): HA 4.264 4.264 4.420 -0.156 RESID 20 (L): C 176.698 176.698 176.873 -0.175 RESID 20 (L): CA 54.580 54.580 54.295 0.285 RESID 20 (L): CB 42.110 42.110 42.504 -0.394 RESID 20 (L): H 8.074 8.074 8.102 -0.028 RESID 21 (L): N 124.466 124.466 121.668 2.798 RESID 21 (L): HA 4.512 4.512 4.402 0.110 RESID 21 (L): CA 52.580 52.580 53.701 -1.121 RESID 21 (L): CB 41.860 41.860 41.167 0.693 RESID 21 (L): H 8.088 8.088 8.273 -0.185 RESID 22 (P): HA 4.292 4.292 4.377 -0.085 RESID 22 (P): C 176.540 176.540 177.635 -1.095 RESID 22 (P): CA 62.910 62.910 63.245 -0.335 RESID 22 (P): CB 32.130 32.130 32.029 0.101 RESID 23 (A): N 124.451 124.451 125.431 -0.980 RESID 23 (A): HA 4.158 4.158 4.037 0.121 RESID 23 (A): C 177.005 177.005 176.681 0.324 RESID 23 (A): CA 52.230 52.230 54.103 -1.873 RESID 23 (A): CB 19.310 19.310 19.030 0.280 RESID 23 (A): H 8.314 8.314 8.509 -0.195 RESID 24 (A): N 121.792 121.792 119.423 2.369 RESID 24 (A): HA 4.256 4.256 4.478 -0.222 RESID 24 (A): C 177.065 177.065 175.485 1.580 RESID 24 (A): CA 51.850 51.850 51.667 0.183 RESID 24 (A): CB 20.300 20.300 20.922 -0.622 RESID 24 (A): H 7.994 7.994 7.468 0.526 RESID 25 (E): N 120.287 120.287 120.315 -0.028 RESID 25 (E): HA 4.126 4.126 4.241 -0.115 RESID 25 (E): C 176.233 176.233 175.644 0.589 RESID 25 (E): CA 56.810 56.810 55.446 1.364 RESID 25 (E): CB 30.240 30.240 29.240 1.000 RESID 25 (E): H 8.404 8.404 8.385 0.019 RESID 26 (R): N 123.246 123.246 121.013 2.233 RESID 26 (R): HA 4.335 4.335 4.375 -0.040 RESID 26 (R): C 174.514 174.514 175.288 -0.774 RESID 26 (R): CA 56.180 56.180 54.541 1.639 RESID 26 (R): CB 31.340 31.340 29.686 1.654 RESID 26 (R): H 8.598 8.598 7.873 0.725 RESID 27 (R): N 123.563 123.563 126.989 -3.426 RESID 27 (R): HA 5.444 5.444 4.690 0.754 RESID 27 (R): C 175.308 175.308 176.246 -0.938 RESID 27 (R): CA 54.170 54.170 55.743 -1.573 RESID 27 (R): CB 34.500 34.500 29.044 5.456 RESID 27 (R): H 8.230 8.230 8.468 -0.238 RESID 28 (V): N 120.927 120.927 119.023 1.904 RESID 28 (V): HA 4.435 4.435 4.611 -0.176 RESID 28 (V): C 173.178 173.178 175.239 -2.061 RESID 28 (V): CA 59.790 59.790 59.288 0.502 RESID 28 (V): CB 35.510 35.510 35.643 -0.133 RESID 28 (V): H 9.062 9.062 8.356 0.706 RESID 29 (N): N 124.526 124.526 120.609 3.917 RESID 29 (N): HA 5.153 5.153 4.753 0.400 RESID 29 (N): C 177.848 177.848 177.322 0.526 RESID 29 (N): CA 53.160 53.160 54.169 -1.009 RESID 29 (N): CB 40.090 40.090 38.474 1.616 RESID 29 (N): H 8.779 8.779 8.660 0.119 RESID 30 (S): N 123.081 123.081 117.385 5.696 RESID 30 (S): HA 3.730 3.730 4.077 -0.347 RESID 30 (S): C 175.833 175.833 176.227 -0.394 RESID 30 (S): CA 62.010 62.010 61.621 0.389 RESID 30 (S): CB 60.920 60.920 62.718 -1.798 RESID 30 (S): H 9.338 9.338 8.525 0.813 RESID 31 (Q): N 122.307 122.307 120.356 1.951 RESID 31 (Q): HA 4.033 4.033 4.113 -0.080 RESID 31 (Q): C 177.569 177.569 176.674 0.895 RESID 31 (Q): CA 58.750 58.750 58.179 0.570 RESID 31 (Q): CB 27.810 27.810 28.026 -0.216 RESID 31 (Q): H 8.938 8.938 8.721 0.217 RESID 32 (A): N 119.987 119.987 120.692 -0.705 RESID 32 (A): HA 4.228 4.228 4.591 -0.363 RESID 32 (A): C 177.908 177.908 177.956 -0.048 RESID 32 (A): CA 53.010 53.010 50.913 2.097 RESID 32 (A): CB 18.890 18.890 18.442 0.448 RESID 32 (A): H 7.477 7.477 7.555 -0.078 RESID 33 (L): N 117.867 117.867 116.734 1.133 RESID 33 (L): HA 4.122 4.122 4.005 0.117 RESID 33 (L): C 176.348 176.348 176.697 -0.349 RESID 33 (L): CA 56.280 56.280 57.136 -0.856 RESID 33 (L): CB 44.670 44.670 42.040 2.630 RESID 33 (L): H 7.269 7.269 7.343 -0.074 RESID 34 (L): N 114.642 114.642 114.282 0.360 RESID 34 (L): HA 3.700 3.700 4.574 -0.874 RESID 34 (L): C 177.870 177.870 177.833 0.037 RESID 34 (L): CA 55.400 55.400 54.116 1.284 RESID 34 (L): CB 42.350 42.350 43.847 -1.498 RESID 34 (L): H 7.915 7.915 7.661 0.254 RESID 35 (G): N 104.529 104.529 108.124 -3.595 RESID 35 (G): CA 44.610 44.610 45.245 -0.634 RESID 35 (G): H 7.650 7.650 8.127 -0.477 RESID 36 (P): HA 4.323 4.323 4.530 -0.207 RESID 36 (P): C 177.043 177.043 176.031 1.012 RESID 36 (P): CA 64.680 64.680 63.746 0.934 RESID 36 (P): CB 31.560 31.560 31.857 -0.297 RESID 37 (D): N 115.648 115.648 119.441 -3.793 RESID 37 (D): HA 4.496 4.496 4.618 -0.122 RESID 37 (D): C 177.279 177.279 177.370 -0.091 RESID 37 (D): CA 53.210 53.210 54.597 -1.387 RESID 37 (D): CB 40.190 40.190 42.842 -2.652 RESID 37 (D): H 8.500 8.500 7.746 0.754 RESID 38 (G): N 107.249 107.249 108.840 -1.591 RESID 38 (G): C 172.445 172.445 172.999 -0.554 RESID 38 (G): CA 47.120 47.120 45.233 1.887 RESID 38 (G): H 8.084 8.084 8.457 -0.373 RESID 39 (K): N 115.188 115.188 120.044 -4.856 RESID 39 (K): HA 5.389 5.389 5.349 0.040 RESID 39 (K): C 175.182 175.182 175.103 0.079 RESID 39 (K): CA 54.910 54.910 55.062 -0.152 RESID 39 (K): CB 36.880 36.880 35.048 1.832 RESID 39 (K): H 7.244 7.244 7.965 -0.721 RESID 40 (V): N 120.767 120.767 116.559 4.208 RESID 40 (V): HA 4.362 4.362 4.689 -0.327 RESID 40 (V): C 171.344 171.344 174.168 -2.824 RESID 40 (V): CA 61.340 61.340 59.498 1.842 RESID 40 (V): CB 35.130 35.130 35.618 -0.488 RESID 40 (V): H 8.914 8.914 8.746 0.168 RESID 41 (I): N 127.866 127.866 120.602 7.264 RESID 41 (I): HA 4.729 4.729 4.104 0.625 RESID 41 (I): C 175.237 175.237 174.977 0.260 RESID 41 (I): CA 59.910 59.910 60.812 -0.902 RESID 41 (I): CB 39.200 39.200 38.186 1.014 RESID 41 (I): H 8.114 8.114 8.002 0.112 RESID 42 (I): N 126.986 126.986 129.368 -2.382 RESID 42 (I): HA 4.800 4.800 4.372 0.428 RESID 42 (I): C 175.187 175.187 175.146 0.041 RESID 42 (I): CA 58.830 58.830 59.827 -0.997 RESID 42 (I): CB 39.810 39.810 37.157 2.653 RESID 42 (I): H 9.249 9.249 8.395 0.854 RESID 43 (D): N 127.951 127.951 129.548 -1.597 RESID 43 (D): HA 4.971 4.971 4.958 0.013 RESID 43 (D): C 175.505 175.505 175.022 0.483 RESID 43 (D): CA 53.970 53.970 53.916 0.054 RESID 43 (D): CB 42.210 42.210 42.929 -0.719 RESID 43 (D): H 8.800 8.800 8.645 0.155 RESID 44 (H): N 126.451 126.451 125.710 0.741 RESID 44 (H): HA 5.196 5.196 4.713 0.483 RESID 44 (H): C 174.492 174.492 174.331 0.161 RESID 44 (H): CA 54.660 54.660 55.923 -1.263 RESID 44 (H): CB 33.900 33.900 31.073 2.827 RESID 44 (H): H 9.194 9.194 8.659 0.535 RESID 45 (N): N 126.311 126.311 126.589 -0.278 RESID 45 (N): HA 4.140 4.140 4.306 -0.166 RESID 45 (N): C 174.892 174.892 175.056 -0.164 RESID 45 (N): CA 53.660 53.660 53.672 -0.012 RESID 45 (N): CB 37.190 37.190 37.300 -0.110 RESID 45 (N): H 9.057 9.057 9.163 -0.106 RESID 46 (G): N 105.469 105.469 103.456 2.013 RESID 46 (G): C 173.945 173.945 174.238 -0.293 RESID 46 (G): CA 45.440 45.440 44.961 0.479 RESID 46 (G): H 8.686 8.686 8.507 0.179 RESID 47 (Q): N 120.007 120.007 121.340 -1.333 RESID 47 (Q): HA 4.469 4.469 4.458 0.011 RESID 47 (Q): C 174.656 174.656 174.542 0.114 RESID 47 (Q): CA 54.150 54.150 55.516 -1.366 RESID 47 (Q): CB 31.070 31.070 30.074 0.996 RESID 47 (Q): H 7.841 7.841 7.749 0.092 RESID 48 (E): N 123.081 123.081 120.848 2.233 RESID 48 (E): HA 4.739 4.739 5.276 -0.537 RESID 48 (E): C 175.877 175.877 175.384 0.493 RESID 48 (E): CA 56.170 56.170 54.124 2.046 RESID 48 (E): CB 30.730 30.730 32.891 -2.160 RESID 48 (E): H 8.505 8.505 8.657 -0.152 RESID 49 (Y): N 124.226 124.226 117.535 6.691 RESID 49 (Y): HA 4.760 4.760 4.801 -0.041 RESID 49 (Y): C 174.098 174.098 174.016 0.082 RESID 49 (Y): CA 56.860 56.860 55.873 0.987 RESID 49 (Y): CB 41.520 41.520 40.324 1.196 RESID 49 (Y): H 9.086 9.086 8.266 0.820 RESID 50 (L): N 123.506 123.506 126.278 -2.772 RESID 50 (L): HA 4.841 4.841 4.670 0.171 RESID 50 (L): C 174.459 174.459 174.901 -0.442 RESID 50 (L): CA 53.840 53.840 54.924 -1.084 RESID 50 (L): CB 43.930 43.930 42.567 1.363 RESID 50 (L): H 9.147 9.147 8.724 0.423 RESID 51 (L): N 129.785 129.785 129.310 0.475 RESID 51 (L): HA 5.233 5.233 5.334 -0.101 RESID 51 (L): C 174.246 174.246 174.236 0.010 RESID 51 (L): CA 52.940 52.940 52.893 0.047 RESID 51 (L): CB 43.890 43.890 45.271 -1.381 RESID 51 (L): H 8.803 8.803 8.773 0.030 RESID 52 (R): N 121.867 121.867 124.127 -2.260 RESID 52 (R): HA 5.292 5.292 4.880 0.412 RESID 52 (R): C 173.561 173.561 175.253 -1.692 RESID 52 (R): CA 53.220 53.220 53.661 -0.441 RESID 52 (R): CB 34.560 34.560 33.068 1.492 RESID 52 (R): H 8.740 8.740 8.636 0.104 RESID 53 (K): N 118.467 118.467 127.275 -8.808 RESID 53 (K): HA 5.160 5.160 4.565 0.595 RESID 53 (K): C 176.879 176.879 176.813 0.066 RESID 53 (K): CA 53.660 53.660 56.391 -2.731 RESID 53 (K): CB 33.800 33.800 31.536 2.264 RESID 53 (K): H 7.912 7.912 8.160 -0.248 RESID 54 (T): N 114.428 114.428 116.482 -2.054 RESID 54 (T): HA 4.703 4.703 4.326 0.377 RESID 54 (T): CA 59.430 59.430 61.480 -2.050 RESID 54 (T): CB 71.730 71.730 69.978 1.752 RESID 54 (T): H 8.753 8.753 8.179 0.574 RESID 56 (A): HA 4.355 4.355 4.264 0.091 RESID 56 (A): C 177.569 177.569 178.108 -0.539 RESID 56 (A): CA 52.030 52.030 52.180 -0.150 RESID 56 (A): CB 18.900 18.900 18.698 0.202 RESID 57 (G): N 106.509 106.509 106.064 0.445 RESID 57 (G): C 174.678 174.678 174.064 0.614 RESID 57 (G): CA 45.600 45.600 45.047 0.553 RESID 57 (G): H 7.961 7.961 7.931 0.030 RESID 58 (K): N 118.787 118.787 118.594 0.193 RESID 58 (K): HA 4.628 4.628 4.687 -0.059 RESID 58 (K): C 174.755 174.755 175.063 -0.308 RESID 58 (K): CA 54.660 54.660 54.213 0.447 RESID 58 (K): CB 33.950 33.950 36.363 -2.413 RESID 58 (K): H 7.064 7.064 7.884 -0.820 RESID 59 (L): N 117.082 117.082 118.840 -1.758 RESID 59 (L): HA 4.780 4.780 5.229 -0.449 RESID 59 (L): C 174.903 174.903 176.284 -1.381 RESID 59 (L): CA 53.120 53.120 53.169 -0.049 RESID 59 (L): CB 44.090 44.090 44.191 -0.101 RESID 59 (L): H 6.661 6.661 8.247 -1.586 RESID 60 (L): N 121.360 121.360 123.472 -2.112 RESID 60 (L): HA 4.355 4.355 4.594 -0.239 RESID 60 (L): C 174.005 174.005 174.630 -0.625 RESID 60 (L): CA 53.830 53.830 55.027 -1.197 RESID 60 (L): CB 47.040 47.040 45.507 1.533 RESID 60 (L): H 8.457 8.457 8.356 0.101 RESID 61 (L): N 127.886 127.886 129.372 -1.486 RESID 61 (L): HA 5.446 5.446 5.279 0.167 RESID 61 (L): C 175.910 175.910 176.502 -0.592 RESID 61 (L): CA 53.280 53.280 54.010 -0.730 RESID 61 (L): CB 45.970 45.970 41.455 4.515 RESID 61 (L): H 8.556 8.556 8.499 0.057 RESID 62 (T): N 120.607 120.607 118.555 2.052 RESID 62 (T): HA 4.749 4.749 4.695 0.054 RESID 62 (T): C 171.903 171.903 174.066 -2.163 RESID 62 (T): CA 60.240 60.240 60.679 -0.439 RESID 62 (T): CB 71.970 71.970 71.207 0.763 RESID 62 (T): H 9.281 9.281 9.051 0.230 N HA C CA CB H RESID 4 (M): -3.754 -0.152 0.601 0.718 1.115 0.317 RESID 5 (D): -5.337 -0.345 1.661 -0.740 -1.765 -0.430 RESID 6 (N): -2.224 -0.271 1.846 -0.858 -1.483 -0.403 RESID 7 (T): -1.452 -0.154 1.041 0.495 -0.154 -0.034 RESID 8 (E): -2.375 -0.265 -0.033 0.782 0.964 -0.296 RESID 9 (L): -4.074 0.011 ----- -0.772 0.521 -0.343 RESID 10 (P): ----- -0.481 0.414 0.444 -0.883 ----- RESID 11 (H): 5.308 -0.002 ----- -0.224 1.137 0.205 RESID 12 (P): ----- -0.044 -0.037 0.726 -0.287 ----- RESID 13 (K): -1.701 -0.119 0.418 0.093 1.643 -0.001 RESID 14 (E): -1.138 -0.080 0.069 0.852 0.409 0.181 RESID 15 (I): -6.529 0.053 0.171 -0.996 2.756 -0.486 RESID 16 (D): -3.764 -0.071 -0.966 -0.708 -0.939 -0.133 RESID 17 (N): 2.582 -0.166 1.539 0.211 -0.138 -0.185 RESID 18 (E): -0.813 -0.083 0.976 -0.702 0.932 0.017 RESID 19 (T): -4.049 -0.313 -0.223 0.532 -0.980 -0.194 RESID 20 (L): 1.727 -0.156 -0.175 0.285 -0.394 -0.028 RESID 21 (L): 2.798 0.110 ----- -1.121 0.693 -0.185 RESID 22 (P): ----- -0.085 -1.095 -0.335 0.101 ----- RESID 23 (A): -0.980 0.121 0.324 -1.873 0.280 -0.195 RESID 24 (A): 2.369 -0.222 1.580 0.183 -0.622 0.526 RESID 25 (E): -0.028 -0.115 0.589 1.364 1.000 0.019 RESID 26 (R): 2.233 -0.040 -0.774 1.639 1.654 0.725 RESID 27 (R): -3.426 0.754 -0.938 -1.573 5.456 -0.238 RESID 28 (V): 1.904 -0.176 -2.061 0.502 -0.133 0.706 RESID 29 (N): 3.917 0.400 0.526 -1.009 1.616 0.119 RESID 30 (S): 5.696 -0.347 -0.394 0.389 -1.798 0.813 RESID 31 (Q): 1.951 -0.080 0.895 0.570 -0.216 0.217 RESID 32 (A): -0.705 -0.363 -0.048 2.097 0.448 -0.078 RESID 33 (L): 1.133 0.117 -0.349 -0.856 2.630 -0.074 RESID 34 (L): 0.360 -0.874 0.037 1.284 -1.498 0.254 RESID 35 (G): -3.595 ----- ----- -0.634 ----- -0.477 RESID 36 (P): ----- -0.207 1.012 0.934 -0.297 ----- RESID 37 (D): -3.793 -0.122 -0.091 -1.387 -2.652 0.754 RESID 38 (G): -1.591 ----- -0.554 1.887 ----- -0.373 RESID 39 (K): -4.856 0.040 0.079 -0.152 1.832 -0.721 RESID 40 (V): 4.208 -0.327 -2.824 1.842 -0.488 0.168 RESID 41 (I): 7.264 0.625 0.260 -0.902 1.014 0.112 RESID 42 (I): -2.382 0.428 0.041 -0.997 2.653 0.854 RESID 43 (D): -1.597 0.013 0.483 0.054 -0.719 0.155 RESID 44 (H): 0.741 0.483 0.161 -1.263 2.827 0.535 RESID 45 (N): -0.278 -0.166 -0.164 -0.012 -0.110 -0.106 RESID 46 (G): 2.013 ----- -0.293 0.479 ----- 0.179 RESID 47 (Q): -1.333 0.011 0.114 -1.366 0.996 0.092 RESID 48 (E): 2.233 -0.537 0.493 2.046 -2.160 -0.152 RESID 49 (Y): 6.691 -0.041 0.082 0.987 1.196 0.820 RESID 50 (L): -2.772 0.171 -0.442 -1.084 1.363 0.423 RESID 51 (L): 0.475 -0.101 0.010 0.047 -1.381 0.030 RESID 52 (R): -2.260 0.412 -1.692 -0.441 1.492 0.104 RESID 53 (K): -8.808 0.595 0.066 -2.731 2.264 -0.248 RESID 54 (T): -2.054 0.377 ----- -2.050 1.752 0.574 RESID 56 (A): ----- 0.091 -0.539 -0.150 0.202 ----- RESID 57 (G): 0.445 ----- 0.614 0.553 ----- 0.030 RESID 58 (K): 0.193 -0.059 -0.308 0.447 -2.413 -0.820 RESID 59 (L): -1.758 -0.449 -1.381 -0.049 -0.101 -1.586 RESID 60 (L): -2.112 -0.239 -0.625 -1.197 1.533 0.101 RESID 61 (L): -1.486 0.167 -0.592 -0.730 4.515 0.057 RESID 62 (T): 2.052 0.054 -2.163 -0.439 0.763 0.230 DATA CS_STAT_INFO N RMS: 3.289 ppm Count: 53 Average Difference: 0.467 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 63 Average Difference: -0.006 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 54 Average Difference: 0.034 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 59 Average Difference: 0.069 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.664 ppm Count: 55 Average Difference: -0.498 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 53 Average Difference: -0.029 +/- 0.446 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.431 -0.145 RESID 3 (R): C 176.261 176.261 175.546 0.715 RESID 3 (R): CA 56.230 56.230 56.391 -0.161 RESID 3 (R): CB 30.760 30.760 30.137 0.623 RESID 4 (M): N 121.127 121.127 123.861 -2.734 RESID 4 (M): HA 4.392 4.392 4.541 -0.149 RESID 4 (M): C 175.779 175.779 174.561 1.218 RESID 4 (M): CA 55.440 55.440 55.190 0.251 RESID 4 (M): CB 32.820 32.820 34.759 -1.939 RESID 4 (M): H 8.318 8.318 8.421 -0.103 RESID 5 (D): N 121.087 121.087 120.961 0.126 RESID 5 (D): HA 4.522 4.522 4.462 0.060 RESID 5 (D): C 175.850 175.850 174.531 1.319 RESID 5 (D): CA 54.220 54.220 54.390 -0.170 RESID 5 (D): CB 41.200 41.200 40.747 0.453 RESID 5 (D): H 8.247 8.247 8.486 -0.239 RESID 6 (N): N 119.267 119.267 120.400 -1.133 RESID 6 (N): HA 4.664 4.664 4.719 -0.055 RESID 6 (N): C 175.478 175.478 176.041 -0.563 RESID 6 (N): CA 53.370 53.370 53.538 -0.168 RESID 6 (N): CB 38.520 38.520 39.041 -0.521 RESID 6 (N): H 8.320 8.320 8.478 -0.158 RESID 7 (T): N 114.228 114.228 117.239 -3.011 RESID 7 (T): HA 4.179 4.179 4.404 -0.225 RESID 7 (T): C 174.476 174.476 174.612 -0.136 RESID 7 (T): CA 62.340 62.340 62.161 0.179 RESID 7 (T): CB 69.650 69.650 69.564 0.086 RESID 7 (T): H 8.111 8.111 8.287 -0.176 RESID 8 (E): N 122.962 122.962 123.764 -0.802 RESID 8 (E): HA 4.223 4.223 4.294 -0.071 RESID 8 (E): C 176.020 176.020 176.685 -0.665 RESID 8 (E): CA 56.230 56.230 55.933 0.297 RESID 8 (E): CB 30.260 30.260 30.594 -0.334 RESID 8 (E): H 8.256 8.256 8.416 -0.160 RESID 9 (L): N 124.766 124.766 124.494 0.272 RESID 9 (L): HA 4.483 4.483 4.445 0.038 RESID 9 (L): CA 53.170 53.170 54.136 -0.966 RESID 9 (L): CB 41.590 41.590 41.329 0.261 RESID 9 (L): H 8.130 8.130 8.554 -0.424 RESID 10 (P): HA 4.292 4.292 4.521 -0.229 RESID 10 (P): C 176.337 176.337 175.948 0.389 RESID 10 (P): CA 62.850 62.850 62.538 0.312 RESID 10 (P): CB 31.920 31.920 32.415 -0.495 RESID 11 (H): N 120.147 120.147 118.309 1.838 RESID 11 (H): HA 4.825 4.825 4.762 0.063 RESID 11 (H): CA 53.430 53.430 54.000 -0.570 RESID 11 (H): CB 29.370 29.370 29.783 -0.413 RESID 11 (H): H 8.329 8.329 8.269 0.060 RESID 12 (P): HA 4.327 4.327 4.399 -0.072 RESID 12 (P): C 176.731 176.731 176.663 0.068 RESID 12 (P): CA 63.190 63.190 62.767 0.423 RESID 12 (P): CB 32.110 32.110 32.652 -0.542 RESID 13 (K): N 121.927 121.927 120.380 1.547 RESID 13 (K): HA 4.201 4.201 4.096 0.105 RESID 13 (K): C 176.622 176.622 176.863 -0.241 RESID 13 (K): CA 56.600 56.600 57.884 -1.284 RESID 13 (K): CB 33.020 33.020 32.648 0.372 RESID 13 (K): H 8.472 8.472 8.403 0.069 RESID 14 (E): N 122.532 122.532 120.181 2.351 RESID 14 (E): HA 4.205 4.205 4.532 -0.327 RESID 14 (E): C 176.326 176.326 175.430 0.896 RESID 14 (E): CA 56.570 56.570 55.668 0.902 RESID 14 (E): CB 30.100 30.100 30.104 -0.004 RESID 14 (E): H 8.442 8.442 8.341 0.101 RESID 15 (I): N 121.207 121.207 126.334 -5.127 RESID 15 (I): HA 4.067 4.067 4.036 0.031 RESID 15 (I): C 175.680 175.680 175.175 0.505 RESID 15 (I): CA 60.960 60.960 60.853 0.107 RESID 15 (I): CB 38.850 38.850 36.487 2.363 RESID 15 (I): H 8.068 8.068 8.635 -0.567 RESID 16 (D): N 124.246 124.246 123.522 0.724 RESID 16 (D): HA 4.524 4.524 4.350 0.174 RESID 16 (D): C 175.965 175.965 174.668 1.297 RESID 16 (D): CA 54.550 54.550 55.181 -0.631 RESID 16 (D): CB 40.970 40.970 41.312 -0.342 RESID 16 (D): H 8.284 8.284 7.998 0.286 RESID 17 (N): N 119.667 119.667 120.603 -0.936 RESID 17 (N): HA 4.577 4.577 4.815 -0.238 RESID 17 (N): C 175.417 175.417 174.797 0.620 RESID 17 (N): CA 53.690 53.690 52.779 0.911 RESID 17 (N): CB 38.800 38.800 40.588 -1.788 RESID 17 (N): H 8.317 8.317 8.269 0.048 RESID 18 (E): N 120.842 120.842 124.052 -3.210 RESID 18 (E): HA 4.197 4.197 4.555 -0.358 RESID 18 (E): C 176.704 176.704 175.773 0.931 RESID 18 (E): CA 56.770 56.770 55.684 1.086 RESID 18 (E): CB 30.100 30.100 29.029 1.071 RESID 18 (E): H 8.407 8.407 8.707 -0.300 RESID 19 (T): N 115.248 115.248 119.415 -4.167 RESID 19 (T): HA 4.177 4.177 4.232 -0.055 RESID 19 (T): C 174.186 174.186 174.791 -0.605 RESID 19 (T): CA 62.250 62.250 63.056 -0.806 RESID 19 (T): CB 69.650 69.650 68.844 0.807 RESID 19 (T): H 8.074 8.074 8.289 -0.215 RESID 20 (L): N 124.826 124.826 126.307 -1.481 RESID 20 (L): HA 4.264 4.264 4.369 -0.105 RESID 20 (L): C 176.698 176.698 177.435 -0.737 RESID 20 (L): CA 54.580 54.580 54.309 0.271 RESID 20 (L): CB 42.110 42.110 42.587 -0.476 RESID 20 (L): H 8.074 8.074 8.403 -0.329 RESID 21 (L): N 124.466 124.466 121.661 2.805 RESID 21 (L): HA 4.512 4.512 4.428 0.084 RESID 21 (L): CA 52.580 52.580 53.813 -1.233 RESID 21 (L): CB 41.860 41.860 41.324 0.536 RESID 21 (L): H 8.088 8.088 8.143 -0.055 RESID 22 (P): HA 4.292 4.292 4.594 -0.302 RESID 22 (P): C 176.540 176.540 176.501 0.039 RESID 22 (P): CA 62.910 62.910 62.245 0.665 RESID 22 (P): CB 32.130 32.130 32.283 -0.153 RESID 23 (A): N 124.451 124.451 124.583 -0.132 RESID 23 (A): HA 4.158 4.158 4.102 0.056 RESID 23 (A): C 177.005 177.005 176.264 0.741 RESID 23 (A): CA 52.230 52.230 53.861 -1.631 RESID 23 (A): CB 19.310 19.310 19.130 0.180 RESID 23 (A): H 8.314 8.314 8.638 -0.324 RESID 24 (A): N 121.792 121.792 119.866 1.926 RESID 24 (A): HA 4.256 4.256 4.403 -0.147 RESID 24 (A): C 177.065 177.065 175.589 1.476 RESID 24 (A): CA 51.850 51.850 52.007 -0.157 RESID 24 (A): CB 20.300 20.300 19.921 0.379 RESID 24 (A): H 7.994 7.994 7.793 0.201 RESID 25 (E): N 120.287 120.287 121.512 -1.225 RESID 25 (E): HA 4.126 4.126 4.356 -0.230 RESID 25 (E): C 176.233 176.233 175.993 0.240 RESID 25 (E): CA 56.810 56.810 55.906 0.904 RESID 25 (E): CB 30.240 30.240 29.571 0.669 RESID 25 (E): H 8.404 8.404 8.511 -0.107 RESID 26 (R): N 123.246 123.246 121.662 1.584 RESID 26 (R): HA 4.335 4.335 4.366 -0.031 RESID 26 (R): C 174.514 174.514 175.270 -0.756 RESID 26 (R): CA 56.180 56.180 55.100 1.080 RESID 26 (R): CB 31.340 31.340 29.715 1.625 RESID 26 (R): H 8.598 8.598 7.932 0.666 RESID 27 (R): N 123.563 123.563 127.367 -3.804 RESID 27 (R): HA 5.444 5.444 4.535 0.909 RESID 27 (R): C 175.308 175.308 176.097 -0.789 RESID 27 (R): CA 54.170 54.170 55.809 -1.639 RESID 27 (R): CB 34.500 34.500 29.172 5.328 RESID 27 (R): H 8.230 8.230 8.368 -0.138 RESID 28 (V): N 120.927 120.927 120.144 0.783 RESID 28 (V): HA 4.435 4.435 4.580 -0.145 RESID 28 (V): C 173.178 173.178 175.097 -1.919 RESID 28 (V): CA 59.790 59.790 59.136 0.654 RESID 28 (V): CB 35.510 35.510 35.587 -0.077 RESID 28 (V): H 9.062 9.062 8.484 0.578 RESID 29 (N): N 124.526 124.526 119.279 5.247 RESID 29 (N): HA 5.153 5.153 4.926 0.227 RESID 29 (N): C 177.848 177.848 177.383 0.465 RESID 29 (N): CA 53.160 53.160 54.169 -1.008 RESID 29 (N): CB 40.090 40.090 39.088 1.002 RESID 29 (N): H 8.779 8.779 8.531 0.248 RESID 30 (S): N 123.081 123.081 115.727 7.354 RESID 30 (S): HA 3.730 3.730 4.155 -0.425 RESID 30 (S): C 175.833 175.833 176.154 -0.321 RESID 30 (S): CA 62.010 62.010 60.971 1.039 RESID 30 (S): CB 60.920 60.920 63.041 -2.121 RESID 30 (S): H 9.338 9.338 8.582 0.756 RESID 31 (Q): N 122.307 122.307 119.990 2.317 RESID 31 (Q): HA 4.033 4.033 4.155 -0.122 RESID 31 (Q): C 177.569 177.569 176.378 1.191 RESID 31 (Q): CA 58.750 58.750 57.987 0.763 RESID 31 (Q): CB 27.810 27.810 28.170 -0.360 RESID 31 (Q): H 8.938 8.938 8.558 0.380 RESID 32 (A): N 119.987 119.987 122.003 -2.016 RESID 32 (A): HA 4.228 4.228 4.603 -0.375 RESID 32 (A): C 177.908 177.908 177.751 0.157 RESID 32 (A): CA 53.010 53.010 50.862 2.148 RESID 32 (A): CB 18.890 18.890 19.002 -0.112 RESID 32 (A): H 7.477 7.477 7.578 -0.101 RESID 33 (L): N 117.867 117.867 116.523 1.344 RESID 33 (L): HA 4.122 4.122 4.026 0.096 RESID 33 (L): C 176.348 176.348 176.824 -0.476 RESID 33 (L): CA 56.280 56.280 57.077 -0.797 RESID 33 (L): CB 44.670 44.670 42.027 2.643 RESID 33 (L): H 7.269 7.269 7.367 -0.098 RESID 34 (L): N 114.642 114.642 114.899 -0.257 RESID 34 (L): HA 3.700 3.700 4.569 -0.869 RESID 34 (L): C 177.870 177.870 177.831 0.039 RESID 34 (L): CA 55.400 55.400 54.076 1.324 RESID 34 (L): CB 42.350 42.350 43.654 -1.304 RESID 34 (L): H 7.915 7.915 7.620 0.295 RESID 35 (G): N 104.529 104.529 108.735 -4.206 RESID 35 (G): CA 44.610 44.610 45.509 -0.899 RESID 35 (G): H 7.650 7.650 8.027 -0.377 RESID 36 (P): HA 4.323 4.323 4.503 -0.180 RESID 36 (P): C 177.043 177.043 176.275 0.768 RESID 36 (P): CA 64.680 64.680 64.374 0.306 RESID 36 (P): CB 31.560 31.560 31.917 -0.357 RESID 37 (D): N 115.648 115.648 118.379 -2.731 RESID 37 (D): HA 4.496 4.496 4.661 -0.165 RESID 37 (D): C 177.279 177.279 177.391 -0.112 RESID 37 (D): CA 53.210 53.210 54.924 -1.714 RESID 37 (D): CB 40.190 40.190 42.143 -1.953 RESID 37 (D): H 8.500 8.500 7.935 0.565 RESID 38 (G): N 107.249 107.249 107.805 -0.556 RESID 38 (G): C 172.445 172.445 173.218 -0.773 RESID 38 (G): CA 47.120 47.120 45.696 1.424 RESID 38 (G): H 8.084 8.084 8.504 -0.420 RESID 39 (K): N 115.188 115.188 120.491 -5.303 RESID 39 (K): HA 5.389 5.389 5.235 0.154 RESID 39 (K): C 175.182 175.182 175.238 -0.056 RESID 39 (K): CA 54.910 54.910 54.786 0.124 RESID 39 (K): CB 36.880 36.880 33.168 3.712 RESID 39 (K): H 7.244 7.244 7.662 -0.418 RESID 40 (V): N 120.767 120.767 115.671 5.096 RESID 40 (V): HA 4.362 4.362 4.626 -0.264 RESID 40 (V): C 171.344 171.344 173.630 -2.286 RESID 40 (V): CA 61.340 61.340 59.048 2.292 RESID 40 (V): CB 35.130 35.130 35.923 -0.793 RESID 40 (V): H 8.914 8.914 8.374 0.540 RESID 41 (I): N 127.866 127.866 120.223 7.643 RESID 41 (I): HA 4.729 4.729 4.328 0.401 RESID 41 (I): C 175.237 175.237 175.511 -0.274 RESID 41 (I): CA 59.910 59.910 60.834 -0.924 RESID 41 (I): CB 39.200 39.200 38.279 0.921 RESID 41 (I): H 8.114 8.114 8.050 0.064 RESID 42 (I): N 126.986 126.986 129.383 -2.397 RESID 42 (I): HA 4.800 4.800 4.326 0.474 RESID 42 (I): C 175.187 175.187 174.628 0.559 RESID 42 (I): CA 58.830 58.830 60.766 -1.936 RESID 42 (I): CB 39.810 39.810 38.548 1.262 RESID 42 (I): H 9.249 9.249 8.705 0.544 RESID 43 (D): N 127.951 127.951 128.485 -0.534 RESID 43 (D): HA 4.971 4.971 5.519 -0.548 RESID 43 (D): C 175.505 175.505 174.542 0.963 RESID 43 (D): CA 53.970 53.970 52.485 1.485 RESID 43 (D): CB 42.210 42.210 43.195 -0.985 RESID 43 (D): H 8.800 8.800 8.614 0.186 RESID 44 (H): N 126.451 126.451 126.100 0.351 RESID 44 (H): HA 5.196 5.196 4.918 0.278 RESID 44 (H): C 174.492 174.492 174.341 0.151 RESID 44 (H): CA 54.660 54.660 56.097 -1.438 RESID 44 (H): CB 33.900 33.900 33.359 0.541 RESID 44 (H): H 9.194 9.194 8.436 0.758 RESID 45 (N): N 126.311 126.311 124.148 2.163 RESID 45 (N): HA 4.140 4.140 4.275 -0.135 RESID 45 (N): C 174.892 174.892 175.562 -0.670 RESID 45 (N): CA 53.660 53.660 53.781 -0.121 RESID 45 (N): CB 37.190 37.190 37.380 -0.190 RESID 45 (N): H 9.057 9.057 8.886 0.171 RESID 46 (G): N 105.469 105.469 104.258 1.211 RESID 46 (G): C 173.945 173.945 174.063 -0.118 RESID 46 (G): CA 45.440 45.440 45.254 0.186 RESID 46 (G): H 8.686 8.686 8.580 0.106 RESID 47 (Q): N 120.007 120.007 119.197 0.810 RESID 47 (Q): HA 4.469 4.469 4.335 0.134 RESID 47 (Q): C 174.656 174.656 174.210 0.446 RESID 47 (Q): CA 54.150 54.150 54.770 -0.620 RESID 47 (Q): CB 31.070 31.070 30.412 0.658 RESID 47 (Q): H 7.841 7.841 7.625 0.216 RESID 48 (E): N 123.081 123.081 119.410 3.671 RESID 48 (E): HA 4.739 4.739 5.277 -0.538 RESID 48 (E): C 175.877 175.877 175.173 0.704 RESID 48 (E): CA 56.170 56.170 53.901 2.269 RESID 48 (E): CB 30.730 30.730 32.237 -1.507 RESID 48 (E): H 8.505 8.505 8.300 0.205 RESID 49 (Y): N 124.226 124.226 120.047 4.179 RESID 49 (Y): HA 4.760 4.760 4.681 0.079 RESID 49 (Y): C 174.098 174.098 174.071 0.027 RESID 49 (Y): CA 56.860 56.860 55.964 0.896 RESID 49 (Y): CB 41.520 41.520 40.946 0.574 RESID 49 (Y): H 9.086 9.086 8.542 0.544 RESID 50 (L): N 123.506 123.506 126.572 -3.066 RESID 50 (L): HA 4.841 4.841 4.886 -0.045 RESID 50 (L): C 174.459 174.459 174.897 -0.438 RESID 50 (L): CA 53.840 53.840 54.397 -0.557 RESID 50 (L): CB 43.930 43.930 42.287 1.643 RESID 50 (L): H 9.147 9.147 8.783 0.364 RESID 51 (L): N 129.785 129.785 130.079 -0.294 RESID 51 (L): HA 5.233 5.233 5.121 0.112 RESID 51 (L): C 174.246 174.246 174.288 -0.042 RESID 51 (L): CA 52.940 52.940 53.084 -0.144 RESID 51 (L): CB 43.890 43.890 44.484 -0.594 RESID 51 (L): H 8.803 8.803 8.605 0.198 RESID 52 (R): N 121.867 121.867 124.664 -2.797 RESID 52 (R): HA 5.292 5.292 5.196 0.096 RESID 52 (R): C 173.561 173.561 175.293 -1.732 RESID 52 (R): CA 53.220 53.220 53.464 -0.244 RESID 52 (R): CB 34.560 34.560 33.065 1.495 RESID 52 (R): H 8.740 8.740 8.697 0.043 RESID 53 (K): N 118.467 118.467 127.548 -9.081 RESID 53 (K): HA 5.160 5.160 4.877 0.283 RESID 53 (K): C 176.879 176.879 176.807 0.072 RESID 53 (K): CA 53.660 53.660 55.918 -2.258 RESID 53 (K): CB 33.800 33.800 32.000 1.800 RESID 53 (K): H 7.912 7.912 8.352 -0.440 RESID 54 (T): N 114.428 114.428 116.310 -1.882 RESID 54 (T): HA 4.703 4.703 4.321 0.382 RESID 54 (T): CA 59.430 59.430 61.329 -1.899 RESID 54 (T): CB 71.730 71.730 70.262 1.468 RESID 54 (T): H 8.753 8.753 8.477 0.276 RESID 56 (A): HA 4.355 4.355 4.321 0.034 RESID 56 (A): C 177.569 177.569 177.826 -0.257 RESID 56 (A): CA 52.030 52.030 51.866 0.164 RESID 56 (A): CB 18.900 18.900 18.788 0.112 RESID 57 (G): N 106.509 106.509 106.860 -0.351 RESID 57 (G): C 174.678 174.678 174.070 0.608 RESID 57 (G): CA 45.600 45.600 45.052 0.548 RESID 57 (G): H 7.961 7.961 7.965 -0.004 RESID 58 (K): N 118.787 118.787 118.894 -0.107 RESID 58 (K): HA 4.628 4.628 4.641 -0.013 RESID 58 (K): C 174.755 174.755 175.012 -0.257 RESID 58 (K): CA 54.660 54.660 54.008 0.652 RESID 58 (K): CB 33.950 33.950 36.241 -2.291 RESID 58 (K): H 7.064 7.064 7.799 -0.735 RESID 59 (L): N 117.082 117.082 120.944 -3.862 RESID 59 (L): HA 4.780 4.780 4.739 0.041 RESID 59 (L): C 174.903 174.903 176.088 -1.185 RESID 59 (L): CA 53.120 53.120 53.953 -0.833 RESID 59 (L): CB 44.090 44.090 43.077 1.013 RESID 59 (L): H 6.661 6.661 8.408 -1.747 RESID 60 (L): N 121.360 121.360 127.554 -6.194 RESID 60 (L): HA 4.355 4.355 4.676 -0.321 RESID 60 (L): C 174.005 174.005 174.564 -0.559 RESID 60 (L): CA 53.830 53.830 53.919 -0.089 RESID 60 (L): CB 47.040 47.040 44.293 2.747 RESID 60 (L): H 8.457 8.457 8.671 -0.214 RESID 61 (L): N 127.886 127.886 129.846 -1.960 RESID 61 (L): HA 5.446 5.446 4.867 0.579 RESID 61 (L): C 175.910 175.910 176.448 -0.538 RESID 61 (L): CA 53.280 53.280 53.710 -0.430 RESID 61 (L): CB 45.970 45.970 41.752 4.218 RESID 61 (L): H 8.556 8.556 8.707 -0.151 RESID 62 (T): N 120.607 120.607 119.317 1.290 RESID 62 (T): HA 4.749 4.749 4.816 -0.067 RESID 62 (T): C 171.903 171.903 172.919 -1.016 RESID 62 (T): CA 60.240 60.240 60.867 -0.627 RESID 62 (T): CB 71.970 71.970 71.368 0.602 RESID 62 (T): H 9.281 9.281 9.021 0.260 N HA C CA CB H RESID 4 (M): -2.734 -0.149 1.218 0.251 -1.939 -0.103 RESID 5 (D): 0.126 0.060 1.319 -0.170 0.453 -0.239 RESID 6 (N): -1.133 -0.055 -0.563 -0.168 -0.521 -0.158 RESID 7 (T): -3.011 -0.225 -0.136 0.179 0.086 -0.176 RESID 8 (E): -0.802 -0.071 -0.665 0.297 -0.334 -0.160 RESID 9 (L): 0.272 0.038 ----- -0.966 0.261 -0.424 RESID 10 (P): ----- -0.229 0.389 0.312 -0.495 ----- RESID 11 (H): 1.838 0.063 ----- -0.570 -0.413 0.060 RESID 12 (P): ----- -0.072 0.068 0.423 -0.542 ----- RESID 13 (K): 1.547 0.105 -0.241 -1.284 0.372 0.069 RESID 14 (E): 2.351 -0.327 0.896 0.902 -0.004 0.101 RESID 15 (I): -5.127 0.031 0.505 0.107 2.363 -0.567 RESID 16 (D): 0.724 0.174 1.297 -0.631 -0.342 0.286 RESID 17 (N): -0.936 -0.238 0.620 0.911 -1.788 0.048 RESID 18 (E): -3.210 -0.358 0.931 1.086 1.071 -0.300 RESID 19 (T): -4.167 -0.055 -0.605 -0.806 0.807 -0.215 RESID 20 (L): -1.481 -0.105 -0.737 0.271 -0.476 -0.329 RESID 21 (L): 2.805 0.084 ----- -1.233 0.536 -0.055 RESID 22 (P): ----- -0.302 0.039 0.665 -0.153 ----- RESID 23 (A): -0.132 0.056 0.741 -1.631 0.180 -0.324 RESID 24 (A): 1.926 -0.147 1.476 -0.157 0.379 0.201 RESID 25 (E): -1.225 -0.230 0.240 0.904 0.669 -0.107 RESID 26 (R): 1.584 -0.031 -0.756 1.080 1.625 0.666 RESID 27 (R): -3.804 0.909 -0.789 -1.639 5.328 -0.138 RESID 28 (V): 0.783 -0.145 -1.919 0.654 -0.077 0.578 RESID 29 (N): 5.247 0.227 0.465 -1.008 1.002 0.248 RESID 30 (S): 7.354 -0.425 -0.321 1.039 -2.121 0.756 RESID 31 (Q): 2.317 -0.122 1.191 0.763 -0.360 0.380 RESID 32 (A): -2.016 -0.375 0.157 2.148 -0.112 -0.101 RESID 33 (L): 1.344 0.096 -0.476 -0.797 2.643 -0.098 RESID 34 (L): -0.257 -0.869 0.039 1.324 -1.304 0.295 RESID 35 (G): -4.206 ----- ----- -0.899 ----- -0.377 RESID 36 (P): ----- -0.180 0.768 0.306 -0.357 ----- RESID 37 (D): -2.731 -0.165 -0.112 -1.714 -1.953 0.565 RESID 38 (G): -0.556 ----- -0.773 1.424 ----- -0.420 RESID 39 (K): -5.303 0.154 -0.056 0.124 3.712 -0.418 RESID 40 (V): 5.096 -0.264 -2.286 2.292 -0.793 0.540 RESID 41 (I): 7.643 0.401 -0.274 -0.924 0.921 0.064 RESID 42 (I): -2.397 0.474 0.559 -1.936 1.262 0.544 RESID 43 (D): -0.534 -0.548 0.963 1.485 -0.985 0.186 RESID 44 (H): 0.351 0.278 0.151 -1.438 0.541 0.758 RESID 45 (N): 2.163 -0.135 -0.670 -0.121 -0.190 0.171 RESID 46 (G): 1.211 ----- -0.118 0.186 ----- 0.106 RESID 47 (Q): 0.810 0.134 0.446 -0.620 0.658 0.216 RESID 48 (E): 3.671 -0.538 0.704 2.269 -1.507 0.205 RESID 49 (Y): 4.179 0.079 0.027 0.896 0.574 0.544 RESID 50 (L): -3.066 -0.045 -0.438 -0.557 1.643 0.364 RESID 51 (L): -0.294 0.112 -0.042 -0.144 -0.594 0.198 RESID 52 (R): -2.797 0.096 -1.732 -0.244 1.495 0.043 RESID 53 (K): -9.081 0.283 0.072 -2.258 1.800 -0.440 RESID 54 (T): -1.882 0.382 ----- -1.899 1.468 0.276 RESID 56 (A): ----- 0.034 -0.257 0.164 0.112 ----- RESID 57 (G): -0.351 ----- 0.608 0.548 ----- -0.004 RESID 58 (K): -0.107 -0.013 -0.257 0.652 -2.291 -0.735 RESID 59 (L): -3.862 0.041 -1.185 -0.833 1.013 -1.747 RESID 60 (L): -6.194 -0.321 -0.559 -0.089 2.747 -0.214 RESID 61 (L): -1.960 0.579 -0.538 -0.430 4.218 -0.151 RESID 62 (T): 1.290 -0.067 -1.016 -0.627 0.602 0.260 DATA CS_STAT_INFO N RMS: 3.236 ppm Count: 53 Average Difference: 0.353 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 63 Average Difference: -0.011 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 54 Average Difference: 0.017 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 59 Average Difference: 0.039 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 55 Average Difference: -0.391 +/- 1.505 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 53 Average Difference: -0.014 +/- 0.426 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.434 -0.148 RESID 3 (R): C 176.261 176.261 175.966 0.295 RESID 3 (R): CA 56.230 56.230 56.274 -0.044 RESID 3 (R): CB 30.760 30.760 30.866 -0.106 RESID 4 (M): N 121.127 121.127 116.870 4.257 RESID 4 (M): HA 4.392 4.392 4.249 0.143 RESID 4 (M): C 175.779 175.779 174.800 0.979 RESID 4 (M): CA 55.440 55.440 56.154 -0.715 RESID 4 (M): CB 32.820 32.820 32.473 0.347 RESID 4 (M): H 8.318 8.318 8.112 0.206 RESID 5 (D): N 121.087 121.087 121.539 -0.452 RESID 5 (D): HA 4.522 4.522 4.814 -0.292 RESID 5 (D): C 175.850 175.850 174.856 0.994 RESID 5 (D): CA 54.220 54.220 54.459 -0.239 RESID 5 (D): CB 41.200 41.200 41.271 -0.071 RESID 5 (D): H 8.247 8.247 8.447 -0.200 RESID 6 (N): N 119.267 119.267 122.374 -3.107 RESID 6 (N): HA 4.664 4.664 4.979 -0.315 RESID 6 (N): C 175.478 175.478 174.942 0.536 RESID 6 (N): CA 53.370 53.370 53.299 0.071 RESID 6 (N): CB 38.520 38.520 39.470 -0.950 RESID 6 (N): H 8.320 8.320 8.391 -0.071 RESID 7 (T): N 114.228 114.228 117.839 -3.611 RESID 7 (T): HA 4.179 4.179 4.449 -0.270 RESID 7 (T): C 174.476 174.476 174.953 -0.477 RESID 7 (T): CA 62.340 62.340 61.745 0.595 RESID 7 (T): CB 69.650 69.650 69.959 -0.309 RESID 7 (T): H 8.111 8.111 8.040 0.071 RESID 8 (E): N 122.962 122.962 121.816 1.146 RESID 8 (E): HA 4.223 4.223 4.357 -0.134 RESID 8 (E): C 176.020 176.020 176.387 -0.367 RESID 8 (E): CA 56.230 56.230 56.288 -0.058 RESID 8 (E): CB 30.260 30.260 30.083 0.177 RESID 8 (E): H 8.256 8.256 8.410 -0.154 RESID 9 (L): N 124.766 124.766 124.365 0.401 RESID 9 (L): HA 4.483 4.483 4.348 0.135 RESID 9 (L): CA 53.170 53.170 53.760 -0.590 RESID 9 (L): CB 41.590 41.590 41.549 0.041 RESID 9 (L): H 8.130 8.130 8.303 -0.173 RESID 10 (P): HA 4.292 4.292 4.436 -0.144 RESID 10 (P): C 176.337 176.337 176.176 0.161 RESID 10 (P): CA 62.850 62.850 63.269 -0.419 RESID 10 (P): CB 31.920 31.920 31.516 0.404 RESID 11 (H): N 120.147 120.147 125.751 -5.604 RESID 11 (H): HA 4.825 4.825 4.625 0.200 RESID 11 (H): CA 53.430 53.430 54.467 -1.036 RESID 11 (H): CB 29.370 29.370 29.849 -0.479 RESID 11 (H): H 8.329 8.329 8.604 -0.275 RESID 12 (P): HA 4.327 4.327 4.541 -0.214 RESID 12 (P): C 176.731 176.731 175.294 1.437 RESID 12 (P): CA 63.190 63.190 61.925 1.265 RESID 12 (P): CB 32.110 32.110 33.001 -0.891 RESID 13 (K): N 121.927 121.927 120.388 1.539 RESID 13 (K): HA 4.201 4.201 4.468 -0.267 RESID 13 (K): C 176.622 176.622 175.830 0.792 RESID 13 (K): CA 56.600 56.600 55.528 1.072 RESID 13 (K): CB 33.020 33.020 33.505 -0.485 RESID 13 (K): H 8.472 8.472 8.224 0.248 RESID 14 (E): N 122.532 122.532 124.059 -1.527 RESID 14 (E): HA 4.205 4.205 4.451 -0.246 RESID 14 (E): C 176.326 176.326 175.999 0.327 RESID 14 (E): CA 56.570 56.570 55.932 0.638 RESID 14 (E): CB 30.100 30.100 30.489 -0.389 RESID 14 (E): H 8.442 8.442 8.493 -0.051 RESID 15 (I): N 121.207 121.207 124.064 -2.857 RESID 15 (I): HA 4.067 4.067 4.236 -0.169 RESID 15 (I): C 175.680 175.680 175.233 0.447 RESID 15 (I): CA 60.960 60.960 60.742 0.218 RESID 15 (I): CB 38.850 38.850 39.327 -0.477 RESID 15 (I): H 8.068 8.068 8.358 -0.290 RESID 16 (D): N 124.246 124.246 126.701 -2.455 RESID 16 (D): HA 4.524 4.524 4.733 -0.209 RESID 16 (D): C 175.965 175.965 175.800 0.165 RESID 16 (D): CA 54.550 54.550 53.126 1.424 RESID 16 (D): CB 40.970 40.970 42.828 -1.858 RESID 16 (D): H 8.284 8.284 8.507 -0.223 RESID 17 (N): N 119.667 119.667 123.120 -3.453 RESID 17 (N): HA 4.577 4.577 4.595 -0.018 RESID 17 (N): C 175.417 175.417 174.444 0.973 RESID 17 (N): CA 53.690 53.690 53.540 0.150 RESID 17 (N): CB 38.800 38.800 37.593 1.207 RESID 17 (N): H 8.317 8.317 8.860 -0.543 RESID 18 (E): N 120.842 120.842 120.641 0.201 RESID 18 (E): HA 4.197 4.197 4.537 -0.340 RESID 18 (E): C 176.704 176.704 176.293 0.411 RESID 18 (E): CA 56.770 56.770 55.582 1.188 RESID 18 (E): CB 30.100 30.100 30.354 -0.254 RESID 18 (E): H 8.407 8.407 7.902 0.505 RESID 19 (T): N 115.248 115.248 116.922 -1.674 RESID 19 (T): HA 4.177 4.177 4.193 -0.016 RESID 19 (T): C 174.186 174.186 175.146 -0.960 RESID 19 (T): CA 62.250 62.250 63.441 -1.191 RESID 19 (T): CB 69.650 69.650 69.546 0.104 RESID 19 (T): H 8.074 8.074 8.030 0.044 RESID 20 (L): N 124.826 124.826 126.014 -1.188 RESID 20 (L): HA 4.264 4.264 4.167 0.097 RESID 20 (L): C 176.698 176.698 176.545 0.153 RESID 20 (L): CA 54.580 54.580 55.107 -0.527 RESID 20 (L): CB 42.110 42.110 42.142 -0.032 RESID 20 (L): H 8.074 8.074 8.153 -0.079 RESID 21 (L): N 124.466 124.466 118.060 6.406 RESID 21 (L): HA 4.512 4.512 4.107 0.405 RESID 21 (L): CA 52.580 52.580 54.424 -1.844 RESID 21 (L): CB 41.860 41.860 40.839 1.021 RESID 21 (L): H 8.088 8.088 8.296 -0.208 RESID 22 (P): HA 4.292 4.292 4.470 -0.178 RESID 22 (P): C 176.540 176.540 177.677 -1.137 RESID 22 (P): CA 62.910 62.910 63.012 -0.102 RESID 22 (P): CB 32.130 32.130 32.073 0.057 RESID 23 (A): N 124.451 124.451 125.554 -1.103 RESID 23 (A): HA 4.158 4.158 4.054 0.104 RESID 23 (A): C 177.005 177.005 176.165 0.840 RESID 23 (A): CA 52.230 52.230 53.928 -1.698 RESID 23 (A): CB 19.310 19.310 19.027 0.283 RESID 23 (A): H 8.314 8.314 8.618 -0.304 RESID 24 (A): N 121.792 121.792 118.648 3.144 RESID 24 (A): HA 4.256 4.256 4.490 -0.234 RESID 24 (A): C 177.065 177.065 175.778 1.287 RESID 24 (A): CA 51.850 51.850 51.836 0.014 RESID 24 (A): CB 20.300 20.300 20.686 -0.386 RESID 24 (A): H 7.994 7.994 7.484 0.510 RESID 25 (E): N 120.287 120.287 120.561 -0.274 RESID 25 (E): HA 4.126 4.126 4.235 -0.109 RESID 25 (E): C 176.233 176.233 176.123 0.110 RESID 25 (E): CA 56.810 56.810 55.923 0.887 RESID 25 (E): CB 30.240 30.240 28.942 1.298 RESID 25 (E): H 8.404 8.404 8.604 -0.200 RESID 26 (R): N 123.246 123.246 121.616 1.630 RESID 26 (R): HA 4.335 4.335 4.323 0.012 RESID 26 (R): C 174.514 174.514 175.236 -0.722 RESID 26 (R): CA 56.180 56.180 54.819 1.361 RESID 26 (R): CB 31.340 31.340 29.545 1.795 RESID 26 (R): H 8.598 8.598 8.013 0.585 RESID 27 (R): N 123.563 123.563 127.294 -3.731 RESID 27 (R): HA 5.444 5.444 4.604 0.840 RESID 27 (R): C 175.308 175.308 176.292 -0.984 RESID 27 (R): CA 54.170 54.170 56.211 -2.041 RESID 27 (R): CB 34.500 34.500 29.525 4.975 RESID 27 (R): H 8.230 8.230 8.336 -0.106 RESID 28 (V): N 120.927 120.927 119.524 1.403 RESID 28 (V): HA 4.435 4.435 4.644 -0.209 RESID 28 (V): C 173.178 173.178 174.513 -1.335 RESID 28 (V): CA 59.790 59.790 59.197 0.593 RESID 28 (V): CB 35.510 35.510 35.937 -0.427 RESID 28 (V): H 9.062 9.062 8.522 0.540 RESID 29 (N): N 124.526 124.526 119.774 4.752 RESID 29 (N): HA 5.153 5.153 4.782 0.371 RESID 29 (N): C 177.848 177.848 177.135 0.713 RESID 29 (N): CA 53.160 53.160 53.489 -0.329 RESID 29 (N): CB 40.090 40.090 39.152 0.938 RESID 29 (N): H 8.779 8.779 8.528 0.251 RESID 30 (S): N 123.081 123.081 117.578 5.503 RESID 30 (S): HA 3.730 3.730 4.177 -0.447 RESID 30 (S): C 175.833 175.833 176.665 -0.832 RESID 30 (S): CA 62.010 62.010 61.048 0.962 RESID 30 (S): CB 60.920 60.920 63.085 -2.165 RESID 30 (S): H 9.338 9.338 8.490 0.848 RESID 31 (Q): N 122.307 122.307 121.020 1.287 RESID 31 (Q): HA 4.033 4.033 4.160 -0.127 RESID 31 (Q): C 177.569 177.569 176.583 0.986 RESID 31 (Q): CA 58.750 58.750 58.312 0.438 RESID 31 (Q): CB 27.810 27.810 28.570 -0.760 RESID 31 (Q): H 8.938 8.938 8.556 0.382 RESID 32 (A): N 119.987 119.987 120.890 -0.903 RESID 32 (A): HA 4.228 4.228 4.622 -0.394 RESID 32 (A): C 177.908 177.908 177.964 -0.056 RESID 32 (A): CA 53.010 53.010 50.906 2.104 RESID 32 (A): CB 18.890 18.890 18.506 0.384 RESID 32 (A): H 7.477 7.477 7.707 -0.230 RESID 33 (L): N 117.867 117.867 116.941 0.926 RESID 33 (L): HA 4.122 4.122 4.025 0.097 RESID 33 (L): C 176.348 176.348 176.516 -0.168 RESID 33 (L): CA 56.280 56.280 57.073 -0.793 RESID 33 (L): CB 44.670 44.670 42.083 2.587 RESID 33 (L): H 7.269 7.269 7.439 -0.170 RESID 34 (L): N 114.642 114.642 114.532 0.110 RESID 34 (L): HA 3.700 3.700 4.566 -0.866 RESID 34 (L): C 177.870 177.870 178.080 -0.210 RESID 34 (L): CA 55.400 55.400 54.266 1.134 RESID 34 (L): CB 42.350 42.350 43.885 -1.535 RESID 34 (L): H 7.915 7.915 7.616 0.299 RESID 35 (G): N 104.529 104.529 107.508 -2.979 RESID 35 (G): CA 44.610 44.610 45.336 -0.726 RESID 35 (G): H 7.650 7.650 8.102 -0.452 RESID 36 (P): HA 4.323 4.323 4.442 -0.119 RESID 36 (P): C 177.043 177.043 176.603 0.440 RESID 36 (P): CA 64.680 64.680 64.291 0.389 RESID 36 (P): CB 31.560 31.560 31.953 -0.393 RESID 37 (D): N 115.648 115.648 119.700 -4.052 RESID 37 (D): HA 4.496 4.496 4.480 0.016 RESID 37 (D): C 177.279 177.279 177.624 -0.345 RESID 37 (D): CA 53.210 53.210 55.308 -2.098 RESID 37 (D): CB 40.190 40.190 40.877 -0.687 RESID 37 (D): H 8.500 8.500 7.923 0.577 RESID 38 (G): N 107.249 107.249 106.244 1.005 RESID 38 (G): C 172.445 172.445 173.427 -0.982 RESID 38 (G): CA 47.120 47.120 45.984 1.136 RESID 38 (G): H 8.084 8.084 8.067 0.017 RESID 39 (K): N 115.188 115.188 118.332 -3.144 RESID 39 (K): HA 5.389 5.389 5.455 -0.066 RESID 39 (K): C 175.182 175.182 175.094 0.088 RESID 39 (K): CA 54.910 54.910 54.934 -0.023 RESID 39 (K): CB 36.880 36.880 34.058 2.822 RESID 39 (K): H 7.244 7.244 7.400 -0.156 RESID 40 (V): N 120.767 120.767 116.180 4.587 RESID 40 (V): HA 4.362 4.362 4.597 -0.235 RESID 40 (V): C 171.344 171.344 173.909 -2.565 RESID 40 (V): CA 61.340 61.340 59.346 1.994 RESID 40 (V): CB 35.130 35.130 35.684 -0.554 RESID 40 (V): H 8.914 8.914 8.513 0.401 RESID 41 (I): N 127.866 127.866 121.163 6.703 RESID 41 (I): HA 4.729 4.729 4.808 -0.079 RESID 41 (I): C 175.237 175.237 175.784 -0.547 RESID 41 (I): CA 59.910 59.910 60.539 -0.629 RESID 41 (I): CB 39.200 39.200 38.015 1.185 RESID 41 (I): H 8.114 8.114 7.950 0.164 RESID 42 (I): N 126.986 126.986 129.711 -2.725 RESID 42 (I): HA 4.800 4.800 4.192 0.608 RESID 42 (I): C 175.187 175.187 174.587 0.600 RESID 42 (I): CA 58.830 58.830 61.125 -2.295 RESID 42 (I): CB 39.810 39.810 38.288 1.522 RESID 42 (I): H 9.249 9.249 8.339 0.910 RESID 43 (D): N 127.951 127.951 128.462 -0.511 RESID 43 (D): HA 4.971 4.971 4.817 0.154 RESID 43 (D): C 175.505 175.505 174.405 1.100 RESID 43 (D): CA 53.970 53.970 53.212 0.758 RESID 43 (D): CB 42.210 42.210 42.193 0.017 RESID 43 (D): H 8.800 8.800 8.564 0.236 RESID 44 (H): N 126.451 126.451 126.951 -0.500 RESID 44 (H): HA 5.196 5.196 4.900 0.296 RESID 44 (H): C 174.492 174.492 174.732 -0.240 RESID 44 (H): CA 54.660 54.660 55.494 -0.834 RESID 44 (H): CB 33.900 33.900 31.341 2.559 RESID 44 (H): H 9.194 9.194 8.379 0.815 RESID 45 (N): N 126.311 126.311 126.859 -0.548 RESID 45 (N): HA 4.140 4.140 4.348 -0.208 RESID 45 (N): C 174.892 174.892 175.387 -0.495 RESID 45 (N): CA 53.660 53.660 53.310 0.350 RESID 45 (N): CB 37.190 37.190 37.534 -0.344 RESID 45 (N): H 9.057 9.057 9.163 -0.106 RESID 46 (G): N 105.469 105.469 103.582 1.887 RESID 46 (G): C 173.945 173.945 174.124 -0.179 RESID 46 (G): CA 45.440 45.440 45.172 0.268 RESID 46 (G): H 8.686 8.686 8.198 0.488 RESID 47 (Q): N 120.007 120.007 122.495 -2.488 RESID 47 (Q): HA 4.469 4.469 4.233 0.236 RESID 47 (Q): C 174.656 174.656 174.948 -0.292 RESID 47 (Q): CA 54.150 54.150 54.910 -0.760 RESID 47 (Q): CB 31.070 31.070 29.079 1.991 RESID 47 (Q): H 7.841 7.841 7.591 0.250 RESID 48 (E): N 123.081 123.081 124.856 -1.775 RESID 48 (E): HA 4.739 4.739 5.048 -0.309 RESID 48 (E): C 175.877 175.877 175.194 0.683 RESID 48 (E): CA 56.170 56.170 54.840 1.329 RESID 48 (E): CB 30.730 30.730 30.565 0.165 RESID 48 (E): H 8.505 8.505 8.540 -0.035 RESID 49 (Y): N 124.226 124.226 119.428 4.798 RESID 49 (Y): HA 4.760 4.760 4.907 -0.147 RESID 49 (Y): C 174.098 174.098 174.304 -0.206 RESID 49 (Y): CA 56.860 56.860 55.552 1.308 RESID 49 (Y): CB 41.520 41.520 41.286 0.234 RESID 49 (Y): H 9.086 9.086 8.292 0.794 RESID 50 (L): N 123.506 123.506 122.003 1.503 RESID 50 (L): HA 4.841 4.841 5.288 -0.447 RESID 50 (L): C 174.459 174.459 174.742 -0.283 RESID 50 (L): CA 53.840 53.840 53.912 -0.072 RESID 50 (L): CB 43.930 43.930 44.488 -0.558 RESID 50 (L): H 9.147 9.147 8.618 0.529 RESID 51 (L): N 129.785 129.785 129.684 0.101 RESID 51 (L): HA 5.233 5.233 5.240 -0.007 RESID 51 (L): C 174.246 174.246 174.390 -0.144 RESID 51 (L): CA 52.940 52.940 52.967 -0.027 RESID 51 (L): CB 43.890 43.890 44.703 -0.813 RESID 51 (L): H 8.803 8.803 8.594 0.209 RESID 52 (R): N 121.867 121.867 125.554 -3.687 RESID 52 (R): HA 5.292 5.292 5.021 0.271 RESID 52 (R): C 173.561 173.561 175.289 -1.728 RESID 52 (R): CA 53.220 53.220 53.920 -0.700 RESID 52 (R): CB 34.560 34.560 33.242 1.318 RESID 52 (R): H 8.740 8.740 8.684 0.056 RESID 53 (K): N 118.467 118.467 128.035 -9.568 RESID 53 (K): HA 5.160 5.160 4.835 0.325 RESID 53 (K): C 176.879 176.879 176.832 0.047 RESID 53 (K): CA 53.660 53.660 56.180 -2.520 RESID 53 (K): CB 33.800 33.800 31.836 1.964 RESID 53 (K): H 7.912 7.912 8.254 -0.342 RESID 54 (T): N 114.428 114.428 117.573 -3.145 RESID 54 (T): HA 4.703 4.703 4.473 0.230 RESID 54 (T): CA 59.430 59.430 61.945 -2.515 RESID 54 (T): CB 71.730 71.730 70.496 1.234 RESID 54 (T): H 8.753 8.753 8.204 0.549 RESID 56 (A): HA 4.355 4.355 4.305 0.050 RESID 56 (A): C 177.569 177.569 177.381 0.188 RESID 56 (A): CA 52.030 52.030 52.340 -0.310 RESID 56 (A): CB 18.900 18.900 18.807 0.093 RESID 57 (G): N 106.509 106.509 105.738 0.771 RESID 57 (G): C 174.678 174.678 173.671 1.007 RESID 57 (G): CA 45.600 45.600 44.752 0.848 RESID 57 (G): H 7.961 7.961 7.836 0.125 RESID 58 (K): N 118.787 118.787 118.879 -0.092 RESID 58 (K): HA 4.628 4.628 4.699 -0.071 RESID 58 (K): C 174.755 174.755 174.866 -0.111 RESID 58 (K): CA 54.660 54.660 54.098 0.562 RESID 58 (K): CB 33.950 33.950 36.397 -2.447 RESID 58 (K): H 7.064 7.064 7.832 -0.768 RESID 59 (L): N 117.082 117.082 120.079 -2.997 RESID 59 (L): HA 4.780 4.780 5.177 -0.397 RESID 59 (L): C 174.903 174.903 176.004 -1.101 RESID 59 (L): CA 53.120 53.120 53.625 -0.505 RESID 59 (L): CB 44.090 44.090 43.971 0.119 RESID 59 (L): H 6.661 6.661 8.317 -1.656 RESID 60 (L): N 121.360 121.360 126.173 -4.813 RESID 60 (L): HA 4.355 4.355 4.633 -0.279 RESID 60 (L): C 174.005 174.005 174.789 -0.784 RESID 60 (L): CA 53.830 53.830 54.072 -0.242 RESID 60 (L): CB 47.040 47.040 44.322 2.718 RESID 60 (L): H 8.457 8.457 8.565 -0.108 RESID 61 (L): N 127.886 127.886 129.097 -1.211 RESID 61 (L): HA 5.446 5.446 4.919 0.527 RESID 61 (L): C 175.910 175.910 176.174 -0.264 RESID 61 (L): CA 53.280 53.280 53.515 -0.235 RESID 61 (L): CB 45.970 45.970 41.252 4.718 RESID 61 (L): H 8.556 8.556 8.715 -0.159 RESID 62 (T): N 120.607 120.607 118.805 1.802 RESID 62 (T): HA 4.749 4.749 4.703 0.046 RESID 62 (T): C 171.903 171.903 173.484 -1.581 RESID 62 (T): CA 60.240 60.240 60.857 -0.617 RESID 62 (T): CB 71.970 71.970 71.634 0.336 RESID 62 (T): H 9.281 9.281 8.891 0.390 N HA C CA CB H RESID 4 (M): 4.257 0.143 0.979 -0.715 0.347 0.206 RESID 5 (D): -0.452 -0.292 0.994 -0.239 -0.071 -0.200 RESID 6 (N): -3.107 -0.315 0.536 0.071 -0.950 -0.071 RESID 7 (T): -3.611 -0.270 -0.477 0.595 -0.309 0.071 RESID 8 (E): 1.146 -0.134 -0.367 -0.058 0.177 -0.154 RESID 9 (L): 0.401 0.135 ----- -0.590 0.041 -0.173 RESID 10 (P): ----- -0.144 0.161 -0.419 0.404 ----- RESID 11 (H): -5.604 0.200 ----- -1.036 -0.479 -0.275 RESID 12 (P): ----- -0.214 1.437 1.265 -0.891 ----- RESID 13 (K): 1.539 -0.267 0.792 1.072 -0.485 0.248 RESID 14 (E): -1.527 -0.246 0.327 0.638 -0.389 -0.051 RESID 15 (I): -2.857 -0.169 0.447 0.218 -0.477 -0.290 RESID 16 (D): -2.455 -0.209 0.165 1.424 -1.858 -0.223 RESID 17 (N): -3.453 -0.018 0.973 0.150 1.207 -0.543 RESID 18 (E): 0.201 -0.340 0.411 1.188 -0.254 0.505 RESID 19 (T): -1.674 -0.016 -0.960 -1.191 0.104 0.044 RESID 20 (L): -1.188 0.097 0.153 -0.527 -0.032 -0.079 RESID 21 (L): 6.406 0.405 ----- -1.844 1.021 -0.208 RESID 22 (P): ----- -0.178 -1.137 -0.102 0.057 ----- RESID 23 (A): -1.103 0.104 0.840 -1.698 0.283 -0.304 RESID 24 (A): 3.144 -0.234 1.287 0.014 -0.386 0.510 RESID 25 (E): -0.274 -0.109 0.110 0.887 1.298 -0.200 RESID 26 (R): 1.630 0.012 -0.722 1.361 1.795 0.585 RESID 27 (R): -3.731 0.840 -0.984 -2.041 4.975 -0.106 RESID 28 (V): 1.403 -0.209 -1.335 0.593 -0.427 0.540 RESID 29 (N): 4.752 0.371 0.713 -0.329 0.938 0.251 RESID 30 (S): 5.503 -0.447 -0.832 0.962 -2.165 0.848 RESID 31 (Q): 1.287 -0.127 0.986 0.438 -0.760 0.382 RESID 32 (A): -0.903 -0.394 -0.056 2.104 0.384 -0.230 RESID 33 (L): 0.926 0.097 -0.168 -0.793 2.587 -0.170 RESID 34 (L): 0.110 -0.866 -0.210 1.134 -1.535 0.299 RESID 35 (G): -2.979 ----- ----- -0.726 ----- -0.452 RESID 36 (P): ----- -0.119 0.440 0.389 -0.393 ----- RESID 37 (D): -4.052 0.016 -0.345 -2.098 -0.687 0.577 RESID 38 (G): 1.005 ----- -0.982 1.136 ----- 0.017 RESID 39 (K): -3.144 -0.066 0.088 -0.023 2.822 -0.156 RESID 40 (V): 4.587 -0.235 -2.565 1.994 -0.554 0.401 RESID 41 (I): 6.703 -0.079 -0.547 -0.629 1.185 0.164 RESID 42 (I): -2.725 0.608 0.600 -2.295 1.522 0.910 RESID 43 (D): -0.511 0.154 1.100 0.758 0.017 0.236 RESID 44 (H): -0.500 0.296 -0.240 -0.834 2.559 0.815 RESID 45 (N): -0.548 -0.208 -0.495 0.350 -0.344 -0.106 RESID 46 (G): 1.887 ----- -0.179 0.268 ----- 0.488 RESID 47 (Q): -2.488 0.236 -0.292 -0.760 1.991 0.250 RESID 48 (E): -1.775 -0.309 0.683 1.329 0.165 -0.035 RESID 49 (Y): 4.798 -0.147 -0.206 1.308 0.234 0.794 RESID 50 (L): 1.503 -0.447 -0.283 -0.072 -0.558 0.529 RESID 51 (L): 0.101 -0.007 -0.144 -0.027 -0.813 0.209 RESID 52 (R): -3.687 0.271 -1.728 -0.700 1.318 0.056 RESID 53 (K): -9.568 0.325 0.047 -2.520 1.964 -0.342 RESID 54 (T): -3.145 0.230 ----- -2.515 1.234 0.549 RESID 56 (A): ----- 0.050 0.188 -0.310 0.093 ----- RESID 57 (G): 0.771 ----- 1.007 0.848 ----- 0.125 RESID 58 (K): -0.092 -0.071 -0.111 0.562 -2.447 -0.768 RESID 59 (L): -2.997 -0.397 -1.101 -0.505 0.119 -1.656 RESID 60 (L): -4.813 -0.279 -0.784 -0.242 2.718 -0.108 RESID 61 (L): -1.211 0.527 -0.264 -0.235 4.718 -0.159 RESID 62 (T): 1.802 0.046 -1.581 -0.617 0.336 0.390 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 53 Average Difference: 0.383 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 63 Average Difference: -0.010 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 54 Average Difference: 0.062 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 59 Average Difference: 0.062 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 55 Average Difference: -0.386 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 53 Average Difference: -0.074 +/- 0.447 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.456 -0.170 RESID 3 (R): C 176.261 176.261 175.195 1.066 RESID 3 (R): CA 56.230 56.230 56.194 0.036 RESID 3 (R): CB 30.760 30.760 31.194 -0.434 RESID 4 (M): N 121.127 121.127 127.707 -6.580 RESID 4 (M): HA 4.392 4.392 4.414 -0.022 RESID 4 (M): C 175.779 175.779 175.424 0.355 RESID 4 (M): CA 55.440 55.440 55.092 0.348 RESID 4 (M): CB 32.820 32.820 32.490 0.330 RESID 4 (M): H 8.318 8.318 8.677 -0.359 RESID 5 (D): N 121.087 121.087 126.726 -5.639 RESID 5 (D): HA 4.522 4.522 4.500 0.022 RESID 5 (D): C 175.850 175.850 176.288 -0.438 RESID 5 (D): CA 54.220 54.220 54.183 0.037 RESID 5 (D): CB 41.200 41.200 41.407 -0.207 RESID 5 (D): H 8.247 8.247 8.366 -0.119 RESID 6 (N): N 119.267 119.267 123.191 -3.924 RESID 6 (N): HA 4.664 4.664 4.715 -0.051 RESID 6 (N): C 175.478 175.478 175.111 0.367 RESID 6 (N): CA 53.370 53.370 52.994 0.376 RESID 6 (N): CB 38.520 38.520 39.513 -0.993 RESID 6 (N): H 8.320 8.320 8.401 -0.081 RESID 7 (T): N 114.228 114.228 115.679 -1.451 RESID 7 (T): HA 4.179 4.179 4.411 -0.232 RESID 7 (T): C 174.476 174.476 175.024 -0.548 RESID 7 (T): CA 62.340 62.340 62.521 -0.181 RESID 7 (T): CB 69.650 69.650 69.477 0.173 RESID 7 (T): H 8.111 8.111 8.201 -0.090 RESID 8 (E): N 122.962 122.962 124.617 -1.655 RESID 8 (E): HA 4.223 4.223 4.377 -0.154 RESID 8 (E): C 176.020 176.020 176.001 0.019 RESID 8 (E): CA 56.230 56.230 55.694 0.535 RESID 8 (E): CB 30.260 30.260 30.234 0.026 RESID 8 (E): H 8.256 8.256 8.370 -0.114 RESID 9 (L): N 124.766 124.766 121.557 3.209 RESID 9 (L): HA 4.483 4.483 4.485 -0.002 RESID 9 (L): CA 53.170 53.170 53.333 -0.163 RESID 9 (L): CB 41.590 41.590 41.123 0.467 RESID 9 (L): H 8.130 8.130 8.167 -0.037 RESID 10 (P): HA 4.292 4.292 4.293 -0.001 RESID 10 (P): C 176.337 176.337 175.974 0.363 RESID 10 (P): CA 62.850 62.850 62.575 0.275 RESID 10 (P): CB 31.920 31.920 32.200 -0.280 RESID 11 (H): N 120.147 120.147 117.759 2.388 RESID 11 (H): HA 4.825 4.825 4.581 0.244 RESID 11 (H): CA 53.430 53.430 55.354 -1.924 RESID 11 (H): CB 29.370 29.370 29.165 0.205 RESID 11 (H): H 8.329 8.329 8.242 0.087 RESID 12 (P): HA 4.327 4.327 4.603 -0.276 RESID 12 (P): C 176.731 176.731 176.044 0.687 RESID 12 (P): CA 63.190 63.190 62.436 0.754 RESID 12 (P): CB 32.110 32.110 33.006 -0.896 RESID 13 (K): N 121.927 121.927 119.326 2.601 RESID 13 (K): HA 4.201 4.201 4.464 -0.263 RESID 13 (K): C 176.622 176.622 176.365 0.257 RESID 13 (K): CA 56.600 56.600 55.670 0.930 RESID 13 (K): CB 33.020 33.020 33.988 -0.968 RESID 13 (K): H 8.472 8.472 8.452 0.020 RESID 14 (E): N 122.532 122.532 121.278 1.254 RESID 14 (E): HA 4.205 4.205 4.382 -0.177 RESID 14 (E): C 176.326 176.326 175.985 0.341 RESID 14 (E): CA 56.570 56.570 56.333 0.237 RESID 14 (E): CB 30.100 30.100 30.320 -0.220 RESID 14 (E): H 8.442 8.442 8.416 0.026 RESID 15 (I): N 121.207 121.207 121.820 -0.613 RESID 15 (I): HA 4.067 4.067 4.114 -0.047 RESID 15 (I): C 175.680 175.680 176.104 -0.424 RESID 15 (I): CA 60.960 60.960 61.353 -0.393 RESID 15 (I): CB 38.850 38.850 38.633 0.217 RESID 15 (I): H 8.068 8.068 8.257 -0.189 RESID 16 (D): N 124.246 124.246 126.970 -2.724 RESID 16 (D): HA 4.524 4.524 4.754 -0.230 RESID 16 (D): C 175.965 175.965 175.055 0.910 RESID 16 (D): CA 54.550 54.550 53.856 0.694 RESID 16 (D): CB 40.970 40.970 41.930 -0.960 RESID 16 (D): H 8.284 8.284 8.580 -0.296 RESID 17 (N): N 119.667 119.667 121.677 -2.010 RESID 17 (N): HA 4.577 4.577 4.910 -0.333 RESID 17 (N): C 175.417 175.417 174.934 0.483 RESID 17 (N): CA 53.690 53.690 53.237 0.453 RESID 17 (N): CB 38.800 38.800 39.729 -0.929 RESID 17 (N): H 8.317 8.317 8.701 -0.384 RESID 18 (E): N 120.842 120.842 123.153 -2.311 RESID 18 (E): HA 4.197 4.197 4.513 -0.316 RESID 18 (E): C 176.704 176.704 175.776 0.928 RESID 18 (E): CA 56.770 56.770 55.809 0.961 RESID 18 (E): CB 30.100 30.100 29.345 0.755 RESID 18 (E): H 8.407 8.407 8.670 -0.263 RESID 19 (T): N 115.248 115.248 117.409 -2.161 RESID 19 (T): HA 4.177 4.177 4.267 -0.090 RESID 19 (T): C 174.186 174.186 174.930 -0.744 RESID 19 (T): CA 62.250 62.250 63.222 -0.973 RESID 19 (T): CB 69.650 69.650 69.269 0.381 RESID 19 (T): H 8.074 8.074 7.962 0.112 RESID 20 (L): N 124.826 124.826 127.251 -2.425 RESID 20 (L): HA 4.264 4.264 4.377 -0.113 RESID 20 (L): C 176.698 176.698 177.079 -0.381 RESID 20 (L): CA 54.580 54.580 54.298 0.282 RESID 20 (L): CB 42.110 42.110 42.461 -0.351 RESID 20 (L): H 8.074 8.074 8.357 -0.283 RESID 21 (L): N 124.466 124.466 122.310 2.156 RESID 21 (L): HA 4.512 4.512 4.652 -0.140 RESID 21 (L): CA 52.580 52.580 53.243 -0.663 RESID 21 (L): CB 41.860 41.860 41.535 0.325 RESID 21 (L): H 8.088 8.088 8.153 -0.065 RESID 22 (P): HA 4.292 4.292 4.460 -0.168 RESID 22 (P): C 176.540 176.540 177.323 -0.783 RESID 22 (P): CA 62.910 62.910 62.485 0.425 RESID 22 (P): CB 32.130 32.130 32.297 -0.167 RESID 23 (A): N 124.451 124.451 124.350 0.101 RESID 23 (A): HA 4.158 4.158 3.979 0.179 RESID 23 (A): C 177.005 177.005 176.052 0.953 RESID 23 (A): CA 52.230 52.230 54.419 -2.189 RESID 23 (A): CB 19.310 19.310 19.176 0.134 RESID 23 (A): H 8.314 8.314 8.758 -0.444 RESID 24 (A): N 121.792 121.792 117.231 4.561 RESID 24 (A): HA 4.256 4.256 4.568 -0.312 RESID 24 (A): C 177.065 177.065 175.559 1.506 RESID 24 (A): CA 51.850 51.850 51.820 0.030 RESID 24 (A): CB 20.300 20.300 21.006 -0.706 RESID 24 (A): H 7.994 7.994 7.743 0.251 RESID 25 (E): N 120.287 120.287 118.182 2.105 RESID 25 (E): HA 4.126 4.126 4.329 -0.203 RESID 25 (E): C 176.233 176.233 176.278 -0.045 RESID 25 (E): CA 56.810 56.810 55.444 1.365 RESID 25 (E): CB 30.240 30.240 29.505 0.735 RESID 25 (E): H 8.404 8.404 8.388 0.016 RESID 26 (R): N 123.246 123.246 122.224 1.022 RESID 26 (R): HA 4.335 4.335 4.225 0.110 RESID 26 (R): C 174.514 174.514 175.694 -1.180 RESID 26 (R): CA 56.180 56.180 54.916 1.264 RESID 26 (R): CB 31.340 31.340 29.073 2.267 RESID 26 (R): H 8.598 8.598 8.021 0.577 RESID 27 (R): N 123.563 123.563 127.432 -3.869 RESID 27 (R): HA 5.444 5.444 4.540 0.904 RESID 27 (R): C 175.308 175.308 175.885 -0.577 RESID 27 (R): CA 54.170 54.170 56.399 -2.229 RESID 27 (R): CB 34.500 34.500 29.183 5.317 RESID 27 (R): H 8.230 8.230 8.189 0.041 RESID 28 (V): N 120.927 120.927 120.104 0.823 RESID 28 (V): HA 4.435 4.435 4.591 -0.156 RESID 28 (V): C 173.178 173.178 175.184 -2.006 RESID 28 (V): CA 59.790 59.790 58.910 0.880 RESID 28 (V): CB 35.510 35.510 35.395 0.115 RESID 28 (V): H 9.062 9.062 8.429 0.633 RESID 29 (N): N 124.526 124.526 119.936 4.590 RESID 29 (N): HA 5.153 5.153 4.865 0.288 RESID 29 (N): C 177.848 177.848 177.684 0.164 RESID 29 (N): CA 53.160 53.160 54.684 -1.524 RESID 29 (N): CB 40.090 40.090 39.084 1.006 RESID 29 (N): H 8.779 8.779 8.589 0.190 RESID 30 (S): N 123.081 123.081 116.969 6.112 RESID 30 (S): HA 3.730 3.730 4.060 -0.330 RESID 30 (S): C 175.833 175.833 176.451 -0.618 RESID 30 (S): CA 62.010 62.010 61.824 0.186 RESID 30 (S): CB 60.920 60.920 63.056 -2.136 RESID 30 (S): H 9.338 9.338 8.506 0.832 RESID 31 (Q): N 122.307 122.307 120.830 1.477 RESID 31 (Q): HA 4.033 4.033 4.145 -0.112 RESID 31 (Q): C 177.569 177.569 176.343 1.226 RESID 31 (Q): CA 58.750 58.750 57.660 1.090 RESID 31 (Q): CB 27.810 27.810 28.049 -0.239 RESID 31 (Q): H 8.938 8.938 8.449 0.489 RESID 32 (A): N 119.987 119.987 121.794 -1.807 RESID 32 (A): HA 4.228 4.228 4.605 -0.377 RESID 32 (A): C 177.908 177.908 177.833 0.075 RESID 32 (A): CA 53.010 53.010 50.868 2.142 RESID 32 (A): CB 18.890 18.890 18.912 -0.022 RESID 32 (A): H 7.477 7.477 7.619 -0.142 RESID 33 (L): N 117.867 117.867 116.424 1.443 RESID 33 (L): HA 4.122 4.122 4.017 0.105 RESID 33 (L): C 176.348 176.348 176.631 -0.283 RESID 33 (L): CA 56.280 56.280 57.106 -0.826 RESID 33 (L): CB 44.670 44.670 42.016 2.654 RESID 33 (L): H 7.269 7.269 7.336 -0.067 RESID 34 (L): N 114.642 114.642 114.074 0.568 RESID 34 (L): HA 3.700 3.700 4.554 -0.854 RESID 34 (L): C 177.870 177.870 177.702 0.168 RESID 34 (L): CA 55.400 55.400 54.037 1.363 RESID 34 (L): CB 42.350 42.350 43.905 -1.555 RESID 34 (L): H 7.915 7.915 7.589 0.326 RESID 35 (G): N 104.529 104.529 107.503 -2.974 RESID 35 (G): CA 44.610 44.610 45.184 -0.574 RESID 35 (G): H 7.650 7.650 7.977 -0.327 RESID 36 (P): HA 4.323 4.323 4.388 -0.065 RESID 36 (P): C 177.043 177.043 176.376 0.667 RESID 36 (P): CA 64.680 64.680 64.556 0.124 RESID 36 (P): CB 31.560 31.560 31.819 -0.259 RESID 37 (D): N 115.648 115.648 118.005 -2.357 RESID 37 (D): HA 4.496 4.496 4.576 -0.080 RESID 37 (D): C 177.279 177.279 177.164 0.115 RESID 37 (D): CA 53.210 53.210 54.719 -1.509 RESID 37 (D): CB 40.190 40.190 40.874 -0.684 RESID 37 (D): H 8.500 8.500 8.109 0.391 RESID 38 (G): N 107.249 107.249 106.333 0.916 RESID 38 (G): C 172.445 172.445 173.209 -0.764 RESID 38 (G): CA 47.120 47.120 45.615 1.505 RESID 38 (G): H 8.084 8.084 8.254 -0.170 RESID 39 (K): N 115.188 115.188 118.950 -3.762 RESID 39 (K): HA 5.389 5.389 5.381 0.008 RESID 39 (K): C 175.182 175.182 175.215 -0.033 RESID 39 (K): CA 54.910 54.910 54.874 0.036 RESID 39 (K): CB 36.880 36.880 34.836 2.044 RESID 39 (K): H 7.244 7.244 7.296 -0.052 RESID 40 (V): N 120.767 120.767 114.952 5.815 RESID 40 (V): HA 4.362 4.362 4.715 -0.353 RESID 40 (V): C 171.344 171.344 174.280 -2.936 RESID 40 (V): CA 61.340 61.340 59.272 2.068 RESID 40 (V): CB 35.130 35.130 35.889 -0.759 RESID 40 (V): H 8.914 8.914 8.756 0.158 RESID 41 (I): N 127.866 127.866 119.913 7.953 RESID 41 (I): HA 4.729 4.729 4.426 0.303 RESID 41 (I): C 175.237 175.237 175.559 -0.322 RESID 41 (I): CA 59.910 59.910 60.599 -0.689 RESID 41 (I): CB 39.200 39.200 38.340 0.860 RESID 41 (I): H 8.114 8.114 7.878 0.236 RESID 42 (I): N 126.986 126.986 129.490 -2.504 RESID 42 (I): HA 4.800 4.800 4.357 0.443 RESID 42 (I): C 175.187 175.187 174.913 0.274 RESID 42 (I): CA 58.830 58.830 60.560 -1.730 RESID 42 (I): CB 39.810 39.810 37.969 1.841 RESID 42 (I): H 9.249 9.249 8.880 0.369 RESID 43 (D): N 127.951 127.951 129.501 -1.550 RESID 43 (D): HA 4.971 4.971 5.194 -0.223 RESID 43 (D): C 175.505 175.505 174.494 1.011 RESID 43 (D): CA 53.970 53.970 53.037 0.933 RESID 43 (D): CB 42.210 42.210 42.915 -0.705 RESID 43 (D): H 8.800 8.800 8.743 0.057 RESID 44 (H): N 126.451 126.451 125.491 0.960 RESID 44 (H): HA 5.196 5.196 4.873 0.323 RESID 44 (H): C 174.492 174.492 173.737 0.755 RESID 44 (H): CA 54.660 54.660 56.219 -1.559 RESID 44 (H): CB 33.900 33.900 32.667 1.233 RESID 44 (H): H 9.194 9.194 8.240 0.954 RESID 45 (N): N 126.311 126.311 125.338 0.973 RESID 45 (N): HA 4.140 4.140 4.269 -0.129 RESID 45 (N): C 174.892 174.892 175.095 -0.203 RESID 45 (N): CA 53.660 53.660 53.321 0.339 RESID 45 (N): CB 37.190 37.190 37.526 -0.336 RESID 45 (N): H 9.057 9.057 9.159 -0.102 RESID 46 (G): N 105.469 105.469 102.645 2.824 RESID 46 (G): C 173.945 173.945 174.280 -0.335 RESID 46 (G): CA 45.440 45.440 44.965 0.475 RESID 46 (G): H 8.686 8.686 8.516 0.170 RESID 47 (Q): N 120.007 120.007 119.808 0.199 RESID 47 (Q): HA 4.469 4.469 4.395 0.074 RESID 47 (Q): C 174.656 174.656 174.310 0.346 RESID 47 (Q): CA 54.150 54.150 54.892 -0.741 RESID 47 (Q): CB 31.070 31.070 30.077 0.993 RESID 47 (Q): H 7.841 7.841 7.641 0.200 RESID 48 (E): N 123.081 123.081 119.777 3.304 RESID 48 (E): HA 4.739 4.739 5.193 -0.454 RESID 48 (E): C 175.877 175.877 175.032 0.845 RESID 48 (E): CA 56.170 56.170 54.397 1.773 RESID 48 (E): CB 30.730 30.730 31.966 -1.236 RESID 48 (E): H 8.505 8.505 8.380 0.125 RESID 49 (Y): N 124.226 124.226 118.403 5.823 RESID 49 (Y): HA 4.760 4.760 4.806 -0.046 RESID 49 (Y): C 174.098 174.098 173.898 0.200 RESID 49 (Y): CA 56.860 56.860 55.587 1.273 RESID 49 (Y): CB 41.520 41.520 40.769 0.751 RESID 49 (Y): H 9.086 9.086 8.138 0.948 RESID 50 (L): N 123.506 123.506 124.983 -1.477 RESID 50 (L): HA 4.841 4.841 5.036 -0.195 RESID 50 (L): C 174.459 174.459 174.950 -0.491 RESID 50 (L): CA 53.840 53.840 54.191 -0.351 RESID 50 (L): CB 43.930 43.930 43.177 0.753 RESID 50 (L): H 9.147 9.147 8.645 0.502 RESID 51 (L): N 129.785 129.785 128.631 1.154 RESID 51 (L): HA 5.233 5.233 5.443 -0.210 RESID 51 (L): C 174.246 174.246 174.206 0.040 RESID 51 (L): CA 52.940 52.940 52.820 0.120 RESID 51 (L): CB 43.890 43.890 45.947 -2.057 RESID 51 (L): H 8.803 8.803 8.705 0.098 RESID 52 (R): N 121.867 121.867 122.526 -0.659 RESID 52 (R): HA 5.292 5.292 5.099 0.193 RESID 52 (R): C 173.561 173.561 175.008 -1.447 RESID 52 (R): CA 53.220 53.220 53.850 -0.630 RESID 52 (R): CB 34.560 34.560 33.681 0.879 RESID 52 (R): H 8.740 8.740 8.519 0.221 RESID 53 (K): N 118.467 118.467 125.665 -7.198 RESID 53 (K): HA 5.160 5.160 4.692 0.468 RESID 53 (K): C 176.879 176.879 176.769 0.110 RESID 53 (K): CA 53.660 53.660 56.018 -2.358 RESID 53 (K): CB 33.800 33.800 31.952 1.848 RESID 53 (K): H 7.912 7.912 8.360 -0.448 RESID 54 (T): N 114.428 114.428 117.589 -3.161 RESID 54 (T): HA 4.703 4.703 4.291 0.412 RESID 54 (T): CA 59.430 59.430 62.286 -2.856 RESID 54 (T): CB 71.730 71.730 70.322 1.408 RESID 54 (T): H 8.753 8.753 8.145 0.608 RESID 56 (A): HA 4.355 4.355 4.262 0.093 RESID 56 (A): C 177.569 177.569 177.811 -0.242 RESID 56 (A): CA 52.030 52.030 52.587 -0.557 RESID 56 (A): CB 18.900 18.900 18.804 0.096 RESID 57 (G): N 106.509 106.509 104.968 1.541 RESID 57 (G): C 174.678 174.678 173.834 0.844 RESID 57 (G): CA 45.600 45.600 44.716 0.884 RESID 57 (G): H 7.961 7.961 7.839 0.122 RESID 58 (K): N 118.787 118.787 118.743 0.044 RESID 58 (K): HA 4.628 4.628 4.697 -0.069 RESID 58 (K): C 174.755 174.755 175.176 -0.421 RESID 58 (K): CA 54.660 54.660 54.178 0.482 RESID 58 (K): CB 33.950 33.950 36.335 -2.385 RESID 58 (K): H 7.064 7.064 7.901 -0.837 RESID 59 (L): N 117.082 117.082 118.758 -1.676 RESID 59 (L): HA 4.780 4.780 5.270 -0.490 RESID 59 (L): C 174.903 174.903 175.897 -0.994 RESID 59 (L): CA 53.120 53.120 53.082 0.038 RESID 59 (L): CB 44.090 44.090 44.130 -0.041 RESID 59 (L): H 6.661 6.661 8.163 -1.502 RESID 60 (L): N 121.360 121.360 120.975 0.385 RESID 60 (L): HA 4.355 4.355 4.534 -0.179 RESID 60 (L): C 174.005 174.005 174.804 -0.799 RESID 60 (L): CA 53.830 53.830 55.151 -1.321 RESID 60 (L): CB 47.040 47.040 45.393 1.647 RESID 60 (L): H 8.457 8.457 8.244 0.213 RESID 61 (L): N 127.886 127.886 129.308 -1.422 RESID 61 (L): HA 5.446 5.446 5.204 0.242 RESID 61 (L): C 175.910 175.910 176.608 -0.698 RESID 61 (L): CA 53.280 53.280 54.155 -0.875 RESID 61 (L): CB 45.970 45.970 41.763 4.207 RESID 61 (L): H 8.556 8.556 8.487 0.069 RESID 62 (T): N 120.607 120.607 119.706 0.901 RESID 62 (T): HA 4.749 4.749 4.674 0.075 RESID 62 (T): C 171.903 171.903 173.932 -2.029 RESID 62 (T): CA 60.240 60.240 60.478 -0.238 RESID 62 (T): CB 71.970 71.970 70.967 1.003 RESID 62 (T): H 9.281 9.281 8.973 0.308 N HA C CA CB H RESID 4 (M): -6.580 -0.022 0.355 0.348 0.330 -0.359 RESID 5 (D): -5.639 0.022 -0.438 0.037 -0.207 -0.119 RESID 6 (N): -3.924 -0.051 0.367 0.376 -0.993 -0.081 RESID 7 (T): -1.451 -0.232 -0.548 -0.181 0.173 -0.090 RESID 8 (E): -1.655 -0.154 0.019 0.535 0.026 -0.114 RESID 9 (L): 3.209 -0.002 ----- -0.163 0.467 -0.037 RESID 10 (P): ----- -0.001 0.363 0.275 -0.280 ----- RESID 11 (H): 2.388 0.244 ----- -1.924 0.205 0.087 RESID 12 (P): ----- -0.276 0.687 0.754 -0.896 ----- RESID 13 (K): 2.601 -0.263 0.257 0.930 -0.968 0.020 RESID 14 (E): 1.254 -0.177 0.341 0.237 -0.220 0.026 RESID 15 (I): -0.613 -0.047 -0.424 -0.393 0.217 -0.189 RESID 16 (D): -2.724 -0.230 0.910 0.694 -0.960 -0.296 RESID 17 (N): -2.010 -0.333 0.483 0.453 -0.929 -0.384 RESID 18 (E): -2.311 -0.316 0.928 0.961 0.755 -0.263 RESID 19 (T): -2.161 -0.090 -0.744 -0.973 0.381 0.112 RESID 20 (L): -2.425 -0.113 -0.381 0.282 -0.351 -0.283 RESID 21 (L): 2.156 -0.140 ----- -0.663 0.325 -0.065 RESID 22 (P): ----- -0.168 -0.783 0.425 -0.167 ----- RESID 23 (A): 0.101 0.179 0.953 -2.189 0.134 -0.444 RESID 24 (A): 4.561 -0.312 1.506 0.030 -0.706 0.251 RESID 25 (E): 2.105 -0.203 -0.045 1.365 0.735 0.016 RESID 26 (R): 1.022 0.110 -1.180 1.264 2.267 0.577 RESID 27 (R): -3.869 0.904 -0.577 -2.229 5.317 0.041 RESID 28 (V): 0.823 -0.156 -2.006 0.880 0.115 0.633 RESID 29 (N): 4.590 0.288 0.164 -1.524 1.006 0.190 RESID 30 (S): 6.112 -0.330 -0.618 0.186 -2.136 0.832 RESID 31 (Q): 1.477 -0.112 1.226 1.090 -0.239 0.489 RESID 32 (A): -1.807 -0.377 0.075 2.142 -0.022 -0.142 RESID 33 (L): 1.443 0.105 -0.283 -0.826 2.654 -0.067 RESID 34 (L): 0.568 -0.854 0.168 1.363 -1.555 0.326 RESID 35 (G): -2.974 ----- ----- -0.574 ----- -0.327 RESID 36 (P): ----- -0.065 0.667 0.124 -0.259 ----- RESID 37 (D): -2.357 -0.080 0.115 -1.509 -0.684 0.391 RESID 38 (G): 0.916 ----- -0.764 1.505 ----- -0.170 RESID 39 (K): -3.762 0.008 -0.033 0.036 2.044 -0.052 RESID 40 (V): 5.815 -0.353 -2.936 2.068 -0.759 0.158 RESID 41 (I): 7.953 0.303 -0.322 -0.689 0.860 0.236 RESID 42 (I): -2.504 0.443 0.274 -1.730 1.841 0.369 RESID 43 (D): -1.550 -0.223 1.011 0.933 -0.705 0.057 RESID 44 (H): 0.960 0.323 0.755 -1.559 1.233 0.954 RESID 45 (N): 0.973 -0.129 -0.203 0.339 -0.336 -0.102 RESID 46 (G): 2.824 ----- -0.335 0.475 ----- 0.170 RESID 47 (Q): 0.199 0.074 0.346 -0.741 0.993 0.200 RESID 48 (E): 3.304 -0.454 0.845 1.773 -1.236 0.125 RESID 49 (Y): 5.823 -0.046 0.200 1.273 0.751 0.948 RESID 50 (L): -1.477 -0.195 -0.491 -0.351 0.753 0.502 RESID 51 (L): 1.154 -0.210 0.040 0.120 -2.057 0.098 RESID 52 (R): -0.659 0.193 -1.447 -0.630 0.879 0.221 RESID 53 (K): -7.198 0.468 0.110 -2.358 1.848 -0.448 RESID 54 (T): -3.161 0.412 ----- -2.856 1.408 0.608 RESID 56 (A): ----- 0.093 -0.242 -0.557 0.096 ----- RESID 57 (G): 1.541 ----- 0.844 0.884 ----- 0.122 RESID 58 (K): 0.044 -0.069 -0.421 0.482 -2.385 -0.837 RESID 59 (L): -1.676 -0.490 -0.994 0.038 -0.041 -1.502 RESID 60 (L): 0.385 -0.179 -0.799 -1.321 1.647 0.213 RESID 61 (L): -1.422 0.242 -0.698 -0.875 4.207 0.069 RESID 62 (T): 0.901 0.075 -2.029 -0.238 1.003 0.308 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 53 Average Difference: -0.024 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 63 Average Difference: 0.005 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 54 Average Difference: 0.086 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 59 Average Difference: 0.040 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 55 Average Difference: -0.275 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 53 Average Difference: -0.056 +/- 0.415 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.260 0.026 RESID 3 (R): C 176.261 176.261 178.137 -1.876 RESID 3 (R): CA 56.230 56.230 56.817 -0.587 RESID 3 (R): CB 30.760 30.760 30.353 0.407 RESID 4 (M): N 121.127 121.127 120.074 1.053 RESID 4 (M): HA 4.392 4.392 4.282 0.110 RESID 4 (M): C 175.779 175.779 176.379 -0.600 RESID 4 (M): CA 55.440 55.440 57.361 -1.921 RESID 4 (M): CB 32.820 32.820 32.351 0.469 RESID 4 (M): H 8.318 8.318 7.779 0.539 RESID 5 (D): N 121.087 121.087 120.353 0.734 RESID 5 (D): HA 4.522 4.522 4.784 -0.262 RESID 5 (D): C 175.850 175.850 174.369 1.481 RESID 5 (D): CA 54.220 54.220 53.920 0.300 RESID 5 (D): CB 41.200 41.200 41.582 -0.382 RESID 5 (D): H 8.247 8.247 8.084 0.163 RESID 6 (N): N 119.267 119.267 122.892 -3.625 RESID 6 (N): HA 4.664 4.664 4.860 -0.196 RESID 6 (N): C 175.478 175.478 175.107 0.371 RESID 6 (N): CA 53.370 53.370 51.917 1.453 RESID 6 (N): CB 38.520 38.520 40.670 -2.150 RESID 6 (N): H 8.320 8.320 8.545 -0.225 RESID 7 (T): N 114.228 114.228 118.154 -3.926 RESID 7 (T): HA 4.179 4.179 4.317 -0.138 RESID 7 (T): C 174.476 174.476 174.379 0.097 RESID 7 (T): CA 62.340 62.340 63.072 -0.732 RESID 7 (T): CB 69.650 69.650 69.011 0.639 RESID 7 (T): H 8.111 8.111 8.446 -0.335 RESID 8 (E): N 122.962 122.962 126.863 -3.901 RESID 8 (E): HA 4.223 4.223 4.345 -0.122 RESID 8 (E): C 176.020 176.020 176.492 -0.472 RESID 8 (E): CA 56.230 56.230 55.611 0.619 RESID 8 (E): CB 30.260 30.260 30.836 -0.576 RESID 8 (E): H 8.256 8.256 8.468 -0.212 RESID 9 (L): N 124.766 124.766 125.570 -0.804 RESID 9 (L): HA 4.483 4.483 4.401 0.082 RESID 9 (L): CA 53.170 53.170 54.471 -1.301 RESID 9 (L): CB 41.590 41.590 41.076 0.514 RESID 9 (L): H 8.130 8.130 8.514 -0.384 RESID 10 (P): HA 4.292 4.292 4.746 -0.454 RESID 10 (P): C 176.337 176.337 175.776 0.561 RESID 10 (P): CA 62.850 62.850 62.411 0.439 RESID 10 (P): CB 31.920 31.920 33.010 -1.090 RESID 11 (H): N 120.147 120.147 119.424 0.723 RESID 11 (H): HA 4.825 4.825 4.766 0.059 RESID 11 (H): CA 53.430 53.430 54.420 -0.990 RESID 11 (H): CB 29.370 29.370 31.513 -2.143 RESID 11 (H): H 8.329 8.329 8.413 -0.084 RESID 12 (P): HA 4.327 4.327 4.426 -0.099 RESID 12 (P): C 176.731 176.731 175.443 1.288 RESID 12 (P): CA 63.190 63.190 62.358 0.832 RESID 12 (P): CB 32.110 32.110 32.598 -0.488 RESID 13 (K): N 121.927 121.927 121.125 0.802 RESID 13 (K): HA 4.201 4.201 4.399 -0.198 RESID 13 (K): C 176.622 176.622 176.033 0.589 RESID 13 (K): CA 56.600 56.600 54.957 1.643 RESID 13 (K): CB 33.020 33.020 33.433 -0.413 RESID 13 (K): H 8.472 8.472 8.041 0.431 RESID 14 (E): N 122.532 122.532 121.352 1.180 RESID 14 (E): HA 4.205 4.205 4.332 -0.127 RESID 14 (E): C 176.326 176.326 176.233 0.093 RESID 14 (E): CA 56.570 56.570 56.178 0.392 RESID 14 (E): CB 30.100 30.100 28.443 1.657 RESID 14 (E): H 8.442 8.442 8.602 -0.160 RESID 15 (I): N 121.207 121.207 125.248 -4.041 RESID 15 (I): HA 4.067 4.067 3.858 0.209 RESID 15 (I): C 175.680 175.680 176.144 -0.464 RESID 15 (I): CA 60.960 60.960 61.516 -0.556 RESID 15 (I): CB 38.850 38.850 37.554 1.296 RESID 15 (I): H 8.068 8.068 8.166 -0.098 RESID 16 (D): N 124.246 124.246 127.364 -3.118 RESID 16 (D): HA 4.524 4.524 4.446 0.078 RESID 16 (D): C 175.965 175.965 175.009 0.956 RESID 16 (D): CA 54.550 54.550 54.724 -0.174 RESID 16 (D): CB 40.970 40.970 41.504 -0.534 RESID 16 (D): H 8.284 8.284 8.429 -0.145 RESID 17 (N): N 119.667 119.667 120.957 -1.290 RESID 17 (N): HA 4.577 4.577 4.797 -0.220 RESID 17 (N): C 175.417 175.417 174.123 1.294 RESID 17 (N): CA 53.690 53.690 52.979 0.711 RESID 17 (N): CB 38.800 38.800 39.260 -0.460 RESID 17 (N): H 8.317 8.317 8.494 -0.177 RESID 18 (E): N 120.842 120.842 122.599 -1.757 RESID 18 (E): HA 4.197 4.197 4.317 -0.120 RESID 18 (E): C 176.704 176.704 176.141 0.563 RESID 18 (E): CA 56.770 56.770 57.292 -0.522 RESID 18 (E): CB 30.100 30.100 30.218 -0.118 RESID 18 (E): H 8.407 8.407 8.036 0.371 RESID 19 (T): N 115.248 115.248 119.194 -3.946 RESID 19 (T): HA 4.177 4.177 4.535 -0.358 RESID 19 (T): C 174.186 174.186 174.427 -0.241 RESID 19 (T): CA 62.250 62.250 61.831 0.419 RESID 19 (T): CB 69.650 69.650 69.351 0.299 RESID 19 (T): H 8.074 8.074 8.309 -0.235 RESID 20 (L): N 124.826 124.826 125.463 -0.637 RESID 20 (L): HA 4.264 4.264 4.434 -0.170 RESID 20 (L): C 176.698 176.698 177.447 -0.749 RESID 20 (L): CA 54.580 54.580 54.506 0.074 RESID 20 (L): CB 42.110 42.110 42.503 -0.393 RESID 20 (L): H 8.074 8.074 8.475 -0.401 RESID 21 (L): N 124.466 124.466 124.702 -0.236 RESID 21 (L): HA 4.512 4.512 4.712 -0.200 RESID 21 (L): CA 52.580 52.580 52.975 -0.395 RESID 21 (L): CB 41.860 41.860 42.475 -0.615 RESID 21 (L): H 8.088 8.088 8.205 -0.117 RESID 22 (P): HA 4.292 4.292 4.502 -0.210 RESID 22 (P): C 176.540 176.540 176.718 -0.178 RESID 22 (P): CA 62.910 62.910 62.821 0.090 RESID 22 (P): CB 32.130 32.130 32.615 -0.485 RESID 23 (A): N 124.451 124.451 127.735 -3.284 RESID 23 (A): HA 4.158 4.158 4.030 0.128 RESID 23 (A): C 177.005 177.005 176.588 0.417 RESID 23 (A): CA 52.230 52.230 54.027 -1.797 RESID 23 (A): CB 19.310 19.310 19.055 0.255 RESID 23 (A): H 8.314 8.314 8.501 -0.187 RESID 24 (A): N 121.792 121.792 118.854 2.938 RESID 24 (A): HA 4.256 4.256 4.482 -0.226 RESID 24 (A): C 177.065 177.065 175.668 1.397 RESID 24 (A): CA 51.850 51.850 51.949 -0.099 RESID 24 (A): CB 20.300 20.300 20.630 -0.330 RESID 24 (A): H 7.994 7.994 7.521 0.473 RESID 25 (E): N 120.287 120.287 120.592 -0.305 RESID 25 (E): HA 4.126 4.126 4.270 -0.144 RESID 25 (E): C 176.233 176.233 176.382 -0.149 RESID 25 (E): CA 56.810 56.810 55.844 0.966 RESID 25 (E): CB 30.240 30.240 29.259 0.981 RESID 25 (E): H 8.404 8.404 8.538 -0.134 RESID 26 (R): N 123.246 123.246 122.068 1.178 RESID 26 (R): HA 4.335 4.335 4.195 0.140 RESID 26 (R): C 174.514 174.514 175.563 -1.049 RESID 26 (R): CA 56.180 56.180 55.136 1.044 RESID 26 (R): CB 31.340 31.340 28.840 2.500 RESID 26 (R): H 8.598 8.598 8.044 0.554 RESID 27 (R): N 123.563 123.563 126.308 -2.745 RESID 27 (R): HA 5.444 5.444 4.634 0.810 RESID 27 (R): C 175.308 175.308 175.885 -0.577 RESID 27 (R): CA 54.170 54.170 56.222 -2.052 RESID 27 (R): CB 34.500 34.500 29.570 4.930 RESID 27 (R): H 8.230 8.230 8.125 0.105 RESID 28 (V): N 120.927 120.927 120.064 0.863 RESID 28 (V): HA 4.435 4.435 4.600 -0.165 RESID 28 (V): C 173.178 173.178 174.466 -1.288 RESID 28 (V): CA 59.790 59.790 58.857 0.933 RESID 28 (V): CB 35.510 35.510 35.478 0.032 RESID 28 (V): H 9.062 9.062 8.307 0.755 RESID 29 (N): N 124.526 124.526 120.205 4.321 RESID 29 (N): HA 5.153 5.153 4.968 0.185 RESID 29 (N): C 177.848 177.848 177.448 0.400 RESID 29 (N): CA 53.160 53.160 53.678 -0.518 RESID 29 (N): CB 40.090 40.090 39.727 0.363 RESID 29 (N): H 8.779 8.779 8.548 0.231 RESID 30 (S): N 123.081 123.081 119.014 4.067 RESID 30 (S): HA 3.730 3.730 4.109 -0.379 RESID 30 (S): C 175.833 175.833 176.752 -0.919 RESID 30 (S): CA 62.010 62.010 61.689 0.321 RESID 30 (S): CB 60.920 60.920 63.107 -2.187 RESID 30 (S): H 9.338 9.338 8.678 0.660 RESID 31 (Q): N 122.307 122.307 121.683 0.624 RESID 31 (Q): HA 4.033 4.033 4.168 -0.135 RESID 31 (Q): C 177.569 177.569 176.561 1.008 RESID 31 (Q): CA 58.750 58.750 58.057 0.693 RESID 31 (Q): CB 27.810 27.810 28.430 -0.620 RESID 31 (Q): H 8.938 8.938 8.517 0.421 RESID 32 (A): N 119.987 119.987 120.702 -0.715 RESID 32 (A): HA 4.228 4.228 4.634 -0.406 RESID 32 (A): C 177.908 177.908 178.016 -0.108 RESID 32 (A): CA 53.010 53.010 50.913 2.096 RESID 32 (A): CB 18.890 18.890 18.779 0.111 RESID 32 (A): H 7.477 7.477 7.719 -0.242 RESID 33 (L): N 117.867 117.867 116.729 1.138 RESID 33 (L): HA 4.122 4.122 4.012 0.110 RESID 33 (L): C 176.348 176.348 176.525 -0.177 RESID 33 (L): CA 56.280 56.280 57.100 -0.820 RESID 33 (L): CB 44.670 44.670 42.033 2.637 RESID 33 (L): H 7.269 7.269 7.370 -0.101 RESID 34 (L): N 114.642 114.642 114.518 0.124 RESID 34 (L): HA 3.700 3.700 4.532 -0.832 RESID 34 (L): C 177.870 177.870 177.899 -0.029 RESID 34 (L): CA 55.400 55.400 54.188 1.212 RESID 34 (L): CB 42.350 42.350 43.660 -1.310 RESID 34 (L): H 7.915 7.915 7.602 0.313 RESID 35 (G): N 104.529 104.529 107.801 -3.272 RESID 35 (G): CA 44.610 44.610 45.528 -0.918 RESID 35 (G): H 7.650 7.650 8.087 -0.437 RESID 36 (P): HA 4.323 4.323 4.427 -0.104 RESID 36 (P): C 177.043 177.043 176.435 0.608 RESID 36 (P): CA 64.680 64.680 64.506 0.174 RESID 36 (P): CB 31.560 31.560 31.853 -0.293 RESID 37 (D): N 115.648 115.648 118.846 -3.198 RESID 37 (D): HA 4.496 4.496 4.608 -0.112 RESID 37 (D): C 177.279 177.279 177.417 -0.138 RESID 37 (D): CA 53.210 53.210 54.557 -1.347 RESID 37 (D): CB 40.190 40.190 40.930 -0.740 RESID 37 (D): H 8.500 8.500 7.914 0.586 RESID 38 (G): N 107.249 107.249 106.904 0.345 RESID 38 (G): C 172.445 172.445 173.115 -0.670 RESID 38 (G): CA 47.120 47.120 45.899 1.221 RESID 38 (G): H 8.084 8.084 8.459 -0.375 RESID 39 (K): N 115.188 115.188 117.755 -2.567 RESID 39 (K): HA 5.389 5.389 5.115 0.274 RESID 39 (K): C 175.182 175.182 174.700 0.482 RESID 39 (K): CA 54.910 54.910 55.460 -0.550 RESID 39 (K): CB 36.880 36.880 34.324 2.556 RESID 39 (K): H 7.244 7.244 7.273 -0.029 RESID 40 (V): N 120.767 120.767 116.499 4.268 RESID 40 (V): HA 4.362 4.362 4.645 -0.283 RESID 40 (V): C 171.344 171.344 173.837 -2.493 RESID 40 (V): CA 61.340 61.340 59.470 1.870 RESID 40 (V): CB 35.130 35.130 36.011 -0.881 RESID 40 (V): H 8.914 8.914 8.594 0.320 RESID 41 (I): N 127.866 127.866 120.996 6.870 RESID 41 (I): HA 4.729 4.729 4.393 0.336 RESID 41 (I): C 175.237 175.237 175.977 -0.740 RESID 41 (I): CA 59.910 59.910 60.703 -0.793 RESID 41 (I): CB 39.200 39.200 37.365 1.835 RESID 41 (I): H 8.114 8.114 7.892 0.222 RESID 42 (I): N 126.986 126.986 128.967 -1.981 RESID 42 (I): HA 4.800 4.800 4.089 0.711 RESID 42 (I): C 175.187 175.187 175.025 0.162 RESID 42 (I): CA 58.830 58.830 62.515 -3.685 RESID 42 (I): CB 39.810 39.810 37.950 1.860 RESID 42 (I): H 9.249 9.249 8.646 0.603 RESID 43 (D): N 127.951 127.951 127.977 -0.026 RESID 43 (D): HA 4.971 4.971 4.942 0.029 RESID 43 (D): C 175.505 175.505 174.229 1.276 RESID 43 (D): CA 53.970 53.970 52.921 1.049 RESID 43 (D): CB 42.210 42.210 43.406 -1.196 RESID 43 (D): H 8.800 8.800 8.460 0.340 RESID 44 (H): N 126.451 126.451 125.901 0.550 RESID 44 (H): HA 5.196 5.196 4.905 0.291 RESID 44 (H): C 174.492 174.492 174.223 0.269 RESID 44 (H): CA 54.660 54.660 56.772 -2.112 RESID 44 (H): CB 33.900 33.900 32.982 0.918 RESID 44 (H): H 9.194 9.194 8.748 0.446 RESID 45 (N): N 126.311 126.311 126.994 -0.683 RESID 45 (N): HA 4.140 4.140 4.257 -0.117 RESID 45 (N): C 174.892 174.892 175.444 -0.552 RESID 45 (N): CA 53.660 53.660 53.294 0.366 RESID 45 (N): CB 37.190 37.190 37.728 -0.538 RESID 45 (N): H 9.057 9.057 9.044 0.013 RESID 46 (G): N 105.469 105.469 103.761 1.708 RESID 46 (G): C 173.945 173.945 174.261 -0.316 RESID 46 (G): CA 45.440 45.440 45.255 0.185 RESID 46 (G): H 8.686 8.686 8.741 -0.055 RESID 47 (Q): N 120.007 120.007 121.224 -1.217 RESID 47 (Q): HA 4.469 4.469 4.537 -0.068 RESID 47 (Q): C 174.656 174.656 174.063 0.593 RESID 47 (Q): CA 54.150 54.150 54.888 -0.738 RESID 47 (Q): CB 31.070 31.070 30.724 0.346 RESID 47 (Q): H 7.841 7.841 7.686 0.155 RESID 48 (E): N 123.081 123.081 120.471 2.610 RESID 48 (E): HA 4.739 4.739 5.031 -0.292 RESID 48 (E): C 175.877 175.877 175.087 0.790 RESID 48 (E): CA 56.170 56.170 54.149 2.021 RESID 48 (E): CB 30.730 30.730 33.003 -2.273 RESID 48 (E): H 8.505 8.505 8.475 0.030 RESID 49 (Y): N 124.226 124.226 116.787 7.439 RESID 49 (Y): HA 4.760 4.760 4.824 -0.064 RESID 49 (Y): C 174.098 174.098 173.771 0.327 RESID 49 (Y): CA 56.860 56.860 55.809 1.051 RESID 49 (Y): CB 41.520 41.520 40.748 0.772 RESID 49 (Y): H 9.086 9.086 8.331 0.755 RESID 50 (L): N 123.506 123.506 124.957 -1.451 RESID 50 (L): HA 4.841 4.841 4.778 0.063 RESID 50 (L): C 174.459 174.459 175.269 -0.810 RESID 50 (L): CA 53.840 53.840 54.637 -0.797 RESID 50 (L): CB 43.930 43.930 42.155 1.775 RESID 50 (L): H 9.147 9.147 8.650 0.497 RESID 51 (L): N 129.785 129.785 129.573 0.212 RESID 51 (L): HA 5.233 5.233 5.253 -0.020 RESID 51 (L): C 174.246 174.246 174.386 -0.140 RESID 51 (L): CA 52.940 52.940 52.962 -0.022 RESID 51 (L): CB 43.890 43.890 45.393 -1.503 RESID 51 (L): H 8.803 8.803 8.920 -0.117 RESID 52 (R): N 121.867 121.867 122.545 -0.678 RESID 52 (R): HA 5.292 5.292 4.890 0.402 RESID 52 (R): C 173.561 173.561 175.014 -1.453 RESID 52 (R): CA 53.220 53.220 54.111 -0.891 RESID 52 (R): CB 34.560 34.560 33.674 0.886 RESID 52 (R): H 8.740 8.740 8.717 0.023 RESID 53 (K): N 118.467 118.467 125.609 -7.142 RESID 53 (K): HA 5.160 5.160 4.746 0.414 RESID 53 (K): C 176.879 176.879 176.587 0.292 RESID 53 (K): CA 53.660 53.660 56.224 -2.564 RESID 53 (K): CB 33.800 33.800 32.316 1.484 RESID 53 (K): H 7.912 7.912 8.263 -0.351 RESID 54 (T): N 114.428 114.428 116.830 -2.402 RESID 54 (T): HA 4.703 4.703 4.276 0.427 RESID 54 (T): CA 59.430 59.430 61.996 -2.566 RESID 54 (T): CB 71.730 71.730 70.179 1.551 RESID 54 (T): H 8.753 8.753 8.241 0.512 RESID 56 (A): HA 4.355 4.355 4.207 0.148 RESID 56 (A): C 177.569 177.569 177.496 0.073 RESID 56 (A): CA 52.030 52.030 52.500 -0.470 RESID 56 (A): CB 18.900 18.900 18.960 -0.060 RESID 57 (G): N 106.509 106.509 104.259 2.250 RESID 57 (G): C 174.678 174.678 173.556 1.122 RESID 57 (G): CA 45.600 45.600 44.680 0.920 RESID 57 (G): H 7.961 7.961 7.743 0.218 RESID 58 (K): N 118.787 118.787 118.483 0.304 RESID 58 (K): HA 4.628 4.628 4.657 -0.029 RESID 58 (K): C 174.755 174.755 174.856 -0.101 RESID 58 (K): CA 54.660 54.660 54.303 0.356 RESID 58 (K): CB 33.950 33.950 36.639 -2.689 RESID 58 (K): H 7.064 7.064 7.890 -0.826 RESID 59 (L): N 117.082 117.082 119.436 -2.354 RESID 59 (L): HA 4.780 4.780 5.226 -0.446 RESID 59 (L): C 174.903 174.903 176.063 -1.160 RESID 59 (L): CA 53.120 53.120 53.404 -0.284 RESID 59 (L): CB 44.090 44.090 44.140 -0.050 RESID 59 (L): H 6.661 6.661 8.287 -1.626 RESID 60 (L): N 121.360 121.360 125.448 -4.088 RESID 60 (L): HA 4.355 4.355 4.666 -0.311 RESID 60 (L): C 174.005 174.005 174.569 -0.564 RESID 60 (L): CA 53.830 53.830 54.080 -0.250 RESID 60 (L): CB 47.040 47.040 44.756 2.284 RESID 60 (L): H 8.457 8.457 8.784 -0.327 RESID 61 (L): N 127.886 127.886 129.269 -1.383 RESID 61 (L): HA 5.446 5.446 5.049 0.397 RESID 61 (L): C 175.910 175.910 176.566 -0.656 RESID 61 (L): CA 53.280 53.280 54.064 -0.784 RESID 61 (L): CB 45.970 45.970 42.354 3.616 RESID 61 (L): H 8.556 8.556 8.624 -0.068 RESID 62 (T): N 120.607 120.607 119.284 1.323 RESID 62 (T): HA 4.749 4.749 4.666 0.083 RESID 62 (T): C 171.903 171.903 173.139 -1.236 RESID 62 (T): CA 60.240 60.240 60.408 -0.168 RESID 62 (T): CB 71.970 71.970 71.630 0.340 RESID 62 (T): H 9.281 9.281 8.903 0.378 N HA C CA CB H RESID 4 (M): 1.053 0.110 -0.600 -1.921 0.469 0.539 RESID 5 (D): 0.734 -0.262 1.481 0.300 -0.382 0.163 RESID 6 (N): -3.625 -0.196 0.371 1.453 -2.150 -0.225 RESID 7 (T): -3.926 -0.138 0.097 -0.732 0.639 -0.335 RESID 8 (E): -3.901 -0.122 -0.472 0.619 -0.576 -0.212 RESID 9 (L): -0.804 0.082 ----- -1.301 0.514 -0.384 RESID 10 (P): ----- -0.454 0.561 0.439 -1.090 ----- RESID 11 (H): 0.723 0.059 ----- -0.990 -2.143 -0.084 RESID 12 (P): ----- -0.099 1.288 0.832 -0.488 ----- RESID 13 (K): 0.802 -0.198 0.589 1.643 -0.413 0.431 RESID 14 (E): 1.180 -0.127 0.093 0.392 1.657 -0.160 RESID 15 (I): -4.041 0.209 -0.464 -0.556 1.296 -0.098 RESID 16 (D): -3.118 0.078 0.956 -0.174 -0.534 -0.145 RESID 17 (N): -1.290 -0.220 1.294 0.711 -0.460 -0.177 RESID 18 (E): -1.757 -0.120 0.563 -0.522 -0.118 0.371 RESID 19 (T): -3.946 -0.358 -0.241 0.419 0.299 -0.235 RESID 20 (L): -0.637 -0.170 -0.749 0.074 -0.393 -0.401 RESID 21 (L): -0.236 -0.200 ----- -0.395 -0.615 -0.117 RESID 22 (P): ----- -0.210 -0.178 0.090 -0.485 ----- RESID 23 (A): -3.284 0.128 0.417 -1.797 0.255 -0.187 RESID 24 (A): 2.938 -0.226 1.397 -0.099 -0.330 0.473 RESID 25 (E): -0.305 -0.144 -0.149 0.966 0.981 -0.134 RESID 26 (R): 1.178 0.140 -1.049 1.044 2.500 0.554 RESID 27 (R): -2.745 0.810 -0.577 -2.052 4.930 0.105 RESID 28 (V): 0.863 -0.165 -1.288 0.933 0.032 0.755 RESID 29 (N): 4.321 0.185 0.400 -0.518 0.363 0.231 RESID 30 (S): 4.067 -0.379 -0.919 0.321 -2.187 0.660 RESID 31 (Q): 0.624 -0.135 1.008 0.693 -0.620 0.421 RESID 32 (A): -0.715 -0.406 -0.108 2.096 0.111 -0.242 RESID 33 (L): 1.138 0.110 -0.177 -0.820 2.637 -0.101 RESID 34 (L): 0.124 -0.832 -0.029 1.212 -1.310 0.313 RESID 35 (G): -3.272 ----- ----- -0.918 ----- -0.437 RESID 36 (P): ----- -0.104 0.608 0.174 -0.293 ----- RESID 37 (D): -3.198 -0.112 -0.138 -1.347 -0.740 0.586 RESID 38 (G): 0.345 ----- -0.670 1.221 ----- -0.375 RESID 39 (K): -2.567 0.274 0.482 -0.550 2.556 -0.029 RESID 40 (V): 4.268 -0.283 -2.493 1.870 -0.881 0.320 RESID 41 (I): 6.870 0.336 -0.740 -0.793 1.835 0.222 RESID 42 (I): -1.981 0.711 0.162 -3.685 1.860 0.603 RESID 43 (D): -0.026 0.029 1.276 1.049 -1.196 0.340 RESID 44 (H): 0.550 0.291 0.269 -2.112 0.918 0.446 RESID 45 (N): -0.683 -0.117 -0.552 0.366 -0.538 0.013 RESID 46 (G): 1.708 ----- -0.316 0.185 ----- -0.055 RESID 47 (Q): -1.217 -0.068 0.593 -0.738 0.346 0.155 RESID 48 (E): 2.610 -0.292 0.790 2.021 -2.273 0.030 RESID 49 (Y): 7.439 -0.064 0.327 1.051 0.772 0.755 RESID 50 (L): -1.451 0.063 -0.810 -0.797 1.775 0.497 RESID 51 (L): 0.212 -0.020 -0.140 -0.022 -1.503 -0.117 RESID 52 (R): -0.678 0.402 -1.453 -0.891 0.886 0.023 RESID 53 (K): -7.142 0.414 0.292 -2.564 1.484 -0.351 RESID 54 (T): -2.402 0.427 ----- -2.566 1.551 0.512 RESID 56 (A): ----- 0.148 0.073 -0.470 -0.060 ----- RESID 57 (G): 2.250 ----- 1.122 0.920 ----- 0.218 RESID 58 (K): 0.304 -0.029 -0.101 0.356 -2.689 -0.826 RESID 59 (L): -2.354 -0.446 -1.160 -0.284 -0.050 -1.626 RESID 60 (L): -4.088 -0.311 -0.564 -0.250 2.284 -0.327 RESID 61 (L): -1.383 0.397 -0.656 -0.784 3.616 -0.068 RESID 62 (T): 1.323 0.083 -1.236 -0.168 0.340 0.378 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 53 Average Difference: 0.361 +/- 2.808 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 63 Average Difference: -0.022 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 54 Average Difference: 0.063 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 59 Average Difference: 0.135 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 55 Average Difference: -0.233 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 53 Average Difference: -0.050 +/- 0.429 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.475 -0.189 RESID 3 (R): C 176.261 176.261 175.828 0.433 RESID 3 (R): CA 56.230 56.230 55.874 0.356 RESID 3 (R): CB 30.760 30.760 30.462 0.298 RESID 4 (M): N 121.127 121.127 117.207 3.920 RESID 4 (M): HA 4.392 4.392 4.129 0.263 RESID 4 (M): C 175.779 175.779 175.162 0.617 RESID 4 (M): CA 55.440 55.440 55.927 -0.487 RESID 4 (M): CB 32.820 32.820 32.133 0.687 RESID 4 (M): H 8.318 8.318 7.676 0.642 RESID 5 (D): N 121.087 121.087 121.047 0.040 RESID 5 (D): HA 4.522 4.522 4.952 -0.430 RESID 5 (D): C 175.850 175.850 174.947 0.903 RESID 5 (D): CA 54.220 54.220 53.639 0.581 RESID 5 (D): CB 41.200 41.200 42.471 -1.271 RESID 5 (D): H 8.247 8.247 8.275 -0.028 RESID 6 (N): N 119.267 119.267 119.367 -0.100 RESID 6 (N): HA 4.664 4.664 4.800 -0.136 RESID 6 (N): C 175.478 175.478 173.739 1.739 RESID 6 (N): CA 53.370 53.370 52.701 0.669 RESID 6 (N): CB 38.520 38.520 40.472 -1.952 RESID 6 (N): H 8.320 8.320 8.381 -0.061 RESID 7 (T): N 114.228 114.228 115.971 -1.743 RESID 7 (T): HA 4.179 4.179 4.441 -0.262 RESID 7 (T): C 174.476 174.476 174.212 0.264 RESID 7 (T): CA 62.340 62.340 62.359 -0.020 RESID 7 (T): CB 69.650 69.650 69.646 0.004 RESID 7 (T): H 8.111 8.111 8.263 -0.152 RESID 8 (E): N 122.962 122.962 123.697 -0.735 RESID 8 (E): HA 4.223 4.223 4.492 -0.269 RESID 8 (E): C 176.020 176.020 175.499 0.521 RESID 8 (E): CA 56.230 56.230 55.699 0.531 RESID 8 (E): CB 30.260 30.260 30.714 -0.454 RESID 8 (E): H 8.256 8.256 8.532 -0.276 RESID 9 (L): N 124.766 124.766 122.675 2.091 RESID 9 (L): HA 4.483 4.483 4.497 -0.014 RESID 9 (L): CA 53.170 53.170 53.579 -0.409 RESID 9 (L): CB 41.590 41.590 41.300 0.290 RESID 9 (L): H 8.130 8.130 8.196 -0.066 RESID 10 (P): HA 4.292 4.292 4.467 -0.175 RESID 10 (P): C 176.337 176.337 175.916 0.421 RESID 10 (P): CA 62.850 62.850 62.363 0.487 RESID 10 (P): CB 31.920 31.920 32.440 -0.520 RESID 11 (H): N 120.147 120.147 117.677 2.470 RESID 11 (H): HA 4.825 4.825 4.579 0.246 RESID 11 (H): CA 53.430 53.430 55.398 -1.968 RESID 11 (H): CB 29.370 29.370 29.306 0.064 RESID 11 (H): H 8.329 8.329 8.330 -0.001 RESID 12 (P): HA 4.327 4.327 4.475 -0.148 RESID 12 (P): C 176.731 176.731 175.826 0.905 RESID 12 (P): CA 63.190 63.190 63.162 0.028 RESID 12 (P): CB 32.110 32.110 32.729 -0.619 RESID 13 (K): N 121.927 121.927 122.878 -0.951 RESID 13 (K): HA 4.201 4.201 4.416 -0.215 RESID 13 (K): C 176.622 176.622 176.729 -0.107 RESID 13 (K): CA 56.600 56.600 55.986 0.614 RESID 13 (K): CB 33.020 33.020 33.000 0.020 RESID 13 (K): H 8.472 8.472 8.363 0.109 RESID 14 (E): N 122.532 122.532 123.893 -1.361 RESID 14 (E): HA 4.205 4.205 4.343 -0.138 RESID 14 (E): C 176.326 176.326 176.337 -0.011 RESID 14 (E): CA 56.570 56.570 56.451 0.119 RESID 14 (E): CB 30.100 30.100 30.218 -0.118 RESID 14 (E): H 8.442 8.442 8.518 -0.076 RESID 15 (I): N 121.207 121.207 121.394 -0.187 RESID 15 (I): HA 4.067 4.067 4.104 -0.037 RESID 15 (I): C 175.680 175.680 176.798 -1.118 RESID 15 (I): CA 60.960 60.960 61.606 -0.646 RESID 15 (I): CB 38.850 38.850 38.133 0.717 RESID 15 (I): H 8.068 8.068 8.543 -0.475 RESID 16 (D): N 124.246 124.246 121.618 2.628 RESID 16 (D): HA 4.524 4.524 4.478 0.046 RESID 16 (D): C 175.965 175.965 175.977 -0.012 RESID 16 (D): CA 54.550 54.550 55.056 -0.506 RESID 16 (D): CB 40.970 40.970 41.303 -0.333 RESID 16 (D): H 8.284 8.284 7.913 0.371 RESID 17 (N): N 119.667 119.667 120.168 -0.501 RESID 17 (N): HA 4.577 4.577 4.821 -0.244 RESID 17 (N): C 175.417 175.417 174.160 1.257 RESID 17 (N): CA 53.690 53.690 53.315 0.375 RESID 17 (N): CB 38.800 38.800 39.367 -0.567 RESID 17 (N): H 8.317 8.317 8.532 -0.215 RESID 18 (E): N 120.842 120.842 119.139 1.703 RESID 18 (E): HA 4.197 4.197 4.597 -0.400 RESID 18 (E): C 176.704 176.704 176.714 -0.010 RESID 18 (E): CA 56.770 56.770 56.921 -0.151 RESID 18 (E): CB 30.100 30.100 31.652 -1.552 RESID 18 (E): H 8.407 8.407 8.482 -0.075 RESID 19 (T): N 115.248 115.248 115.886 -0.638 RESID 19 (T): HA 4.177 4.177 4.292 -0.115 RESID 19 (T): C 174.186 174.186 175.238 -1.052 RESID 19 (T): CA 62.250 62.250 62.153 0.097 RESID 19 (T): CB 69.650 69.650 67.928 1.722 RESID 19 (T): H 8.074 8.074 7.902 0.172 RESID 20 (L): N 124.826 124.826 123.334 1.492 RESID 20 (L): HA 4.264 4.264 4.413 -0.149 RESID 20 (L): C 176.698 176.698 177.056 -0.358 RESID 20 (L): CA 54.580 54.580 54.306 0.274 RESID 20 (L): CB 42.110 42.110 42.627 -0.517 RESID 20 (L): H 8.074 8.074 7.651 0.423 RESID 21 (L): N 124.466 124.466 122.143 2.323 RESID 21 (L): HA 4.512 4.512 4.367 0.145 RESID 21 (L): CA 52.580 52.580 53.897 -1.317 RESID 21 (L): CB 41.860 41.860 41.053 0.807 RESID 21 (L): H 8.088 8.088 8.232 -0.144 RESID 22 (P): HA 4.292 4.292 4.423 -0.131 RESID 22 (P): C 176.540 176.540 177.076 -0.536 RESID 22 (P): CA 62.910 62.910 62.918 -0.008 RESID 22 (P): CB 32.130 32.130 31.991 0.139 RESID 23 (A): N 124.451 124.451 122.857 1.594 RESID 23 (A): HA 4.158 4.158 4.017 0.141 RESID 23 (A): C 177.005 177.005 175.972 1.033 RESID 23 (A): CA 52.230 52.230 53.769 -1.539 RESID 23 (A): CB 19.310 19.310 19.217 0.093 RESID 23 (A): H 8.314 8.314 8.565 -0.251 RESID 24 (A): N 121.792 121.792 118.700 3.092 RESID 24 (A): HA 4.256 4.256 4.505 -0.249 RESID 24 (A): C 177.065 177.065 175.607 1.458 RESID 24 (A): CA 51.850 51.850 51.610 0.240 RESID 24 (A): CB 20.300 20.300 20.908 -0.608 RESID 24 (A): H 7.994 7.994 7.619 0.375 RESID 25 (E): N 120.287 120.287 116.900 3.387 RESID 25 (E): HA 4.126 4.126 4.410 -0.284 RESID 25 (E): C 176.233 176.233 175.686 0.547 RESID 25 (E): CA 56.810 56.810 55.674 1.136 RESID 25 (E): CB 30.240 30.240 29.065 1.175 RESID 25 (E): H 8.404 8.404 8.411 -0.006 RESID 26 (R): N 123.246 123.246 122.036 1.210 RESID 26 (R): HA 4.335 4.335 4.357 -0.022 RESID 26 (R): C 174.514 174.514 175.678 -1.164 RESID 26 (R): CA 56.180 56.180 55.734 0.446 RESID 26 (R): CB 31.340 31.340 30.087 1.253 RESID 26 (R): H 8.598 8.598 8.239 0.359 RESID 27 (R): N 123.563 123.563 127.422 -3.859 RESID 27 (R): HA 5.444 5.444 4.567 0.877 RESID 27 (R): C 175.308 175.308 176.169 -0.861 RESID 27 (R): CA 54.170 54.170 56.301 -2.131 RESID 27 (R): CB 34.500 34.500 29.261 5.239 RESID 27 (R): H 8.230 8.230 8.570 -0.340 RESID 28 (V): N 120.927 120.927 117.722 3.205 RESID 28 (V): HA 4.435 4.435 4.624 -0.189 RESID 28 (V): C 173.178 173.178 174.672 -1.494 RESID 28 (V): CA 59.790 59.790 59.140 0.650 RESID 28 (V): CB 35.510 35.510 36.555 -1.045 RESID 28 (V): H 9.062 9.062 8.463 0.599 RESID 29 (N): N 124.526 124.526 120.063 4.463 RESID 29 (N): HA 5.153 5.153 4.952 0.201 RESID 29 (N): C 177.848 177.848 177.209 0.639 RESID 29 (N): CA 53.160 53.160 54.332 -1.172 RESID 29 (N): CB 40.090 40.090 38.930 1.160 RESID 29 (N): H 8.779 8.779 8.618 0.161 RESID 30 (S): N 123.081 123.081 115.956 7.125 RESID 30 (S): HA 3.730 3.730 4.159 -0.429 RESID 30 (S): C 175.833 175.833 176.348 -0.515 RESID 30 (S): CA 62.010 62.010 60.993 1.017 RESID 30 (S): CB 60.920 60.920 63.008 -2.087 RESID 30 (S): H 9.338 9.338 8.500 0.838 RESID 31 (Q): N 122.307 122.307 120.767 1.540 RESID 31 (Q): HA 4.033 4.033 4.178 -0.145 RESID 31 (Q): C 177.569 177.569 176.589 0.980 RESID 31 (Q): CA 58.750 58.750 58.162 0.588 RESID 31 (Q): CB 27.810 27.810 28.144 -0.334 RESID 31 (Q): H 8.938 8.938 8.485 0.454 RESID 32 (A): N 119.987 119.987 121.935 -1.948 RESID 32 (A): HA 4.228 4.228 4.594 -0.366 RESID 32 (A): C 177.908 177.908 178.124 -0.216 RESID 32 (A): CA 53.010 53.010 50.937 2.073 RESID 32 (A): CB 18.890 18.890 18.685 0.205 RESID 32 (A): H 7.477 7.477 7.737 -0.260 RESID 33 (L): N 117.867 117.867 116.728 1.139 RESID 33 (L): HA 4.122 4.122 4.033 0.089 RESID 33 (L): C 176.348 176.348 176.345 0.003 RESID 33 (L): CA 56.280 56.280 57.093 -0.812 RESID 33 (L): CB 44.670 44.670 42.148 2.522 RESID 33 (L): H 7.269 7.269 7.405 -0.136 RESID 34 (L): N 114.642 114.642 114.993 -0.351 RESID 34 (L): HA 3.700 3.700 4.541 -0.841 RESID 34 (L): C 177.870 177.870 178.040 -0.170 RESID 34 (L): CA 55.400 55.400 54.270 1.130 RESID 34 (L): CB 42.350 42.350 43.572 -1.222 RESID 34 (L): H 7.915 7.915 7.574 0.341 RESID 35 (G): N 104.529 104.529 107.159 -2.630 RESID 35 (G): CA 44.610 44.610 45.136 -0.526 RESID 35 (G): H 7.650 7.650 8.082 -0.432 RESID 36 (P): HA 4.323 4.323 4.382 -0.059 RESID 36 (P): C 177.043 177.043 176.575 0.468 RESID 36 (P): CA 64.680 64.680 64.291 0.389 RESID 36 (P): CB 31.560 31.560 31.842 -0.282 RESID 37 (D): N 115.648 115.648 120.000 -4.352 RESID 37 (D): HA 4.496 4.496 4.476 0.020 RESID 37 (D): C 177.279 177.279 177.617 -0.338 RESID 37 (D): CA 53.210 53.210 55.446 -2.236 RESID 37 (D): CB 40.190 40.190 40.882 -0.692 RESID 37 (D): H 8.500 8.500 7.918 0.582 RESID 38 (G): N 107.249 107.249 106.097 1.152 RESID 38 (G): C 172.445 172.445 173.190 -0.745 RESID 38 (G): CA 47.120 47.120 45.578 1.542 RESID 38 (G): H 8.084 8.084 8.045 0.039 RESID 39 (K): N 115.188 115.188 117.328 -2.140 RESID 39 (K): HA 5.389 5.389 5.394 -0.005 RESID 39 (K): C 175.182 175.182 174.710 0.472 RESID 39 (K): CA 54.910 54.910 55.210 -0.300 RESID 39 (K): CB 36.880 36.880 35.251 1.629 RESID 39 (K): H 7.244 7.244 7.314 -0.070 RESID 40 (V): N 120.767 120.767 117.465 3.302 RESID 40 (V): HA 4.362 4.362 4.646 -0.284 RESID 40 (V): C 171.344 171.344 173.332 -1.988 RESID 40 (V): CA 61.340 61.340 59.960 1.380 RESID 40 (V): CB 35.130 35.130 36.100 -0.970 RESID 40 (V): H 8.914 8.914 8.632 0.282 RESID 41 (I): N 127.866 127.866 121.209 6.657 RESID 41 (I): HA 4.729 4.729 4.379 0.350 RESID 41 (I): C 175.237 175.237 175.668 -0.431 RESID 41 (I): CA 59.910 59.910 60.815 -0.905 RESID 41 (I): CB 39.200 39.200 37.586 1.614 RESID 41 (I): H 8.114 8.114 8.008 0.106 RESID 42 (I): N 126.986 126.986 130.004 -3.018 RESID 42 (I): HA 4.800 4.800 4.360 0.440 RESID 42 (I): C 175.187 175.187 174.863 0.324 RESID 42 (I): CA 58.830 58.830 61.409 -2.579 RESID 42 (I): CB 39.810 39.810 38.410 1.400 RESID 42 (I): H 9.249 9.249 8.894 0.355 RESID 43 (D): N 127.951 127.951 128.071 -0.120 RESID 43 (D): HA 4.971 4.971 5.139 -0.168 RESID 43 (D): C 175.505 175.505 174.456 1.049 RESID 43 (D): CA 53.970 53.970 52.734 1.236 RESID 43 (D): CB 42.210 42.210 43.592 -1.382 RESID 43 (D): H 8.800 8.800 8.511 0.289 RESID 44 (H): N 126.451 126.451 126.045 0.406 RESID 44 (H): HA 5.196 5.196 4.847 0.349 RESID 44 (H): C 174.492 174.492 174.216 0.276 RESID 44 (H): CA 54.660 54.660 56.435 -1.775 RESID 44 (H): CB 33.900 33.900 32.790 1.110 RESID 44 (H): H 9.194 9.194 8.431 0.763 RESID 45 (N): N 126.311 126.311 126.197 0.114 RESID 45 (N): HA 4.140 4.140 4.287 -0.147 RESID 45 (N): C 174.892 174.892 175.354 -0.462 RESID 45 (N): CA 53.660 53.660 53.264 0.396 RESID 45 (N): CB 37.190 37.190 37.776 -0.586 RESID 45 (N): H 9.057 9.057 8.977 0.080 RESID 46 (G): N 105.469 105.469 103.782 1.687 RESID 46 (G): C 173.945 173.945 173.690 0.255 RESID 46 (G): CA 45.440 45.440 45.042 0.397 RESID 46 (G): H 8.686 8.686 8.633 0.053 RESID 47 (Q): N 120.007 120.007 119.976 0.031 RESID 47 (Q): HA 4.469 4.469 4.436 0.033 RESID 47 (Q): C 174.656 174.656 174.062 0.594 RESID 47 (Q): CA 54.150 54.150 54.475 -0.325 RESID 47 (Q): CB 31.070 31.070 30.849 0.221 RESID 47 (Q): H 7.841 7.841 7.624 0.217 RESID 48 (E): N 123.081 123.081 121.941 1.140 RESID 48 (E): HA 4.739 4.739 5.323 -0.584 RESID 48 (E): C 175.877 175.877 175.227 0.650 RESID 48 (E): CA 56.170 56.170 53.851 2.319 RESID 48 (E): CB 30.730 30.730 32.129 -1.399 RESID 48 (E): H 8.505 8.505 8.410 0.095 RESID 49 (Y): N 124.226 124.226 119.505 4.721 RESID 49 (Y): HA 4.760 4.760 4.778 -0.018 RESID 49 (Y): C 174.098 174.098 174.413 -0.315 RESID 49 (Y): CA 56.860 56.860 55.988 0.872 RESID 49 (Y): CB 41.520 41.520 41.024 0.496 RESID 49 (Y): H 9.086 9.086 8.444 0.642 RESID 50 (L): N 123.506 123.506 126.346 -2.840 RESID 50 (L): HA 4.841 4.841 4.988 -0.147 RESID 50 (L): C 174.459 174.459 175.163 -0.704 RESID 50 (L): CA 53.840 53.840 54.394 -0.554 RESID 50 (L): CB 43.930 43.930 42.177 1.753 RESID 50 (L): H 9.147 9.147 8.697 0.450 RESID 51 (L): N 129.785 129.785 129.915 -0.130 RESID 51 (L): HA 5.233 5.233 5.203 0.030 RESID 51 (L): C 174.246 174.246 174.326 -0.080 RESID 51 (L): CA 52.940 52.940 53.079 -0.139 RESID 51 (L): CB 43.890 43.890 44.851 -0.961 RESID 51 (L): H 8.803 8.803 8.629 0.174 RESID 52 (R): N 121.867 121.867 123.566 -1.699 RESID 52 (R): HA 5.292 5.292 5.150 0.142 RESID 52 (R): C 173.561 173.561 175.023 -1.462 RESID 52 (R): CA 53.220 53.220 53.797 -0.577 RESID 52 (R): CB 34.560 34.560 33.550 1.010 RESID 52 (R): H 8.740 8.740 8.612 0.128 RESID 53 (K): N 118.467 118.467 126.493 -8.026 RESID 53 (K): HA 5.160 5.160 4.777 0.383 RESID 53 (K): C 176.879 176.879 177.014 -0.135 RESID 53 (K): CA 53.660 53.660 55.936 -2.276 RESID 53 (K): CB 33.800 33.800 32.389 1.411 RESID 53 (K): H 7.912 7.912 8.347 -0.435 RESID 54 (T): N 114.428 114.428 116.711 -2.283 RESID 54 (T): HA 4.703 4.703 4.449 0.254 RESID 54 (T): CA 59.430 59.430 60.662 -1.232 RESID 54 (T): CB 71.730 71.730 70.659 1.071 RESID 54 (T): H 8.753 8.753 8.304 0.449 RESID 56 (A): HA 4.355 4.355 4.319 0.036 RESID 56 (A): C 177.569 177.569 177.592 -0.023 RESID 56 (A): CA 52.030 52.030 51.862 0.168 RESID 56 (A): CB 18.900 18.900 18.578 0.322 RESID 57 (G): N 106.509 106.509 105.929 0.580 RESID 57 (G): C 174.678 174.678 173.842 0.836 RESID 57 (G): CA 45.600 45.600 44.955 0.645 RESID 57 (G): H 7.961 7.961 7.862 0.099 RESID 58 (K): N 118.787 118.787 118.830 -0.043 RESID 58 (K): HA 4.628 4.628 4.688 -0.060 RESID 58 (K): C 174.755 174.755 175.314 -0.559 RESID 58 (K): CA 54.660 54.660 54.151 0.509 RESID 58 (K): CB 33.950 33.950 36.067 -2.117 RESID 58 (K): H 7.064 7.064 7.820 -0.756 RESID 59 (L): N 117.082 117.082 119.259 -2.177 RESID 59 (L): HA 4.780 4.780 5.052 -0.272 RESID 59 (L): C 174.903 174.903 176.294 -1.391 RESID 59 (L): CA 53.120 53.120 53.416 -0.296 RESID 59 (L): CB 44.090 44.090 44.181 -0.091 RESID 59 (L): H 6.661 6.661 8.260 -1.599 RESID 60 (L): N 121.360 121.360 124.022 -2.662 RESID 60 (L): HA 4.355 4.355 4.589 -0.234 RESID 60 (L): C 174.005 174.005 174.696 -0.691 RESID 60 (L): CA 53.830 53.830 54.766 -0.936 RESID 60 (L): CB 47.040 47.040 45.272 1.768 RESID 60 (L): H 8.457 8.457 8.523 -0.066 RESID 61 (L): N 127.886 127.886 129.064 -1.178 RESID 61 (L): HA 5.446 5.446 4.676 0.770 RESID 61 (L): C 175.910 175.910 176.518 -0.608 RESID 61 (L): CA 53.280 53.280 54.580 -1.300 RESID 61 (L): CB 45.970 45.970 41.135 4.835 RESID 61 (L): H 8.556 8.556 8.470 0.086 RESID 62 (T): N 120.607 120.607 120.177 0.430 RESID 62 (T): HA 4.749 4.749 4.732 0.017 RESID 62 (T): C 171.903 171.903 173.851 -1.948 RESID 62 (T): CA 60.240 60.240 60.536 -0.296 RESID 62 (T): CB 71.970 71.970 71.570 0.400 RESID 62 (T): H 9.281 9.281 9.005 0.276 N HA C CA CB H RESID 4 (M): 3.920 0.263 0.617 -0.487 0.687 0.642 RESID 5 (D): 0.040 -0.430 0.903 0.581 -1.271 -0.028 RESID 6 (N): -0.100 -0.136 1.739 0.669 -1.952 -0.061 RESID 7 (T): -1.743 -0.262 0.264 -0.020 0.004 -0.152 RESID 8 (E): -0.735 -0.269 0.521 0.531 -0.454 -0.276 RESID 9 (L): 2.091 -0.014 ----- -0.409 0.290 -0.066 RESID 10 (P): ----- -0.175 0.421 0.487 -0.520 ----- RESID 11 (H): 2.470 0.246 ----- -1.968 0.064 -0.001 RESID 12 (P): ----- -0.148 0.905 0.028 -0.619 ----- RESID 13 (K): -0.951 -0.215 -0.107 0.614 0.020 0.109 RESID 14 (E): -1.361 -0.138 -0.011 0.119 -0.118 -0.076 RESID 15 (I): -0.187 -0.037 -1.118 -0.646 0.717 -0.475 RESID 16 (D): 2.628 0.046 -0.012 -0.506 -0.333 0.371 RESID 17 (N): -0.501 -0.244 1.257 0.375 -0.567 -0.215 RESID 18 (E): 1.703 -0.400 -0.010 -0.151 -1.552 -0.075 RESID 19 (T): -0.638 -0.115 -1.052 0.097 1.722 0.172 RESID 20 (L): 1.492 -0.149 -0.358 0.274 -0.517 0.423 RESID 21 (L): 2.323 0.145 ----- -1.317 0.807 -0.144 RESID 22 (P): ----- -0.131 -0.536 -0.008 0.139 ----- RESID 23 (A): 1.594 0.141 1.033 -1.539 0.093 -0.251 RESID 24 (A): 3.092 -0.249 1.458 0.240 -0.608 0.375 RESID 25 (E): 3.387 -0.284 0.547 1.136 1.175 -0.006 RESID 26 (R): 1.210 -0.022 -1.164 0.446 1.253 0.359 RESID 27 (R): -3.859 0.877 -0.861 -2.131 5.239 -0.340 RESID 28 (V): 3.205 -0.189 -1.494 0.650 -1.045 0.599 RESID 29 (N): 4.463 0.201 0.639 -1.172 1.160 0.161 RESID 30 (S): 7.125 -0.429 -0.515 1.017 -2.087 0.838 RESID 31 (Q): 1.540 -0.145 0.980 0.588 -0.334 0.454 RESID 32 (A): -1.948 -0.366 -0.216 2.073 0.205 -0.260 RESID 33 (L): 1.139 0.089 0.003 -0.812 2.522 -0.136 RESID 34 (L): -0.351 -0.841 -0.170 1.130 -1.222 0.341 RESID 35 (G): -2.630 ----- ----- -0.526 ----- -0.432 RESID 36 (P): ----- -0.059 0.468 0.389 -0.282 ----- RESID 37 (D): -4.352 0.020 -0.338 -2.236 -0.692 0.582 RESID 38 (G): 1.152 ----- -0.745 1.542 ----- 0.039 RESID 39 (K): -2.140 -0.005 0.472 -0.300 1.629 -0.070 RESID 40 (V): 3.302 -0.284 -1.988 1.380 -0.970 0.282 RESID 41 (I): 6.657 0.350 -0.431 -0.905 1.614 0.106 RESID 42 (I): -3.018 0.440 0.324 -2.579 1.400 0.355 RESID 43 (D): -0.120 -0.168 1.049 1.236 -1.382 0.289 RESID 44 (H): 0.406 0.349 0.276 -1.775 1.110 0.763 RESID 45 (N): 0.114 -0.147 -0.462 0.396 -0.586 0.080 RESID 46 (G): 1.687 ----- 0.255 0.397 ----- 0.053 RESID 47 (Q): 0.031 0.033 0.594 -0.325 0.221 0.217 RESID 48 (E): 1.140 -0.584 0.650 2.319 -1.399 0.095 RESID 49 (Y): 4.721 -0.018 -0.315 0.872 0.496 0.642 RESID 50 (L): -2.840 -0.147 -0.704 -0.554 1.753 0.450 RESID 51 (L): -0.130 0.030 -0.080 -0.139 -0.961 0.174 RESID 52 (R): -1.699 0.142 -1.462 -0.577 1.010 0.128 RESID 53 (K): -8.026 0.383 -0.135 -2.276 1.411 -0.435 RESID 54 (T): -2.283 0.254 ----- -1.232 1.071 0.449 RESID 56 (A): ----- 0.036 -0.023 0.168 0.322 ----- RESID 57 (G): 0.580 ----- 0.836 0.645 ----- 0.099 RESID 58 (K): -0.043 -0.060 -0.559 0.509 -2.117 -0.756 RESID 59 (L): -2.177 -0.272 -1.391 -0.296 -0.091 -1.599 RESID 60 (L): -2.662 -0.234 -0.691 -0.936 1.768 -0.066 RESID 61 (L): -1.178 0.770 -0.608 -1.300 4.835 0.086 RESID 62 (T): 0.430 0.017 -1.948 -0.296 0.400 0.276 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 53 Average Difference: -0.339 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 63 Average Difference: -0.005 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 54 Average Difference: 0.053 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 59 Average Difference: 0.104 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 55 Average Difference: -0.250 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 53 Average Difference: -0.077 +/- 0.406 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.514 -0.228 RESID 3 (R): C 176.261 176.261 176.271 -0.010 RESID 3 (R): CA 56.230 56.230 55.295 0.935 RESID 3 (R): CB 30.760 30.760 31.220 -0.460 RESID 4 (M): N 121.127 121.127 123.100 -1.973 RESID 4 (M): HA 4.392 4.392 4.527 -0.135 RESID 4 (M): C 175.779 175.779 176.448 -0.669 RESID 4 (M): CA 55.440 55.440 55.139 0.301 RESID 4 (M): CB 32.820 32.820 33.019 -0.199 RESID 4 (M): H 8.318 8.318 8.372 -0.054 RESID 5 (D): N 121.087 121.087 122.014 -0.927 RESID 5 (D): HA 4.522 4.522 4.519 0.003 RESID 5 (D): C 175.850 175.850 176.010 -0.160 RESID 5 (D): CA 54.220 54.220 53.812 0.408 RESID 5 (D): CB 41.200 41.200 41.712 -0.512 RESID 5 (D): H 8.247 8.247 8.436 -0.189 RESID 6 (N): N 119.267 119.267 118.305 0.962 RESID 6 (N): HA 4.664 4.664 4.633 0.031 RESID 6 (N): C 175.478 175.478 175.843 -0.365 RESID 6 (N): CA 53.370 53.370 53.569 -0.199 RESID 6 (N): CB 38.520 38.520 39.106 -0.586 RESID 6 (N): H 8.320 8.320 8.527 -0.207 RESID 7 (T): N 114.228 114.228 119.375 -5.147 RESID 7 (T): HA 4.179 4.179 4.135 0.044 RESID 7 (T): C 174.476 174.476 174.267 0.209 RESID 7 (T): CA 62.340 62.340 63.124 -0.784 RESID 7 (T): CB 69.650 69.650 66.996 2.655 RESID 7 (T): H 8.111 8.111 8.538 -0.427 RESID 8 (E): N 122.962 122.962 120.032 2.930 RESID 8 (E): HA 4.223 4.223 3.981 0.242 RESID 8 (E): C 176.020 176.020 176.081 -0.061 RESID 8 (E): CA 56.230 56.230 57.557 -1.327 RESID 8 (E): CB 30.260 30.260 29.143 1.117 RESID 8 (E): H 8.256 8.256 7.935 0.321 RESID 9 (L): N 124.766 124.766 119.235 5.531 RESID 9 (L): HA 4.483 4.483 4.733 -0.250 RESID 9 (L): CA 53.170 53.170 53.306 -0.136 RESID 9 (L): CB 41.590 41.590 41.308 0.282 RESID 9 (L): H 8.130 8.130 8.107 0.023 RESID 10 (P): HA 4.292 4.292 4.415 -0.123 RESID 10 (P): C 176.337 176.337 176.551 -0.214 RESID 10 (P): CA 62.850 62.850 63.061 -0.211 RESID 10 (P): CB 31.920 31.920 32.303 -0.383 RESID 11 (H): N 120.147 120.147 121.153 -1.006 RESID 11 (H): HA 4.825 4.825 4.769 0.056 RESID 11 (H): CA 53.430 53.430 54.029 -0.599 RESID 11 (H): CB 29.370 29.370 28.854 0.516 RESID 11 (H): H 8.329 8.329 8.311 0.018 RESID 12 (P): HA 4.327 4.327 4.366 -0.039 RESID 12 (P): C 176.731 176.731 175.501 1.230 RESID 12 (P): CA 63.190 63.190 62.799 0.391 RESID 12 (P): CB 32.110 32.110 32.733 -0.623 RESID 13 (K): N 121.927 121.927 121.591 0.336 RESID 13 (K): HA 4.201 4.201 4.461 -0.260 RESID 13 (K): C 176.622 176.622 176.289 0.333 RESID 13 (K): CA 56.600 56.600 55.350 1.250 RESID 13 (K): CB 33.020 33.020 34.155 -1.135 RESID 13 (K): H 8.472 8.472 8.210 0.262 RESID 14 (E): N 122.532 122.532 123.507 -0.975 RESID 14 (E): HA 4.205 4.205 4.235 -0.030 RESID 14 (E): C 176.326 176.326 176.410 -0.084 RESID 14 (E): CA 56.570 56.570 56.622 -0.052 RESID 14 (E): CB 30.100 30.100 29.807 0.293 RESID 14 (E): H 8.442 8.442 8.663 -0.221 RESID 15 (I): N 121.207 121.207 128.238 -7.031 RESID 15 (I): HA 4.067 4.067 4.231 -0.164 RESID 15 (I): C 175.680 175.680 176.254 -0.574 RESID 15 (I): CA 60.960 60.960 60.820 0.140 RESID 15 (I): CB 38.850 38.850 37.278 1.572 RESID 15 (I): H 8.068 8.068 8.459 -0.391 RESID 16 (D): N 124.246 124.246 129.465 -5.219 RESID 16 (D): HA 4.524 4.524 4.622 -0.098 RESID 16 (D): C 175.965 175.965 175.447 0.518 RESID 16 (D): CA 54.550 54.550 53.617 0.933 RESID 16 (D): CB 40.970 40.970 41.610 -0.640 RESID 16 (D): H 8.284 8.284 8.621 -0.337 RESID 17 (N): N 119.667 119.667 118.067 1.600 RESID 17 (N): HA 4.577 4.577 4.696 -0.119 RESID 17 (N): C 175.417 175.417 173.844 1.573 RESID 17 (N): CA 53.690 53.690 53.011 0.679 RESID 17 (N): CB 38.800 38.800 38.506 0.294 RESID 17 (N): H 8.317 8.317 8.271 0.046 RESID 18 (E): N 120.842 120.842 118.763 2.079 RESID 18 (E): HA 4.197 4.197 4.014 0.183 RESID 18 (E): C 176.704 176.704 175.716 0.988 RESID 18 (E): CA 56.770 56.770 57.469 -0.699 RESID 18 (E): CB 30.100 30.100 27.407 2.693 RESID 18 (E): H 8.407 8.407 8.223 0.184 RESID 19 (T): N 115.248 115.248 116.223 -0.975 RESID 19 (T): HA 4.177 4.177 4.186 -0.010 RESID 19 (T): C 174.186 174.186 175.331 -1.145 RESID 19 (T): CA 62.250 62.250 63.158 -0.908 RESID 19 (T): CB 69.650 69.650 69.492 0.158 RESID 19 (T): H 8.074 8.074 8.090 -0.016 RESID 20 (L): N 124.826 124.826 127.150 -2.324 RESID 20 (L): HA 4.264 4.264 4.482 -0.218 RESID 20 (L): C 176.698 176.698 176.478 0.220 RESID 20 (L): CA 54.580 54.580 54.682 -0.102 RESID 20 (L): CB 42.110 42.110 42.669 -0.559 RESID 20 (L): H 8.074 8.074 8.395 -0.321 RESID 21 (L): N 124.466 124.466 122.471 1.995 RESID 21 (L): HA 4.512 4.512 4.802 -0.290 RESID 21 (L): CA 52.580 52.580 52.935 -0.355 RESID 21 (L): CB 41.860 41.860 42.060 -0.200 RESID 21 (L): H 8.088 8.088 8.111 -0.023 RESID 22 (P): HA 4.292 4.292 4.560 -0.268 RESID 22 (P): C 176.540 176.540 177.631 -1.091 RESID 22 (P): CA 62.910 62.910 62.483 0.427 RESID 22 (P): CB 32.130 32.130 32.531 -0.401 RESID 23 (A): N 124.451 124.451 125.998 -1.547 RESID 23 (A): HA 4.158 4.158 4.178 -0.020 RESID 23 (A): C 177.005 177.005 176.402 0.603 RESID 23 (A): CA 52.230 52.230 53.562 -1.332 RESID 23 (A): CB 19.310 19.310 19.303 0.007 RESID 23 (A): H 8.314 8.314 8.586 -0.272 RESID 24 (A): N 121.792 121.792 119.182 2.610 RESID 24 (A): HA 4.256 4.256 4.452 -0.196 RESID 24 (A): C 177.065 177.065 175.817 1.248 RESID 24 (A): CA 51.850 51.850 52.013 -0.163 RESID 24 (A): CB 20.300 20.300 20.253 0.046 RESID 24 (A): H 7.994 7.994 7.730 0.264 RESID 25 (E): N 120.287 120.287 124.602 -4.315 RESID 25 (E): HA 4.126 4.126 4.195 -0.069 RESID 25 (E): C 176.233 176.233 175.468 0.765 RESID 25 (E): CA 56.810 56.810 56.210 0.600 RESID 25 (E): CB 30.240 30.240 28.779 1.461 RESID 25 (E): H 8.404 8.404 8.761 -0.357 RESID 26 (R): N 123.246 123.246 122.847 0.399 RESID 26 (R): HA 4.335 4.335 4.522 -0.187 RESID 26 (R): C 174.514 174.514 174.730 -0.216 RESID 26 (R): CA 56.180 56.180 54.243 1.937 RESID 26 (R): CB 31.340 31.340 30.872 0.468 RESID 26 (R): H 8.598 8.598 7.750 0.848 RESID 27 (R): N 123.563 123.563 126.429 -2.866 RESID 27 (R): HA 5.444 5.444 4.577 0.867 RESID 27 (R): C 175.308 175.308 176.061 -0.753 RESID 27 (R): CA 54.170 54.170 56.477 -2.307 RESID 27 (R): CB 34.500 34.500 29.000 5.500 RESID 27 (R): H 8.230 8.230 8.749 -0.520 RESID 28 (V): N 120.927 120.927 118.957 1.970 RESID 28 (V): HA 4.435 4.435 4.631 -0.196 RESID 28 (V): C 173.178 173.178 174.559 -1.381 RESID 28 (V): CA 59.790 59.790 59.119 0.671 RESID 28 (V): CB 35.510 35.510 35.189 0.321 RESID 28 (V): H 9.062 9.062 8.316 0.746 RESID 29 (N): N 124.526 124.526 119.521 5.005 RESID 29 (N): HA 5.153 5.153 4.848 0.305 RESID 29 (N): C 177.848 177.848 176.937 0.911 RESID 29 (N): CA 53.160 53.160 53.555 -0.395 RESID 29 (N): CB 40.090 40.090 39.373 0.717 RESID 29 (N): H 8.779 8.779 8.520 0.259 RESID 30 (S): N 123.081 123.081 117.352 5.729 RESID 30 (S): HA 3.730 3.730 4.127 -0.397 RESID 30 (S): C 175.833 175.833 176.396 -0.563 RESID 30 (S): CA 62.010 62.010 60.964 1.046 RESID 30 (S): CB 60.920 60.920 63.051 -2.131 RESID 30 (S): H 9.338 9.338 8.566 0.772 RESID 31 (Q): N 122.307 122.307 120.643 1.664 RESID 31 (Q): HA 4.033 4.033 4.093 -0.060 RESID 31 (Q): C 177.569 177.569 176.914 0.655 RESID 31 (Q): CA 58.750 58.750 58.042 0.708 RESID 31 (Q): CB 27.810 27.810 28.181 -0.371 RESID 31 (Q): H 8.938 8.938 8.597 0.341 RESID 32 (A): N 119.987 119.987 120.786 -0.799 RESID 32 (A): HA 4.228 4.228 4.510 -0.282 RESID 32 (A): C 177.908 177.908 177.672 0.236 RESID 32 (A): CA 53.010 53.010 51.163 1.847 RESID 32 (A): CB 18.890 18.890 18.360 0.530 RESID 32 (A): H 7.477 7.477 7.694 -0.217 RESID 33 (L): N 117.867 117.867 116.002 1.865 RESID 33 (L): HA 4.122 4.122 4.002 0.120 RESID 33 (L): C 176.348 176.348 176.990 -0.642 RESID 33 (L): CA 56.280 56.280 56.934 -0.654 RESID 33 (L): CB 44.670 44.670 42.029 2.641 RESID 33 (L): H 7.269 7.269 7.349 -0.080 RESID 34 (L): N 114.642 114.642 113.940 0.702 RESID 34 (L): HA 3.700 3.700 4.494 -0.794 RESID 34 (L): C 177.870 177.870 177.611 0.259 RESID 34 (L): CA 55.400 55.400 54.413 0.987 RESID 34 (L): CB 42.350 42.350 42.637 -0.287 RESID 34 (L): H 7.915 7.915 7.576 0.339 RESID 35 (G): N 104.529 104.529 108.535 -4.006 RESID 35 (G): CA 44.610 44.610 45.407 -0.797 RESID 35 (G): H 7.650 7.650 7.842 -0.192 RESID 36 (P): HA 4.323 4.323 4.548 -0.225 RESID 36 (P): C 177.043 177.043 176.152 0.891 RESID 36 (P): CA 64.680 64.680 64.209 0.471 RESID 36 (P): CB 31.560 31.560 32.153 -0.593 RESID 37 (D): N 115.648 115.648 118.888 -3.240 RESID 37 (D): HA 4.496 4.496 4.710 -0.214 RESID 37 (D): C 177.279 177.279 177.001 0.278 RESID 37 (D): CA 53.210 53.210 54.408 -1.198 RESID 37 (D): CB 40.190 40.190 41.436 -1.246 RESID 37 (D): H 8.500 8.500 7.880 0.620 RESID 38 (G): N 107.249 107.249 106.686 0.563 RESID 38 (G): C 172.445 172.445 173.245 -0.800 RESID 38 (G): CA 47.120 47.120 45.476 1.644 RESID 38 (G): H 8.084 8.084 8.252 -0.168 RESID 39 (K): N 115.188 115.188 118.766 -3.578 RESID 39 (K): HA 5.389 5.389 5.440 -0.051 RESID 39 (K): C 175.182 175.182 174.817 0.365 RESID 39 (K): CA 54.910 54.910 54.977 -0.067 RESID 39 (K): CB 36.880 36.880 35.263 1.617 RESID 39 (K): H 7.244 7.244 7.408 -0.164 RESID 40 (V): N 120.767 120.767 115.051 5.716 RESID 40 (V): HA 4.362 4.362 4.647 -0.285 RESID 40 (V): C 171.344 171.344 173.615 -2.271 RESID 40 (V): CA 61.340 61.340 59.050 2.290 RESID 40 (V): CB 35.130 35.130 35.763 -0.633 RESID 40 (V): H 8.914 8.914 8.583 0.331 RESID 41 (I): N 127.866 127.866 120.194 7.672 RESID 41 (I): HA 4.729 4.729 4.476 0.253 RESID 41 (I): C 175.237 175.237 175.792 -0.555 RESID 41 (I): CA 59.910 59.910 60.716 -0.806 RESID 41 (I): CB 39.200 39.200 37.517 1.683 RESID 41 (I): H 8.114 8.114 7.970 0.144 RESID 42 (I): N 126.986 126.986 129.754 -2.768 RESID 42 (I): HA 4.800 4.800 4.261 0.539 RESID 42 (I): C 175.187 175.187 174.956 0.231 RESID 42 (I): CA 58.830 58.830 61.345 -2.515 RESID 42 (I): CB 39.810 39.810 38.473 1.337 RESID 42 (I): H 9.249 9.249 8.784 0.465 RESID 43 (D): N 127.951 127.951 127.734 0.217 RESID 43 (D): HA 4.971 4.971 5.326 -0.355 RESID 43 (D): C 175.505 175.505 174.575 0.930 RESID 43 (D): CA 53.970 53.970 52.767 1.203 RESID 43 (D): CB 42.210 42.210 43.466 -1.256 RESID 43 (D): H 8.800 8.800 8.503 0.297 RESID 44 (H): N 126.451 126.451 125.491 0.960 RESID 44 (H): HA 5.196 5.196 4.899 0.297 RESID 44 (H): C 174.492 174.492 174.003 0.489 RESID 44 (H): CA 54.660 54.660 56.652 -1.992 RESID 44 (H): CB 33.900 33.900 33.349 0.551 RESID 44 (H): H 9.194 9.194 8.616 0.578 RESID 45 (N): N 126.311 126.311 122.791 3.520 RESID 45 (N): HA 4.140 4.140 4.234 -0.094 RESID 45 (N): C 174.892 174.892 175.468 -0.576 RESID 45 (N): CA 53.660 53.660 53.896 -0.236 RESID 45 (N): CB 37.190 37.190 37.525 -0.335 RESID 45 (N): H 9.057 9.057 8.821 0.236 RESID 46 (G): N 105.469 105.469 104.561 0.908 RESID 46 (G): C 173.945 173.945 173.923 0.022 RESID 46 (G): CA 45.440 45.440 45.258 0.182 RESID 46 (G): H 8.686 8.686 8.663 0.023 RESID 47 (Q): N 120.007 120.007 119.470 0.537 RESID 47 (Q): HA 4.469 4.469 4.487 -0.018 RESID 47 (Q): C 174.656 174.656 173.881 0.775 RESID 47 (Q): CA 54.150 54.150 54.576 -0.426 RESID 47 (Q): CB 31.070 31.070 30.543 0.527 RESID 47 (Q): H 7.841 7.841 7.607 0.234 RESID 48 (E): N 123.081 123.081 119.177 3.904 RESID 48 (E): HA 4.739 4.739 5.198 -0.459 RESID 48 (E): C 175.877 175.877 174.976 0.901 RESID 48 (E): CA 56.170 56.170 54.320 1.850 RESID 48 (E): CB 30.730 30.730 32.683 -1.953 RESID 48 (E): H 8.505 8.505 8.335 0.170 RESID 49 (Y): N 124.226 124.226 117.869 6.357 RESID 49 (Y): HA 4.760 4.760 4.723 0.037 RESID 49 (Y): C 174.098 174.098 173.663 0.435 RESID 49 (Y): CA 56.860 56.860 56.129 0.731 RESID 49 (Y): CB 41.520 41.520 40.708 0.812 RESID 49 (Y): H 9.086 9.086 8.422 0.664 RESID 50 (L): N 123.506 123.506 124.113 -0.607 RESID 50 (L): HA 4.841 4.841 5.005 -0.164 RESID 50 (L): C 174.459 174.459 174.890 -0.431 RESID 50 (L): CA 53.840 53.840 54.090 -0.250 RESID 50 (L): CB 43.930 43.930 43.220 0.710 RESID 50 (L): H 9.147 9.147 8.704 0.443 RESID 51 (L): N 129.785 129.785 128.946 0.839 RESID 51 (L): HA 5.233 5.233 5.293 -0.060 RESID 51 (L): C 174.246 174.246 174.177 0.069 RESID 51 (L): CA 52.940 52.940 52.811 0.129 RESID 51 (L): CB 43.890 43.890 45.601 -1.711 RESID 51 (L): H 8.803 8.803 8.678 0.125 RESID 52 (R): N 121.867 121.867 122.968 -1.101 RESID 52 (R): HA 5.292 5.292 5.065 0.227 RESID 52 (R): C 173.561 173.561 175.189 -1.628 RESID 52 (R): CA 53.220 53.220 53.984 -0.764 RESID 52 (R): CB 34.560 34.560 33.441 1.119 RESID 52 (R): H 8.740 8.740 8.619 0.121 RESID 53 (K): N 118.467 118.467 127.292 -8.825 RESID 53 (K): HA 5.160 5.160 4.751 0.409 RESID 53 (K): C 176.879 176.879 176.886 -0.007 RESID 53 (K): CA 53.660 53.660 56.243 -2.583 RESID 53 (K): CB 33.800 33.800 31.802 1.998 RESID 53 (K): H 7.912 7.912 8.267 -0.355 RESID 54 (T): N 114.428 114.428 116.910 -2.482 RESID 54 (T): HA 4.703 4.703 4.301 0.402 RESID 54 (T): CA 59.430 59.430 61.568 -2.138 RESID 54 (T): CB 71.730 71.730 70.146 1.584 RESID 54 (T): H 8.753 8.753 8.311 0.442 RESID 56 (A): HA 4.355 4.355 4.328 0.027 RESID 56 (A): C 177.569 177.569 177.793 -0.224 RESID 56 (A): CA 52.030 52.030 51.860 0.170 RESID 56 (A): CB 18.900 18.900 18.630 0.270 RESID 57 (G): N 106.509 106.509 106.470 0.039 RESID 57 (G): C 174.678 174.678 174.144 0.534 RESID 57 (G): CA 45.600 45.600 45.144 0.456 RESID 57 (G): H 7.961 7.961 7.899 0.062 RESID 58 (K): N 118.787 118.787 118.683 0.104 RESID 58 (K): HA 4.628 4.628 4.659 -0.031 RESID 58 (K): C 174.755 174.755 174.974 -0.219 RESID 58 (K): CA 54.660 54.660 54.045 0.615 RESID 58 (K): CB 33.950 33.950 36.389 -2.439 RESID 58 (K): H 7.064 7.064 7.876 -0.812 RESID 59 (L): N 117.082 117.082 120.020 -2.938 RESID 59 (L): HA 4.780 4.780 4.916 -0.136 RESID 59 (L): C 174.903 174.903 176.135 -1.232 RESID 59 (L): CA 53.120 53.120 53.697 -0.577 RESID 59 (L): CB 44.090 44.090 43.614 0.476 RESID 59 (L): H 6.661 6.661 8.332 -1.671 RESID 60 (L): N 121.360 121.360 126.683 -5.323 RESID 60 (L): HA 4.355 4.355 4.655 -0.300 RESID 60 (L): C 174.005 174.005 174.561 -0.556 RESID 60 (L): CA 53.830 53.830 54.146 -0.316 RESID 60 (L): CB 47.040 47.040 44.217 2.824 RESID 60 (L): H 8.457 8.457 8.691 -0.234 RESID 61 (L): N 127.886 127.886 130.019 -2.133 RESID 61 (L): HA 5.446 5.446 5.103 0.343 RESID 61 (L): C 175.910 175.910 176.497 -0.587 RESID 61 (L): CA 53.280 53.280 53.653 -0.373 RESID 61 (L): CB 45.970 45.970 41.566 4.404 RESID 61 (L): H 8.556 8.556 8.655 -0.099 RESID 62 (T): N 120.607 120.607 119.898 0.709 RESID 62 (T): HA 4.749 4.749 4.640 0.109 RESID 62 (T): C 171.903 171.903 174.314 -2.411 RESID 62 (T): CA 60.240 60.240 60.831 -0.591 RESID 62 (T): CB 71.970 71.970 70.955 1.015 RESID 62 (T): H 9.281 9.281 8.977 0.304 N HA C CA CB H RESID 4 (M): -1.973 -0.135 -0.669 0.301 -0.199 -0.054 RESID 5 (D): -0.927 0.003 -0.160 0.408 -0.512 -0.189 RESID 6 (N): 0.962 0.031 -0.365 -0.199 -0.586 -0.207 RESID 7 (T): -5.147 0.044 0.209 -0.784 2.655 -0.427 RESID 8 (E): 2.930 0.242 -0.061 -1.327 1.117 0.321 RESID 9 (L): 5.531 -0.250 ----- -0.136 0.282 0.023 RESID 10 (P): ----- -0.123 -0.214 -0.211 -0.383 ----- RESID 11 (H): -1.006 0.056 ----- -0.599 0.516 0.018 RESID 12 (P): ----- -0.039 1.230 0.391 -0.623 ----- RESID 13 (K): 0.336 -0.260 0.333 1.250 -1.135 0.262 RESID 14 (E): -0.975 -0.030 -0.084 -0.052 0.293 -0.221 RESID 15 (I): -7.031 -0.164 -0.574 0.140 1.572 -0.391 RESID 16 (D): -5.219 -0.098 0.518 0.933 -0.640 -0.337 RESID 17 (N): 1.600 -0.119 1.573 0.679 0.294 0.046 RESID 18 (E): 2.079 0.183 0.988 -0.699 2.693 0.184 RESID 19 (T): -0.975 -0.010 -1.145 -0.908 0.158 -0.016 RESID 20 (L): -2.324 -0.218 0.220 -0.102 -0.559 -0.321 RESID 21 (L): 1.995 -0.290 ----- -0.355 -0.200 -0.023 RESID 22 (P): ----- -0.268 -1.091 0.427 -0.401 ----- RESID 23 (A): -1.547 -0.020 0.603 -1.332 0.007 -0.272 RESID 24 (A): 2.610 -0.196 1.248 -0.163 0.046 0.264 RESID 25 (E): -4.315 -0.069 0.765 0.600 1.461 -0.357 RESID 26 (R): 0.399 -0.187 -0.216 1.937 0.468 0.848 RESID 27 (R): -2.866 0.867 -0.753 -2.307 5.500 -0.520 RESID 28 (V): 1.970 -0.196 -1.381 0.671 0.321 0.746 RESID 29 (N): 5.005 0.305 0.911 -0.395 0.717 0.259 RESID 30 (S): 5.729 -0.397 -0.563 1.046 -2.131 0.772 RESID 31 (Q): 1.664 -0.060 0.655 0.708 -0.371 0.341 RESID 32 (A): -0.799 -0.282 0.236 1.847 0.530 -0.217 RESID 33 (L): 1.865 0.120 -0.642 -0.654 2.641 -0.080 RESID 34 (L): 0.702 -0.794 0.259 0.987 -0.287 0.339 RESID 35 (G): -4.006 ----- ----- -0.797 ----- -0.192 RESID 36 (P): ----- -0.225 0.891 0.471 -0.593 ----- RESID 37 (D): -3.240 -0.214 0.278 -1.198 -1.246 0.620 RESID 38 (G): 0.563 ----- -0.800 1.644 ----- -0.168 RESID 39 (K): -3.578 -0.051 0.365 -0.067 1.617 -0.164 RESID 40 (V): 5.716 -0.285 -2.271 2.290 -0.633 0.331 RESID 41 (I): 7.672 0.253 -0.555 -0.806 1.683 0.144 RESID 42 (I): -2.768 0.539 0.231 -2.515 1.337 0.465 RESID 43 (D): 0.217 -0.355 0.930 1.203 -1.256 0.297 RESID 44 (H): 0.960 0.297 0.489 -1.992 0.551 0.578 RESID 45 (N): 3.520 -0.094 -0.576 -0.236 -0.335 0.236 RESID 46 (G): 0.908 ----- 0.022 0.182 ----- 0.023 RESID 47 (Q): 0.537 -0.018 0.775 -0.426 0.527 0.234 RESID 48 (E): 3.904 -0.459 0.901 1.850 -1.953 0.170 RESID 49 (Y): 6.357 0.037 0.435 0.731 0.812 0.664 RESID 50 (L): -0.607 -0.164 -0.431 -0.250 0.710 0.443 RESID 51 (L): 0.839 -0.060 0.069 0.129 -1.711 0.125 RESID 52 (R): -1.101 0.227 -1.628 -0.764 1.119 0.121 RESID 53 (K): -8.825 0.409 -0.007 -2.583 1.998 -0.355 RESID 54 (T): -2.482 0.402 ----- -2.138 1.584 0.442 RESID 56 (A): ----- 0.027 -0.224 0.170 0.270 ----- RESID 57 (G): 0.039 ----- 0.534 0.456 ----- 0.062 RESID 58 (K): 0.104 -0.031 -0.219 0.615 -2.439 -0.812 RESID 59 (L): -2.938 -0.136 -1.232 -0.577 0.476 -1.671 RESID 60 (L): -5.323 -0.300 -0.556 -0.316 2.824 -0.234 RESID 61 (L): -2.133 0.343 -0.587 -0.373 4.404 -0.099 RESID 62 (T): 0.709 0.109 -2.411 -0.591 1.015 0.304 DATA CS_STAT_INFO N RMS: 3.392 ppm Count: 53 Average Difference: 0.088 +/- 3.424 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 63 Average Difference: -0.009 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 54 Average Difference: 0.070 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 59 Average Difference: 0.048 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 55 Average Difference: -0.428 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 53 Average Difference: -0.044 +/- 0.428 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.519 -0.233 RESID 3 (R): C 176.261 176.261 176.196 0.065 RESID 3 (R): CA 56.230 56.230 55.933 0.297 RESID 3 (R): CB 30.760 30.760 30.641 0.119 RESID 4 (M): N 121.127 121.127 123.530 -2.403 RESID 4 (M): HA 4.392 4.392 4.548 -0.156 RESID 4 (M): C 175.779 175.779 175.067 0.712 RESID 4 (M): CA 55.440 55.440 54.940 0.500 RESID 4 (M): CB 32.820 32.820 32.426 0.394 RESID 4 (M): H 8.318 8.318 8.079 0.239 RESID 5 (D): N 121.087 121.087 128.083 -6.996 RESID 5 (D): HA 4.522 4.522 4.591 -0.069 RESID 5 (D): C 175.850 175.850 175.665 0.185 RESID 5 (D): CA 54.220 54.220 53.536 0.684 RESID 5 (D): CB 41.200 41.200 40.182 1.018 RESID 5 (D): H 8.247 8.247 8.420 -0.173 RESID 6 (N): N 119.267 119.267 122.439 -3.172 RESID 6 (N): HA 4.664 4.664 4.719 -0.055 RESID 6 (N): C 175.478 175.478 175.540 -0.062 RESID 6 (N): CA 53.370 53.370 53.013 0.357 RESID 6 (N): CB 38.520 38.520 39.404 -0.884 RESID 6 (N): H 8.320 8.320 7.841 0.479 RESID 7 (T): N 114.228 114.228 116.213 -1.985 RESID 7 (T): HA 4.179 4.179 4.289 -0.110 RESID 7 (T): C 174.476 174.476 174.664 -0.188 RESID 7 (T): CA 62.340 62.340 62.964 -0.624 RESID 7 (T): CB 69.650 69.650 69.493 0.158 RESID 7 (T): H 8.111 8.111 8.258 -0.147 RESID 8 (E): N 122.962 122.962 124.765 -1.803 RESID 8 (E): HA 4.223 4.223 4.188 0.035 RESID 8 (E): C 176.020 176.020 176.439 -0.419 RESID 8 (E): CA 56.230 56.230 56.231 -0.001 RESID 8 (E): CB 30.260 30.260 30.199 0.061 RESID 8 (E): H 8.256 8.256 8.412 -0.156 RESID 9 (L): N 124.766 124.766 127.226 -2.460 RESID 9 (L): HA 4.483 4.483 4.348 0.135 RESID 9 (L): CA 53.170 53.170 53.482 -0.312 RESID 9 (L): CB 41.590 41.590 41.252 0.338 RESID 9 (L): H 8.130 8.130 8.323 -0.193 RESID 10 (P): HA 4.292 4.292 4.272 0.020 RESID 10 (P): C 176.337 176.337 175.973 0.364 RESID 10 (P): CA 62.850 62.850 63.096 -0.246 RESID 10 (P): CB 31.920 31.920 32.245 -0.325 RESID 11 (H): N 120.147 120.147 122.407 -2.260 RESID 11 (H): HA 4.825 4.825 4.502 0.323 RESID 11 (H): CA 53.430 53.430 54.952 -1.522 RESID 11 (H): CB 29.370 29.370 29.768 -0.398 RESID 11 (H): H 8.329 8.329 8.230 0.099 RESID 12 (P): HA 4.327 4.327 4.370 -0.043 RESID 12 (P): C 176.731 176.731 176.413 0.318 RESID 12 (P): CA 63.190 63.190 63.191 -0.001 RESID 12 (P): CB 32.110 32.110 32.096 0.014 RESID 13 (K): N 121.927 121.927 125.788 -3.861 RESID 13 (K): HA 4.201 4.201 4.185 0.016 RESID 13 (K): C 176.622 176.622 176.370 0.252 RESID 13 (K): CA 56.600 56.600 56.534 0.066 RESID 13 (K): CB 33.020 33.020 32.470 0.550 RESID 13 (K): H 8.472 8.472 8.461 0.011 RESID 14 (E): N 122.532 122.532 123.843 -1.311 RESID 14 (E): HA 4.205 4.205 4.435 -0.230 RESID 14 (E): C 176.326 176.326 176.344 -0.018 RESID 14 (E): CA 56.570 56.570 55.746 0.824 RESID 14 (E): CB 30.100 30.100 30.507 -0.407 RESID 14 (E): H 8.442 8.442 8.351 0.091 RESID 15 (I): N 121.207 121.207 124.545 -3.338 RESID 15 (I): HA 4.067 4.067 4.258 -0.191 RESID 15 (I): C 175.680 175.680 175.468 0.212 RESID 15 (I): CA 60.960 60.960 61.102 -0.143 RESID 15 (I): CB 38.850 38.850 38.170 0.680 RESID 15 (I): H 8.068 8.068 8.485 -0.417 RESID 16 (D): N 124.246 124.246 127.513 -3.267 RESID 16 (D): HA 4.524 4.524 4.701 -0.177 RESID 16 (D): C 175.965 175.965 174.903 1.062 RESID 16 (D): CA 54.550 54.550 54.229 0.321 RESID 16 (D): CB 40.970 40.970 42.527 -1.557 RESID 16 (D): H 8.284 8.284 8.458 -0.174 RESID 17 (N): N 119.667 119.667 123.150 -3.483 RESID 17 (N): HA 4.577 4.577 4.769 -0.192 RESID 17 (N): C 175.417 175.417 175.515 -0.098 RESID 17 (N): CA 53.690 53.690 53.419 0.271 RESID 17 (N): CB 38.800 38.800 38.633 0.167 RESID 17 (N): H 8.317 8.317 8.592 -0.275 RESID 18 (E): N 120.842 120.842 122.881 -2.039 RESID 18 (E): HA 4.197 4.197 4.411 -0.214 RESID 18 (E): C 176.704 176.704 176.498 0.206 RESID 18 (E): CA 56.770 56.770 56.364 0.407 RESID 18 (E): CB 30.100 30.100 30.059 0.041 RESID 18 (E): H 8.407 8.407 8.803 -0.396 RESID 19 (T): N 115.248 115.248 114.469 0.779 RESID 19 (T): HA 4.177 4.177 4.230 -0.053 RESID 19 (T): C 174.186 174.186 174.772 -0.586 RESID 19 (T): CA 62.250 62.250 62.485 -0.235 RESID 19 (T): CB 69.650 69.650 69.603 0.047 RESID 19 (T): H 8.074 8.074 7.621 0.453 RESID 20 (L): N 124.826 124.826 123.044 1.782 RESID 20 (L): HA 4.264 4.264 4.386 -0.122 RESID 20 (L): C 176.698 176.698 177.281 -0.583 RESID 20 (L): CA 54.580 54.580 54.569 0.011 RESID 20 (L): CB 42.110 42.110 42.196 -0.086 RESID 20 (L): H 8.074 8.074 8.180 -0.106 RESID 21 (L): N 124.466 124.466 123.582 0.884 RESID 21 (L): HA 4.512 4.512 4.708 -0.196 RESID 21 (L): CA 52.580 52.580 52.866 -0.286 RESID 21 (L): CB 41.860 41.860 41.928 -0.068 RESID 21 (L): H 8.088 8.088 8.138 -0.050 RESID 22 (P): HA 4.292 4.292 4.592 -0.300 RESID 22 (P): C 176.540 176.540 177.029 -0.489 RESID 22 (P): CA 62.910 62.910 62.434 0.476 RESID 22 (P): CB 32.130 32.130 32.546 -0.416 RESID 23 (A): N 124.451 124.451 124.853 -0.402 RESID 23 (A): HA 4.158 4.158 4.149 0.009 RESID 23 (A): C 177.005 177.005 176.154 0.851 RESID 23 (A): CA 52.230 52.230 53.199 -0.969 RESID 23 (A): CB 19.310 19.310 19.439 -0.129 RESID 23 (A): H 8.314 8.314 8.560 -0.246 RESID 24 (A): N 121.792 121.792 119.666 2.126 RESID 24 (A): HA 4.256 4.256 4.565 -0.309 RESID 24 (A): C 177.065 177.065 175.762 1.303 RESID 24 (A): CA 51.850 51.850 51.676 0.174 RESID 24 (A): CB 20.300 20.300 20.826 -0.526 RESID 24 (A): H 7.994 7.994 7.682 0.312 RESID 25 (E): N 120.287 120.287 118.101 2.186 RESID 25 (E): HA 4.126 4.126 4.376 -0.250 RESID 25 (E): C 176.233 176.233 175.901 0.332 RESID 25 (E): CA 56.810 56.810 55.666 1.144 RESID 25 (E): CB 30.240 30.240 29.564 0.676 RESID 25 (E): H 8.404 8.404 8.456 -0.052 RESID 26 (R): N 123.246 123.246 122.271 0.975 RESID 26 (R): HA 4.335 4.335 4.301 0.034 RESID 26 (R): C 174.514 174.514 175.363 -0.849 RESID 26 (R): CA 56.180 56.180 55.805 0.375 RESID 26 (R): CB 31.340 31.340 29.711 1.629 RESID 26 (R): H 8.598 8.598 7.985 0.613 RESID 27 (R): N 123.563 123.563 127.393 -3.830 RESID 27 (R): HA 5.444 5.444 4.556 0.888 RESID 27 (R): C 175.308 175.308 176.303 -0.995 RESID 27 (R): CA 54.170 54.170 56.216 -2.046 RESID 27 (R): CB 34.500 34.500 29.458 5.042 RESID 27 (R): H 8.230 8.230 8.324 -0.094 RESID 28 (V): N 120.927 120.927 119.161 1.766 RESID 28 (V): HA 4.435 4.435 4.559 -0.124 RESID 28 (V): C 173.178 173.178 173.802 -0.624 RESID 28 (V): CA 59.790 59.790 58.720 1.070 RESID 28 (V): CB 35.510 35.510 36.021 -0.511 RESID 28 (V): H 9.062 9.062 8.422 0.640 RESID 29 (N): N 124.526 124.526 118.491 6.035 RESID 29 (N): HA 5.153 5.153 4.906 0.247 RESID 29 (N): C 177.848 177.848 177.109 0.739 RESID 29 (N): CA 53.160 53.160 52.806 0.354 RESID 29 (N): CB 40.090 40.090 39.245 0.845 RESID 29 (N): H 8.779 8.779 8.364 0.415 RESID 30 (S): N 123.081 123.081 115.530 7.551 RESID 30 (S): HA 3.730 3.730 4.052 -0.322 RESID 30 (S): C 175.833 175.833 176.541 -0.708 RESID 30 (S): CA 62.010 62.010 61.692 0.318 RESID 30 (S): CB 60.920 60.920 62.598 -1.678 RESID 30 (S): H 9.338 9.338 8.528 0.810 RESID 31 (Q): N 122.307 122.307 120.310 1.997 RESID 31 (Q): HA 4.033 4.033 4.170 -0.137 RESID 31 (Q): C 177.569 177.569 177.002 0.567 RESID 31 (Q): CA 58.750 58.750 58.099 0.651 RESID 31 (Q): CB 27.810 27.810 28.412 -0.602 RESID 31 (Q): H 8.938 8.938 8.002 0.936 RESID 32 (A): N 119.987 119.987 121.712 -1.725 RESID 32 (A): HA 4.228 4.228 4.565 -0.337 RESID 32 (A): C 177.908 177.908 178.217 -0.309 RESID 32 (A): CA 53.010 53.010 51.038 1.972 RESID 32 (A): CB 18.890 18.890 18.694 0.196 RESID 32 (A): H 7.477 7.477 7.699 -0.222 RESID 33 (L): N 117.867 117.867 116.538 1.329 RESID 33 (L): HA 4.122 4.122 3.935 0.187 RESID 33 (L): C 176.348 176.348 176.482 -0.134 RESID 33 (L): CA 56.280 56.280 57.178 -0.898 RESID 33 (L): CB 44.670 44.670 42.007 2.663 RESID 33 (L): H 7.269 7.269 7.368 -0.099 RESID 34 (L): N 114.642 114.642 114.813 -0.171 RESID 34 (L): HA 3.700 3.700 4.551 -0.851 RESID 34 (L): C 177.870 177.870 178.260 -0.390 RESID 34 (L): CA 55.400 55.400 54.302 1.098 RESID 34 (L): CB 42.350 42.350 43.522 -1.171 RESID 34 (L): H 7.915 7.915 7.562 0.353 RESID 35 (G): N 104.529 104.529 108.122 -3.593 RESID 35 (G): CA 44.610 44.610 45.426 -0.816 RESID 35 (G): H 7.650 7.650 8.195 -0.545 RESID 36 (P): HA 4.323 4.323 4.444 -0.121 RESID 36 (P): C 177.043 177.043 176.407 0.636 RESID 36 (P): CA 64.680 64.680 64.124 0.557 RESID 36 (P): CB 31.560 31.560 31.963 -0.403 RESID 37 (D): N 115.648 115.648 119.809 -4.161 RESID 37 (D): HA 4.496 4.496 4.541 -0.045 RESID 37 (D): C 177.279 177.279 177.244 0.035 RESID 37 (D): CA 53.210 53.210 55.644 -2.434 RESID 37 (D): CB 40.190 40.190 41.342 -1.152 RESID 37 (D): H 8.500 8.500 7.753 0.747 RESID 38 (G): N 107.249 107.249 106.000 1.249 RESID 38 (G): C 172.445 172.445 173.118 -0.673 RESID 38 (G): CA 47.120 47.120 46.037 1.083 RESID 38 (G): H 8.084 8.084 8.253 -0.169 RESID 39 (K): N 115.188 115.188 119.999 -4.811 RESID 39 (K): HA 5.389 5.389 5.372 0.017 RESID 39 (K): C 175.182 175.182 174.877 0.305 RESID 39 (K): CA 54.910 54.910 54.683 0.227 RESID 39 (K): CB 36.880 36.880 34.196 2.684 RESID 39 (K): H 7.244 7.244 7.603 -0.359 RESID 40 (V): N 120.767 120.767 117.851 2.916 RESID 40 (V): HA 4.362 4.362 4.597 -0.235 RESID 40 (V): C 171.344 171.344 173.353 -2.009 RESID 40 (V): CA 61.340 61.340 59.866 1.474 RESID 40 (V): CB 35.130 35.130 35.746 -0.616 RESID 40 (V): H 8.914 8.914 8.479 0.435 RESID 41 (I): N 127.866 127.866 120.680 7.186 RESID 41 (I): HA 4.729 4.729 4.232 0.497 RESID 41 (I): C 175.237 175.237 175.190 0.047 RESID 41 (I): CA 59.910 59.910 60.789 -0.879 RESID 41 (I): CB 39.200 39.200 38.076 1.124 RESID 41 (I): H 8.114 8.114 8.096 0.018 RESID 42 (I): N 126.986 126.986 129.297 -2.311 RESID 42 (I): HA 4.800 4.800 4.267 0.533 RESID 42 (I): C 175.187 175.187 174.828 0.359 RESID 42 (I): CA 58.830 58.830 60.138 -1.308 RESID 42 (I): CB 39.810 39.810 37.947 1.863 RESID 42 (I): H 9.249 9.249 8.482 0.767 RESID 43 (D): N 127.951 127.951 128.619 -0.668 RESID 43 (D): HA 4.971 4.971 5.264 -0.293 RESID 43 (D): C 175.505 175.505 174.497 1.008 RESID 43 (D): CA 53.970 53.970 52.636 1.334 RESID 43 (D): CB 42.210 42.210 42.995 -0.785 RESID 43 (D): H 8.800 8.800 8.578 0.222 RESID 44 (H): N 126.451 126.451 126.873 -0.422 RESID 44 (H): HA 5.196 5.196 4.842 0.354 RESID 44 (H): C 174.492 174.492 174.713 -0.221 RESID 44 (H): CA 54.660 54.660 56.361 -1.701 RESID 44 (H): CB 33.900 33.900 32.011 1.889 RESID 44 (H): H 9.194 9.194 8.357 0.837 RESID 45 (N): N 126.311 126.311 126.479 -0.168 RESID 45 (N): HA 4.140 4.140 4.279 -0.139 RESID 45 (N): C 174.892 174.892 175.378 -0.486 RESID 45 (N): CA 53.660 53.660 53.996 -0.336 RESID 45 (N): CB 37.190 37.190 37.608 -0.418 RESID 45 (N): H 9.057 9.057 9.044 0.013 RESID 46 (G): N 105.469 105.469 103.069 2.400 RESID 46 (G): C 173.945 173.945 174.210 -0.265 RESID 46 (G): CA 45.440 45.440 45.015 0.425 RESID 46 (G): H 8.686 8.686 8.426 0.260 RESID 47 (Q): N 120.007 120.007 120.920 -0.913 RESID 47 (Q): HA 4.469 4.469 4.431 0.038 RESID 47 (Q): C 174.656 174.656 175.137 -0.481 RESID 47 (Q): CA 54.150 54.150 55.619 -1.469 RESID 47 (Q): CB 31.070 31.070 29.834 1.236 RESID 47 (Q): H 7.841 7.841 7.755 0.086 RESID 48 (E): N 123.081 123.081 122.975 0.106 RESID 48 (E): HA 4.739 4.739 5.316 -0.577 RESID 48 (E): C 175.877 175.877 175.441 0.436 RESID 48 (E): CA 56.170 56.170 54.432 1.738 RESID 48 (E): CB 30.730 30.730 31.030 -0.300 RESID 48 (E): H 8.505 8.505 8.677 -0.172 RESID 49 (Y): N 124.226 124.226 117.965 6.261 RESID 49 (Y): HA 4.760 4.760 4.799 -0.039 RESID 49 (Y): C 174.098 174.098 173.894 0.204 RESID 49 (Y): CA 56.860 56.860 55.693 1.167 RESID 49 (Y): CB 41.520 41.520 40.336 1.184 RESID 49 (Y): H 9.086 9.086 8.296 0.789 RESID 50 (L): N 123.506 123.506 126.863 -3.357 RESID 50 (L): HA 4.841 4.841 4.803 0.038 RESID 50 (L): C 174.459 174.459 174.979 -0.520 RESID 50 (L): CA 53.840 53.840 54.349 -0.508 RESID 50 (L): CB 43.930 43.930 42.410 1.520 RESID 50 (L): H 9.147 9.147 8.683 0.464 RESID 51 (L): N 129.785 129.785 129.449 0.336 RESID 51 (L): HA 5.233 5.233 5.190 0.043 RESID 51 (L): C 174.246 174.246 174.322 -0.076 RESID 51 (L): CA 52.940 52.940 52.936 0.004 RESID 51 (L): CB 43.890 43.890 44.906 -1.016 RESID 51 (L): H 8.803 8.803 8.768 0.035 RESID 52 (R): N 121.867 121.867 123.643 -1.776 RESID 52 (R): HA 5.292 5.292 5.251 0.041 RESID 52 (R): C 173.561 173.561 175.246 -1.685 RESID 52 (R): CA 53.220 53.220 53.660 -0.440 RESID 52 (R): CB 34.560 34.560 33.251 1.309 RESID 52 (R): H 8.740 8.740 8.645 0.095 RESID 53 (K): N 118.467 118.467 127.438 -8.971 RESID 53 (K): HA 5.160 5.160 4.851 0.309 RESID 53 (K): C 176.879 176.879 176.862 0.017 RESID 53 (K): CA 53.660 53.660 55.772 -2.112 RESID 53 (K): CB 33.800 33.800 31.978 1.822 RESID 53 (K): H 7.912 7.912 8.272 -0.360 RESID 54 (T): N 114.428 114.428 117.225 -2.797 RESID 54 (T): HA 4.703 4.703 4.293 0.410 RESID 54 (T): CA 59.430 59.430 61.403 -1.973 RESID 54 (T): CB 71.730 71.730 69.995 1.735 RESID 54 (T): H 8.753 8.753 8.276 0.477 RESID 56 (A): HA 4.355 4.355 4.338 0.017 RESID 56 (A): C 177.569 177.569 177.874 -0.305 RESID 56 (A): CA 52.030 52.030 51.777 0.253 RESID 56 (A): CB 18.900 18.900 18.543 0.357 RESID 57 (G): N 106.509 106.509 106.787 -0.278 RESID 57 (G): C 174.678 174.678 174.063 0.615 RESID 57 (G): CA 45.600 45.600 45.259 0.341 RESID 57 (G): H 7.961 7.961 7.857 0.104 RESID 58 (K): N 118.787 118.787 118.570 0.217 RESID 58 (K): HA 4.628 4.628 4.631 -0.003 RESID 58 (K): C 174.755 174.755 174.928 -0.173 RESID 58 (K): CA 54.660 54.660 54.112 0.548 RESID 58 (K): CB 33.950 33.950 36.416 -2.466 RESID 58 (K): H 7.064 7.064 7.813 -0.749 RESID 59 (L): N 117.082 117.082 120.091 -3.009 RESID 59 (L): HA 4.780 4.780 4.846 -0.066 RESID 59 (L): C 174.903 174.903 176.056 -1.153 RESID 59 (L): CA 53.120 53.120 53.766 -0.646 RESID 59 (L): CB 44.090 44.090 43.502 0.588 RESID 59 (L): H 6.661 6.661 8.341 -1.680 RESID 60 (L): N 121.360 121.360 126.567 -5.207 RESID 60 (L): HA 4.355 4.355 4.675 -0.320 RESID 60 (L): C 174.005 174.005 174.568 -0.563 RESID 60 (L): CA 53.830 53.830 54.085 -0.255 RESID 60 (L): CB 47.040 47.040 44.717 2.323 RESID 60 (L): H 8.457 8.457 8.672 -0.215 RESID 61 (L): N 127.886 127.886 129.465 -1.579 RESID 61 (L): HA 5.446 5.446 4.675 0.771 RESID 61 (L): C 175.910 175.910 176.560 -0.650 RESID 61 (L): CA 53.280 53.280 53.831 -0.551 RESID 61 (L): CB 45.970 45.970 41.340 4.630 RESID 61 (L): H 8.556 8.556 8.773 -0.217 RESID 62 (T): N 120.607 120.607 120.538 0.069 RESID 62 (T): HA 4.749 4.749 4.695 0.054 RESID 62 (T): C 171.903 171.903 173.668 -1.765 RESID 62 (T): CA 60.240 60.240 60.575 -0.335 RESID 62 (T): CB 71.970 71.970 71.234 0.736 RESID 62 (T): H 9.281 9.281 8.845 0.436 N HA C CA CB H RESID 4 (M): -2.403 -0.156 0.712 0.500 0.394 0.239 RESID 5 (D): -6.996 -0.069 0.185 0.684 1.018 -0.173 RESID 6 (N): -3.172 -0.055 -0.062 0.357 -0.884 0.479 RESID 7 (T): -1.985 -0.110 -0.188 -0.624 0.158 -0.147 RESID 8 (E): -1.803 0.035 -0.419 -0.001 0.061 -0.156 RESID 9 (L): -2.460 0.135 ----- -0.312 0.338 -0.193 RESID 10 (P): ----- 0.020 0.364 -0.246 -0.325 ----- RESID 11 (H): -2.260 0.323 ----- -1.522 -0.398 0.099 RESID 12 (P): ----- -0.043 0.318 -0.001 0.014 ----- RESID 13 (K): -3.861 0.016 0.252 0.066 0.550 0.011 RESID 14 (E): -1.311 -0.230 -0.018 0.824 -0.407 0.091 RESID 15 (I): -3.338 -0.191 0.212 -0.143 0.680 -0.417 RESID 16 (D): -3.267 -0.177 1.062 0.321 -1.557 -0.174 RESID 17 (N): -3.483 -0.192 -0.098 0.271 0.167 -0.275 RESID 18 (E): -2.039 -0.214 0.206 0.407 0.041 -0.396 RESID 19 (T): 0.779 -0.053 -0.586 -0.235 0.047 0.453 RESID 20 (L): 1.782 -0.122 -0.583 0.011 -0.086 -0.106 RESID 21 (L): 0.884 -0.196 ----- -0.286 -0.068 -0.050 RESID 22 (P): ----- -0.300 -0.489 0.476 -0.416 ----- RESID 23 (A): -0.402 0.009 0.851 -0.969 -0.129 -0.246 RESID 24 (A): 2.126 -0.309 1.303 0.174 -0.526 0.312 RESID 25 (E): 2.186 -0.250 0.332 1.144 0.676 -0.052 RESID 26 (R): 0.975 0.034 -0.849 0.375 1.629 0.613 RESID 27 (R): -3.830 0.888 -0.995 -2.046 5.042 -0.094 RESID 28 (V): 1.766 -0.124 -0.624 1.070 -0.511 0.640 RESID 29 (N): 6.035 0.247 0.739 0.354 0.845 0.415 RESID 30 (S): 7.551 -0.322 -0.708 0.318 -1.678 0.810 RESID 31 (Q): 1.997 -0.137 0.567 0.651 -0.602 0.936 RESID 32 (A): -1.725 -0.337 -0.309 1.972 0.196 -0.222 RESID 33 (L): 1.329 0.187 -0.134 -0.898 2.663 -0.099 RESID 34 (L): -0.171 -0.851 -0.390 1.098 -1.171 0.353 RESID 35 (G): -3.593 ----- ----- -0.816 ----- -0.545 RESID 36 (P): ----- -0.121 0.636 0.557 -0.403 ----- RESID 37 (D): -4.161 -0.045 0.035 -2.434 -1.152 0.747 RESID 38 (G): 1.249 ----- -0.673 1.083 ----- -0.169 RESID 39 (K): -4.811 0.017 0.305 0.227 2.684 -0.359 RESID 40 (V): 2.916 -0.235 -2.009 1.474 -0.616 0.435 RESID 41 (I): 7.186 0.497 0.047 -0.879 1.124 0.018 RESID 42 (I): -2.311 0.533 0.359 -1.308 1.863 0.767 RESID 43 (D): -0.668 -0.293 1.008 1.334 -0.785 0.222 RESID 44 (H): -0.422 0.354 -0.221 -1.701 1.889 0.837 RESID 45 (N): -0.168 -0.139 -0.486 -0.336 -0.418 0.013 RESID 46 (G): 2.400 ----- -0.265 0.425 ----- 0.260 RESID 47 (Q): -0.913 0.038 -0.481 -1.469 1.236 0.086 RESID 48 (E): 0.106 -0.577 0.436 1.738 -0.300 -0.172 RESID 49 (Y): 6.261 -0.039 0.204 1.167 1.184 0.789 RESID 50 (L): -3.357 0.038 -0.520 -0.508 1.520 0.464 RESID 51 (L): 0.336 0.043 -0.076 0.004 -1.016 0.035 RESID 52 (R): -1.776 0.041 -1.685 -0.440 1.309 0.095 RESID 53 (K): -8.971 0.309 0.017 -2.112 1.822 -0.360 RESID 54 (T): -2.797 0.410 ----- -1.973 1.735 0.477 RESID 56 (A): ----- 0.017 -0.305 0.253 0.357 ----- RESID 57 (G): -0.278 ----- 0.615 0.341 ----- 0.104 RESID 58 (K): 0.217 -0.003 -0.173 0.548 -2.466 -0.749 RESID 59 (L): -3.009 -0.066 -1.153 -0.646 0.588 -1.680 RESID 60 (L): -5.207 -0.320 -0.563 -0.255 2.323 -0.215 RESID 61 (L): -1.579 0.771 -0.650 -0.551 4.630 -0.217 RESID 62 (T): 0.069 0.054 -1.765 -0.335 0.736 0.436 DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 53 Average Difference: 0.762 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 63 Average Difference: -0.022 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.683 ppm Count: 54 Average Difference: 0.123 +/- 0.679 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 59 Average Difference: 0.043 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 55 Average Difference: -0.431 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 53 Average Difference: -0.075 +/- 0.463 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.495 -0.209 RESID 3 (R): C 176.261 176.261 175.291 0.970 RESID 3 (R): CA 56.230 56.230 55.790 0.440 RESID 3 (R): CB 30.760 30.760 30.649 0.111 RESID 4 (M): N 121.127 121.127 119.141 1.986 RESID 4 (M): HA 4.392 4.392 4.755 -0.363 RESID 4 (M): C 175.779 175.779 175.476 0.303 RESID 4 (M): CA 55.440 55.440 54.713 0.727 RESID 4 (M): CB 32.820 32.820 32.245 0.576 RESID 4 (M): H 8.318 8.318 7.767 0.551 RESID 5 (D): N 121.087 121.087 122.934 -1.847 RESID 5 (D): HA 4.522 4.522 4.695 -0.173 RESID 5 (D): C 175.850 175.850 175.882 -0.032 RESID 5 (D): CA 54.220 54.220 54.253 -0.033 RESID 5 (D): CB 41.200 41.200 41.742 -0.542 RESID 5 (D): H 8.247 8.247 8.891 -0.644 RESID 6 (N): N 119.267 119.267 118.691 0.576 RESID 6 (N): HA 4.664 4.664 4.719 -0.055 RESID 6 (N): C 175.478 175.478 175.525 -0.047 RESID 6 (N): CA 53.370 53.370 52.942 0.428 RESID 6 (N): CB 38.520 38.520 38.975 -0.455 RESID 6 (N): H 8.320 8.320 7.736 0.584 RESID 7 (T): N 114.228 114.228 117.686 -3.458 RESID 7 (T): HA 4.179 4.179 4.327 -0.148 RESID 7 (T): C 174.476 174.476 174.322 0.154 RESID 7 (T): CA 62.340 62.340 62.570 -0.230 RESID 7 (T): CB 69.650 69.650 68.162 1.488 RESID 7 (T): H 8.111 8.111 8.366 -0.255 RESID 8 (E): N 122.962 122.962 126.143 -3.181 RESID 8 (E): HA 4.223 4.223 4.307 -0.084 RESID 8 (E): C 176.020 176.020 176.365 -0.345 RESID 8 (E): CA 56.230 56.230 56.511 -0.281 RESID 8 (E): CB 30.260 30.260 30.345 -0.085 RESID 8 (E): H 8.256 8.256 8.214 0.042 RESID 9 (L): N 124.766 124.766 127.234 -2.468 RESID 9 (L): HA 4.483 4.483 4.669 -0.186 RESID 9 (L): CA 53.170 53.170 52.282 0.888 RESID 9 (L): CB 41.590 41.590 41.746 -0.156 RESID 9 (L): H 8.130 8.130 8.382 -0.252 RESID 10 (P): HA 4.292 4.292 4.439 -0.147 RESID 10 (P): C 176.337 176.337 175.674 0.663 RESID 10 (P): CA 62.850 62.850 63.607 -0.757 RESID 10 (P): CB 31.920 31.920 31.994 -0.074 RESID 11 (H): N 120.147 120.147 122.727 -2.580 RESID 11 (H): HA 4.825 4.825 4.865 -0.040 RESID 11 (H): CA 53.430 53.430 53.037 0.393 RESID 11 (H): CB 29.370 29.370 29.862 -0.492 RESID 11 (H): H 8.329 8.329 8.298 0.031 RESID 12 (P): HA 4.327 4.327 4.532 -0.205 RESID 12 (P): C 176.731 176.731 176.236 0.495 RESID 12 (P): CA 63.190 63.190 62.609 0.581 RESID 12 (P): CB 32.110 32.110 32.278 -0.168 RESID 13 (K): N 121.927 121.927 123.042 -1.115 RESID 13 (K): HA 4.201 4.201 4.499 -0.298 RESID 13 (K): C 176.622 176.622 175.696 0.926 RESID 13 (K): CA 56.600 56.600 56.149 0.451 RESID 13 (K): CB 33.020 33.020 34.771 -1.751 RESID 13 (K): H 8.472 8.472 8.382 0.090 RESID 14 (E): N 122.532 122.532 124.010 -1.478 RESID 14 (E): HA 4.205 4.205 4.248 -0.043 RESID 14 (E): C 176.326 176.326 176.659 -0.333 RESID 14 (E): CA 56.570 56.570 56.517 0.053 RESID 14 (E): CB 30.100 30.100 29.632 0.468 RESID 14 (E): H 8.442 8.442 8.684 -0.242 RESID 15 (I): N 121.207 121.207 127.213 -6.006 RESID 15 (I): HA 4.067 4.067 4.013 0.054 RESID 15 (I): C 175.680 175.680 175.650 0.030 RESID 15 (I): CA 60.960 60.960 61.939 -0.979 RESID 15 (I): CB 38.850 38.850 36.974 1.876 RESID 15 (I): H 8.068 8.068 8.503 -0.435 RESID 16 (D): N 124.246 124.246 127.728 -3.482 RESID 16 (D): HA 4.524 4.524 4.719 -0.195 RESID 16 (D): C 175.965 175.965 174.728 1.237 RESID 16 (D): CA 54.550 54.550 54.835 -0.285 RESID 16 (D): CB 40.970 40.970 42.102 -1.132 RESID 16 (D): H 8.284 8.284 8.117 0.167 RESID 17 (N): N 119.667 119.667 125.241 -5.574 RESID 17 (N): HA 4.577 4.577 4.793 -0.216 RESID 17 (N): C 175.417 175.417 175.555 -0.138 RESID 17 (N): CA 53.690 53.690 52.731 0.959 RESID 17 (N): CB 38.800 38.800 38.975 -0.175 RESID 17 (N): H 8.317 8.317 8.757 -0.440 RESID 18 (E): N 120.842 120.842 116.722 4.120 RESID 18 (E): HA 4.197 4.197 3.936 0.261 RESID 18 (E): C 176.704 176.704 175.319 1.385 RESID 18 (E): CA 56.770 56.770 57.026 -0.256 RESID 18 (E): CB 30.100 30.100 27.558 2.542 RESID 18 (E): H 8.407 8.407 8.169 0.238 RESID 19 (T): N 115.248 115.248 113.587 1.661 RESID 19 (T): HA 4.177 4.177 4.228 -0.051 RESID 19 (T): C 174.186 174.186 175.337 -1.151 RESID 19 (T): CA 62.250 62.250 63.321 -1.071 RESID 19 (T): CB 69.650 69.650 69.215 0.436 RESID 19 (T): H 8.074 8.074 7.733 0.341 RESID 20 (L): N 124.826 124.826 125.931 -1.105 RESID 20 (L): HA 4.264 4.264 4.345 -0.081 RESID 20 (L): C 176.698 176.698 177.230 -0.532 RESID 20 (L): CA 54.580 54.580 54.272 0.308 RESID 20 (L): CB 42.110 42.110 42.531 -0.421 RESID 20 (L): H 8.074 8.074 8.217 -0.143 RESID 21 (L): N 124.466 124.466 120.908 3.558 RESID 21 (L): HA 4.512 4.512 4.293 0.219 RESID 21 (L): CA 52.580 52.580 54.260 -1.679 RESID 21 (L): CB 41.860 41.860 40.918 0.942 RESID 21 (L): H 8.088 8.088 8.252 -0.164 RESID 22 (P): HA 4.292 4.292 4.131 0.161 RESID 22 (P): C 176.540 176.540 177.732 -1.192 RESID 22 (P): CA 62.910 62.910 65.554 -2.644 RESID 22 (P): CB 32.130 32.130 32.168 -0.038 RESID 23 (A): N 124.451 124.451 117.450 7.001 RESID 23 (A): HA 4.158 4.158 4.401 -0.243 RESID 23 (A): C 177.005 177.005 175.654 1.351 RESID 23 (A): CA 52.230 52.230 52.667 -0.437 RESID 23 (A): CB 19.310 19.310 19.223 0.087 RESID 23 (A): H 8.314 8.314 7.878 0.436 RESID 24 (A): N 121.792 121.792 121.353 0.439 RESID 24 (A): HA 4.256 4.256 4.632 -0.376 RESID 24 (A): C 177.065 177.065 176.165 0.900 RESID 24 (A): CA 51.850 51.850 51.502 0.348 RESID 24 (A): CB 20.300 20.300 20.984 -0.684 RESID 24 (A): H 7.994 7.994 7.953 0.041 RESID 25 (E): N 120.287 120.287 121.015 -0.728 RESID 25 (E): HA 4.126 4.126 4.275 -0.149 RESID 25 (E): C 176.233 176.233 176.234 -0.001 RESID 25 (E): CA 56.810 56.810 56.113 0.697 RESID 25 (E): CB 30.240 30.240 29.408 0.832 RESID 25 (E): H 8.404 8.404 8.655 -0.251 RESID 26 (R): N 123.246 123.246 121.648 1.598 RESID 26 (R): HA 4.335 4.335 4.351 -0.016 RESID 26 (R): C 174.514 174.514 175.106 -0.592 RESID 26 (R): CA 56.180 56.180 54.750 1.430 RESID 26 (R): CB 31.340 31.340 29.539 1.801 RESID 26 (R): H 8.598 8.598 7.956 0.642 RESID 27 (R): N 123.563 123.563 126.989 -3.426 RESID 27 (R): HA 5.444 5.444 4.618 0.826 RESID 27 (R): C 175.308 175.308 176.314 -1.006 RESID 27 (R): CA 54.170 54.170 55.794 -1.624 RESID 27 (R): CB 34.500 34.500 29.452 5.048 RESID 27 (R): H 8.230 8.230 8.257 -0.027 RESID 28 (V): N 120.927 120.927 120.023 0.904 RESID 28 (V): HA 4.435 4.435 4.595 -0.160 RESID 28 (V): C 173.178 173.178 175.309 -2.131 RESID 28 (V): CA 59.790 59.790 59.433 0.357 RESID 28 (V): CB 35.510 35.510 35.607 -0.097 RESID 28 (V): H 9.062 9.062 8.513 0.549 RESID 29 (N): N 124.526 124.526 121.093 3.433 RESID 29 (N): HA 5.153 5.153 4.759 0.394 RESID 29 (N): C 177.848 177.848 177.469 0.379 RESID 29 (N): CA 53.160 53.160 54.784 -1.624 RESID 29 (N): CB 40.090 40.090 38.847 1.242 RESID 29 (N): H 8.779 8.779 8.649 0.130 RESID 30 (S): N 123.081 123.081 116.953 6.128 RESID 30 (S): HA 3.730 3.730 4.089 -0.359 RESID 30 (S): C 175.833 175.833 176.279 -0.446 RESID 30 (S): CA 62.010 62.010 62.002 0.008 RESID 30 (S): CB 60.920 60.920 62.843 -1.923 RESID 30 (S): H 9.338 9.338 8.606 0.732 RESID 31 (Q): N 122.307 122.307 120.125 2.182 RESID 31 (Q): HA 4.033 4.033 4.189 -0.156 RESID 31 (Q): C 177.569 177.569 176.581 0.988 RESID 31 (Q): CA 58.750 58.750 58.014 0.736 RESID 31 (Q): CB 27.810 27.810 28.034 -0.224 RESID 31 (Q): H 8.938 8.938 8.535 0.403 RESID 32 (A): N 119.987 119.987 121.660 -1.673 RESID 32 (A): HA 4.228 4.228 4.623 -0.395 RESID 32 (A): C 177.908 177.908 178.121 -0.213 RESID 32 (A): CA 53.010 53.010 50.939 2.071 RESID 32 (A): CB 18.890 18.890 18.925 -0.035 RESID 32 (A): H 7.477 7.477 7.721 -0.244 RESID 33 (L): N 117.867 117.867 117.272 0.595 RESID 33 (L): HA 4.122 4.122 3.958 0.164 RESID 33 (L): C 176.348 176.348 176.508 -0.160 RESID 33 (L): CA 56.280 56.280 57.163 -0.883 RESID 33 (L): CB 44.670 44.670 42.018 2.652 RESID 33 (L): H 7.269 7.269 7.445 -0.176 RESID 34 (L): N 114.642 114.642 115.026 -0.384 RESID 34 (L): HA 3.700 3.700 4.569 -0.869 RESID 34 (L): C 177.870 177.870 178.249 -0.379 RESID 34 (L): CA 55.400 55.400 54.337 1.062 RESID 34 (L): CB 42.350 42.350 43.627 -1.277 RESID 34 (L): H 7.915 7.915 7.617 0.298 RESID 35 (G): N 104.529 104.529 107.714 -3.185 RESID 35 (G): CA 44.610 44.610 45.347 -0.737 RESID 35 (G): H 7.650 7.650 8.151 -0.501 RESID 36 (P): HA 4.323 4.323 4.440 -0.117 RESID 36 (P): C 177.043 177.043 176.498 0.545 RESID 36 (P): CA 64.680 64.680 64.433 0.247 RESID 36 (P): CB 31.560 31.560 32.061 -0.501 RESID 37 (D): N 115.648 115.648 119.257 -3.609 RESID 37 (D): HA 4.496 4.496 4.642 -0.146 RESID 37 (D): C 177.279 177.279 176.973 0.306 RESID 37 (D): CA 53.210 53.210 55.141 -1.931 RESID 37 (D): CB 40.190 40.190 41.632 -1.442 RESID 37 (D): H 8.500 8.500 7.796 0.704 RESID 38 (G): N 107.249 107.249 106.466 0.783 RESID 38 (G): C 172.445 172.445 173.781 -1.336 RESID 38 (G): CA 47.120 47.120 46.171 0.949 RESID 38 (G): H 8.084 8.084 8.334 -0.250 RESID 39 (K): N 115.188 115.188 119.441 -4.253 RESID 39 (K): HA 5.389 5.389 5.115 0.274 RESID 39 (K): C 175.182 175.182 175.309 -0.127 RESID 39 (K): CA 54.910 54.910 54.579 0.331 RESID 39 (K): CB 36.880 36.880 31.930 4.950 RESID 39 (K): H 7.244 7.244 7.727 -0.483 RESID 40 (V): N 120.767 120.767 114.164 6.603 RESID 40 (V): HA 4.362 4.362 4.649 -0.287 RESID 40 (V): C 171.344 171.344 174.136 -2.792 RESID 40 (V): CA 61.340 61.340 58.716 2.624 RESID 40 (V): CB 35.130 35.130 35.664 -0.534 RESID 40 (V): H 8.914 8.914 8.147 0.767 RESID 41 (I): N 127.866 127.866 121.096 6.770 RESID 41 (I): HA 4.729 4.729 4.322 0.407 RESID 41 (I): C 175.237 175.237 175.935 -0.698 RESID 41 (I): CA 59.910 59.910 60.914 -1.004 RESID 41 (I): CB 39.200 39.200 38.112 1.088 RESID 41 (I): H 8.114 8.114 8.173 -0.059 RESID 42 (I): N 126.986 126.986 128.688 -1.702 RESID 42 (I): HA 4.800 4.800 4.017 0.783 RESID 42 (I): C 175.187 175.187 175.192 -0.005 RESID 42 (I): CA 58.830 58.830 61.858 -3.028 RESID 42 (I): CB 39.810 39.810 37.087 2.723 RESID 42 (I): H 9.249 9.249 8.606 0.643 RESID 43 (D): N 127.951 127.951 129.387 -1.436 RESID 43 (D): HA 4.971 4.971 4.573 0.398 RESID 43 (D): C 175.505 175.505 174.432 1.073 RESID 43 (D): CA 53.970 53.970 53.875 0.095 RESID 43 (D): CB 42.210 42.210 42.284 -0.074 RESID 43 (D): H 8.800 8.800 8.696 0.104 RESID 44 (H): N 126.451 126.451 127.472 -1.021 RESID 44 (H): HA 5.196 5.196 4.879 0.317 RESID 44 (H): C 174.492 174.492 174.291 0.201 RESID 44 (H): CA 54.660 54.660 56.227 -1.567 RESID 44 (H): CB 33.900 33.900 30.952 2.948 RESID 44 (H): H 9.194 9.194 8.107 1.087 RESID 45 (N): N 126.311 126.311 126.539 -0.228 RESID 45 (N): HA 4.140 4.140 4.320 -0.180 RESID 45 (N): C 174.892 174.892 175.137 -0.245 RESID 45 (N): CA 53.660 53.660 53.775 -0.115 RESID 45 (N): CB 37.190 37.190 37.471 -0.282 RESID 45 (N): H 9.057 9.057 9.054 0.003 RESID 46 (G): N 105.469 105.469 102.886 2.583 RESID 46 (G): C 173.945 173.945 174.476 -0.531 RESID 46 (G): CA 45.440 45.440 45.276 0.164 RESID 46 (G): H 8.686 8.686 8.600 0.086 RESID 47 (Q): N 120.007 120.007 123.131 -3.124 RESID 47 (Q): HA 4.469 4.469 4.246 0.223 RESID 47 (Q): C 174.656 174.656 174.740 -0.084 RESID 47 (Q): CA 54.150 54.150 55.170 -1.020 RESID 47 (Q): CB 31.070 31.070 28.764 2.306 RESID 47 (Q): H 7.841 7.841 7.753 0.088 RESID 48 (E): N 123.081 123.081 123.728 -0.647 RESID 48 (E): HA 4.739 4.739 4.899 -0.160 RESID 48 (E): C 175.877 175.877 175.403 0.474 RESID 48 (E): CA 56.170 56.170 54.316 1.853 RESID 48 (E): CB 30.730 30.730 31.732 -1.002 RESID 48 (E): H 8.505 8.505 8.287 0.218 RESID 49 (Y): N 124.226 124.226 118.412 5.814 RESID 49 (Y): HA 4.760 4.760 4.803 -0.043 RESID 49 (Y): C 174.098 174.098 174.290 -0.192 RESID 49 (Y): CA 56.860 56.860 55.626 1.234 RESID 49 (Y): CB 41.520 41.520 40.340 1.180 RESID 49 (Y): H 9.086 9.086 8.224 0.862 RESID 50 (L): N 123.506 123.506 124.384 -0.878 RESID 50 (L): HA 4.841 4.841 4.476 0.365 RESID 50 (L): C 174.459 174.459 174.690 -0.231 RESID 50 (L): CA 53.840 53.840 54.944 -1.105 RESID 50 (L): CB 43.930 43.930 42.818 1.112 RESID 50 (L): H 9.147 9.147 8.681 0.466 RESID 51 (L): N 129.785 129.785 129.358 0.427 RESID 51 (L): HA 5.233 5.233 5.210 0.023 RESID 51 (L): C 174.246 174.246 174.193 0.053 RESID 51 (L): CA 52.940 52.940 53.063 -0.123 RESID 51 (L): CB 43.890 43.890 44.999 -1.109 RESID 51 (L): H 8.803 8.803 8.806 -0.003 RESID 52 (R): N 121.867 121.867 124.201 -2.334 RESID 52 (R): HA 5.292 5.292 5.198 0.094 RESID 52 (R): C 173.561 173.561 175.472 -1.911 RESID 52 (R): CA 53.220 53.220 53.443 -0.223 RESID 52 (R): CB 34.560 34.560 33.216 1.344 RESID 52 (R): H 8.740 8.740 8.660 0.080 RESID 53 (K): N 118.467 118.467 127.511 -9.044 RESID 53 (K): HA 5.160 5.160 4.623 0.537 RESID 53 (K): C 176.879 176.879 176.832 0.047 RESID 53 (K): CA 53.660 53.660 56.372 -2.712 RESID 53 (K): CB 33.800 33.800 31.790 2.010 RESID 53 (K): H 7.912 7.912 8.261 -0.349 RESID 54 (T): N 114.428 114.428 118.052 -3.624 RESID 54 (T): HA 4.703 4.703 4.296 0.407 RESID 54 (T): CA 59.430 59.430 62.469 -3.039 RESID 54 (T): CB 71.730 71.730 70.123 1.607 RESID 54 (T): H 8.753 8.753 8.267 0.486 RESID 56 (A): HA 4.355 4.355 4.270 0.085 RESID 56 (A): C 177.569 177.569 177.528 0.041 RESID 56 (A): CA 52.030 52.030 52.547 -0.517 RESID 56 (A): CB 18.900 18.900 18.817 0.083 RESID 57 (G): N 106.509 106.509 105.068 1.441 RESID 57 (G): C 174.678 174.678 173.687 0.991 RESID 57 (G): CA 45.600 45.600 44.676 0.924 RESID 57 (G): H 7.961 7.961 7.787 0.174 RESID 58 (K): N 118.787 118.787 118.631 0.156 RESID 58 (K): HA 4.628 4.628 4.649 -0.021 RESID 58 (K): C 174.755 174.755 174.844 -0.089 RESID 58 (K): CA 54.660 54.660 54.181 0.479 RESID 58 (K): CB 33.950 33.950 36.585 -2.635 RESID 58 (K): H 7.064 7.064 7.846 -0.782 RESID 59 (L): N 117.082 117.082 119.925 -2.843 RESID 59 (L): HA 4.780 4.780 4.883 -0.103 RESID 59 (L): C 174.903 174.903 176.133 -1.230 RESID 59 (L): CA 53.120 53.120 53.677 -0.557 RESID 59 (L): CB 44.090 44.090 43.465 0.625 RESID 59 (L): H 6.661 6.661 8.331 -1.670 RESID 60 (L): N 121.360 121.360 126.495 -5.135 RESID 60 (L): HA 4.355 4.355 4.675 -0.320 RESID 60 (L): C 174.005 174.005 174.552 -0.547 RESID 60 (L): CA 53.830 53.830 53.880 -0.050 RESID 60 (L): CB 47.040 47.040 44.087 2.953 RESID 60 (L): H 8.457 8.457 8.659 -0.202 RESID 61 (L): N 127.886 127.886 129.556 -1.670 RESID 61 (L): HA 5.446 5.446 5.238 0.208 RESID 61 (L): C 175.910 175.910 176.594 -0.684 RESID 61 (L): CA 53.280 53.280 53.939 -0.659 RESID 61 (L): CB 45.970 45.970 42.548 3.422 RESID 61 (L): H 8.556 8.556 8.712 -0.156 RESID 62 (T): N 120.607 120.607 119.499 1.108 RESID 62 (T): HA 4.749 4.749 4.650 0.099 RESID 62 (T): C 171.903 171.903 174.269 -2.366 RESID 62 (T): CA 60.240 60.240 60.774 -0.534 RESID 62 (T): CB 71.970 71.970 71.099 0.871 RESID 62 (T): H 9.281 9.281 9.073 0.208 N HA C CA CB H RESID 4 (M): 1.986 -0.363 0.303 0.727 0.576 0.551 RESID 5 (D): -1.847 -0.173 -0.032 -0.033 -0.542 -0.644 RESID 6 (N): 0.576 -0.055 -0.047 0.428 -0.455 0.584 RESID 7 (T): -3.458 -0.148 0.154 -0.230 1.488 -0.255 RESID 8 (E): -3.181 -0.084 -0.345 -0.281 -0.085 0.042 RESID 9 (L): -2.468 -0.186 ----- 0.888 -0.156 -0.252 RESID 10 (P): ----- -0.147 0.663 -0.757 -0.074 ----- RESID 11 (H): -2.580 -0.040 ----- 0.393 -0.492 0.031 RESID 12 (P): ----- -0.205 0.495 0.581 -0.168 ----- RESID 13 (K): -1.115 -0.298 0.926 0.451 -1.751 0.090 RESID 14 (E): -1.478 -0.043 -0.333 0.053 0.468 -0.242 RESID 15 (I): -6.006 0.054 0.030 -0.979 1.876 -0.435 RESID 16 (D): -3.482 -0.195 1.237 -0.285 -1.132 0.167 RESID 17 (N): -5.574 -0.216 -0.138 0.959 -0.175 -0.440 RESID 18 (E): 4.120 0.261 1.385 -0.256 2.542 0.238 RESID 19 (T): 1.661 -0.051 -1.151 -1.071 0.436 0.341 RESID 20 (L): -1.105 -0.081 -0.532 0.308 -0.421 -0.143 RESID 21 (L): 3.558 0.219 ----- -1.679 0.942 -0.164 RESID 22 (P): ----- 0.161 -1.192 -2.644 -0.038 ----- RESID 23 (A): 7.001 -0.243 1.351 -0.437 0.087 0.436 RESID 24 (A): 0.439 -0.376 0.900 0.348 -0.684 0.041 RESID 25 (E): -0.728 -0.149 -0.001 0.697 0.832 -0.251 RESID 26 (R): 1.598 -0.016 -0.592 1.430 1.801 0.642 RESID 27 (R): -3.426 0.826 -1.006 -1.624 5.048 -0.027 RESID 28 (V): 0.904 -0.160 -2.131 0.357 -0.097 0.549 RESID 29 (N): 3.433 0.394 0.379 -1.624 1.242 0.130 RESID 30 (S): 6.128 -0.359 -0.446 0.008 -1.923 0.732 RESID 31 (Q): 2.182 -0.156 0.988 0.736 -0.224 0.403 RESID 32 (A): -1.673 -0.395 -0.213 2.071 -0.035 -0.244 RESID 33 (L): 0.595 0.164 -0.160 -0.883 2.652 -0.176 RESID 34 (L): -0.384 -0.869 -0.379 1.062 -1.277 0.298 RESID 35 (G): -3.185 ----- ----- -0.737 ----- -0.501 RESID 36 (P): ----- -0.117 0.545 0.247 -0.501 ----- RESID 37 (D): -3.609 -0.146 0.306 -1.931 -1.442 0.704 RESID 38 (G): 0.783 ----- -1.336 0.949 ----- -0.250 RESID 39 (K): -4.253 0.274 -0.127 0.331 4.950 -0.483 RESID 40 (V): 6.603 -0.287 -2.792 2.624 -0.534 0.767 RESID 41 (I): 6.770 0.407 -0.698 -1.004 1.088 -0.059 RESID 42 (I): -1.702 0.783 -0.005 -3.028 2.723 0.643 RESID 43 (D): -1.436 0.398 1.073 0.095 -0.074 0.104 RESID 44 (H): -1.021 0.317 0.201 -1.567 2.948 1.087 RESID 45 (N): -0.228 -0.180 -0.245 -0.115 -0.282 0.003 RESID 46 (G): 2.583 ----- -0.531 0.164 ----- 0.086 RESID 47 (Q): -3.124 0.223 -0.084 -1.020 2.306 0.088 RESID 48 (E): -0.647 -0.160 0.474 1.853 -1.002 0.218 RESID 49 (Y): 5.814 -0.043 -0.192 1.234 1.180 0.862 RESID 50 (L): -0.878 0.365 -0.231 -1.105 1.112 0.466 RESID 51 (L): 0.427 0.023 0.053 -0.123 -1.109 -0.003 RESID 52 (R): -2.334 0.094 -1.911 -0.223 1.344 0.080 RESID 53 (K): -9.044 0.537 0.047 -2.712 2.010 -0.349 RESID 54 (T): -3.624 0.407 ----- -3.039 1.607 0.486 RESID 56 (A): ----- 0.085 0.041 -0.517 0.083 ----- RESID 57 (G): 1.441 ----- 0.991 0.924 ----- 0.174 RESID 58 (K): 0.156 -0.021 -0.089 0.479 -2.635 -0.782 RESID 59 (L): -2.843 -0.103 -1.230 -0.557 0.625 -1.670 RESID 60 (L): -5.135 -0.320 -0.547 -0.050 2.953 -0.202 RESID 61 (L): -1.670 0.208 -0.684 -0.659 3.422 -0.156 RESID 62 (T): 1.108 0.099 -2.366 -0.534 0.871 0.208 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 53 Average Difference: 0.441 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 63 Average Difference: -0.041 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 54 Average Difference: 0.153 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 59 Average Difference: 0.184 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.677 ppm Count: 55 Average Difference: -0.582 +/- 1.587 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 53 Average Difference: -0.066 +/- 0.474 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.591 -0.305 RESID 3 (R): C 176.261 176.261 175.158 1.103 RESID 3 (R): CA 56.230 56.230 55.343 0.887 RESID 3 (R): CB 30.760 30.760 30.093 0.667 RESID 4 (M): N 121.127 121.127 122.214 -1.087 RESID 4 (M): HA 4.392 4.392 4.728 -0.336 RESID 4 (M): C 175.779 175.779 175.672 0.107 RESID 4 (M): CA 55.440 55.440 54.698 0.742 RESID 4 (M): CB 32.820 32.820 32.627 0.193 RESID 4 (M): H 8.318 8.318 8.387 -0.069 RESID 5 (D): N 121.087 121.087 124.940 -3.853 RESID 5 (D): HA 4.522 4.522 4.637 -0.115 RESID 5 (D): C 175.850 175.850 175.666 0.184 RESID 5 (D): CA 54.220 54.220 53.626 0.595 RESID 5 (D): CB 41.200 41.200 40.670 0.530 RESID 5 (D): H 8.247 8.247 8.624 -0.377 RESID 6 (N): N 119.267 119.267 122.081 -2.814 RESID 6 (N): HA 4.664 4.664 4.673 -0.010 RESID 6 (N): C 175.478 175.478 174.592 0.886 RESID 6 (N): CA 53.370 53.370 54.015 -0.645 RESID 6 (N): CB 38.520 38.520 38.995 -0.475 RESID 6 (N): H 8.320 8.320 8.764 -0.444 RESID 7 (T): N 114.228 114.228 115.013 -0.785 RESID 7 (T): HA 4.179 4.179 4.568 -0.389 RESID 7 (T): C 174.476 174.476 172.881 1.595 RESID 7 (T): CA 62.340 62.340 61.751 0.590 RESID 7 (T): CB 69.650 69.650 69.822 -0.172 RESID 7 (T): H 8.111 8.111 8.265 -0.154 RESID 8 (E): N 122.962 122.962 124.136 -1.174 RESID 8 (E): HA 4.223 4.223 4.626 -0.403 RESID 8 (E): C 176.020 176.020 175.866 0.154 RESID 8 (E): CA 56.230 56.230 55.461 0.769 RESID 8 (E): CB 30.260 30.260 30.326 -0.066 RESID 8 (E): H 8.256 8.256 8.513 -0.257 RESID 9 (L): N 124.766 124.766 119.274 5.492 RESID 9 (L): HA 4.483 4.483 4.729 -0.246 RESID 9 (L): CA 53.170 53.170 52.888 0.282 RESID 9 (L): CB 41.590 41.590 41.696 -0.106 RESID 9 (L): H 8.130 8.130 8.221 -0.091 RESID 10 (P): HA 4.292 4.292 4.374 -0.082 RESID 10 (P): C 176.337 176.337 175.546 0.791 RESID 10 (P): CA 62.850 62.850 63.068 -0.218 RESID 10 (P): CB 31.920 31.920 32.074 -0.154 RESID 11 (H): N 120.147 120.147 121.727 -1.580 RESID 11 (H): HA 4.825 4.825 4.760 0.065 RESID 11 (H): CA 53.430 53.430 53.893 -0.463 RESID 11 (H): CB 29.370 29.370 29.593 -0.223 RESID 11 (H): H 8.329 8.329 8.176 0.153 RESID 12 (P): HA 4.327 4.327 4.337 -0.010 RESID 12 (P): C 176.731 176.731 176.216 0.515 RESID 12 (P): CA 63.190 63.190 63.055 0.135 RESID 12 (P): CB 32.110 32.110 32.353 -0.243 RESID 13 (K): N 121.927 121.927 121.760 0.167 RESID 13 (K): HA 4.201 4.201 4.271 -0.070 RESID 13 (K): C 176.622 176.622 176.657 -0.035 RESID 13 (K): CA 56.600 56.600 55.767 0.832 RESID 13 (K): CB 33.020 33.020 33.431 -0.411 RESID 13 (K): H 8.472 8.472 8.143 0.329 RESID 14 (E): N 122.532 122.532 121.744 0.788 RESID 14 (E): HA 4.205 4.205 4.318 -0.113 RESID 14 (E): C 176.326 176.326 175.575 0.751 RESID 14 (E): CA 56.570 56.570 56.070 0.500 RESID 14 (E): CB 30.100 30.100 29.957 0.143 RESID 14 (E): H 8.442 8.442 8.512 -0.070 RESID 15 (I): N 121.207 121.207 123.378 -2.171 RESID 15 (I): HA 4.067 4.067 4.327 -0.260 RESID 15 (I): C 175.680 175.680 175.515 0.165 RESID 15 (I): CA 60.960 60.960 61.146 -0.186 RESID 15 (I): CB 38.850 38.850 38.547 0.303 RESID 15 (I): H 8.068 8.068 8.330 -0.262 RESID 16 (D): N 124.246 124.246 127.130 -2.884 RESID 16 (D): HA 4.524 4.524 4.852 -0.328 RESID 16 (D): C 175.965 175.965 175.577 0.388 RESID 16 (D): CA 54.550 54.550 54.114 0.436 RESID 16 (D): CB 40.970 40.970 41.696 -0.726 RESID 16 (D): H 8.284 8.284 8.573 -0.289 RESID 17 (N): N 119.667 119.667 119.459 0.208 RESID 17 (N): HA 4.577 4.577 4.765 -0.188 RESID 17 (N): C 175.417 175.417 175.059 0.358 RESID 17 (N): CA 53.690 53.690 53.197 0.493 RESID 17 (N): CB 38.800 38.800 38.068 0.732 RESID 17 (N): H 8.317 8.317 8.505 -0.188 RESID 18 (E): N 120.842 120.842 123.407 -2.565 RESID 18 (E): HA 4.197 4.197 4.527 -0.330 RESID 18 (E): C 176.704 176.704 175.897 0.807 RESID 18 (E): CA 56.770 56.770 55.850 0.920 RESID 18 (E): CB 30.100 30.100 30.656 -0.556 RESID 18 (E): H 8.407 8.407 8.551 -0.144 RESID 19 (T): N 115.248 115.248 114.656 0.592 RESID 19 (T): HA 4.177 4.177 4.291 -0.114 RESID 19 (T): C 174.186 174.186 174.755 -0.569 RESID 19 (T): CA 62.250 62.250 63.172 -0.922 RESID 19 (T): CB 69.650 69.650 68.400 1.250 RESID 19 (T): H 8.074 8.074 8.084 -0.010 RESID 20 (L): N 124.826 124.826 127.126 -2.300 RESID 20 (L): HA 4.264 4.264 4.661 -0.397 RESID 20 (L): C 176.698 176.698 177.068 -0.370 RESID 20 (L): CA 54.580 54.580 53.880 0.700 RESID 20 (L): CB 42.110 42.110 42.966 -0.856 RESID 20 (L): H 8.074 8.074 8.601 -0.527 RESID 21 (L): N 124.466 124.466 121.811 2.655 RESID 21 (L): HA 4.512 4.512 4.819 -0.307 RESID 21 (L): CA 52.580 52.580 52.419 0.162 RESID 21 (L): CB 41.860 41.860 42.443 -0.583 RESID 21 (L): H 8.088 8.088 8.281 -0.193 RESID 22 (P): HA 4.292 4.292 4.528 -0.236 RESID 22 (P): C 176.540 176.540 177.102 -0.562 RESID 22 (P): CA 62.910 62.910 62.756 0.154 RESID 22 (P): CB 32.130 32.130 32.102 0.028 RESID 23 (A): N 124.451 124.451 124.526 -0.075 RESID 23 (A): HA 4.158 4.158 4.024 0.134 RESID 23 (A): C 177.005 177.005 176.312 0.693 RESID 23 (A): CA 52.230 52.230 54.244 -2.014 RESID 23 (A): CB 19.310 19.310 19.185 0.125 RESID 23 (A): H 8.314 8.314 8.659 -0.345 RESID 24 (A): N 121.792 121.792 120.473 1.319 RESID 24 (A): HA 4.256 4.256 4.448 -0.192 RESID 24 (A): C 177.065 177.065 175.331 1.734 RESID 24 (A): CA 51.850 51.850 51.500 0.350 RESID 24 (A): CB 20.300 20.300 19.815 0.485 RESID 24 (A): H 7.994 7.994 7.734 0.260 RESID 25 (E): N 120.287 120.287 123.264 -2.977 RESID 25 (E): HA 4.126 4.126 4.260 -0.134 RESID 25 (E): C 176.233 176.233 175.449 0.784 RESID 25 (E): CA 56.810 56.810 56.330 0.480 RESID 25 (E): CB 30.240 30.240 29.166 1.074 RESID 25 (E): H 8.404 8.404 8.723 -0.319 RESID 26 (R): N 123.246 123.246 126.352 -3.106 RESID 26 (R): HA 4.335 4.335 4.491 -0.156 RESID 26 (R): C 174.514 174.514 174.778 -0.264 RESID 26 (R): CA 56.180 56.180 55.792 0.388 RESID 26 (R): CB 31.340 31.340 32.175 -0.835 RESID 26 (R): H 8.598 8.598 7.985 0.613 RESID 27 (R): N 123.563 123.563 125.964 -2.401 RESID 27 (R): HA 5.444 5.444 4.438 1.006 RESID 27 (R): C 175.308 175.308 176.338 -1.030 RESID 27 (R): CA 54.170 54.170 56.265 -2.095 RESID 27 (R): CB 34.500 34.500 28.795 5.705 RESID 27 (R): H 8.230 8.230 8.619 -0.389 RESID 28 (V): N 120.927 120.927 120.535 0.392 RESID 28 (V): HA 4.435 4.435 4.521 -0.086 RESID 28 (V): C 173.178 173.178 175.288 -2.110 RESID 28 (V): CA 59.790 59.790 59.335 0.455 RESID 28 (V): CB 35.510 35.510 34.351 1.159 RESID 28 (V): H 9.062 9.062 8.194 0.868 RESID 29 (N): N 124.526 124.526 119.327 5.199 RESID 29 (N): HA 5.153 5.153 4.606 0.547 RESID 29 (N): C 177.848 177.848 177.378 0.470 RESID 29 (N): CA 53.160 53.160 54.233 -1.073 RESID 29 (N): CB 40.090 40.090 38.487 1.603 RESID 29 (N): H 8.779 8.779 8.560 0.219 RESID 30 (S): N 123.081 123.081 117.851 5.230 RESID 30 (S): HA 3.730 3.730 4.167 -0.437 RESID 30 (S): C 175.833 175.833 176.194 -0.361 RESID 30 (S): CA 62.010 62.010 61.290 0.720 RESID 30 (S): CB 60.920 60.920 62.947 -2.027 RESID 30 (S): H 9.338 9.338 8.456 0.882 RESID 31 (Q): N 122.307 122.307 120.196 2.111 RESID 31 (Q): HA 4.033 4.033 4.159 -0.126 RESID 31 (Q): C 177.569 177.569 176.630 0.939 RESID 31 (Q): CA 58.750 58.750 57.981 0.769 RESID 31 (Q): CB 27.810 27.810 28.261 -0.451 RESID 31 (Q): H 8.938 8.938 8.707 0.231 RESID 32 (A): N 119.987 119.987 120.848 -0.861 RESID 32 (A): HA 4.228 4.228 4.570 -0.342 RESID 32 (A): C 177.908 177.908 178.153 -0.245 RESID 32 (A): CA 53.010 53.010 51.079 1.931 RESID 32 (A): CB 18.890 18.890 18.304 0.586 RESID 32 (A): H 7.477 7.477 7.546 -0.069 RESID 33 (L): N 117.867 117.867 116.822 1.045 RESID 33 (L): HA 4.122 4.122 4.011 0.111 RESID 33 (L): C 176.348 176.348 176.848 -0.500 RESID 33 (L): CA 56.280 56.280 57.270 -0.990 RESID 33 (L): CB 44.670 44.670 41.951 2.719 RESID 33 (L): H 7.269 7.269 7.332 -0.063 RESID 34 (L): N 114.642 114.642 114.829 -0.187 RESID 34 (L): HA 3.700 3.700 4.578 -0.878 RESID 34 (L): C 177.870 177.870 178.242 -0.372 RESID 34 (L): CA 55.400 55.400 54.319 1.081 RESID 34 (L): CB 42.350 42.350 43.771 -1.421 RESID 34 (L): H 7.915 7.915 7.673 0.242 RESID 35 (G): N 104.529 104.529 107.854 -3.325 RESID 35 (G): CA 44.610 44.610 45.408 -0.798 RESID 35 (G): H 7.650 7.650 8.181 -0.531 RESID 36 (P): HA 4.323 4.323 4.507 -0.184 RESID 36 (P): C 177.043 177.043 176.431 0.612 RESID 36 (P): CA 64.680 64.680 64.124 0.556 RESID 36 (P): CB 31.560 31.560 32.057 -0.497 RESID 37 (D): N 115.648 115.648 119.642 -3.994 RESID 37 (D): HA 4.496 4.496 4.683 -0.187 RESID 37 (D): C 177.279 177.279 177.350 -0.071 RESID 37 (D): CA 53.210 53.210 54.747 -1.537 RESID 37 (D): CB 40.190 40.190 41.628 -1.438 RESID 37 (D): H 8.500 8.500 7.736 0.764 RESID 38 (G): N 107.249 107.249 107.053 0.196 RESID 38 (G): C 172.445 172.445 173.490 -1.045 RESID 38 (G): CA 47.120 47.120 45.775 1.345 RESID 38 (G): H 8.084 8.084 8.370 -0.286 RESID 39 (K): N 115.188 115.188 118.150 -2.962 RESID 39 (K): HA 5.389 5.389 5.189 0.200 RESID 39 (K): C 175.182 175.182 174.762 0.420 RESID 39 (K): CA 54.910 54.910 55.190 -0.280 RESID 39 (K): CB 36.880 36.880 33.066 3.814 RESID 39 (K): H 7.244 7.244 7.445 -0.201 RESID 40 (V): N 120.767 120.767 114.498 6.269 RESID 40 (V): HA 4.362 4.362 4.897 -0.535 RESID 40 (V): C 171.344 171.344 173.809 -2.465 RESID 40 (V): CA 61.340 61.340 58.520 2.820 RESID 40 (V): CB 35.130 35.130 35.422 -0.292 RESID 40 (V): H 8.914 8.914 8.057 0.857 RESID 41 (I): N 127.866 127.866 119.954 7.912 RESID 41 (I): HA 4.729 4.729 4.521 0.208 RESID 41 (I): C 175.237 175.237 176.231 -0.994 RESID 41 (I): CA 59.910 59.910 60.441 -0.532 RESID 41 (I): CB 39.200 39.200 38.708 0.492 RESID 41 (I): H 8.114 8.114 8.012 0.102 RESID 42 (I): N 126.986 126.986 129.251 -2.265 RESID 42 (I): HA 4.800 4.800 3.988 0.812 RESID 42 (I): C 175.187 175.187 174.528 0.659 RESID 42 (I): CA 58.830 58.830 62.049 -3.219 RESID 42 (I): CB 39.810 39.810 37.920 1.890 RESID 42 (I): H 9.249 9.249 9.003 0.246 RESID 43 (D): N 127.951 127.951 128.338 -0.387 RESID 43 (D): HA 4.971 4.971 4.959 0.012 RESID 43 (D): C 175.505 175.505 174.472 1.033 RESID 43 (D): CA 53.970 53.970 53.108 0.862 RESID 43 (D): CB 42.210 42.210 42.978 -0.768 RESID 43 (D): H 8.800 8.800 8.519 0.281 RESID 44 (H): N 126.451 126.451 126.122 0.329 RESID 44 (H): HA 5.196 5.196 4.854 0.342 RESID 44 (H): C 174.492 174.492 175.062 -0.570 RESID 44 (H): CA 54.660 54.660 55.569 -0.909 RESID 44 (H): CB 33.900 33.900 30.818 3.082 RESID 44 (H): H 9.194 9.194 8.434 0.760 RESID 45 (N): N 126.311 126.311 126.452 -0.141 RESID 45 (N): HA 4.140 4.140 4.363 -0.223 RESID 45 (N): C 174.892 174.892 175.070 -0.178 RESID 45 (N): CA 53.660 53.660 53.575 0.085 RESID 45 (N): CB 37.190 37.190 37.693 -0.503 RESID 45 (N): H 9.057 9.057 9.028 0.029 RESID 46 (G): N 105.469 105.469 103.275 2.194 RESID 46 (G): C 173.945 173.945 174.096 -0.151 RESID 46 (G): CA 45.440 45.440 44.880 0.560 RESID 46 (G): H 8.686 8.686 8.009 0.677 RESID 47 (Q): N 120.007 120.007 122.148 -2.141 RESID 47 (Q): HA 4.469 4.469 4.185 0.284 RESID 47 (Q): C 174.656 174.656 175.024 -0.368 RESID 47 (Q): CA 54.150 54.150 54.555 -0.405 RESID 47 (Q): CB 31.070 31.070 28.277 2.793 RESID 47 (Q): H 7.841 7.841 7.683 0.158 RESID 48 (E): N 123.081 123.081 123.219 -0.138 RESID 48 (E): HA 4.739 4.739 5.377 -0.638 RESID 48 (E): C 175.877 175.877 175.131 0.746 RESID 48 (E): CA 56.170 56.170 53.988 2.182 RESID 48 (E): CB 30.730 30.730 31.641 -0.911 RESID 48 (E): H 8.505 8.505 8.309 0.196 RESID 49 (Y): N 124.226 124.226 119.998 4.228 RESID 49 (Y): HA 4.760 4.760 4.704 0.056 RESID 49 (Y): C 174.098 174.098 174.189 -0.091 RESID 49 (Y): CA 56.860 56.860 56.112 0.748 RESID 49 (Y): CB 41.520 41.520 41.717 -0.197 RESID 49 (Y): H 9.086 9.086 8.566 0.520 RESID 50 (L): N 123.506 123.506 125.621 -2.115 RESID 50 (L): HA 4.841 4.841 4.754 0.087 RESID 50 (L): C 174.459 174.459 175.002 -0.543 RESID 50 (L): CA 53.840 53.840 54.606 -0.766 RESID 50 (L): CB 43.930 43.930 41.968 1.962 RESID 50 (L): H 9.147 9.147 8.653 0.494 RESID 51 (L): N 129.785 129.785 130.083 -0.298 RESID 51 (L): HA 5.233 5.233 5.222 0.011 RESID 51 (L): C 174.246 174.246 174.395 -0.149 RESID 51 (L): CA 52.940 52.940 53.174 -0.234 RESID 51 (L): CB 43.890 43.890 44.632 -0.742 RESID 51 (L): H 8.803 8.803 8.537 0.266 RESID 52 (R): N 121.867 121.867 123.084 -1.217 RESID 52 (R): HA 5.292 5.292 5.218 0.074 RESID 52 (R): C 173.561 173.561 175.289 -1.728 RESID 52 (R): CA 53.220 53.220 53.796 -0.576 RESID 52 (R): CB 34.560 34.560 33.467 1.093 RESID 52 (R): H 8.740 8.740 8.507 0.233 RESID 53 (K): N 118.467 118.467 127.028 -8.561 RESID 53 (K): HA 5.160 5.160 4.708 0.452 RESID 53 (K): C 176.879 176.879 176.797 0.082 RESID 53 (K): CA 53.660 53.660 56.097 -2.437 RESID 53 (K): CB 33.800 33.800 31.861 1.939 RESID 53 (K): H 7.912 7.912 8.434 -0.522 RESID 54 (T): N 114.428 114.428 118.064 -3.636 RESID 54 (T): HA 4.703 4.703 4.289 0.414 RESID 54 (T): CA 59.430 59.430 62.230 -2.800 RESID 54 (T): CB 71.730 71.730 70.560 1.170 RESID 54 (T): H 8.753 8.753 8.325 0.428 RESID 56 (A): HA 4.355 4.355 4.281 0.074 RESID 56 (A): C 177.569 177.569 178.045 -0.476 RESID 56 (A): CA 52.030 52.030 51.985 0.045 RESID 56 (A): CB 18.900 18.900 18.828 0.072 RESID 57 (G): N 106.509 106.509 106.703 -0.194 RESID 57 (G): C 174.678 174.678 174.025 0.653 RESID 57 (G): CA 45.600 45.600 45.182 0.418 RESID 57 (G): H 7.961 7.961 7.903 0.058 RESID 58 (K): N 118.787 118.787 118.599 0.188 RESID 58 (K): HA 4.628 4.628 4.654 -0.026 RESID 58 (K): C 174.755 174.755 174.955 -0.200 RESID 58 (K): CA 54.660 54.660 54.207 0.453 RESID 58 (K): CB 33.950 33.950 36.423 -2.473 RESID 58 (K): H 7.064 7.064 7.839 -0.775 RESID 59 (L): N 117.082 117.082 119.767 -2.685 RESID 59 (L): HA 4.780 4.780 5.111 -0.331 RESID 59 (L): C 174.903 174.903 176.012 -1.109 RESID 59 (L): CA 53.120 53.120 53.430 -0.310 RESID 59 (L): CB 44.090 44.090 44.198 -0.108 RESID 59 (L): H 6.661 6.661 8.286 -1.625 RESID 60 (L): N 121.360 121.360 125.410 -4.050 RESID 60 (L): HA 4.355 4.355 4.639 -0.284 RESID 60 (L): C 174.005 174.005 174.575 -0.570 RESID 60 (L): CA 53.830 53.830 54.334 -0.504 RESID 60 (L): CB 47.040 47.040 44.934 2.107 RESID 60 (L): H 8.457 8.457 8.486 -0.029 RESID 61 (L): N 127.886 127.886 129.671 -1.785 RESID 61 (L): HA 5.446 5.446 4.595 0.851 RESID 61 (L): C 175.910 175.910 176.081 -0.171 RESID 61 (L): CA 53.280 53.280 54.037 -0.757 RESID 61 (L): CB 45.970 45.970 41.129 4.841 RESID 61 (L): H 8.556 8.556 8.671 -0.115 RESID 62 (T): N 120.607 120.607 119.061 1.546 RESID 62 (T): HA 4.749 4.749 4.696 0.053 RESID 62 (T): C 171.903 171.903 173.240 -1.337 RESID 62 (T): CA 60.240 60.240 60.878 -0.638 RESID 62 (T): CB 71.970 71.970 71.421 0.549 RESID 62 (T): H 9.281 9.281 8.849 0.432 N HA C CA CB H RESID 4 (M): -1.087 -0.336 0.107 0.742 0.193 -0.069 RESID 5 (D): -3.853 -0.115 0.184 0.595 0.530 -0.377 RESID 6 (N): -2.814 -0.010 0.886 -0.645 -0.475 -0.444 RESID 7 (T): -0.785 -0.389 1.595 0.590 -0.172 -0.154 RESID 8 (E): -1.174 -0.403 0.154 0.769 -0.066 -0.257 RESID 9 (L): 5.492 -0.246 ----- 0.282 -0.106 -0.091 RESID 10 (P): ----- -0.082 0.791 -0.218 -0.154 ----- RESID 11 (H): -1.580 0.065 ----- -0.463 -0.223 0.153 RESID 12 (P): ----- -0.010 0.515 0.135 -0.243 ----- RESID 13 (K): 0.167 -0.070 -0.035 0.832 -0.411 0.329 RESID 14 (E): 0.788 -0.113 0.751 0.500 0.143 -0.070 RESID 15 (I): -2.171 -0.260 0.165 -0.186 0.303 -0.262 RESID 16 (D): -2.884 -0.328 0.388 0.436 -0.726 -0.289 RESID 17 (N): 0.208 -0.188 0.358 0.493 0.732 -0.188 RESID 18 (E): -2.565 -0.330 0.807 0.920 -0.556 -0.144 RESID 19 (T): 0.592 -0.114 -0.569 -0.922 1.250 -0.010 RESID 20 (L): -2.300 -0.397 -0.370 0.700 -0.856 -0.527 RESID 21 (L): 2.655 -0.307 ----- 0.162 -0.583 -0.193 RESID 22 (P): ----- -0.236 -0.562 0.154 0.028 ----- RESID 23 (A): -0.075 0.134 0.693 -2.014 0.125 -0.345 RESID 24 (A): 1.319 -0.192 1.734 0.350 0.485 0.260 RESID 25 (E): -2.977 -0.134 0.784 0.480 1.074 -0.319 RESID 26 (R): -3.106 -0.156 -0.264 0.388 -0.835 0.613 RESID 27 (R): -2.401 1.006 -1.030 -2.095 5.705 -0.389 RESID 28 (V): 0.392 -0.086 -2.110 0.455 1.159 0.868 RESID 29 (N): 5.199 0.547 0.470 -1.073 1.603 0.219 RESID 30 (S): 5.230 -0.437 -0.361 0.720 -2.027 0.882 RESID 31 (Q): 2.111 -0.126 0.939 0.769 -0.451 0.231 RESID 32 (A): -0.861 -0.342 -0.245 1.931 0.586 -0.069 RESID 33 (L): 1.045 0.111 -0.500 -0.990 2.719 -0.063 RESID 34 (L): -0.187 -0.878 -0.372 1.081 -1.421 0.242 RESID 35 (G): -3.325 ----- ----- -0.798 ----- -0.531 RESID 36 (P): ----- -0.184 0.612 0.556 -0.497 ----- RESID 37 (D): -3.994 -0.187 -0.071 -1.537 -1.438 0.764 RESID 38 (G): 0.196 ----- -1.045 1.345 ----- -0.286 RESID 39 (K): -2.962 0.200 0.420 -0.280 3.814 -0.201 RESID 40 (V): 6.269 -0.535 -2.465 2.820 -0.292 0.857 RESID 41 (I): 7.912 0.208 -0.994 -0.532 0.492 0.102 RESID 42 (I): -2.265 0.812 0.659 -3.219 1.890 0.246 RESID 43 (D): -0.387 0.012 1.033 0.862 -0.768 0.281 RESID 44 (H): 0.329 0.342 -0.570 -0.909 3.082 0.760 RESID 45 (N): -0.141 -0.223 -0.178 0.085 -0.503 0.029 RESID 46 (G): 2.194 ----- -0.151 0.560 ----- 0.677 RESID 47 (Q): -2.141 0.284 -0.368 -0.405 2.793 0.158 RESID 48 (E): -0.138 -0.638 0.746 2.182 -0.911 0.196 RESID 49 (Y): 4.228 0.056 -0.091 0.748 -0.197 0.520 RESID 50 (L): -2.115 0.087 -0.543 -0.766 1.962 0.494 RESID 51 (L): -0.298 0.011 -0.149 -0.234 -0.742 0.266 RESID 52 (R): -1.217 0.074 -1.728 -0.576 1.093 0.233 RESID 53 (K): -8.561 0.452 0.082 -2.437 1.939 -0.522 RESID 54 (T): -3.636 0.414 ----- -2.800 1.170 0.428 RESID 56 (A): ----- 0.074 -0.476 0.045 0.072 ----- RESID 57 (G): -0.194 ----- 0.653 0.418 ----- 0.058 RESID 58 (K): 0.188 -0.026 -0.200 0.453 -2.473 -0.775 RESID 59 (L): -2.685 -0.331 -1.109 -0.310 -0.108 -1.625 RESID 60 (L): -4.050 -0.284 -0.570 -0.504 2.107 -0.029 RESID 61 (L): -1.785 0.851 -0.171 -0.757 4.841 -0.115 RESID 62 (T): 1.546 0.053 -1.337 -0.638 0.549 0.432 DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 53 Average Difference: 0.427 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 63 Average Difference: 0.010 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 54 Average Difference: 0.037 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 59 Average Difference: 0.015 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.612 ppm Count: 55 Average Difference: -0.470 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 53 Average Difference: -0.037 +/- 0.461 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.679 -0.394 RESID 3 (R): C 176.261 176.261 176.115 0.146 RESID 3 (R): CA 56.230 56.230 57.000 -0.770 RESID 3 (R): CB 30.760 30.760 30.332 0.428 RESID 4 (M): N 121.127 121.127 119.148 1.979 RESID 4 (M): HA 4.392 4.392 4.715 -0.323 RESID 4 (M): C 175.779 175.779 174.819 0.960 RESID 4 (M): CA 55.440 55.440 54.262 1.178 RESID 4 (M): CB 32.820 32.820 34.519 -1.699 RESID 4 (M): H 8.318 8.318 7.650 0.668 RESID 5 (D): N 121.087 121.087 121.895 -0.808 RESID 5 (D): HA 4.522 4.522 4.628 -0.106 RESID 5 (D): C 175.850 175.850 176.198 -0.348 RESID 5 (D): CA 54.220 54.220 54.011 0.209 RESID 5 (D): CB 41.200 41.200 41.795 -0.595 RESID 5 (D): H 8.247 8.247 8.341 -0.094 RESID 6 (N): N 119.267 119.267 122.300 -3.033 RESID 6 (N): HA 4.664 4.664 4.740 -0.076 RESID 6 (N): C 175.478 175.478 174.730 0.748 RESID 6 (N): CA 53.370 53.370 53.739 -0.368 RESID 6 (N): CB 38.520 38.520 38.553 -0.033 RESID 6 (N): H 8.320 8.320 8.641 -0.321 RESID 7 (T): N 114.228 114.228 116.254 -2.026 RESID 7 (T): HA 4.179 4.179 4.548 -0.369 RESID 7 (T): C 174.476 174.476 172.572 1.904 RESID 7 (T): CA 62.340 62.340 62.483 -0.143 RESID 7 (T): CB 69.650 69.650 69.820 -0.170 RESID 7 (T): H 8.111 8.111 8.143 -0.032 RESID 8 (E): N 122.962 122.962 123.456 -0.494 RESID 8 (E): HA 4.223 4.223 4.636 -0.413 RESID 8 (E): C 176.020 176.020 175.120 0.900 RESID 8 (E): CA 56.230 56.230 56.001 0.229 RESID 8 (E): CB 30.260 30.260 31.457 -1.197 RESID 8 (E): H 8.256 8.256 8.604 -0.348 RESID 9 (L): N 124.766 124.766 124.468 0.298 RESID 9 (L): HA 4.483 4.483 4.452 0.031 RESID 9 (L): CA 53.170 53.170 53.496 -0.326 RESID 9 (L): CB 41.590 41.590 41.324 0.266 RESID 9 (L): H 8.130 8.130 8.273 -0.143 RESID 10 (P): HA 4.292 4.292 4.508 -0.216 RESID 10 (P): C 176.337 176.337 175.954 0.383 RESID 10 (P): CA 62.850 62.850 62.637 0.213 RESID 10 (P): CB 31.920 31.920 32.332 -0.412 RESID 11 (H): N 120.147 120.147 120.963 -0.816 RESID 11 (H): HA 4.825 4.825 4.691 0.134 RESID 11 (H): CA 53.430 53.430 54.847 -1.417 RESID 11 (H): CB 29.370 29.370 29.498 -0.128 RESID 11 (H): H 8.329 8.329 8.515 -0.186 RESID 12 (P): HA 4.327 4.327 4.450 -0.123 RESID 12 (P): C 176.731 176.731 176.464 0.267 RESID 12 (P): CA 63.190 63.190 62.693 0.497 RESID 12 (P): CB 32.110 32.110 32.605 -0.495 RESID 13 (K): N 121.927 121.927 123.540 -1.613 RESID 13 (K): HA 4.201 4.201 4.288 -0.087 RESID 13 (K): C 176.622 176.622 176.470 0.152 RESID 13 (K): CA 56.600 56.600 56.361 0.239 RESID 13 (K): CB 33.020 33.020 32.897 0.123 RESID 13 (K): H 8.472 8.472 8.408 0.064 RESID 14 (E): N 122.532 122.532 123.751 -1.219 RESID 14 (E): HA 4.205 4.205 4.406 -0.201 RESID 14 (E): C 176.326 176.326 176.200 0.126 RESID 14 (E): CA 56.570 56.570 55.615 0.955 RESID 14 (E): CB 30.100 30.100 30.455 -0.355 RESID 14 (E): H 8.442 8.442 8.567 -0.125 RESID 15 (I): N 121.207 121.207 123.893 -2.686 RESID 15 (I): HA 4.067 4.067 4.116 -0.049 RESID 15 (I): C 175.680 175.680 175.764 -0.084 RESID 15 (I): CA 60.960 60.960 61.515 -0.555 RESID 15 (I): CB 38.850 38.850 38.115 0.735 RESID 15 (I): H 8.068 8.068 8.529 -0.461 RESID 16 (D): N 124.246 124.246 126.866 -2.620 RESID 16 (D): HA 4.524 4.524 4.931 -0.407 RESID 16 (D): C 175.965 175.965 175.374 0.591 RESID 16 (D): CA 54.550 54.550 53.025 1.525 RESID 16 (D): CB 40.970 40.970 41.118 -0.148 RESID 16 (D): H 8.284 8.284 8.702 -0.418 RESID 17 (N): N 119.667 119.667 119.447 0.220 RESID 17 (N): HA 4.577 4.577 4.539 0.038 RESID 17 (N): C 175.417 175.417 175.730 -0.313 RESID 17 (N): CA 53.690 53.690 53.841 -0.151 RESID 17 (N): CB 38.800 38.800 38.714 0.086 RESID 17 (N): H 8.317 8.317 8.464 -0.147 RESID 18 (E): N 120.842 120.842 120.248 0.594 RESID 18 (E): HA 4.197 4.197 4.282 -0.085 RESID 18 (E): C 176.704 176.704 176.000 0.704 RESID 18 (E): CA 56.770 56.770 57.357 -0.587 RESID 18 (E): CB 30.100 30.100 29.829 0.271 RESID 18 (E): H 8.407 8.407 7.979 0.428 RESID 19 (T): N 115.248 115.248 116.364 -1.116 RESID 19 (T): HA 4.177 4.177 4.423 -0.246 RESID 19 (T): C 174.186 174.186 173.651 0.535 RESID 19 (T): CA 62.250 62.250 61.039 1.211 RESID 19 (T): CB 69.650 69.650 69.876 -0.226 RESID 19 (T): H 8.074 8.074 8.161 -0.087 RESID 20 (L): N 124.826 124.826 124.432 0.394 RESID 20 (L): HA 4.264 4.264 4.579 -0.315 RESID 20 (L): C 176.698 176.698 176.440 0.258 RESID 20 (L): CA 54.580 54.580 54.582 -0.002 RESID 20 (L): CB 42.110 42.110 42.679 -0.569 RESID 20 (L): H 8.074 8.074 8.316 -0.242 RESID 21 (L): N 124.466 124.466 124.212 0.254 RESID 21 (L): HA 4.512 4.512 4.731 -0.219 RESID 21 (L): CA 52.580 52.580 53.365 -0.785 RESID 21 (L): CB 41.860 41.860 41.303 0.557 RESID 21 (L): H 8.088 8.088 8.437 -0.349 RESID 22 (P): HA 4.292 4.292 4.313 -0.021 RESID 22 (P): C 176.540 176.540 177.088 -0.548 RESID 22 (P): CA 62.910 62.910 64.251 -1.341 RESID 22 (P): CB 32.130 32.130 32.344 -0.214 RESID 23 (A): N 124.451 124.451 117.980 6.471 RESID 23 (A): HA 4.158 4.158 4.275 -0.117 RESID 23 (A): C 177.005 177.005 175.363 1.642 RESID 23 (A): CA 52.230 52.230 52.442 -0.212 RESID 23 (A): CB 19.310 19.310 18.892 0.418 RESID 23 (A): H 8.314 8.314 8.099 0.215 RESID 24 (A): N 121.792 121.792 121.996 -0.204 RESID 24 (A): HA 4.256 4.256 4.603 -0.347 RESID 24 (A): C 177.065 177.065 175.079 1.986 RESID 24 (A): CA 51.850 51.850 51.924 -0.074 RESID 24 (A): CB 20.300 20.300 20.376 -0.076 RESID 24 (A): H 7.994 7.994 7.706 0.288 RESID 25 (E): N 120.287 120.287 124.685 -4.398 RESID 25 (E): HA 4.126 4.126 4.175 -0.049 RESID 25 (E): C 176.233 176.233 175.737 0.496 RESID 25 (E): CA 56.810 56.810 56.780 0.030 RESID 25 (E): CB 30.240 30.240 29.434 0.806 RESID 25 (E): H 8.404 8.404 8.746 -0.342 RESID 26 (R): N 123.246 123.246 125.878 -2.632 RESID 26 (R): HA 4.335 4.335 4.554 -0.219 RESID 26 (R): C 174.514 174.514 174.601 -0.087 RESID 26 (R): CA 56.180 56.180 54.902 1.278 RESID 26 (R): CB 31.340 31.340 31.516 -0.176 RESID 26 (R): H 8.598 8.598 7.884 0.714 RESID 27 (R): N 123.563 123.563 126.049 -2.486 RESID 27 (R): HA 5.444 5.444 4.551 0.893 RESID 27 (R): C 175.308 175.308 176.112 -0.804 RESID 27 (R): CA 54.170 54.170 56.058 -1.888 RESID 27 (R): CB 34.500 34.500 28.997 5.503 RESID 27 (R): H 8.230 8.230 8.606 -0.376 RESID 28 (V): N 120.927 120.927 118.967 1.960 RESID 28 (V): HA 4.435 4.435 4.581 -0.146 RESID 28 (V): C 173.178 173.178 174.972 -1.794 RESID 28 (V): CA 59.790 59.790 58.814 0.976 RESID 28 (V): CB 35.510 35.510 36.004 -0.494 RESID 28 (V): H 9.062 9.062 8.216 0.846 RESID 29 (N): N 124.526 124.526 121.143 3.383 RESID 29 (N): HA 5.153 5.153 4.770 0.383 RESID 29 (N): C 177.848 177.848 177.020 0.828 RESID 29 (N): CA 53.160 53.160 53.480 -0.320 RESID 29 (N): CB 40.090 40.090 38.466 1.624 RESID 29 (N): H 8.779 8.779 8.536 0.243 RESID 30 (S): N 123.081 123.081 115.470 7.611 RESID 30 (S): HA 3.730 3.730 4.114 -0.384 RESID 30 (S): C 175.833 175.833 176.555 -0.722 RESID 30 (S): CA 62.010 62.010 60.814 1.196 RESID 30 (S): CB 60.920 60.920 63.084 -2.164 RESID 30 (S): H 9.338 9.338 8.420 0.918 RESID 31 (Q): N 122.307 122.307 120.378 1.929 RESID 31 (Q): HA 4.033 4.033 4.172 -0.139 RESID 31 (Q): C 177.569 177.569 176.542 1.027 RESID 31 (Q): CA 58.750 58.750 58.277 0.473 RESID 31 (Q): CB 27.810 27.810 28.553 -0.743 RESID 31 (Q): H 8.938 8.938 8.616 0.322 RESID 32 (A): N 119.987 119.987 120.891 -0.904 RESID 32 (A): HA 4.228 4.228 4.579 -0.351 RESID 32 (A): C 177.908 177.908 178.000 -0.092 RESID 32 (A): CA 53.010 53.010 51.053 1.958 RESID 32 (A): CB 18.890 18.890 18.472 0.418 RESID 32 (A): H 7.477 7.477 7.753 -0.276 RESID 33 (L): N 117.867 117.867 116.979 0.888 RESID 33 (L): HA 4.122 4.122 3.992 0.130 RESID 33 (L): C 176.348 176.348 176.579 -0.231 RESID 33 (L): CA 56.280 56.280 57.121 -0.841 RESID 33 (L): CB 44.670 44.670 42.072 2.598 RESID 33 (L): H 7.269 7.269 7.328 -0.059 RESID 34 (L): N 114.642 114.642 113.756 0.886 RESID 34 (L): HA 3.700 3.700 4.615 -0.915 RESID 34 (L): C 177.870 177.870 177.791 0.079 RESID 34 (L): CA 55.400 55.400 54.103 1.297 RESID 34 (L): CB 42.350 42.350 44.314 -1.964 RESID 34 (L): H 7.915 7.915 7.644 0.271 RESID 35 (G): N 104.529 104.529 107.907 -3.378 RESID 35 (G): CA 44.610 44.610 45.288 -0.678 RESID 35 (G): H 7.650 7.650 8.068 -0.418 RESID 36 (P): HA 4.323 4.323 4.449 -0.126 RESID 36 (P): C 177.043 177.043 176.383 0.660 RESID 36 (P): CA 64.680 64.680 63.988 0.692 RESID 36 (P): CB 31.560 31.560 31.938 -0.378 RESID 37 (D): N 115.648 115.648 119.365 -3.717 RESID 37 (D): HA 4.496 4.496 4.507 -0.011 RESID 37 (D): C 177.279 177.279 177.547 -0.268 RESID 37 (D): CA 53.210 53.210 54.365 -1.155 RESID 37 (D): CB 40.190 40.190 41.576 -1.386 RESID 37 (D): H 8.500 8.500 7.772 0.728 RESID 38 (G): N 107.249 107.249 107.571 -0.322 RESID 38 (G): C 172.445 172.445 173.144 -0.699 RESID 38 (G): CA 47.120 47.120 45.724 1.397 RESID 38 (G): H 8.084 8.084 8.315 -0.231 RESID 39 (K): N 115.188 115.188 118.369 -3.181 RESID 39 (K): HA 5.389 5.389 5.225 0.164 RESID 39 (K): C 175.182 175.182 175.474 -0.292 RESID 39 (K): CA 54.910 54.910 55.036 -0.126 RESID 39 (K): CB 36.880 36.880 32.757 4.123 RESID 39 (K): H 7.244 7.244 7.257 -0.013 RESID 40 (V): N 120.767 120.767 117.066 3.701 RESID 40 (V): HA 4.362 4.362 4.664 -0.302 RESID 40 (V): C 171.344 171.344 173.988 -2.644 RESID 40 (V): CA 61.340 61.340 59.006 2.334 RESID 40 (V): CB 35.130 35.130 35.934 -0.804 RESID 40 (V): H 8.914 8.914 8.300 0.614 RESID 41 (I): N 127.866 127.866 119.899 7.967 RESID 41 (I): HA 4.729 4.729 4.423 0.306 RESID 41 (I): C 175.237 175.237 175.426 -0.189 RESID 41 (I): CA 59.910 59.910 60.305 -0.395 RESID 41 (I): CB 39.200 39.200 38.726 0.474 RESID 41 (I): H 8.114 8.114 7.969 0.145 RESID 42 (I): N 126.986 126.986 129.105 -2.119 RESID 42 (I): HA 4.800 4.800 4.371 0.429 RESID 42 (I): C 175.187 175.187 174.838 0.349 RESID 42 (I): CA 58.830 58.830 60.606 -1.776 RESID 42 (I): CB 39.810 39.810 37.906 1.904 RESID 42 (I): H 9.249 9.249 8.742 0.507 RESID 43 (D): N 127.951 127.951 128.960 -1.009 RESID 43 (D): HA 4.971 4.971 4.893 0.078 RESID 43 (D): C 175.505 175.505 174.573 0.932 RESID 43 (D): CA 53.970 53.970 53.519 0.451 RESID 43 (D): CB 42.210 42.210 42.628 -0.418 RESID 43 (D): H 8.800 8.800 8.609 0.191 RESID 44 (H): N 126.451 126.451 126.766 -0.315 RESID 44 (H): HA 5.196 5.196 4.883 0.313 RESID 44 (H): C 174.492 174.492 174.469 0.023 RESID 44 (H): CA 54.660 54.660 55.544 -0.884 RESID 44 (H): CB 33.900 33.900 31.088 2.812 RESID 44 (H): H 9.194 9.194 8.529 0.665 RESID 45 (N): N 126.311 126.311 125.791 0.520 RESID 45 (N): HA 4.140 4.140 4.271 -0.131 RESID 45 (N): C 174.892 174.892 175.049 -0.157 RESID 45 (N): CA 53.660 53.660 53.897 -0.237 RESID 45 (N): CB 37.190 37.190 37.660 -0.470 RESID 45 (N): H 9.057 9.057 9.192 -0.135 RESID 46 (G): N 105.469 105.469 104.203 1.266 RESID 46 (G): C 173.945 173.945 174.258 -0.313 RESID 46 (G): CA 45.440 45.440 44.927 0.513 RESID 46 (G): H 8.686 8.686 8.602 0.084 RESID 47 (Q): N 120.007 120.007 121.027 -1.020 RESID 47 (Q): HA 4.469 4.469 4.330 0.139 RESID 47 (Q): C 174.656 174.656 174.338 0.318 RESID 47 (Q): CA 54.150 54.150 55.494 -1.344 RESID 47 (Q): CB 31.070 31.070 29.905 1.165 RESID 47 (Q): H 7.841 7.841 7.868 -0.027 RESID 48 (E): N 123.081 123.081 119.146 3.935 RESID 48 (E): HA 4.739 4.739 5.300 -0.561 RESID 48 (E): C 175.877 175.877 175.048 0.829 RESID 48 (E): CA 56.170 56.170 53.904 2.266 RESID 48 (E): CB 30.730 30.730 32.948 -2.218 RESID 48 (E): H 8.505 8.505 8.268 0.237 RESID 49 (Y): N 124.226 124.226 120.070 4.156 RESID 49 (Y): HA 4.760 4.760 4.733 0.027 RESID 49 (Y): C 174.098 174.098 174.935 -0.837 RESID 49 (Y): CA 56.860 56.860 55.995 0.865 RESID 49 (Y): CB 41.520 41.520 40.327 1.194 RESID 49 (Y): H 9.086 9.086 8.492 0.594 RESID 50 (L): N 123.506 123.506 126.728 -3.222 RESID 50 (L): HA 4.841 4.841 4.735 0.106 RESID 50 (L): C 174.459 174.459 174.968 -0.509 RESID 50 (L): CA 53.840 53.840 54.950 -1.111 RESID 50 (L): CB 43.930 43.930 42.117 1.813 RESID 50 (L): H 9.147 9.147 8.783 0.364 RESID 51 (L): N 129.785 129.785 130.217 -0.432 RESID 51 (L): HA 5.233 5.233 5.221 0.012 RESID 51 (L): C 174.246 174.246 174.280 -0.034 RESID 51 (L): CA 52.940 52.940 52.988 -0.048 RESID 51 (L): CB 43.890 43.890 44.453 -0.563 RESID 51 (L): H 8.803 8.803 8.744 0.059 RESID 52 (R): N 121.867 121.867 124.874 -3.007 RESID 52 (R): HA 5.292 5.292 4.904 0.388 RESID 52 (R): C 173.561 173.561 175.390 -1.829 RESID 52 (R): CA 53.220 53.220 53.577 -0.357 RESID 52 (R): CB 34.560 34.560 33.066 1.494 RESID 52 (R): H 8.740 8.740 8.596 0.144 RESID 53 (K): N 118.467 118.467 127.247 -8.780 RESID 53 (K): HA 5.160 5.160 4.686 0.474 RESID 53 (K): C 176.879 176.879 176.565 0.314 RESID 53 (K): CA 53.660 53.660 56.264 -2.604 RESID 53 (K): CB 33.800 33.800 31.787 2.013 RESID 53 (K): H 7.912 7.912 8.124 -0.212 RESID 54 (T): N 114.428 114.428 116.634 -2.206 RESID 54 (T): HA 4.703 4.703 4.356 0.347 RESID 54 (T): CA 59.430 59.430 61.422 -1.992 RESID 54 (T): CB 71.730 71.730 70.117 1.613 RESID 54 (T): H 8.753 8.753 8.182 0.571 RESID 56 (A): HA 4.355 4.355 4.215 0.140 RESID 56 (A): C 177.569 177.569 177.623 -0.054 RESID 56 (A): CA 52.030 52.030 52.751 -0.721 RESID 56 (A): CB 18.900 18.900 18.817 0.083 RESID 57 (G): N 106.509 106.509 104.677 1.832 RESID 57 (G): C 174.678 174.678 173.706 0.972 RESID 57 (G): CA 45.600 45.600 44.650 0.950 RESID 57 (G): H 7.961 7.961 7.781 0.180 RESID 58 (K): N 118.787 118.787 118.803 -0.016 RESID 58 (K): HA 4.628 4.628 4.665 -0.037 RESID 58 (K): C 174.755 174.755 175.049 -0.294 RESID 58 (K): CA 54.660 54.660 54.141 0.519 RESID 58 (K): CB 33.950 33.950 36.383 -2.433 RESID 58 (K): H 7.064 7.064 7.826 -0.762 RESID 59 (L): N 117.082 117.082 119.945 -2.863 RESID 59 (L): HA 4.780 4.780 5.042 -0.262 RESID 59 (L): C 174.903 174.903 176.146 -1.243 RESID 59 (L): CA 53.120 53.120 53.540 -0.420 RESID 59 (L): CB 44.090 44.090 43.812 0.278 RESID 59 (L): H 6.661 6.661 8.316 -1.655 RESID 60 (L): N 121.360 121.360 125.752 -4.392 RESID 60 (L): HA 4.355 4.355 4.641 -0.286 RESID 60 (L): C 174.005 174.005 174.585 -0.580 RESID 60 (L): CA 53.830 53.830 54.260 -0.430 RESID 60 (L): CB 47.040 47.040 44.795 2.245 RESID 60 (L): H 8.457 8.457 8.471 -0.014 RESID 61 (L): N 127.886 127.886 129.683 -1.797 RESID 61 (L): HA 5.446 5.446 4.863 0.583 RESID 61 (L): C 175.910 175.910 176.195 -0.285 RESID 61 (L): CA 53.280 53.280 53.893 -0.613 RESID 61 (L): CB 45.970 45.970 41.553 4.417 RESID 61 (L): H 8.556 8.556 8.686 -0.130 RESID 62 (T): N 120.607 120.607 120.449 0.158 RESID 62 (T): HA 4.749 4.749 4.784 -0.035 RESID 62 (T): C 171.903 171.903 172.516 -0.613 RESID 62 (T): CA 60.240 60.240 61.241 -1.001 RESID 62 (T): CB 71.970 71.970 71.787 0.184 RESID 62 (T): H 9.281 9.281 8.892 0.389 N HA C CA CB H RESID 4 (M): 1.979 -0.323 0.960 1.178 -1.699 0.668 RESID 5 (D): -0.808 -0.106 -0.348 0.209 -0.595 -0.094 RESID 6 (N): -3.033 -0.076 0.748 -0.368 -0.033 -0.321 RESID 7 (T): -2.026 -0.369 1.904 -0.143 -0.170 -0.032 RESID 8 (E): -0.494 -0.413 0.900 0.229 -1.197 -0.348 RESID 9 (L): 0.298 0.031 ----- -0.326 0.266 -0.143 RESID 10 (P): ----- -0.216 0.383 0.213 -0.412 ----- RESID 11 (H): -0.816 0.134 ----- -1.417 -0.128 -0.186 RESID 12 (P): ----- -0.123 0.267 0.497 -0.495 ----- RESID 13 (K): -1.613 -0.087 0.152 0.239 0.123 0.064 RESID 14 (E): -1.219 -0.201 0.126 0.955 -0.355 -0.125 RESID 15 (I): -2.686 -0.049 -0.084 -0.555 0.735 -0.461 RESID 16 (D): -2.620 -0.407 0.591 1.525 -0.148 -0.418 RESID 17 (N): 0.220 0.038 -0.313 -0.151 0.086 -0.147 RESID 18 (E): 0.594 -0.085 0.704 -0.587 0.271 0.428 RESID 19 (T): -1.116 -0.246 0.535 1.211 -0.226 -0.087 RESID 20 (L): 0.394 -0.315 0.258 -0.002 -0.569 -0.242 RESID 21 (L): 0.254 -0.219 ----- -0.785 0.557 -0.349 RESID 22 (P): ----- -0.021 -0.548 -1.341 -0.214 ----- RESID 23 (A): 6.471 -0.117 1.642 -0.212 0.418 0.215 RESID 24 (A): -0.204 -0.347 1.986 -0.074 -0.076 0.288 RESID 25 (E): -4.398 -0.049 0.496 0.030 0.806 -0.342 RESID 26 (R): -2.632 -0.219 -0.087 1.278 -0.176 0.714 RESID 27 (R): -2.486 0.893 -0.804 -1.888 5.503 -0.376 RESID 28 (V): 1.960 -0.146 -1.794 0.976 -0.494 0.846 RESID 29 (N): 3.383 0.383 0.828 -0.320 1.624 0.243 RESID 30 (S): 7.611 -0.384 -0.722 1.196 -2.164 0.918 RESID 31 (Q): 1.929 -0.139 1.027 0.473 -0.743 0.322 RESID 32 (A): -0.904 -0.351 -0.092 1.958 0.418 -0.276 RESID 33 (L): 0.888 0.130 -0.231 -0.841 2.598 -0.059 RESID 34 (L): 0.886 -0.915 0.079 1.297 -1.964 0.271 RESID 35 (G): -3.378 ----- ----- -0.678 ----- -0.418 RESID 36 (P): ----- -0.126 0.660 0.692 -0.378 ----- RESID 37 (D): -3.717 -0.011 -0.268 -1.155 -1.386 0.728 RESID 38 (G): -0.322 ----- -0.699 1.397 ----- -0.231 RESID 39 (K): -3.181 0.164 -0.292 -0.126 4.123 -0.013 RESID 40 (V): 3.701 -0.302 -2.644 2.334 -0.804 0.614 RESID 41 (I): 7.967 0.306 -0.189 -0.395 0.474 0.145 RESID 42 (I): -2.119 0.429 0.349 -1.776 1.904 0.507 RESID 43 (D): -1.009 0.078 0.932 0.451 -0.418 0.191 RESID 44 (H): -0.315 0.313 0.023 -0.884 2.812 0.665 RESID 45 (N): 0.520 -0.131 -0.157 -0.237 -0.470 -0.135 RESID 46 (G): 1.266 ----- -0.313 0.513 ----- 0.084 RESID 47 (Q): -1.020 0.139 0.318 -1.344 1.165 -0.027 RESID 48 (E): 3.935 -0.561 0.829 2.266 -2.218 0.237 RESID 49 (Y): 4.156 0.027 -0.837 0.865 1.194 0.594 RESID 50 (L): -3.222 0.106 -0.509 -1.111 1.813 0.364 RESID 51 (L): -0.432 0.012 -0.034 -0.048 -0.563 0.059 RESID 52 (R): -3.007 0.388 -1.829 -0.357 1.494 0.144 RESID 53 (K): -8.780 0.474 0.314 -2.604 2.013 -0.212 RESID 54 (T): -2.206 0.347 ----- -1.992 1.613 0.571 RESID 56 (A): ----- 0.140 -0.054 -0.721 0.083 ----- RESID 57 (G): 1.832 ----- 0.972 0.950 ----- 0.180 RESID 58 (K): -0.016 -0.037 -0.294 0.519 -2.433 -0.762 RESID 59 (L): -2.863 -0.262 -1.243 -0.420 0.278 -1.655 RESID 60 (L): -4.392 -0.286 -0.580 -0.430 2.245 -0.014 RESID 61 (L): -1.797 0.583 -0.285 -0.613 4.417 -0.130 RESID 62 (T): 0.158 -0.035 -0.613 -1.001 0.184 0.389 DATA CS_STAT_INFO N RMS: 3.016 ppm Count: 53 Average Difference: 0.348 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 63 Average Difference: 0.002 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 54 Average Difference: -0.042 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 59 Average Difference: 0.038 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 55 Average Difference: -0.348 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 53 Average Difference: -0.054 +/- 0.450 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.348 -0.062 RESID 3 (R): C 176.261 176.261 177.238 -0.977 RESID 3 (R): CA 56.230 56.230 56.566 -0.336 RESID 3 (R): CB 30.760 30.760 30.098 0.662 RESID 4 (M): N 121.127 121.127 120.710 0.417 RESID 4 (M): HA 4.392 4.392 4.183 0.209 RESID 4 (M): C 175.779 175.779 174.461 1.318 RESID 4 (M): CA 55.440 55.440 55.392 0.048 RESID 4 (M): CB 32.820 32.820 33.077 -0.257 RESID 4 (M): H 8.318 8.318 7.813 0.505 RESID 5 (D): N 121.087 121.087 124.264 -3.177 RESID 5 (D): HA 4.522 4.522 4.668 -0.146 RESID 5 (D): C 175.850 175.850 175.530 0.320 RESID 5 (D): CA 54.220 54.220 54.269 -0.049 RESID 5 (D): CB 41.200 41.200 41.658 -0.458 RESID 5 (D): H 8.247 8.247 8.429 -0.182 RESID 6 (N): N 119.267 119.267 122.594 -3.327 RESID 6 (N): HA 4.664 4.664 4.938 -0.274 RESID 6 (N): C 175.478 175.478 174.963 0.515 RESID 6 (N): CA 53.370 53.370 52.647 0.723 RESID 6 (N): CB 38.520 38.520 40.046 -1.526 RESID 6 (N): H 8.320 8.320 8.624 -0.304 RESID 7 (T): N 114.228 114.228 118.344 -4.116 RESID 7 (T): HA 4.179 4.179 4.292 -0.113 RESID 7 (T): C 174.476 174.476 174.256 0.220 RESID 7 (T): CA 62.340 62.340 62.232 0.108 RESID 7 (T): CB 69.650 69.650 69.672 -0.022 RESID 7 (T): H 8.111 8.111 8.460 -0.349 RESID 8 (E): N 122.962 122.962 125.897 -2.935 RESID 8 (E): HA 4.223 4.223 4.616 -0.393 RESID 8 (E): C 176.020 176.020 175.973 0.047 RESID 8 (E): CA 56.230 56.230 55.220 1.010 RESID 8 (E): CB 30.260 30.260 30.988 -0.728 RESID 8 (E): H 8.256 8.256 8.374 -0.118 RESID 9 (L): N 124.766 124.766 119.152 5.614 RESID 9 (L): HA 4.483 4.483 4.674 -0.191 RESID 9 (L): CA 53.170 53.170 52.891 0.279 RESID 9 (L): CB 41.590 41.590 41.257 0.333 RESID 9 (L): H 8.130 8.130 8.405 -0.275 RESID 10 (P): HA 4.292 4.292 4.327 -0.035 RESID 10 (P): C 176.337 176.337 176.163 0.174 RESID 10 (P): CA 62.850 62.850 63.193 -0.343 RESID 10 (P): CB 31.920 31.920 30.809 1.111 RESID 11 (H): N 120.147 120.147 124.478 -4.331 RESID 11 (H): HA 4.825 4.825 4.808 0.017 RESID 11 (H): CA 53.430 53.430 54.019 -0.589 RESID 11 (H): CB 29.370 29.370 29.562 -0.192 RESID 11 (H): H 8.329 8.329 8.548 -0.219 RESID 12 (P): HA 4.327 4.327 4.717 -0.390 RESID 12 (P): C 176.731 176.731 175.433 1.298 RESID 12 (P): CA 63.190 63.190 62.625 0.565 RESID 12 (P): CB 32.110 32.110 33.014 -0.904 RESID 13 (K): N 121.927 121.927 121.042 0.885 RESID 13 (K): HA 4.201 4.201 4.351 -0.150 RESID 13 (K): C 176.622 176.622 174.972 1.650 RESID 13 (K): CA 56.600 56.600 56.285 0.315 RESID 13 (K): CB 33.020 33.020 33.702 -0.682 RESID 13 (K): H 8.472 8.472 8.178 0.294 RESID 14 (E): N 122.532 122.532 124.186 -1.654 RESID 14 (E): HA 4.205 4.205 4.174 0.031 RESID 14 (E): C 176.326 176.326 175.089 1.237 RESID 14 (E): CA 56.570 56.570 56.646 -0.076 RESID 14 (E): CB 30.100 30.100 29.870 0.230 RESID 14 (E): H 8.442 8.442 8.626 -0.184 RESID 15 (I): N 121.207 121.207 124.227 -3.020 RESID 15 (I): HA 4.067 4.067 4.118 -0.051 RESID 15 (I): C 175.680 175.680 175.948 -0.268 RESID 15 (I): CA 60.960 60.960 61.578 -0.619 RESID 15 (I): CB 38.850 38.850 37.889 0.961 RESID 15 (I): H 8.068 8.068 8.424 -0.356 RESID 16 (D): N 124.246 124.246 126.428 -2.182 RESID 16 (D): HA 4.524 4.524 4.489 0.035 RESID 16 (D): C 175.965 175.965 175.003 0.962 RESID 16 (D): CA 54.550 54.550 54.653 -0.103 RESID 16 (D): CB 40.970 40.970 41.753 -0.783 RESID 16 (D): H 8.284 8.284 8.592 -0.308 RESID 17 (N): N 119.667 119.667 118.835 0.832 RESID 17 (N): HA 4.577 4.577 4.703 -0.126 RESID 17 (N): C 175.417 175.417 174.278 1.139 RESID 17 (N): CA 53.690 53.690 53.209 0.481 RESID 17 (N): CB 38.800 38.800 38.480 0.320 RESID 17 (N): H 8.317 8.317 8.480 -0.163 RESID 18 (E): N 120.842 120.842 120.714 0.128 RESID 18 (E): HA 4.197 4.197 4.196 0.001 RESID 18 (E): C 176.704 176.704 176.244 0.460 RESID 18 (E): CA 56.770 56.770 56.836 -0.066 RESID 18 (E): CB 30.100 30.100 30.110 -0.010 RESID 18 (E): H 8.407 8.407 7.827 0.580 RESID 19 (T): N 115.248 115.248 120.215 -4.967 RESID 19 (T): HA 4.177 4.177 4.565 -0.388 RESID 19 (T): C 174.186 174.186 174.165 0.021 RESID 19 (T): CA 62.250 62.250 61.811 0.439 RESID 19 (T): CB 69.650 69.650 69.210 0.439 RESID 19 (T): H 8.074 8.074 8.443 -0.369 RESID 20 (L): N 124.826 124.826 125.756 -0.930 RESID 20 (L): HA 4.264 4.264 4.442 -0.178 RESID 20 (L): C 176.698 176.698 177.289 -0.591 RESID 20 (L): CA 54.580 54.580 54.494 0.086 RESID 20 (L): CB 42.110 42.110 42.555 -0.445 RESID 20 (L): H 8.074 8.074 8.305 -0.231 RESID 21 (L): N 124.466 124.466 122.667 1.799 RESID 21 (L): HA 4.512 4.512 4.524 -0.012 RESID 21 (L): CA 52.580 52.580 52.995 -0.415 RESID 21 (L): CB 41.860 41.860 41.482 0.378 RESID 21 (L): H 8.088 8.088 8.232 -0.144 RESID 22 (P): HA 4.292 4.292 4.390 -0.098 RESID 22 (P): C 176.540 176.540 176.697 -0.157 RESID 22 (P): CA 62.910 62.910 62.584 0.326 RESID 22 (P): CB 32.130 32.130 32.247 -0.117 RESID 23 (A): N 124.451 124.451 122.498 1.953 RESID 23 (A): HA 4.158 4.158 3.964 0.194 RESID 23 (A): C 177.005 177.005 175.989 1.016 RESID 23 (A): CA 52.230 52.230 54.142 -1.912 RESID 23 (A): CB 19.310 19.310 19.166 0.144 RESID 23 (A): H 8.314 8.314 8.764 -0.450 RESID 24 (A): N 121.792 121.792 116.225 5.567 RESID 24 (A): HA 4.256 4.256 4.377 -0.121 RESID 24 (A): C 177.065 177.065 175.223 1.842 RESID 24 (A): CA 51.850 51.850 51.525 0.325 RESID 24 (A): CB 20.300 20.300 21.810 -1.510 RESID 24 (A): H 7.994 7.994 7.352 0.642 RESID 25 (E): N 120.287 120.287 120.500 -0.213 RESID 25 (E): HA 4.126 4.126 4.329 -0.203 RESID 25 (E): C 176.233 176.233 175.784 0.449 RESID 25 (E): CA 56.810 56.810 55.540 1.270 RESID 25 (E): CB 30.240 30.240 29.784 0.456 RESID 25 (E): H 8.404 8.404 8.528 -0.124 RESID 26 (R): N 123.246 123.246 122.089 1.157 RESID 26 (R): HA 4.335 4.335 4.320 0.015 RESID 26 (R): C 174.514 174.514 175.264 -0.750 RESID 26 (R): CA 56.180 56.180 55.579 0.601 RESID 26 (R): CB 31.340 31.340 29.471 1.869 RESID 26 (R): H 8.598 8.598 8.015 0.583 RESID 27 (R): N 123.563 123.563 126.770 -3.207 RESID 27 (R): HA 5.444 5.444 4.419 1.025 RESID 27 (R): C 175.308 175.308 176.190 -0.882 RESID 27 (R): CA 54.170 54.170 56.023 -1.853 RESID 27 (R): CB 34.500 34.500 29.115 5.385 RESID 27 (R): H 8.230 8.230 8.150 0.080 RESID 28 (V): N 120.927 120.927 120.480 0.447 RESID 28 (V): HA 4.435 4.435 4.484 -0.049 RESID 28 (V): C 173.178 173.178 175.257 -2.079 RESID 28 (V): CA 59.790 59.790 59.489 0.301 RESID 28 (V): CB 35.510 35.510 34.686 0.824 RESID 28 (V): H 9.062 9.062 8.294 0.768 RESID 29 (N): N 124.526 124.526 120.954 3.572 RESID 29 (N): HA 5.153 5.153 4.904 0.249 RESID 29 (N): C 177.848 177.848 177.613 0.235 RESID 29 (N): CA 53.160 53.160 54.472 -1.312 RESID 29 (N): CB 40.090 40.090 38.915 1.175 RESID 29 (N): H 8.779 8.779 8.551 0.228 RESID 30 (S): N 123.081 123.081 117.918 5.163 RESID 30 (S): HA 3.730 3.730 4.012 -0.282 RESID 30 (S): C 175.833 175.833 176.293 -0.460 RESID 30 (S): CA 62.010 62.010 61.659 0.351 RESID 30 (S): CB 60.920 60.920 62.919 -1.999 RESID 30 (S): H 9.338 9.338 8.522 0.816 RESID 31 (Q): N 122.307 122.307 122.042 0.265 RESID 31 (Q): HA 4.033 4.033 4.114 -0.081 RESID 31 (Q): C 177.569 177.569 176.777 0.792 RESID 31 (Q): CA 58.750 58.750 57.924 0.826 RESID 31 (Q): CB 27.810 27.810 27.930 -0.120 RESID 31 (Q): H 8.938 8.938 8.388 0.550 RESID 32 (A): N 119.987 119.987 121.857 -1.870 RESID 32 (A): HA 4.228 4.228 4.584 -0.356 RESID 32 (A): C 177.908 177.908 177.987 -0.079 RESID 32 (A): CA 53.010 53.010 50.879 2.131 RESID 32 (A): CB 18.890 18.890 18.733 0.157 RESID 32 (A): H 7.477 7.477 7.768 -0.291 RESID 33 (L): N 117.867 117.867 116.621 1.246 RESID 33 (L): HA 4.122 4.122 3.926 0.196 RESID 33 (L): C 176.348 176.348 176.628 -0.280 RESID 33 (L): CA 56.280 56.280 57.138 -0.858 RESID 33 (L): CB 44.670 44.670 41.991 2.679 RESID 33 (L): H 7.269 7.269 7.435 -0.166 RESID 34 (L): N 114.642 114.642 114.323 0.319 RESID 34 (L): HA 3.700 3.700 4.577 -0.877 RESID 34 (L): C 177.870 177.870 178.059 -0.189 RESID 34 (L): CA 55.400 55.400 54.209 1.191 RESID 34 (L): CB 42.350 42.350 43.947 -1.597 RESID 34 (L): H 7.915 7.915 7.629 0.286 RESID 35 (G): N 104.529 104.529 107.624 -3.095 RESID 35 (G): CA 44.610 44.610 45.220 -0.610 RESID 35 (G): H 7.650 7.650 8.074 -0.424 RESID 36 (P): HA 4.323 4.323 4.472 -0.149 RESID 36 (P): C 177.043 177.043 176.228 0.815 RESID 36 (P): CA 64.680 64.680 64.198 0.481 RESID 36 (P): CB 31.560 31.560 31.839 -0.279 RESID 37 (D): N 115.648 115.648 119.464 -3.816 RESID 37 (D): HA 4.496 4.496 4.573 -0.077 RESID 37 (D): C 177.279 177.279 177.701 -0.422 RESID 37 (D): CA 53.210 53.210 54.808 -1.598 RESID 37 (D): CB 40.190 40.190 41.092 -0.902 RESID 37 (D): H 8.500 8.500 8.069 0.431 RESID 38 (G): N 107.249 107.249 106.432 0.817 RESID 38 (G): C 172.445 172.445 173.587 -1.142 RESID 38 (G): CA 47.120 47.120 45.878 1.242 RESID 38 (G): H 8.084 8.084 8.206 -0.122 RESID 39 (K): N 115.188 115.188 119.538 -4.350 RESID 39 (K): HA 5.389 5.389 5.203 0.186 RESID 39 (K): C 175.182 175.182 175.033 0.149 RESID 39 (K): CA 54.910 54.910 54.818 0.092 RESID 39 (K): CB 36.880 36.880 33.226 3.654 RESID 39 (K): H 7.244 7.244 7.606 -0.362 RESID 40 (V): N 120.767 120.767 116.375 4.392 RESID 40 (V): HA 4.362 4.362 4.724 -0.362 RESID 40 (V): C 171.344 171.344 174.259 -2.915 RESID 40 (V): CA 61.340 61.340 59.327 2.013 RESID 40 (V): CB 35.130 35.130 35.747 -0.617 RESID 40 (V): H 8.914 8.914 8.436 0.478 RESID 41 (I): N 127.866 127.866 120.897 6.969 RESID 41 (I): HA 4.729 4.729 4.191 0.538 RESID 41 (I): C 175.237 175.237 175.100 0.137 RESID 41 (I): CA 59.910 59.910 60.899 -0.989 RESID 41 (I): CB 39.200 39.200 38.464 0.736 RESID 41 (I): H 8.114 8.114 8.026 0.088 RESID 42 (I): N 126.986 126.986 128.964 -1.978 RESID 42 (I): HA 4.800 4.800 4.163 0.637 RESID 42 (I): C 175.187 175.187 174.531 0.656 RESID 42 (I): CA 58.830 58.830 60.212 -1.382 RESID 42 (I): CB 39.810 39.810 37.648 2.162 RESID 42 (I): H 9.249 9.249 8.488 0.761 RESID 43 (D): N 127.951 127.951 129.637 -1.686 RESID 43 (D): HA 4.971 4.971 5.321 -0.350 RESID 43 (D): C 175.505 175.505 174.578 0.927 RESID 43 (D): CA 53.970 53.970 52.736 1.234 RESID 43 (D): CB 42.210 42.210 42.600 -0.390 RESID 43 (D): H 8.800 8.800 8.695 0.105 RESID 44 (H): N 126.451 126.451 126.284 0.167 RESID 44 (H): HA 5.196 5.196 4.783 0.413 RESID 44 (H): C 174.492 174.492 174.226 0.266 RESID 44 (H): CA 54.660 54.660 56.817 -2.157 RESID 44 (H): CB 33.900 33.900 33.558 0.342 RESID 44 (H): H 9.194 9.194 8.652 0.542 RESID 45 (N): N 126.311 126.311 124.563 1.748 RESID 45 (N): HA 4.140 4.140 4.344 -0.204 RESID 45 (N): C 174.892 174.892 175.356 -0.464 RESID 45 (N): CA 53.660 53.660 53.959 -0.298 RESID 45 (N): CB 37.190 37.190 37.378 -0.188 RESID 45 (N): H 9.057 9.057 8.718 0.339 RESID 46 (G): N 105.469 105.469 103.394 2.075 RESID 46 (G): C 173.945 173.945 173.948 -0.003 RESID 46 (G): CA 45.440 45.440 45.099 0.341 RESID 46 (G): H 8.686 8.686 8.488 0.198 RESID 47 (Q): N 120.007 120.007 118.782 1.225 RESID 47 (Q): HA 4.469 4.469 4.614 -0.145 RESID 47 (Q): C 174.656 174.656 174.308 0.348 RESID 47 (Q): CA 54.150 54.150 54.569 -0.419 RESID 47 (Q): CB 31.070 31.070 31.612 -0.542 RESID 47 (Q): H 7.841 7.841 7.769 0.072 RESID 48 (E): N 123.081 123.081 119.060 4.021 RESID 48 (E): HA 4.739 4.739 5.388 -0.649 RESID 48 (E): C 175.877 175.877 175.362 0.515 RESID 48 (E): CA 56.170 56.170 54.733 1.437 RESID 48 (E): CB 30.730 30.730 32.418 -1.688 RESID 48 (E): H 8.505 8.505 8.693 -0.188 RESID 49 (Y): N 124.226 124.226 118.078 6.148 RESID 49 (Y): HA 4.760 4.760 4.729 0.031 RESID 49 (Y): C 174.098 174.098 173.961 0.137 RESID 49 (Y): CA 56.860 56.860 55.824 1.036 RESID 49 (Y): CB 41.520 41.520 40.357 1.163 RESID 49 (Y): H 9.086 9.086 8.582 0.504 RESID 50 (L): N 123.506 123.506 126.451 -2.945 RESID 50 (L): HA 4.841 4.841 4.591 0.250 RESID 50 (L): C 174.459 174.459 175.135 -0.676 RESID 50 (L): CA 53.840 53.840 54.799 -0.959 RESID 50 (L): CB 43.930 43.930 42.506 1.424 RESID 50 (L): H 9.147 9.147 8.305 0.842 RESID 51 (L): N 129.785 129.785 129.389 0.396 RESID 51 (L): HA 5.233 5.233 5.274 -0.041 RESID 51 (L): C 174.246 174.246 174.252 -0.006 RESID 51 (L): CA 52.940 52.940 52.941 -0.001 RESID 51 (L): CB 43.890 43.890 45.128 -1.238 RESID 51 (L): H 8.803 8.803 8.638 0.165 RESID 52 (R): N 121.867 121.867 123.968 -2.101 RESID 52 (R): HA 5.292 5.292 5.175 0.117 RESID 52 (R): C 173.561 173.561 175.229 -1.668 RESID 52 (R): CA 53.220 53.220 53.461 -0.241 RESID 52 (R): CB 34.560 34.560 33.544 1.016 RESID 52 (R): H 8.740 8.740 8.691 0.049 RESID 53 (K): N 118.467 118.467 125.947 -7.480 RESID 53 (K): HA 5.160 5.160 4.715 0.445 RESID 53 (K): C 176.879 176.879 176.658 0.221 RESID 53 (K): CA 53.660 53.660 56.104 -2.444 RESID 53 (K): CB 33.800 33.800 32.308 1.492 RESID 53 (K): H 7.912 7.912 8.295 -0.383 RESID 54 (T): N 114.428 114.428 117.599 -3.171 RESID 54 (T): HA 4.703 4.703 4.338 0.365 RESID 54 (T): CA 59.430 59.430 62.163 -2.733 RESID 54 (T): CB 71.730 71.730 70.136 1.594 RESID 54 (T): H 8.753 8.753 8.424 0.329 RESID 56 (A): HA 4.355 4.355 4.276 0.079 RESID 56 (A): C 177.569 177.569 177.554 0.015 RESID 56 (A): CA 52.030 52.030 52.470 -0.440 RESID 56 (A): CB 18.900 18.900 18.752 0.148 RESID 57 (G): N 106.509 106.509 105.263 1.246 RESID 57 (G): C 174.678 174.678 173.807 0.871 RESID 57 (G): CA 45.600 45.600 44.730 0.870 RESID 57 (G): H 7.961 7.961 7.841 0.120 RESID 58 (K): N 118.787 118.787 118.687 0.100 RESID 58 (K): HA 4.628 4.628 4.677 -0.049 RESID 58 (K): C 174.755 174.755 174.869 -0.114 RESID 58 (K): CA 54.660 54.660 54.224 0.436 RESID 58 (K): CB 33.950 33.950 36.642 -2.692 RESID 58 (K): H 7.064 7.064 7.917 -0.853 RESID 59 (L): N 117.082 117.082 119.834 -2.752 RESID 59 (L): HA 4.780 4.780 5.192 -0.412 RESID 59 (L): C 174.903 174.903 176.132 -1.229 RESID 59 (L): CA 53.120 53.120 53.394 -0.274 RESID 59 (L): CB 44.090 44.090 43.999 0.091 RESID 59 (L): H 6.661 6.661 8.290 -1.629 RESID 60 (L): N 121.360 121.360 125.073 -3.713 RESID 60 (L): HA 4.355 4.355 4.691 -0.336 RESID 60 (L): C 174.005 174.005 174.532 -0.527 RESID 60 (L): CA 53.830 53.830 54.311 -0.481 RESID 60 (L): CB 47.040 47.040 45.382 1.658 RESID 60 (L): H 8.457 8.457 8.494 -0.037 RESID 61 (L): N 127.886 127.886 129.507 -1.621 RESID 61 (L): HA 5.446 5.446 5.178 0.268 RESID 61 (L): C 175.910 175.910 176.532 -0.622 RESID 61 (L): CA 53.280 53.280 54.295 -1.015 RESID 61 (L): CB 45.970 45.970 42.281 3.689 RESID 61 (L): H 8.556 8.556 8.608 -0.052 RESID 62 (T): N 120.607 120.607 116.699 3.908 RESID 62 (T): HA 4.749 4.749 4.692 0.057 RESID 62 (T): C 171.903 171.903 172.579 -0.676 RESID 62 (T): CA 60.240 60.240 60.172 0.068 RESID 62 (T): CB 71.970 71.970 71.029 0.940 RESID 62 (T): H 9.281 9.281 9.150 0.131 N HA C CA CB H RESID 4 (M): 0.417 0.209 1.318 0.048 -0.257 0.505 RESID 5 (D): -3.177 -0.146 0.320 -0.049 -0.458 -0.182 RESID 6 (N): -3.327 -0.274 0.515 0.723 -1.526 -0.304 RESID 7 (T): -4.116 -0.113 0.220 0.108 -0.022 -0.349 RESID 8 (E): -2.935 -0.393 0.047 1.010 -0.728 -0.118 RESID 9 (L): 5.614 -0.191 ----- 0.279 0.333 -0.275 RESID 10 (P): ----- -0.035 0.174 -0.343 1.111 ----- RESID 11 (H): -4.331 0.017 ----- -0.589 -0.192 -0.219 RESID 12 (P): ----- -0.390 1.298 0.565 -0.904 ----- RESID 13 (K): 0.885 -0.150 1.650 0.315 -0.682 0.294 RESID 14 (E): -1.654 0.031 1.237 -0.076 0.230 -0.184 RESID 15 (I): -3.020 -0.051 -0.268 -0.619 0.961 -0.356 RESID 16 (D): -2.182 0.035 0.962 -0.103 -0.783 -0.308 RESID 17 (N): 0.832 -0.126 1.139 0.481 0.320 -0.163 RESID 18 (E): 0.128 0.001 0.460 -0.066 -0.010 0.580 RESID 19 (T): -4.967 -0.388 0.021 0.439 0.439 -0.369 RESID 20 (L): -0.930 -0.178 -0.591 0.086 -0.445 -0.231 RESID 21 (L): 1.799 -0.012 ----- -0.415 0.378 -0.144 RESID 22 (P): ----- -0.098 -0.157 0.326 -0.117 ----- RESID 23 (A): 1.953 0.194 1.016 -1.912 0.144 -0.450 RESID 24 (A): 5.567 -0.121 1.842 0.325 -1.510 0.642 RESID 25 (E): -0.213 -0.203 0.449 1.270 0.456 -0.124 RESID 26 (R): 1.157 0.015 -0.750 0.601 1.869 0.583 RESID 27 (R): -3.207 1.025 -0.882 -1.853 5.385 0.080 RESID 28 (V): 0.447 -0.049 -2.079 0.301 0.824 0.768 RESID 29 (N): 3.572 0.249 0.235 -1.312 1.175 0.228 RESID 30 (S): 5.163 -0.282 -0.460 0.351 -1.999 0.816 RESID 31 (Q): 0.265 -0.081 0.792 0.826 -0.120 0.550 RESID 32 (A): -1.870 -0.356 -0.079 2.131 0.157 -0.291 RESID 33 (L): 1.246 0.196 -0.280 -0.858 2.679 -0.166 RESID 34 (L): 0.319 -0.877 -0.189 1.191 -1.597 0.286 RESID 35 (G): -3.095 ----- ----- -0.610 ----- -0.424 RESID 36 (P): ----- -0.149 0.815 0.481 -0.279 ----- RESID 37 (D): -3.816 -0.077 -0.422 -1.598 -0.902 0.431 RESID 38 (G): 0.817 ----- -1.142 1.242 ----- -0.122 RESID 39 (K): -4.350 0.186 0.149 0.092 3.654 -0.362 RESID 40 (V): 4.392 -0.362 -2.915 2.013 -0.617 0.478 RESID 41 (I): 6.969 0.538 0.137 -0.989 0.736 0.088 RESID 42 (I): -1.978 0.637 0.656 -1.382 2.162 0.761 RESID 43 (D): -1.686 -0.350 0.927 1.234 -0.390 0.105 RESID 44 (H): 0.167 0.413 0.266 -2.157 0.342 0.542 RESID 45 (N): 1.748 -0.204 -0.464 -0.298 -0.188 0.339 RESID 46 (G): 2.075 ----- -0.003 0.341 ----- 0.198 RESID 47 (Q): 1.225 -0.145 0.348 -0.419 -0.542 0.072 RESID 48 (E): 4.021 -0.649 0.515 1.437 -1.688 -0.188 RESID 49 (Y): 6.148 0.031 0.137 1.036 1.163 0.504 RESID 50 (L): -2.945 0.250 -0.676 -0.959 1.424 0.842 RESID 51 (L): 0.396 -0.041 -0.006 -0.001 -1.238 0.165 RESID 52 (R): -2.101 0.117 -1.668 -0.241 1.016 0.049 RESID 53 (K): -7.480 0.445 0.221 -2.444 1.492 -0.383 RESID 54 (T): -3.171 0.365 ----- -2.733 1.594 0.329 RESID 56 (A): ----- 0.079 0.015 -0.440 0.148 ----- RESID 57 (G): 1.246 ----- 0.871 0.870 ----- 0.120 RESID 58 (K): 0.100 -0.049 -0.114 0.436 -2.692 -0.853 RESID 59 (L): -2.752 -0.412 -1.229 -0.274 0.091 -1.629 RESID 60 (L): -3.713 -0.336 -0.527 -0.481 1.658 -0.037 RESID 61 (L): -1.621 0.268 -0.622 -1.015 3.689 -0.052 RESID 62 (T): 3.908 0.057 -0.676 0.068 0.940 0.131 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 53 Average Difference: 0.228 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 63 Average Difference: -0.013 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 54 Average Difference: -0.029 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 59 Average Difference: 0.067 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 55 Average Difference: -0.315 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 53 Average Difference: -0.042 +/- 0.454 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 3.998 0.288 RESID 3 (R): C 176.261 176.261 175.766 0.495 RESID 3 (R): CA 56.230 56.230 58.078 -1.848 RESID 3 (R): CB 30.760 30.760 29.261 1.499 RESID 4 (M): N 121.127 121.127 120.326 0.801 RESID 4 (M): HA 4.392 4.392 4.660 -0.268 RESID 4 (M): C 175.779 175.779 175.682 0.097 RESID 4 (M): CA 55.440 55.440 54.969 0.471 RESID 4 (M): CB 32.820 32.820 34.571 -1.751 RESID 4 (M): H 8.318 8.318 8.185 0.133 RESID 5 (D): N 121.087 121.087 124.650 -3.563 RESID 5 (D): HA 4.522 4.522 4.452 0.070 RESID 5 (D): C 175.850 175.850 176.617 -0.767 RESID 5 (D): CA 54.220 54.220 55.976 -1.756 RESID 5 (D): CB 41.200 41.200 41.117 0.083 RESID 5 (D): H 8.247 8.247 8.581 -0.334 RESID 6 (N): N 119.267 119.267 116.643 2.624 RESID 6 (N): HA 4.664 4.664 4.604 0.060 RESID 6 (N): C 175.478 175.478 173.536 1.942 RESID 6 (N): CA 53.370 53.370 53.708 -0.338 RESID 6 (N): CB 38.520 38.520 38.772 -0.252 RESID 6 (N): H 8.320 8.320 8.079 0.241 RESID 7 (T): N 114.228 114.228 117.244 -3.016 RESID 7 (T): HA 4.179 4.179 4.523 -0.344 RESID 7 (T): C 174.476 174.476 172.896 1.580 RESID 7 (T): CA 62.340 62.340 61.023 1.317 RESID 7 (T): CB 69.650 69.650 69.837 -0.187 RESID 7 (T): H 8.111 8.111 8.195 -0.084 RESID 8 (E): N 122.962 122.962 124.656 -1.694 RESID 8 (E): HA 4.223 4.223 4.588 -0.365 RESID 8 (E): C 176.020 176.020 176.151 -0.131 RESID 8 (E): CA 56.230 56.230 55.663 0.568 RESID 8 (E): CB 30.260 30.260 30.966 -0.706 RESID 8 (E): H 8.256 8.256 8.515 -0.259 RESID 9 (L): N 124.766 124.766 125.992 -1.226 RESID 9 (L): HA 4.483 4.483 4.560 -0.077 RESID 9 (L): CA 53.170 53.170 53.213 -0.043 RESID 9 (L): CB 41.590 41.590 41.312 0.278 RESID 9 (L): H 8.130 8.130 8.396 -0.266 RESID 10 (P): HA 4.292 4.292 4.493 -0.201 RESID 10 (P): C 176.337 176.337 176.002 0.335 RESID 10 (P): CA 62.850 62.850 62.826 0.024 RESID 10 (P): CB 31.920 31.920 32.131 -0.211 RESID 11 (H): N 120.147 120.147 121.119 -0.972 RESID 11 (H): HA 4.825 4.825 4.738 0.087 RESID 11 (H): CA 53.430 53.430 54.144 -0.714 RESID 11 (H): CB 29.370 29.370 29.732 -0.362 RESID 11 (H): H 8.329 8.329 8.202 0.127 RESID 12 (P): HA 4.327 4.327 4.394 -0.067 RESID 12 (P): C 176.731 176.731 176.336 0.395 RESID 12 (P): CA 63.190 63.190 62.382 0.808 RESID 12 (P): CB 32.110 32.110 32.393 -0.283 RESID 13 (K): N 121.927 121.927 120.828 1.099 RESID 13 (K): HA 4.201 4.201 4.247 -0.046 RESID 13 (K): C 176.622 176.622 176.733 -0.111 RESID 13 (K): CA 56.600 56.600 56.452 0.148 RESID 13 (K): CB 33.020 33.020 32.394 0.626 RESID 13 (K): H 8.472 8.472 8.348 0.124 RESID 14 (E): N 122.532 122.532 123.225 -0.693 RESID 14 (E): HA 4.205 4.205 4.241 -0.036 RESID 14 (E): C 176.326 176.326 175.946 0.380 RESID 14 (E): CA 56.570 56.570 56.712 -0.142 RESID 14 (E): CB 30.100 30.100 29.462 0.638 RESID 14 (E): H 8.442 8.442 8.518 -0.076 RESID 15 (I): N 121.207 121.207 126.825 -5.618 RESID 15 (I): HA 4.067 4.067 4.232 -0.165 RESID 15 (I): C 175.680 175.680 175.439 0.241 RESID 15 (I): CA 60.960 60.960 60.504 0.456 RESID 15 (I): CB 38.850 38.850 38.830 0.020 RESID 15 (I): H 8.068 8.068 8.251 -0.183 RESID 16 (D): N 124.246 124.246 128.095 -3.849 RESID 16 (D): HA 4.524 4.524 4.704 -0.180 RESID 16 (D): C 175.965 175.965 175.945 0.020 RESID 16 (D): CA 54.550 54.550 54.218 0.332 RESID 16 (D): CB 40.970 40.970 41.692 -0.722 RESID 16 (D): H 8.284 8.284 8.659 -0.375 RESID 17 (N): N 119.667 119.667 119.695 -0.028 RESID 17 (N): HA 4.577 4.577 4.711 -0.134 RESID 17 (N): C 175.417 175.417 173.950 1.467 RESID 17 (N): CA 53.690 53.690 53.043 0.647 RESID 17 (N): CB 38.800 38.800 38.863 -0.063 RESID 17 (N): H 8.317 8.317 8.525 -0.208 RESID 18 (E): N 120.842 120.842 117.703 3.139 RESID 18 (E): HA 4.197 4.197 4.094 0.103 RESID 18 (E): C 176.704 176.704 175.307 1.397 RESID 18 (E): CA 56.770 56.770 56.642 0.127 RESID 18 (E): CB 30.100 30.100 29.203 0.898 RESID 18 (E): H 8.407 8.407 7.991 0.416 RESID 19 (T): N 115.248 115.248 116.548 -1.300 RESID 19 (T): HA 4.177 4.177 4.281 -0.104 RESID 19 (T): C 174.186 174.186 174.743 -0.557 RESID 19 (T): CA 62.250 62.250 62.547 -0.297 RESID 19 (T): CB 69.650 69.650 68.787 0.863 RESID 19 (T): H 8.074 8.074 8.288 -0.214 RESID 20 (L): N 124.826 124.826 127.063 -2.237 RESID 20 (L): HA 4.264 4.264 4.632 -0.368 RESID 20 (L): C 176.698 176.698 176.886 -0.188 RESID 20 (L): CA 54.580 54.580 54.036 0.544 RESID 20 (L): CB 42.110 42.110 42.783 -0.673 RESID 20 (L): H 8.074 8.074 8.443 -0.369 RESID 21 (L): N 124.466 124.466 121.705 2.761 RESID 21 (L): HA 4.512 4.512 4.483 0.029 RESID 21 (L): CA 52.580 52.580 53.280 -0.700 RESID 21 (L): CB 41.860 41.860 41.231 0.629 RESID 21 (L): H 8.088 8.088 8.184 -0.096 RESID 22 (P): HA 4.292 4.292 4.412 -0.120 RESID 22 (P): C 176.540 176.540 177.108 -0.568 RESID 22 (P): CA 62.910 62.910 63.204 -0.294 RESID 22 (P): CB 32.130 32.130 31.966 0.164 RESID 23 (A): N 124.451 124.451 125.198 -0.747 RESID 23 (A): HA 4.158 4.158 4.055 0.103 RESID 23 (A): C 177.005 177.005 176.359 0.646 RESID 23 (A): CA 52.230 52.230 53.733 -1.503 RESID 23 (A): CB 19.310 19.310 19.011 0.299 RESID 23 (A): H 8.314 8.314 8.474 -0.160 RESID 24 (A): N 121.792 121.792 120.081 1.711 RESID 24 (A): HA 4.256 4.256 4.431 -0.175 RESID 24 (A): C 177.065 177.065 175.527 1.538 RESID 24 (A): CA 51.850 51.850 51.582 0.268 RESID 24 (A): CB 20.300 20.300 20.356 -0.056 RESID 24 (A): H 7.994 7.994 7.455 0.539 RESID 25 (E): N 120.287 120.287 124.093 -3.806 RESID 25 (E): HA 4.126 4.126 4.233 -0.107 RESID 25 (E): C 176.233 176.233 175.313 0.920 RESID 25 (E): CA 56.810 56.810 56.349 0.461 RESID 25 (E): CB 30.240 30.240 28.883 1.357 RESID 25 (E): H 8.404 8.404 8.707 -0.303 RESID 26 (R): N 123.246 123.246 124.967 -1.721 RESID 26 (R): HA 4.335 4.335 4.516 -0.181 RESID 26 (R): C 174.514 174.514 174.917 -0.403 RESID 26 (R): CA 56.180 56.180 54.497 1.683 RESID 26 (R): CB 31.340 31.340 31.500 -0.160 RESID 26 (R): H 8.598 8.598 7.835 0.763 RESID 27 (R): N 123.563 123.563 126.937 -3.374 RESID 27 (R): HA 5.444 5.444 4.545 0.899 RESID 27 (R): C 175.308 175.308 175.972 -0.664 RESID 27 (R): CA 54.170 54.170 56.878 -2.708 RESID 27 (R): CB 34.500 34.500 29.105 5.395 RESID 27 (R): H 8.230 8.230 8.678 -0.448 RESID 28 (V): N 120.927 120.927 120.631 0.296 RESID 28 (V): HA 4.435 4.435 4.592 -0.157 RESID 28 (V): C 173.178 173.178 174.707 -1.529 RESID 28 (V): CA 59.790 59.790 59.137 0.653 RESID 28 (V): CB 35.510 35.510 34.578 0.932 RESID 28 (V): H 9.062 9.062 8.195 0.867 RESID 29 (N): N 124.526 124.526 119.410 5.116 RESID 29 (N): HA 5.153 5.153 4.856 0.297 RESID 29 (N): C 177.848 177.848 177.426 0.422 RESID 29 (N): CA 53.160 53.160 53.587 -0.427 RESID 29 (N): CB 40.090 40.090 39.486 0.604 RESID 29 (N): H 8.779 8.779 8.427 0.352 RESID 30 (S): N 123.081 123.081 117.949 5.132 RESID 30 (S): HA 3.730 3.730 4.118 -0.388 RESID 30 (S): C 175.833 175.833 176.357 -0.524 RESID 30 (S): CA 62.010 62.010 61.696 0.314 RESID 30 (S): CB 60.920 60.920 62.870 -1.950 RESID 30 (S): H 9.338 9.338 8.600 0.738 RESID 31 (Q): N 122.307 122.307 119.985 2.322 RESID 31 (Q): HA 4.033 4.033 4.137 -0.104 RESID 31 (Q): C 177.569 177.569 176.724 0.845 RESID 31 (Q): CA 58.750 58.750 57.844 0.906 RESID 31 (Q): CB 27.810 27.810 28.066 -0.256 RESID 31 (Q): H 8.938 8.938 8.606 0.332 RESID 32 (A): N 119.987 119.987 120.816 -0.829 RESID 32 (A): HA 4.228 4.228 4.626 -0.398 RESID 32 (A): C 177.908 177.908 178.210 -0.302 RESID 32 (A): CA 53.010 53.010 50.937 2.073 RESID 32 (A): CB 18.890 18.890 18.762 0.128 RESID 32 (A): H 7.477 7.477 7.589 -0.112 RESID 33 (L): N 117.867 117.867 117.476 0.391 RESID 33 (L): HA 4.122 4.122 3.989 0.133 RESID 33 (L): C 176.348 176.348 176.345 0.003 RESID 33 (L): CA 56.280 56.280 57.128 -0.848 RESID 33 (L): CB 44.670 44.670 42.166 2.504 RESID 33 (L): H 7.269 7.269 7.515 -0.246 RESID 34 (L): N 114.642 114.642 114.181 0.461 RESID 34 (L): HA 3.700 3.700 4.542 -0.842 RESID 34 (L): C 177.870 177.870 178.128 -0.258 RESID 34 (L): CA 55.400 55.400 54.260 1.140 RESID 34 (L): CB 42.350 42.350 43.845 -1.495 RESID 34 (L): H 7.915 7.915 7.595 0.320 RESID 35 (G): N 104.529 104.529 108.670 -4.141 RESID 35 (G): CA 44.610 44.610 45.710 -1.100 RESID 35 (G): H 7.650 7.650 8.178 -0.528 RESID 36 (P): HA 4.323 4.323 4.510 -0.187 RESID 36 (P): C 177.043 177.043 176.404 0.639 RESID 36 (P): CA 64.680 64.680 64.280 0.400 RESID 36 (P): CB 31.560 31.560 31.883 -0.323 RESID 37 (D): N 115.648 115.648 118.621 -2.973 RESID 37 (D): HA 4.496 4.496 4.650 -0.154 RESID 37 (D): C 177.279 177.279 177.272 0.007 RESID 37 (D): CA 53.210 53.210 55.173 -1.963 RESID 37 (D): CB 40.190 40.190 41.774 -1.584 RESID 37 (D): H 8.500 8.500 7.868 0.632 RESID 38 (G): N 107.249 107.249 107.695 -0.446 RESID 38 (G): C 172.445 172.445 172.806 -0.361 RESID 38 (G): CA 47.120 47.120 45.827 1.293 RESID 38 (G): H 8.084 8.084 8.280 -0.196 RESID 39 (K): N 115.188 115.188 117.595 -2.407 RESID 39 (K): HA 5.389 5.389 5.370 0.019 RESID 39 (K): C 175.182 175.182 174.503 0.679 RESID 39 (K): CA 54.910 54.910 55.285 -0.375 RESID 39 (K): CB 36.880 36.880 34.558 2.322 RESID 39 (K): H 7.244 7.244 7.309 -0.065 RESID 40 (V): N 120.767 120.767 115.350 5.417 RESID 40 (V): HA 4.362 4.362 4.905 -0.543 RESID 40 (V): C 171.344 171.344 173.592 -2.248 RESID 40 (V): CA 61.340 61.340 58.603 2.737 RESID 40 (V): CB 35.130 35.130 35.624 -0.494 RESID 40 (V): H 8.914 8.914 8.649 0.265 RESID 41 (I): N 127.866 127.866 119.674 8.192 RESID 41 (I): HA 4.729 4.729 4.614 0.115 RESID 41 (I): C 175.237 175.237 175.802 -0.565 RESID 41 (I): CA 59.910 59.910 60.292 -0.382 RESID 41 (I): CB 39.200 39.200 37.998 1.202 RESID 41 (I): H 8.114 8.114 7.993 0.121 RESID 42 (I): N 126.986 126.986 129.674 -2.688 RESID 42 (I): HA 4.800 4.800 4.269 0.531 RESID 42 (I): C 175.187 175.187 174.728 0.459 RESID 42 (I): CA 58.830 58.830 61.031 -2.201 RESID 42 (I): CB 39.810 39.810 38.512 1.298 RESID 42 (I): H 9.249 9.249 8.992 0.257 RESID 43 (D): N 127.951 127.951 127.673 0.278 RESID 43 (D): HA 4.971 4.971 4.889 0.082 RESID 43 (D): C 175.505 175.505 174.737 0.768 RESID 43 (D): CA 53.970 53.970 53.055 0.915 RESID 43 (D): CB 42.210 42.210 42.612 -0.402 RESID 43 (D): H 8.800 8.800 8.589 0.211 RESID 44 (H): N 126.451 126.451 126.954 -0.503 RESID 44 (H): HA 5.196 5.196 4.887 0.309 RESID 44 (H): C 174.492 174.492 174.314 0.178 RESID 44 (H): CA 54.660 54.660 56.835 -2.175 RESID 44 (H): CB 33.900 33.900 32.534 1.366 RESID 44 (H): H 9.194 9.194 8.233 0.961 RESID 45 (N): N 126.311 126.311 125.860 0.451 RESID 45 (N): HA 4.140 4.140 4.266 -0.126 RESID 45 (N): C 174.892 174.892 175.298 -0.406 RESID 45 (N): CA 53.660 53.660 53.426 0.234 RESID 45 (N): CB 37.190 37.190 37.691 -0.501 RESID 45 (N): H 9.057 9.057 8.982 0.075 RESID 46 (G): N 105.469 105.469 102.318 3.151 RESID 46 (G): C 173.945 173.945 174.235 -0.290 RESID 46 (G): CA 45.440 45.440 45.164 0.276 RESID 46 (G): H 8.686 8.686 8.669 0.017 RESID 47 (Q): N 120.007 120.007 120.746 -0.739 RESID 47 (Q): HA 4.469 4.469 4.364 0.105 RESID 47 (Q): C 174.656 174.656 174.436 0.220 RESID 47 (Q): CA 54.150 54.150 54.880 -0.730 RESID 47 (Q): CB 31.070 31.070 29.907 1.163 RESID 47 (Q): H 7.841 7.841 7.613 0.228 RESID 48 (E): N 123.081 123.081 121.712 1.369 RESID 48 (E): HA 4.739 4.739 5.219 -0.480 RESID 48 (E): C 175.877 175.877 175.359 0.518 RESID 48 (E): CA 56.170 56.170 54.178 1.992 RESID 48 (E): CB 30.730 30.730 31.645 -0.916 RESID 48 (E): H 8.505 8.505 8.460 0.045 RESID 49 (Y): N 124.226 124.226 120.434 3.792 RESID 49 (Y): HA 4.760 4.760 4.856 -0.096 RESID 49 (Y): C 174.098 174.098 174.933 -0.835 RESID 49 (Y): CA 56.860 56.860 55.278 1.582 RESID 49 (Y): CB 41.520 41.520 40.555 0.965 RESID 49 (Y): H 9.086 9.086 8.349 0.737 RESID 50 (L): N 123.506 123.506 126.491 -2.985 RESID 50 (L): HA 4.841 4.841 4.912 -0.071 RESID 50 (L): C 174.459 174.459 175.228 -0.769 RESID 50 (L): CA 53.840 53.840 54.419 -0.579 RESID 50 (L): CB 43.930 43.930 41.833 2.097 RESID 50 (L): H 9.147 9.147 8.650 0.497 RESID 51 (L): N 129.785 129.785 130.063 -0.278 RESID 51 (L): HA 5.233 5.233 5.210 0.023 RESID 51 (L): C 174.246 174.246 174.364 -0.118 RESID 51 (L): CA 52.940 52.940 53.078 -0.138 RESID 51 (L): CB 43.890 43.890 44.309 -0.418 RESID 51 (L): H 8.803 8.803 8.649 0.154 RESID 52 (R): N 121.867 121.867 124.678 -2.811 RESID 52 (R): HA 5.292 5.292 5.046 0.246 RESID 52 (R): C 173.561 173.561 175.172 -1.611 RESID 52 (R): CA 53.220 53.220 53.595 -0.375 RESID 52 (R): CB 34.560 34.560 33.402 1.158 RESID 52 (R): H 8.740 8.740 8.637 0.103 RESID 53 (K): N 118.467 118.467 125.502 -7.035 RESID 53 (K): HA 5.160 5.160 4.800 0.360 RESID 53 (K): C 176.879 176.879 176.547 0.332 RESID 53 (K): CA 53.660 53.660 56.110 -2.450 RESID 53 (K): CB 33.800 33.800 32.467 1.333 RESID 53 (K): H 7.912 7.912 8.463 -0.551 RESID 54 (T): N 114.428 114.428 116.138 -1.710 RESID 54 (T): HA 4.703 4.703 4.266 0.437 RESID 54 (T): CA 59.430 59.430 61.528 -2.098 RESID 54 (T): CB 71.730 71.730 70.239 1.491 RESID 54 (T): H 8.753 8.753 8.145 0.608 RESID 56 (A): HA 4.355 4.355 4.339 0.016 RESID 56 (A): C 177.569 177.569 177.180 0.389 RESID 56 (A): CA 52.030 52.030 51.889 0.141 RESID 56 (A): CB 18.900 18.900 18.239 0.661 RESID 57 (G): N 106.509 106.509 106.269 0.240 RESID 57 (G): C 174.678 174.678 173.815 0.863 RESID 57 (G): CA 45.600 45.600 45.126 0.474 RESID 57 (G): H 7.961 7.961 7.891 0.070 RESID 58 (K): N 118.787 118.787 118.766 0.021 RESID 58 (K): HA 4.628 4.628 4.679 -0.051 RESID 58 (K): C 174.755 174.755 175.349 -0.594 RESID 58 (K): CA 54.660 54.660 54.225 0.435 RESID 58 (K): CB 33.950 33.950 36.039 -2.089 RESID 58 (K): H 7.064 7.064 7.817 -0.753 RESID 59 (L): N 117.082 117.082 118.969 -1.887 RESID 59 (L): HA 4.780 4.780 5.176 -0.396 RESID 59 (L): C 174.903 174.903 175.762 -0.859 RESID 59 (L): CA 53.120 53.120 53.180 -0.060 RESID 59 (L): CB 44.090 44.090 44.460 -0.370 RESID 59 (L): H 6.661 6.661 8.178 -1.517 RESID 60 (L): N 121.360 121.360 121.414 -0.054 RESID 60 (L): HA 4.355 4.355 4.567 -0.212 RESID 60 (L): C 174.005 174.005 174.938 -0.933 RESID 60 (L): CA 53.830 53.830 55.107 -1.277 RESID 60 (L): CB 47.040 47.040 45.462 1.578 RESID 60 (L): H 8.457 8.457 8.364 0.093 RESID 61 (L): N 127.886 127.886 129.272 -1.386 RESID 61 (L): HA 5.446 5.446 4.666 0.780 RESID 61 (L): C 175.910 175.910 176.132 -0.222 RESID 61 (L): CA 53.280 53.280 53.958 -0.678 RESID 61 (L): CB 45.970 45.970 41.790 4.180 RESID 61 (L): H 8.556 8.556 8.479 0.077 RESID 62 (T): N 120.607 120.607 120.830 -0.223 RESID 62 (T): HA 4.749 4.749 4.839 -0.090 RESID 62 (T): C 171.903 171.903 172.775 -0.872 RESID 62 (T): CA 60.240 60.240 60.991 -0.751 RESID 62 (T): CB 71.970 71.970 71.208 0.762 RESID 62 (T): H 9.281 9.281 8.806 0.475 N HA C CA CB H RESID 4 (M): 0.801 -0.268 0.097 0.471 -1.751 0.133 RESID 5 (D): -3.563 0.070 -0.767 -1.756 0.083 -0.334 RESID 6 (N): 2.624 0.060 1.942 -0.338 -0.252 0.241 RESID 7 (T): -3.016 -0.344 1.580 1.317 -0.187 -0.084 RESID 8 (E): -1.694 -0.365 -0.131 0.568 -0.706 -0.259 RESID 9 (L): -1.226 -0.077 ----- -0.043 0.278 -0.266 RESID 10 (P): ----- -0.201 0.335 0.024 -0.211 ----- RESID 11 (H): -0.972 0.087 ----- -0.714 -0.362 0.127 RESID 12 (P): ----- -0.067 0.395 0.808 -0.283 ----- RESID 13 (K): 1.099 -0.046 -0.111 0.148 0.626 0.124 RESID 14 (E): -0.693 -0.036 0.380 -0.142 0.638 -0.076 RESID 15 (I): -5.618 -0.165 0.241 0.456 0.020 -0.183 RESID 16 (D): -3.849 -0.180 0.020 0.332 -0.722 -0.375 RESID 17 (N): -0.028 -0.134 1.467 0.647 -0.063 -0.208 RESID 18 (E): 3.139 0.103 1.397 0.127 0.898 0.416 RESID 19 (T): -1.300 -0.104 -0.557 -0.297 0.863 -0.214 RESID 20 (L): -2.237 -0.368 -0.188 0.544 -0.673 -0.369 RESID 21 (L): 2.761 0.029 ----- -0.700 0.629 -0.096 RESID 22 (P): ----- -0.120 -0.568 -0.294 0.164 ----- RESID 23 (A): -0.747 0.103 0.646 -1.503 0.299 -0.160 RESID 24 (A): 1.711 -0.175 1.538 0.268 -0.056 0.539 RESID 25 (E): -3.806 -0.107 0.920 0.461 1.357 -0.303 RESID 26 (R): -1.721 -0.181 -0.403 1.683 -0.160 0.763 RESID 27 (R): -3.374 0.899 -0.664 -2.708 5.395 -0.448 RESID 28 (V): 0.296 -0.157 -1.529 0.653 0.932 0.867 RESID 29 (N): 5.116 0.297 0.422 -0.427 0.604 0.352 RESID 30 (S): 5.132 -0.388 -0.524 0.314 -1.950 0.738 RESID 31 (Q): 2.322 -0.104 0.845 0.906 -0.256 0.332 RESID 32 (A): -0.829 -0.398 -0.302 2.073 0.128 -0.112 RESID 33 (L): 0.391 0.133 0.003 -0.848 2.504 -0.246 RESID 34 (L): 0.461 -0.842 -0.258 1.140 -1.495 0.320 RESID 35 (G): -4.141 ----- ----- -1.100 ----- -0.528 RESID 36 (P): ----- -0.187 0.639 0.400 -0.323 ----- RESID 37 (D): -2.973 -0.154 0.007 -1.963 -1.584 0.632 RESID 38 (G): -0.446 ----- -0.361 1.293 ----- -0.196 RESID 39 (K): -2.407 0.019 0.679 -0.375 2.322 -0.065 RESID 40 (V): 5.417 -0.543 -2.248 2.737 -0.494 0.265 RESID 41 (I): 8.192 0.115 -0.565 -0.382 1.202 0.121 RESID 42 (I): -2.688 0.531 0.459 -2.201 1.298 0.257 RESID 43 (D): 0.278 0.082 0.768 0.915 -0.402 0.211 RESID 44 (H): -0.503 0.309 0.178 -2.175 1.366 0.961 RESID 45 (N): 0.451 -0.126 -0.406 0.234 -0.501 0.075 RESID 46 (G): 3.151 ----- -0.290 0.276 ----- 0.017 RESID 47 (Q): -0.739 0.105 0.220 -0.730 1.163 0.228 RESID 48 (E): 1.369 -0.480 0.518 1.992 -0.916 0.045 RESID 49 (Y): 3.792 -0.096 -0.835 1.582 0.965 0.737 RESID 50 (L): -2.985 -0.071 -0.769 -0.579 2.097 0.497 RESID 51 (L): -0.278 0.023 -0.118 -0.138 -0.418 0.154 RESID 52 (R): -2.811 0.246 -1.611 -0.375 1.158 0.103 RESID 53 (K): -7.035 0.360 0.332 -2.450 1.333 -0.551 RESID 54 (T): -1.710 0.437 ----- -2.098 1.491 0.608 RESID 56 (A): ----- 0.016 0.389 0.141 0.661 ----- RESID 57 (G): 0.240 ----- 0.863 0.474 ----- 0.070 RESID 58 (K): 0.021 -0.051 -0.594 0.435 -2.089 -0.753 RESID 59 (L): -1.887 -0.396 -0.859 -0.060 -0.370 -1.517 RESID 60 (L): -0.054 -0.212 -0.933 -1.277 1.578 0.093 RESID 61 (L): -1.386 0.780 -0.222 -0.678 4.180 0.077 RESID 62 (T): -0.223 -0.090 -0.872 -0.751 0.762 0.475 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 53 Average Difference: 0.343 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 63 Average Difference: -0.017 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.813 ppm Count: 54 Average Difference: -0.020 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 59 Average Difference: 0.094 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 55 Average Difference: -0.405 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 53 Average Difference: -0.061 +/- 0.442 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.036 0.250 RESID 3 (R): C 176.261 176.261 175.529 0.732 RESID 3 (R): CA 56.230 56.230 57.855 -1.625 RESID 3 (R): CB 30.760 30.760 28.854 1.906 RESID 4 (M): N 121.127 121.127 117.965 3.162 RESID 4 (M): HA 4.392 4.392 4.600 -0.208 RESID 4 (M): C 175.779 175.779 175.399 0.380 RESID 4 (M): CA 55.440 55.440 55.617 -0.177 RESID 4 (M): CB 32.820 32.820 33.668 -0.848 RESID 4 (M): H 8.318 8.318 7.922 0.396 RESID 5 (D): N 121.087 121.087 119.948 1.139 RESID 5 (D): HA 4.522 4.522 4.797 -0.275 RESID 5 (D): C 175.850 175.850 174.804 1.046 RESID 5 (D): CA 54.220 54.220 53.561 0.659 RESID 5 (D): CB 41.200 41.200 42.611 -1.411 RESID 5 (D): H 8.247 8.247 7.908 0.339 RESID 6 (N): N 119.267 119.267 121.318 -2.051 RESID 6 (N): HA 4.664 4.664 4.918 -0.254 RESID 6 (N): C 175.478 175.478 175.305 0.173 RESID 6 (N): CA 53.370 53.370 52.334 1.036 RESID 6 (N): CB 38.520 38.520 39.570 -1.050 RESID 6 (N): H 8.320 8.320 8.361 -0.041 RESID 7 (T): N 114.228 114.228 112.207 2.021 RESID 7 (T): HA 4.179 4.179 4.358 -0.179 RESID 7 (T): C 174.476 174.476 174.408 0.068 RESID 7 (T): CA 62.340 62.340 61.788 0.552 RESID 7 (T): CB 69.650 69.650 69.474 0.176 RESID 7 (T): H 8.111 8.111 8.198 -0.087 RESID 8 (E): N 122.962 122.962 121.333 1.629 RESID 8 (E): HA 4.223 4.223 4.246 -0.023 RESID 8 (E): C 176.020 176.020 175.530 0.490 RESID 8 (E): CA 56.230 56.230 56.816 -0.586 RESID 8 (E): CB 30.260 30.260 30.040 0.220 RESID 8 (E): H 8.256 8.256 8.536 -0.280 RESID 9 (L): N 124.766 124.766 125.995 -1.229 RESID 9 (L): HA 4.483 4.483 4.673 -0.190 RESID 9 (L): CA 53.170 53.170 53.170 -0.000 RESID 9 (L): CB 41.590 41.590 40.913 0.677 RESID 9 (L): H 8.130 8.130 8.306 -0.176 RESID 10 (P): HA 4.292 4.292 4.528 -0.236 RESID 10 (P): C 176.337 176.337 176.250 0.087 RESID 10 (P): CA 62.850 62.850 62.377 0.473 RESID 10 (P): CB 31.920 31.920 32.413 -0.493 RESID 11 (H): N 120.147 120.147 117.744 2.403 RESID 11 (H): HA 4.825 4.825 4.501 0.324 RESID 11 (H): CA 53.430 53.430 55.499 -2.070 RESID 11 (H): CB 29.370 29.370 29.675 -0.305 RESID 11 (H): H 8.329 8.329 8.455 -0.126 RESID 12 (P): HA 4.327 4.327 4.663 -0.336 RESID 12 (P): C 176.731 176.731 175.799 0.932 RESID 12 (P): CA 63.190 63.190 62.439 0.751 RESID 12 (P): CB 32.110 32.110 32.967 -0.857 RESID 13 (K): N 121.927 121.927 119.248 2.679 RESID 13 (K): HA 4.201 4.201 4.388 -0.187 RESID 13 (K): C 176.622 176.622 175.711 0.911 RESID 13 (K): CA 56.600 56.600 55.635 0.965 RESID 13 (K): CB 33.020 33.020 33.213 -0.193 RESID 13 (K): H 8.472 8.472 8.182 0.290 RESID 14 (E): N 122.532 122.532 121.012 1.520 RESID 14 (E): HA 4.205 4.205 4.157 0.048 RESID 14 (E): C 176.326 176.326 176.467 -0.141 RESID 14 (E): CA 56.570 56.570 56.540 0.030 RESID 14 (E): CB 30.100 30.100 29.092 1.008 RESID 14 (E): H 8.442 8.442 8.534 -0.092 RESID 15 (I): N 121.207 121.207 127.379 -6.172 RESID 15 (I): HA 4.067 4.067 3.741 0.326 RESID 15 (I): C 175.680 175.680 176.217 -0.537 RESID 15 (I): CA 60.960 60.960 61.753 -0.793 RESID 15 (I): CB 38.850 38.850 36.107 2.743 RESID 15 (I): H 8.068 8.068 8.600 -0.532 RESID 16 (D): N 124.246 124.246 126.848 -2.602 RESID 16 (D): HA 4.524 4.524 4.140 0.384 RESID 16 (D): C 175.965 175.965 175.579 0.386 RESID 16 (D): CA 54.550 54.550 56.784 -2.234 RESID 16 (D): CB 40.970 40.970 40.160 0.810 RESID 16 (D): H 8.284 8.284 8.539 -0.255 RESID 17 (N): N 119.667 119.667 119.364 0.303 RESID 17 (N): HA 4.577 4.577 4.767 -0.190 RESID 17 (N): C 175.417 175.417 173.739 1.678 RESID 17 (N): CA 53.690 53.690 53.172 0.518 RESID 17 (N): CB 38.800 38.800 39.533 -0.733 RESID 17 (N): H 8.317 8.317 8.320 -0.003 RESID 18 (E): N 120.842 120.842 121.502 -0.660 RESID 18 (E): HA 4.197 4.197 4.505 -0.308 RESID 18 (E): C 176.704 176.704 175.998 0.706 RESID 18 (E): CA 56.770 56.770 56.076 0.694 RESID 18 (E): CB 30.100 30.100 29.925 0.175 RESID 18 (E): H 8.407 8.407 8.231 0.176 RESID 19 (T): N 115.248 115.248 118.048 -2.800 RESID 19 (T): HA 4.177 4.177 4.246 -0.069 RESID 19 (T): C 174.186 174.186 175.550 -1.364 RESID 19 (T): CA 62.250 62.250 61.848 0.402 RESID 19 (T): CB 69.650 69.650 69.602 0.049 RESID 19 (T): H 8.074 8.074 8.369 -0.295 RESID 20 (L): N 124.826 124.826 121.120 3.706 RESID 20 (L): HA 4.264 4.264 4.462 -0.198 RESID 20 (L): C 176.698 176.698 177.116 -0.418 RESID 20 (L): CA 54.580 54.580 54.176 0.404 RESID 20 (L): CB 42.110 42.110 42.111 -0.001 RESID 20 (L): H 8.074 8.074 8.030 0.044 RESID 21 (L): N 124.466 124.466 121.567 2.899 RESID 21 (L): HA 4.512 4.512 4.397 0.115 RESID 21 (L): CA 52.580 52.580 53.634 -1.054 RESID 21 (L): CB 41.860 41.860 40.406 1.454 RESID 21 (L): H 8.088 8.088 8.179 -0.091 RESID 22 (P): HA 4.292 4.292 4.536 -0.244 RESID 22 (P): C 176.540 176.540 176.652 -0.112 RESID 22 (P): CA 62.910 62.910 62.302 0.608 RESID 22 (P): CB 32.130 32.130 32.153 -0.023 RESID 23 (A): N 124.451 124.451 124.074 0.377 RESID 23 (A): HA 4.158 4.158 4.201 -0.043 RESID 23 (A): C 177.005 177.005 176.302 0.703 RESID 23 (A): CA 52.230 52.230 53.167 -0.937 RESID 23 (A): CB 19.310 19.310 19.326 -0.016 RESID 23 (A): H 8.314 8.314 8.545 -0.231 RESID 24 (A): N 121.792 121.792 118.688 3.104 RESID 24 (A): HA 4.256 4.256 4.459 -0.203 RESID 24 (A): C 177.065 177.065 174.836 2.229 RESID 24 (A): CA 51.850 51.850 51.777 0.073 RESID 24 (A): CB 20.300 20.300 20.875 -0.575 RESID 24 (A): H 7.994 7.994 7.813 0.181 RESID 25 (E): N 120.287 120.287 119.775 0.512 RESID 25 (E): HA 4.126 4.126 4.397 -0.271 RESID 25 (E): C 176.233 176.233 176.127 0.106 RESID 25 (E): CA 56.810 56.810 55.605 1.205 RESID 25 (E): CB 30.240 30.240 29.999 0.241 RESID 25 (E): H 8.404 8.404 8.599 -0.195 RESID 26 (R): N 123.246 123.246 122.366 0.880 RESID 26 (R): HA 4.335 4.335 4.332 0.003 RESID 26 (R): C 174.514 174.514 175.486 -0.972 RESID 26 (R): CA 56.180 56.180 54.772 1.408 RESID 26 (R): CB 31.340 31.340 29.300 2.039 RESID 26 (R): H 8.598 8.598 8.051 0.547 RESID 27 (R): N 123.563 123.563 126.914 -3.351 RESID 27 (R): HA 5.444 5.444 4.601 0.843 RESID 27 (R): C 175.308 175.308 176.406 -1.098 RESID 27 (R): CA 54.170 54.170 55.900 -1.730 RESID 27 (R): CB 34.500 34.500 28.912 5.588 RESID 27 (R): H 8.230 8.230 8.173 0.057 RESID 28 (V): N 120.927 120.927 119.703 1.224 RESID 28 (V): HA 4.435 4.435 4.609 -0.174 RESID 28 (V): C 173.178 173.178 175.162 -1.984 RESID 28 (V): CA 59.790 59.790 59.292 0.498 RESID 28 (V): CB 35.510 35.510 35.349 0.161 RESID 28 (V): H 9.062 9.062 8.329 0.733 RESID 29 (N): N 124.526 124.526 117.875 6.651 RESID 29 (N): HA 5.153 5.153 4.881 0.272 RESID 29 (N): C 177.848 177.848 177.152 0.696 RESID 29 (N): CA 53.160 53.160 53.738 -0.578 RESID 29 (N): CB 40.090 40.090 38.686 1.404 RESID 29 (N): H 8.779 8.779 8.553 0.226 RESID 30 (S): N 123.081 123.081 116.448 6.633 RESID 30 (S): HA 3.730 3.730 4.139 -0.409 RESID 30 (S): C 175.833 175.833 176.310 -0.477 RESID 30 (S): CA 62.010 62.010 60.786 1.224 RESID 30 (S): CB 60.920 60.920 63.022 -2.102 RESID 30 (S): H 9.338 9.338 8.529 0.809 RESID 31 (Q): N 122.307 122.307 119.878 2.429 RESID 31 (Q): HA 4.033 4.033 4.138 -0.105 RESID 31 (Q): C 177.569 177.569 176.374 1.195 RESID 31 (Q): CA 58.750 58.750 58.172 0.578 RESID 31 (Q): CB 27.810 27.810 28.516 -0.706 RESID 31 (Q): H 8.938 8.938 8.753 0.185 RESID 32 (A): N 119.987 119.987 120.579 -0.592 RESID 32 (A): HA 4.228 4.228 4.616 -0.388 RESID 32 (A): C 177.908 177.908 177.985 -0.077 RESID 32 (A): CA 53.010 53.010 50.974 2.037 RESID 32 (A): CB 18.890 18.890 18.814 0.076 RESID 32 (A): H 7.477 7.477 7.470 0.007 RESID 33 (L): N 117.867 117.867 116.521 1.346 RESID 33 (L): HA 4.122 4.122 4.024 0.098 RESID 33 (L): C 176.348 176.348 176.384 -0.036 RESID 33 (L): CA 56.280 56.280 56.964 -0.684 RESID 33 (L): CB 44.670 44.670 41.964 2.707 RESID 33 (L): H 7.269 7.269 7.428 -0.160 RESID 34 (L): N 114.642 114.642 114.091 0.551 RESID 34 (L): HA 3.700 3.700 4.562 -0.862 RESID 34 (L): C 177.870 177.870 177.859 0.011 RESID 34 (L): CA 55.400 55.400 54.194 1.206 RESID 34 (L): CB 42.350 42.350 44.014 -1.664 RESID 34 (L): H 7.915 7.915 7.555 0.360 RESID 35 (G): N 104.529 104.529 107.697 -3.168 RESID 35 (G): CA 44.610 44.610 45.273 -0.663 RESID 35 (G): H 7.650 7.650 8.067 -0.417 RESID 36 (P): HA 4.323 4.323 4.457 -0.134 RESID 36 (P): C 177.043 177.043 176.298 0.745 RESID 36 (P): CA 64.680 64.680 64.202 0.478 RESID 36 (P): CB 31.560 31.560 31.854 -0.294 RESID 37 (D): N 115.648 115.648 119.880 -4.232 RESID 37 (D): HA 4.496 4.496 4.549 -0.053 RESID 37 (D): C 177.279 177.279 177.802 -0.523 RESID 37 (D): CA 53.210 53.210 54.814 -1.604 RESID 37 (D): CB 40.190 40.190 40.945 -0.755 RESID 37 (D): H 8.500 8.500 8.090 0.410 RESID 38 (G): N 107.249 107.249 106.521 0.728 RESID 38 (G): C 172.445 172.445 173.250 -0.805 RESID 38 (G): CA 47.120 47.120 45.600 1.520 RESID 38 (G): H 8.084 8.084 8.164 -0.080 RESID 39 (K): N 115.188 115.188 118.200 -3.012 RESID 39 (K): HA 5.389 5.389 5.208 0.181 RESID 39 (K): C 175.182 175.182 174.523 0.659 RESID 39 (K): CA 54.910 54.910 55.133 -0.223 RESID 39 (K): CB 36.880 36.880 34.229 2.651 RESID 39 (K): H 7.244 7.244 7.533 -0.289 RESID 40 (V): N 120.767 120.767 116.353 4.414 RESID 40 (V): HA 4.362 4.362 4.757 -0.395 RESID 40 (V): C 171.344 171.344 173.973 -2.629 RESID 40 (V): CA 61.340 61.340 59.530 1.810 RESID 40 (V): CB 35.130 35.130 35.824 -0.694 RESID 40 (V): H 8.914 8.914 8.713 0.201 RESID 41 (I): N 127.866 127.866 120.759 7.107 RESID 41 (I): HA 4.729 4.729 4.569 0.160 RESID 41 (I): C 175.237 175.237 175.822 -0.585 RESID 41 (I): CA 59.910 59.910 60.258 -0.348 RESID 41 (I): CB 39.200 39.200 38.656 0.544 RESID 41 (I): H 8.114 8.114 8.075 0.039 RESID 42 (I): N 126.986 126.986 129.634 -2.648 RESID 42 (I): HA 4.800 4.800 4.124 0.676 RESID 42 (I): C 175.187 175.187 174.648 0.539 RESID 42 (I): CA 58.830 58.830 61.340 -2.510 RESID 42 (I): CB 39.810 39.810 38.325 1.485 RESID 42 (I): H 9.249 9.249 9.021 0.228 RESID 43 (D): N 127.951 127.951 128.568 -0.617 RESID 43 (D): HA 4.971 4.971 4.847 0.124 RESID 43 (D): C 175.505 175.505 174.456 1.049 RESID 43 (D): CA 53.970 53.970 53.480 0.490 RESID 43 (D): CB 42.210 42.210 42.511 -0.301 RESID 43 (D): H 8.800 8.800 8.517 0.283 RESID 44 (H): N 126.451 126.451 126.312 0.139 RESID 44 (H): HA 5.196 5.196 4.820 0.376 RESID 44 (H): C 174.492 174.492 174.208 0.284 RESID 44 (H): CA 54.660 54.660 55.848 -1.188 RESID 44 (H): CB 33.900 33.900 32.404 1.496 RESID 44 (H): H 9.194 9.194 8.653 0.541 RESID 45 (N): N 126.311 126.311 126.361 -0.050 RESID 45 (N): HA 4.140 4.140 4.287 -0.147 RESID 45 (N): C 174.892 174.892 175.196 -0.304 RESID 45 (N): CA 53.660 53.660 53.340 0.320 RESID 45 (N): CB 37.190 37.190 37.884 -0.694 RESID 45 (N): H 9.057 9.057 9.005 0.052 RESID 46 (G): N 105.469 105.469 104.011 1.458 RESID 46 (G): C 173.945 173.945 174.623 -0.678 RESID 46 (G): CA 45.440 45.440 45.107 0.333 RESID 46 (G): H 8.686 8.686 8.680 0.006 RESID 47 (Q): N 120.007 120.007 120.522 -0.515 RESID 47 (Q): HA 4.469 4.469 4.353 0.116 RESID 47 (Q): C 174.656 174.656 174.065 0.591 RESID 47 (Q): CA 54.150 54.150 55.040 -0.890 RESID 47 (Q): CB 31.070 31.070 30.273 0.797 RESID 47 (Q): H 7.841 7.841 7.743 0.098 RESID 48 (E): N 123.081 123.081 118.531 4.550 RESID 48 (E): HA 4.739 4.739 5.268 -0.529 RESID 48 (E): C 175.877 175.877 175.016 0.861 RESID 48 (E): CA 56.170 56.170 54.349 1.821 RESID 48 (E): CB 30.730 30.730 32.546 -1.816 RESID 48 (E): H 8.505 8.505 8.233 0.272 RESID 49 (Y): N 124.226 124.226 119.585 4.641 RESID 49 (Y): HA 4.760 4.760 4.759 0.001 RESID 49 (Y): C 174.098 174.098 174.512 -0.414 RESID 49 (Y): CA 56.860 56.860 55.872 0.988 RESID 49 (Y): CB 41.520 41.520 41.146 0.374 RESID 49 (Y): H 9.086 9.086 8.259 0.827 RESID 50 (L): N 123.506 123.506 125.621 -2.115 RESID 50 (L): HA 4.841 4.841 4.942 -0.101 RESID 50 (L): C 174.459 174.459 174.994 -0.535 RESID 50 (L): CA 53.840 53.840 54.629 -0.789 RESID 50 (L): CB 43.930 43.930 42.285 1.645 RESID 50 (L): H 9.147 9.147 8.684 0.463 RESID 51 (L): N 129.785 129.785 129.809 -0.024 RESID 51 (L): HA 5.233 5.233 5.413 -0.180 RESID 51 (L): C 174.246 174.246 174.309 -0.063 RESID 51 (L): CA 52.940 52.940 52.830 0.110 RESID 51 (L): CB 43.890 43.890 45.016 -1.126 RESID 51 (L): H 8.803 8.803 8.898 -0.095 RESID 52 (R): N 121.867 121.867 124.448 -2.581 RESID 52 (R): HA 5.292 5.292 5.245 0.047 RESID 52 (R): C 173.561 173.561 175.310 -1.749 RESID 52 (R): CA 53.220 53.220 53.618 -0.398 RESID 52 (R): CB 34.560 34.560 33.629 0.931 RESID 52 (R): H 8.740 8.740 8.664 0.076 RESID 53 (K): N 118.467 118.467 126.093 -7.626 RESID 53 (K): HA 5.160 5.160 4.796 0.364 RESID 53 (K): C 176.879 176.879 176.790 0.089 RESID 53 (K): CA 53.660 53.660 56.074 -2.414 RESID 53 (K): CB 33.800 33.800 31.947 1.853 RESID 53 (K): H 7.912 7.912 8.533 -0.621 RESID 54 (T): N 114.428 114.428 117.965 -3.537 RESID 54 (T): HA 4.703 4.703 4.292 0.411 RESID 54 (T): CA 59.430 59.430 62.285 -2.855 RESID 54 (T): CB 71.730 71.730 70.368 1.362 RESID 54 (T): H 8.753 8.753 8.362 0.391 RESID 56 (A): HA 4.355 4.355 4.253 0.102 RESID 56 (A): C 177.569 177.569 177.688 -0.119 RESID 56 (A): CA 52.030 52.030 52.398 -0.368 RESID 56 (A): CB 18.900 18.900 18.730 0.171 RESID 57 (G): N 106.509 106.509 105.389 1.120 RESID 57 (G): C 174.678 174.678 173.765 0.913 RESID 57 (G): CA 45.600 45.600 44.743 0.857 RESID 57 (G): H 7.961 7.961 7.879 0.082 RESID 58 (K): N 118.787 118.787 118.822 -0.035 RESID 58 (K): HA 4.628 4.628 4.653 -0.025 RESID 58 (K): C 174.755 174.755 175.028 -0.273 RESID 58 (K): CA 54.660 54.660 53.994 0.666 RESID 58 (K): CB 33.950 33.950 36.255 -2.305 RESID 58 (K): H 7.064 7.064 7.851 -0.787 RESID 59 (L): N 117.082 117.082 120.431 -3.349 RESID 59 (L): HA 4.780 4.780 5.000 -0.220 RESID 59 (L): C 174.903 174.903 176.396 -1.493 RESID 59 (L): CA 53.120 53.120 53.639 -0.519 RESID 59 (L): CB 44.090 44.090 43.357 0.733 RESID 59 (L): H 6.661 6.661 8.328 -1.667 RESID 60 (L): N 121.360 121.360 125.945 -4.585 RESID 60 (L): HA 4.355 4.355 4.644 -0.289 RESID 60 (L): C 174.005 174.005 174.569 -0.564 RESID 60 (L): CA 53.830 53.830 54.351 -0.521 RESID 60 (L): CB 47.040 47.040 44.830 2.210 RESID 60 (L): H 8.457 8.457 8.578 -0.121 RESID 61 (L): N 127.886 127.886 129.422 -1.536 RESID 61 (L): HA 5.446 5.446 4.797 0.649 RESID 61 (L): C 175.910 175.910 176.439 -0.529 RESID 61 (L): CA 53.280 53.280 54.178 -0.898 RESID 61 (L): CB 45.970 45.970 41.315 4.655 RESID 61 (L): H 8.556 8.556 8.664 -0.108 RESID 62 (T): N 120.607 120.607 120.329 0.278 RESID 62 (T): HA 4.749 4.749 4.847 -0.098 RESID 62 (T): C 171.903 171.903 172.988 -1.085 RESID 62 (T): CA 60.240 60.240 60.895 -0.655 RESID 62 (T): CB 71.970 71.970 70.811 1.159 RESID 62 (T): H 9.281 9.281 9.159 0.122 N HA C CA CB H RESID 4 (M): 3.162 -0.208 0.380 -0.177 -0.848 0.396 RESID 5 (D): 1.139 -0.275 1.046 0.659 -1.411 0.339 RESID 6 (N): -2.051 -0.254 0.173 1.036 -1.050 -0.041 RESID 7 (T): 2.021 -0.179 0.068 0.552 0.176 -0.087 RESID 8 (E): 1.629 -0.023 0.490 -0.586 0.220 -0.280 RESID 9 (L): -1.229 -0.190 ----- -0.000 0.677 -0.176 RESID 10 (P): ----- -0.236 0.087 0.473 -0.493 ----- RESID 11 (H): 2.403 0.324 ----- -2.070 -0.305 -0.126 RESID 12 (P): ----- -0.336 0.932 0.751 -0.857 ----- RESID 13 (K): 2.679 -0.187 0.911 0.965 -0.193 0.290 RESID 14 (E): 1.520 0.048 -0.141 0.030 1.008 -0.092 RESID 15 (I): -6.172 0.326 -0.537 -0.793 2.743 -0.532 RESID 16 (D): -2.602 0.384 0.386 -2.234 0.810 -0.255 RESID 17 (N): 0.303 -0.190 1.678 0.518 -0.733 -0.003 RESID 18 (E): -0.660 -0.308 0.706 0.694 0.175 0.176 RESID 19 (T): -2.800 -0.069 -1.364 0.402 0.049 -0.295 RESID 20 (L): 3.706 -0.198 -0.418 0.404 -0.001 0.044 RESID 21 (L): 2.899 0.115 ----- -1.054 1.454 -0.091 RESID 22 (P): ----- -0.244 -0.112 0.608 -0.023 ----- RESID 23 (A): 0.377 -0.043 0.703 -0.937 -0.016 -0.231 RESID 24 (A): 3.104 -0.203 2.229 0.073 -0.575 0.181 RESID 25 (E): 0.512 -0.271 0.106 1.205 0.241 -0.195 RESID 26 (R): 0.880 0.003 -0.972 1.408 2.039 0.547 RESID 27 (R): -3.351 0.843 -1.098 -1.730 5.588 0.057 RESID 28 (V): 1.224 -0.174 -1.984 0.498 0.161 0.733 RESID 29 (N): 6.651 0.272 0.696 -0.578 1.404 0.226 RESID 30 (S): 6.633 -0.409 -0.477 1.224 -2.102 0.809 RESID 31 (Q): 2.429 -0.105 1.195 0.578 -0.706 0.185 RESID 32 (A): -0.592 -0.388 -0.077 2.037 0.076 0.007 RESID 33 (L): 1.346 0.098 -0.036 -0.684 2.707 -0.160 RESID 34 (L): 0.551 -0.862 0.011 1.206 -1.664 0.360 RESID 35 (G): -3.168 ----- ----- -0.663 ----- -0.417 RESID 36 (P): ----- -0.134 0.745 0.478 -0.294 ----- RESID 37 (D): -4.232 -0.053 -0.523 -1.604 -0.755 0.410 RESID 38 (G): 0.728 ----- -0.805 1.520 ----- -0.080 RESID 39 (K): -3.012 0.181 0.659 -0.223 2.651 -0.289 RESID 40 (V): 4.414 -0.395 -2.629 1.810 -0.694 0.201 RESID 41 (I): 7.107 0.160 -0.585 -0.348 0.544 0.039 RESID 42 (I): -2.648 0.676 0.539 -2.510 1.485 0.228 RESID 43 (D): -0.617 0.124 1.049 0.490 -0.301 0.283 RESID 44 (H): 0.139 0.376 0.284 -1.188 1.496 0.541 RESID 45 (N): -0.050 -0.147 -0.304 0.320 -0.694 0.052 RESID 46 (G): 1.458 ----- -0.678 0.333 ----- 0.006 RESID 47 (Q): -0.515 0.116 0.591 -0.890 0.797 0.098 RESID 48 (E): 4.550 -0.529 0.861 1.821 -1.816 0.272 RESID 49 (Y): 4.641 0.001 -0.414 0.988 0.374 0.827 RESID 50 (L): -2.115 -0.101 -0.535 -0.789 1.645 0.463 RESID 51 (L): -0.024 -0.180 -0.063 0.110 -1.126 -0.095 RESID 52 (R): -2.581 0.047 -1.749 -0.398 0.931 0.076 RESID 53 (K): -7.626 0.364 0.089 -2.414 1.853 -0.621 RESID 54 (T): -3.537 0.411 ----- -2.855 1.362 0.391 RESID 56 (A): ----- 0.102 -0.119 -0.368 0.171 ----- RESID 57 (G): 1.120 ----- 0.913 0.857 ----- 0.082 RESID 58 (K): -0.035 -0.025 -0.273 0.666 -2.305 -0.787 RESID 59 (L): -3.349 -0.220 -1.493 -0.519 0.733 -1.667 RESID 60 (L): -4.585 -0.289 -0.564 -0.521 2.210 -0.121 RESID 61 (L): -1.536 0.649 -0.529 -0.898 4.655 -0.108 RESID 62 (T): 0.278 -0.098 -1.085 -0.655 1.159 0.122 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 53 Average Difference: -0.198 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 63 Average Difference: -0.018 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 54 Average Difference: 0.024 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 59 Average Difference: 0.078 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.568 ppm Count: 55 Average Difference: -0.446 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 53 Average Difference: -0.032 +/- 0.408 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.286 4.286 4.554 -0.268 RESID 3 (R): C 176.261 176.261 175.925 0.336 RESID 3 (R): CA 56.230 56.230 56.535 -0.305 RESID 3 (R): CB 30.760 30.760 31.113 -0.353 RESID 4 (M): N 121.127 121.127 121.759 -0.632 RESID 4 (M): HA 4.392 4.392 4.646 -0.254 RESID 4 (M): C 175.779 175.779 174.600 1.179 RESID 4 (M): CA 55.440 55.440 54.841 0.599 RESID 4 (M): CB 32.820 32.820 33.947 -1.127 RESID 4 (M): H 8.318 8.318 8.178 0.140 RESID 5 (D): N 121.087 121.087 121.185 -0.098 RESID 5 (D): HA 4.522 4.522 4.775 -0.253 RESID 5 (D): C 175.850 175.850 174.509 1.341 RESID 5 (D): CA 54.220 54.220 54.072 0.149 RESID 5 (D): CB 41.200 41.200 42.426 -1.226 RESID 5 (D): H 8.247 8.247 8.322 -0.075 RESID 6 (N): N 119.267 119.267 116.910 2.357 RESID 6 (N): HA 4.664 4.664 4.822 -0.158 RESID 6 (N): C 175.478 175.478 173.913 1.565 RESID 6 (N): CA 53.370 53.370 53.393 -0.023 RESID 6 (N): CB 38.520 38.520 40.855 -2.334 RESID 6 (N): H 8.320 8.320 8.432 -0.112 RESID 7 (T): N 114.228 114.228 114.299 -0.071 RESID 7 (T): HA 4.179 4.179 4.420 -0.241 RESID 7 (T): C 174.476 174.476 174.298 0.178 RESID 7 (T): CA 62.340 62.340 62.708 -0.368 RESID 7 (T): CB 69.650 69.650 68.984 0.666 RESID 7 (T): H 8.111 8.111 8.407 -0.296 RESID 8 (E): N 122.962 122.962 126.207 -3.245 RESID 8 (E): HA 4.223 4.223 4.608 -0.385 RESID 8 (E): C 176.020 176.020 175.396 0.624 RESID 8 (E): CA 56.230 56.230 54.974 1.256 RESID 8 (E): CB 30.260 30.260 31.522 -1.262 RESID 8 (E): H 8.256 8.256 8.619 -0.363 RESID 9 (L): N 124.766 124.766 121.332 3.434 RESID 9 (L): HA 4.483 4.483 4.145 0.338 RESID 9 (L): CA 53.170 53.170 54.163 -0.993 RESID 9 (L): CB 41.590 41.590 40.740 0.850 RESID 9 (L): H 8.130 8.130 8.631 -0.501 RESID 10 (P): HA 4.292 4.292 4.453 -0.161 RESID 10 (P): C 176.337 176.337 176.011 0.326 RESID 10 (P): CA 62.850 62.850 63.032 -0.182 RESID 10 (P): CB 31.920 31.920 32.240 -0.320 RESID 11 (H): N 120.147 120.147 121.870 -1.723 RESID 11 (H): HA 4.825 4.825 4.668 0.157 RESID 11 (H): CA 53.430 53.430 54.664 -1.234 RESID 11 (H): CB 29.370 29.370 29.344 0.026 RESID 11 (H): H 8.329 8.329 8.318 0.011 RESID 12 (P): HA 4.327 4.327 4.432 -0.105 RESID 12 (P): C 176.731 176.731 176.662 0.069 RESID 12 (P): CA 63.190 63.190 63.012 0.178 RESID 12 (P): CB 32.110 32.110 32.668 -0.558 RESID 13 (K): N 121.927 121.927 123.703 -1.776 RESID 13 (K): HA 4.201 4.201 4.330 -0.129 RESID 13 (K): C 176.622 176.622 175.938 0.684 RESID 13 (K): CA 56.600 56.600 56.135 0.465 RESID 13 (K): CB 33.020 33.020 33.080 -0.060 RESID 13 (K): H 8.472 8.472 8.359 0.113 RESID 14 (E): N 122.532 122.532 118.527 4.005 RESID 14 (E): HA 4.205 4.205 4.155 0.050 RESID 14 (E): C 176.326 176.326 175.653 0.673 RESID 14 (E): CA 56.570 56.570 56.571 -0.001 RESID 14 (E): CB 30.100 30.100 30.015 0.085 RESID 14 (E): H 8.442 8.442 8.032 0.410 RESID 15 (I): N 121.207 121.207 126.790 -5.583 RESID 15 (I): HA 4.067 4.067 4.049 0.018 RESID 15 (I): C 175.680 175.680 175.201 0.479 RESID 15 (I): CA 60.960 60.960 60.910 0.050 RESID 15 (I): CB 38.850 38.850 36.649 2.201 RESID 15 (I): H 8.068 8.068 8.628 -0.560 RESID 16 (D): N 124.246 124.246 123.425 0.821 RESID 16 (D): HA 4.524 4.524 4.342 0.182 RESID 16 (D): C 175.965 175.965 175.040 0.925 RESID 16 (D): CA 54.550 54.550 54.672 -0.122 RESID 16 (D): CB 40.970 40.970 42.124 -1.154 RESID 16 (D): H 8.284 8.284 7.965 0.319 RESID 17 (N): N 119.667 119.667 121.411 -1.744 RESID 17 (N): HA 4.577 4.577 4.722 -0.145 RESID 17 (N): C 175.417 175.417 174.787 0.630 RESID 17 (N): CA 53.690 53.690 53.492 0.198 RESID 17 (N): CB 38.800 38.800 38.389 0.411 RESID 17 (N): H 8.317 8.317 8.614 -0.297 RESID 18 (E): N 120.842 120.842 123.156 -2.314 RESID 18 (E): HA 4.197 4.197 4.599 -0.402 RESID 18 (E): C 176.704 176.704 175.972 0.732 RESID 18 (E): CA 56.770 56.770 56.256 0.514 RESID 18 (E): CB 30.100 30.100 31.455 -1.355 RESID 18 (E): H 8.407 8.407 8.028 0.379 RESID 19 (T): N 115.248 115.248 115.220 0.028 RESID 19 (T): HA 4.177 4.177 4.503 -0.326 RESID 19 (T): C 174.186 174.186 173.669 0.517 RESID 19 (T): CA 62.250 62.250 61.633 0.617 RESID 19 (T): CB 69.650 69.650 69.454 0.196 RESID 19 (T): H 8.074 8.074 8.267 -0.193 RESID 20 (L): N 124.826 124.826 124.334 0.492 RESID 20 (L): HA 4.264 4.264 4.635 -0.371 RESID 20 (L): C 176.698 176.698 175.568 1.130 RESID 20 (L): CA 54.580 54.580 54.385 0.195 RESID 20 (L): CB 42.110 42.110 43.002 -0.892 RESID 20 (L): H 8.074 8.074 8.429 -0.355 RESID 21 (L): N 124.466 124.466 123.017 1.449 RESID 21 (L): HA 4.512 4.512 4.718 -0.206 RESID 21 (L): CA 52.580 52.580 53.171 -0.591 RESID 21 (L): CB 41.860 41.860 41.275 0.585 RESID 21 (L): H 8.088 8.088 8.350 -0.262 RESID 22 (P): HA 4.292 4.292 4.382 -0.090 RESID 22 (P): C 176.540 176.540 176.804 -0.264 RESID 22 (P): CA 62.910 62.910 64.279 -1.369 RESID 22 (P): CB 32.130 32.130 32.356 -0.226 RESID 23 (A): N 124.451 124.451 118.544 5.907 RESID 23 (A): HA 4.158 4.158 4.316 -0.158 RESID 23 (A): C 177.005 177.005 175.412 1.593 RESID 23 (A): CA 52.230 52.230 53.022 -0.792 RESID 23 (A): CB 19.310 19.310 18.697 0.613 RESID 23 (A): H 8.314 8.314 8.132 0.182 RESID 24 (A): N 121.792 121.792 121.898 -0.106 RESID 24 (A): HA 4.256 4.256 4.462 -0.206 RESID 24 (A): C 177.065 177.065 175.707 1.358 RESID 24 (A): CA 51.850 51.850 51.709 0.141 RESID 24 (A): CB 20.300 20.300 20.506 -0.206 RESID 24 (A): H 7.994 7.994 7.862 0.132 RESID 25 (E): N 120.287 120.287 124.244 -3.957 RESID 25 (E): HA 4.126 4.126 4.269 -0.143 RESID 25 (E): C 176.233 176.233 175.300 0.933 RESID 25 (E): CA 56.810 56.810 56.324 0.486 RESID 25 (E): CB 30.240 30.240 29.433 0.807 RESID 25 (E): H 8.404 8.404 8.707 -0.303 RESID 26 (R): N 123.246 123.246 123.877 -0.631 RESID 26 (R): HA 4.335 4.335 4.529 -0.194 RESID 26 (R): C 174.514 174.514 174.471 0.043 RESID 26 (R): CA 56.180 56.180 55.087 1.093 RESID 26 (R): CB 31.340 31.340 31.747 -0.407 RESID 26 (R): H 8.598 8.598 7.729 0.869 RESID 27 (R): N 123.563 123.563 126.962 -3.399 RESID 27 (R): HA 5.444 5.444 4.714 0.730 RESID 27 (R): C 175.308 175.308 176.023 -0.715 RESID 27 (R): CA 54.170 54.170 56.228 -2.058 RESID 27 (R): CB 34.500 34.500 29.209 5.291 RESID 27 (R): H 8.230 8.230 8.665 -0.435 RESID 28 (V): N 120.927 120.927 119.953 0.974 RESID 28 (V): HA 4.435 4.435 4.612 -0.177 RESID 28 (V): C 173.178 173.178 175.083 -1.905 RESID 28 (V): CA 59.790 59.790 59.189 0.601 RESID 28 (V): CB 35.510 35.510 34.787 0.723 RESID 28 (V): H 9.062 9.062 8.426 0.636 RESID 29 (N): N 124.526 124.526 118.355 6.171 RESID 29 (N): HA 5.153 5.153 4.950 0.203 RESID 29 (N): C 177.848 177.848 177.511 0.337 RESID 29 (N): CA 53.160 53.160 54.085 -0.925 RESID 29 (N): CB 40.090 40.090 38.868 1.222 RESID 29 (N): H 8.779 8.779 8.565 0.214 RESID 30 (S): N 123.081 123.081 117.818 5.263 RESID 30 (S): HA 3.730 3.730 4.139 -0.409 RESID 30 (S): C 175.833 175.833 176.527 -0.694 RESID 30 (S): CA 62.010 62.010 61.985 0.025 RESID 30 (S): CB 60.920 60.920 63.186 -2.266 RESID 30 (S): H 9.338 9.338 8.593 0.745 RESID 31 (Q): N 122.307 122.307 122.214 0.093 RESID 31 (Q): HA 4.033 4.033 4.126 -0.093 RESID 31 (Q): C 177.569 177.569 176.499 1.070 RESID 31 (Q): CA 58.750 58.750 58.199 0.551 RESID 31 (Q): CB 27.810 27.810 28.400 -0.590 RESID 31 (Q): H 8.938 8.938 8.724 0.214 RESID 32 (A): N 119.987 119.987 120.770 -0.783 RESID 32 (A): HA 4.228 4.228 4.618 -0.390 RESID 32 (A): C 177.908 177.908 177.816 0.092 RESID 32 (A): CA 53.010 53.010 50.959 2.051 RESID 32 (A): CB 18.890 18.890 18.694 0.196 RESID 32 (A): H 7.477 7.477 7.568 -0.091 RESID 33 (L): N 117.867 117.867 116.221 1.646 RESID 33 (L): HA 4.122 4.122 4.040 0.082 RESID 33 (L): C 176.348 176.348 176.788 -0.440 RESID 33 (L): CA 56.280 56.280 57.060 -0.781 RESID 33 (L): CB 44.670 44.670 42.014 2.656 RESID 33 (L): H 7.269 7.269 7.364 -0.095 RESID 34 (L): N 114.642 114.642 113.999 0.643 RESID 34 (L): HA 3.700 3.700 4.584 -0.884 RESID 34 (L): C 177.870 177.870 177.886 -0.016 RESID 34 (L): CA 55.400 55.400 54.066 1.334 RESID 34 (L): CB 42.350 42.350 44.040 -1.690 RESID 34 (L): H 7.915 7.915 7.603 0.312 RESID 35 (G): N 104.529 104.529 107.798 -3.269 RESID 35 (G): CA 44.610 44.610 45.332 -0.722 RESID 35 (G): H 7.650 7.650 8.016 -0.366 RESID 36 (P): HA 4.323 4.323 4.486 -0.163 RESID 36 (P): C 177.043 177.043 176.086 0.957 RESID 36 (P): CA 64.680 64.680 63.883 0.798 RESID 36 (P): CB 31.560 31.560 31.904 -0.344 RESID 37 (D): N 115.648 115.648 119.243 -3.595 RESID 37 (D): HA 4.496 4.496 4.663 -0.167 RESID 37 (D): C 177.279 177.279 176.897 0.382 RESID 37 (D): CA 53.210 53.210 55.077 -1.867 RESID 37 (D): CB 40.190 40.190 41.667 -1.478 RESID 37 (D): H 8.500 8.500 7.789 0.711 RESID 38 (G): N 107.249 107.249 106.628 0.621 RESID 38 (G): C 172.445 172.445 173.343 -0.898 RESID 38 (G): CA 47.120 47.120 46.212 0.908 RESID 38 (G): H 8.084 8.084 8.234 -0.150 RESID 39 (K): N 115.188 115.188 118.513 -3.325 RESID 39 (K): HA 5.389 5.389 5.443 -0.054 RESID 39 (K): C 175.182 175.182 175.336 -0.154 RESID 39 (K): CA 54.910 54.910 55.019 -0.109 RESID 39 (K): CB 36.880 36.880 33.730 3.150 RESID 39 (K): H 7.244 7.244 7.353 -0.109 RESID 40 (V): N 120.767 120.767 116.971 3.796 RESID 40 (V): HA 4.362 4.362 4.597 -0.235 RESID 40 (V): C 171.344 171.344 173.545 -2.201 RESID 40 (V): CA 61.340 61.340 59.609 1.731 RESID 40 (V): CB 35.130 35.130 35.632 -0.502 RESID 40 (V): H 8.914 8.914 8.619 0.295 RESID 41 (I): N 127.866 127.866 120.407 7.459 RESID 41 (I): HA 4.729 4.729 4.633 0.096 RESID 41 (I): C 175.237 175.237 175.981 -0.744 RESID 41 (I): CA 59.910 59.910 60.812 -0.902 RESID 41 (I): CB 39.200 39.200 38.083 1.117 RESID 41 (I): H 8.114 8.114 8.062 0.052 RESID 42 (I): N 126.986 126.986 129.229 -2.243 RESID 42 (I): HA 4.800 4.800 4.210 0.590 RESID 42 (I): C 175.187 175.187 175.191 -0.004 RESID 42 (I): CA 58.830 58.830 61.496 -2.666 RESID 42 (I): CB 39.810 39.810 38.429 1.381 RESID 42 (I): H 9.249 9.249 8.774 0.475 RESID 43 (D): N 127.951 127.951 128.123 -0.172 RESID 43 (D): HA 4.971 4.971 5.012 -0.041 RESID 43 (D): C 175.505 175.505 174.265 1.240 RESID 43 (D): CA 53.970 53.970 53.238 0.732 RESID 43 (D): CB 42.210 42.210 43.632 -1.422 RESID 43 (D): H 8.800 8.800 8.584 0.216 RESID 44 (H): N 126.451 126.451 126.136 0.315 RESID 44 (H): HA 5.196 5.196 4.842 0.354 RESID 44 (H): C 174.492 174.492 174.221 0.271 RESID 44 (H): CA 54.660 54.660 56.391 -1.731 RESID 44 (H): CB 33.900 33.900 32.254 1.646 RESID 44 (H): H 9.194 9.194 8.655 0.539 RESID 45 (N): N 126.311 126.311 126.394 -0.083 RESID 45 (N): HA 4.140 4.140 4.286 -0.146 RESID 45 (N): C 174.892 174.892 175.095 -0.203 RESID 45 (N): CA 53.660 53.660 53.879 -0.219 RESID 45 (N): CB 37.190 37.190 37.810 -0.620 RESID 45 (N): H 9.057 9.057 9.041 0.016 RESID 46 (G): N 105.469 105.469 103.691 1.778 RESID 46 (G): C 173.945 173.945 174.114 -0.169 RESID 46 (G): CA 45.440 45.440 44.922 0.518 RESID 46 (G): H 8.686 8.686 8.542 0.144 RESID 47 (Q): N 120.007 120.007 122.099 -2.092 RESID 47 (Q): HA 4.469 4.469 4.278 0.191 RESID 47 (Q): C 174.656 174.656 174.383 0.273 RESID 47 (Q): CA 54.150 54.150 55.135 -0.985 RESID 47 (Q): CB 31.070 31.070 29.561 1.509 RESID 47 (Q): H 7.841 7.841 7.753 0.088 RESID 48 (E): N 123.081 123.081 121.606 1.475 RESID 48 (E): HA 4.739 4.739 5.106 -0.367 RESID 48 (E): C 175.877 175.877 174.707 1.170 RESID 48 (E): CA 56.170 56.170 53.973 2.197 RESID 48 (E): CB 30.730 30.730 32.254 -1.524 RESID 48 (E): H 8.505 8.505 8.264 0.241 RESID 49 (Y): N 124.226 124.226 119.113 5.113 RESID 49 (Y): HA 4.760 4.760 4.652 0.108 RESID 49 (Y): C 174.098 174.098 173.659 0.439 RESID 49 (Y): CA 56.860 56.860 56.107 0.753 RESID 49 (Y): CB 41.520 41.520 41.649 -0.129 RESID 49 (Y): H 9.086 9.086 8.521 0.565 RESID 50 (L): N 123.506 123.506 122.014 1.492 RESID 50 (L): HA 4.841 4.841 5.038 -0.197 RESID 50 (L): C 174.459 174.459 174.662 -0.203 RESID 50 (L): CA 53.840 53.840 53.666 0.174 RESID 50 (L): CB 43.930 43.930 44.183 -0.253 RESID 50 (L): H 9.147 9.147 8.869 0.278 RESID 51 (L): N 129.785 129.785 129.112 0.673 RESID 51 (L): HA 5.233 5.233 5.180 0.053 RESID 51 (L): C 174.246 174.246 174.077 0.169 RESID 51 (L): CA 52.940 52.940 53.069 -0.130 RESID 51 (L): CB 43.890 43.890 45.326 -1.436 RESID 51 (L): H 8.803 8.803 8.813 -0.010 RESID 52 (R): N 121.867 121.867 124.625 -2.758 RESID 52 (R): HA 5.292 5.292 5.090 0.202 RESID 52 (R): C 173.561 173.561 175.160 -1.599 RESID 52 (R): CA 53.220 53.220 53.492 -0.272 RESID 52 (R): CB 34.560 34.560 33.201 1.359 RESID 52 (R): H 8.740 8.740 8.630 0.110 RESID 53 (K): N 118.467 118.467 126.409 -7.942 RESID 53 (K): HA 5.160 5.160 4.699 0.461 RESID 53 (K): C 176.879 176.879 176.656 0.223 RESID 53 (K): CA 53.660 53.660 56.117 -2.457 RESID 53 (K): CB 33.800 33.800 32.752 1.048 RESID 53 (K): H 7.912 7.912 8.173 -0.261 RESID 54 (T): N 114.428 114.428 116.494 -2.066 RESID 54 (T): HA 4.703 4.703 4.410 0.293 RESID 54 (T): CA 59.430 59.430 61.117 -1.688 RESID 54 (T): CB 71.730 71.730 70.396 1.334 RESID 54 (T): H 8.753 8.753 8.210 0.543 RESID 56 (A): HA 4.355 4.355 4.301 0.054 RESID 56 (A): C 177.569 177.569 177.983 -0.414 RESID 56 (A): CA 52.030 52.030 51.944 0.086 RESID 56 (A): CB 18.900 18.900 18.619 0.281 RESID 57 (G): N 106.509 106.509 106.486 0.023 RESID 57 (G): C 174.678 174.678 174.099 0.579 RESID 57 (G): CA 45.600 45.600 45.191 0.409 RESID 57 (G): H 7.961 7.961 7.933 0.028 RESID 58 (K): N 118.787 118.787 118.756 0.031 RESID 58 (K): HA 4.628 4.628 4.703 -0.075 RESID 58 (K): C 174.755 174.755 175.263 -0.508 RESID 58 (K): CA 54.660 54.660 54.276 0.384 RESID 58 (K): CB 33.950 33.950 36.202 -2.252 RESID 58 (K): H 7.064 7.064 7.872 -0.808 RESID 59 (L): N 117.082 117.082 118.759 -1.677 RESID 59 (L): HA 4.780 4.780 5.079 -0.299 RESID 59 (L): C 174.903 174.903 175.585 -0.682 RESID 59 (L): CA 53.120 53.120 53.185 -0.065 RESID 59 (L): CB 44.090 44.090 44.593 -0.503 RESID 59 (L): H 6.661 6.661 8.166 -1.505 RESID 60 (L): N 121.360 121.360 121.089 0.271 RESID 60 (L): HA 4.355 4.355 4.567 -0.212 RESID 60 (L): C 174.005 174.005 174.838 -0.833 RESID 60 (L): CA 53.830 53.830 55.163 -1.333 RESID 60 (L): CB 47.040 47.040 45.472 1.568 RESID 60 (L): H 8.457 8.457 8.353 0.104 RESID 61 (L): N 127.886 127.886 129.390 -1.504 RESID 61 (L): HA 5.446 5.446 5.181 0.265 RESID 61 (L): C 175.910 175.910 176.413 -0.503 RESID 61 (L): CA 53.280 53.280 54.107 -0.827 RESID 61 (L): CB 45.970 45.970 41.657 4.313 RESID 61 (L): H 8.556 8.556 8.506 0.050 RESID 62 (T): N 120.607 120.607 118.699 1.908 RESID 62 (T): HA 4.749 4.749 4.748 0.001 RESID 62 (T): C 171.903 171.903 173.625 -1.722 RESID 62 (T): CA 60.240 60.240 60.908 -0.668 RESID 62 (T): CB 71.970 71.970 70.652 1.318 RESID 62 (T): H 9.281 9.281 9.039 0.242 N HA C CA CB H RESID 4 (M): -0.632 -0.254 1.179 0.599 -1.127 0.140 RESID 5 (D): -0.098 -0.253 1.341 0.149 -1.226 -0.075 RESID 6 (N): 2.357 -0.158 1.565 -0.023 -2.334 -0.112 RESID 7 (T): -0.071 -0.241 0.178 -0.368 0.666 -0.296 RESID 8 (E): -3.245 -0.385 0.624 1.256 -1.262 -0.363 RESID 9 (L): 3.434 0.338 ----- -0.993 0.850 -0.501 RESID 10 (P): ----- -0.161 0.326 -0.182 -0.320 ----- RESID 11 (H): -1.723 0.157 ----- -1.234 0.026 0.011 RESID 12 (P): ----- -0.105 0.069 0.178 -0.558 ----- RESID 13 (K): -1.776 -0.129 0.684 0.465 -0.060 0.113 RESID 14 (E): 4.005 0.050 0.673 -0.001 0.085 0.410 RESID 15 (I): -5.583 0.018 0.479 0.050 2.201 -0.560 RESID 16 (D): 0.821 0.182 0.925 -0.122 -1.154 0.319 RESID 17 (N): -1.744 -0.145 0.630 0.198 0.411 -0.297 RESID 18 (E): -2.314 -0.402 0.732 0.514 -1.355 0.379 RESID 19 (T): 0.028 -0.326 0.517 0.617 0.196 -0.193 RESID 20 (L): 0.492 -0.371 1.130 0.195 -0.892 -0.355 RESID 21 (L): 1.449 -0.206 ----- -0.591 0.585 -0.262 RESID 22 (P): ----- -0.090 -0.264 -1.369 -0.226 ----- RESID 23 (A): 5.907 -0.158 1.593 -0.792 0.613 0.182 RESID 24 (A): -0.106 -0.206 1.358 0.141 -0.206 0.132 RESID 25 (E): -3.957 -0.143 0.933 0.486 0.807 -0.303 RESID 26 (R): -0.631 -0.194 0.043 1.093 -0.407 0.869 RESID 27 (R): -3.399 0.730 -0.715 -2.058 5.291 -0.435 RESID 28 (V): 0.974 -0.177 -1.905 0.601 0.723 0.636 RESID 29 (N): 6.171 0.203 0.337 -0.925 1.222 0.214 RESID 30 (S): 5.263 -0.409 -0.694 0.025 -2.266 0.745 RESID 31 (Q): 0.093 -0.093 1.070 0.551 -0.590 0.214 RESID 32 (A): -0.783 -0.390 0.092 2.051 0.196 -0.091 RESID 33 (L): 1.646 0.082 -0.440 -0.781 2.656 -0.095 RESID 34 (L): 0.643 -0.884 -0.016 1.334 -1.690 0.312 RESID 35 (G): -3.269 ----- ----- -0.722 ----- -0.366 RESID 36 (P): ----- -0.163 0.957 0.798 -0.344 ----- RESID 37 (D): -3.595 -0.167 0.382 -1.867 -1.478 0.711 RESID 38 (G): 0.621 ----- -0.898 0.908 ----- -0.150 RESID 39 (K): -3.325 -0.054 -0.154 -0.109 3.150 -0.109 RESID 40 (V): 3.796 -0.235 -2.201 1.731 -0.502 0.295 RESID 41 (I): 7.459 0.096 -0.744 -0.902 1.117 0.052 RESID 42 (I): -2.243 0.590 -0.004 -2.666 1.381 0.475 RESID 43 (D): -0.172 -0.041 1.240 0.732 -1.422 0.216 RESID 44 (H): 0.315 0.354 0.271 -1.731 1.646 0.539 RESID 45 (N): -0.083 -0.146 -0.203 -0.219 -0.620 0.016 RESID 46 (G): 1.778 ----- -0.169 0.518 ----- 0.144 RESID 47 (Q): -2.092 0.191 0.273 -0.985 1.509 0.088 RESID 48 (E): 1.475 -0.367 1.170 2.197 -1.524 0.241 RESID 49 (Y): 5.113 0.108 0.439 0.753 -0.129 0.565 RESID 50 (L): 1.492 -0.197 -0.203 0.174 -0.253 0.278 RESID 51 (L): 0.673 0.053 0.169 -0.130 -1.436 -0.010 RESID 52 (R): -2.758 0.202 -1.599 -0.272 1.359 0.110 RESID 53 (K): -7.942 0.461 0.223 -2.457 1.048 -0.261 RESID 54 (T): -2.066 0.293 ----- -1.688 1.334 0.543 RESID 56 (A): ----- 0.054 -0.414 0.086 0.281 ----- RESID 57 (G): 0.023 ----- 0.579 0.409 ----- 0.028 RESID 58 (K): 0.031 -0.075 -0.508 0.384 -2.252 -0.808 RESID 59 (L): -1.677 -0.299 -0.682 -0.065 -0.503 -1.505 RESID 60 (L): 0.271 -0.212 -0.833 -1.333 1.568 0.104 RESID 61 (L): -1.504 0.265 -0.503 -0.827 4.313 0.050 RESID 62 (T): 1.908 0.001 -1.722 -0.668 1.318 0.242 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 53 Average Difference: -0.027 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 63 Average Difference: 0.009 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 54 Average Difference: -0.142 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 59 Average Difference: 0.122 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 55 Average Difference: -0.183 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 53 Average Difference: -0.042 +/- 0.414 ppm