For BMRB entry 18492: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 120.934 -6.062 RESID 2 (T): HA 4.639 4.639 4.441 0.198 RESID 2 (T): C 175.858 175.858 175.665 0.193 RESID 2 (T): CA 59.992 59.992 62.696 -2.704 RESID 2 (T): CB 71.359 71.359 70.056 1.302 RESID 2 (T): H 9.423 9.423 8.490 0.933 RESID 3 (E): N 121.694 121.694 124.535 -2.841 RESID 3 (E): HA 4.019 4.019 4.004 0.015 RESID 3 (E): C 179.808 179.808 178.688 1.120 RESID 3 (E): CA 60.242 60.242 59.785 0.457 RESID 3 (E): CB 29.333 29.333 29.513 -0.180 RESID 3 (E): H 9.120 9.120 9.055 0.065 RESID 4 (E): N 120.617 120.617 118.712 1.905 RESID 4 (E): HA 4.102 4.102 4.067 0.035 RESID 4 (E): C 179.604 179.604 178.784 0.820 RESID 4 (E): CA 59.903 59.903 59.346 0.557 RESID 4 (E): CB 29.169 29.169 29.258 -0.089 RESID 4 (E): H 8.735 8.735 8.817 -0.082 RESID 5 (E): N 120.811 120.811 118.859 1.952 RESID 5 (E): HA 4.074 4.074 4.197 -0.123 RESID 5 (E): C 179.511 179.511 179.272 0.239 RESID 5 (E): CA 59.467 59.467 58.500 0.967 RESID 5 (E): CB 31.413 31.413 29.155 2.258 RESID 5 (E): H 7.887 7.887 7.801 0.086 RESID 6 (M): N 117.260 117.260 118.854 -1.594 RESID 6 (M): HA 3.665 3.665 4.440 -0.775 RESID 6 (M): C 178.480 178.480 179.107 -0.627 RESID 6 (M): CA 60.134 60.134 58.508 1.627 RESID 6 (M): CB 33.059 33.059 31.961 1.098 RESID 6 (M): H 8.607 8.607 8.825 -0.218 RESID 7 (G): N 106.564 106.564 106.688 -0.124 RESID 7 (G): C 177.376 177.376 175.744 1.632 RESID 7 (G): CA 47.332 47.332 47.036 0.296 RESID 7 (G): H 8.494 8.494 8.121 0.373 RESID 8 (T): N 121.127 121.127 118.571 2.556 RESID 8 (T): HA 3.956 3.956 4.102 -0.146 RESID 8 (T): C 175.895 175.895 175.913 -0.018 RESID 8 (T): CA 66.737 66.737 65.789 0.948 RESID 8 (T): CB 67.623 67.623 68.670 -1.047 RESID 8 (T): H 8.242 8.242 7.778 0.464 RESID 9 (A): N 125.226 125.226 124.289 0.937 RESID 9 (A): HA 3.879 3.879 4.292 -0.413 RESID 9 (A): C 179.361 179.361 179.042 0.319 RESID 9 (A): CA 55.744 55.744 54.969 0.774 RESID 9 (A): CB 17.689 17.689 18.223 -0.534 RESID 9 (A): H 8.605 8.605 8.155 0.450 RESID 10 (K): N 116.449 116.449 119.247 -2.798 RESID 10 (K): HA 3.894 3.894 4.079 -0.185 RESID 10 (K): C 179.264 179.264 178.549 0.715 RESID 10 (K): CA 61.254 61.254 59.343 1.911 RESID 10 (K): CB 32.192 32.192 32.230 -0.038 RESID 10 (K): H 8.149 8.149 8.087 0.062 RESID 11 (K): N 121.248 121.248 118.895 2.353 RESID 11 (K): HA 4.027 4.027 4.074 -0.047 RESID 11 (K): C 179.168 179.168 178.579 0.589 RESID 11 (K): CA 59.611 59.611 59.030 0.581 RESID 11 (K): CB 32.109 32.109 31.954 0.155 RESID 11 (K): H 7.747 7.747 7.880 -0.133 RESID 12 (G): N 108.727 108.727 107.386 1.341 RESID 12 (G): C 174.800 174.800 176.296 -1.496 RESID 12 (G): CA 49.019 49.019 47.210 1.809 RESID 12 (G): H 8.838 8.838 7.945 0.893 RESID 13 (L): N 124.189 124.189 122.360 1.829 RESID 13 (L): HA 4.089 4.089 4.472 -0.383 RESID 13 (L): C 179.023 179.023 179.246 -0.223 RESID 13 (L): CA 57.479 57.479 56.729 0.750 RESID 13 (L): CB 42.555 42.555 41.965 0.590 RESID 13 (L): H 8.520 8.520 8.085 0.435 RESID 14 (L): N 119.512 119.512 119.508 0.004 RESID 14 (L): HA 3.958 3.958 3.824 0.134 RESID 14 (L): C 178.844 178.844 178.319 0.525 RESID 14 (L): CA 57.935 57.935 57.528 0.407 RESID 14 (L): CB 41.665 41.665 42.055 -0.390 RESID 14 (L): H 7.322 7.322 7.797 -0.475 RESID 15 (E): N 117.254 117.254 117.279 -0.025 RESID 15 (E): HA 4.002 4.002 3.870 0.132 RESID 15 (E): C 178.636 178.636 178.715 -0.079 RESID 15 (E): CA 58.677 58.677 58.641 0.036 RESID 15 (E): CB 30.423 30.423 29.466 0.957 RESID 15 (E): H 7.940 7.940 8.018 -0.078 RESID 16 (H): N 113.397 113.397 115.349 -1.952 RESID 16 (H): HA 4.766 4.766 4.513 0.253 RESID 16 (H): C 176.465 176.465 176.317 0.148 RESID 16 (H): CA 55.527 55.527 56.942 -1.415 RESID 16 (H): CB 32.394 32.394 30.743 1.651 RESID 16 (H): H 8.732 8.732 7.959 0.773 RESID 17 (G): N 112.392 112.392 107.871 4.521 RESID 17 (G): C 172.914 172.914 173.892 -0.978 RESID 17 (G): CA 45.731 45.731 45.131 0.600 RESID 17 (G): H 7.475 7.475 7.485 -0.010 RESID 18 (R): N 121.605 121.605 122.614 -1.009 RESID 18 (R): HA 2.685 2.685 3.777 -1.092 RESID 18 (R): C 174.673 174.673 174.835 -0.162 RESID 18 (R): CA 54.676 54.676 54.657 0.019 RESID 18 (R): CB 27.770 27.770 29.239 -1.469 RESID 18 (R): H 7.805 7.805 8.299 -0.494 RESID 19 (N): N 118.725 118.725 120.236 -1.511 RESID 19 (N): HA 4.460 4.460 4.279 0.181 RESID 19 (N): C 175.272 175.272 175.397 -0.125 RESID 19 (N): CA 50.354 50.354 52.527 -2.173 RESID 19 (N): CB 37.174 37.174 37.942 -0.768 RESID 19 (N): H 6.939 6.939 7.424 -0.485 RESID 20 (W): N 123.054 123.054 127.324 -4.270 RESID 20 (W): HA 4.412 4.412 4.481 -0.069 RESID 20 (W): C 177.950 177.950 177.839 0.111 RESID 20 (W): CA 58.802 58.802 58.995 -0.193 RESID 20 (W): CB 30.600 30.600 28.894 1.706 RESID 20 (W): H 7.064 7.064 7.959 -0.895 RESID 21 (S): N 112.959 112.959 115.589 -2.630 RESID 21 (S): HA 4.171 4.171 4.226 -0.055 RESID 21 (S): C 176.653 176.653 176.505 0.148 RESID 21 (S): CA 61.632 61.632 61.680 -0.048 RESID 21 (S): CB 62.389 62.389 62.441 -0.052 RESID 21 (S): H 8.526 8.526 8.127 0.399 RESID 22 (A): N 124.572 124.572 124.468 0.104 RESID 22 (A): HA 3.809 3.809 3.993 -0.184 RESID 22 (A): C 180.307 180.307 179.730 0.577 RESID 22 (A): CA 54.336 54.336 54.903 -0.567 RESID 22 (A): CB 16.820 16.820 18.156 -1.336 RESID 22 (A): H 7.130 7.130 8.105 -0.975 RESID 23 (I): N 118.436 118.436 118.279 0.157 RESID 23 (I): HA 3.585 3.585 3.742 -0.157 RESID 23 (I): C 177.684 177.684 177.772 -0.088 RESID 23 (I): CA 65.871 65.871 62.421 3.450 RESID 23 (I): CB 38.452 38.452 36.611 1.841 RESID 23 (I): H 7.750 7.750 7.820 -0.070 RESID 24 (A): N 122.987 122.987 121.615 1.372 RESID 24 (A): HA 3.920 3.920 4.032 -0.112 RESID 24 (A): C 180.335 180.335 178.924 1.411 RESID 24 (A): CA 56.102 56.102 54.981 1.121 RESID 24 (A): CB 18.334 18.334 18.389 -0.055 RESID 24 (A): H 8.730 8.730 8.269 0.461 RESID 25 (R): N 117.188 117.188 118.279 -1.091 RESID 25 (R): HA 4.022 4.022 4.143 -0.121 RESID 25 (R): C 178.559 178.559 178.337 0.222 RESID 25 (R): CA 59.066 59.066 59.047 0.019 RESID 25 (R): CB 29.954 29.954 30.403 -0.449 RESID 25 (R): H 7.511 7.511 7.732 -0.221 RESID 26 (M): N 117.388 117.388 119.764 -2.376 RESID 26 (M): HA 4.029 4.029 4.234 -0.205 RESID 26 (M): C 177.655 177.655 177.579 0.076 RESID 26 (M): CA 58.926 58.926 58.846 0.080 RESID 26 (M): CB 34.267 34.267 33.090 1.177 RESID 26 (M): H 7.399 7.399 7.701 -0.302 RESID 27 (V): N 119.232 119.232 114.761 4.471 RESID 27 (V): HA 3.581 3.581 4.201 -0.620 RESID 27 (V): C 178.991 178.991 177.357 1.634 RESID 27 (V): CA 65.759 65.759 64.236 1.523 RESID 27 (V): CB 32.405 32.405 31.851 0.554 RESID 27 (V): H 8.526 8.526 8.304 0.222 RESID 28 (G): N 108.996 108.996 106.870 2.126 RESID 28 (G): C 175.739 175.739 174.855 0.884 RESID 28 (G): CA 47.250 47.250 45.130 2.120 RESID 28 (G): H 8.663 8.663 7.724 0.939 RESID 29 (S): N 112.827 112.827 112.957 -0.130 RESID 29 (S): HA 4.291 4.291 4.261 0.030 RESID 29 (S): C 173.701 173.701 173.898 -0.197 RESID 29 (S): CA 57.352 57.352 59.459 -2.107 RESID 29 (S): CB 62.198 62.198 62.027 0.171 RESID 29 (S): H 7.948 7.948 7.834 0.114 RESID 30 (K): N 119.562 119.562 119.938 -0.376 RESID 30 (K): H 6.655 6.655 7.895 -1.240 RESID 31 (T): N 111.264 111.264 115.972 -4.708 RESID 31 (T): HA 4.377 4.377 4.685 -0.308 RESID 31 (T): C 176.481 176.481 175.818 0.663 RESID 31 (T): CA 60.302 60.302 61.083 -0.781 RESID 31 (T): CB 72.012 72.012 71.259 0.753 RESID 31 (T): H 8.900 8.900 8.640 0.260 RESID 32 (V): N 121.079 121.079 127.034 -5.955 RESID 32 (V): HA 3.520 3.520 3.747 -0.227 RESID 32 (V): C 177.818 177.818 177.509 0.309 RESID 32 (V): CA 68.065 68.065 65.705 2.360 RESID 32 (V): CB 31.830 31.830 31.919 -0.089 RESID 32 (V): H 8.697 8.697 8.757 -0.060 RESID 33 (S): N 113.769 113.769 114.560 -0.791 RESID 33 (S): HA 3.995 3.995 4.112 -0.117 RESID 33 (S): C 177.346 177.346 176.426 0.920 RESID 33 (S): CA 61.640 61.640 60.987 0.653 RESID 33 (S): CB 62.431 62.431 62.508 -0.077 RESID 33 (S): H 8.334 8.334 8.277 0.057 RESID 34 (Q): N 120.084 120.084 120.979 -0.895 RESID 34 (Q): HA 4.303 4.303 4.141 0.162 RESID 34 (Q): C 180.343 180.343 178.110 2.233 RESID 34 (Q): CA 59.282 59.282 58.818 0.464 RESID 34 (Q): CB 29.562 29.562 28.634 0.928 RESID 34 (Q): H 7.781 7.781 7.875 -0.094 RESID 35 (C): N 120.950 120.950 117.776 3.174 RESID 35 (C): HA 4.459 4.459 4.389 0.070 RESID 35 (C): C 175.170 175.170 176.654 -1.484 RESID 35 (C): CA 65.582 65.582 61.155 4.427 RESID 35 (C): CB 27.114 27.114 26.853 0.261 RESID 35 (C): H 8.748 8.748 8.000 0.748 RESID 36 (K): N 120.488 120.488 121.020 -0.532 RESID 36 (K): HA 2.225 2.225 3.483 -1.258 RESID 36 (K): C 177.848 177.848 178.448 -0.600 RESID 36 (K): CA 59.461 59.461 58.897 0.564 RESID 36 (K): CB 31.934 31.934 32.025 -0.091 RESID 36 (K): H 7.790 7.790 7.443 0.347 RESID 37 (N): N 116.085 116.085 116.879 -0.794 RESID 37 (N): HA 4.424 4.424 4.591 -0.167 RESID 37 (N): C 177.149 177.149 177.684 -0.535 RESID 37 (N): CA 56.086 56.086 55.270 0.816 RESID 37 (N): CB 38.469 38.469 38.640 -0.171 RESID 37 (N): H 7.988 7.988 8.028 -0.040 RESID 38 (F): N 121.512 121.512 122.271 -0.759 RESID 38 (F): HA 3.580 3.580 4.147 -0.567 RESID 38 (F): C 175.968 175.968 176.771 -0.803 RESID 38 (F): CA 60.657 60.657 61.667 -1.010 RESID 38 (F): CB 38.861 38.861 38.876 -0.015 RESID 38 (F): H 8.117 8.117 8.432 -0.315 RESID 39 (Y): N 114.465 114.465 117.976 -3.511 RESID 39 (Y): HA 3.667 3.667 3.802 -0.135 RESID 39 (Y): CA 61.848 61.848 60.560 1.288 RESID 39 (Y): CB 38.720 38.720 37.760 0.960 RESID 39 (Y): H 7.723 7.723 7.776 -0.053 RESID 48 (L): HA 4.087 4.087 4.202 -0.115 RESID 48 (L): C 179.076 179.076 178.194 0.882 RESID 48 (L): CA 57.264 57.264 57.696 -0.432 RESID 48 (L): CB 41.152 41.152 41.450 -0.298 RESID 49 (D): N 118.908 118.908 119.436 -0.528 RESID 49 (D): HA 4.697 4.697 4.335 0.362 RESID 49 (D): C 179.483 179.483 178.113 1.370 RESID 49 (D): CA 57.486 57.486 57.834 -0.348 RESID 49 (D): CB 39.078 39.078 40.963 -1.885 RESID 49 (D): H 8.630 8.630 8.547 0.083 RESID 50 (E): N 122.261 122.261 119.887 2.374 RESID 50 (E): HA 4.122 4.122 4.166 -0.044 RESID 50 (E): C 179.120 179.120 178.930 0.190 RESID 50 (E): CA 59.381 59.381 58.671 0.710 RESID 50 (E): CB 29.183 29.183 29.335 -0.152 RESID 50 (E): H 7.906 7.906 7.597 0.309 RESID 51 (I): N 120.582 120.582 120.913 -0.331 RESID 51 (I): HA 3.794 3.794 3.737 0.057 RESID 51 (I): CA 64.729 64.729 65.356 -0.627 RESID 51 (I): CB 37.463 37.463 37.839 -0.376 RESID 51 (I): H 7.296 7.296 7.970 -0.674 RESID 52 (L): HA 4.088 4.088 4.238 -0.150 RESID 52 (L): C 180.091 180.091 179.516 0.575 RESID 52 (L): CA 57.851 57.851 57.232 0.619 RESID 52 (L): CB 41.165 41.165 40.685 0.480 RESID 53 (Q): N 121.069 121.069 119.387 1.682 RESID 53 (Q): HA 4.180 4.180 4.051 0.129 RESID 53 (Q): C 178.551 178.551 178.416 0.135 RESID 53 (Q): CA 58.801 58.801 58.720 0.081 RESID 53 (Q): CB 27.751 27.751 28.268 -0.517 RESID 53 (Q): H 8.075 8.075 8.013 0.062 RESID 54 (Q): N 119.983 119.983 118.366 1.617 RESID 54 (Q): HA 4.020 4.020 4.026 -0.006 RESID 54 (Q): C 179.376 179.376 178.506 0.870 RESID 54 (Q): CA 58.832 58.832 58.505 0.327 RESID 54 (Q): CB 28.078 28.078 28.295 -0.217 RESID 54 (Q): H 7.900 7.900 8.334 -0.434 RESID 55 (H): N 120.410 120.410 120.144 0.266 RESID 55 (H): HA 4.314 4.314 4.140 0.174 RESID 55 (H): C 176.222 176.222 177.186 -0.964 RESID 55 (H): CA 60.002 60.002 59.491 0.511 RESID 55 (H): CB 28.163 28.163 29.643 -1.480 RESID 55 (H): H 8.637 8.637 8.152 0.485 RESID 56 (K): N 120.014 120.014 119.406 0.608 RESID 56 (K): HA 3.765 3.765 3.794 -0.029 RESID 56 (K): C 179.024 179.024 178.721 0.303 RESID 56 (K): CA 59.646 59.646 59.562 0.084 RESID 56 (K): CB 32.195 32.195 32.543 -0.348 RESID 56 (K): H 7.944 7.944 7.677 0.267 RESID 57 (L): N 119.352 119.352 116.792 2.560 RESID 57 (L): HA 4.054 4.054 4.137 -0.083 RESID 57 (L): C 179.386 179.386 178.970 0.416 RESID 57 (L): CA 57.646 57.646 57.968 -0.321 RESID 57 (L): CB 41.779 41.779 41.288 0.491 RESID 57 (L): H 7.870 7.870 7.900 -0.030 RESID 58 (K): N 121.054 121.054 119.748 1.306 RESID 58 (K): HA 3.968 3.968 3.923 0.045 RESID 58 (K): C 178.872 178.872 178.918 -0.046 RESID 58 (K): CA 59.306 59.306 59.268 0.038 RESID 58 (K): CB 32.253 32.253 32.117 0.136 RESID 58 (K): H 7.943 7.943 8.148 -0.205 RESID 59 (M): N 117.676 117.676 118.593 -0.917 RESID 59 (M): HA 4.164 4.164 4.210 -0.046 RESID 59 (M): C 179.131 179.131 177.796 1.335 RESID 59 (M): CA 57.271 57.271 57.134 0.137 RESID 59 (M): CB 31.676 31.676 32.248 -0.572 RESID 59 (M): H 7.910 7.910 7.546 0.364 RESID 60 (E): N 120.695 120.695 119.282 1.413 RESID 60 (E): HA 4.000 4.000 3.886 0.114 RESID 60 (E): C 178.407 178.407 178.792 -0.385 RESID 60 (E): CA 59.278 59.278 59.819 -0.541 RESID 60 (E): CB 29.469 29.469 29.646 -0.177 RESID 60 (E): H 8.005 8.005 7.964 0.041 RESID 61 (K): N 119.944 119.944 117.797 2.147 RESID 61 (K): HA 4.074 4.074 3.997 0.077 RESID 61 (K): C 179.350 179.350 179.013 0.337 RESID 61 (K): CA 59.052 59.052 59.299 -0.247 RESID 61 (K): CB 32.241 32.241 32.156 0.085 RESID 61 (K): H 7.993 7.993 7.941 0.052 RESID 62 (E): N 119.421 119.421 118.833 0.588 RESID 62 (E): HA 4.052 4.052 4.124 -0.072 RESID 62 (E): C 178.434 178.434 178.834 -0.400 RESID 62 (E): CA 58.578 58.578 58.475 0.103 RESID 62 (E): CB 29.511 29.511 29.064 0.446 RESID 62 (E): H 8.011 8.011 7.701 0.310 RESID 63 (R): N 120.087 120.087 119.894 0.193 RESID 63 (R): HA 4.063 4.063 4.025 0.038 RESID 63 (R): C 178.289 178.289 177.835 0.454 RESID 63 (R): CA 58.729 58.729 59.387 -0.658 RESID 63 (R): CB 29.984 29.984 30.185 -0.201 RESID 63 (R): H 8.038 8.038 7.948 0.090 RESID 64 (N): N 117.835 117.835 116.531 1.304 RESID 64 (N): HA 4.526 4.526 4.589 -0.063 RESID 64 (N): C 176.397 176.397 177.774 -1.377 RESID 64 (N): CA 54.675 54.675 55.638 -0.963 RESID 64 (N): CB 38.495 38.495 38.862 -0.367 RESID 64 (N): H 8.176 8.176 7.772 0.404 RESID 65 (A): N 122.797 122.797 122.326 0.471 RESID 65 (A): HA 4.204 4.204 4.205 -0.001 RESID 65 (A): C 178.776 178.776 178.780 -0.004 RESID 65 (A): CA 53.758 53.758 54.423 -0.665 RESID 65 (A): CB 18.769 18.769 18.575 0.194 RESID 65 (A): H 7.883 7.883 7.885 -0.002 RESID 66 (R): N 118.042 118.042 115.464 2.578 RESID 66 (R): HA 4.213 4.213 4.283 -0.070 RESID 66 (R): C 177.040 177.040 177.075 -0.035 RESID 66 (R): CA 57.070 57.070 57.282 -0.212 RESID 66 (R): CB 30.385 30.385 30.483 -0.098 RESID 66 (R): H 7.855 7.855 7.667 0.188 RESID 67 (R): N 120.431 120.431 121.226 -0.795 RESID 67 (R): HA 4.214 4.214 4.465 -0.251 RESID 67 (R): C 176.547 176.547 176.344 0.203 RESID 67 (R): CA 56.886 56.886 54.563 2.323 RESID 67 (R): CB 30.325 30.325 29.024 1.301 RESID 67 (R): H 7.873 7.873 7.526 0.347 RESID 68 (K): N 121.690 121.690 118.487 3.203 RESID 68 (K): HA 4.265 4.265 4.227 0.038 RESID 68 (K): C 176.561 176.561 176.369 0.192 RESID 68 (K): CA 56.926 56.926 56.109 0.817 RESID 68 (K): CB 32.886 32.886 31.448 1.438 RESID 68 (K): H 8.040 8.040 7.990 0.050 RESID 69 (K): N 122.486 122.486 121.513 0.973 RESID 69 (K): HA 4.269 4.269 4.248 0.021 RESID 69 (K): C 176.383 176.383 175.911 0.472 RESID 69 (K): CA 56.500 56.500 56.083 0.417 RESID 69 (K): CB 33.100 33.100 29.970 3.130 RESID 69 (K): H 8.116 8.116 8.076 0.040 RESID 70 (K): N 123.589 123.589 121.707 1.882 RESID 70 (K): HA 4.247 4.247 4.413 -0.166 RESID 70 (K): C 175.618 175.618 174.646 0.972 RESID 70 (K): CA 56.693 56.693 56.055 0.638 RESID 70 (K): CB 33.089 33.089 33.817 -0.728 RESID 70 (K): H 8.247 8.247 7.898 0.349 N HA C CA CB H RESID 3 (E): -2.841 0.015 1.120 0.457 -0.180 0.065 RESID 4 (E): 1.905 0.035 0.820 0.557 -0.089 -0.082 RESID 5 (E): 1.952 -0.123 0.239 0.967 2.258 0.086 RESID 6 (M): -1.594 -0.775 -0.627 1.627 1.098 -0.218 RESID 7 (G): -0.124 ----- 1.632 0.296 ----- 0.373 RESID 8 (T): 2.556 -0.146 -0.018 0.948 -1.047 0.464 RESID 9 (A): 0.937 -0.413 0.319 0.774 -0.534 0.450 RESID 10 (K): -2.798 -0.185 0.715 1.911 -0.038 0.062 RESID 11 (K): 2.353 -0.047 0.589 0.581 0.155 -0.133 RESID 12 (G): 1.341 ----- -1.496 1.809 ----- 0.893 RESID 13 (L): 1.829 -0.383 -0.223 0.750 0.590 0.435 RESID 14 (L): 0.004 0.134 0.525 0.407 -0.390 -0.475 RESID 15 (E): -0.025 0.132 -0.079 0.036 0.957 -0.078 RESID 16 (H): -1.952 0.253 0.148 -1.415 1.651 0.773 RESID 17 (G): 4.521 ----- -0.978 0.600 ----- -0.010 RESID 18 (R): -1.009 -1.092 -0.162 0.019 -1.469 -0.494 RESID 19 (N): -1.511 0.181 -0.125 -2.173 -0.768 -0.485 RESID 20 (W): -4.270 -0.069 0.111 -0.193 1.706 -0.895 RESID 21 (S): -2.630 -0.055 0.148 -0.048 -0.052 0.399 RESID 22 (A): 0.104 -0.184 0.577 -0.567 -1.336 -0.975 RESID 23 (I): 0.157 -0.157 -0.088 3.450 1.841 -0.070 RESID 24 (A): 1.372 -0.112 1.411 1.121 -0.055 0.461 RESID 25 (R): -1.091 -0.121 0.222 0.019 -0.449 -0.221 RESID 26 (M): -2.376 -0.205 0.076 0.080 1.177 -0.302 RESID 27 (V): 4.471 -0.620 1.634 1.523 0.554 0.222 RESID 28 (G): 2.126 ----- 0.884 2.120 ----- 0.939 RESID 29 (S): -0.130 0.030 -0.197 -2.107 0.171 0.114 RESID 30 (K): -0.376 ----- ----- ----- ----- -1.240 RESID 31 (T): -4.708 -0.308 0.663 -0.781 0.753 0.260 RESID 32 (V): -5.955 -0.227 0.309 2.360 -0.089 -0.060 RESID 33 (S): -0.791 -0.117 0.920 0.653 -0.077 0.057 RESID 34 (Q): -0.895 0.162 2.233 0.464 0.928 -0.094 RESID 35 (C): 3.174 0.070 -1.484 4.427 0.261 0.748 RESID 36 (K): -0.532 -1.258 -0.600 0.564 -0.091 0.347 RESID 37 (N): -0.794 -0.167 -0.535 0.816 -0.171 -0.040 RESID 38 (F): -0.759 -0.567 -0.803 -1.010 -0.015 -0.315 RESID 39 (Y): -3.511 -0.135 ----- 1.288 0.960 -0.053 RESID 48 (L): ----- -0.115 0.882 -0.432 -0.298 ----- RESID 49 (D): -0.528 0.362 1.370 -0.348 -1.885 0.083 RESID 50 (E): 2.374 -0.044 0.190 0.710 -0.152 0.309 RESID 51 (I): -0.331 0.057 ----- -0.627 -0.376 -0.674 RESID 52 (L): ----- -0.150 0.575 0.619 0.480 ----- RESID 53 (Q): 1.682 0.129 0.135 0.081 -0.517 0.062 RESID 54 (Q): 1.617 -0.006 0.870 0.327 -0.217 -0.434 RESID 55 (H): 0.266 0.174 -0.964 0.511 -1.480 0.485 RESID 56 (K): 0.608 -0.029 0.303 0.084 -0.348 0.267 RESID 57 (L): 2.560 -0.083 0.416 -0.321 0.491 -0.030 RESID 58 (K): 1.306 0.045 -0.046 0.038 0.136 -0.205 RESID 59 (M): -0.917 -0.046 1.335 0.137 -0.572 0.364 RESID 60 (E): 1.413 0.114 -0.385 -0.541 -0.177 0.041 RESID 61 (K): 2.147 0.077 0.337 -0.247 0.085 0.052 RESID 62 (E): 0.588 -0.072 -0.400 0.103 0.446 0.310 RESID 63 (R): 0.193 0.038 0.454 -0.658 -0.201 0.090 RESID 64 (N): 1.304 -0.063 -1.377 -0.963 -0.367 0.404 RESID 65 (A): 0.471 -0.001 -0.004 -0.665 0.194 -0.002 RESID 66 (R): 2.578 -0.070 -0.035 -0.212 -0.098 0.188 RESID 67 (R): -0.795 -0.251 0.203 2.323 1.301 0.347 RESID 68 (K): 3.203 0.038 0.192 0.817 1.438 0.050 RESID 69 (K): 0.973 0.021 0.472 0.417 3.130 0.040 RESID 70 (K): 1.882 -0.166 0.972 0.638 -0.728 0.349 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 59 Average Difference: -0.079 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 64 Average Difference: 0.108 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.787 ppm Count: 58 Average Difference: -0.234 +/- 0.758 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 60 Average Difference: -0.357 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 56 Average Difference: -0.175 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 59 Average Difference: -0.067 +/- 0.434 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 118.530 -3.658 RESID 2 (T): HA 4.639 4.639 4.386 0.253 RESID 2 (T): C 175.858 175.858 175.802 0.056 RESID 2 (T): CA 59.992 59.992 61.408 -1.416 RESID 2 (T): CB 71.359 71.359 70.516 0.843 RESID 2 (T): H 9.423 9.423 8.184 1.239 RESID 3 (E): N 121.694 121.694 123.509 -1.815 RESID 3 (E): HA 4.019 4.019 3.970 0.049 RESID 3 (E): C 179.808 179.808 178.136 1.672 RESID 3 (E): CA 60.242 60.242 60.203 0.039 RESID 3 (E): CB 29.333 29.333 29.021 0.312 RESID 3 (E): H 9.120 9.120 8.960 0.160 RESID 4 (E): N 120.617 120.617 118.328 2.289 RESID 4 (E): HA 4.102 4.102 4.074 0.028 RESID 4 (E): C 179.604 179.604 178.715 0.889 RESID 4 (E): CA 59.903 59.903 59.262 0.641 RESID 4 (E): CB 29.169 29.169 28.869 0.300 RESID 4 (E): H 8.735 8.735 8.873 -0.138 RESID 5 (E): N 120.811 120.811 119.467 1.344 RESID 5 (E): HA 4.074 4.074 4.127 -0.053 RESID 5 (E): C 179.511 179.511 179.054 0.457 RESID 5 (E): CA 59.467 59.467 58.489 0.978 RESID 5 (E): CB 31.413 31.413 28.954 2.459 RESID 5 (E): H 7.887 7.887 7.838 0.049 RESID 6 (M): N 117.260 117.260 120.227 -2.967 RESID 6 (M): HA 3.665 3.665 4.234 -0.569 RESID 6 (M): C 178.480 178.480 178.319 0.161 RESID 6 (M): CA 60.134 60.134 58.646 1.488 RESID 6 (M): CB 33.059 33.059 32.819 0.240 RESID 6 (M): H 8.607 8.607 8.546 0.061 RESID 7 (G): N 106.564 106.564 106.121 0.443 RESID 7 (G): C 177.376 177.376 176.014 1.362 RESID 7 (G): CA 47.332 47.332 47.327 0.005 RESID 7 (G): H 8.494 8.494 8.113 0.381 RESID 8 (T): N 121.127 121.127 118.250 2.877 RESID 8 (T): HA 3.956 3.956 4.111 -0.155 RESID 8 (T): C 175.895 175.895 175.956 -0.061 RESID 8 (T): CA 66.737 66.737 65.830 0.907 RESID 8 (T): CB 67.623 67.623 68.476 -0.853 RESID 8 (T): H 8.242 8.242 7.906 0.336 RESID 9 (A): N 125.226 125.226 125.505 -0.279 RESID 9 (A): HA 3.879 3.879 4.030 -0.151 RESID 9 (A): C 179.361 179.361 179.077 0.284 RESID 9 (A): CA 55.744 55.744 55.402 0.342 RESID 9 (A): CB 17.689 17.689 17.924 -0.235 RESID 9 (A): H 8.605 8.605 7.978 0.627 RESID 10 (K): N 116.449 116.449 118.576 -2.127 RESID 10 (K): HA 3.894 3.894 4.022 -0.128 RESID 10 (K): C 179.264 179.264 178.690 0.574 RESID 10 (K): CA 61.254 61.254 59.352 1.903 RESID 10 (K): CB 32.192 32.192 32.212 -0.019 RESID 10 (K): H 8.149 8.149 8.194 -0.045 RESID 11 (K): N 121.248 121.248 118.845 2.403 RESID 11 (K): HA 4.027 4.027 4.090 -0.063 RESID 11 (K): C 179.168 179.168 179.086 0.082 RESID 11 (K): CA 59.611 59.611 58.683 0.928 RESID 11 (K): CB 32.109 32.109 31.994 0.116 RESID 11 (K): H 7.747 7.747 7.819 -0.072 RESID 12 (G): N 108.727 108.727 106.692 2.035 RESID 12 (G): C 174.800 174.800 176.430 -1.630 RESID 12 (G): CA 49.019 49.019 47.041 1.978 RESID 12 (G): H 8.838 8.838 7.910 0.928 RESID 13 (L): N 124.189 124.189 122.745 1.444 RESID 13 (L): HA 4.089 4.089 4.504 -0.415 RESID 13 (L): C 179.023 179.023 178.935 0.088 RESID 13 (L): CA 57.479 57.479 56.837 0.642 RESID 13 (L): CB 42.555 42.555 42.051 0.504 RESID 13 (L): H 8.520 8.520 8.114 0.406 RESID 14 (L): N 119.512 119.512 118.554 0.958 RESID 14 (L): HA 3.958 3.958 4.032 -0.074 RESID 14 (L): C 178.844 178.844 177.505 1.339 RESID 14 (L): CA 57.935 57.935 56.931 1.004 RESID 14 (L): CB 41.665 41.665 42.221 -0.556 RESID 14 (L): H 7.322 7.322 7.949 -0.627 RESID 15 (E): N 117.254 117.254 117.438 -0.184 RESID 15 (E): HA 4.002 4.002 4.140 -0.138 RESID 15 (E): C 178.636 178.636 177.822 0.814 RESID 15 (E): CA 58.677 58.677 57.606 1.071 RESID 15 (E): CB 30.423 30.423 30.198 0.225 RESID 15 (E): H 7.940 7.940 7.516 0.424 RESID 16 (H): N 113.397 113.397 116.502 -3.105 RESID 16 (H): HA 4.766 4.766 4.519 0.247 RESID 16 (H): C 176.465 176.465 176.318 0.147 RESID 16 (H): CA 55.527 55.527 57.703 -2.176 RESID 16 (H): CB 32.394 32.394 31.364 1.030 RESID 16 (H): H 8.732 8.732 7.984 0.748 RESID 17 (G): N 112.392 112.392 106.474 5.918 RESID 17 (G): C 172.914 172.914 173.476 -0.562 RESID 17 (G): CA 45.731 45.731 44.429 1.302 RESID 17 (G): H 7.475 7.475 7.883 -0.408 RESID 18 (R): N 121.605 121.605 121.665 -0.060 RESID 18 (R): HA 2.685 2.685 3.811 -1.126 RESID 18 (R): C 174.673 174.673 174.694 -0.021 RESID 18 (R): CA 54.676 54.676 55.567 -0.891 RESID 18 (R): CB 27.770 27.770 29.866 -2.096 RESID 18 (R): H 7.805 7.805 8.452 -0.647 RESID 19 (N): N 118.725 118.725 119.294 -0.569 RESID 19 (N): HA 4.460 4.460 4.411 0.049 RESID 19 (N): C 175.272 175.272 175.983 -0.711 RESID 19 (N): CA 50.354 50.354 52.731 -2.377 RESID 19 (N): CB 37.174 37.174 36.667 0.507 RESID 19 (N): H 6.939 6.939 7.805 -0.866 RESID 20 (W): N 123.054 123.054 125.418 -2.364 RESID 20 (W): HA 4.412 4.412 4.509 -0.097 RESID 20 (W): C 177.950 177.950 178.542 -0.592 RESID 20 (W): CA 58.802 58.802 59.243 -0.441 RESID 20 (W): CB 30.600 30.600 29.090 1.510 RESID 20 (W): H 7.064 7.064 8.095 -1.031 RESID 21 (S): N 112.959 112.959 115.251 -2.292 RESID 21 (S): HA 4.171 4.171 4.215 -0.044 RESID 21 (S): C 176.653 176.653 176.367 0.286 RESID 21 (S): CA 61.632 61.632 61.289 0.343 RESID 21 (S): CB 62.389 62.389 62.622 -0.233 RESID 21 (S): H 8.526 8.526 8.406 0.120 RESID 22 (A): N 124.572 124.572 124.544 0.028 RESID 22 (A): HA 3.809 3.809 4.031 -0.222 RESID 22 (A): C 180.307 180.307 179.812 0.495 RESID 22 (A): CA 54.336 54.336 54.877 -0.541 RESID 22 (A): CB 16.820 16.820 18.089 -1.269 RESID 22 (A): H 7.130 7.130 7.615 -0.485 RESID 23 (I): N 118.436 118.436 117.865 0.571 RESID 23 (I): HA 3.585 3.585 3.833 -0.248 RESID 23 (I): C 177.684 177.684 177.802 -0.118 RESID 23 (I): CA 65.871 65.871 62.038 3.833 RESID 23 (I): CB 38.452 38.452 36.483 1.970 RESID 23 (I): H 7.750 7.750 7.701 0.049 RESID 24 (A): N 122.987 122.987 122.896 0.091 RESID 24 (A): HA 3.920 3.920 4.057 -0.137 RESID 24 (A): C 180.335 180.335 179.510 0.825 RESID 24 (A): CA 56.102 56.102 55.537 0.565 RESID 24 (A): CB 18.334 18.334 18.430 -0.096 RESID 24 (A): H 8.730 8.730 8.233 0.497 RESID 25 (R): N 117.188 117.188 118.271 -1.083 RESID 25 (R): HA 4.022 4.022 4.132 -0.110 RESID 25 (R): C 178.559 178.559 178.689 -0.130 RESID 25 (R): CA 59.066 59.066 58.682 0.384 RESID 25 (R): CB 29.954 29.954 30.289 -0.335 RESID 25 (R): H 7.511 7.511 7.807 -0.296 RESID 26 (M): N 117.388 117.388 119.770 -2.382 RESID 26 (M): HA 4.029 4.029 4.170 -0.141 RESID 26 (M): C 177.655 177.655 177.673 -0.018 RESID 26 (M): CA 58.926 58.926 58.833 0.093 RESID 26 (M): CB 34.267 34.267 32.906 1.361 RESID 26 (M): H 7.399 7.399 7.716 -0.317 RESID 27 (V): N 119.232 119.232 114.292 4.940 RESID 27 (V): HA 3.581 3.581 4.228 -0.647 RESID 27 (V): C 178.991 178.991 177.319 1.672 RESID 27 (V): CA 65.759 65.759 64.543 1.216 RESID 27 (V): CB 32.405 32.405 31.607 0.798 RESID 27 (V): H 8.526 8.526 8.181 0.345 RESID 28 (G): N 108.996 108.996 107.608 1.388 RESID 28 (G): C 175.739 175.739 175.127 0.612 RESID 28 (G): CA 47.250 47.250 45.256 1.994 RESID 28 (G): H 8.663 8.663 7.847 0.816 RESID 29 (S): N 112.827 112.827 113.387 -0.560 RESID 29 (S): HA 4.291 4.291 4.068 0.223 RESID 29 (S): C 173.701 173.701 173.726 -0.025 RESID 29 (S): CA 57.352 57.352 59.367 -2.015 RESID 29 (S): CB 62.198 62.198 61.911 0.287 RESID 29 (S): H 7.948 7.948 7.832 0.116 RESID 30 (K): N 119.562 119.562 119.817 -0.255 RESID 30 (K): H 6.655 6.655 7.654 -0.999 RESID 31 (T): N 111.264 111.264 114.826 -3.562 RESID 31 (T): HA 4.377 4.377 4.220 0.157 RESID 31 (T): C 176.481 176.481 176.397 0.084 RESID 31 (T): CA 60.302 60.302 63.434 -3.132 RESID 31 (T): CB 72.012 72.012 69.110 2.902 RESID 31 (T): H 8.900 8.900 8.329 0.571 RESID 32 (V): N 121.079 121.079 125.940 -4.861 RESID 32 (V): HA 3.520 3.520 3.726 -0.206 RESID 32 (V): C 177.818 177.818 177.801 0.017 RESID 32 (V): CA 68.065 68.065 66.206 1.859 RESID 32 (V): CB 31.830 31.830 31.654 0.176 RESID 32 (V): H 8.697 8.697 8.693 0.004 RESID 33 (S): N 113.769 113.769 115.148 -1.379 RESID 33 (S): HA 3.995 3.995 4.054 -0.059 RESID 33 (S): C 177.346 177.346 176.683 0.663 RESID 33 (S): CA 61.640 61.640 61.460 0.180 RESID 33 (S): CB 62.431 62.431 62.605 -0.174 RESID 33 (S): H 8.334 8.334 8.291 0.043 RESID 34 (Q): N 120.084 120.084 120.222 -0.138 RESID 34 (Q): HA 4.303 4.303 4.175 0.128 RESID 34 (Q): C 180.343 180.343 178.234 2.109 RESID 34 (Q): CA 59.282 59.282 58.963 0.319 RESID 34 (Q): CB 29.562 29.562 28.923 0.639 RESID 34 (Q): H 7.781 7.781 7.962 -0.181 RESID 35 (C): N 120.950 120.950 117.942 3.008 RESID 35 (C): HA 4.459 4.459 4.420 0.039 RESID 35 (C): C 175.170 175.170 176.592 -1.422 RESID 35 (C): CA 65.582 65.582 60.369 5.213 RESID 35 (C): CB 27.114 27.114 27.236 -0.122 RESID 35 (C): H 8.748 8.748 7.849 0.899 RESID 36 (K): N 120.488 120.488 121.371 -0.883 RESID 36 (K): HA 2.225 2.225 3.240 -1.015 RESID 36 (K): C 177.848 177.848 178.786 -0.938 RESID 36 (K): CA 59.461 59.461 59.522 -0.061 RESID 36 (K): CB 31.934 31.934 32.147 -0.213 RESID 36 (K): H 7.790 7.790 8.061 -0.271 RESID 37 (N): N 116.085 116.085 117.976 -1.891 RESID 37 (N): HA 4.424 4.424 3.286 1.138 RESID 37 (N): C 177.149 177.149 177.079 0.070 RESID 37 (N): CA 56.086 56.086 55.391 0.695 RESID 37 (N): CB 38.469 38.469 38.279 0.190 RESID 37 (N): H 7.988 7.988 8.037 -0.049 RESID 38 (F): N 121.512 121.512 120.975 0.537 RESID 38 (F): HA 3.580 3.580 3.878 -0.298 RESID 38 (F): C 175.968 175.968 176.683 -0.715 RESID 38 (F): CA 60.657 60.657 60.061 0.596 RESID 38 (F): CB 38.861 38.861 38.098 0.763 RESID 38 (F): H 8.117 8.117 7.797 0.320 RESID 39 (Y): N 114.465 114.465 119.448 -4.983 RESID 39 (Y): HA 3.667 3.667 3.662 0.005 RESID 39 (Y): CA 61.848 61.848 61.692 0.156 RESID 39 (Y): CB 38.720 38.720 38.765 -0.045 RESID 39 (Y): H 7.723 7.723 7.336 0.387 RESID 48 (L): HA 4.087 4.087 4.169 -0.082 RESID 48 (L): C 179.076 179.076 177.936 1.140 RESID 48 (L): CA 57.264 57.264 56.859 0.405 RESID 48 (L): CB 41.152 41.152 40.882 0.271 RESID 49 (D): N 118.908 118.908 120.017 -1.109 RESID 49 (D): HA 4.697 4.697 4.447 0.250 RESID 49 (D): C 179.483 179.483 177.845 1.638 RESID 49 (D): CA 57.486 57.486 57.601 -0.115 RESID 49 (D): CB 39.078 39.078 41.123 -2.045 RESID 49 (D): H 8.630 8.630 7.783 0.847 RESID 50 (E): N 122.261 122.261 119.260 3.001 RESID 50 (E): HA 4.122 4.122 4.074 0.048 RESID 50 (E): C 179.120 179.120 178.796 0.324 RESID 50 (E): CA 59.381 59.381 59.213 0.168 RESID 50 (E): CB 29.183 29.183 29.546 -0.363 RESID 50 (E): H 7.906 7.906 7.640 0.266 RESID 51 (I): N 120.582 120.582 119.825 0.757 RESID 51 (I): HA 3.794 3.794 3.856 -0.062 RESID 51 (I): CA 64.729 64.729 64.876 -0.147 RESID 51 (I): CB 37.463 37.463 37.698 -0.235 RESID 51 (I): H 7.296 7.296 7.608 -0.312 RESID 52 (L): HA 4.088 4.088 4.336 -0.248 RESID 52 (L): C 180.091 180.091 179.603 0.488 RESID 52 (L): CA 57.851 57.851 56.535 1.315 RESID 52 (L): CB 41.165 41.165 40.486 0.679 RESID 53 (Q): N 121.069 121.069 119.879 1.190 RESID 53 (Q): HA 4.180 4.180 4.087 0.093 RESID 53 (Q): C 178.551 178.551 178.421 0.130 RESID 53 (Q): CA 58.801 58.801 58.841 -0.040 RESID 53 (Q): CB 27.751 27.751 28.317 -0.566 RESID 53 (Q): H 8.075 8.075 8.311 -0.236 RESID 54 (Q): N 119.983 119.983 118.024 1.959 RESID 54 (Q): HA 4.020 4.020 4.078 -0.058 RESID 54 (Q): C 179.376 179.376 178.653 0.723 RESID 54 (Q): CA 58.832 58.832 58.368 0.464 RESID 54 (Q): CB 28.078 28.078 28.323 -0.245 RESID 54 (Q): H 7.900 7.900 8.307 -0.407 RESID 55 (H): N 120.410 120.410 119.223 1.187 RESID 55 (H): HA 4.314 4.314 4.258 0.056 RESID 55 (H): C 176.222 176.222 176.843 -0.621 RESID 55 (H): CA 60.002 60.002 59.195 0.807 RESID 55 (H): CB 28.163 28.163 29.850 -1.687 RESID 55 (H): H 8.637 8.637 7.812 0.825 RESID 56 (K): N 120.014 120.014 118.825 1.189 RESID 56 (K): HA 3.765 3.765 4.023 -0.258 RESID 56 (K): C 179.024 179.024 178.571 0.453 RESID 56 (K): CA 59.646 59.646 59.106 0.540 RESID 56 (K): CB 32.195 32.195 32.859 -0.664 RESID 56 (K): H 7.944 7.944 7.679 0.265 RESID 57 (L): N 119.352 119.352 117.169 2.183 RESID 57 (L): HA 4.054 4.054 4.479 -0.425 RESID 57 (L): C 179.386 179.386 179.196 0.190 RESID 57 (L): CA 57.646 57.646 57.673 -0.027 RESID 57 (L): CB 41.779 41.779 41.431 0.348 RESID 57 (L): H 7.870 7.870 8.064 -0.194 RESID 58 (K): N 121.054 121.054 119.340 1.714 RESID 58 (K): HA 3.968 3.968 3.958 0.010 RESID 58 (K): C 178.872 178.872 178.881 -0.009 RESID 58 (K): CA 59.306 59.306 59.142 0.164 RESID 58 (K): CB 32.253 32.253 32.010 0.243 RESID 58 (K): H 7.943 7.943 7.868 0.075 RESID 59 (M): N 117.676 117.676 119.393 -1.717 RESID 59 (M): HA 4.164 4.164 4.176 -0.012 RESID 59 (M): C 179.131 179.131 178.020 1.111 RESID 59 (M): CA 57.271 57.271 57.290 -0.019 RESID 59 (M): CB 31.676 31.676 32.086 -0.410 RESID 59 (M): H 7.910 7.910 7.559 0.351 RESID 60 (E): N 120.695 120.695 118.528 2.167 RESID 60 (E): HA 4.000 4.000 3.966 0.034 RESID 60 (E): C 178.407 178.407 178.853 -0.446 RESID 60 (E): CA 59.278 59.278 59.420 -0.142 RESID 60 (E): CB 29.469 29.469 29.507 -0.038 RESID 60 (E): H 8.005 8.005 8.016 -0.011 RESID 61 (K): N 119.944 119.944 118.879 1.065 RESID 61 (K): HA 4.074 4.074 4.016 0.058 RESID 61 (K): C 179.350 179.350 179.069 0.281 RESID 61 (K): CA 59.052 59.052 59.279 -0.227 RESID 61 (K): CB 32.241 32.241 32.219 0.022 RESID 61 (K): H 7.993 7.993 7.717 0.276 RESID 62 (E): N 119.421 119.421 119.029 0.392 RESID 62 (E): HA 4.052 4.052 4.068 -0.016 RESID 62 (E): C 178.434 178.434 178.527 -0.093 RESID 62 (E): CA 58.578 58.578 58.620 -0.042 RESID 62 (E): CB 29.511 29.511 29.048 0.463 RESID 62 (E): H 8.011 8.011 7.746 0.265 RESID 63 (R): N 120.087 120.087 120.676 -0.589 RESID 63 (R): HA 4.063 4.063 3.911 0.152 RESID 63 (R): C 178.289 178.289 178.279 0.010 RESID 63 (R): CA 58.729 58.729 59.703 -0.974 RESID 63 (R): CB 29.984 29.984 30.163 -0.179 RESID 63 (R): H 8.038 8.038 7.590 0.448 RESID 64 (N): N 117.835 117.835 117.403 0.432 RESID 64 (N): HA 4.526 4.526 4.443 0.083 RESID 64 (N): C 176.397 176.397 177.361 -0.964 RESID 64 (N): CA 54.675 54.675 56.025 -1.350 RESID 64 (N): CB 38.495 38.495 38.101 0.394 RESID 64 (N): H 8.176 8.176 7.888 0.288 RESID 65 (A): N 122.797 122.797 121.649 1.148 RESID 65 (A): HA 4.204 4.204 4.120 0.084 RESID 65 (A): C 178.776 178.776 178.505 0.271 RESID 65 (A): CA 53.758 53.758 54.650 -0.892 RESID 65 (A): CB 18.769 18.769 18.695 0.074 RESID 65 (A): H 7.883 7.883 7.446 0.437 RESID 66 (R): N 118.042 118.042 114.607 3.435 RESID 66 (R): HA 4.213 4.213 4.233 -0.020 RESID 66 (R): C 177.040 177.040 177.876 -0.836 RESID 66 (R): CA 57.070 57.070 57.237 -0.167 RESID 66 (R): CB 30.385 30.385 30.568 -0.183 RESID 66 (R): H 7.855 7.855 7.862 -0.006 RESID 67 (R): N 120.431 120.431 118.013 2.418 RESID 67 (R): HA 4.214 4.214 4.432 -0.218 RESID 67 (R): C 176.547 176.547 176.410 0.137 RESID 67 (R): CA 56.886 56.886 55.986 0.900 RESID 67 (R): CB 30.325 30.325 30.855 -0.530 RESID 67 (R): H 7.873 7.873 7.574 0.299 RESID 68 (K): N 121.690 121.690 121.252 0.438 RESID 68 (K): HA 4.265 4.265 4.444 -0.179 RESID 68 (K): C 176.561 176.561 175.490 1.071 RESID 68 (K): CA 56.926 56.926 55.318 1.608 RESID 68 (K): CB 32.886 32.886 33.099 -0.212 RESID 68 (K): H 8.040 8.040 7.731 0.309 RESID 69 (K): N 122.486 122.486 122.053 0.433 RESID 69 (K): HA 4.269 4.269 4.424 -0.155 RESID 69 (K): C 176.383 176.383 175.234 1.149 RESID 69 (K): CA 56.500 56.500 56.257 0.243 RESID 69 (K): CB 33.100 33.100 33.229 -0.129 RESID 69 (K): H 8.116 8.116 8.359 -0.243 RESID 70 (K): N 123.589 123.589 122.335 1.254 RESID 70 (K): HA 4.247 4.247 4.831 -0.584 RESID 70 (K): C 175.618 175.618 175.784 -0.166 RESID 70 (K): CA 56.693 56.693 55.212 1.481 RESID 70 (K): CB 33.089 33.089 33.446 -0.357 RESID 70 (K): H 8.247 8.247 8.500 -0.253 N HA C CA CB H RESID 3 (E): -1.815 0.049 1.672 0.039 0.312 0.160 RESID 4 (E): 2.289 0.028 0.889 0.641 0.300 -0.138 RESID 5 (E): 1.344 -0.053 0.457 0.978 2.459 0.049 RESID 6 (M): -2.967 -0.569 0.161 1.488 0.240 0.061 RESID 7 (G): 0.443 ----- 1.362 0.005 ----- 0.381 RESID 8 (T): 2.877 -0.155 -0.061 0.907 -0.853 0.336 RESID 9 (A): -0.279 -0.151 0.284 0.342 -0.235 0.627 RESID 10 (K): -2.127 -0.128 0.574 1.903 -0.019 -0.045 RESID 11 (K): 2.403 -0.063 0.082 0.928 0.116 -0.072 RESID 12 (G): 2.035 ----- -1.630 1.978 ----- 0.928 RESID 13 (L): 1.444 -0.415 0.088 0.642 0.504 0.406 RESID 14 (L): 0.958 -0.074 1.339 1.004 -0.556 -0.627 RESID 15 (E): -0.184 -0.138 0.814 1.071 0.225 0.424 RESID 16 (H): -3.105 0.247 0.147 -2.176 1.030 0.748 RESID 17 (G): 5.918 ----- -0.562 1.302 ----- -0.408 RESID 18 (R): -0.060 -1.126 -0.021 -0.891 -2.096 -0.647 RESID 19 (N): -0.569 0.049 -0.711 -2.377 0.507 -0.866 RESID 20 (W): -2.364 -0.097 -0.592 -0.441 1.510 -1.031 RESID 21 (S): -2.292 -0.044 0.286 0.343 -0.233 0.120 RESID 22 (A): 0.028 -0.222 0.495 -0.541 -1.269 -0.485 RESID 23 (I): 0.571 -0.248 -0.118 3.833 1.970 0.049 RESID 24 (A): 0.091 -0.137 0.825 0.565 -0.096 0.497 RESID 25 (R): -1.083 -0.110 -0.130 0.384 -0.335 -0.296 RESID 26 (M): -2.382 -0.141 -0.018 0.093 1.361 -0.317 RESID 27 (V): 4.940 -0.647 1.672 1.216 0.798 0.345 RESID 28 (G): 1.388 ----- 0.612 1.994 ----- 0.816 RESID 29 (S): -0.560 0.223 -0.025 -2.015 0.287 0.116 RESID 30 (K): -0.255 ----- ----- ----- ----- -0.999 RESID 31 (T): -3.562 0.157 0.084 -3.132 2.902 0.571 RESID 32 (V): -4.861 -0.206 0.017 1.859 0.176 0.004 RESID 33 (S): -1.379 -0.059 0.663 0.180 -0.174 0.043 RESID 34 (Q): -0.138 0.128 2.109 0.319 0.639 -0.181 RESID 35 (C): 3.008 0.039 -1.422 5.213 -0.122 0.899 RESID 36 (K): -0.883 -1.015 -0.938 -0.061 -0.213 -0.271 RESID 37 (N): -1.891 1.138 0.070 0.695 0.190 -0.049 RESID 38 (F): 0.537 -0.298 -0.715 0.596 0.763 0.320 RESID 39 (Y): -4.983 0.005 ----- 0.156 -0.045 0.387 RESID 48 (L): ----- -0.082 1.140 0.405 0.271 ----- RESID 49 (D): -1.109 0.250 1.638 -0.115 -2.045 0.847 RESID 50 (E): 3.001 0.048 0.324 0.168 -0.363 0.266 RESID 51 (I): 0.757 -0.062 ----- -0.147 -0.235 -0.312 RESID 52 (L): ----- -0.248 0.488 1.315 0.679 ----- RESID 53 (Q): 1.190 0.093 0.130 -0.040 -0.566 -0.236 RESID 54 (Q): 1.959 -0.058 0.723 0.464 -0.245 -0.407 RESID 55 (H): 1.187 0.056 -0.621 0.807 -1.687 0.825 RESID 56 (K): 1.189 -0.258 0.453 0.540 -0.664 0.265 RESID 57 (L): 2.183 -0.425 0.190 -0.027 0.348 -0.194 RESID 58 (K): 1.714 0.010 -0.009 0.164 0.243 0.075 RESID 59 (M): -1.717 -0.012 1.111 -0.019 -0.410 0.351 RESID 60 (E): 2.167 0.034 -0.446 -0.142 -0.038 -0.011 RESID 61 (K): 1.065 0.058 0.281 -0.227 0.022 0.276 RESID 62 (E): 0.392 -0.016 -0.093 -0.042 0.463 0.265 RESID 63 (R): -0.589 0.152 0.010 -0.974 -0.179 0.448 RESID 64 (N): 0.432 0.083 -0.964 -1.350 0.394 0.288 RESID 65 (A): 1.148 0.084 0.271 -0.892 0.074 0.437 RESID 66 (R): 3.435 -0.020 -0.836 -0.167 -0.183 -0.006 RESID 67 (R): 2.418 -0.218 0.137 0.900 -0.530 0.299 RESID 68 (K): 0.438 -0.179 1.071 1.608 -0.212 0.309 RESID 69 (K): 0.433 -0.155 1.149 0.243 -0.129 -0.243 RESID 70 (K): 1.254 -0.584 -0.166 1.481 -0.357 -0.253 DATA CS_STAT_INFO N RMS: 2.186 ppm Count: 59 Average Difference: -0.200 +/- 2.196 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 64 Average Difference: 0.101 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.790 ppm Count: 58 Average Difference: -0.238 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 60 Average Difference: -0.360 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 56 Average Difference: -0.099 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 59 Average Difference: -0.108 +/- 0.474 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.515 -4.643 RESID 2 (T): HA 4.639 4.639 4.496 0.143 RESID 2 (T): C 175.858 175.858 175.806 0.052 RESID 2 (T): CA 59.992 59.992 61.843 -1.851 RESID 2 (T): CB 71.359 71.359 70.114 1.245 RESID 2 (T): H 9.423 9.423 8.428 0.995 RESID 3 (E): N 121.694 121.694 123.426 -1.732 RESID 3 (E): HA 4.019 4.019 3.968 0.051 RESID 3 (E): C 179.808 179.808 178.001 1.807 RESID 3 (E): CA 60.242 60.242 59.901 0.341 RESID 3 (E): CB 29.333 29.333 29.260 0.073 RESID 3 (E): H 9.120 9.120 9.016 0.104 RESID 4 (E): N 120.617 120.617 118.441 2.176 RESID 4 (E): HA 4.102 4.102 4.134 -0.032 RESID 4 (E): C 179.604 179.604 178.932 0.672 RESID 4 (E): CA 59.903 59.903 59.264 0.639 RESID 4 (E): CB 29.169 29.169 28.759 0.410 RESID 4 (E): H 8.735 8.735 8.792 -0.057 RESID 5 (E): N 120.811 120.811 118.940 1.871 RESID 5 (E): HA 4.074 4.074 4.170 -0.096 RESID 5 (E): C 179.511 179.511 178.936 0.575 RESID 5 (E): CA 59.467 59.467 58.569 0.897 RESID 5 (E): CB 31.413 31.413 28.828 2.585 RESID 5 (E): H 7.887 7.887 7.846 0.041 RESID 6 (M): N 117.260 117.260 118.698 -1.438 RESID 6 (M): HA 3.665 3.665 4.481 -0.816 RESID 6 (M): C 178.480 178.480 178.976 -0.496 RESID 6 (M): CA 60.134 60.134 58.449 1.685 RESID 6 (M): CB 33.059 33.059 32.405 0.654 RESID 6 (M): H 8.607 8.607 8.508 0.099 RESID 7 (G): N 106.564 106.564 108.053 -1.489 RESID 7 (G): C 177.376 177.376 175.685 1.691 RESID 7 (G): CA 47.332 47.332 47.283 0.049 RESID 7 (G): H 8.494 8.494 8.098 0.396 RESID 8 (T): N 121.127 121.127 118.631 2.496 RESID 8 (T): HA 3.956 3.956 4.042 -0.086 RESID 8 (T): C 175.895 175.895 176.107 -0.212 RESID 8 (T): CA 66.737 66.737 66.683 0.054 RESID 8 (T): CB 67.623 67.623 68.417 -0.794 RESID 8 (T): H 8.242 8.242 7.697 0.545 RESID 9 (A): N 125.226 125.226 124.888 0.338 RESID 9 (A): HA 3.879 3.879 4.069 -0.190 RESID 9 (A): C 179.361 179.361 178.869 0.492 RESID 9 (A): CA 55.744 55.744 55.349 0.395 RESID 9 (A): CB 17.689 17.689 18.091 -0.402 RESID 9 (A): H 8.605 8.605 8.087 0.518 RESID 10 (K): N 116.449 116.449 119.041 -2.592 RESID 10 (K): HA 3.894 3.894 4.042 -0.148 RESID 10 (K): C 179.264 179.264 178.876 0.388 RESID 10 (K): CA 61.254 61.254 59.248 2.006 RESID 10 (K): CB 32.192 32.192 32.381 -0.189 RESID 10 (K): H 8.149 8.149 7.944 0.205 RESID 11 (K): N 121.248 121.248 118.713 2.535 RESID 11 (K): HA 4.027 4.027 4.089 -0.062 RESID 11 (K): C 179.168 179.168 179.017 0.151 RESID 11 (K): CA 59.611 59.611 58.770 0.841 RESID 11 (K): CB 32.109 32.109 32.108 0.001 RESID 11 (K): H 7.747 7.747 7.740 0.007 RESID 12 (G): N 108.727 108.727 107.252 1.475 RESID 12 (G): C 174.800 174.800 176.412 -1.612 RESID 12 (G): CA 49.019 49.019 47.159 1.860 RESID 12 (G): H 8.838 8.838 7.958 0.880 RESID 13 (L): N 124.189 124.189 122.027 2.162 RESID 13 (L): HA 4.089 4.089 4.349 -0.260 RESID 13 (L): C 179.023 179.023 179.279 -0.256 RESID 13 (L): CA 57.479 57.479 56.645 0.834 RESID 13 (L): CB 42.555 42.555 41.857 0.698 RESID 13 (L): H 8.520 8.520 8.267 0.253 RESID 14 (L): N 119.512 119.512 119.289 0.223 RESID 14 (L): HA 3.958 3.958 3.927 0.031 RESID 14 (L): C 178.844 178.844 177.100 1.744 RESID 14 (L): CA 57.935 57.935 57.178 0.757 RESID 14 (L): CB 41.665 41.665 42.245 -0.580 RESID 14 (L): H 7.322 7.322 7.681 -0.359 RESID 15 (E): N 117.254 117.254 117.058 0.196 RESID 15 (E): HA 4.002 4.002 3.792 0.210 RESID 15 (E): C 178.636 178.636 178.810 -0.174 RESID 15 (E): CA 58.677 58.677 58.086 0.591 RESID 15 (E): CB 30.423 30.423 30.279 0.144 RESID 15 (E): H 7.940 7.940 7.521 0.419 RESID 16 (H): N 113.397 113.397 116.082 -2.685 RESID 16 (H): HA 4.766 4.766 4.474 0.292 RESID 16 (H): C 176.465 176.465 176.509 -0.044 RESID 16 (H): CA 55.527 55.527 57.634 -2.107 RESID 16 (H): CB 32.394 32.394 30.689 1.705 RESID 16 (H): H 8.732 8.732 8.299 0.433 RESID 17 (G): N 112.392 112.392 108.278 4.114 RESID 17 (G): C 172.914 172.914 174.390 -1.476 RESID 17 (G): CA 45.731 45.731 44.683 1.048 RESID 17 (G): H 7.475 7.475 7.569 -0.094 RESID 18 (R): N 121.605 121.605 120.482 1.123 RESID 18 (R): HA 2.685 2.685 3.502 -0.817 RESID 18 (R): C 174.673 174.673 175.010 -0.337 RESID 18 (R): CA 54.676 54.676 55.017 -0.341 RESID 18 (R): CB 27.770 27.770 28.628 -0.858 RESID 18 (R): H 7.805 7.805 8.309 -0.504 RESID 19 (N): N 118.725 118.725 119.641 -0.916 RESID 19 (N): HA 4.460 4.460 4.332 0.128 RESID 19 (N): C 175.272 175.272 175.393 -0.121 RESID 19 (N): CA 50.354 50.354 51.959 -1.605 RESID 19 (N): CB 37.174 37.174 37.331 -0.157 RESID 19 (N): H 6.939 6.939 7.596 -0.657 RESID 20 (W): N 123.054 123.054 126.113 -3.059 RESID 20 (W): HA 4.412 4.412 4.416 -0.004 RESID 20 (W): C 177.950 177.950 178.097 -0.147 RESID 20 (W): CA 58.802 58.802 59.180 -0.378 RESID 20 (W): CB 30.600 30.600 29.046 1.554 RESID 20 (W): H 7.064 7.064 7.826 -0.762 RESID 21 (S): N 112.959 112.959 115.213 -2.254 RESID 21 (S): HA 4.171 4.171 4.128 0.043 RESID 21 (S): C 176.653 176.653 176.206 0.447 RESID 21 (S): CA 61.632 61.632 61.977 -0.345 RESID 21 (S): CB 62.389 62.389 62.813 -0.424 RESID 21 (S): H 8.526 8.526 8.148 0.378 RESID 22 (A): N 124.572 124.572 123.544 1.028 RESID 22 (A): HA 3.809 3.809 4.041 -0.232 RESID 22 (A): C 180.307 180.307 179.861 0.446 RESID 22 (A): CA 54.336 54.336 54.798 -0.462 RESID 22 (A): CB 16.820 16.820 18.138 -1.318 RESID 22 (A): H 7.130 7.130 7.589 -0.459 RESID 23 (I): N 118.436 118.436 117.389 1.047 RESID 23 (I): HA 3.585 3.585 3.789 -0.204 RESID 23 (I): C 177.684 177.684 177.580 0.104 RESID 23 (I): CA 65.871 65.871 62.025 3.846 RESID 23 (I): CB 38.452 38.452 36.770 1.682 RESID 23 (I): H 7.750 7.750 7.851 -0.101 RESID 24 (A): N 122.987 122.987 122.418 0.569 RESID 24 (A): HA 3.920 3.920 4.100 -0.180 RESID 24 (A): C 180.335 180.335 179.238 1.097 RESID 24 (A): CA 56.102 56.102 54.974 1.128 RESID 24 (A): CB 18.334 18.334 18.413 -0.079 RESID 24 (A): H 8.730 8.730 8.173 0.557 RESID 25 (R): N 117.188 117.188 117.902 -0.714 RESID 25 (R): HA 4.022 4.022 4.116 -0.094 RESID 25 (R): C 178.559 178.559 178.720 -0.161 RESID 25 (R): CA 59.066 59.066 59.037 0.029 RESID 25 (R): CB 29.954 29.954 30.310 -0.356 RESID 25 (R): H 7.511 7.511 7.672 -0.161 RESID 26 (M): N 117.388 117.388 119.457 -2.069 RESID 26 (M): HA 4.029 4.029 4.242 -0.213 RESID 26 (M): C 177.655 177.655 177.675 -0.020 RESID 26 (M): CA 58.926 58.926 58.624 0.302 RESID 26 (M): CB 34.267 34.267 33.083 1.184 RESID 26 (M): H 7.399 7.399 7.564 -0.165 RESID 27 (V): N 119.232 119.232 113.822 5.410 RESID 27 (V): HA 3.581 3.581 4.190 -0.609 RESID 27 (V): C 178.991 178.991 177.555 1.436 RESID 27 (V): CA 65.759 65.759 63.949 1.810 RESID 27 (V): CB 32.405 32.405 32.372 0.033 RESID 27 (V): H 8.526 8.526 8.276 0.250 RESID 28 (G): N 108.996 108.996 108.298 0.698 RESID 28 (G): C 175.739 175.739 175.078 0.661 RESID 28 (G): CA 47.250 47.250 45.413 1.837 RESID 28 (G): H 8.663 8.663 7.824 0.839 RESID 29 (S): N 112.827 112.827 113.017 -0.190 RESID 29 (S): HA 4.291 4.291 4.153 0.138 RESID 29 (S): C 173.701 173.701 174.271 -0.570 RESID 29 (S): CA 57.352 57.352 59.005 -1.653 RESID 29 (S): CB 62.198 62.198 62.531 -0.333 RESID 29 (S): H 7.948 7.948 7.993 -0.045 RESID 30 (K): N 119.562 119.562 119.885 -0.323 RESID 30 (K): H 6.655 6.655 7.997 -1.342 RESID 31 (T): N 111.264 111.264 114.735 -3.471 RESID 31 (T): HA 4.377 4.377 4.634 -0.257 RESID 31 (T): C 176.481 176.481 175.633 0.848 RESID 31 (T): CA 60.302 60.302 60.648 -0.346 RESID 31 (T): CB 72.012 72.012 71.635 0.377 RESID 31 (T): H 8.900 8.900 7.986 0.914 RESID 32 (V): N 121.079 121.079 125.961 -4.882 RESID 32 (V): HA 3.520 3.520 3.853 -0.333 RESID 32 (V): C 177.818 177.818 177.943 -0.125 RESID 32 (V): CA 68.065 68.065 65.525 2.541 RESID 32 (V): CB 31.830 31.830 32.030 -0.200 RESID 32 (V): H 8.697 8.697 8.832 -0.135 RESID 33 (S): N 113.769 113.769 114.046 -0.277 RESID 33 (S): HA 3.995 3.995 4.130 -0.135 RESID 33 (S): C 177.346 177.346 176.271 1.075 RESID 33 (S): CA 61.640 61.640 60.974 0.666 RESID 33 (S): CB 62.431 62.431 62.655 -0.224 RESID 33 (S): H 8.334 8.334 8.287 0.047 RESID 34 (Q): N 120.084 120.084 120.851 -0.767 RESID 34 (Q): HA 4.303 4.303 4.177 0.126 RESID 34 (Q): C 180.343 180.343 178.132 2.211 RESID 34 (Q): CA 59.282 59.282 58.996 0.286 RESID 34 (Q): CB 29.562 29.562 28.536 1.026 RESID 34 (Q): H 7.781 7.781 8.051 -0.270 RESID 35 (C): N 120.950 120.950 116.771 4.179 RESID 35 (C): HA 4.459 4.459 4.566 -0.107 RESID 35 (C): C 175.170 175.170 176.466 -1.296 RESID 35 (C): CA 65.582 65.582 59.739 5.843 RESID 35 (C): CB 27.114 27.114 27.019 0.095 RESID 35 (C): H 8.748 8.748 7.975 0.773 RESID 36 (K): N 120.488 120.488 121.815 -1.327 RESID 36 (K): HA 2.225 2.225 3.070 -0.845 RESID 36 (K): C 177.848 177.848 178.992 -1.144 RESID 36 (K): CA 59.461 59.461 58.952 0.509 RESID 36 (K): CB 31.934 31.934 31.936 -0.002 RESID 36 (K): H 7.790 7.790 7.670 0.120 RESID 37 (N): N 116.085 116.085 117.368 -1.283 RESID 37 (N): HA 4.424 4.424 4.595 -0.171 RESID 37 (N): C 177.149 177.149 178.166 -1.017 RESID 37 (N): CA 56.086 56.086 55.604 0.482 RESID 37 (N): CB 38.469 38.469 38.212 0.257 RESID 37 (N): H 7.988 7.988 8.201 -0.213 RESID 38 (F): N 121.512 121.512 122.645 -1.133 RESID 38 (F): HA 3.580 3.580 4.118 -0.538 RESID 38 (F): C 175.968 175.968 176.511 -0.543 RESID 38 (F): CA 60.657 60.657 60.731 -0.074 RESID 38 (F): CB 38.861 38.861 38.627 0.234 RESID 38 (F): H 8.117 8.117 7.698 0.419 RESID 39 (Y): N 114.465 114.465 117.347 -2.882 RESID 39 (Y): HA 3.667 3.667 3.904 -0.237 RESID 39 (Y): CA 61.848 61.848 60.385 1.463 RESID 39 (Y): CB 38.720 38.720 38.065 0.655 RESID 39 (Y): H 7.723 7.723 7.535 0.188 RESID 48 (L): HA 4.087 4.087 4.162 -0.075 RESID 48 (L): C 179.076 179.076 177.469 1.607 RESID 48 (L): CA 57.264 57.264 57.291 -0.027 RESID 48 (L): CB 41.152 41.152 41.431 -0.279 RESID 49 (D): N 118.908 118.908 118.739 0.169 RESID 49 (D): HA 4.697 4.697 4.323 0.374 RESID 49 (D): C 179.483 179.483 178.054 1.429 RESID 49 (D): CA 57.486 57.486 57.527 -0.041 RESID 49 (D): CB 39.078 39.078 40.801 -1.723 RESID 49 (D): H 8.630 8.630 8.620 0.010 RESID 50 (E): N 122.261 122.261 119.500 2.761 RESID 50 (E): HA 4.122 4.122 4.126 -0.004 RESID 50 (E): C 179.120 179.120 178.750 0.370 RESID 50 (E): CA 59.381 59.381 58.984 0.397 RESID 50 (E): CB 29.183 29.183 29.612 -0.429 RESID 50 (E): H 7.906 7.906 7.656 0.250 RESID 51 (I): N 120.582 120.582 121.022 -0.440 RESID 51 (I): HA 3.794 3.794 3.797 -0.003 RESID 51 (I): CA 64.729 64.729 64.847 -0.118 RESID 51 (I): CB 37.463 37.463 37.618 -0.155 RESID 51 (I): H 7.296 7.296 7.415 -0.119 RESID 52 (L): HA 4.088 4.088 4.204 -0.116 RESID 52 (L): C 180.091 180.091 179.454 0.637 RESID 52 (L): CA 57.851 57.851 57.260 0.591 RESID 52 (L): CB 41.165 41.165 40.580 0.585 RESID 53 (Q): N 121.069 121.069 119.443 1.626 RESID 53 (Q): HA 4.180 4.180 3.994 0.186 RESID 53 (Q): C 178.551 178.551 178.311 0.240 RESID 53 (Q): CA 58.801 58.801 58.778 0.023 RESID 53 (Q): CB 27.751 27.751 28.157 -0.406 RESID 53 (Q): H 8.075 8.075 7.692 0.383 RESID 54 (Q): N 119.983 119.983 117.989 1.994 RESID 54 (Q): HA 4.020 4.020 4.061 -0.041 RESID 54 (Q): C 179.376 179.376 178.747 0.629 RESID 54 (Q): CA 58.832 58.832 58.322 0.510 RESID 54 (Q): CB 28.078 28.078 28.194 -0.116 RESID 54 (Q): H 7.900 7.900 8.264 -0.364 RESID 55 (H): N 120.410 120.410 120.122 0.288 RESID 55 (H): HA 4.314 4.314 4.236 0.078 RESID 55 (H): C 176.222 176.222 177.269 -1.047 RESID 55 (H): CA 60.002 60.002 59.002 1.000 RESID 55 (H): CB 28.163 28.163 29.773 -1.610 RESID 55 (H): H 8.637 8.637 8.127 0.510 RESID 56 (K): N 120.014 120.014 119.240 0.774 RESID 56 (K): HA 3.765 3.765 3.949 -0.184 RESID 56 (K): C 179.024 179.024 178.691 0.333 RESID 56 (K): CA 59.646 59.646 59.275 0.371 RESID 56 (K): CB 32.195 32.195 32.646 -0.451 RESID 56 (K): H 7.944 7.944 7.626 0.318 RESID 57 (L): N 119.352 119.352 117.545 1.807 RESID 57 (L): HA 4.054 4.054 4.094 -0.040 RESID 57 (L): C 179.386 179.386 179.095 0.291 RESID 57 (L): CA 57.646 57.646 58.229 -0.583 RESID 57 (L): CB 41.779 41.779 41.340 0.439 RESID 57 (L): H 7.870 7.870 8.129 -0.259 RESID 58 (K): N 121.054 121.054 119.138 1.916 RESID 58 (K): HA 3.968 3.968 3.980 -0.012 RESID 58 (K): C 178.872 178.872 178.726 0.146 RESID 58 (K): CA 59.306 59.306 59.062 0.244 RESID 58 (K): CB 32.253 32.253 32.115 0.138 RESID 58 (K): H 7.943 7.943 7.839 0.104 RESID 59 (M): N 117.676 117.676 119.417 -1.741 RESID 59 (M): HA 4.164 4.164 4.180 -0.016 RESID 59 (M): C 179.131 179.131 177.951 1.180 RESID 59 (M): CA 57.271 57.271 57.604 -0.333 RESID 59 (M): CB 31.676 31.676 32.250 -0.574 RESID 59 (M): H 7.910 7.910 7.756 0.154 RESID 60 (E): N 120.695 120.695 118.674 2.021 RESID 60 (E): HA 4.000 4.000 3.963 0.037 RESID 60 (E): C 178.407 178.407 178.610 -0.203 RESID 60 (E): CA 59.278 59.278 59.145 0.133 RESID 60 (E): CB 29.469 29.469 29.590 -0.121 RESID 60 (E): H 8.005 8.005 8.156 -0.151 RESID 61 (K): N 119.944 119.944 119.985 -0.041 RESID 61 (K): HA 4.074 4.074 3.933 0.141 RESID 61 (K): C 179.350 179.350 178.945 0.405 RESID 61 (K): CA 59.052 59.052 59.767 -0.715 RESID 61 (K): CB 32.241 32.241 32.444 -0.203 RESID 61 (K): H 7.993 7.993 7.835 0.158 RESID 62 (E): N 119.421 119.421 116.854 2.567 RESID 62 (E): HA 4.052 4.052 4.089 -0.037 RESID 62 (E): C 178.434 178.434 179.013 -0.579 RESID 62 (E): CA 58.578 58.578 58.863 -0.285 RESID 62 (E): CB 29.511 29.511 29.195 0.316 RESID 62 (E): H 8.011 8.011 7.768 0.243 RESID 63 (R): N 120.087 120.087 119.726 0.361 RESID 63 (R): HA 4.063 4.063 4.003 0.060 RESID 63 (R): C 178.289 178.289 178.386 -0.097 RESID 63 (R): CA 58.729 58.729 59.424 -0.695 RESID 63 (R): CB 29.984 29.984 30.301 -0.317 RESID 63 (R): H 8.038 8.038 7.710 0.328 RESID 64 (N): N 117.835 117.835 117.898 -0.063 RESID 64 (N): HA 4.526 4.526 4.553 -0.027 RESID 64 (N): C 176.397 176.397 177.224 -0.827 RESID 64 (N): CA 54.675 54.675 55.851 -1.176 RESID 64 (N): CB 38.495 38.495 38.485 0.010 RESID 64 (N): H 8.176 8.176 8.090 0.086 RESID 65 (A): N 122.797 122.797 122.276 0.521 RESID 65 (A): HA 4.204 4.204 4.198 0.006 RESID 65 (A): C 178.776 178.776 179.307 -0.531 RESID 65 (A): CA 53.758 53.758 54.315 -0.557 RESID 65 (A): CB 18.769 18.769 18.649 0.120 RESID 65 (A): H 7.883 7.883 7.662 0.221 RESID 66 (R): N 118.042 118.042 117.656 0.386 RESID 66 (R): HA 4.213 4.213 4.135 0.078 RESID 66 (R): C 177.040 177.040 178.425 -1.385 RESID 66 (R): CA 57.070 57.070 57.693 -0.623 RESID 66 (R): CB 30.385 30.385 30.234 0.151 RESID 66 (R): H 7.855 7.855 7.900 -0.045 RESID 67 (R): N 120.431 120.431 118.403 2.028 RESID 67 (R): HA 4.214 4.214 4.245 -0.031 RESID 67 (R): C 176.547 176.547 176.450 0.097 RESID 67 (R): CA 56.886 56.886 57.176 -0.290 RESID 67 (R): CB 30.325 30.325 30.459 -0.134 RESID 67 (R): H 7.873 7.873 7.742 0.131 RESID 68 (K): N 121.690 121.690 121.843 -0.153 RESID 68 (K): HA 4.265 4.265 4.118 0.147 RESID 68 (K): C 176.561 176.561 175.700 0.861 RESID 68 (K): CA 56.926 56.926 57.160 -0.234 RESID 68 (K): CB 32.886 32.886 32.099 0.787 RESID 68 (K): H 8.040 8.040 7.446 0.594 RESID 69 (K): N 122.486 122.486 125.456 -2.970 RESID 69 (K): HA 4.269 4.269 4.434 -0.165 RESID 69 (K): C 176.383 176.383 175.032 1.351 RESID 69 (K): CA 56.500 56.500 56.349 0.152 RESID 69 (K): CB 33.100 33.100 33.223 -0.123 RESID 69 (K): H 8.116 8.116 8.233 -0.117 RESID 70 (K): N 123.589 123.589 123.315 0.274 RESID 70 (K): HA 4.247 4.247 4.770 -0.523 RESID 70 (K): C 175.618 175.618 174.634 0.984 RESID 70 (K): CA 56.693 56.693 55.866 0.827 RESID 70 (K): CB 33.089 33.089 34.092 -1.003 RESID 70 (K): H 8.247 8.247 8.517 -0.270 N HA C CA CB H RESID 3 (E): -1.732 0.051 1.807 0.341 0.073 0.104 RESID 4 (E): 2.176 -0.032 0.672 0.639 0.410 -0.057 RESID 5 (E): 1.871 -0.096 0.575 0.897 2.585 0.041 RESID 6 (M): -1.438 -0.816 -0.496 1.685 0.654 0.099 RESID 7 (G): -1.489 ----- 1.691 0.049 ----- 0.396 RESID 8 (T): 2.496 -0.086 -0.212 0.054 -0.794 0.545 RESID 9 (A): 0.338 -0.190 0.492 0.395 -0.402 0.518 RESID 10 (K): -2.592 -0.148 0.388 2.006 -0.189 0.205 RESID 11 (K): 2.535 -0.062 0.151 0.841 0.001 0.007 RESID 12 (G): 1.475 ----- -1.612 1.860 ----- 0.880 RESID 13 (L): 2.162 -0.260 -0.256 0.834 0.698 0.253 RESID 14 (L): 0.223 0.031 1.744 0.757 -0.580 -0.359 RESID 15 (E): 0.196 0.210 -0.174 0.591 0.144 0.419 RESID 16 (H): -2.685 0.292 -0.044 -2.107 1.705 0.433 RESID 17 (G): 4.114 ----- -1.476 1.048 ----- -0.094 RESID 18 (R): 1.123 -0.817 -0.337 -0.341 -0.858 -0.504 RESID 19 (N): -0.916 0.128 -0.121 -1.605 -0.157 -0.657 RESID 20 (W): -3.059 -0.004 -0.147 -0.378 1.554 -0.762 RESID 21 (S): -2.254 0.043 0.447 -0.345 -0.424 0.378 RESID 22 (A): 1.028 -0.232 0.446 -0.462 -1.318 -0.459 RESID 23 (I): 1.047 -0.204 0.104 3.846 1.682 -0.101 RESID 24 (A): 0.569 -0.180 1.097 1.128 -0.079 0.557 RESID 25 (R): -0.714 -0.094 -0.161 0.029 -0.356 -0.161 RESID 26 (M): -2.069 -0.213 -0.020 0.302 1.184 -0.165 RESID 27 (V): 5.410 -0.609 1.436 1.810 0.033 0.250 RESID 28 (G): 0.698 ----- 0.661 1.837 ----- 0.839 RESID 29 (S): -0.190 0.138 -0.570 -1.653 -0.333 -0.045 RESID 30 (K): -0.323 ----- ----- ----- ----- -1.342 RESID 31 (T): -3.471 -0.257 0.848 -0.346 0.377 0.914 RESID 32 (V): -4.882 -0.333 -0.125 2.541 -0.200 -0.135 RESID 33 (S): -0.277 -0.135 1.075 0.666 -0.224 0.047 RESID 34 (Q): -0.767 0.126 2.211 0.286 1.026 -0.270 RESID 35 (C): 4.179 -0.107 -1.296 5.843 0.095 0.773 RESID 36 (K): -1.327 -0.845 -1.144 0.509 -0.002 0.120 RESID 37 (N): -1.283 -0.171 -1.017 0.482 0.257 -0.213 RESID 38 (F): -1.133 -0.538 -0.543 -0.074 0.234 0.419 RESID 39 (Y): -2.882 -0.237 ----- 1.463 0.655 0.188 RESID 48 (L): ----- -0.075 1.607 -0.027 -0.279 ----- RESID 49 (D): 0.169 0.374 1.429 -0.041 -1.723 0.010 RESID 50 (E): 2.761 -0.004 0.370 0.397 -0.429 0.250 RESID 51 (I): -0.440 -0.003 ----- -0.118 -0.155 -0.119 RESID 52 (L): ----- -0.116 0.637 0.591 0.585 ----- RESID 53 (Q): 1.626 0.186 0.240 0.023 -0.406 0.383 RESID 54 (Q): 1.994 -0.041 0.629 0.510 -0.116 -0.364 RESID 55 (H): 0.288 0.078 -1.047 1.000 -1.610 0.510 RESID 56 (K): 0.774 -0.184 0.333 0.371 -0.451 0.318 RESID 57 (L): 1.807 -0.040 0.291 -0.583 0.439 -0.259 RESID 58 (K): 1.916 -0.012 0.146 0.244 0.138 0.104 RESID 59 (M): -1.741 -0.016 1.180 -0.333 -0.574 0.154 RESID 60 (E): 2.021 0.037 -0.203 0.133 -0.121 -0.151 RESID 61 (K): -0.041 0.141 0.405 -0.715 -0.203 0.158 RESID 62 (E): 2.567 -0.037 -0.579 -0.285 0.316 0.243 RESID 63 (R): 0.361 0.060 -0.097 -0.695 -0.317 0.328 RESID 64 (N): -0.063 -0.027 -0.827 -1.176 0.010 0.086 RESID 65 (A): 0.521 0.006 -0.531 -0.557 0.120 0.221 RESID 66 (R): 0.386 0.078 -1.385 -0.623 0.151 -0.045 RESID 67 (R): 2.028 -0.031 0.097 -0.290 -0.134 0.131 RESID 68 (K): -0.153 0.147 0.861 -0.234 0.787 0.594 RESID 69 (K): -2.970 -0.165 1.351 0.152 -0.123 -0.117 RESID 70 (K): 0.274 -0.523 0.984 0.827 -1.003 -0.270 DATA CS_STAT_INFO N RMS: 2.090 ppm Count: 59 Average Difference: -0.095 +/- 2.106 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 64 Average Difference: 0.103 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 58 Average Difference: -0.208 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 60 Average Difference: -0.369 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 0.778 ppm Count: 56 Average Difference: -0.064 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 59 Average Difference: -0.105 +/- 0.423 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.244 -4.372 RESID 2 (T): HA 4.639 4.639 4.508 0.131 RESID 2 (T): C 175.858 175.858 175.585 0.273 RESID 2 (T): CA 59.992 59.992 62.661 -2.669 RESID 2 (T): CB 71.359 71.359 70.481 0.878 RESID 2 (T): H 9.423 9.423 8.578 0.845 RESID 3 (E): N 121.694 121.694 125.819 -4.125 RESID 3 (E): HA 4.019 4.019 4.089 -0.070 RESID 3 (E): C 179.808 179.808 178.579 1.229 RESID 3 (E): CA 60.242 60.242 59.886 0.356 RESID 3 (E): CB 29.333 29.333 29.502 -0.168 RESID 3 (E): H 9.120 9.120 8.999 0.121 RESID 4 (E): N 120.617 120.617 119.027 1.590 RESID 4 (E): HA 4.102 4.102 4.080 0.022 RESID 4 (E): C 179.604 179.604 178.847 0.757 RESID 4 (E): CA 59.903 59.903 59.625 0.278 RESID 4 (E): CB 29.169 29.169 29.167 0.002 RESID 4 (E): H 8.735 8.735 8.713 0.022 RESID 5 (E): N 120.811 120.811 119.276 1.535 RESID 5 (E): HA 4.074 4.074 4.129 -0.055 RESID 5 (E): C 179.511 179.511 178.745 0.766 RESID 5 (E): CA 59.467 59.467 58.424 1.043 RESID 5 (E): CB 31.413 31.413 29.122 2.291 RESID 5 (E): H 7.887 7.887 7.910 -0.023 RESID 6 (M): N 117.260 117.260 120.509 -3.249 RESID 6 (M): HA 3.665 3.665 4.086 -0.421 RESID 6 (M): C 178.480 178.480 178.484 -0.004 RESID 6 (M): CA 60.134 60.134 58.722 1.412 RESID 6 (M): CB 33.059 33.059 32.800 0.259 RESID 6 (M): H 8.607 8.607 8.684 -0.077 RESID 7 (G): N 106.564 106.564 105.882 0.682 RESID 7 (G): C 177.376 177.376 175.677 1.699 RESID 7 (G): CA 47.332 47.332 47.230 0.102 RESID 7 (G): H 8.494 8.494 8.156 0.338 RESID 8 (T): N 121.127 121.127 119.118 2.009 RESID 8 (T): HA 3.956 3.956 4.047 -0.091 RESID 8 (T): C 175.895 175.895 176.280 -0.385 RESID 8 (T): CA 66.737 66.737 66.909 -0.172 RESID 8 (T): CB 67.623 67.623 68.526 -0.903 RESID 8 (T): H 8.242 8.242 7.807 0.435 RESID 9 (A): N 125.226 125.226 124.352 0.874 RESID 9 (A): HA 3.879 3.879 4.062 -0.183 RESID 9 (A): C 179.361 179.361 178.828 0.533 RESID 9 (A): CA 55.744 55.744 54.823 0.921 RESID 9 (A): CB 17.689 17.689 17.728 -0.039 RESID 9 (A): H 8.605 8.605 8.056 0.549 RESID 10 (K): N 116.449 116.449 119.597 -3.148 RESID 10 (K): HA 3.894 3.894 4.119 -0.225 RESID 10 (K): C 179.264 179.264 178.762 0.502 RESID 10 (K): CA 61.254 61.254 59.370 1.884 RESID 10 (K): CB 32.192 32.192 32.435 -0.243 RESID 10 (K): H 8.149 8.149 7.941 0.208 RESID 11 (K): N 121.248 121.248 118.792 2.456 RESID 11 (K): HA 4.027 4.027 4.114 -0.087 RESID 11 (K): C 179.168 179.168 178.960 0.208 RESID 11 (K): CA 59.611 59.611 58.459 1.152 RESID 11 (K): CB 32.109 32.109 31.954 0.155 RESID 11 (K): H 7.747 7.747 7.996 -0.249 RESID 12 (G): N 108.727 108.727 107.830 0.897 RESID 12 (G): C 174.800 174.800 176.226 -1.426 RESID 12 (G): CA 49.019 49.019 47.159 1.860 RESID 12 (G): H 8.838 8.838 7.844 0.994 RESID 13 (L): N 124.189 124.189 123.071 1.118 RESID 13 (L): HA 4.089 4.089 4.391 -0.302 RESID 13 (L): C 179.023 179.023 179.713 -0.690 RESID 13 (L): CA 57.479 57.479 57.194 0.284 RESID 13 (L): CB 42.555 42.555 41.949 0.606 RESID 13 (L): H 8.520 8.520 8.147 0.373 RESID 14 (L): N 119.512 119.512 118.888 0.624 RESID 14 (L): HA 3.958 3.958 3.914 0.044 RESID 14 (L): C 178.844 178.844 177.889 0.955 RESID 14 (L): CA 57.935 57.935 57.458 0.477 RESID 14 (L): CB 41.665 41.665 41.665 -0.000 RESID 14 (L): H 7.322 7.322 7.905 -0.583 RESID 15 (E): N 117.254 117.254 117.395 -0.141 RESID 15 (E): HA 4.002 4.002 3.934 0.068 RESID 15 (E): C 178.636 178.636 178.121 0.515 RESID 15 (E): CA 58.677 58.677 58.357 0.320 RESID 15 (E): CB 30.423 30.423 29.849 0.574 RESID 15 (E): H 7.940 7.940 7.732 0.208 RESID 16 (H): N 113.397 113.397 114.347 -0.950 RESID 16 (H): HA 4.766 4.766 4.558 0.208 RESID 16 (H): C 176.465 176.465 176.376 0.089 RESID 16 (H): CA 55.527 55.527 57.556 -2.029 RESID 16 (H): CB 32.394 32.394 31.473 0.921 RESID 16 (H): H 8.732 8.732 8.081 0.652 RESID 17 (G): N 112.392 112.392 107.621 4.771 RESID 17 (G): C 172.914 172.914 173.545 -0.631 RESID 17 (G): CA 45.731 45.731 44.369 1.362 RESID 17 (G): H 7.475 7.475 7.632 -0.157 RESID 18 (R): N 121.605 121.605 120.541 1.064 RESID 18 (R): HA 2.685 2.685 3.891 -1.206 RESID 18 (R): C 174.673 174.673 174.966 -0.293 RESID 18 (R): CA 54.676 54.676 55.364 -0.688 RESID 18 (R): CB 27.770 27.770 28.569 -0.798 RESID 18 (R): H 7.805 7.805 8.392 -0.587 RESID 19 (N): N 118.725 118.725 121.037 -2.312 RESID 19 (N): HA 4.460 4.460 4.532 -0.072 RESID 19 (N): C 175.272 175.272 175.465 -0.193 RESID 19 (N): CA 50.354 50.354 52.797 -2.443 RESID 19 (N): CB 37.174 37.174 38.134 -0.960 RESID 19 (N): H 6.939 6.939 7.886 -0.947 RESID 20 (W): N 123.054 123.054 125.833 -2.779 RESID 20 (W): HA 4.412 4.412 4.365 0.047 RESID 20 (W): C 177.950 177.950 178.184 -0.234 RESID 20 (W): CA 58.802 58.802 60.399 -1.597 RESID 20 (W): CB 30.600 30.600 29.145 1.455 RESID 20 (W): H 7.064 7.064 7.812 -0.748 RESID 21 (S): N 112.959 112.959 114.015 -1.056 RESID 21 (S): HA 4.171 4.171 4.303 -0.132 RESID 21 (S): C 176.653 176.653 176.209 0.444 RESID 21 (S): CA 61.632 61.632 60.890 0.742 RESID 21 (S): CB 62.389 62.389 62.608 -0.219 RESID 21 (S): H 8.526 8.526 8.373 0.153 RESID 22 (A): N 124.572 124.572 123.767 0.805 RESID 22 (A): HA 3.809 3.809 4.190 -0.381 RESID 22 (A): C 180.307 180.307 180.020 0.287 RESID 22 (A): CA 54.336 54.336 54.690 -0.354 RESID 22 (A): CB 16.820 16.820 18.446 -1.626 RESID 22 (A): H 7.130 7.130 8.132 -1.002 RESID 23 (I): N 118.436 118.436 117.463 0.973 RESID 23 (I): HA 3.585 3.585 3.830 -0.245 RESID 23 (I): C 177.684 177.684 177.532 0.152 RESID 23 (I): CA 65.871 65.871 61.681 4.190 RESID 23 (I): CB 38.452 38.452 36.665 1.787 RESID 23 (I): H 7.750 7.750 8.174 -0.424 RESID 24 (A): N 122.987 122.987 122.343 0.644 RESID 24 (A): HA 3.920 3.920 4.198 -0.278 RESID 24 (A): C 180.335 180.335 178.953 1.382 RESID 24 (A): CA 56.102 56.102 55.102 1.000 RESID 24 (A): CB 18.334 18.334 18.420 -0.086 RESID 24 (A): H 8.730 8.730 7.912 0.818 RESID 25 (R): N 117.188 117.188 118.393 -1.205 RESID 25 (R): HA 4.022 4.022 4.192 -0.170 RESID 25 (R): C 178.559 178.559 178.343 0.216 RESID 25 (R): CA 59.066 59.066 58.761 0.305 RESID 25 (R): CB 29.954 29.954 30.302 -0.348 RESID 25 (R): H 7.511 7.511 7.661 -0.150 RESID 26 (M): N 117.388 117.388 119.759 -2.371 RESID 26 (M): HA 4.029 4.029 4.265 -0.236 RESID 26 (M): C 177.655 177.655 177.517 0.138 RESID 26 (M): CA 58.926 58.926 58.823 0.103 RESID 26 (M): CB 34.267 34.267 33.048 1.219 RESID 26 (M): H 7.399 7.399 7.682 -0.283 RESID 27 (V): N 119.232 119.232 114.887 4.345 RESID 27 (V): HA 3.581 3.581 4.240 -0.659 RESID 27 (V): C 178.991 178.991 177.542 1.449 RESID 27 (V): CA 65.759 65.759 64.228 1.531 RESID 27 (V): CB 32.405 32.405 31.871 0.534 RESID 27 (V): H 8.526 8.526 8.221 0.305 RESID 28 (G): N 108.996 108.996 108.153 0.843 RESID 28 (G): C 175.739 175.739 175.176 0.563 RESID 28 (G): CA 47.250 47.250 45.530 1.720 RESID 28 (G): H 8.663 8.663 7.902 0.761 RESID 29 (S): N 112.827 112.827 112.766 0.061 RESID 29 (S): HA 4.291 4.291 4.237 0.054 RESID 29 (S): C 173.701 173.701 174.587 -0.886 RESID 29 (S): CA 57.352 57.352 59.859 -2.507 RESID 29 (S): CB 62.198 62.198 62.366 -0.168 RESID 29 (S): H 7.948 7.948 7.752 0.196 RESID 30 (K): N 119.562 119.562 118.680 0.882 RESID 30 (K): H 6.655 6.655 7.668 -1.013 RESID 31 (T): N 111.264 111.264 113.818 -2.554 RESID 31 (T): HA 4.377 4.377 4.611 -0.234 RESID 31 (T): C 176.481 176.481 175.455 1.026 RESID 31 (T): CA 60.302 60.302 60.701 -0.399 RESID 31 (T): CB 72.012 72.012 71.900 0.112 RESID 31 (T): H 8.900 8.900 7.925 0.975 RESID 32 (V): N 121.079 121.079 123.204 -2.125 RESID 32 (V): HA 3.520 3.520 3.790 -0.270 RESID 32 (V): C 177.818 177.818 177.613 0.205 RESID 32 (V): CA 68.065 68.065 65.762 2.303 RESID 32 (V): CB 31.830 31.830 31.603 0.227 RESID 32 (V): H 8.697 8.697 8.649 0.048 RESID 33 (S): N 113.769 113.769 114.061 -0.292 RESID 33 (S): HA 3.995 3.995 4.149 -0.154 RESID 33 (S): C 177.346 177.346 176.602 0.744 RESID 33 (S): CA 61.640 61.640 61.253 0.387 RESID 33 (S): CB 62.431 62.431 62.407 0.024 RESID 33 (S): H 8.334 8.334 8.174 0.160 RESID 34 (Q): N 120.084 120.084 121.314 -1.230 RESID 34 (Q): HA 4.303 4.303 4.316 -0.013 RESID 34 (Q): C 180.343 180.343 178.433 1.910 RESID 34 (Q): CA 59.282 59.282 59.236 0.046 RESID 34 (Q): CB 29.562 29.562 28.412 1.150 RESID 34 (Q): H 7.781 7.781 7.935 -0.154 RESID 35 (C): N 120.950 120.950 117.520 3.430 RESID 35 (C): HA 4.459 4.459 4.453 0.006 RESID 35 (C): C 175.170 175.170 176.843 -1.673 RESID 35 (C): CA 65.582 65.582 60.868 4.714 RESID 35 (C): CB 27.114 27.114 26.951 0.163 RESID 35 (C): H 8.748 8.748 7.987 0.761 RESID 36 (K): N 120.488 120.488 120.885 -0.397 RESID 36 (K): HA 2.225 2.225 3.953 -1.728 RESID 36 (K): C 177.848 177.848 179.268 -1.420 RESID 36 (K): CA 59.461 59.461 59.567 -0.106 RESID 36 (K): CB 31.934 31.934 31.839 0.095 RESID 36 (K): H 7.790 7.790 7.673 0.117 RESID 37 (N): N 116.085 116.085 117.797 -1.712 RESID 37 (N): HA 4.424 4.424 4.697 -0.273 RESID 37 (N): C 177.149 177.149 177.638 -0.489 RESID 37 (N): CA 56.086 56.086 56.222 -0.136 RESID 37 (N): CB 38.469 38.469 38.683 -0.214 RESID 37 (N): H 7.988 7.988 8.315 -0.327 RESID 38 (F): N 121.512 121.512 120.899 0.613 RESID 38 (F): HA 3.580 3.580 3.923 -0.343 RESID 38 (F): C 175.968 175.968 176.029 -0.061 RESID 38 (F): CA 60.657 60.657 61.222 -0.565 RESID 38 (F): CB 38.861 38.861 38.570 0.291 RESID 38 (F): H 8.117 8.117 7.963 0.154 RESID 39 (Y): N 114.465 114.465 117.578 -3.113 RESID 39 (Y): HA 3.667 3.667 4.003 -0.336 RESID 39 (Y): CA 61.848 61.848 61.219 0.629 RESID 39 (Y): CB 38.720 38.720 39.282 -0.562 RESID 39 (Y): H 7.723 7.723 7.572 0.151 RESID 48 (L): HA 4.087 4.087 4.108 -0.021 RESID 48 (L): C 179.076 179.076 177.777 1.299 RESID 48 (L): CA 57.264 57.264 58.057 -0.793 RESID 48 (L): CB 41.152 41.152 41.282 -0.130 RESID 49 (D): N 118.908 118.908 118.361 0.547 RESID 49 (D): HA 4.697 4.697 4.364 0.333 RESID 49 (D): C 179.483 179.483 178.170 1.313 RESID 49 (D): CA 57.486 57.486 57.739 -0.253 RESID 49 (D): CB 39.078 39.078 40.864 -1.786 RESID 49 (D): H 8.630 8.630 8.683 -0.053 RESID 50 (E): N 122.261 122.261 119.139 3.122 RESID 50 (E): HA 4.122 4.122 4.099 0.023 RESID 50 (E): C 179.120 179.120 178.982 0.138 RESID 50 (E): CA 59.381 59.381 58.734 0.647 RESID 50 (E): CB 29.183 29.183 29.135 0.048 RESID 50 (E): H 7.906 7.906 7.745 0.161 RESID 51 (I): N 120.582 120.582 121.531 -0.949 RESID 51 (I): HA 3.794 3.794 3.765 0.029 RESID 51 (I): CA 64.729 64.729 65.008 -0.280 RESID 51 (I): CB 37.463 37.463 37.880 -0.416 RESID 51 (I): H 7.296 7.296 7.345 -0.049 RESID 52 (L): HA 4.088 4.088 4.239 -0.151 RESID 52 (L): C 180.091 180.091 179.309 0.782 RESID 52 (L): CA 57.851 57.851 56.590 1.261 RESID 52 (L): CB 41.165 41.165 40.587 0.578 RESID 53 (Q): N 121.069 121.069 119.600 1.469 RESID 53 (Q): HA 4.180 4.180 3.963 0.217 RESID 53 (Q): C 178.551 178.551 178.282 0.269 RESID 53 (Q): CA 58.801 58.801 58.793 0.008 RESID 53 (Q): CB 27.751 27.751 28.291 -0.540 RESID 53 (Q): H 8.075 8.075 7.969 0.106 RESID 54 (Q): N 119.983 119.983 118.421 1.562 RESID 54 (Q): HA 4.020 4.020 4.024 -0.004 RESID 54 (Q): C 179.376 179.376 178.466 0.910 RESID 54 (Q): CA 58.832 58.832 58.368 0.464 RESID 54 (Q): CB 28.078 28.078 28.137 -0.059 RESID 54 (Q): H 7.900 7.900 8.037 -0.137 RESID 55 (H): N 120.410 120.410 120.138 0.272 RESID 55 (H): HA 4.314 4.314 4.088 0.226 RESID 55 (H): C 176.222 176.222 177.128 -0.906 RESID 55 (H): CA 60.002 60.002 59.873 0.129 RESID 55 (H): CB 28.163 28.163 29.727 -1.563 RESID 55 (H): H 8.637 8.637 8.067 0.570 RESID 56 (K): N 120.014 120.014 119.243 0.771 RESID 56 (K): HA 3.765 3.765 3.871 -0.106 RESID 56 (K): C 179.024 179.024 178.776 0.248 RESID 56 (K): CA 59.646 59.646 59.731 -0.085 RESID 56 (K): CB 32.195 32.195 32.438 -0.243 RESID 56 (K): H 7.944 7.944 7.933 0.011 RESID 57 (L): N 119.352 119.352 116.300 3.052 RESID 57 (L): HA 4.054 4.054 4.267 -0.213 RESID 57 (L): C 179.386 179.386 179.072 0.314 RESID 57 (L): CA 57.646 57.646 57.504 0.142 RESID 57 (L): CB 41.779 41.779 41.256 0.523 RESID 57 (L): H 7.870 7.870 7.589 0.281 RESID 58 (K): N 121.054 121.054 120.109 0.945 RESID 58 (K): HA 3.968 3.968 3.890 0.078 RESID 58 (K): C 178.872 178.872 178.814 0.058 RESID 58 (K): CA 59.306 59.306 59.277 0.029 RESID 58 (K): CB 32.253 32.253 32.170 0.083 RESID 58 (K): H 7.943 7.943 8.070 -0.127 RESID 59 (M): N 117.676 117.676 119.183 -1.507 RESID 59 (M): HA 4.164 4.164 4.234 -0.070 RESID 59 (M): C 179.131 179.131 178.151 0.980 RESID 59 (M): CA 57.271 57.271 57.225 0.046 RESID 59 (M): CB 31.676 31.676 32.060 -0.384 RESID 59 (M): H 7.910 7.910 7.633 0.277 RESID 60 (E): N 120.695 120.695 118.441 2.254 RESID 60 (E): HA 4.000 4.000 3.922 0.078 RESID 60 (E): C 178.407 178.407 178.976 -0.569 RESID 60 (E): CA 59.278 59.278 59.552 -0.274 RESID 60 (E): CB 29.469 29.469 29.361 0.108 RESID 60 (E): H 8.005 8.005 7.900 0.105 RESID 61 (K): N 119.944 119.944 119.088 0.856 RESID 61 (K): HA 4.074 4.074 4.060 0.014 RESID 61 (K): C 179.350 179.350 178.951 0.399 RESID 61 (K): CA 59.052 59.052 59.236 -0.185 RESID 61 (K): CB 32.241 32.241 32.344 -0.103 RESID 61 (K): H 7.993 7.993 7.759 0.234 RESID 62 (E): N 119.421 119.421 119.385 0.036 RESID 62 (E): HA 4.052 4.052 4.055 -0.003 RESID 62 (E): C 178.434 178.434 178.732 -0.298 RESID 62 (E): CA 58.578 58.578 58.895 -0.317 RESID 62 (E): CB 29.511 29.511 29.218 0.293 RESID 62 (E): H 8.011 8.011 8.096 -0.085 RESID 63 (R): N 120.087 120.087 120.553 -0.466 RESID 63 (R): HA 4.063 4.063 3.962 0.101 RESID 63 (R): C 178.289 178.289 177.992 0.297 RESID 63 (R): CA 58.729 58.729 59.055 -0.326 RESID 63 (R): CB 29.984 29.984 29.990 -0.006 RESID 63 (R): H 8.038 8.038 8.008 0.030 RESID 64 (N): N 117.835 117.835 117.834 0.001 RESID 64 (N): HA 4.526 4.526 4.471 0.055 RESID 64 (N): C 176.397 176.397 177.521 -1.124 RESID 64 (N): CA 54.675 54.675 56.039 -1.364 RESID 64 (N): CB 38.495 38.495 38.196 0.299 RESID 64 (N): H 8.176 8.176 7.957 0.219 RESID 65 (A): N 122.797 122.797 121.992 0.805 RESID 65 (A): HA 4.204 4.204 4.245 -0.041 RESID 65 (A): C 178.776 178.776 179.856 -1.080 RESID 65 (A): CA 53.758 53.758 54.771 -1.013 RESID 65 (A): CB 18.769 18.769 18.740 0.029 RESID 65 (A): H 7.883 7.883 7.894 -0.011 RESID 66 (R): N 118.042 118.042 116.692 1.350 RESID 66 (R): HA 4.213 4.213 4.114 0.099 RESID 66 (R): C 177.040 177.040 178.060 -1.020 RESID 66 (R): CA 57.070 57.070 58.305 -1.235 RESID 66 (R): CB 30.385 30.385 29.942 0.443 RESID 66 (R): H 7.855 7.855 7.901 -0.046 RESID 67 (R): N 120.431 120.431 118.584 1.847 RESID 67 (R): HA 4.214 4.214 4.245 -0.031 RESID 67 (R): C 176.547 176.547 177.481 -0.934 RESID 67 (R): CA 56.886 56.886 56.334 0.552 RESID 67 (R): CB 30.325 30.325 29.988 0.337 RESID 67 (R): H 7.873 7.873 7.970 -0.097 RESID 68 (K): N 121.690 121.690 121.866 -0.176 RESID 68 (K): HA 4.265 4.265 4.374 -0.109 RESID 68 (K): C 176.561 176.561 175.596 0.965 RESID 68 (K): CA 56.926 56.926 55.543 1.383 RESID 68 (K): CB 32.886 32.886 31.212 1.674 RESID 68 (K): H 8.040 8.040 7.464 0.576 RESID 69 (K): N 122.486 122.486 124.184 -1.698 RESID 69 (K): HA 4.269 4.269 4.219 0.050 RESID 69 (K): C 176.383 176.383 176.663 -0.280 RESID 69 (K): CA 56.500 56.500 57.084 -0.584 RESID 69 (K): CB 33.100 33.100 31.540 1.560 RESID 69 (K): H 8.116 8.116 8.298 -0.182 RESID 70 (K): N 123.589 123.589 121.480 2.109 RESID 70 (K): HA 4.247 4.247 4.406 -0.159 RESID 70 (K): C 175.618 175.618 176.545 -0.927 RESID 70 (K): CA 56.693 56.693 56.336 0.357 RESID 70 (K): CB 33.089 33.089 33.470 -0.381 RESID 70 (K): H 8.247 8.247 8.591 -0.344 N HA C CA CB H RESID 3 (E): -4.125 -0.070 1.229 0.356 -0.168 0.121 RESID 4 (E): 1.590 0.022 0.757 0.278 0.002 0.022 RESID 5 (E): 1.535 -0.055 0.766 1.043 2.291 -0.023 RESID 6 (M): -3.249 -0.421 -0.004 1.412 0.259 -0.077 RESID 7 (G): 0.682 ----- 1.699 0.102 ----- 0.338 RESID 8 (T): 2.009 -0.091 -0.385 -0.172 -0.903 0.435 RESID 9 (A): 0.874 -0.183 0.533 0.921 -0.039 0.549 RESID 10 (K): -3.148 -0.225 0.502 1.884 -0.243 0.208 RESID 11 (K): 2.456 -0.087 0.208 1.152 0.155 -0.249 RESID 12 (G): 0.897 ----- -1.426 1.860 ----- 0.994 RESID 13 (L): 1.118 -0.302 -0.690 0.284 0.606 0.373 RESID 14 (L): 0.624 0.044 0.955 0.477 -0.000 -0.583 RESID 15 (E): -0.141 0.068 0.515 0.320 0.574 0.208 RESID 16 (H): -0.950 0.208 0.089 -2.029 0.921 0.652 RESID 17 (G): 4.771 ----- -0.631 1.362 ----- -0.157 RESID 18 (R): 1.064 -1.206 -0.293 -0.688 -0.798 -0.587 RESID 19 (N): -2.312 -0.072 -0.193 -2.443 -0.960 -0.947 RESID 20 (W): -2.779 0.047 -0.234 -1.597 1.455 -0.748 RESID 21 (S): -1.056 -0.132 0.444 0.742 -0.219 0.153 RESID 22 (A): 0.805 -0.381 0.287 -0.354 -1.626 -1.002 RESID 23 (I): 0.973 -0.245 0.152 4.190 1.787 -0.424 RESID 24 (A): 0.644 -0.278 1.382 1.000 -0.086 0.818 RESID 25 (R): -1.205 -0.170 0.216 0.305 -0.348 -0.150 RESID 26 (M): -2.371 -0.236 0.138 0.103 1.219 -0.283 RESID 27 (V): 4.345 -0.659 1.449 1.531 0.534 0.305 RESID 28 (G): 0.843 ----- 0.563 1.720 ----- 0.761 RESID 29 (S): 0.061 0.054 -0.886 -2.507 -0.168 0.196 RESID 30 (K): 0.882 ----- ----- ----- ----- -1.013 RESID 31 (T): -2.554 -0.234 1.026 -0.399 0.112 0.975 RESID 32 (V): -2.125 -0.270 0.205 2.303 0.227 0.048 RESID 33 (S): -0.292 -0.154 0.744 0.387 0.024 0.160 RESID 34 (Q): -1.230 -0.013 1.910 0.046 1.150 -0.154 RESID 35 (C): 3.430 0.006 -1.673 4.714 0.163 0.761 RESID 36 (K): -0.397 -1.728 -1.420 -0.106 0.095 0.117 RESID 37 (N): -1.712 -0.273 -0.489 -0.136 -0.214 -0.327 RESID 38 (F): 0.613 -0.343 -0.061 -0.565 0.291 0.154 RESID 39 (Y): -3.113 -0.336 ----- 0.629 -0.562 0.151 RESID 48 (L): ----- -0.021 1.299 -0.793 -0.130 ----- RESID 49 (D): 0.547 0.333 1.313 -0.253 -1.786 -0.053 RESID 50 (E): 3.122 0.023 0.138 0.647 0.048 0.161 RESID 51 (I): -0.949 0.029 ----- -0.280 -0.416 -0.049 RESID 52 (L): ----- -0.151 0.782 1.261 0.578 ----- RESID 53 (Q): 1.469 0.217 0.269 0.008 -0.540 0.106 RESID 54 (Q): 1.562 -0.004 0.910 0.464 -0.059 -0.137 RESID 55 (H): 0.272 0.226 -0.906 0.129 -1.563 0.570 RESID 56 (K): 0.771 -0.106 0.248 -0.085 -0.243 0.011 RESID 57 (L): 3.052 -0.213 0.314 0.142 0.523 0.281 RESID 58 (K): 0.945 0.078 0.058 0.029 0.083 -0.127 RESID 59 (M): -1.507 -0.070 0.980 0.046 -0.384 0.277 RESID 60 (E): 2.254 0.078 -0.569 -0.274 0.108 0.105 RESID 61 (K): 0.856 0.014 0.399 -0.185 -0.103 0.234 RESID 62 (E): 0.036 -0.003 -0.298 -0.317 0.293 -0.085 RESID 63 (R): -0.466 0.101 0.297 -0.326 -0.006 0.030 RESID 64 (N): 0.001 0.055 -1.124 -1.364 0.299 0.219 RESID 65 (A): 0.805 -0.041 -1.080 -1.013 0.029 -0.011 RESID 66 (R): 1.350 0.099 -1.020 -1.235 0.443 -0.046 RESID 67 (R): 1.847 -0.031 -0.934 0.552 0.337 -0.097 RESID 68 (K): -0.176 -0.109 0.965 1.383 1.674 0.576 RESID 69 (K): -1.698 0.050 -0.280 -0.584 1.560 -0.182 RESID 70 (K): 2.109 -0.159 -0.927 0.357 -0.381 -0.344 DATA CS_STAT_INFO N RMS: 1.971 ppm Count: 59 Average Difference: -0.157 +/- 1.982 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 64 Average Difference: 0.124 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 58 Average Difference: -0.146 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 60 Average Difference: -0.229 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 56 Average Difference: -0.121 +/- 0.785 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 59 Average Difference: -0.069 +/- 0.447 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 118.585 -3.713 RESID 2 (T): HA 4.639 4.639 4.554 0.085 RESID 2 (T): C 175.858 175.858 175.448 0.410 RESID 2 (T): CA 59.992 59.992 61.718 -1.726 RESID 2 (T): CB 71.359 71.359 70.548 0.811 RESID 2 (T): H 9.423 9.423 8.206 1.217 RESID 3 (E): N 121.694 121.694 122.268 -0.574 RESID 3 (E): HA 4.019 4.019 3.922 0.097 RESID 3 (E): C 179.808 179.808 178.443 1.365 RESID 3 (E): CA 60.242 60.242 59.604 0.638 RESID 3 (E): CB 29.333 29.333 29.311 0.022 RESID 3 (E): H 9.120 9.120 8.974 0.146 RESID 4 (E): N 120.617 120.617 118.760 1.857 RESID 4 (E): HA 4.102 4.102 4.038 0.064 RESID 4 (E): C 179.604 179.604 178.661 0.943 RESID 4 (E): CA 59.903 59.903 59.353 0.550 RESID 4 (E): CB 29.169 29.169 28.909 0.260 RESID 4 (E): H 8.735 8.735 8.734 0.001 RESID 5 (E): N 120.811 120.811 118.262 2.549 RESID 5 (E): HA 4.074 4.074 4.174 -0.100 RESID 5 (E): C 179.511 179.511 178.973 0.538 RESID 5 (E): CA 59.467 59.467 58.305 1.162 RESID 5 (E): CB 31.413 31.413 28.684 2.729 RESID 5 (E): H 7.887 7.887 7.775 0.112 RESID 6 (M): N 117.260 117.260 120.318 -3.058 RESID 6 (M): HA 3.665 3.665 4.413 -0.748 RESID 6 (M): C 178.480 178.480 178.388 0.092 RESID 6 (M): CA 60.134 60.134 58.804 1.330 RESID 6 (M): CB 33.059 33.059 32.662 0.397 RESID 6 (M): H 8.607 8.607 8.641 -0.034 RESID 7 (G): N 106.564 106.564 106.160 0.404 RESID 7 (G): C 177.376 177.376 175.906 1.470 RESID 7 (G): CA 47.332 47.332 47.241 0.091 RESID 7 (G): H 8.494 8.494 8.037 0.457 RESID 8 (T): N 121.127 121.127 118.245 2.882 RESID 8 (T): HA 3.956 3.956 4.111 -0.155 RESID 8 (T): C 175.895 175.895 176.005 -0.110 RESID 8 (T): CA 66.737 66.737 65.729 1.008 RESID 8 (T): CB 67.623 67.623 68.397 -0.773 RESID 8 (T): H 8.242 8.242 7.845 0.397 RESID 9 (A): N 125.226 125.226 125.177 0.049 RESID 9 (A): HA 3.879 3.879 4.194 -0.315 RESID 9 (A): C 179.361 179.361 179.104 0.257 RESID 9 (A): CA 55.744 55.744 55.321 0.423 RESID 9 (A): CB 17.689 17.689 18.200 -0.511 RESID 9 (A): H 8.605 8.605 8.110 0.495 RESID 10 (K): N 116.449 116.449 119.532 -3.083 RESID 10 (K): HA 3.894 3.894 4.168 -0.274 RESID 10 (K): C 179.264 179.264 178.764 0.500 RESID 10 (K): CA 61.254 61.254 59.369 1.885 RESID 10 (K): CB 32.192 32.192 32.421 -0.229 RESID 10 (K): H 8.149 8.149 8.045 0.104 RESID 11 (K): N 121.248 121.248 119.045 2.203 RESID 11 (K): HA 4.027 4.027 4.071 -0.044 RESID 11 (K): C 179.168 179.168 178.715 0.453 RESID 11 (K): CA 59.611 59.611 59.059 0.552 RESID 11 (K): CB 32.109 32.109 31.896 0.213 RESID 11 (K): H 7.747 7.747 7.993 -0.246 RESID 12 (G): N 108.727 108.727 107.339 1.388 RESID 12 (G): C 174.800 174.800 176.286 -1.486 RESID 12 (G): CA 49.019 49.019 47.224 1.795 RESID 12 (G): H 8.838 8.838 7.934 0.904 RESID 13 (L): N 124.189 124.189 122.638 1.551 RESID 13 (L): HA 4.089 4.089 3.898 0.191 RESID 13 (L): C 179.023 179.023 178.927 0.096 RESID 13 (L): CA 57.479 57.479 57.450 0.029 RESID 13 (L): CB 42.555 42.555 41.833 0.722 RESID 13 (L): H 8.520 8.520 8.211 0.309 RESID 14 (L): N 119.512 119.512 119.820 -0.308 RESID 14 (L): HA 3.958 3.958 3.728 0.230 RESID 14 (L): C 178.844 178.844 178.297 0.547 RESID 14 (L): CA 57.935 57.935 57.706 0.229 RESID 14 (L): CB 41.665 41.665 41.952 -0.287 RESID 14 (L): H 7.322 7.322 7.718 -0.396 RESID 15 (E): N 117.254 117.254 116.601 0.653 RESID 15 (E): HA 4.002 4.002 3.758 0.244 RESID 15 (E): C 178.636 178.636 179.067 -0.431 RESID 15 (E): CA 58.677 58.677 58.728 -0.051 RESID 15 (E): CB 30.423 30.423 29.214 1.209 RESID 15 (E): H 7.940 7.940 7.799 0.141 RESID 16 (H): N 113.397 113.397 114.031 -0.634 RESID 16 (H): HA 4.766 4.766 4.519 0.247 RESID 16 (H): C 176.465 176.465 176.214 0.251 RESID 16 (H): CA 55.527 55.527 56.272 -0.745 RESID 16 (H): CB 32.394 32.394 30.414 1.980 RESID 16 (H): H 8.732 8.732 8.019 0.713 RESID 17 (G): N 112.392 112.392 108.553 3.839 RESID 17 (G): C 172.914 172.914 174.257 -1.343 RESID 17 (G): CA 45.731 45.731 45.068 0.663 RESID 17 (G): H 7.475 7.475 7.833 -0.358 RESID 18 (R): N 121.605 121.605 116.683 4.922 RESID 18 (R): HA 2.685 2.685 3.375 -0.690 RESID 18 (R): C 174.673 174.673 174.207 0.466 RESID 18 (R): CA 54.676 54.676 56.897 -2.221 RESID 18 (R): CB 27.770 27.770 29.020 -1.250 RESID 18 (R): H 7.805 7.805 8.024 -0.219 RESID 19 (N): N 118.725 118.725 118.077 0.648 RESID 19 (N): HA 4.460 4.460 4.474 -0.014 RESID 19 (N): C 175.272 175.272 176.152 -0.880 RESID 19 (N): CA 50.354 50.354 52.560 -2.207 RESID 19 (N): CB 37.174 37.174 37.623 -0.450 RESID 19 (N): H 6.939 6.939 8.070 -1.131 RESID 20 (W): N 123.054 123.054 127.378 -4.324 RESID 20 (W): HA 4.412 4.412 4.450 -0.038 RESID 20 (W): C 177.950 177.950 178.013 -0.063 RESID 20 (W): CA 58.802 58.802 59.962 -1.159 RESID 20 (W): CB 30.600 30.600 28.805 1.795 RESID 20 (W): H 7.064 7.064 8.098 -1.034 RESID 21 (S): N 112.959 112.959 114.575 -1.616 RESID 21 (S): HA 4.171 4.171 4.178 -0.007 RESID 21 (S): C 176.653 176.653 176.671 -0.018 RESID 21 (S): CA 61.632 61.632 61.856 -0.224 RESID 21 (S): CB 62.389 62.389 62.488 -0.099 RESID 21 (S): H 8.526 8.526 8.269 0.257 RESID 22 (A): N 124.572 124.572 124.458 0.114 RESID 22 (A): HA 3.809 3.809 3.994 -0.185 RESID 22 (A): C 180.307 180.307 179.569 0.738 RESID 22 (A): CA 54.336 54.336 54.864 -0.528 RESID 22 (A): CB 16.820 16.820 18.042 -1.222 RESID 22 (A): H 7.130 7.130 8.070 -0.940 RESID 23 (I): N 118.436 118.436 118.544 -0.108 RESID 23 (I): HA 3.585 3.585 3.812 -0.227 RESID 23 (I): C 177.684 177.684 177.876 -0.192 RESID 23 (I): CA 65.871 65.871 61.906 3.966 RESID 23 (I): CB 38.452 38.452 36.539 1.913 RESID 23 (I): H 7.750 7.750 7.518 0.232 RESID 24 (A): N 122.987 122.987 122.256 0.731 RESID 24 (A): HA 3.920 3.920 4.075 -0.155 RESID 24 (A): C 180.335 180.335 179.065 1.270 RESID 24 (A): CA 56.102 56.102 55.524 0.578 RESID 24 (A): CB 18.334 18.334 18.407 -0.073 RESID 24 (A): H 8.730 8.730 8.490 0.240 RESID 25 (R): N 117.188 117.188 118.704 -1.516 RESID 25 (R): HA 4.022 4.022 4.167 -0.145 RESID 25 (R): C 178.559 178.559 178.465 0.094 RESID 25 (R): CA 59.066 59.066 58.852 0.214 RESID 25 (R): CB 29.954 29.954 30.345 -0.391 RESID 25 (R): H 7.511 7.511 7.677 -0.166 RESID 26 (M): N 117.388 117.388 119.399 -2.011 RESID 26 (M): HA 4.029 4.029 4.242 -0.213 RESID 26 (M): C 177.655 177.655 177.767 -0.112 RESID 26 (M): CA 58.926 58.926 58.706 0.220 RESID 26 (M): CB 34.267 34.267 33.121 1.146 RESID 26 (M): H 7.399 7.399 7.744 -0.345 RESID 27 (V): N 119.232 119.232 113.872 5.360 RESID 27 (V): HA 3.581 3.581 4.203 -0.622 RESID 27 (V): C 178.991 178.991 177.460 1.531 RESID 27 (V): CA 65.759 65.759 63.995 1.764 RESID 27 (V): CB 32.405 32.405 32.393 0.012 RESID 27 (V): H 8.526 8.526 8.298 0.228 RESID 28 (G): N 108.996 108.996 107.993 1.003 RESID 28 (G): C 175.739 175.739 174.960 0.779 RESID 28 (G): CA 47.250 47.250 44.899 2.351 RESID 28 (G): H 8.663 8.663 7.739 0.924 RESID 29 (S): N 112.827 112.827 113.813 -0.986 RESID 29 (S): HA 4.291 4.291 4.230 0.061 RESID 29 (S): C 173.701 173.701 173.941 -0.240 RESID 29 (S): CA 57.352 57.352 59.483 -2.131 RESID 29 (S): CB 62.198 62.198 62.245 -0.047 RESID 29 (S): H 7.948 7.948 7.932 0.016 RESID 30 (K): N 119.562 119.562 119.439 0.123 RESID 30 (K): H 6.655 6.655 8.000 -1.345 RESID 31 (T): N 111.264 111.264 116.475 -5.211 RESID 31 (T): HA 4.377 4.377 4.326 0.051 RESID 31 (T): C 176.481 176.481 176.659 -0.178 RESID 31 (T): CA 60.302 60.302 62.692 -2.390 RESID 31 (T): CB 72.012 72.012 69.183 2.829 RESID 31 (T): H 8.900 8.900 8.112 0.788 RESID 32 (V): N 121.079 121.079 125.598 -4.519 RESID 32 (V): HA 3.520 3.520 3.706 -0.186 RESID 32 (V): C 177.818 177.818 177.955 -0.137 RESID 32 (V): CA 68.065 68.065 65.502 2.563 RESID 32 (V): CB 31.830 31.830 31.815 0.015 RESID 32 (V): H 8.697 8.697 8.483 0.214 RESID 33 (S): N 113.769 113.769 114.488 -0.719 RESID 33 (S): HA 3.995 3.995 4.104 -0.109 RESID 33 (S): C 177.346 177.346 176.137 1.209 RESID 33 (S): CA 61.640 61.640 61.186 0.454 RESID 33 (S): CB 62.431 62.431 62.641 -0.210 RESID 33 (S): H 8.334 8.334 8.172 0.162 RESID 34 (Q): N 120.084 120.084 120.918 -0.834 RESID 34 (Q): HA 4.303 4.303 4.181 0.122 RESID 34 (Q): C 180.343 180.343 177.995 2.348 RESID 34 (Q): CA 59.282 59.282 58.901 0.381 RESID 34 (Q): CB 29.562 29.562 28.353 1.209 RESID 34 (Q): H 7.781 7.781 7.875 -0.094 RESID 35 (C): N 120.950 120.950 117.772 3.178 RESID 35 (C): HA 4.459 4.459 4.357 0.102 RESID 35 (C): C 175.170 175.170 177.100 -1.930 RESID 35 (C): CA 65.582 65.582 61.236 4.346 RESID 35 (C): CB 27.114 27.114 27.029 0.085 RESID 35 (C): H 8.748 8.748 7.822 0.926 RESID 36 (K): N 120.488 120.488 120.159 0.329 RESID 36 (K): HA 2.225 2.225 3.392 -1.167 RESID 36 (K): C 177.848 177.848 178.961 -1.113 RESID 36 (K): CA 59.461 59.461 59.807 -0.346 RESID 36 (K): CB 31.934 31.934 31.944 -0.010 RESID 36 (K): H 7.790 7.790 7.463 0.327 RESID 37 (N): N 116.085 116.085 117.750 -1.665 RESID 37 (N): HA 4.424 4.424 4.293 0.131 RESID 37 (N): C 177.149 177.149 177.559 -0.410 RESID 37 (N): CA 56.086 56.086 55.697 0.389 RESID 37 (N): CB 38.469 38.469 38.054 0.415 RESID 37 (N): H 7.988 7.988 8.030 -0.042 RESID 38 (F): N 121.512 121.512 121.721 -0.209 RESID 38 (F): HA 3.580 3.580 3.865 -0.285 RESID 38 (F): C 175.968 175.968 176.707 -0.739 RESID 38 (F): CA 60.657 60.657 60.897 -0.240 RESID 38 (F): CB 38.861 38.861 38.305 0.556 RESID 38 (F): H 8.117 8.117 8.329 -0.212 RESID 39 (Y): N 114.465 114.465 118.738 -4.273 RESID 39 (Y): HA 3.667 3.667 4.062 -0.395 RESID 39 (Y): CA 61.848 61.848 60.752 1.096 RESID 39 (Y): CB 38.720 38.720 38.169 0.551 RESID 39 (Y): H 7.723 7.723 7.823 -0.100 RESID 48 (L): HA 4.087 4.087 4.263 -0.176 RESID 48 (L): C 179.076 179.076 178.346 0.730 RESID 48 (L): CA 57.264 57.264 57.883 -0.619 RESID 48 (L): CB 41.152 41.152 41.456 -0.304 RESID 49 (D): N 118.908 118.908 119.102 -0.194 RESID 49 (D): HA 4.697 4.697 4.300 0.397 RESID 49 (D): C 179.483 179.483 178.698 0.785 RESID 49 (D): CA 57.486 57.486 58.395 -0.909 RESID 49 (D): CB 39.078 39.078 40.351 -1.273 RESID 49 (D): H 8.630 8.630 8.802 -0.172 RESID 50 (E): N 122.261 122.261 120.275 1.986 RESID 50 (E): HA 4.122 4.122 4.199 -0.077 RESID 50 (E): C 179.120 179.120 178.592 0.528 RESID 50 (E): CA 59.381 59.381 58.733 0.648 RESID 50 (E): CB 29.183 29.183 29.388 -0.205 RESID 50 (E): H 7.906 7.906 7.571 0.335 RESID 51 (I): N 120.582 120.582 120.971 -0.389 RESID 51 (I): HA 3.794 3.794 3.748 0.046 RESID 51 (I): CA 64.729 64.729 65.204 -0.475 RESID 51 (I): CB 37.463 37.463 37.762 -0.299 RESID 51 (I): H 7.296 7.296 8.054 -0.758 RESID 52 (L): HA 4.088 4.088 4.048 0.040 RESID 52 (L): C 180.091 180.091 178.815 1.276 RESID 52 (L): CA 57.851 57.851 57.914 -0.063 RESID 52 (L): CB 41.165 41.165 40.921 0.244 RESID 53 (Q): N 121.069 121.069 118.851 2.218 RESID 53 (Q): HA 4.180 4.180 3.965 0.215 RESID 53 (Q): C 178.551 178.551 178.300 0.251 RESID 53 (Q): CA 58.801 58.801 58.708 0.093 RESID 53 (Q): CB 27.751 27.751 28.185 -0.434 RESID 53 (Q): H 8.075 8.075 7.730 0.345 RESID 54 (Q): N 119.983 119.983 117.889 2.094 RESID 54 (Q): HA 4.020 4.020 3.990 0.030 RESID 54 (Q): C 179.376 179.376 178.527 0.849 RESID 54 (Q): CA 58.832 58.832 58.569 0.263 RESID 54 (Q): CB 28.078 28.078 28.180 -0.102 RESID 54 (Q): H 7.900 7.900 8.249 -0.349 RESID 55 (H): N 120.410 120.410 119.725 0.685 RESID 55 (H): HA 4.314 4.314 4.212 0.102 RESID 55 (H): C 176.222 176.222 177.246 -1.024 RESID 55 (H): CA 60.002 60.002 59.568 0.434 RESID 55 (H): CB 28.163 28.163 29.903 -1.740 RESID 55 (H): H 8.637 8.637 7.860 0.777 RESID 56 (K): N 120.014 120.014 119.491 0.523 RESID 56 (K): HA 3.765 3.765 3.877 -0.112 RESID 56 (K): C 179.024 179.024 178.638 0.386 RESID 56 (K): CA 59.646 59.646 59.631 0.015 RESID 56 (K): CB 32.195 32.195 32.550 -0.355 RESID 56 (K): H 7.944 7.944 7.486 0.458 RESID 57 (L): N 119.352 119.352 116.392 2.960 RESID 57 (L): HA 4.054 4.054 4.493 -0.439 RESID 57 (L): C 179.386 179.386 179.266 0.120 RESID 57 (L): CA 57.646 57.646 57.463 0.183 RESID 57 (L): CB 41.779 41.779 41.208 0.571 RESID 57 (L): H 7.870 7.870 7.856 0.014 RESID 58 (K): N 121.054 121.054 119.754 1.300 RESID 58 (K): HA 3.968 3.968 3.899 0.069 RESID 58 (K): C 178.872 178.872 178.946 -0.074 RESID 58 (K): CA 59.306 59.306 59.446 -0.140 RESID 58 (K): CB 32.253 32.253 32.098 0.155 RESID 58 (K): H 7.943 7.943 8.002 -0.059 RESID 59 (M): N 117.676 117.676 119.192 -1.516 RESID 59 (M): HA 4.164 4.164 4.095 0.069 RESID 59 (M): C 179.131 179.131 177.746 1.385 RESID 59 (M): CA 57.271 57.271 58.508 -1.238 RESID 59 (M): CB 31.676 31.676 32.560 -0.884 RESID 59 (M): H 7.910 7.910 7.449 0.461 RESID 60 (E): N 120.695 120.695 120.014 0.681 RESID 60 (E): HA 4.000 4.000 3.856 0.144 RESID 60 (E): C 178.407 178.407 178.602 -0.195 RESID 60 (E): CA 59.278 59.278 59.870 -0.592 RESID 60 (E): CB 29.469 29.469 29.730 -0.261 RESID 60 (E): H 8.005 8.005 8.159 -0.154 RESID 61 (K): N 119.944 119.944 117.671 2.273 RESID 61 (K): HA 4.074 4.074 4.041 0.033 RESID 61 (K): C 179.350 179.350 179.148 0.202 RESID 61 (K): CA 59.052 59.052 59.179 -0.127 RESID 61 (K): CB 32.241 32.241 32.305 -0.064 RESID 61 (K): H 7.993 7.993 7.913 0.080 RESID 62 (E): N 119.421 119.421 119.187 0.234 RESID 62 (E): HA 4.052 4.052 4.112 -0.060 RESID 62 (E): C 178.434 178.434 178.466 -0.032 RESID 62 (E): CA 58.578 58.578 59.044 -0.466 RESID 62 (E): CB 29.511 29.511 29.006 0.504 RESID 62 (E): H 8.011 8.011 7.768 0.243 RESID 63 (R): N 120.087 120.087 119.916 0.171 RESID 63 (R): HA 4.063 4.063 4.032 0.031 RESID 63 (R): C 178.289 178.289 178.491 -0.202 RESID 63 (R): CA 58.729 58.729 59.093 -0.364 RESID 63 (R): CB 29.984 29.984 30.225 -0.241 RESID 63 (R): H 8.038 8.038 8.017 0.021 RESID 64 (N): N 117.835 117.835 117.893 -0.058 RESID 64 (N): HA 4.526 4.526 4.501 0.025 RESID 64 (N): C 176.397 176.397 177.187 -0.790 RESID 64 (N): CA 54.675 54.675 56.231 -1.556 RESID 64 (N): CB 38.495 38.495 38.803 -0.308 RESID 64 (N): H 8.176 8.176 7.804 0.372 RESID 65 (A): N 122.797 122.797 121.751 1.046 RESID 65 (A): HA 4.204 4.204 4.152 0.052 RESID 65 (A): C 178.776 178.776 178.703 0.073 RESID 65 (A): CA 53.758 53.758 54.460 -0.702 RESID 65 (A): CB 18.769 18.769 18.627 0.142 RESID 65 (A): H 7.883 7.883 7.791 0.092 RESID 66 (R): N 118.042 118.042 114.973 3.069 RESID 66 (R): HA 4.213 4.213 4.158 0.055 RESID 66 (R): C 177.040 177.040 177.519 -0.479 RESID 66 (R): CA 57.070 57.070 58.287 -1.217 RESID 66 (R): CB 30.385 30.385 30.216 0.169 RESID 66 (R): H 7.855 7.855 7.932 -0.077 RESID 67 (R): N 120.431 120.431 118.107 2.324 RESID 67 (R): HA 4.214 4.214 4.377 -0.163 RESID 67 (R): C 176.547 176.547 176.901 -0.354 RESID 67 (R): CA 56.886 56.886 55.118 1.768 RESID 67 (R): CB 30.325 30.325 30.223 0.102 RESID 67 (R): H 7.873 7.873 7.577 0.296 RESID 68 (K): N 121.690 121.690 121.792 -0.102 RESID 68 (K): HA 4.265 4.265 4.315 -0.050 RESID 68 (K): C 176.561 176.561 175.941 0.620 RESID 68 (K): CA 56.926 56.926 56.242 0.684 RESID 68 (K): CB 32.886 32.886 31.434 1.452 RESID 68 (K): H 8.040 8.040 7.471 0.569 RESID 69 (K): N 122.486 122.486 124.499 -2.013 RESID 69 (K): HA 4.269 4.269 4.003 0.266 RESID 69 (K): C 176.383 176.383 175.661 0.722 RESID 69 (K): CA 56.500 56.500 56.828 -0.328 RESID 69 (K): CB 33.100 33.100 30.842 2.258 RESID 69 (K): H 8.116 8.116 8.476 -0.360 RESID 70 (K): N 123.589 123.589 120.108 3.481 RESID 70 (K): HA 4.247 4.247 4.346 -0.099 RESID 70 (K): C 175.618 175.618 176.077 -0.459 RESID 70 (K): CA 56.693 56.693 56.618 0.075 RESID 70 (K): CB 33.089 33.089 33.375 -0.286 RESID 70 (K): H 8.247 8.247 8.204 0.043 N HA C CA CB H RESID 3 (E): -0.574 0.097 1.365 0.638 0.022 0.146 RESID 4 (E): 1.857 0.064 0.943 0.550 0.260 0.001 RESID 5 (E): 2.549 -0.100 0.538 1.162 2.729 0.112 RESID 6 (M): -3.058 -0.748 0.092 1.330 0.397 -0.034 RESID 7 (G): 0.404 ----- 1.470 0.091 ----- 0.457 RESID 8 (T): 2.882 -0.155 -0.110 1.008 -0.773 0.397 RESID 9 (A): 0.049 -0.315 0.257 0.423 -0.511 0.495 RESID 10 (K): -3.083 -0.274 0.500 1.885 -0.229 0.104 RESID 11 (K): 2.203 -0.044 0.453 0.552 0.213 -0.246 RESID 12 (G): 1.388 ----- -1.486 1.795 ----- 0.904 RESID 13 (L): 1.551 0.191 0.096 0.029 0.722 0.309 RESID 14 (L): -0.308 0.230 0.547 0.229 -0.287 -0.396 RESID 15 (E): 0.653 0.244 -0.431 -0.051 1.209 0.141 RESID 16 (H): -0.634 0.247 0.251 -0.745 1.980 0.713 RESID 17 (G): 3.839 ----- -1.343 0.663 ----- -0.358 RESID 18 (R): 4.922 -0.690 0.466 -2.221 -1.250 -0.219 RESID 19 (N): 0.648 -0.014 -0.880 -2.207 -0.450 -1.131 RESID 20 (W): -4.324 -0.038 -0.063 -1.159 1.795 -1.034 RESID 21 (S): -1.616 -0.007 -0.018 -0.224 -0.099 0.257 RESID 22 (A): 0.114 -0.185 0.738 -0.528 -1.222 -0.940 RESID 23 (I): -0.108 -0.227 -0.192 3.966 1.913 0.232 RESID 24 (A): 0.731 -0.155 1.270 0.578 -0.073 0.240 RESID 25 (R): -1.516 -0.145 0.094 0.214 -0.391 -0.166 RESID 26 (M): -2.011 -0.213 -0.112 0.220 1.146 -0.345 RESID 27 (V): 5.360 -0.622 1.531 1.764 0.012 0.228 RESID 28 (G): 1.003 ----- 0.779 2.351 ----- 0.924 RESID 29 (S): -0.986 0.061 -0.240 -2.131 -0.047 0.016 RESID 30 (K): 0.123 ----- ----- ----- ----- -1.345 RESID 31 (T): -5.211 0.051 -0.178 -2.390 2.829 0.788 RESID 32 (V): -4.519 -0.186 -0.137 2.563 0.015 0.214 RESID 33 (S): -0.719 -0.109 1.209 0.454 -0.210 0.162 RESID 34 (Q): -0.834 0.122 2.348 0.381 1.209 -0.094 RESID 35 (C): 3.178 0.102 -1.930 4.346 0.085 0.926 RESID 36 (K): 0.329 -1.167 -1.113 -0.346 -0.010 0.327 RESID 37 (N): -1.665 0.131 -0.410 0.389 0.415 -0.042 RESID 38 (F): -0.209 -0.285 -0.739 -0.240 0.556 -0.212 RESID 39 (Y): -4.273 -0.395 ----- 1.096 0.551 -0.100 RESID 48 (L): ----- -0.176 0.730 -0.619 -0.304 ----- RESID 49 (D): -0.194 0.397 0.785 -0.909 -1.273 -0.172 RESID 50 (E): 1.986 -0.077 0.528 0.648 -0.205 0.335 RESID 51 (I): -0.389 0.046 ----- -0.475 -0.299 -0.758 RESID 52 (L): ----- 0.040 1.276 -0.063 0.244 ----- RESID 53 (Q): 2.218 0.215 0.251 0.093 -0.434 0.345 RESID 54 (Q): 2.094 0.030 0.849 0.263 -0.102 -0.349 RESID 55 (H): 0.685 0.102 -1.024 0.434 -1.740 0.777 RESID 56 (K): 0.523 -0.112 0.386 0.015 -0.355 0.458 RESID 57 (L): 2.960 -0.439 0.120 0.183 0.571 0.014 RESID 58 (K): 1.300 0.069 -0.074 -0.140 0.155 -0.059 RESID 59 (M): -1.516 0.069 1.385 -1.238 -0.884 0.461 RESID 60 (E): 0.681 0.144 -0.195 -0.592 -0.261 -0.154 RESID 61 (K): 2.273 0.033 0.202 -0.127 -0.064 0.080 RESID 62 (E): 0.234 -0.060 -0.032 -0.466 0.504 0.243 RESID 63 (R): 0.171 0.031 -0.202 -0.364 -0.241 0.021 RESID 64 (N): -0.058 0.025 -0.790 -1.556 -0.308 0.372 RESID 65 (A): 1.046 0.052 0.073 -0.702 0.142 0.092 RESID 66 (R): 3.069 0.055 -0.479 -1.217 0.169 -0.077 RESID 67 (R): 2.324 -0.163 -0.354 1.768 0.102 0.296 RESID 68 (K): -0.102 -0.050 0.620 0.684 1.452 0.569 RESID 69 (K): -2.013 0.266 0.722 -0.328 2.258 -0.360 RESID 70 (K): 3.481 -0.099 -0.459 0.075 -0.286 0.043 DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 59 Average Difference: -0.258 +/- 2.277 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 64 Average Difference: 0.076 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 58 Average Difference: -0.177 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 60 Average Difference: -0.168 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 56 Average Difference: -0.217 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 59 Average Difference: -0.082 +/- 0.497 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 121.298 -6.426 RESID 2 (T): HA 4.639 4.639 4.420 0.219 RESID 2 (T): C 175.858 175.858 175.843 0.015 RESID 2 (T): CA 59.992 59.992 63.089 -3.097 RESID 2 (T): CB 71.359 71.359 69.916 1.443 RESID 2 (T): H 9.423 9.423 8.520 0.903 RESID 3 (E): N 121.694 121.694 122.507 -0.813 RESID 3 (E): HA 4.019 4.019 3.960 0.059 RESID 3 (E): C 179.808 179.808 178.648 1.160 RESID 3 (E): CA 60.242 60.242 60.117 0.125 RESID 3 (E): CB 29.333 29.333 28.996 0.337 RESID 3 (E): H 9.120 9.120 8.949 0.171 RESID 4 (E): N 120.617 120.617 118.251 2.366 RESID 4 (E): HA 4.102 4.102 4.137 -0.035 RESID 4 (E): C 179.604 179.604 179.223 0.381 RESID 4 (E): CA 59.903 59.903 59.270 0.633 RESID 4 (E): CB 29.169 29.169 28.818 0.351 RESID 4 (E): H 8.735 8.735 8.966 -0.231 RESID 5 (E): N 120.811 120.811 118.527 2.284 RESID 5 (E): HA 4.074 4.074 4.304 -0.230 RESID 5 (E): C 179.511 179.511 178.899 0.612 RESID 5 (E): CA 59.467 59.467 58.144 1.323 RESID 5 (E): CB 31.413 31.413 29.013 2.400 RESID 5 (E): H 7.887 7.887 7.904 -0.017 RESID 6 (M): N 117.260 117.260 121.860 -4.600 RESID 6 (M): HA 3.665 3.665 4.288 -0.623 RESID 6 (M): C 178.480 178.480 178.344 0.136 RESID 6 (M): CA 60.134 60.134 58.192 1.942 RESID 6 (M): CB 33.059 33.059 32.160 0.899 RESID 6 (M): H 8.607 8.607 8.665 -0.058 RESID 7 (G): N 106.564 106.564 104.438 2.126 RESID 7 (G): C 177.376 177.376 175.884 1.492 RESID 7 (G): CA 47.332 47.332 47.437 -0.105 RESID 7 (G): H 8.494 8.494 8.073 0.421 RESID 8 (T): N 121.127 121.127 118.684 2.443 RESID 8 (T): HA 3.956 3.956 4.007 -0.051 RESID 8 (T): C 175.895 175.895 175.983 -0.088 RESID 8 (T): CA 66.737 66.737 66.730 0.007 RESID 8 (T): CB 67.623 67.623 68.453 -0.830 RESID 8 (T): H 8.242 8.242 7.455 0.787 RESID 9 (A): N 125.226 125.226 124.414 0.812 RESID 9 (A): HA 3.879 3.879 3.930 -0.051 RESID 9 (A): C 179.361 179.361 178.649 0.712 RESID 9 (A): CA 55.744 55.744 54.730 1.014 RESID 9 (A): CB 17.689 17.689 17.622 0.067 RESID 9 (A): H 8.605 8.605 8.373 0.232 RESID 10 (K): N 116.449 116.449 118.689 -2.240 RESID 10 (K): HA 3.894 3.894 3.948 -0.054 RESID 10 (K): C 179.264 179.264 178.481 0.783 RESID 10 (K): CA 61.254 61.254 59.094 2.160 RESID 10 (K): CB 32.192 32.192 32.224 -0.032 RESID 10 (K): H 8.149 8.149 8.117 0.032 RESID 11 (K): N 121.248 121.248 118.910 2.338 RESID 11 (K): HA 4.027 4.027 4.038 -0.011 RESID 11 (K): C 179.168 179.168 178.893 0.275 RESID 11 (K): CA 59.611 59.611 58.722 0.889 RESID 11 (K): CB 32.109 32.109 31.836 0.273 RESID 11 (K): H 7.747 7.747 7.853 -0.106 RESID 12 (G): N 108.727 108.727 107.275 1.452 RESID 12 (G): C 174.800 174.800 176.406 -1.606 RESID 12 (G): CA 49.019 49.019 47.102 1.917 RESID 12 (G): H 8.838 8.838 7.803 1.035 RESID 13 (L): N 124.189 124.189 122.260 1.929 RESID 13 (L): HA 4.089 4.089 4.419 -0.330 RESID 13 (L): C 179.023 179.023 179.302 -0.279 RESID 13 (L): CA 57.479 57.479 56.651 0.828 RESID 13 (L): CB 42.555 42.555 41.824 0.731 RESID 13 (L): H 8.520 8.520 8.053 0.467 RESID 14 (L): N 119.512 119.512 118.993 0.519 RESID 14 (L): HA 3.958 3.958 3.993 -0.035 RESID 14 (L): C 178.844 178.844 177.500 1.344 RESID 14 (L): CA 57.935 57.935 57.447 0.488 RESID 14 (L): CB 41.665 41.665 41.889 -0.224 RESID 14 (L): H 7.322 7.322 7.834 -0.512 RESID 15 (E): N 117.254 117.254 117.017 0.237 RESID 15 (E): HA 4.002 4.002 3.808 0.194 RESID 15 (E): C 178.636 178.636 177.566 1.070 RESID 15 (E): CA 58.677 58.677 57.783 0.894 RESID 15 (E): CB 30.423 30.423 30.336 0.087 RESID 15 (E): H 7.940 7.940 7.704 0.236 RESID 16 (H): N 113.397 113.397 115.845 -2.448 RESID 16 (H): HA 4.766 4.766 4.474 0.292 RESID 16 (H): C 176.465 176.465 176.451 0.014 RESID 16 (H): CA 55.527 55.527 57.569 -2.042 RESID 16 (H): CB 32.394 32.394 31.101 1.293 RESID 16 (H): H 8.732 8.732 8.076 0.656 RESID 17 (G): N 112.392 112.392 107.802 4.590 RESID 17 (G): C 172.914 172.914 174.048 -1.134 RESID 17 (G): CA 45.731 45.731 44.545 1.186 RESID 17 (G): H 7.475 7.475 7.898 -0.423 RESID 18 (R): N 121.605 121.605 121.887 -0.282 RESID 18 (R): HA 2.685 2.685 3.593 -0.908 RESID 18 (R): C 174.673 174.673 174.847 -0.174 RESID 18 (R): CA 54.676 54.676 55.065 -0.389 RESID 18 (R): CB 27.770 27.770 29.274 -1.504 RESID 18 (R): H 7.805 7.805 8.312 -0.507 RESID 19 (N): N 118.725 118.725 120.100 -1.375 RESID 19 (N): HA 4.460 4.460 4.397 0.063 RESID 19 (N): C 175.272 175.272 175.654 -0.382 RESID 19 (N): CA 50.354 50.354 53.175 -2.821 RESID 19 (N): CB 37.174 37.174 37.163 0.011 RESID 19 (N): H 6.939 6.939 7.847 -0.908 RESID 20 (W): N 123.054 123.054 123.941 -0.887 RESID 20 (W): HA 4.412 4.412 4.388 0.024 RESID 20 (W): C 177.950 177.950 178.092 -0.142 RESID 20 (W): CA 58.802 58.802 60.009 -1.207 RESID 20 (W): CB 30.600 30.600 28.999 1.601 RESID 20 (W): H 7.064 7.064 7.647 -0.583 RESID 21 (S): N 112.959 112.959 114.613 -1.654 RESID 21 (S): HA 4.171 4.171 4.236 -0.065 RESID 21 (S): C 176.653 176.653 175.949 0.704 RESID 21 (S): CA 61.632 61.632 61.053 0.579 RESID 21 (S): CB 62.389 62.389 62.691 -0.302 RESID 21 (S): H 8.526 8.526 8.231 0.295 RESID 22 (A): N 124.572 124.572 124.265 0.307 RESID 22 (A): HA 3.809 3.809 4.118 -0.309 RESID 22 (A): C 180.307 180.307 179.680 0.627 RESID 22 (A): CA 54.336 54.336 54.737 -0.401 RESID 22 (A): CB 16.820 16.820 18.269 -1.449 RESID 22 (A): H 7.130 7.130 7.552 -0.422 RESID 23 (I): N 118.436 118.436 118.758 -0.322 RESID 23 (I): HA 3.585 3.585 3.722 -0.137 RESID 23 (I): C 177.684 177.684 177.766 -0.082 RESID 23 (I): CA 65.871 65.871 62.486 3.385 RESID 23 (I): CB 38.452 38.452 36.644 1.808 RESID 23 (I): H 7.750 7.750 7.936 -0.186 RESID 24 (A): N 122.987 122.987 121.169 1.818 RESID 24 (A): HA 3.920 3.920 4.129 -0.209 RESID 24 (A): C 180.335 180.335 178.857 1.478 RESID 24 (A): CA 56.102 56.102 55.106 0.996 RESID 24 (A): CB 18.334 18.334 18.512 -0.178 RESID 24 (A): H 8.730 8.730 8.233 0.497 RESID 25 (R): N 117.188 117.188 118.380 -1.192 RESID 25 (R): HA 4.022 4.022 4.183 -0.161 RESID 25 (R): C 178.559 178.559 178.484 0.075 RESID 25 (R): CA 59.066 59.066 58.807 0.259 RESID 25 (R): CB 29.954 29.954 30.318 -0.364 RESID 25 (R): H 7.511 7.511 7.650 -0.139 RESID 26 (M): N 117.388 117.388 119.411 -2.023 RESID 26 (M): HA 4.029 4.029 4.259 -0.230 RESID 26 (M): C 177.655 177.655 177.738 -0.083 RESID 26 (M): CA 58.926 58.926 58.768 0.158 RESID 26 (M): CB 34.267 34.267 33.159 1.108 RESID 26 (M): H 7.399 7.399 7.588 -0.189 RESID 27 (V): N 119.232 119.232 114.152 5.080 RESID 27 (V): HA 3.581 3.581 4.240 -0.659 RESID 27 (V): C 178.991 178.991 177.390 1.601 RESID 27 (V): CA 65.759 65.759 64.278 1.481 RESID 27 (V): CB 32.405 32.405 32.453 -0.048 RESID 27 (V): H 8.526 8.526 8.422 0.104 RESID 28 (G): N 108.996 108.996 107.910 1.086 RESID 28 (G): C 175.739 175.739 175.153 0.586 RESID 28 (G): CA 47.250 47.250 45.422 1.828 RESID 28 (G): H 8.663 8.663 8.013 0.650 RESID 29 (S): N 112.827 112.827 112.615 0.212 RESID 29 (S): HA 4.291 4.291 4.259 0.032 RESID 29 (S): C 173.701 173.701 174.585 -0.884 RESID 29 (S): CA 57.352 57.352 59.755 -2.402 RESID 29 (S): CB 62.198 62.198 62.648 -0.450 RESID 29 (S): H 7.948 7.948 7.942 0.006 RESID 30 (K): N 119.562 119.562 118.304 1.258 RESID 30 (K): H 6.655 6.655 7.645 -0.990 RESID 31 (T): N 111.264 111.264 116.773 -5.509 RESID 31 (T): HA 4.377 4.377 4.607 -0.230 RESID 31 (T): C 176.481 176.481 174.712 1.769 RESID 31 (T): CA 60.302 60.302 61.063 -0.762 RESID 31 (T): CB 72.012 72.012 71.056 0.956 RESID 31 (T): H 8.900 8.900 7.869 1.031 RESID 32 (V): N 121.079 121.079 126.006 -4.927 RESID 32 (V): HA 3.520 3.520 3.796 -0.276 RESID 32 (V): C 177.818 177.818 177.716 0.102 RESID 32 (V): CA 68.065 68.065 65.756 2.309 RESID 32 (V): CB 31.830 31.830 31.903 -0.073 RESID 32 (V): H 8.697 8.697 8.813 -0.116 RESID 33 (S): N 113.769 113.769 113.835 -0.066 RESID 33 (S): HA 3.995 3.995 4.054 -0.059 RESID 33 (S): C 177.346 177.346 176.377 0.969 RESID 33 (S): CA 61.640 61.640 61.288 0.352 RESID 33 (S): CB 62.431 62.431 62.484 -0.053 RESID 33 (S): H 8.334 8.334 8.435 -0.102 RESID 34 (Q): N 120.084 120.084 120.986 -0.902 RESID 34 (Q): HA 4.303 4.303 4.246 0.057 RESID 34 (Q): C 180.343 180.343 178.169 2.174 RESID 34 (Q): CA 59.282 59.282 59.102 0.180 RESID 34 (Q): CB 29.562 29.562 28.748 0.814 RESID 34 (Q): H 7.781 7.781 7.695 0.086 RESID 35 (C): N 120.950 120.950 117.501 3.449 RESID 35 (C): HA 4.459 4.459 4.426 0.033 RESID 35 (C): C 175.170 175.170 176.943 -1.773 RESID 35 (C): CA 65.582 65.582 60.557 5.024 RESID 35 (C): CB 27.114 27.114 26.950 0.164 RESID 35 (C): H 8.748 8.748 8.012 0.736 RESID 36 (K): N 120.488 120.488 120.165 0.323 RESID 36 (K): HA 2.225 2.225 3.353 -1.128 RESID 36 (K): C 177.848 177.848 178.847 -0.999 RESID 36 (K): CA 59.461 59.461 59.607 -0.146 RESID 36 (K): CB 31.934 31.934 31.958 -0.024 RESID 36 (K): H 7.790 7.790 7.562 0.228 RESID 37 (N): N 116.085 116.085 117.867 -1.782 RESID 37 (N): HA 4.424 4.424 4.684 -0.260 RESID 37 (N): C 177.149 177.149 177.310 -0.161 RESID 37 (N): CA 56.086 56.086 55.660 0.426 RESID 37 (N): CB 38.469 38.469 38.165 0.304 RESID 37 (N): H 7.988 7.988 8.062 -0.074 RESID 38 (F): N 121.512 121.512 121.682 -0.170 RESID 38 (F): HA 3.580 3.580 4.096 -0.516 RESID 38 (F): C 175.968 175.968 177.112 -1.144 RESID 38 (F): CA 60.657 60.657 62.056 -1.399 RESID 38 (F): CB 38.861 38.861 38.764 0.097 RESID 38 (F): H 8.117 8.117 7.969 0.148 RESID 39 (Y): N 114.465 114.465 117.786 -3.321 RESID 39 (Y): HA 3.667 3.667 4.106 -0.439 RESID 39 (Y): CA 61.848 61.848 61.090 0.758 RESID 39 (Y): CB 38.720 38.720 38.487 0.233 RESID 39 (Y): H 7.723 7.723 7.769 -0.046 RESID 48 (L): HA 4.087 4.087 4.085 0.002 RESID 48 (L): C 179.076 179.076 178.104 0.972 RESID 48 (L): CA 57.264 57.264 57.649 -0.385 RESID 48 (L): CB 41.152 41.152 41.817 -0.665 RESID 49 (D): N 118.908 118.908 118.643 0.265 RESID 49 (D): HA 4.697 4.697 4.409 0.288 RESID 49 (D): C 179.483 179.483 178.630 0.853 RESID 49 (D): CA 57.486 57.486 57.560 -0.074 RESID 49 (D): CB 39.078 39.078 40.824 -1.746 RESID 49 (D): H 8.630 8.630 8.593 0.037 RESID 50 (E): N 122.261 122.261 119.957 2.304 RESID 50 (E): HA 4.122 4.122 4.136 -0.014 RESID 50 (E): C 179.120 179.120 178.768 0.352 RESID 50 (E): CA 59.381 59.381 59.061 0.320 RESID 50 (E): CB 29.183 29.183 29.662 -0.479 RESID 50 (E): H 7.906 7.906 7.798 0.108 RESID 51 (I): N 120.582 120.582 120.526 0.056 RESID 51 (I): HA 3.794 3.794 3.701 0.093 RESID 51 (I): CA 64.729 64.729 65.481 -0.752 RESID 51 (I): CB 37.463 37.463 37.861 -0.398 RESID 51 (I): H 7.296 7.296 7.378 -0.082 RESID 52 (L): HA 4.088 4.088 4.234 -0.146 RESID 52 (L): C 180.091 180.091 179.508 0.583 RESID 52 (L): CA 57.851 57.851 56.864 0.987 RESID 52 (L): CB 41.165 41.165 40.542 0.623 RESID 53 (Q): N 121.069 121.069 119.653 1.416 RESID 53 (Q): HA 4.180 4.180 4.018 0.162 RESID 53 (Q): C 178.551 178.551 178.262 0.289 RESID 53 (Q): CA 58.801 58.801 58.780 0.021 RESID 53 (Q): CB 27.751 27.751 28.156 -0.405 RESID 53 (Q): H 8.075 8.075 7.780 0.295 RESID 54 (Q): N 119.983 119.983 118.287 1.696 RESID 54 (Q): HA 4.020 4.020 3.977 0.043 RESID 54 (Q): C 179.376 179.376 178.329 1.047 RESID 54 (Q): CA 58.832 58.832 58.644 0.188 RESID 54 (Q): CB 28.078 28.078 28.123 -0.046 RESID 54 (Q): H 7.900 7.900 8.287 -0.387 RESID 55 (H): N 120.410 120.410 119.435 0.975 RESID 55 (H): HA 4.314 4.314 4.142 0.172 RESID 55 (H): C 176.222 176.222 177.120 -0.898 RESID 55 (H): CA 60.002 60.002 59.403 0.599 RESID 55 (H): CB 28.163 28.163 30.190 -2.027 RESID 55 (H): H 8.637 8.637 7.838 0.799 RESID 56 (K): N 120.014 120.014 119.464 0.550 RESID 56 (K): HA 3.765 3.765 3.781 -0.016 RESID 56 (K): C 179.024 179.024 178.943 0.081 RESID 56 (K): CA 59.646 59.646 59.592 0.054 RESID 56 (K): CB 32.195 32.195 32.432 -0.237 RESID 56 (K): H 7.944 7.944 7.850 0.094 RESID 57 (L): N 119.352 119.352 116.573 2.779 RESID 57 (L): HA 4.054 4.054 4.108 -0.054 RESID 57 (L): C 179.386 179.386 179.014 0.372 RESID 57 (L): CA 57.646 57.646 57.984 -0.338 RESID 57 (L): CB 41.779 41.779 41.195 0.584 RESID 57 (L): H 7.870 7.870 7.914 -0.044 RESID 58 (K): N 121.054 121.054 120.441 0.613 RESID 58 (K): HA 3.968 3.968 4.001 -0.033 RESID 58 (K): C 178.872 178.872 179.181 -0.309 RESID 58 (K): CA 59.306 59.306 59.268 0.038 RESID 58 (K): CB 32.253 32.253 32.279 -0.026 RESID 58 (K): H 7.943 7.943 7.995 -0.052 RESID 59 (M): N 117.676 117.676 117.623 0.053 RESID 59 (M): HA 4.164 4.164 4.167 -0.003 RESID 59 (M): C 179.131 179.131 178.550 0.581 RESID 59 (M): CA 57.271 57.271 57.053 0.218 RESID 59 (M): CB 31.676 31.676 31.565 0.111 RESID 59 (M): H 7.910 7.910 7.781 0.129 RESID 60 (E): N 120.695 120.695 119.521 1.174 RESID 60 (E): HA 4.000 4.000 3.916 0.084 RESID 60 (E): C 178.407 178.407 178.574 -0.167 RESID 60 (E): CA 59.278 59.278 59.668 -0.390 RESID 60 (E): CB 29.469 29.469 29.755 -0.286 RESID 60 (E): H 8.005 8.005 8.230 -0.225 RESID 61 (K): N 119.944 119.944 117.963 1.981 RESID 61 (K): HA 4.074 4.074 3.998 0.076 RESID 61 (K): C 179.350 179.350 179.155 0.195 RESID 61 (K): CA 59.052 59.052 59.295 -0.244 RESID 61 (K): CB 32.241 32.241 32.203 0.038 RESID 61 (K): H 7.993 7.993 7.844 0.149 RESID 62 (E): N 119.421 119.421 119.044 0.377 RESID 62 (E): HA 4.052 4.052 4.107 -0.055 RESID 62 (E): C 178.434 178.434 178.804 -0.370 RESID 62 (E): CA 58.578 58.578 58.703 -0.125 RESID 62 (E): CB 29.511 29.511 28.770 0.741 RESID 62 (E): H 8.011 8.011 7.751 0.260 RESID 63 (R): N 120.087 120.087 120.291 -0.204 RESID 63 (R): HA 4.063 4.063 4.020 0.043 RESID 63 (R): C 178.289 178.289 178.533 -0.244 RESID 63 (R): CA 58.729 58.729 59.264 -0.535 RESID 63 (R): CB 29.984 29.984 30.181 -0.197 RESID 63 (R): H 8.038 8.038 7.761 0.277 RESID 64 (N): N 117.835 117.835 117.782 0.053 RESID 64 (N): HA 4.526 4.526 4.494 0.032 RESID 64 (N): C 176.397 176.397 177.431 -1.034 RESID 64 (N): CA 54.675 54.675 55.876 -1.201 RESID 64 (N): CB 38.495 38.495 37.981 0.514 RESID 64 (N): H 8.176 8.176 8.269 -0.093 RESID 65 (A): N 122.797 122.797 123.002 -0.205 RESID 65 (A): HA 4.204 4.204 4.120 0.084 RESID 65 (A): C 178.776 178.776 178.248 0.528 RESID 65 (A): CA 53.758 53.758 54.755 -0.998 RESID 65 (A): CB 18.769 18.769 18.802 -0.033 RESID 65 (A): H 7.883 7.883 7.715 0.168 RESID 66 (R): N 118.042 118.042 115.733 2.309 RESID 66 (R): HA 4.213 4.213 4.210 0.003 RESID 66 (R): C 177.040 177.040 177.920 -0.880 RESID 66 (R): CA 57.070 57.070 58.175 -1.105 RESID 66 (R): CB 30.385 30.385 30.131 0.254 RESID 66 (R): H 7.855 7.855 7.928 -0.073 RESID 67 (R): N 120.431 120.431 118.153 2.278 RESID 67 (R): HA 4.214 4.214 4.435 -0.221 RESID 67 (R): C 176.547 176.547 177.097 -0.550 RESID 67 (R): CA 56.886 56.886 56.573 0.313 RESID 67 (R): CB 30.325 30.325 31.229 -0.904 RESID 67 (R): H 7.873 7.873 7.558 0.315 RESID 68 (K): N 121.690 121.690 122.065 -0.375 RESID 68 (K): HA 4.265 4.265 4.458 -0.193 RESID 68 (K): C 176.561 176.561 176.132 0.429 RESID 68 (K): CA 56.926 56.926 54.456 2.470 RESID 68 (K): CB 32.886 32.886 30.143 2.743 RESID 68 (K): H 8.040 8.040 7.882 0.158 RESID 69 (K): N 122.486 122.486 123.836 -1.350 RESID 69 (K): HA 4.269 4.269 4.337 -0.068 RESID 69 (K): C 176.383 176.383 175.840 0.543 RESID 69 (K): CA 56.500 56.500 55.841 0.659 RESID 69 (K): CB 33.100 33.100 31.358 1.742 RESID 69 (K): H 8.116 8.116 7.911 0.205 RESID 70 (K): N 123.589 123.589 122.988 0.601 RESID 70 (K): HA 4.247 4.247 4.407 -0.160 RESID 70 (K): C 175.618 175.618 175.528 0.090 RESID 70 (K): CA 56.693 56.693 55.586 1.107 RESID 70 (K): CB 33.089 33.089 31.628 1.461 RESID 70 (K): H 8.247 8.247 7.784 0.463 N HA C CA CB H RESID 3 (E): -0.813 0.059 1.160 0.125 0.337 0.171 RESID 4 (E): 2.366 -0.035 0.381 0.633 0.351 -0.231 RESID 5 (E): 2.284 -0.230 0.612 1.323 2.400 -0.017 RESID 6 (M): -4.600 -0.623 0.136 1.942 0.899 -0.058 RESID 7 (G): 2.126 ----- 1.492 -0.105 ----- 0.421 RESID 8 (T): 2.443 -0.051 -0.088 0.007 -0.830 0.787 RESID 9 (A): 0.812 -0.051 0.712 1.014 0.067 0.232 RESID 10 (K): -2.240 -0.054 0.783 2.160 -0.032 0.032 RESID 11 (K): 2.338 -0.011 0.275 0.889 0.273 -0.106 RESID 12 (G): 1.452 ----- -1.606 1.917 ----- 1.035 RESID 13 (L): 1.929 -0.330 -0.279 0.828 0.731 0.467 RESID 14 (L): 0.519 -0.035 1.344 0.488 -0.224 -0.512 RESID 15 (E): 0.237 0.194 1.070 0.894 0.087 0.236 RESID 16 (H): -2.448 0.292 0.014 -2.042 1.293 0.656 RESID 17 (G): 4.590 ----- -1.134 1.186 ----- -0.423 RESID 18 (R): -0.282 -0.908 -0.174 -0.389 -1.504 -0.507 RESID 19 (N): -1.375 0.063 -0.382 -2.821 0.011 -0.908 RESID 20 (W): -0.887 0.024 -0.142 -1.207 1.601 -0.583 RESID 21 (S): -1.654 -0.065 0.704 0.579 -0.302 0.295 RESID 22 (A): 0.307 -0.309 0.627 -0.401 -1.449 -0.422 RESID 23 (I): -0.322 -0.137 -0.082 3.385 1.808 -0.186 RESID 24 (A): 1.818 -0.209 1.478 0.996 -0.178 0.497 RESID 25 (R): -1.192 -0.161 0.075 0.259 -0.364 -0.139 RESID 26 (M): -2.023 -0.230 -0.083 0.158 1.108 -0.189 RESID 27 (V): 5.080 -0.659 1.601 1.481 -0.048 0.104 RESID 28 (G): 1.086 ----- 0.586 1.828 ----- 0.650 RESID 29 (S): 0.212 0.032 -0.884 -2.402 -0.450 0.006 RESID 30 (K): 1.258 ----- ----- ----- ----- -0.990 RESID 31 (T): -5.509 -0.230 1.769 -0.762 0.956 1.031 RESID 32 (V): -4.927 -0.276 0.102 2.309 -0.073 -0.116 RESID 33 (S): -0.066 -0.059 0.969 0.352 -0.053 -0.102 RESID 34 (Q): -0.902 0.057 2.174 0.180 0.814 0.086 RESID 35 (C): 3.449 0.033 -1.773 5.024 0.164 0.736 RESID 36 (K): 0.323 -1.128 -0.999 -0.146 -0.024 0.228 RESID 37 (N): -1.782 -0.260 -0.161 0.426 0.304 -0.074 RESID 38 (F): -0.170 -0.516 -1.144 -1.399 0.097 0.148 RESID 39 (Y): -3.321 -0.439 ----- 0.758 0.233 -0.046 RESID 48 (L): ----- 0.002 0.972 -0.385 -0.665 ----- RESID 49 (D): 0.265 0.288 0.853 -0.074 -1.746 0.037 RESID 50 (E): 2.304 -0.014 0.352 0.320 -0.479 0.108 RESID 51 (I): 0.056 0.093 ----- -0.752 -0.398 -0.082 RESID 52 (L): ----- -0.146 0.583 0.987 0.623 ----- RESID 53 (Q): 1.416 0.162 0.289 0.021 -0.405 0.295 RESID 54 (Q): 1.696 0.043 1.047 0.188 -0.046 -0.387 RESID 55 (H): 0.975 0.172 -0.898 0.599 -2.027 0.799 RESID 56 (K): 0.550 -0.016 0.081 0.054 -0.237 0.094 RESID 57 (L): 2.779 -0.054 0.372 -0.338 0.584 -0.044 RESID 58 (K): 0.613 -0.033 -0.309 0.038 -0.026 -0.052 RESID 59 (M): 0.053 -0.003 0.581 0.218 0.111 0.129 RESID 60 (E): 1.174 0.084 -0.167 -0.390 -0.286 -0.225 RESID 61 (K): 1.981 0.076 0.195 -0.244 0.038 0.149 RESID 62 (E): 0.377 -0.055 -0.370 -0.125 0.741 0.260 RESID 63 (R): -0.204 0.043 -0.244 -0.535 -0.197 0.277 RESID 64 (N): 0.053 0.032 -1.034 -1.201 0.514 -0.093 RESID 65 (A): -0.205 0.084 0.528 -0.998 -0.033 0.168 RESID 66 (R): 2.309 0.003 -0.880 -1.105 0.254 -0.073 RESID 67 (R): 2.278 -0.221 -0.550 0.313 -0.904 0.315 RESID 68 (K): -0.375 -0.193 0.429 2.470 2.743 0.158 RESID 69 (K): -1.350 -0.068 0.543 0.659 1.742 0.205 RESID 70 (K): 0.601 -0.160 0.090 1.107 1.461 0.463 DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 59 Average Difference: -0.187 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 64 Average Difference: 0.101 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 58 Average Difference: -0.200 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 60 Average Difference: -0.287 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 56 Average Difference: -0.193 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 59 Average Difference: -0.095 +/- 0.419 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.324 -4.452 RESID 2 (T): HA 4.639 4.639 4.396 0.243 RESID 2 (T): C 175.858 175.858 175.409 0.449 RESID 2 (T): CA 59.992 59.992 61.520 -1.528 RESID 2 (T): CB 71.359 71.359 70.020 1.339 RESID 2 (T): H 9.423 9.423 8.185 1.238 RESID 3 (E): N 121.694 121.694 122.037 -0.343 RESID 3 (E): HA 4.019 4.019 4.028 -0.009 RESID 3 (E): C 179.808 179.808 178.826 0.982 RESID 3 (E): CA 60.242 60.242 59.778 0.464 RESID 3 (E): CB 29.333 29.333 29.332 0.001 RESID 3 (E): H 9.120 9.120 8.959 0.161 RESID 4 (E): N 120.617 120.617 119.036 1.581 RESID 4 (E): HA 4.102 4.102 3.994 0.108 RESID 4 (E): C 179.604 179.604 178.686 0.918 RESID 4 (E): CA 59.903 59.903 59.579 0.324 RESID 4 (E): CB 29.169 29.169 29.321 -0.152 RESID 4 (E): H 8.735 8.735 8.751 -0.016 RESID 5 (E): N 120.811 120.811 118.999 1.812 RESID 5 (E): HA 4.074 4.074 4.200 -0.126 RESID 5 (E): C 179.511 179.511 179.115 0.396 RESID 5 (E): CA 59.467 59.467 58.720 0.747 RESID 5 (E): CB 31.413 31.413 29.009 2.404 RESID 5 (E): H 7.887 7.887 7.807 0.080 RESID 6 (M): N 117.260 117.260 119.338 -2.078 RESID 6 (M): HA 3.665 3.665 4.608 -0.943 RESID 6 (M): C 178.480 178.480 179.208 -0.728 RESID 6 (M): CA 60.134 60.134 57.373 2.761 RESID 6 (M): CB 33.059 33.059 31.620 1.439 RESID 6 (M): H 8.607 8.607 8.788 -0.181 RESID 7 (G): N 106.564 106.564 106.566 -0.002 RESID 7 (G): C 177.376 177.376 176.096 1.280 RESID 7 (G): CA 47.332 47.332 47.187 0.145 RESID 7 (G): H 8.494 8.494 8.346 0.148 RESID 8 (T): N 121.127 121.127 118.305 2.822 RESID 8 (T): HA 3.956 3.956 4.177 -0.221 RESID 8 (T): C 175.895 175.895 175.948 -0.053 RESID 8 (T): CA 66.737 66.737 65.707 1.030 RESID 8 (T): CB 67.623 67.623 68.546 -0.923 RESID 8 (T): H 8.242 8.242 7.842 0.400 RESID 9 (A): N 125.226 125.226 124.833 0.393 RESID 9 (A): HA 3.879 3.879 4.225 -0.346 RESID 9 (A): C 179.361 179.361 179.079 0.282 RESID 9 (A): CA 55.744 55.744 55.233 0.511 RESID 9 (A): CB 17.689 17.689 18.230 -0.541 RESID 9 (A): H 8.605 8.605 8.414 0.191 RESID 10 (K): N 116.449 116.449 119.630 -3.181 RESID 10 (K): HA 3.894 3.894 4.123 -0.229 RESID 10 (K): C 179.264 179.264 178.613 0.651 RESID 10 (K): CA 61.254 61.254 59.358 1.896 RESID 10 (K): CB 32.192 32.192 32.392 -0.200 RESID 10 (K): H 8.149 8.149 7.996 0.153 RESID 11 (K): N 121.248 121.248 118.809 2.439 RESID 11 (K): HA 4.027 4.027 4.077 -0.050 RESID 11 (K): C 179.168 179.168 179.020 0.148 RESID 11 (K): CA 59.611 59.611 59.010 0.601 RESID 11 (K): CB 32.109 32.109 32.047 0.062 RESID 11 (K): H 7.747 7.747 8.016 -0.269 RESID 12 (G): N 108.727 108.727 107.270 1.457 RESID 12 (G): C 174.800 174.800 176.153 -1.353 RESID 12 (G): CA 49.019 49.019 47.157 1.862 RESID 12 (G): H 8.838 8.838 7.930 0.908 RESID 13 (L): N 124.189 124.189 122.676 1.513 RESID 13 (L): HA 4.089 4.089 3.956 0.133 RESID 13 (L): C 179.023 179.023 179.061 -0.038 RESID 13 (L): CA 57.479 57.479 57.428 0.051 RESID 13 (L): CB 42.555 42.555 41.851 0.704 RESID 13 (L): H 8.520 8.520 8.083 0.437 RESID 14 (L): N 119.512 119.512 119.762 -0.250 RESID 14 (L): HA 3.958 3.958 3.792 0.166 RESID 14 (L): C 178.844 178.844 178.059 0.785 RESID 14 (L): CA 57.935 57.935 57.765 0.170 RESID 14 (L): CB 41.665 41.665 41.633 0.032 RESID 14 (L): H 7.322 7.322 7.931 -0.609 RESID 15 (E): N 117.254 117.254 117.352 -0.098 RESID 15 (E): HA 4.002 4.002 3.852 0.150 RESID 15 (E): C 178.636 178.636 178.682 -0.046 RESID 15 (E): CA 58.677 58.677 58.731 -0.054 RESID 15 (E): CB 30.423 30.423 29.688 0.736 RESID 15 (E): H 7.940 7.940 7.548 0.392 RESID 16 (H): N 113.397 113.397 114.582 -1.185 RESID 16 (H): HA 4.766 4.766 4.412 0.354 RESID 16 (H): C 176.465 176.465 176.119 0.346 RESID 16 (H): CA 55.527 55.527 56.713 -1.186 RESID 16 (H): CB 32.394 32.394 30.176 2.218 RESID 16 (H): H 8.732 8.732 8.152 0.580 RESID 17 (G): N 112.392 112.392 107.992 4.400 RESID 17 (G): C 172.914 172.914 174.084 -1.170 RESID 17 (G): CA 45.731 45.731 45.021 0.710 RESID 17 (G): H 7.475 7.475 7.764 -0.289 RESID 18 (R): N 121.605 121.605 115.353 6.252 RESID 18 (R): HA 2.685 2.685 3.048 -0.363 RESID 18 (R): C 174.673 174.673 174.399 0.274 RESID 18 (R): CA 54.676 54.676 56.753 -2.077 RESID 18 (R): CB 27.770 27.770 28.470 -0.700 RESID 18 (R): H 7.805 7.805 7.709 0.096 RESID 19 (N): N 118.725 118.725 118.092 0.633 RESID 19 (N): HA 4.460 4.460 4.420 0.040 RESID 19 (N): C 175.272 175.272 175.947 -0.675 RESID 19 (N): CA 50.354 50.354 52.531 -2.177 RESID 19 (N): CB 37.174 37.174 37.436 -0.262 RESID 19 (N): H 6.939 6.939 7.980 -1.041 RESID 20 (W): N 123.054 123.054 125.386 -2.332 RESID 20 (W): HA 4.412 4.412 4.410 0.002 RESID 20 (W): C 177.950 177.950 178.305 -0.355 RESID 20 (W): CA 58.802 58.802 59.294 -0.492 RESID 20 (W): CB 30.600 30.600 28.962 1.638 RESID 20 (W): H 7.064 7.064 7.632 -0.568 RESID 21 (S): N 112.959 112.959 115.204 -2.245 RESID 21 (S): HA 4.171 4.171 4.086 0.085 RESID 21 (S): C 176.653 176.653 176.194 0.459 RESID 21 (S): CA 61.632 61.632 61.448 0.184 RESID 21 (S): CB 62.389 62.389 62.579 -0.190 RESID 21 (S): H 8.526 8.526 8.267 0.259 RESID 22 (A): N 124.572 124.572 123.956 0.616 RESID 22 (A): HA 3.809 3.809 4.093 -0.284 RESID 22 (A): C 180.307 180.307 179.703 0.604 RESID 22 (A): CA 54.336 54.336 54.761 -0.425 RESID 22 (A): CB 16.820 16.820 18.256 -1.436 RESID 22 (A): H 7.130 7.130 7.785 -0.655 RESID 23 (I): N 118.436 118.436 118.397 0.039 RESID 23 (I): HA 3.585 3.585 3.721 -0.136 RESID 23 (I): C 177.684 177.684 177.786 -0.102 RESID 23 (I): CA 65.871 65.871 62.123 3.748 RESID 23 (I): CB 38.452 38.452 36.575 1.877 RESID 23 (I): H 7.750 7.750 7.825 -0.075 RESID 24 (A): N 122.987 122.987 122.538 0.449 RESID 24 (A): HA 3.920 3.920 4.062 -0.142 RESID 24 (A): C 180.335 180.335 179.408 0.927 RESID 24 (A): CA 56.102 56.102 55.636 0.466 RESID 24 (A): CB 18.334 18.334 18.402 -0.068 RESID 24 (A): H 8.730 8.730 8.294 0.436 RESID 25 (R): N 117.188 117.188 118.598 -1.410 RESID 25 (R): HA 4.022 4.022 4.095 -0.073 RESID 25 (R): C 178.559 178.559 178.534 0.025 RESID 25 (R): CA 59.066 59.066 58.944 0.122 RESID 25 (R): CB 29.954 29.954 30.228 -0.274 RESID 25 (R): H 7.511 7.511 7.585 -0.074 RESID 26 (M): N 117.388 117.388 119.485 -2.097 RESID 26 (M): HA 4.029 4.029 4.204 -0.175 RESID 26 (M): C 177.655 177.655 177.822 -0.167 RESID 26 (M): CA 58.926 58.926 58.805 0.121 RESID 26 (M): CB 34.267 34.267 32.908 1.359 RESID 26 (M): H 7.399 7.399 7.815 -0.416 RESID 27 (V): N 119.232 119.232 115.079 4.153 RESID 27 (V): HA 3.581 3.581 4.184 -0.603 RESID 27 (V): C 178.991 178.991 177.631 1.360 RESID 27 (V): CA 65.759 65.759 64.501 1.258 RESID 27 (V): CB 32.405 32.405 31.603 0.802 RESID 27 (V): H 8.526 8.526 8.118 0.408 RESID 28 (G): N 108.996 108.996 107.406 1.590 RESID 28 (G): C 175.739 175.739 175.052 0.687 RESID 28 (G): CA 47.250 47.250 45.393 1.857 RESID 28 (G): H 8.663 8.663 7.879 0.784 RESID 29 (S): N 112.827 112.827 113.311 -0.484 RESID 29 (S): HA 4.291 4.291 4.159 0.132 RESID 29 (S): C 173.701 173.701 173.685 0.016 RESID 29 (S): CA 57.352 57.352 58.981 -1.629 RESID 29 (S): CB 62.198 62.198 62.187 0.011 RESID 29 (S): H 7.948 7.948 7.907 0.041 RESID 30 (K): N 119.562 119.562 120.518 -0.956 RESID 30 (K): H 6.655 6.655 7.882 -1.227 RESID 31 (T): N 111.264 111.264 117.163 -5.899 RESID 31 (T): HA 4.377 4.377 4.207 0.170 RESID 31 (T): C 176.481 176.481 176.332 0.149 RESID 31 (T): CA 60.302 60.302 63.298 -2.996 RESID 31 (T): CB 72.012 72.012 69.133 2.879 RESID 31 (T): H 8.900 8.900 8.081 0.819 RESID 32 (V): N 121.079 121.079 126.913 -5.834 RESID 32 (V): HA 3.520 3.520 3.740 -0.220 RESID 32 (V): C 177.818 177.818 177.775 0.043 RESID 32 (V): CA 68.065 68.065 65.821 2.244 RESID 32 (V): CB 31.830 31.830 31.825 0.005 RESID 32 (V): H 8.697 8.697 8.564 0.133 RESID 33 (S): N 113.769 113.769 114.457 -0.688 RESID 33 (S): HA 3.995 3.995 4.092 -0.097 RESID 33 (S): C 177.346 177.346 176.509 0.837 RESID 33 (S): CA 61.640 61.640 61.374 0.266 RESID 33 (S): CB 62.431 62.431 62.543 -0.112 RESID 33 (S): H 8.334 8.334 8.344 -0.010 RESID 34 (Q): N 120.084 120.084 121.030 -0.946 RESID 34 (Q): HA 4.303 4.303 4.186 0.117 RESID 34 (Q): C 180.343 180.343 177.947 2.396 RESID 34 (Q): CA 59.282 59.282 59.004 0.278 RESID 34 (Q): CB 29.562 29.562 28.415 1.147 RESID 34 (Q): H 7.781 7.781 7.832 -0.051 RESID 35 (C): N 120.950 120.950 117.380 3.570 RESID 35 (C): HA 4.459 4.459 4.490 -0.031 RESID 35 (C): C 175.170 175.170 176.873 -1.703 RESID 35 (C): CA 65.582 65.582 60.418 5.164 RESID 35 (C): CB 27.114 27.114 27.076 0.038 RESID 35 (C): H 8.748 8.748 8.082 0.666 RESID 36 (K): N 120.488 120.488 120.196 0.292 RESID 36 (K): HA 2.225 2.225 2.967 -0.742 RESID 36 (K): C 177.848 177.848 178.765 -0.917 RESID 36 (K): CA 59.461 59.461 59.227 0.234 RESID 36 (K): CB 31.934 31.934 32.141 -0.207 RESID 36 (K): H 7.790 7.790 7.827 -0.037 RESID 37 (N): N 116.085 116.085 118.155 -2.070 RESID 37 (N): HA 4.424 4.424 4.655 -0.231 RESID 37 (N): C 177.149 177.149 177.749 -0.600 RESID 37 (N): CA 56.086 56.086 55.267 0.819 RESID 37 (N): CB 38.469 38.469 38.102 0.367 RESID 37 (N): H 7.988 7.988 8.185 -0.198 RESID 38 (F): N 121.512 121.512 122.338 -0.826 RESID 38 (F): HA 3.580 3.580 4.151 -0.571 RESID 38 (F): C 175.968 175.968 176.997 -1.029 RESID 38 (F): CA 60.657 60.657 60.179 0.478 RESID 38 (F): CB 38.861 38.861 38.698 0.163 RESID 38 (F): H 8.117 8.117 8.043 0.074 RESID 39 (Y): N 114.465 114.465 119.632 -5.167 RESID 39 (Y): HA 3.667 3.667 3.763 -0.096 RESID 39 (Y): CA 61.848 61.848 60.307 1.540 RESID 39 (Y): CB 38.720 38.720 37.807 0.913 RESID 39 (Y): H 7.723 7.723 7.435 0.288 RESID 48 (L): HA 4.087 4.087 4.383 -0.296 RESID 48 (L): C 179.076 179.076 177.449 1.627 RESID 48 (L): CA 57.264 57.264 56.981 0.283 RESID 48 (L): CB 41.152 41.152 42.422 -1.270 RESID 49 (D): N 118.908 118.908 119.872 -0.964 RESID 49 (D): HA 4.697 4.697 4.407 0.290 RESID 49 (D): C 179.483 179.483 178.193 1.290 RESID 49 (D): CA 57.486 57.486 57.323 0.163 RESID 49 (D): CB 39.078 39.078 41.280 -2.202 RESID 49 (D): H 8.630 8.630 8.372 0.258 RESID 50 (E): N 122.261 122.261 119.453 2.808 RESID 50 (E): HA 4.122 4.122 4.020 0.102 RESID 50 (E): C 179.120 179.120 178.966 0.154 RESID 50 (E): CA 59.381 59.381 59.423 -0.042 RESID 50 (E): CB 29.183 29.183 29.094 0.089 RESID 50 (E): H 7.906 7.906 8.360 -0.454 RESID 51 (I): N 120.582 120.582 120.495 0.087 RESID 51 (I): HA 3.794 3.794 3.781 0.013 RESID 51 (I): CA 64.729 64.729 64.797 -0.068 RESID 51 (I): CB 37.463 37.463 37.523 -0.059 RESID 51 (I): H 7.296 7.296 7.339 -0.043 RESID 52 (L): HA 4.088 4.088 4.241 -0.153 RESID 52 (L): C 180.091 180.091 179.520 0.571 RESID 52 (L): CA 57.851 57.851 56.883 0.968 RESID 52 (L): CB 41.165 41.165 40.482 0.683 RESID 53 (Q): N 121.069 121.069 119.647 1.422 RESID 53 (Q): HA 4.180 4.180 4.033 0.147 RESID 53 (Q): C 178.551 178.551 178.520 0.031 RESID 53 (Q): CA 58.801 58.801 58.795 0.005 RESID 53 (Q): CB 27.751 27.751 28.324 -0.573 RESID 53 (Q): H 8.075 8.075 7.998 0.077 RESID 54 (Q): N 119.983 119.983 118.276 1.707 RESID 54 (Q): HA 4.020 4.020 4.056 -0.035 RESID 54 (Q): C 179.376 179.376 178.199 1.177 RESID 54 (Q): CA 58.832 58.832 58.455 0.377 RESID 54 (Q): CB 28.078 28.078 28.302 -0.224 RESID 54 (Q): H 7.900 7.900 8.271 -0.371 RESID 55 (H): N 120.410 120.410 120.567 -0.157 RESID 55 (H): HA 4.314 4.314 4.062 0.252 RESID 55 (H): C 176.222 176.222 177.032 -0.810 RESID 55 (H): CA 60.002 60.002 60.136 -0.134 RESID 55 (H): CB 28.163 28.163 30.029 -1.865 RESID 55 (H): H 8.637 8.637 8.059 0.578 RESID 56 (K): N 120.014 120.014 119.338 0.676 RESID 56 (K): HA 3.765 3.765 3.876 -0.111 RESID 56 (K): C 179.024 179.024 179.000 0.024 RESID 56 (K): CA 59.646 59.646 59.776 -0.130 RESID 56 (K): CB 32.195 32.195 32.417 -0.222 RESID 56 (K): H 7.944 7.944 7.980 -0.036 RESID 57 (L): N 119.352 119.352 116.205 3.147 RESID 57 (L): HA 4.054 4.054 4.158 -0.104 RESID 57 (L): C 179.386 179.386 178.989 0.397 RESID 57 (L): CA 57.646 57.646 57.755 -0.109 RESID 57 (L): CB 41.779 41.779 41.171 0.608 RESID 57 (L): H 7.870 7.870 7.604 0.266 RESID 58 (K): N 121.054 121.054 120.891 0.163 RESID 58 (K): HA 3.968 3.968 4.013 -0.045 RESID 58 (K): C 178.872 178.872 179.013 -0.141 RESID 58 (K): CA 59.306 59.306 59.284 0.022 RESID 58 (K): CB 32.253 32.253 32.263 -0.010 RESID 58 (K): H 7.943 7.943 7.970 -0.027 RESID 59 (M): N 117.676 117.676 116.808 0.868 RESID 59 (M): HA 4.164 4.164 4.150 0.014 RESID 59 (M): C 179.131 179.131 178.550 0.581 RESID 59 (M): CA 57.271 57.271 57.741 -0.470 RESID 59 (M): CB 31.676 31.676 31.211 0.465 RESID 59 (M): H 7.910 7.910 8.103 -0.193 RESID 60 (E): N 120.695 120.695 119.770 0.925 RESID 60 (E): HA 4.000 4.000 4.062 -0.062 RESID 60 (E): C 178.407 178.407 178.348 0.059 RESID 60 (E): CA 59.278 59.278 59.502 -0.224 RESID 60 (E): CB 29.469 29.469 29.357 0.112 RESID 60 (E): H 8.005 8.005 7.938 0.067 RESID 61 (K): N 119.944 119.944 118.607 1.337 RESID 61 (K): HA 4.074 4.074 4.013 0.061 RESID 61 (K): C 179.350 179.350 179.079 0.271 RESID 61 (K): CA 59.052 59.052 59.227 -0.175 RESID 61 (K): CB 32.241 32.241 32.229 0.012 RESID 61 (K): H 7.993 7.993 7.912 0.081 RESID 62 (E): N 119.421 119.421 118.832 0.589 RESID 62 (E): HA 4.052 4.052 4.032 0.020 RESID 62 (E): C 178.434 178.434 178.725 -0.291 RESID 62 (E): CA 58.578 58.578 58.975 -0.397 RESID 62 (E): CB 29.511 29.511 29.056 0.455 RESID 62 (E): H 8.011 8.011 8.330 -0.319 RESID 63 (R): N 120.087 120.087 120.037 0.050 RESID 63 (R): HA 4.063 4.063 4.062 0.001 RESID 63 (R): C 178.289 178.289 178.658 -0.369 RESID 63 (R): CA 58.729 58.729 58.924 -0.195 RESID 63 (R): CB 29.984 29.984 30.271 -0.287 RESID 63 (R): H 8.038 8.038 7.562 0.476 RESID 64 (N): N 117.835 117.835 117.832 0.003 RESID 64 (N): HA 4.526 4.526 4.533 -0.007 RESID 64 (N): C 176.397 176.397 177.259 -0.862 RESID 64 (N): CA 54.675 54.675 55.656 -0.981 RESID 64 (N): CB 38.495 38.495 38.293 0.202 RESID 64 (N): H 8.176 8.176 8.177 -0.001 RESID 65 (A): N 122.797 122.797 122.252 0.545 RESID 65 (A): HA 4.204 4.204 4.176 0.028 RESID 65 (A): C 178.776 178.776 178.317 0.459 RESID 65 (A): CA 53.758 53.758 54.563 -0.805 RESID 65 (A): CB 18.769 18.769 18.683 0.086 RESID 65 (A): H 7.883 7.883 7.968 -0.085 RESID 66 (R): N 118.042 118.042 114.888 3.154 RESID 66 (R): HA 4.213 4.213 4.166 0.047 RESID 66 (R): C 177.040 177.040 177.397 -0.357 RESID 66 (R): CA 57.070 57.070 57.845 -0.775 RESID 66 (R): CB 30.385 30.385 30.449 -0.064 RESID 66 (R): H 7.855 7.855 7.573 0.282 RESID 67 (R): N 120.431 120.431 116.922 3.509 RESID 67 (R): HA 4.214 4.214 4.454 -0.240 RESID 67 (R): C 176.547 176.547 177.393 -0.846 RESID 67 (R): CA 56.886 56.886 55.108 1.778 RESID 67 (R): CB 30.325 30.325 30.310 0.015 RESID 67 (R): H 7.873 7.873 7.477 0.396 RESID 68 (K): N 121.690 121.690 122.144 -0.454 RESID 68 (K): HA 4.265 4.265 4.261 0.004 RESID 68 (K): C 176.561 176.561 175.713 0.848 RESID 68 (K): CA 56.926 56.926 55.281 1.645 RESID 68 (K): CB 32.886 32.886 30.399 2.487 RESID 68 (K): H 8.040 8.040 7.635 0.405 RESID 69 (K): N 122.486 122.486 118.880 3.606 RESID 69 (K): HA 4.269 4.269 4.357 -0.088 RESID 69 (K): C 176.383 176.383 176.794 -0.411 RESID 69 (K): CA 56.500 56.500 56.183 0.317 RESID 69 (K): CB 33.100 33.100 32.648 0.452 RESID 69 (K): H 8.116 8.116 7.722 0.394 RESID 70 (K): N 123.589 123.589 122.432 1.157 RESID 70 (K): HA 4.247 4.247 4.434 -0.187 RESID 70 (K): C 175.618 175.618 175.730 -0.112 RESID 70 (K): CA 56.693 56.693 56.220 0.473 RESID 70 (K): CB 33.089 33.089 32.129 0.960 RESID 70 (K): H 8.247 8.247 8.166 0.081 N HA C CA CB H RESID 3 (E): -0.343 -0.009 0.982 0.464 0.001 0.161 RESID 4 (E): 1.581 0.108 0.918 0.324 -0.152 -0.016 RESID 5 (E): 1.812 -0.126 0.396 0.747 2.404 0.080 RESID 6 (M): -2.078 -0.943 -0.728 2.761 1.439 -0.181 RESID 7 (G): -0.002 ----- 1.280 0.145 ----- 0.148 RESID 8 (T): 2.822 -0.221 -0.053 1.030 -0.923 0.400 RESID 9 (A): 0.393 -0.346 0.282 0.511 -0.541 0.191 RESID 10 (K): -3.181 -0.229 0.651 1.896 -0.200 0.153 RESID 11 (K): 2.439 -0.050 0.148 0.601 0.062 -0.269 RESID 12 (G): 1.457 ----- -1.353 1.862 ----- 0.908 RESID 13 (L): 1.513 0.133 -0.038 0.051 0.704 0.437 RESID 14 (L): -0.250 0.166 0.785 0.170 0.032 -0.609 RESID 15 (E): -0.098 0.150 -0.046 -0.054 0.736 0.392 RESID 16 (H): -1.185 0.354 0.346 -1.186 2.218 0.580 RESID 17 (G): 4.400 ----- -1.170 0.710 ----- -0.289 RESID 18 (R): 6.252 -0.363 0.274 -2.077 -0.700 0.096 RESID 19 (N): 0.633 0.040 -0.675 -2.177 -0.262 -1.041 RESID 20 (W): -2.332 0.002 -0.355 -0.492 1.638 -0.568 RESID 21 (S): -2.245 0.085 0.459 0.184 -0.190 0.259 RESID 22 (A): 0.616 -0.284 0.604 -0.425 -1.436 -0.655 RESID 23 (I): 0.039 -0.136 -0.102 3.748 1.877 -0.075 RESID 24 (A): 0.449 -0.142 0.927 0.466 -0.068 0.436 RESID 25 (R): -1.410 -0.073 0.025 0.122 -0.274 -0.074 RESID 26 (M): -2.097 -0.175 -0.167 0.121 1.359 -0.416 RESID 27 (V): 4.153 -0.603 1.360 1.258 0.802 0.408 RESID 28 (G): 1.590 ----- 0.687 1.857 ----- 0.784 RESID 29 (S): -0.484 0.132 0.016 -1.629 0.011 0.041 RESID 30 (K): -0.956 ----- ----- ----- ----- -1.227 RESID 31 (T): -5.899 0.170 0.149 -2.996 2.879 0.819 RESID 32 (V): -5.834 -0.220 0.043 2.244 0.005 0.133 RESID 33 (S): -0.688 -0.097 0.837 0.266 -0.112 -0.010 RESID 34 (Q): -0.946 0.117 2.396 0.278 1.147 -0.051 RESID 35 (C): 3.570 -0.031 -1.703 5.164 0.038 0.666 RESID 36 (K): 0.292 -0.742 -0.917 0.234 -0.207 -0.037 RESID 37 (N): -2.070 -0.231 -0.600 0.819 0.367 -0.198 RESID 38 (F): -0.826 -0.571 -1.029 0.478 0.163 0.074 RESID 39 (Y): -5.167 -0.096 ----- 1.540 0.913 0.288 RESID 48 (L): ----- -0.296 1.627 0.283 -1.270 ----- RESID 49 (D): -0.964 0.290 1.290 0.163 -2.202 0.258 RESID 50 (E): 2.808 0.102 0.154 -0.042 0.089 -0.454 RESID 51 (I): 0.087 0.013 ----- -0.068 -0.059 -0.043 RESID 52 (L): ----- -0.153 0.571 0.968 0.683 ----- RESID 53 (Q): 1.422 0.147 0.031 0.005 -0.573 0.077 RESID 54 (Q): 1.707 -0.035 1.177 0.377 -0.224 -0.371 RESID 55 (H): -0.157 0.252 -0.810 -0.134 -1.865 0.578 RESID 56 (K): 0.676 -0.111 0.024 -0.130 -0.222 -0.036 RESID 57 (L): 3.147 -0.104 0.397 -0.109 0.608 0.266 RESID 58 (K): 0.163 -0.045 -0.141 0.022 -0.010 -0.027 RESID 59 (M): 0.868 0.014 0.581 -0.470 0.465 -0.193 RESID 60 (E): 0.925 -0.062 0.059 -0.224 0.112 0.067 RESID 61 (K): 1.337 0.061 0.271 -0.175 0.012 0.081 RESID 62 (E): 0.589 0.020 -0.291 -0.397 0.455 -0.319 RESID 63 (R): 0.050 0.001 -0.369 -0.195 -0.287 0.476 RESID 64 (N): 0.003 -0.007 -0.862 -0.981 0.202 -0.001 RESID 65 (A): 0.545 0.028 0.459 -0.805 0.086 -0.085 RESID 66 (R): 3.154 0.047 -0.357 -0.775 -0.064 0.282 RESID 67 (R): 3.509 -0.240 -0.846 1.778 0.015 0.396 RESID 68 (K): -0.454 0.004 0.848 1.645 2.487 0.405 RESID 69 (K): 3.606 -0.088 -0.411 0.317 0.452 0.394 RESID 70 (K): 1.157 -0.187 -0.112 0.473 0.960 0.081 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 59 Average Difference: -0.265 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 64 Average Difference: 0.079 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.778 ppm Count: 58 Average Difference: -0.144 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 60 Average Difference: -0.317 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 56 Average Difference: -0.266 +/- 0.991 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 59 Average Difference: -0.082 +/- 0.437 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.307 -4.435 RESID 2 (T): HA 4.639 4.639 4.501 0.138 RESID 2 (T): C 175.858 175.858 175.784 0.074 RESID 2 (T): CA 59.992 59.992 62.492 -2.500 RESID 2 (T): CB 71.359 71.359 69.994 1.365 RESID 2 (T): H 9.423 9.423 8.445 0.978 RESID 3 (E): N 121.694 121.694 124.561 -2.867 RESID 3 (E): HA 4.019 4.019 4.061 -0.042 RESID 3 (E): C 179.808 179.808 178.594 1.214 RESID 3 (E): CA 60.242 60.242 59.997 0.245 RESID 3 (E): CB 29.333 29.333 29.341 -0.008 RESID 3 (E): H 9.120 9.120 9.058 0.062 RESID 4 (E): N 120.617 120.617 118.752 1.865 RESID 4 (E): HA 4.102 4.102 4.060 0.042 RESID 4 (E): C 179.604 179.604 178.897 0.707 RESID 4 (E): CA 59.903 59.903 59.508 0.395 RESID 4 (E): CB 29.169 29.169 29.163 0.006 RESID 4 (E): H 8.735 8.735 8.733 0.002 RESID 5 (E): N 120.811 120.811 118.773 2.038 RESID 5 (E): HA 4.074 4.074 4.167 -0.093 RESID 5 (E): C 179.511 179.511 178.734 0.777 RESID 5 (E): CA 59.467 59.467 58.345 1.122 RESID 5 (E): CB 31.413 31.413 29.163 2.250 RESID 5 (E): H 7.887 7.887 7.863 0.024 RESID 6 (M): N 117.260 117.260 121.125 -3.865 RESID 6 (M): HA 3.665 3.665 4.257 -0.592 RESID 6 (M): C 178.480 178.480 177.925 0.555 RESID 6 (M): CA 60.134 60.134 58.773 1.361 RESID 6 (M): CB 33.059 33.059 32.644 0.415 RESID 6 (M): H 8.607 8.607 8.524 0.083 RESID 7 (G): N 106.564 106.564 106.320 0.244 RESID 7 (G): C 177.376 177.376 175.529 1.847 RESID 7 (G): CA 47.332 47.332 47.197 0.135 RESID 7 (G): H 8.494 8.494 8.069 0.425 RESID 8 (T): N 121.127 121.127 119.123 2.004 RESID 8 (T): HA 3.956 3.956 4.008 -0.052 RESID 8 (T): C 175.895 175.895 176.455 -0.560 RESID 8 (T): CA 66.737 66.737 66.315 0.422 RESID 8 (T): CB 67.623 67.623 68.806 -1.183 RESID 8 (T): H 8.242 8.242 7.472 0.770 RESID 9 (A): N 125.226 125.226 124.755 0.471 RESID 9 (A): HA 3.879 3.879 4.089 -0.210 RESID 9 (A): C 179.361 179.361 178.839 0.522 RESID 9 (A): CA 55.744 55.744 55.442 0.302 RESID 9 (A): CB 17.689 17.689 18.167 -0.478 RESID 9 (A): H 8.605 8.605 8.027 0.578 RESID 10 (K): N 116.449 116.449 119.083 -2.634 RESID 10 (K): HA 3.894 3.894 4.055 -0.161 RESID 10 (K): C 179.264 179.264 178.908 0.356 RESID 10 (K): CA 61.254 61.254 59.273 1.981 RESID 10 (K): CB 32.192 32.192 32.434 -0.242 RESID 10 (K): H 8.149 8.149 8.086 0.063 RESID 11 (K): N 121.248 121.248 118.645 2.603 RESID 11 (K): HA 4.027 4.027 4.130 -0.103 RESID 11 (K): C 179.168 179.168 178.838 0.330 RESID 11 (K): CA 59.611 59.611 58.307 1.304 RESID 11 (K): CB 32.109 32.109 32.051 0.058 RESID 11 (K): H 7.747 7.747 7.910 -0.163 RESID 12 (G): N 108.727 108.727 108.055 0.672 RESID 12 (G): C 174.800 174.800 176.151 -1.351 RESID 12 (G): CA 49.019 49.019 47.195 1.824 RESID 12 (G): H 8.838 8.838 7.922 0.916 RESID 13 (L): N 124.189 124.189 121.942 2.247 RESID 13 (L): HA 4.089 4.089 4.251 -0.162 RESID 13 (L): C 179.023 179.023 178.868 0.155 RESID 13 (L): CA 57.479 57.479 56.696 0.783 RESID 13 (L): CB 42.555 42.555 41.607 0.948 RESID 13 (L): H 8.520 8.520 8.254 0.266 RESID 14 (L): N 119.512 119.512 119.312 0.200 RESID 14 (L): HA 3.958 3.958 3.814 0.144 RESID 14 (L): C 178.844 178.844 178.291 0.553 RESID 14 (L): CA 57.935 57.935 57.487 0.448 RESID 14 (L): CB 41.665 41.665 42.033 -0.368 RESID 14 (L): H 7.322 7.322 7.266 0.056 RESID 15 (E): N 117.254 117.254 117.585 -0.331 RESID 15 (E): HA 4.002 4.002 3.709 0.293 RESID 15 (E): C 178.636 178.636 177.621 1.015 RESID 15 (E): CA 58.677 58.677 58.422 0.255 RESID 15 (E): CB 30.423 30.423 29.310 1.113 RESID 15 (E): H 7.940 7.940 7.806 0.134 RESID 16 (H): N 113.397 113.397 114.128 -0.731 RESID 16 (H): HA 4.766 4.766 4.502 0.264 RESID 16 (H): C 176.465 176.465 176.097 0.368 RESID 16 (H): CA 55.527 55.527 57.042 -1.515 RESID 16 (H): CB 32.394 32.394 31.035 1.359 RESID 16 (H): H 8.732 8.732 7.827 0.905 RESID 17 (G): N 112.392 112.392 107.930 4.462 RESID 17 (G): C 172.914 172.914 173.594 -0.680 RESID 17 (G): CA 45.731 45.731 44.356 1.375 RESID 17 (G): H 7.475 7.475 7.253 0.222 RESID 18 (R): N 121.605 121.605 120.499 1.106 RESID 18 (R): HA 2.685 2.685 3.780 -1.095 RESID 18 (R): C 174.673 174.673 174.967 -0.294 RESID 18 (R): CA 54.676 54.676 54.914 -0.238 RESID 18 (R): CB 27.770 27.770 29.542 -1.772 RESID 18 (R): H 7.805 7.805 8.312 -0.507 RESID 19 (N): N 118.725 118.725 120.556 -1.831 RESID 19 (N): HA 4.460 4.460 4.526 -0.066 RESID 19 (N): C 175.272 175.272 175.674 -0.402 RESID 19 (N): CA 50.354 50.354 52.445 -2.091 RESID 19 (N): CB 37.174 37.174 36.818 0.356 RESID 19 (N): H 6.939 6.939 7.274 -0.335 RESID 20 (W): N 123.054 123.054 125.098 -2.044 RESID 20 (W): HA 4.412 4.412 4.396 0.016 RESID 20 (W): C 177.950 177.950 178.286 -0.336 RESID 20 (W): CA 58.802 58.802 60.132 -1.330 RESID 20 (W): CB 30.600 30.600 29.162 1.438 RESID 20 (W): H 7.064 7.064 8.326 -1.262 RESID 21 (S): N 112.959 112.959 115.219 -2.260 RESID 21 (S): HA 4.171 4.171 4.333 -0.162 RESID 21 (S): C 176.653 176.653 176.156 0.497 RESID 21 (S): CA 61.632 61.632 61.197 0.435 RESID 21 (S): CB 62.389 62.389 62.464 -0.075 RESID 21 (S): H 8.526 8.526 8.264 0.262 RESID 22 (A): N 124.572 124.572 124.271 0.301 RESID 22 (A): HA 3.809 3.809 4.109 -0.300 RESID 22 (A): C 180.307 180.307 179.846 0.461 RESID 22 (A): CA 54.336 54.336 54.792 -0.456 RESID 22 (A): CB 16.820 16.820 18.234 -1.414 RESID 22 (A): H 7.130 7.130 7.639 -0.509 RESID 23 (I): N 118.436 118.436 118.034 0.402 RESID 23 (I): HA 3.585 3.585 3.845 -0.260 RESID 23 (I): C 177.684 177.684 177.737 -0.053 RESID 23 (I): CA 65.871 65.871 62.277 3.594 RESID 23 (I): CB 38.452 38.452 36.637 1.815 RESID 23 (I): H 7.750 7.750 8.103 -0.353 RESID 24 (A): N 122.987 122.987 121.819 1.168 RESID 24 (A): HA 3.920 3.920 4.216 -0.296 RESID 24 (A): C 180.335 180.335 178.836 1.499 RESID 24 (A): CA 56.102 56.102 54.992 1.111 RESID 24 (A): CB 18.334 18.334 18.618 -0.284 RESID 24 (A): H 8.730 8.730 8.178 0.552 RESID 25 (R): N 117.188 117.188 118.463 -1.275 RESID 25 (R): HA 4.022 4.022 4.219 -0.197 RESID 25 (R): C 178.559 178.559 178.576 -0.017 RESID 25 (R): CA 59.066 59.066 58.545 0.521 RESID 25 (R): CB 29.954 29.954 30.363 -0.409 RESID 25 (R): H 7.511 7.511 7.607 -0.096 RESID 26 (M): N 117.388 117.388 119.675 -2.287 RESID 26 (M): HA 4.029 4.029 4.243 -0.214 RESID 26 (M): C 177.655 177.655 177.604 0.051 RESID 26 (M): CA 58.926 58.926 58.806 0.120 RESID 26 (M): CB 34.267 34.267 33.070 1.197 RESID 26 (M): H 7.399 7.399 7.782 -0.383 RESID 27 (V): N 119.232 119.232 115.087 4.145 RESID 27 (V): HA 3.581 3.581 4.253 -0.672 RESID 27 (V): C 178.991 178.991 177.569 1.422 RESID 27 (V): CA 65.759 65.759 64.515 1.244 RESID 27 (V): CB 32.405 32.405 32.133 0.272 RESID 27 (V): H 8.526 8.526 8.223 0.303 RESID 28 (G): N 108.996 108.996 107.717 1.279 RESID 28 (G): C 175.739 175.739 175.178 0.561 RESID 28 (G): CA 47.250 47.250 45.369 1.881 RESID 28 (G): H 8.663 8.663 8.145 0.518 RESID 29 (S): N 112.827 112.827 113.500 -0.673 RESID 29 (S): HA 4.291 4.291 4.137 0.154 RESID 29 (S): C 173.701 173.701 174.380 -0.679 RESID 29 (S): CA 57.352 57.352 59.827 -2.475 RESID 29 (S): CB 62.198 62.198 62.188 0.010 RESID 29 (S): H 7.948 7.948 7.994 -0.046 RESID 30 (K): N 119.562 119.562 118.847 0.715 RESID 30 (K): H 6.655 6.655 7.646 -0.991 RESID 31 (T): N 111.264 111.264 115.789 -4.525 RESID 31 (T): HA 4.377 4.377 4.644 -0.267 RESID 31 (T): C 176.481 176.481 174.709 1.772 RESID 31 (T): CA 60.302 60.302 61.402 -1.100 RESID 31 (T): CB 72.012 72.012 71.034 0.978 RESID 31 (T): H 8.900 8.900 8.133 0.767 RESID 32 (V): N 121.079 121.079 126.698 -5.619 RESID 32 (V): HA 3.520 3.520 3.842 -0.322 RESID 32 (V): C 177.818 177.818 177.571 0.247 RESID 32 (V): CA 68.065 68.065 65.481 2.584 RESID 32 (V): CB 31.830 31.830 32.005 -0.175 RESID 32 (V): H 8.697 8.697 8.745 -0.048 RESID 33 (S): N 113.769 113.769 115.119 -1.350 RESID 33 (S): HA 3.995 3.995 4.092 -0.097 RESID 33 (S): C 177.346 177.346 176.754 0.592 RESID 33 (S): CA 61.640 61.640 61.676 -0.036 RESID 33 (S): CB 62.431 62.431 62.934 -0.504 RESID 33 (S): H 8.334 8.334 8.304 0.030 RESID 34 (Q): N 120.084 120.084 120.438 -0.354 RESID 34 (Q): HA 4.303 4.303 4.215 0.088 RESID 34 (Q): C 180.343 180.343 178.451 1.892 RESID 34 (Q): CA 59.282 59.282 59.232 0.050 RESID 34 (Q): CB 29.562 29.562 28.645 0.917 RESID 34 (Q): H 7.781 7.781 8.717 -0.936 RESID 35 (C): N 120.950 120.950 116.597 4.353 RESID 35 (C): HA 4.459 4.459 4.651 -0.192 RESID 35 (C): C 175.170 175.170 176.593 -1.423 RESID 35 (C): CA 65.582 65.582 60.619 4.963 RESID 35 (C): CB 27.114 27.114 27.088 0.026 RESID 35 (C): H 8.748 8.748 8.086 0.662 RESID 36 (K): N 120.488 120.488 120.592 -0.104 RESID 36 (K): HA 2.225 2.225 2.374 -0.149 RESID 36 (K): C 177.848 177.848 178.778 -0.930 RESID 36 (K): CA 59.461 59.461 58.910 0.551 RESID 36 (K): CB 31.934 31.934 31.894 0.040 RESID 36 (K): H 7.790 7.790 7.493 0.297 RESID 37 (N): N 116.085 116.085 118.345 -2.260 RESID 37 (N): HA 4.424 4.424 4.566 -0.142 RESID 37 (N): C 177.149 177.149 177.300 -0.151 RESID 37 (N): CA 56.086 56.086 55.947 0.139 RESID 37 (N): CB 38.469 38.469 37.906 0.563 RESID 37 (N): H 7.988 7.988 8.298 -0.310 RESID 38 (F): N 121.512 121.512 121.310 0.202 RESID 38 (F): HA 3.580 3.580 4.048 -0.468 RESID 38 (F): C 175.968 175.968 176.901 -0.933 RESID 38 (F): CA 60.657 60.657 60.746 -0.089 RESID 38 (F): CB 38.861 38.861 38.255 0.606 RESID 38 (F): H 8.117 8.117 7.611 0.506 RESID 39 (Y): N 114.465 114.465 117.521 -3.056 RESID 39 (Y): HA 3.667 3.667 3.478 0.189 RESID 39 (Y): CA 61.848 61.848 61.150 0.698 RESID 39 (Y): CB 38.720 38.720 38.153 0.567 RESID 39 (Y): H 7.723 7.723 7.544 0.179 RESID 48 (L): HA 4.087 4.087 4.299 -0.212 RESID 48 (L): C 179.076 179.076 177.024 2.052 RESID 48 (L): CA 57.264 57.264 56.323 0.941 RESID 48 (L): CB 41.152 41.152 42.045 -0.893 RESID 49 (D): N 118.908 118.908 119.902 -0.994 RESID 49 (D): HA 4.697 4.697 4.271 0.426 RESID 49 (D): C 179.483 179.483 177.557 1.926 RESID 49 (D): CA 57.486 57.486 58.069 -0.583 RESID 49 (D): CB 39.078 39.078 41.120 -2.042 RESID 49 (D): H 8.630 8.630 8.389 0.241 RESID 50 (E): N 122.261 122.261 118.534 3.727 RESID 50 (E): HA 4.122 4.122 4.121 0.001 RESID 50 (E): C 179.120 179.120 178.635 0.485 RESID 50 (E): CA 59.381 59.381 58.626 0.756 RESID 50 (E): CB 29.183 29.183 29.178 0.005 RESID 50 (E): H 7.906 7.906 7.727 0.179 RESID 51 (I): N 120.582 120.582 122.222 -1.640 RESID 51 (I): HA 3.794 3.794 3.808 -0.014 RESID 51 (I): CA 64.729 64.729 64.605 0.124 RESID 51 (I): CB 37.463 37.463 37.626 -0.163 RESID 51 (I): H 7.296 7.296 7.467 -0.171 RESID 52 (L): HA 4.088 4.088 4.056 0.032 RESID 52 (L): C 180.091 180.091 179.546 0.545 RESID 52 (L): CA 57.851 57.851 57.612 0.239 RESID 52 (L): CB 41.165 41.165 40.624 0.541 RESID 53 (Q): N 121.069 121.069 118.796 2.273 RESID 53 (Q): HA 4.180 4.180 4.028 0.152 RESID 53 (Q): C 178.551 178.551 178.419 0.132 RESID 53 (Q): CA 58.801 58.801 58.665 0.136 RESID 53 (Q): CB 27.751 27.751 28.164 -0.413 RESID 53 (Q): H 8.075 8.075 7.987 0.088 RESID 54 (Q): N 119.983 119.983 118.545 1.438 RESID 54 (Q): HA 4.020 4.020 4.009 0.011 RESID 54 (Q): C 179.376 179.376 178.384 0.992 RESID 54 (Q): CA 58.832 58.832 58.721 0.111 RESID 54 (Q): CB 28.078 28.078 28.299 -0.221 RESID 54 (Q): H 7.900 7.900 8.193 -0.293 RESID 55 (H): N 120.410 120.410 119.124 1.286 RESID 55 (H): HA 4.314 4.314 4.204 0.110 RESID 55 (H): C 176.222 176.222 177.312 -1.090 RESID 55 (H): CA 60.002 60.002 59.735 0.267 RESID 55 (H): CB 28.163 28.163 30.009 -1.846 RESID 55 (H): H 8.637 8.637 7.914 0.723 RESID 56 (K): N 120.014 120.014 120.072 -0.058 RESID 56 (K): HA 3.765 3.765 4.041 -0.276 RESID 56 (K): C 179.024 179.024 178.803 0.221 RESID 56 (K): CA 59.646 59.646 59.581 0.065 RESID 56 (K): CB 32.195 32.195 32.519 -0.324 RESID 56 (K): H 7.944 7.944 7.861 0.083 RESID 57 (L): N 119.352 119.352 116.539 2.813 RESID 57 (L): HA 4.054 4.054 4.161 -0.107 RESID 57 (L): C 179.386 179.386 178.926 0.460 RESID 57 (L): CA 57.646 57.646 57.878 -0.232 RESID 57 (L): CB 41.779 41.779 41.261 0.518 RESID 57 (L): H 7.870 7.870 7.886 -0.016 RESID 58 (K): N 121.054 121.054 119.807 1.247 RESID 58 (K): HA 3.968 3.968 3.967 0.001 RESID 58 (K): C 178.872 178.872 178.685 0.187 RESID 58 (K): CA 59.306 59.306 59.123 0.183 RESID 58 (K): CB 32.253 32.253 32.102 0.151 RESID 58 (K): H 7.943 7.943 7.928 0.015 RESID 59 (M): N 117.676 117.676 120.233 -2.557 RESID 59 (M): HA 4.164 4.164 4.118 0.046 RESID 59 (M): C 179.131 179.131 178.165 0.966 RESID 59 (M): CA 57.271 57.271 58.574 -1.303 RESID 59 (M): CB 31.676 31.676 32.447 -0.771 RESID 59 (M): H 7.910 7.910 7.791 0.119 RESID 60 (E): N 120.695 120.695 118.741 1.954 RESID 60 (E): HA 4.000 4.000 4.009 -0.009 RESID 60 (E): C 178.407 178.407 178.925 -0.518 RESID 60 (E): CA 59.278 59.278 59.212 0.065 RESID 60 (E): CB 29.469 29.469 29.176 0.293 RESID 60 (E): H 8.005 8.005 7.782 0.223 RESID 61 (K): N 119.944 119.944 118.741 1.203 RESID 61 (K): HA 4.074 4.074 3.995 0.079 RESID 61 (K): C 179.350 179.350 179.174 0.176 RESID 61 (K): CA 59.052 59.052 59.415 -0.363 RESID 61 (K): CB 32.241 32.241 32.063 0.178 RESID 61 (K): H 7.993 7.993 7.564 0.429 RESID 62 (E): N 119.421 119.421 118.621 0.800 RESID 62 (E): HA 4.052 4.052 4.094 -0.042 RESID 62 (E): C 178.434 178.434 178.555 -0.121 RESID 62 (E): CA 58.578 58.578 58.727 -0.149 RESID 62 (E): CB 29.511 29.511 29.176 0.335 RESID 62 (E): H 8.011 8.011 8.376 -0.365 RESID 63 (R): N 120.087 120.087 120.561 -0.474 RESID 63 (R): HA 4.063 4.063 4.077 -0.014 RESID 63 (R): C 178.289 178.289 178.749 -0.460 RESID 63 (R): CA 58.729 58.729 59.117 -0.389 RESID 63 (R): CB 29.984 29.984 30.212 -0.228 RESID 63 (R): H 8.038 8.038 7.610 0.428 RESID 64 (N): N 117.835 117.835 118.069 -0.234 RESID 64 (N): HA 4.526 4.526 4.506 0.020 RESID 64 (N): C 176.397 176.397 176.886 -0.489 RESID 64 (N): CA 54.675 54.675 56.077 -1.402 RESID 64 (N): CB 38.495 38.495 37.961 0.534 RESID 64 (N): H 8.176 8.176 8.329 -0.153 RESID 65 (A): N 122.797 122.797 122.323 0.474 RESID 65 (A): HA 4.204 4.204 4.213 -0.009 RESID 65 (A): C 178.776 178.776 179.016 -0.240 RESID 65 (A): CA 53.758 53.758 54.719 -0.962 RESID 65 (A): CB 18.769 18.769 18.631 0.138 RESID 65 (A): H 7.883 7.883 7.834 0.049 RESID 66 (R): N 118.042 118.042 117.052 0.990 RESID 66 (R): HA 4.213 4.213 4.152 0.061 RESID 66 (R): C 177.040 177.040 177.957 -0.917 RESID 66 (R): CA 57.070 57.070 58.218 -1.148 RESID 66 (R): CB 30.385 30.385 30.029 0.356 RESID 66 (R): H 7.855 7.855 8.054 -0.199 RESID 67 (R): N 120.431 120.431 117.965 2.466 RESID 67 (R): HA 4.214 4.214 4.368 -0.154 RESID 67 (R): C 176.547 176.547 175.426 1.121 RESID 67 (R): CA 56.886 56.886 55.962 0.924 RESID 67 (R): CB 30.325 30.325 30.885 -0.560 RESID 67 (R): H 7.873 7.873 7.532 0.341 RESID 68 (K): N 121.690 121.690 113.717 7.973 RESID 68 (K): HA 4.265 4.265 4.024 0.241 RESID 68 (K): C 176.561 176.561 176.110 0.451 RESID 68 (K): CA 56.926 56.926 56.698 0.228 RESID 68 (K): CB 32.886 32.886 29.576 3.310 RESID 68 (K): H 8.040 8.040 7.372 0.668 RESID 69 (K): N 122.486 122.486 121.247 1.239 RESID 69 (K): HA 4.269 4.269 4.239 0.030 RESID 69 (K): C 176.383 176.383 175.177 1.206 RESID 69 (K): CA 56.500 56.500 56.220 0.280 RESID 69 (K): CB 33.100 33.100 31.508 1.592 RESID 69 (K): H 8.116 8.116 7.915 0.201 RESID 70 (K): N 123.589 123.589 122.338 1.251 RESID 70 (K): HA 4.247 4.247 4.428 -0.181 RESID 70 (K): C 175.618 175.618 174.983 0.635 RESID 70 (K): CA 56.693 56.693 55.671 1.022 RESID 70 (K): CB 33.089 33.089 34.907 -1.818 RESID 70 (K): H 8.247 8.247 7.829 0.418 N HA C CA CB H RESID 3 (E): -2.867 -0.042 1.214 0.245 -0.008 0.062 RESID 4 (E): 1.865 0.042 0.707 0.395 0.006 0.002 RESID 5 (E): 2.038 -0.093 0.777 1.122 2.250 0.024 RESID 6 (M): -3.865 -0.592 0.555 1.361 0.415 0.083 RESID 7 (G): 0.244 ----- 1.847 0.135 ----- 0.425 RESID 8 (T): 2.004 -0.052 -0.560 0.422 -1.183 0.770 RESID 9 (A): 0.471 -0.210 0.522 0.302 -0.478 0.578 RESID 10 (K): -2.634 -0.161 0.356 1.981 -0.242 0.063 RESID 11 (K): 2.603 -0.103 0.330 1.304 0.058 -0.163 RESID 12 (G): 0.672 ----- -1.351 1.824 ----- 0.916 RESID 13 (L): 2.247 -0.162 0.155 0.783 0.948 0.266 RESID 14 (L): 0.200 0.144 0.553 0.448 -0.368 0.056 RESID 15 (E): -0.331 0.293 1.015 0.255 1.113 0.134 RESID 16 (H): -0.731 0.264 0.368 -1.515 1.359 0.905 RESID 17 (G): 4.462 ----- -0.680 1.375 ----- 0.222 RESID 18 (R): 1.106 -1.095 -0.294 -0.238 -1.772 -0.507 RESID 19 (N): -1.831 -0.066 -0.402 -2.091 0.356 -0.335 RESID 20 (W): -2.044 0.016 -0.336 -1.330 1.438 -1.262 RESID 21 (S): -2.260 -0.162 0.497 0.435 -0.075 0.262 RESID 22 (A): 0.301 -0.300 0.461 -0.456 -1.414 -0.509 RESID 23 (I): 0.402 -0.260 -0.053 3.594 1.815 -0.353 RESID 24 (A): 1.168 -0.296 1.499 1.111 -0.284 0.552 RESID 25 (R): -1.275 -0.197 -0.017 0.521 -0.409 -0.096 RESID 26 (M): -2.287 -0.214 0.051 0.120 1.197 -0.383 RESID 27 (V): 4.145 -0.672 1.422 1.244 0.272 0.303 RESID 28 (G): 1.279 ----- 0.561 1.881 ----- 0.518 RESID 29 (S): -0.673 0.154 -0.679 -2.475 0.010 -0.046 RESID 30 (K): 0.715 ----- ----- ----- ----- -0.991 RESID 31 (T): -4.525 -0.267 1.772 -1.100 0.978 0.767 RESID 32 (V): -5.619 -0.322 0.247 2.584 -0.175 -0.048 RESID 33 (S): -1.350 -0.097 0.592 -0.036 -0.504 0.030 RESID 34 (Q): -0.354 0.088 1.892 0.050 0.917 -0.936 RESID 35 (C): 4.353 -0.192 -1.423 4.963 0.026 0.662 RESID 36 (K): -0.104 -0.149 -0.930 0.551 0.040 0.297 RESID 37 (N): -2.260 -0.142 -0.151 0.139 0.563 -0.310 RESID 38 (F): 0.202 -0.468 -0.933 -0.089 0.606 0.506 RESID 39 (Y): -3.056 0.189 ----- 0.698 0.567 0.179 RESID 48 (L): ----- -0.212 2.052 0.941 -0.893 ----- RESID 49 (D): -0.994 0.426 1.926 -0.583 -2.042 0.241 RESID 50 (E): 3.727 0.001 0.485 0.756 0.005 0.179 RESID 51 (I): -1.640 -0.014 ----- 0.124 -0.163 -0.171 RESID 52 (L): ----- 0.032 0.545 0.239 0.541 ----- RESID 53 (Q): 2.273 0.152 0.132 0.136 -0.413 0.088 RESID 54 (Q): 1.438 0.011 0.992 0.111 -0.221 -0.293 RESID 55 (H): 1.286 0.110 -1.090 0.267 -1.846 0.723 RESID 56 (K): -0.058 -0.276 0.221 0.065 -0.324 0.083 RESID 57 (L): 2.813 -0.107 0.460 -0.232 0.518 -0.016 RESID 58 (K): 1.247 0.001 0.187 0.183 0.151 0.015 RESID 59 (M): -2.557 0.046 0.966 -1.303 -0.771 0.119 RESID 60 (E): 1.954 -0.009 -0.518 0.065 0.293 0.223 RESID 61 (K): 1.203 0.079 0.176 -0.363 0.178 0.429 RESID 62 (E): 0.800 -0.042 -0.121 -0.149 0.335 -0.365 RESID 63 (R): -0.474 -0.014 -0.460 -0.389 -0.228 0.428 RESID 64 (N): -0.234 0.020 -0.489 -1.402 0.534 -0.153 RESID 65 (A): 0.474 -0.009 -0.240 -0.962 0.138 0.049 RESID 66 (R): 0.990 0.061 -0.917 -1.148 0.356 -0.199 RESID 67 (R): 2.466 -0.154 1.121 0.924 -0.560 0.341 RESID 68 (K): 7.973 0.241 0.451 0.228 3.310 0.668 RESID 69 (K): 1.239 0.030 1.206 0.280 1.592 0.201 RESID 70 (K): 1.251 -0.181 0.635 1.022 -1.818 0.418 DATA CS_STAT_INFO N RMS: 2.424 ppm Count: 59 Average Difference: -0.223 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 64 Average Difference: 0.082 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 58 Average Difference: -0.300 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 60 Average Difference: -0.280 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 56 Average Difference: -0.144 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 59 Average Difference: -0.112 +/- 0.453 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.245 -4.373 RESID 2 (T): HA 4.639 4.639 4.538 0.101 RESID 2 (T): C 175.858 175.858 175.464 0.394 RESID 2 (T): CA 59.992 59.992 62.504 -2.512 RESID 2 (T): CB 71.359 71.359 70.550 0.809 RESID 2 (T): H 9.423 9.423 8.297 1.126 RESID 3 (E): N 121.694 121.694 123.040 -1.346 RESID 3 (E): HA 4.019 4.019 3.992 0.027 RESID 3 (E): C 179.808 179.808 178.377 1.431 RESID 3 (E): CA 60.242 60.242 59.602 0.640 RESID 3 (E): CB 29.333 29.333 29.442 -0.109 RESID 3 (E): H 9.120 9.120 9.023 0.097 RESID 4 (E): N 120.617 120.617 118.514 2.103 RESID 4 (E): HA 4.102 4.102 4.069 0.033 RESID 4 (E): C 179.604 179.604 178.889 0.715 RESID 4 (E): CA 59.903 59.903 59.221 0.682 RESID 4 (E): CB 29.169 29.169 28.925 0.244 RESID 4 (E): H 8.735 8.735 8.796 -0.061 RESID 5 (E): N 120.811 120.811 119.037 1.774 RESID 5 (E): HA 4.074 4.074 4.122 -0.048 RESID 5 (E): C 179.511 179.511 179.000 0.511 RESID 5 (E): CA 59.467 59.467 58.620 0.847 RESID 5 (E): CB 31.413 31.413 28.839 2.574 RESID 5 (E): H 7.887 7.887 8.002 -0.115 RESID 6 (M): N 117.260 117.260 120.687 -3.427 RESID 6 (M): HA 3.665 3.665 4.316 -0.651 RESID 6 (M): C 178.480 178.480 178.335 0.145 RESID 6 (M): CA 60.134 60.134 57.600 2.534 RESID 6 (M): CB 33.059 33.059 32.365 0.694 RESID 6 (M): H 8.607 8.607 8.537 0.070 RESID 7 (G): N 106.564 106.564 105.838 0.726 RESID 7 (G): C 177.376 177.376 176.046 1.330 RESID 7 (G): CA 47.332 47.332 47.254 0.078 RESID 7 (G): H 8.494 8.494 8.004 0.490 RESID 8 (T): N 121.127 121.127 118.280 2.847 RESID 8 (T): HA 3.956 3.956 4.054 -0.098 RESID 8 (T): C 175.895 175.895 175.987 -0.092 RESID 8 (T): CA 66.737 66.737 65.846 0.891 RESID 8 (T): CB 67.623 67.623 68.664 -1.041 RESID 8 (T): H 8.242 8.242 7.898 0.344 RESID 9 (A): N 125.226 125.226 125.494 -0.268 RESID 9 (A): HA 3.879 3.879 4.061 -0.182 RESID 9 (A): C 179.361 179.361 178.791 0.570 RESID 9 (A): CA 55.744 55.744 55.223 0.521 RESID 9 (A): CB 17.689 17.689 18.072 -0.383 RESID 9 (A): H 8.605 8.605 7.971 0.634 RESID 10 (K): N 116.449 116.449 118.376 -1.927 RESID 10 (K): HA 3.894 3.894 3.988 -0.094 RESID 10 (K): C 179.264 179.264 178.591 0.673 RESID 10 (K): CA 61.254 61.254 59.606 1.648 RESID 10 (K): CB 32.192 32.192 32.347 -0.155 RESID 10 (K): H 8.149 8.149 8.266 -0.117 RESID 11 (K): N 121.248 121.248 118.625 2.623 RESID 11 (K): HA 4.027 4.027 4.114 -0.087 RESID 11 (K): C 179.168 179.168 178.619 0.549 RESID 11 (K): CA 59.611 59.611 58.693 0.918 RESID 11 (K): CB 32.109 32.109 31.984 0.125 RESID 11 (K): H 7.747 7.747 7.817 -0.070 RESID 12 (G): N 108.727 108.727 107.634 1.093 RESID 12 (G): C 174.800 174.800 176.268 -1.468 RESID 12 (G): CA 49.019 49.019 47.157 1.862 RESID 12 (G): H 8.838 8.838 7.950 0.888 RESID 13 (L): N 124.189 124.189 122.444 1.745 RESID 13 (L): HA 4.089 4.089 4.320 -0.231 RESID 13 (L): C 179.023 179.023 179.266 -0.243 RESID 13 (L): CA 57.479 57.479 56.680 0.799 RESID 13 (L): CB 42.555 42.555 41.675 0.881 RESID 13 (L): H 8.520 8.520 8.325 0.195 RESID 14 (L): N 119.512 119.512 119.670 -0.158 RESID 14 (L): HA 3.958 3.958 3.954 0.004 RESID 14 (L): C 178.844 178.844 177.891 0.953 RESID 14 (L): CA 57.935 57.935 57.779 0.156 RESID 14 (L): CB 41.665 41.665 41.832 -0.167 RESID 14 (L): H 7.322 7.322 7.910 -0.588 RESID 15 (E): N 117.254 117.254 117.061 0.193 RESID 15 (E): HA 4.002 4.002 3.831 0.171 RESID 15 (E): C 178.636 178.636 179.035 -0.399 RESID 15 (E): CA 58.677 58.677 58.617 0.060 RESID 15 (E): CB 30.423 30.423 29.261 1.162 RESID 15 (E): H 7.940 7.940 7.987 -0.048 RESID 16 (H): N 113.397 113.397 115.894 -2.497 RESID 16 (H): HA 4.766 4.766 4.306 0.460 RESID 16 (H): C 176.465 176.465 176.371 0.094 RESID 16 (H): CA 55.527 55.527 57.795 -2.268 RESID 16 (H): CB 32.394 32.394 30.591 1.803 RESID 16 (H): H 8.732 8.732 7.685 1.047 RESID 17 (G): N 112.392 112.392 107.072 5.320 RESID 17 (G): C 172.914 172.914 174.086 -1.172 RESID 17 (G): CA 45.731 45.731 44.511 1.220 RESID 17 (G): H 7.475 7.475 7.709 -0.234 RESID 18 (R): N 121.605 121.605 122.239 -0.634 RESID 18 (R): HA 2.685 2.685 3.691 -1.006 RESID 18 (R): C 174.673 174.673 174.636 0.037 RESID 18 (R): CA 54.676 54.676 54.912 -0.236 RESID 18 (R): CB 27.770 27.770 28.269 -0.499 RESID 18 (R): H 7.805 7.805 8.294 -0.489 RESID 19 (N): N 118.725 118.725 120.860 -2.135 RESID 19 (N): HA 4.460 4.460 4.507 -0.047 RESID 19 (N): C 175.272 175.272 175.175 0.097 RESID 19 (N): CA 50.354 50.354 51.548 -1.194 RESID 19 (N): CB 37.174 37.174 37.316 -0.141 RESID 19 (N): H 6.939 6.939 7.603 -0.664 RESID 20 (W): N 123.054 123.054 124.926 -1.872 RESID 20 (W): HA 4.412 4.412 4.370 0.042 RESID 20 (W): C 177.950 177.950 178.034 -0.084 RESID 20 (W): CA 58.802 58.802 60.465 -1.663 RESID 20 (W): CB 30.600 30.600 29.049 1.551 RESID 20 (W): H 7.064 7.064 7.661 -0.597 RESID 21 (S): N 112.959 112.959 114.099 -1.140 RESID 21 (S): HA 4.171 4.171 4.124 0.047 RESID 21 (S): C 176.653 176.653 176.464 0.189 RESID 21 (S): CA 61.632 61.632 61.545 0.087 RESID 21 (S): CB 62.389 62.389 62.663 -0.275 RESID 21 (S): H 8.526 8.526 8.397 0.129 RESID 22 (A): N 124.572 124.572 123.747 0.825 RESID 22 (A): HA 3.809 3.809 4.000 -0.191 RESID 22 (A): C 180.307 180.307 179.997 0.310 RESID 22 (A): CA 54.336 54.336 54.817 -0.481 RESID 22 (A): CB 16.820 16.820 17.948 -1.128 RESID 22 (A): H 7.130 7.130 7.531 -0.401 RESID 23 (I): N 118.436 118.436 117.597 0.839 RESID 23 (I): HA 3.585 3.585 3.787 -0.202 RESID 23 (I): C 177.684 177.684 177.690 -0.006 RESID 23 (I): CA 65.871 65.871 61.981 3.890 RESID 23 (I): CB 38.452 38.452 36.652 1.800 RESID 23 (I): H 7.750 7.750 7.929 -0.179 RESID 24 (A): N 122.987 122.987 122.420 0.567 RESID 24 (A): HA 3.920 3.920 4.138 -0.218 RESID 24 (A): C 180.335 180.335 179.701 0.634 RESID 24 (A): CA 56.102 56.102 55.169 0.933 RESID 24 (A): CB 18.334 18.334 18.372 -0.038 RESID 24 (A): H 8.730 8.730 8.101 0.629 RESID 25 (R): N 117.188 117.188 117.560 -0.372 RESID 25 (R): HA 4.022 4.022 4.226 -0.204 RESID 25 (R): C 178.559 178.559 178.864 -0.305 RESID 25 (R): CA 59.066 59.066 58.714 0.352 RESID 25 (R): CB 29.954 29.954 30.347 -0.393 RESID 25 (R): H 7.511 7.511 7.918 -0.407 RESID 26 (M): N 117.388 117.388 120.161 -2.773 RESID 26 (M): HA 4.029 4.029 4.238 -0.209 RESID 26 (M): C 177.655 177.655 177.455 0.200 RESID 26 (M): CA 58.926 58.926 58.895 0.031 RESID 26 (M): CB 34.267 34.267 32.910 1.357 RESID 26 (M): H 7.399 7.399 7.743 -0.344 RESID 27 (V): N 119.232 119.232 114.654 4.578 RESID 27 (V): HA 3.581 3.581 4.247 -0.666 RESID 27 (V): C 178.991 178.991 177.677 1.314 RESID 27 (V): CA 65.759 65.759 64.257 1.502 RESID 27 (V): CB 32.405 32.405 32.077 0.328 RESID 27 (V): H 8.526 8.526 8.095 0.431 RESID 28 (G): N 108.996 108.996 107.813 1.183 RESID 28 (G): C 175.739 175.739 175.152 0.587 RESID 28 (G): CA 47.250 47.250 45.061 2.189 RESID 28 (G): H 8.663 8.663 7.781 0.882 RESID 29 (S): N 112.827 112.827 113.050 -0.223 RESID 29 (S): HA 4.291 4.291 4.383 -0.092 RESID 29 (S): C 173.701 173.701 173.685 0.016 RESID 29 (S): CA 57.352 57.352 59.757 -2.405 RESID 29 (S): CB 62.198 62.198 61.956 0.242 RESID 29 (S): H 7.948 7.948 7.908 0.040 RESID 30 (K): N 119.562 119.562 118.053 1.509 RESID 30 (K): H 6.655 6.655 7.839 -1.184 RESID 31 (T): N 111.264 111.264 116.451 -5.187 RESID 31 (T): HA 4.377 4.377 4.382 -0.005 RESID 31 (T): C 176.481 176.481 176.599 -0.118 RESID 31 (T): CA 60.302 60.302 62.727 -2.425 RESID 31 (T): CB 72.012 72.012 69.373 2.639 RESID 31 (T): H 8.900 8.900 8.330 0.570 RESID 32 (V): N 121.079 121.079 126.624 -5.545 RESID 32 (V): HA 3.520 3.520 3.715 -0.195 RESID 32 (V): C 177.818 177.818 177.352 0.466 RESID 32 (V): CA 68.065 68.065 65.852 2.213 RESID 32 (V): CB 31.830 31.830 32.006 -0.176 RESID 32 (V): H 8.697 8.697 8.719 -0.022 RESID 33 (S): N 113.769 113.769 114.395 -0.626 RESID 33 (S): HA 3.995 3.995 4.134 -0.139 RESID 33 (S): C 177.346 177.346 176.807 0.539 RESID 33 (S): CA 61.640 61.640 61.767 -0.127 RESID 33 (S): CB 62.431 62.431 62.531 -0.100 RESID 33 (S): H 8.334 8.334 8.274 0.060 RESID 34 (Q): N 120.084 120.084 120.352 -0.268 RESID 34 (Q): HA 4.303 4.303 4.173 0.130 RESID 34 (Q): C 180.343 180.343 178.440 1.903 RESID 34 (Q): CA 59.282 59.282 59.126 0.156 RESID 34 (Q): CB 29.562 29.562 28.515 1.047 RESID 34 (Q): H 7.781 7.781 7.947 -0.166 RESID 35 (C): N 120.950 120.950 117.766 3.184 RESID 35 (C): HA 4.459 4.459 4.546 -0.087 RESID 35 (C): C 175.170 175.170 176.848 -1.678 RESID 35 (C): CA 65.582 65.582 61.151 4.431 RESID 35 (C): CB 27.114 27.114 27.060 0.054 RESID 35 (C): H 8.748 8.748 7.892 0.856 RESID 36 (K): N 120.488 120.488 120.765 -0.277 RESID 36 (K): HA 2.225 2.225 3.512 -1.287 RESID 36 (K): C 177.848 177.848 178.986 -1.138 RESID 36 (K): CA 59.461 59.461 59.934 -0.473 RESID 36 (K): CB 31.934 31.934 32.044 -0.110 RESID 36 (K): H 7.790 7.790 7.605 0.185 RESID 37 (N): N 116.085 116.085 117.901 -1.816 RESID 37 (N): HA 4.424 4.424 4.566 -0.142 RESID 37 (N): C 177.149 177.149 177.531 -0.382 RESID 37 (N): CA 56.086 56.086 55.914 0.172 RESID 37 (N): CB 38.469 38.469 38.723 -0.254 RESID 37 (N): H 7.988 7.988 8.246 -0.258 RESID 38 (F): N 121.512 121.512 121.570 -0.058 RESID 38 (F): HA 3.580 3.580 4.045 -0.465 RESID 38 (F): C 175.968 175.968 177.112 -1.144 RESID 38 (F): CA 60.657 60.657 61.220 -0.563 RESID 38 (F): CB 38.861 38.861 38.779 0.082 RESID 38 (F): H 8.117 8.117 8.310 -0.193 RESID 39 (Y): N 114.465 114.465 118.473 -4.008 RESID 39 (Y): HA 3.667 3.667 3.531 0.136 RESID 39 (Y): CA 61.848 61.848 61.802 0.046 RESID 39 (Y): CB 38.720 38.720 38.533 0.187 RESID 39 (Y): H 7.723 7.723 7.691 0.032 RESID 48 (L): HA 4.087 4.087 4.106 -0.019 RESID 48 (L): C 179.076 179.076 177.659 1.417 RESID 48 (L): CA 57.264 57.264 57.731 -0.467 RESID 48 (L): CB 41.152 41.152 41.554 -0.402 RESID 49 (D): N 118.908 118.908 119.030 -0.122 RESID 49 (D): HA 4.697 4.697 4.344 0.353 RESID 49 (D): C 179.483 179.483 177.973 1.510 RESID 49 (D): CA 57.486 57.486 57.645 -0.159 RESID 49 (D): CB 39.078 39.078 41.026 -1.948 RESID 49 (D): H 8.630 8.630 8.456 0.174 RESID 50 (E): N 122.261 122.261 119.858 2.403 RESID 50 (E): HA 4.122 4.122 4.138 -0.016 RESID 50 (E): C 179.120 179.120 178.868 0.252 RESID 50 (E): CA 59.381 59.381 58.922 0.459 RESID 50 (E): CB 29.183 29.183 29.663 -0.480 RESID 50 (E): H 7.906 7.906 7.627 0.279 RESID 51 (I): N 120.582 120.582 120.543 0.039 RESID 51 (I): HA 3.794 3.794 3.691 0.103 RESID 51 (I): CA 64.729 64.729 65.372 -0.643 RESID 51 (I): CB 37.463 37.463 37.789 -0.326 RESID 51 (I): H 7.296 7.296 7.591 -0.295 RESID 52 (L): HA 4.088 4.088 4.084 0.004 RESID 52 (L): C 180.091 180.091 179.522 0.569 RESID 52 (L): CA 57.851 57.851 57.603 0.248 RESID 52 (L): CB 41.165 41.165 40.580 0.585 RESID 53 (Q): N 121.069 121.069 118.785 2.284 RESID 53 (Q): HA 4.180 4.180 3.977 0.203 RESID 53 (Q): C 178.551 178.551 178.432 0.119 RESID 53 (Q): CA 58.801 58.801 58.745 0.056 RESID 53 (Q): CB 27.751 27.751 28.194 -0.443 RESID 53 (Q): H 8.075 8.075 7.754 0.321 RESID 54 (Q): N 119.983 119.983 118.174 1.809 RESID 54 (Q): HA 4.020 4.020 3.981 0.039 RESID 54 (Q): C 179.376 179.376 178.463 0.913 RESID 54 (Q): CA 58.832 58.832 58.840 -0.008 RESID 54 (Q): CB 28.078 28.078 28.354 -0.276 RESID 54 (Q): H 7.900 7.900 8.310 -0.410 RESID 55 (H): N 120.410 120.410 119.955 0.455 RESID 55 (H): HA 4.314 4.314 4.110 0.204 RESID 55 (H): C 176.222 176.222 177.343 -1.121 RESID 55 (H): CA 60.002 60.002 60.044 -0.042 RESID 55 (H): CB 28.163 28.163 29.863 -1.700 RESID 55 (H): H 8.637 8.637 7.957 0.680 RESID 56 (K): N 120.014 120.014 119.776 0.238 RESID 56 (K): HA 3.765 3.765 4.005 -0.240 RESID 56 (K): C 179.024 179.024 178.800 0.224 RESID 56 (K): CA 59.646 59.646 59.795 -0.149 RESID 56 (K): CB 32.195 32.195 32.565 -0.369 RESID 56 (K): H 7.944 7.944 7.895 0.049 RESID 57 (L): N 119.352 119.352 116.376 2.976 RESID 57 (L): HA 4.054 4.054 4.200 -0.146 RESID 57 (L): C 179.386 179.386 179.000 0.386 RESID 57 (L): CA 57.646 57.646 57.790 -0.144 RESID 57 (L): CB 41.779 41.779 41.288 0.491 RESID 57 (L): H 7.870 7.870 7.775 0.095 RESID 58 (K): N 121.054 121.054 120.224 0.830 RESID 58 (K): HA 3.968 3.968 3.921 0.047 RESID 58 (K): C 178.872 178.872 178.886 -0.014 RESID 58 (K): CA 59.306 59.306 59.481 -0.175 RESID 58 (K): CB 32.253 32.253 32.154 0.099 RESID 58 (K): H 7.943 7.943 8.144 -0.201 RESID 59 (M): N 117.676 117.676 118.964 -1.288 RESID 59 (M): HA 4.164 4.164 4.085 0.079 RESID 59 (M): C 179.131 179.131 178.112 1.019 RESID 59 (M): CA 57.271 57.271 58.415 -1.144 RESID 59 (M): CB 31.676 31.676 32.516 -0.840 RESID 59 (M): H 7.910 7.910 7.624 0.286 RESID 60 (E): N 120.695 120.695 119.823 0.872 RESID 60 (E): HA 4.000 4.000 4.030 -0.030 RESID 60 (E): C 178.407 178.407 178.448 -0.041 RESID 60 (E): CA 59.278 59.278 59.604 -0.326 RESID 60 (E): CB 29.469 29.469 29.305 0.164 RESID 60 (E): H 8.005 8.005 8.006 -0.001 RESID 61 (K): N 119.944 119.944 118.434 1.510 RESID 61 (K): HA 4.074 4.074 4.018 0.056 RESID 61 (K): C 179.350 179.350 178.912 0.438 RESID 61 (K): CA 59.052 59.052 59.320 -0.268 RESID 61 (K): CB 32.241 32.241 32.193 0.049 RESID 61 (K): H 7.993 7.993 7.844 0.149 RESID 62 (E): N 119.421 119.421 119.061 0.360 RESID 62 (E): HA 4.052 4.052 4.050 0.002 RESID 62 (E): C 178.434 178.434 178.554 -0.120 RESID 62 (E): CA 58.578 58.578 58.803 -0.225 RESID 62 (E): CB 29.511 29.511 29.015 0.496 RESID 62 (E): H 8.011 8.011 7.809 0.202 RESID 63 (R): N 120.087 120.087 120.674 -0.587 RESID 63 (R): HA 4.063 4.063 3.952 0.111 RESID 63 (R): C 178.289 178.289 178.633 -0.344 RESID 63 (R): CA 58.729 58.729 59.307 -0.578 RESID 63 (R): CB 29.984 29.984 30.155 -0.171 RESID 63 (R): H 8.038 8.038 7.769 0.269 RESID 64 (N): N 117.835 117.835 117.489 0.346 RESID 64 (N): HA 4.526 4.526 4.488 0.038 RESID 64 (N): C 176.397 176.397 177.254 -0.857 RESID 64 (N): CA 54.675 54.675 55.867 -1.192 RESID 64 (N): CB 38.495 38.495 38.271 0.224 RESID 64 (N): H 8.176 8.176 7.837 0.339 RESID 65 (A): N 122.797 122.797 122.246 0.551 RESID 65 (A): HA 4.204 4.204 4.062 0.142 RESID 65 (A): C 178.776 178.776 179.254 -0.478 RESID 65 (A): CA 53.758 53.758 54.746 -0.988 RESID 65 (A): CB 18.769 18.769 18.735 0.034 RESID 65 (A): H 7.883 7.883 7.588 0.295 RESID 66 (R): N 118.042 118.042 116.348 1.694 RESID 66 (R): HA 4.213 4.213 4.118 0.095 RESID 66 (R): C 177.040 177.040 177.730 -0.690 RESID 66 (R): CA 57.070 57.070 58.276 -1.206 RESID 66 (R): CB 30.385 30.385 30.183 0.202 RESID 66 (R): H 7.855 7.855 8.153 -0.298 RESID 67 (R): N 120.431 120.431 118.664 1.767 RESID 67 (R): HA 4.214 4.214 4.466 -0.252 RESID 67 (R): C 176.547 176.547 176.688 -0.141 RESID 67 (R): CA 56.886 56.886 56.624 0.262 RESID 67 (R): CB 30.325 30.325 31.600 -1.275 RESID 67 (R): H 7.873 7.873 7.548 0.325 RESID 68 (K): N 121.690 121.690 123.058 -1.368 RESID 68 (K): HA 4.265 4.265 4.275 -0.010 RESID 68 (K): C 176.561 176.561 175.343 1.218 RESID 68 (K): CA 56.926 56.926 55.709 1.217 RESID 68 (K): CB 32.886 32.886 32.008 0.878 RESID 68 (K): H 8.040 8.040 8.004 0.036 RESID 69 (K): N 122.486 122.486 128.036 -5.550 RESID 69 (K): HA 4.269 4.269 4.276 -0.007 RESID 69 (K): C 176.383 176.383 175.879 0.504 RESID 69 (K): CA 56.500 56.500 56.445 0.055 RESID 69 (K): CB 33.100 33.100 31.915 1.185 RESID 69 (K): H 8.116 8.116 7.916 0.200 RESID 70 (K): N 123.589 123.589 126.152 -2.563 RESID 70 (K): HA 4.247 4.247 4.593 -0.346 RESID 70 (K): C 175.618 175.618 175.935 -0.317 RESID 70 (K): CA 56.693 56.693 55.585 1.108 RESID 70 (K): CB 33.089 33.089 33.841 -0.752 RESID 70 (K): H 8.247 8.247 8.130 0.117 N HA C CA CB H RESID 3 (E): -1.346 0.027 1.431 0.640 -0.109 0.097 RESID 4 (E): 2.103 0.033 0.715 0.682 0.244 -0.061 RESID 5 (E): 1.774 -0.048 0.511 0.847 2.574 -0.115 RESID 6 (M): -3.427 -0.651 0.145 2.534 0.694 0.070 RESID 7 (G): 0.726 ----- 1.330 0.078 ----- 0.490 RESID 8 (T): 2.847 -0.098 -0.092 0.891 -1.041 0.344 RESID 9 (A): -0.268 -0.182 0.570 0.521 -0.383 0.634 RESID 10 (K): -1.927 -0.094 0.673 1.648 -0.155 -0.117 RESID 11 (K): 2.623 -0.087 0.549 0.918 0.125 -0.070 RESID 12 (G): 1.093 ----- -1.468 1.862 ----- 0.888 RESID 13 (L): 1.745 -0.231 -0.243 0.799 0.881 0.195 RESID 14 (L): -0.158 0.004 0.953 0.156 -0.167 -0.588 RESID 15 (E): 0.193 0.171 -0.399 0.060 1.162 -0.048 RESID 16 (H): -2.497 0.460 0.094 -2.268 1.803 1.047 RESID 17 (G): 5.320 ----- -1.172 1.220 ----- -0.234 RESID 18 (R): -0.634 -1.006 0.037 -0.236 -0.499 -0.489 RESID 19 (N): -2.135 -0.047 0.097 -1.194 -0.141 -0.664 RESID 20 (W): -1.872 0.042 -0.084 -1.663 1.551 -0.597 RESID 21 (S): -1.140 0.047 0.189 0.087 -0.275 0.129 RESID 22 (A): 0.825 -0.191 0.310 -0.481 -1.128 -0.401 RESID 23 (I): 0.839 -0.202 -0.006 3.890 1.800 -0.179 RESID 24 (A): 0.567 -0.218 0.634 0.933 -0.038 0.629 RESID 25 (R): -0.372 -0.204 -0.305 0.352 -0.393 -0.407 RESID 26 (M): -2.773 -0.209 0.200 0.031 1.357 -0.344 RESID 27 (V): 4.578 -0.666 1.314 1.502 0.328 0.431 RESID 28 (G): 1.183 ----- 0.587 2.189 ----- 0.882 RESID 29 (S): -0.223 -0.092 0.016 -2.405 0.242 0.040 RESID 30 (K): 1.509 ----- ----- ----- ----- -1.184 RESID 31 (T): -5.187 -0.005 -0.118 -2.425 2.639 0.570 RESID 32 (V): -5.545 -0.195 0.466 2.213 -0.176 -0.022 RESID 33 (S): -0.626 -0.139 0.539 -0.127 -0.100 0.060 RESID 34 (Q): -0.268 0.130 1.903 0.156 1.047 -0.166 RESID 35 (C): 3.184 -0.087 -1.678 4.431 0.054 0.856 RESID 36 (K): -0.277 -1.287 -1.138 -0.473 -0.110 0.185 RESID 37 (N): -1.816 -0.142 -0.382 0.172 -0.254 -0.258 RESID 38 (F): -0.058 -0.465 -1.144 -0.563 0.082 -0.193 RESID 39 (Y): -4.008 0.136 ----- 0.046 0.187 0.032 RESID 48 (L): ----- -0.019 1.417 -0.467 -0.402 ----- RESID 49 (D): -0.122 0.353 1.510 -0.159 -1.948 0.174 RESID 50 (E): 2.403 -0.016 0.252 0.459 -0.480 0.279 RESID 51 (I): 0.039 0.103 ----- -0.643 -0.326 -0.295 RESID 52 (L): ----- 0.004 0.569 0.248 0.585 ----- RESID 53 (Q): 2.284 0.203 0.119 0.056 -0.443 0.321 RESID 54 (Q): 1.809 0.039 0.913 -0.008 -0.276 -0.410 RESID 55 (H): 0.455 0.204 -1.121 -0.042 -1.700 0.680 RESID 56 (K): 0.238 -0.240 0.224 -0.149 -0.369 0.049 RESID 57 (L): 2.976 -0.146 0.386 -0.144 0.491 0.095 RESID 58 (K): 0.830 0.047 -0.014 -0.175 0.099 -0.201 RESID 59 (M): -1.288 0.079 1.019 -1.144 -0.840 0.286 RESID 60 (E): 0.872 -0.030 -0.041 -0.326 0.164 -0.001 RESID 61 (K): 1.510 0.056 0.438 -0.268 0.049 0.149 RESID 62 (E): 0.360 0.002 -0.120 -0.225 0.496 0.202 RESID 63 (R): -0.587 0.111 -0.344 -0.578 -0.171 0.269 RESID 64 (N): 0.346 0.038 -0.857 -1.192 0.224 0.339 RESID 65 (A): 0.551 0.142 -0.478 -0.988 0.034 0.295 RESID 66 (R): 1.694 0.095 -0.690 -1.206 0.202 -0.298 RESID 67 (R): 1.767 -0.252 -0.141 0.262 -1.275 0.325 RESID 68 (K): -1.368 -0.010 1.218 1.217 0.878 0.036 RESID 69 (K): -5.550 -0.007 0.504 0.055 1.185 0.200 RESID 70 (K): -2.563 -0.346 -0.317 1.108 -0.752 0.117 DATA CS_STAT_INFO N RMS: 2.274 ppm Count: 59 Average Difference: 0.054 +/- 2.292 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 64 Average Difference: 0.092 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.773 ppm Count: 58 Average Difference: -0.170 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 60 Average Difference: -0.170 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 56 Average Difference: -0.143 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 59 Average Difference: -0.088 +/- 0.438 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.859 -4.987 RESID 2 (T): HA 4.639 4.639 4.448 0.191 RESID 2 (T): C 175.858 175.858 175.499 0.359 RESID 2 (T): CA 59.992 59.992 62.269 -2.277 RESID 2 (T): CB 71.359 71.359 70.070 1.289 RESID 2 (T): H 9.423 9.423 8.434 0.989 RESID 3 (E): N 121.694 121.694 123.624 -1.930 RESID 3 (E): HA 4.019 4.019 4.031 -0.012 RESID 3 (E): C 179.808 179.808 178.889 0.919 RESID 3 (E): CA 60.242 60.242 59.736 0.506 RESID 3 (E): CB 29.333 29.333 29.470 -0.137 RESID 3 (E): H 9.120 9.120 9.044 0.076 RESID 4 (E): N 120.617 120.617 118.980 1.637 RESID 4 (E): HA 4.102 4.102 4.076 0.026 RESID 4 (E): C 179.604 179.604 178.844 0.760 RESID 4 (E): CA 59.903 59.903 59.549 0.354 RESID 4 (E): CB 29.169 29.169 29.216 -0.047 RESID 4 (E): H 8.735 8.735 8.772 -0.037 RESID 5 (E): N 120.811 120.811 118.720 2.091 RESID 5 (E): HA 4.074 4.074 4.207 -0.133 RESID 5 (E): C 179.511 179.511 178.999 0.512 RESID 5 (E): CA 59.467 59.467 58.538 0.929 RESID 5 (E): CB 31.413 31.413 29.263 2.150 RESID 5 (E): H 7.887 7.887 7.843 0.044 RESID 6 (M): N 117.260 117.260 119.491 -2.231 RESID 6 (M): HA 3.665 3.665 4.225 -0.560 RESID 6 (M): C 178.480 178.480 179.021 -0.541 RESID 6 (M): CA 60.134 60.134 57.783 2.351 RESID 6 (M): CB 33.059 33.059 31.624 1.435 RESID 6 (M): H 8.607 8.607 8.862 -0.255 RESID 7 (G): N 106.564 106.564 106.398 0.166 RESID 7 (G): C 177.376 177.376 176.109 1.267 RESID 7 (G): CA 47.332 47.332 47.415 -0.083 RESID 7 (G): H 8.494 8.494 8.235 0.259 RESID 8 (T): N 121.127 121.127 118.332 2.795 RESID 8 (T): HA 3.956 3.956 4.073 -0.117 RESID 8 (T): C 175.895 175.895 176.128 -0.233 RESID 8 (T): CA 66.737 66.737 66.072 0.665 RESID 8 (T): CB 67.623 67.623 68.453 -0.830 RESID 8 (T): H 8.242 8.242 7.824 0.418 RESID 9 (A): N 125.226 125.226 124.776 0.450 RESID 9 (A): HA 3.879 3.879 4.059 -0.180 RESID 9 (A): C 179.361 179.361 179.005 0.356 RESID 9 (A): CA 55.744 55.744 55.097 0.647 RESID 9 (A): CB 17.689 17.689 17.869 -0.180 RESID 9 (A): H 8.605 8.605 8.134 0.471 RESID 10 (K): N 116.449 116.449 118.769 -2.320 RESID 10 (K): HA 3.894 3.894 4.083 -0.189 RESID 10 (K): C 179.264 179.264 178.567 0.697 RESID 10 (K): CA 61.254 61.254 59.207 2.047 RESID 10 (K): CB 32.192 32.192 32.325 -0.133 RESID 10 (K): H 8.149 8.149 8.251 -0.102 RESID 11 (K): N 121.248 121.248 118.479 2.769 RESID 11 (K): HA 4.027 4.027 4.116 -0.089 RESID 11 (K): C 179.168 179.168 178.628 0.540 RESID 11 (K): CA 59.611 59.611 58.481 1.130 RESID 11 (K): CB 32.109 32.109 31.977 0.132 RESID 11 (K): H 7.747 7.747 8.054 -0.307 RESID 12 (G): N 108.727 108.727 108.123 0.604 RESID 12 (G): C 174.800 174.800 176.076 -1.276 RESID 12 (G): CA 49.019 49.019 47.207 1.812 RESID 12 (G): H 8.838 8.838 7.889 0.949 RESID 13 (L): N 124.189 124.189 122.557 1.632 RESID 13 (L): HA 4.089 4.089 4.402 -0.313 RESID 13 (L): C 179.023 179.023 179.119 -0.096 RESID 13 (L): CA 57.479 57.479 56.854 0.625 RESID 13 (L): CB 42.555 42.555 41.959 0.596 RESID 13 (L): H 8.520 8.520 8.119 0.401 RESID 14 (L): N 119.512 119.512 118.807 0.705 RESID 14 (L): HA 3.958 3.958 3.755 0.203 RESID 14 (L): C 178.844 178.844 178.116 0.728 RESID 14 (L): CA 57.935 57.935 58.010 -0.075 RESID 14 (L): CB 41.665 41.665 41.762 -0.097 RESID 14 (L): H 7.322 7.322 7.858 -0.536 RESID 15 (E): N 117.254 117.254 116.095 1.159 RESID 15 (E): HA 4.002 4.002 3.694 0.308 RESID 15 (E): C 178.636 178.636 178.523 0.113 RESID 15 (E): CA 58.677 58.677 58.233 0.444 RESID 15 (E): CB 30.423 30.423 29.458 0.965 RESID 15 (E): H 7.940 7.940 7.539 0.401 RESID 16 (H): N 113.397 113.397 115.293 -1.896 RESID 16 (H): HA 4.766 4.766 4.573 0.193 RESID 16 (H): C 176.465 176.465 175.942 0.523 RESID 16 (H): CA 55.527 55.527 56.836 -1.309 RESID 16 (H): CB 32.394 32.394 30.512 1.881 RESID 16 (H): H 8.732 8.732 7.979 0.753 RESID 17 (G): N 112.392 112.392 108.003 4.389 RESID 17 (G): C 172.914 172.914 173.902 -0.988 RESID 17 (G): CA 45.731 45.731 44.562 1.169 RESID 17 (G): H 7.475 7.475 7.297 0.178 RESID 18 (R): N 121.605 121.605 119.608 1.997 RESID 18 (R): HA 2.685 2.685 3.825 -1.140 RESID 18 (R): C 174.673 174.673 174.627 0.046 RESID 18 (R): CA 54.676 54.676 54.897 -0.221 RESID 18 (R): CB 27.770 27.770 29.589 -1.819 RESID 18 (R): H 7.805 7.805 8.259 -0.454 RESID 19 (N): N 118.725 118.725 120.017 -1.292 RESID 19 (N): HA 4.460 4.460 4.351 0.109 RESID 19 (N): C 175.272 175.272 175.325 -0.053 RESID 19 (N): CA 50.354 50.354 52.231 -1.877 RESID 19 (N): CB 37.174 37.174 37.099 0.075 RESID 19 (N): H 6.939 6.939 7.127 -0.188 RESID 20 (W): N 123.054 123.054 126.195 -3.141 RESID 20 (W): HA 4.412 4.412 4.473 -0.061 RESID 20 (W): C 177.950 177.950 178.537 -0.587 RESID 20 (W): CA 58.802 58.802 58.971 -0.169 RESID 20 (W): CB 30.600 30.600 29.167 1.433 RESID 20 (W): H 7.064 7.064 8.005 -0.941 RESID 21 (S): N 112.959 112.959 114.799 -1.840 RESID 21 (S): HA 4.171 4.171 4.280 -0.109 RESID 21 (S): C 176.653 176.653 176.312 0.341 RESID 21 (S): CA 61.632 61.632 61.237 0.395 RESID 21 (S): CB 62.389 62.389 62.536 -0.147 RESID 21 (S): H 8.526 8.526 8.223 0.303 RESID 22 (A): N 124.572 124.572 124.273 0.299 RESID 22 (A): HA 3.809 3.809 4.110 -0.301 RESID 22 (A): C 180.307 180.307 179.931 0.376 RESID 22 (A): CA 54.336 54.336 54.819 -0.483 RESID 22 (A): CB 16.820 16.820 18.374 -1.554 RESID 22 (A): H 7.130 7.130 7.463 -0.333 RESID 23 (I): N 118.436 118.436 117.724 0.712 RESID 23 (I): HA 3.585 3.585 3.845 -0.260 RESID 23 (I): C 177.684 177.684 177.592 0.092 RESID 23 (I): CA 65.871 65.871 61.671 4.200 RESID 23 (I): CB 38.452 38.452 36.542 1.910 RESID 23 (I): H 7.750 7.750 7.754 -0.004 RESID 24 (A): N 122.987 122.987 122.679 0.308 RESID 24 (A): HA 3.920 3.920 4.034 -0.114 RESID 24 (A): C 180.335 180.335 179.214 1.121 RESID 24 (A): CA 56.102 56.102 55.441 0.661 RESID 24 (A): CB 18.334 18.334 18.497 -0.163 RESID 24 (A): H 8.730 8.730 8.114 0.616 RESID 25 (R): N 117.188 117.188 118.152 -0.964 RESID 25 (R): HA 4.022 4.022 4.136 -0.114 RESID 25 (R): C 178.559 178.559 178.066 0.493 RESID 25 (R): CA 59.066 59.066 58.668 0.398 RESID 25 (R): CB 29.954 29.954 30.172 -0.218 RESID 25 (R): H 7.511 7.511 7.568 -0.057 RESID 26 (M): N 117.388 117.388 119.030 -1.642 RESID 26 (M): HA 4.029 4.029 4.158 -0.129 RESID 26 (M): C 177.655 177.655 178.073 -0.418 RESID 26 (M): CA 58.926 58.926 59.106 -0.180 RESID 26 (M): CB 34.267 34.267 32.949 1.318 RESID 26 (M): H 7.399 7.399 7.463 -0.064 RESID 27 (V): N 119.232 119.232 113.628 5.604 RESID 27 (V): HA 3.581 3.581 4.210 -0.629 RESID 27 (V): C 178.991 178.991 177.518 1.473 RESID 27 (V): CA 65.759 65.759 64.142 1.617 RESID 27 (V): CB 32.405 32.405 32.438 -0.033 RESID 27 (V): H 8.526 8.526 8.251 0.275 RESID 28 (G): N 108.996 108.996 107.402 1.594 RESID 28 (G): C 175.739 175.739 174.993 0.746 RESID 28 (G): CA 47.250 47.250 45.609 1.641 RESID 28 (G): H 8.663 8.663 7.906 0.757 RESID 29 (S): N 112.827 112.827 113.118 -0.291 RESID 29 (S): HA 4.291 4.291 4.133 0.158 RESID 29 (S): C 173.701 173.701 173.739 -0.038 RESID 29 (S): CA 57.352 57.352 59.282 -1.930 RESID 29 (S): CB 62.198 62.198 61.550 0.648 RESID 29 (S): H 7.948 7.948 7.921 0.027 RESID 30 (K): N 119.562 119.562 120.156 -0.594 RESID 30 (K): H 6.655 6.655 7.691 -1.036 RESID 31 (T): N 111.264 111.264 116.066 -4.802 RESID 31 (T): HA 4.377 4.377 4.689 -0.312 RESID 31 (T): C 176.481 176.481 175.001 1.480 RESID 31 (T): CA 60.302 60.302 60.708 -0.406 RESID 31 (T): CB 72.012 72.012 71.415 0.597 RESID 31 (T): H 8.900 8.900 7.815 1.085 RESID 32 (V): N 121.079 121.079 124.833 -3.754 RESID 32 (V): HA 3.520 3.520 3.850 -0.330 RESID 32 (V): C 177.818 177.818 177.338 0.480 RESID 32 (V): CA 68.065 68.065 64.772 3.293 RESID 32 (V): CB 31.830 31.830 31.617 0.213 RESID 32 (V): H 8.697 8.697 8.733 -0.036 RESID 33 (S): N 113.769 113.769 115.095 -1.326 RESID 33 (S): HA 3.995 3.995 4.102 -0.107 RESID 33 (S): C 177.346 177.346 176.774 0.572 RESID 33 (S): CA 61.640 61.640 61.013 0.627 RESID 33 (S): CB 62.431 62.431 62.787 -0.356 RESID 33 (S): H 8.334 8.334 8.397 -0.063 RESID 34 (Q): N 120.084 120.084 121.430 -1.346 RESID 34 (Q): HA 4.303 4.303 4.175 0.128 RESID 34 (Q): C 180.343 180.343 177.891 2.452 RESID 34 (Q): CA 59.282 59.282 58.753 0.529 RESID 34 (Q): CB 29.562 29.562 28.361 1.201 RESID 34 (Q): H 7.781 7.781 7.760 0.021 RESID 35 (C): N 120.950 120.950 117.474 3.476 RESID 35 (C): HA 4.459 4.459 4.335 0.124 RESID 35 (C): C 175.170 175.170 176.612 -1.442 RESID 35 (C): CA 65.582 65.582 60.110 5.472 RESID 35 (C): CB 27.114 27.114 27.169 -0.055 RESID 35 (C): H 8.748 8.748 7.817 0.931 RESID 36 (K): N 120.488 120.488 120.168 0.320 RESID 36 (K): HA 2.225 2.225 3.052 -0.827 RESID 36 (K): C 177.848 177.848 178.157 -0.309 RESID 36 (K): CA 59.461 59.461 58.978 0.483 RESID 36 (K): CB 31.934 31.934 32.124 -0.190 RESID 36 (K): H 7.790 7.790 7.903 -0.113 RESID 37 (N): N 116.085 116.085 117.526 -1.441 RESID 37 (N): HA 4.424 4.424 3.063 1.361 RESID 37 (N): C 177.149 177.149 177.318 -0.169 RESID 37 (N): CA 56.086 56.086 54.684 1.402 RESID 37 (N): CB 38.469 38.469 37.863 0.606 RESID 37 (N): H 7.988 7.988 7.717 0.271 RESID 38 (F): N 121.512 121.512 122.277 -0.765 RESID 38 (F): HA 3.580 3.580 4.049 -0.469 RESID 38 (F): C 175.968 175.968 176.829 -0.861 RESID 38 (F): CA 60.657 60.657 60.605 0.052 RESID 38 (F): CB 38.861 38.861 38.937 -0.076 RESID 38 (F): H 8.117 8.117 7.578 0.539 RESID 39 (Y): N 114.465 114.465 119.238 -4.773 RESID 39 (Y): HA 3.667 3.667 4.160 -0.492 RESID 39 (Y): CA 61.848 61.848 59.873 1.975 RESID 39 (Y): CB 38.720 38.720 37.995 0.725 RESID 39 (Y): H 7.723 7.723 7.397 0.326 RESID 48 (L): HA 4.087 4.087 4.190 -0.103 RESID 48 (L): C 179.076 179.076 177.795 1.281 RESID 48 (L): CA 57.264 57.264 57.014 0.250 RESID 48 (L): CB 41.152 41.152 41.877 -0.725 RESID 49 (D): N 118.908 118.908 118.811 0.097 RESID 49 (D): HA 4.697 4.697 4.373 0.324 RESID 49 (D): C 179.483 179.483 177.843 1.640 RESID 49 (D): CA 57.486 57.486 57.894 -0.408 RESID 49 (D): CB 39.078 39.078 40.939 -1.861 RESID 49 (D): H 8.630 8.630 8.654 -0.024 RESID 50 (E): N 122.261 122.261 119.759 2.502 RESID 50 (E): HA 4.122 4.122 4.131 -0.009 RESID 50 (E): C 179.120 179.120 178.940 0.180 RESID 50 (E): CA 59.381 59.381 59.018 0.363 RESID 50 (E): CB 29.183 29.183 29.639 -0.456 RESID 50 (E): H 7.906 7.906 7.682 0.224 RESID 51 (I): N 120.582 120.582 120.765 -0.183 RESID 51 (I): HA 3.794 3.794 3.768 0.026 RESID 51 (I): CA 64.729 64.729 65.214 -0.485 RESID 51 (I): CB 37.463 37.463 37.854 -0.391 RESID 51 (I): H 7.296 7.296 7.521 -0.225 RESID 52 (L): HA 4.088 4.088 4.159 -0.071 RESID 52 (L): C 180.091 180.091 179.473 0.618 RESID 52 (L): CA 57.851 57.851 57.340 0.511 RESID 52 (L): CB 41.165 41.165 40.664 0.501 RESID 53 (Q): N 121.069 121.069 119.142 1.927 RESID 53 (Q): HA 4.180 4.180 4.066 0.114 RESID 53 (Q): C 178.551 178.551 178.380 0.171 RESID 53 (Q): CA 58.801 58.801 58.699 0.102 RESID 53 (Q): CB 27.751 27.751 28.198 -0.447 RESID 53 (Q): H 8.075 8.075 8.098 -0.023 RESID 54 (Q): N 119.983 119.983 118.580 1.403 RESID 54 (Q): HA 4.020 4.020 4.037 -0.017 RESID 54 (Q): C 179.376 179.376 178.509 0.867 RESID 54 (Q): CA 58.832 58.832 58.859 -0.027 RESID 54 (Q): CB 28.078 28.078 28.400 -0.322 RESID 54 (Q): H 7.900 7.900 8.314 -0.414 RESID 55 (H): N 120.410 120.410 119.355 1.055 RESID 55 (H): HA 4.314 4.314 4.193 0.121 RESID 55 (H): C 176.222 176.222 177.108 -0.886 RESID 55 (H): CA 60.002 60.002 59.407 0.595 RESID 55 (H): CB 28.163 28.163 30.091 -1.928 RESID 55 (H): H 8.637 8.637 7.893 0.744 RESID 56 (K): N 120.014 120.014 120.244 -0.230 RESID 56 (K): HA 3.765 3.765 3.925 -0.160 RESID 56 (K): C 179.024 179.024 178.848 0.176 RESID 56 (K): CA 59.646 59.646 59.588 0.058 RESID 56 (K): CB 32.195 32.195 32.510 -0.315 RESID 56 (K): H 7.944 7.944 7.824 0.120 RESID 57 (L): N 119.352 119.352 117.070 2.282 RESID 57 (L): HA 4.054 4.054 4.055 -0.001 RESID 57 (L): C 179.386 179.386 178.958 0.428 RESID 57 (L): CA 57.646 57.646 58.236 -0.590 RESID 57 (L): CB 41.779 41.779 41.260 0.519 RESID 57 (L): H 7.870 7.870 8.245 -0.375 RESID 58 (K): N 121.054 121.054 119.536 1.518 RESID 58 (K): HA 3.968 3.968 3.901 0.067 RESID 58 (K): C 178.872 178.872 178.751 0.121 RESID 58 (K): CA 59.306 59.306 59.417 -0.111 RESID 58 (K): CB 32.253 32.253 32.200 0.052 RESID 58 (K): H 7.943 7.943 7.683 0.260 RESID 59 (M): N 117.676 117.676 119.136 -1.460 RESID 59 (M): HA 4.164 4.164 4.146 0.018 RESID 59 (M): C 179.131 179.131 178.299 0.832 RESID 59 (M): CA 57.271 57.271 58.457 -1.186 RESID 59 (M): CB 31.676 31.676 32.395 -0.719 RESID 59 (M): H 7.910 7.910 7.619 0.291 RESID 60 (E): N 120.695 120.695 119.983 0.712 RESID 60 (E): HA 4.000 4.000 3.976 0.024 RESID 60 (E): C 178.407 178.407 178.377 0.030 RESID 60 (E): CA 59.278 59.278 59.909 -0.631 RESID 60 (E): CB 29.469 29.469 29.320 0.149 RESID 60 (E): H 8.005 8.005 8.391 -0.386 RESID 61 (K): N 119.944 119.944 118.125 1.819 RESID 61 (K): HA 4.074 4.074 4.054 0.020 RESID 61 (K): C 179.350 179.350 179.189 0.161 RESID 61 (K): CA 59.052 59.052 59.202 -0.150 RESID 61 (K): CB 32.241 32.241 32.321 -0.080 RESID 61 (K): H 7.993 7.993 7.684 0.309 RESID 62 (E): N 119.421 119.421 118.845 0.576 RESID 62 (E): HA 4.052 4.052 4.104 -0.052 RESID 62 (E): C 178.434 178.434 178.549 -0.115 RESID 62 (E): CA 58.578 58.578 58.725 -0.147 RESID 62 (E): CB 29.511 29.511 29.193 0.318 RESID 62 (E): H 8.011 8.011 8.253 -0.242 RESID 63 (R): N 120.087 120.087 121.143 -1.056 RESID 63 (R): HA 4.063 4.063 4.016 0.047 RESID 63 (R): C 178.289 178.289 178.544 -0.255 RESID 63 (R): CA 58.729 58.729 59.359 -0.630 RESID 63 (R): CB 29.984 29.984 30.152 -0.168 RESID 63 (R): H 8.038 8.038 7.810 0.228 RESID 64 (N): N 117.835 117.835 117.515 0.320 RESID 64 (N): HA 4.526 4.526 4.434 0.092 RESID 64 (N): C 176.397 176.397 176.727 -0.330 RESID 64 (N): CA 54.675 54.675 55.965 -1.290 RESID 64 (N): CB 38.495 38.495 38.324 0.171 RESID 64 (N): H 8.176 8.176 8.088 0.088 RESID 65 (A): N 122.797 122.797 122.306 0.491 RESID 65 (A): HA 4.204 4.204 4.092 0.112 RESID 65 (A): C 178.776 178.776 179.516 -0.740 RESID 65 (A): CA 53.758 53.758 54.627 -0.869 RESID 65 (A): CB 18.769 18.769 18.948 -0.179 RESID 65 (A): H 7.883 7.883 7.811 0.072 RESID 66 (R): N 118.042 118.042 116.833 1.209 RESID 66 (R): HA 4.213 4.213 4.199 0.014 RESID 66 (R): C 177.040 177.040 178.237 -1.197 RESID 66 (R): CA 57.070 57.070 58.349 -1.279 RESID 66 (R): CB 30.385 30.385 30.055 0.330 RESID 66 (R): H 7.855 7.855 7.767 0.088 RESID 67 (R): N 120.431 120.431 118.293 2.138 RESID 67 (R): HA 4.214 4.214 4.439 -0.225 RESID 67 (R): C 176.547 176.547 176.251 0.296 RESID 67 (R): CA 56.886 56.886 55.723 1.163 RESID 67 (R): CB 30.325 30.325 29.971 0.354 RESID 67 (R): H 7.873 7.873 7.843 0.030 RESID 68 (K): N 121.690 121.690 117.592 4.098 RESID 68 (K): HA 4.265 4.265 4.488 -0.223 RESID 68 (K): C 176.561 176.561 175.395 1.166 RESID 68 (K): CA 56.926 56.926 54.881 2.045 RESID 68 (K): CB 32.886 32.886 32.355 0.531 RESID 68 (K): H 8.040 8.040 7.557 0.483 RESID 69 (K): N 122.486 122.486 122.753 -0.267 RESID 69 (K): HA 4.269 4.269 4.200 0.069 RESID 69 (K): C 176.383 176.383 176.674 -0.291 RESID 69 (K): CA 56.500 56.500 56.377 0.123 RESID 69 (K): CB 33.100 33.100 30.776 2.324 RESID 69 (K): H 8.116 8.116 7.867 0.249 RESID 70 (K): N 123.589 123.589 125.141 -1.552 RESID 70 (K): HA 4.247 4.247 4.067 0.180 RESID 70 (K): C 175.618 175.618 175.433 0.185 RESID 70 (K): CA 56.693 56.693 57.185 -0.492 RESID 70 (K): CB 33.089 33.089 30.904 2.185 RESID 70 (K): H 8.247 8.247 8.368 -0.121 N HA C CA CB H RESID 3 (E): -1.930 -0.012 0.919 0.506 -0.137 0.076 RESID 4 (E): 1.637 0.026 0.760 0.354 -0.047 -0.037 RESID 5 (E): 2.091 -0.133 0.512 0.929 2.150 0.044 RESID 6 (M): -2.231 -0.560 -0.541 2.351 1.435 -0.255 RESID 7 (G): 0.166 ----- 1.267 -0.083 ----- 0.259 RESID 8 (T): 2.795 -0.117 -0.233 0.665 -0.830 0.418 RESID 9 (A): 0.450 -0.180 0.356 0.647 -0.180 0.471 RESID 10 (K): -2.320 -0.189 0.697 2.047 -0.133 -0.102 RESID 11 (K): 2.769 -0.089 0.540 1.130 0.132 -0.307 RESID 12 (G): 0.604 ----- -1.276 1.812 ----- 0.949 RESID 13 (L): 1.632 -0.313 -0.096 0.625 0.596 0.401 RESID 14 (L): 0.705 0.203 0.728 -0.075 -0.097 -0.536 RESID 15 (E): 1.159 0.308 0.113 0.444 0.965 0.401 RESID 16 (H): -1.896 0.193 0.523 -1.309 1.881 0.753 RESID 17 (G): 4.389 ----- -0.988 1.169 ----- 0.178 RESID 18 (R): 1.997 -1.140 0.046 -0.221 -1.819 -0.454 RESID 19 (N): -1.292 0.109 -0.053 -1.877 0.075 -0.188 RESID 20 (W): -3.141 -0.061 -0.587 -0.169 1.433 -0.941 RESID 21 (S): -1.840 -0.109 0.341 0.395 -0.147 0.303 RESID 22 (A): 0.299 -0.301 0.376 -0.483 -1.554 -0.333 RESID 23 (I): 0.712 -0.260 0.092 4.200 1.910 -0.004 RESID 24 (A): 0.308 -0.114 1.121 0.661 -0.163 0.616 RESID 25 (R): -0.964 -0.114 0.493 0.398 -0.218 -0.057 RESID 26 (M): -1.642 -0.129 -0.418 -0.180 1.318 -0.064 RESID 27 (V): 5.604 -0.629 1.473 1.617 -0.033 0.275 RESID 28 (G): 1.594 ----- 0.746 1.641 ----- 0.757 RESID 29 (S): -0.291 0.158 -0.038 -1.930 0.648 0.027 RESID 30 (K): -0.594 ----- ----- ----- ----- -1.036 RESID 31 (T): -4.802 -0.312 1.480 -0.406 0.597 1.085 RESID 32 (V): -3.754 -0.330 0.480 3.293 0.213 -0.036 RESID 33 (S): -1.326 -0.107 0.572 0.627 -0.356 -0.063 RESID 34 (Q): -1.346 0.128 2.452 0.529 1.201 0.021 RESID 35 (C): 3.476 0.124 -1.442 5.472 -0.055 0.931 RESID 36 (K): 0.320 -0.827 -0.309 0.483 -0.190 -0.113 RESID 37 (N): -1.441 1.361 -0.169 1.402 0.606 0.271 RESID 38 (F): -0.765 -0.469 -0.861 0.052 -0.076 0.539 RESID 39 (Y): -4.773 -0.492 ----- 1.975 0.725 0.326 RESID 48 (L): ----- -0.103 1.281 0.250 -0.725 ----- RESID 49 (D): 0.097 0.324 1.640 -0.408 -1.861 -0.024 RESID 50 (E): 2.502 -0.009 0.180 0.363 -0.456 0.224 RESID 51 (I): -0.183 0.026 ----- -0.485 -0.391 -0.225 RESID 52 (L): ----- -0.071 0.618 0.511 0.501 ----- RESID 53 (Q): 1.927 0.114 0.171 0.102 -0.447 -0.023 RESID 54 (Q): 1.403 -0.017 0.867 -0.027 -0.322 -0.414 RESID 55 (H): 1.055 0.121 -0.886 0.595 -1.928 0.744 RESID 56 (K): -0.230 -0.160 0.176 0.058 -0.315 0.120 RESID 57 (L): 2.282 -0.001 0.428 -0.590 0.519 -0.375 RESID 58 (K): 1.518 0.067 0.121 -0.111 0.052 0.260 RESID 59 (M): -1.460 0.018 0.832 -1.186 -0.719 0.291 RESID 60 (E): 0.712 0.024 0.030 -0.631 0.149 -0.386 RESID 61 (K): 1.819 0.020 0.161 -0.150 -0.080 0.309 RESID 62 (E): 0.576 -0.052 -0.115 -0.147 0.318 -0.242 RESID 63 (R): -1.056 0.047 -0.255 -0.630 -0.168 0.228 RESID 64 (N): 0.320 0.092 -0.330 -1.290 0.171 0.088 RESID 65 (A): 0.491 0.112 -0.740 -0.869 -0.179 0.072 RESID 66 (R): 1.209 0.014 -1.197 -1.279 0.330 0.088 RESID 67 (R): 2.138 -0.225 0.296 1.163 0.354 0.030 RESID 68 (K): 4.098 -0.223 1.166 2.045 0.531 0.483 RESID 69 (K): -0.267 0.069 -0.291 0.123 2.324 0.249 RESID 70 (K): -1.552 0.180 0.185 -0.492 2.185 -0.121 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 59 Average Difference: -0.149 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 64 Average Difference: 0.071 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.786 ppm Count: 58 Average Difference: -0.237 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 60 Average Difference: -0.389 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 56 Average Difference: -0.196 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 59 Average Difference: -0.118 +/- 0.430 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 118.715 -3.843 RESID 2 (T): HA 4.639 4.639 4.729 -0.090 RESID 2 (T): C 175.858 175.858 175.378 0.480 RESID 2 (T): CA 59.992 59.992 60.489 -0.497 RESID 2 (T): CB 71.359 71.359 71.133 0.226 RESID 2 (T): H 9.423 9.423 8.453 0.970 RESID 3 (E): N 121.694 121.694 123.028 -1.334 RESID 3 (E): HA 4.019 4.019 4.054 -0.035 RESID 3 (E): C 179.808 179.808 178.743 1.065 RESID 3 (E): CA 60.242 60.242 59.596 0.646 RESID 3 (E): CB 29.333 29.333 29.213 0.120 RESID 3 (E): H 9.120 9.120 8.913 0.207 RESID 4 (E): N 120.617 120.617 118.473 2.144 RESID 4 (E): HA 4.102 4.102 4.005 0.097 RESID 4 (E): C 179.604 179.604 178.789 0.815 RESID 4 (E): CA 59.903 59.903 59.299 0.604 RESID 4 (E): CB 29.169 29.169 28.950 0.220 RESID 4 (E): H 8.735 8.735 8.878 -0.143 RESID 5 (E): N 120.811 120.811 117.549 3.262 RESID 5 (E): HA 4.074 4.074 4.177 -0.103 RESID 5 (E): C 179.511 179.511 179.117 0.394 RESID 5 (E): CA 59.467 59.467 58.372 1.095 RESID 5 (E): CB 31.413 31.413 29.131 2.283 RESID 5 (E): H 7.887 7.887 7.741 0.146 RESID 6 (M): N 117.260 117.260 118.775 -1.515 RESID 6 (M): HA 3.665 3.665 4.375 -0.710 RESID 6 (M): C 178.480 178.480 178.896 -0.416 RESID 6 (M): CA 60.134 60.134 58.336 1.798 RESID 6 (M): CB 33.059 33.059 32.545 0.514 RESID 6 (M): H 8.607 8.607 8.655 -0.048 RESID 7 (G): N 106.564 106.564 107.619 -1.055 RESID 7 (G): C 177.376 177.376 175.397 1.979 RESID 7 (G): CA 47.332 47.332 47.193 0.139 RESID 7 (G): H 8.494 8.494 8.095 0.399 RESID 8 (T): N 121.127 121.127 118.650 2.477 RESID 8 (T): HA 3.956 3.956 3.973 -0.017 RESID 8 (T): C 175.895 175.895 176.069 -0.174 RESID 8 (T): CA 66.737 66.737 66.236 0.501 RESID 8 (T): CB 67.623 67.623 68.623 -1.000 RESID 8 (T): H 8.242 8.242 7.495 0.747 RESID 9 (A): N 125.226 125.226 124.607 0.619 RESID 9 (A): HA 3.879 3.879 3.989 -0.110 RESID 9 (A): C 179.361 179.361 178.942 0.419 RESID 9 (A): CA 55.744 55.744 55.410 0.334 RESID 9 (A): CB 17.689 17.689 18.013 -0.324 RESID 9 (A): H 8.605 8.605 8.031 0.574 RESID 10 (K): N 116.449 116.449 118.977 -2.528 RESID 10 (K): HA 3.894 3.894 4.080 -0.186 RESID 10 (K): C 179.264 179.264 178.775 0.489 RESID 10 (K): CA 61.254 61.254 59.105 2.149 RESID 10 (K): CB 32.192 32.192 32.416 -0.224 RESID 10 (K): H 8.149 8.149 7.879 0.270 RESID 11 (K): N 121.248 121.248 119.042 2.206 RESID 11 (K): HA 4.027 4.027 4.071 -0.044 RESID 11 (K): C 179.168 179.168 179.028 0.140 RESID 11 (K): CA 59.611 59.611 58.692 0.919 RESID 11 (K): CB 32.109 32.109 31.900 0.209 RESID 11 (K): H 7.747 7.747 8.010 -0.263 RESID 12 (G): N 108.727 108.727 107.180 1.547 RESID 12 (G): C 174.800 174.800 176.446 -1.646 RESID 12 (G): CA 49.019 49.019 47.145 1.875 RESID 12 (G): H 8.838 8.838 7.975 0.863 RESID 13 (L): N 124.189 124.189 122.697 1.492 RESID 13 (L): HA 4.089 4.089 4.380 -0.291 RESID 13 (L): C 179.023 179.023 179.135 -0.112 RESID 13 (L): CA 57.479 57.479 57.066 0.413 RESID 13 (L): CB 42.555 42.555 41.978 0.577 RESID 13 (L): H 8.520 8.520 8.005 0.515 RESID 14 (L): N 119.512 119.512 118.046 1.466 RESID 14 (L): HA 3.958 3.958 3.973 -0.015 RESID 14 (L): C 178.844 178.844 177.316 1.528 RESID 14 (L): CA 57.935 57.935 56.824 1.111 RESID 14 (L): CB 41.665 41.665 42.426 -0.761 RESID 14 (L): H 7.322 7.322 7.926 -0.604 RESID 15 (E): N 117.254 117.254 116.223 1.031 RESID 15 (E): HA 4.002 4.002 3.770 0.232 RESID 15 (E): C 178.636 178.636 178.153 0.483 RESID 15 (E): CA 58.677 58.677 58.135 0.542 RESID 15 (E): CB 30.423 30.423 30.142 0.281 RESID 15 (E): H 7.940 7.940 7.641 0.299 RESID 16 (H): N 113.397 113.397 114.737 -1.340 RESID 16 (H): HA 4.766 4.766 4.473 0.293 RESID 16 (H): C 176.465 176.465 176.470 -0.005 RESID 16 (H): CA 55.527 55.527 57.707 -2.180 RESID 16 (H): CB 32.394 32.394 31.634 0.760 RESID 16 (H): H 8.732 8.732 8.121 0.611 RESID 17 (G): N 112.392 112.392 105.910 6.482 RESID 17 (G): C 172.914 172.914 173.094 -0.180 RESID 17 (G): CA 45.731 45.731 44.598 1.133 RESID 17 (G): H 7.475 7.475 7.664 -0.189 RESID 18 (R): N 121.605 121.605 120.056 1.549 RESID 18 (R): HA 2.685 2.685 4.025 -1.340 RESID 18 (R): C 174.673 174.673 174.887 -0.214 RESID 18 (R): CA 54.676 54.676 55.440 -0.764 RESID 18 (R): CB 27.770 27.770 29.792 -2.022 RESID 18 (R): H 7.805 7.805 8.449 -0.644 RESID 19 (N): N 118.725 118.725 119.770 -1.045 RESID 19 (N): HA 4.460 4.460 4.350 0.110 RESID 19 (N): C 175.272 175.272 175.812 -0.540 RESID 19 (N): CA 50.354 50.354 53.019 -2.665 RESID 19 (N): CB 37.174 37.174 36.603 0.571 RESID 19 (N): H 6.939 6.939 7.774 -0.835 RESID 20 (W): N 123.054 123.054 126.828 -3.774 RESID 20 (W): HA 4.412 4.412 4.309 0.103 RESID 20 (W): C 177.950 177.950 178.668 -0.718 RESID 20 (W): CA 58.802 58.802 60.119 -1.317 RESID 20 (W): CB 30.600 30.600 28.862 1.738 RESID 20 (W): H 7.064 7.064 8.109 -1.045 RESID 21 (S): N 112.959 112.959 114.211 -1.252 RESID 21 (S): HA 4.171 4.171 4.134 0.037 RESID 21 (S): C 176.653 176.653 176.623 0.030 RESID 21 (S): CA 61.632 61.632 61.607 0.025 RESID 21 (S): CB 62.389 62.389 62.531 -0.142 RESID 21 (S): H 8.526 8.526 8.528 -0.002 RESID 22 (A): N 124.572 124.572 123.884 0.688 RESID 22 (A): HA 3.809 3.809 4.030 -0.221 RESID 22 (A): C 180.307 180.307 180.036 0.271 RESID 22 (A): CA 54.336 54.336 54.741 -0.405 RESID 22 (A): CB 16.820 16.820 17.997 -1.177 RESID 22 (A): H 7.130 7.130 7.563 -0.433 RESID 23 (I): N 118.436 118.436 117.611 0.825 RESID 23 (I): HA 3.585 3.585 3.846 -0.261 RESID 23 (I): C 177.684 177.684 177.763 -0.079 RESID 23 (I): CA 65.871 65.871 61.424 4.447 RESID 23 (I): CB 38.452 38.452 36.470 1.982 RESID 23 (I): H 7.750 7.750 7.688 0.062 RESID 24 (A): N 122.987 122.987 123.176 -0.189 RESID 24 (A): HA 3.920 3.920 4.120 -0.200 RESID 24 (A): C 180.335 180.335 180.132 0.203 RESID 24 (A): CA 56.102 56.102 55.454 0.648 RESID 24 (A): CB 18.334 18.334 18.429 -0.095 RESID 24 (A): H 8.730 8.730 8.399 0.331 RESID 25 (R): N 117.188 117.188 116.682 0.506 RESID 25 (R): HA 4.022 4.022 4.290 -0.268 RESID 25 (R): C 178.559 178.559 178.814 -0.255 RESID 25 (R): CA 59.066 59.066 58.453 0.613 RESID 25 (R): CB 29.954 29.954 30.252 -0.298 RESID 25 (R): H 7.511 7.511 8.184 -0.673 RESID 26 (M): N 117.388 117.388 120.058 -2.670 RESID 26 (M): HA 4.029 4.029 4.230 -0.201 RESID 26 (M): C 177.655 177.655 177.356 0.299 RESID 26 (M): CA 58.926 58.926 58.700 0.226 RESID 26 (M): CB 34.267 34.267 32.879 1.388 RESID 26 (M): H 7.399 7.399 7.556 -0.157 RESID 27 (V): N 119.232 119.232 114.722 4.510 RESID 27 (V): HA 3.581 3.581 4.221 -0.640 RESID 27 (V): C 178.991 178.991 177.364 1.627 RESID 27 (V): CA 65.759 65.759 64.586 1.173 RESID 27 (V): CB 32.405 32.405 31.643 0.762 RESID 27 (V): H 8.526 8.526 8.138 0.388 RESID 28 (G): N 108.996 108.996 107.545 1.451 RESID 28 (G): C 175.739 175.739 175.103 0.636 RESID 28 (G): CA 47.250 47.250 45.204 2.046 RESID 28 (G): H 8.663 8.663 7.867 0.796 RESID 29 (S): N 112.827 112.827 114.235 -1.408 RESID 29 (S): HA 4.291 4.291 4.150 0.141 RESID 29 (S): C 173.701 173.701 173.491 0.210 RESID 29 (S): CA 57.352 57.352 59.312 -1.960 RESID 29 (S): CB 62.198 62.198 61.922 0.276 RESID 29 (S): H 7.948 7.948 8.131 -0.183 RESID 30 (K): N 119.562 119.562 119.578 -0.016 RESID 30 (K): H 6.655 6.655 7.778 -1.123 RESID 31 (T): N 111.264 111.264 115.747 -4.483 RESID 31 (T): HA 4.377 4.377 4.240 0.137 RESID 31 (T): C 176.481 176.481 176.223 0.258 RESID 31 (T): CA 60.302 60.302 63.397 -3.095 RESID 31 (T): CB 72.012 72.012 69.181 2.830 RESID 31 (T): H 8.900 8.900 8.390 0.510 RESID 32 (V): N 121.079 121.079 125.407 -4.328 RESID 32 (V): HA 3.520 3.520 3.710 -0.190 RESID 32 (V): C 177.818 177.818 177.295 0.523 RESID 32 (V): CA 68.065 68.065 65.839 2.226 RESID 32 (V): CB 31.830 31.830 32.069 -0.239 RESID 32 (V): H 8.697 8.697 8.708 -0.011 RESID 33 (S): N 113.769 113.769 114.704 -0.935 RESID 33 (S): HA 3.995 3.995 4.119 -0.124 RESID 33 (S): C 177.346 177.346 176.546 0.800 RESID 33 (S): CA 61.640 61.640 61.611 0.029 RESID 33 (S): CB 62.431 62.431 62.324 0.107 RESID 33 (S): H 8.334 8.334 8.163 0.171 RESID 34 (Q): N 120.084 120.084 121.102 -1.018 RESID 34 (Q): HA 4.303 4.303 4.191 0.112 RESID 34 (Q): C 180.343 180.343 178.162 2.181 RESID 34 (Q): CA 59.282 59.282 59.301 -0.019 RESID 34 (Q): CB 29.562 29.562 28.376 1.186 RESID 34 (Q): H 7.781 7.781 7.962 -0.181 RESID 35 (C): N 120.950 120.950 117.348 3.602 RESID 35 (C): HA 4.459 4.459 4.439 0.020 RESID 35 (C): C 175.170 175.170 176.959 -1.789 RESID 35 (C): CA 65.582 65.582 60.628 4.954 RESID 35 (C): CB 27.114 27.114 27.250 -0.136 RESID 35 (C): H 8.748 8.748 8.170 0.578 RESID 36 (K): N 120.488 120.488 120.284 0.204 RESID 36 (K): HA 2.225 2.225 3.810 -1.585 RESID 36 (K): C 177.848 177.848 178.177 -0.329 RESID 36 (K): CA 59.461 59.461 59.292 0.169 RESID 36 (K): CB 31.934 31.934 32.097 -0.163 RESID 36 (K): H 7.790 7.790 7.606 0.184 RESID 37 (N): N 116.085 116.085 116.678 -0.593 RESID 37 (N): HA 4.424 4.424 4.846 -0.422 RESID 37 (N): C 177.149 177.149 177.461 -0.312 RESID 37 (N): CA 56.086 56.086 55.532 0.554 RESID 37 (N): CB 38.469 38.469 38.802 -0.333 RESID 37 (N): H 7.988 7.988 8.179 -0.191 RESID 38 (F): N 121.512 121.512 120.912 0.600 RESID 38 (F): HA 3.580 3.580 4.091 -0.511 RESID 38 (F): C 175.968 175.968 177.186 -1.218 RESID 38 (F): CA 60.657 60.657 60.015 0.642 RESID 38 (F): CB 38.861 38.861 38.967 -0.106 RESID 38 (F): H 8.117 8.117 7.785 0.332 RESID 39 (Y): N 114.465 114.465 119.815 -5.350 RESID 39 (Y): HA 3.667 3.667 3.983 -0.316 RESID 39 (Y): CA 61.848 61.848 60.945 0.903 RESID 39 (Y): CB 38.720 38.720 38.053 0.667 RESID 39 (Y): H 7.723 7.723 7.600 0.123 RESID 48 (L): HA 4.087 4.087 4.086 0.001 RESID 48 (L): C 179.076 179.076 176.894 2.182 RESID 48 (L): CA 57.264 57.264 58.121 -0.857 RESID 48 (L): CB 41.152 41.152 41.846 -0.694 RESID 49 (D): N 118.908 118.908 117.203 1.705 RESID 49 (D): HA 4.697 4.697 4.267 0.430 RESID 49 (D): C 179.483 179.483 177.947 1.536 RESID 49 (D): CA 57.486 57.486 57.249 0.237 RESID 49 (D): CB 39.078 39.078 39.893 -0.815 RESID 49 (D): H 8.630 8.630 8.687 -0.057 RESID 50 (E): N 122.261 122.261 120.448 1.813 RESID 50 (E): HA 4.122 4.122 4.125 -0.003 RESID 50 (E): C 179.120 179.120 178.571 0.549 RESID 50 (E): CA 59.381 59.381 58.751 0.630 RESID 50 (E): CB 29.183 29.183 29.235 -0.052 RESID 50 (E): H 7.906 7.906 8.342 -0.436 RESID 51 (I): N 120.582 120.582 120.078 0.504 RESID 51 (I): HA 3.794 3.794 3.741 0.053 RESID 51 (I): CA 64.729 64.729 65.173 -0.444 RESID 51 (I): CB 37.463 37.463 37.870 -0.407 RESID 51 (I): H 7.296 7.296 7.386 -0.090 RESID 52 (L): HA 4.088 4.088 4.251 -0.163 RESID 52 (L): C 180.091 180.091 179.556 0.535 RESID 52 (L): CA 57.851 57.851 57.198 0.653 RESID 52 (L): CB 41.165 41.165 40.869 0.296 RESID 53 (Q): N 121.069 121.069 119.121 1.948 RESID 53 (Q): HA 4.180 4.180 3.995 0.185 RESID 53 (Q): C 178.551 178.551 178.366 0.185 RESID 53 (Q): CA 58.801 58.801 58.800 0.000 RESID 53 (Q): CB 27.751 27.751 28.229 -0.478 RESID 53 (Q): H 8.075 8.075 7.884 0.191 RESID 54 (Q): N 119.983 119.983 118.115 1.868 RESID 54 (Q): HA 4.020 4.020 4.031 -0.011 RESID 54 (Q): C 179.376 179.376 178.371 1.005 RESID 54 (Q): CA 58.832 58.832 58.734 0.098 RESID 54 (Q): CB 28.078 28.078 28.329 -0.251 RESID 54 (Q): H 7.900 7.900 7.868 0.032 RESID 55 (H): N 120.410 120.410 119.863 0.547 RESID 55 (H): HA 4.314 4.314 4.101 0.212 RESID 55 (H): C 176.222 176.222 177.036 -0.814 RESID 55 (H): CA 60.002 60.002 59.517 0.485 RESID 55 (H): CB 28.163 28.163 29.985 -1.822 RESID 55 (H): H 8.637 8.637 7.831 0.806 RESID 56 (K): N 120.014 120.014 120.022 -0.008 RESID 56 (K): HA 3.765 3.765 3.839 -0.074 RESID 56 (K): C 179.024 179.024 178.967 0.057 RESID 56 (K): CA 59.646 59.646 59.665 -0.019 RESID 56 (K): CB 32.195 32.195 32.452 -0.257 RESID 56 (K): H 7.944 7.944 7.917 0.027 RESID 57 (L): N 119.352 119.352 116.046 3.306 RESID 57 (L): HA 4.054 4.054 4.192 -0.138 RESID 57 (L): C 179.386 179.386 178.943 0.443 RESID 57 (L): CA 57.646 57.646 57.826 -0.180 RESID 57 (L): CB 41.779 41.779 41.272 0.507 RESID 57 (L): H 7.870 7.870 7.878 -0.008 RESID 58 (K): N 121.054 121.054 120.197 0.857 RESID 58 (K): HA 3.968 3.968 3.941 0.027 RESID 58 (K): C 178.872 178.872 178.991 -0.119 RESID 58 (K): CA 59.306 59.306 59.485 -0.179 RESID 58 (K): CB 32.253 32.253 32.216 0.037 RESID 58 (K): H 7.943 7.943 7.797 0.146 RESID 59 (M): N 117.676 117.676 118.871 -1.195 RESID 59 (M): HA 4.164 4.164 4.121 0.043 RESID 59 (M): C 179.131 179.131 178.010 1.121 RESID 59 (M): CA 57.271 57.271 58.592 -1.321 RESID 59 (M): CB 31.676 31.676 32.569 -0.893 RESID 59 (M): H 7.910 7.910 7.958 -0.048 RESID 60 (E): N 120.695 120.695 119.314 1.381 RESID 60 (E): HA 4.000 4.000 4.050 -0.050 RESID 60 (E): C 178.407 178.407 178.669 -0.262 RESID 60 (E): CA 59.278 59.278 59.416 -0.138 RESID 60 (E): CB 29.469 29.469 29.511 -0.042 RESID 60 (E): H 8.005 8.005 7.870 0.135 RESID 61 (K): N 119.944 119.944 117.910 2.034 RESID 61 (K): HA 4.074 4.074 4.026 0.048 RESID 61 (K): C 179.350 179.350 179.023 0.327 RESID 61 (K): CA 59.052 59.052 59.313 -0.261 RESID 61 (K): CB 32.241 32.241 32.178 0.063 RESID 61 (K): H 7.993 7.993 7.688 0.305 RESID 62 (E): N 119.421 119.421 118.426 0.995 RESID 62 (E): HA 4.052 4.052 4.138 -0.086 RESID 62 (E): C 178.434 178.434 178.582 -0.148 RESID 62 (E): CA 58.578 58.578 58.444 0.134 RESID 62 (E): CB 29.511 29.511 29.195 0.316 RESID 62 (E): H 8.011 8.011 7.762 0.249 RESID 63 (R): N 120.087 120.087 121.135 -1.048 RESID 63 (R): HA 4.063 4.063 4.039 0.024 RESID 63 (R): C 178.289 178.289 178.259 0.030 RESID 63 (R): CA 58.729 58.729 58.894 -0.165 RESID 63 (R): CB 29.984 29.984 29.854 0.130 RESID 63 (R): H 8.038 8.038 7.677 0.361 RESID 64 (N): N 117.835 117.835 117.388 0.447 RESID 64 (N): HA 4.526 4.526 4.464 0.062 RESID 64 (N): C 176.397 176.397 177.657 -1.260 RESID 64 (N): CA 54.675 54.675 56.105 -1.430 RESID 64 (N): CB 38.495 38.495 38.255 0.240 RESID 64 (N): H 8.176 8.176 7.941 0.235 RESID 65 (A): N 122.797 122.797 122.337 0.460 RESID 65 (A): HA 4.204 4.204 4.178 0.026 RESID 65 (A): C 178.776 178.776 179.199 -0.423 RESID 65 (A): CA 53.758 53.758 54.649 -0.891 RESID 65 (A): CB 18.769 18.769 18.831 -0.062 RESID 65 (A): H 7.883 7.883 7.564 0.319 RESID 66 (R): N 118.042 118.042 114.454 3.588 RESID 66 (R): HA 4.213 4.213 4.214 -0.001 RESID 66 (R): C 177.040 177.040 176.321 0.719 RESID 66 (R): CA 57.070 57.070 57.530 -0.460 RESID 66 (R): CB 30.385 30.385 30.410 -0.025 RESID 66 (R): H 7.855 7.855 8.003 -0.148 RESID 67 (R): N 120.431 120.431 118.195 2.236 RESID 67 (R): HA 4.214 4.214 4.436 -0.222 RESID 67 (R): C 176.547 176.547 175.165 1.382 RESID 67 (R): CA 56.886 56.886 54.853 2.033 RESID 67 (R): CB 30.325 30.325 29.813 0.512 RESID 67 (R): H 7.873 7.873 7.399 0.473 RESID 68 (K): N 121.690 121.690 120.216 1.474 RESID 68 (K): HA 4.265 4.265 4.522 -0.257 RESID 68 (K): C 176.561 176.561 176.149 0.412 RESID 68 (K): CA 56.926 56.926 55.810 1.116 RESID 68 (K): CB 32.886 32.886 32.788 0.097 RESID 68 (K): H 8.040 8.040 7.404 0.636 RESID 69 (K): N 122.486 122.486 123.906 -1.420 RESID 69 (K): HA 4.269 4.269 4.485 -0.216 RESID 69 (K): C 176.383 176.383 176.367 0.016 RESID 69 (K): CA 56.500 56.500 55.392 1.108 RESID 69 (K): CB 33.100 33.100 32.031 1.069 RESID 69 (K): H 8.116 8.116 8.520 -0.404 RESID 70 (K): N 123.589 123.589 121.599 1.990 RESID 70 (K): HA 4.247 4.247 4.232 0.015 RESID 70 (K): C 175.618 175.618 176.705 -1.087 RESID 70 (K): CA 56.693 56.693 56.190 0.503 RESID 70 (K): CB 33.089 33.089 30.951 2.138 RESID 70 (K): H 8.247 8.247 7.966 0.281 N HA C CA CB H RESID 3 (E): -1.334 -0.035 1.065 0.646 0.120 0.207 RESID 4 (E): 2.144 0.097 0.815 0.604 0.220 -0.143 RESID 5 (E): 3.262 -0.103 0.394 1.095 2.283 0.146 RESID 6 (M): -1.515 -0.710 -0.416 1.798 0.514 -0.048 RESID 7 (G): -1.055 ----- 1.979 0.139 ----- 0.399 RESID 8 (T): 2.477 -0.017 -0.174 0.501 -1.000 0.747 RESID 9 (A): 0.619 -0.110 0.419 0.334 -0.324 0.574 RESID 10 (K): -2.528 -0.186 0.489 2.149 -0.224 0.270 RESID 11 (K): 2.206 -0.044 0.140 0.919 0.209 -0.263 RESID 12 (G): 1.547 ----- -1.646 1.875 ----- 0.863 RESID 13 (L): 1.492 -0.291 -0.112 0.413 0.577 0.515 RESID 14 (L): 1.466 -0.015 1.528 1.111 -0.761 -0.604 RESID 15 (E): 1.031 0.232 0.483 0.542 0.281 0.299 RESID 16 (H): -1.340 0.293 -0.005 -2.180 0.760 0.611 RESID 17 (G): 6.482 ----- -0.180 1.133 ----- -0.189 RESID 18 (R): 1.549 -1.340 -0.214 -0.764 -2.022 -0.644 RESID 19 (N): -1.045 0.110 -0.540 -2.665 0.571 -0.835 RESID 20 (W): -3.774 0.103 -0.718 -1.317 1.738 -1.045 RESID 21 (S): -1.252 0.037 0.030 0.025 -0.142 -0.002 RESID 22 (A): 0.688 -0.221 0.271 -0.405 -1.177 -0.433 RESID 23 (I): 0.825 -0.261 -0.079 4.447 1.982 0.062 RESID 24 (A): -0.189 -0.200 0.203 0.648 -0.095 0.331 RESID 25 (R): 0.506 -0.268 -0.255 0.613 -0.298 -0.673 RESID 26 (M): -2.670 -0.201 0.299 0.226 1.388 -0.157 RESID 27 (V): 4.510 -0.640 1.627 1.173 0.762 0.388 RESID 28 (G): 1.451 ----- 0.636 2.046 ----- 0.796 RESID 29 (S): -1.408 0.141 0.210 -1.960 0.276 -0.183 RESID 30 (K): -0.016 ----- ----- ----- ----- -1.123 RESID 31 (T): -4.483 0.137 0.258 -3.095 2.830 0.510 RESID 32 (V): -4.328 -0.190 0.523 2.226 -0.239 -0.011 RESID 33 (S): -0.935 -0.124 0.800 0.029 0.107 0.171 RESID 34 (Q): -1.018 0.112 2.181 -0.019 1.186 -0.181 RESID 35 (C): 3.602 0.020 -1.789 4.954 -0.136 0.578 RESID 36 (K): 0.204 -1.585 -0.329 0.169 -0.163 0.184 RESID 37 (N): -0.593 -0.422 -0.312 0.554 -0.333 -0.191 RESID 38 (F): 0.600 -0.511 -1.218 0.642 -0.106 0.332 RESID 39 (Y): -5.350 -0.316 ----- 0.903 0.667 0.123 RESID 48 (L): ----- 0.001 2.182 -0.857 -0.694 ----- RESID 49 (D): 1.705 0.430 1.536 0.237 -0.815 -0.057 RESID 50 (E): 1.813 -0.003 0.549 0.630 -0.052 -0.436 RESID 51 (I): 0.504 0.053 ----- -0.444 -0.407 -0.090 RESID 52 (L): ----- -0.163 0.535 0.653 0.296 ----- RESID 53 (Q): 1.948 0.185 0.185 0.000 -0.478 0.191 RESID 54 (Q): 1.868 -0.011 1.005 0.098 -0.251 0.032 RESID 55 (H): 0.547 0.212 -0.814 0.485 -1.822 0.806 RESID 56 (K): -0.008 -0.074 0.057 -0.019 -0.257 0.027 RESID 57 (L): 3.306 -0.138 0.443 -0.180 0.507 -0.008 RESID 58 (K): 0.857 0.027 -0.119 -0.179 0.037 0.146 RESID 59 (M): -1.195 0.043 1.121 -1.321 -0.893 -0.048 RESID 60 (E): 1.381 -0.050 -0.262 -0.138 -0.042 0.135 RESID 61 (K): 2.034 0.048 0.327 -0.261 0.063 0.305 RESID 62 (E): 0.995 -0.086 -0.148 0.134 0.316 0.249 RESID 63 (R): -1.048 0.024 0.030 -0.165 0.130 0.361 RESID 64 (N): 0.447 0.062 -1.260 -1.430 0.240 0.235 RESID 65 (A): 0.460 0.026 -0.423 -0.891 -0.062 0.319 RESID 66 (R): 3.588 -0.001 0.719 -0.460 -0.025 -0.148 RESID 67 (R): 2.236 -0.222 1.382 2.033 0.512 0.473 RESID 68 (K): 1.474 -0.257 0.412 1.116 0.097 0.636 RESID 69 (K): -1.420 -0.216 0.016 1.108 1.069 -0.404 RESID 70 (K): 1.990 0.015 -1.087 0.503 2.138 0.281 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 59 Average Difference: -0.364 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 64 Average Difference: 0.125 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 58 Average Difference: -0.228 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 60 Average Difference: -0.328 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 56 Average Difference: -0.166 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 59 Average Difference: -0.091 +/- 0.451 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.463 -4.591 RESID 2 (T): HA 4.639 4.639 4.444 0.195 RESID 2 (T): C 175.858 175.858 175.352 0.506 RESID 2 (T): CA 59.992 59.992 61.470 -1.478 RESID 2 (T): CB 71.359 71.359 70.001 1.358 RESID 2 (T): H 9.423 9.423 8.377 1.046 RESID 3 (E): N 121.694 121.694 121.394 0.300 RESID 3 (E): HA 4.019 4.019 3.985 0.034 RESID 3 (E): C 179.808 179.808 178.688 1.120 RESID 3 (E): CA 60.242 60.242 59.687 0.555 RESID 3 (E): CB 29.333 29.333 29.304 0.029 RESID 3 (E): H 9.120 9.120 8.952 0.168 RESID 4 (E): N 120.617 120.617 118.814 1.803 RESID 4 (E): HA 4.102 4.102 4.100 0.002 RESID 4 (E): C 179.604 179.604 178.520 1.084 RESID 4 (E): CA 59.903 59.903 59.508 0.395 RESID 4 (E): CB 29.169 29.169 28.947 0.222 RESID 4 (E): H 8.735 8.735 8.742 -0.007 RESID 5 (E): N 120.811 120.811 118.934 1.877 RESID 5 (E): HA 4.074 4.074 4.209 -0.135 RESID 5 (E): C 179.511 179.511 178.912 0.599 RESID 5 (E): CA 59.467 59.467 57.991 1.476 RESID 5 (E): CB 31.413 31.413 29.157 2.256 RESID 5 (E): H 7.887 7.887 7.807 0.080 RESID 6 (M): N 117.260 117.260 121.252 -3.992 RESID 6 (M): HA 3.665 3.665 4.423 -0.758 RESID 6 (M): C 178.480 178.480 178.478 0.002 RESID 6 (M): CA 60.134 60.134 58.147 1.987 RESID 6 (M): CB 33.059 33.059 32.414 0.645 RESID 6 (M): H 8.607 8.607 8.565 0.042 RESID 7 (G): N 106.564 106.564 104.819 1.745 RESID 7 (G): C 177.376 177.376 175.809 1.567 RESID 7 (G): CA 47.332 47.332 46.950 0.382 RESID 7 (G): H 8.494 8.494 8.021 0.473 RESID 8 (T): N 121.127 121.127 119.308 1.819 RESID 8 (T): HA 3.956 3.956 4.028 -0.072 RESID 8 (T): C 175.895 175.895 176.227 -0.332 RESID 8 (T): CA 66.737 66.737 66.153 0.585 RESID 8 (T): CB 67.623 67.623 68.785 -1.162 RESID 8 (T): H 8.242 8.242 7.764 0.478 RESID 9 (A): N 125.226 125.226 123.856 1.370 RESID 9 (A): HA 3.879 3.879 4.009 -0.130 RESID 9 (A): C 179.361 179.361 178.801 0.560 RESID 9 (A): CA 55.744 55.744 54.723 1.021 RESID 9 (A): CB 17.689 17.689 17.779 -0.090 RESID 9 (A): H 8.605 8.605 8.080 0.525 RESID 10 (K): N 116.449 116.449 119.667 -3.218 RESID 10 (K): HA 3.894 3.894 4.071 -0.177 RESID 10 (K): C 179.264 179.264 178.684 0.580 RESID 10 (K): CA 61.254 61.254 59.257 1.997 RESID 10 (K): CB 32.192 32.192 32.328 -0.135 RESID 10 (K): H 8.149 8.149 7.858 0.291 RESID 11 (K): N 121.248 121.248 118.791 2.457 RESID 11 (K): HA 4.027 4.027 4.067 -0.040 RESID 11 (K): C 179.168 179.168 178.842 0.326 RESID 11 (K): CA 59.611 59.611 58.845 0.766 RESID 11 (K): CB 32.109 32.109 32.018 0.091 RESID 11 (K): H 7.747 7.747 7.899 -0.151 RESID 12 (G): N 108.727 108.727 107.568 1.159 RESID 12 (G): C 174.800 174.800 176.072 -1.272 RESID 12 (G): CA 49.019 49.019 47.095 1.924 RESID 12 (G): H 8.838 8.838 7.814 1.024 RESID 13 (L): N 124.189 124.189 122.146 2.043 RESID 13 (L): HA 4.089 4.089 3.874 0.215 RESID 13 (L): C 179.023 179.023 179.154 -0.131 RESID 13 (L): CA 57.479 57.479 57.222 0.257 RESID 13 (L): CB 42.555 42.555 41.710 0.845 RESID 13 (L): H 8.520 8.520 7.960 0.560 RESID 14 (L): N 119.512 119.512 120.110 -0.598 RESID 14 (L): HA 3.958 3.958 3.724 0.234 RESID 14 (L): C 178.844 178.844 178.334 0.510 RESID 14 (L): CA 57.935 57.935 57.652 0.283 RESID 14 (L): CB 41.665 41.665 41.922 -0.257 RESID 14 (L): H 7.322 7.322 7.723 -0.401 RESID 15 (E): N 117.254 117.254 117.924 -0.670 RESID 15 (E): HA 4.002 4.002 3.745 0.257 RESID 15 (E): C 178.636 178.636 178.932 -0.296 RESID 15 (E): CA 58.677 58.677 58.640 0.037 RESID 15 (E): CB 30.423 30.423 29.471 0.952 RESID 15 (E): H 7.940 7.940 7.635 0.305 RESID 16 (H): N 113.397 113.397 114.985 -1.588 RESID 16 (H): HA 4.766 4.766 4.323 0.443 RESID 16 (H): C 176.465 176.465 175.961 0.504 RESID 16 (H): CA 55.527 55.527 57.215 -1.688 RESID 16 (H): CB 32.394 32.394 30.019 2.375 RESID 16 (H): H 8.732 8.732 8.080 0.652 RESID 17 (G): N 112.392 112.392 107.423 4.969 RESID 17 (G): C 172.914 172.914 174.072 -1.158 RESID 17 (G): CA 45.731 45.731 44.822 0.909 RESID 17 (G): H 7.475 7.475 7.641 -0.166 RESID 18 (R): N 121.605 121.605 117.657 3.948 RESID 18 (R): HA 2.685 2.685 3.237 -0.552 RESID 18 (R): C 174.673 174.673 174.649 0.024 RESID 18 (R): CA 54.676 54.676 57.222 -2.546 RESID 18 (R): CB 27.770 27.770 29.288 -1.518 RESID 18 (R): H 7.805 7.805 7.814 -0.009 RESID 19 (N): N 118.725 118.725 117.719 1.006 RESID 19 (N): HA 4.460 4.460 4.621 -0.161 RESID 19 (N): C 175.272 175.272 175.994 -0.722 RESID 19 (N): CA 50.354 50.354 53.460 -3.106 RESID 19 (N): CB 37.174 37.174 37.439 -0.265 RESID 19 (N): H 6.939 6.939 8.174 -1.235 RESID 20 (W): N 123.054 123.054 124.414 -1.360 RESID 20 (W): HA 4.412 4.412 4.324 0.088 RESID 20 (W): C 177.950 177.950 178.292 -0.342 RESID 20 (W): CA 58.802 58.802 60.445 -1.643 RESID 20 (W): CB 30.600 30.600 28.970 1.630 RESID 20 (W): H 7.064 7.064 7.960 -0.896 RESID 21 (S): N 112.959 112.959 114.636 -1.677 RESID 21 (S): HA 4.171 4.171 4.114 0.057 RESID 21 (S): C 176.653 176.653 176.280 0.373 RESID 21 (S): CA 61.632 61.632 61.626 0.006 RESID 21 (S): CB 62.389 62.389 62.571 -0.182 RESID 21 (S): H 8.526 8.526 8.378 0.148 RESID 22 (A): N 124.572 124.572 124.114 0.458 RESID 22 (A): HA 3.809 3.809 4.035 -0.226 RESID 22 (A): C 180.307 180.307 179.971 0.336 RESID 22 (A): CA 54.336 54.336 54.804 -0.468 RESID 22 (A): CB 16.820 16.820 17.987 -1.167 RESID 22 (A): H 7.130 7.130 7.712 -0.582 RESID 23 (I): N 118.436 118.436 118.001 0.435 RESID 23 (I): HA 3.585 3.585 3.668 -0.083 RESID 23 (I): C 177.684 177.684 177.705 -0.021 RESID 23 (I): CA 65.871 65.871 61.614 4.256 RESID 23 (I): CB 38.452 38.452 36.480 1.972 RESID 23 (I): H 7.750 7.750 7.531 0.219 RESID 24 (A): N 122.987 122.987 123.053 -0.066 RESID 24 (A): HA 3.920 3.920 3.995 -0.075 RESID 24 (A): C 180.335 180.335 179.678 0.657 RESID 24 (A): CA 56.102 56.102 55.380 0.722 RESID 24 (A): CB 18.334 18.334 18.394 -0.060 RESID 24 (A): H 8.730 8.730 8.447 0.283 RESID 25 (R): N 117.188 117.188 117.233 -0.045 RESID 25 (R): HA 4.022 4.022 4.184 -0.162 RESID 25 (R): C 178.559 178.559 178.855 -0.296 RESID 25 (R): CA 59.066 59.066 58.881 0.185 RESID 25 (R): CB 29.954 29.954 30.410 -0.456 RESID 25 (R): H 7.511 7.511 7.837 -0.326 RESID 26 (M): N 117.388 117.388 119.941 -2.553 RESID 26 (M): HA 4.029 4.029 4.218 -0.189 RESID 26 (M): C 177.655 177.655 177.558 0.097 RESID 26 (M): CA 58.926 58.926 58.799 0.127 RESID 26 (M): CB 34.267 34.267 32.937 1.330 RESID 26 (M): H 7.399 7.399 7.732 -0.333 RESID 27 (V): N 119.232 119.232 114.787 4.445 RESID 27 (V): HA 3.581 3.581 4.285 -0.704 RESID 27 (V): C 178.991 178.991 177.542 1.449 RESID 27 (V): CA 65.759 65.759 64.116 1.643 RESID 27 (V): CB 32.405 32.405 32.043 0.362 RESID 27 (V): H 8.526 8.526 8.086 0.440 RESID 28 (G): N 108.996 108.996 108.139 0.857 RESID 28 (G): C 175.739 175.739 175.206 0.533 RESID 28 (G): CA 47.250 47.250 45.399 1.851 RESID 28 (G): H 8.663 8.663 7.780 0.883 RESID 29 (S): N 112.827 112.827 113.768 -0.941 RESID 29 (S): HA 4.291 4.291 4.239 0.052 RESID 29 (S): C 173.701 173.701 173.745 -0.044 RESID 29 (S): CA 57.352 57.352 59.340 -1.988 RESID 29 (S): CB 62.198 62.198 62.062 0.136 RESID 29 (S): H 7.948 7.948 7.842 0.106 RESID 30 (K): N 119.562 119.562 119.294 0.268 RESID 30 (K): H 6.655 6.655 8.181 -1.526 RESID 31 (T): N 111.264 111.264 115.622 -4.358 RESID 31 (T): HA 4.377 4.377 4.269 0.108 RESID 31 (T): C 176.481 176.481 176.531 -0.050 RESID 31 (T): CA 60.302 60.302 62.205 -1.903 RESID 31 (T): CB 72.012 72.012 69.401 2.611 RESID 31 (T): H 8.900 8.900 8.253 0.647 RESID 32 (V): N 121.079 121.079 125.136 -4.057 RESID 32 (V): HA 3.520 3.520 3.729 -0.209 RESID 32 (V): C 177.818 177.818 178.328 -0.510 RESID 32 (V): CA 68.065 68.065 66.069 1.996 RESID 32 (V): CB 31.830 31.830 31.443 0.387 RESID 32 (V): H 8.697 8.697 8.780 -0.083 RESID 33 (S): N 113.769 113.769 114.517 -0.748 RESID 33 (S): HA 3.995 3.995 4.046 -0.051 RESID 33 (S): C 177.346 177.346 176.505 0.841 RESID 33 (S): CA 61.640 61.640 61.388 0.252 RESID 33 (S): CB 62.431 62.431 62.679 -0.248 RESID 33 (S): H 8.334 8.334 8.173 0.161 RESID 34 (Q): N 120.084 120.084 120.053 0.031 RESID 34 (Q): HA 4.303 4.303 4.219 0.084 RESID 34 (Q): C 180.343 180.343 178.301 2.042 RESID 34 (Q): CA 59.282 59.282 58.934 0.348 RESID 34 (Q): CB 29.562 29.562 28.788 0.774 RESID 34 (Q): H 7.781 7.781 8.026 -0.245 RESID 35 (C): N 120.950 120.950 117.311 3.639 RESID 35 (C): HA 4.459 4.459 4.319 0.140 RESID 35 (C): C 175.170 175.170 176.775 -1.605 RESID 35 (C): CA 65.582 65.582 61.423 4.159 RESID 35 (C): CB 27.114 27.114 26.890 0.224 RESID 35 (C): H 8.748 8.748 7.936 0.812 RESID 36 (K): N 120.488 120.488 119.953 0.535 RESID 36 (K): HA 2.225 2.225 3.820 -1.595 RESID 36 (K): C 177.848 177.848 179.138 -1.290 RESID 36 (K): CA 59.461 59.461 59.133 0.328 RESID 36 (K): CB 31.934 31.934 31.876 0.058 RESID 36 (K): H 7.790 7.790 7.457 0.333 RESID 37 (N): N 116.085 116.085 117.396 -1.311 RESID 37 (N): HA 4.424 4.424 4.679 -0.255 RESID 37 (N): C 177.149 177.149 176.935 0.214 RESID 37 (N): CA 56.086 56.086 55.610 0.476 RESID 37 (N): CB 38.469 38.469 38.787 -0.318 RESID 37 (N): H 7.988 7.988 8.143 -0.155 RESID 38 (F): N 121.512 121.512 119.829 1.683 RESID 38 (F): HA 3.580 3.580 4.124 -0.544 RESID 38 (F): C 175.968 175.968 176.458 -0.490 RESID 38 (F): CA 60.657 60.657 60.394 0.263 RESID 38 (F): CB 38.861 38.861 38.970 -0.109 RESID 38 (F): H 8.117 8.117 7.969 0.148 RESID 39 (Y): N 114.465 114.465 118.592 -4.127 RESID 39 (Y): HA 3.667 3.667 3.980 -0.313 RESID 39 (Y): CA 61.848 61.848 60.398 1.450 RESID 39 (Y): CB 38.720 38.720 38.804 -0.084 RESID 39 (Y): H 7.723 7.723 7.579 0.144 RESID 48 (L): HA 4.087 4.087 4.225 -0.138 RESID 48 (L): C 179.076 179.076 178.182 0.894 RESID 48 (L): CA 57.264 57.264 57.529 -0.265 RESID 48 (L): CB 41.152 41.152 41.249 -0.097 RESID 49 (D): N 118.908 118.908 119.368 -0.460 RESID 49 (D): HA 4.697 4.697 4.351 0.346 RESID 49 (D): C 179.483 179.483 178.347 1.136 RESID 49 (D): CA 57.486 57.486 58.025 -0.539 RESID 49 (D): CB 39.078 39.078 40.902 -1.824 RESID 49 (D): H 8.630 8.630 8.664 -0.034 RESID 50 (E): N 122.261 122.261 119.965 2.296 RESID 50 (E): HA 4.122 4.122 4.082 0.040 RESID 50 (E): C 179.120 179.120 178.873 0.247 RESID 50 (E): CA 59.381 59.381 59.228 0.153 RESID 50 (E): CB 29.183 29.183 29.777 -0.594 RESID 50 (E): H 7.906 7.906 7.608 0.298 RESID 51 (I): N 120.582 120.582 120.874 -0.292 RESID 51 (I): HA 3.794 3.794 3.687 0.107 RESID 51 (I): CA 64.729 64.729 65.240 -0.511 RESID 51 (I): CB 37.463 37.463 37.739 -0.276 RESID 51 (I): H 7.296 7.296 7.801 -0.505 RESID 52 (L): HA 4.088 4.088 4.105 -0.017 RESID 52 (L): C 180.091 180.091 179.262 0.829 RESID 52 (L): CA 57.851 57.851 57.818 0.033 RESID 52 (L): CB 41.165 41.165 40.816 0.349 RESID 53 (Q): N 121.069 121.069 118.898 2.171 RESID 53 (Q): HA 4.180 4.180 4.028 0.152 RESID 53 (Q): C 178.551 178.551 178.413 0.138 RESID 53 (Q): CA 58.801 58.801 58.620 0.181 RESID 53 (Q): CB 27.751 27.751 28.208 -0.457 RESID 53 (Q): H 8.075 8.075 7.770 0.305 RESID 54 (Q): N 119.983 119.983 118.587 1.396 RESID 54 (Q): HA 4.020 4.020 4.049 -0.029 RESID 54 (Q): C 179.376 179.376 178.312 1.064 RESID 54 (Q): CA 58.832 58.832 58.501 0.331 RESID 54 (Q): CB 28.078 28.078 28.157 -0.079 RESID 54 (Q): H 7.900 7.900 8.437 -0.537 RESID 55 (H): N 120.410 120.410 119.834 0.576 RESID 55 (H): HA 4.314 4.314 4.146 0.168 RESID 55 (H): C 176.222 176.222 177.150 -0.928 RESID 55 (H): CA 60.002 60.002 59.949 0.053 RESID 55 (H): CB 28.163 28.163 29.985 -1.822 RESID 55 (H): H 8.637 8.637 8.124 0.513 RESID 56 (K): N 120.014 120.014 119.970 0.044 RESID 56 (K): HA 3.765 3.765 3.955 -0.190 RESID 56 (K): C 179.024 179.024 178.819 0.205 RESID 56 (K): CA 59.646 59.646 59.765 -0.119 RESID 56 (K): CB 32.195 32.195 32.505 -0.310 RESID 56 (K): H 7.944 7.944 7.936 0.008 RESID 57 (L): N 119.352 119.352 116.737 2.615 RESID 57 (L): HA 4.054 4.054 4.149 -0.095 RESID 57 (L): C 179.386 179.386 178.934 0.452 RESID 57 (L): CA 57.646 57.646 57.888 -0.242 RESID 57 (L): CB 41.779 41.779 41.233 0.545 RESID 57 (L): H 7.870 7.870 7.909 -0.039 RESID 58 (K): N 121.054 121.054 119.998 1.056 RESID 58 (K): HA 3.968 3.968 3.884 0.084 RESID 58 (K): C 178.872 178.872 178.773 0.099 RESID 58 (K): CA 59.306 59.306 59.407 -0.101 RESID 58 (K): CB 32.253 32.253 32.132 0.121 RESID 58 (K): H 7.943 7.943 8.108 -0.165 RESID 59 (M): N 117.676 117.676 119.877 -2.201 RESID 59 (M): HA 4.164 4.164 3.902 0.262 RESID 59 (M): C 179.131 179.131 177.695 1.436 RESID 59 (M): CA 57.271 57.271 59.172 -1.901 RESID 59 (M): CB 31.676 31.676 32.321 -0.645 RESID 59 (M): H 7.910 7.910 7.743 0.167 RESID 60 (E): N 120.695 120.695 118.962 1.733 RESID 60 (E): HA 4.000 4.000 3.902 0.098 RESID 60 (E): C 178.407 178.407 178.813 -0.406 RESID 60 (E): CA 59.278 59.278 59.891 -0.613 RESID 60 (E): CB 29.469 29.469 29.593 -0.124 RESID 60 (E): H 8.005 8.005 8.172 -0.167 RESID 61 (K): N 119.944 119.944 117.884 2.060 RESID 61 (K): HA 4.074 4.074 4.046 0.028 RESID 61 (K): C 179.350 179.350 179.109 0.241 RESID 61 (K): CA 59.052 59.052 59.113 -0.061 RESID 61 (K): CB 32.241 32.241 32.298 -0.057 RESID 61 (K): H 7.993 7.993 7.659 0.334 RESID 62 (E): N 119.421 119.421 119.269 0.152 RESID 62 (E): HA 4.052 4.052 4.065 -0.013 RESID 62 (E): C 178.434 178.434 178.869 -0.435 RESID 62 (E): CA 58.578 58.578 58.797 -0.219 RESID 62 (E): CB 29.511 29.511 29.154 0.357 RESID 62 (E): H 8.011 8.011 8.051 -0.040 RESID 63 (R): N 120.087 120.087 120.202 -0.115 RESID 63 (R): HA 4.063 4.063 4.057 0.006 RESID 63 (R): C 178.289 178.289 178.480 -0.191 RESID 63 (R): CA 58.729 58.729 59.227 -0.498 RESID 63 (R): CB 29.984 29.984 30.264 -0.280 RESID 63 (R): H 8.038 8.038 8.213 -0.175 RESID 64 (N): N 117.835 117.835 117.927 -0.092 RESID 64 (N): HA 4.526 4.526 4.546 -0.020 RESID 64 (N): C 176.397 176.397 176.690 -0.293 RESID 64 (N): CA 54.675 54.675 55.796 -1.121 RESID 64 (N): CB 38.495 38.495 38.390 0.105 RESID 64 (N): H 8.176 8.176 8.029 0.147 RESID 65 (A): N 122.797 122.797 121.245 1.552 RESID 65 (A): HA 4.204 4.204 4.274 -0.070 RESID 65 (A): C 178.776 178.776 179.338 -0.562 RESID 65 (A): CA 53.758 53.758 54.220 -0.462 RESID 65 (A): CB 18.769 18.769 18.857 -0.088 RESID 65 (A): H 7.883 7.883 7.758 0.125 RESID 66 (R): N 118.042 118.042 117.686 0.356 RESID 66 (R): HA 4.213 4.213 4.213 0.000 RESID 66 (R): C 177.040 177.040 177.984 -0.944 RESID 66 (R): CA 57.070 57.070 58.210 -1.140 RESID 66 (R): CB 30.385 30.385 30.206 0.179 RESID 66 (R): H 7.855 7.855 7.706 0.149 RESID 67 (R): N 120.431 120.431 118.818 1.613 RESID 67 (R): HA 4.214 4.214 4.329 -0.115 RESID 67 (R): C 176.547 176.547 176.196 0.351 RESID 67 (R): CA 56.886 56.886 55.713 1.173 RESID 67 (R): CB 30.325 30.325 29.999 0.326 RESID 67 (R): H 7.873 7.873 7.835 0.038 RESID 68 (K): N 121.690 121.690 116.340 5.350 RESID 68 (K): HA 4.265 4.265 4.099 0.166 RESID 68 (K): C 176.561 176.561 175.697 0.864 RESID 68 (K): CA 56.926 56.926 57.775 -0.849 RESID 68 (K): CB 32.886 32.886 31.012 1.874 RESID 68 (K): H 8.040 8.040 7.967 0.073 RESID 69 (K): N 122.486 122.486 120.123 2.363 RESID 69 (K): HA 4.269 4.269 4.515 -0.246 RESID 69 (K): C 176.383 176.383 175.365 1.018 RESID 69 (K): CA 56.500 56.500 53.714 2.786 RESID 69 (K): CB 33.100 33.100 33.883 -0.783 RESID 69 (K): H 8.116 8.116 7.755 0.361 RESID 70 (K): N 123.589 123.589 119.158 4.431 RESID 70 (K): HA 4.247 4.247 4.122 0.125 RESID 70 (K): C 175.618 175.618 174.816 0.802 RESID 70 (K): CA 56.693 56.693 57.093 -0.400 RESID 70 (K): CB 33.089 33.089 31.611 1.478 RESID 70 (K): H 8.247 8.247 8.378 -0.131 N HA C CA CB H RESID 3 (E): 0.300 0.034 1.120 0.555 0.029 0.168 RESID 4 (E): 1.803 0.002 1.084 0.395 0.222 -0.007 RESID 5 (E): 1.877 -0.135 0.599 1.476 2.256 0.080 RESID 6 (M): -3.992 -0.758 0.002 1.987 0.645 0.042 RESID 7 (G): 1.745 ----- 1.567 0.382 ----- 0.473 RESID 8 (T): 1.819 -0.072 -0.332 0.585 -1.162 0.478 RESID 9 (A): 1.370 -0.130 0.560 1.021 -0.090 0.525 RESID 10 (K): -3.218 -0.177 0.580 1.997 -0.135 0.291 RESID 11 (K): 2.457 -0.040 0.326 0.766 0.091 -0.151 RESID 12 (G): 1.159 ----- -1.272 1.924 ----- 1.024 RESID 13 (L): 2.043 0.215 -0.131 0.257 0.845 0.560 RESID 14 (L): -0.598 0.234 0.510 0.283 -0.257 -0.401 RESID 15 (E): -0.670 0.257 -0.296 0.037 0.952 0.305 RESID 16 (H): -1.588 0.443 0.504 -1.688 2.375 0.652 RESID 17 (G): 4.969 ----- -1.158 0.909 ----- -0.166 RESID 18 (R): 3.948 -0.552 0.024 -2.546 -1.518 -0.009 RESID 19 (N): 1.006 -0.161 -0.722 -3.106 -0.265 -1.235 RESID 20 (W): -1.360 0.088 -0.342 -1.643 1.630 -0.896 RESID 21 (S): -1.677 0.057 0.373 0.006 -0.182 0.148 RESID 22 (A): 0.458 -0.226 0.336 -0.468 -1.167 -0.582 RESID 23 (I): 0.435 -0.083 -0.021 4.256 1.972 0.219 RESID 24 (A): -0.066 -0.075 0.657 0.722 -0.060 0.283 RESID 25 (R): -0.045 -0.162 -0.296 0.185 -0.456 -0.326 RESID 26 (M): -2.553 -0.189 0.097 0.127 1.330 -0.333 RESID 27 (V): 4.445 -0.704 1.449 1.643 0.362 0.440 RESID 28 (G): 0.857 ----- 0.533 1.851 ----- 0.883 RESID 29 (S): -0.941 0.052 -0.044 -1.988 0.136 0.106 RESID 30 (K): 0.268 ----- ----- ----- ----- -1.526 RESID 31 (T): -4.358 0.108 -0.050 -1.903 2.611 0.647 RESID 32 (V): -4.057 -0.209 -0.510 1.996 0.387 -0.083 RESID 33 (S): -0.748 -0.051 0.841 0.252 -0.248 0.161 RESID 34 (Q): 0.031 0.084 2.042 0.348 0.774 -0.245 RESID 35 (C): 3.639 0.140 -1.605 4.159 0.224 0.812 RESID 36 (K): 0.535 -1.595 -1.290 0.328 0.058 0.333 RESID 37 (N): -1.311 -0.255 0.214 0.476 -0.318 -0.155 RESID 38 (F): 1.683 -0.544 -0.490 0.263 -0.109 0.148 RESID 39 (Y): -4.127 -0.313 ----- 1.450 -0.084 0.144 RESID 48 (L): ----- -0.138 0.894 -0.265 -0.097 ----- RESID 49 (D): -0.460 0.346 1.136 -0.539 -1.824 -0.034 RESID 50 (E): 2.296 0.040 0.247 0.153 -0.594 0.298 RESID 51 (I): -0.292 0.107 ----- -0.511 -0.276 -0.505 RESID 52 (L): ----- -0.017 0.829 0.033 0.349 ----- RESID 53 (Q): 2.171 0.152 0.138 0.181 -0.457 0.305 RESID 54 (Q): 1.396 -0.029 1.064 0.331 -0.079 -0.537 RESID 55 (H): 0.576 0.168 -0.928 0.053 -1.822 0.513 RESID 56 (K): 0.044 -0.190 0.205 -0.119 -0.310 0.008 RESID 57 (L): 2.615 -0.095 0.452 -0.242 0.545 -0.039 RESID 58 (K): 1.056 0.084 0.099 -0.101 0.121 -0.165 RESID 59 (M): -2.201 0.262 1.436 -1.901 -0.645 0.167 RESID 60 (E): 1.733 0.098 -0.406 -0.613 -0.124 -0.167 RESID 61 (K): 2.060 0.028 0.241 -0.061 -0.057 0.334 RESID 62 (E): 0.152 -0.013 -0.435 -0.219 0.357 -0.040 RESID 63 (R): -0.115 0.006 -0.191 -0.498 -0.280 -0.175 RESID 64 (N): -0.092 -0.020 -0.293 -1.121 0.105 0.147 RESID 65 (A): 1.552 -0.070 -0.562 -0.462 -0.088 0.125 RESID 66 (R): 0.356 0.000 -0.944 -1.140 0.179 0.149 RESID 67 (R): 1.613 -0.115 0.351 1.173 0.326 0.038 RESID 68 (K): 5.350 0.166 0.864 -0.849 1.874 0.073 RESID 69 (K): 2.363 -0.246 1.018 2.786 -0.783 0.361 RESID 70 (K): 4.431 0.125 0.802 -0.400 1.478 -0.131 DATA CS_STAT_INFO N RMS: 2.309 ppm Count: 59 Average Difference: -0.467 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 64 Average Difference: 0.075 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.775 ppm Count: 58 Average Difference: -0.196 +/- 0.757 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 60 Average Difference: -0.191 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 56 Average Difference: -0.180 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 59 Average Difference: -0.078 +/- 0.470 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 120.283 -5.411 RESID 2 (T): HA 4.639 4.639 4.322 0.317 RESID 2 (T): C 175.858 175.858 175.599 0.259 RESID 2 (T): CA 59.992 59.992 62.041 -2.049 RESID 2 (T): CB 71.359 71.359 70.052 1.307 RESID 2 (T): H 9.423 9.423 8.414 1.009 RESID 3 (E): N 121.694 121.694 123.275 -1.581 RESID 3 (E): HA 4.019 4.019 3.965 0.054 RESID 3 (E): C 179.808 179.808 178.795 1.013 RESID 3 (E): CA 60.242 60.242 60.286 -0.044 RESID 3 (E): CB 29.333 29.333 29.498 -0.165 RESID 3 (E): H 9.120 9.120 8.925 0.195 RESID 4 (E): N 120.617 120.617 117.690 2.927 RESID 4 (E): HA 4.102 4.102 4.057 0.045 RESID 4 (E): C 179.604 179.604 178.909 0.695 RESID 4 (E): CA 59.903 59.903 59.634 0.269 RESID 4 (E): CB 29.169 29.169 29.250 -0.081 RESID 4 (E): H 8.735 8.735 8.841 -0.106 RESID 5 (E): N 120.811 120.811 118.750 2.061 RESID 5 (E): HA 4.074 4.074 4.178 -0.104 RESID 5 (E): C 179.511 179.511 179.024 0.487 RESID 5 (E): CA 59.467 59.467 58.324 1.143 RESID 5 (E): CB 31.413 31.413 29.256 2.157 RESID 5 (E): H 7.887 7.887 7.842 0.045 RESID 6 (M): N 117.260 117.260 121.633 -4.373 RESID 6 (M): HA 3.665 3.665 4.223 -0.558 RESID 6 (M): C 178.480 178.480 178.306 0.174 RESID 6 (M): CA 60.134 60.134 58.106 2.028 RESID 6 (M): CB 33.059 33.059 32.435 0.624 RESID 6 (M): H 8.607 8.607 8.776 -0.169 RESID 7 (G): N 106.564 106.564 104.735 1.829 RESID 7 (G): C 177.376 177.376 175.891 1.485 RESID 7 (G): CA 47.332 47.332 47.184 0.148 RESID 7 (G): H 8.494 8.494 8.382 0.112 RESID 8 (T): N 121.127 121.127 119.310 1.817 RESID 8 (T): HA 3.956 3.956 3.988 -0.032 RESID 8 (T): C 175.895 175.895 175.976 -0.081 RESID 8 (T): CA 66.737 66.737 66.941 -0.204 RESID 8 (T): CB 67.623 67.623 68.378 -0.755 RESID 8 (T): H 8.242 8.242 7.726 0.516 RESID 9 (A): N 125.226 125.226 124.849 0.377 RESID 9 (A): HA 3.879 3.879 3.806 0.073 RESID 9 (A): C 179.361 179.361 178.730 0.631 RESID 9 (A): CA 55.744 55.744 55.029 0.715 RESID 9 (A): CB 17.689 17.689 17.397 0.292 RESID 9 (A): H 8.605 8.605 7.922 0.683 RESID 10 (K): N 116.449 116.449 118.416 -1.967 RESID 10 (K): HA 3.894 3.894 3.952 -0.058 RESID 10 (K): C 179.264 179.264 178.628 0.636 RESID 10 (K): CA 61.254 61.254 59.619 1.635 RESID 10 (K): CB 32.192 32.192 32.464 -0.272 RESID 10 (K): H 8.149 8.149 7.905 0.244 RESID 11 (K): N 121.248 121.248 118.971 2.277 RESID 11 (K): HA 4.027 4.027 4.066 -0.039 RESID 11 (K): C 179.168 179.168 179.147 0.021 RESID 11 (K): CA 59.611 59.611 58.843 0.768 RESID 11 (K): CB 32.109 32.109 31.990 0.119 RESID 11 (K): H 7.747 7.747 7.659 0.088 RESID 12 (G): N 108.727 108.727 106.330 2.397 RESID 12 (G): C 174.800 174.800 176.644 -1.844 RESID 12 (G): CA 49.019 49.019 47.107 1.912 RESID 12 (G): H 8.838 8.838 7.908 0.930 RESID 13 (L): N 124.189 124.189 122.324 1.865 RESID 13 (L): HA 4.089 4.089 4.125 -0.036 RESID 13 (L): C 179.023 179.023 178.459 0.564 RESID 13 (L): CA 57.479 57.479 57.122 0.357 RESID 13 (L): CB 42.555 42.555 42.149 0.406 RESID 13 (L): H 8.520 8.520 7.838 0.682 RESID 14 (L): N 119.512 119.512 119.684 -0.172 RESID 14 (L): HA 3.958 3.958 4.139 -0.181 RESID 14 (L): C 178.844 178.844 178.113 0.731 RESID 14 (L): CA 57.935 57.935 57.080 0.855 RESID 14 (L): CB 41.665 41.665 42.354 -0.689 RESID 14 (L): H 7.322 7.322 8.190 -0.868 RESID 15 (E): N 117.254 117.254 118.105 -0.851 RESID 15 (E): HA 4.002 4.002 4.043 -0.041 RESID 15 (E): C 178.636 178.636 178.441 0.195 RESID 15 (E): CA 58.677 58.677 58.309 0.368 RESID 15 (E): CB 30.423 30.423 29.674 0.749 RESID 15 (E): H 7.940 7.940 7.809 0.131 RESID 16 (H): N 113.397 113.397 115.671 -2.274 RESID 16 (H): HA 4.766 4.766 4.397 0.369 RESID 16 (H): C 176.465 176.465 176.007 0.458 RESID 16 (H): CA 55.527 55.527 57.892 -2.365 RESID 16 (H): CB 32.394 32.394 31.328 1.066 RESID 16 (H): H 8.732 8.732 8.031 0.701 RESID 17 (G): N 112.392 112.392 107.889 4.503 RESID 17 (G): C 172.914 172.914 173.641 -0.727 RESID 17 (G): CA 45.731 45.731 44.840 0.891 RESID 17 (G): H 7.475 7.475 7.592 -0.117 RESID 18 (R): N 121.605 121.605 118.342 3.263 RESID 18 (R): HA 2.685 2.685 2.703 -0.018 RESID 18 (R): C 174.673 174.673 174.441 0.232 RESID 18 (R): CA 54.676 54.676 57.460 -2.784 RESID 18 (R): CB 27.770 27.770 28.418 -0.648 RESID 18 (R): H 7.805 7.805 8.328 -0.523 RESID 19 (N): N 118.725 118.725 118.145 0.580 RESID 19 (N): HA 4.460 4.460 4.444 0.016 RESID 19 (N): C 175.272 175.272 175.808 -0.536 RESID 19 (N): CA 50.354 50.354 53.148 -2.794 RESID 19 (N): CB 37.174 37.174 36.757 0.417 RESID 19 (N): H 6.939 6.939 8.022 -1.083 RESID 20 (W): N 123.054 123.054 122.765 0.289 RESID 20 (W): HA 4.412 4.412 4.316 0.096 RESID 20 (W): C 177.950 177.950 178.153 -0.203 RESID 20 (W): CA 58.802 58.802 59.548 -0.746 RESID 20 (W): CB 30.600 30.600 28.834 1.766 RESID 20 (W): H 7.064 7.064 7.464 -0.400 RESID 21 (S): N 112.959 112.959 114.515 -1.556 RESID 21 (S): HA 4.171 4.171 4.081 0.090 RESID 21 (S): C 176.653 176.653 176.256 0.397 RESID 21 (S): CA 61.632 61.632 61.001 0.631 RESID 21 (S): CB 62.389 62.389 62.277 0.112 RESID 21 (S): H 8.526 8.526 8.248 0.278 RESID 22 (A): N 124.572 124.572 124.519 0.053 RESID 22 (A): HA 3.809 3.809 4.054 -0.245 RESID 22 (A): C 180.307 180.307 179.747 0.560 RESID 22 (A): CA 54.336 54.336 54.561 -0.225 RESID 22 (A): CB 16.820 16.820 18.189 -1.369 RESID 22 (A): H 7.130 7.130 7.624 -0.494 RESID 23 (I): N 118.436 118.436 118.263 0.173 RESID 23 (I): HA 3.585 3.585 3.781 -0.196 RESID 23 (I): C 177.684 177.684 177.856 -0.172 RESID 23 (I): CA 65.871 65.871 62.215 3.656 RESID 23 (I): CB 38.452 38.452 36.453 1.999 RESID 23 (I): H 7.750 7.750 7.901 -0.151 RESID 24 (A): N 122.987 122.987 122.641 0.346 RESID 24 (A): HA 3.920 3.920 4.057 -0.137 RESID 24 (A): C 180.335 180.335 179.730 0.605 RESID 24 (A): CA 56.102 56.102 55.350 0.752 RESID 24 (A): CB 18.334 18.334 18.472 -0.138 RESID 24 (A): H 8.730 8.730 8.351 0.379 RESID 25 (R): N 117.188 117.188 116.927 0.261 RESID 25 (R): HA 4.022 4.022 4.177 -0.155 RESID 25 (R): C 178.559 178.559 178.964 -0.405 RESID 25 (R): CA 59.066 59.066 58.505 0.561 RESID 25 (R): CB 29.954 29.954 30.241 -0.287 RESID 25 (R): H 7.511 7.511 7.610 -0.099 RESID 26 (M): N 117.388 117.388 119.766 -2.378 RESID 26 (M): HA 4.029 4.029 4.210 -0.181 RESID 26 (M): C 177.655 177.655 177.597 0.058 RESID 26 (M): CA 58.926 58.926 58.614 0.312 RESID 26 (M): CB 34.267 34.267 33.066 1.201 RESID 26 (M): H 7.399 7.399 7.624 -0.225 RESID 27 (V): N 119.232 119.232 112.666 6.566 RESID 27 (V): HA 3.581 3.581 4.172 -0.591 RESID 27 (V): C 178.991 178.991 177.477 1.514 RESID 27 (V): CA 65.759 65.759 64.248 1.511 RESID 27 (V): CB 32.405 32.405 32.276 0.129 RESID 27 (V): H 8.526 8.526 8.227 0.299 RESID 28 (G): N 108.996 108.996 106.885 2.111 RESID 28 (G): C 175.739 175.739 174.947 0.792 RESID 28 (G): CA 47.250 47.250 45.039 2.211 RESID 28 (G): H 8.663 8.663 7.866 0.797 RESID 29 (S): N 112.827 112.827 113.403 -0.576 RESID 29 (S): HA 4.291 4.291 4.178 0.113 RESID 29 (S): C 173.701 173.701 174.368 -0.667 RESID 29 (S): CA 57.352 57.352 59.873 -2.521 RESID 29 (S): CB 62.198 62.198 61.626 0.572 RESID 29 (S): H 7.948 7.948 7.930 0.018 RESID 30 (K): N 119.562 119.562 118.951 0.611 RESID 30 (K): H 6.655 6.655 7.698 -1.043 RESID 31 (T): N 111.264 111.264 116.088 -4.824 RESID 31 (T): HA 4.377 4.377 4.303 0.074 RESID 31 (T): C 176.481 176.481 176.530 -0.049 RESID 31 (T): CA 60.302 60.302 62.503 -2.201 RESID 31 (T): CB 72.012 72.012 69.634 2.378 RESID 31 (T): H 8.900 8.900 8.186 0.714 RESID 32 (V): N 121.079 121.079 124.134 -3.055 RESID 32 (V): HA 3.520 3.520 3.720 -0.200 RESID 32 (V): C 177.818 177.818 177.632 0.186 RESID 32 (V): CA 68.065 68.065 65.927 2.138 RESID 32 (V): CB 31.830 31.830 31.499 0.331 RESID 32 (V): H 8.697 8.697 8.689 0.008 RESID 33 (S): N 113.769 113.769 114.732 -0.963 RESID 33 (S): HA 3.995 3.995 4.106 -0.111 RESID 33 (S): C 177.346 177.346 177.209 0.137 RESID 33 (S): CA 61.640 61.640 61.909 -0.269 RESID 33 (S): CB 62.431 62.431 62.389 0.042 RESID 33 (S): H 8.334 8.334 8.281 0.053 RESID 34 (Q): N 120.084 120.084 119.655 0.429 RESID 34 (Q): HA 4.303 4.303 4.274 0.029 RESID 34 (Q): C 180.343 180.343 178.387 1.956 RESID 34 (Q): CA 59.282 59.282 58.820 0.462 RESID 34 (Q): CB 29.562 29.562 28.218 1.344 RESID 34 (Q): H 7.781 7.781 8.021 -0.240 RESID 35 (C): N 120.950 120.950 119.049 1.901 RESID 35 (C): HA 4.459 4.459 4.348 0.111 RESID 35 (C): C 175.170 175.170 176.147 -0.977 RESID 35 (C): CA 65.582 65.582 60.822 4.760 RESID 35 (C): CB 27.114 27.114 26.721 0.393 RESID 35 (C): H 8.748 8.748 7.823 0.925 RESID 36 (K): N 120.488 120.488 120.563 -0.075 RESID 36 (K): HA 2.225 2.225 3.667 -1.442 RESID 36 (K): C 177.848 177.848 178.690 -0.842 RESID 36 (K): CA 59.461 59.461 59.278 0.183 RESID 36 (K): CB 31.934 31.934 32.141 -0.207 RESID 36 (K): H 7.790 7.790 7.549 0.241 RESID 37 (N): N 116.085 116.085 118.057 -1.972 RESID 37 (N): HA 4.424 4.424 4.552 -0.128 RESID 37 (N): C 177.149 177.149 177.962 -0.813 RESID 37 (N): CA 56.086 56.086 56.201 -0.115 RESID 37 (N): CB 38.469 38.469 38.631 -0.162 RESID 37 (N): H 7.988 7.988 8.031 -0.043 RESID 38 (F): N 121.512 121.512 121.387 0.125 RESID 38 (F): HA 3.580 3.580 3.825 -0.245 RESID 38 (F): C 175.968 175.968 177.654 -1.686 RESID 38 (F): CA 60.657 60.657 60.836 -0.179 RESID 38 (F): CB 38.861 38.861 38.605 0.256 RESID 38 (F): H 8.117 8.117 7.820 0.297 RESID 39 (Y): N 114.465 114.465 119.322 -4.857 RESID 39 (Y): HA 3.667 3.667 3.883 -0.216 RESID 39 (Y): CA 61.848 61.848 60.896 0.952 RESID 39 (Y): CB 38.720 38.720 38.235 0.485 RESID 39 (Y): H 7.723 7.723 7.570 0.153 RESID 48 (L): HA 4.087 4.087 4.148 -0.061 RESID 48 (L): C 179.076 179.076 178.186 0.890 RESID 48 (L): CA 57.264 57.264 57.700 -0.436 RESID 48 (L): CB 41.152 41.152 41.522 -0.370 RESID 49 (D): N 118.908 118.908 118.739 0.169 RESID 49 (D): HA 4.697 4.697 4.335 0.362 RESID 49 (D): C 179.483 179.483 177.904 1.579 RESID 49 (D): CA 57.486 57.486 57.767 -0.281 RESID 49 (D): CB 39.078 39.078 41.061 -1.983 RESID 49 (D): H 8.630 8.630 8.451 0.179 RESID 50 (E): N 122.261 122.261 118.357 3.904 RESID 50 (E): HA 4.122 4.122 4.254 -0.132 RESID 50 (E): C 179.120 179.120 179.168 -0.048 RESID 50 (E): CA 59.381 59.381 58.304 1.077 RESID 50 (E): CB 29.183 29.183 29.477 -0.294 RESID 50 (E): H 7.906 7.906 7.713 0.193 RESID 51 (I): N 120.582 120.582 122.247 -1.665 RESID 51 (I): HA 3.794 3.794 3.820 -0.026 RESID 51 (I): CA 64.729 64.729 65.243 -0.514 RESID 51 (I): CB 37.463 37.463 37.940 -0.477 RESID 51 (I): H 7.296 7.296 7.765 -0.469 RESID 52 (L): HA 4.088 4.088 4.383 -0.295 RESID 52 (L): C 180.091 180.091 179.180 0.911 RESID 52 (L): CA 57.851 57.851 56.589 1.262 RESID 52 (L): CB 41.165 41.165 40.934 0.231 RESID 53 (Q): N 121.069 121.069 119.688 1.381 RESID 53 (Q): HA 4.180 4.180 3.993 0.187 RESID 53 (Q): C 178.551 178.551 178.200 0.351 RESID 53 (Q): CA 58.801 58.801 58.886 -0.085 RESID 53 (Q): CB 27.751 27.751 28.132 -0.381 RESID 53 (Q): H 8.075 8.075 7.892 0.183 RESID 54 (Q): N 119.983 119.983 118.485 1.498 RESID 54 (Q): HA 4.020 4.020 3.996 0.024 RESID 54 (Q): C 179.376 179.376 178.183 1.193 RESID 54 (Q): CA 58.832 58.832 58.712 0.120 RESID 54 (Q): CB 28.078 28.078 28.100 -0.022 RESID 54 (Q): H 7.900 7.900 8.001 -0.101 RESID 55 (H): N 120.410 120.410 119.721 0.689 RESID 55 (H): HA 4.314 4.314 4.163 0.151 RESID 55 (H): C 176.222 176.222 177.566 -1.344 RESID 55 (H): CA 60.002 60.002 59.618 0.384 RESID 55 (H): CB 28.163 28.163 30.107 -1.944 RESID 55 (H): H 8.637 8.637 8.078 0.559 RESID 56 (K): N 120.014 120.014 119.477 0.537 RESID 56 (K): HA 3.765 3.765 3.866 -0.101 RESID 56 (K): C 179.024 179.024 178.860 0.164 RESID 56 (K): CA 59.646 59.646 59.591 0.055 RESID 56 (K): CB 32.195 32.195 32.612 -0.417 RESID 56 (K): H 7.944 7.944 7.910 0.034 RESID 57 (L): N 119.352 119.352 117.243 2.109 RESID 57 (L): HA 4.054 4.054 4.116 -0.062 RESID 57 (L): C 179.386 179.386 178.966 0.420 RESID 57 (L): CA 57.646 57.646 57.983 -0.337 RESID 57 (L): CB 41.779 41.779 41.294 0.485 RESID 57 (L): H 7.870 7.870 8.067 -0.197 RESID 58 (K): N 121.054 121.054 119.772 1.282 RESID 58 (K): HA 3.968 3.968 3.922 0.046 RESID 58 (K): C 178.872 178.872 178.963 -0.091 RESID 58 (K): CA 59.306 59.306 59.484 -0.178 RESID 58 (K): CB 32.253 32.253 32.144 0.109 RESID 58 (K): H 7.943 7.943 8.302 -0.359 RESID 59 (M): N 117.676 117.676 119.976 -2.300 RESID 59 (M): HA 4.164 4.164 4.404 -0.240 RESID 59 (M): C 179.131 179.131 178.109 1.022 RESID 59 (M): CA 57.271 57.271 58.338 -1.067 RESID 59 (M): CB 31.676 31.676 32.790 -1.114 RESID 59 (M): H 7.910 7.910 7.546 0.364 RESID 60 (E): N 120.695 120.695 119.708 0.987 RESID 60 (E): HA 4.000 4.000 3.904 0.096 RESID 60 (E): C 178.407 178.407 178.612 -0.205 RESID 60 (E): CA 59.278 59.278 60.031 -0.753 RESID 60 (E): CB 29.469 29.469 29.638 -0.169 RESID 60 (E): H 8.005 8.005 8.008 -0.003 RESID 61 (K): N 119.944 119.944 117.779 2.165 RESID 61 (K): HA 4.074 4.074 4.022 0.052 RESID 61 (K): C 179.350 179.350 179.095 0.255 RESID 61 (K): CA 59.052 59.052 59.283 -0.231 RESID 61 (K): CB 32.241 32.241 32.202 0.039 RESID 61 (K): H 7.993 7.993 8.027 -0.034 RESID 62 (E): N 119.421 119.421 118.948 0.473 RESID 62 (E): HA 4.052 4.052 4.124 -0.072 RESID 62 (E): C 178.434 178.434 178.679 -0.245 RESID 62 (E): CA 58.578 58.578 58.574 0.004 RESID 62 (E): CB 29.511 29.511 29.154 0.357 RESID 62 (E): H 8.011 8.011 7.772 0.239 RESID 63 (R): N 120.087 120.087 120.792 -0.705 RESID 63 (R): HA 4.063 4.063 4.050 0.013 RESID 63 (R): C 178.289 178.289 178.581 -0.292 RESID 63 (R): CA 58.729 58.729 59.388 -0.659 RESID 63 (R): CB 29.984 29.984 30.161 -0.177 RESID 63 (R): H 8.038 8.038 7.881 0.157 RESID 64 (N): N 117.835 117.835 117.940 -0.105 RESID 64 (N): HA 4.526 4.526 4.431 0.095 RESID 64 (N): C 176.397 176.397 177.310 -0.913 RESID 64 (N): CA 54.675 54.675 56.416 -1.741 RESID 64 (N): CB 38.495 38.495 38.317 0.178 RESID 64 (N): H 8.176 8.176 8.102 0.074 RESID 65 (A): N 122.797 122.797 122.487 0.310 RESID 65 (A): HA 4.204 4.204 4.085 0.119 RESID 65 (A): C 178.776 178.776 178.306 0.470 RESID 65 (A): CA 53.758 53.758 54.920 -1.162 RESID 65 (A): CB 18.769 18.769 18.595 0.174 RESID 65 (A): H 7.883 7.883 7.799 0.084 RESID 66 (R): N 118.042 118.042 115.923 2.119 RESID 66 (R): HA 4.213 4.213 4.156 0.057 RESID 66 (R): C 177.040 177.040 178.867 -1.827 RESID 66 (R): CA 57.070 57.070 58.054 -0.984 RESID 66 (R): CB 30.385 30.385 30.030 0.355 RESID 66 (R): H 7.855 7.855 7.853 0.002 RESID 67 (R): N 120.431 120.431 120.503 -0.072 RESID 67 (R): HA 4.214 4.214 4.238 -0.024 RESID 67 (R): C 176.547 176.547 177.967 -1.420 RESID 67 (R): CA 56.886 56.886 58.518 -1.632 RESID 67 (R): CB 30.325 30.325 30.698 -0.373 RESID 67 (R): H 7.873 7.873 7.770 0.103 RESID 68 (K): N 121.690 121.690 117.303 4.387 RESID 68 (K): HA 4.265 4.265 4.381 -0.116 RESID 68 (K): C 176.561 176.561 175.576 0.985 RESID 68 (K): CA 56.926 56.926 55.460 1.466 RESID 68 (K): CB 32.886 32.886 32.295 0.591 RESID 68 (K): H 8.040 8.040 7.724 0.316 RESID 69 (K): N 122.486 122.486 122.451 0.035 RESID 69 (K): HA 4.269 4.269 4.101 0.168 RESID 69 (K): C 176.383 176.383 176.186 0.197 RESID 69 (K): CA 56.500 56.500 57.478 -0.978 RESID 69 (K): CB 33.100 33.100 31.567 1.533 RESID 69 (K): H 8.116 8.116 7.444 0.672 RESID 70 (K): N 123.589 123.589 126.878 -3.289 RESID 70 (K): HA 4.247 4.247 4.405 -0.158 RESID 70 (K): C 175.618 175.618 174.618 1.000 RESID 70 (K): CA 56.693 56.693 55.777 0.916 RESID 70 (K): CB 33.089 33.089 34.399 -1.310 RESID 70 (K): H 8.247 8.247 8.282 -0.035 N HA C CA CB H RESID 3 (E): -1.581 0.054 1.013 -0.044 -0.165 0.195 RESID 4 (E): 2.927 0.045 0.695 0.269 -0.081 -0.106 RESID 5 (E): 2.061 -0.104 0.487 1.143 2.157 0.045 RESID 6 (M): -4.373 -0.558 0.174 2.028 0.624 -0.169 RESID 7 (G): 1.829 ----- 1.485 0.148 ----- 0.112 RESID 8 (T): 1.817 -0.032 -0.081 -0.204 -0.755 0.516 RESID 9 (A): 0.377 0.073 0.631 0.715 0.292 0.683 RESID 10 (K): -1.967 -0.058 0.636 1.635 -0.272 0.244 RESID 11 (K): 2.277 -0.039 0.021 0.768 0.119 0.088 RESID 12 (G): 2.397 ----- -1.844 1.912 ----- 0.930 RESID 13 (L): 1.865 -0.036 0.564 0.357 0.406 0.682 RESID 14 (L): -0.172 -0.181 0.731 0.855 -0.689 -0.868 RESID 15 (E): -0.851 -0.041 0.195 0.368 0.749 0.131 RESID 16 (H): -2.274 0.369 0.458 -2.365 1.066 0.701 RESID 17 (G): 4.503 ----- -0.727 0.891 ----- -0.117 RESID 18 (R): 3.263 -0.018 0.232 -2.784 -0.648 -0.523 RESID 19 (N): 0.580 0.016 -0.536 -2.794 0.417 -1.083 RESID 20 (W): 0.289 0.096 -0.203 -0.746 1.766 -0.400 RESID 21 (S): -1.556 0.090 0.397 0.631 0.112 0.278 RESID 22 (A): 0.053 -0.245 0.560 -0.225 -1.369 -0.494 RESID 23 (I): 0.173 -0.196 -0.172 3.656 1.999 -0.151 RESID 24 (A): 0.346 -0.137 0.605 0.752 -0.138 0.379 RESID 25 (R): 0.261 -0.155 -0.405 0.561 -0.287 -0.099 RESID 26 (M): -2.378 -0.181 0.058 0.312 1.201 -0.225 RESID 27 (V): 6.566 -0.591 1.514 1.511 0.129 0.299 RESID 28 (G): 2.111 ----- 0.792 2.211 ----- 0.797 RESID 29 (S): -0.576 0.113 -0.667 -2.521 0.572 0.018 RESID 30 (K): 0.611 ----- ----- ----- ----- -1.043 RESID 31 (T): -4.824 0.074 -0.049 -2.201 2.378 0.714 RESID 32 (V): -3.055 -0.200 0.186 2.138 0.331 0.008 RESID 33 (S): -0.963 -0.111 0.137 -0.269 0.042 0.053 RESID 34 (Q): 0.429 0.029 1.956 0.462 1.344 -0.240 RESID 35 (C): 1.901 0.111 -0.977 4.760 0.393 0.925 RESID 36 (K): -0.075 -1.442 -0.842 0.183 -0.207 0.241 RESID 37 (N): -1.972 -0.128 -0.813 -0.115 -0.162 -0.043 RESID 38 (F): 0.125 -0.245 -1.686 -0.179 0.256 0.297 RESID 39 (Y): -4.857 -0.216 ----- 0.952 0.485 0.153 RESID 48 (L): ----- -0.061 0.890 -0.436 -0.370 ----- RESID 49 (D): 0.169 0.362 1.579 -0.281 -1.983 0.179 RESID 50 (E): 3.904 -0.132 -0.048 1.077 -0.294 0.193 RESID 51 (I): -1.665 -0.026 ----- -0.514 -0.477 -0.469 RESID 52 (L): ----- -0.295 0.911 1.262 0.231 ----- RESID 53 (Q): 1.381 0.187 0.351 -0.085 -0.381 0.183 RESID 54 (Q): 1.498 0.024 1.193 0.120 -0.022 -0.101 RESID 55 (H): 0.689 0.151 -1.344 0.384 -1.944 0.559 RESID 56 (K): 0.537 -0.101 0.164 0.055 -0.417 0.034 RESID 57 (L): 2.109 -0.062 0.420 -0.337 0.485 -0.197 RESID 58 (K): 1.282 0.046 -0.091 -0.178 0.109 -0.359 RESID 59 (M): -2.300 -0.240 1.022 -1.067 -1.114 0.364 RESID 60 (E): 0.987 0.096 -0.205 -0.753 -0.169 -0.003 RESID 61 (K): 2.165 0.052 0.255 -0.231 0.039 -0.034 RESID 62 (E): 0.473 -0.072 -0.245 0.004 0.357 0.239 RESID 63 (R): -0.705 0.013 -0.292 -0.659 -0.177 0.157 RESID 64 (N): -0.105 0.095 -0.913 -1.741 0.178 0.074 RESID 65 (A): 0.310 0.119 0.470 -1.162 0.174 0.084 RESID 66 (R): 2.119 0.057 -1.827 -0.984 0.355 0.002 RESID 67 (R): -0.072 -0.024 -1.420 -1.632 -0.373 0.103 RESID 68 (K): 4.387 -0.116 0.985 1.466 0.591 0.316 RESID 69 (K): 0.035 0.168 0.197 -0.978 1.533 0.672 RESID 70 (K): -3.289 -0.158 1.000 0.916 -1.310 -0.035 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 59 Average Difference: -0.234 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 64 Average Difference: 0.059 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 58 Average Difference: -0.135 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 60 Average Difference: -0.116 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 56 Average Difference: -0.150 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 59 Average Difference: -0.100 +/- 0.437 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 120.037 -5.165 RESID 2 (T): HA 4.639 4.639 4.511 0.128 RESID 2 (T): C 175.858 175.858 175.853 0.005 RESID 2 (T): CA 59.992 59.992 61.876 -1.884 RESID 2 (T): CB 71.359 71.359 70.297 1.062 RESID 2 (T): H 9.423 9.423 8.400 1.023 RESID 3 (E): N 121.694 121.694 123.491 -1.797 RESID 3 (E): HA 4.019 4.019 3.968 0.051 RESID 3 (E): C 179.808 179.808 178.174 1.634 RESID 3 (E): CA 60.242 60.242 59.911 0.331 RESID 3 (E): CB 29.333 29.333 29.223 0.110 RESID 3 (E): H 9.120 9.120 9.043 0.077 RESID 4 (E): N 120.617 120.617 118.653 1.964 RESID 4 (E): HA 4.102 4.102 4.110 -0.008 RESID 4 (E): C 179.604 179.604 179.065 0.539 RESID 4 (E): CA 59.903 59.903 59.229 0.674 RESID 4 (E): CB 29.169 29.169 28.755 0.414 RESID 4 (E): H 8.735 8.735 8.852 -0.117 RESID 5 (E): N 120.811 120.811 118.291 2.520 RESID 5 (E): HA 4.074 4.074 4.260 -0.186 RESID 5 (E): C 179.511 179.511 179.024 0.487 RESID 5 (E): CA 59.467 59.467 58.505 0.962 RESID 5 (E): CB 31.413 31.413 28.912 2.501 RESID 5 (E): H 7.887 7.887 7.807 0.080 RESID 6 (M): N 117.260 117.260 119.276 -2.016 RESID 6 (M): HA 3.665 3.665 4.404 -0.739 RESID 6 (M): C 178.480 178.480 178.984 -0.504 RESID 6 (M): CA 60.134 60.134 57.473 2.661 RESID 6 (M): CB 33.059 33.059 31.448 1.611 RESID 6 (M): H 8.607 8.607 8.723 -0.116 RESID 7 (G): N 106.564 106.564 107.098 -0.534 RESID 7 (G): C 177.376 177.376 176.087 1.289 RESID 7 (G): CA 47.332 47.332 47.346 -0.014 RESID 7 (G): H 8.494 8.494 8.320 0.174 RESID 8 (T): N 121.127 121.127 118.385 2.742 RESID 8 (T): HA 3.956 3.956 4.071 -0.115 RESID 8 (T): C 175.895 175.895 176.160 -0.265 RESID 8 (T): CA 66.737 66.737 66.065 0.672 RESID 8 (T): CB 67.623 67.623 68.384 -0.761 RESID 8 (T): H 8.242 8.242 7.781 0.461 RESID 9 (A): N 125.226 125.226 125.431 -0.205 RESID 9 (A): HA 3.879 3.879 4.083 -0.204 RESID 9 (A): C 179.361 179.361 179.034 0.327 RESID 9 (A): CA 55.744 55.744 55.297 0.447 RESID 9 (A): CB 17.689 17.689 18.066 -0.377 RESID 9 (A): H 8.605 8.605 8.187 0.418 RESID 10 (K): N 116.449 116.449 119.235 -2.786 RESID 10 (K): HA 3.894 3.894 4.040 -0.145 RESID 10 (K): C 179.264 179.264 178.803 0.461 RESID 10 (K): CA 61.254 61.254 59.121 2.133 RESID 10 (K): CB 32.192 32.192 32.399 -0.207 RESID 10 (K): H 8.149 8.149 8.052 0.097 RESID 11 (K): N 121.248 121.248 118.957 2.291 RESID 11 (K): HA 4.027 4.027 4.096 -0.069 RESID 11 (K): C 179.168 179.168 179.001 0.167 RESID 11 (K): CA 59.611 59.611 58.682 0.929 RESID 11 (K): CB 32.109 32.109 31.906 0.203 RESID 11 (K): H 7.747 7.747 8.047 -0.300 RESID 12 (G): N 108.727 108.727 107.003 1.724 RESID 12 (G): C 174.800 174.800 176.461 -1.661 RESID 12 (G): CA 49.019 49.019 47.214 1.805 RESID 12 (G): H 8.838 8.838 7.900 0.938 RESID 13 (L): N 124.189 124.189 121.913 2.276 RESID 13 (L): HA 4.089 4.089 4.592 -0.503 RESID 13 (L): C 179.023 179.023 179.234 -0.211 RESID 13 (L): CA 57.479 57.479 56.510 0.969 RESID 13 (L): CB 42.555 42.555 42.055 0.500 RESID 13 (L): H 8.520 8.520 8.063 0.457 RESID 14 (L): N 119.512 119.512 119.432 0.080 RESID 14 (L): HA 3.958 3.958 4.168 -0.210 RESID 14 (L): C 178.844 178.844 177.161 1.683 RESID 14 (L): CA 57.935 57.935 56.757 1.178 RESID 14 (L): CB 41.665 41.665 42.337 -0.672 RESID 14 (L): H 7.322 7.322 8.005 -0.683 RESID 15 (E): N 117.254 117.254 117.698 -0.444 RESID 15 (E): HA 4.002 4.002 4.064 -0.062 RESID 15 (E): C 178.636 178.636 178.221 0.415 RESID 15 (E): CA 58.677 58.677 57.684 0.993 RESID 15 (E): CB 30.423 30.423 30.336 0.087 RESID 15 (E): H 7.940 7.940 7.719 0.221 RESID 16 (H): N 113.397 113.397 117.284 -3.887 RESID 16 (H): HA 4.766 4.766 4.421 0.345 RESID 16 (H): C 176.465 176.465 176.284 0.181 RESID 16 (H): CA 55.527 55.527 57.614 -2.087 RESID 16 (H): CB 32.394 32.394 30.728 1.666 RESID 16 (H): H 8.732 8.732 7.939 0.793 RESID 17 (G): N 112.392 112.392 108.128 4.264 RESID 17 (G): C 172.914 172.914 174.314 -1.400 RESID 17 (G): CA 45.731 45.731 44.924 0.807 RESID 17 (G): H 7.475 7.475 7.869 -0.394 RESID 18 (R): N 121.605 121.605 123.440 -1.835 RESID 18 (R): HA 2.685 2.685 3.706 -1.021 RESID 18 (R): C 174.673 174.673 175.147 -0.474 RESID 18 (R): CA 54.676 54.676 55.654 -0.978 RESID 18 (R): CB 27.770 27.770 29.807 -2.037 RESID 18 (R): H 7.805 7.805 8.389 -0.584 RESID 19 (N): N 118.725 118.725 120.145 -1.420 RESID 19 (N): HA 4.460 4.460 4.330 0.130 RESID 19 (N): C 175.272 175.272 175.897 -0.625 RESID 19 (N): CA 50.354 50.354 52.420 -2.066 RESID 19 (N): CB 37.174 37.174 37.364 -0.190 RESID 19 (N): H 6.939 6.939 7.494 -0.555 RESID 20 (W): N 123.054 123.054 126.477 -3.423 RESID 20 (W): HA 4.412 4.412 4.377 0.035 RESID 20 (W): C 177.950 177.950 178.513 -0.563 RESID 20 (W): CA 58.802 58.802 59.295 -0.493 RESID 20 (W): CB 30.600 30.600 29.037 1.563 RESID 20 (W): H 7.064 7.064 7.941 -0.877 RESID 21 (S): N 112.959 112.959 114.786 -1.827 RESID 21 (S): HA 4.171 4.171 4.195 -0.024 RESID 21 (S): C 176.653 176.653 176.426 0.227 RESID 21 (S): CA 61.632 61.632 61.803 -0.171 RESID 21 (S): CB 62.389 62.389 62.779 -0.390 RESID 21 (S): H 8.526 8.526 8.213 0.313 RESID 22 (A): N 124.572 124.572 123.822 0.750 RESID 22 (A): HA 3.809 3.809 4.088 -0.279 RESID 22 (A): C 180.307 180.307 179.806 0.501 RESID 22 (A): CA 54.336 54.336 54.861 -0.525 RESID 22 (A): CB 16.820 16.820 18.304 -1.484 RESID 22 (A): H 7.130 7.130 7.793 -0.663 RESID 23 (I): N 118.436 118.436 118.159 0.277 RESID 23 (I): HA 3.585 3.585 3.816 -0.231 RESID 23 (I): C 177.684 177.684 177.776 -0.092 RESID 23 (I): CA 65.871 65.871 61.852 4.019 RESID 23 (I): CB 38.452 38.452 36.566 1.887 RESID 23 (I): H 7.750 7.750 7.994 -0.244 RESID 24 (A): N 122.987 122.987 122.743 0.244 RESID 24 (A): HA 3.920 3.920 4.045 -0.125 RESID 24 (A): C 180.335 180.335 179.243 1.092 RESID 24 (A): CA 56.102 56.102 55.541 0.561 RESID 24 (A): CB 18.334 18.334 18.382 -0.048 RESID 24 (A): H 8.730 8.730 8.403 0.327 RESID 25 (R): N 117.188 117.188 118.939 -1.751 RESID 25 (R): HA 4.022 4.022 4.287 -0.265 RESID 25 (R): C 178.559 178.559 178.361 0.198 RESID 25 (R): CA 59.066 59.066 58.869 0.197 RESID 25 (R): CB 29.954 29.954 30.332 -0.378 RESID 25 (R): H 7.511 7.511 7.827 -0.316 RESID 26 (M): N 117.388 117.388 119.166 -1.778 RESID 26 (M): HA 4.029 4.029 4.231 -0.202 RESID 26 (M): C 177.655 177.655 177.695 -0.040 RESID 26 (M): CA 58.926 58.926 58.672 0.254 RESID 26 (M): CB 34.267 34.267 33.056 1.211 RESID 26 (M): H 7.399 7.399 7.590 -0.191 RESID 27 (V): N 119.232 119.232 113.674 5.558 RESID 27 (V): HA 3.581 3.581 4.222 -0.641 RESID 27 (V): C 178.991 178.991 177.484 1.507 RESID 27 (V): CA 65.759 65.759 63.958 1.801 RESID 27 (V): CB 32.405 32.405 32.436 -0.031 RESID 27 (V): H 8.526 8.526 8.277 0.249 RESID 28 (G): N 108.996 108.996 107.786 1.210 RESID 28 (G): C 175.739 175.739 175.170 0.569 RESID 28 (G): CA 47.250 47.250 44.782 2.468 RESID 28 (G): H 8.663 8.663 7.731 0.932 RESID 29 (S): N 112.827 112.827 114.255 -1.428 RESID 29 (S): HA 4.291 4.291 4.356 -0.065 RESID 29 (S): C 173.701 173.701 173.691 0.010 RESID 29 (S): CA 57.352 57.352 59.658 -2.306 RESID 29 (S): CB 62.198 62.198 62.001 0.198 RESID 29 (S): H 7.948 7.948 7.943 0.005 RESID 30 (K): N 119.562 119.562 119.158 0.404 RESID 30 (K): H 6.655 6.655 8.011 -1.356 RESID 31 (T): N 111.264 111.264 115.433 -4.169 RESID 31 (T): HA 4.377 4.377 4.407 -0.030 RESID 31 (T): C 176.481 176.481 176.283 0.198 RESID 31 (T): CA 60.302 60.302 62.718 -2.416 RESID 31 (T): CB 72.012 72.012 69.609 2.403 RESID 31 (T): H 8.900 8.900 8.338 0.562 RESID 32 (V): N 121.079 121.079 123.531 -2.452 RESID 32 (V): HA 3.520 3.520 3.763 -0.243 RESID 32 (V): C 177.818 177.818 177.402 0.416 RESID 32 (V): CA 68.065 68.065 65.732 2.333 RESID 32 (V): CB 31.830 31.830 31.907 -0.077 RESID 32 (V): H 8.697 8.697 8.835 -0.138 RESID 33 (S): N 113.769 113.769 114.484 -0.715 RESID 33 (S): HA 3.995 3.995 4.111 -0.116 RESID 33 (S): C 177.346 177.346 176.650 0.696 RESID 33 (S): CA 61.640 61.640 61.322 0.318 RESID 33 (S): CB 62.431 62.431 62.597 -0.166 RESID 33 (S): H 8.334 8.334 8.068 0.266 RESID 34 (Q): N 120.084 120.084 121.376 -1.292 RESID 34 (Q): HA 4.303 4.303 4.202 0.101 RESID 34 (Q): C 180.343 180.343 178.250 2.093 RESID 34 (Q): CA 59.282 59.282 58.942 0.340 RESID 34 (Q): CB 29.562 29.562 28.273 1.290 RESID 34 (Q): H 7.781 7.781 8.043 -0.262 RESID 35 (C): N 120.950 120.950 117.328 3.622 RESID 35 (C): HA 4.459 4.459 4.515 -0.056 RESID 35 (C): C 175.170 175.170 176.596 -1.426 RESID 35 (C): CA 65.582 65.582 60.039 5.543 RESID 35 (C): CB 27.114 27.114 27.262 -0.148 RESID 35 (C): H 8.748 8.748 7.818 0.930 RESID 36 (K): N 120.488 120.488 120.926 -0.438 RESID 36 (K): HA 2.225 2.225 3.066 -0.841 RESID 36 (K): C 177.848 177.848 178.251 -0.403 RESID 36 (K): CA 59.461 59.461 59.310 0.151 RESID 36 (K): CB 31.934 31.934 32.227 -0.294 RESID 36 (K): H 7.790 7.790 7.753 0.037 RESID 37 (N): N 116.085 116.085 117.448 -1.363 RESID 37 (N): HA 4.424 4.424 4.602 -0.178 RESID 37 (N): C 177.149 177.149 177.278 -0.129 RESID 37 (N): CA 56.086 56.086 55.896 0.190 RESID 37 (N): CB 38.469 38.469 38.722 -0.253 RESID 37 (N): H 7.988 7.988 8.086 -0.098 RESID 38 (F): N 121.512 121.512 121.810 -0.298 RESID 38 (F): HA 3.580 3.580 4.115 -0.535 RESID 38 (F): C 175.968 175.968 176.990 -1.022 RESID 38 (F): CA 60.657 60.657 60.491 0.166 RESID 38 (F): CB 38.861 38.861 38.759 0.102 RESID 38 (F): H 8.117 8.117 7.970 0.147 RESID 39 (Y): N 114.465 114.465 119.516 -5.051 RESID 39 (Y): HA 3.667 3.667 3.620 0.047 RESID 39 (Y): CA 61.848 61.848 61.467 0.381 RESID 39 (Y): CB 38.720 38.720 37.761 0.959 RESID 39 (Y): H 7.723 7.723 7.585 0.138 RESID 48 (L): HA 4.087 4.087 4.000 0.087 RESID 48 (L): C 179.076 179.076 177.659 1.417 RESID 48 (L): CA 57.264 57.264 57.982 -0.718 RESID 48 (L): CB 41.152 41.152 41.409 -0.257 RESID 49 (D): N 118.908 118.908 118.701 0.207 RESID 49 (D): HA 4.697 4.697 4.311 0.386 RESID 49 (D): C 179.483 179.483 178.181 1.302 RESID 49 (D): CA 57.486 57.486 57.620 -0.133 RESID 49 (D): CB 39.078 39.078 40.864 -1.786 RESID 49 (D): H 8.630 8.630 8.723 -0.093 RESID 50 (E): N 122.261 122.261 119.396 2.865 RESID 50 (E): HA 4.122 4.122 4.188 -0.066 RESID 50 (E): C 179.120 179.120 178.884 0.236 RESID 50 (E): CA 59.381 59.381 58.624 0.757 RESID 50 (E): CB 29.183 29.183 29.844 -0.661 RESID 50 (E): H 7.906 7.906 7.606 0.300 RESID 51 (I): N 120.582 120.582 120.996 -0.414 RESID 51 (I): HA 3.794 3.794 3.707 0.087 RESID 51 (I): CA 64.729 64.729 65.468 -0.739 RESID 51 (I): CB 37.463 37.463 37.842 -0.379 RESID 51 (I): H 7.296 7.296 7.987 -0.691 RESID 52 (L): HA 4.088 4.088 4.315 -0.227 RESID 52 (L): C 180.091 180.091 179.395 0.696 RESID 52 (L): CA 57.851 57.851 56.841 1.010 RESID 52 (L): CB 41.165 41.165 40.739 0.426 RESID 53 (Q): N 121.069 121.069 119.470 1.599 RESID 53 (Q): HA 4.180 4.180 4.015 0.165 RESID 53 (Q): C 178.551 178.551 178.251 0.300 RESID 53 (Q): CA 58.801 58.801 58.779 0.022 RESID 53 (Q): CB 27.751 27.751 28.180 -0.429 RESID 53 (Q): H 8.075 8.075 7.650 0.425 RESID 54 (Q): N 119.983 119.983 118.238 1.745 RESID 54 (Q): HA 4.020 4.020 4.009 0.011 RESID 54 (Q): C 179.376 179.376 178.409 0.967 RESID 54 (Q): CA 58.832 58.832 58.554 0.278 RESID 54 (Q): CB 28.078 28.078 28.197 -0.119 RESID 54 (Q): H 7.900 7.900 8.416 -0.516 RESID 55 (H): N 120.410 120.410 120.007 0.403 RESID 55 (H): HA 4.314 4.314 4.159 0.155 RESID 55 (H): C 176.222 176.222 177.351 -1.129 RESID 55 (H): CA 60.002 60.002 59.292 0.710 RESID 55 (H): CB 28.163 28.163 30.122 -1.960 RESID 55 (H): H 8.637 8.637 8.063 0.574 RESID 56 (K): N 120.014 120.014 119.636 0.378 RESID 56 (K): HA 3.765 3.765 3.846 -0.081 RESID 56 (K): C 179.024 179.024 178.706 0.318 RESID 56 (K): CA 59.646 59.646 59.567 0.079 RESID 56 (K): CB 32.195 32.195 32.560 -0.366 RESID 56 (K): H 7.944 7.944 7.695 0.249 RESID 57 (L): N 119.352 119.352 116.921 2.431 RESID 57 (L): HA 4.054 4.054 4.085 -0.031 RESID 57 (L): C 179.386 179.386 179.217 0.169 RESID 57 (L): CA 57.646 57.646 58.184 -0.538 RESID 57 (L): CB 41.779 41.779 41.417 0.362 RESID 57 (L): H 7.870 7.870 8.114 -0.244 RESID 58 (K): N 121.054 121.054 119.020 2.034 RESID 58 (K): HA 3.968 3.968 4.022 -0.054 RESID 58 (K): C 178.872 178.872 178.713 0.159 RESID 58 (K): CA 59.306 59.306 58.831 0.475 RESID 58 (K): CB 32.253 32.253 32.162 0.091 RESID 58 (K): H 7.943 7.943 7.783 0.160 RESID 59 (M): N 117.676 117.676 120.665 -2.989 RESID 59 (M): HA 4.164 4.164 4.114 0.050 RESID 59 (M): C 179.131 179.131 177.875 1.256 RESID 59 (M): CA 57.271 57.271 57.893 -0.622 RESID 59 (M): CB 31.676 31.676 32.176 -0.500 RESID 59 (M): H 7.910 7.910 7.556 0.354 RESID 60 (E): N 120.695 120.695 117.284 3.411 RESID 60 (E): HA 4.000 4.000 3.981 0.019 RESID 60 (E): C 178.407 178.407 179.318 -0.911 RESID 60 (E): CA 59.278 59.278 59.003 0.275 RESID 60 (E): CB 29.469 29.469 28.752 0.717 RESID 60 (E): H 8.005 8.005 8.320 -0.315 RESID 61 (K): N 119.944 119.944 120.672 -0.728 RESID 61 (K): HA 4.074 4.074 3.999 0.075 RESID 61 (K): C 179.350 179.350 178.789 0.561 RESID 61 (K): CA 59.052 59.052 59.531 -0.479 RESID 61 (K): CB 32.241 32.241 32.548 -0.307 RESID 61 (K): H 7.993 7.993 7.602 0.391 RESID 62 (E): N 119.421 119.421 117.497 1.924 RESID 62 (E): HA 4.052 4.052 4.072 -0.020 RESID 62 (E): C 178.434 178.434 179.036 -0.602 RESID 62 (E): CA 58.578 58.578 58.896 -0.318 RESID 62 (E): CB 29.511 29.511 29.264 0.247 RESID 62 (E): H 8.011 8.011 7.918 0.093 RESID 63 (R): N 120.087 120.087 119.930 0.157 RESID 63 (R): HA 4.063 4.063 4.067 -0.004 RESID 63 (R): C 178.289 178.289 178.578 -0.289 RESID 63 (R): CA 58.729 58.729 59.239 -0.509 RESID 63 (R): CB 29.984 29.984 30.357 -0.373 RESID 63 (R): H 8.038 8.038 8.325 -0.287 RESID 64 (N): N 117.835 117.835 118.036 -0.201 RESID 64 (N): HA 4.526 4.526 4.563 -0.037 RESID 64 (N): C 176.397 176.397 176.408 -0.011 RESID 64 (N): CA 54.675 54.675 55.314 -0.639 RESID 64 (N): CB 38.495 38.495 38.320 0.175 RESID 64 (N): H 8.176 8.176 8.004 0.172 RESID 65 (A): N 122.797 122.797 121.493 1.304 RESID 65 (A): HA 4.204 4.204 4.226 -0.022 RESID 65 (A): C 178.776 178.776 179.070 -0.294 RESID 65 (A): CA 53.758 53.758 54.091 -0.333 RESID 65 (A): CB 18.769 18.769 18.877 -0.108 RESID 65 (A): H 7.883 7.883 7.584 0.299 RESID 66 (R): N 118.042 118.042 116.088 1.954 RESID 66 (R): HA 4.213 4.213 4.221 -0.008 RESID 66 (R): C 177.040 177.040 178.023 -0.983 RESID 66 (R): CA 57.070 57.070 57.115 -0.045 RESID 66 (R): CB 30.385 30.385 30.736 -0.351 RESID 66 (R): H 7.855 7.855 7.668 0.187 RESID 67 (R): N 120.431 120.431 118.836 1.595 RESID 67 (R): HA 4.214 4.214 4.313 -0.099 RESID 67 (R): C 176.547 176.547 176.062 0.485 RESID 67 (R): CA 56.886 56.886 55.063 1.823 RESID 67 (R): CB 30.325 30.325 29.746 0.579 RESID 67 (R): H 7.873 7.873 7.665 0.208 RESID 68 (K): N 121.690 121.690 120.950 0.740 RESID 68 (K): HA 4.265 4.265 4.185 0.080 RESID 68 (K): C 176.561 176.561 176.323 0.238 RESID 68 (K): CA 56.926 56.926 56.798 0.128 RESID 68 (K): CB 32.886 32.886 30.842 2.044 RESID 68 (K): H 8.040 8.040 7.523 0.517 RESID 69 (K): N 122.486 122.486 123.550 -1.064 RESID 69 (K): HA 4.269 4.269 4.316 -0.047 RESID 69 (K): C 176.383 176.383 175.694 0.689 RESID 69 (K): CA 56.500 56.500 56.537 -0.037 RESID 69 (K): CB 33.100 33.100 33.525 -0.425 RESID 69 (K): H 8.116 8.116 8.132 -0.016 RESID 70 (K): N 123.589 123.589 122.389 1.200 RESID 70 (K): HA 4.247 4.247 4.155 0.092 RESID 70 (K): C 175.618 175.618 176.723 -1.105 RESID 70 (K): CA 56.693 56.693 57.008 -0.315 RESID 70 (K): CB 33.089 33.089 32.161 0.928 RESID 70 (K): H 8.247 8.247 8.261 -0.014 N HA C CA CB H RESID 3 (E): -1.797 0.051 1.634 0.331 0.110 0.077 RESID 4 (E): 1.964 -0.008 0.539 0.674 0.414 -0.117 RESID 5 (E): 2.520 -0.186 0.487 0.962 2.501 0.080 RESID 6 (M): -2.016 -0.739 -0.504 2.661 1.611 -0.116 RESID 7 (G): -0.534 ----- 1.289 -0.014 ----- 0.174 RESID 8 (T): 2.742 -0.115 -0.265 0.672 -0.761 0.461 RESID 9 (A): -0.205 -0.204 0.327 0.447 -0.377 0.418 RESID 10 (K): -2.786 -0.145 0.461 2.133 -0.207 0.097 RESID 11 (K): 2.291 -0.069 0.167 0.929 0.203 -0.300 RESID 12 (G): 1.724 ----- -1.661 1.805 ----- 0.938 RESID 13 (L): 2.276 -0.503 -0.211 0.969 0.500 0.457 RESID 14 (L): 0.080 -0.210 1.683 1.178 -0.672 -0.683 RESID 15 (E): -0.444 -0.062 0.415 0.993 0.087 0.221 RESID 16 (H): -3.887 0.345 0.181 -2.087 1.666 0.793 RESID 17 (G): 4.264 ----- -1.400 0.807 ----- -0.394 RESID 18 (R): -1.835 -1.021 -0.474 -0.978 -2.037 -0.584 RESID 19 (N): -1.420 0.130 -0.625 -2.066 -0.190 -0.555 RESID 20 (W): -3.423 0.035 -0.563 -0.493 1.563 -0.877 RESID 21 (S): -1.827 -0.024 0.227 -0.171 -0.390 0.313 RESID 22 (A): 0.750 -0.279 0.501 -0.525 -1.484 -0.663 RESID 23 (I): 0.277 -0.231 -0.092 4.019 1.887 -0.244 RESID 24 (A): 0.244 -0.125 1.092 0.561 -0.048 0.327 RESID 25 (R): -1.751 -0.265 0.198 0.197 -0.378 -0.316 RESID 26 (M): -1.778 -0.202 -0.040 0.254 1.211 -0.191 RESID 27 (V): 5.558 -0.641 1.507 1.801 -0.031 0.249 RESID 28 (G): 1.210 ----- 0.569 2.468 ----- 0.932 RESID 29 (S): -1.428 -0.065 0.010 -2.306 0.198 0.005 RESID 30 (K): 0.404 ----- ----- ----- ----- -1.356 RESID 31 (T): -4.169 -0.030 0.198 -2.416 2.403 0.562 RESID 32 (V): -2.452 -0.243 0.416 2.333 -0.077 -0.138 RESID 33 (S): -0.715 -0.116 0.696 0.318 -0.166 0.266 RESID 34 (Q): -1.292 0.101 2.093 0.340 1.290 -0.262 RESID 35 (C): 3.622 -0.056 -1.426 5.543 -0.148 0.930 RESID 36 (K): -0.438 -0.841 -0.403 0.151 -0.294 0.037 RESID 37 (N): -1.363 -0.178 -0.129 0.190 -0.253 -0.098 RESID 38 (F): -0.298 -0.535 -1.022 0.166 0.102 0.147 RESID 39 (Y): -5.051 0.047 ----- 0.381 0.959 0.138 RESID 48 (L): ----- 0.087 1.417 -0.718 -0.257 ----- RESID 49 (D): 0.207 0.386 1.302 -0.133 -1.786 -0.093 RESID 50 (E): 2.865 -0.066 0.236 0.757 -0.661 0.300 RESID 51 (I): -0.414 0.087 ----- -0.739 -0.379 -0.691 RESID 52 (L): ----- -0.227 0.696 1.010 0.426 ----- RESID 53 (Q): 1.599 0.165 0.300 0.022 -0.429 0.425 RESID 54 (Q): 1.745 0.011 0.967 0.278 -0.119 -0.516 RESID 55 (H): 0.403 0.155 -1.129 0.710 -1.960 0.574 RESID 56 (K): 0.378 -0.081 0.318 0.079 -0.366 0.249 RESID 57 (L): 2.431 -0.031 0.169 -0.538 0.362 -0.244 RESID 58 (K): 2.034 -0.054 0.159 0.475 0.091 0.160 RESID 59 (M): -2.989 0.050 1.256 -0.622 -0.500 0.354 RESID 60 (E): 3.411 0.019 -0.911 0.275 0.717 -0.315 RESID 61 (K): -0.728 0.075 0.561 -0.479 -0.307 0.391 RESID 62 (E): 1.924 -0.020 -0.602 -0.318 0.247 0.093 RESID 63 (R): 0.157 -0.004 -0.289 -0.509 -0.373 -0.287 RESID 64 (N): -0.201 -0.037 -0.011 -0.639 0.175 0.172 RESID 65 (A): 1.304 -0.022 -0.294 -0.333 -0.108 0.299 RESID 66 (R): 1.954 -0.008 -0.983 -0.045 -0.351 0.187 RESID 67 (R): 1.595 -0.099 0.485 1.823 0.579 0.208 RESID 68 (K): 0.740 0.080 0.238 0.128 2.044 0.517 RESID 69 (K): -1.064 -0.047 0.689 -0.037 -0.425 -0.016 RESID 70 (K): 1.200 0.092 -1.105 -0.315 0.928 -0.014 DATA CS_STAT_INFO N RMS: 2.237 ppm Count: 59 Average Difference: -0.041 +/- 2.256 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 64 Average Difference: 0.097 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 58 Average Difference: -0.161 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 60 Average Difference: -0.341 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 56 Average Difference: -0.139 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 59 Average Difference: -0.059 +/- 0.467 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.814 -4.942 RESID 2 (T): HA 4.639 4.639 4.519 0.120 RESID 2 (T): C 175.858 175.858 175.403 0.455 RESID 2 (T): CA 59.992 59.992 62.203 -2.211 RESID 2 (T): CB 71.359 71.359 70.716 0.643 RESID 2 (T): H 9.423 9.423 8.290 1.133 RESID 3 (E): N 121.694 121.694 123.861 -2.167 RESID 3 (E): HA 4.019 4.019 4.004 0.015 RESID 3 (E): C 179.808 179.808 178.872 0.936 RESID 3 (E): CA 60.242 60.242 59.791 0.451 RESID 3 (E): CB 29.333 29.333 29.556 -0.223 RESID 3 (E): H 9.120 9.120 8.981 0.139 RESID 4 (E): N 120.617 120.617 118.777 1.840 RESID 4 (E): HA 4.102 4.102 4.107 -0.005 RESID 4 (E): C 179.604 179.604 178.743 0.861 RESID 4 (E): CA 59.903 59.903 59.495 0.408 RESID 4 (E): CB 29.169 29.169 29.210 -0.041 RESID 4 (E): H 8.735 8.735 8.640 0.095 RESID 5 (E): N 120.811 120.811 119.086 1.725 RESID 5 (E): HA 4.074 4.074 4.103 -0.029 RESID 5 (E): C 179.511 179.511 178.984 0.527 RESID 5 (E): CA 59.467 59.467 58.589 0.878 RESID 5 (E): CB 31.413 31.413 28.880 2.533 RESID 5 (E): H 7.887 7.887 7.969 -0.082 RESID 6 (M): N 117.260 117.260 120.255 -2.995 RESID 6 (M): HA 3.665 3.665 4.451 -0.786 RESID 6 (M): C 178.480 178.480 178.484 -0.004 RESID 6 (M): CA 60.134 60.134 58.794 1.340 RESID 6 (M): CB 33.059 33.059 32.832 0.227 RESID 6 (M): H 8.607 8.607 8.640 -0.033 RESID 7 (G): N 106.564 106.564 105.894 0.670 RESID 7 (G): C 177.376 177.376 175.831 1.545 RESID 7 (G): CA 47.332 47.332 47.270 0.062 RESID 7 (G): H 8.494 8.494 8.120 0.374 RESID 8 (T): N 121.127 121.127 118.947 2.180 RESID 8 (T): HA 3.956 3.956 4.179 -0.223 RESID 8 (T): C 175.895 175.895 176.106 -0.211 RESID 8 (T): CA 66.737 66.737 66.387 0.350 RESID 8 (T): CB 67.623 67.623 68.530 -0.907 RESID 8 (T): H 8.242 8.242 7.899 0.343 RESID 9 (A): N 125.226 125.226 125.548 -0.322 RESID 9 (A): HA 3.879 3.879 4.136 -0.257 RESID 9 (A): C 179.361 179.361 178.945 0.416 RESID 9 (A): CA 55.744 55.744 55.424 0.320 RESID 9 (A): CB 17.689 17.689 18.221 -0.532 RESID 9 (A): H 8.605 8.605 8.107 0.498 RESID 10 (K): N 116.449 116.449 118.981 -2.532 RESID 10 (K): HA 3.894 3.894 4.101 -0.207 RESID 10 (K): C 179.264 179.264 178.809 0.455 RESID 10 (K): CA 61.254 61.254 59.278 1.976 RESID 10 (K): CB 32.192 32.192 32.406 -0.214 RESID 10 (K): H 8.149 8.149 8.127 0.022 RESID 11 (K): N 121.248 121.248 118.901 2.347 RESID 11 (K): HA 4.027 4.027 4.119 -0.092 RESID 11 (K): C 179.168 179.168 179.046 0.122 RESID 11 (K): CA 59.611 59.611 58.644 0.967 RESID 11 (K): CB 32.109 32.109 31.985 0.124 RESID 11 (K): H 7.747 7.747 7.712 0.035 RESID 12 (G): N 108.727 108.727 106.752 1.975 RESID 12 (G): C 174.800 174.800 176.445 -1.645 RESID 12 (G): CA 49.019 49.019 47.074 1.945 RESID 12 (G): H 8.838 8.838 7.949 0.889 RESID 13 (L): N 124.189 124.189 122.214 1.975 RESID 13 (L): HA 4.089 4.089 4.333 -0.244 RESID 13 (L): C 179.023 179.023 179.007 0.016 RESID 13 (L): CA 57.479 57.479 56.518 0.961 RESID 13 (L): CB 42.555 42.555 41.770 0.784 RESID 13 (L): H 8.520 8.520 8.023 0.497 RESID 14 (L): N 119.512 119.512 119.432 0.080 RESID 14 (L): HA 3.958 3.958 4.150 -0.192 RESID 14 (L): C 178.844 178.844 177.384 1.460 RESID 14 (L): CA 57.935 57.935 56.776 1.159 RESID 14 (L): CB 41.665 41.665 42.143 -0.478 RESID 14 (L): H 7.322 7.322 7.950 -0.628 RESID 15 (E): N 117.254 117.254 117.479 -0.225 RESID 15 (E): HA 4.002 4.002 4.012 -0.010 RESID 15 (E): C 178.636 178.636 178.573 0.063 RESID 15 (E): CA 58.677 58.677 58.235 0.442 RESID 15 (E): CB 30.423 30.423 29.770 0.653 RESID 15 (E): H 7.940 7.940 7.692 0.248 RESID 16 (H): N 113.397 113.397 115.552 -2.155 RESID 16 (H): HA 4.766 4.766 4.456 0.310 RESID 16 (H): C 176.465 176.465 176.320 0.145 RESID 16 (H): CA 55.527 55.527 57.823 -2.296 RESID 16 (H): CB 32.394 32.394 32.008 0.387 RESID 16 (H): H 8.732 8.732 8.097 0.635 RESID 17 (G): N 112.392 112.392 107.114 5.278 RESID 17 (G): C 172.914 172.914 173.628 -0.714 RESID 17 (G): CA 45.731 45.731 44.514 1.216 RESID 17 (G): H 7.475 7.475 7.539 -0.064 RESID 18 (R): N 121.605 121.605 121.792 -0.187 RESID 18 (R): HA 2.685 2.685 3.782 -1.097 RESID 18 (R): C 174.673 174.673 174.766 -0.093 RESID 18 (R): CA 54.676 54.676 54.839 -0.163 RESID 18 (R): CB 27.770 27.770 28.117 -0.347 RESID 18 (R): H 7.805 7.805 8.275 -0.470 RESID 19 (N): N 118.725 118.725 120.408 -1.683 RESID 19 (N): HA 4.460 4.460 4.395 0.065 RESID 19 (N): C 175.272 175.272 175.434 -0.162 RESID 19 (N): CA 50.354 50.354 51.696 -1.342 RESID 19 (N): CB 37.174 37.174 38.377 -1.203 RESID 19 (N): H 6.939 6.939 7.494 -0.555 RESID 20 (W): N 123.054 123.054 126.140 -3.086 RESID 20 (W): HA 4.412 4.412 4.349 0.063 RESID 20 (W): C 177.950 177.950 178.212 -0.262 RESID 20 (W): CA 58.802 58.802 60.199 -1.397 RESID 20 (W): CB 30.600 30.600 28.995 1.605 RESID 20 (W): H 7.064 7.064 7.502 -0.438 RESID 21 (S): N 112.959 112.959 113.611 -0.652 RESID 21 (S): HA 4.171 4.171 4.188 -0.017 RESID 21 (S): C 176.653 176.653 176.270 0.383 RESID 21 (S): CA 61.632 61.632 61.270 0.362 RESID 21 (S): CB 62.389 62.389 62.621 -0.232 RESID 21 (S): H 8.526 8.526 8.268 0.258 RESID 22 (A): N 124.572 124.572 124.245 0.327 RESID 22 (A): HA 3.809 3.809 4.077 -0.268 RESID 22 (A): C 180.307 180.307 179.864 0.443 RESID 22 (A): CA 54.336 54.336 54.957 -0.621 RESID 22 (A): CB 16.820 16.820 18.174 -1.354 RESID 22 (A): H 7.130 7.130 7.712 -0.582 RESID 23 (I): N 118.436 118.436 117.843 0.593 RESID 23 (I): HA 3.585 3.585 3.884 -0.299 RESID 23 (I): C 177.684 177.684 177.743 -0.059 RESID 23 (I): CA 65.871 65.871 61.870 4.001 RESID 23 (I): CB 38.452 38.452 36.579 1.873 RESID 23 (I): H 7.750 7.750 7.986 -0.236 RESID 24 (A): N 122.987 122.987 122.599 0.388 RESID 24 (A): HA 3.920 3.920 4.244 -0.324 RESID 24 (A): C 180.335 180.335 179.549 0.786 RESID 24 (A): CA 56.102 56.102 55.304 0.798 RESID 24 (A): CB 18.334 18.334 18.379 -0.045 RESID 24 (A): H 8.730 8.730 8.376 0.354 RESID 25 (R): N 117.188 117.188 119.376 -2.188 RESID 25 (R): HA 4.022 4.022 4.424 -0.402 RESID 25 (R): C 178.559 178.559 178.253 0.306 RESID 25 (R): CA 59.066 59.066 58.334 0.732 RESID 25 (R): CB 29.954 29.954 30.088 -0.134 RESID 25 (R): H 7.511 7.511 7.842 -0.331 RESID 26 (M): N 117.388 117.388 119.520 -2.132 RESID 26 (M): HA 4.029 4.029 4.281 -0.252 RESID 26 (M): C 177.655 177.655 177.653 0.002 RESID 26 (M): CA 58.926 58.926 58.778 0.148 RESID 26 (M): CB 34.267 34.267 33.030 1.237 RESID 26 (M): H 7.399 7.399 7.737 -0.338 RESID 27 (V): N 119.232 119.232 113.764 5.468 RESID 27 (V): HA 3.581 3.581 4.216 -0.635 RESID 27 (V): C 178.991 178.991 177.436 1.555 RESID 27 (V): CA 65.759 65.759 63.935 1.824 RESID 27 (V): CB 32.405 32.405 32.486 -0.081 RESID 27 (V): H 8.526 8.526 8.210 0.316 RESID 28 (G): N 108.996 108.996 108.222 0.774 RESID 28 (G): C 175.739 175.739 175.008 0.731 RESID 28 (G): CA 47.250 47.250 44.743 2.507 RESID 28 (G): H 8.663 8.663 7.842 0.821 RESID 29 (S): N 112.827 112.827 113.738 -0.911 RESID 29 (S): HA 4.291 4.291 4.341 -0.050 RESID 29 (S): C 173.701 173.701 173.648 0.053 RESID 29 (S): CA 57.352 57.352 59.386 -2.034 RESID 29 (S): CB 62.198 62.198 62.059 0.139 RESID 29 (S): H 7.948 7.948 7.854 0.094 RESID 30 (K): N 119.562 119.562 117.936 1.626 RESID 30 (K): H 6.655 6.655 7.824 -1.169 RESID 31 (T): N 111.264 111.264 114.803 -3.539 RESID 31 (T): HA 4.377 4.377 4.374 0.003 RESID 31 (T): C 176.481 176.481 176.380 0.101 RESID 31 (T): CA 60.302 60.302 61.491 -1.189 RESID 31 (T): CB 72.012 72.012 69.672 2.340 RESID 31 (T): H 8.900 8.900 8.326 0.574 RESID 32 (V): N 121.079 121.079 126.145 -5.066 RESID 32 (V): HA 3.520 3.520 3.826 -0.306 RESID 32 (V): C 177.818 177.818 177.104 0.714 RESID 32 (V): CA 68.065 68.065 65.506 2.559 RESID 32 (V): CB 31.830 31.830 31.911 -0.081 RESID 32 (V): H 8.697 8.697 8.874 -0.177 RESID 33 (S): N 113.769 113.769 113.475 0.294 RESID 33 (S): HA 3.995 3.995 3.958 0.037 RESID 33 (S): C 177.346 177.346 176.675 0.671 RESID 33 (S): CA 61.640 61.640 61.268 0.372 RESID 33 (S): CB 62.431 62.431 62.693 -0.262 RESID 33 (S): H 8.334 8.334 8.099 0.235 RESID 34 (Q): N 120.084 120.084 120.010 0.074 RESID 34 (Q): HA 4.303 4.303 4.282 0.021 RESID 34 (Q): C 180.343 180.343 178.737 1.606 RESID 34 (Q): CA 59.282 59.282 58.991 0.291 RESID 34 (Q): CB 29.562 29.562 28.498 1.064 RESID 34 (Q): H 7.781 7.781 7.888 -0.107 RESID 35 (C): N 120.950 120.950 118.327 2.623 RESID 35 (C): HA 4.459 4.459 4.535 -0.076 RESID 35 (C): C 175.170 175.170 176.481 -1.311 RESID 35 (C): CA 65.582 65.582 60.378 5.204 RESID 35 (C): CB 27.114 27.114 27.439 -0.324 RESID 35 (C): H 8.748 8.748 7.862 0.886 RESID 36 (K): N 120.488 120.488 120.814 -0.326 RESID 36 (K): HA 2.225 2.225 3.641 -1.416 RESID 36 (K): C 177.848 177.848 178.517 -0.669 RESID 36 (K): CA 59.461 59.461 59.723 -0.262 RESID 36 (K): CB 31.934 31.934 32.067 -0.133 RESID 36 (K): H 7.790 7.790 8.115 -0.325 RESID 37 (N): N 116.085 116.085 117.326 -1.241 RESID 37 (N): HA 4.424 4.424 4.411 0.013 RESID 37 (N): C 177.149 177.149 177.633 -0.484 RESID 37 (N): CA 56.086 56.086 56.250 -0.164 RESID 37 (N): CB 38.469 38.469 38.456 0.013 RESID 37 (N): H 7.988 7.988 7.993 -0.005 RESID 38 (F): N 121.512 121.512 121.565 -0.053 RESID 38 (F): HA 3.580 3.580 3.965 -0.385 RESID 38 (F): C 175.968 175.968 176.244 -0.276 RESID 38 (F): CA 60.657 60.657 60.808 -0.151 RESID 38 (F): CB 38.861 38.861 38.435 0.426 RESID 38 (F): H 8.117 8.117 7.598 0.519 RESID 39 (Y): N 114.465 114.465 117.640 -3.175 RESID 39 (Y): HA 3.667 3.667 3.931 -0.264 RESID 39 (Y): CA 61.848 61.848 60.902 0.946 RESID 39 (Y): CB 38.720 38.720 39.206 -0.486 RESID 39 (Y): H 7.723 7.723 7.483 0.240 RESID 48 (L): HA 4.087 4.087 4.204 -0.117 RESID 48 (L): C 179.076 179.076 177.856 1.220 RESID 48 (L): CA 57.264 57.264 57.524 -0.260 RESID 48 (L): CB 41.152 41.152 41.377 -0.225 RESID 49 (D): N 118.908 118.908 119.345 -0.437 RESID 49 (D): HA 4.697 4.697 4.327 0.370 RESID 49 (D): C 179.483 179.483 178.235 1.248 RESID 49 (D): CA 57.486 57.486 57.747 -0.261 RESID 49 (D): CB 39.078 39.078 40.853 -1.775 RESID 49 (D): H 8.630 8.630 8.369 0.261 RESID 50 (E): N 122.261 122.261 119.647 2.614 RESID 50 (E): HA 4.122 4.122 4.107 0.015 RESID 50 (E): C 179.120 179.120 178.914 0.206 RESID 50 (E): CA 59.381 59.381 59.119 0.262 RESID 50 (E): CB 29.183 29.183 29.669 -0.486 RESID 50 (E): H 7.906 7.906 7.599 0.307 RESID 51 (I): N 120.582 120.582 120.784 -0.202 RESID 51 (I): HA 3.794 3.794 3.756 0.038 RESID 51 (I): CA 64.729 64.729 65.056 -0.327 RESID 51 (I): CB 37.463 37.463 37.810 -0.347 RESID 51 (I): H 7.296 7.296 7.385 -0.089 RESID 52 (L): HA 4.088 4.088 4.155 -0.067 RESID 52 (L): C 180.091 180.091 178.968 1.123 RESID 52 (L): CA 57.851 57.851 57.665 0.186 RESID 52 (L): CB 41.165 41.165 41.241 -0.076 RESID 53 (Q): N 121.069 121.069 118.719 2.350 RESID 53 (Q): HA 4.180 4.180 3.933 0.247 RESID 53 (Q): C 178.551 178.551 178.248 0.303 RESID 53 (Q): CA 58.801 58.801 59.157 -0.356 RESID 53 (Q): CB 27.751 27.751 28.617 -0.866 RESID 53 (Q): H 8.075 8.075 7.681 0.394 RESID 54 (Q): N 119.983 119.983 118.345 1.638 RESID 54 (Q): HA 4.020 4.020 3.995 0.025 RESID 54 (Q): C 179.376 179.376 178.222 1.154 RESID 54 (Q): CA 58.832 58.832 58.552 0.280 RESID 54 (Q): CB 28.078 28.078 27.970 0.108 RESID 54 (Q): H 7.900 7.900 8.044 -0.144 RESID 55 (H): N 120.410 120.410 119.737 0.673 RESID 55 (H): HA 4.314 4.314 4.135 0.179 RESID 55 (H): C 176.222 176.222 177.253 -1.031 RESID 55 (H): CA 60.002 60.002 59.892 0.110 RESID 55 (H): CB 28.163 28.163 30.044 -1.881 RESID 55 (H): H 8.637 8.637 7.986 0.651 RESID 56 (K): N 120.014 120.014 119.499 0.515 RESID 56 (K): HA 3.765 3.765 3.885 -0.120 RESID 56 (K): C 179.024 179.024 178.869 0.155 RESID 56 (K): CA 59.646 59.646 59.503 0.143 RESID 56 (K): CB 32.195 32.195 32.514 -0.319 RESID 56 (K): H 7.944 7.944 7.538 0.406 RESID 57 (L): N 119.352 119.352 116.727 2.625 RESID 57 (L): HA 4.054 4.054 4.177 -0.123 RESID 57 (L): C 179.386 179.386 178.950 0.436 RESID 57 (L): CA 57.646 57.646 57.750 -0.104 RESID 57 (L): CB 41.779 41.779 41.119 0.660 RESID 57 (L): H 7.870 7.870 8.032 -0.162 RESID 58 (K): N 121.054 121.054 120.169 0.885 RESID 58 (K): HA 3.968 3.968 3.920 0.048 RESID 58 (K): C 178.872 178.872 178.860 0.012 RESID 58 (K): CA 59.306 59.306 59.458 -0.152 RESID 58 (K): CB 32.253 32.253 32.106 0.147 RESID 58 (K): H 7.943 7.943 8.053 -0.110 RESID 59 (M): N 117.676 117.676 118.986 -1.310 RESID 59 (M): HA 4.164 4.164 4.093 0.071 RESID 59 (M): C 179.131 179.131 178.069 1.062 RESID 59 (M): CA 57.271 57.271 58.536 -1.265 RESID 59 (M): CB 31.676 31.676 32.555 -0.879 RESID 59 (M): H 7.910 7.910 7.463 0.447 RESID 60 (E): N 120.695 120.695 119.611 1.084 RESID 60 (E): HA 4.000 4.000 4.002 -0.002 RESID 60 (E): C 178.407 178.407 178.470 -0.063 RESID 60 (E): CA 59.278 59.278 59.506 -0.228 RESID 60 (E): CB 29.469 29.469 29.164 0.305 RESID 60 (E): H 8.005 8.005 8.061 -0.056 RESID 61 (K): N 119.944 119.944 118.357 1.587 RESID 61 (K): HA 4.074 4.074 4.013 0.061 RESID 61 (K): C 179.350 179.350 178.936 0.414 RESID 61 (K): CA 59.052 59.052 59.354 -0.302 RESID 61 (K): CB 32.241 32.241 32.228 0.013 RESID 61 (K): H 7.993 7.993 7.829 0.164 RESID 62 (E): N 119.421 119.421 118.287 1.134 RESID 62 (E): HA 4.052 4.052 4.155 -0.103 RESID 62 (E): C 178.434 178.434 178.686 -0.252 RESID 62 (E): CA 58.578 58.578 58.459 0.119 RESID 62 (E): CB 29.511 29.511 29.198 0.313 RESID 62 (E): H 8.011 8.011 7.791 0.220 RESID 63 (R): N 120.087 120.087 120.987 -0.900 RESID 63 (R): HA 4.063 4.063 4.020 0.043 RESID 63 (R): C 178.289 178.289 178.542 -0.253 RESID 63 (R): CA 58.729 58.729 59.501 -0.771 RESID 63 (R): CB 29.984 29.984 30.183 -0.199 RESID 63 (R): H 8.038 8.038 7.786 0.252 RESID 64 (N): N 117.835 117.835 117.786 0.049 RESID 64 (N): HA 4.526 4.526 4.486 0.040 RESID 64 (N): C 176.397 176.397 177.453 -1.056 RESID 64 (N): CA 54.675 54.675 55.827 -1.152 RESID 64 (N): CB 38.495 38.495 38.008 0.487 RESID 64 (N): H 8.176 8.176 7.782 0.394 RESID 65 (A): N 122.797 122.797 122.284 0.513 RESID 65 (A): HA 4.204 4.204 4.028 0.176 RESID 65 (A): C 178.776 178.776 178.240 0.536 RESID 65 (A): CA 53.758 53.758 54.875 -1.117 RESID 65 (A): CB 18.769 18.769 18.576 0.193 RESID 65 (A): H 7.883 7.883 7.718 0.165 RESID 66 (R): N 118.042 118.042 115.749 2.293 RESID 66 (R): HA 4.213 4.213 4.182 0.031 RESID 66 (R): C 177.040 177.040 179.160 -2.120 RESID 66 (R): CA 57.070 57.070 58.358 -1.288 RESID 66 (R): CB 30.385 30.385 30.209 0.176 RESID 66 (R): H 7.855 7.855 7.610 0.245 RESID 67 (R): N 120.431 120.431 117.846 2.585 RESID 67 (R): HA 4.214 4.214 4.425 -0.211 RESID 67 (R): C 176.547 176.547 177.118 -0.571 RESID 67 (R): CA 56.886 56.886 56.227 0.659 RESID 67 (R): CB 30.325 30.325 29.673 0.652 RESID 67 (R): H 7.873 7.873 7.905 -0.032 RESID 68 (K): N 121.690 121.690 118.340 3.350 RESID 68 (K): HA 4.265 4.265 4.492 -0.227 RESID 68 (K): C 176.561 176.561 175.461 1.100 RESID 68 (K): CA 56.926 56.926 54.484 2.442 RESID 68 (K): CB 32.886 32.886 32.248 0.638 RESID 68 (K): H 8.040 8.040 7.764 0.276 RESID 69 (K): N 122.486 122.486 122.104 0.382 RESID 69 (K): HA 4.269 4.269 4.068 0.201 RESID 69 (K): C 176.383 176.383 176.858 -0.475 RESID 69 (K): CA 56.500 56.500 57.651 -1.151 RESID 69 (K): CB 33.100 33.100 31.837 1.263 RESID 69 (K): H 8.116 8.116 7.358 0.758 RESID 70 (K): N 123.589 123.589 122.289 1.300 RESID 70 (K): HA 4.247 4.247 4.424 -0.177 RESID 70 (K): C 175.618 175.618 176.575 -0.957 RESID 70 (K): CA 56.693 56.693 56.116 0.577 RESID 70 (K): CB 33.089 33.089 32.968 0.121 RESID 70 (K): H 8.247 8.247 8.378 -0.131 N HA C CA CB H RESID 3 (E): -2.167 0.015 0.936 0.451 -0.223 0.139 RESID 4 (E): 1.840 -0.005 0.861 0.408 -0.041 0.095 RESID 5 (E): 1.725 -0.029 0.527 0.878 2.533 -0.082 RESID 6 (M): -2.995 -0.786 -0.004 1.340 0.227 -0.033 RESID 7 (G): 0.670 ----- 1.545 0.062 ----- 0.374 RESID 8 (T): 2.180 -0.223 -0.211 0.350 -0.907 0.343 RESID 9 (A): -0.322 -0.257 0.416 0.320 -0.532 0.498 RESID 10 (K): -2.532 -0.207 0.455 1.976 -0.214 0.022 RESID 11 (K): 2.347 -0.092 0.122 0.967 0.124 0.035 RESID 12 (G): 1.975 ----- -1.645 1.945 ----- 0.889 RESID 13 (L): 1.975 -0.244 0.016 0.961 0.784 0.497 RESID 14 (L): 0.080 -0.192 1.460 1.159 -0.478 -0.628 RESID 15 (E): -0.225 -0.010 0.063 0.442 0.653 0.248 RESID 16 (H): -2.155 0.310 0.145 -2.296 0.387 0.635 RESID 17 (G): 5.278 ----- -0.714 1.216 ----- -0.064 RESID 18 (R): -0.187 -1.097 -0.093 -0.163 -0.347 -0.470 RESID 19 (N): -1.683 0.065 -0.162 -1.342 -1.203 -0.555 RESID 20 (W): -3.086 0.063 -0.262 -1.397 1.605 -0.438 RESID 21 (S): -0.652 -0.017 0.383 0.362 -0.232 0.258 RESID 22 (A): 0.327 -0.268 0.443 -0.621 -1.354 -0.582 RESID 23 (I): 0.593 -0.299 -0.059 4.001 1.873 -0.236 RESID 24 (A): 0.388 -0.324 0.786 0.798 -0.045 0.354 RESID 25 (R): -2.188 -0.402 0.306 0.732 -0.134 -0.331 RESID 26 (M): -2.132 -0.252 0.002 0.148 1.237 -0.338 RESID 27 (V): 5.468 -0.635 1.555 1.824 -0.081 0.316 RESID 28 (G): 0.774 ----- 0.731 2.507 ----- 0.821 RESID 29 (S): -0.911 -0.050 0.053 -2.034 0.139 0.094 RESID 30 (K): 1.626 ----- ----- ----- ----- -1.169 RESID 31 (T): -3.539 0.003 0.101 -1.189 2.340 0.574 RESID 32 (V): -5.066 -0.306 0.714 2.559 -0.081 -0.177 RESID 33 (S): 0.294 0.037 0.671 0.372 -0.262 0.235 RESID 34 (Q): 0.074 0.021 1.606 0.291 1.064 -0.107 RESID 35 (C): 2.623 -0.076 -1.311 5.204 -0.324 0.886 RESID 36 (K): -0.326 -1.416 -0.669 -0.262 -0.133 -0.325 RESID 37 (N): -1.241 0.013 -0.484 -0.164 0.013 -0.005 RESID 38 (F): -0.053 -0.385 -0.276 -0.151 0.426 0.519 RESID 39 (Y): -3.175 -0.264 ----- 0.946 -0.486 0.240 RESID 48 (L): ----- -0.117 1.220 -0.260 -0.225 ----- RESID 49 (D): -0.437 0.370 1.248 -0.261 -1.775 0.261 RESID 50 (E): 2.614 0.015 0.206 0.262 -0.486 0.307 RESID 51 (I): -0.202 0.038 ----- -0.327 -0.347 -0.089 RESID 52 (L): ----- -0.067 1.123 0.186 -0.076 ----- RESID 53 (Q): 2.350 0.247 0.303 -0.356 -0.866 0.394 RESID 54 (Q): 1.638 0.025 1.154 0.280 0.108 -0.144 RESID 55 (H): 0.673 0.179 -1.031 0.110 -1.881 0.651 RESID 56 (K): 0.515 -0.120 0.155 0.143 -0.319 0.406 RESID 57 (L): 2.625 -0.123 0.436 -0.104 0.660 -0.162 RESID 58 (K): 0.885 0.048 0.012 -0.152 0.147 -0.110 RESID 59 (M): -1.310 0.071 1.062 -1.265 -0.879 0.447 RESID 60 (E): 1.084 -0.002 -0.063 -0.228 0.305 -0.056 RESID 61 (K): 1.587 0.061 0.414 -0.302 0.013 0.164 RESID 62 (E): 1.134 -0.103 -0.252 0.119 0.313 0.220 RESID 63 (R): -0.900 0.043 -0.253 -0.771 -0.199 0.252 RESID 64 (N): 0.049 0.040 -1.056 -1.152 0.487 0.394 RESID 65 (A): 0.513 0.176 0.536 -1.117 0.193 0.165 RESID 66 (R): 2.293 0.031 -2.120 -1.288 0.176 0.245 RESID 67 (R): 2.585 -0.211 -0.571 0.659 0.652 -0.032 RESID 68 (K): 3.350 -0.227 1.100 2.442 0.638 0.276 RESID 69 (K): 0.382 0.201 -0.475 -1.151 1.263 0.758 RESID 70 (K): 1.300 -0.177 -0.957 0.577 0.121 -0.131 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 59 Average Difference: -0.227 +/- 2.154 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 64 Average Difference: 0.119 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 58 Average Difference: -0.184 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 60 Average Difference: -0.274 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 56 Average Difference: -0.089 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 59 Average Difference: -0.134 +/- 0.420 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 118.546 -3.674 RESID 2 (T): HA 4.639 4.639 4.542 0.097 RESID 2 (T): C 175.858 175.858 175.370 0.488 RESID 2 (T): CA 59.992 59.992 61.448 -1.456 RESID 2 (T): CB 71.359 71.359 70.514 0.845 RESID 2 (T): H 9.423 9.423 8.362 1.061 RESID 3 (E): N 121.694 121.694 122.663 -0.969 RESID 3 (E): HA 4.019 4.019 4.100 -0.081 RESID 3 (E): C 179.808 179.808 178.602 1.206 RESID 3 (E): CA 60.242 60.242 59.900 0.342 RESID 3 (E): CB 29.333 29.333 29.780 -0.447 RESID 3 (E): H 9.120 9.120 8.945 0.175 RESID 4 (E): N 120.617 120.617 117.904 2.713 RESID 4 (E): HA 4.102 4.102 4.069 0.033 RESID 4 (E): C 179.604 179.604 178.941 0.663 RESID 4 (E): CA 59.903 59.903 59.400 0.503 RESID 4 (E): CB 29.169 29.169 29.245 -0.076 RESID 4 (E): H 8.735 8.735 8.800 -0.065 RESID 5 (E): N 120.811 120.811 118.317 2.494 RESID 5 (E): HA 4.074 4.074 4.258 -0.184 RESID 5 (E): C 179.511 179.511 178.885 0.626 RESID 5 (E): CA 59.467 59.467 58.249 1.218 RESID 5 (E): CB 31.413 31.413 29.115 2.298 RESID 5 (E): H 7.887 7.887 7.912 -0.025 RESID 6 (M): N 117.260 117.260 121.288 -4.028 RESID 6 (M): HA 3.665 3.665 4.528 -0.863 RESID 6 (M): C 178.480 178.480 178.628 -0.148 RESID 6 (M): CA 60.134 60.134 58.374 1.760 RESID 6 (M): CB 33.059 33.059 32.694 0.365 RESID 6 (M): H 8.607 8.607 8.726 -0.119 RESID 7 (G): N 106.564 106.564 105.187 1.377 RESID 7 (G): C 177.376 177.376 176.004 1.372 RESID 7 (G): CA 47.332 47.332 47.171 0.161 RESID 7 (G): H 8.494 8.494 8.382 0.112 RESID 8 (T): N 121.127 121.127 118.571 2.556 RESID 8 (T): HA 3.956 3.956 4.110 -0.154 RESID 8 (T): C 175.895 175.895 175.848 0.047 RESID 8 (T): CA 66.737 66.737 65.914 0.823 RESID 8 (T): CB 67.623 67.623 68.496 -0.873 RESID 8 (T): H 8.242 8.242 7.510 0.732 RESID 9 (A): N 125.226 125.226 124.626 0.600 RESID 9 (A): HA 3.879 3.879 4.054 -0.175 RESID 9 (A): C 179.361 179.361 179.092 0.269 RESID 9 (A): CA 55.744 55.744 55.295 0.449 RESID 9 (A): CB 17.689 17.689 17.875 -0.186 RESID 9 (A): H 8.605 8.605 8.352 0.253 RESID 10 (K): N 116.449 116.449 119.296 -2.847 RESID 10 (K): HA 3.894 3.894 4.114 -0.220 RESID 10 (K): C 179.264 179.264 178.711 0.553 RESID 10 (K): CA 61.254 61.254 59.266 1.988 RESID 10 (K): CB 32.192 32.192 32.362 -0.170 RESID 10 (K): H 8.149 8.149 8.005 0.144 RESID 11 (K): N 121.248 121.248 118.772 2.476 RESID 11 (K): HA 4.027 4.027 4.085 -0.058 RESID 11 (K): C 179.168 179.168 179.038 0.130 RESID 11 (K): CA 59.611 59.611 58.647 0.964 RESID 11 (K): CB 32.109 32.109 31.980 0.129 RESID 11 (K): H 7.747 7.747 7.794 -0.047 RESID 12 (G): N 108.727 108.727 107.391 1.336 RESID 12 (G): C 174.800 174.800 176.279 -1.479 RESID 12 (G): CA 49.019 49.019 47.180 1.839 RESID 12 (G): H 8.838 8.838 7.987 0.851 RESID 13 (L): N 124.189 124.189 122.381 1.808 RESID 13 (L): HA 4.089 4.089 4.367 -0.278 RESID 13 (L): C 179.023 179.023 179.156 -0.133 RESID 13 (L): CA 57.479 57.479 56.612 0.867 RESID 13 (L): CB 42.555 42.555 41.840 0.715 RESID 13 (L): H 8.520 8.520 8.079 0.441 RESID 14 (L): N 119.512 119.512 118.706 0.806 RESID 14 (L): HA 3.958 3.958 3.887 0.071 RESID 14 (L): C 178.844 178.844 176.680 2.164 RESID 14 (L): CA 57.935 57.935 57.364 0.572 RESID 14 (L): CB 41.665 41.665 41.990 -0.325 RESID 14 (L): H 7.322 7.322 7.991 -0.669 RESID 15 (E): N 117.254 117.254 116.532 0.722 RESID 15 (E): HA 4.002 4.002 3.884 0.118 RESID 15 (E): C 178.636 178.636 178.906 -0.270 RESID 15 (E): CA 58.677 58.677 58.123 0.554 RESID 15 (E): CB 30.423 30.423 30.345 0.078 RESID 15 (E): H 7.940 7.940 7.602 0.338 RESID 16 (H): N 113.397 113.397 115.921 -2.524 RESID 16 (H): HA 4.766 4.766 4.396 0.370 RESID 16 (H): C 176.465 176.465 176.314 0.151 RESID 16 (H): CA 55.527 55.527 57.959 -2.433 RESID 16 (H): CB 32.394 32.394 30.792 1.602 RESID 16 (H): H 8.732 8.732 8.082 0.650 RESID 17 (G): N 112.392 112.392 107.514 4.878 RESID 17 (G): C 172.914 172.914 174.332 -1.418 RESID 17 (G): CA 45.731 45.731 44.628 1.103 RESID 17 (G): H 7.475 7.475 7.482 -0.008 RESID 18 (R): N 121.605 121.605 122.219 -0.614 RESID 18 (R): HA 2.685 2.685 3.424 -0.739 RESID 18 (R): C 174.673 174.673 174.988 -0.315 RESID 18 (R): CA 54.676 54.676 54.900 -0.224 RESID 18 (R): CB 27.770 27.770 28.319 -0.549 RESID 18 (R): H 7.805 7.805 8.309 -0.504 RESID 19 (N): N 118.725 118.725 120.909 -2.184 RESID 19 (N): HA 4.460 4.460 4.567 -0.107 RESID 19 (N): C 175.272 175.272 175.389 -0.117 RESID 19 (N): CA 50.354 50.354 52.391 -2.037 RESID 19 (N): CB 37.174 37.174 36.852 0.322 RESID 19 (N): H 6.939 6.939 7.532 -0.593 RESID 20 (W): N 123.054 123.054 123.084 -0.030 RESID 20 (W): HA 4.412 4.412 4.323 0.089 RESID 20 (W): C 177.950 177.950 178.119 -0.169 RESID 20 (W): CA 58.802 58.802 60.788 -1.986 RESID 20 (W): CB 30.600 30.600 28.853 1.747 RESID 20 (W): H 7.064 7.064 7.627 -0.563 RESID 21 (S): N 112.959 112.959 113.559 -0.600 RESID 21 (S): HA 4.171 4.171 4.130 0.041 RESID 21 (S): C 176.653 176.653 176.278 0.375 RESID 21 (S): CA 61.632 61.632 61.121 0.511 RESID 21 (S): CB 62.389 62.389 62.364 0.025 RESID 21 (S): H 8.526 8.526 8.429 0.097 RESID 22 (A): N 124.572 124.572 124.366 0.206 RESID 22 (A): HA 3.809 3.809 4.085 -0.276 RESID 22 (A): C 180.307 180.307 179.530 0.777 RESID 22 (A): CA 54.336 54.336 54.548 -0.212 RESID 22 (A): CB 16.820 16.820 18.285 -1.465 RESID 22 (A): H 7.130 7.130 7.617 -0.487 RESID 23 (I): N 118.436 118.436 118.325 0.111 RESID 23 (I): HA 3.585 3.585 3.773 -0.188 RESID 23 (I): C 177.684 177.684 177.697 -0.013 RESID 23 (I): CA 65.871 65.871 61.776 4.095 RESID 23 (I): CB 38.452 38.452 36.527 1.925 RESID 23 (I): H 7.750 7.750 8.020 -0.270 RESID 24 (A): N 122.987 122.987 122.520 0.467 RESID 24 (A): HA 3.920 3.920 4.051 -0.131 RESID 24 (A): C 180.335 180.335 179.236 1.099 RESID 24 (A): CA 56.102 56.102 55.357 0.745 RESID 24 (A): CB 18.334 18.334 18.466 -0.132 RESID 24 (A): H 8.730 8.730 8.466 0.264 RESID 25 (R): N 117.188 117.188 118.798 -1.610 RESID 25 (R): HA 4.022 4.022 4.201 -0.179 RESID 25 (R): C 178.559 178.559 178.571 -0.012 RESID 25 (R): CA 59.066 59.066 58.519 0.547 RESID 25 (R): CB 29.954 29.954 30.203 -0.249 RESID 25 (R): H 7.511 7.511 7.700 -0.189 RESID 26 (M): N 117.388 117.388 119.213 -1.825 RESID 26 (M): HA 4.029 4.029 4.244 -0.215 RESID 26 (M): C 177.655 177.655 177.454 0.201 RESID 26 (M): CA 58.926 58.926 58.851 0.075 RESID 26 (M): CB 34.267 34.267 32.975 1.292 RESID 26 (M): H 7.399 7.399 7.609 -0.210 RESID 27 (V): N 119.232 119.232 114.776 4.456 RESID 27 (V): HA 3.581 3.581 4.268 -0.687 RESID 27 (V): C 178.991 178.991 177.604 1.387 RESID 27 (V): CA 65.759 65.759 64.168 1.591 RESID 27 (V): CB 32.405 32.405 32.122 0.283 RESID 27 (V): H 8.526 8.526 8.090 0.436 RESID 28 (G): N 108.996 108.996 107.484 1.512 RESID 28 (G): C 175.739 175.739 174.952 0.787 RESID 28 (G): CA 47.250 47.250 45.104 2.146 RESID 28 (G): H 8.663 8.663 7.781 0.882 RESID 29 (S): N 112.827 112.827 113.548 -0.721 RESID 29 (S): HA 4.291 4.291 4.230 0.061 RESID 29 (S): C 173.701 173.701 173.609 0.092 RESID 29 (S): CA 57.352 57.352 59.588 -2.236 RESID 29 (S): CB 62.198 62.198 62.206 -0.008 RESID 29 (S): H 7.948 7.948 7.934 0.014 RESID 30 (K): N 119.562 119.562 118.780 0.782 RESID 30 (K): H 6.655 6.655 7.995 -1.340 RESID 31 (T): N 111.264 111.264 118.279 -7.015 RESID 31 (T): HA 4.377 4.377 4.226 0.151 RESID 31 (T): C 176.481 176.481 176.354 0.127 RESID 31 (T): CA 60.302 60.302 62.844 -2.542 RESID 31 (T): CB 72.012 72.012 69.217 2.795 RESID 31 (T): H 8.900 8.900 8.308 0.592 RESID 32 (V): N 121.079 121.079 125.696 -4.617 RESID 32 (V): HA 3.520 3.520 3.813 -0.293 RESID 32 (V): C 177.818 177.818 177.328 0.490 RESID 32 (V): CA 68.065 68.065 65.811 2.254 RESID 32 (V): CB 31.830 31.830 31.730 0.100 RESID 32 (V): H 8.697 8.697 8.728 -0.031 RESID 33 (S): N 113.769 113.769 114.757 -0.988 RESID 33 (S): HA 3.995 3.995 4.118 -0.123 RESID 33 (S): C 177.346 177.346 176.890 0.456 RESID 33 (S): CA 61.640 61.640 62.137 -0.497 RESID 33 (S): CB 62.431 62.431 62.374 0.057 RESID 33 (S): H 8.334 8.334 8.322 0.012 RESID 34 (Q): N 120.084 120.084 120.965 -0.881 RESID 34 (Q): HA 4.303 4.303 4.283 0.020 RESID 34 (Q): C 180.343 180.343 178.189 2.154 RESID 34 (Q): CA 59.282 59.282 58.884 0.398 RESID 34 (Q): CB 29.562 29.562 28.335 1.227 RESID 34 (Q): H 7.781 7.781 8.155 -0.374 RESID 35 (C): N 120.950 120.950 117.367 3.583 RESID 35 (C): HA 4.459 4.459 4.379 0.080 RESID 35 (C): C 175.170 175.170 176.937 -1.767 RESID 35 (C): CA 65.582 65.582 60.310 5.272 RESID 35 (C): CB 27.114 27.114 26.899 0.214 RESID 35 (C): H 8.748 8.748 7.885 0.863 RESID 36 (K): N 120.488 120.488 120.642 -0.154 RESID 36 (K): HA 2.225 2.225 3.737 -1.512 RESID 36 (K): C 177.848 177.848 179.644 -1.796 RESID 36 (K): CA 59.461 59.461 59.116 0.345 RESID 36 (K): CB 31.934 31.934 31.878 0.056 RESID 36 (K): H 7.790 7.790 7.979 -0.189 RESID 37 (N): N 116.085 116.085 118.527 -2.442 RESID 37 (N): HA 4.424 4.424 4.665 -0.241 RESID 37 (N): C 177.149 177.149 177.482 -0.333 RESID 37 (N): CA 56.086 56.086 56.057 0.029 RESID 37 (N): CB 38.469 38.469 38.588 -0.119 RESID 37 (N): H 7.988 7.988 8.091 -0.103 RESID 38 (F): N 121.512 121.512 122.136 -0.624 RESID 38 (F): HA 3.580 3.580 3.850 -0.270 RESID 38 (F): C 175.968 175.968 176.904 -0.936 RESID 38 (F): CA 60.657 60.657 61.141 -0.484 RESID 38 (F): CB 38.861 38.861 38.413 0.448 RESID 38 (F): H 8.117 8.117 8.001 0.116 RESID 39 (Y): N 114.465 114.465 118.488 -4.023 RESID 39 (Y): HA 3.667 3.667 3.783 -0.116 RESID 39 (Y): CA 61.848 61.848 60.742 1.106 RESID 39 (Y): CB 38.720 38.720 37.985 0.735 RESID 39 (Y): H 7.723 7.723 7.817 -0.094 RESID 48 (L): HA 4.087 4.087 4.286 -0.199 RESID 48 (L): C 179.076 179.076 177.029 2.047 RESID 48 (L): CA 57.264 57.264 57.642 -0.377 RESID 48 (L): CB 41.152 41.152 41.458 -0.306 RESID 49 (D): N 118.908 118.908 117.902 1.006 RESID 49 (D): HA 4.697 4.697 4.309 0.388 RESID 49 (D): C 179.483 179.483 177.860 1.623 RESID 49 (D): CA 57.486 57.486 57.412 0.074 RESID 49 (D): CB 39.078 39.078 40.236 -1.158 RESID 49 (D): H 8.630 8.630 8.872 -0.242 RESID 50 (E): N 122.261 122.261 119.922 2.339 RESID 50 (E): HA 4.122 4.122 4.168 -0.045 RESID 50 (E): C 179.120 179.120 178.739 0.381 RESID 50 (E): CA 59.381 59.381 58.466 0.915 RESID 50 (E): CB 29.183 29.183 29.095 0.088 RESID 50 (E): H 7.906 7.906 8.293 -0.387 RESID 51 (I): N 120.582 120.582 121.652 -1.070 RESID 51 (I): HA 3.794 3.794 3.773 0.021 RESID 51 (I): CA 64.729 64.729 65.028 -0.300 RESID 51 (I): CB 37.463 37.463 37.982 -0.519 RESID 51 (I): H 7.296 7.296 7.415 -0.119 RESID 52 (L): HA 4.088 4.088 4.263 -0.175 RESID 52 (L): C 180.091 180.091 179.461 0.630 RESID 52 (L): CA 57.851 57.851 56.458 1.393 RESID 52 (L): CB 41.165 41.165 40.567 0.598 RESID 53 (Q): N 121.069 121.069 120.047 1.022 RESID 53 (Q): HA 4.180 4.180 4.022 0.158 RESID 53 (Q): C 178.551 178.551 178.268 0.283 RESID 53 (Q): CA 58.801 58.801 58.852 -0.051 RESID 53 (Q): CB 27.751 27.751 28.251 -0.500 RESID 53 (Q): H 8.075 8.075 8.120 -0.045 RESID 54 (Q): N 119.983 119.983 117.771 2.212 RESID 54 (Q): HA 4.020 4.020 4.048 -0.028 RESID 54 (Q): C 179.376 179.376 178.663 0.713 RESID 54 (Q): CA 58.832 58.832 58.435 0.397 RESID 54 (Q): CB 28.078 28.078 28.398 -0.320 RESID 54 (Q): H 7.900 7.900 8.161 -0.261 RESID 55 (H): N 120.410 120.410 119.549 0.861 RESID 55 (H): HA 4.314 4.314 4.229 0.085 RESID 55 (H): C 176.222 176.222 177.236 -1.014 RESID 55 (H): CA 60.002 60.002 59.300 0.702 RESID 55 (H): CB 28.163 28.163 29.690 -1.527 RESID 55 (H): H 8.637 8.637 8.095 0.542 RESID 56 (K): N 120.014 120.014 120.233 -0.219 RESID 56 (K): HA 3.765 3.765 3.932 -0.167 RESID 56 (K): C 179.024 179.024 178.565 0.459 RESID 56 (K): CA 59.646 59.646 59.633 0.013 RESID 56 (K): CB 32.195 32.195 32.407 -0.212 RESID 56 (K): H 7.944 7.944 7.673 0.271 RESID 57 (L): N 119.352 119.352 116.931 2.421 RESID 57 (L): HA 4.054 4.054 4.143 -0.089 RESID 57 (L): C 179.386 179.386 179.032 0.354 RESID 57 (L): CA 57.646 57.646 57.977 -0.331 RESID 57 (L): CB 41.779 41.779 41.265 0.514 RESID 57 (L): H 7.870 7.870 7.782 0.088 RESID 58 (K): N 121.054 121.054 120.003 1.051 RESID 58 (K): HA 3.968 3.968 4.001 -0.033 RESID 58 (K): C 178.872 178.872 178.678 0.194 RESID 58 (K): CA 59.306 59.306 59.114 0.192 RESID 58 (K): CB 32.253 32.253 32.180 0.073 RESID 58 (K): H 7.943 7.943 8.210 -0.267 RESID 59 (M): N 117.676 117.676 119.574 -1.898 RESID 59 (M): HA 4.164 4.164 4.213 -0.049 RESID 59 (M): C 179.131 179.131 178.171 0.960 RESID 59 (M): CA 57.271 57.271 57.638 -0.367 RESID 59 (M): CB 31.676 31.676 31.923 -0.247 RESID 59 (M): H 7.910 7.910 7.664 0.246 RESID 60 (E): N 120.695 120.695 118.715 1.980 RESID 60 (E): HA 4.000 4.000 4.025 -0.025 RESID 60 (E): C 178.407 178.407 178.917 -0.510 RESID 60 (E): CA 59.278 59.278 59.463 -0.185 RESID 60 (E): CB 29.469 29.469 29.165 0.304 RESID 60 (E): H 8.005 8.005 8.074 -0.069 RESID 61 (K): N 119.944 119.944 118.775 1.169 RESID 61 (K): HA 4.074 4.074 4.036 0.038 RESID 61 (K): C 179.350 179.350 179.099 0.251 RESID 61 (K): CA 59.052 59.052 59.288 -0.235 RESID 61 (K): CB 32.241 32.241 32.327 -0.086 RESID 61 (K): H 7.993 7.993 7.891 0.102 RESID 62 (E): N 119.421 119.421 118.962 0.459 RESID 62 (E): HA 4.052 4.052 4.102 -0.050 RESID 62 (E): C 178.434 178.434 178.591 -0.157 RESID 62 (E): CA 58.578 58.578 58.817 -0.239 RESID 62 (E): CB 29.511 29.511 29.188 0.323 RESID 62 (E): H 8.011 8.011 8.335 -0.324 RESID 63 (R): N 120.087 120.087 119.542 0.545 RESID 63 (R): HA 4.063 4.063 4.025 0.038 RESID 63 (R): C 178.289 178.289 178.010 0.279 RESID 63 (R): CA 58.729 58.729 59.048 -0.320 RESID 63 (R): CB 29.984 29.984 30.236 -0.252 RESID 63 (R): H 8.038 8.038 7.596 0.442 RESID 64 (N): N 117.835 117.835 116.418 1.417 RESID 64 (N): HA 4.526 4.526 4.542 -0.016 RESID 64 (N): C 176.397 176.397 177.689 -1.292 RESID 64 (N): CA 54.675 54.675 55.651 -0.976 RESID 64 (N): CB 38.495 38.495 38.431 0.063 RESID 64 (N): H 8.176 8.176 7.999 0.177 RESID 65 (A): N 122.797 122.797 123.083 -0.286 RESID 65 (A): HA 4.204 4.204 4.117 0.087 RESID 65 (A): C 178.776 178.776 179.521 -0.745 RESID 65 (A): CA 53.758 53.758 54.874 -1.116 RESID 65 (A): CB 18.769 18.769 18.616 0.153 RESID 65 (A): H 7.883 7.883 7.785 0.098 RESID 66 (R): N 118.042 118.042 115.119 2.923 RESID 66 (R): HA 4.213 4.213 4.207 0.006 RESID 66 (R): C 177.040 177.040 176.722 0.318 RESID 66 (R): CA 57.070 57.070 57.383 -0.313 RESID 66 (R): CB 30.385 30.385 30.233 0.152 RESID 66 (R): H 7.855 7.855 7.686 0.169 RESID 67 (R): N 120.431 120.431 118.024 2.407 RESID 67 (R): HA 4.214 4.214 4.534 -0.320 RESID 67 (R): C 176.547 176.547 176.725 -0.178 RESID 67 (R): CA 56.886 56.886 55.431 1.455 RESID 67 (R): CB 30.325 30.325 30.443 -0.118 RESID 67 (R): H 7.873 7.873 7.348 0.525 RESID 68 (K): N 121.690 121.690 119.481 2.209 RESID 68 (K): HA 4.265 4.265 4.246 0.019 RESID 68 (K): C 176.561 176.561 176.636 -0.075 RESID 68 (K): CA 56.926 56.926 57.248 -0.322 RESID 68 (K): CB 32.886 32.886 32.789 0.097 RESID 68 (K): H 8.040 8.040 7.898 0.142 RESID 69 (K): N 122.486 122.486 121.242 1.244 RESID 69 (K): HA 4.269 4.269 4.223 0.046 RESID 69 (K): C 176.383 176.383 176.179 0.204 RESID 69 (K): CA 56.500 56.500 56.559 -0.059 RESID 69 (K): CB 33.100 33.100 31.534 1.566 RESID 69 (K): H 8.116 8.116 7.839 0.277 RESID 70 (K): N 123.589 123.589 123.068 0.521 RESID 70 (K): HA 4.247 4.247 4.489 -0.242 RESID 70 (K): C 175.618 175.618 175.415 0.203 RESID 70 (K): CA 56.693 56.693 56.113 0.580 RESID 70 (K): CB 33.089 33.089 34.412 -1.323 RESID 70 (K): H 8.247 8.247 8.114 0.133 N HA C CA CB H RESID 3 (E): -0.969 -0.081 1.206 0.342 -0.447 0.175 RESID 4 (E): 2.713 0.033 0.663 0.503 -0.076 -0.065 RESID 5 (E): 2.494 -0.184 0.626 1.218 2.298 -0.025 RESID 6 (M): -4.028 -0.863 -0.148 1.760 0.365 -0.119 RESID 7 (G): 1.377 ----- 1.372 0.161 ----- 0.112 RESID 8 (T): 2.556 -0.154 0.047 0.823 -0.873 0.732 RESID 9 (A): 0.600 -0.175 0.269 0.449 -0.186 0.253 RESID 10 (K): -2.847 -0.220 0.553 1.988 -0.170 0.144 RESID 11 (K): 2.476 -0.058 0.130 0.964 0.129 -0.047 RESID 12 (G): 1.336 ----- -1.479 1.839 ----- 0.851 RESID 13 (L): 1.808 -0.278 -0.133 0.867 0.715 0.441 RESID 14 (L): 0.806 0.071 2.164 0.572 -0.325 -0.669 RESID 15 (E): 0.722 0.118 -0.270 0.554 0.078 0.338 RESID 16 (H): -2.524 0.370 0.151 -2.433 1.602 0.650 RESID 17 (G): 4.878 ----- -1.418 1.103 ----- -0.008 RESID 18 (R): -0.614 -0.739 -0.315 -0.224 -0.549 -0.504 RESID 19 (N): -2.184 -0.107 -0.117 -2.037 0.322 -0.593 RESID 20 (W): -0.030 0.089 -0.169 -1.986 1.747 -0.563 RESID 21 (S): -0.600 0.041 0.375 0.511 0.025 0.097 RESID 22 (A): 0.206 -0.276 0.777 -0.212 -1.465 -0.487 RESID 23 (I): 0.111 -0.188 -0.013 4.095 1.925 -0.270 RESID 24 (A): 0.467 -0.131 1.099 0.745 -0.132 0.264 RESID 25 (R): -1.610 -0.179 -0.012 0.547 -0.249 -0.189 RESID 26 (M): -1.825 -0.215 0.201 0.075 1.292 -0.210 RESID 27 (V): 4.456 -0.687 1.387 1.591 0.283 0.436 RESID 28 (G): 1.512 ----- 0.787 2.146 ----- 0.882 RESID 29 (S): -0.721 0.061 0.092 -2.236 -0.008 0.014 RESID 30 (K): 0.782 ----- ----- ----- ----- -1.340 RESID 31 (T): -7.015 0.151 0.127 -2.542 2.795 0.592 RESID 32 (V): -4.617 -0.293 0.490 2.254 0.100 -0.031 RESID 33 (S): -0.988 -0.123 0.456 -0.497 0.057 0.012 RESID 34 (Q): -0.881 0.020 2.154 0.398 1.227 -0.374 RESID 35 (C): 3.583 0.080 -1.767 5.272 0.214 0.863 RESID 36 (K): -0.154 -1.512 -1.796 0.345 0.056 -0.189 RESID 37 (N): -2.442 -0.241 -0.333 0.029 -0.119 -0.103 RESID 38 (F): -0.624 -0.270 -0.936 -0.484 0.448 0.116 RESID 39 (Y): -4.023 -0.116 ----- 1.106 0.735 -0.094 RESID 48 (L): ----- -0.199 2.047 -0.377 -0.306 ----- RESID 49 (D): 1.006 0.388 1.623 0.074 -1.158 -0.242 RESID 50 (E): 2.339 -0.045 0.381 0.915 0.088 -0.387 RESID 51 (I): -1.070 0.021 ----- -0.300 -0.519 -0.119 RESID 52 (L): ----- -0.175 0.630 1.393 0.598 ----- RESID 53 (Q): 1.022 0.158 0.283 -0.051 -0.500 -0.045 RESID 54 (Q): 2.212 -0.028 0.713 0.397 -0.320 -0.261 RESID 55 (H): 0.861 0.085 -1.014 0.702 -1.527 0.542 RESID 56 (K): -0.219 -0.167 0.459 0.013 -0.212 0.271 RESID 57 (L): 2.421 -0.089 0.354 -0.331 0.514 0.088 RESID 58 (K): 1.051 -0.033 0.194 0.192 0.073 -0.267 RESID 59 (M): -1.898 -0.049 0.960 -0.367 -0.247 0.246 RESID 60 (E): 1.980 -0.025 -0.510 -0.185 0.304 -0.069 RESID 61 (K): 1.169 0.038 0.251 -0.235 -0.086 0.102 RESID 62 (E): 0.459 -0.050 -0.157 -0.239 0.323 -0.324 RESID 63 (R): 0.545 0.038 0.279 -0.320 -0.252 0.442 RESID 64 (N): 1.417 -0.016 -1.292 -0.976 0.063 0.177 RESID 65 (A): -0.286 0.087 -0.745 -1.116 0.153 0.098 RESID 66 (R): 2.923 0.006 0.318 -0.313 0.152 0.169 RESID 67 (R): 2.407 -0.320 -0.178 1.455 -0.118 0.525 RESID 68 (K): 2.209 0.019 -0.075 -0.322 0.097 0.142 RESID 69 (K): 1.244 0.046 0.204 -0.059 1.566 0.277 RESID 70 (K): 0.521 -0.242 0.203 0.580 -1.323 0.133 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 59 Average Difference: -0.217 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 64 Average Difference: 0.121 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 58 Average Difference: -0.201 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 60 Average Difference: -0.311 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 56 Average Difference: -0.179 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 59 Average Difference: -0.062 +/- 0.426 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 118.385 -3.513 RESID 2 (T): HA 4.639 4.639 4.722 -0.083 RESID 2 (T): C 175.858 175.858 175.369 0.489 RESID 2 (T): CA 59.992 59.992 60.598 -0.606 RESID 2 (T): CB 71.359 71.359 70.807 0.552 RESID 2 (T): H 9.423 9.423 8.572 0.851 RESID 3 (E): N 121.694 121.694 121.599 0.095 RESID 3 (E): HA 4.019 4.019 4.035 -0.016 RESID 3 (E): C 179.808 179.808 178.571 1.237 RESID 3 (E): CA 60.242 60.242 59.347 0.895 RESID 3 (E): CB 29.333 29.333 29.351 -0.017 RESID 3 (E): H 9.120 9.120 8.893 0.227 RESID 4 (E): N 120.617 120.617 119.090 1.527 RESID 4 (E): HA 4.102 4.102 4.132 -0.030 RESID 4 (E): C 179.604 179.604 178.786 0.818 RESID 4 (E): CA 59.903 59.903 59.509 0.394 RESID 4 (E): CB 29.169 29.169 28.803 0.366 RESID 4 (E): H 8.735 8.735 8.688 0.047 RESID 5 (E): N 120.811 120.811 119.952 0.859 RESID 5 (E): HA 4.074 4.074 4.126 -0.052 RESID 5 (E): C 179.511 179.511 178.744 0.767 RESID 5 (E): CA 59.467 59.467 58.528 0.939 RESID 5 (E): CB 31.413 31.413 29.066 2.347 RESID 5 (E): H 7.887 7.887 8.082 -0.195 RESID 6 (M): N 117.260 117.260 120.552 -3.292 RESID 6 (M): HA 3.665 3.665 4.273 -0.608 RESID 6 (M): C 178.480 178.480 178.419 0.061 RESID 6 (M): CA 60.134 60.134 58.802 1.332 RESID 6 (M): CB 33.059 33.059 32.761 0.298 RESID 6 (M): H 8.607 8.607 8.452 0.155 RESID 7 (G): N 106.564 106.564 106.603 -0.039 RESID 7 (G): C 177.376 177.376 175.924 1.452 RESID 7 (G): CA 47.332 47.332 47.338 -0.006 RESID 7 (G): H 8.494 8.494 8.082 0.412 RESID 8 (T): N 121.127 121.127 118.603 2.524 RESID 8 (T): HA 3.956 3.956 4.035 -0.079 RESID 8 (T): C 175.895 175.895 176.155 -0.260 RESID 8 (T): CA 66.737 66.737 66.227 0.510 RESID 8 (T): CB 67.623 67.623 68.399 -0.776 RESID 8 (T): H 8.242 8.242 7.755 0.487 RESID 9 (A): N 125.226 125.226 124.856 0.370 RESID 9 (A): HA 3.879 3.879 4.023 -0.144 RESID 9 (A): C 179.361 179.361 179.115 0.246 RESID 9 (A): CA 55.744 55.744 55.336 0.408 RESID 9 (A): CB 17.689 17.689 17.938 -0.249 RESID 9 (A): H 8.605 8.605 8.218 0.387 RESID 10 (K): N 116.449 116.449 119.194 -2.745 RESID 10 (K): HA 3.894 3.894 4.092 -0.198 RESID 10 (K): C 179.264 179.264 178.784 0.480 RESID 10 (K): CA 61.254 61.254 59.244 2.010 RESID 10 (K): CB 32.192 32.192 32.379 -0.187 RESID 10 (K): H 8.149 8.149 8.073 0.076 RESID 11 (K): N 121.248 121.248 118.961 2.287 RESID 11 (K): HA 4.027 4.027 4.117 -0.090 RESID 11 (K): C 179.168 179.168 179.081 0.087 RESID 11 (K): CA 59.611 59.611 58.728 0.882 RESID 11 (K): CB 32.109 32.109 31.914 0.195 RESID 11 (K): H 7.747 7.747 7.748 -0.001 RESID 12 (G): N 108.727 108.727 106.515 2.212 RESID 12 (G): C 174.800 174.800 176.518 -1.718 RESID 12 (G): CA 49.019 49.019 47.114 1.905 RESID 12 (G): H 8.838 8.838 7.801 1.037 RESID 13 (L): N 124.189 124.189 122.243 1.946 RESID 13 (L): HA 4.089 4.089 4.328 -0.239 RESID 13 (L): C 179.023 179.023 179.154 -0.131 RESID 13 (L): CA 57.479 57.479 56.478 1.001 RESID 13 (L): CB 42.555 42.555 41.943 0.612 RESID 13 (L): H 8.520 8.520 7.905 0.615 RESID 14 (L): N 119.512 119.512 120.991 -1.479 RESID 14 (L): HA 3.958 3.958 4.302 -0.344 RESID 14 (L): C 178.844 178.844 179.073 -0.229 RESID 14 (L): CA 57.935 57.935 57.450 0.485 RESID 14 (L): CB 41.665 41.665 42.266 -0.601 RESID 14 (L): H 7.322 7.322 8.187 -0.865 RESID 15 (E): N 117.254 117.254 119.486 -2.232 RESID 15 (E): HA 4.002 4.002 4.195 -0.193 RESID 15 (E): C 178.636 178.636 178.090 0.546 RESID 15 (E): CA 58.677 58.677 58.775 -0.098 RESID 15 (E): CB 30.423 30.423 29.595 0.828 RESID 15 (E): H 7.940 7.940 8.109 -0.169 RESID 16 (H): N 113.397 113.397 115.430 -2.033 RESID 16 (H): HA 4.766 4.766 4.549 0.217 RESID 16 (H): C 176.465 176.465 175.659 0.806 RESID 16 (H): CA 55.527 55.527 57.859 -2.333 RESID 16 (H): CB 32.394 32.394 32.717 -0.322 RESID 16 (H): H 8.732 8.732 8.047 0.685 RESID 17 (G): N 112.392 112.392 105.767 6.625 RESID 17 (G): C 172.914 172.914 174.354 -1.440 RESID 17 (G): CA 45.731 45.731 44.199 1.532 RESID 17 (G): H 7.475 7.475 7.868 -0.393 RESID 18 (R): N 121.605 121.605 121.474 0.131 RESID 18 (R): HA 2.685 2.685 3.220 -0.535 RESID 18 (R): C 174.673 174.673 175.051 -0.378 RESID 18 (R): CA 54.676 54.676 55.218 -0.542 RESID 18 (R): CB 27.770 27.770 29.016 -1.246 RESID 18 (R): H 7.805 7.805 8.153 -0.348 RESID 19 (N): N 118.725 118.725 119.023 -0.298 RESID 19 (N): HA 4.460 4.460 4.394 0.066 RESID 19 (N): C 175.272 175.272 175.369 -0.097 RESID 19 (N): CA 50.354 50.354 51.838 -1.484 RESID 19 (N): CB 37.174 37.174 36.530 0.644 RESID 19 (N): H 6.939 6.939 7.845 -0.906 RESID 20 (W): N 123.054 123.054 125.350 -2.296 RESID 20 (W): HA 4.412 4.412 4.445 -0.033 RESID 20 (W): C 177.950 177.950 178.326 -0.376 RESID 20 (W): CA 58.802 58.802 59.098 -0.296 RESID 20 (W): CB 30.600 30.600 29.119 1.481 RESID 20 (W): H 7.064 7.064 7.942 -0.878 RESID 21 (S): N 112.959 112.959 115.927 -2.968 RESID 21 (S): HA 4.171 4.171 4.154 0.017 RESID 21 (S): C 176.653 176.653 176.477 0.176 RESID 21 (S): CA 61.632 61.632 61.753 -0.121 RESID 21 (S): CB 62.389 62.389 62.691 -0.302 RESID 21 (S): H 8.526 8.526 8.140 0.386 RESID 22 (A): N 124.572 124.572 124.124 0.448 RESID 22 (A): HA 3.809 3.809 4.044 -0.235 RESID 22 (A): C 180.307 180.307 179.752 0.555 RESID 22 (A): CA 54.336 54.336 54.823 -0.487 RESID 22 (A): CB 16.820 16.820 18.128 -1.308 RESID 22 (A): H 7.130 7.130 7.918 -0.788 RESID 23 (I): N 118.436 118.436 118.088 0.348 RESID 23 (I): HA 3.585 3.585 3.890 -0.305 RESID 23 (I): C 177.684 177.684 177.624 0.060 RESID 23 (I): CA 65.871 65.871 61.628 4.243 RESID 23 (I): CB 38.452 38.452 36.698 1.754 RESID 23 (I): H 7.750 7.750 7.625 0.125 RESID 24 (A): N 122.987 122.987 122.113 0.874 RESID 24 (A): HA 3.920 3.920 4.145 -0.225 RESID 24 (A): C 180.335 180.335 178.887 1.448 RESID 24 (A): CA 56.102 56.102 55.082 1.020 RESID 24 (A): CB 18.334 18.334 18.279 0.055 RESID 24 (A): H 8.730 8.730 8.375 0.355 RESID 25 (R): N 117.188 117.188 118.127 -0.939 RESID 25 (R): HA 4.022 4.022 4.134 -0.112 RESID 25 (R): C 178.559 178.559 178.034 0.525 RESID 25 (R): CA 59.066 59.066 59.344 -0.278 RESID 25 (R): CB 29.954 29.954 30.321 -0.367 RESID 25 (R): H 7.511 7.511 7.777 -0.266 RESID 26 (M): N 117.388 117.388 118.512 -1.124 RESID 26 (M): HA 4.029 4.029 4.265 -0.236 RESID 26 (M): C 177.655 177.655 177.956 -0.301 RESID 26 (M): CA 58.926 58.926 58.731 0.195 RESID 26 (M): CB 34.267 34.267 33.120 1.147 RESID 26 (M): H 7.399 7.399 7.410 -0.011 RESID 27 (V): N 119.232 119.232 114.607 4.625 RESID 27 (V): HA 3.581 3.581 4.134 -0.553 RESID 27 (V): C 178.991 178.991 177.575 1.416 RESID 27 (V): CA 65.759 65.759 64.525 1.234 RESID 27 (V): CB 32.405 32.405 32.242 0.163 RESID 27 (V): H 8.526 8.526 8.391 0.135 RESID 28 (G): N 108.996 108.996 107.276 1.720 RESID 28 (G): C 175.739 175.739 175.008 0.731 RESID 28 (G): CA 47.250 47.250 45.670 1.579 RESID 28 (G): H 8.663 8.663 8.163 0.500 RESID 29 (S): N 112.827 112.827 112.925 -0.098 RESID 29 (S): HA 4.291 4.291 4.238 0.053 RESID 29 (S): C 173.701 173.701 174.086 -0.385 RESID 29 (S): CA 57.352 57.352 59.690 -2.338 RESID 29 (S): CB 62.198 62.198 61.779 0.419 RESID 29 (S): H 7.948 7.948 7.942 0.006 RESID 30 (K): N 119.562 119.562 119.762 -0.200 RESID 30 (K): H 6.655 6.655 7.654 -0.999 RESID 31 (T): N 111.264 111.264 115.761 -4.497 RESID 31 (T): HA 4.377 4.377 4.580 -0.203 RESID 31 (T): C 176.481 176.481 175.226 1.255 RESID 31 (T): CA 60.302 60.302 60.848 -0.546 RESID 31 (T): CB 72.012 72.012 71.398 0.614 RESID 31 (T): H 8.900 8.900 8.134 0.766 RESID 32 (V): N 121.079 121.079 125.464 -4.385 RESID 32 (V): HA 3.520 3.520 3.877 -0.357 RESID 32 (V): C 177.818 177.818 177.760 0.058 RESID 32 (V): CA 68.065 68.065 65.213 2.852 RESID 32 (V): CB 31.830 31.830 31.827 0.003 RESID 32 (V): H 8.697 8.697 8.694 0.003 RESID 33 (S): N 113.769 113.769 114.399 -0.630 RESID 33 (S): HA 3.995 3.995 4.186 -0.191 RESID 33 (S): C 177.346 177.346 176.421 0.925 RESID 33 (S): CA 61.640 61.640 61.622 0.018 RESID 33 (S): CB 62.431 62.431 62.672 -0.241 RESID 33 (S): H 8.334 8.334 8.552 -0.218 RESID 34 (Q): N 120.084 120.084 118.970 1.114 RESID 34 (Q): HA 4.303 4.303 4.246 0.057 RESID 34 (Q): C 180.343 180.343 178.256 2.087 RESID 34 (Q): CA 59.282 59.282 58.526 0.756 RESID 34 (Q): CB 29.562 29.562 28.195 1.367 RESID 34 (Q): H 7.781 7.781 7.936 -0.155 RESID 35 (C): N 120.950 120.950 120.308 0.642 RESID 35 (C): HA 4.459 4.459 4.148 0.311 RESID 35 (C): C 175.170 175.170 176.071 -0.901 RESID 35 (C): CA 65.582 65.582 60.595 4.987 RESID 35 (C): CB 27.114 27.114 27.088 0.026 RESID 35 (C): H 8.748 8.748 7.863 0.885 RESID 36 (K): N 120.488 120.488 120.523 -0.035 RESID 36 (K): HA 2.225 2.225 2.467 -0.242 RESID 36 (K): C 177.848 177.848 178.380 -0.532 RESID 36 (K): CA 59.461 59.461 58.638 0.823 RESID 36 (K): CB 31.934 31.934 31.777 0.157 RESID 36 (K): H 7.790 7.790 7.539 0.251 RESID 37 (N): N 116.085 116.085 117.558 -1.473 RESID 37 (N): HA 4.424 4.424 3.769 0.655 RESID 37 (N): C 177.149 177.149 176.610 0.539 RESID 37 (N): CA 56.086 56.086 54.939 1.147 RESID 37 (N): CB 38.469 38.469 38.088 0.381 RESID 37 (N): H 7.988 7.988 7.940 0.048 RESID 38 (F): N 121.512 121.512 120.204 1.308 RESID 38 (F): HA 3.580 3.580 3.733 -0.153 RESID 38 (F): C 175.968 175.968 176.847 -0.879 RESID 38 (F): CA 60.657 60.657 60.996 -0.339 RESID 38 (F): CB 38.861 38.861 38.328 0.533 RESID 38 (F): H 8.117 8.117 7.556 0.561 RESID 39 (Y): N 114.465 114.465 118.606 -4.141 RESID 39 (Y): HA 3.667 3.667 3.912 -0.245 RESID 39 (Y): CA 61.848 61.848 61.269 0.579 RESID 39 (Y): CB 38.720 38.720 38.693 0.028 RESID 39 (Y): H 7.723 7.723 7.449 0.274 RESID 48 (L): HA 4.087 4.087 4.271 -0.184 RESID 48 (L): C 179.076 179.076 177.601 1.475 RESID 48 (L): CA 57.264 57.264 56.648 0.616 RESID 48 (L): CB 41.152 41.152 41.469 -0.317 RESID 49 (D): N 118.908 118.908 118.772 0.136 RESID 49 (D): HA 4.697 4.697 4.472 0.225 RESID 49 (D): C 179.483 179.483 177.926 1.557 RESID 49 (D): CA 57.486 57.486 57.486 0.000 RESID 49 (D): CB 39.078 39.078 41.034 -1.956 RESID 49 (D): H 8.630 8.630 8.359 0.271 RESID 50 (E): N 122.261 122.261 119.237 3.024 RESID 50 (E): HA 4.122 4.122 4.108 0.014 RESID 50 (E): C 179.120 179.120 178.688 0.432 RESID 50 (E): CA 59.381 59.381 59.149 0.232 RESID 50 (E): CB 29.183 29.183 29.569 -0.386 RESID 50 (E): H 7.906 7.906 7.682 0.224 RESID 51 (I): N 120.582 120.582 120.270 0.312 RESID 51 (I): HA 3.794 3.794 3.863 -0.069 RESID 51 (I): CA 64.729 64.729 64.672 0.057 RESID 51 (I): CB 37.463 37.463 37.628 -0.165 RESID 51 (I): H 7.296 7.296 7.538 -0.242 RESID 52 (L): HA 4.088 4.088 4.277 -0.189 RESID 52 (L): C 180.091 180.091 179.501 0.590 RESID 52 (L): CA 57.851 57.851 57.463 0.388 RESID 52 (L): CB 41.165 41.165 40.703 0.463 RESID 53 (Q): N 121.069 121.069 119.395 1.674 RESID 53 (Q): HA 4.180 4.180 4.029 0.151 RESID 53 (Q): C 178.551 178.551 178.324 0.227 RESID 53 (Q): CA 58.801 58.801 58.776 0.025 RESID 53 (Q): CB 27.751 27.751 28.137 -0.387 RESID 53 (Q): H 8.075 8.075 7.751 0.324 RESID 54 (Q): N 119.983 119.983 118.013 1.970 RESID 54 (Q): HA 4.020 4.020 4.016 0.004 RESID 54 (Q): C 179.376 179.376 178.592 0.784 RESID 54 (Q): CA 58.832 58.832 58.507 0.325 RESID 54 (Q): CB 28.078 28.078 28.198 -0.121 RESID 54 (Q): H 7.900 7.900 8.291 -0.391 RESID 55 (H): N 120.410 120.410 120.449 -0.039 RESID 55 (H): HA 4.314 4.314 4.190 0.124 RESID 55 (H): C 176.222 176.222 177.305 -1.083 RESID 55 (H): CA 60.002 60.002 59.580 0.422 RESID 55 (H): CB 28.163 28.163 29.918 -1.755 RESID 55 (H): H 8.637 8.637 8.094 0.543 RESID 56 (K): N 120.014 120.014 119.291 0.723 RESID 56 (K): HA 3.765 3.765 3.933 -0.168 RESID 56 (K): C 179.024 179.024 178.832 0.192 RESID 56 (K): CA 59.646 59.646 59.412 0.234 RESID 56 (K): CB 32.195 32.195 32.689 -0.494 RESID 56 (K): H 7.944 7.944 7.599 0.345 RESID 57 (L): N 119.352 119.352 116.538 2.814 RESID 57 (L): HA 4.054 4.054 4.189 -0.135 RESID 57 (L): C 179.386 179.386 178.780 0.606 RESID 57 (L): CA 57.646 57.646 58.100 -0.454 RESID 57 (L): CB 41.779 41.779 41.337 0.442 RESID 57 (L): H 7.870 7.870 8.084 -0.214 RESID 58 (K): N 121.054 121.054 119.650 1.404 RESID 58 (K): HA 3.968 3.968 3.905 0.063 RESID 58 (K): C 178.872 178.872 179.029 -0.157 RESID 58 (K): CA 59.306 59.306 59.471 -0.165 RESID 58 (K): CB 32.253 32.253 32.145 0.108 RESID 58 (K): H 7.943 7.943 7.698 0.245 RESID 59 (M): N 117.676 117.676 116.718 0.958 RESID 59 (M): HA 4.164 4.164 4.177 -0.013 RESID 59 (M): C 179.131 179.131 178.535 0.596 RESID 59 (M): CA 57.271 57.271 58.426 -1.155 RESID 59 (M): CB 31.676 31.676 32.417 -0.741 RESID 59 (M): H 7.910 7.910 7.808 0.102 RESID 60 (E): N 120.695 120.695 120.735 -0.040 RESID 60 (E): HA 4.000 4.000 4.037 -0.037 RESID 60 (E): C 178.407 178.407 178.628 -0.221 RESID 60 (E): CA 59.278 59.278 59.707 -0.429 RESID 60 (E): CB 29.469 29.469 29.887 -0.418 RESID 60 (E): H 8.005 8.005 7.718 0.287 RESID 61 (K): N 119.944 119.944 118.423 1.521 RESID 61 (K): HA 4.074 4.074 4.064 0.010 RESID 61 (K): C 179.350 179.350 179.105 0.245 RESID 61 (K): CA 59.052 59.052 59.252 -0.200 RESID 61 (K): CB 32.241 32.241 32.351 -0.110 RESID 61 (K): H 7.993 7.993 8.017 -0.024 RESID 62 (E): N 119.421 119.421 118.528 0.893 RESID 62 (E): HA 4.052 4.052 4.079 -0.027 RESID 62 (E): C 178.434 178.434 178.551 -0.117 RESID 62 (E): CA 58.578 58.578 58.821 -0.243 RESID 62 (E): CB 29.511 29.511 29.050 0.461 RESID 62 (E): H 8.011 8.011 8.125 -0.114 RESID 63 (R): N 120.087 120.087 120.787 -0.700 RESID 63 (R): HA 4.063 4.063 4.027 0.036 RESID 63 (R): C 178.289 178.289 178.392 -0.103 RESID 63 (R): CA 58.729 58.729 59.153 -0.424 RESID 63 (R): CB 29.984 29.984 30.202 -0.218 RESID 63 (R): H 8.038 8.038 7.675 0.363 RESID 64 (N): N 117.835 117.835 117.690 0.145 RESID 64 (N): HA 4.526 4.526 4.429 0.097 RESID 64 (N): C 176.397 176.397 177.040 -0.643 RESID 64 (N): CA 54.675 54.675 56.417 -1.742 RESID 64 (N): CB 38.495 38.495 38.394 0.101 RESID 64 (N): H 8.176 8.176 8.037 0.139 RESID 65 (A): N 122.797 122.797 122.358 0.439 RESID 65 (A): HA 4.204 4.204 4.151 0.053 RESID 65 (A): C 178.776 178.776 179.456 -0.680 RESID 65 (A): CA 53.758 53.758 55.057 -1.299 RESID 65 (A): CB 18.769 18.769 18.587 0.182 RESID 65 (A): H 7.883 7.883 7.948 -0.065 RESID 66 (R): N 118.042 118.042 116.946 1.096 RESID 66 (R): HA 4.213 4.213 4.142 0.071 RESID 66 (R): C 177.040 177.040 178.144 -1.104 RESID 66 (R): CA 57.070 57.070 58.369 -1.299 RESID 66 (R): CB 30.385 30.385 30.184 0.201 RESID 66 (R): H 7.855 7.855 7.808 0.047 RESID 67 (R): N 120.431 120.431 117.689 2.742 RESID 67 (R): HA 4.214 4.214 4.467 -0.253 RESID 67 (R): C 176.547 176.547 175.156 1.391 RESID 67 (R): CA 56.886 56.886 54.646 2.240 RESID 67 (R): CB 30.325 30.325 29.841 0.484 RESID 67 (R): H 7.873 7.873 7.719 0.154 RESID 68 (K): N 121.690 121.690 117.743 3.947 RESID 68 (K): HA 4.265 4.265 3.986 0.279 RESID 68 (K): C 176.561 176.561 175.715 0.846 RESID 68 (K): CA 56.926 56.926 57.566 -0.640 RESID 68 (K): CB 32.886 32.886 30.683 2.203 RESID 68 (K): H 8.040 8.040 7.620 0.420 RESID 69 (K): N 122.486 122.486 120.164 2.322 RESID 69 (K): HA 4.269 4.269 4.378 -0.109 RESID 69 (K): C 176.383 176.383 175.880 0.503 RESID 69 (K): CA 56.500 56.500 55.449 1.051 RESID 69 (K): CB 33.100 33.100 30.688 2.413 RESID 69 (K): H 8.116 8.116 7.814 0.302 RESID 70 (K): N 123.589 123.589 120.808 2.781 RESID 70 (K): HA 4.247 4.247 4.585 -0.338 RESID 70 (K): C 175.618 175.618 174.672 0.946 RESID 70 (K): CA 56.693 56.693 54.664 2.029 RESID 70 (K): CB 33.089 33.089 34.017 -0.928 RESID 70 (K): H 8.247 8.247 7.849 0.398 N HA C CA CB H RESID 3 (E): 0.095 -0.016 1.237 0.895 -0.017 0.227 RESID 4 (E): 1.527 -0.030 0.818 0.394 0.366 0.047 RESID 5 (E): 0.859 -0.052 0.767 0.939 2.347 -0.195 RESID 6 (M): -3.292 -0.608 0.061 1.332 0.298 0.155 RESID 7 (G): -0.039 ----- 1.452 -0.006 ----- 0.412 RESID 8 (T): 2.524 -0.079 -0.260 0.510 -0.776 0.487 RESID 9 (A): 0.370 -0.144 0.246 0.408 -0.249 0.387 RESID 10 (K): -2.745 -0.198 0.480 2.010 -0.187 0.076 RESID 11 (K): 2.287 -0.090 0.087 0.882 0.195 -0.001 RESID 12 (G): 2.212 ----- -1.718 1.905 ----- 1.037 RESID 13 (L): 1.946 -0.239 -0.131 1.001 0.612 0.615 RESID 14 (L): -1.479 -0.344 -0.229 0.485 -0.601 -0.865 RESID 15 (E): -2.232 -0.193 0.546 -0.098 0.828 -0.169 RESID 16 (H): -2.033 0.217 0.806 -2.333 -0.322 0.685 RESID 17 (G): 6.625 ----- -1.440 1.532 ----- -0.393 RESID 18 (R): 0.131 -0.535 -0.378 -0.542 -1.246 -0.348 RESID 19 (N): -0.298 0.066 -0.097 -1.484 0.644 -0.906 RESID 20 (W): -2.296 -0.033 -0.376 -0.296 1.481 -0.878 RESID 21 (S): -2.968 0.017 0.176 -0.121 -0.302 0.386 RESID 22 (A): 0.448 -0.235 0.555 -0.487 -1.308 -0.788 RESID 23 (I): 0.348 -0.305 0.060 4.243 1.754 0.125 RESID 24 (A): 0.874 -0.225 1.448 1.020 0.055 0.355 RESID 25 (R): -0.939 -0.112 0.525 -0.278 -0.367 -0.266 RESID 26 (M): -1.124 -0.236 -0.301 0.195 1.147 -0.011 RESID 27 (V): 4.625 -0.553 1.416 1.234 0.163 0.135 RESID 28 (G): 1.720 ----- 0.731 1.579 ----- 0.500 RESID 29 (S): -0.098 0.053 -0.385 -2.338 0.419 0.006 RESID 30 (K): -0.200 ----- ----- ----- ----- -0.999 RESID 31 (T): -4.497 -0.203 1.255 -0.546 0.614 0.766 RESID 32 (V): -4.385 -0.357 0.058 2.852 0.003 0.003 RESID 33 (S): -0.630 -0.191 0.925 0.018 -0.241 -0.218 RESID 34 (Q): 1.114 0.057 2.087 0.756 1.367 -0.155 RESID 35 (C): 0.642 0.311 -0.901 4.987 0.026 0.885 RESID 36 (K): -0.035 -0.242 -0.532 0.823 0.157 0.251 RESID 37 (N): -1.473 0.655 0.539 1.147 0.381 0.048 RESID 38 (F): 1.308 -0.153 -0.879 -0.339 0.533 0.561 RESID 39 (Y): -4.141 -0.245 ----- 0.579 0.028 0.274 RESID 48 (L): ----- -0.184 1.475 0.616 -0.317 ----- RESID 49 (D): 0.136 0.225 1.557 0.000 -1.956 0.271 RESID 50 (E): 3.024 0.014 0.432 0.232 -0.386 0.224 RESID 51 (I): 0.312 -0.069 ----- 0.057 -0.165 -0.242 RESID 52 (L): ----- -0.189 0.590 0.388 0.463 ----- RESID 53 (Q): 1.674 0.151 0.227 0.025 -0.387 0.324 RESID 54 (Q): 1.970 0.004 0.784 0.325 -0.121 -0.391 RESID 55 (H): -0.039 0.124 -1.083 0.422 -1.755 0.543 RESID 56 (K): 0.723 -0.168 0.192 0.234 -0.494 0.345 RESID 57 (L): 2.814 -0.135 0.606 -0.454 0.442 -0.214 RESID 58 (K): 1.404 0.063 -0.157 -0.165 0.108 0.245 RESID 59 (M): 0.958 -0.013 0.596 -1.155 -0.741 0.102 RESID 60 (E): -0.040 -0.037 -0.221 -0.429 -0.418 0.287 RESID 61 (K): 1.521 0.010 0.245 -0.200 -0.110 -0.024 RESID 62 (E): 0.893 -0.027 -0.117 -0.243 0.461 -0.114 RESID 63 (R): -0.700 0.036 -0.103 -0.424 -0.218 0.363 RESID 64 (N): 0.145 0.097 -0.643 -1.742 0.101 0.139 RESID 65 (A): 0.439 0.053 -0.680 -1.299 0.182 -0.065 RESID 66 (R): 1.096 0.071 -1.104 -1.299 0.201 0.047 RESID 67 (R): 2.742 -0.253 1.391 2.240 0.484 0.154 RESID 68 (K): 3.947 0.279 0.846 -0.640 2.203 0.420 RESID 69 (K): 2.322 -0.109 0.503 1.051 2.413 0.302 RESID 70 (K): 2.781 -0.338 0.946 2.029 -0.928 0.398 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 59 Average Difference: -0.328 +/- 2.181 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 64 Average Difference: 0.078 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 58 Average Difference: -0.266 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 60 Average Difference: -0.364 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 56 Average Difference: -0.132 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 59 Average Difference: -0.105 +/- 0.438 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 118.105 -3.233 RESID 2 (T): HA 4.639 4.639 4.776 -0.137 RESID 2 (T): C 175.858 175.858 175.347 0.511 RESID 2 (T): CA 59.992 59.992 60.892 -0.900 RESID 2 (T): CB 71.359 71.359 70.919 0.440 RESID 2 (T): H 9.423 9.423 8.710 0.713 RESID 3 (E): N 121.694 121.694 123.213 -1.519 RESID 3 (E): HA 4.019 4.019 3.928 0.091 RESID 3 (E): C 179.808 179.808 178.135 1.673 RESID 3 (E): CA 60.242 60.242 59.553 0.689 RESID 3 (E): CB 29.333 29.333 29.291 0.042 RESID 3 (E): H 9.120 9.120 8.916 0.204 RESID 4 (E): N 120.617 120.617 118.548 2.069 RESID 4 (E): HA 4.102 4.102 4.128 -0.026 RESID 4 (E): C 179.604 179.604 178.661 0.943 RESID 4 (E): CA 59.903 59.903 59.083 0.820 RESID 4 (E): CB 29.169 29.169 28.585 0.584 RESID 4 (E): H 8.735 8.735 8.833 -0.098 RESID 5 (E): N 120.811 120.811 119.720 1.091 RESID 5 (E): HA 4.074 4.074 4.294 -0.220 RESID 5 (E): C 179.511 179.511 179.231 0.280 RESID 5 (E): CA 59.467 59.467 58.280 1.187 RESID 5 (E): CB 31.413 31.413 29.090 2.323 RESID 5 (E): H 7.887 7.887 7.838 0.049 RESID 6 (M): N 117.260 117.260 118.823 -1.563 RESID 6 (M): HA 3.665 3.665 4.514 -0.849 RESID 6 (M): C 178.480 178.480 178.999 -0.519 RESID 6 (M): CA 60.134 60.134 58.603 1.531 RESID 6 (M): CB 33.059 33.059 32.345 0.714 RESID 6 (M): H 8.607 8.607 8.714 -0.107 RESID 7 (G): N 106.564 106.564 107.658 -1.094 RESID 7 (G): C 177.376 177.376 175.511 1.865 RESID 7 (G): CA 47.332 47.332 47.058 0.274 RESID 7 (G): H 8.494 8.494 8.021 0.473 RESID 8 (T): N 121.127 121.127 118.978 2.149 RESID 8 (T): HA 3.956 3.956 4.016 -0.060 RESID 8 (T): C 175.895 175.895 176.121 -0.226 RESID 8 (T): CA 66.737 66.737 66.339 0.398 RESID 8 (T): CB 67.623 67.623 68.716 -1.093 RESID 8 (T): H 8.242 8.242 7.742 0.500 RESID 9 (A): N 125.226 125.226 124.557 0.669 RESID 9 (A): HA 3.879 3.879 4.134 -0.255 RESID 9 (A): C 179.361 179.361 178.997 0.364 RESID 9 (A): CA 55.744 55.744 55.541 0.203 RESID 9 (A): CB 17.689 17.689 18.287 -0.598 RESID 9 (A): H 8.605 8.605 8.051 0.554 RESID 10 (K): N 116.449 116.449 119.078 -2.629 RESID 10 (K): HA 3.894 3.894 4.084 -0.190 RESID 10 (K): C 179.264 179.264 178.888 0.376 RESID 10 (K): CA 61.254 61.254 59.306 1.948 RESID 10 (K): CB 32.192 32.192 32.467 -0.275 RESID 10 (K): H 8.149 8.149 8.060 0.089 RESID 11 (K): N 121.248 121.248 118.503 2.745 RESID 11 (K): HA 4.027 4.027 4.152 -0.125 RESID 11 (K): C 179.168 179.168 178.982 0.186 RESID 11 (K): CA 59.611 59.611 58.064 1.547 RESID 11 (K): CB 32.109 32.109 32.049 0.060 RESID 11 (K): H 7.747 7.747 7.850 -0.103 RESID 12 (G): N 108.727 108.727 108.224 0.503 RESID 12 (G): C 174.800 174.800 176.224 -1.424 RESID 12 (G): CA 49.019 49.019 47.191 1.828 RESID 12 (G): H 8.838 8.838 8.016 0.822 RESID 13 (L): N 124.189 124.189 122.185 2.004 RESID 13 (L): HA 4.089 4.089 4.201 -0.112 RESID 13 (L): C 179.023 179.023 179.075 -0.052 RESID 13 (L): CA 57.479 57.479 56.742 0.737 RESID 13 (L): CB 42.555 42.555 41.667 0.888 RESID 13 (L): H 8.520 8.520 8.194 0.326 RESID 14 (L): N 119.512 119.512 119.644 -0.132 RESID 14 (L): HA 3.958 3.958 3.850 0.108 RESID 14 (L): C 178.844 178.844 178.271 0.573 RESID 14 (L): CA 57.935 57.935 57.383 0.552 RESID 14 (L): CB 41.665 41.665 41.911 -0.246 RESID 14 (L): H 7.322 7.322 7.788 -0.466 RESID 15 (E): N 117.254 117.254 116.997 0.257 RESID 15 (E): HA 4.002 4.002 3.639 0.363 RESID 15 (E): C 178.636 178.636 178.424 0.212 RESID 15 (E): CA 58.677 58.677 58.492 0.185 RESID 15 (E): CB 30.423 30.423 29.596 0.827 RESID 15 (E): H 7.940 7.940 7.738 0.202 RESID 16 (H): N 113.397 113.397 114.808 -1.411 RESID 16 (H): HA 4.766 4.766 4.465 0.301 RESID 16 (H): C 176.465 176.465 176.300 0.165 RESID 16 (H): CA 55.527 55.527 57.129 -1.602 RESID 16 (H): CB 32.394 32.394 30.845 1.549 RESID 16 (H): H 8.732 8.732 7.643 1.089 RESID 17 (G): N 112.392 112.392 107.698 4.694 RESID 17 (G): C 172.914 172.914 174.200 -1.286 RESID 17 (G): CA 45.731 45.731 44.540 1.191 RESID 17 (G): H 7.475 7.475 7.565 -0.090 RESID 18 (R): N 121.605 121.605 122.008 -0.403 RESID 18 (R): HA 2.685 2.685 3.805 -1.120 RESID 18 (R): C 174.673 174.673 174.836 -0.163 RESID 18 (R): CA 54.676 54.676 54.967 -0.291 RESID 18 (R): CB 27.770 27.770 28.317 -0.547 RESID 18 (R): H 7.805 7.805 8.306 -0.501 RESID 19 (N): N 118.725 118.725 120.540 -1.815 RESID 19 (N): HA 4.460 4.460 4.549 -0.089 RESID 19 (N): C 175.272 175.272 175.548 -0.276 RESID 19 (N): CA 50.354 50.354 52.972 -2.618 RESID 19 (N): CB 37.174 37.174 38.073 -0.899 RESID 19 (N): H 6.939 6.939 7.655 -0.716 RESID 20 (W): N 123.054 123.054 125.358 -2.304 RESID 20 (W): HA 4.412 4.412 4.222 0.190 RESID 20 (W): C 177.950 177.950 177.879 0.071 RESID 20 (W): CA 58.802 58.802 61.025 -2.223 RESID 20 (W): CB 30.600 30.600 28.974 1.625 RESID 20 (W): H 7.064 7.064 7.859 -0.795 RESID 21 (S): N 112.959 112.959 114.103 -1.144 RESID 21 (S): HA 4.171 4.171 4.163 0.008 RESID 21 (S): C 176.653 176.653 176.345 0.308 RESID 21 (S): CA 61.632 61.632 61.872 -0.240 RESID 21 (S): CB 62.389 62.389 62.251 0.139 RESID 21 (S): H 8.526 8.526 8.274 0.252 RESID 22 (A): N 124.572 124.572 124.279 0.293 RESID 22 (A): HA 3.809 3.809 4.079 -0.270 RESID 22 (A): C 180.307 180.307 179.928 0.379 RESID 22 (A): CA 54.336 54.336 54.842 -0.506 RESID 22 (A): CB 16.820 16.820 18.229 -1.409 RESID 22 (A): H 7.130 7.130 7.649 -0.519 RESID 23 (I): N 118.436 118.436 117.588 0.848 RESID 23 (I): HA 3.585 3.585 3.845 -0.260 RESID 23 (I): C 177.684 177.684 177.790 -0.106 RESID 23 (I): CA 65.871 65.871 61.941 3.930 RESID 23 (I): CB 38.452 38.452 36.651 1.801 RESID 23 (I): H 7.750 7.750 7.870 -0.120 RESID 24 (A): N 122.987 122.987 122.181 0.806 RESID 24 (A): HA 3.920 3.920 4.171 -0.251 RESID 24 (A): C 180.335 180.335 178.904 1.431 RESID 24 (A): CA 56.102 56.102 55.074 1.028 RESID 24 (A): CB 18.334 18.334 18.571 -0.237 RESID 24 (A): H 8.730 8.730 8.229 0.501 RESID 25 (R): N 117.188 117.188 117.866 -0.678 RESID 25 (R): HA 4.022 4.022 4.178 -0.156 RESID 25 (R): C 178.559 178.559 178.208 0.351 RESID 25 (R): CA 59.066 59.066 58.659 0.407 RESID 25 (R): CB 29.954 29.954 30.318 -0.364 RESID 25 (R): H 7.511 7.511 7.708 -0.197 RESID 26 (M): N 117.388 117.388 119.636 -2.248 RESID 26 (M): HA 4.029 4.029 4.257 -0.228 RESID 26 (M): C 177.655 177.655 177.673 -0.018 RESID 26 (M): CA 58.926 58.926 58.862 0.064 RESID 26 (M): CB 34.267 34.267 33.034 1.233 RESID 26 (M): H 7.399 7.399 7.760 -0.361 RESID 27 (V): N 119.232 119.232 114.445 4.787 RESID 27 (V): HA 3.581 3.581 4.250 -0.669 RESID 27 (V): C 178.991 178.991 178.242 0.749 RESID 27 (V): CA 65.759 65.759 64.128 1.631 RESID 27 (V): CB 32.405 32.405 32.050 0.355 RESID 27 (V): H 8.526 8.526 8.095 0.431 RESID 28 (G): N 108.996 108.996 108.376 0.620 RESID 28 (G): C 175.739 175.739 174.840 0.899 RESID 28 (G): CA 47.250 47.250 45.979 1.271 RESID 28 (G): H 8.663 8.663 7.845 0.818 RESID 29 (S): N 112.827 112.827 113.117 -0.290 RESID 29 (S): HA 4.291 4.291 4.139 0.152 RESID 29 (S): C 173.701 173.701 174.019 -0.318 RESID 29 (S): CA 57.352 57.352 59.564 -2.212 RESID 29 (S): CB 62.198 62.198 61.119 1.079 RESID 29 (S): H 7.948 7.948 7.774 0.174 RESID 30 (K): N 119.562 119.562 121.614 -2.052 RESID 30 (K): H 6.655 6.655 7.705 -1.050 RESID 31 (T): N 111.264 111.264 116.233 -4.969 RESID 31 (T): HA 4.377 4.377 4.634 -0.257 RESID 31 (T): C 176.481 176.481 175.677 0.804 RESID 31 (T): CA 60.302 60.302 61.090 -0.788 RESID 31 (T): CB 72.012 72.012 70.736 1.276 RESID 31 (T): H 8.900 8.900 8.444 0.456 RESID 32 (V): N 121.079 121.079 126.880 -5.801 RESID 32 (V): HA 3.520 3.520 3.893 -0.373 RESID 32 (V): C 177.818 177.818 177.345 0.473 RESID 32 (V): CA 68.065 68.065 64.782 3.283 RESID 32 (V): CB 31.830 31.830 31.817 0.013 RESID 32 (V): H 8.697 8.697 8.793 -0.097 RESID 33 (S): N 113.769 113.769 115.020 -1.251 RESID 33 (S): HA 3.995 3.995 4.124 -0.129 RESID 33 (S): C 177.346 177.346 176.142 1.204 RESID 33 (S): CA 61.640 61.640 60.934 0.706 RESID 33 (S): CB 62.431 62.431 62.578 -0.146 RESID 33 (S): H 8.334 8.334 8.401 -0.067 RESID 34 (Q): N 120.084 120.084 121.910 -1.826 RESID 34 (Q): HA 4.303 4.303 4.219 0.084 RESID 34 (Q): C 180.343 180.343 177.927 2.416 RESID 34 (Q): CA 59.282 59.282 59.273 0.009 RESID 34 (Q): CB 29.562 29.562 28.899 0.663 RESID 34 (Q): H 7.781 7.781 7.719 0.062 RESID 35 (C): N 120.950 120.950 116.921 4.029 RESID 35 (C): HA 4.459 4.459 4.582 -0.123 RESID 35 (C): C 175.170 175.170 177.499 -2.329 RESID 35 (C): CA 65.582 65.582 61.644 3.938 RESID 35 (C): CB 27.114 27.114 27.888 -0.774 RESID 35 (C): H 8.748 8.748 8.108 0.640 RESID 36 (K): N 120.488 120.488 121.996 -1.508 RESID 36 (K): HA 2.225 2.225 3.761 -1.536 RESID 36 (K): C 177.848 177.848 179.099 -1.251 RESID 36 (K): CA 59.461 59.461 59.523 -0.062 RESID 36 (K): CB 31.934 31.934 31.824 0.110 RESID 36 (K): H 7.790 7.790 7.641 0.149 RESID 37 (N): N 116.085 116.085 116.636 -0.551 RESID 37 (N): HA 4.424 4.424 4.616 -0.192 RESID 37 (N): C 177.149 177.149 177.252 -0.103 RESID 37 (N): CA 56.086 56.086 55.673 0.413 RESID 37 (N): CB 38.469 38.469 38.750 -0.281 RESID 37 (N): H 7.988 7.988 8.092 -0.104 RESID 38 (F): N 121.512 121.512 120.509 1.003 RESID 38 (F): HA 3.580 3.580 4.288 -0.708 RESID 38 (F): C 175.968 175.968 176.834 -0.866 RESID 38 (F): CA 60.657 60.657 58.861 1.796 RESID 38 (F): CB 38.861 38.861 39.344 -0.483 RESID 38 (F): H 8.117 8.117 8.195 -0.078 RESID 39 (Y): N 114.465 114.465 121.598 -7.133 RESID 39 (Y): HA 3.667 3.667 3.883 -0.216 RESID 39 (Y): CA 61.848 61.848 62.087 -0.238 RESID 39 (Y): CB 38.720 38.720 38.482 0.238 RESID 39 (Y): H 7.723 7.723 7.891 -0.168 RESID 48 (L): HA 4.087 4.087 4.059 0.028 RESID 48 (L): C 179.076 179.076 177.443 1.633 RESID 48 (L): CA 57.264 57.264 57.001 0.263 RESID 48 (L): CB 41.152 41.152 41.171 -0.019 RESID 49 (D): N 118.908 118.908 119.568 -0.660 RESID 49 (D): HA 4.697 4.697 4.283 0.414 RESID 49 (D): C 179.483 179.483 178.265 1.218 RESID 49 (D): CA 57.486 57.486 57.337 0.149 RESID 49 (D): CB 39.078 39.078 40.551 -1.473 RESID 49 (D): H 8.630 8.630 8.480 0.150 RESID 50 (E): N 122.261 122.261 119.615 2.646 RESID 50 (E): HA 4.122 4.122 4.111 0.011 RESID 50 (E): C 179.120 179.120 178.654 0.466 RESID 50 (E): CA 59.381 59.381 58.982 0.399 RESID 50 (E): CB 29.183 29.183 28.997 0.186 RESID 50 (E): H 7.906 7.906 8.746 -0.840 RESID 51 (I): N 120.582 120.582 119.908 0.674 RESID 51 (I): HA 3.794 3.794 3.783 0.011 RESID 51 (I): CA 64.729 64.729 64.564 0.165 RESID 51 (I): CB 37.463 37.463 37.604 -0.141 RESID 51 (I): H 7.296 7.296 7.164 0.132 RESID 52 (L): HA 4.088 4.088 4.070 0.018 RESID 52 (L): C 180.091 180.091 179.472 0.619 RESID 52 (L): CA 57.851 57.851 57.611 0.240 RESID 52 (L): CB 41.165 41.165 40.547 0.618 RESID 53 (Q): N 121.069 121.069 118.657 2.412 RESID 53 (Q): HA 4.180 4.180 3.925 0.255 RESID 53 (Q): C 178.551 178.551 178.375 0.176 RESID 53 (Q): CA 58.801 58.801 58.737 0.063 RESID 53 (Q): CB 27.751 27.751 28.258 -0.507 RESID 53 (Q): H 8.075 8.075 8.077 -0.002 RESID 54 (Q): N 119.983 119.983 118.954 1.029 RESID 54 (Q): HA 4.020 4.020 3.984 0.036 RESID 54 (Q): C 179.376 179.376 178.364 1.012 RESID 54 (Q): CA 58.832 58.832 58.859 -0.028 RESID 54 (Q): CB 28.078 28.078 28.313 -0.235 RESID 54 (Q): H 7.900 7.900 8.356 -0.456 RESID 55 (H): N 120.410 120.410 120.057 0.353 RESID 55 (H): HA 4.314 4.314 4.170 0.144 RESID 55 (H): C 176.222 176.222 177.388 -1.166 RESID 55 (H): CA 60.002 60.002 59.769 0.233 RESID 55 (H): CB 28.163 28.163 29.894 -1.731 RESID 55 (H): H 8.637 8.637 7.910 0.727 RESID 56 (K): N 120.014 120.014 119.330 0.684 RESID 56 (K): HA 3.765 3.765 3.936 -0.171 RESID 56 (K): C 179.024 179.024 179.030 -0.006 RESID 56 (K): CA 59.646 59.646 59.587 0.059 RESID 56 (K): CB 32.195 32.195 32.521 -0.326 RESID 56 (K): H 7.944 7.944 7.860 0.084 RESID 57 (L): N 119.352 119.352 115.754 3.598 RESID 57 (L): HA 4.054 4.054 4.316 -0.262 RESID 57 (L): C 179.386 179.386 178.735 0.651 RESID 57 (L): CA 57.646 57.646 57.669 -0.023 RESID 57 (L): CB 41.779 41.779 41.276 0.503 RESID 57 (L): H 7.870 7.870 7.773 0.097 RESID 58 (K): N 121.054 121.054 120.686 0.368 RESID 58 (K): HA 3.968 3.968 3.953 0.015 RESID 58 (K): C 178.872 178.872 178.946 -0.074 RESID 58 (K): CA 59.306 59.306 59.369 -0.063 RESID 58 (K): CB 32.253 32.253 32.202 0.051 RESID 58 (K): H 7.943 7.943 8.099 -0.156 RESID 59 (M): N 117.676 117.676 116.670 1.006 RESID 59 (M): HA 4.164 4.164 4.275 -0.111 RESID 59 (M): C 179.131 179.131 178.661 0.470 RESID 59 (M): CA 57.271 57.271 57.663 -0.392 RESID 59 (M): CB 31.676 31.676 31.977 -0.301 RESID 59 (M): H 7.910 7.910 7.544 0.366 RESID 60 (E): N 120.695 120.695 119.873 0.822 RESID 60 (E): HA 4.000 4.000 4.055 -0.055 RESID 60 (E): C 178.407 178.407 178.486 -0.079 RESID 60 (E): CA 59.278 59.278 59.329 -0.051 RESID 60 (E): CB 29.469 29.469 29.800 -0.331 RESID 60 (E): H 8.005 8.005 7.790 0.215 RESID 61 (K): N 119.944 119.944 118.865 1.079 RESID 61 (K): HA 4.074 4.074 4.009 0.065 RESID 61 (K): C 179.350 179.350 179.001 0.349 RESID 61 (K): CA 59.052 59.052 59.324 -0.272 RESID 61 (K): CB 32.241 32.241 32.225 0.016 RESID 61 (K): H 7.993 7.993 8.114 -0.121 RESID 62 (E): N 119.421 119.421 118.774 0.647 RESID 62 (E): HA 4.052 4.052 4.050 0.002 RESID 62 (E): C 178.434 178.434 178.470 -0.036 RESID 62 (E): CA 58.578 58.578 58.859 -0.281 RESID 62 (E): CB 29.511 29.511 29.007 0.504 RESID 62 (E): H 8.011 8.011 8.092 -0.081 RESID 63 (R): N 120.087 120.087 120.559 -0.472 RESID 63 (R): HA 4.063 4.063 3.961 0.102 RESID 63 (R): C 178.289 178.289 178.303 -0.014 RESID 63 (R): CA 58.729 58.729 59.189 -0.460 RESID 63 (R): CB 29.984 29.984 30.047 -0.063 RESID 63 (R): H 8.038 8.038 7.549 0.489 RESID 64 (N): N 117.835 117.835 117.029 0.806 RESID 64 (N): HA 4.526 4.526 4.490 0.036 RESID 64 (N): C 176.397 176.397 177.841 -1.444 RESID 64 (N): CA 54.675 54.675 56.227 -1.552 RESID 64 (N): CB 38.495 38.495 38.512 -0.017 RESID 64 (N): H 8.176 8.176 7.944 0.232 RESID 65 (A): N 122.797 122.797 122.207 0.590 RESID 65 (A): HA 4.204 4.204 4.145 0.059 RESID 65 (A): C 178.776 178.776 179.368 -0.592 RESID 65 (A): CA 53.758 53.758 54.656 -0.898 RESID 65 (A): CB 18.769 18.769 18.721 0.048 RESID 65 (A): H 7.883 7.883 7.886 -0.003 RESID 66 (R): N 118.042 118.042 114.764 3.278 RESID 66 (R): HA 4.213 4.213 4.333 -0.120 RESID 66 (R): C 177.040 177.040 176.810 0.230 RESID 66 (R): CA 57.070 57.070 56.878 0.192 RESID 66 (R): CB 30.385 30.385 30.656 -0.271 RESID 66 (R): H 7.855 7.855 7.703 0.152 RESID 67 (R): N 120.431 120.431 119.423 1.008 RESID 67 (R): HA 4.214 4.214 4.544 -0.330 RESID 67 (R): C 176.547 176.547 175.914 0.633 RESID 67 (R): CA 56.886 56.886 54.721 2.165 RESID 67 (R): CB 30.325 30.325 29.736 0.589 RESID 67 (R): H 7.873 7.873 7.459 0.414 RESID 68 (K): N 121.690 121.690 120.420 1.270 RESID 68 (K): HA 4.265 4.265 4.369 -0.104 RESID 68 (K): C 176.561 176.561 175.832 0.729 RESID 68 (K): CA 56.926 56.926 56.210 0.716 RESID 68 (K): CB 32.886 32.886 32.248 0.638 RESID 68 (K): H 8.040 8.040 7.868 0.172 RESID 69 (K): N 122.486 122.486 116.929 5.557 RESID 69 (K): HA 4.269 4.269 4.010 0.259 RESID 69 (K): C 176.383 176.383 175.906 0.477 RESID 69 (K): CA 56.500 56.500 56.734 -0.234 RESID 69 (K): CB 33.100 33.100 30.698 2.402 RESID 69 (K): H 8.116 8.116 8.124 -0.008 RESID 70 (K): N 123.589 123.589 119.936 3.653 RESID 70 (K): HA 4.247 4.247 4.109 0.138 RESID 70 (K): C 175.618 175.618 175.694 -0.076 RESID 70 (K): CA 56.693 56.693 57.224 -0.531 RESID 70 (K): CB 33.089 33.089 32.874 0.215 RESID 70 (K): H 8.247 8.247 8.204 0.043 N HA C CA CB H RESID 3 (E): -1.519 0.091 1.673 0.689 0.042 0.204 RESID 4 (E): 2.069 -0.026 0.943 0.820 0.584 -0.098 RESID 5 (E): 1.091 -0.220 0.280 1.187 2.323 0.049 RESID 6 (M): -1.563 -0.849 -0.519 1.531 0.714 -0.107 RESID 7 (G): -1.094 ----- 1.865 0.274 ----- 0.473 RESID 8 (T): 2.149 -0.060 -0.226 0.398 -1.093 0.500 RESID 9 (A): 0.669 -0.255 0.364 0.203 -0.598 0.554 RESID 10 (K): -2.629 -0.190 0.376 1.948 -0.275 0.089 RESID 11 (K): 2.745 -0.125 0.186 1.547 0.060 -0.103 RESID 12 (G): 0.503 ----- -1.424 1.828 ----- 0.822 RESID 13 (L): 2.004 -0.112 -0.052 0.737 0.888 0.326 RESID 14 (L): -0.132 0.108 0.573 0.552 -0.246 -0.466 RESID 15 (E): 0.257 0.363 0.212 0.185 0.827 0.202 RESID 16 (H): -1.411 0.301 0.165 -1.602 1.549 1.089 RESID 17 (G): 4.694 ----- -1.286 1.191 ----- -0.090 RESID 18 (R): -0.403 -1.120 -0.163 -0.291 -0.547 -0.501 RESID 19 (N): -1.815 -0.089 -0.276 -2.618 -0.899 -0.716 RESID 20 (W): -2.304 0.190 0.071 -2.223 1.625 -0.795 RESID 21 (S): -1.144 0.008 0.308 -0.240 0.139 0.252 RESID 22 (A): 0.293 -0.270 0.379 -0.506 -1.409 -0.519 RESID 23 (I): 0.848 -0.260 -0.106 3.930 1.801 -0.120 RESID 24 (A): 0.806 -0.251 1.431 1.028 -0.237 0.501 RESID 25 (R): -0.678 -0.156 0.351 0.407 -0.364 -0.197 RESID 26 (M): -2.248 -0.228 -0.018 0.064 1.233 -0.361 RESID 27 (V): 4.787 -0.669 0.749 1.631 0.355 0.431 RESID 28 (G): 0.620 ----- 0.899 1.271 ----- 0.818 RESID 29 (S): -0.290 0.152 -0.318 -2.212 1.079 0.174 RESID 30 (K): -2.052 ----- ----- ----- ----- -1.050 RESID 31 (T): -4.969 -0.257 0.804 -0.788 1.276 0.456 RESID 32 (V): -5.801 -0.373 0.473 3.283 0.013 -0.097 RESID 33 (S): -1.251 -0.129 1.204 0.706 -0.146 -0.067 RESID 34 (Q): -1.826 0.084 2.416 0.009 0.663 0.062 RESID 35 (C): 4.029 -0.123 -2.329 3.938 -0.774 0.640 RESID 36 (K): -1.508 -1.536 -1.251 -0.062 0.110 0.149 RESID 37 (N): -0.551 -0.192 -0.103 0.413 -0.281 -0.104 RESID 38 (F): 1.003 -0.708 -0.866 1.796 -0.483 -0.078 RESID 39 (Y): -7.133 -0.216 ----- -0.238 0.238 -0.168 RESID 48 (L): ----- 0.028 1.633 0.263 -0.019 ----- RESID 49 (D): -0.660 0.414 1.218 0.149 -1.473 0.150 RESID 50 (E): 2.646 0.011 0.466 0.399 0.186 -0.840 RESID 51 (I): 0.674 0.011 ----- 0.165 -0.141 0.132 RESID 52 (L): ----- 0.018 0.619 0.240 0.618 ----- RESID 53 (Q): 2.412 0.255 0.176 0.063 -0.507 -0.002 RESID 54 (Q): 1.029 0.036 1.012 -0.028 -0.235 -0.456 RESID 55 (H): 0.353 0.144 -1.166 0.233 -1.731 0.727 RESID 56 (K): 0.684 -0.171 -0.006 0.059 -0.326 0.084 RESID 57 (L): 3.598 -0.262 0.651 -0.023 0.503 0.097 RESID 58 (K): 0.368 0.015 -0.074 -0.063 0.051 -0.156 RESID 59 (M): 1.006 -0.111 0.470 -0.392 -0.301 0.366 RESID 60 (E): 0.822 -0.055 -0.079 -0.051 -0.331 0.215 RESID 61 (K): 1.079 0.065 0.349 -0.272 0.016 -0.121 RESID 62 (E): 0.647 0.002 -0.036 -0.281 0.504 -0.081 RESID 63 (R): -0.472 0.102 -0.014 -0.460 -0.063 0.489 RESID 64 (N): 0.806 0.036 -1.444 -1.552 -0.017 0.232 RESID 65 (A): 0.590 0.059 -0.592 -0.898 0.048 -0.003 RESID 66 (R): 3.278 -0.120 0.230 0.192 -0.271 0.152 RESID 67 (R): 1.008 -0.330 0.633 2.165 0.589 0.414 RESID 68 (K): 1.270 -0.104 0.729 0.716 0.638 0.172 RESID 69 (K): 5.557 0.259 0.477 -0.234 2.402 -0.008 RESID 70 (K): 3.653 0.138 -0.076 -0.531 0.215 0.043 DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 59 Average Difference: -0.226 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 64 Average Difference: 0.127 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 58 Average Difference: -0.215 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 60 Average Difference: -0.329 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 0.850 ppm Count: 56 Average Difference: -0.160 +/- 0.842 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 59 Average Difference: -0.076 +/- 0.423 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 119.246 -4.374 RESID 2 (T): HA 4.639 4.639 4.559 0.080 RESID 2 (T): C 175.858 175.858 175.269 0.589 RESID 2 (T): CA 59.992 59.992 61.131 -1.139 RESID 2 (T): CB 71.359 71.359 70.351 1.008 RESID 2 (T): H 9.423 9.423 8.189 1.234 RESID 3 (E): N 121.694 121.694 121.660 0.034 RESID 3 (E): HA 4.019 4.019 3.986 0.033 RESID 3 (E): C 179.808 179.808 178.464 1.344 RESID 3 (E): CA 60.242 60.242 59.715 0.527 RESID 3 (E): CB 29.333 29.333 29.283 0.050 RESID 3 (E): H 9.120 9.120 8.969 0.151 RESID 4 (E): N 120.617 120.617 118.884 1.733 RESID 4 (E): HA 4.102 4.102 4.132 -0.030 RESID 4 (E): C 179.604 179.604 179.053 0.551 RESID 4 (E): CA 59.903 59.903 59.319 0.584 RESID 4 (E): CB 29.169 29.169 28.855 0.315 RESID 4 (E): H 8.735 8.735 8.860 -0.125 RESID 5 (E): N 120.811 120.811 118.431 2.380 RESID 5 (E): HA 4.074 4.074 4.309 -0.235 RESID 5 (E): C 179.511 179.511 179.156 0.355 RESID 5 (E): CA 59.467 59.467 58.593 0.874 RESID 5 (E): CB 31.413 31.413 29.033 2.380 RESID 5 (E): H 7.887 7.887 7.836 0.051 RESID 6 (M): N 117.260 117.260 119.601 -2.341 RESID 6 (M): HA 3.665 3.665 4.687 -1.022 RESID 6 (M): C 178.480 178.480 179.078 -0.598 RESID 6 (M): CA 60.134 60.134 58.532 1.602 RESID 6 (M): CB 33.059 33.059 31.728 1.331 RESID 6 (M): H 8.607 8.607 8.852 -0.245 RESID 7 (G): N 106.564 106.564 106.096 0.468 RESID 7 (G): C 177.376 177.376 176.017 1.359 RESID 7 (G): CA 47.332 47.332 47.200 0.132 RESID 7 (G): H 8.494 8.494 8.129 0.365 RESID 8 (T): N 121.127 121.127 119.168 1.959 RESID 8 (T): HA 3.956 3.956 4.020 -0.064 RESID 8 (T): C 175.895 175.895 176.393 -0.498 RESID 8 (T): CA 66.737 66.737 66.298 0.439 RESID 8 (T): CB 67.623 67.623 68.838 -1.215 RESID 8 (T): H 8.242 8.242 7.862 0.380 RESID 9 (A): N 125.226 125.226 124.090 1.136 RESID 9 (A): HA 3.879 3.879 3.990 -0.111 RESID 9 (A): C 179.361 179.361 178.741 0.620 RESID 9 (A): CA 55.744 55.744 54.755 0.989 RESID 9 (A): CB 17.689 17.689 17.595 0.094 RESID 9 (A): H 8.605 8.605 8.055 0.550 RESID 10 (K): N 116.449 116.449 119.241 -2.792 RESID 10 (K): HA 3.894 3.894 4.119 -0.225 RESID 10 (K): C 179.264 179.264 178.726 0.538 RESID 10 (K): CA 61.254 61.254 59.510 1.744 RESID 10 (K): CB 32.192 32.192 32.612 -0.420 RESID 10 (K): H 8.149 8.149 8.149 -0.000 RESID 11 (K): N 121.248 121.248 119.044 2.204 RESID 11 (K): HA 4.027 4.027 4.110 -0.083 RESID 11 (K): C 179.168 179.168 178.759 0.409 RESID 11 (K): CA 59.611 59.611 58.513 1.098 RESID 11 (K): CB 32.109 32.109 31.875 0.234 RESID 11 (K): H 7.747 7.747 7.952 -0.205 RESID 12 (G): N 108.727 108.727 107.306 1.421 RESID 12 (G): C 174.800 174.800 176.296 -1.496 RESID 12 (G): CA 49.019 49.019 47.076 1.943 RESID 12 (G): H 8.838 8.838 7.830 1.008 RESID 13 (L): N 124.189 124.189 122.140 2.049 RESID 13 (L): HA 4.089 4.089 4.323 -0.234 RESID 13 (L): C 179.023 179.023 179.002 0.021 RESID 13 (L): CA 57.479 57.479 56.670 0.809 RESID 13 (L): CB 42.555 42.555 41.861 0.694 RESID 13 (L): H 8.520 8.520 8.108 0.412 RESID 14 (L): N 119.512 119.512 118.119 1.393 RESID 14 (L): HA 3.958 3.958 3.968 -0.010 RESID 14 (L): C 178.844 178.844 176.339 2.505 RESID 14 (L): CA 57.935 57.935 57.057 0.878 RESID 14 (L): CB 41.665 41.665 41.994 -0.329 RESID 14 (L): H 7.322 7.322 7.525 -0.203 RESID 15 (E): N 117.254 117.254 115.956 1.298 RESID 15 (E): HA 4.002 4.002 3.993 0.009 RESID 15 (E): C 178.636 178.636 179.080 -0.444 RESID 15 (E): CA 58.677 58.677 57.719 0.958 RESID 15 (E): CB 30.423 30.423 29.560 0.863 RESID 15 (E): H 7.940 7.940 7.400 0.540 RESID 16 (H): N 113.397 113.397 116.546 -3.149 RESID 16 (H): HA 4.766 4.766 4.410 0.356 RESID 16 (H): C 176.465 176.465 176.560 -0.095 RESID 16 (H): CA 55.527 55.527 58.013 -2.486 RESID 16 (H): CB 32.394 32.394 30.863 1.531 RESID 16 (H): H 8.732 8.732 8.170 0.562 RESID 17 (G): N 112.392 112.392 107.959 4.433 RESID 17 (G): C 172.914 172.914 174.403 -1.489 RESID 17 (G): CA 45.731 45.731 44.570 1.161 RESID 17 (G): H 7.475 7.475 7.761 -0.286 RESID 18 (R): N 121.605 121.605 122.694 -1.089 RESID 18 (R): HA 2.685 2.685 3.797 -1.112 RESID 18 (R): C 174.673 174.673 175.333 -0.660 RESID 18 (R): CA 54.676 54.676 55.271 -0.595 RESID 18 (R): CB 27.770 27.770 29.463 -1.693 RESID 18 (R): H 7.805 7.805 8.451 -0.646 RESID 19 (N): N 118.725 118.725 120.230 -1.505 RESID 19 (N): HA 4.460 4.460 4.476 -0.016 RESID 19 (N): C 175.272 175.272 176.110 -0.838 RESID 19 (N): CA 50.354 50.354 53.769 -3.415 RESID 19 (N): CB 37.174 37.174 37.393 -0.219 RESID 19 (N): H 6.939 6.939 7.972 -1.033 RESID 20 (W): N 123.054 123.054 125.875 -2.821 RESID 20 (W): HA 4.412 4.412 4.473 -0.061 RESID 20 (W): C 177.950 177.950 178.749 -0.799 RESID 20 (W): CA 58.802 58.802 60.000 -1.198 RESID 20 (W): CB 30.600 30.600 29.250 1.350 RESID 20 (W): H 7.064 7.064 8.435 -1.371 RESID 21 (S): N 112.959 112.959 114.697 -1.738 RESID 21 (S): HA 4.171 4.171 4.310 -0.139 RESID 21 (S): C 176.653 176.653 176.374 0.279 RESID 21 (S): CA 61.632 61.632 61.380 0.252 RESID 21 (S): CB 62.389 62.389 62.596 -0.207 RESID 21 (S): H 8.526 8.526 8.394 0.132 RESID 22 (A): N 124.572 124.572 124.473 0.099 RESID 22 (A): HA 3.809 3.809 4.076 -0.267 RESID 22 (A): C 180.307 180.307 179.938 0.369 RESID 22 (A): CA 54.336 54.336 54.855 -0.519 RESID 22 (A): CB 16.820 16.820 18.263 -1.443 RESID 22 (A): H 7.130 7.130 7.496 -0.366 RESID 23 (I): N 118.436 118.436 117.896 0.540 RESID 23 (I): HA 3.585 3.585 3.703 -0.118 RESID 23 (I): C 177.684 177.684 177.688 -0.004 RESID 23 (I): CA 65.871 65.871 61.703 4.168 RESID 23 (I): CB 38.452 38.452 36.315 2.137 RESID 23 (I): H 7.750 7.750 7.859 -0.109 RESID 24 (A): N 122.987 122.987 123.072 -0.085 RESID 24 (A): HA 3.920 3.920 4.069 -0.149 RESID 24 (A): C 180.335 180.335 179.069 1.266 RESID 24 (A): CA 56.102 56.102 55.294 0.808 RESID 24 (A): CB 18.334 18.334 18.512 -0.178 RESID 24 (A): H 8.730 8.730 8.106 0.624 RESID 25 (R): N 117.188 117.188 117.950 -0.762 RESID 25 (R): HA 4.022 4.022 4.082 -0.060 RESID 25 (R): C 178.559 178.559 178.470 0.089 RESID 25 (R): CA 59.066 59.066 58.922 0.144 RESID 25 (R): CB 29.954 29.954 30.265 -0.311 RESID 25 (R): H 7.511 7.511 7.657 -0.146 RESID 26 (M): N 117.388 117.388 119.463 -2.075 RESID 26 (M): HA 4.029 4.029 4.153 -0.124 RESID 26 (M): C 177.655 177.655 177.782 -0.127 RESID 26 (M): CA 58.926 58.926 58.726 0.200 RESID 26 (M): CB 34.267 34.267 32.834 1.433 RESID 26 (M): H 7.399 7.399 7.680 -0.281 RESID 27 (V): N 119.232 119.232 114.480 4.752 RESID 27 (V): HA 3.581 3.581 4.262 -0.681 RESID 27 (V): C 178.991 178.991 177.678 1.313 RESID 27 (V): CA 65.759 65.759 64.201 1.558 RESID 27 (V): CB 32.405 32.405 32.090 0.315 RESID 27 (V): H 8.526 8.526 8.048 0.478 RESID 28 (G): N 108.996 108.996 108.055 0.941 RESID 28 (G): C 175.739 175.739 175.234 0.505 RESID 28 (G): CA 47.250 47.250 45.524 1.726 RESID 28 (G): H 8.663 8.663 7.836 0.827 RESID 29 (S): N 112.827 112.827 113.616 -0.789 RESID 29 (S): HA 4.291 4.291 4.189 0.102 RESID 29 (S): C 173.701 173.701 174.193 -0.492 RESID 29 (S): CA 57.352 57.352 59.838 -2.486 RESID 29 (S): CB 62.198 62.198 61.973 0.225 RESID 29 (S): H 7.948 7.948 7.942 0.006 RESID 30 (K): N 119.562 119.562 119.002 0.560 RESID 30 (K): H 6.655 6.655 7.708 -1.053 RESID 31 (T): N 111.264 111.264 116.128 -4.864 RESID 31 (T): HA 4.377 4.377 4.675 -0.298 RESID 31 (T): C 176.481 176.481 174.667 1.814 RESID 31 (T): CA 60.302 60.302 61.388 -1.086 RESID 31 (T): CB 72.012 72.012 71.752 0.260 RESID 31 (T): H 8.900 8.900 8.010 0.890 RESID 32 (V): N 121.079 121.079 125.648 -4.569 RESID 32 (V): HA 3.520 3.520 3.881 -0.361 RESID 32 (V): C 177.818 177.818 177.999 -0.181 RESID 32 (V): CA 68.065 68.065 65.446 2.619 RESID 32 (V): CB 31.830 31.830 32.091 -0.261 RESID 32 (V): H 8.697 8.697 8.722 -0.025 RESID 33 (S): N 113.769 113.769 114.619 -0.850 RESID 33 (S): HA 3.995 3.995 4.093 -0.098 RESID 33 (S): C 177.346 177.346 176.624 0.722 RESID 33 (S): CA 61.640 61.640 61.364 0.276 RESID 33 (S): CB 62.431 62.431 62.646 -0.215 RESID 33 (S): H 8.334 8.334 8.378 -0.044 RESID 34 (Q): N 120.084 120.084 120.156 -0.072 RESID 34 (Q): HA 4.303 4.303 4.314 -0.011 RESID 34 (Q): C 180.343 180.343 178.422 1.921 RESID 34 (Q): CA 59.282 59.282 59.356 -0.074 RESID 34 (Q): CB 29.562 29.562 28.643 0.919 RESID 34 (Q): H 7.781 7.781 7.847 -0.066 RESID 35 (C): N 120.950 120.950 116.590 4.360 RESID 35 (C): HA 4.459 4.459 4.470 -0.011 RESID 35 (C): C 175.170 175.170 176.962 -1.792 RESID 35 (C): CA 65.582 65.582 60.666 4.916 RESID 35 (C): CB 27.114 27.114 26.887 0.227 RESID 35 (C): H 8.748 8.748 7.897 0.851 RESID 36 (K): N 120.488 120.488 120.506 -0.018 RESID 36 (K): HA 2.225 2.225 3.863 -1.638 RESID 36 (K): C 177.848 177.848 179.608 -1.760 RESID 36 (K): CA 59.461 59.461 59.239 0.222 RESID 36 (K): CB 31.934 31.934 31.974 -0.040 RESID 36 (K): H 7.790 7.790 8.004 -0.214 RESID 37 (N): N 116.085 116.085 118.181 -2.096 RESID 37 (N): HA 4.424 4.424 4.686 -0.262 RESID 37 (N): C 177.149 177.149 177.387 -0.238 RESID 37 (N): CA 56.086 56.086 55.801 0.284 RESID 37 (N): CB 38.469 38.469 38.577 -0.108 RESID 37 (N): H 7.988 7.988 8.291 -0.303 RESID 38 (F): N 121.512 121.512 122.121 -0.609 RESID 38 (F): HA 3.580 3.580 3.557 0.023 RESID 38 (F): C 175.968 175.968 175.706 0.262 RESID 38 (F): CA 60.657 60.657 60.920 -0.263 RESID 38 (F): CB 38.861 38.861 38.127 0.734 RESID 38 (F): H 8.117 8.117 7.822 0.295 RESID 39 (Y): N 114.465 114.465 117.456 -2.991 RESID 39 (Y): HA 3.667 3.667 3.459 0.208 RESID 39 (Y): CA 61.848 61.848 61.083 0.765 RESID 39 (Y): CB 38.720 38.720 38.758 -0.038 RESID 39 (Y): H 7.723 7.723 7.661 0.062 RESID 48 (L): HA 4.087 4.087 4.166 -0.079 RESID 48 (L): C 179.076 179.076 177.777 1.299 RESID 48 (L): CA 57.264 57.264 57.229 0.035 RESID 48 (L): CB 41.152 41.152 41.618 -0.466 RESID 49 (D): N 118.908 118.908 119.388 -0.480 RESID 49 (D): HA 4.697 4.697 4.324 0.373 RESID 49 (D): C 179.483 179.483 178.382 1.101 RESID 49 (D): CA 57.486 57.486 57.998 -0.513 RESID 49 (D): CB 39.078 39.078 40.975 -1.897 RESID 49 (D): H 8.630 8.630 7.934 0.696 RESID 50 (E): N 122.261 122.261 119.452 2.809 RESID 50 (E): HA 4.122 4.122 4.129 -0.007 RESID 50 (E): C 179.120 179.120 178.896 0.224 RESID 50 (E): CA 59.381 59.381 59.011 0.370 RESID 50 (E): CB 29.183 29.183 29.583 -0.400 RESID 50 (E): H 7.906 7.906 7.941 -0.035 RESID 51 (I): N 120.582 120.582 121.076 -0.494 RESID 51 (I): HA 3.794 3.794 3.750 0.044 RESID 51 (I): CA 64.729 64.729 65.023 -0.294 RESID 51 (I): CB 37.463 37.463 37.718 -0.254 RESID 51 (I): H 7.296 7.296 7.428 -0.132 RESID 52 (L): HA 4.088 4.088 4.189 -0.101 RESID 52 (L): C 180.091 180.091 178.982 1.109 RESID 52 (L): CA 57.851 57.851 57.785 0.066 RESID 52 (L): CB 41.165 41.165 40.902 0.263 RESID 53 (Q): N 121.069 121.069 118.905 2.164 RESID 53 (Q): HA 4.180 4.180 3.985 0.195 RESID 53 (Q): C 178.551 178.551 178.198 0.353 RESID 53 (Q): CA 58.801 58.801 58.617 0.183 RESID 53 (Q): CB 27.751 27.751 28.146 -0.395 RESID 53 (Q): H 8.075 8.075 7.655 0.420 RESID 54 (Q): N 119.983 119.983 118.460 1.523 RESID 54 (Q): HA 4.020 4.020 3.997 0.023 RESID 54 (Q): C 179.376 179.376 178.500 0.876 RESID 54 (Q): CA 58.832 58.832 58.554 0.278 RESID 54 (Q): CB 28.078 28.078 28.099 -0.021 RESID 54 (Q): H 7.900 7.900 8.169 -0.269 RESID 55 (H): N 120.410 120.410 120.235 0.175 RESID 55 (H): HA 4.314 4.314 4.166 0.148 RESID 55 (H): C 176.222 176.222 177.212 -0.990 RESID 55 (H): CA 60.002 60.002 59.369 0.633 RESID 55 (H): CB 28.163 28.163 29.712 -1.549 RESID 55 (H): H 8.637 8.637 8.329 0.308 RESID 56 (K): N 120.014 120.014 119.504 0.510 RESID 56 (K): HA 3.765 3.765 3.759 0.006 RESID 56 (K): C 179.024 179.024 178.744 0.280 RESID 56 (K): CA 59.646 59.646 59.591 0.055 RESID 56 (K): CB 32.195 32.195 32.458 -0.263 RESID 56 (K): H 7.944 7.944 7.564 0.380 RESID 57 (L): N 119.352 119.352 116.001 3.351 RESID 57 (L): HA 4.054 4.054 4.243 -0.189 RESID 57 (L): C 179.386 179.386 179.022 0.364 RESID 57 (L): CA 57.646 57.646 57.679 -0.033 RESID 57 (L): CB 41.779 41.779 41.162 0.617 RESID 57 (L): H 7.870 7.870 7.893 -0.023 RESID 58 (K): N 121.054 121.054 120.150 0.904 RESID 58 (K): HA 3.968 3.968 3.921 0.047 RESID 58 (K): C 178.872 178.872 179.014 -0.142 RESID 58 (K): CA 59.306 59.306 59.642 -0.336 RESID 58 (K): CB 32.253 32.253 32.176 0.077 RESID 58 (K): H 7.943 7.943 8.202 -0.259 RESID 59 (M): N 117.676 117.676 118.795 -1.119 RESID 59 (M): HA 4.164 4.164 4.442 -0.278 RESID 59 (M): C 179.131 179.131 178.376 0.755 RESID 59 (M): CA 57.271 57.271 58.245 -0.974 RESID 59 (M): CB 31.676 31.676 32.739 -1.063 RESID 59 (M): H 7.910 7.910 7.550 0.360 RESID 60 (E): N 120.695 120.695 120.572 0.123 RESID 60 (E): HA 4.000 4.000 3.954 0.046 RESID 60 (E): C 178.407 178.407 178.563 -0.156 RESID 60 (E): CA 59.278 59.278 59.969 -0.691 RESID 60 (E): CB 29.469 29.469 29.665 -0.196 RESID 60 (E): H 8.005 8.005 8.176 -0.171 RESID 61 (K): N 119.944 119.944 117.870 2.074 RESID 61 (K): HA 4.074 4.074 4.039 0.035 RESID 61 (K): C 179.350 179.350 178.980 0.370 RESID 61 (K): CA 59.052 59.052 59.145 -0.093 RESID 61 (K): CB 32.241 32.241 32.223 0.018 RESID 61 (K): H 7.993 7.993 8.025 -0.032 RESID 62 (E): N 119.421 119.421 119.639 -0.218 RESID 62 (E): HA 4.052 4.052 4.075 -0.023 RESID 62 (E): C 178.434 178.434 178.907 -0.473 RESID 62 (E): CA 58.578 58.578 59.044 -0.466 RESID 62 (E): CB 29.511 29.511 29.051 0.460 RESID 62 (E): H 8.011 8.011 7.800 0.211 RESID 63 (R): N 120.087 120.087 119.290 0.797 RESID 63 (R): HA 4.063 4.063 4.054 0.009 RESID 63 (R): C 178.289 178.289 178.940 -0.651 RESID 63 (R): CA 58.729 58.729 59.067 -0.338 RESID 63 (R): CB 29.984 29.984 30.105 -0.121 RESID 63 (R): H 8.038 8.038 7.925 0.113 RESID 64 (N): N 117.835 117.835 118.299 -0.464 RESID 64 (N): HA 4.526 4.526 4.503 0.023 RESID 64 (N): C 176.397 176.397 176.466 -0.069 RESID 64 (N): CA 54.675 54.675 55.740 -1.065 RESID 64 (N): CB 38.495 38.495 38.486 0.009 RESID 64 (N): H 8.176 8.176 7.919 0.257 RESID 65 (A): N 122.797 122.797 122.357 0.440 RESID 65 (A): HA 4.204 4.204 4.147 0.057 RESID 65 (A): C 178.776 178.776 179.473 -0.697 RESID 65 (A): CA 53.758 53.758 54.286 -0.528 RESID 65 (A): CB 18.769 18.769 19.385 -0.616 RESID 65 (A): H 7.883 7.883 7.566 0.317 RESID 66 (R): N 118.042 118.042 117.310 0.732 RESID 66 (R): HA 4.213 4.213 4.163 0.050 RESID 66 (R): C 177.040 177.040 177.769 -0.729 RESID 66 (R): CA 57.070 57.070 58.268 -1.198 RESID 66 (R): CB 30.385 30.385 30.349 0.035 RESID 66 (R): H 7.855 7.855 8.219 -0.364 RESID 67 (R): N 120.431 120.431 117.239 3.192 RESID 67 (R): HA 4.214 4.214 4.530 -0.316 RESID 67 (R): C 176.547 176.547 175.895 0.652 RESID 67 (R): CA 56.886 56.886 54.550 2.336 RESID 67 (R): CB 30.325 30.325 30.211 0.114 RESID 67 (R): H 7.873 7.873 7.701 0.172 RESID 68 (K): N 121.690 121.690 122.527 -0.837 RESID 68 (K): HA 4.265 4.265 4.301 -0.036 RESID 68 (K): C 176.561 176.561 176.042 0.519 RESID 68 (K): CA 56.926 56.926 55.518 1.408 RESID 68 (K): CB 32.886 32.886 31.057 1.829 RESID 68 (K): H 8.040 8.040 7.347 0.693 RESID 69 (K): N 122.486 122.486 120.818 1.668 RESID 69 (K): HA 4.269 4.269 4.389 -0.120 RESID 69 (K): C 176.383 176.383 175.475 0.908 RESID 69 (K): CA 56.500 56.500 55.968 0.532 RESID 69 (K): CB 33.100 33.100 32.000 1.100 RESID 69 (K): H 8.116 8.116 7.683 0.433 RESID 70 (K): N 123.589 123.589 121.813 1.776 RESID 70 (K): HA 4.247 4.247 4.366 -0.119 RESID 70 (K): C 175.618 175.618 175.612 0.006 RESID 70 (K): CA 56.693 56.693 55.937 0.756 RESID 70 (K): CB 33.089 33.089 32.725 0.364 RESID 70 (K): H 8.247 8.247 7.780 0.467 N HA C CA CB H RESID 3 (E): 0.034 0.033 1.344 0.527 0.050 0.151 RESID 4 (E): 1.733 -0.030 0.551 0.584 0.315 -0.125 RESID 5 (E): 2.380 -0.235 0.355 0.874 2.380 0.051 RESID 6 (M): -2.341 -1.022 -0.598 1.602 1.331 -0.245 RESID 7 (G): 0.468 ----- 1.359 0.132 ----- 0.365 RESID 8 (T): 1.959 -0.064 -0.498 0.439 -1.215 0.380 RESID 9 (A): 1.136 -0.111 0.620 0.989 0.094 0.550 RESID 10 (K): -2.792 -0.225 0.538 1.744 -0.420 -0.000 RESID 11 (K): 2.204 -0.083 0.409 1.098 0.234 -0.205 RESID 12 (G): 1.421 ----- -1.496 1.943 ----- 1.008 RESID 13 (L): 2.049 -0.234 0.021 0.809 0.694 0.412 RESID 14 (L): 1.393 -0.010 2.505 0.878 -0.329 -0.203 RESID 15 (E): 1.298 0.009 -0.444 0.958 0.863 0.540 RESID 16 (H): -3.149 0.356 -0.095 -2.486 1.531 0.562 RESID 17 (G): 4.433 ----- -1.489 1.161 ----- -0.286 RESID 18 (R): -1.089 -1.112 -0.660 -0.595 -1.693 -0.646 RESID 19 (N): -1.505 -0.016 -0.838 -3.415 -0.219 -1.033 RESID 20 (W): -2.821 -0.061 -0.799 -1.198 1.350 -1.371 RESID 21 (S): -1.738 -0.139 0.279 0.252 -0.207 0.132 RESID 22 (A): 0.099 -0.267 0.369 -0.519 -1.443 -0.366 RESID 23 (I): 0.540 -0.118 -0.004 4.168 2.137 -0.109 RESID 24 (A): -0.085 -0.149 1.266 0.808 -0.178 0.624 RESID 25 (R): -0.762 -0.060 0.089 0.144 -0.311 -0.146 RESID 26 (M): -2.075 -0.124 -0.127 0.200 1.433 -0.281 RESID 27 (V): 4.752 -0.681 1.313 1.558 0.315 0.478 RESID 28 (G): 0.941 ----- 0.505 1.726 ----- 0.827 RESID 29 (S): -0.789 0.102 -0.492 -2.486 0.225 0.006 RESID 30 (K): 0.560 ----- ----- ----- ----- -1.053 RESID 31 (T): -4.864 -0.298 1.814 -1.086 0.260 0.890 RESID 32 (V): -4.569 -0.361 -0.181 2.619 -0.261 -0.025 RESID 33 (S): -0.850 -0.098 0.722 0.276 -0.215 -0.044 RESID 34 (Q): -0.072 -0.011 1.921 -0.074 0.919 -0.066 RESID 35 (C): 4.360 -0.011 -1.792 4.916 0.227 0.851 RESID 36 (K): -0.018 -1.638 -1.760 0.222 -0.040 -0.214 RESID 37 (N): -2.096 -0.262 -0.238 0.284 -0.108 -0.303 RESID 38 (F): -0.609 0.023 0.262 -0.263 0.734 0.295 RESID 39 (Y): -2.991 0.208 ----- 0.765 -0.038 0.062 RESID 48 (L): ----- -0.079 1.299 0.035 -0.466 ----- RESID 49 (D): -0.480 0.373 1.101 -0.513 -1.897 0.696 RESID 50 (E): 2.809 -0.007 0.224 0.370 -0.400 -0.035 RESID 51 (I): -0.494 0.044 ----- -0.294 -0.254 -0.132 RESID 52 (L): ----- -0.101 1.109 0.066 0.263 ----- RESID 53 (Q): 2.164 0.195 0.353 0.183 -0.395 0.420 RESID 54 (Q): 1.523 0.023 0.876 0.278 -0.021 -0.269 RESID 55 (H): 0.175 0.148 -0.990 0.633 -1.549 0.308 RESID 56 (K): 0.510 0.006 0.280 0.055 -0.263 0.380 RESID 57 (L): 3.351 -0.189 0.364 -0.033 0.617 -0.023 RESID 58 (K): 0.904 0.047 -0.142 -0.336 0.077 -0.259 RESID 59 (M): -1.119 -0.278 0.755 -0.974 -1.063 0.360 RESID 60 (E): 0.123 0.046 -0.156 -0.691 -0.196 -0.171 RESID 61 (K): 2.074 0.035 0.370 -0.093 0.018 -0.032 RESID 62 (E): -0.218 -0.023 -0.473 -0.466 0.460 0.211 RESID 63 (R): 0.797 0.009 -0.651 -0.338 -0.121 0.113 RESID 64 (N): -0.464 0.023 -0.069 -1.065 0.009 0.257 RESID 65 (A): 0.440 0.057 -0.697 -0.528 -0.616 0.317 RESID 66 (R): 0.732 0.050 -0.729 -1.198 0.035 -0.364 RESID 67 (R): 3.192 -0.316 0.652 2.336 0.114 0.172 RESID 68 (K): -0.837 -0.036 0.519 1.408 1.829 0.693 RESID 69 (K): 1.668 -0.120 0.908 0.532 1.100 0.433 RESID 70 (K): 1.776 -0.119 0.006 0.756 0.364 0.467 DATA CS_STAT_INFO N RMS: 2.117 ppm Count: 59 Average Difference: -0.183 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 64 Average Difference: 0.126 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 58 Average Difference: -0.176 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 60 Average Difference: -0.309 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 56 Average Difference: -0.126 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 59 Average Difference: -0.106 +/- 0.488 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.872 114.872 118.816 -3.944 RESID 2 (T): HA 4.639 4.639 4.629 0.010 RESID 2 (T): C 175.858 175.858 175.227 0.631 RESID 2 (T): CA 59.992 59.992 61.173 -1.181 RESID 2 (T): CB 71.359 71.359 70.973 0.386 RESID 2 (T): H 9.423 9.423 8.166 1.257 RESID 3 (E): N 121.694 121.694 122.742 -1.048 RESID 3 (E): HA 4.019 4.019 3.967 0.052 RESID 3 (E): C 179.808 179.808 178.743 1.065 RESID 3 (E): CA 60.242 60.242 59.756 0.486 RESID 3 (E): CB 29.333 29.333 29.431 -0.098 RESID 3 (E): H 9.120 9.120 8.962 0.158 RESID 4 (E): N 120.617 120.617 118.407 2.210 RESID 4 (E): HA 4.102 4.102 4.118 -0.016 RESID 4 (E): C 179.604 179.604 178.834 0.770 RESID 4 (E): CA 59.903 59.903 59.118 0.785 RESID 4 (E): CB 29.169 29.169 29.335 -0.166 RESID 4 (E): H 8.735 8.735 8.710 0.025 RESID 5 (E): N 120.811 120.811 119.443 1.368 RESID 5 (E): HA 4.074 4.074 4.171 -0.097 RESID 5 (E): C 179.511 179.511 178.928 0.583 RESID 5 (E): CA 59.467 59.467 58.277 1.190 RESID 5 (E): CB 31.413 31.413 29.210 2.203 RESID 5 (E): H 7.887 7.887 7.869 0.018 RESID 6 (M): N 117.260 117.260 120.173 -2.913 RESID 6 (M): HA 3.665 3.665 4.561 -0.896 RESID 6 (M): C 178.480 178.480 178.435 0.045 RESID 6 (M): CA 60.134 60.134 58.441 1.693 RESID 6 (M): CB 33.059 33.059 32.849 0.210 RESID 6 (M): H 8.607 8.607 8.672 -0.065 RESID 7 (G): N 106.564 106.564 106.367 0.197 RESID 7 (G): C 177.376 177.376 175.624 1.752 RESID 7 (G): CA 47.332 47.332 47.280 0.052 RESID 7 (G): H 8.494 8.494 8.107 0.387 RESID 8 (T): N 121.127 121.127 118.483 2.644 RESID 8 (T): HA 3.956 3.956 4.095 -0.139 RESID 8 (T): C 175.895 175.895 176.129 -0.234 RESID 8 (T): CA 66.737 66.737 66.434 0.303 RESID 8 (T): CB 67.623 67.623 68.463 -0.840 RESID 8 (T): H 8.242 8.242 7.699 0.543 RESID 9 (A): N 125.226 125.226 124.681 0.545 RESID 9 (A): HA 3.879 3.879 4.204 -0.325 RESID 9 (A): C 179.361 179.361 178.892 0.469 RESID 9 (A): CA 55.744 55.744 55.065 0.679 RESID 9 (A): CB 17.689 17.689 18.305 -0.616 RESID 9 (A): H 8.605 8.605 8.083 0.522 RESID 10 (K): N 116.449 116.449 119.419 -2.970 RESID 10 (K): HA 3.894 3.894 4.086 -0.192 RESID 10 (K): C 179.264 179.264 178.771 0.493 RESID 10 (K): CA 61.254 61.254 59.741 1.513 RESID 10 (K): CB 32.192 32.192 32.552 -0.360 RESID 10 (K): H 8.149 8.149 8.091 0.058 RESID 11 (K): N 121.248 121.248 118.782 2.466 RESID 11 (K): HA 4.027 4.027 4.169 -0.142 RESID 11 (K): C 179.168 179.168 179.116 0.052 RESID 11 (K): CA 59.611 59.611 58.390 1.221 RESID 11 (K): CB 32.109 32.109 31.990 0.119 RESID 11 (K): H 7.747 7.747 7.939 -0.192 RESID 12 (G): N 108.727 108.727 108.024 0.703 RESID 12 (G): C 174.800 174.800 176.211 -1.411 RESID 12 (G): CA 49.019 49.019 47.285 1.734 RESID 12 (G): H 8.838 8.838 7.933 0.905 RESID 13 (L): N 124.189 124.189 121.975 2.214 RESID 13 (L): HA 4.089 4.089 4.013 0.076 RESID 13 (L): C 179.023 179.023 179.021 0.002 RESID 13 (L): CA 57.479 57.479 57.018 0.461 RESID 13 (L): CB 42.555 42.555 41.899 0.656 RESID 13 (L): H 8.520 8.520 8.084 0.436 RESID 14 (L): N 119.512 119.512 120.651 -1.139 RESID 14 (L): HA 3.958 3.958 4.012 -0.054 RESID 14 (L): C 178.844 178.844 178.402 0.442 RESID 14 (L): CA 57.935 57.935 57.516 0.419 RESID 14 (L): CB 41.665 41.665 42.335 -0.670 RESID 14 (L): H 7.322 7.322 7.833 -0.511 RESID 15 (E): N 117.254 117.254 118.027 -0.773 RESID 15 (E): HA 4.002 4.002 4.093 -0.091 RESID 15 (E): C 178.636 178.636 178.470 0.166 RESID 15 (E): CA 58.677 58.677 58.562 0.115 RESID 15 (E): CB 30.423 30.423 29.537 0.886 RESID 15 (E): H 7.940 7.940 7.986 -0.046 RESID 16 (H): N 113.397 113.397 113.864 -0.467 RESID 16 (H): HA 4.766 4.766 4.669 0.097 RESID 16 (H): C 176.465 176.465 175.541 0.924 RESID 16 (H): CA 55.527 55.527 56.539 -1.012 RESID 16 (H): CB 32.394 32.394 30.594 1.800 RESID 16 (H): H 8.732 8.732 8.084 0.648 RESID 17 (G): N 112.392 112.392 107.696 4.696 RESID 17 (G): C 172.914 172.914 173.934 -1.020 RESID 17 (G): CA 45.731 45.731 45.072 0.659 RESID 17 (G): H 7.475 7.475 7.516 -0.041 RESID 18 (R): N 121.605 121.605 113.466 8.139 RESID 18 (R): HA 2.685 2.685 3.168 -0.483 RESID 18 (R): C 174.673 174.673 174.316 0.357 RESID 18 (R): CA 54.676 54.676 56.513 -1.837 RESID 18 (R): CB 27.770 27.770 28.111 -0.341 RESID 18 (R): H 7.805 7.805 7.756 0.049 RESID 19 (N): N 118.725 118.725 118.557 0.168 RESID 19 (N): HA 4.460 4.460 4.361 0.099 RESID 19 (N): C 175.272 175.272 175.985 -0.713 RESID 19 (N): CA 50.354 50.354 52.054 -1.700 RESID 19 (N): CB 37.174 37.174 37.606 -0.432 RESID 19 (N): H 6.939 6.939 7.360 -0.421 RESID 20 (W): N 123.054 123.054 126.351 -3.297 RESID 20 (W): HA 4.412 4.412 4.338 0.074 RESID 20 (W): C 177.950 177.950 177.722 0.228 RESID 20 (W): CA 58.802 58.802 59.648 -0.846 RESID 20 (W): CB 30.600 30.600 29.171 1.429 RESID 20 (W): H 7.064 7.064 7.910 -0.846 RESID 21 (S): N 112.959 112.959 115.299 -2.340 RESID 21 (S): HA 4.171 4.171 4.161 0.010 RESID 21 (S): C 176.653 176.653 176.437 0.216 RESID 21 (S): CA 61.632 61.632 61.655 -0.023 RESID 21 (S): CB 62.389 62.389 62.209 0.180 RESID 21 (S): H 8.526 8.526 8.203 0.323 RESID 22 (A): N 124.572 124.572 123.863 0.709 RESID 22 (A): HA 3.809 3.809 4.068 -0.259 RESID 22 (A): C 180.307 180.307 179.552 0.755 RESID 22 (A): CA 54.336 54.336 54.622 -0.286 RESID 22 (A): CB 16.820 16.820 18.136 -1.316 RESID 22 (A): H 7.130 7.130 7.601 -0.471 RESID 23 (I): N 118.436 118.436 118.855 -0.419 RESID 23 (I): HA 3.585 3.585 3.727 -0.142 RESID 23 (I): C 177.684 177.684 177.824 -0.140 RESID 23 (I): CA 65.871 65.871 62.495 3.377 RESID 23 (I): CB 38.452 38.452 36.723 1.729 RESID 23 (I): H 7.750 7.750 7.747 0.003 RESID 24 (A): N 122.987 122.987 121.377 1.610 RESID 24 (A): HA 3.920 3.920 4.111 -0.191 RESID 24 (A): C 180.335 180.335 179.233 1.102 RESID 24 (A): CA 56.102 56.102 55.365 0.737 RESID 24 (A): CB 18.334 18.334 18.350 -0.016 RESID 24 (A): H 8.730 8.730 8.265 0.465 RESID 25 (R): N 117.188 117.188 118.863 -1.675 RESID 25 (R): HA 4.022 4.022 4.204 -0.182 RESID 25 (R): C 178.559 178.559 178.307 0.252 RESID 25 (R): CA 59.066 59.066 58.556 0.510 RESID 25 (R): CB 29.954 29.954 30.052 -0.098 RESID 25 (R): H 7.511 7.511 7.655 -0.144 RESID 26 (M): N 117.388 117.388 119.321 -1.933 RESID 26 (M): HA 4.029 4.029 4.290 -0.261 RESID 26 (M): C 177.655 177.655 177.890 -0.235 RESID 26 (M): CA 58.926 58.926 58.754 0.172 RESID 26 (M): CB 34.267 34.267 33.081 1.186 RESID 26 (M): H 7.399 7.399 7.646 -0.247 RESID 27 (V): N 119.232 119.232 114.780 4.452 RESID 27 (V): HA 3.581 3.581 4.274 -0.693 RESID 27 (V): C 178.991 178.991 177.306 1.685 RESID 27 (V): CA 65.759 65.759 64.114 1.645 RESID 27 (V): CB 32.405 32.405 32.150 0.255 RESID 27 (V): H 8.526 8.526 8.300 0.226 RESID 28 (G): N 108.996 108.996 107.835 1.161 RESID 28 (G): C 175.739 175.739 174.837 0.902 RESID 28 (G): CA 47.250 47.250 45.226 2.024 RESID 28 (G): H 8.663 8.663 7.731 0.932 RESID 29 (S): N 112.827 112.827 113.385 -0.558 RESID 29 (S): HA 4.291 4.291 4.257 0.034 RESID 29 (S): C 173.701 173.701 173.779 -0.078 RESID 29 (S): CA 57.352 57.352 59.083 -1.731 RESID 29 (S): CB 62.198 62.198 62.051 0.147 RESID 29 (S): H 7.948 7.948 7.808 0.140 RESID 30 (K): N 119.562 119.562 119.207 0.355 RESID 30 (K): H 6.655 6.655 8.058 -1.403 RESID 31 (T): N 111.264 111.264 117.046 -5.782 RESID 31 (T): HA 4.377 4.377 4.260 0.117 RESID 31 (T): C 176.481 176.481 176.624 -0.143 RESID 31 (T): CA 60.302 60.302 63.569 -3.267 RESID 31 (T): CB 72.012 72.012 69.195 2.817 RESID 31 (T): H 8.900 8.900 8.114 0.786 RESID 32 (V): N 121.079 121.079 126.058 -4.979 RESID 32 (V): HA 3.520 3.520 3.708 -0.188 RESID 32 (V): C 177.818 177.818 177.887 -0.069 RESID 32 (V): CA 68.065 68.065 66.268 1.797 RESID 32 (V): CB 31.830 31.830 31.659 0.171 RESID 32 (V): H 8.697 8.697 8.649 0.048 RESID 33 (S): N 113.769 113.769 114.456 -0.687 RESID 33 (S): HA 3.995 3.995 4.043 -0.048 RESID 33 (S): C 177.346 177.346 176.831 0.515 RESID 33 (S): CA 61.640 61.640 61.266 0.374 RESID 33 (S): CB 62.431 62.431 62.591 -0.160 RESID 33 (S): H 8.334 8.334 8.202 0.132 RESID 34 (Q): N 120.084 120.084 120.926 -0.842 RESID 34 (Q): HA 4.303 4.303 4.181 0.122 RESID 34 (Q): C 180.343 180.343 178.106 2.237 RESID 34 (Q): CA 59.282 59.282 58.821 0.461 RESID 34 (Q): CB 29.562 29.562 28.487 1.075 RESID 34 (Q): H 7.781 7.781 7.978 -0.197 RESID 35 (C): N 120.950 120.950 117.288 3.662 RESID 35 (C): HA 4.459 4.459 4.419 0.040 RESID 35 (C): C 175.170 175.170 176.513 -1.343 RESID 35 (C): CA 65.582 65.582 59.789 5.793 RESID 35 (C): CB 27.114 27.114 27.146 -0.032 RESID 35 (C): H 8.748 8.748 7.783 0.965 RESID 36 (K): N 120.488 120.488 121.213 -0.725 RESID 36 (K): HA 2.225 2.225 3.400 -1.175 RESID 36 (K): C 177.848 177.848 178.780 -0.932 RESID 36 (K): CA 59.461 59.461 58.988 0.473 RESID 36 (K): CB 31.934 31.934 31.838 0.096 RESID 36 (K): H 7.790 7.790 8.049 -0.259 RESID 37 (N): N 116.085 116.085 116.573 -0.488 RESID 37 (N): HA 4.424 4.424 3.966 0.458 RESID 37 (N): C 177.149 177.149 177.284 -0.135 RESID 37 (N): CA 56.086 56.086 55.815 0.271 RESID 37 (N): CB 38.469 38.469 38.431 0.038 RESID 37 (N): H 7.988 7.988 7.808 0.180 RESID 38 (F): N 121.512 121.512 121.575 -0.063 RESID 38 (F): HA 3.580 3.580 3.823 -0.243 RESID 38 (F): C 175.968 175.968 176.946 -0.978 RESID 38 (F): CA 60.657 60.657 60.146 0.511 RESID 38 (F): CB 38.861 38.861 38.142 0.719 RESID 38 (F): H 8.117 8.117 7.408 0.709 RESID 39 (Y): N 114.465 114.465 119.109 -4.644 RESID 39 (Y): HA 3.667 3.667 3.837 -0.170 RESID 39 (Y): CA 61.848 61.848 61.001 0.847 RESID 39 (Y): CB 38.720 38.720 38.657 0.063 RESID 39 (Y): H 7.723 7.723 7.564 0.159 RESID 48 (L): HA 4.087 4.087 4.165 -0.078 RESID 48 (L): C 179.076 179.076 177.712 1.364 RESID 48 (L): CA 57.264 57.264 57.469 -0.206 RESID 48 (L): CB 41.152 41.152 41.495 -0.343 RESID 49 (D): N 118.908 118.908 119.168 -0.260 RESID 49 (D): HA 4.697 4.697 4.310 0.387 RESID 49 (D): C 179.483 179.483 178.075 1.408 RESID 49 (D): CA 57.486 57.486 57.922 -0.436 RESID 49 (D): CB 39.078 39.078 40.935 -1.857 RESID 49 (D): H 8.630 8.630 7.692 0.938 RESID 50 (E): N 122.261 122.261 119.272 2.989 RESID 50 (E): HA 4.122 4.122 4.142 -0.020 RESID 50 (E): C 179.120 179.120 178.998 0.122 RESID 50 (E): CA 59.381 59.381 58.756 0.625 RESID 50 (E): CB 29.183 29.183 29.650 -0.467 RESID 50 (E): H 7.906 7.906 7.598 0.308 RESID 51 (I): N 120.582 120.582 120.619 -0.037 RESID 51 (I): HA 3.794 3.794 3.814 -0.020 RESID 51 (I): CA 64.729 64.729 64.923 -0.194 RESID 51 (I): CB 37.463 37.463 37.864 -0.401 RESID 51 (I): H 7.296 7.296 7.482 -0.186 RESID 52 (L): HA 4.088 4.088 4.253 -0.165 RESID 52 (L): C 180.091 180.091 179.270 0.821 RESID 52 (L): CA 57.851 57.851 56.572 1.279 RESID 52 (L): CB 41.165 41.165 40.670 0.495 RESID 53 (Q): N 121.069 121.069 119.782 1.287 RESID 53 (Q): HA 4.180 4.180 4.044 0.136 RESID 53 (Q): C 178.551 178.551 178.204 0.347 RESID 53 (Q): CA 58.801 58.801 58.728 0.073 RESID 53 (Q): CB 27.751 27.751 28.190 -0.439 RESID 53 (Q): H 8.075 8.075 7.855 0.220 RESID 54 (Q): N 119.983 119.983 117.789 2.194 RESID 54 (Q): HA 4.020 4.020 4.058 -0.038 RESID 54 (Q): C 179.376 179.376 178.658 0.718 RESID 54 (Q): CA 58.832 58.832 58.214 0.618 RESID 54 (Q): CB 28.078 28.078 28.030 0.048 RESID 54 (Q): H 7.900 7.900 8.084 -0.184 RESID 55 (H): N 120.410 120.410 119.505 0.905 RESID 55 (H): HA 4.314 4.314 4.244 0.070 RESID 55 (H): C 176.222 176.222 176.841 -0.619 RESID 55 (H): CA 60.002 60.002 59.212 0.790 RESID 55 (H): CB 28.163 28.163 29.848 -1.685 RESID 55 (H): H 8.637 8.637 7.661 0.976 RESID 56 (K): N 120.014 120.014 117.374 2.640 RESID 56 (K): HA 3.765 3.765 3.997 -0.232 RESID 56 (K): C 179.024 179.024 178.685 0.339 RESID 56 (K): CA 59.646 59.646 58.503 1.143 RESID 56 (K): CB 32.195 32.195 32.707 -0.512 RESID 56 (K): H 7.944 7.944 7.517 0.427 RESID 57 (L): N 119.352 119.352 117.314 2.038 RESID 57 (L): HA 4.054 4.054 4.266 -0.212 RESID 57 (L): C 179.386 179.386 178.583 0.803 RESID 57 (L): CA 57.646 57.646 58.257 -0.611 RESID 57 (L): CB 41.779 41.779 41.276 0.503 RESID 57 (L): H 7.870 7.870 8.021 -0.151 RESID 58 (K): N 121.054 121.054 118.302 2.752 RESID 58 (K): HA 3.968 3.968 3.967 0.001 RESID 58 (K): C 178.872 178.872 179.090 -0.218 RESID 58 (K): CA 59.306 59.306 59.044 0.262 RESID 58 (K): CB 32.253 32.253 32.010 0.243 RESID 58 (K): H 7.943 7.943 7.856 0.087 RESID 59 (M): N 117.676 117.676 119.550 -1.874 RESID 59 (M): HA 4.164 4.164 4.278 -0.114 RESID 59 (M): C 179.131 179.131 177.323 1.808 RESID 59 (M): CA 57.271 57.271 58.450 -1.179 RESID 59 (M): CB 31.676 31.676 32.961 -1.285 RESID 59 (M): H 7.910 7.910 7.524 0.386 RESID 60 (E): N 120.695 120.695 118.414 2.281 RESID 60 (E): HA 4.000 4.000 4.078 -0.078 RESID 60 (E): C 178.407 178.407 178.755 -0.348 RESID 60 (E): CA 59.278 59.278 58.638 0.640 RESID 60 (E): CB 29.469 29.469 29.593 -0.124 RESID 60 (E): H 8.005 8.005 7.773 0.232 RESID 61 (K): N 119.944 119.944 120.411 -0.467 RESID 61 (K): HA 4.074 4.074 3.997 0.077 RESID 61 (K): C 179.350 179.350 178.595 0.755 RESID 61 (K): CA 59.052 59.052 59.907 -0.856 RESID 61 (K): CB 32.241 32.241 32.629 -0.388 RESID 61 (K): H 7.993 7.993 8.383 -0.390 RESID 62 (E): N 119.421 119.421 117.769 1.652 RESID 62 (E): HA 4.052 4.052 4.037 0.015 RESID 62 (E): C 178.434 178.434 178.795 -0.361 RESID 62 (E): CA 58.578 58.578 58.977 -0.399 RESID 62 (E): CB 29.511 29.511 29.030 0.481 RESID 62 (E): H 8.011 8.011 8.121 -0.110 RESID 63 (R): N 120.087 120.087 119.984 0.103 RESID 63 (R): HA 4.063 4.063 4.025 0.038 RESID 63 (R): C 178.289 178.289 178.444 -0.155 RESID 63 (R): CA 58.729 58.729 59.203 -0.474 RESID 63 (R): CB 29.984 29.984 30.165 -0.181 RESID 63 (R): H 8.038 8.038 7.594 0.444 RESID 64 (N): N 117.835 117.835 117.572 0.263 RESID 64 (N): HA 4.526 4.526 4.538 -0.012 RESID 64 (N): C 176.397 176.397 177.617 -1.220 RESID 64 (N): CA 54.675 54.675 56.083 -1.408 RESID 64 (N): CB 38.495 38.495 38.662 -0.167 RESID 64 (N): H 8.176 8.176 8.063 0.113 RESID 65 (A): N 122.797 122.797 122.666 0.131 RESID 65 (A): HA 4.204 4.204 4.133 0.071 RESID 65 (A): C 178.776 178.776 179.756 -0.980 RESID 65 (A): CA 53.758 53.758 54.879 -1.121 RESID 65 (A): CB 18.769 18.769 18.635 0.134 RESID 65 (A): H 7.883 7.883 7.759 0.124 RESID 66 (R): N 118.042 118.042 117.271 0.771 RESID 66 (R): HA 4.213 4.213 4.214 -0.001 RESID 66 (R): C 177.040 177.040 177.905 -0.865 RESID 66 (R): CA 57.070 57.070 57.948 -0.878 RESID 66 (R): CB 30.385 30.385 30.366 0.019 RESID 66 (R): H 7.855 7.855 8.063 -0.208 RESID 67 (R): N 120.431 120.431 119.118 1.313 RESID 67 (R): HA 4.214 4.214 4.453 -0.239 RESID 67 (R): C 176.547 176.547 175.403 1.144 RESID 67 (R): CA 56.886 56.886 55.422 1.464 RESID 67 (R): CB 30.325 30.325 30.073 0.252 RESID 67 (R): H 7.873 7.873 7.691 0.182 RESID 68 (K): N 121.690 121.690 121.637 0.053 RESID 68 (K): HA 4.265 4.265 4.196 0.069 RESID 68 (K): C 176.561 176.561 176.422 0.139 RESID 68 (K): CA 56.926 56.926 57.347 -0.422 RESID 68 (K): CB 32.886 32.886 31.684 1.202 RESID 68 (K): H 8.040 8.040 7.670 0.370 RESID 69 (K): N 122.486 122.486 123.931 -1.445 RESID 69 (K): HA 4.269 4.269 4.346 -0.077 RESID 69 (K): C 176.383 176.383 175.459 0.924 RESID 69 (K): CA 56.500 56.500 56.279 0.221 RESID 69 (K): CB 33.100 33.100 33.344 -0.245 RESID 69 (K): H 8.116 8.116 8.148 -0.032 RESID 70 (K): N 123.589 123.589 121.535 2.054 RESID 70 (K): HA 4.247 4.247 4.601 -0.354 RESID 70 (K): C 175.618 175.618 175.638 -0.020 RESID 70 (K): CA 56.693 56.693 56.017 0.676 RESID 70 (K): CB 33.089 33.089 32.894 0.195 RESID 70 (K): H 8.247 8.247 7.930 0.317 N HA C CA CB H RESID 3 (E): -1.048 0.052 1.065 0.486 -0.098 0.158 RESID 4 (E): 2.210 -0.016 0.770 0.785 -0.166 0.025 RESID 5 (E): 1.368 -0.097 0.583 1.190 2.203 0.018 RESID 6 (M): -2.913 -0.896 0.045 1.693 0.210 -0.065 RESID 7 (G): 0.197 ----- 1.752 0.052 ----- 0.387 RESID 8 (T): 2.644 -0.139 -0.234 0.303 -0.840 0.543 RESID 9 (A): 0.545 -0.325 0.469 0.679 -0.616 0.522 RESID 10 (K): -2.970 -0.192 0.493 1.513 -0.360 0.058 RESID 11 (K): 2.466 -0.142 0.052 1.221 0.119 -0.192 RESID 12 (G): 0.703 ----- -1.411 1.734 ----- 0.905 RESID 13 (L): 2.214 0.076 0.002 0.461 0.656 0.436 RESID 14 (L): -1.139 -0.054 0.442 0.419 -0.670 -0.511 RESID 15 (E): -0.773 -0.091 0.166 0.115 0.886 -0.046 RESID 16 (H): -0.467 0.097 0.924 -1.012 1.800 0.648 RESID 17 (G): 4.696 ----- -1.020 0.659 ----- -0.041 RESID 18 (R): 8.139 -0.483 0.357 -1.837 -0.341 0.049 RESID 19 (N): 0.168 0.099 -0.713 -1.700 -0.432 -0.421 RESID 20 (W): -3.297 0.074 0.228 -0.846 1.429 -0.846 RESID 21 (S): -2.340 0.010 0.216 -0.023 0.180 0.323 RESID 22 (A): 0.709 -0.259 0.755 -0.286 -1.316 -0.471 RESID 23 (I): -0.419 -0.142 -0.140 3.377 1.729 0.003 RESID 24 (A): 1.610 -0.191 1.102 0.737 -0.016 0.465 RESID 25 (R): -1.675 -0.182 0.252 0.510 -0.098 -0.144 RESID 26 (M): -1.933 -0.261 -0.235 0.172 1.186 -0.247 RESID 27 (V): 4.452 -0.693 1.685 1.645 0.255 0.226 RESID 28 (G): 1.161 ----- 0.902 2.024 ----- 0.932 RESID 29 (S): -0.558 0.034 -0.078 -1.731 0.147 0.140 RESID 30 (K): 0.355 ----- ----- ----- ----- -1.403 RESID 31 (T): -5.782 0.117 -0.143 -3.267 2.817 0.786 RESID 32 (V): -4.979 -0.188 -0.069 1.797 0.171 0.048 RESID 33 (S): -0.687 -0.048 0.515 0.374 -0.160 0.132 RESID 34 (Q): -0.842 0.122 2.237 0.461 1.075 -0.197 RESID 35 (C): 3.662 0.040 -1.343 5.793 -0.032 0.965 RESID 36 (K): -0.725 -1.175 -0.932 0.473 0.096 -0.259 RESID 37 (N): -0.488 0.458 -0.135 0.271 0.038 0.180 RESID 38 (F): -0.063 -0.243 -0.978 0.511 0.719 0.709 RESID 39 (Y): -4.644 -0.170 ----- 0.847 0.063 0.159 RESID 48 (L): ----- -0.078 1.364 -0.206 -0.343 ----- RESID 49 (D): -0.260 0.387 1.408 -0.436 -1.857 0.938 RESID 50 (E): 2.989 -0.020 0.122 0.625 -0.467 0.308 RESID 51 (I): -0.037 -0.020 ----- -0.194 -0.401 -0.186 RESID 52 (L): ----- -0.165 0.821 1.279 0.495 ----- RESID 53 (Q): 1.287 0.136 0.347 0.073 -0.439 0.220 RESID 54 (Q): 2.194 -0.038 0.718 0.618 0.048 -0.184 RESID 55 (H): 0.905 0.070 -0.619 0.790 -1.685 0.976 RESID 56 (K): 2.640 -0.232 0.339 1.143 -0.512 0.427 RESID 57 (L): 2.038 -0.212 0.803 -0.611 0.503 -0.151 RESID 58 (K): 2.752 0.001 -0.218 0.262 0.243 0.087 RESID 59 (M): -1.874 -0.114 1.808 -1.179 -1.285 0.386 RESID 60 (E): 2.281 -0.078 -0.348 0.640 -0.124 0.232 RESID 61 (K): -0.467 0.077 0.755 -0.856 -0.388 -0.390 RESID 62 (E): 1.652 0.015 -0.361 -0.399 0.481 -0.110 RESID 63 (R): 0.103 0.038 -0.155 -0.474 -0.181 0.444 RESID 64 (N): 0.263 -0.012 -1.220 -1.408 -0.167 0.113 RESID 65 (A): 0.131 0.071 -0.980 -1.121 0.134 0.124 RESID 66 (R): 0.771 -0.001 -0.865 -0.878 0.019 -0.208 RESID 67 (R): 1.313 -0.239 1.144 1.464 0.252 0.182 RESID 68 (K): 0.053 0.069 0.139 -0.422 1.202 0.370 RESID 69 (K): -1.445 -0.077 0.924 0.221 -0.245 -0.032 RESID 70 (K): 2.054 -0.354 -0.020 0.676 0.195 0.317 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 59 Average Difference: -0.253 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 64 Average Difference: 0.092 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 58 Average Difference: -0.243 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 60 Average Difference: -0.300 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 56 Average Difference: -0.116 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 59 Average Difference: -0.154 +/- 0.464 ppm