For BMRB entry 25958: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 122.634 -1.358 RESID 2 (D): HA 4.683 4.683 4.458 0.225 RESID 2 (D): C 175.828 175.828 176.785 -0.957 RESID 2 (D): CA 54.685 54.685 56.119 -1.434 RESID 2 (D): CB 40.974 40.974 40.916 0.058 RESID 2 (D): H 8.555 8.555 8.763 -0.208 RESID 3 (D): N 119.296 119.296 120.305 -1.009 RESID 3 (D): HA 4.580 4.580 4.457 0.123 RESID 3 (D): C 175.884 175.884 175.829 0.055 RESID 3 (D): CA 54.119 54.119 53.526 0.593 RESID 3 (D): CB 41.305 41.305 39.450 1.855 RESID 3 (D): H 8.004 8.004 8.572 -0.568 RESID 4 (E): N 120.922 120.922 120.357 0.565 RESID 4 (E): HA 4.135 4.135 4.052 0.083 RESID 4 (E): C 174.979 174.979 176.017 -1.038 RESID 4 (E): CA 56.871 56.871 56.554 0.317 RESID 4 (E): CB 30.780 30.780 29.611 1.169 RESID 4 (E): H 7.945 7.945 7.750 0.195 RESID 5 (L): N 124.551 124.551 127.935 -3.384 RESID 5 (L): HA 4.539 4.539 4.234 0.305 RESID 5 (L): C 175.305 175.305 175.641 -0.336 RESID 5 (L): CA 54.871 54.871 55.077 -0.206 RESID 5 (L): CB 42.841 42.841 41.887 0.954 RESID 5 (L): H 8.042 8.042 8.422 -0.380 RESID 6 (L): N 127.945 127.945 128.133 -0.188 RESID 6 (L): HA 4.512 4.512 4.695 -0.183 RESID 6 (L): C 174.919 174.919 176.201 -1.282 RESID 6 (L): CA 53.517 53.517 54.229 -0.712 RESID 6 (L): CB 45.589 45.589 43.462 2.127 RESID 6 (L): H 8.799 8.799 8.199 0.600 RESID 7 (Y): N 117.176 117.176 120.647 -3.471 RESID 7 (Y): HA 5.157 5.157 4.944 0.213 RESID 7 (Y): C 175.335 175.335 174.801 0.534 RESID 7 (Y): CA 57.432 57.432 57.357 0.075 RESID 7 (Y): CB 40.944 40.944 40.870 0.074 RESID 7 (Y): H 8.583 8.583 8.494 0.089 RESID 8 (L): N 128.094 128.094 124.778 3.316 RESID 8 (L): HA 5.152 5.152 4.829 0.323 RESID 8 (L): C 173.946 173.946 174.640 -0.694 RESID 8 (L): CA 51.618 51.618 52.652 -1.034 RESID 8 (L): CB 45.412 45.412 43.412 2.000 RESID 8 (L): H 9.308 9.308 8.621 0.687 RESID 9 (P): HA 4.527 4.527 4.588 -0.061 RESID 9 (P): C 176.758 176.758 176.089 0.669 RESID 9 (P): CA 62.090 62.090 62.837 -0.747 RESID 9 (P): CB 31.873 31.873 31.308 0.565 RESID 10 (V): N 124.047 124.047 123.263 0.784 RESID 10 (V): HA 4.209 4.209 4.335 -0.126 RESID 10 (V): C 173.446 173.446 175.465 -2.019 RESID 10 (V): CA 61.618 61.618 61.401 0.217 RESID 10 (V): CB 35.669 35.669 35.329 0.340 RESID 10 (V): H 9.193 9.193 8.202 0.991 RESID 11 (R): N 127.433 127.433 125.352 2.081 RESID 11 (R): HA 4.699 4.699 4.686 0.013 RESID 11 (R): C 176.092 176.092 175.016 1.076 RESID 11 (R): CA 55.367 55.367 55.332 0.035 RESID 11 (R): CB 30.605 30.605 30.079 0.526 RESID 11 (R): H 9.053 9.053 8.681 0.372 RESID 12 (G): N 115.279 115.279 111.675 3.604 RESID 12 (G): C 173.823 173.823 174.134 -0.311 RESID 12 (G): CA 44.951 44.951 45.383 -0.432 RESID 12 (G): H 8.614 8.614 8.146 0.468 RESID 13 (R): N 125.500 125.500 123.671 1.829 RESID 13 (R): HA 3.852 3.852 4.204 -0.352 RESID 13 (R): C 177.793 177.793 177.995 -0.202 RESID 13 (R): CA 59.204 59.204 58.602 0.602 RESID 13 (R): CB 29.767 29.767 30.396 -0.629 RESID 13 (R): H 8.774 8.774 8.606 0.168 RESID 14 (E): N 119.254 119.254 117.878 1.376 RESID 14 (E): HA 4.082 4.082 4.191 -0.109 RESID 14 (E): C 179.794 179.794 178.586 1.208 RESID 14 (E): CA 60.362 60.362 60.129 0.233 RESID 14 (E): CB 28.959 28.959 28.924 0.035 RESID 14 (E): H 8.888 8.888 8.914 -0.026 RESID 15 (T): N 117.699 117.699 115.703 1.996 RESID 15 (T): HA 3.784 3.784 4.041 -0.257 RESID 15 (T): C 175.457 175.457 176.328 -0.871 RESID 15 (T): CA 66.498 66.498 66.121 0.377 RESID 15 (T): CB 67.813 67.813 68.130 -0.317 RESID 15 (T): H 7.958 7.958 8.264 -0.306 RESID 16 (Y): N 122.365 122.365 122.712 -0.347 RESID 16 (Y): HA 3.742 3.742 3.976 -0.234 RESID 16 (Y): C 175.895 175.895 177.409 -1.514 RESID 16 (Y): CA 63.096 63.096 61.576 1.520 RESID 16 (Y): CB 39.224 39.224 38.633 0.591 RESID 16 (Y): H 8.042 8.042 8.197 -0.155 RESID 17 (E): N 116.940 116.940 118.664 -1.724 RESID 17 (E): HA 3.827 3.827 3.609 0.218 RESID 17 (E): C 179.448 179.448 179.042 0.406 RESID 17 (E): CA 59.879 59.879 59.397 0.482 RESID 17 (E): CB 29.245 29.245 29.399 -0.154 RESID 17 (E): H 8.713 8.713 7.871 0.842 RESID 18 (M): N 118.965 118.965 120.105 -1.140 RESID 18 (M): HA 4.291 4.291 4.195 0.096 RESID 18 (M): C 178.050 178.050 178.179 -0.129 RESID 18 (M): CA 58.815 58.815 58.005 0.810 RESID 18 (M): CB 32.736 32.736 32.779 -0.043 RESID 18 (M): H 7.505 7.505 7.993 -0.488 RESID 19 (L): N 117.499 117.499 120.666 -3.167 RESID 19 (L): HA 3.823 3.823 4.049 -0.226 RESID 19 (L): C 178.443 178.443 179.623 -1.180 RESID 19 (L): CA 57.561 57.561 58.148 -0.586 RESID 19 (L): CB 41.755 41.755 41.049 0.706 RESID 19 (L): H 8.151 8.151 8.578 -0.427 RESID 20 (L): N 120.873 120.873 120.505 0.368 RESID 20 (L): HA 3.764 3.764 3.768 -0.004 RESID 20 (L): C 178.475 178.475 178.480 -0.005 RESID 20 (L): CA 58.702 58.702 58.231 0.471 RESID 20 (L): CB 41.865 41.865 41.707 0.158 RESID 20 (L): H 8.649 8.649 8.736 -0.087 RESID 21 (E): N 118.433 118.433 120.033 -1.600 RESID 21 (E): HA 4.061 4.061 3.923 0.138 RESID 21 (E): C 179.572 179.572 178.944 0.628 RESID 21 (E): CA 59.700 59.700 59.784 -0.084 RESID 21 (E): CB 29.294 29.294 29.631 -0.337 RESID 21 (E): H 7.379 7.379 8.040 -0.661 RESID 22 (I): N 116.978 116.978 119.385 -2.407 RESID 22 (I): HA 3.715 3.715 3.718 -0.003 RESID 22 (I): C 177.909 177.909 178.206 -0.297 RESID 22 (I): CA 64.520 64.520 64.580 -0.060 RESID 22 (I): CB 37.912 37.912 37.708 0.204 RESID 22 (I): H 7.649 7.649 8.204 -0.555 RESID 23 (K): N 122.631 122.631 120.421 2.210 RESID 23 (K): HA 3.708 3.708 3.982 -0.274 RESID 23 (K): C 177.322 177.322 178.337 -1.015 RESID 23 (K): CA 60.543 60.543 59.087 1.456 RESID 23 (K): CB 32.495 32.495 31.964 0.531 RESID 23 (K): H 9.094 9.094 7.710 1.384 RESID 24 (E): N 117.756 117.756 120.396 -2.640 RESID 24 (E): HA 4.241 4.241 4.016 0.225 RESID 24 (E): C 177.755 177.755 178.807 -1.052 RESID 24 (E): CA 59.767 59.767 59.715 0.051 RESID 24 (E): CB 29.767 29.767 29.659 0.108 RESID 24 (E): H 8.320 8.320 8.290 0.030 RESID 25 (S): N 114.010 114.010 116.379 -2.369 RESID 25 (S): HA 4.174 4.174 4.119 0.055 RESID 25 (S): C 175.840 175.840 176.928 -1.088 RESID 25 (S): CA 62.272 62.272 61.627 0.645 RESID 25 (S): CB 63.277 63.277 63.087 0.191 RESID 25 (S): H 7.425 7.425 8.558 -1.133 RESID 26 (L): N 122.202 122.202 122.354 -0.152 RESID 26 (L): HA 4.045 4.045 4.155 -0.110 RESID 26 (L): C 180.418 180.418 178.084 2.334 RESID 26 (L): CA 57.999 57.999 57.415 0.584 RESID 26 (L): CB 42.710 42.710 41.067 1.643 RESID 26 (L): H 7.625 7.625 7.699 -0.074 RESID 27 (E): N 118.591 118.591 120.048 -1.457 RESID 27 (E): HA 4.079 4.079 3.976 0.103 RESID 27 (E): C 180.128 180.128 179.482 0.646 RESID 27 (E): CA 59.636 59.636 59.737 -0.101 RESID 27 (E): CB 29.557 29.557 29.666 -0.109 RESID 27 (E): H 8.593 8.593 7.944 0.649 RESID 28 (L): N 119.793 119.793 119.680 0.113 RESID 28 (L): HA 3.967 3.967 4.195 -0.228 RESID 28 (L): C 178.567 178.567 179.052 -0.485 RESID 28 (L): CA 57.289 57.289 58.038 -0.748 RESID 28 (L): CB 41.847 41.847 41.414 0.433 RESID 28 (L): H 8.468 8.468 8.696 -0.228 RESID 29 (M): N 115.804 115.804 119.484 -3.680 RESID 29 (M): HA 3.928 3.928 4.033 -0.105 RESID 29 (M): C 177.907 177.907 178.066 -0.159 RESID 29 (M): CA 58.463 58.463 58.886 -0.423 RESID 29 (M): CB 33.047 33.047 32.714 0.333 RESID 29 (M): H 7.279 7.279 8.145 -0.866 RESID 30 (Q): N 114.048 114.048 114.960 -0.912 RESID 30 (Q): HA 4.120 4.120 4.167 -0.047 RESID 30 (Q): C 176.520 176.520 176.657 -0.137 RESID 30 (Q): CA 56.935 56.935 57.880 -0.945 RESID 30 (Q): CB 28.342 28.342 28.964 -0.622 RESID 30 (Q): H 7.138 7.138 8.152 -1.014 RESID 31 (Y): N 117.000 117.000 120.509 -3.509 RESID 31 (Y): HA 4.483 4.483 4.382 0.101 RESID 31 (Y): C 176.095 176.095 175.852 0.243 RESID 31 (Y): CA 58.425 58.425 58.727 -0.302 RESID 31 (Y): CB 38.492 38.492 40.361 -1.869 RESID 31 (Y): H 7.764 7.764 7.564 0.200 RESID 32 (L): N 120.517 120.517 118.788 1.729 RESID 32 (L): HA 2.906 2.906 4.370 -1.464 RESID 32 (L): C 174.141 174.141 174.954 -0.813 RESID 32 (L): CA 52.337 52.337 52.448 -0.111 RESID 32 (L): CB 42.269 42.269 41.033 1.236 RESID 32 (L): H 7.368 7.368 8.036 -0.668 RESID 34 (Q): HA 4.547 4.547 4.177 0.370 RESID 34 (Q): CB 32.286 32.286 26.782 5.504 RESID 35 (H): N 124.090 124.090 121.453 2.637 RESID 35 (H): HA 4.472 4.472 4.121 0.351 RESID 35 (H): C 177.836 177.836 177.102 0.734 RESID 35 (H): CA 59.366 59.366 60.482 -1.116 RESID 35 (H): CB 29.512 29.512 30.026 -0.515 RESID 35 (H): H 8.869 8.869 8.473 0.396 RESID 36 (T): N 119.182 119.182 114.134 5.048 RESID 36 (T): HA 3.946 3.946 4.146 -0.200 RESID 36 (T): C 176.029 176.029 176.768 -0.739 RESID 36 (T): CA 66.606 66.606 66.997 -0.391 RESID 36 (T): CB 68.598 68.598 68.480 0.118 RESID 36 (T): H 7.138 7.138 8.664 -1.526 RESID 37 (I): N 122.903 122.903 120.849 2.054 RESID 37 (I): HA 3.562 3.562 3.898 -0.336 RESID 37 (I): C 177.685 177.685 177.858 -0.173 RESID 37 (I): CA 65.667 65.667 65.072 0.595 RESID 37 (I): CB 38.204 38.204 37.465 0.739 RESID 37 (I): H 7.193 7.193 7.917 -0.724 RESID 38 (E): N 118.719 118.719 120.273 -1.554 RESID 38 (E): HA 4.049 4.049 4.007 0.042 RESID 38 (E): C 179.575 179.575 178.969 0.606 RESID 38 (E): CA 59.745 59.745 59.829 -0.084 RESID 38 (E): CB 29.441 29.441 29.361 0.080 RESID 38 (E): H 8.578 8.578 8.742 -0.164 RESID 39 (T): N 116.297 116.297 116.897 -0.600 RESID 39 (T): HA 3.936 3.936 4.010 -0.074 RESID 39 (T): C 176.203 176.203 176.537 -0.334 RESID 39 (T): CA 66.989 66.989 67.507 -0.518 RESID 39 (T): CB 68.845 68.845 68.743 0.102 RESID 39 (T): H 8.124 8.124 7.850 0.274 RESID 40 (Y): N 123.453 123.453 123.394 0.059 RESID 40 (Y): HA 4.223 4.223 4.186 0.037 RESID 40 (Y): C 178.058 178.058 177.367 0.691 RESID 40 (Y): CA 61.902 61.902 60.726 1.176 RESID 40 (Y): CB 38.583 38.583 38.183 0.400 RESID 40 (Y): H 7.730 7.730 8.684 -0.954 RESID 41 (R): N 119.944 119.944 118.918 1.026 RESID 41 (R): HA 3.802 3.802 3.599 0.203 RESID 41 (R): C 179.552 179.552 178.856 0.696 RESID 41 (R): CA 60.487 60.487 58.575 1.912 RESID 41 (R): CB 30.078 30.078 29.619 0.459 RESID 41 (R): H 8.635 8.635 8.342 0.293 RESID 42 (Q): N 119.455 119.455 118.386 1.069 RESID 42 (Q): HA 4.083 4.083 3.954 0.129 RESID 42 (Q): C 178.700 178.700 178.270 0.430 RESID 42 (Q): CA 58.828 58.828 59.125 -0.297 RESID 42 (Q): CB 28.352 28.352 28.412 -0.060 RESID 42 (Q): H 8.225 8.225 8.477 -0.252 RESID 43 (Q): N 118.905 118.905 120.527 -1.622 RESID 43 (Q): HA 4.088 4.088 3.973 0.115 RESID 43 (Q): C 178.664 178.664 178.299 0.365 RESID 43 (Q): CA 58.347 58.347 59.245 -0.898 RESID 43 (Q): CB 28.179 28.179 28.520 -0.341 RESID 43 (Q): H 7.894 7.894 8.420 -0.526 RESID 44 (Q): N 117.762 117.762 119.231 -1.469 RESID 44 (Q): HA 3.947 3.947 4.154 -0.207 RESID 44 (Q): C 178.320 178.320 178.657 -0.337 RESID 44 (Q): CA 57.285 57.285 58.832 -1.547 RESID 44 (Q): CB 28.161 28.161 28.449 -0.288 RESID 44 (Q): H 8.034 8.034 8.255 -0.221 RESID 45 (Q): N 119.382 119.382 118.838 0.544 RESID 45 (Q): HA 4.191 4.191 3.992 0.199 RESID 45 (Q): C 177.742 177.742 179.070 -1.328 RESID 45 (Q): CA 58.171 58.171 58.477 -0.306 RESID 45 (Q): CB 28.493 28.493 28.331 0.162 RESID 45 (Q): H 7.997 7.997 7.601 0.396 RESID 46 (Q): N 118.664 118.664 120.004 -1.340 RESID 46 (Q): HA 4.196 4.196 3.980 0.216 RESID 46 (Q): C 177.540 177.540 178.630 -1.090 RESID 46 (Q): CA 57.685 57.685 58.839 -1.154 RESID 46 (Q): CB 28.743 28.743 28.505 0.238 RESID 46 (Q): H 7.870 7.870 8.336 -0.466 RESID 47 (Q): N 118.622 118.622 118.199 0.423 RESID 47 (Q): C 177.073 177.073 178.333 -1.260 RESID 47 (Q): CA 57.328 57.328 58.710 -1.382 RESID 47 (Q): CB 28.925 28.925 28.705 0.220 RESID 47 (Q): H 8.043 8.043 8.542 -0.499 RESID 48 (H): HA 4.573 4.573 4.252 0.321 RESID 48 (H): C 176.277 176.277 176.792 -0.515 RESID 48 (H): CA 57.913 57.913 59.574 -1.661 RESID 48 (H): CB 30.219 30.219 29.729 0.490 RESID 49 (Q): N 119.554 119.554 116.023 3.531 RESID 49 (Q): HA 4.215 4.215 4.053 0.162 RESID 49 (Q): C 176.896 176.896 177.084 -0.188 RESID 49 (Q): CA 57.545 57.545 57.861 -0.316 RESID 49 (Q): CB 28.874 28.874 28.835 0.039 RESID 49 (Q): H 8.117 8.117 7.817 0.300 RESID 50 (H): N 118.665 118.665 116.258 2.407 RESID 50 (H): HA 4.548 4.548 4.544 0.004 RESID 50 (H): C 176.265 176.265 177.420 -1.155 RESID 50 (H): CA 57.300 57.300 57.515 -0.215 RESID 50 (H): CB 30.189 30.189 30.275 -0.086 RESID 50 (H): H 8.138 8.138 7.438 0.700 RESID 51 (L): N 121.208 121.208 121.931 -0.723 RESID 51 (L): HA 4.170 4.170 4.070 0.100 RESID 51 (L): C 177.627 177.627 177.155 0.472 RESID 51 (L): CA 56.203 56.203 57.712 -1.509 RESID 51 (L): CB 42.144 42.144 41.947 0.197 RESID 51 (L): H 7.809 7.809 8.246 -0.437 RESID 52 (L): N 120.700 120.700 119.458 1.242 RESID 52 (L): HA 4.178 4.178 4.085 0.093 RESID 52 (L): C 177.799 177.799 176.342 1.457 RESID 52 (L): CA 55.993 55.993 55.971 0.022 RESID 52 (L): CB 42.118 42.118 42.329 -0.211 RESID 52 (L): H 7.924 7.924 7.561 0.363 RESID 53 (Q): N 119.631 119.631 115.909 3.722 RESID 53 (Q): HA 4.215 4.215 4.010 0.205 RESID 53 (Q): C 176.327 176.327 175.154 1.173 RESID 53 (Q): CA 56.492 56.492 56.195 0.297 RESID 53 (Q): CB 29.202 29.202 27.465 1.737 RESID 53 (Q): H 7.986 7.986 8.019 -0.033 RESID 54 (K): N 121.278 121.278 120.526 0.752 RESID 54 (K): HA 4.227 4.227 4.480 -0.253 RESID 54 (K): C 176.812 176.812 176.339 0.473 RESID 54 (K): CA 56.680 56.680 55.961 0.719 RESID 54 (K): CB 32.898 32.898 33.642 -0.744 RESID 54 (K): H 8.053 8.053 8.744 -0.691 RESID 55 (Q): N 120.539 120.539 119.340 1.199 RESID 55 (Q): HA 4.322 4.322 4.499 -0.177 RESID 55 (Q): C 176.291 176.291 177.089 -0.798 RESID 55 (Q): CA 56.199 56.199 56.069 0.130 RESID 55 (Q): CB 29.392 29.392 29.406 -0.014 RESID 55 (Q): H 8.249 8.249 7.955 0.294 RESID 56 (T): N 114.334 114.334 114.680 -0.346 RESID 56 (T): HA 4.347 4.347 4.169 0.178 RESID 56 (T): C 174.526 174.526 173.757 0.769 RESID 56 (T): CA 62.075 62.075 63.704 -1.629 RESID 56 (T): CB 69.852 69.852 69.212 0.640 RESID 56 (T): H 8.063 8.063 8.574 -0.511 RESID 57 (S): N 117.856 117.856 114.362 3.494 RESID 57 (S): HA 4.502 4.502 4.782 -0.280 RESID 57 (S): C 174.275 174.275 172.744 1.531 RESID 57 (S): CA 58.405 58.405 57.890 0.515 RESID 57 (S): CB 63.949 63.949 65.218 -1.269 RESID 57 (S): H 8.163 8.163 7.941 0.222 RESID 58 (I): N 122.144 122.144 123.722 -1.578 RESID 58 (I): HA 4.194 4.194 4.447 -0.253 RESID 58 (I): C 176.006 176.006 174.679 1.327 RESID 58 (I): CA 61.275 61.275 60.628 0.647 RESID 58 (I): CB 38.820 38.820 40.663 -1.843 RESID 58 (I): H 8.049 8.049 8.524 -0.475 RESID 59 (Q): N 124.842 124.842 124.473 0.369 RESID 59 (Q): HA 4.416 4.416 5.003 -0.587 RESID 59 (Q): C 174.974 174.974 174.239 0.735 RESID 59 (Q): CA 55.845 55.845 54.922 0.923 RESID 59 (Q): CB 29.748 29.748 31.740 -1.992 RESID 59 (Q): H 8.327 8.327 8.714 -0.387 N HA C CA CB H RESID 3 (D): -1.009 0.123 0.055 0.593 1.855 -0.568 RESID 4 (E): 0.565 0.083 -1.038 0.317 1.169 0.195 RESID 5 (L): -3.384 0.305 -0.336 -0.206 0.954 -0.380 RESID 6 (L): -0.188 -0.183 -1.282 -0.712 2.127 0.600 RESID 7 (Y): -3.471 0.213 0.534 0.075 0.074 0.089 RESID 8 (L): 3.316 0.323 -0.694 -1.034 2.000 0.687 RESID 9 (P): ----- -0.061 0.669 -0.747 0.565 ----- RESID 10 (V): 0.784 -0.126 -2.019 0.217 0.340 0.991 RESID 11 (R): 2.081 0.013 1.076 0.035 0.526 0.372 RESID 12 (G): 3.604 ----- -0.311 -0.432 ----- 0.468 RESID 13 (R): 1.829 -0.352 -0.202 0.602 -0.629 0.168 RESID 14 (E): 1.376 -0.109 1.208 0.233 0.035 -0.026 RESID 15 (T): 1.996 -0.257 -0.871 0.377 -0.317 -0.306 RESID 16 (Y): -0.347 -0.234 -1.514 1.520 0.591 -0.155 RESID 17 (E): -1.724 0.218 0.406 0.482 -0.154 0.842 RESID 18 (M): -1.140 0.096 -0.129 0.810 -0.043 -0.488 RESID 19 (L): -3.167 -0.226 -1.180 -0.586 0.706 -0.427 RESID 20 (L): 0.368 -0.004 -0.005 0.471 0.158 -0.087 RESID 21 (E): -1.600 0.138 0.628 -0.084 -0.337 -0.661 RESID 22 (I): -2.407 -0.003 -0.297 -0.060 0.204 -0.555 RESID 23 (K): 2.210 -0.274 -1.015 1.456 0.531 1.384 RESID 24 (E): -2.640 0.225 -1.052 0.051 0.108 0.030 RESID 25 (S): -2.369 0.055 -1.088 0.645 0.191 -1.133 RESID 26 (L): -0.152 -0.110 2.334 0.584 1.643 -0.074 RESID 27 (E): -1.457 0.103 0.646 -0.101 -0.109 0.649 RESID 28 (L): 0.113 -0.228 -0.485 -0.748 0.433 -0.228 RESID 29 (M): -3.680 -0.105 -0.159 -0.423 0.333 -0.866 RESID 30 (Q): -0.912 -0.047 -0.137 -0.945 -0.622 -1.014 RESID 31 (Y): -3.509 0.101 0.243 -0.302 -1.869 0.200 RESID 32 (L): 1.729 -1.464 -0.813 -0.111 1.236 -0.668 RESID 34 (Q): ----- 0.370 ----- ----- 5.504 ----- RESID 35 (H): 2.637 0.351 0.734 -1.116 -0.515 0.396 RESID 36 (T): 5.048 -0.200 -0.739 -0.391 0.118 -1.526 RESID 37 (I): 2.054 -0.336 -0.173 0.595 0.739 -0.724 RESID 38 (E): -1.554 0.042 0.606 -0.084 0.080 -0.164 RESID 39 (T): -0.600 -0.074 -0.334 -0.518 0.102 0.274 RESID 40 (Y): 0.059 0.037 0.691 1.176 0.400 -0.954 RESID 41 (R): 1.026 0.203 0.696 1.912 0.459 0.293 RESID 42 (Q): 1.069 0.129 0.430 -0.297 -0.060 -0.252 RESID 43 (Q): -1.622 0.115 0.365 -0.898 -0.341 -0.526 RESID 44 (Q): -1.469 -0.207 -0.337 -1.547 -0.288 -0.221 RESID 45 (Q): 0.544 0.199 -1.328 -0.306 0.162 0.396 RESID 46 (Q): -1.340 0.216 -1.090 -1.154 0.238 -0.466 RESID 47 (Q): 0.423 ----- -1.260 -1.382 0.220 -0.499 RESID 48 (H): ----- 0.321 -0.515 -1.661 0.490 ----- RESID 49 (Q): 3.531 0.162 -0.188 -0.316 0.039 0.300 RESID 50 (H): 2.407 0.004 -1.155 -0.215 -0.086 0.700 RESID 51 (L): -0.723 0.100 0.472 -1.509 0.197 -0.437 RESID 52 (L): 1.242 0.093 1.457 0.022 -0.211 0.363 RESID 53 (Q): 3.722 0.205 1.173 0.297 1.737 -0.033 RESID 54 (K): 0.752 -0.253 0.473 0.719 -0.744 -0.691 RESID 55 (Q): 1.199 -0.177 -0.798 0.130 -0.014 0.294 RESID 56 (T): -0.346 0.178 0.769 -1.629 0.640 -0.511 RESID 57 (S): 3.494 -0.280 1.531 0.515 -1.269 0.222 RESID 58 (I): -1.578 -0.253 1.327 0.647 -1.843 -0.475 RESID 59 (Q): 0.369 -0.587 0.735 0.923 -1.992 -0.387 DATA CS_STAT_INFO N RMS: 2.095 ppm Count: 54 Average Difference: -0.107 +/- 2.111 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 57 Average Difference: 0.020 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 56 Average Difference: 0.076 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 56 Average Difference: 0.099 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 56 Average Difference: -0.277 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 54 Average Difference: 0.107 +/- 0.572 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 122.269 -0.993 RESID 2 (D): HA 4.683 4.683 4.582 0.101 RESID 2 (D): C 175.828 175.828 175.733 0.095 RESID 2 (D): CA 54.685 54.685 55.319 -0.633 RESID 2 (D): CB 40.974 40.974 40.906 0.068 RESID 2 (D): H 8.555 8.555 8.787 -0.232 RESID 3 (D): N 119.296 119.296 118.458 0.838 RESID 3 (D): HA 4.580 4.580 4.811 -0.231 RESID 3 (D): C 175.884 175.884 175.065 0.819 RESID 3 (D): CA 54.119 54.119 53.842 0.277 RESID 3 (D): CB 41.305 41.305 41.523 -0.218 RESID 3 (D): H 8.004 8.004 7.938 0.066 RESID 4 (E): N 120.922 120.922 122.366 -1.444 RESID 4 (E): HA 4.135 4.135 4.197 -0.062 RESID 4 (E): C 174.979 174.979 175.994 -1.015 RESID 4 (E): CA 56.871 56.871 56.678 0.193 RESID 4 (E): CB 30.780 30.780 29.808 0.972 RESID 4 (E): H 7.945 7.945 7.523 0.422 RESID 5 (L): N 124.551 124.551 129.072 -4.521 RESID 5 (L): HA 4.539 4.539 4.149 0.390 RESID 5 (L): C 175.305 175.305 175.781 -0.476 RESID 5 (L): CA 54.871 54.871 54.882 -0.011 RESID 5 (L): CB 42.841 42.841 41.915 0.926 RESID 5 (L): H 8.042 8.042 8.580 -0.538 RESID 6 (L): N 127.945 127.945 126.155 1.790 RESID 6 (L): HA 4.512 4.512 4.577 -0.065 RESID 6 (L): C 174.919 174.919 176.208 -1.289 RESID 6 (L): CA 53.517 53.517 54.118 -0.601 RESID 6 (L): CB 45.589 45.589 42.991 2.598 RESID 6 (L): H 8.799 8.799 7.923 0.876 RESID 7 (Y): N 117.176 117.176 122.723 -5.547 RESID 7 (Y): HA 5.157 5.157 4.650 0.507 RESID 7 (Y): C 175.335 175.335 175.453 -0.118 RESID 7 (Y): CA 57.432 57.432 57.673 -0.242 RESID 7 (Y): CB 40.944 40.944 39.218 1.726 RESID 7 (Y): H 8.583 8.583 8.589 -0.006 RESID 8 (L): N 128.094 128.094 129.446 -1.352 RESID 8 (L): HA 5.152 5.152 4.873 0.279 RESID 8 (L): C 173.946 173.946 174.695 -0.749 RESID 8 (L): CA 51.618 51.618 51.694 -0.076 RESID 8 (L): CB 45.412 45.412 42.597 2.815 RESID 8 (L): H 9.308 9.308 8.478 0.830 RESID 9 (P): HA 4.527 4.527 4.716 -0.189 RESID 9 (P): C 176.758 176.758 175.713 1.045 RESID 9 (P): CA 62.090 62.090 62.975 -0.885 RESID 9 (P): CB 31.873 31.873 31.706 0.167 RESID 10 (V): N 124.047 124.047 123.626 0.421 RESID 10 (V): HA 4.209 4.209 4.389 -0.180 RESID 10 (V): C 173.446 173.446 174.909 -1.463 RESID 10 (V): CA 61.618 61.618 61.074 0.544 RESID 10 (V): CB 35.669 35.669 35.470 0.199 RESID 10 (V): H 9.193 9.193 8.150 1.043 RESID 11 (R): N 127.433 127.433 122.743 4.690 RESID 11 (R): HA 4.699 4.699 4.707 -0.008 RESID 11 (R): C 176.092 176.092 174.998 1.094 RESID 11 (R): CA 55.367 55.367 55.892 -0.525 RESID 11 (R): CB 30.605 30.605 30.641 -0.036 RESID 11 (R): H 9.053 9.053 8.686 0.367 RESID 12 (G): N 115.279 115.279 112.403 2.876 RESID 12 (G): C 173.823 173.823 174.668 -0.845 RESID 12 (G): CA 44.951 44.951 45.390 -0.439 RESID 12 (G): H 8.614 8.614 8.145 0.469 RESID 13 (R): N 125.500 125.500 124.527 0.973 RESID 13 (R): HA 3.852 3.852 4.177 -0.325 RESID 13 (R): C 177.793 177.793 177.857 -0.064 RESID 13 (R): CA 59.204 59.204 58.506 0.698 RESID 13 (R): CB 29.767 29.767 30.236 -0.469 RESID 13 (R): H 8.774 8.774 8.813 -0.039 RESID 14 (E): N 119.254 119.254 117.524 1.730 RESID 14 (E): HA 4.082 4.082 4.141 -0.059 RESID 14 (E): C 179.794 179.794 178.846 0.948 RESID 14 (E): CA 60.362 60.362 59.719 0.643 RESID 14 (E): CB 28.959 28.959 29.153 -0.194 RESID 14 (E): H 8.888 8.888 8.875 0.013 RESID 15 (T): N 117.699 117.699 116.447 1.252 RESID 15 (T): HA 3.784 3.784 4.069 -0.285 RESID 15 (T): C 175.457 175.457 176.133 -0.676 RESID 15 (T): CA 66.498 66.498 66.426 0.072 RESID 15 (T): CB 67.813 67.813 68.543 -0.730 RESID 15 (T): H 7.958 7.958 7.881 0.077 RESID 16 (Y): N 122.365 122.365 122.374 -0.009 RESID 16 (Y): HA 3.742 3.742 4.044 -0.302 RESID 16 (Y): C 175.895 175.895 177.250 -1.355 RESID 16 (Y): CA 63.096 63.096 61.736 1.360 RESID 16 (Y): CB 39.224 39.224 38.767 0.457 RESID 16 (Y): H 8.042 8.042 8.331 -0.289 RESID 17 (E): N 116.940 116.940 119.474 -2.534 RESID 17 (E): HA 3.827 3.827 3.772 0.055 RESID 17 (E): C 179.448 179.448 178.966 0.482 RESID 17 (E): CA 59.879 59.879 59.620 0.260 RESID 17 (E): CB 29.245 29.245 29.476 -0.231 RESID 17 (E): H 8.713 8.713 8.246 0.467 RESID 18 (M): N 118.965 118.965 119.036 -0.071 RESID 18 (M): HA 4.291 4.291 4.245 0.046 RESID 18 (M): C 178.050 178.050 178.303 -0.253 RESID 18 (M): CA 58.815 58.815 57.641 1.174 RESID 18 (M): CB 32.736 32.736 32.592 0.144 RESID 18 (M): H 7.505 7.505 7.628 -0.122 RESID 19 (L): N 117.499 117.499 122.065 -4.566 RESID 19 (L): HA 3.823 3.823 4.006 -0.183 RESID 19 (L): C 178.443 178.443 178.649 -0.206 RESID 19 (L): CA 57.561 57.561 58.328 -0.767 RESID 19 (L): CB 41.755 41.755 41.722 0.033 RESID 19 (L): H 8.151 8.151 8.118 0.033 RESID 20 (L): N 120.873 120.873 118.211 2.662 RESID 20 (L): HA 3.764 3.764 3.759 0.005 RESID 20 (L): C 178.475 178.475 178.653 -0.178 RESID 20 (L): CA 58.702 58.702 57.743 0.959 RESID 20 (L): CB 41.865 41.865 41.032 0.833 RESID 20 (L): H 8.649 8.649 8.241 0.408 RESID 21 (E): N 118.433 118.433 120.711 -2.278 RESID 21 (E): HA 4.061 4.061 3.926 0.135 RESID 21 (E): C 179.572 179.572 179.133 0.439 RESID 21 (E): CA 59.700 59.700 59.841 -0.141 RESID 21 (E): CB 29.294 29.294 29.605 -0.310 RESID 21 (E): H 7.379 7.379 7.702 -0.323 RESID 22 (I): N 116.978 116.978 118.279 -1.301 RESID 22 (I): HA 3.715 3.715 3.998 -0.283 RESID 22 (I): C 177.909 177.909 178.308 -0.399 RESID 22 (I): CA 64.520 64.520 63.995 0.525 RESID 22 (I): CB 37.912 37.912 38.112 -0.200 RESID 22 (I): H 7.649 7.649 7.791 -0.142 RESID 23 (K): N 122.631 122.631 121.217 1.414 RESID 23 (K): HA 3.708 3.708 3.946 -0.238 RESID 23 (K): C 177.322 177.322 178.805 -1.483 RESID 23 (K): CA 60.543 60.543 59.721 0.822 RESID 23 (K): CB 32.495 32.495 32.107 0.388 RESID 23 (K): H 9.094 9.094 8.269 0.825 RESID 24 (E): N 117.756 117.756 118.573 -0.817 RESID 24 (E): HA 4.241 4.241 4.072 0.169 RESID 24 (E): C 177.755 177.755 178.935 -1.180 RESID 24 (E): CA 59.767 59.767 59.261 0.506 RESID 24 (E): CB 29.767 29.767 29.237 0.530 RESID 24 (E): H 8.320 8.320 8.290 0.030 RESID 25 (S): N 114.010 114.010 115.947 -1.937 RESID 25 (S): HA 4.174 4.174 4.134 0.040 RESID 25 (S): C 175.840 175.840 176.877 -1.037 RESID 25 (S): CA 62.272 62.272 61.647 0.625 RESID 25 (S): CB 63.277 63.277 62.880 0.397 RESID 25 (S): H 7.425 7.425 7.870 -0.445 RESID 26 (L): N 122.202 122.202 123.793 -1.591 RESID 26 (L): HA 4.045 4.045 4.234 -0.189 RESID 26 (L): C 180.418 180.418 178.179 2.239 RESID 26 (L): CA 57.999 57.999 57.099 0.900 RESID 26 (L): CB 42.710 42.710 40.997 1.713 RESID 26 (L): H 7.625 7.625 7.709 -0.084 RESID 27 (E): N 118.591 118.591 120.349 -1.758 RESID 27 (E): HA 4.079 4.079 3.983 0.096 RESID 27 (E): C 180.128 180.128 179.239 0.889 RESID 27 (E): CA 59.636 59.636 59.986 -0.350 RESID 27 (E): CB 29.557 29.557 29.731 -0.174 RESID 27 (E): H 8.593 8.593 7.845 0.748 RESID 28 (L): N 119.793 119.793 119.637 0.156 RESID 28 (L): HA 3.967 3.967 3.977 -0.010 RESID 28 (L): C 178.567 178.567 179.130 -0.563 RESID 28 (L): CA 57.289 57.289 57.822 -0.533 RESID 28 (L): CB 41.847 41.847 41.883 -0.036 RESID 28 (L): H 8.468 8.468 8.462 0.006 RESID 29 (M): N 115.804 115.804 118.939 -3.135 RESID 29 (M): HA 3.928 3.928 3.925 0.003 RESID 29 (M): C 177.907 177.907 178.033 -0.126 RESID 29 (M): CA 58.463 58.463 58.755 -0.291 RESID 29 (M): CB 33.047 33.047 32.665 0.382 RESID 29 (M): H 7.279 7.279 8.050 -0.771 RESID 30 (Q): N 114.048 114.048 117.554 -3.506 RESID 30 (Q): HA 4.120 4.120 4.010 0.110 RESID 30 (Q): C 176.520 176.520 178.576 -2.056 RESID 30 (Q): CA 56.935 56.935 58.413 -1.478 RESID 30 (Q): CB 28.342 28.342 28.488 -0.146 RESID 30 (Q): H 7.138 7.138 8.257 -1.119 RESID 31 (Y): N 117.000 117.000 118.123 -1.123 RESID 31 (Y): HA 4.483 4.483 4.365 0.118 RESID 31 (Y): C 176.095 176.095 176.284 -0.189 RESID 31 (Y): CA 58.425 58.425 60.614 -2.189 RESID 31 (Y): CB 38.492 38.492 39.657 -1.165 RESID 31 (Y): H 7.764 7.764 7.904 -0.140 RESID 32 (L): N 120.517 120.517 121.221 -0.704 RESID 32 (L): HA 2.906 2.906 4.921 -2.015 RESID 32 (L): C 174.141 174.141 174.294 -0.153 RESID 32 (L): CA 52.337 52.337 51.588 0.749 RESID 32 (L): CB 42.269 42.269 43.491 -1.222 RESID 32 (L): H 7.368 7.368 7.923 -0.555 RESID 34 (Q): HA 4.547 4.547 4.039 0.508 RESID 34 (Q): CB 32.286 32.286 29.311 2.975 RESID 35 (H): N 124.090 124.090 119.079 5.011 RESID 35 (H): HA 4.472 4.472 4.287 0.185 RESID 35 (H): C 177.836 177.836 177.247 0.589 RESID 35 (H): CA 59.366 59.366 60.124 -0.758 RESID 35 (H): CB 29.512 29.512 29.579 -0.067 RESID 35 (H): H 8.869 8.869 8.735 0.134 RESID 36 (T): N 119.182 119.182 116.045 3.137 RESID 36 (T): HA 3.946 3.946 4.130 -0.184 RESID 36 (T): C 176.029 176.029 176.745 -0.716 RESID 36 (T): CA 66.606 66.606 67.014 -0.409 RESID 36 (T): CB 68.598 68.598 68.221 0.377 RESID 36 (T): H 7.138 7.138 8.465 -1.327 RESID 37 (I): N 122.903 122.903 121.693 1.210 RESID 37 (I): HA 3.562 3.562 3.657 -0.095 RESID 37 (I): C 177.685 177.685 177.457 0.228 RESID 37 (I): CA 65.667 65.667 65.309 0.358 RESID 37 (I): CB 38.204 38.204 37.866 0.338 RESID 37 (I): H 7.193 7.193 7.612 -0.419 RESID 38 (E): N 118.719 118.719 120.370 -1.651 RESID 38 (E): HA 4.049 4.049 3.925 0.124 RESID 38 (E): C 179.575 179.575 179.074 0.501 RESID 38 (E): CA 59.745 59.745 60.316 -0.571 RESID 38 (E): CB 29.441 29.441 29.597 -0.156 RESID 38 (E): H 8.578 8.578 8.181 0.397 RESID 39 (T): N 116.297 116.297 117.201 -0.904 RESID 39 (T): HA 3.936 3.936 4.035 -0.099 RESID 39 (T): C 176.203 176.203 176.346 -0.143 RESID 39 (T): CA 66.989 66.989 67.514 -0.525 RESID 39 (T): CB 68.845 68.845 69.065 -0.220 RESID 39 (T): H 8.124 8.124 8.400 -0.276 RESID 40 (Y): N 123.453 123.453 121.643 1.810 RESID 40 (Y): HA 4.223 4.223 4.154 0.069 RESID 40 (Y): C 178.058 178.058 177.672 0.386 RESID 40 (Y): CA 61.902 61.902 62.416 -0.513 RESID 40 (Y): CB 38.583 38.583 38.024 0.559 RESID 40 (Y): H 7.730 7.730 8.076 -0.346 RESID 41 (R): N 119.944 119.944 118.178 1.766 RESID 41 (R): HA 3.802 3.802 3.795 0.007 RESID 41 (R): C 179.552 179.552 178.479 1.073 RESID 41 (R): CA 60.487 60.487 60.310 0.177 RESID 41 (R): CB 30.078 30.078 30.121 -0.043 RESID 41 (R): H 8.635 8.635 8.805 -0.170 RESID 42 (Q): N 119.455 119.455 118.336 1.119 RESID 42 (Q): HA 4.083 4.083 4.042 0.041 RESID 42 (Q): C 178.700 178.700 178.626 0.074 RESID 42 (Q): CA 58.828 58.828 58.847 -0.019 RESID 42 (Q): CB 28.352 28.352 28.348 0.004 RESID 42 (Q): H 8.225 8.225 7.814 0.411 RESID 43 (Q): N 118.905 118.905 119.067 -0.162 RESID 43 (Q): HA 4.088 4.088 3.949 0.139 RESID 43 (Q): C 178.664 178.664 178.743 -0.079 RESID 43 (Q): CA 58.347 58.347 58.865 -0.518 RESID 43 (Q): CB 28.179 28.179 28.383 -0.204 RESID 43 (Q): H 7.894 7.894 8.228 -0.334 RESID 44 (Q): N 117.762 117.762 119.293 -1.531 RESID 44 (Q): HA 3.947 3.947 3.991 -0.044 RESID 44 (Q): C 178.320 178.320 178.573 -0.253 RESID 44 (Q): CA 57.285 57.285 58.718 -1.433 RESID 44 (Q): CB 28.161 28.161 28.628 -0.467 RESID 44 (Q): H 8.034 8.034 8.515 -0.481 RESID 45 (Q): N 119.382 119.382 119.494 -0.112 RESID 45 (Q): HA 4.191 4.191 3.931 0.260 RESID 45 (Q): C 177.742 177.742 178.134 -0.392 RESID 45 (Q): CA 58.171 58.171 58.953 -0.782 RESID 45 (Q): CB 28.493 28.493 28.500 -0.007 RESID 45 (Q): H 7.997 7.997 8.158 -0.161 RESID 46 (Q): N 118.664 118.664 119.691 -1.027 RESID 46 (Q): HA 4.196 4.196 3.731 0.465 RESID 46 (Q): C 177.540 177.540 177.866 -0.326 RESID 46 (Q): CA 57.685 57.685 59.361 -1.676 RESID 46 (Q): CB 28.743 28.743 28.223 0.520 RESID 46 (Q): H 7.870 7.870 7.796 0.074 RESID 47 (Q): N 118.622 118.622 116.595 2.027 RESID 47 (Q): C 177.073 177.073 178.080 -1.007 RESID 47 (Q): CA 57.328 57.328 59.024 -1.696 RESID 47 (Q): CB 28.925 28.925 28.376 0.549 RESID 47 (Q): H 8.043 8.043 7.765 0.278 RESID 48 (H): HA 4.573 4.573 4.299 0.274 RESID 48 (H): C 176.277 176.277 177.265 -0.988 RESID 48 (H): CA 57.913 57.913 59.657 -1.744 RESID 48 (H): CB 30.219 30.219 29.898 0.321 RESID 49 (Q): N 119.554 119.554 118.540 1.014 RESID 49 (Q): HA 4.215 4.215 3.808 0.407 RESID 49 (Q): C 176.896 176.896 178.845 -1.949 RESID 49 (Q): CA 57.545 57.545 58.729 -1.184 RESID 49 (Q): CB 28.874 28.874 28.433 0.441 RESID 49 (Q): H 8.117 8.117 8.281 -0.164 RESID 50 (H): N 118.665 118.665 118.116 0.549 RESID 50 (H): HA 4.548 4.548 4.282 0.266 RESID 50 (H): C 176.265 176.265 177.190 -0.925 RESID 50 (H): CA 57.300 57.300 58.281 -0.980 RESID 50 (H): CB 30.189 30.189 30.057 0.132 RESID 50 (H): H 8.138 8.138 8.062 0.076 RESID 51 (L): N 121.208 121.208 119.896 1.312 RESID 51 (L): HA 4.170 4.170 4.062 0.108 RESID 51 (L): C 177.627 177.627 178.664 -1.037 RESID 51 (L): CA 56.203 56.203 57.288 -1.085 RESID 51 (L): CB 42.144 42.144 42.300 -0.156 RESID 51 (L): H 7.809 7.809 7.759 0.050 RESID 52 (L): N 120.700 120.700 119.073 1.627 RESID 52 (L): HA 4.178 4.178 4.023 0.155 RESID 52 (L): C 177.799 177.799 176.866 0.933 RESID 52 (L): CA 55.993 55.993 56.447 -0.454 RESID 52 (L): CB 42.118 42.118 42.423 -0.305 RESID 52 (L): H 7.924 7.924 8.070 -0.146 RESID 53 (Q): N 119.631 119.631 118.536 1.095 RESID 53 (Q): HA 4.215 4.215 3.972 0.243 RESID 53 (Q): C 176.327 176.327 174.655 1.672 RESID 53 (Q): CA 56.492 56.492 56.864 -0.371 RESID 53 (Q): CB 29.202 29.202 26.877 2.325 RESID 53 (Q): H 7.986 7.986 7.804 0.182 RESID 54 (K): N 121.278 121.278 121.448 -0.170 RESID 54 (K): HA 4.227 4.227 4.591 -0.364 RESID 54 (K): C 176.812 176.812 175.444 1.368 RESID 54 (K): CA 56.680 56.680 55.031 1.649 RESID 54 (K): CB 32.898 32.898 34.377 -1.479 RESID 54 (K): H 8.053 8.053 8.279 -0.226 RESID 55 (Q): N 120.539 120.539 120.843 -0.304 RESID 55 (Q): HA 4.322 4.322 4.562 -0.240 RESID 55 (Q): C 176.291 176.291 175.127 1.164 RESID 55 (Q): CA 56.199 56.199 56.588 -0.389 RESID 55 (Q): CB 29.392 29.392 28.978 0.414 RESID 55 (Q): H 8.249 8.249 8.680 -0.431 RESID 56 (T): N 114.334 114.334 113.682 0.652 RESID 56 (T): HA 4.347 4.347 4.497 -0.150 RESID 56 (T): C 174.526 174.526 174.970 -0.444 RESID 56 (T): CA 62.075 62.075 62.249 -0.174 RESID 56 (T): CB 69.852 69.852 69.741 0.111 RESID 56 (T): H 8.063 8.063 8.320 -0.257 RESID 57 (S): N 117.856 117.856 119.966 -2.110 RESID 57 (S): HA 4.502 4.502 4.717 -0.215 RESID 57 (S): C 174.275 174.275 174.516 -0.241 RESID 57 (S): CA 58.405 58.405 57.799 0.606 RESID 57 (S): CB 63.949 63.949 64.176 -0.227 RESID 57 (S): H 8.163 8.163 8.106 0.057 RESID 58 (I): N 122.144 122.144 119.807 2.337 RESID 58 (I): HA 4.194 4.194 4.290 -0.096 RESID 58 (I): C 176.006 176.006 175.853 0.153 RESID 58 (I): CA 61.275 61.275 62.019 -0.744 RESID 58 (I): CB 38.820 38.820 37.335 1.485 RESID 58 (I): H 8.049 8.049 8.472 -0.423 RESID 59 (Q): N 124.842 124.842 120.787 4.055 RESID 59 (Q): HA 4.416 4.416 4.898 -0.482 RESID 59 (Q): C 174.974 174.974 174.291 0.683 RESID 59 (Q): CA 55.845 55.845 55.012 0.833 RESID 59 (Q): CB 29.748 29.748 32.179 -2.431 RESID 59 (Q): H 8.327 8.327 8.250 0.077 N HA C CA CB H RESID 3 (D): 0.838 -0.231 0.819 0.277 -0.218 0.066 RESID 4 (E): -1.444 -0.062 -1.015 0.193 0.972 0.422 RESID 5 (L): -4.521 0.390 -0.476 -0.011 0.926 -0.538 RESID 6 (L): 1.790 -0.065 -1.289 -0.601 2.598 0.876 RESID 7 (Y): -5.547 0.507 -0.118 -0.242 1.726 -0.006 RESID 8 (L): -1.352 0.279 -0.749 -0.076 2.815 0.830 RESID 9 (P): ----- -0.189 1.045 -0.885 0.167 ----- RESID 10 (V): 0.421 -0.180 -1.463 0.544 0.199 1.043 RESID 11 (R): 4.690 -0.008 1.094 -0.525 -0.036 0.367 RESID 12 (G): 2.876 ----- -0.845 -0.439 ----- 0.469 RESID 13 (R): 0.973 -0.325 -0.064 0.698 -0.469 -0.039 RESID 14 (E): 1.730 -0.059 0.948 0.643 -0.194 0.013 RESID 15 (T): 1.252 -0.285 -0.676 0.072 -0.730 0.077 RESID 16 (Y): -0.009 -0.302 -1.355 1.360 0.457 -0.289 RESID 17 (E): -2.534 0.055 0.482 0.260 -0.231 0.467 RESID 18 (M): -0.071 0.046 -0.253 1.174 0.144 -0.122 RESID 19 (L): -4.566 -0.183 -0.206 -0.767 0.033 0.033 RESID 20 (L): 2.662 0.005 -0.178 0.959 0.833 0.408 RESID 21 (E): -2.278 0.135 0.439 -0.141 -0.310 -0.323 RESID 22 (I): -1.301 -0.283 -0.399 0.525 -0.200 -0.142 RESID 23 (K): 1.414 -0.238 -1.483 0.822 0.388 0.825 RESID 24 (E): -0.817 0.169 -1.180 0.506 0.530 0.030 RESID 25 (S): -1.937 0.040 -1.037 0.625 0.397 -0.445 RESID 26 (L): -1.591 -0.189 2.239 0.900 1.713 -0.084 RESID 27 (E): -1.758 0.096 0.889 -0.350 -0.174 0.748 RESID 28 (L): 0.156 -0.010 -0.563 -0.533 -0.036 0.006 RESID 29 (M): -3.135 0.003 -0.126 -0.291 0.382 -0.771 RESID 30 (Q): -3.506 0.110 -2.056 -1.478 -0.146 -1.119 RESID 31 (Y): -1.123 0.118 -0.189 -2.189 -1.165 -0.140 RESID 32 (L): -0.704 -2.015 -0.153 0.749 -1.222 -0.555 RESID 34 (Q): ----- 0.508 ----- ----- 2.975 ----- RESID 35 (H): 5.011 0.185 0.589 -0.758 -0.067 0.134 RESID 36 (T): 3.137 -0.184 -0.716 -0.409 0.377 -1.327 RESID 37 (I): 1.210 -0.095 0.228 0.358 0.338 -0.419 RESID 38 (E): -1.651 0.124 0.501 -0.571 -0.156 0.397 RESID 39 (T): -0.904 -0.099 -0.143 -0.525 -0.220 -0.276 RESID 40 (Y): 1.810 0.069 0.386 -0.513 0.559 -0.346 RESID 41 (R): 1.766 0.007 1.073 0.177 -0.043 -0.170 RESID 42 (Q): 1.119 0.041 0.074 -0.019 0.004 0.411 RESID 43 (Q): -0.162 0.139 -0.079 -0.518 -0.204 -0.334 RESID 44 (Q): -1.531 -0.044 -0.253 -1.433 -0.467 -0.481 RESID 45 (Q): -0.112 0.260 -0.392 -0.782 -0.007 -0.161 RESID 46 (Q): -1.027 0.465 -0.326 -1.676 0.520 0.074 RESID 47 (Q): 2.027 ----- -1.007 -1.696 0.549 0.278 RESID 48 (H): ----- 0.274 -0.988 -1.744 0.321 ----- RESID 49 (Q): 1.014 0.407 -1.949 -1.184 0.441 -0.164 RESID 50 (H): 0.549 0.266 -0.925 -0.980 0.132 0.076 RESID 51 (L): 1.312 0.108 -1.037 -1.085 -0.156 0.050 RESID 52 (L): 1.627 0.155 0.933 -0.454 -0.305 -0.146 RESID 53 (Q): 1.095 0.243 1.672 -0.371 2.325 0.182 RESID 54 (K): -0.170 -0.364 1.368 1.649 -1.479 -0.226 RESID 55 (Q): -0.304 -0.240 1.164 -0.389 0.414 -0.431 RESID 56 (T): 0.652 -0.150 -0.444 -0.174 0.111 -0.257 RESID 57 (S): -2.110 -0.215 -0.241 0.606 -0.227 0.057 RESID 58 (I): 2.337 -0.096 0.153 -0.744 1.485 -0.423 RESID 59 (Q): 4.055 -0.482 0.683 0.833 -2.431 0.077 DATA CS_STAT_INFO N RMS: 2.203 ppm Count: 54 Average Difference: -0.007 +/- 2.224 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 57 Average Difference: 0.020 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 56 Average Difference: 0.134 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.850 ppm Count: 56 Average Difference: 0.201 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 56 Average Difference: -0.250 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 54 Average Difference: 0.029 +/- 0.459 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 121.288 -0.012 RESID 2 (D): HA 4.683 4.683 4.498 0.185 RESID 2 (D): C 175.828 175.828 175.975 -0.147 RESID 2 (D): CA 54.685 54.685 55.224 -0.539 RESID 2 (D): CB 40.974 40.974 40.434 0.540 RESID 2 (D): H 8.555 8.555 8.585 -0.030 RESID 3 (D): N 119.296 119.296 116.492 2.804 RESID 3 (D): HA 4.580 4.580 4.455 0.125 RESID 3 (D): C 175.884 175.884 176.461 -0.577 RESID 3 (D): CA 54.119 54.119 53.867 0.252 RESID 3 (D): CB 41.305 41.305 40.566 0.739 RESID 3 (D): H 8.004 8.004 7.874 0.130 RESID 4 (E): N 120.922 120.922 121.559 -0.637 RESID 4 (E): HA 4.135 4.135 4.178 -0.043 RESID 4 (E): C 174.979 174.979 175.834 -0.855 RESID 4 (E): CA 56.871 56.871 56.624 0.247 RESID 4 (E): CB 30.780 30.780 29.294 1.486 RESID 4 (E): H 7.945 7.945 7.751 0.194 RESID 5 (L): N 124.551 124.551 127.851 -3.300 RESID 5 (L): HA 4.539 4.539 4.291 0.248 RESID 5 (L): C 175.305 175.305 175.854 -0.549 RESID 5 (L): CA 54.871 54.871 54.601 0.270 RESID 5 (L): CB 42.841 42.841 42.162 0.679 RESID 5 (L): H 8.042 8.042 8.497 -0.455 RESID 6 (L): N 127.945 127.945 128.728 -0.783 RESID 6 (L): HA 4.512 4.512 4.490 0.022 RESID 6 (L): C 174.919 174.919 175.979 -1.060 RESID 6 (L): CA 53.517 53.517 54.192 -0.675 RESID 6 (L): CB 45.589 45.589 43.974 1.615 RESID 6 (L): H 8.799 8.799 8.078 0.721 RESID 7 (Y): N 117.176 117.176 121.073 -3.897 RESID 7 (Y): HA 5.157 5.157 4.759 0.398 RESID 7 (Y): C 175.335 175.335 175.073 0.262 RESID 7 (Y): CA 57.432 57.432 57.359 0.073 RESID 7 (Y): CB 40.944 40.944 38.919 2.025 RESID 7 (Y): H 8.583 8.583 8.574 0.009 RESID 8 (L): N 128.094 128.094 128.082 0.012 RESID 8 (L): HA 5.152 5.152 4.644 0.508 RESID 8 (L): C 173.946 173.946 175.369 -1.423 RESID 8 (L): CA 51.618 51.618 53.284 -1.666 RESID 8 (L): CB 45.412 45.412 42.180 3.232 RESID 8 (L): H 9.308 9.308 8.367 0.941 RESID 9 (P): HA 4.527 4.527 4.774 -0.247 RESID 9 (P): C 176.758 176.758 175.599 1.159 RESID 9 (P): CA 62.090 62.090 62.976 -0.886 RESID 9 (P): CB 31.873 31.873 31.845 0.028 RESID 10 (V): N 124.047 124.047 123.746 0.301 RESID 10 (V): HA 4.209 4.209 4.428 -0.219 RESID 10 (V): C 173.446 173.446 175.117 -1.671 RESID 10 (V): CA 61.618 61.618 60.946 0.672 RESID 10 (V): CB 35.669 35.669 35.242 0.427 RESID 10 (V): H 9.193 9.193 8.263 0.930 RESID 11 (R): N 127.433 127.433 124.309 3.124 RESID 11 (R): HA 4.699 4.699 4.690 0.009 RESID 11 (R): C 176.092 176.092 175.061 1.031 RESID 11 (R): CA 55.367 55.367 55.407 -0.040 RESID 11 (R): CB 30.605 30.605 30.018 0.587 RESID 11 (R): H 9.053 9.053 8.674 0.379 RESID 12 (G): N 115.279 115.279 112.235 3.044 RESID 12 (G): C 173.823 173.823 174.344 -0.521 RESID 12 (G): CA 44.951 44.951 45.359 -0.408 RESID 12 (G): H 8.614 8.614 8.323 0.291 RESID 13 (R): N 125.500 125.500 123.932 1.568 RESID 13 (R): HA 3.852 3.852 4.110 -0.258 RESID 13 (R): C 177.793 177.793 177.842 -0.049 RESID 13 (R): CA 59.204 59.204 58.613 0.591 RESID 13 (R): CB 29.767 29.767 30.365 -0.598 RESID 13 (R): H 8.774 8.774 8.796 -0.022 RESID 14 (E): N 119.254 119.254 117.644 1.610 RESID 14 (E): HA 4.082 4.082 4.256 -0.174 RESID 14 (E): C 179.794 179.794 178.693 1.101 RESID 14 (E): CA 60.362 60.362 59.795 0.566 RESID 14 (E): CB 28.959 28.959 28.670 0.289 RESID 14 (E): H 8.888 8.888 8.860 0.028 RESID 15 (T): N 117.699 117.699 117.621 0.078 RESID 15 (T): HA 3.784 3.784 4.052 -0.268 RESID 15 (T): C 175.457 175.457 176.255 -0.798 RESID 15 (T): CA 66.498 66.498 66.330 0.168 RESID 15 (T): CB 67.813 67.813 68.558 -0.745 RESID 15 (T): H 7.958 7.958 8.122 -0.164 RESID 16 (Y): N 122.365 122.365 122.142 0.223 RESID 16 (Y): HA 3.742 3.742 4.050 -0.308 RESID 16 (Y): C 175.895 175.895 177.592 -1.697 RESID 16 (Y): CA 63.096 63.096 61.441 1.655 RESID 16 (Y): CB 39.224 39.224 38.717 0.507 RESID 16 (Y): H 8.042 8.042 8.555 -0.513 RESID 17 (E): N 116.940 116.940 119.454 -2.514 RESID 17 (E): HA 3.827 3.827 3.824 0.003 RESID 17 (E): C 179.448 179.448 178.814 0.634 RESID 17 (E): CA 59.879 59.879 59.772 0.107 RESID 17 (E): CB 29.245 29.245 29.782 -0.536 RESID 17 (E): H 8.713 8.713 7.802 0.911 RESID 18 (M): N 118.965 118.965 118.847 0.118 RESID 18 (M): HA 4.291 4.291 4.209 0.082 RESID 18 (M): C 178.050 178.050 178.308 -0.258 RESID 18 (M): CA 58.815 58.815 58.508 0.306 RESID 18 (M): CB 32.736 32.736 32.007 0.729 RESID 18 (M): H 7.505 7.505 8.114 -0.609 RESID 19 (L): N 117.499 117.499 120.935 -3.436 RESID 19 (L): HA 3.823 3.823 4.020 -0.197 RESID 19 (L): C 178.443 178.443 178.690 -0.247 RESID 19 (L): CA 57.561 57.561 58.069 -0.508 RESID 19 (L): CB 41.755 41.755 41.497 0.258 RESID 19 (L): H 8.151 8.151 8.458 -0.307 RESID 20 (L): N 120.873 120.873 119.362 1.511 RESID 20 (L): HA 3.764 3.764 3.764 -0.000 RESID 20 (L): C 178.475 178.475 178.120 0.355 RESID 20 (L): CA 58.702 58.702 57.910 0.792 RESID 20 (L): CB 41.865 41.865 41.605 0.260 RESID 20 (L): H 8.649 8.649 7.968 0.681 RESID 21 (E): N 118.433 118.433 120.323 -1.890 RESID 21 (E): HA 4.061 4.061 3.911 0.150 RESID 21 (E): C 179.572 179.572 179.113 0.459 RESID 21 (E): CA 59.700 59.700 60.013 -0.313 RESID 21 (E): CB 29.294 29.294 29.703 -0.409 RESID 21 (E): H 7.379 7.379 8.258 -0.879 RESID 22 (I): N 116.978 116.978 118.826 -1.848 RESID 22 (I): HA 3.715 3.715 3.745 -0.030 RESID 22 (I): C 177.909 177.909 177.738 0.171 RESID 22 (I): CA 64.520 64.520 64.727 -0.207 RESID 22 (I): CB 37.912 37.912 37.681 0.231 RESID 22 (I): H 7.649 7.649 8.205 -0.556 RESID 23 (K): N 122.631 122.631 121.247 1.384 RESID 23 (K): HA 3.708 3.708 3.905 -0.197 RESID 23 (K): C 177.322 177.322 178.661 -1.339 RESID 23 (K): CA 60.543 60.543 60.150 0.393 RESID 23 (K): CB 32.495 32.495 32.152 0.343 RESID 23 (K): H 9.094 9.094 7.663 1.431 RESID 24 (E): N 117.756 117.756 119.028 -1.272 RESID 24 (E): HA 4.241 4.241 4.056 0.185 RESID 24 (E): C 177.755 177.755 178.667 -0.912 RESID 24 (E): CA 59.767 59.767 59.340 0.427 RESID 24 (E): CB 29.767 29.767 29.323 0.444 RESID 24 (E): H 8.320 8.320 8.373 -0.053 RESID 25 (S): N 114.010 114.010 115.824 -1.814 RESID 25 (S): HA 4.174 4.174 4.143 0.031 RESID 25 (S): C 175.840 175.840 176.770 -0.930 RESID 25 (S): CA 62.272 62.272 61.584 0.688 RESID 25 (S): CB 63.277 63.277 63.031 0.246 RESID 25 (S): H 7.425 7.425 7.934 -0.509 RESID 26 (L): N 122.202 122.202 122.476 -0.274 RESID 26 (L): HA 4.045 4.045 3.930 0.115 RESID 26 (L): C 180.418 180.418 178.326 2.092 RESID 26 (L): CA 57.999 57.999 57.952 0.047 RESID 26 (L): CB 42.710 42.710 41.852 0.858 RESID 26 (L): H 7.625 7.625 7.928 -0.303 RESID 27 (E): N 118.591 118.591 119.550 -0.959 RESID 27 (E): HA 4.079 4.079 3.945 0.134 RESID 27 (E): C 180.128 180.128 179.461 0.667 RESID 27 (E): CA 59.636 59.636 59.830 -0.194 RESID 27 (E): CB 29.557 29.557 29.794 -0.237 RESID 27 (E): H 8.593 8.593 8.044 0.549 RESID 28 (L): N 119.793 119.793 120.015 -0.222 RESID 28 (L): HA 3.967 3.967 4.223 -0.256 RESID 28 (L): C 178.567 178.567 179.364 -0.797 RESID 28 (L): CA 57.289 57.289 58.075 -0.786 RESID 28 (L): CB 41.847 41.847 41.392 0.455 RESID 28 (L): H 8.468 8.468 8.683 -0.215 RESID 29 (M): N 115.804 115.804 119.487 -3.683 RESID 29 (M): HA 3.928 3.928 4.147 -0.219 RESID 29 (M): C 177.907 177.907 178.975 -1.068 RESID 29 (M): CA 58.463 58.463 58.170 0.293 RESID 29 (M): CB 33.047 33.047 31.790 1.257 RESID 29 (M): H 7.279 7.279 8.022 -0.743 RESID 30 (Q): N 114.048 114.048 118.576 -4.528 RESID 30 (Q): HA 4.120 4.120 4.036 0.084 RESID 30 (Q): C 176.520 176.520 178.001 -1.481 RESID 30 (Q): CA 56.935 56.935 58.365 -1.430 RESID 30 (Q): CB 28.342 28.342 28.759 -0.417 RESID 30 (Q): H 7.138 7.138 8.196 -1.058 RESID 31 (Y): N 117.000 117.000 117.470 -0.470 RESID 31 (Y): HA 4.483 4.483 4.355 0.128 RESID 31 (Y): C 176.095 176.095 175.596 0.499 RESID 31 (Y): CA 58.425 58.425 60.817 -2.392 RESID 31 (Y): CB 38.492 38.492 39.605 -1.113 RESID 31 (Y): H 7.764 7.764 7.924 -0.160 RESID 32 (L): N 120.517 120.517 119.753 0.764 RESID 32 (L): HA 2.906 2.906 4.961 -2.055 RESID 32 (L): C 174.141 174.141 174.960 -0.819 RESID 32 (L): CA 52.337 52.337 52.131 0.206 RESID 32 (L): CB 42.269 42.269 43.118 -0.849 RESID 32 (L): H 7.368 7.368 7.649 -0.281 RESID 34 (Q): HA 4.547 4.547 4.229 0.318 RESID 34 (Q): CB 32.286 32.286 29.103 3.183 RESID 35 (H): N 124.090 124.090 119.607 4.483 RESID 35 (H): HA 4.472 4.472 4.186 0.286 RESID 35 (H): C 177.836 177.836 177.571 0.265 RESID 35 (H): CA 59.366 59.366 60.526 -1.160 RESID 35 (H): CB 29.512 29.512 30.124 -0.612 RESID 35 (H): H 8.869 8.869 8.688 0.181 RESID 36 (T): N 119.182 119.182 114.760 4.422 RESID 36 (T): HA 3.946 3.946 4.140 -0.194 RESID 36 (T): C 176.029 176.029 176.461 -0.432 RESID 36 (T): CA 66.606 66.606 66.962 -0.356 RESID 36 (T): CB 68.598 68.598 68.459 0.139 RESID 36 (T): H 7.138 7.138 7.745 -0.607 RESID 37 (I): N 122.903 122.903 121.222 1.681 RESID 37 (I): HA 3.562 3.562 3.878 -0.316 RESID 37 (I): C 177.685 177.685 177.592 0.093 RESID 37 (I): CA 65.667 65.667 62.557 3.110 RESID 37 (I): CB 38.204 38.204 36.314 1.890 RESID 37 (I): H 7.193 7.193 7.954 -0.760 RESID 38 (E): N 118.719 118.719 121.438 -2.719 RESID 38 (E): HA 4.049 4.049 3.961 0.088 RESID 38 (E): C 179.575 179.575 179.058 0.517 RESID 38 (E): CA 59.745 59.745 60.358 -0.613 RESID 38 (E): CB 29.441 29.441 29.639 -0.198 RESID 38 (E): H 8.578 8.578 8.931 -0.353 RESID 39 (T): N 116.297 116.297 116.201 0.096 RESID 39 (T): HA 3.936 3.936 4.002 -0.066 RESID 39 (T): C 176.203 176.203 176.516 -0.313 RESID 39 (T): CA 66.989 66.989 66.787 0.202 RESID 39 (T): CB 68.845 68.845 68.534 0.311 RESID 39 (T): H 8.124 8.124 7.814 0.310 RESID 40 (Y): N 123.453 123.453 123.387 0.066 RESID 40 (Y): HA 4.223 4.223 4.027 0.196 RESID 40 (Y): C 178.058 178.058 177.356 0.702 RESID 40 (Y): CA 61.902 61.902 62.148 -0.246 RESID 40 (Y): CB 38.583 38.583 38.552 0.031 RESID 40 (Y): H 7.730 7.730 8.168 -0.438 RESID 41 (R): N 119.944 119.944 117.173 2.771 RESID 41 (R): HA 3.802 3.802 3.989 -0.187 RESID 41 (R): C 179.552 179.552 178.943 0.609 RESID 41 (R): CA 60.487 60.487 59.747 0.740 RESID 41 (R): CB 30.078 30.078 29.592 0.486 RESID 41 (R): H 8.635 8.635 8.678 -0.043 RESID 42 (Q): N 119.455 119.455 120.186 -0.731 RESID 42 (Q): HA 4.083 4.083 4.109 -0.026 RESID 42 (Q): C 178.700 178.700 178.432 0.268 RESID 42 (Q): CA 58.828 58.828 58.994 -0.166 RESID 42 (Q): CB 28.352 28.352 28.542 -0.190 RESID 42 (Q): H 8.225 8.225 8.227 -0.002 RESID 43 (Q): N 118.905 118.905 119.611 -0.706 RESID 43 (Q): HA 4.088 4.088 3.891 0.197 RESID 43 (Q): C 178.664 178.664 178.469 0.195 RESID 43 (Q): CA 58.347 58.347 59.240 -0.893 RESID 43 (Q): CB 28.179 28.179 28.395 -0.216 RESID 43 (Q): H 7.894 7.894 8.280 -0.386 RESID 44 (Q): N 117.762 117.762 118.049 -0.287 RESID 44 (Q): HA 3.947 3.947 3.887 0.060 RESID 44 (Q): C 178.320 178.320 178.430 -0.110 RESID 44 (Q): CA 57.285 57.285 58.677 -1.392 RESID 44 (Q): CB 28.161 28.161 28.270 -0.109 RESID 44 (Q): H 8.034 8.034 8.070 -0.036 RESID 45 (Q): N 119.382 119.382 119.945 -0.563 RESID 45 (Q): HA 4.191 4.191 3.965 0.226 RESID 45 (Q): C 177.742 177.742 178.445 -0.703 RESID 45 (Q): CA 58.171 58.171 58.978 -0.807 RESID 45 (Q): CB 28.493 28.493 28.565 -0.072 RESID 45 (Q): H 7.997 7.997 7.883 0.114 RESID 46 (Q): N 118.664 118.664 119.647 -0.983 RESID 46 (Q): HA 4.196 4.196 3.999 0.197 RESID 46 (Q): C 177.540 177.540 178.240 -0.700 RESID 46 (Q): CA 57.685 57.685 58.966 -1.281 RESID 46 (Q): CB 28.743 28.743 28.523 0.220 RESID 46 (Q): H 7.870 7.870 8.567 -0.697 RESID 47 (Q): N 118.622 118.622 118.113 0.509 RESID 47 (Q): C 177.073 177.073 177.892 -0.819 RESID 47 (Q): CA 57.328 57.328 58.964 -1.636 RESID 47 (Q): CB 28.925 28.925 28.517 0.408 RESID 47 (Q): H 8.043 8.043 7.763 0.280 RESID 48 (H): HA 4.573 4.573 4.369 0.204 RESID 48 (H): C 176.277 176.277 177.811 -1.534 RESID 48 (H): CA 57.913 57.913 59.356 -1.443 RESID 48 (H): CB 30.219 30.219 30.242 -0.023 RESID 49 (Q): N 119.554 119.554 117.609 1.945 RESID 49 (Q): HA 4.215 4.215 3.973 0.242 RESID 49 (Q): C 176.896 176.896 178.398 -1.502 RESID 49 (Q): CA 57.545 57.545 58.696 -1.151 RESID 49 (Q): CB 28.874 28.874 28.191 0.683 RESID 49 (Q): H 8.117 8.117 7.970 0.147 RESID 50 (H): N 118.665 118.665 118.045 0.620 RESID 50 (H): HA 4.548 4.548 4.270 0.278 RESID 50 (H): C 176.265 176.265 177.865 -1.600 RESID 50 (H): CA 57.300 57.300 58.822 -1.522 RESID 50 (H): CB 30.189 30.189 30.086 0.103 RESID 50 (H): H 8.138 8.138 8.042 0.096 RESID 51 (L): N 121.208 121.208 120.542 0.666 RESID 51 (L): HA 4.170 4.170 4.169 0.001 RESID 51 (L): C 177.627 177.627 178.128 -0.501 RESID 51 (L): CA 56.203 56.203 56.968 -0.765 RESID 51 (L): CB 42.144 42.144 41.754 0.390 RESID 51 (L): H 7.809 7.809 7.719 0.090 RESID 52 (L): N 120.700 120.700 119.518 1.182 RESID 52 (L): HA 4.178 4.178 4.113 0.065 RESID 52 (L): C 177.799 177.799 176.600 1.199 RESID 52 (L): CA 55.993 55.993 55.276 0.717 RESID 52 (L): CB 42.118 42.118 41.733 0.385 RESID 52 (L): H 7.924 7.924 7.521 0.403 RESID 53 (Q): N 119.631 119.631 117.120 2.511 RESID 53 (Q): HA 4.215 4.215 3.844 0.371 RESID 53 (Q): C 176.327 176.327 175.457 0.870 RESID 53 (Q): CA 56.492 56.492 57.016 -0.524 RESID 53 (Q): CB 29.202 29.202 26.152 3.050 RESID 53 (Q): H 7.986 7.986 7.860 0.126 RESID 54 (K): N 121.278 121.278 117.584 3.694 RESID 54 (K): HA 4.227 4.227 4.366 -0.139 RESID 54 (K): C 176.812 176.812 175.057 1.755 RESID 54 (K): CA 56.680 56.680 56.503 0.177 RESID 54 (K): CB 32.898 32.898 33.860 -0.962 RESID 54 (K): H 8.053 8.053 8.484 -0.431 RESID 55 (Q): N 120.539 120.539 117.717 2.822 RESID 55 (Q): HA 4.322 4.322 4.621 -0.299 RESID 55 (Q): C 176.291 176.291 175.982 0.309 RESID 55 (Q): CA 56.199 56.199 54.783 1.416 RESID 55 (Q): CB 29.392 29.392 31.129 -1.737 RESID 55 (Q): H 8.249 8.249 7.560 0.689 RESID 56 (T): N 114.334 114.334 112.259 2.075 RESID 56 (T): HA 4.347 4.347 4.448 -0.101 RESID 56 (T): C 174.526 174.526 175.197 -0.671 RESID 56 (T): CA 62.075 62.075 62.517 -0.442 RESID 56 (T): CB 69.852 69.852 69.749 0.103 RESID 56 (T): H 8.063 8.063 8.694 -0.631 RESID 57 (S): N 117.856 117.856 113.889 3.967 RESID 57 (S): HA 4.502 4.502 4.566 -0.064 RESID 57 (S): C 174.275 174.275 173.999 0.276 RESID 57 (S): CA 58.405 58.405 57.368 1.037 RESID 57 (S): CB 63.949 63.949 64.034 -0.085 RESID 57 (S): H 8.163 8.163 7.550 0.613 RESID 58 (I): N 122.144 122.144 120.873 1.271 RESID 58 (I): HA 4.194 4.194 3.980 0.214 RESID 58 (I): C 176.006 176.006 174.820 1.186 RESID 58 (I): CA 61.275 61.275 63.407 -2.132 RESID 58 (I): CB 38.820 38.820 38.227 0.593 RESID 58 (I): H 8.049 8.049 8.416 -0.367 RESID 59 (Q): N 124.842 124.842 118.763 6.079 RESID 59 (Q): HA 4.416 4.416 4.757 -0.341 RESID 59 (Q): C 174.974 174.974 174.230 0.744 RESID 59 (Q): CA 55.845 55.845 54.979 0.866 RESID 59 (Q): CB 29.748 29.748 31.777 -2.029 RESID 59 (Q): H 8.327 8.327 7.748 0.579 N HA C CA CB H RESID 3 (D): 2.804 0.125 -0.577 0.252 0.739 0.130 RESID 4 (E): -0.637 -0.043 -0.855 0.247 1.486 0.194 RESID 5 (L): -3.300 0.248 -0.549 0.270 0.679 -0.455 RESID 6 (L): -0.783 0.022 -1.060 -0.675 1.615 0.721 RESID 7 (Y): -3.897 0.398 0.262 0.073 2.025 0.009 RESID 8 (L): 0.012 0.508 -1.423 -1.666 3.232 0.941 RESID 9 (P): ----- -0.247 1.159 -0.886 0.028 ----- RESID 10 (V): 0.301 -0.219 -1.671 0.672 0.427 0.930 RESID 11 (R): 3.124 0.009 1.031 -0.040 0.587 0.379 RESID 12 (G): 3.044 ----- -0.521 -0.408 ----- 0.291 RESID 13 (R): 1.568 -0.258 -0.049 0.591 -0.598 -0.022 RESID 14 (E): 1.610 -0.174 1.101 0.566 0.289 0.028 RESID 15 (T): 0.078 -0.268 -0.798 0.168 -0.745 -0.164 RESID 16 (Y): 0.223 -0.308 -1.697 1.655 0.507 -0.513 RESID 17 (E): -2.514 0.003 0.634 0.107 -0.536 0.911 RESID 18 (M): 0.118 0.082 -0.258 0.306 0.729 -0.609 RESID 19 (L): -3.436 -0.197 -0.247 -0.508 0.258 -0.307 RESID 20 (L): 1.511 -0.000 0.355 0.792 0.260 0.681 RESID 21 (E): -1.890 0.150 0.459 -0.313 -0.409 -0.879 RESID 22 (I): -1.848 -0.030 0.171 -0.207 0.231 -0.556 RESID 23 (K): 1.384 -0.197 -1.339 0.393 0.343 1.431 RESID 24 (E): -1.272 0.185 -0.912 0.427 0.444 -0.053 RESID 25 (S): -1.814 0.031 -0.930 0.688 0.246 -0.509 RESID 26 (L): -0.274 0.115 2.092 0.047 0.858 -0.303 RESID 27 (E): -0.959 0.134 0.667 -0.194 -0.237 0.549 RESID 28 (L): -0.222 -0.256 -0.797 -0.786 0.455 -0.215 RESID 29 (M): -3.683 -0.219 -1.068 0.293 1.257 -0.743 RESID 30 (Q): -4.528 0.084 -1.481 -1.430 -0.417 -1.058 RESID 31 (Y): -0.470 0.128 0.499 -2.392 -1.113 -0.160 RESID 32 (L): 0.764 -2.055 -0.819 0.206 -0.849 -0.281 RESID 34 (Q): ----- 0.318 ----- ----- 3.183 ----- RESID 35 (H): 4.483 0.286 0.265 -1.160 -0.612 0.181 RESID 36 (T): 4.422 -0.194 -0.432 -0.356 0.139 -0.607 RESID 37 (I): 1.681 -0.316 0.093 3.110 1.890 -0.760 RESID 38 (E): -2.719 0.088 0.517 -0.613 -0.198 -0.353 RESID 39 (T): 0.096 -0.066 -0.313 0.202 0.311 0.310 RESID 40 (Y): 0.066 0.196 0.702 -0.246 0.031 -0.438 RESID 41 (R): 2.771 -0.187 0.609 0.740 0.486 -0.043 RESID 42 (Q): -0.731 -0.026 0.268 -0.166 -0.190 -0.002 RESID 43 (Q): -0.706 0.197 0.195 -0.893 -0.216 -0.386 RESID 44 (Q): -0.287 0.060 -0.110 -1.392 -0.109 -0.036 RESID 45 (Q): -0.563 0.226 -0.703 -0.807 -0.072 0.114 RESID 46 (Q): -0.983 0.197 -0.700 -1.281 0.220 -0.697 RESID 47 (Q): 0.509 ----- -0.819 -1.636 0.408 0.280 RESID 48 (H): ----- 0.204 -1.534 -1.443 -0.023 ----- RESID 49 (Q): 1.945 0.242 -1.502 -1.151 0.683 0.147 RESID 50 (H): 0.620 0.278 -1.600 -1.522 0.103 0.096 RESID 51 (L): 0.666 0.001 -0.501 -0.765 0.390 0.090 RESID 52 (L): 1.182 0.065 1.199 0.717 0.385 0.403 RESID 53 (Q): 2.511 0.371 0.870 -0.524 3.050 0.126 RESID 54 (K): 3.694 -0.139 1.755 0.177 -0.962 -0.431 RESID 55 (Q): 2.822 -0.299 0.309 1.416 -1.737 0.689 RESID 56 (T): 2.075 -0.101 -0.671 -0.442 0.103 -0.631 RESID 57 (S): 3.967 -0.064 0.276 1.037 -0.085 0.613 RESID 58 (I): 1.271 0.214 1.186 -2.132 0.593 -0.367 RESID 59 (Q): 6.079 -0.341 0.744 0.866 -2.029 0.579 DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 54 Average Difference: -0.368 +/- 2.277 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 57 Average Difference: 0.017 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 56 Average Difference: 0.155 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 56 Average Difference: 0.188 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 56 Average Difference: -0.323 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 54 Average Difference: 0.014 +/- 0.526 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 121.879 -0.603 RESID 2 (D): HA 4.683 4.683 4.584 0.099 RESID 2 (D): C 175.828 175.828 176.444 -0.616 RESID 2 (D): CA 54.685 54.685 54.927 -0.242 RESID 2 (D): CB 40.974 40.974 41.268 -0.294 RESID 2 (D): H 8.555 8.555 8.523 0.032 RESID 3 (D): N 119.296 119.296 119.194 0.102 RESID 3 (D): HA 4.580 4.580 4.583 -0.003 RESID 3 (D): C 175.884 175.884 176.239 -0.355 RESID 3 (D): CA 54.119 54.119 54.898 -0.779 RESID 3 (D): CB 41.305 41.305 41.421 -0.116 RESID 3 (D): H 8.004 8.004 8.155 -0.151 RESID 4 (E): N 120.922 120.922 118.381 2.541 RESID 4 (E): HA 4.135 4.135 3.935 0.200 RESID 4 (E): C 174.979 174.979 174.939 0.040 RESID 4 (E): CA 56.871 56.871 56.668 0.203 RESID 4 (E): CB 30.780 30.780 29.707 1.073 RESID 4 (E): H 7.945 7.945 8.076 -0.131 RESID 5 (L): N 124.551 124.551 124.016 0.535 RESID 5 (L): HA 4.539 4.539 4.302 0.237 RESID 5 (L): C 175.305 175.305 175.859 -0.554 RESID 5 (L): CA 54.871 54.871 54.673 0.198 RESID 5 (L): CB 42.841 42.841 41.911 0.930 RESID 5 (L): H 8.042 8.042 8.361 -0.319 RESID 6 (L): N 127.945 127.945 126.120 1.825 RESID 6 (L): HA 4.512 4.512 4.155 0.357 RESID 6 (L): C 174.919 174.919 176.053 -1.134 RESID 6 (L): CA 53.517 53.517 53.921 -0.404 RESID 6 (L): CB 45.589 45.589 42.857 2.732 RESID 6 (L): H 8.799 8.799 7.784 1.015 RESID 7 (Y): N 117.176 117.176 119.379 -2.203 RESID 7 (Y): HA 5.157 5.157 4.766 0.391 RESID 7 (Y): C 175.335 175.335 174.891 0.444 RESID 7 (Y): CA 57.432 57.432 57.543 -0.111 RESID 7 (Y): CB 40.944 40.944 40.118 0.826 RESID 7 (Y): H 8.583 8.583 8.127 0.456 RESID 8 (L): N 128.094 128.094 126.783 1.311 RESID 8 (L): HA 5.152 5.152 4.901 0.251 RESID 8 (L): C 173.946 173.946 174.718 -0.772 RESID 8 (L): CA 51.618 51.618 52.414 -0.796 RESID 8 (L): CB 45.412 45.412 42.997 2.415 RESID 8 (L): H 9.308 9.308 8.585 0.723 RESID 9 (P): HA 4.527 4.527 4.809 -0.282 RESID 9 (P): C 176.758 176.758 175.693 1.065 RESID 9 (P): CA 62.090 62.090 62.810 -0.720 RESID 9 (P): CB 31.873 31.873 31.847 0.026 RESID 10 (V): N 124.047 124.047 124.064 -0.017 RESID 10 (V): HA 4.209 4.209 4.416 -0.207 RESID 10 (V): C 173.446 173.446 175.003 -1.557 RESID 10 (V): CA 61.618 61.618 61.138 0.480 RESID 10 (V): CB 35.669 35.669 35.416 0.253 RESID 10 (V): H 9.193 9.193 8.223 0.970 RESID 11 (R): N 127.433 127.433 122.774 4.659 RESID 11 (R): HA 4.699 4.699 4.747 -0.048 RESID 11 (R): C 176.092 176.092 175.062 1.030 RESID 11 (R): CA 55.367 55.367 55.940 -0.573 RESID 11 (R): CB 30.605 30.605 30.597 0.008 RESID 11 (R): H 9.053 9.053 8.726 0.327 RESID 12 (G): N 115.279 115.279 112.369 2.910 RESID 12 (G): C 173.823 173.823 173.558 0.265 RESID 12 (G): CA 44.951 44.951 45.494 -0.543 RESID 12 (G): H 8.614 8.614 8.046 0.568 RESID 13 (R): N 125.500 125.500 123.586 1.914 RESID 13 (R): HA 3.852 3.852 4.099 -0.247 RESID 13 (R): C 177.793 177.793 177.900 -0.107 RESID 13 (R): CA 59.204 59.204 58.660 0.544 RESID 13 (R): CB 29.767 29.767 30.328 -0.561 RESID 13 (R): H 8.774 8.774 8.692 0.082 RESID 14 (E): N 119.254 119.254 118.028 1.226 RESID 14 (E): HA 4.082 4.082 4.107 -0.025 RESID 14 (E): C 179.794 179.794 178.741 1.053 RESID 14 (E): CA 60.362 60.362 60.193 0.169 RESID 14 (E): CB 28.959 28.959 28.769 0.190 RESID 14 (E): H 8.888 8.888 8.873 0.015 RESID 15 (T): N 117.699 117.699 115.947 1.752 RESID 15 (T): HA 3.784 3.784 4.116 -0.332 RESID 15 (T): C 175.457 175.457 176.168 -0.711 RESID 15 (T): CA 66.498 66.498 66.414 0.084 RESID 15 (T): CB 67.813 67.813 68.312 -0.499 RESID 15 (T): H 7.958 7.958 8.164 -0.206 RESID 16 (Y): N 122.365 122.365 123.107 -0.742 RESID 16 (Y): HA 3.742 3.742 3.991 -0.249 RESID 16 (Y): C 175.895 175.895 177.463 -1.568 RESID 16 (Y): CA 63.096 63.096 62.059 1.037 RESID 16 (Y): CB 39.224 39.224 38.559 0.665 RESID 16 (Y): H 8.042 8.042 8.404 -0.362 RESID 17 (E): N 116.940 116.940 118.789 -1.849 RESID 17 (E): HA 3.827 3.827 3.787 0.040 RESID 17 (E): C 179.448 179.448 178.886 0.562 RESID 17 (E): CA 59.879 59.879 59.539 0.340 RESID 17 (E): CB 29.245 29.245 29.486 -0.241 RESID 17 (E): H 8.713 8.713 8.367 0.346 RESID 18 (M): N 118.965 118.965 120.062 -1.097 RESID 18 (M): HA 4.291 4.291 4.075 0.216 RESID 18 (M): C 178.050 178.050 178.417 -0.367 RESID 18 (M): CA 58.815 58.815 59.161 -0.346 RESID 18 (M): CB 32.736 32.736 32.742 -0.006 RESID 18 (M): H 7.505 7.505 7.791 -0.286 RESID 19 (L): N 117.499 117.499 119.552 -2.053 RESID 19 (L): HA 3.823 3.823 3.965 -0.142 RESID 19 (L): C 178.443 178.443 179.291 -0.848 RESID 19 (L): CA 57.561 57.561 58.190 -0.629 RESID 19 (L): CB 41.755 41.755 40.994 0.761 RESID 19 (L): H 8.151 8.151 8.271 -0.120 RESID 20 (L): N 120.873 120.873 120.522 0.351 RESID 20 (L): HA 3.764 3.764 3.721 0.043 RESID 20 (L): C 178.475 178.475 178.358 0.117 RESID 20 (L): CA 58.702 58.702 58.123 0.579 RESID 20 (L): CB 41.865 41.865 41.505 0.360 RESID 20 (L): H 8.649 8.649 8.489 0.160 RESID 21 (E): N 118.433 118.433 119.959 -1.526 RESID 21 (E): HA 4.061 4.061 3.946 0.115 RESID 21 (E): C 179.572 179.572 179.160 0.412 RESID 21 (E): CA 59.700 59.700 59.600 0.100 RESID 21 (E): CB 29.294 29.294 29.590 -0.296 RESID 21 (E): H 7.379 7.379 8.278 -0.899 RESID 22 (I): N 116.978 116.978 120.260 -3.282 RESID 22 (I): HA 3.715 3.715 3.844 -0.129 RESID 22 (I): C 177.909 177.909 178.099 -0.190 RESID 22 (I): CA 64.520 64.520 65.015 -0.495 RESID 22 (I): CB 37.912 37.912 38.147 -0.235 RESID 22 (I): H 7.649 7.649 8.228 -0.579 RESID 23 (K): N 122.631 122.631 120.476 2.155 RESID 23 (K): HA 3.708 3.708 3.894 -0.186 RESID 23 (K): C 177.322 177.322 178.506 -1.184 RESID 23 (K): CA 60.543 60.543 59.568 0.975 RESID 23 (K): CB 32.495 32.495 31.864 0.631 RESID 23 (K): H 9.094 9.094 8.065 1.029 RESID 24 (E): N 117.756 117.756 119.784 -2.028 RESID 24 (E): HA 4.241 4.241 3.978 0.263 RESID 24 (E): C 177.755 177.755 179.049 -1.294 RESID 24 (E): CA 59.767 59.767 59.817 -0.050 RESID 24 (E): CB 29.767 29.767 29.604 0.163 RESID 24 (E): H 8.320 8.320 8.634 -0.314 RESID 25 (S): N 114.010 114.010 115.708 -1.698 RESID 25 (S): HA 4.174 4.174 4.176 -0.002 RESID 25 (S): C 175.840 175.840 176.934 -1.094 RESID 25 (S): CA 62.272 62.272 61.885 0.387 RESID 25 (S): CB 63.277 63.277 62.934 0.343 RESID 25 (S): H 7.425 7.425 7.807 -0.382 RESID 26 (L): N 122.202 122.202 123.457 -1.255 RESID 26 (L): HA 4.045 4.045 3.965 0.080 RESID 26 (L): C 180.418 180.418 179.196 1.222 RESID 26 (L): CA 57.999 57.999 58.157 -0.158 RESID 26 (L): CB 42.710 42.710 41.746 0.964 RESID 26 (L): H 7.625 7.625 8.450 -0.825 RESID 27 (E): N 118.591 118.591 119.429 -0.838 RESID 27 (E): HA 4.079 4.079 3.968 0.111 RESID 27 (E): C 180.128 180.128 179.432 0.696 RESID 27 (E): CA 59.636 59.636 59.514 0.122 RESID 27 (E): CB 29.557 29.557 29.767 -0.210 RESID 27 (E): H 8.593 8.593 8.121 0.472 RESID 28 (L): N 119.793 119.793 121.421 -1.628 RESID 28 (L): HA 3.967 3.967 4.147 -0.180 RESID 28 (L): C 178.567 178.567 179.053 -0.486 RESID 28 (L): CA 57.289 57.289 58.056 -0.767 RESID 28 (L): CB 41.847 41.847 41.302 0.545 RESID 28 (L): H 8.468 8.468 8.327 0.141 RESID 29 (M): N 115.804 115.804 118.197 -2.393 RESID 29 (M): HA 3.928 3.928 3.992 -0.064 RESID 29 (M): C 177.907 177.907 178.193 -0.286 RESID 29 (M): CA 58.463 58.463 59.101 -0.638 RESID 29 (M): CB 33.047 33.047 32.217 0.830 RESID 29 (M): H 7.279 7.279 8.187 -0.908 RESID 30 (Q): N 114.048 114.048 118.199 -4.151 RESID 30 (Q): HA 4.120 4.120 4.027 0.093 RESID 30 (Q): C 176.520 176.520 178.143 -1.623 RESID 30 (Q): CA 56.935 56.935 58.441 -1.506 RESID 30 (Q): CB 28.342 28.342 28.790 -0.448 RESID 30 (Q): H 7.138 7.138 7.576 -0.438 RESID 31 (Y): N 117.000 117.000 117.169 -0.169 RESID 31 (Y): HA 4.483 4.483 4.385 0.098 RESID 31 (Y): C 176.095 176.095 176.064 0.031 RESID 31 (Y): CA 58.425 58.425 60.754 -2.329 RESID 31 (Y): CB 38.492 38.492 39.769 -1.277 RESID 31 (Y): H 7.764 7.764 8.123 -0.359 RESID 32 (L): N 120.517 120.517 118.353 2.164 RESID 32 (L): HA 2.906 2.906 4.998 -2.092 RESID 32 (L): C 174.141 174.141 175.253 -1.112 RESID 32 (L): CA 52.337 52.337 51.856 0.481 RESID 32 (L): CB 42.269 42.269 41.610 0.659 RESID 32 (L): H 7.368 7.368 8.401 -1.033 RESID 34 (Q): HA 4.547 4.547 4.303 0.244 RESID 34 (Q): CB 32.286 32.286 29.148 3.139 RESID 35 (H): N 124.090 124.090 119.616 4.474 RESID 35 (H): HA 4.472 4.472 4.229 0.243 RESID 35 (H): C 177.836 177.836 177.462 0.374 RESID 35 (H): CA 59.366 59.366 60.112 -0.746 RESID 35 (H): CB 29.512 29.512 30.041 -0.530 RESID 35 (H): H 8.869 8.869 8.821 0.048 RESID 36 (T): N 119.182 119.182 114.894 4.288 RESID 36 (T): HA 3.946 3.946 4.068 -0.122 RESID 36 (T): C 176.029 176.029 176.298 -0.269 RESID 36 (T): CA 66.606 66.606 66.850 -0.244 RESID 36 (T): CB 68.598 68.598 68.509 0.089 RESID 36 (T): H 7.138 7.138 7.770 -0.632 RESID 37 (I): N 122.903 122.903 120.939 1.964 RESID 37 (I): HA 3.562 3.562 3.958 -0.396 RESID 37 (I): C 177.685 177.685 177.806 -0.121 RESID 37 (I): CA 65.667 65.667 62.923 2.744 RESID 37 (I): CB 38.204 38.204 36.521 1.683 RESID 37 (I): H 7.193 7.193 8.003 -0.810 RESID 38 (E): N 118.719 118.719 120.565 -1.846 RESID 38 (E): HA 4.049 4.049 3.990 0.059 RESID 38 (E): C 179.575 179.575 179.257 0.318 RESID 38 (E): CA 59.745 59.745 60.139 -0.394 RESID 38 (E): CB 29.441 29.441 29.642 -0.201 RESID 38 (E): H 8.578 8.578 8.917 -0.339 RESID 39 (T): N 116.297 116.297 116.792 -0.495 RESID 39 (T): HA 3.936 3.936 4.107 -0.171 RESID 39 (T): C 176.203 176.203 176.431 -0.228 RESID 39 (T): CA 66.989 66.989 66.843 0.146 RESID 39 (T): CB 68.845 68.845 68.658 0.187 RESID 39 (T): H 8.124 8.124 7.754 0.370 RESID 40 (Y): N 123.453 123.453 123.019 0.434 RESID 40 (Y): HA 4.223 4.223 4.207 0.016 RESID 40 (Y): C 178.058 178.058 177.374 0.684 RESID 40 (Y): CA 61.902 61.902 60.589 1.313 RESID 40 (Y): CB 38.583 38.583 38.169 0.414 RESID 40 (Y): H 7.730 7.730 8.308 -0.578 RESID 41 (R): N 119.944 119.944 119.200 0.744 RESID 41 (R): HA 3.802 3.802 3.771 0.031 RESID 41 (R): C 179.552 179.552 178.609 0.943 RESID 41 (R): CA 60.487 60.487 58.890 1.597 RESID 41 (R): CB 30.078 30.078 29.630 0.448 RESID 41 (R): H 8.635 8.635 8.577 0.058 RESID 42 (Q): N 119.455 119.455 119.310 0.145 RESID 42 (Q): HA 4.083 4.083 3.962 0.121 RESID 42 (Q): C 178.700 178.700 178.401 0.299 RESID 42 (Q): CA 58.828 58.828 59.100 -0.272 RESID 42 (Q): CB 28.352 28.352 28.675 -0.324 RESID 42 (Q): H 8.225 8.225 7.929 0.296 RESID 43 (Q): N 118.905 118.905 119.405 -0.500 RESID 43 (Q): HA 4.088 4.088 3.904 0.184 RESID 43 (Q): C 178.664 178.664 178.306 0.358 RESID 43 (Q): CA 58.347 58.347 59.383 -1.036 RESID 43 (Q): CB 28.179 28.179 28.704 -0.525 RESID 43 (Q): H 7.894 7.894 8.441 -0.547 RESID 44 (Q): N 117.762 117.762 118.821 -1.059 RESID 44 (Q): HA 3.947 3.947 4.023 -0.076 RESID 44 (Q): C 178.320 178.320 178.189 0.131 RESID 44 (Q): CA 57.285 57.285 58.562 -1.277 RESID 44 (Q): CB 28.161 28.161 28.067 0.094 RESID 44 (Q): H 8.034 8.034 7.969 0.065 RESID 45 (Q): N 119.382 119.382 120.346 -0.964 RESID 45 (Q): HA 4.191 4.191 3.905 0.286 RESID 45 (Q): C 177.742 177.742 178.471 -0.729 RESID 45 (Q): CA 58.171 58.171 59.376 -1.205 RESID 45 (Q): CB 28.493 28.493 28.502 -0.009 RESID 45 (Q): H 7.997 7.997 7.896 0.101 RESID 46 (Q): N 118.664 118.664 119.515 -0.851 RESID 46 (Q): HA 4.196 4.196 4.020 0.176 RESID 46 (Q): C 177.540 177.540 178.701 -1.161 RESID 46 (Q): CA 57.685 57.685 58.820 -1.135 RESID 46 (Q): CB 28.743 28.743 28.323 0.420 RESID 46 (Q): H 7.870 7.870 8.449 -0.579 RESID 47 (Q): N 118.622 118.622 120.321 -1.699 RESID 47 (Q): C 177.073 177.073 178.482 -1.409 RESID 47 (Q): CA 57.328 57.328 59.348 -2.020 RESID 47 (Q): CB 28.925 28.925 28.702 0.223 RESID 47 (Q): H 8.043 8.043 8.638 -0.595 RESID 48 (H): HA 4.573 4.573 4.256 0.317 RESID 48 (H): C 176.277 176.277 177.470 -1.193 RESID 48 (H): CA 57.913 57.913 59.643 -1.730 RESID 48 (H): CB 30.219 30.219 30.109 0.110 RESID 49 (Q): N 119.554 119.554 120.046 -0.492 RESID 49 (Q): HA 4.215 4.215 3.986 0.229 RESID 49 (Q): C 176.896 176.896 178.057 -1.161 RESID 49 (Q): CA 57.545 57.545 59.468 -1.923 RESID 49 (Q): CB 28.874 28.874 28.801 0.073 RESID 49 (Q): H 8.117 8.117 8.740 -0.623 RESID 50 (H): N 118.665 118.665 118.425 0.240 RESID 50 (H): HA 4.548 4.548 4.329 0.219 RESID 50 (H): C 176.265 176.265 176.313 -0.048 RESID 50 (H): CA 57.300 57.300 58.194 -0.894 RESID 50 (H): CB 30.189 30.189 30.248 -0.059 RESID 50 (H): H 8.138 8.138 8.372 -0.234 RESID 51 (L): N 121.208 121.208 119.702 1.506 RESID 51 (L): HA 4.170 4.170 4.200 -0.030 RESID 51 (L): C 177.627 177.627 177.493 0.134 RESID 51 (L): CA 56.203 56.203 56.441 -0.238 RESID 51 (L): CB 42.144 42.144 42.413 -0.269 RESID 51 (L): H 7.809 7.809 7.338 0.471 RESID 52 (L): N 120.700 120.700 119.275 1.425 RESID 52 (L): HA 4.178 4.178 3.978 0.200 RESID 52 (L): C 177.799 177.799 177.977 -0.178 RESID 52 (L): CA 55.993 55.993 57.134 -1.141 RESID 52 (L): CB 42.118 42.118 42.401 -0.283 RESID 52 (L): H 7.924 7.924 8.187 -0.263 RESID 53 (Q): N 119.631 119.631 114.756 4.875 RESID 53 (Q): HA 4.215 4.215 3.917 0.298 RESID 53 (Q): C 176.327 176.327 174.526 1.801 RESID 53 (Q): CA 56.492 56.492 57.325 -0.833 RESID 53 (Q): CB 29.202 29.202 27.856 1.346 RESID 53 (Q): H 7.986 7.986 8.168 -0.182 RESID 54 (K): N 121.278 121.278 117.103 4.175 RESID 54 (K): HA 4.227 4.227 4.499 -0.272 RESID 54 (K): C 176.812 176.812 175.967 0.845 RESID 54 (K): CA 56.680 56.680 55.208 1.472 RESID 54 (K): CB 32.898 32.898 33.317 -0.419 RESID 54 (K): H 8.053 8.053 7.842 0.211 RESID 55 (Q): N 120.539 120.539 120.534 0.005 RESID 55 (Q): HA 4.322 4.322 4.212 0.110 RESID 55 (Q): C 176.291 176.291 176.767 -0.476 RESID 55 (Q): CA 56.199 56.199 57.008 -0.809 RESID 55 (Q): CB 29.392 29.392 29.206 0.186 RESID 55 (Q): H 8.249 8.249 8.736 -0.487 RESID 56 (T): N 114.334 114.334 115.239 -0.905 RESID 56 (T): HA 4.347 4.347 4.204 0.143 RESID 56 (T): C 174.526 174.526 173.308 1.218 RESID 56 (T): CA 62.075 62.075 62.368 -0.293 RESID 56 (T): CB 69.852 69.852 68.747 1.105 RESID 56 (T): H 8.063 8.063 7.966 0.097 RESID 57 (S): N 117.856 117.856 117.664 0.192 RESID 57 (S): HA 4.502 4.502 4.716 -0.214 RESID 57 (S): C 174.275 174.275 174.665 -0.390 RESID 57 (S): CA 58.405 58.405 57.388 1.018 RESID 57 (S): CB 63.949 63.949 64.341 -0.392 RESID 57 (S): H 8.163 8.163 7.890 0.273 RESID 58 (I): N 122.144 122.144 121.188 0.956 RESID 58 (I): HA 4.194 4.194 4.105 0.089 RESID 58 (I): C 176.006 176.006 176.498 -0.492 RESID 58 (I): CA 61.275 61.275 62.718 -1.443 RESID 58 (I): CB 38.820 38.820 37.791 1.028 RESID 58 (I): H 8.049 8.049 8.231 -0.182 RESID 59 (Q): N 124.842 124.842 118.661 6.181 RESID 59 (Q): HA 4.416 4.416 4.689 -0.273 RESID 59 (Q): C 174.974 174.974 174.845 0.129 RESID 59 (Q): CA 55.845 55.845 55.057 0.788 RESID 59 (Q): CB 29.748 29.748 32.154 -2.406 RESID 59 (Q): H 8.327 8.327 8.096 0.231 N HA C CA CB H RESID 3 (D): 0.102 -0.003 -0.355 -0.779 -0.116 -0.151 RESID 4 (E): 2.541 0.200 0.040 0.203 1.073 -0.131 RESID 5 (L): 0.535 0.237 -0.554 0.198 0.930 -0.319 RESID 6 (L): 1.825 0.357 -1.134 -0.404 2.732 1.015 RESID 7 (Y): -2.203 0.391 0.444 -0.111 0.826 0.456 RESID 8 (L): 1.311 0.251 -0.772 -0.796 2.415 0.723 RESID 9 (P): ----- -0.282 1.065 -0.720 0.026 ----- RESID 10 (V): -0.017 -0.207 -1.557 0.480 0.253 0.970 RESID 11 (R): 4.659 -0.048 1.030 -0.573 0.008 0.327 RESID 12 (G): 2.910 ----- 0.265 -0.543 ----- 0.568 RESID 13 (R): 1.914 -0.247 -0.107 0.544 -0.561 0.082 RESID 14 (E): 1.226 -0.025 1.053 0.169 0.190 0.015 RESID 15 (T): 1.752 -0.332 -0.711 0.084 -0.499 -0.206 RESID 16 (Y): -0.742 -0.249 -1.568 1.037 0.665 -0.362 RESID 17 (E): -1.849 0.040 0.562 0.340 -0.241 0.346 RESID 18 (M): -1.097 0.216 -0.367 -0.346 -0.006 -0.286 RESID 19 (L): -2.053 -0.142 -0.848 -0.629 0.761 -0.120 RESID 20 (L): 0.351 0.043 0.117 0.579 0.360 0.160 RESID 21 (E): -1.526 0.115 0.412 0.100 -0.296 -0.899 RESID 22 (I): -3.282 -0.129 -0.190 -0.495 -0.235 -0.579 RESID 23 (K): 2.155 -0.186 -1.184 0.975 0.631 1.029 RESID 24 (E): -2.028 0.263 -1.294 -0.050 0.163 -0.314 RESID 25 (S): -1.698 -0.002 -1.094 0.387 0.343 -0.382 RESID 26 (L): -1.255 0.080 1.222 -0.158 0.964 -0.825 RESID 27 (E): -0.838 0.111 0.696 0.122 -0.210 0.472 RESID 28 (L): -1.628 -0.180 -0.486 -0.767 0.545 0.141 RESID 29 (M): -2.393 -0.064 -0.286 -0.638 0.830 -0.908 RESID 30 (Q): -4.151 0.093 -1.623 -1.506 -0.448 -0.438 RESID 31 (Y): -0.169 0.098 0.031 -2.329 -1.277 -0.359 RESID 32 (L): 2.164 -2.092 -1.112 0.481 0.659 -1.033 RESID 34 (Q): ----- 0.244 ----- ----- 3.139 ----- RESID 35 (H): 4.474 0.243 0.374 -0.746 -0.530 0.048 RESID 36 (T): 4.288 -0.122 -0.269 -0.244 0.089 -0.632 RESID 37 (I): 1.964 -0.396 -0.121 2.744 1.683 -0.810 RESID 38 (E): -1.846 0.059 0.318 -0.394 -0.201 -0.339 RESID 39 (T): -0.495 -0.171 -0.228 0.146 0.187 0.370 RESID 40 (Y): 0.434 0.016 0.684 1.313 0.414 -0.578 RESID 41 (R): 0.744 0.031 0.943 1.597 0.448 0.058 RESID 42 (Q): 0.145 0.121 0.299 -0.272 -0.324 0.296 RESID 43 (Q): -0.500 0.184 0.358 -1.036 -0.525 -0.547 RESID 44 (Q): -1.059 -0.076 0.131 -1.277 0.094 0.065 RESID 45 (Q): -0.964 0.286 -0.729 -1.205 -0.009 0.101 RESID 46 (Q): -0.851 0.176 -1.161 -1.135 0.420 -0.579 RESID 47 (Q): -1.699 ----- -1.409 -2.020 0.223 -0.595 RESID 48 (H): ----- 0.317 -1.193 -1.730 0.110 ----- RESID 49 (Q): -0.492 0.229 -1.161 -1.923 0.073 -0.623 RESID 50 (H): 0.240 0.219 -0.048 -0.894 -0.059 -0.234 RESID 51 (L): 1.506 -0.030 0.134 -0.238 -0.269 0.471 RESID 52 (L): 1.425 0.200 -0.178 -1.141 -0.283 -0.263 RESID 53 (Q): 4.875 0.298 1.801 -0.833 1.346 -0.182 RESID 54 (K): 4.175 -0.272 0.845 1.472 -0.419 0.211 RESID 55 (Q): 0.005 0.110 -0.476 -0.809 0.186 -0.487 RESID 56 (T): -0.905 0.143 1.218 -0.293 1.105 0.097 RESID 57 (S): 0.192 -0.214 -0.390 1.018 -0.392 0.273 RESID 58 (I): 0.956 0.089 -0.492 -1.443 1.028 -0.182 RESID 59 (Q): 6.181 -0.273 0.129 0.788 -2.406 0.231 DATA CS_STAT_INFO N RMS: 2.197 ppm Count: 54 Average Difference: -0.346 +/- 2.190 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 57 Average Difference: -0.000 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 56 Average Difference: 0.170 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 56 Average Difference: 0.249 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 56 Average Difference: -0.274 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 54 Average Difference: 0.089 +/- 0.492 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 124.073 -2.797 RESID 2 (D): HA 4.683 4.683 4.761 -0.078 RESID 2 (D): C 175.828 175.828 176.517 -0.689 RESID 2 (D): CA 54.685 54.685 54.540 0.145 RESID 2 (D): CB 40.974 40.974 41.411 -0.437 RESID 2 (D): H 8.555 8.555 8.692 -0.137 RESID 3 (D): N 119.296 119.296 119.114 0.182 RESID 3 (D): HA 4.580 4.580 4.653 -0.073 RESID 3 (D): C 175.884 175.884 176.023 -0.139 RESID 3 (D): CA 54.119 54.119 54.809 -0.689 RESID 3 (D): CB 41.305 41.305 41.988 -0.683 RESID 3 (D): H 8.004 8.004 8.251 -0.247 RESID 4 (E): N 120.922 120.922 117.333 3.589 RESID 4 (E): HA 4.135 4.135 4.023 0.112 RESID 4 (E): C 174.979 174.979 174.627 0.352 RESID 4 (E): CA 56.871 56.871 56.487 0.384 RESID 4 (E): CB 30.780 30.780 30.007 0.773 RESID 4 (E): H 7.945 7.945 7.933 0.012 RESID 5 (L): N 124.551 124.551 122.748 1.803 RESID 5 (L): HA 4.539 4.539 4.317 0.222 RESID 5 (L): C 175.305 175.305 175.734 -0.429 RESID 5 (L): CA 54.871 54.871 55.026 -0.155 RESID 5 (L): CB 42.841 42.841 41.505 1.336 RESID 5 (L): H 8.042 8.042 8.235 -0.193 RESID 6 (L): N 127.945 127.945 126.654 1.291 RESID 6 (L): HA 4.512 4.512 4.511 0.001 RESID 6 (L): C 174.919 174.919 176.416 -1.497 RESID 6 (L): CA 53.517 53.517 54.215 -0.698 RESID 6 (L): CB 45.589 45.589 42.879 2.710 RESID 6 (L): H 8.799 8.799 7.913 0.886 RESID 7 (Y): N 117.176 117.176 121.402 -4.226 RESID 7 (Y): HA 5.157 5.157 4.718 0.439 RESID 7 (Y): C 175.335 175.335 175.496 -0.161 RESID 7 (Y): CA 57.432 57.432 57.682 -0.250 RESID 7 (Y): CB 40.944 40.944 40.098 0.846 RESID 7 (Y): H 8.583 8.583 8.382 0.201 RESID 8 (L): N 128.094 128.094 127.093 1.001 RESID 8 (L): HA 5.152 5.152 4.882 0.270 RESID 8 (L): C 173.946 173.946 174.462 -0.516 RESID 8 (L): CA 51.618 51.618 51.754 -0.136 RESID 8 (L): CB 45.412 45.412 43.037 2.375 RESID 8 (L): H 9.308 9.308 8.389 0.919 RESID 9 (P): HA 4.527 4.527 4.770 -0.243 RESID 9 (P): C 176.758 176.758 176.505 0.253 RESID 9 (P): CA 62.090 62.090 62.850 -0.760 RESID 9 (P): CB 31.873 31.873 32.049 -0.176 RESID 10 (V): N 124.047 124.047 122.839 1.208 RESID 10 (V): HA 4.209 4.209 4.327 -0.118 RESID 10 (V): C 173.446 173.446 175.261 -1.815 RESID 10 (V): CA 61.618 61.618 61.752 -0.134 RESID 10 (V): CB 35.669 35.669 35.285 0.384 RESID 10 (V): H 9.193 9.193 8.215 0.978 RESID 11 (R): N 127.433 127.433 124.696 2.737 RESID 11 (R): HA 4.699 4.699 4.758 -0.059 RESID 11 (R): C 176.092 176.092 175.444 0.648 RESID 11 (R): CA 55.367 55.367 55.846 -0.479 RESID 11 (R): CB 30.605 30.605 30.766 -0.161 RESID 11 (R): H 9.053 9.053 8.689 0.364 RESID 12 (G): N 115.279 115.279 110.848 4.431 RESID 12 (G): C 173.823 173.823 174.788 -0.965 RESID 12 (G): CA 44.951 44.951 45.290 -0.339 RESID 12 (G): H 8.614 8.614 8.414 0.200 RESID 13 (R): N 125.500 125.500 124.518 0.982 RESID 13 (R): HA 3.852 3.852 4.016 -0.164 RESID 13 (R): C 177.793 177.793 177.909 -0.116 RESID 13 (R): CA 59.204 59.204 58.913 0.291 RESID 13 (R): CB 29.767 29.767 30.263 -0.496 RESID 13 (R): H 8.774 8.774 8.768 0.006 RESID 14 (E): N 119.254 119.254 118.920 0.334 RESID 14 (E): HA 4.082 4.082 4.167 -0.085 RESID 14 (E): C 179.794 179.794 178.434 1.360 RESID 14 (E): CA 60.362 60.362 59.972 0.390 RESID 14 (E): CB 28.959 28.959 29.161 -0.202 RESID 14 (E): H 8.888 8.888 8.955 -0.067 RESID 15 (T): N 117.699 117.699 115.251 2.448 RESID 15 (T): HA 3.784 3.784 4.063 -0.279 RESID 15 (T): C 175.457 175.457 176.599 -1.142 RESID 15 (T): CA 66.498 66.498 65.717 0.781 RESID 15 (T): CB 67.813 67.813 68.454 -0.641 RESID 15 (T): H 7.958 7.958 8.202 -0.244 RESID 16 (Y): N 122.365 122.365 123.006 -0.641 RESID 16 (Y): HA 3.742 3.742 4.163 -0.421 RESID 16 (Y): C 175.895 175.895 177.374 -1.479 RESID 16 (Y): CA 63.096 63.096 61.601 1.495 RESID 16 (Y): CB 39.224 39.224 38.653 0.571 RESID 16 (Y): H 8.042 8.042 8.535 -0.493 RESID 17 (E): N 116.940 116.940 119.861 -2.921 RESID 17 (E): HA 3.827 3.827 3.938 -0.111 RESID 17 (E): C 179.448 179.448 178.771 0.677 RESID 17 (E): CA 59.879 59.879 60.034 -0.155 RESID 17 (E): CB 29.245 29.245 29.609 -0.364 RESID 17 (E): H 8.713 8.713 8.202 0.511 RESID 18 (M): N 118.965 118.965 120.073 -1.108 RESID 18 (M): HA 4.291 4.291 4.124 0.167 RESID 18 (M): C 178.050 178.050 178.314 -0.264 RESID 18 (M): CA 58.815 58.815 59.268 -0.453 RESID 18 (M): CB 32.736 32.736 32.754 -0.018 RESID 18 (M): H 7.505 7.505 8.384 -0.879 RESID 19 (L): N 117.499 117.499 120.266 -2.767 RESID 19 (L): HA 3.823 3.823 4.018 -0.195 RESID 19 (L): C 178.443 178.443 178.957 -0.514 RESID 19 (L): CA 57.561 57.561 57.684 -0.123 RESID 19 (L): CB 41.755 41.755 40.997 0.758 RESID 19 (L): H 8.151 8.151 8.008 0.143 RESID 20 (L): N 120.873 120.873 120.561 0.312 RESID 20 (L): HA 3.764 3.764 3.788 -0.024 RESID 20 (L): C 178.475 178.475 178.344 0.131 RESID 20 (L): CA 58.702 58.702 58.392 0.310 RESID 20 (L): CB 41.865 41.865 41.792 0.073 RESID 20 (L): H 8.649 8.649 8.431 0.218 RESID 21 (E): N 118.433 118.433 120.179 -1.746 RESID 21 (E): HA 4.061 4.061 3.975 0.086 RESID 21 (E): C 179.572 179.572 179.232 0.340 RESID 21 (E): CA 59.700 59.700 59.950 -0.249 RESID 21 (E): CB 29.294 29.294 29.495 -0.201 RESID 21 (E): H 7.379 7.379 8.463 -1.084 RESID 22 (I): N 116.978 116.978 119.051 -2.073 RESID 22 (I): HA 3.715 3.715 3.717 -0.002 RESID 22 (I): C 177.909 177.909 177.796 0.113 RESID 22 (I): CA 64.520 64.520 64.654 -0.134 RESID 22 (I): CB 37.912 37.912 37.812 0.100 RESID 22 (I): H 7.649 7.649 7.916 -0.267 RESID 23 (K): N 122.631 122.631 121.136 1.495 RESID 23 (K): HA 3.708 3.708 3.902 -0.194 RESID 23 (K): C 177.322 177.322 178.395 -1.073 RESID 23 (K): CA 60.543 60.543 60.160 0.383 RESID 23 (K): CB 32.495 32.495 32.239 0.256 RESID 23 (K): H 9.094 9.094 8.000 1.094 RESID 24 (E): N 117.756 117.756 118.621 -0.865 RESID 24 (E): HA 4.241 4.241 3.977 0.264 RESID 24 (E): C 177.755 177.755 178.823 -1.068 RESID 24 (E): CA 59.767 59.767 59.759 0.008 RESID 24 (E): CB 29.767 29.767 29.433 0.334 RESID 24 (E): H 8.320 8.320 8.459 -0.139 RESID 25 (S): N 114.010 114.010 115.539 -1.529 RESID 25 (S): HA 4.174 4.174 4.201 -0.027 RESID 25 (S): C 175.840 175.840 176.569 -0.729 RESID 25 (S): CA 62.272 62.272 61.652 0.620 RESID 25 (S): CB 63.277 63.277 62.997 0.280 RESID 25 (S): H 7.425 7.425 8.038 -0.613 RESID 26 (L): N 122.202 122.202 122.518 -0.316 RESID 26 (L): HA 4.045 4.045 4.098 -0.053 RESID 26 (L): C 180.418 180.418 178.273 2.145 RESID 26 (L): CA 57.999 57.999 57.319 0.680 RESID 26 (L): CB 42.710 42.710 41.753 0.957 RESID 26 (L): H 7.625 7.625 7.666 -0.041 RESID 27 (E): N 118.591 118.591 120.166 -1.575 RESID 27 (E): HA 4.079 4.079 3.950 0.129 RESID 27 (E): C 180.128 180.128 178.969 1.159 RESID 27 (E): CA 59.636 59.636 59.662 -0.026 RESID 27 (E): CB 29.557 29.557 29.833 -0.276 RESID 27 (E): H 8.593 8.593 8.442 0.151 RESID 28 (L): N 119.793 119.793 119.801 -0.008 RESID 28 (L): HA 3.967 3.967 4.159 -0.192 RESID 28 (L): C 178.567 178.567 179.177 -0.610 RESID 28 (L): CA 57.289 57.289 57.929 -0.640 RESID 28 (L): CB 41.847 41.847 41.411 0.436 RESID 28 (L): H 8.468 8.468 8.194 0.274 RESID 29 (M): N 115.804 115.804 119.497 -3.693 RESID 29 (M): HA 3.928 3.928 4.032 -0.104 RESID 29 (M): C 177.907 177.907 178.092 -0.185 RESID 29 (M): CA 58.463 58.463 58.838 -0.375 RESID 29 (M): CB 33.047 33.047 31.898 1.149 RESID 29 (M): H 7.279 7.279 7.985 -0.706 RESID 30 (Q): N 114.048 114.048 117.173 -3.125 RESID 30 (Q): HA 4.120 4.120 4.166 -0.046 RESID 30 (Q): C 176.520 176.520 177.782 -1.262 RESID 30 (Q): CA 56.935 56.935 57.941 -1.006 RESID 30 (Q): CB 28.342 28.342 28.551 -0.209 RESID 30 (Q): H 7.138 7.138 7.989 -0.851 RESID 31 (Y): N 117.000 117.000 118.156 -1.156 RESID 31 (Y): HA 4.483 4.483 4.402 0.081 RESID 31 (Y): C 176.095 176.095 175.763 0.332 RESID 31 (Y): CA 58.425 58.425 59.655 -1.230 RESID 31 (Y): CB 38.492 38.492 39.861 -1.369 RESID 31 (Y): H 7.764 7.764 7.361 0.403 RESID 32 (L): N 120.517 120.517 121.477 -0.960 RESID 32 (L): HA 2.906 2.906 4.919 -2.013 RESID 32 (L): C 174.141 174.141 174.377 -0.236 RESID 32 (L): CA 52.337 52.337 51.355 0.983 RESID 32 (L): CB 42.269 42.269 43.355 -1.086 RESID 32 (L): H 7.368 7.368 8.285 -0.917 RESID 34 (Q): HA 4.547 4.547 4.095 0.452 RESID 34 (Q): CB 32.286 32.286 29.314 2.972 RESID 35 (H): N 124.090 124.090 117.973 6.117 RESID 35 (H): HA 4.472 4.472 4.346 0.126 RESID 35 (H): C 177.836 177.836 177.790 0.046 RESID 35 (H): CA 59.366 59.366 60.261 -0.895 RESID 35 (H): CB 29.512 29.512 29.632 -0.120 RESID 35 (H): H 8.869 8.869 8.967 -0.098 RESID 36 (T): N 119.182 119.182 116.304 2.878 RESID 36 (T): HA 3.946 3.946 4.012 -0.066 RESID 36 (T): C 176.029 176.029 176.264 -0.235 RESID 36 (T): CA 66.606 66.606 66.488 0.118 RESID 36 (T): CB 68.598 68.598 68.572 0.026 RESID 36 (T): H 7.138 7.138 8.261 -1.123 RESID 37 (I): N 122.903 122.903 121.486 1.417 RESID 37 (I): HA 3.562 3.562 3.757 -0.195 RESID 37 (I): C 177.685 177.685 177.469 0.216 RESID 37 (I): CA 65.667 65.667 65.172 0.495 RESID 37 (I): CB 38.204 38.204 37.615 0.589 RESID 37 (I): H 7.193 7.193 7.628 -0.435 RESID 38 (E): N 118.719 118.719 120.695 -1.976 RESID 38 (E): HA 4.049 4.049 3.973 0.076 RESID 38 (E): C 179.575 179.575 179.026 0.549 RESID 38 (E): CA 59.745 59.745 60.326 -0.581 RESID 38 (E): CB 29.441 29.441 29.503 -0.062 RESID 38 (E): H 8.578 8.578 7.843 0.735 RESID 39 (T): N 116.297 116.297 116.452 -0.155 RESID 39 (T): HA 3.936 3.936 4.004 -0.068 RESID 39 (T): C 176.203 176.203 176.372 -0.169 RESID 39 (T): CA 66.989 66.989 67.349 -0.360 RESID 39 (T): CB 68.845 68.845 68.828 0.017 RESID 39 (T): H 8.124 8.124 8.544 -0.420 RESID 40 (Y): N 123.453 123.453 122.770 0.683 RESID 40 (Y): HA 4.223 4.223 4.062 0.161 RESID 40 (Y): C 178.058 178.058 177.038 1.020 RESID 40 (Y): CA 61.902 61.902 61.697 0.205 RESID 40 (Y): CB 38.583 38.583 38.531 0.052 RESID 40 (Y): H 7.730 7.730 8.182 -0.452 RESID 41 (R): N 119.944 119.944 118.900 1.044 RESID 41 (R): HA 3.802 3.802 3.953 -0.151 RESID 41 (R): C 179.552 179.552 178.385 1.167 RESID 41 (R): CA 60.487 60.487 59.393 1.094 RESID 41 (R): CB 30.078 30.078 29.765 0.312 RESID 41 (R): H 8.635 8.635 8.232 0.403 RESID 42 (Q): N 119.455 119.455 119.030 0.425 RESID 42 (Q): HA 4.083 4.083 3.979 0.104 RESID 42 (Q): C 178.700 178.700 178.116 0.584 RESID 42 (Q): CA 58.828 58.828 59.160 -0.332 RESID 42 (Q): CB 28.352 28.352 28.454 -0.102 RESID 42 (Q): H 8.225 8.225 8.325 -0.100 RESID 43 (Q): N 118.905 118.905 118.872 0.033 RESID 43 (Q): HA 4.088 4.088 3.835 0.253 RESID 43 (Q): C 178.664 178.664 178.199 0.465 RESID 43 (Q): CA 58.347 58.347 58.869 -0.522 RESID 43 (Q): CB 28.179 28.179 28.558 -0.379 RESID 43 (Q): H 7.894 7.894 8.305 -0.411 RESID 44 (Q): N 117.762 117.762 119.882 -2.120 RESID 44 (Q): HA 3.947 3.947 3.814 0.133 RESID 44 (Q): C 178.320 178.320 178.375 -0.055 RESID 44 (Q): CA 57.285 57.285 58.620 -1.335 RESID 44 (Q): CB 28.161 28.161 27.910 0.251 RESID 44 (Q): H 8.034 8.034 8.183 -0.149 RESID 45 (Q): N 119.382 119.382 119.376 0.006 RESID 45 (Q): HA 4.191 4.191 4.007 0.184 RESID 45 (Q): C 177.742 177.742 178.475 -0.733 RESID 45 (Q): CA 58.171 58.171 59.416 -1.245 RESID 45 (Q): CB 28.493 28.493 28.563 -0.070 RESID 45 (Q): H 7.997 7.997 7.752 0.245 RESID 46 (Q): N 118.664 118.664 119.218 -0.554 RESID 46 (Q): HA 4.196 4.196 3.968 0.228 RESID 46 (Q): C 177.540 177.540 178.314 -0.774 RESID 46 (Q): CA 57.685 57.685 58.538 -0.853 RESID 46 (Q): CB 28.743 28.743 28.399 0.344 RESID 46 (Q): H 7.870 7.870 7.761 0.109 RESID 47 (Q): N 118.622 118.622 120.034 -1.412 RESID 47 (Q): C 177.073 177.073 177.657 -0.584 RESID 47 (Q): CA 57.328 57.328 59.081 -1.753 RESID 47 (Q): CB 28.925 28.925 28.632 0.293 RESID 47 (Q): H 8.043 8.043 8.388 -0.345 RESID 48 (H): HA 4.573 4.573 4.091 0.482 RESID 48 (H): C 176.277 176.277 177.628 -1.351 RESID 48 (H): CA 57.913 57.913 59.932 -2.019 RESID 48 (H): CB 30.219 30.219 30.078 0.141 RESID 49 (Q): N 119.554 119.554 116.213 3.341 RESID 49 (Q): HA 4.215 4.215 3.839 0.376 RESID 49 (Q): C 176.896 176.896 178.485 -1.589 RESID 49 (Q): CA 57.545 57.545 58.202 -0.657 RESID 49 (Q): CB 28.874 28.874 28.443 0.431 RESID 49 (Q): H 8.117 8.117 7.948 0.169 RESID 50 (H): N 118.665 118.665 117.948 0.717 RESID 50 (H): HA 4.548 4.548 4.332 0.216 RESID 50 (H): C 176.265 176.265 176.893 -0.628 RESID 50 (H): CA 57.300 57.300 57.901 -0.601 RESID 50 (H): CB 30.189 30.189 30.556 -0.367 RESID 50 (H): H 8.138 8.138 7.644 0.494 RESID 51 (L): N 121.208 121.208 119.133 2.075 RESID 51 (L): HA 4.170 4.170 4.064 0.106 RESID 51 (L): C 177.627 177.627 179.014 -1.387 RESID 51 (L): CA 56.203 56.203 57.334 -1.131 RESID 51 (L): CB 42.144 42.144 42.027 0.117 RESID 51 (L): H 7.809 7.809 8.319 -0.510 RESID 52 (L): N 120.700 120.700 118.419 2.281 RESID 52 (L): HA 4.178 4.178 4.117 0.061 RESID 52 (L): C 177.799 177.799 176.671 1.128 RESID 52 (L): CA 55.993 55.993 57.009 -1.016 RESID 52 (L): CB 42.118 42.118 42.519 -0.401 RESID 52 (L): H 7.924 7.924 7.881 0.043 RESID 53 (Q): N 119.631 119.631 113.631 6.000 RESID 53 (Q): HA 4.215 4.215 4.388 -0.173 RESID 53 (Q): C 176.327 176.327 174.981 1.346 RESID 53 (Q): CA 56.492 56.492 55.134 1.358 RESID 53 (Q): CB 29.202 29.202 30.488 -1.286 RESID 53 (Q): H 7.986 7.986 7.516 0.470 RESID 54 (K): N 121.278 121.278 120.404 0.874 RESID 54 (K): HA 4.227 4.227 4.143 0.084 RESID 54 (K): C 176.812 176.812 177.085 -0.273 RESID 54 (K): CA 56.680 56.680 58.558 -1.878 RESID 54 (K): CB 32.898 32.898 33.017 -0.119 RESID 54 (K): H 8.053 8.053 8.719 -0.666 RESID 55 (Q): N 120.539 120.539 114.211 6.328 RESID 55 (Q): HA 4.322 4.322 4.390 -0.068 RESID 55 (Q): C 176.291 176.291 174.592 1.699 RESID 55 (Q): CA 56.199 56.199 55.989 0.210 RESID 55 (Q): CB 29.392 29.392 31.014 -1.622 RESID 55 (Q): H 8.249 8.249 7.936 0.313 RESID 56 (T): N 114.334 114.334 113.022 1.312 RESID 56 (T): HA 4.347 4.347 4.806 -0.459 RESID 56 (T): C 174.526 174.526 174.373 0.153 RESID 56 (T): CA 62.075 62.075 61.202 0.873 RESID 56 (T): CB 69.852 69.852 69.983 -0.131 RESID 56 (T): H 8.063 8.063 7.798 0.265 RESID 57 (S): N 117.856 117.856 117.891 -0.035 RESID 57 (S): HA 4.502 4.502 4.102 0.400 RESID 57 (S): C 174.275 174.275 175.686 -1.411 RESID 57 (S): CA 58.405 58.405 59.915 -1.510 RESID 57 (S): CB 63.949 63.949 63.079 0.870 RESID 57 (S): H 8.163 8.163 8.596 -0.433 RESID 58 (I): N 122.144 122.144 115.591 6.553 RESID 58 (I): HA 4.194 4.194 4.003 0.192 RESID 58 (I): C 176.006 176.006 176.035 -0.029 RESID 58 (I): CA 61.275 61.275 63.007 -1.732 RESID 58 (I): CB 38.820 38.820 38.088 0.732 RESID 58 (I): H 8.049 8.049 8.086 -0.037 RESID 59 (Q): N 124.842 124.842 118.654 6.188 RESID 59 (Q): HA 4.416 4.416 4.536 -0.120 RESID 59 (Q): C 174.974 174.974 174.070 0.904 RESID 59 (Q): CA 55.845 55.845 54.973 0.872 RESID 59 (Q): CB 29.748 29.748 31.741 -1.992 RESID 59 (Q): H 8.327 8.327 7.907 0.420 N HA C CA CB H RESID 3 (D): 0.182 -0.073 -0.139 -0.689 -0.683 -0.247 RESID 4 (E): 3.589 0.112 0.352 0.384 0.773 0.012 RESID 5 (L): 1.803 0.222 -0.429 -0.155 1.336 -0.193 RESID 6 (L): 1.291 0.001 -1.497 -0.698 2.710 0.886 RESID 7 (Y): -4.226 0.439 -0.161 -0.250 0.846 0.201 RESID 8 (L): 1.001 0.270 -0.516 -0.136 2.375 0.919 RESID 9 (P): ----- -0.243 0.253 -0.760 -0.176 ----- RESID 10 (V): 1.208 -0.118 -1.815 -0.134 0.384 0.978 RESID 11 (R): 2.737 -0.059 0.648 -0.479 -0.161 0.364 RESID 12 (G): 4.431 ----- -0.965 -0.339 ----- 0.200 RESID 13 (R): 0.982 -0.164 -0.116 0.291 -0.496 0.006 RESID 14 (E): 0.334 -0.085 1.360 0.390 -0.202 -0.067 RESID 15 (T): 2.448 -0.279 -1.142 0.781 -0.641 -0.244 RESID 16 (Y): -0.641 -0.421 -1.479 1.495 0.571 -0.493 RESID 17 (E): -2.921 -0.111 0.677 -0.155 -0.364 0.511 RESID 18 (M): -1.108 0.167 -0.264 -0.453 -0.018 -0.879 RESID 19 (L): -2.767 -0.195 -0.514 -0.123 0.758 0.143 RESID 20 (L): 0.312 -0.024 0.131 0.310 0.073 0.218 RESID 21 (E): -1.746 0.086 0.340 -0.249 -0.201 -1.084 RESID 22 (I): -2.073 -0.002 0.113 -0.134 0.100 -0.267 RESID 23 (K): 1.495 -0.194 -1.073 0.383 0.256 1.094 RESID 24 (E): -0.865 0.264 -1.068 0.008 0.334 -0.139 RESID 25 (S): -1.529 -0.027 -0.729 0.620 0.280 -0.613 RESID 26 (L): -0.316 -0.053 2.145 0.680 0.957 -0.041 RESID 27 (E): -1.575 0.129 1.159 -0.026 -0.276 0.151 RESID 28 (L): -0.008 -0.192 -0.610 -0.640 0.436 0.274 RESID 29 (M): -3.693 -0.104 -0.185 -0.375 1.149 -0.706 RESID 30 (Q): -3.125 -0.046 -1.262 -1.006 -0.209 -0.851 RESID 31 (Y): -1.156 0.081 0.332 -1.230 -1.369 0.403 RESID 32 (L): -0.960 -2.013 -0.236 0.983 -1.086 -0.917 RESID 34 (Q): ----- 0.452 ----- ----- 2.972 ----- RESID 35 (H): 6.117 0.126 0.046 -0.895 -0.120 -0.098 RESID 36 (T): 2.878 -0.066 -0.235 0.118 0.026 -1.123 RESID 37 (I): 1.417 -0.195 0.216 0.495 0.589 -0.435 RESID 38 (E): -1.976 0.076 0.549 -0.581 -0.062 0.735 RESID 39 (T): -0.155 -0.068 -0.169 -0.360 0.017 -0.420 RESID 40 (Y): 0.683 0.161 1.020 0.205 0.052 -0.452 RESID 41 (R): 1.044 -0.151 1.167 1.094 0.312 0.403 RESID 42 (Q): 0.425 0.104 0.584 -0.332 -0.102 -0.100 RESID 43 (Q): 0.033 0.253 0.465 -0.522 -0.379 -0.411 RESID 44 (Q): -2.120 0.133 -0.055 -1.335 0.251 -0.149 RESID 45 (Q): 0.006 0.184 -0.733 -1.245 -0.070 0.245 RESID 46 (Q): -0.554 0.228 -0.774 -0.853 0.344 0.109 RESID 47 (Q): -1.412 ----- -0.584 -1.753 0.293 -0.345 RESID 48 (H): ----- 0.482 -1.351 -2.019 0.141 ----- RESID 49 (Q): 3.341 0.376 -1.589 -0.657 0.431 0.169 RESID 50 (H): 0.717 0.216 -0.628 -0.601 -0.367 0.494 RESID 51 (L): 2.075 0.106 -1.387 -1.131 0.117 -0.510 RESID 52 (L): 2.281 0.061 1.128 -1.016 -0.401 0.043 RESID 53 (Q): 6.000 -0.173 1.346 1.358 -1.286 0.470 RESID 54 (K): 0.874 0.084 -0.273 -1.878 -0.119 -0.666 RESID 55 (Q): 6.328 -0.068 1.699 0.210 -1.622 0.313 RESID 56 (T): 1.312 -0.459 0.153 0.873 -0.131 0.265 RESID 57 (S): -0.035 0.400 -1.411 -1.510 0.870 -0.433 RESID 58 (I): 6.553 0.192 -0.029 -1.732 0.732 -0.037 RESID 59 (Q): 6.188 -0.120 0.904 0.872 -1.992 0.420 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 54 Average Difference: -0.599 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 57 Average Difference: 0.007 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 56 Average Difference: 0.131 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 56 Average Difference: 0.264 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 56 Average Difference: -0.134 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 54 Average Difference: 0.038 +/- 0.515 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 121.181 0.095 RESID 2 (D): HA 4.683 4.683 4.478 0.205 RESID 2 (D): C 175.828 175.828 177.058 -1.230 RESID 2 (D): CA 54.685 54.685 55.209 -0.524 RESID 2 (D): CB 40.974 40.974 40.928 0.046 RESID 2 (D): H 8.555 8.555 8.285 0.270 RESID 3 (D): N 119.296 119.296 120.074 -0.778 RESID 3 (D): HA 4.580 4.580 4.606 -0.026 RESID 3 (D): C 175.884 175.884 175.436 0.448 RESID 3 (D): CA 54.119 54.119 54.089 0.030 RESID 3 (D): CB 41.305 41.305 39.086 2.219 RESID 3 (D): H 8.004 8.004 8.689 -0.685 RESID 4 (E): N 120.922 120.922 119.477 1.445 RESID 4 (E): HA 4.135 4.135 4.260 -0.125 RESID 4 (E): C 174.979 174.979 176.007 -1.028 RESID 4 (E): CA 56.871 56.871 55.946 0.925 RESID 4 (E): CB 30.780 30.780 28.975 1.805 RESID 4 (E): H 7.945 7.945 7.778 0.167 RESID 5 (L): N 124.551 124.551 127.293 -2.742 RESID 5 (L): HA 4.539 4.539 4.160 0.379 RESID 5 (L): C 175.305 175.305 175.721 -0.416 RESID 5 (L): CA 54.871 54.871 54.671 0.200 RESID 5 (L): CB 42.841 42.841 41.748 1.093 RESID 5 (L): H 8.042 8.042 8.500 -0.458 RESID 6 (L): N 127.945 127.945 126.573 1.372 RESID 6 (L): HA 4.512 4.512 4.458 0.054 RESID 6 (L): C 174.919 174.919 176.605 -1.686 RESID 6 (L): CA 53.517 53.517 54.189 -0.672 RESID 6 (L): CB 45.589 45.589 42.867 2.722 RESID 6 (L): H 8.799 8.799 7.904 0.895 RESID 7 (Y): N 117.176 117.176 122.092 -4.916 RESID 7 (Y): HA 5.157 5.157 4.612 0.545 RESID 7 (Y): C 175.335 175.335 175.505 -0.170 RESID 7 (Y): CA 57.432 57.432 57.532 -0.100 RESID 7 (Y): CB 40.944 40.944 38.821 2.123 RESID 7 (Y): H 8.583 8.583 8.474 0.109 RESID 8 (L): N 128.094 128.094 129.847 -1.753 RESID 8 (L): HA 5.152 5.152 4.826 0.326 RESID 8 (L): C 173.946 173.946 174.666 -0.720 RESID 8 (L): CA 51.618 51.618 51.972 -0.354 RESID 8 (L): CB 45.412 45.412 42.460 2.952 RESID 8 (L): H 9.308 9.308 8.386 0.922 RESID 9 (P): HA 4.527 4.527 4.839 -0.312 RESID 9 (P): C 176.758 176.758 175.525 1.233 RESID 9 (P): CA 62.090 62.090 62.868 -0.778 RESID 9 (P): CB 31.873 31.873 32.260 -0.387 RESID 10 (V): N 124.047 124.047 122.219 1.828 RESID 10 (V): HA 4.209 4.209 4.429 -0.220 RESID 10 (V): C 173.446 173.446 174.978 -1.532 RESID 10 (V): CA 61.618 61.618 61.051 0.567 RESID 10 (V): CB 35.669 35.669 35.197 0.472 RESID 10 (V): H 9.193 9.193 8.274 0.919 RESID 11 (R): N 127.433 127.433 123.770 3.663 RESID 11 (R): HA 4.699 4.699 4.773 -0.074 RESID 11 (R): C 176.092 176.092 175.173 0.919 RESID 11 (R): CA 55.367 55.367 55.715 -0.348 RESID 11 (R): CB 30.605 30.605 30.634 -0.029 RESID 11 (R): H 9.053 9.053 8.683 0.370 RESID 12 (G): N 115.279 115.279 111.753 3.526 RESID 12 (G): C 173.823 173.823 174.393 -0.570 RESID 12 (G): CA 44.951 44.951 45.397 -0.446 RESID 12 (G): H 8.614 8.614 8.342 0.272 RESID 13 (R): N 125.500 125.500 123.006 2.494 RESID 13 (R): HA 3.852 3.852 4.166 -0.314 RESID 13 (R): C 177.793 177.793 178.301 -0.508 RESID 13 (R): CA 59.204 59.204 58.662 0.542 RESID 13 (R): CB 29.767 29.767 30.317 -0.550 RESID 13 (R): H 8.774 8.774 8.763 0.011 RESID 14 (E): N 119.254 119.254 119.224 0.030 RESID 14 (E): HA 4.082 4.082 4.210 -0.128 RESID 14 (E): C 179.794 179.794 178.862 0.932 RESID 14 (E): CA 60.362 60.362 59.970 0.392 RESID 14 (E): CB 28.959 28.959 29.052 -0.093 RESID 14 (E): H 8.888 8.888 8.878 0.010 RESID 15 (T): N 117.699 117.699 116.751 0.948 RESID 15 (T): HA 3.784 3.784 4.026 -0.242 RESID 15 (T): C 175.457 175.457 176.162 -0.705 RESID 15 (T): CA 66.498 66.498 67.091 -0.593 RESID 15 (T): CB 67.813 67.813 68.455 -0.642 RESID 15 (T): H 7.958 7.958 8.251 -0.293 RESID 16 (Y): N 122.365 122.365 122.300 0.065 RESID 16 (Y): HA 3.742 3.742 4.061 -0.319 RESID 16 (Y): C 175.895 175.895 177.728 -1.833 RESID 16 (Y): CA 63.096 63.096 61.966 1.130 RESID 16 (Y): CB 39.224 39.224 38.606 0.618 RESID 16 (Y): H 8.042 8.042 8.280 -0.238 RESID 17 (E): N 116.940 116.940 119.117 -2.177 RESID 17 (E): HA 3.827 3.827 3.892 -0.065 RESID 17 (E): C 179.448 179.448 178.858 0.590 RESID 17 (E): CA 59.879 59.879 59.552 0.327 RESID 17 (E): CB 29.245 29.245 29.567 -0.322 RESID 17 (E): H 8.713 8.713 8.072 0.641 RESID 18 (M): N 118.965 118.965 120.286 -1.321 RESID 18 (M): HA 4.291 4.291 4.055 0.236 RESID 18 (M): C 178.050 178.050 178.060 -0.010 RESID 18 (M): CA 58.815 58.815 59.425 -0.610 RESID 18 (M): CB 32.736 32.736 32.740 -0.004 RESID 18 (M): H 7.505 7.505 8.490 -0.985 RESID 19 (L): N 117.499 117.499 119.450 -1.951 RESID 19 (L): HA 3.823 3.823 3.982 -0.159 RESID 19 (L): C 178.443 178.443 179.315 -0.872 RESID 19 (L): CA 57.561 57.561 58.196 -0.635 RESID 19 (L): CB 41.755 41.755 41.073 0.682 RESID 19 (L): H 8.151 8.151 8.236 -0.085 RESID 20 (L): N 120.873 120.873 120.995 -0.122 RESID 20 (L): HA 3.764 3.764 3.769 -0.005 RESID 20 (L): C 178.475 178.475 178.289 0.186 RESID 20 (L): CA 58.702 58.702 58.493 0.209 RESID 20 (L): CB 41.865 41.865 41.822 0.044 RESID 20 (L): H 8.649 8.649 8.195 0.454 RESID 21 (E): N 118.433 118.433 119.652 -1.219 RESID 21 (E): HA 4.061 4.061 4.007 0.054 RESID 21 (E): C 179.572 179.572 179.311 0.261 RESID 21 (E): CA 59.700 59.700 59.931 -0.231 RESID 21 (E): CB 29.294 29.294 29.652 -0.358 RESID 21 (E): H 7.379 7.379 8.180 -0.801 RESID 22 (I): N 116.978 116.978 120.267 -3.289 RESID 22 (I): HA 3.715 3.715 3.721 -0.006 RESID 22 (I): C 177.909 177.909 177.946 -0.037 RESID 22 (I): CA 64.520 64.520 65.520 -1.000 RESID 22 (I): CB 37.912 37.912 37.921 -0.009 RESID 22 (I): H 7.649 7.649 8.645 -0.996 RESID 23 (K): N 122.631 122.631 120.250 2.381 RESID 23 (K): HA 3.708 3.708 3.873 -0.165 RESID 23 (K): C 177.322 177.322 178.271 -0.949 RESID 23 (K): CA 60.543 60.543 59.983 0.560 RESID 23 (K): CB 32.495 32.495 32.152 0.343 RESID 23 (K): H 9.094 9.094 7.622 1.472 RESID 24 (E): N 117.756 117.756 119.161 -1.405 RESID 24 (E): HA 4.241 4.241 3.958 0.283 RESID 24 (E): C 177.755 177.755 179.282 -1.527 RESID 24 (E): CA 59.767 59.767 59.775 -0.008 RESID 24 (E): CB 29.767 29.767 29.527 0.240 RESID 24 (E): H 8.320 8.320 8.562 -0.242 RESID 25 (S): N 114.010 114.010 115.511 -1.501 RESID 25 (S): HA 4.174 4.174 4.182 -0.008 RESID 25 (S): C 175.840 175.840 176.602 -0.762 RESID 25 (S): CA 62.272 62.272 61.912 0.360 RESID 25 (S): CB 63.277 63.277 62.933 0.344 RESID 25 (S): H 7.425 7.425 8.301 -0.876 RESID 26 (L): N 122.202 122.202 124.421 -2.219 RESID 26 (L): HA 4.045 4.045 4.010 0.035 RESID 26 (L): C 180.418 180.418 178.764 1.654 RESID 26 (L): CA 57.999 57.999 57.767 0.232 RESID 26 (L): CB 42.710 42.710 42.002 0.708 RESID 26 (L): H 7.625 7.625 7.771 -0.146 RESID 27 (E): N 118.591 118.591 118.301 0.290 RESID 27 (E): HA 4.079 4.079 3.989 0.090 RESID 27 (E): C 180.128 180.128 179.279 0.849 RESID 27 (E): CA 59.636 59.636 59.552 0.084 RESID 27 (E): CB 29.557 29.557 29.436 0.121 RESID 27 (E): H 8.593 8.593 8.663 -0.070 RESID 28 (L): N 119.793 119.793 120.275 -0.482 RESID 28 (L): HA 3.967 3.967 4.239 -0.272 RESID 28 (L): C 178.567 178.567 179.338 -0.771 RESID 28 (L): CA 57.289 57.289 57.284 0.005 RESID 28 (L): CB 41.847 41.847 41.191 0.656 RESID 28 (L): H 8.468 8.468 7.765 0.703 RESID 29 (M): N 115.804 115.804 118.873 -3.069 RESID 29 (M): HA 3.928 3.928 4.051 -0.123 RESID 29 (M): C 177.907 177.907 177.785 0.122 RESID 29 (M): CA 58.463 58.463 58.598 -0.135 RESID 29 (M): CB 33.047 33.047 31.886 1.161 RESID 29 (M): H 7.279 7.279 8.240 -0.961 RESID 30 (Q): N 114.048 114.048 117.748 -3.700 RESID 30 (Q): HA 4.120 4.120 4.150 -0.030 RESID 30 (Q): C 176.520 176.520 177.856 -1.336 RESID 30 (Q): CA 56.935 56.935 57.781 -0.846 RESID 30 (Q): CB 28.342 28.342 29.179 -0.837 RESID 30 (Q): H 7.138 7.138 7.762 -0.624 RESID 31 (Y): N 117.000 117.000 119.338 -2.338 RESID 31 (Y): HA 4.483 4.483 4.372 0.111 RESID 31 (Y): C 176.095 176.095 175.565 0.530 RESID 31 (Y): CA 58.425 58.425 60.451 -2.026 RESID 31 (Y): CB 38.492 38.492 39.733 -1.241 RESID 31 (Y): H 7.764 7.764 7.842 -0.078 RESID 32 (L): N 120.517 120.517 122.315 -1.798 RESID 32 (L): HA 2.906 2.906 4.924 -2.018 RESID 32 (L): C 174.141 174.141 174.456 -0.315 RESID 32 (L): CA 52.337 52.337 51.751 0.587 RESID 32 (L): CB 42.269 42.269 42.728 -0.459 RESID 32 (L): H 7.368 7.368 8.168 -0.800 RESID 34 (Q): HA 4.547 4.547 4.213 0.334 RESID 34 (Q): CB 32.286 32.286 30.435 1.851 RESID 35 (H): N 124.090 124.090 120.895 3.195 RESID 35 (H): HA 4.472 4.472 4.256 0.216 RESID 35 (H): C 177.836 177.836 177.250 0.586 RESID 35 (H): CA 59.366 59.366 60.671 -1.305 RESID 35 (H): CB 29.512 29.512 29.551 -0.039 RESID 35 (H): H 8.869 8.869 8.599 0.270 RESID 36 (T): N 119.182 119.182 116.171 3.011 RESID 36 (T): HA 3.946 3.946 4.132 -0.186 RESID 36 (T): C 176.029 176.029 176.637 -0.608 RESID 36 (T): CA 66.606 66.606 66.667 -0.061 RESID 36 (T): CB 68.598 68.598 68.139 0.459 RESID 36 (T): H 7.138 7.138 8.467 -1.329 RESID 37 (I): N 122.903 122.903 121.900 1.003 RESID 37 (I): HA 3.562 3.562 3.692 -0.130 RESID 37 (I): C 177.685 177.685 177.824 -0.139 RESID 37 (I): CA 65.667 65.667 64.625 1.042 RESID 37 (I): CB 38.204 38.204 37.576 0.628 RESID 37 (I): H 7.193 7.193 7.753 -0.560 RESID 38 (E): N 118.719 118.719 119.610 -0.891 RESID 38 (E): HA 4.049 4.049 3.902 0.147 RESID 38 (E): C 179.575 179.575 179.000 0.575 RESID 38 (E): CA 59.745 59.745 60.128 -0.383 RESID 38 (E): CB 29.441 29.441 29.603 -0.162 RESID 38 (E): H 8.578 8.578 7.983 0.595 RESID 39 (T): N 116.297 116.297 117.746 -1.449 RESID 39 (T): HA 3.936 3.936 4.042 -0.106 RESID 39 (T): C 176.203 176.203 176.654 -0.451 RESID 39 (T): CA 66.989 66.989 67.501 -0.512 RESID 39 (T): CB 68.845 68.845 68.660 0.185 RESID 39 (T): H 8.124 8.124 8.601 -0.477 RESID 40 (Y): N 123.453 123.453 121.541 1.912 RESID 40 (Y): HA 4.223 4.223 4.135 0.088 RESID 40 (Y): C 178.058 178.058 178.096 -0.038 RESID 40 (Y): CA 61.902 61.902 62.285 -0.383 RESID 40 (Y): CB 38.583 38.583 38.132 0.451 RESID 40 (Y): H 7.730 7.730 8.603 -0.873 RESID 41 (R): N 119.944 119.944 118.789 1.155 RESID 41 (R): HA 3.802 3.802 4.053 -0.251 RESID 41 (R): C 179.552 179.552 179.057 0.495 RESID 41 (R): CA 60.487 60.487 59.181 1.306 RESID 41 (R): CB 30.078 30.078 29.669 0.409 RESID 41 (R): H 8.635 8.635 8.071 0.564 RESID 42 (Q): N 119.455 119.455 119.122 0.333 RESID 42 (Q): HA 4.083 4.083 4.034 0.049 RESID 42 (Q): C 178.700 178.700 178.395 0.305 RESID 42 (Q): CA 58.828 58.828 59.031 -0.202 RESID 42 (Q): CB 28.352 28.352 28.425 -0.074 RESID 42 (Q): H 8.225 8.225 8.170 0.055 RESID 43 (Q): N 118.905 118.905 119.504 -0.599 RESID 43 (Q): HA 4.088 4.088 3.935 0.153 RESID 43 (Q): C 178.664 178.664 178.171 0.493 RESID 43 (Q): CA 58.347 58.347 59.363 -1.016 RESID 43 (Q): CB 28.179 28.179 28.472 -0.293 RESID 43 (Q): H 7.894 7.894 8.522 -0.628 RESID 44 (Q): N 117.762 117.762 118.646 -0.884 RESID 44 (Q): HA 3.947 3.947 4.034 -0.087 RESID 44 (Q): C 178.320 178.320 178.649 -0.329 RESID 44 (Q): CA 57.285 57.285 58.655 -1.370 RESID 44 (Q): CB 28.161 28.161 27.740 0.421 RESID 44 (Q): H 8.034 8.034 8.220 -0.186 RESID 45 (Q): N 119.382 119.382 119.216 0.166 RESID 45 (Q): HA 4.191 4.191 3.996 0.195 RESID 45 (Q): C 177.742 177.742 178.278 -0.536 RESID 45 (Q): CA 58.171 58.171 58.671 -0.500 RESID 45 (Q): CB 28.493 28.493 28.640 -0.147 RESID 45 (Q): H 7.997 7.997 7.653 0.344 RESID 46 (Q): N 118.664 118.664 118.410 0.254 RESID 46 (Q): HA 4.196 4.196 4.130 0.066 RESID 46 (Q): C 177.540 177.540 178.331 -0.791 RESID 46 (Q): CA 57.685 57.685 58.307 -0.622 RESID 46 (Q): CB 28.743 28.743 28.713 0.030 RESID 46 (Q): H 7.870 7.870 8.133 -0.263 RESID 47 (Q): N 118.622 118.622 120.256 -1.634 RESID 47 (Q): C 177.073 177.073 177.930 -0.857 RESID 47 (Q): CA 57.328 57.328 59.162 -1.834 RESID 47 (Q): CB 28.925 28.925 28.625 0.300 RESID 47 (Q): H 8.043 8.043 8.690 -0.647 RESID 48 (H): HA 4.573 4.573 4.250 0.323 RESID 48 (H): C 176.277 176.277 177.050 -0.773 RESID 48 (H): CA 57.913 57.913 58.847 -0.934 RESID 48 (H): CB 30.219 30.219 29.843 0.376 RESID 49 (Q): N 119.554 119.554 116.761 2.793 RESID 49 (Q): HA 4.215 4.215 4.204 0.011 RESID 49 (Q): C 176.896 176.896 177.550 -0.654 RESID 49 (Q): CA 57.545 57.545 57.924 -0.379 RESID 49 (Q): CB 28.874 28.874 28.928 -0.054 RESID 49 (Q): H 8.117 8.117 8.093 0.024 RESID 50 (H): N 118.665 118.665 118.276 0.389 RESID 50 (H): HA 4.548 4.548 4.627 -0.079 RESID 50 (H): C 176.265 176.265 176.895 -0.630 RESID 50 (H): CA 57.300 57.300 56.115 1.185 RESID 50 (H): CB 30.189 30.189 30.861 -0.672 RESID 50 (H): H 8.138 8.138 7.760 0.378 RESID 51 (L): N 121.208 121.208 122.012 -0.804 RESID 51 (L): HA 4.170 4.170 3.964 0.206 RESID 51 (L): C 177.627 177.627 177.676 -0.049 RESID 51 (L): CA 56.203 56.203 57.727 -1.524 RESID 51 (L): CB 42.144 42.144 41.593 0.551 RESID 51 (L): H 7.809 7.809 7.778 0.031 RESID 52 (L): N 120.700 120.700 118.789 1.911 RESID 52 (L): HA 4.178 4.178 3.938 0.240 RESID 52 (L): C 177.799 177.799 176.778 1.021 RESID 52 (L): CA 55.993 55.993 55.678 0.315 RESID 52 (L): CB 42.118 42.118 42.210 -0.092 RESID 52 (L): H 7.924 7.924 7.643 0.281 RESID 53 (Q): N 119.631 119.631 117.807 1.824 RESID 53 (Q): HA 4.215 4.215 3.666 0.549 RESID 53 (Q): C 176.327 176.327 175.525 0.802 RESID 53 (Q): CA 56.492 56.492 56.147 0.345 RESID 53 (Q): CB 29.202 29.202 27.369 1.833 RESID 53 (Q): H 7.986 7.986 7.424 0.562 RESID 54 (K): N 121.278 121.278 123.800 -2.522 RESID 54 (K): HA 4.227 4.227 4.031 0.196 RESID 54 (K): C 176.812 176.812 177.768 -0.956 RESID 54 (K): CA 56.680 56.680 56.896 -0.216 RESID 54 (K): CB 32.898 32.898 33.169 -0.271 RESID 54 (K): H 8.053 8.053 8.206 -0.153 RESID 55 (Q): N 120.539 120.539 122.671 -2.132 RESID 55 (Q): HA 4.322 4.322 4.175 0.147 RESID 55 (Q): C 176.291 176.291 174.877 1.414 RESID 55 (Q): CA 56.199 56.199 57.129 -0.930 RESID 55 (Q): CB 29.392 29.392 27.393 1.999 RESID 55 (Q): H 8.249 8.249 8.622 -0.373 RESID 56 (T): N 114.334 114.334 115.975 -1.641 RESID 56 (T): HA 4.347 4.347 4.521 -0.174 RESID 56 (T): C 174.526 174.526 173.861 0.665 RESID 56 (T): CA 62.075 62.075 61.376 0.699 RESID 56 (T): CB 69.852 69.852 69.675 0.176 RESID 56 (T): H 8.063 8.063 8.026 0.037 RESID 57 (S): N 117.856 117.856 120.951 -3.095 RESID 57 (S): HA 4.502 4.502 4.376 0.126 RESID 57 (S): C 174.275 174.275 174.179 0.096 RESID 57 (S): CA 58.405 58.405 58.944 -0.539 RESID 57 (S): CB 63.949 63.949 63.601 0.348 RESID 57 (S): H 8.163 8.163 8.605 -0.442 RESID 58 (I): N 122.144 122.144 124.802 -2.658 RESID 58 (I): HA 4.194 4.194 4.166 0.028 RESID 58 (I): C 176.006 176.006 174.719 1.287 RESID 58 (I): CA 61.275 61.275 61.582 -0.307 RESID 58 (I): CB 38.820 38.820 39.305 -0.485 RESID 58 (I): H 8.049 8.049 8.513 -0.464 RESID 59 (Q): N 124.842 124.842 122.583 2.259 RESID 59 (Q): HA 4.416 4.416 4.241 0.175 RESID 59 (Q): C 174.974 174.974 175.684 -0.710 RESID 59 (Q): CA 55.845 55.845 56.865 -1.020 RESID 59 (Q): CB 29.748 29.748 28.663 1.085 RESID 59 (Q): H 8.327 8.327 8.195 0.132 N HA C CA CB H RESID 3 (D): -0.778 -0.026 0.448 0.030 2.219 -0.685 RESID 4 (E): 1.445 -0.125 -1.028 0.925 1.805 0.167 RESID 5 (L): -2.742 0.379 -0.416 0.200 1.093 -0.458 RESID 6 (L): 1.372 0.054 -1.686 -0.672 2.722 0.895 RESID 7 (Y): -4.916 0.545 -0.170 -0.100 2.123 0.109 RESID 8 (L): -1.753 0.326 -0.720 -0.354 2.952 0.922 RESID 9 (P): ----- -0.312 1.233 -0.778 -0.387 ----- RESID 10 (V): 1.828 -0.220 -1.532 0.567 0.472 0.919 RESID 11 (R): 3.663 -0.074 0.919 -0.348 -0.029 0.370 RESID 12 (G): 3.526 ----- -0.570 -0.446 ----- 0.272 RESID 13 (R): 2.494 -0.314 -0.508 0.542 -0.550 0.011 RESID 14 (E): 0.030 -0.128 0.932 0.392 -0.093 0.010 RESID 15 (T): 0.948 -0.242 -0.705 -0.593 -0.642 -0.293 RESID 16 (Y): 0.065 -0.319 -1.833 1.130 0.618 -0.238 RESID 17 (E): -2.177 -0.065 0.590 0.327 -0.322 0.641 RESID 18 (M): -1.321 0.236 -0.010 -0.610 -0.004 -0.985 RESID 19 (L): -1.951 -0.159 -0.872 -0.635 0.682 -0.085 RESID 20 (L): -0.122 -0.005 0.186 0.209 0.044 0.454 RESID 21 (E): -1.219 0.054 0.261 -0.231 -0.358 -0.801 RESID 22 (I): -3.289 -0.006 -0.037 -1.000 -0.009 -0.996 RESID 23 (K): 2.381 -0.165 -0.949 0.560 0.343 1.472 RESID 24 (E): -1.405 0.283 -1.527 -0.008 0.240 -0.242 RESID 25 (S): -1.501 -0.008 -0.762 0.360 0.344 -0.876 RESID 26 (L): -2.219 0.035 1.654 0.232 0.708 -0.146 RESID 27 (E): 0.290 0.090 0.849 0.084 0.121 -0.070 RESID 28 (L): -0.482 -0.272 -0.771 0.005 0.656 0.703 RESID 29 (M): -3.069 -0.123 0.122 -0.135 1.161 -0.961 RESID 30 (Q): -3.700 -0.030 -1.336 -0.846 -0.837 -0.624 RESID 31 (Y): -2.338 0.111 0.530 -2.026 -1.241 -0.078 RESID 32 (L): -1.798 -2.018 -0.315 0.587 -0.459 -0.800 RESID 34 (Q): ----- 0.334 ----- ----- 1.851 ----- RESID 35 (H): 3.195 0.216 0.586 -1.305 -0.039 0.270 RESID 36 (T): 3.011 -0.186 -0.608 -0.061 0.459 -1.329 RESID 37 (I): 1.003 -0.130 -0.139 1.042 0.628 -0.560 RESID 38 (E): -0.891 0.147 0.575 -0.383 -0.162 0.595 RESID 39 (T): -1.449 -0.106 -0.451 -0.512 0.185 -0.477 RESID 40 (Y): 1.912 0.088 -0.038 -0.383 0.451 -0.873 RESID 41 (R): 1.155 -0.251 0.495 1.306 0.409 0.564 RESID 42 (Q): 0.333 0.049 0.305 -0.202 -0.074 0.055 RESID 43 (Q): -0.599 0.153 0.493 -1.016 -0.293 -0.628 RESID 44 (Q): -0.884 -0.087 -0.329 -1.370 0.421 -0.186 RESID 45 (Q): 0.166 0.195 -0.536 -0.500 -0.147 0.344 RESID 46 (Q): 0.254 0.066 -0.791 -0.622 0.030 -0.263 RESID 47 (Q): -1.634 ----- -0.857 -1.834 0.300 -0.647 RESID 48 (H): ----- 0.323 -0.773 -0.934 0.376 ----- RESID 49 (Q): 2.793 0.011 -0.654 -0.379 -0.054 0.024 RESID 50 (H): 0.389 -0.079 -0.630 1.185 -0.672 0.378 RESID 51 (L): -0.804 0.206 -0.049 -1.524 0.551 0.031 RESID 52 (L): 1.911 0.240 1.021 0.315 -0.092 0.281 RESID 53 (Q): 1.824 0.549 0.802 0.345 1.833 0.562 RESID 54 (K): -2.522 0.196 -0.956 -0.216 -0.271 -0.153 RESID 55 (Q): -2.132 0.147 1.414 -0.930 1.999 -0.373 RESID 56 (T): -1.641 -0.174 0.665 0.699 0.176 0.037 RESID 57 (S): -3.095 0.126 0.096 -0.539 0.348 -0.442 RESID 58 (I): -2.658 0.028 1.287 -0.307 -0.485 -0.464 RESID 59 (Q): 2.259 0.175 -0.710 -1.020 1.085 0.132 DATA CS_STAT_INFO N RMS: 2.056 ppm Count: 54 Average Difference: 0.310 +/- 2.052 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 57 Average Difference: 0.000 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 56 Average Difference: 0.161 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 0.762 ppm Count: 56 Average Difference: 0.220 +/- 0.736 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 56 Average Difference: -0.397 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 54 Average Difference: 0.079 +/- 0.583 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 122.108 -0.832 RESID 2 (D): HA 4.683 4.683 4.763 -0.080 RESID 2 (D): C 175.828 175.828 175.744 0.084 RESID 2 (D): CA 54.685 54.685 54.876 -0.191 RESID 2 (D): CB 40.974 40.974 41.319 -0.345 RESID 2 (D): H 8.555 8.555 8.195 0.360 RESID 3 (D): N 119.296 119.296 119.641 -0.345 RESID 3 (D): HA 4.580 4.580 4.724 -0.144 RESID 3 (D): C 175.884 175.884 175.226 0.658 RESID 3 (D): CA 54.119 54.119 53.592 0.527 RESID 3 (D): CB 41.305 41.305 41.139 0.166 RESID 3 (D): H 8.004 8.004 7.789 0.215 RESID 4 (E): N 120.922 120.922 120.234 0.688 RESID 4 (E): HA 4.135 4.135 4.251 -0.116 RESID 4 (E): C 174.979 174.979 176.125 -1.146 RESID 4 (E): CA 56.871 56.871 56.764 0.107 RESID 4 (E): CB 30.780 30.780 30.535 0.245 RESID 4 (E): H 7.945 7.945 8.179 -0.234 RESID 5 (L): N 124.551 124.551 125.443 -0.892 RESID 5 (L): HA 4.539 4.539 4.386 0.153 RESID 5 (L): C 175.305 175.305 176.275 -0.970 RESID 5 (L): CA 54.871 54.871 54.961 -0.090 RESID 5 (L): CB 42.841 42.841 42.123 0.718 RESID 5 (L): H 8.042 8.042 8.286 -0.244 RESID 6 (L): N 127.945 127.945 127.087 0.858 RESID 6 (L): HA 4.512 4.512 4.735 -0.223 RESID 6 (L): C 174.919 174.919 176.664 -1.745 RESID 6 (L): CA 53.517 53.517 54.018 -0.501 RESID 6 (L): CB 45.589 45.589 43.382 2.207 RESID 6 (L): H 8.799 8.799 8.311 0.488 RESID 7 (Y): N 117.176 117.176 121.293 -4.117 RESID 7 (Y): HA 5.157 5.157 4.959 0.198 RESID 7 (Y): C 175.335 175.335 175.059 0.276 RESID 7 (Y): CA 57.432 57.432 57.484 -0.053 RESID 7 (Y): CB 40.944 40.944 41.363 -0.419 RESID 7 (Y): H 8.583 8.583 8.532 0.051 RESID 8 (L): N 128.094 128.094 126.525 1.569 RESID 8 (L): HA 5.152 5.152 4.885 0.267 RESID 8 (L): C 173.946 173.946 174.406 -0.460 RESID 8 (L): CA 51.618 51.618 52.639 -1.021 RESID 8 (L): CB 45.412 45.412 43.451 1.961 RESID 8 (L): H 9.308 9.308 8.545 0.763 RESID 9 (P): HA 4.527 4.527 4.660 -0.133 RESID 9 (P): C 176.758 176.758 176.290 0.468 RESID 9 (P): CA 62.090 62.090 62.846 -0.756 RESID 9 (P): CB 31.873 31.873 31.849 0.024 RESID 10 (V): N 124.047 124.047 121.619 2.428 RESID 10 (V): HA 4.209 4.209 4.279 -0.070 RESID 10 (V): C 173.446 173.446 175.275 -1.829 RESID 10 (V): CA 61.618 61.618 61.751 -0.133 RESID 10 (V): CB 35.669 35.669 35.068 0.601 RESID 10 (V): H 9.193 9.193 8.056 1.137 RESID 11 (R): N 127.433 127.433 125.170 2.263 RESID 11 (R): HA 4.699 4.699 4.709 -0.010 RESID 11 (R): C 176.092 176.092 175.413 0.679 RESID 11 (R): CA 55.367 55.367 55.596 -0.229 RESID 11 (R): CB 30.605 30.605 30.460 0.145 RESID 11 (R): H 9.053 9.053 8.612 0.441 RESID 12 (G): N 115.279 115.279 111.528 3.751 RESID 12 (G): C 173.823 173.823 174.514 -0.691 RESID 12 (G): CA 44.951 44.951 45.241 -0.290 RESID 12 (G): H 8.614 8.614 8.440 0.174 RESID 13 (R): N 125.500 125.500 124.197 1.303 RESID 13 (R): HA 3.852 3.852 4.176 -0.324 RESID 13 (R): C 177.793 177.793 178.078 -0.285 RESID 13 (R): CA 59.204 59.204 58.608 0.596 RESID 13 (R): CB 29.767 29.767 30.425 -0.658 RESID 13 (R): H 8.774 8.774 8.717 0.057 RESID 14 (E): N 119.254 119.254 118.446 0.808 RESID 14 (E): HA 4.082 4.082 4.173 -0.091 RESID 14 (E): C 179.794 179.794 178.636 1.158 RESID 14 (E): CA 60.362 60.362 59.684 0.679 RESID 14 (E): CB 28.959 28.959 29.097 -0.138 RESID 14 (E): H 8.888 8.888 8.861 0.027 RESID 15 (T): N 117.699 117.699 116.359 1.340 RESID 15 (T): HA 3.784 3.784 4.033 -0.249 RESID 15 (T): C 175.457 175.457 176.298 -0.841 RESID 15 (T): CA 66.498 66.498 66.603 -0.105 RESID 15 (T): CB 67.813 67.813 68.571 -0.758 RESID 15 (T): H 7.958 7.958 8.029 -0.071 RESID 16 (Y): N 122.365 122.365 122.139 0.226 RESID 16 (Y): HA 3.742 3.742 4.013 -0.271 RESID 16 (Y): C 175.895 175.895 177.588 -1.693 RESID 16 (Y): CA 63.096 63.096 61.468 1.628 RESID 16 (Y): CB 39.224 39.224 38.675 0.549 RESID 16 (Y): H 8.042 8.042 8.570 -0.528 RESID 17 (E): N 116.940 116.940 119.000 -2.060 RESID 17 (E): HA 3.827 3.827 3.767 0.060 RESID 17 (E): C 179.448 179.448 178.712 0.736 RESID 17 (E): CA 59.879 59.879 59.724 0.156 RESID 17 (E): CB 29.245 29.245 29.651 -0.406 RESID 17 (E): H 8.713 8.713 7.787 0.926 RESID 18 (M): N 118.965 118.965 117.873 1.092 RESID 18 (M): HA 4.291 4.291 4.138 0.153 RESID 18 (M): C 178.050 178.050 178.383 -0.333 RESID 18 (M): CA 58.815 58.815 58.843 -0.028 RESID 18 (M): CB 32.736 32.736 32.491 0.245 RESID 18 (M): H 7.505 7.505 7.647 -0.142 RESID 19 (L): N 117.499 117.499 120.919 -3.420 RESID 19 (L): HA 3.823 3.823 4.033 -0.210 RESID 19 (L): C 178.443 178.443 179.084 -0.641 RESID 19 (L): CA 57.561 57.561 57.982 -0.421 RESID 19 (L): CB 41.755 41.755 40.669 1.086 RESID 19 (L): H 8.151 8.151 8.582 -0.431 RESID 20 (L): N 120.873 120.873 120.225 0.648 RESID 20 (L): HA 3.764 3.764 3.658 0.106 RESID 20 (L): C 178.475 178.475 178.535 -0.060 RESID 20 (L): CA 58.702 58.702 58.250 0.452 RESID 20 (L): CB 41.865 41.865 41.447 0.418 RESID 20 (L): H 8.649 8.649 8.154 0.495 RESID 21 (E): N 118.433 118.433 118.980 -0.547 RESID 21 (E): HA 4.061 4.061 3.864 0.197 RESID 21 (E): C 179.572 179.572 179.306 0.266 RESID 21 (E): CA 59.700 59.700 59.794 -0.094 RESID 21 (E): CB 29.294 29.294 29.562 -0.268 RESID 21 (E): H 7.379 7.379 7.671 -0.292 RESID 22 (I): N 116.978 116.978 119.571 -2.593 RESID 22 (I): HA 3.715 3.715 3.764 -0.049 RESID 22 (I): C 177.909 177.909 178.667 -0.758 RESID 22 (I): CA 64.520 64.520 65.011 -0.492 RESID 22 (I): CB 37.912 37.912 37.987 -0.075 RESID 22 (I): H 7.649 7.649 8.310 -0.661 RESID 23 (K): N 122.631 122.631 121.420 1.211 RESID 23 (K): HA 3.708 3.708 3.840 -0.132 RESID 23 (K): C 177.322 177.322 178.289 -0.967 RESID 23 (K): CA 60.543 60.543 59.738 0.805 RESID 23 (K): CB 32.495 32.495 31.932 0.563 RESID 23 (K): H 9.094 9.094 8.278 0.816 RESID 24 (E): N 117.756 117.756 118.514 -0.758 RESID 24 (E): HA 4.241 4.241 3.976 0.265 RESID 24 (E): C 177.755 177.755 179.043 -1.288 RESID 24 (E): CA 59.767 59.767 59.864 -0.097 RESID 24 (E): CB 29.767 29.767 29.406 0.361 RESID 24 (E): H 8.320 8.320 8.430 -0.110 RESID 25 (S): N 114.010 114.010 116.384 -2.374 RESID 25 (S): HA 4.174 4.174 4.184 -0.010 RESID 25 (S): C 175.840 175.840 176.593 -0.753 RESID 25 (S): CA 62.272 62.272 61.884 0.388 RESID 25 (S): CB 63.277 63.277 62.991 0.286 RESID 25 (S): H 7.425 7.425 7.734 -0.309 RESID 26 (L): N 122.202 122.202 123.795 -1.593 RESID 26 (L): HA 4.045 4.045 4.129 -0.084 RESID 26 (L): C 180.418 180.418 178.609 1.809 RESID 26 (L): CA 57.999 57.999 57.821 0.178 RESID 26 (L): CB 42.710 42.710 41.321 1.389 RESID 26 (L): H 7.625 7.625 8.242 -0.617 RESID 27 (E): N 118.591 118.591 119.305 -0.714 RESID 27 (E): HA 4.079 4.079 3.942 0.137 RESID 27 (E): C 180.128 180.128 179.114 1.014 RESID 27 (E): CA 59.636 59.636 59.619 0.017 RESID 27 (E): CB 29.557 29.557 29.073 0.484 RESID 27 (E): H 8.593 8.593 8.136 0.457 RESID 28 (L): N 119.793 119.793 121.853 -2.060 RESID 28 (L): HA 3.967 3.967 4.062 -0.095 RESID 28 (L): C 178.567 178.567 178.978 -0.411 RESID 28 (L): CA 57.289 57.289 57.912 -0.623 RESID 28 (L): CB 41.847 41.847 41.843 0.004 RESID 28 (L): H 8.468 8.468 7.828 0.640 RESID 29 (M): N 115.804 115.804 117.111 -1.307 RESID 29 (M): HA 3.928 3.928 4.026 -0.098 RESID 29 (M): C 177.907 177.907 178.316 -0.409 RESID 29 (M): CA 58.463 58.463 58.356 0.107 RESID 29 (M): CB 33.047 33.047 31.949 1.098 RESID 29 (M): H 7.279 7.279 8.203 -0.924 RESID 30 (Q): N 114.048 114.048 117.892 -3.844 RESID 30 (Q): HA 4.120 4.120 4.176 -0.056 RESID 30 (Q): C 176.520 176.520 178.304 -1.784 RESID 30 (Q): CA 56.935 56.935 58.212 -1.277 RESID 30 (Q): CB 28.342 28.342 29.509 -1.167 RESID 30 (Q): H 7.138 7.138 7.972 -0.834 RESID 31 (Y): N 117.000 117.000 117.857 -0.857 RESID 31 (Y): HA 4.483 4.483 4.337 0.146 RESID 31 (Y): C 176.095 176.095 175.942 0.153 RESID 31 (Y): CA 58.425 58.425 59.762 -1.337 RESID 31 (Y): CB 38.492 38.492 39.667 -1.175 RESID 31 (Y): H 7.764 7.764 8.329 -0.565 RESID 32 (L): N 120.517 120.517 121.039 -0.522 RESID 32 (L): HA 2.906 2.906 4.876 -1.970 RESID 32 (L): C 174.141 174.141 174.305 -0.164 RESID 32 (L): CA 52.337 52.337 51.534 0.803 RESID 32 (L): CB 42.269 42.269 43.721 -1.452 RESID 32 (L): H 7.368 7.368 8.031 -0.663 RESID 34 (Q): HA 4.547 4.547 4.041 0.506 RESID 34 (Q): CB 32.286 32.286 30.249 2.037 RESID 35 (H): N 124.090 124.090 123.117 0.973 RESID 35 (H): HA 4.472 4.472 4.366 0.106 RESID 35 (H): C 177.836 177.836 177.075 0.761 RESID 35 (H): CA 59.366 59.366 59.225 0.141 RESID 35 (H): CB 29.512 29.512 29.315 0.197 RESID 35 (H): H 8.869 8.869 8.505 0.364 RESID 36 (T): N 119.182 119.182 117.256 1.926 RESID 36 (T): HA 3.946 3.946 4.103 -0.157 RESID 36 (T): C 176.029 176.029 176.709 -0.680 RESID 36 (T): CA 66.606 66.606 66.964 -0.358 RESID 36 (T): CB 68.598 68.598 68.382 0.216 RESID 36 (T): H 7.138 7.138 8.405 -1.267 RESID 37 (I): N 122.903 122.903 121.458 1.445 RESID 37 (I): HA 3.562 3.562 3.721 -0.159 RESID 37 (I): C 177.685 177.685 177.848 -0.163 RESID 37 (I): CA 65.667 65.667 64.880 0.787 RESID 37 (I): CB 38.204 38.204 37.699 0.505 RESID 37 (I): H 7.193 7.193 7.519 -0.326 RESID 38 (E): N 118.719 118.719 119.811 -1.092 RESID 38 (E): HA 4.049 4.049 3.947 0.102 RESID 38 (E): C 179.575 179.575 178.807 0.768 RESID 38 (E): CA 59.745 59.745 60.105 -0.360 RESID 38 (E): CB 29.441 29.441 29.551 -0.110 RESID 38 (E): H 8.578 8.578 7.920 0.658 RESID 39 (T): N 116.297 116.297 115.297 1.000 RESID 39 (T): HA 3.936 3.936 3.985 -0.049 RESID 39 (T): C 176.203 176.203 176.681 -0.478 RESID 39 (T): CA 66.989 66.989 66.531 0.458 RESID 39 (T): CB 68.845 68.845 68.490 0.355 RESID 39 (T): H 8.124 8.124 8.571 -0.447 RESID 40 (Y): N 123.453 123.453 123.297 0.156 RESID 40 (Y): HA 4.223 4.223 4.234 -0.011 RESID 40 (Y): C 178.058 178.058 177.657 0.401 RESID 40 (Y): CA 61.902 61.902 61.837 0.065 RESID 40 (Y): CB 38.583 38.583 38.362 0.221 RESID 40 (Y): H 7.730 7.730 8.618 -0.888 RESID 41 (R): N 119.944 119.944 119.535 0.409 RESID 41 (R): HA 3.802 3.802 3.906 -0.104 RESID 41 (R): C 179.552 179.552 178.152 1.400 RESID 41 (R): CA 60.487 60.487 59.897 0.590 RESID 41 (R): CB 30.078 30.078 30.024 0.054 RESID 41 (R): H 8.635 8.635 8.100 0.535 RESID 42 (Q): N 119.455 119.455 119.761 -0.306 RESID 42 (Q): HA 4.083 4.083 3.971 0.112 RESID 42 (Q): C 178.700 178.700 178.619 0.081 RESID 42 (Q): CA 58.828 58.828 59.163 -0.335 RESID 42 (Q): CB 28.352 28.352 28.584 -0.232 RESID 42 (Q): H 8.225 8.225 8.173 0.052 RESID 43 (Q): N 118.905 118.905 118.424 0.481 RESID 43 (Q): HA 4.088 4.088 3.912 0.176 RESID 43 (Q): C 178.664 178.664 178.387 0.277 RESID 43 (Q): CA 58.347 58.347 59.046 -0.699 RESID 43 (Q): CB 28.179 28.179 28.526 -0.347 RESID 43 (Q): H 7.894 7.894 8.562 -0.668 RESID 44 (Q): N 117.762 117.762 119.426 -1.664 RESID 44 (Q): HA 3.947 3.947 3.876 0.071 RESID 44 (Q): C 178.320 178.320 178.538 -0.218 RESID 44 (Q): CA 57.285 57.285 58.598 -1.313 RESID 44 (Q): CB 28.161 28.161 28.072 0.089 RESID 44 (Q): H 8.034 8.034 8.065 -0.031 RESID 45 (Q): N 119.382 119.382 119.025 0.357 RESID 45 (Q): HA 4.191 4.191 3.989 0.202 RESID 45 (Q): C 177.742 177.742 178.552 -0.810 RESID 45 (Q): CA 58.171 58.171 58.854 -0.683 RESID 45 (Q): CB 28.493 28.493 28.790 -0.297 RESID 45 (Q): H 7.997 7.997 8.332 -0.335 RESID 46 (Q): N 118.664 118.664 119.708 -1.044 RESID 46 (Q): HA 4.196 4.196 3.982 0.214 RESID 46 (Q): C 177.540 177.540 178.223 -0.683 RESID 46 (Q): CA 57.685 57.685 58.794 -1.109 RESID 46 (Q): CB 28.743 28.743 28.595 0.148 RESID 46 (Q): H 7.870 7.870 8.312 -0.442 RESID 47 (Q): N 118.622 118.622 119.031 -0.409 RESID 47 (Q): C 177.073 177.073 177.659 -0.586 RESID 47 (Q): CA 57.328 57.328 58.768 -1.440 RESID 47 (Q): CB 28.925 28.925 28.546 0.379 RESID 47 (Q): H 8.043 8.043 8.321 -0.278 RESID 48 (H): HA 4.573 4.573 4.305 0.268 RESID 48 (H): C 176.277 176.277 177.817 -1.540 RESID 48 (H): CA 57.913 57.913 58.554 -0.641 RESID 48 (H): CB 30.219 30.219 30.014 0.205 RESID 49 (Q): N 119.554 119.554 118.972 0.582 RESID 49 (Q): HA 4.215 4.215 4.016 0.199 RESID 49 (Q): C 176.896 176.896 177.804 -0.908 RESID 49 (Q): CA 57.545 57.545 58.609 -1.064 RESID 49 (Q): CB 28.874 28.874 28.829 0.045 RESID 49 (Q): H 8.117 8.117 7.777 0.340 RESID 50 (H): N 118.665 118.665 116.623 2.042 RESID 50 (H): HA 4.548 4.548 4.553 -0.005 RESID 50 (H): C 176.265 176.265 176.537 -0.272 RESID 50 (H): CA 57.300 57.300 56.407 0.893 RESID 50 (H): CB 30.189 30.189 29.524 0.665 RESID 50 (H): H 8.138 8.138 7.970 0.168 RESID 51 (L): N 121.208 121.208 120.761 0.447 RESID 51 (L): HA 4.170 4.170 4.174 -0.004 RESID 51 (L): C 177.627 177.627 177.755 -0.128 RESID 51 (L): CA 56.203 56.203 56.561 -0.358 RESID 51 (L): CB 42.144 42.144 41.038 1.106 RESID 51 (L): H 7.809 7.809 7.241 0.568 RESID 52 (L): N 120.700 120.700 116.213 4.487 RESID 52 (L): HA 4.178 4.178 4.121 0.057 RESID 52 (L): C 177.799 177.799 177.641 0.158 RESID 52 (L): CA 55.993 55.993 55.717 0.276 RESID 52 (L): CB 42.118 42.118 41.510 0.608 RESID 52 (L): H 7.924 7.924 7.781 0.143 RESID 53 (Q): N 119.631 119.631 118.051 1.580 RESID 53 (Q): HA 4.215 4.215 4.508 -0.293 RESID 53 (Q): C 176.327 176.327 175.089 1.238 RESID 53 (Q): CA 56.492 56.492 54.866 1.626 RESID 53 (Q): CB 29.202 29.202 29.971 -0.769 RESID 53 (Q): H 7.986 7.986 7.707 0.279 RESID 54 (K): N 121.278 121.278 119.559 1.719 RESID 54 (K): HA 4.227 4.227 4.204 0.023 RESID 54 (K): C 176.812 176.812 175.646 1.166 RESID 54 (K): CA 56.680 56.680 57.219 -0.540 RESID 54 (K): CB 32.898 32.898 32.527 0.371 RESID 54 (K): H 8.053 8.053 8.408 -0.355 RESID 55 (Q): N 120.539 120.539 121.166 -0.627 RESID 55 (Q): HA 4.322 4.322 4.431 -0.109 RESID 55 (Q): C 176.291 176.291 173.922 2.369 RESID 55 (Q): CA 56.199 56.199 55.311 0.888 RESID 55 (Q): CB 29.392 29.392 29.798 -0.406 RESID 55 (Q): H 8.249 8.249 8.484 -0.235 RESID 56 (T): N 114.334 114.334 114.010 0.324 RESID 56 (T): HA 4.347 4.347 4.579 -0.232 RESID 56 (T): C 174.526 174.526 174.855 -0.329 RESID 56 (T): CA 62.075 62.075 61.514 0.561 RESID 56 (T): CB 69.852 69.852 70.976 -1.124 RESID 56 (T): H 8.063 8.063 7.991 0.072 RESID 57 (S): N 117.856 117.856 119.918 -2.062 RESID 57 (S): HA 4.502 4.502 4.609 -0.107 RESID 57 (S): C 174.275 174.275 173.984 0.291 RESID 57 (S): CA 58.405 58.405 59.217 -0.812 RESID 57 (S): CB 63.949 63.949 63.179 0.770 RESID 57 (S): H 8.163 8.163 8.577 -0.414 RESID 58 (I): N 122.144 122.144 126.350 -4.206 RESID 58 (I): HA 4.194 4.194 4.423 -0.229 RESID 58 (I): C 176.006 176.006 174.030 1.976 RESID 58 (I): CA 61.275 61.275 60.891 0.384 RESID 58 (I): CB 38.820 38.820 40.755 -1.935 RESID 58 (I): H 8.049 8.049 8.277 -0.228 RESID 59 (Q): N 124.842 124.842 123.703 1.139 RESID 59 (Q): HA 4.416 4.416 5.121 -0.705 RESID 59 (Q): C 174.974 174.974 173.927 1.047 RESID 59 (Q): CA 55.845 55.845 55.305 0.540 RESID 59 (Q): CB 29.748 29.748 31.240 -1.492 RESID 59 (Q): H 8.327 8.327 8.820 -0.493 N HA C CA CB H RESID 3 (D): -0.345 -0.144 0.658 0.527 0.166 0.215 RESID 4 (E): 0.688 -0.116 -1.146 0.107 0.245 -0.234 RESID 5 (L): -0.892 0.153 -0.970 -0.090 0.718 -0.244 RESID 6 (L): 0.858 -0.223 -1.745 -0.501 2.207 0.488 RESID 7 (Y): -4.117 0.198 0.276 -0.053 -0.419 0.051 RESID 8 (L): 1.569 0.267 -0.460 -1.021 1.961 0.763 RESID 9 (P): ----- -0.133 0.468 -0.756 0.024 ----- RESID 10 (V): 2.428 -0.070 -1.829 -0.133 0.601 1.137 RESID 11 (R): 2.263 -0.010 0.679 -0.229 0.145 0.441 RESID 12 (G): 3.751 ----- -0.691 -0.290 ----- 0.174 RESID 13 (R): 1.303 -0.324 -0.285 0.596 -0.658 0.057 RESID 14 (E): 0.808 -0.091 1.158 0.679 -0.138 0.027 RESID 15 (T): 1.340 -0.249 -0.841 -0.105 -0.758 -0.071 RESID 16 (Y): 0.226 -0.271 -1.693 1.628 0.549 -0.528 RESID 17 (E): -2.060 0.060 0.736 0.156 -0.406 0.926 RESID 18 (M): 1.092 0.153 -0.333 -0.028 0.245 -0.142 RESID 19 (L): -3.420 -0.210 -0.641 -0.421 1.086 -0.431 RESID 20 (L): 0.648 0.106 -0.060 0.452 0.418 0.495 RESID 21 (E): -0.547 0.197 0.266 -0.094 -0.268 -0.292 RESID 22 (I): -2.593 -0.049 -0.758 -0.492 -0.075 -0.661 RESID 23 (K): 1.211 -0.132 -0.967 0.805 0.563 0.816 RESID 24 (E): -0.758 0.265 -1.288 -0.097 0.361 -0.110 RESID 25 (S): -2.374 -0.010 -0.753 0.388 0.286 -0.309 RESID 26 (L): -1.593 -0.084 1.809 0.178 1.389 -0.617 RESID 27 (E): -0.714 0.137 1.014 0.017 0.484 0.457 RESID 28 (L): -2.060 -0.095 -0.411 -0.623 0.004 0.640 RESID 29 (M): -1.307 -0.098 -0.409 0.107 1.098 -0.924 RESID 30 (Q): -3.844 -0.056 -1.784 -1.277 -1.167 -0.834 RESID 31 (Y): -0.857 0.146 0.153 -1.337 -1.175 -0.565 RESID 32 (L): -0.522 -1.970 -0.164 0.803 -1.452 -0.663 RESID 34 (Q): ----- 0.506 ----- ----- 2.037 ----- RESID 35 (H): 0.973 0.106 0.761 0.141 0.197 0.364 RESID 36 (T): 1.926 -0.157 -0.680 -0.358 0.216 -1.267 RESID 37 (I): 1.445 -0.159 -0.163 0.787 0.505 -0.326 RESID 38 (E): -1.092 0.102 0.768 -0.360 -0.110 0.658 RESID 39 (T): 1.000 -0.049 -0.478 0.458 0.355 -0.447 RESID 40 (Y): 0.156 -0.011 0.401 0.065 0.221 -0.888 RESID 41 (R): 0.409 -0.104 1.400 0.590 0.054 0.535 RESID 42 (Q): -0.306 0.112 0.081 -0.335 -0.232 0.052 RESID 43 (Q): 0.481 0.176 0.277 -0.699 -0.347 -0.668 RESID 44 (Q): -1.664 0.071 -0.218 -1.313 0.089 -0.031 RESID 45 (Q): 0.357 0.202 -0.810 -0.683 -0.297 -0.335 RESID 46 (Q): -1.044 0.214 -0.683 -1.109 0.148 -0.442 RESID 47 (Q): -0.409 ----- -0.586 -1.440 0.379 -0.278 RESID 48 (H): ----- 0.268 -1.540 -0.641 0.205 ----- RESID 49 (Q): 0.582 0.199 -0.908 -1.064 0.045 0.340 RESID 50 (H): 2.042 -0.005 -0.272 0.893 0.665 0.168 RESID 51 (L): 0.447 -0.004 -0.128 -0.358 1.106 0.568 RESID 52 (L): 4.487 0.057 0.158 0.276 0.608 0.143 RESID 53 (Q): 1.580 -0.293 1.238 1.626 -0.769 0.279 RESID 54 (K): 1.719 0.023 1.166 -0.540 0.371 -0.355 RESID 55 (Q): -0.627 -0.109 2.369 0.888 -0.406 -0.235 RESID 56 (T): 0.324 -0.232 -0.329 0.561 -1.124 0.072 RESID 57 (S): -2.062 -0.107 0.291 -0.812 0.770 -0.414 RESID 58 (I): -4.206 -0.229 1.976 0.384 -1.935 -0.228 RESID 59 (Q): 1.139 -0.705 1.047 0.540 -1.492 -0.493 DATA CS_STAT_INFO N RMS: 1.806 ppm Count: 54 Average Difference: 0.055 +/- 1.822 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 57 Average Difference: 0.048 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 56 Average Difference: 0.086 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 0.695 ppm Count: 56 Average Difference: 0.068 +/- 0.698 ppm DATA CS_STAT_INFO CB RMS: 0.820 ppm Count: 56 Average Difference: -0.124 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 54 Average Difference: 0.052 +/- 0.519 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 124.345 -3.069 RESID 2 (D): HA 4.683 4.683 4.589 0.094 RESID 2 (D): C 175.828 175.828 175.958 -0.130 RESID 2 (D): CA 54.685 54.685 55.160 -0.475 RESID 2 (D): CB 40.974 40.974 40.030 0.944 RESID 2 (D): H 8.555 8.555 8.595 -0.040 RESID 3 (D): N 119.296 119.296 117.868 1.428 RESID 3 (D): HA 4.580 4.580 4.515 0.065 RESID 3 (D): C 175.884 175.884 176.087 -0.203 RESID 3 (D): CA 54.119 54.119 53.929 0.190 RESID 3 (D): CB 41.305 41.305 40.864 0.441 RESID 3 (D): H 8.004 8.004 7.750 0.254 RESID 4 (E): N 120.922 120.922 120.492 0.430 RESID 4 (E): HA 4.135 4.135 4.269 -0.134 RESID 4 (E): C 174.979 174.979 175.549 -0.570 RESID 4 (E): CA 56.871 56.871 55.821 1.050 RESID 4 (E): CB 30.780 30.780 29.985 0.795 RESID 4 (E): H 7.945 7.945 7.914 0.031 RESID 5 (L): N 124.551 124.551 128.851 -4.300 RESID 5 (L): HA 4.539 4.539 4.183 0.356 RESID 5 (L): C 175.305 175.305 175.670 -0.365 RESID 5 (L): CA 54.871 54.871 55.084 -0.214 RESID 5 (L): CB 42.841 42.841 41.766 1.075 RESID 5 (L): H 8.042 8.042 8.491 -0.449 RESID 6 (L): N 127.945 127.945 126.598 1.347 RESID 6 (L): HA 4.512 4.512 4.475 0.037 RESID 6 (L): C 174.919 174.919 176.228 -1.309 RESID 6 (L): CA 53.517 53.517 54.054 -0.537 RESID 6 (L): CB 45.589 45.589 43.121 2.468 RESID 6 (L): H 8.799 8.799 7.978 0.821 RESID 7 (Y): N 117.176 117.176 120.395 -3.219 RESID 7 (Y): HA 5.157 5.157 4.733 0.424 RESID 7 (Y): C 175.335 175.335 174.981 0.354 RESID 7 (Y): CA 57.432 57.432 57.615 -0.183 RESID 7 (Y): CB 40.944 40.944 39.664 1.280 RESID 7 (Y): H 8.583 8.583 8.349 0.234 RESID 8 (L): N 128.094 128.094 128.382 -0.288 RESID 8 (L): HA 5.152 5.152 4.901 0.251 RESID 8 (L): C 173.946 173.946 174.541 -0.595 RESID 8 (L): CA 51.618 51.618 51.428 0.190 RESID 8 (L): CB 45.412 45.412 42.625 2.787 RESID 8 (L): H 9.308 9.308 8.387 0.921 RESID 9 (P): HA 4.527 4.527 4.783 -0.256 RESID 9 (P): C 176.758 176.758 175.954 0.804 RESID 9 (P): CA 62.090 62.090 62.988 -0.898 RESID 9 (P): CB 31.873 31.873 31.963 -0.090 RESID 10 (V): N 124.047 124.047 123.406 0.641 RESID 10 (V): HA 4.209 4.209 4.378 -0.170 RESID 10 (V): C 173.446 173.446 174.752 -1.306 RESID 10 (V): CA 61.618 61.618 61.314 0.304 RESID 10 (V): CB 35.669 35.669 35.471 0.198 RESID 10 (V): H 9.193 9.193 8.180 1.013 RESID 11 (R): N 127.433 127.433 124.573 2.860 RESID 11 (R): HA 4.699 4.699 4.788 -0.089 RESID 11 (R): C 176.092 176.092 175.185 0.907 RESID 11 (R): CA 55.367 55.367 55.731 -0.364 RESID 11 (R): CB 30.605 30.605 30.506 0.099 RESID 11 (R): H 9.053 9.053 8.638 0.415 RESID 12 (G): N 115.279 115.279 111.510 3.769 RESID 12 (G): C 173.823 173.823 174.678 -0.855 RESID 12 (G): CA 44.951 44.951 45.203 -0.252 RESID 12 (G): H 8.614 8.614 8.418 0.196 RESID 13 (R): N 125.500 125.500 123.483 2.017 RESID 13 (R): HA 3.852 3.852 4.035 -0.183 RESID 13 (R): C 177.793 177.793 178.194 -0.401 RESID 13 (R): CA 59.204 59.204 58.861 0.343 RESID 13 (R): CB 29.767 29.767 30.433 -0.666 RESID 13 (R): H 8.774 8.774 8.838 -0.064 RESID 14 (E): N 119.254 119.254 118.082 1.172 RESID 14 (E): HA 4.082 4.082 4.353 -0.271 RESID 14 (E): C 179.794 179.794 178.809 0.985 RESID 14 (E): CA 60.362 60.362 59.554 0.808 RESID 14 (E): CB 28.959 28.959 28.563 0.396 RESID 14 (E): H 8.888 8.888 8.860 0.028 RESID 15 (T): N 117.699 117.699 116.860 0.839 RESID 15 (T): HA 3.784 3.784 4.087 -0.303 RESID 15 (T): C 175.457 175.457 176.387 -0.930 RESID 15 (T): CA 66.498 66.498 66.627 -0.129 RESID 15 (T): CB 67.813 67.813 68.323 -0.510 RESID 15 (T): H 7.958 7.958 8.164 -0.206 RESID 16 (Y): N 122.365 122.365 122.558 -0.193 RESID 16 (Y): HA 3.742 3.742 4.110 -0.368 RESID 16 (Y): C 175.895 175.895 177.523 -1.628 RESID 16 (Y): CA 63.096 63.096 61.298 1.798 RESID 16 (Y): CB 39.224 39.224 38.457 0.767 RESID 16 (Y): H 8.042 8.042 8.571 -0.529 RESID 17 (E): N 116.940 116.940 119.133 -2.193 RESID 17 (E): HA 3.827 3.827 3.882 -0.055 RESID 17 (E): C 179.448 179.448 178.911 0.537 RESID 17 (E): CA 59.879 59.879 59.575 0.304 RESID 17 (E): CB 29.245 29.245 29.541 -0.296 RESID 17 (E): H 8.713 8.713 7.920 0.793 RESID 18 (M): N 118.965 118.965 120.015 -1.050 RESID 18 (M): HA 4.291 4.291 4.076 0.215 RESID 18 (M): C 178.050 178.050 178.262 -0.212 RESID 18 (M): CA 58.815 58.815 59.344 -0.530 RESID 18 (M): CB 32.736 32.736 32.775 -0.039 RESID 18 (M): H 7.505 7.505 8.507 -1.002 RESID 19 (L): N 117.499 117.499 119.093 -1.594 RESID 19 (L): HA 3.823 3.823 4.074 -0.251 RESID 19 (L): C 178.443 178.443 179.088 -0.645 RESID 19 (L): CA 57.561 57.561 57.984 -0.423 RESID 19 (L): CB 41.755 41.755 41.255 0.500 RESID 19 (L): H 8.151 8.151 7.718 0.433 RESID 20 (L): N 120.873 120.873 121.402 -0.529 RESID 20 (L): HA 3.764 3.764 3.834 -0.070 RESID 20 (L): C 178.475 178.475 178.338 0.137 RESID 20 (L): CA 58.702 58.702 58.679 0.023 RESID 20 (L): CB 41.865 41.865 41.749 0.116 RESID 20 (L): H 8.649 8.649 8.357 0.292 RESID 21 (E): N 118.433 118.433 119.738 -1.305 RESID 21 (E): HA 4.061 4.061 4.004 0.057 RESID 21 (E): C 179.572 179.572 179.376 0.196 RESID 21 (E): CA 59.700 59.700 59.469 0.231 RESID 21 (E): CB 29.294 29.294 29.657 -0.363 RESID 21 (E): H 7.379 7.379 8.344 -0.965 RESID 22 (I): N 116.978 116.978 119.387 -2.409 RESID 22 (I): HA 3.715 3.715 3.826 -0.111 RESID 22 (I): C 177.909 177.909 178.223 -0.314 RESID 22 (I): CA 64.520 64.520 64.930 -0.410 RESID 22 (I): CB 37.912 37.912 38.243 -0.331 RESID 22 (I): H 7.649 7.649 8.017 -0.368 RESID 23 (K): N 122.631 122.631 119.430 3.201 RESID 23 (K): HA 3.708 3.708 3.996 -0.288 RESID 23 (K): C 177.322 177.322 178.447 -1.125 RESID 23 (K): CA 60.543 60.543 59.018 1.525 RESID 23 (K): CB 32.495 32.495 31.531 0.964 RESID 23 (K): H 9.094 9.094 8.168 0.926 RESID 24 (E): N 117.756 117.756 120.455 -2.699 RESID 24 (E): HA 4.241 4.241 4.006 0.235 RESID 24 (E): C 177.755 177.755 178.793 -1.038 RESID 24 (E): CA 59.767 59.767 59.716 0.051 RESID 24 (E): CB 29.767 29.767 29.631 0.136 RESID 24 (E): H 8.320 8.320 8.716 -0.396 RESID 25 (S): N 114.010 114.010 115.859 -1.849 RESID 25 (S): HA 4.174 4.174 4.116 0.058 RESID 25 (S): C 175.840 175.840 176.932 -1.092 RESID 25 (S): CA 62.272 62.272 61.896 0.376 RESID 25 (S): CB 63.277 63.277 62.740 0.537 RESID 25 (S): H 7.425 7.425 8.296 -0.871 RESID 26 (L): N 122.202 122.202 123.686 -1.484 RESID 26 (L): HA 4.045 4.045 4.042 0.003 RESID 26 (L): C 180.418 180.418 178.132 2.286 RESID 26 (L): CA 57.999 57.999 57.606 0.393 RESID 26 (L): CB 42.710 42.710 41.832 0.878 RESID 26 (L): H 7.625 7.625 7.799 -0.174 RESID 27 (E): N 118.591 118.591 120.114 -1.523 RESID 27 (E): HA 4.079 4.079 3.957 0.122 RESID 27 (E): C 180.128 180.128 179.330 0.798 RESID 27 (E): CA 59.636 59.636 59.782 -0.146 RESID 27 (E): CB 29.557 29.557 29.724 -0.167 RESID 27 (E): H 8.593 8.593 8.317 0.276 RESID 28 (L): N 119.793 119.793 119.684 0.109 RESID 28 (L): HA 3.967 3.967 4.087 -0.120 RESID 28 (L): C 178.567 178.567 179.247 -0.680 RESID 28 (L): CA 57.289 57.289 58.107 -0.818 RESID 28 (L): CB 41.847 41.847 41.267 0.580 RESID 28 (L): H 8.468 8.468 8.461 0.007 RESID 29 (M): N 115.804 115.804 118.765 -2.961 RESID 29 (M): HA 3.928 3.928 4.036 -0.108 RESID 29 (M): C 177.907 177.907 178.010 -0.103 RESID 29 (M): CA 58.463 58.463 58.395 0.068 RESID 29 (M): CB 33.047 33.047 32.171 0.876 RESID 29 (M): H 7.279 7.279 7.715 -0.436 RESID 30 (Q): N 114.048 114.048 116.401 -2.353 RESID 30 (Q): HA 4.120 4.120 4.113 0.007 RESID 30 (Q): C 176.520 176.520 177.380 -0.860 RESID 30 (Q): CA 56.935 56.935 57.727 -0.792 RESID 30 (Q): CB 28.342 28.342 29.117 -0.775 RESID 30 (Q): H 7.138 7.138 8.118 -0.980 RESID 31 (Y): N 117.000 117.000 118.401 -1.401 RESID 31 (Y): HA 4.483 4.483 4.531 -0.048 RESID 31 (Y): C 176.095 176.095 175.059 1.036 RESID 31 (Y): CA 58.425 58.425 58.465 -0.040 RESID 31 (Y): CB 38.492 38.492 40.561 -2.069 RESID 31 (Y): H 7.764 7.764 7.484 0.280 RESID 32 (L): N 120.517 120.517 121.985 -1.468 RESID 32 (L): HA 2.906 2.906 4.969 -2.063 RESID 32 (L): C 174.141 174.141 174.809 -0.668 RESID 32 (L): CA 52.337 52.337 50.419 1.918 RESID 32 (L): CB 42.269 42.269 43.877 -1.608 RESID 32 (L): H 7.368 7.368 8.017 -0.649 RESID 34 (Q): HA 4.547 4.547 3.935 0.612 RESID 34 (Q): CB 32.286 32.286 28.480 3.806 RESID 35 (H): N 124.090 124.090 123.720 0.370 RESID 35 (H): HA 4.472 4.472 4.233 0.239 RESID 35 (H): C 177.836 177.836 177.713 0.123 RESID 35 (H): CA 59.366 59.366 58.919 0.447 RESID 35 (H): CB 29.512 29.512 29.946 -0.434 RESID 35 (H): H 8.869 8.869 8.529 0.340 RESID 36 (T): N 119.182 119.182 116.678 2.504 RESID 36 (T): HA 3.946 3.946 4.105 -0.159 RESID 36 (T): C 176.029 176.029 176.254 -0.225 RESID 36 (T): CA 66.606 66.606 67.145 -0.539 RESID 36 (T): CB 68.598 68.598 68.905 -0.307 RESID 36 (T): H 7.138 7.138 8.878 -1.740 RESID 37 (I): N 122.903 122.903 121.877 1.026 RESID 37 (I): HA 3.562 3.562 3.707 -0.145 RESID 37 (I): C 177.685 177.685 177.882 -0.197 RESID 37 (I): CA 65.667 65.667 64.849 0.818 RESID 37 (I): CB 38.204 38.204 37.578 0.626 RESID 37 (I): H 7.193 7.193 7.620 -0.427 RESID 38 (E): N 118.719 118.719 120.661 -1.942 RESID 38 (E): HA 4.049 4.049 4.004 0.045 RESID 38 (E): C 179.575 179.575 179.029 0.546 RESID 38 (E): CA 59.745 59.745 60.532 -0.787 RESID 38 (E): CB 29.441 29.441 29.527 -0.086 RESID 38 (E): H 8.578 8.578 8.300 0.278 RESID 39 (T): N 116.297 116.297 116.816 -0.519 RESID 39 (T): HA 3.936 3.936 4.023 -0.087 RESID 39 (T): C 176.203 176.203 176.434 -0.231 RESID 39 (T): CA 66.989 66.989 67.114 -0.125 RESID 39 (T): CB 68.845 68.845 69.000 -0.155 RESID 39 (T): H 8.124 8.124 7.688 0.436 RESID 40 (Y): N 123.453 123.453 123.132 0.321 RESID 40 (Y): HA 4.223 4.223 4.056 0.167 RESID 40 (Y): C 178.058 178.058 177.420 0.638 RESID 40 (Y): CA 61.902 61.902 62.196 -0.294 RESID 40 (Y): CB 38.583 38.583 38.559 0.024 RESID 40 (Y): H 7.730 7.730 8.743 -1.013 RESID 41 (R): N 119.944 119.944 118.518 1.426 RESID 41 (R): HA 3.802 3.802 3.923 -0.121 RESID 41 (R): C 179.552 179.552 178.246 1.306 RESID 41 (R): CA 60.487 60.487 59.607 0.880 RESID 41 (R): CB 30.078 30.078 30.172 -0.094 RESID 41 (R): H 8.635 8.635 8.399 0.236 RESID 42 (Q): N 119.455 119.455 119.198 0.257 RESID 42 (Q): HA 4.083 4.083 3.935 0.148 RESID 42 (Q): C 178.700 178.700 178.114 0.586 RESID 42 (Q): CA 58.828 58.828 59.195 -0.367 RESID 42 (Q): CB 28.352 28.352 28.531 -0.179 RESID 42 (Q): H 8.225 8.225 7.906 0.319 RESID 43 (Q): N 118.905 118.905 119.221 -0.316 RESID 43 (Q): HA 4.088 4.088 3.923 0.165 RESID 43 (Q): C 178.664 178.664 178.227 0.437 RESID 43 (Q): CA 58.347 58.347 59.037 -0.690 RESID 43 (Q): CB 28.179 28.179 28.556 -0.377 RESID 43 (Q): H 7.894 7.894 8.502 -0.608 RESID 44 (Q): N 117.762 117.762 119.922 -2.160 RESID 44 (Q): HA 3.947 3.947 3.911 0.036 RESID 44 (Q): C 178.320 178.320 178.568 -0.248 RESID 44 (Q): CA 57.285 57.285 58.972 -1.687 RESID 44 (Q): CB 28.161 28.161 28.127 0.034 RESID 44 (Q): H 8.034 8.034 8.009 0.025 RESID 45 (Q): N 119.382 119.382 119.341 0.041 RESID 45 (Q): HA 4.191 4.191 3.865 0.326 RESID 45 (Q): C 177.742 177.742 178.494 -0.752 RESID 45 (Q): CA 58.171 58.171 59.098 -0.927 RESID 45 (Q): CB 28.493 28.493 28.630 -0.137 RESID 45 (Q): H 7.997 7.997 8.114 -0.117 RESID 46 (Q): N 118.664 118.664 118.632 0.032 RESID 46 (Q): HA 4.196 4.196 4.029 0.167 RESID 46 (Q): C 177.540 177.540 178.569 -1.029 RESID 46 (Q): CA 57.685 57.685 58.812 -1.127 RESID 46 (Q): CB 28.743 28.743 28.644 0.099 RESID 46 (Q): H 7.870 7.870 7.822 0.048 RESID 47 (Q): N 118.622 118.622 117.025 1.597 RESID 47 (Q): C 177.073 177.073 178.357 -1.284 RESID 47 (Q): CA 57.328 57.328 58.208 -0.880 RESID 47 (Q): CB 28.925 28.925 29.073 -0.148 RESID 47 (Q): H 8.043 8.043 8.329 -0.286 RESID 48 (H): HA 4.573 4.573 4.085 0.488 RESID 48 (H): C 176.277 176.277 177.428 -1.151 RESID 48 (H): CA 57.913 57.913 59.759 -1.846 RESID 48 (H): CB 30.219 30.219 29.262 0.957 RESID 49 (Q): N 119.554 119.554 118.709 0.845 RESID 49 (Q): HA 4.215 4.215 4.000 0.215 RESID 49 (Q): C 176.896 176.896 177.060 -0.164 RESID 49 (Q): CA 57.545 57.545 58.904 -1.359 RESID 49 (Q): CB 28.874 28.874 28.722 0.152 RESID 49 (Q): H 8.117 8.117 7.793 0.324 RESID 50 (H): N 118.665 118.665 114.370 4.295 RESID 50 (H): HA 4.548 4.548 4.609 -0.061 RESID 50 (H): C 176.265 176.265 177.875 -1.610 RESID 50 (H): CA 57.300 57.300 57.402 -0.102 RESID 50 (H): CB 30.189 30.189 29.948 0.241 RESID 50 (H): H 8.138 8.138 7.675 0.463 RESID 51 (L): N 121.208 121.208 121.526 -0.318 RESID 51 (L): HA 4.170 4.170 3.970 0.200 RESID 51 (L): C 177.627 177.627 177.693 -0.066 RESID 51 (L): CA 56.203 56.203 57.490 -1.287 RESID 51 (L): CB 42.144 42.144 41.810 0.334 RESID 51 (L): H 7.809 7.809 7.614 0.195 RESID 52 (L): N 120.700 120.700 115.657 5.043 RESID 52 (L): HA 4.178 4.178 4.310 -0.132 RESID 52 (L): C 177.799 177.799 176.495 1.304 RESID 52 (L): CA 55.993 55.993 53.964 2.029 RESID 52 (L): CB 42.118 42.118 41.927 0.191 RESID 52 (L): H 7.924 7.924 7.640 0.284 RESID 53 (Q): N 119.631 119.631 119.031 0.600 RESID 53 (Q): HA 4.215 4.215 3.995 0.220 RESID 53 (Q): C 176.327 176.327 175.453 0.874 RESID 53 (Q): CA 56.492 56.492 57.844 -1.352 RESID 53 (Q): CB 29.202 29.202 28.385 0.817 RESID 53 (Q): H 7.986 7.986 7.741 0.245 RESID 54 (K): N 121.278 121.278 120.375 0.903 RESID 54 (K): HA 4.227 4.227 4.517 -0.290 RESID 54 (K): C 176.812 176.812 175.950 0.862 RESID 54 (K): CA 56.680 56.680 56.315 0.365 RESID 54 (K): CB 32.898 32.898 31.813 1.085 RESID 54 (K): H 8.053 8.053 8.403 -0.350 RESID 55 (Q): N 120.539 120.539 118.279 2.260 RESID 55 (Q): HA 4.322 4.322 4.484 -0.162 RESID 55 (Q): C 176.291 176.291 175.486 0.805 RESID 55 (Q): CA 56.199 56.199 55.700 0.499 RESID 55 (Q): CB 29.392 29.392 29.637 -0.245 RESID 55 (Q): H 8.249 8.249 8.123 0.126 RESID 56 (T): N 114.334 114.334 115.016 -0.682 RESID 56 (T): HA 4.347 4.347 4.531 -0.184 RESID 56 (T): C 174.526 174.526 174.073 0.453 RESID 56 (T): CA 62.075 62.075 61.750 0.325 RESID 56 (T): CB 69.852 69.852 70.715 -0.863 RESID 56 (T): H 8.063 8.063 7.953 0.110 RESID 57 (S): N 117.856 117.856 123.370 -5.514 RESID 57 (S): HA 4.502 4.502 4.667 -0.165 RESID 57 (S): C 174.275 174.275 174.922 -0.647 RESID 57 (S): CA 58.405 58.405 57.807 0.598 RESID 57 (S): CB 63.949 63.949 62.580 1.369 RESID 57 (S): H 8.163 8.163 8.554 -0.391 RESID 58 (I): N 122.144 122.144 121.472 0.672 RESID 58 (I): HA 4.194 4.194 4.119 0.075 RESID 58 (I): C 176.006 176.006 176.507 -0.501 RESID 58 (I): CA 61.275 61.275 61.446 -0.171 RESID 58 (I): CB 38.820 38.820 38.359 0.460 RESID 58 (I): H 8.049 8.049 7.886 0.163 RESID 59 (Q): N 124.842 124.842 123.483 1.359 RESID 59 (Q): HA 4.416 4.416 4.349 0.067 RESID 59 (Q): C 174.974 174.974 175.109 -0.135 RESID 59 (Q): CA 55.845 55.845 56.584 -0.739 RESID 59 (Q): CB 29.748 29.748 29.395 0.353 RESID 59 (Q): H 8.327 8.327 8.526 -0.199 N HA C CA CB H RESID 3 (D): 1.428 0.065 -0.203 0.190 0.441 0.254 RESID 4 (E): 0.430 -0.134 -0.570 1.050 0.795 0.031 RESID 5 (L): -4.300 0.356 -0.365 -0.214 1.075 -0.449 RESID 6 (L): 1.347 0.037 -1.309 -0.537 2.468 0.821 RESID 7 (Y): -3.219 0.424 0.354 -0.183 1.280 0.234 RESID 8 (L): -0.288 0.251 -0.595 0.190 2.787 0.921 RESID 9 (P): ----- -0.256 0.804 -0.898 -0.090 ----- RESID 10 (V): 0.641 -0.170 -1.306 0.304 0.198 1.013 RESID 11 (R): 2.860 -0.089 0.907 -0.364 0.099 0.415 RESID 12 (G): 3.769 ----- -0.855 -0.252 ----- 0.196 RESID 13 (R): 2.017 -0.183 -0.401 0.343 -0.666 -0.064 RESID 14 (E): 1.172 -0.271 0.985 0.808 0.396 0.028 RESID 15 (T): 0.839 -0.303 -0.930 -0.129 -0.510 -0.206 RESID 16 (Y): -0.193 -0.368 -1.628 1.798 0.767 -0.529 RESID 17 (E): -2.193 -0.055 0.537 0.304 -0.296 0.793 RESID 18 (M): -1.050 0.215 -0.212 -0.530 -0.039 -1.002 RESID 19 (L): -1.594 -0.251 -0.645 -0.423 0.500 0.433 RESID 20 (L): -0.529 -0.070 0.137 0.023 0.116 0.292 RESID 21 (E): -1.305 0.057 0.196 0.231 -0.363 -0.965 RESID 22 (I): -2.409 -0.111 -0.314 -0.410 -0.331 -0.368 RESID 23 (K): 3.201 -0.288 -1.125 1.525 0.964 0.926 RESID 24 (E): -2.699 0.235 -1.038 0.051 0.136 -0.396 RESID 25 (S): -1.849 0.058 -1.092 0.376 0.537 -0.871 RESID 26 (L): -1.484 0.003 2.286 0.393 0.878 -0.174 RESID 27 (E): -1.523 0.122 0.798 -0.146 -0.167 0.276 RESID 28 (L): 0.109 -0.120 -0.680 -0.818 0.580 0.007 RESID 29 (M): -2.961 -0.108 -0.103 0.068 0.876 -0.436 RESID 30 (Q): -2.353 0.007 -0.860 -0.792 -0.775 -0.980 RESID 31 (Y): -1.401 -0.048 1.036 -0.040 -2.069 0.280 RESID 32 (L): -1.468 -2.063 -0.668 1.918 -1.608 -0.649 RESID 34 (Q): ----- 0.612 ----- ----- 3.806 ----- RESID 35 (H): 0.370 0.239 0.123 0.447 -0.434 0.340 RESID 36 (T): 2.504 -0.159 -0.225 -0.539 -0.307 -1.740 RESID 37 (I): 1.026 -0.145 -0.197 0.818 0.626 -0.427 RESID 38 (E): -1.942 0.045 0.546 -0.787 -0.086 0.278 RESID 39 (T): -0.519 -0.087 -0.231 -0.125 -0.155 0.436 RESID 40 (Y): 0.321 0.167 0.638 -0.294 0.024 -1.013 RESID 41 (R): 1.426 -0.121 1.306 0.880 -0.094 0.236 RESID 42 (Q): 0.257 0.148 0.586 -0.367 -0.179 0.319 RESID 43 (Q): -0.316 0.165 0.437 -0.690 -0.377 -0.608 RESID 44 (Q): -2.160 0.036 -0.248 -1.687 0.034 0.025 RESID 45 (Q): 0.041 0.326 -0.752 -0.927 -0.137 -0.117 RESID 46 (Q): 0.032 0.167 -1.029 -1.127 0.099 0.048 RESID 47 (Q): 1.597 ----- -1.284 -0.880 -0.148 -0.286 RESID 48 (H): ----- 0.488 -1.151 -1.846 0.957 ----- RESID 49 (Q): 0.845 0.215 -0.164 -1.359 0.152 0.324 RESID 50 (H): 4.295 -0.061 -1.610 -0.102 0.241 0.463 RESID 51 (L): -0.318 0.200 -0.066 -1.287 0.334 0.195 RESID 52 (L): 5.043 -0.132 1.304 2.029 0.191 0.284 RESID 53 (Q): 0.600 0.220 0.874 -1.352 0.817 0.245 RESID 54 (K): 0.903 -0.290 0.862 0.365 1.085 -0.350 RESID 55 (Q): 2.260 -0.162 0.805 0.499 -0.245 0.126 RESID 56 (T): -0.682 -0.184 0.453 0.325 -0.863 0.110 RESID 57 (S): -5.514 -0.165 -0.647 0.598 1.369 -0.391 RESID 58 (I): 0.672 0.075 -0.501 -0.171 0.460 0.163 RESID 59 (Q): 1.359 0.067 -0.135 -0.739 0.353 -0.199 DATA CS_STAT_INFO N RMS: 2.094 ppm Count: 54 Average Difference: 0.111 +/- 2.110 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 57 Average Difference: 0.020 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 56 Average Difference: 0.130 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 56 Average Difference: 0.089 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 56 Average Difference: -0.294 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 54 Average Difference: 0.032 +/- 0.549 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 122.447 -1.171 RESID 2 (D): HA 4.683 4.683 4.702 -0.019 RESID 2 (D): C 175.828 175.828 176.344 -0.516 RESID 2 (D): CA 54.685 54.685 54.091 0.594 RESID 2 (D): CB 40.974 40.974 41.266 -0.292 RESID 2 (D): H 8.555 8.555 8.624 -0.069 RESID 3 (D): N 119.296 119.296 120.463 -1.167 RESID 3 (D): HA 4.580 4.580 4.547 0.033 RESID 3 (D): C 175.884 175.884 175.624 0.260 RESID 3 (D): CA 54.119 54.119 54.576 -0.457 RESID 3 (D): CB 41.305 41.305 40.888 0.417 RESID 3 (D): H 8.004 8.004 7.908 0.096 RESID 4 (E): N 120.922 120.922 120.048 0.874 RESID 4 (E): HA 4.135 4.135 4.106 0.029 RESID 4 (E): C 174.979 174.979 176.495 -1.516 RESID 4 (E): CA 56.871 56.871 56.683 0.188 RESID 4 (E): CB 30.780 30.780 29.418 1.362 RESID 4 (E): H 7.945 7.945 7.942 0.003 RESID 5 (L): N 124.551 124.551 128.111 -3.560 RESID 5 (L): HA 4.539 4.539 4.085 0.454 RESID 5 (L): C 175.305 175.305 175.983 -0.678 RESID 5 (L): CA 54.871 54.871 55.154 -0.283 RESID 5 (L): CB 42.841 42.841 41.534 1.307 RESID 5 (L): H 8.042 8.042 8.326 -0.284 RESID 6 (L): N 127.945 127.945 126.542 1.403 RESID 6 (L): HA 4.512 4.512 4.515 -0.003 RESID 6 (L): C 174.919 174.919 176.513 -1.594 RESID 6 (L): CA 53.517 53.517 54.383 -0.866 RESID 6 (L): CB 45.589 45.589 42.791 2.798 RESID 6 (L): H 8.799 8.799 7.966 0.833 RESID 7 (Y): N 117.176 117.176 121.388 -4.212 RESID 7 (Y): HA 5.157 5.157 4.759 0.398 RESID 7 (Y): C 175.335 175.335 175.384 -0.049 RESID 7 (Y): CA 57.432 57.432 57.507 -0.075 RESID 7 (Y): CB 40.944 40.944 40.896 0.048 RESID 7 (Y): H 8.583 8.583 8.352 0.231 RESID 8 (L): N 128.094 128.094 126.946 1.148 RESID 8 (L): HA 5.152 5.152 4.878 0.274 RESID 8 (L): C 173.946 173.946 174.473 -0.527 RESID 8 (L): CA 51.618 51.618 52.607 -0.989 RESID 8 (L): CB 45.412 45.412 43.839 1.573 RESID 8 (L): H 9.308 9.308 8.533 0.775 RESID 9 (P): HA 4.527 4.527 4.726 -0.199 RESID 9 (P): C 176.758 176.758 175.853 0.905 RESID 9 (P): CA 62.090 62.090 62.836 -0.746 RESID 9 (P): CB 31.873 31.873 31.515 0.358 RESID 10 (V): N 124.047 124.047 123.527 0.520 RESID 10 (V): HA 4.209 4.209 4.418 -0.209 RESID 10 (V): C 173.446 173.446 174.968 -1.522 RESID 10 (V): CA 61.618 61.618 61.560 0.058 RESID 10 (V): CB 35.669 35.669 34.926 0.743 RESID 10 (V): H 9.193 9.193 8.183 1.010 RESID 11 (R): N 127.433 127.433 125.176 2.257 RESID 11 (R): HA 4.699 4.699 4.694 0.005 RESID 11 (R): C 176.092 176.092 174.885 1.207 RESID 11 (R): CA 55.367 55.367 55.489 -0.122 RESID 11 (R): CB 30.605 30.605 30.298 0.307 RESID 11 (R): H 9.053 9.053 8.614 0.439 RESID 12 (G): N 115.279 115.279 111.476 3.803 RESID 12 (G): C 173.823 173.823 174.636 -0.813 RESID 12 (G): CA 44.951 44.951 45.236 -0.285 RESID 12 (G): H 8.614 8.614 8.345 0.269 RESID 13 (R): N 125.500 125.500 123.897 1.603 RESID 13 (R): HA 3.852 3.852 4.158 -0.306 RESID 13 (R): C 177.793 177.793 178.215 -0.422 RESID 13 (R): CA 59.204 59.204 58.727 0.477 RESID 13 (R): CB 29.767 29.767 30.352 -0.585 RESID 13 (R): H 8.774 8.774 8.767 0.007 RESID 14 (E): N 119.254 119.254 118.385 0.869 RESID 14 (E): HA 4.082 4.082 4.199 -0.117 RESID 14 (E): C 179.794 179.794 178.386 1.408 RESID 14 (E): CA 60.362 60.362 59.860 0.502 RESID 14 (E): CB 28.959 28.959 29.150 -0.191 RESID 14 (E): H 8.888 8.888 8.870 0.018 RESID 15 (T): N 117.699 117.699 115.591 2.108 RESID 15 (T): HA 3.784 3.784 4.042 -0.258 RESID 15 (T): C 175.457 175.457 176.335 -0.878 RESID 15 (T): CA 66.498 66.498 66.545 -0.047 RESID 15 (T): CB 67.813 67.813 68.224 -0.411 RESID 15 (T): H 7.958 7.958 8.242 -0.284 RESID 16 (Y): N 122.365 122.365 122.432 -0.067 RESID 16 (Y): HA 3.742 3.742 4.017 -0.275 RESID 16 (Y): C 175.895 175.895 177.521 -1.626 RESID 16 (Y): CA 63.096 63.096 61.372 1.724 RESID 16 (Y): CB 39.224 39.224 38.761 0.463 RESID 16 (Y): H 8.042 8.042 8.464 -0.422 RESID 17 (E): N 116.940 116.940 119.119 -2.179 RESID 17 (E): HA 3.827 3.827 3.666 0.161 RESID 17 (E): C 179.448 179.448 178.973 0.475 RESID 17 (E): CA 59.879 59.879 59.320 0.559 RESID 17 (E): CB 29.245 29.245 29.392 -0.147 RESID 17 (E): H 8.713 8.713 7.833 0.880 RESID 18 (M): N 118.965 118.965 120.109 -1.144 RESID 18 (M): HA 4.291 4.291 4.176 0.115 RESID 18 (M): C 178.050 178.050 178.042 0.008 RESID 18 (M): CA 58.815 58.815 58.787 0.028 RESID 18 (M): CB 32.736 32.736 32.912 -0.176 RESID 18 (M): H 7.505 7.505 8.083 -0.578 RESID 19 (L): N 117.499 117.499 120.945 -3.446 RESID 19 (L): HA 3.823 3.823 3.968 -0.145 RESID 19 (L): C 178.443 178.443 178.732 -0.289 RESID 19 (L): CA 57.561 57.561 58.151 -0.590 RESID 19 (L): CB 41.755 41.755 41.951 -0.196 RESID 19 (L): H 8.151 8.151 8.546 -0.395 RESID 20 (L): N 120.873 120.873 119.128 1.745 RESID 20 (L): HA 3.764 3.764 3.768 -0.004 RESID 20 (L): C 178.475 178.475 178.201 0.274 RESID 20 (L): CA 58.702 58.702 58.067 0.635 RESID 20 (L): CB 41.865 41.865 41.238 0.627 RESID 20 (L): H 8.649 8.649 8.399 0.250 RESID 21 (E): N 118.433 118.433 119.779 -1.346 RESID 21 (E): HA 4.061 4.061 3.923 0.138 RESID 21 (E): C 179.572 179.572 179.056 0.516 RESID 21 (E): CA 59.700 59.700 59.510 0.190 RESID 21 (E): CB 29.294 29.294 29.582 -0.288 RESID 21 (E): H 7.379 7.379 7.663 -0.284 RESID 22 (I): N 116.978 116.978 120.090 -3.112 RESID 22 (I): HA 3.715 3.715 3.634 0.081 RESID 22 (I): C 177.909 177.909 178.077 -0.168 RESID 22 (I): CA 64.520 64.520 65.168 -0.648 RESID 22 (I): CB 37.912 37.912 37.739 0.173 RESID 22 (I): H 7.649 7.649 8.330 -0.681 RESID 23 (K): N 122.631 122.631 120.247 2.384 RESID 23 (K): HA 3.708 3.708 3.946 -0.238 RESID 23 (K): C 177.322 177.322 178.387 -1.065 RESID 23 (K): CA 60.543 60.543 59.531 1.012 RESID 23 (K): CB 32.495 32.495 32.036 0.459 RESID 23 (K): H 9.094 9.094 8.069 1.025 RESID 24 (E): N 117.756 117.756 119.811 -2.055 RESID 24 (E): HA 4.241 4.241 3.943 0.298 RESID 24 (E): C 177.755 177.755 178.775 -1.020 RESID 24 (E): CA 59.767 59.767 59.860 -0.093 RESID 24 (E): CB 29.767 29.767 29.495 0.272 RESID 24 (E): H 8.320 8.320 8.481 -0.161 RESID 25 (S): N 114.010 114.010 115.550 -1.540 RESID 25 (S): HA 4.174 4.174 4.150 0.024 RESID 25 (S): C 175.840 175.840 176.777 -0.937 RESID 25 (S): CA 62.272 62.272 61.853 0.419 RESID 25 (S): CB 63.277 63.277 63.042 0.235 RESID 25 (S): H 7.425 7.425 8.271 -0.846 RESID 26 (L): N 122.202 122.202 122.849 -0.647 RESID 26 (L): HA 4.045 4.045 3.996 0.049 RESID 26 (L): C 180.418 180.418 178.563 1.855 RESID 26 (L): CA 57.999 57.999 57.995 0.004 RESID 26 (L): CB 42.710 42.710 41.981 0.729 RESID 26 (L): H 7.625 7.625 7.734 -0.109 RESID 27 (E): N 118.591 118.591 119.359 -0.768 RESID 27 (E): HA 4.079 4.079 4.003 0.076 RESID 27 (E): C 180.128 180.128 179.538 0.590 RESID 27 (E): CA 59.636 59.636 59.681 -0.045 RESID 27 (E): CB 29.557 29.557 29.664 -0.107 RESID 27 (E): H 8.593 8.593 8.344 0.249 RESID 28 (L): N 119.793 119.793 120.769 -0.976 RESID 28 (L): HA 3.967 3.967 4.125 -0.158 RESID 28 (L): C 178.567 178.567 179.369 -0.802 RESID 28 (L): CA 57.289 57.289 57.626 -0.337 RESID 28 (L): CB 41.847 41.847 41.246 0.601 RESID 28 (L): H 8.468 8.468 8.613 -0.145 RESID 29 (M): N 115.804 115.804 118.484 -2.680 RESID 29 (M): HA 3.928 3.928 4.009 -0.081 RESID 29 (M): C 177.907 177.907 177.206 0.701 RESID 29 (M): CA 58.463 58.463 58.783 -0.320 RESID 29 (M): CB 33.047 33.047 32.342 0.705 RESID 29 (M): H 7.279 7.279 8.411 -1.132 RESID 30 (Q): N 114.048 114.048 114.023 0.025 RESID 30 (Q): HA 4.120 4.120 4.216 -0.096 RESID 30 (Q): C 176.520 176.520 176.880 -0.360 RESID 30 (Q): CA 56.935 56.935 57.261 -0.326 RESID 30 (Q): CB 28.342 28.342 29.105 -0.763 RESID 30 (Q): H 7.138 7.138 7.712 -0.574 RESID 31 (Y): N 117.000 117.000 120.817 -3.817 RESID 31 (Y): HA 4.483 4.483 4.381 0.102 RESID 31 (Y): C 176.095 176.095 175.978 0.117 RESID 31 (Y): CA 58.425 58.425 60.184 -1.759 RESID 31 (Y): CB 38.492 38.492 40.236 -1.744 RESID 31 (Y): H 7.764 7.764 7.597 0.167 RESID 32 (L): N 120.517 120.517 119.438 1.079 RESID 32 (L): HA 2.906 2.906 4.668 -1.762 RESID 32 (L): C 174.141 174.141 175.062 -0.921 RESID 32 (L): CA 52.337 52.337 52.832 -0.495 RESID 32 (L): CB 42.269 42.269 41.607 0.662 RESID 32 (L): H 7.368 7.368 7.987 -0.619 RESID 34 (Q): HA 4.547 4.547 4.028 0.519 RESID 34 (Q): CB 32.286 32.286 27.529 4.758 RESID 35 (H): N 124.090 124.090 118.768 5.322 RESID 35 (H): HA 4.472 4.472 4.268 0.204 RESID 35 (H): C 177.836 177.836 177.614 0.222 RESID 35 (H): CA 59.366 59.366 59.397 -0.031 RESID 35 (H): CB 29.512 29.512 29.057 0.455 RESID 35 (H): H 8.869 8.869 7.371 1.498 RESID 36 (T): N 119.182 119.182 114.779 4.403 RESID 36 (T): HA 3.946 3.946 4.139 -0.193 RESID 36 (T): C 176.029 176.029 176.480 -0.451 RESID 36 (T): CA 66.606 66.606 66.459 0.147 RESID 36 (T): CB 68.598 68.598 68.330 0.268 RESID 36 (T): H 7.138 7.138 8.467 -1.329 RESID 37 (I): N 122.903 122.903 121.844 1.059 RESID 37 (I): HA 3.562 3.562 3.810 -0.248 RESID 37 (I): C 177.685 177.685 177.646 0.039 RESID 37 (I): CA 65.667 65.667 65.260 0.407 RESID 37 (I): CB 38.204 38.204 37.668 0.536 RESID 37 (I): H 7.193 7.193 7.768 -0.575 RESID 38 (E): N 118.719 118.719 120.681 -1.962 RESID 38 (E): HA 4.049 4.049 3.892 0.157 RESID 38 (E): C 179.575 179.575 178.895 0.680 RESID 38 (E): CA 59.745 59.745 60.272 -0.527 RESID 38 (E): CB 29.441 29.441 29.744 -0.302 RESID 38 (E): H 8.578 8.578 8.847 -0.269 RESID 39 (T): N 116.297 116.297 116.689 -0.392 RESID 39 (T): HA 3.936 3.936 4.034 -0.098 RESID 39 (T): C 176.203 176.203 176.437 -0.234 RESID 39 (T): CA 66.989 66.989 67.132 -0.143 RESID 39 (T): CB 68.845 68.845 68.665 0.180 RESID 39 (T): H 8.124 8.124 7.799 0.325 RESID 40 (Y): N 123.453 123.453 122.831 0.622 RESID 40 (Y): HA 4.223 4.223 4.094 0.129 RESID 40 (Y): C 178.058 178.058 177.337 0.721 RESID 40 (Y): CA 61.902 61.902 61.619 0.283 RESID 40 (Y): CB 38.583 38.583 38.468 0.115 RESID 40 (Y): H 7.730 7.730 8.605 -0.875 RESID 41 (R): N 119.944 119.944 119.089 0.855 RESID 41 (R): HA 3.802 3.802 3.822 -0.020 RESID 41 (R): C 179.552 179.552 178.758 0.794 RESID 41 (R): CA 60.487 60.487 58.745 1.742 RESID 41 (R): CB 30.078 30.078 30.279 -0.201 RESID 41 (R): H 8.635 8.635 8.419 0.216 RESID 42 (Q): N 119.455 119.455 119.914 -0.459 RESID 42 (Q): HA 4.083 4.083 4.010 0.073 RESID 42 (Q): C 178.700 178.700 178.209 0.491 RESID 42 (Q): CA 58.828 58.828 59.087 -0.258 RESID 42 (Q): CB 28.352 28.352 28.631 -0.279 RESID 42 (Q): H 8.225 8.225 8.267 -0.042 RESID 43 (Q): N 118.905 118.905 119.704 -0.799 RESID 43 (Q): HA 4.088 4.088 3.953 0.135 RESID 43 (Q): C 178.664 178.664 178.023 0.641 RESID 43 (Q): CA 58.347 58.347 58.665 -0.318 RESID 43 (Q): CB 28.179 28.179 28.122 0.057 RESID 43 (Q): H 7.894 7.894 8.396 -0.502 RESID 44 (Q): N 117.762 117.762 119.735 -1.973 RESID 44 (Q): HA 3.947 3.947 3.856 0.091 RESID 44 (Q): C 178.320 178.320 178.265 0.055 RESID 44 (Q): CA 57.285 57.285 59.283 -1.998 RESID 44 (Q): CB 28.161 28.161 28.218 -0.057 RESID 44 (Q): H 8.034 8.034 7.953 0.081 RESID 45 (Q): N 119.382 119.382 118.624 0.758 RESID 45 (Q): HA 4.191 4.191 4.004 0.187 RESID 45 (Q): C 177.742 177.742 178.301 -0.559 RESID 45 (Q): CA 58.171 58.171 58.183 -0.012 RESID 45 (Q): CB 28.493 28.493 28.172 0.321 RESID 45 (Q): H 7.997 7.997 7.739 0.258 RESID 46 (Q): N 118.664 118.664 118.480 0.184 RESID 46 (Q): HA 4.196 4.196 4.053 0.143 RESID 46 (Q): C 177.540 177.540 178.480 -0.940 RESID 46 (Q): CA 57.685 57.685 58.244 -0.559 RESID 46 (Q): CB 28.743 28.743 28.602 0.141 RESID 46 (Q): H 7.870 7.870 7.665 0.205 RESID 47 (Q): N 118.622 118.622 120.067 -1.445 RESID 47 (Q): C 177.073 177.073 178.547 -1.474 RESID 47 (Q): CA 57.328 57.328 58.806 -1.478 RESID 47 (Q): CB 28.925 28.925 28.540 0.385 RESID 47 (Q): H 8.043 8.043 8.336 -0.293 RESID 48 (H): HA 4.573 4.573 4.272 0.301 RESID 48 (H): C 176.277 176.277 177.165 -0.888 RESID 48 (H): CA 57.913 57.913 58.746 -0.833 RESID 48 (H): CB 30.219 30.219 29.879 0.340 RESID 49 (Q): N 119.554 119.554 117.114 2.440 RESID 49 (Q): HA 4.215 4.215 4.122 0.093 RESID 49 (Q): C 176.896 176.896 178.605 -1.709 RESID 49 (Q): CA 57.545 57.545 58.680 -1.135 RESID 49 (Q): CB 28.874 28.874 28.766 0.108 RESID 49 (Q): H 8.117 8.117 7.802 0.315 RESID 50 (H): N 118.665 118.665 119.399 -0.734 RESID 50 (H): HA 4.548 4.548 4.333 0.215 RESID 50 (H): C 176.265 176.265 177.499 -1.234 RESID 50 (H): CA 57.300 57.300 58.058 -0.758 RESID 50 (H): CB 30.189 30.189 29.697 0.492 RESID 50 (H): H 8.138 8.138 7.682 0.456 RESID 51 (L): N 121.208 121.208 119.443 1.765 RESID 51 (L): HA 4.170 4.170 4.123 0.047 RESID 51 (L): C 177.627 177.627 177.698 -0.071 RESID 51 (L): CA 56.203 56.203 57.425 -1.222 RESID 51 (L): CB 42.144 42.144 41.179 0.965 RESID 51 (L): H 7.809 7.809 8.045 -0.236 RESID 52 (L): N 120.700 120.700 116.606 4.094 RESID 52 (L): HA 4.178 4.178 4.567 -0.389 RESID 52 (L): C 177.799 177.799 176.580 1.219 RESID 52 (L): CA 55.993 55.993 54.497 1.496 RESID 52 (L): CB 42.118 42.118 42.273 -0.154 RESID 52 (L): H 7.924 7.924 7.655 0.269 RESID 53 (Q): N 119.631 119.631 118.129 1.502 RESID 53 (Q): HA 4.215 4.215 4.006 0.209 RESID 53 (Q): C 176.327 176.327 175.909 0.418 RESID 53 (Q): CA 56.492 56.492 56.809 -0.316 RESID 53 (Q): CB 29.202 29.202 26.725 2.477 RESID 53 (Q): H 7.986 7.986 7.509 0.477 RESID 54 (K): N 121.278 121.278 120.739 0.539 RESID 54 (K): HA 4.227 4.227 4.282 -0.055 RESID 54 (K): C 176.812 176.812 176.009 0.803 RESID 54 (K): CA 56.680 56.680 57.412 -0.732 RESID 54 (K): CB 32.898 32.898 33.483 -0.585 RESID 54 (K): H 8.053 8.053 8.441 -0.388 RESID 55 (Q): N 120.539 120.539 117.823 2.716 RESID 55 (Q): HA 4.322 4.322 4.613 -0.291 RESID 55 (Q): C 176.291 176.291 174.197 2.094 RESID 55 (Q): CA 56.199 56.199 54.499 1.700 RESID 55 (Q): CB 29.392 29.392 32.247 -2.855 RESID 55 (Q): H 8.249 8.249 7.850 0.399 RESID 56 (T): N 114.334 114.334 113.308 1.026 RESID 56 (T): HA 4.347 4.347 4.587 -0.240 RESID 56 (T): C 174.526 174.526 174.019 0.507 RESID 56 (T): CA 62.075 62.075 61.306 0.769 RESID 56 (T): CB 69.852 69.852 69.751 0.101 RESID 56 (T): H 8.063 8.063 8.229 -0.166 RESID 57 (S): N 117.856 117.856 120.027 -2.171 RESID 57 (S): HA 4.502 4.502 4.658 -0.156 RESID 57 (S): C 174.275 174.275 174.295 -0.020 RESID 57 (S): CA 58.405 58.405 58.373 0.032 RESID 57 (S): CB 63.949 63.949 63.836 0.113 RESID 57 (S): H 8.163 8.163 8.498 -0.335 RESID 58 (I): N 122.144 122.144 117.997 4.147 RESID 58 (I): HA 4.194 4.194 4.529 -0.335 RESID 58 (I): C 176.006 176.006 174.733 1.273 RESID 58 (I): CA 61.275 61.275 59.869 1.406 RESID 58 (I): CB 38.820 38.820 39.905 -1.085 RESID 58 (I): H 8.049 8.049 8.412 -0.363 RESID 59 (Q): N 124.842 124.842 120.962 3.880 RESID 59 (Q): HA 4.416 4.416 4.718 -0.302 RESID 59 (Q): C 174.974 174.974 174.900 0.074 RESID 59 (Q): CA 55.845 55.845 55.896 -0.051 RESID 59 (Q): CB 29.748 29.748 29.625 0.123 RESID 59 (Q): H 8.327 8.327 8.899 -0.572 N HA C CA CB H RESID 3 (D): -1.167 0.033 0.260 -0.457 0.417 0.096 RESID 4 (E): 0.874 0.029 -1.516 0.188 1.362 0.003 RESID 5 (L): -3.560 0.454 -0.678 -0.283 1.307 -0.284 RESID 6 (L): 1.403 -0.003 -1.594 -0.866 2.798 0.833 RESID 7 (Y): -4.212 0.398 -0.049 -0.075 0.048 0.231 RESID 8 (L): 1.148 0.274 -0.527 -0.989 1.573 0.775 RESID 9 (P): ----- -0.199 0.905 -0.746 0.358 ----- RESID 10 (V): 0.520 -0.209 -1.522 0.058 0.743 1.010 RESID 11 (R): 2.257 0.005 1.207 -0.122 0.307 0.439 RESID 12 (G): 3.803 ----- -0.813 -0.285 ----- 0.269 RESID 13 (R): 1.603 -0.306 -0.422 0.477 -0.585 0.007 RESID 14 (E): 0.869 -0.117 1.408 0.502 -0.191 0.018 RESID 15 (T): 2.108 -0.258 -0.878 -0.047 -0.411 -0.284 RESID 16 (Y): -0.067 -0.275 -1.626 1.724 0.463 -0.422 RESID 17 (E): -2.179 0.161 0.475 0.559 -0.147 0.880 RESID 18 (M): -1.144 0.115 0.008 0.028 -0.176 -0.578 RESID 19 (L): -3.446 -0.145 -0.289 -0.590 -0.196 -0.395 RESID 20 (L): 1.745 -0.004 0.274 0.635 0.627 0.250 RESID 21 (E): -1.346 0.138 0.516 0.190 -0.288 -0.284 RESID 22 (I): -3.112 0.081 -0.168 -0.648 0.173 -0.681 RESID 23 (K): 2.384 -0.238 -1.065 1.012 0.459 1.025 RESID 24 (E): -2.055 0.298 -1.020 -0.093 0.272 -0.161 RESID 25 (S): -1.540 0.024 -0.937 0.419 0.235 -0.846 RESID 26 (L): -0.647 0.049 1.855 0.004 0.729 -0.109 RESID 27 (E): -0.768 0.076 0.590 -0.045 -0.107 0.249 RESID 28 (L): -0.976 -0.158 -0.802 -0.337 0.601 -0.145 RESID 29 (M): -2.680 -0.081 0.701 -0.320 0.705 -1.132 RESID 30 (Q): 0.025 -0.096 -0.360 -0.326 -0.763 -0.574 RESID 31 (Y): -3.817 0.102 0.117 -1.759 -1.744 0.167 RESID 32 (L): 1.079 -1.762 -0.921 -0.495 0.662 -0.619 RESID 34 (Q): ----- 0.519 ----- ----- 4.758 ----- RESID 35 (H): 5.322 0.204 0.222 -0.031 0.455 1.498 RESID 36 (T): 4.403 -0.193 -0.451 0.147 0.268 -1.329 RESID 37 (I): 1.059 -0.248 0.039 0.407 0.536 -0.575 RESID 38 (E): -1.962 0.157 0.680 -0.527 -0.302 -0.269 RESID 39 (T): -0.392 -0.098 -0.234 -0.143 0.180 0.325 RESID 40 (Y): 0.622 0.129 0.721 0.283 0.115 -0.875 RESID 41 (R): 0.855 -0.020 0.794 1.742 -0.201 0.216 RESID 42 (Q): -0.459 0.073 0.491 -0.258 -0.279 -0.042 RESID 43 (Q): -0.799 0.135 0.641 -0.318 0.057 -0.502 RESID 44 (Q): -1.973 0.091 0.055 -1.998 -0.057 0.081 RESID 45 (Q): 0.758 0.187 -0.559 -0.012 0.321 0.258 RESID 46 (Q): 0.184 0.143 -0.940 -0.559 0.141 0.205 RESID 47 (Q): -1.445 ----- -1.474 -1.478 0.385 -0.293 RESID 48 (H): ----- 0.301 -0.888 -0.833 0.340 ----- RESID 49 (Q): 2.440 0.093 -1.709 -1.135 0.108 0.315 RESID 50 (H): -0.734 0.215 -1.234 -0.758 0.492 0.456 RESID 51 (L): 1.765 0.047 -0.071 -1.222 0.965 -0.236 RESID 52 (L): 4.094 -0.389 1.219 1.496 -0.154 0.269 RESID 53 (Q): 1.502 0.209 0.418 -0.316 2.477 0.477 RESID 54 (K): 0.539 -0.055 0.803 -0.732 -0.585 -0.388 RESID 55 (Q): 2.716 -0.291 2.094 1.700 -2.855 0.399 RESID 56 (T): 1.026 -0.240 0.507 0.769 0.101 -0.166 RESID 57 (S): -2.171 -0.156 -0.020 0.032 0.113 -0.335 RESID 58 (I): 4.147 -0.335 1.273 1.406 -1.085 -0.363 RESID 59 (Q): 3.880 -0.302 0.074 -0.051 0.123 -0.572 DATA CS_STAT_INFO N RMS: 2.237 ppm Count: 54 Average Difference: -0.209 +/- 2.248 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 57 Average Difference: 0.023 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 56 Average Difference: 0.088 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 56 Average Difference: 0.080 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 56 Average Difference: -0.274 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 54 Average Difference: 0.033 +/- 0.551 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 124.187 -2.911 RESID 2 (D): HA 4.683 4.683 4.679 0.004 RESID 2 (D): C 175.828 175.828 175.903 -0.075 RESID 2 (D): CA 54.685 54.685 53.987 0.698 RESID 2 (D): CB 40.974 40.974 39.576 1.398 RESID 2 (D): H 8.555 8.555 8.760 -0.205 RESID 3 (D): N 119.296 119.296 119.509 -0.213 RESID 3 (D): HA 4.580 4.580 4.559 0.021 RESID 3 (D): C 175.884 175.884 176.456 -0.572 RESID 3 (D): CA 54.119 54.119 54.292 -0.173 RESID 3 (D): CB 41.305 41.305 41.468 -0.163 RESID 3 (D): H 8.004 8.004 7.885 0.119 RESID 4 (E): N 120.922 120.922 118.197 2.725 RESID 4 (E): HA 4.135 4.135 3.916 0.219 RESID 4 (E): C 174.979 174.979 175.678 -0.699 RESID 4 (E): CA 56.871 56.871 57.719 -0.848 RESID 4 (E): CB 30.780 30.780 29.813 0.967 RESID 4 (E): H 7.945 7.945 7.984 -0.039 RESID 5 (L): N 124.551 124.551 121.487 3.064 RESID 5 (L): HA 4.539 4.539 4.403 0.136 RESID 5 (L): C 175.305 175.305 174.815 0.490 RESID 5 (L): CA 54.871 54.871 54.838 0.033 RESID 5 (L): CB 42.841 42.841 42.421 0.420 RESID 5 (L): H 8.042 8.042 8.317 -0.275 RESID 6 (L): N 127.945 127.945 127.238 0.707 RESID 6 (L): HA 4.512 4.512 4.622 -0.110 RESID 6 (L): C 174.919 174.919 176.210 -1.291 RESID 6 (L): CA 53.517 53.517 53.383 0.134 RESID 6 (L): CB 45.589 45.589 43.310 2.279 RESID 6 (L): H 8.799 8.799 7.835 0.964 RESID 7 (Y): N 117.176 117.176 120.852 -3.676 RESID 7 (Y): HA 5.157 5.157 4.910 0.247 RESID 7 (Y): C 175.335 175.335 174.895 0.440 RESID 7 (Y): CA 57.432 57.432 57.191 0.241 RESID 7 (Y): CB 40.944 40.944 40.853 0.091 RESID 7 (Y): H 8.583 8.583 8.327 0.256 RESID 8 (L): N 128.094 128.094 126.476 1.618 RESID 8 (L): HA 5.152 5.152 4.788 0.364 RESID 8 (L): C 173.946 173.946 174.769 -0.823 RESID 8 (L): CA 51.618 51.618 52.660 -1.042 RESID 8 (L): CB 45.412 45.412 42.811 2.601 RESID 8 (L): H 9.308 9.308 8.621 0.687 RESID 9 (P): HA 4.527 4.527 4.701 -0.174 RESID 9 (P): C 176.758 176.758 175.949 0.809 RESID 9 (P): CA 62.090 62.090 63.024 -0.934 RESID 9 (P): CB 31.873 31.873 31.909 -0.036 RESID 10 (V): N 124.047 124.047 124.259 -0.212 RESID 10 (V): HA 4.209 4.209 4.361 -0.152 RESID 10 (V): C 173.446 173.446 174.738 -1.292 RESID 10 (V): CA 61.618 61.618 61.438 0.180 RESID 10 (V): CB 35.669 35.669 35.426 0.243 RESID 10 (V): H 9.193 9.193 8.114 1.079 RESID 11 (R): N 127.433 127.433 123.975 3.458 RESID 11 (R): HA 4.699 4.699 4.761 -0.062 RESID 11 (R): C 176.092 176.092 175.075 1.017 RESID 11 (R): CA 55.367 55.367 55.857 -0.490 RESID 11 (R): CB 30.605 30.605 30.644 -0.039 RESID 11 (R): H 9.053 9.053 8.707 0.346 RESID 12 (G): N 115.279 115.279 112.211 3.068 RESID 12 (G): C 173.823 173.823 174.214 -0.391 RESID 12 (G): CA 44.951 44.951 45.426 -0.475 RESID 12 (G): H 8.614 8.614 8.226 0.388 RESID 13 (R): N 125.500 125.500 123.587 1.913 RESID 13 (R): HA 3.852 3.852 4.052 -0.200 RESID 13 (R): C 177.793 177.793 177.940 -0.147 RESID 13 (R): CA 59.204 59.204 58.918 0.286 RESID 13 (R): CB 29.767 29.767 30.436 -0.669 RESID 13 (R): H 8.774 8.774 8.810 -0.036 RESID 14 (E): N 119.254 119.254 118.340 0.914 RESID 14 (E): HA 4.082 4.082 4.305 -0.223 RESID 14 (E): C 179.794 179.794 178.658 1.136 RESID 14 (E): CA 60.362 60.362 59.465 0.897 RESID 14 (E): CB 28.959 28.959 29.267 -0.308 RESID 14 (E): H 8.888 8.888 8.866 0.022 RESID 15 (T): N 117.699 117.699 116.370 1.329 RESID 15 (T): HA 3.784 3.784 4.080 -0.296 RESID 15 (T): C 175.457 175.457 176.375 -0.918 RESID 15 (T): CA 66.498 66.498 66.064 0.434 RESID 15 (T): CB 67.813 67.813 68.352 -0.539 RESID 15 (T): H 7.958 7.958 8.039 -0.081 RESID 16 (Y): N 122.365 122.365 122.898 -0.533 RESID 16 (Y): HA 3.742 3.742 4.022 -0.280 RESID 16 (Y): C 175.895 175.895 177.311 -1.416 RESID 16 (Y): CA 63.096 63.096 62.255 0.841 RESID 16 (Y): CB 39.224 39.224 38.524 0.700 RESID 16 (Y): H 8.042 8.042 8.790 -0.748 RESID 17 (E): N 116.940 116.940 118.580 -1.640 RESID 17 (E): HA 3.827 3.827 3.921 -0.094 RESID 17 (E): C 179.448 179.448 179.181 0.267 RESID 17 (E): CA 59.879 59.879 59.591 0.288 RESID 17 (E): CB 29.245 29.245 29.219 0.026 RESID 17 (E): H 8.713 8.713 7.975 0.738 RESID 18 (M): N 118.965 118.965 119.540 -0.575 RESID 18 (M): HA 4.291 4.291 4.208 0.083 RESID 18 (M): C 178.050 178.050 178.331 -0.281 RESID 18 (M): CA 58.815 58.815 58.076 0.739 RESID 18 (M): CB 32.736 32.736 32.544 0.192 RESID 18 (M): H 7.505 7.505 7.719 -0.214 RESID 19 (L): N 117.499 117.499 121.226 -3.727 RESID 19 (L): HA 3.823 3.823 4.005 -0.182 RESID 19 (L): C 178.443 178.443 178.732 -0.289 RESID 19 (L): CA 57.561 57.561 58.217 -0.656 RESID 19 (L): CB 41.755 41.755 41.651 0.104 RESID 19 (L): H 8.151 8.151 8.210 -0.059 RESID 20 (L): N 120.873 120.873 119.384 1.489 RESID 20 (L): HA 3.764 3.764 3.671 0.093 RESID 20 (L): C 178.475 178.475 178.324 0.151 RESID 20 (L): CA 58.702 58.702 58.273 0.429 RESID 20 (L): CB 41.865 41.865 41.386 0.479 RESID 20 (L): H 8.649 8.649 8.509 0.140 RESID 21 (E): N 118.433 118.433 119.920 -1.487 RESID 21 (E): HA 4.061 4.061 3.921 0.140 RESID 21 (E): C 179.572 179.572 179.033 0.539 RESID 21 (E): CA 59.700 59.700 59.771 -0.071 RESID 21 (E): CB 29.294 29.294 29.573 -0.279 RESID 21 (E): H 7.379 7.379 7.653 -0.274 RESID 22 (I): N 116.978 116.978 119.986 -3.008 RESID 22 (I): HA 3.715 3.715 3.694 0.021 RESID 22 (I): C 177.909 177.909 178.224 -0.315 RESID 22 (I): CA 64.520 64.520 65.294 -0.774 RESID 22 (I): CB 37.912 37.912 37.995 -0.083 RESID 22 (I): H 7.649 7.649 8.001 -0.352 RESID 23 (K): N 122.631 122.631 119.904 2.727 RESID 23 (K): HA 3.708 3.708 3.879 -0.171 RESID 23 (K): C 177.322 177.322 178.538 -1.216 RESID 23 (K): CA 60.543 60.543 59.580 0.963 RESID 23 (K): CB 32.495 32.495 31.951 0.544 RESID 23 (K): H 9.094 9.094 7.988 1.106 RESID 24 (E): N 117.756 117.756 119.604 -1.848 RESID 24 (E): HA 4.241 4.241 3.961 0.280 RESID 24 (E): C 177.755 177.755 178.893 -1.138 RESID 24 (E): CA 59.767 59.767 59.962 -0.195 RESID 24 (E): CB 29.767 29.767 29.630 0.137 RESID 24 (E): H 8.320 8.320 8.633 -0.313 RESID 25 (S): N 114.010 114.010 116.044 -2.034 RESID 25 (S): HA 4.174 4.174 4.175 -0.001 RESID 25 (S): C 175.840 175.840 176.904 -1.064 RESID 25 (S): CA 62.272 62.272 61.822 0.450 RESID 25 (S): CB 63.277 63.277 62.881 0.396 RESID 25 (S): H 7.425 7.425 7.983 -0.558 RESID 26 (L): N 122.202 122.202 124.166 -1.964 RESID 26 (L): HA 4.045 4.045 4.128 -0.083 RESID 26 (L): C 180.418 180.418 178.618 1.800 RESID 26 (L): CA 57.999 57.999 57.719 0.280 RESID 26 (L): CB 42.710 42.710 41.241 1.469 RESID 26 (L): H 7.625 7.625 8.303 -0.678 RESID 27 (E): N 118.591 118.591 119.001 -0.410 RESID 27 (E): HA 4.079 4.079 3.938 0.141 RESID 27 (E): C 180.128 180.128 179.474 0.654 RESID 27 (E): CA 59.636 59.636 59.574 0.062 RESID 27 (E): CB 29.557 29.557 29.631 -0.074 RESID 27 (E): H 8.593 8.593 8.374 0.219 RESID 28 (L): N 119.793 119.793 121.068 -1.275 RESID 28 (L): HA 3.967 3.967 4.173 -0.206 RESID 28 (L): C 178.567 178.567 179.034 -0.467 RESID 28 (L): CA 57.289 57.289 58.027 -0.738 RESID 28 (L): CB 41.847 41.847 41.406 0.442 RESID 28 (L): H 8.468 8.468 8.540 -0.071 RESID 29 (M): N 115.804 115.804 118.086 -2.282 RESID 29 (M): HA 3.928 3.928 4.058 -0.130 RESID 29 (M): C 177.907 177.907 178.230 -0.323 RESID 29 (M): CA 58.463 58.463 58.758 -0.295 RESID 29 (M): CB 33.047 33.047 31.875 1.173 RESID 29 (M): H 7.279 7.279 7.969 -0.690 RESID 30 (Q): N 114.048 114.048 117.725 -3.677 RESID 30 (Q): HA 4.120 4.120 4.140 -0.020 RESID 30 (Q): C 176.520 176.520 177.951 -1.431 RESID 30 (Q): CA 56.935 56.935 57.988 -1.053 RESID 30 (Q): CB 28.342 28.342 29.125 -0.783 RESID 30 (Q): H 7.138 7.138 7.661 -0.523 RESID 31 (Y): N 117.000 117.000 118.450 -1.450 RESID 31 (Y): HA 4.483 4.483 4.391 0.092 RESID 31 (Y): C 176.095 176.095 176.093 0.002 RESID 31 (Y): CA 58.425 58.425 60.880 -2.455 RESID 31 (Y): CB 38.492 38.492 39.855 -1.363 RESID 31 (Y): H 7.764 7.764 7.917 -0.153 RESID 32 (L): N 120.517 120.517 119.338 1.179 RESID 32 (L): HA 2.906 2.906 4.875 -1.969 RESID 32 (L): C 174.141 174.141 175.404 -1.263 RESID 32 (L): CA 52.337 52.337 52.299 0.038 RESID 32 (L): CB 42.269 42.269 41.992 0.277 RESID 32 (L): H 7.368 7.368 8.362 -0.994 RESID 34 (Q): HA 4.547 4.547 4.389 0.158 RESID 34 (Q): CB 32.286 32.286 28.256 4.030 RESID 35 (H): N 124.090 124.090 119.845 4.245 RESID 35 (H): HA 4.472 4.472 4.336 0.136 RESID 35 (H): C 177.836 177.836 177.442 0.394 RESID 35 (H): CA 59.366 59.366 60.686 -1.320 RESID 35 (H): CB 29.512 29.512 29.914 -0.402 RESID 35 (H): H 8.869 8.869 8.620 0.249 RESID 36 (T): N 119.182 119.182 114.816 4.366 RESID 36 (T): HA 3.946 3.946 4.105 -0.159 RESID 36 (T): C 176.029 176.029 176.281 -0.252 RESID 36 (T): CA 66.606 66.606 66.114 0.492 RESID 36 (T): CB 68.598 68.598 68.397 0.201 RESID 36 (T): H 7.138 7.138 7.563 -0.425 RESID 37 (I): N 122.903 122.903 120.964 1.939 RESID 37 (I): HA 3.562 3.562 3.950 -0.388 RESID 37 (I): C 177.685 177.685 177.860 -0.175 RESID 37 (I): CA 65.667 65.667 62.953 2.715 RESID 37 (I): CB 38.204 38.204 36.506 1.698 RESID 37 (I): H 7.193 7.193 8.185 -0.992 RESID 38 (E): N 118.719 118.719 121.220 -2.501 RESID 38 (E): HA 4.049 4.049 3.960 0.089 RESID 38 (E): C 179.575 179.575 178.924 0.651 RESID 38 (E): CA 59.745 59.745 60.086 -0.341 RESID 38 (E): CB 29.441 29.441 29.494 -0.053 RESID 38 (E): H 8.578 8.578 8.416 0.162 RESID 39 (T): N 116.297 116.297 116.927 -0.630 RESID 39 (T): HA 3.936 3.936 3.890 0.046 RESID 39 (T): C 176.203 176.203 176.342 -0.139 RESID 39 (T): CA 66.989 66.989 66.922 0.067 RESID 39 (T): CB 68.845 68.845 68.553 0.292 RESID 39 (T): H 8.124 8.124 7.689 0.435 RESID 40 (Y): N 123.453 123.453 123.138 0.315 RESID 40 (Y): HA 4.223 4.223 3.998 0.225 RESID 40 (Y): C 178.058 178.058 177.534 0.524 RESID 40 (Y): CA 61.902 61.902 60.579 1.323 RESID 40 (Y): CB 38.583 38.583 38.800 -0.217 RESID 40 (Y): H 7.730 7.730 8.057 -0.327 RESID 41 (R): N 119.944 119.944 118.393 1.551 RESID 41 (R): HA 3.802 3.802 3.959 -0.157 RESID 41 (R): C 179.552 179.552 178.750 0.802 RESID 41 (R): CA 60.487 60.487 58.600 1.887 RESID 41 (R): CB 30.078 30.078 29.662 0.416 RESID 41 (R): H 8.635 8.635 7.847 0.788 RESID 42 (Q): N 119.455 119.455 119.807 -0.352 RESID 42 (Q): HA 4.083 4.083 3.999 0.084 RESID 42 (Q): C 178.700 178.700 178.671 0.029 RESID 42 (Q): CA 58.828 58.828 59.297 -0.469 RESID 42 (Q): CB 28.352 28.352 28.284 0.068 RESID 42 (Q): H 8.225 8.225 8.434 -0.209 RESID 43 (Q): N 118.905 118.905 118.462 0.443 RESID 43 (Q): HA 4.088 4.088 3.991 0.097 RESID 43 (Q): C 178.664 178.664 178.529 0.135 RESID 43 (Q): CA 58.347 58.347 58.825 -0.478 RESID 43 (Q): CB 28.179 28.179 28.228 -0.049 RESID 43 (Q): H 7.894 7.894 8.463 -0.569 RESID 44 (Q): N 117.762 117.762 119.490 -1.728 RESID 44 (Q): HA 3.947 3.947 3.990 -0.043 RESID 44 (Q): C 178.320 178.320 178.490 -0.170 RESID 44 (Q): CA 57.285 57.285 58.899 -1.614 RESID 44 (Q): CB 28.161 28.161 28.568 -0.407 RESID 44 (Q): H 8.034 8.034 7.796 0.238 RESID 45 (Q): N 119.382 119.382 118.639 0.743 RESID 45 (Q): HA 4.191 4.191 4.059 0.133 RESID 45 (Q): C 177.742 177.742 178.441 -0.699 RESID 45 (Q): CA 58.171 58.171 58.512 -0.341 RESID 45 (Q): CB 28.493 28.493 28.777 -0.284 RESID 45 (Q): H 7.997 7.997 8.229 -0.232 RESID 46 (Q): N 118.664 118.664 119.905 -1.241 RESID 46 (Q): HA 4.196 4.196 3.982 0.214 RESID 46 (Q): C 177.540 177.540 178.091 -0.551 RESID 46 (Q): CA 57.685 57.685 58.476 -0.791 RESID 46 (Q): CB 28.743 28.743 28.294 0.449 RESID 46 (Q): H 7.870 7.870 8.551 -0.681 RESID 47 (Q): N 118.622 118.622 119.791 -1.169 RESID 47 (Q): C 177.073 177.073 178.083 -1.010 RESID 47 (Q): CA 57.328 57.328 59.391 -2.063 RESID 47 (Q): CB 28.925 28.925 28.550 0.375 RESID 47 (Q): H 8.043 8.043 7.894 0.149 RESID 48 (H): HA 4.573 4.573 4.272 0.301 RESID 48 (H): C 176.277 176.277 177.871 -1.594 RESID 48 (H): CA 57.913 57.913 58.862 -0.949 RESID 48 (H): CB 30.219 30.219 30.017 0.202 RESID 49 (Q): N 119.554 119.554 117.344 2.210 RESID 49 (Q): HA 4.215 4.215 4.040 0.175 RESID 49 (Q): C 176.896 176.896 178.385 -1.489 RESID 49 (Q): CA 57.545 57.545 58.168 -0.623 RESID 49 (Q): CB 28.874 28.874 28.097 0.777 RESID 49 (Q): H 8.117 8.117 7.804 0.313 RESID 50 (H): N 118.665 118.665 118.330 0.335 RESID 50 (H): HA 4.548 4.548 4.247 0.301 RESID 50 (H): C 176.265 176.265 176.632 -0.367 RESID 50 (H): CA 57.300 57.300 58.053 -0.753 RESID 50 (H): CB 30.189 30.189 30.191 -0.002 RESID 50 (H): H 8.138 8.138 8.312 -0.174 RESID 51 (L): N 121.208 121.208 119.088 2.120 RESID 51 (L): HA 4.170 4.170 4.184 -0.014 RESID 51 (L): C 177.627 177.627 178.183 -0.556 RESID 51 (L): CA 56.203 56.203 56.968 -0.765 RESID 51 (L): CB 42.144 42.144 42.072 0.072 RESID 51 (L): H 7.809 7.809 7.467 0.342 RESID 52 (L): N 120.700 120.700 117.094 3.606 RESID 52 (L): HA 4.178 4.178 4.361 -0.183 RESID 52 (L): C 177.799 177.799 177.797 0.002 RESID 52 (L): CA 55.993 55.993 57.164 -1.171 RESID 52 (L): CB 42.118 42.118 42.093 0.025 RESID 52 (L): H 7.924 7.924 8.043 -0.119 RESID 53 (Q): N 119.631 119.631 117.192 2.439 RESID 53 (Q): HA 4.215 4.215 3.935 0.280 RESID 53 (Q): C 176.327 176.327 175.421 0.906 RESID 53 (Q): CA 56.492 56.492 58.063 -1.571 RESID 53 (Q): CB 29.202 29.202 28.081 1.121 RESID 53 (Q): H 7.986 7.986 8.227 -0.241 RESID 54 (K): N 121.278 121.278 118.835 2.443 RESID 54 (K): HA 4.227 4.227 4.490 -0.263 RESID 54 (K): C 176.812 176.812 176.016 0.796 RESID 54 (K): CA 56.680 56.680 56.438 0.242 RESID 54 (K): CB 32.898 32.898 33.524 -0.626 RESID 54 (K): H 8.053 8.053 8.545 -0.492 RESID 55 (Q): N 120.539 120.539 120.025 0.514 RESID 55 (Q): HA 4.322 4.322 4.577 -0.255 RESID 55 (Q): C 176.291 176.291 175.123 1.168 RESID 55 (Q): CA 56.199 56.199 55.812 0.387 RESID 55 (Q): CB 29.392 29.392 28.440 0.952 RESID 55 (Q): H 8.249 8.249 8.172 0.077 RESID 56 (T): N 114.334 114.334 113.502 0.832 RESID 56 (T): HA 4.347 4.347 4.765 -0.418 RESID 56 (T): C 174.526 174.526 174.089 0.437 RESID 56 (T): CA 62.075 62.075 60.416 1.659 RESID 56 (T): CB 69.852 69.852 70.071 -0.219 RESID 56 (T): H 8.063 8.063 8.075 -0.012 RESID 57 (S): N 117.856 117.856 115.507 2.349 RESID 57 (S): HA 4.502 4.502 4.650 -0.148 RESID 57 (S): C 174.275 174.275 173.838 0.437 RESID 57 (S): CA 58.405 58.405 57.734 0.671 RESID 57 (S): CB 63.949 63.949 64.061 -0.112 RESID 57 (S): H 8.163 8.163 8.349 -0.186 RESID 58 (I): N 122.144 122.144 122.404 -0.260 RESID 58 (I): HA 4.194 4.194 3.960 0.234 RESID 58 (I): C 176.006 176.006 175.647 0.359 RESID 58 (I): CA 61.275 61.275 62.572 -1.297 RESID 58 (I): CB 38.820 38.820 38.464 0.356 RESID 58 (I): H 8.049 8.049 8.123 -0.075 RESID 59 (Q): N 124.842 124.842 127.826 -2.984 RESID 59 (Q): HA 4.416 4.416 4.379 0.037 RESID 59 (Q): C 174.974 174.974 175.485 -0.511 RESID 59 (Q): CA 55.845 55.845 56.471 -0.626 RESID 59 (Q): CB 29.748 29.748 29.365 0.383 RESID 59 (Q): H 8.327 8.327 8.210 0.117 N HA C CA CB H RESID 3 (D): -0.213 0.021 -0.572 -0.173 -0.163 0.119 RESID 4 (E): 2.725 0.219 -0.699 -0.848 0.967 -0.039 RESID 5 (L): 3.064 0.136 0.490 0.033 0.420 -0.275 RESID 6 (L): 0.707 -0.110 -1.291 0.134 2.279 0.964 RESID 7 (Y): -3.676 0.247 0.440 0.241 0.091 0.256 RESID 8 (L): 1.618 0.364 -0.823 -1.042 2.601 0.687 RESID 9 (P): ----- -0.174 0.809 -0.934 -0.036 ----- RESID 10 (V): -0.212 -0.152 -1.292 0.180 0.243 1.079 RESID 11 (R): 3.458 -0.062 1.017 -0.490 -0.039 0.346 RESID 12 (G): 3.068 ----- -0.391 -0.475 ----- 0.388 RESID 13 (R): 1.913 -0.200 -0.147 0.286 -0.669 -0.036 RESID 14 (E): 0.914 -0.223 1.136 0.897 -0.308 0.022 RESID 15 (T): 1.329 -0.296 -0.918 0.434 -0.539 -0.081 RESID 16 (Y): -0.533 -0.280 -1.416 0.841 0.700 -0.748 RESID 17 (E): -1.640 -0.094 0.267 0.288 0.026 0.738 RESID 18 (M): -0.575 0.083 -0.281 0.739 0.192 -0.214 RESID 19 (L): -3.727 -0.182 -0.289 -0.656 0.104 -0.059 RESID 20 (L): 1.489 0.093 0.151 0.429 0.479 0.140 RESID 21 (E): -1.487 0.140 0.539 -0.071 -0.279 -0.274 RESID 22 (I): -3.008 0.021 -0.315 -0.774 -0.083 -0.352 RESID 23 (K): 2.727 -0.171 -1.216 0.963 0.544 1.106 RESID 24 (E): -1.848 0.280 -1.138 -0.195 0.137 -0.313 RESID 25 (S): -2.034 -0.001 -1.064 0.450 0.396 -0.558 RESID 26 (L): -1.964 -0.083 1.800 0.280 1.469 -0.678 RESID 27 (E): -0.410 0.141 0.654 0.062 -0.074 0.219 RESID 28 (L): -1.275 -0.206 -0.467 -0.738 0.442 -0.071 RESID 29 (M): -2.282 -0.130 -0.323 -0.295 1.173 -0.690 RESID 30 (Q): -3.677 -0.020 -1.431 -1.053 -0.783 -0.523 RESID 31 (Y): -1.450 0.092 0.002 -2.455 -1.363 -0.153 RESID 32 (L): 1.179 -1.969 -1.263 0.038 0.277 -0.994 RESID 34 (Q): ----- 0.158 ----- ----- 4.030 ----- RESID 35 (H): 4.245 0.136 0.394 -1.320 -0.402 0.249 RESID 36 (T): 4.366 -0.159 -0.252 0.492 0.201 -0.425 RESID 37 (I): 1.939 -0.388 -0.175 2.715 1.698 -0.992 RESID 38 (E): -2.501 0.089 0.651 -0.341 -0.053 0.162 RESID 39 (T): -0.630 0.046 -0.139 0.067 0.292 0.435 RESID 40 (Y): 0.315 0.225 0.524 1.323 -0.217 -0.327 RESID 41 (R): 1.551 -0.157 0.802 1.887 0.416 0.788 RESID 42 (Q): -0.352 0.084 0.029 -0.469 0.068 -0.209 RESID 43 (Q): 0.443 0.097 0.135 -0.478 -0.049 -0.569 RESID 44 (Q): -1.728 -0.043 -0.170 -1.614 -0.407 0.238 RESID 45 (Q): 0.743 0.133 -0.699 -0.341 -0.284 -0.232 RESID 46 (Q): -1.241 0.214 -0.551 -0.791 0.449 -0.681 RESID 47 (Q): -1.169 ----- -1.010 -2.063 0.375 0.149 RESID 48 (H): ----- 0.301 -1.594 -0.949 0.202 ----- RESID 49 (Q): 2.210 0.175 -1.489 -0.623 0.777 0.313 RESID 50 (H): 0.335 0.301 -0.367 -0.753 -0.002 -0.174 RESID 51 (L): 2.120 -0.014 -0.556 -0.765 0.072 0.342 RESID 52 (L): 3.606 -0.183 0.002 -1.171 0.025 -0.119 RESID 53 (Q): 2.439 0.280 0.906 -1.571 1.121 -0.241 RESID 54 (K): 2.443 -0.263 0.796 0.242 -0.626 -0.492 RESID 55 (Q): 0.514 -0.255 1.168 0.387 0.952 0.077 RESID 56 (T): 0.832 -0.418 0.437 1.659 -0.219 -0.012 RESID 57 (S): 2.349 -0.148 0.437 0.671 -0.112 -0.186 RESID 58 (I): -0.260 0.234 0.359 -1.297 0.356 -0.075 RESID 59 (Q): -2.984 0.037 -0.511 -0.626 0.383 0.117 DATA CS_STAT_INFO N RMS: 2.151 ppm Count: 54 Average Difference: -0.201 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 57 Average Difference: 0.032 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.799 ppm Count: 56 Average Difference: 0.160 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 56 Average Difference: 0.160 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 56 Average Difference: -0.333 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 54 Average Difference: 0.038 +/- 0.476 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 121.306 -0.030 RESID 2 (D): HA 4.683 4.683 4.467 0.216 RESID 2 (D): C 175.828 175.828 175.916 -0.088 RESID 2 (D): CA 54.685 54.685 55.938 -1.253 RESID 2 (D): CB 40.974 40.974 40.468 0.506 RESID 2 (D): H 8.555 8.555 8.676 -0.121 RESID 3 (D): N 119.296 119.296 117.319 1.977 RESID 3 (D): HA 4.580 4.580 4.568 0.012 RESID 3 (D): C 175.884 175.884 175.765 0.119 RESID 3 (D): CA 54.119 54.119 53.080 1.039 RESID 3 (D): CB 41.305 41.305 40.009 1.296 RESID 3 (D): H 8.004 8.004 8.031 -0.027 RESID 4 (E): N 120.922 120.922 121.572 -0.650 RESID 4 (E): HA 4.135 4.135 4.104 0.031 RESID 4 (E): C 174.979 174.979 175.912 -0.933 RESID 4 (E): CA 56.871 56.871 56.849 0.022 RESID 4 (E): CB 30.780 30.780 29.323 1.457 RESID 4 (E): H 7.945 7.945 7.619 0.326 RESID 5 (L): N 124.551 124.551 127.144 -2.593 RESID 5 (L): HA 4.539 4.539 4.263 0.276 RESID 5 (L): C 175.305 175.305 176.068 -0.763 RESID 5 (L): CA 54.871 54.871 55.065 -0.194 RESID 5 (L): CB 42.841 42.841 41.967 0.874 RESID 5 (L): H 8.042 8.042 8.426 -0.384 RESID 6 (L): N 127.945 127.945 129.096 -1.151 RESID 6 (L): HA 4.512 4.512 4.543 -0.031 RESID 6 (L): C 174.919 174.919 176.044 -1.125 RESID 6 (L): CA 53.517 53.517 53.848 -0.331 RESID 6 (L): CB 45.589 45.589 44.139 1.450 RESID 6 (L): H 8.799 8.799 8.385 0.414 RESID 7 (Y): N 117.176 117.176 122.702 -5.526 RESID 7 (Y): HA 5.157 5.157 4.789 0.368 RESID 7 (Y): C 175.335 175.335 174.998 0.337 RESID 7 (Y): CA 57.432 57.432 57.334 0.098 RESID 7 (Y): CB 40.944 40.944 41.228 -0.284 RESID 7 (Y): H 8.583 8.583 8.425 0.158 RESID 8 (L): N 128.094 128.094 127.855 0.239 RESID 8 (L): HA 5.152 5.152 4.795 0.357 RESID 8 (L): C 173.946 173.946 174.895 -0.949 RESID 8 (L): CA 51.618 51.618 52.464 -0.846 RESID 8 (L): CB 45.412 45.412 43.212 2.200 RESID 8 (L): H 9.308 9.308 8.617 0.691 RESID 9 (P): HA 4.527 4.527 4.614 -0.087 RESID 9 (P): C 176.758 176.758 175.743 1.015 RESID 9 (P): CA 62.090 62.090 62.935 -0.845 RESID 9 (P): CB 31.873 31.873 31.658 0.215 RESID 10 (V): N 124.047 124.047 123.097 0.950 RESID 10 (V): HA 4.209 4.209 4.435 -0.226 RESID 10 (V): C 173.446 173.446 174.703 -1.257 RESID 10 (V): CA 61.618 61.618 60.915 0.703 RESID 10 (V): CB 35.669 35.669 35.079 0.590 RESID 10 (V): H 9.193 9.193 8.106 1.087 RESID 11 (R): N 127.433 127.433 124.478 2.955 RESID 11 (R): HA 4.699 4.699 4.688 0.011 RESID 11 (R): C 176.092 176.092 174.986 1.106 RESID 11 (R): CA 55.367 55.367 55.577 -0.210 RESID 11 (R): CB 30.605 30.605 30.556 0.049 RESID 11 (R): H 9.053 9.053 8.616 0.437 RESID 12 (G): N 115.279 115.279 111.182 4.097 RESID 12 (G): C 173.823 173.823 174.248 -0.425 RESID 12 (G): CA 44.951 44.951 45.280 -0.329 RESID 12 (G): H 8.614 8.614 8.223 0.391 RESID 13 (R): N 125.500 125.500 122.198 3.302 RESID 13 (R): HA 3.852 3.852 4.175 -0.323 RESID 13 (R): C 177.793 177.793 178.215 -0.422 RESID 13 (R): CA 59.204 59.204 58.451 0.753 RESID 13 (R): CB 29.767 29.767 30.598 -0.831 RESID 13 (R): H 8.774 8.774 8.591 0.183 RESID 14 (E): N 119.254 119.254 118.259 0.995 RESID 14 (E): HA 4.082 4.082 4.289 -0.207 RESID 14 (E): C 179.794 179.794 178.616 1.178 RESID 14 (E): CA 60.362 60.362 59.717 0.645 RESID 14 (E): CB 28.959 28.959 29.059 -0.100 RESID 14 (E): H 8.888 8.888 8.867 0.021 RESID 15 (T): N 117.699 117.699 115.838 1.861 RESID 15 (T): HA 3.784 3.784 4.000 -0.216 RESID 15 (T): C 175.457 175.457 176.022 -0.565 RESID 15 (T): CA 66.498 66.498 67.124 -0.626 RESID 15 (T): CB 67.813 67.813 68.501 -0.688 RESID 15 (T): H 7.958 7.958 8.248 -0.290 RESID 16 (Y): N 122.365 122.365 121.981 0.384 RESID 16 (Y): HA 3.742 3.742 4.039 -0.297 RESID 16 (Y): C 175.895 175.895 177.406 -1.511 RESID 16 (Y): CA 63.096 63.096 60.974 2.122 RESID 16 (Y): CB 39.224 39.224 38.813 0.411 RESID 16 (Y): H 8.042 8.042 7.963 0.079 RESID 17 (E): N 116.940 116.940 119.358 -2.418 RESID 17 (E): HA 3.827 3.827 3.694 0.133 RESID 17 (E): C 179.448 179.448 178.657 0.791 RESID 17 (E): CA 59.879 59.879 59.396 0.483 RESID 17 (E): CB 29.245 29.245 29.479 -0.234 RESID 17 (E): H 8.713 8.713 7.747 0.966 RESID 18 (M): N 118.965 118.965 120.593 -1.628 RESID 18 (M): HA 4.291 4.291 4.074 0.217 RESID 18 (M): C 178.050 178.050 178.341 -0.291 RESID 18 (M): CA 58.815 58.815 59.211 -0.396 RESID 18 (M): CB 32.736 32.736 32.732 0.004 RESID 18 (M): H 7.505 7.505 8.069 -0.564 RESID 19 (L): N 117.499 117.499 120.129 -2.630 RESID 19 (L): HA 3.823 3.823 3.924 -0.101 RESID 19 (L): C 178.443 178.443 179.034 -0.591 RESID 19 (L): CA 57.561 57.561 57.935 -0.374 RESID 19 (L): CB 41.755 41.755 41.703 0.052 RESID 19 (L): H 8.151 8.151 8.124 0.027 RESID 20 (L): N 120.873 120.873 119.650 1.223 RESID 20 (L): HA 3.764 3.764 3.770 -0.006 RESID 20 (L): C 178.475 178.475 178.602 -0.127 RESID 20 (L): CA 58.702 58.702 58.002 0.700 RESID 20 (L): CB 41.865 41.865 41.499 0.366 RESID 20 (L): H 8.649 8.649 8.340 0.309 RESID 21 (E): N 118.433 118.433 120.255 -1.822 RESID 21 (E): HA 4.061 4.061 3.902 0.159 RESID 21 (E): C 179.572 179.572 179.011 0.561 RESID 21 (E): CA 59.700 59.700 59.758 -0.058 RESID 21 (E): CB 29.294 29.294 29.770 -0.476 RESID 21 (E): H 7.379 7.379 8.425 -1.046 RESID 22 (I): N 116.978 116.978 120.088 -3.110 RESID 22 (I): HA 3.715 3.715 3.655 0.060 RESID 22 (I): C 177.909 177.909 178.014 -0.105 RESID 22 (I): CA 64.520 64.520 65.068 -0.548 RESID 22 (I): CB 37.912 37.912 37.896 0.016 RESID 22 (I): H 7.649 7.649 8.262 -0.613 RESID 23 (K): N 122.631 122.631 120.126 2.505 RESID 23 (K): HA 3.708 3.708 3.896 -0.188 RESID 23 (K): C 177.322 177.322 178.805 -1.483 RESID 23 (K): CA 60.543 60.543 59.765 0.778 RESID 23 (K): CB 32.495 32.495 32.107 0.388 RESID 23 (K): H 9.094 9.094 8.159 0.935 RESID 24 (E): N 117.756 117.756 119.249 -1.493 RESID 24 (E): HA 4.241 4.241 4.014 0.227 RESID 24 (E): C 177.755 177.755 178.855 -1.100 RESID 24 (E): CA 59.767 59.767 59.697 0.070 RESID 24 (E): CB 29.767 29.767 29.431 0.336 RESID 24 (E): H 8.320 8.320 8.451 -0.131 RESID 25 (S): N 114.010 114.010 116.403 -2.393 RESID 25 (S): HA 4.174 4.174 4.134 0.040 RESID 25 (S): C 175.840 175.840 177.078 -1.238 RESID 25 (S): CA 62.272 62.272 61.601 0.671 RESID 25 (S): CB 63.277 63.277 63.045 0.232 RESID 25 (S): H 7.425 7.425 7.708 -0.283 RESID 26 (L): N 122.202 122.202 122.061 0.141 RESID 26 (L): HA 4.045 4.045 4.110 -0.065 RESID 26 (L): C 180.418 180.418 178.327 2.091 RESID 26 (L): CA 57.999 57.999 57.462 0.537 RESID 26 (L): CB 42.710 42.710 41.974 0.736 RESID 26 (L): H 7.625 7.625 8.035 -0.410 RESID 27 (E): N 118.591 118.591 120.586 -1.995 RESID 27 (E): HA 4.079 4.079 4.064 0.015 RESID 27 (E): C 180.128 180.128 179.030 1.098 RESID 27 (E): CA 59.636 59.636 59.582 0.054 RESID 27 (E): CB 29.557 29.557 29.512 0.045 RESID 27 (E): H 8.593 8.593 8.200 0.393 RESID 28 (L): N 119.793 119.793 119.074 0.719 RESID 28 (L): HA 3.967 3.967 4.002 -0.035 RESID 28 (L): C 178.567 178.567 179.164 -0.597 RESID 28 (L): CA 57.289 57.289 58.053 -0.764 RESID 28 (L): CB 41.847 41.847 41.845 0.002 RESID 28 (L): H 8.468 8.468 8.274 0.194 RESID 29 (M): N 115.804 115.804 116.619 -0.815 RESID 29 (M): HA 3.928 3.928 4.116 -0.188 RESID 29 (M): C 177.907 177.907 177.829 0.078 RESID 29 (M): CA 58.463 58.463 58.227 0.236 RESID 29 (M): CB 33.047 33.047 32.111 0.936 RESID 29 (M): H 7.279 7.279 7.866 -0.587 RESID 30 (Q): N 114.048 114.048 117.845 -3.797 RESID 30 (Q): HA 4.120 4.120 4.068 0.052 RESID 30 (Q): C 176.520 176.520 177.990 -1.470 RESID 30 (Q): CA 56.935 56.935 58.137 -1.202 RESID 30 (Q): CB 28.342 28.342 28.555 -0.213 RESID 30 (Q): H 7.138 7.138 7.753 -0.615 RESID 31 (Y): N 117.000 117.000 121.570 -4.570 RESID 31 (Y): HA 4.483 4.483 4.366 0.117 RESID 31 (Y): C 176.095 176.095 175.402 0.693 RESID 31 (Y): CA 58.425 58.425 59.891 -1.466 RESID 31 (Y): CB 38.492 38.492 39.642 -1.150 RESID 31 (Y): H 7.764 7.764 7.976 -0.212 RESID 32 (L): N 120.517 120.517 121.088 -0.571 RESID 32 (L): HA 2.906 2.906 4.764 -1.858 RESID 32 (L): C 174.141 174.141 174.391 -0.250 RESID 32 (L): CA 52.337 52.337 51.022 1.315 RESID 32 (L): CB 42.269 42.269 42.927 -0.658 RESID 32 (L): H 7.368 7.368 8.068 -0.700 RESID 34 (Q): HA 4.547 4.547 4.000 0.547 RESID 34 (Q): CB 32.286 32.286 29.254 3.032 RESID 35 (H): N 124.090 124.090 119.784 4.306 RESID 35 (H): HA 4.472 4.472 4.258 0.214 RESID 35 (H): C 177.836 177.836 177.838 -0.002 RESID 35 (H): CA 59.366 59.366 60.081 -0.715 RESID 35 (H): CB 29.512 29.512 29.007 0.505 RESID 35 (H): H 8.869 8.869 8.768 0.101 RESID 36 (T): N 119.182 119.182 116.253 2.929 RESID 36 (T): HA 3.946 3.946 4.095 -0.149 RESID 36 (T): C 176.029 176.029 176.836 -0.807 RESID 36 (T): CA 66.606 66.606 66.535 0.071 RESID 36 (T): CB 68.598 68.598 68.610 -0.012 RESID 36 (T): H 7.138 7.138 8.308 -1.170 RESID 37 (I): N 122.903 122.903 121.529 1.374 RESID 37 (I): HA 3.562 3.562 3.780 -0.218 RESID 37 (I): C 177.685 177.685 177.865 -0.180 RESID 37 (I): CA 65.667 65.667 64.225 1.442 RESID 37 (I): CB 38.204 38.204 37.591 0.613 RESID 37 (I): H 7.193 7.193 7.607 -0.414 RESID 38 (E): N 118.719 118.719 120.118 -1.399 RESID 38 (E): HA 4.049 4.049 3.935 0.114 RESID 38 (E): C 179.575 179.575 178.792 0.783 RESID 38 (E): CA 59.745 59.745 60.008 -0.263 RESID 38 (E): CB 29.441 29.441 29.701 -0.260 RESID 38 (E): H 8.578 8.578 8.649 -0.071 RESID 39 (T): N 116.297 116.297 117.391 -1.094 RESID 39 (T): HA 3.936 3.936 4.017 -0.081 RESID 39 (T): C 176.203 176.203 176.701 -0.498 RESID 39 (T): CA 66.989 66.989 66.980 0.009 RESID 39 (T): CB 68.845 68.845 68.574 0.271 RESID 39 (T): H 8.124 8.124 8.581 -0.457 RESID 40 (Y): N 123.453 123.453 122.422 1.031 RESID 40 (Y): HA 4.223 4.223 4.117 0.106 RESID 40 (Y): C 178.058 178.058 176.905 1.153 RESID 40 (Y): CA 61.902 61.902 62.620 -0.718 RESID 40 (Y): CB 38.583 38.583 38.519 0.064 RESID 40 (Y): H 7.730 7.730 8.538 -0.808 RESID 41 (R): N 119.944 119.944 118.660 1.284 RESID 41 (R): HA 3.802 3.802 3.905 -0.103 RESID 41 (R): C 179.552 179.552 178.658 0.894 RESID 41 (R): CA 60.487 60.487 59.870 0.617 RESID 41 (R): CB 30.078 30.078 30.089 -0.011 RESID 41 (R): H 8.635 8.635 7.851 0.784 RESID 42 (Q): N 119.455 119.455 117.750 1.705 RESID 42 (Q): HA 4.083 4.083 3.984 0.099 RESID 42 (Q): C 178.700 178.700 178.684 0.016 RESID 42 (Q): CA 58.828 58.828 58.816 0.012 RESID 42 (Q): CB 28.352 28.352 28.119 0.233 RESID 42 (Q): H 8.225 8.225 8.449 -0.224 RESID 43 (Q): N 118.905 118.905 119.852 -0.947 RESID 43 (Q): HA 4.088 4.088 3.941 0.147 RESID 43 (Q): C 178.664 178.664 178.718 -0.054 RESID 43 (Q): CA 58.347 58.347 58.815 -0.467 RESID 43 (Q): CB 28.179 28.179 28.217 -0.038 RESID 43 (Q): H 7.894 7.894 8.167 -0.273 RESID 44 (Q): N 117.762 117.762 118.209 -0.447 RESID 44 (Q): HA 3.947 3.947 4.113 -0.166 RESID 44 (Q): C 178.320 178.320 178.437 -0.117 RESID 44 (Q): CA 57.285 57.285 58.204 -0.919 RESID 44 (Q): CB 28.161 28.161 28.553 -0.392 RESID 44 (Q): H 8.034 8.034 7.660 0.374 RESID 45 (Q): N 119.382 119.382 121.619 -2.237 RESID 45 (Q): HA 4.191 4.191 4.031 0.160 RESID 45 (Q): C 177.742 177.742 178.216 -0.474 RESID 45 (Q): CA 58.171 58.171 59.143 -0.972 RESID 45 (Q): CB 28.493 28.493 28.625 -0.132 RESID 45 (Q): H 7.997 7.997 8.770 -0.773 RESID 46 (Q): N 118.664 118.664 118.892 -0.228 RESID 46 (Q): HA 4.196 4.196 3.872 0.324 RESID 46 (Q): C 177.540 177.540 177.964 -0.424 RESID 46 (Q): CA 57.685 57.685 58.897 -1.212 RESID 46 (Q): CB 28.743 28.743 28.283 0.460 RESID 46 (Q): H 7.870 7.870 8.259 -0.389 RESID 47 (Q): N 118.622 118.622 118.123 0.499 RESID 47 (Q): C 177.073 177.073 178.555 -1.482 RESID 47 (Q): CA 57.328 57.328 58.586 -1.258 RESID 47 (Q): CB 28.925 28.925 28.601 0.324 RESID 47 (Q): H 8.043 8.043 7.719 0.324 RESID 48 (H): HA 4.573 4.573 4.204 0.369 RESID 48 (H): C 176.277 176.277 177.510 -1.233 RESID 48 (H): CA 57.913 57.913 59.035 -1.122 RESID 48 (H): CB 30.219 30.219 30.009 0.210 RESID 49 (Q): N 119.554 119.554 118.186 1.368 RESID 49 (Q): HA 4.215 4.215 3.697 0.518 RESID 49 (Q): C 176.896 176.896 178.517 -1.621 RESID 49 (Q): CA 57.545 57.545 58.546 -1.001 RESID 49 (Q): CB 28.874 28.874 28.315 0.559 RESID 49 (Q): H 8.117 8.117 8.503 -0.386 RESID 50 (H): N 118.665 118.665 118.428 0.237 RESID 50 (H): HA 4.548 4.548 4.343 0.205 RESID 50 (H): C 176.265 176.265 176.971 -0.706 RESID 50 (H): CA 57.300 57.300 58.908 -1.608 RESID 50 (H): CB 30.189 30.189 29.875 0.314 RESID 50 (H): H 8.138 8.138 7.640 0.498 RESID 51 (L): N 121.208 121.208 118.185 3.023 RESID 51 (L): HA 4.170 4.170 4.432 -0.262 RESID 51 (L): C 177.627 177.627 176.798 0.829 RESID 51 (L): CA 56.203 56.203 54.405 1.798 RESID 51 (L): CB 42.144 42.144 41.487 0.657 RESID 51 (L): H 7.809 7.809 7.819 -0.010 RESID 52 (L): N 120.700 120.700 118.777 1.923 RESID 52 (L): HA 4.178 4.178 4.016 0.162 RESID 52 (L): C 177.799 177.799 177.025 0.774 RESID 52 (L): CA 55.993 55.993 55.438 0.555 RESID 52 (L): CB 42.118 42.118 42.478 -0.360 RESID 52 (L): H 7.924 7.924 7.164 0.760 RESID 53 (Q): N 119.631 119.631 118.380 1.251 RESID 53 (Q): HA 4.215 4.215 4.207 0.008 RESID 53 (Q): C 176.327 176.327 176.161 0.166 RESID 53 (Q): CA 56.492 56.492 55.888 0.605 RESID 53 (Q): CB 29.202 29.202 27.793 1.409 RESID 53 (Q): H 7.986 7.986 8.120 -0.134 RESID 54 (K): N 121.278 121.278 123.251 -1.973 RESID 54 (K): HA 4.227 4.227 4.128 0.099 RESID 54 (K): C 176.812 176.812 176.699 0.113 RESID 54 (K): CA 56.680 56.680 57.215 -0.535 RESID 54 (K): CB 32.898 32.898 32.709 0.189 RESID 54 (K): H 8.053 8.053 8.127 -0.074 RESID 55 (Q): N 120.539 120.539 118.926 1.613 RESID 55 (Q): HA 4.322 4.322 4.062 0.260 RESID 55 (Q): C 176.291 176.291 174.638 1.653 RESID 55 (Q): CA 56.199 56.199 55.909 0.290 RESID 55 (Q): CB 29.392 29.392 28.464 0.928 RESID 55 (Q): H 8.249 8.249 8.202 0.047 RESID 56 (T): N 114.334 114.334 115.569 -1.235 RESID 56 (T): HA 4.347 4.347 4.139 0.208 RESID 56 (T): C 174.526 174.526 173.353 1.173 RESID 56 (T): CA 62.075 62.075 63.044 -0.969 RESID 56 (T): CB 69.852 69.852 68.563 1.289 RESID 56 (T): H 8.063 8.063 8.162 -0.099 RESID 57 (S): N 117.856 117.856 116.570 1.286 RESID 57 (S): HA 4.502 4.502 4.728 -0.226 RESID 57 (S): C 174.275 174.275 172.289 1.986 RESID 57 (S): CA 58.405 58.405 58.041 0.364 RESID 57 (S): CB 63.949 63.949 64.079 -0.130 RESID 57 (S): H 8.163 8.163 7.956 0.207 RESID 58 (I): N 122.144 122.144 123.776 -1.632 RESID 58 (I): HA 4.194 4.194 4.492 -0.298 RESID 58 (I): C 176.006 176.006 173.843 2.163 RESID 58 (I): CA 61.275 61.275 61.300 -0.025 RESID 58 (I): CB 38.820 38.820 40.184 -1.364 RESID 58 (I): H 8.049 8.049 8.078 -0.029 RESID 59 (Q): N 124.842 124.842 124.546 0.296 RESID 59 (Q): HA 4.416 4.416 4.742 -0.326 RESID 59 (Q): C 174.974 174.974 174.574 0.400 RESID 59 (Q): CA 55.845 55.845 55.092 0.753 RESID 59 (Q): CB 29.748 29.748 30.691 -0.943 RESID 59 (Q): H 8.327 8.327 8.585 -0.258 N HA C CA CB H RESID 3 (D): 1.977 0.012 0.119 1.039 1.296 -0.027 RESID 4 (E): -0.650 0.031 -0.933 0.022 1.457 0.326 RESID 5 (L): -2.593 0.276 -0.763 -0.194 0.874 -0.384 RESID 6 (L): -1.151 -0.031 -1.125 -0.331 1.450 0.414 RESID 7 (Y): -5.526 0.368 0.337 0.098 -0.284 0.158 RESID 8 (L): 0.239 0.357 -0.949 -0.846 2.200 0.691 RESID 9 (P): ----- -0.087 1.015 -0.845 0.215 ----- RESID 10 (V): 0.950 -0.226 -1.257 0.703 0.590 1.087 RESID 11 (R): 2.955 0.011 1.106 -0.210 0.049 0.437 RESID 12 (G): 4.097 ----- -0.425 -0.329 ----- 0.391 RESID 13 (R): 3.302 -0.323 -0.422 0.753 -0.831 0.183 RESID 14 (E): 0.995 -0.207 1.178 0.645 -0.100 0.021 RESID 15 (T): 1.861 -0.216 -0.565 -0.626 -0.688 -0.290 RESID 16 (Y): 0.384 -0.297 -1.511 2.122 0.411 0.079 RESID 17 (E): -2.418 0.133 0.791 0.483 -0.234 0.966 RESID 18 (M): -1.628 0.217 -0.291 -0.396 0.004 -0.564 RESID 19 (L): -2.630 -0.101 -0.591 -0.374 0.052 0.027 RESID 20 (L): 1.223 -0.006 -0.127 0.700 0.366 0.309 RESID 21 (E): -1.822 0.159 0.561 -0.058 -0.476 -1.046 RESID 22 (I): -3.110 0.060 -0.105 -0.548 0.016 -0.613 RESID 23 (K): 2.505 -0.188 -1.483 0.778 0.388 0.935 RESID 24 (E): -1.493 0.227 -1.100 0.070 0.336 -0.131 RESID 25 (S): -2.393 0.040 -1.238 0.671 0.232 -0.283 RESID 26 (L): 0.141 -0.065 2.091 0.537 0.736 -0.410 RESID 27 (E): -1.995 0.015 1.098 0.054 0.045 0.393 RESID 28 (L): 0.719 -0.035 -0.597 -0.764 0.002 0.194 RESID 29 (M): -0.815 -0.188 0.078 0.236 0.936 -0.587 RESID 30 (Q): -3.797 0.052 -1.470 -1.202 -0.213 -0.615 RESID 31 (Y): -4.570 0.117 0.693 -1.466 -1.150 -0.212 RESID 32 (L): -0.571 -1.858 -0.250 1.315 -0.658 -0.700 RESID 34 (Q): ----- 0.547 ----- ----- 3.032 ----- RESID 35 (H): 4.306 0.214 -0.002 -0.715 0.505 0.101 RESID 36 (T): 2.929 -0.149 -0.807 0.071 -0.012 -1.170 RESID 37 (I): 1.374 -0.218 -0.180 1.442 0.613 -0.414 RESID 38 (E): -1.399 0.114 0.783 -0.263 -0.260 -0.071 RESID 39 (T): -1.094 -0.081 -0.498 0.009 0.271 -0.457 RESID 40 (Y): 1.031 0.106 1.153 -0.718 0.064 -0.808 RESID 41 (R): 1.284 -0.103 0.894 0.617 -0.011 0.784 RESID 42 (Q): 1.705 0.099 0.016 0.012 0.233 -0.224 RESID 43 (Q): -0.947 0.147 -0.054 -0.467 -0.038 -0.273 RESID 44 (Q): -0.447 -0.166 -0.117 -0.919 -0.392 0.374 RESID 45 (Q): -2.237 0.160 -0.474 -0.972 -0.132 -0.773 RESID 46 (Q): -0.228 0.324 -0.424 -1.212 0.460 -0.389 RESID 47 (Q): 0.499 ----- -1.482 -1.258 0.324 0.324 RESID 48 (H): ----- 0.369 -1.233 -1.122 0.210 ----- RESID 49 (Q): 1.368 0.518 -1.621 -1.001 0.559 -0.386 RESID 50 (H): 0.237 0.205 -0.706 -1.608 0.314 0.498 RESID 51 (L): 3.023 -0.262 0.829 1.798 0.657 -0.010 RESID 52 (L): 1.923 0.162 0.774 0.555 -0.360 0.760 RESID 53 (Q): 1.251 0.008 0.166 0.605 1.409 -0.134 RESID 54 (K): -1.973 0.099 0.113 -0.535 0.189 -0.074 RESID 55 (Q): 1.613 0.260 1.653 0.290 0.928 0.047 RESID 56 (T): -1.235 0.208 1.173 -0.969 1.289 -0.099 RESID 57 (S): 1.286 -0.226 1.986 0.364 -0.130 0.207 RESID 58 (I): -1.632 -0.298 2.163 -0.025 -1.364 -0.029 RESID 59 (Q): 0.296 -0.326 0.400 0.753 -0.943 -0.258 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 54 Average Difference: 0.054 +/- 2.140 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 57 Average Difference: -0.006 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 56 Average Difference: 0.031 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 56 Average Difference: 0.080 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 56 Average Difference: -0.267 +/- 0.767 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 54 Average Difference: 0.034 +/- 0.499 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 122.437 -1.161 RESID 2 (D): HA 4.683 4.683 4.699 -0.016 RESID 2 (D): C 175.828 175.828 176.604 -0.776 RESID 2 (D): CA 54.685 54.685 53.983 0.702 RESID 2 (D): CB 40.974 40.974 41.186 -0.212 RESID 2 (D): H 8.555 8.555 8.540 0.015 RESID 3 (D): N 119.296 119.296 119.610 -0.314 RESID 3 (D): HA 4.580 4.580 4.535 0.045 RESID 3 (D): C 175.884 175.884 176.474 -0.590 RESID 3 (D): CA 54.119 54.119 54.345 -0.226 RESID 3 (D): CB 41.305 41.305 41.369 -0.064 RESID 3 (D): H 8.004 8.004 8.143 -0.139 RESID 4 (E): N 120.922 120.922 120.563 0.359 RESID 4 (E): HA 4.135 4.135 4.164 -0.029 RESID 4 (E): C 174.979 174.979 175.869 -0.890 RESID 4 (E): CA 56.871 56.871 56.388 0.483 RESID 4 (E): CB 30.780 30.780 29.593 1.187 RESID 4 (E): H 7.945 7.945 8.048 -0.103 RESID 5 (L): N 124.551 124.551 127.804 -3.253 RESID 5 (L): HA 4.539 4.539 4.319 0.220 RESID 5 (L): C 175.305 175.305 176.230 -0.925 RESID 5 (L): CA 54.871 54.871 55.159 -0.288 RESID 5 (L): CB 42.841 42.841 42.182 0.659 RESID 5 (L): H 8.042 8.042 8.460 -0.418 RESID 6 (L): N 127.945 127.945 128.714 -0.769 RESID 6 (L): HA 4.512 4.512 4.640 -0.128 RESID 6 (L): C 174.919 174.919 175.806 -0.887 RESID 6 (L): CA 53.517 53.517 54.224 -0.707 RESID 6 (L): CB 45.589 45.589 44.569 1.020 RESID 6 (L): H 8.799 8.799 8.156 0.643 RESID 7 (Y): N 117.176 117.176 120.768 -3.592 RESID 7 (Y): HA 5.157 5.157 4.792 0.365 RESID 7 (Y): C 175.335 175.335 174.961 0.374 RESID 7 (Y): CA 57.432 57.432 57.659 -0.227 RESID 7 (Y): CB 40.944 40.944 39.823 1.121 RESID 7 (Y): H 8.583 8.583 8.530 0.053 RESID 8 (L): N 128.094 128.094 127.934 0.160 RESID 8 (L): HA 5.152 5.152 4.832 0.320 RESID 8 (L): C 173.946 173.946 175.242 -1.296 RESID 8 (L): CA 51.618 51.618 52.352 -0.734 RESID 8 (L): CB 45.412 45.412 42.584 2.828 RESID 8 (L): H 9.308 9.308 8.564 0.744 RESID 9 (P): HA 4.527 4.527 4.653 -0.126 RESID 9 (P): C 176.758 176.758 175.786 0.972 RESID 9 (P): CA 62.090 62.090 63.118 -1.028 RESID 9 (P): CB 31.873 31.873 31.473 0.400 RESID 10 (V): N 124.047 124.047 124.271 -0.224 RESID 10 (V): HA 4.209 4.209 4.471 -0.262 RESID 10 (V): C 173.446 173.446 175.030 -1.584 RESID 10 (V): CA 61.618 61.618 60.985 0.633 RESID 10 (V): CB 35.669 35.669 35.598 0.071 RESID 10 (V): H 9.193 9.193 8.195 0.998 RESID 11 (R): N 127.433 127.433 123.476 3.957 RESID 11 (R): HA 4.699 4.699 4.719 -0.020 RESID 11 (R): C 176.092 176.092 175.196 0.896 RESID 11 (R): CA 55.367 55.367 55.654 -0.287 RESID 11 (R): CB 30.605 30.605 30.629 -0.024 RESID 11 (R): H 9.053 9.053 8.691 0.362 RESID 12 (G): N 115.279 115.279 112.094 3.185 RESID 12 (G): C 173.823 173.823 174.174 -0.351 RESID 12 (G): CA 44.951 44.951 45.368 -0.417 RESID 12 (G): H 8.614 8.614 8.377 0.237 RESID 13 (R): N 125.500 125.500 124.550 0.950 RESID 13 (R): HA 3.852 3.852 4.103 -0.251 RESID 13 (R): C 177.793 177.793 177.473 0.320 RESID 13 (R): CA 59.204 59.204 58.746 0.458 RESID 13 (R): CB 29.767 29.767 30.338 -0.571 RESID 13 (R): H 8.774 8.774 8.763 0.011 RESID 14 (E): N 119.254 119.254 117.981 1.273 RESID 14 (E): HA 4.082 4.082 4.261 -0.179 RESID 14 (E): C 179.794 179.794 178.775 1.019 RESID 14 (E): CA 60.362 60.362 59.673 0.688 RESID 14 (E): CB 28.959 28.959 29.135 -0.176 RESID 14 (E): H 8.888 8.888 8.967 -0.079 RESID 15 (T): N 117.699 117.699 116.514 1.185 RESID 15 (T): HA 3.784 3.784 4.060 -0.276 RESID 15 (T): C 175.457 175.457 176.223 -0.766 RESID 15 (T): CA 66.498 66.498 66.442 0.056 RESID 15 (T): CB 67.813 67.813 68.590 -0.777 RESID 15 (T): H 7.958 7.958 8.063 -0.105 RESID 16 (Y): N 122.365 122.365 122.677 -0.312 RESID 16 (Y): HA 3.742 3.742 3.978 -0.236 RESID 16 (Y): C 175.895 175.895 177.366 -1.471 RESID 16 (Y): CA 63.096 63.096 62.003 1.093 RESID 16 (Y): CB 39.224 39.224 38.599 0.625 RESID 16 (Y): H 8.042 8.042 8.599 -0.557 RESID 17 (E): N 116.940 116.940 118.208 -1.268 RESID 17 (E): HA 3.827 3.827 3.867 -0.040 RESID 17 (E): C 179.448 179.448 179.031 0.417 RESID 17 (E): CA 59.879 59.879 59.440 0.439 RESID 17 (E): CB 29.245 29.245 29.198 0.047 RESID 17 (E): H 8.713 8.713 8.007 0.706 RESID 18 (M): N 118.965 118.965 119.689 -0.724 RESID 18 (M): HA 4.291 4.291 4.133 0.158 RESID 18 (M): C 178.050 178.050 178.556 -0.506 RESID 18 (M): CA 58.815 58.815 58.986 -0.172 RESID 18 (M): CB 32.736 32.736 32.658 0.077 RESID 18 (M): H 7.505 7.505 8.021 -0.516 RESID 19 (L): N 117.499 117.499 120.036 -2.537 RESID 19 (L): HA 3.823 3.823 4.009 -0.186 RESID 19 (L): C 178.443 178.443 179.475 -1.032 RESID 19 (L): CA 57.561 57.561 58.219 -0.658 RESID 19 (L): CB 41.755 41.755 41.235 0.520 RESID 19 (L): H 8.151 8.151 8.406 -0.255 RESID 20 (L): N 120.873 120.873 120.399 0.474 RESID 20 (L): HA 3.764 3.764 3.758 0.006 RESID 20 (L): C 178.475 178.475 178.798 -0.323 RESID 20 (L): CA 58.702 58.702 58.098 0.604 RESID 20 (L): CB 41.865 41.865 40.334 1.531 RESID 20 (L): H 8.649 8.649 8.384 0.265 RESID 21 (E): N 118.433 118.433 119.593 -1.160 RESID 21 (E): HA 4.061 4.061 3.947 0.114 RESID 21 (E): C 179.572 179.572 179.643 -0.071 RESID 21 (E): CA 59.700 59.700 59.998 -0.298 RESID 21 (E): CB 29.294 29.294 29.633 -0.339 RESID 21 (E): H 7.379 7.379 8.186 -0.807 RESID 22 (I): N 116.978 116.978 119.316 -2.338 RESID 22 (I): HA 3.715 3.715 3.760 -0.045 RESID 22 (I): C 177.909 177.909 177.854 0.055 RESID 22 (I): CA 64.520 64.520 64.877 -0.357 RESID 22 (I): CB 37.912 37.912 37.704 0.208 RESID 22 (I): H 7.649 7.649 8.238 -0.589 RESID 23 (K): N 122.631 122.631 120.911 1.720 RESID 23 (K): HA 3.708 3.708 3.927 -0.219 RESID 23 (K): C 177.322 177.322 178.702 -1.380 RESID 23 (K): CA 60.543 60.543 60.105 0.438 RESID 23 (K): CB 32.495 32.495 32.238 0.257 RESID 23 (K): H 9.094 9.094 7.790 1.304 RESID 24 (E): N 117.756 117.756 118.730 -0.974 RESID 24 (E): HA 4.241 4.241 4.087 0.154 RESID 24 (E): C 177.755 177.755 178.864 -1.109 RESID 24 (E): CA 59.767 59.767 59.190 0.577 RESID 24 (E): CB 29.767 29.767 29.256 0.511 RESID 24 (E): H 8.320 8.320 8.332 -0.012 RESID 25 (S): N 114.010 114.010 116.079 -2.069 RESID 25 (S): HA 4.174 4.174 4.189 -0.015 RESID 25 (S): C 175.840 175.840 176.596 -0.756 RESID 25 (S): CA 62.272 62.272 61.998 0.274 RESID 25 (S): CB 63.277 63.277 63.017 0.260 RESID 25 (S): H 7.425 7.425 8.178 -0.753 RESID 26 (L): N 122.202 122.202 122.026 0.176 RESID 26 (L): HA 4.045 4.045 4.058 -0.013 RESID 26 (L): C 180.418 180.418 178.737 1.681 RESID 26 (L): CA 57.999 57.999 57.881 0.118 RESID 26 (L): CB 42.710 42.710 41.189 1.521 RESID 26 (L): H 7.625 7.625 7.620 0.005 RESID 27 (E): N 118.591 118.591 119.522 -0.931 RESID 27 (E): HA 4.079 4.079 4.026 0.053 RESID 27 (E): C 180.128 180.128 179.543 0.585 RESID 27 (E): CA 59.636 59.636 59.731 -0.095 RESID 27 (E): CB 29.557 29.557 29.491 0.066 RESID 27 (E): H 8.593 8.593 8.083 0.510 RESID 28 (L): N 119.793 119.793 120.703 -0.910 RESID 28 (L): HA 3.967 3.967 4.217 -0.250 RESID 28 (L): C 178.567 178.567 179.103 -0.536 RESID 28 (L): CA 57.289 57.289 58.124 -0.835 RESID 28 (L): CB 41.847 41.847 41.398 0.449 RESID 28 (L): H 8.468 8.468 8.544 -0.076 RESID 29 (M): N 115.804 115.804 117.271 -1.467 RESID 29 (M): HA 3.928 3.928 4.004 -0.076 RESID 29 (M): C 177.907 177.907 177.600 0.307 RESID 29 (M): CA 58.463 58.463 58.467 -0.004 RESID 29 (M): CB 33.047 33.047 32.212 0.835 RESID 29 (M): H 7.279 7.279 8.152 -0.873 RESID 30 (Q): N 114.048 114.048 116.146 -2.098 RESID 30 (Q): HA 4.120 4.120 4.140 -0.020 RESID 30 (Q): C 176.520 176.520 177.667 -1.147 RESID 30 (Q): CA 56.935 56.935 57.497 -0.562 RESID 30 (Q): CB 28.342 28.342 29.506 -1.164 RESID 30 (Q): H 7.138 7.138 7.538 -0.400 RESID 31 (Y): N 117.000 117.000 118.248 -1.248 RESID 31 (Y): HA 4.483 4.483 4.351 0.132 RESID 31 (Y): C 176.095 176.095 176.610 -0.515 RESID 31 (Y): CA 58.425 58.425 60.129 -1.704 RESID 31 (Y): CB 38.492 38.492 39.271 -0.779 RESID 31 (Y): H 7.764 7.764 7.850 -0.086 RESID 32 (L): N 120.517 120.517 119.195 1.322 RESID 32 (L): HA 2.906 2.906 4.726 -1.820 RESID 32 (L): C 174.141 174.141 174.959 -0.818 RESID 32 (L): CA 52.337 52.337 52.370 -0.033 RESID 32 (L): CB 42.269 42.269 41.118 1.151 RESID 32 (L): H 7.368 7.368 7.865 -0.497 RESID 34 (Q): HA 4.547 4.547 4.030 0.517 RESID 34 (Q): CB 32.286 32.286 28.275 4.011 RESID 35 (H): N 124.090 124.090 118.128 5.962 RESID 35 (H): HA 4.472 4.472 4.192 0.280 RESID 35 (H): C 177.836 177.836 177.757 0.079 RESID 35 (H): CA 59.366 59.366 59.514 -0.148 RESID 35 (H): CB 29.512 29.512 29.814 -0.302 RESID 35 (H): H 8.869 8.869 8.631 0.238 RESID 36 (T): N 119.182 119.182 114.230 4.952 RESID 36 (T): HA 3.946 3.946 4.166 -0.220 RESID 36 (T): C 176.029 176.029 176.457 -0.428 RESID 36 (T): CA 66.606 66.606 66.383 0.223 RESID 36 (T): CB 68.598 68.598 68.394 0.204 RESID 36 (T): H 7.138 7.138 8.059 -0.921 RESID 37 (I): N 122.903 122.903 121.789 1.114 RESID 37 (I): HA 3.562 3.562 3.924 -0.362 RESID 37 (I): C 177.685 177.685 177.920 -0.235 RESID 37 (I): CA 65.667 65.667 63.481 2.186 RESID 37 (I): CB 38.204 38.204 36.639 1.565 RESID 37 (I): H 7.193 7.193 7.913 -0.720 RESID 38 (E): N 118.719 118.719 120.856 -2.137 RESID 38 (E): HA 4.049 4.049 3.958 0.091 RESID 38 (E): C 179.575 179.575 179.378 0.197 RESID 38 (E): CA 59.745 59.745 59.887 -0.142 RESID 38 (E): CB 29.441 29.441 29.737 -0.296 RESID 38 (E): H 8.578 8.578 8.463 0.115 RESID 39 (T): N 116.297 116.297 116.339 -0.042 RESID 39 (T): HA 3.936 3.936 4.031 -0.095 RESID 39 (T): C 176.203 176.203 176.350 -0.147 RESID 39 (T): CA 66.989 66.989 67.087 -0.098 RESID 39 (T): CB 68.845 68.845 68.682 0.163 RESID 39 (T): H 8.124 8.124 7.865 0.259 RESID 40 (Y): N 123.453 123.453 122.614 0.839 RESID 40 (Y): HA 4.223 4.223 4.078 0.145 RESID 40 (Y): C 178.058 178.058 177.507 0.551 RESID 40 (Y): CA 61.902 61.902 61.220 0.682 RESID 40 (Y): CB 38.583 38.583 38.220 0.363 RESID 40 (Y): H 7.730 7.730 8.677 -0.947 RESID 41 (R): N 119.944 119.944 119.083 0.861 RESID 41 (R): HA 3.802 3.802 3.699 0.103 RESID 41 (R): C 179.552 179.552 178.842 0.710 RESID 41 (R): CA 60.487 60.487 59.549 0.938 RESID 41 (R): CB 30.078 30.078 29.906 0.172 RESID 41 (R): H 8.635 8.635 8.322 0.313 RESID 42 (Q): N 119.455 119.455 119.874 -0.419 RESID 42 (Q): HA 4.083 4.083 3.887 0.196 RESID 42 (Q): C 178.700 178.700 178.299 0.401 RESID 42 (Q): CA 58.828 58.828 59.194 -0.367 RESID 42 (Q): CB 28.352 28.352 28.559 -0.207 RESID 42 (Q): H 8.225 8.225 8.272 -0.047 RESID 43 (Q): N 118.905 118.905 118.689 0.216 RESID 43 (Q): HA 4.088 4.088 3.945 0.143 RESID 43 (Q): C 178.664 178.664 178.644 0.020 RESID 43 (Q): CA 58.347 58.347 58.709 -0.362 RESID 43 (Q): CB 28.179 28.179 28.070 0.109 RESID 43 (Q): H 7.894 7.894 8.499 -0.605 RESID 44 (Q): N 117.762 117.762 119.141 -1.379 RESID 44 (Q): HA 3.947 3.947 3.736 0.211 RESID 44 (Q): C 178.320 178.320 178.211 0.109 RESID 44 (Q): CA 57.285 57.285 58.803 -1.518 RESID 44 (Q): CB 28.161 28.161 28.234 -0.073 RESID 44 (Q): H 8.034 8.034 8.144 -0.110 RESID 45 (Q): N 119.382 119.382 119.527 -0.145 RESID 45 (Q): HA 4.191 4.191 4.054 0.137 RESID 45 (Q): C 177.742 177.742 178.652 -0.910 RESID 45 (Q): CA 58.171 58.171 58.722 -0.551 RESID 45 (Q): CB 28.493 28.493 28.625 -0.133 RESID 45 (Q): H 7.997 7.997 7.918 0.079 RESID 46 (Q): N 118.664 118.664 119.278 -0.614 RESID 46 (Q): HA 4.196 4.196 3.726 0.470 RESID 46 (Q): C 177.540 177.540 178.406 -0.866 RESID 46 (Q): CA 57.685 57.685 58.857 -1.172 RESID 46 (Q): CB 28.743 28.743 28.419 0.324 RESID 46 (Q): H 7.870 7.870 8.434 -0.564 RESID 47 (Q): N 118.622 118.622 116.489 2.133 RESID 47 (Q): C 177.073 177.073 178.424 -1.351 RESID 47 (Q): CA 57.328 57.328 58.164 -0.836 RESID 47 (Q): CB 28.925 28.925 28.209 0.716 RESID 47 (Q): H 8.043 8.043 8.352 -0.309 RESID 48 (H): HA 4.573 4.573 4.208 0.365 RESID 48 (H): C 176.277 176.277 177.640 -1.363 RESID 48 (H): CA 57.913 57.913 59.182 -1.269 RESID 48 (H): CB 30.219 30.219 29.814 0.405 RESID 49 (Q): N 119.554 119.554 118.643 0.911 RESID 49 (Q): HA 4.215 4.215 3.955 0.260 RESID 49 (Q): C 176.896 176.896 178.586 -1.690 RESID 49 (Q): CA 57.545 57.545 59.316 -1.771 RESID 49 (Q): CB 28.874 28.874 28.402 0.472 RESID 49 (Q): H 8.117 8.117 7.839 0.278 RESID 50 (H): N 118.665 118.665 117.808 0.857 RESID 50 (H): HA 4.548 4.548 4.480 0.068 RESID 50 (H): C 176.265 176.265 177.403 -1.138 RESID 50 (H): CA 57.300 57.300 58.001 -0.701 RESID 50 (H): CB 30.189 30.189 29.895 0.294 RESID 50 (H): H 8.138 8.138 8.265 -0.127 RESID 51 (L): N 121.208 121.208 118.964 2.244 RESID 51 (L): HA 4.170 4.170 4.207 -0.037 RESID 51 (L): C 177.627 177.627 177.999 -0.372 RESID 51 (L): CA 56.203 56.203 56.114 0.089 RESID 51 (L): CB 42.144 42.144 42.459 -0.315 RESID 51 (L): H 7.809 7.809 7.573 0.236 RESID 52 (L): N 120.700 120.700 118.837 1.863 RESID 52 (L): HA 4.178 4.178 4.045 0.133 RESID 52 (L): C 177.799 177.799 177.981 -0.182 RESID 52 (L): CA 55.993 55.993 57.203 -1.210 RESID 52 (L): CB 42.118 42.118 42.099 0.019 RESID 52 (L): H 7.924 7.924 7.565 0.359 RESID 53 (Q): N 119.631 119.631 118.056 1.575 RESID 53 (Q): HA 4.215 4.215 4.254 -0.039 RESID 53 (Q): C 176.327 176.327 175.393 0.934 RESID 53 (Q): CA 56.492 56.492 56.699 -0.207 RESID 53 (Q): CB 29.202 29.202 29.421 -0.218 RESID 53 (Q): H 7.986 7.986 8.041 -0.055 RESID 54 (K): N 121.278 121.278 119.851 1.427 RESID 54 (K): HA 4.227 4.227 4.493 -0.266 RESID 54 (K): C 176.812 176.812 175.567 1.245 RESID 54 (K): CA 56.680 56.680 55.728 0.952 RESID 54 (K): CB 32.898 32.898 32.223 0.675 RESID 54 (K): H 8.053 8.053 8.511 -0.458 RESID 55 (Q): N 120.539 120.539 119.013 1.526 RESID 55 (Q): HA 4.322 4.322 4.648 -0.326 RESID 55 (Q): C 176.291 176.291 174.667 1.624 RESID 55 (Q): CA 56.199 56.199 54.981 1.218 RESID 55 (Q): CB 29.392 29.392 32.336 -2.944 RESID 55 (Q): H 8.249 8.249 8.172 0.077 RESID 56 (T): N 114.334 114.334 113.503 0.831 RESID 56 (T): HA 4.347 4.347 4.415 -0.068 RESID 56 (T): C 174.526 174.526 174.387 0.139 RESID 56 (T): CA 62.075 62.075 61.487 0.588 RESID 56 (T): CB 69.852 69.852 69.556 0.296 RESID 56 (T): H 8.063 8.063 8.204 -0.141 RESID 57 (S): N 117.856 117.856 116.357 1.499 RESID 57 (S): HA 4.502 4.502 4.093 0.409 RESID 57 (S): C 174.275 174.275 173.773 0.502 RESID 57 (S): CA 58.405 58.405 58.338 0.067 RESID 57 (S): CB 63.949 63.949 63.389 0.560 RESID 57 (S): H 8.163 8.163 8.259 -0.096 RESID 58 (I): N 122.144 122.144 123.911 -1.767 RESID 58 (I): HA 4.194 4.194 4.297 -0.103 RESID 58 (I): C 176.006 176.006 174.086 1.920 RESID 58 (I): CA 61.275 61.275 61.426 -0.151 RESID 58 (I): CB 38.820 38.820 40.407 -1.587 RESID 58 (I): H 8.049 8.049 8.152 -0.103 RESID 59 (Q): N 124.842 124.842 125.750 -0.908 RESID 59 (Q): HA 4.416 4.416 5.082 -0.666 RESID 59 (Q): C 174.974 174.974 174.024 0.950 RESID 59 (Q): CA 55.845 55.845 55.479 0.366 RESID 59 (Q): CB 29.748 29.748 31.192 -1.444 RESID 59 (Q): H 8.327 8.327 8.873 -0.546 N HA C CA CB H RESID 3 (D): -0.314 0.045 -0.590 -0.226 -0.064 -0.139 RESID 4 (E): 0.359 -0.029 -0.890 0.483 1.187 -0.103 RESID 5 (L): -3.253 0.220 -0.925 -0.288 0.659 -0.418 RESID 6 (L): -0.769 -0.128 -0.887 -0.707 1.020 0.643 RESID 7 (Y): -3.592 0.365 0.374 -0.227 1.121 0.053 RESID 8 (L): 0.160 0.320 -1.296 -0.734 2.828 0.744 RESID 9 (P): ----- -0.126 0.972 -1.028 0.400 ----- RESID 10 (V): -0.224 -0.262 -1.584 0.633 0.071 0.998 RESID 11 (R): 3.957 -0.020 0.896 -0.287 -0.024 0.362 RESID 12 (G): 3.185 ----- -0.351 -0.417 ----- 0.237 RESID 13 (R): 0.950 -0.251 0.320 0.458 -0.571 0.011 RESID 14 (E): 1.273 -0.179 1.019 0.688 -0.176 -0.079 RESID 15 (T): 1.185 -0.276 -0.766 0.056 -0.777 -0.105 RESID 16 (Y): -0.312 -0.236 -1.471 1.093 0.625 -0.557 RESID 17 (E): -1.268 -0.040 0.417 0.439 0.047 0.706 RESID 18 (M): -0.724 0.158 -0.506 -0.172 0.077 -0.516 RESID 19 (L): -2.537 -0.186 -1.032 -0.658 0.520 -0.255 RESID 20 (L): 0.474 0.006 -0.323 0.604 1.531 0.265 RESID 21 (E): -1.160 0.114 -0.071 -0.298 -0.339 -0.807 RESID 22 (I): -2.338 -0.045 0.055 -0.357 0.208 -0.589 RESID 23 (K): 1.720 -0.219 -1.380 0.438 0.257 1.304 RESID 24 (E): -0.974 0.154 -1.109 0.577 0.511 -0.012 RESID 25 (S): -2.069 -0.015 -0.756 0.274 0.260 -0.753 RESID 26 (L): 0.176 -0.013 1.681 0.118 1.521 0.005 RESID 27 (E): -0.931 0.053 0.585 -0.095 0.066 0.510 RESID 28 (L): -0.910 -0.250 -0.536 -0.835 0.449 -0.076 RESID 29 (M): -1.467 -0.076 0.307 -0.004 0.835 -0.873 RESID 30 (Q): -2.098 -0.020 -1.147 -0.562 -1.164 -0.400 RESID 31 (Y): -1.248 0.132 -0.515 -1.704 -0.779 -0.086 RESID 32 (L): 1.322 -1.820 -0.818 -0.033 1.151 -0.497 RESID 34 (Q): ----- 0.517 ----- ----- 4.011 ----- RESID 35 (H): 5.962 0.280 0.079 -0.148 -0.302 0.238 RESID 36 (T): 4.952 -0.220 -0.428 0.223 0.204 -0.921 RESID 37 (I): 1.114 -0.362 -0.235 2.186 1.565 -0.720 RESID 38 (E): -2.137 0.091 0.197 -0.142 -0.296 0.115 RESID 39 (T): -0.042 -0.095 -0.147 -0.098 0.163 0.259 RESID 40 (Y): 0.839 0.145 0.551 0.682 0.363 -0.947 RESID 41 (R): 0.861 0.103 0.710 0.938 0.172 0.313 RESID 42 (Q): -0.419 0.196 0.401 -0.367 -0.207 -0.047 RESID 43 (Q): 0.216 0.143 0.020 -0.362 0.109 -0.605 RESID 44 (Q): -1.379 0.211 0.109 -1.518 -0.073 -0.110 RESID 45 (Q): -0.145 0.137 -0.910 -0.551 -0.133 0.079 RESID 46 (Q): -0.614 0.470 -0.866 -1.172 0.324 -0.564 RESID 47 (Q): 2.133 ----- -1.351 -0.836 0.716 -0.309 RESID 48 (H): ----- 0.365 -1.363 -1.269 0.405 ----- RESID 49 (Q): 0.911 0.260 -1.690 -1.771 0.472 0.278 RESID 50 (H): 0.857 0.068 -1.138 -0.701 0.294 -0.127 RESID 51 (L): 2.244 -0.037 -0.372 0.089 -0.315 0.236 RESID 52 (L): 1.863 0.133 -0.182 -1.210 0.019 0.359 RESID 53 (Q): 1.575 -0.039 0.934 -0.207 -0.218 -0.055 RESID 54 (K): 1.427 -0.266 1.245 0.952 0.675 -0.458 RESID 55 (Q): 1.526 -0.326 1.624 1.218 -2.944 0.077 RESID 56 (T): 0.831 -0.068 0.139 0.588 0.296 -0.141 RESID 57 (S): 1.499 0.409 0.502 0.067 0.560 -0.096 RESID 58 (I): -1.767 -0.103 1.920 -0.151 -1.587 -0.103 RESID 59 (Q): -0.908 -0.666 0.950 0.366 -1.444 -0.546 DATA CS_STAT_INFO N RMS: 1.871 ppm Count: 54 Average Difference: -0.163 +/- 1.882 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 57 Average Difference: 0.022 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 56 Average Difference: 0.186 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.758 ppm Count: 56 Average Difference: 0.094 +/- 0.759 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 56 Average Difference: -0.251 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 54 Average Difference: 0.078 +/- 0.478 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 122.419 -1.143 RESID 2 (D): HA 4.683 4.683 4.648 0.035 RESID 2 (D): C 175.828 175.828 175.739 0.089 RESID 2 (D): CA 54.685 54.685 54.613 0.072 RESID 2 (D): CB 40.974 40.974 40.442 0.532 RESID 2 (D): H 8.555 8.555 8.462 0.093 RESID 3 (D): N 119.296 119.296 119.100 0.196 RESID 3 (D): HA 4.580 4.580 4.567 0.013 RESID 3 (D): C 175.884 175.884 176.302 -0.418 RESID 3 (D): CA 54.119 54.119 54.606 -0.487 RESID 3 (D): CB 41.305 41.305 40.506 0.799 RESID 3 (D): H 8.004 8.004 7.744 0.260 RESID 4 (E): N 120.922 120.922 119.601 1.321 RESID 4 (E): HA 4.135 4.135 4.116 0.019 RESID 4 (E): C 174.979 174.979 175.997 -1.018 RESID 4 (E): CA 56.871 56.871 56.267 0.604 RESID 4 (E): CB 30.780 30.780 29.198 1.582 RESID 4 (E): H 7.945 7.945 7.922 0.023 RESID 5 (L): N 124.551 124.551 128.051 -3.500 RESID 5 (L): HA 4.539 4.539 4.233 0.306 RESID 5 (L): C 175.305 175.305 175.439 -0.134 RESID 5 (L): CA 54.871 54.871 54.532 0.339 RESID 5 (L): CB 42.841 42.841 41.700 1.141 RESID 5 (L): H 8.042 8.042 8.398 -0.356 RESID 6 (L): N 127.945 127.945 126.571 1.374 RESID 6 (L): HA 4.512 4.512 4.348 0.164 RESID 6 (L): C 174.919 174.919 176.108 -1.189 RESID 6 (L): CA 53.517 53.517 53.904 -0.387 RESID 6 (L): CB 45.589 45.589 43.013 2.576 RESID 6 (L): H 8.799 8.799 7.883 0.916 RESID 7 (Y): N 117.176 117.176 120.204 -3.028 RESID 7 (Y): HA 5.157 5.157 4.750 0.407 RESID 7 (Y): C 175.335 175.335 174.920 0.415 RESID 7 (Y): CA 57.432 57.432 57.440 -0.008 RESID 7 (Y): CB 40.944 40.944 39.725 1.219 RESID 7 (Y): H 8.583 8.583 8.353 0.230 RESID 8 (L): N 128.094 128.094 128.123 -0.029 RESID 8 (L): HA 5.152 5.152 4.830 0.322 RESID 8 (L): C 173.946 173.946 174.977 -1.031 RESID 8 (L): CA 51.618 51.618 52.080 -0.462 RESID 8 (L): CB 45.412 45.412 41.547 3.865 RESID 8 (L): H 9.308 9.308 8.545 0.763 RESID 9 (P): HA 4.527 4.527 4.723 -0.196 RESID 9 (P): C 176.758 176.758 175.606 1.152 RESID 9 (P): CA 62.090 62.090 62.935 -0.846 RESID 9 (P): CB 31.873 31.873 32.168 -0.295 RESID 10 (V): N 124.047 124.047 122.678 1.369 RESID 10 (V): HA 4.209 4.209 4.401 -0.192 RESID 10 (V): C 173.446 173.446 175.006 -1.560 RESID 10 (V): CA 61.618 61.618 61.166 0.452 RESID 10 (V): CB 35.669 35.669 35.239 0.430 RESID 10 (V): H 9.193 9.193 8.177 1.016 RESID 11 (R): N 127.433 127.433 123.426 4.007 RESID 11 (R): HA 4.699 4.699 4.758 -0.059 RESID 11 (R): C 176.092 176.092 174.920 1.172 RESID 11 (R): CA 55.367 55.367 55.946 -0.579 RESID 11 (R): CB 30.605 30.605 30.730 -0.125 RESID 11 (R): H 9.053 9.053 8.717 0.336 RESID 12 (G): N 115.279 115.279 112.312 2.967 RESID 12 (G): C 173.823 173.823 174.038 -0.215 RESID 12 (G): CA 44.951 44.951 45.431 -0.480 RESID 12 (G): H 8.614 8.614 8.063 0.551 RESID 13 (R): N 125.500 125.500 123.401 2.099 RESID 13 (R): HA 3.852 3.852 4.119 -0.267 RESID 13 (R): C 177.793 177.793 177.674 0.119 RESID 13 (R): CA 59.204 59.204 58.269 0.935 RESID 13 (R): CB 29.767 29.767 30.116 -0.349 RESID 13 (R): H 8.774 8.774 8.675 0.099 RESID 14 (E): N 119.254 119.254 117.508 1.746 RESID 14 (E): HA 4.082 4.082 4.175 -0.093 RESID 14 (E): C 179.794 179.794 178.177 1.617 RESID 14 (E): CA 60.362 60.362 59.887 0.475 RESID 14 (E): CB 28.959 28.959 28.842 0.117 RESID 14 (E): H 8.888 8.888 8.910 -0.022 RESID 15 (T): N 117.699 117.699 115.655 2.044 RESID 15 (T): HA 3.784 3.784 4.054 -0.270 RESID 15 (T): C 175.457 175.457 176.536 -1.079 RESID 15 (T): CA 66.498 66.498 66.204 0.294 RESID 15 (T): CB 67.813 67.813 68.138 -0.325 RESID 15 (T): H 7.958 7.958 8.328 -0.370 RESID 16 (Y): N 122.365 122.365 122.733 -0.368 RESID 16 (Y): HA 3.742 3.742 4.064 -0.322 RESID 16 (Y): C 175.895 175.895 177.293 -1.398 RESID 16 (Y): CA 63.096 63.096 61.918 1.178 RESID 16 (Y): CB 39.224 39.224 38.664 0.560 RESID 16 (Y): H 8.042 8.042 8.094 -0.052 RESID 17 (E): N 116.940 116.940 119.567 -2.627 RESID 17 (E): HA 3.827 3.827 3.837 -0.010 RESID 17 (E): C 179.448 179.448 178.971 0.477 RESID 17 (E): CA 59.879 59.879 59.527 0.352 RESID 17 (E): CB 29.245 29.245 29.587 -0.342 RESID 17 (E): H 8.713 8.713 8.009 0.704 RESID 18 (M): N 118.965 118.965 119.364 -0.399 RESID 18 (M): HA 4.291 4.291 4.107 0.184 RESID 18 (M): C 178.050 178.050 178.182 -0.132 RESID 18 (M): CA 58.815 58.815 58.746 0.069 RESID 18 (M): CB 32.736 32.736 32.643 0.093 RESID 18 (M): H 7.505 7.505 8.453 -0.948 RESID 19 (L): N 117.499 117.499 120.150 -2.651 RESID 19 (L): HA 3.823 3.823 3.958 -0.135 RESID 19 (L): C 178.443 178.443 178.881 -0.438 RESID 19 (L): CA 57.561 57.561 58.059 -0.498 RESID 19 (L): CB 41.755 41.755 41.886 -0.131 RESID 19 (L): H 8.151 8.151 7.661 0.490 RESID 20 (L): N 120.873 120.873 119.399 1.474 RESID 20 (L): HA 3.764 3.764 3.699 0.065 RESID 20 (L): C 178.475 178.475 178.521 -0.046 RESID 20 (L): CA 58.702 58.702 58.154 0.548 RESID 20 (L): CB 41.865 41.865 41.482 0.383 RESID 20 (L): H 8.649 8.649 8.374 0.275 RESID 21 (E): N 118.433 118.433 119.093 -0.660 RESID 21 (E): HA 4.061 4.061 3.938 0.123 RESID 21 (E): C 179.572 179.572 179.355 0.217 RESID 21 (E): CA 59.700 59.700 60.256 -0.556 RESID 21 (E): CB 29.294 29.294 29.431 -0.137 RESID 21 (E): H 7.379 7.379 8.310 -0.931 RESID 22 (I): N 116.978 116.978 119.543 -2.565 RESID 22 (I): HA 3.715 3.715 3.721 -0.006 RESID 22 (I): C 177.909 177.909 178.135 -0.226 RESID 22 (I): CA 64.520 64.520 65.123 -0.603 RESID 22 (I): CB 37.912 37.912 37.801 0.111 RESID 22 (I): H 7.649 7.649 8.099 -0.450 RESID 23 (K): N 122.631 122.631 120.393 2.238 RESID 23 (K): HA 3.708 3.708 3.837 -0.129 RESID 23 (K): C 177.322 177.322 178.635 -1.313 RESID 23 (K): CA 60.543 60.543 59.503 1.040 RESID 23 (K): CB 32.495 32.495 31.780 0.715 RESID 23 (K): H 9.094 9.094 7.722 1.372 RESID 24 (E): N 117.756 117.756 119.159 -1.403 RESID 24 (E): HA 4.241 4.241 4.011 0.230 RESID 24 (E): C 177.755 177.755 178.998 -1.243 RESID 24 (E): CA 59.767 59.767 59.457 0.310 RESID 24 (E): CB 29.767 29.767 29.429 0.338 RESID 24 (E): H 8.320 8.320 8.278 0.042 RESID 25 (S): N 114.010 114.010 116.690 -2.680 RESID 25 (S): HA 4.174 4.174 4.173 0.001 RESID 25 (S): C 175.840 175.840 176.632 -0.792 RESID 25 (S): CA 62.272 62.272 62.085 0.187 RESID 25 (S): CB 63.277 63.277 62.799 0.478 RESID 25 (S): H 7.425 7.425 7.838 -0.413 RESID 26 (L): N 122.202 122.202 122.904 -0.702 RESID 26 (L): HA 4.045 4.045 4.170 -0.125 RESID 26 (L): C 180.418 180.418 178.285 2.133 RESID 26 (L): CA 57.999 57.999 56.776 1.223 RESID 26 (L): CB 42.710 42.710 41.137 1.573 RESID 26 (L): H 7.625 7.625 7.800 -0.175 RESID 27 (E): N 118.591 118.591 120.604 -2.013 RESID 27 (E): HA 4.079 4.079 4.075 0.004 RESID 27 (E): C 180.128 180.128 178.970 1.158 RESID 27 (E): CA 59.636 59.636 59.255 0.381 RESID 27 (E): CB 29.557 29.557 29.283 0.274 RESID 27 (E): H 8.593 8.593 8.453 0.140 RESID 28 (L): N 119.793 119.793 120.837 -1.044 RESID 28 (L): HA 3.967 3.967 4.216 -0.249 RESID 28 (L): C 178.567 178.567 179.035 -0.468 RESID 28 (L): CA 57.289 57.289 57.767 -0.478 RESID 28 (L): CB 41.847 41.847 41.396 0.451 RESID 28 (L): H 8.468 8.468 8.447 0.021 RESID 29 (M): N 115.804 115.804 119.081 -3.277 RESID 29 (M): HA 3.928 3.928 4.047 -0.119 RESID 29 (M): C 177.907 177.907 178.206 -0.299 RESID 29 (M): CA 58.463 58.463 59.031 -0.568 RESID 29 (M): CB 33.047 33.047 32.398 0.649 RESID 29 (M): H 7.279 7.279 8.272 -0.993 RESID 30 (Q): N 114.048 114.048 118.056 -4.008 RESID 30 (Q): HA 4.120 4.120 4.123 -0.003 RESID 30 (Q): C 176.520 176.520 177.960 -1.440 RESID 30 (Q): CA 56.935 56.935 58.283 -1.348 RESID 30 (Q): CB 28.342 28.342 29.143 -0.801 RESID 30 (Q): H 7.138 7.138 7.727 -0.589 RESID 31 (Y): N 117.000 117.000 119.294 -2.294 RESID 31 (Y): HA 4.483 4.483 4.363 0.120 RESID 31 (Y): C 176.095 176.095 175.563 0.532 RESID 31 (Y): CA 58.425 58.425 60.718 -2.293 RESID 31 (Y): CB 38.492 38.492 39.786 -1.294 RESID 31 (Y): H 7.764 7.764 8.222 -0.458 RESID 32 (L): N 120.517 120.517 119.519 0.998 RESID 32 (L): HA 2.906 2.906 5.014 -2.108 RESID 32 (L): C 174.141 174.141 174.665 -0.524 RESID 32 (L): CA 52.337 52.337 52.022 0.315 RESID 32 (L): CB 42.269 42.269 44.022 -1.753 RESID 32 (L): H 7.368 7.368 8.157 -0.789 RESID 34 (Q): HA 4.547 4.547 4.258 0.289 RESID 34 (Q): CB 32.286 32.286 29.464 2.822 RESID 35 (H): N 124.090 124.090 121.068 3.022 RESID 35 (H): HA 4.472 4.472 4.255 0.217 RESID 35 (H): C 177.836 177.836 177.285 0.551 RESID 35 (H): CA 59.366 59.366 59.378 -0.012 RESID 35 (H): CB 29.512 29.512 29.197 0.315 RESID 35 (H): H 8.869 8.869 8.569 0.300 RESID 36 (T): N 119.182 119.182 113.752 5.430 RESID 36 (T): HA 3.946 3.946 3.708 0.238 RESID 36 (T): C 176.029 176.029 176.960 -0.931 RESID 36 (T): CA 66.606 66.606 66.127 0.479 RESID 36 (T): CB 68.598 68.598 68.390 0.208 RESID 36 (T): H 7.138 7.138 8.218 -1.080 RESID 37 (I): N 122.903 122.903 122.371 0.532 RESID 37 (I): HA 3.562 3.562 3.856 -0.294 RESID 37 (I): C 177.685 177.685 177.936 -0.251 RESID 37 (I): CA 65.667 65.667 62.213 3.454 RESID 37 (I): CB 38.204 38.204 36.402 1.802 RESID 37 (I): H 7.193 7.193 7.429 -0.236 RESID 38 (E): N 118.719 118.719 121.425 -2.706 RESID 38 (E): HA 4.049 4.049 3.969 0.080 RESID 38 (E): C 179.575 179.575 178.953 0.622 RESID 38 (E): CA 59.745 59.745 60.318 -0.573 RESID 38 (E): CB 29.441 29.441 29.659 -0.218 RESID 38 (E): H 8.578 8.578 8.849 -0.271 RESID 39 (T): N 116.297 116.297 116.763 -0.466 RESID 39 (T): HA 3.936 3.936 4.026 -0.090 RESID 39 (T): C 176.203 176.203 176.168 0.035 RESID 39 (T): CA 66.989 66.989 67.082 -0.093 RESID 39 (T): CB 68.845 68.845 68.498 0.348 RESID 39 (T): H 8.124 8.124 8.244 -0.120 RESID 40 (Y): N 123.453 123.453 123.137 0.316 RESID 40 (Y): HA 4.223 4.223 4.024 0.199 RESID 40 (Y): C 178.058 178.058 177.267 0.791 RESID 40 (Y): CA 61.902 61.902 61.717 0.185 RESID 40 (Y): CB 38.583 38.583 38.662 -0.079 RESID 40 (Y): H 7.730 7.730 8.248 -0.518 RESID 41 (R): N 119.944 119.944 118.704 1.240 RESID 41 (R): HA 3.802 3.802 4.019 -0.217 RESID 41 (R): C 179.552 179.552 178.858 0.694 RESID 41 (R): CA 60.487 60.487 59.505 0.982 RESID 41 (R): CB 30.078 30.078 29.646 0.432 RESID 41 (R): H 8.635 8.635 8.464 0.171 RESID 42 (Q): N 119.455 119.455 119.072 0.383 RESID 42 (Q): HA 4.083 4.083 4.030 0.053 RESID 42 (Q): C 178.700 178.700 178.757 -0.057 RESID 42 (Q): CA 58.828 58.828 59.217 -0.389 RESID 42 (Q): CB 28.352 28.352 28.703 -0.351 RESID 42 (Q): H 8.225 8.225 8.023 0.202 RESID 43 (Q): N 118.905 118.905 118.507 0.398 RESID 43 (Q): HA 4.088 4.088 3.865 0.223 RESID 43 (Q): C 178.664 178.664 178.361 0.303 RESID 43 (Q): CA 58.347 58.347 58.959 -0.612 RESID 43 (Q): CB 28.179 28.179 28.333 -0.154 RESID 43 (Q): H 7.894 7.894 8.497 -0.603 RESID 44 (Q): N 117.762 117.762 119.109 -1.347 RESID 44 (Q): HA 3.947 3.947 3.812 0.135 RESID 44 (Q): C 178.320 178.320 178.238 0.082 RESID 44 (Q): CA 57.285 57.285 58.843 -1.558 RESID 44 (Q): CB 28.161 28.161 28.500 -0.339 RESID 44 (Q): H 8.034 8.034 8.106 -0.072 RESID 45 (Q): N 119.382 119.382 119.926 -0.544 RESID 45 (Q): HA 4.191 4.191 4.101 0.090 RESID 45 (Q): C 177.742 177.742 178.732 -0.990 RESID 45 (Q): CA 58.171 58.171 58.892 -0.722 RESID 45 (Q): CB 28.493 28.493 28.575 -0.082 RESID 45 (Q): H 7.997 7.997 7.868 0.129 RESID 46 (Q): N 118.664 118.664 118.562 0.102 RESID 46 (Q): HA 4.196 4.196 3.991 0.205 RESID 46 (Q): C 177.540 177.540 178.562 -1.022 RESID 46 (Q): CA 57.685 57.685 59.250 -1.565 RESID 46 (Q): CB 28.743 28.743 28.185 0.558 RESID 46 (Q): H 7.870 7.870 8.527 -0.657 RESID 47 (Q): N 118.622 118.622 117.394 1.228 RESID 47 (Q): C 177.073 177.073 178.351 -1.278 RESID 47 (Q): CA 57.328 57.328 58.602 -1.274 RESID 47 (Q): CB 28.925 28.925 28.340 0.585 RESID 47 (Q): H 8.043 8.043 7.670 0.373 RESID 48 (H): HA 4.573 4.573 4.436 0.137 RESID 48 (H): C 176.277 176.277 177.514 -1.237 RESID 48 (H): CA 57.913 57.913 58.610 -0.697 RESID 48 (H): CB 30.219 30.219 30.028 0.191 RESID 49 (Q): N 119.554 119.554 120.030 -0.476 RESID 49 (Q): HA 4.215 4.215 3.943 0.272 RESID 49 (Q): C 176.896 176.896 178.403 -1.507 RESID 49 (Q): CA 57.545 57.545 59.531 -1.986 RESID 49 (Q): CB 28.874 28.874 28.654 0.220 RESID 49 (Q): H 8.117 8.117 8.736 -0.619 RESID 50 (H): N 118.665 118.665 117.213 1.452 RESID 50 (H): HA 4.548 4.548 4.323 0.225 RESID 50 (H): C 176.265 176.265 177.351 -1.086 RESID 50 (H): CA 57.300 57.300 59.095 -1.795 RESID 50 (H): CB 30.189 30.189 30.246 -0.057 RESID 50 (H): H 8.138 8.138 8.429 -0.291 RESID 51 (L): N 121.208 121.208 117.915 3.293 RESID 51 (L): HA 4.170 4.170 4.278 -0.108 RESID 51 (L): C 177.627 177.627 178.937 -1.310 RESID 51 (L): CA 56.203 56.203 55.983 0.220 RESID 51 (L): CB 42.144 42.144 42.650 -0.506 RESID 51 (L): H 7.809 7.809 7.865 -0.056 RESID 52 (L): N 120.700 120.700 120.711 -0.011 RESID 52 (L): HA 4.178 4.178 4.170 0.008 RESID 52 (L): C 177.799 177.799 178.918 -1.119 RESID 52 (L): CA 55.993 55.993 57.551 -1.558 RESID 52 (L): CB 42.118 42.118 42.395 -0.277 RESID 52 (L): H 7.924 7.924 8.203 -0.279 RESID 53 (Q): N 119.631 119.631 118.270 1.361 RESID 53 (Q): HA 4.215 4.215 4.216 -0.001 RESID 53 (Q): C 176.327 176.327 174.899 1.428 RESID 53 (Q): CA 56.492 56.492 55.226 1.266 RESID 53 (Q): CB 29.202 29.202 27.474 1.728 RESID 53 (Q): H 7.986 7.986 8.039 -0.053 RESID 54 (K): N 121.278 121.278 122.375 -1.097 RESID 54 (K): HA 4.227 4.227 4.062 0.165 RESID 54 (K): C 176.812 176.812 176.766 0.046 RESID 54 (K): CA 56.680 56.680 56.718 -0.038 RESID 54 (K): CB 32.898 32.898 32.234 0.664 RESID 54 (K): H 8.053 8.053 7.676 0.377 RESID 55 (Q): N 120.539 120.539 125.054 -4.515 RESID 55 (Q): HA 4.322 4.322 4.105 0.217 RESID 55 (Q): C 176.291 176.291 175.204 1.087 RESID 55 (Q): CA 56.199 56.199 57.140 -0.941 RESID 55 (Q): CB 29.392 29.392 29.329 0.063 RESID 55 (Q): H 8.249 8.249 8.496 -0.247 RESID 56 (T): N 114.334 114.334 118.886 -4.552 RESID 56 (T): HA 4.347 4.347 4.540 -0.193 RESID 56 (T): C 174.526 174.526 173.447 1.079 RESID 56 (T): CA 62.075 62.075 61.643 0.432 RESID 56 (T): CB 69.852 69.852 70.749 -0.897 RESID 56 (T): H 8.063 8.063 8.560 -0.497 RESID 57 (S): N 117.856 117.856 117.112 0.744 RESID 57 (S): HA 4.502 4.502 5.002 -0.500 RESID 57 (S): C 174.275 174.275 173.156 1.119 RESID 57 (S): CA 58.405 58.405 57.595 0.810 RESID 57 (S): CB 63.949 63.949 64.034 -0.085 RESID 57 (S): H 8.163 8.163 8.594 -0.431 RESID 58 (I): N 122.144 122.144 120.563 1.581 RESID 58 (I): HA 4.194 4.194 4.405 -0.211 RESID 58 (I): C 176.006 176.006 173.958 2.048 RESID 58 (I): CA 61.275 61.275 60.905 0.370 RESID 58 (I): CB 38.820 38.820 40.418 -1.598 RESID 58 (I): H 8.049 8.049 8.641 -0.592 RESID 59 (Q): N 124.842 124.842 123.446 1.396 RESID 59 (Q): HA 4.416 4.416 4.711 -0.295 RESID 59 (Q): C 174.974 174.974 174.331 0.643 RESID 59 (Q): CA 55.845 55.845 55.112 0.733 RESID 59 (Q): CB 29.748 29.748 31.102 -1.354 RESID 59 (Q): H 8.327 8.327 8.465 -0.138 N HA C CA CB H RESID 3 (D): 0.196 0.013 -0.418 -0.487 0.799 0.260 RESID 4 (E): 1.321 0.019 -1.018 0.604 1.582 0.023 RESID 5 (L): -3.500 0.306 -0.134 0.339 1.141 -0.356 RESID 6 (L): 1.374 0.164 -1.189 -0.387 2.576 0.916 RESID 7 (Y): -3.028 0.407 0.415 -0.008 1.219 0.230 RESID 8 (L): -0.029 0.322 -1.031 -0.462 3.865 0.763 RESID 9 (P): ----- -0.196 1.152 -0.846 -0.295 ----- RESID 10 (V): 1.369 -0.192 -1.560 0.452 0.430 1.016 RESID 11 (R): 4.007 -0.059 1.172 -0.579 -0.125 0.336 RESID 12 (G): 2.967 ----- -0.215 -0.480 ----- 0.551 RESID 13 (R): 2.099 -0.267 0.119 0.935 -0.349 0.099 RESID 14 (E): 1.746 -0.093 1.617 0.475 0.117 -0.022 RESID 15 (T): 2.044 -0.270 -1.079 0.294 -0.325 -0.370 RESID 16 (Y): -0.368 -0.322 -1.398 1.178 0.560 -0.052 RESID 17 (E): -2.627 -0.010 0.477 0.352 -0.342 0.704 RESID 18 (M): -0.399 0.184 -0.132 0.069 0.093 -0.948 RESID 19 (L): -2.651 -0.135 -0.438 -0.498 -0.131 0.490 RESID 20 (L): 1.474 0.065 -0.046 0.548 0.383 0.275 RESID 21 (E): -0.660 0.123 0.217 -0.556 -0.137 -0.931 RESID 22 (I): -2.565 -0.006 -0.226 -0.603 0.111 -0.450 RESID 23 (K): 2.238 -0.129 -1.313 1.040 0.715 1.372 RESID 24 (E): -1.403 0.230 -1.243 0.310 0.338 0.042 RESID 25 (S): -2.680 0.001 -0.792 0.187 0.478 -0.413 RESID 26 (L): -0.702 -0.125 2.133 1.223 1.573 -0.175 RESID 27 (E): -2.013 0.004 1.158 0.381 0.274 0.140 RESID 28 (L): -1.044 -0.249 -0.468 -0.478 0.451 0.021 RESID 29 (M): -3.277 -0.119 -0.299 -0.568 0.649 -0.993 RESID 30 (Q): -4.008 -0.003 -1.440 -1.348 -0.801 -0.589 RESID 31 (Y): -2.294 0.120 0.532 -2.293 -1.294 -0.458 RESID 32 (L): 0.998 -2.108 -0.524 0.315 -1.753 -0.789 RESID 34 (Q): ----- 0.289 ----- ----- 2.822 ----- RESID 35 (H): 3.022 0.217 0.551 -0.012 0.315 0.300 RESID 36 (T): 5.430 0.238 -0.931 0.479 0.208 -1.080 RESID 37 (I): 0.532 -0.294 -0.251 3.454 1.802 -0.236 RESID 38 (E): -2.706 0.080 0.622 -0.573 -0.218 -0.271 RESID 39 (T): -0.466 -0.090 0.035 -0.093 0.348 -0.120 RESID 40 (Y): 0.316 0.199 0.791 0.185 -0.079 -0.518 RESID 41 (R): 1.240 -0.217 0.694 0.982 0.432 0.171 RESID 42 (Q): 0.383 0.053 -0.057 -0.389 -0.351 0.202 RESID 43 (Q): 0.398 0.223 0.303 -0.612 -0.154 -0.603 RESID 44 (Q): -1.347 0.135 0.082 -1.558 -0.339 -0.072 RESID 45 (Q): -0.544 0.090 -0.990 -0.722 -0.082 0.129 RESID 46 (Q): 0.102 0.205 -1.022 -1.565 0.558 -0.657 RESID 47 (Q): 1.228 ----- -1.278 -1.274 0.585 0.373 RESID 48 (H): ----- 0.137 -1.237 -0.697 0.191 ----- RESID 49 (Q): -0.476 0.272 -1.507 -1.986 0.220 -0.619 RESID 50 (H): 1.452 0.225 -1.086 -1.795 -0.057 -0.291 RESID 51 (L): 3.293 -0.108 -1.310 0.220 -0.506 -0.056 RESID 52 (L): -0.011 0.008 -1.119 -1.558 -0.277 -0.279 RESID 53 (Q): 1.361 -0.001 1.428 1.266 1.728 -0.053 RESID 54 (K): -1.097 0.165 0.046 -0.038 0.664 0.377 RESID 55 (Q): -4.515 0.217 1.087 -0.941 0.063 -0.247 RESID 56 (T): -4.552 -0.193 1.079 0.432 -0.897 -0.497 RESID 57 (S): 0.744 -0.500 1.119 0.810 -0.085 -0.431 RESID 58 (I): 1.581 -0.211 2.048 0.370 -1.598 -0.592 RESID 59 (Q): 1.396 -0.295 0.643 0.733 -1.354 -0.138 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 54 Average Difference: 0.107 +/- 2.192 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 57 Average Difference: 0.024 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 56 Average Difference: 0.110 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 56 Average Difference: 0.102 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 56 Average Difference: -0.291 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 54 Average Difference: 0.082 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 121.728 -0.452 RESID 2 (D): HA 4.683 4.683 4.541 0.142 RESID 2 (D): C 175.828 175.828 176.378 -0.550 RESID 2 (D): CA 54.685 54.685 54.696 -0.011 RESID 2 (D): CB 40.974 40.974 41.303 -0.329 RESID 2 (D): H 8.555 8.555 8.472 0.083 RESID 3 (D): N 119.296 119.296 118.419 0.877 RESID 3 (D): HA 4.580 4.580 4.493 0.087 RESID 3 (D): C 175.884 175.884 175.871 0.013 RESID 3 (D): CA 54.119 54.119 54.583 -0.464 RESID 3 (D): CB 41.305 41.305 40.800 0.505 RESID 3 (D): H 8.004 8.004 8.270 -0.266 RESID 4 (E): N 120.922 120.922 120.577 0.345 RESID 4 (E): HA 4.135 4.135 4.326 -0.191 RESID 4 (E): C 174.979 174.979 175.805 -0.826 RESID 4 (E): CA 56.871 56.871 55.880 0.991 RESID 4 (E): CB 30.780 30.780 29.439 1.341 RESID 4 (E): H 7.945 7.945 7.926 0.019 RESID 5 (L): N 124.551 124.551 127.776 -3.225 RESID 5 (L): HA 4.539 4.539 4.250 0.289 RESID 5 (L): C 175.305 175.305 176.111 -0.806 RESID 5 (L): CA 54.871 54.871 55.264 -0.393 RESID 5 (L): CB 42.841 42.841 41.859 0.982 RESID 5 (L): H 8.042 8.042 8.390 -0.348 RESID 6 (L): N 127.945 127.945 129.642 -1.697 RESID 6 (L): HA 4.512 4.512 4.554 -0.042 RESID 6 (L): C 174.919 174.919 176.077 -1.158 RESID 6 (L): CA 53.517 53.517 53.965 -0.448 RESID 6 (L): CB 45.589 45.589 43.736 1.853 RESID 6 (L): H 8.799 8.799 8.465 0.334 RESID 7 (Y): N 117.176 117.176 121.922 -4.746 RESID 7 (Y): HA 5.157 5.157 4.787 0.370 RESID 7 (Y): C 175.335 175.335 174.839 0.496 RESID 7 (Y): CA 57.432 57.432 56.945 0.487 RESID 7 (Y): CB 40.944 40.944 41.637 -0.693 RESID 7 (Y): H 8.583 8.583 8.387 0.196 RESID 8 (L): N 128.094 128.094 127.338 0.756 RESID 8 (L): HA 5.152 5.152 4.887 0.265 RESID 8 (L): C 173.946 173.946 174.468 -0.522 RESID 8 (L): CA 51.618 51.618 52.248 -0.630 RESID 8 (L): CB 45.412 45.412 43.484 1.928 RESID 8 (L): H 9.308 9.308 8.552 0.756 RESID 9 (P): HA 4.527 4.527 4.801 -0.274 RESID 9 (P): C 176.758 176.758 175.871 0.887 RESID 9 (P): CA 62.090 62.090 62.916 -0.826 RESID 9 (P): CB 31.873 31.873 31.750 0.122 RESID 10 (V): N 124.047 124.047 122.860 1.187 RESID 10 (V): HA 4.209 4.209 4.454 -0.245 RESID 10 (V): C 173.446 173.446 174.653 -1.207 RESID 10 (V): CA 61.618 61.618 60.932 0.686 RESID 10 (V): CB 35.669 35.669 35.211 0.458 RESID 10 (V): H 9.193 9.193 8.181 1.012 RESID 11 (R): N 127.433 127.433 122.953 4.480 RESID 11 (R): HA 4.699 4.699 4.756 -0.057 RESID 11 (R): C 176.092 176.092 174.722 1.370 RESID 11 (R): CA 55.367 55.367 55.901 -0.534 RESID 11 (R): CB 30.605 30.605 30.696 -0.091 RESID 11 (R): H 9.053 9.053 8.660 0.393 RESID 12 (G): N 115.279 115.279 112.976 2.303 RESID 12 (G): C 173.823 173.823 173.652 0.171 RESID 12 (G): CA 44.951 44.951 45.593 -0.642 RESID 12 (G): H 8.614 8.614 8.204 0.410 RESID 13 (R): N 125.500 125.500 124.618 0.882 RESID 13 (R): HA 3.852 3.852 4.088 -0.236 RESID 13 (R): C 177.793 177.793 177.306 0.487 RESID 13 (R): CA 59.204 59.204 59.081 0.123 RESID 13 (R): CB 29.767 29.767 30.443 -0.676 RESID 13 (R): H 8.774 8.774 8.751 0.023 RESID 14 (E): N 119.254 119.254 117.470 1.784 RESID 14 (E): HA 4.082 4.082 4.263 -0.181 RESID 14 (E): C 179.794 179.794 178.553 1.241 RESID 14 (E): CA 60.362 60.362 59.760 0.602 RESID 14 (E): CB 28.959 28.959 28.123 0.836 RESID 14 (E): H 8.888 8.888 8.939 -0.051 RESID 15 (T): N 117.699 117.699 116.174 1.525 RESID 15 (T): HA 3.784 3.784 4.035 -0.251 RESID 15 (T): C 175.457 175.457 176.440 -0.983 RESID 15 (T): CA 66.498 66.498 65.860 0.638 RESID 15 (T): CB 67.813 67.813 68.430 -0.617 RESID 15 (T): H 7.958 7.958 8.011 -0.053 RESID 16 (Y): N 122.365 122.365 123.249 -0.884 RESID 16 (Y): HA 3.742 3.742 4.018 -0.276 RESID 16 (Y): C 175.895 175.895 177.259 -1.364 RESID 16 (Y): CA 63.096 63.096 62.151 0.945 RESID 16 (Y): CB 39.224 39.224 38.599 0.625 RESID 16 (Y): H 8.042 8.042 8.536 -0.494 RESID 17 (E): N 116.940 116.940 118.294 -1.354 RESID 17 (E): HA 3.827 3.827 3.995 -0.168 RESID 17 (E): C 179.448 179.448 179.247 0.201 RESID 17 (E): CA 59.879 59.879 59.076 0.803 RESID 17 (E): CB 29.245 29.245 29.074 0.171 RESID 17 (E): H 8.713 8.713 8.035 0.678 RESID 18 (M): N 118.965 118.965 119.850 -0.885 RESID 18 (M): HA 4.291 4.291 4.187 0.104 RESID 18 (M): C 178.050 178.050 178.457 -0.407 RESID 18 (M): CA 58.815 58.815 58.022 0.793 RESID 18 (M): CB 32.736 32.736 32.381 0.355 RESID 18 (M): H 7.505 7.505 8.125 -0.620 RESID 19 (L): N 117.499 117.499 120.683 -3.184 RESID 19 (L): HA 3.823 3.823 3.967 -0.144 RESID 19 (L): C 178.443 178.443 179.030 -0.587 RESID 19 (L): CA 57.561 57.561 58.666 -1.105 RESID 19 (L): CB 41.755 41.755 41.606 0.149 RESID 19 (L): H 8.151 8.151 8.355 -0.204 RESID 20 (L): N 120.873 120.873 119.347 1.526 RESID 20 (L): HA 3.764 3.764 3.692 0.072 RESID 20 (L): C 178.475 178.475 178.294 0.181 RESID 20 (L): CA 58.702 58.702 58.223 0.479 RESID 20 (L): CB 41.865 41.865 41.576 0.289 RESID 20 (L): H 8.649 8.649 8.257 0.392 RESID 21 (E): N 118.433 118.433 120.002 -1.569 RESID 21 (E): HA 4.061 4.061 3.960 0.101 RESID 21 (E): C 179.572 179.572 179.251 0.321 RESID 21 (E): CA 59.700 59.700 59.704 -0.004 RESID 21 (E): CB 29.294 29.294 29.623 -0.329 RESID 21 (E): H 7.379 7.379 7.676 -0.297 RESID 22 (I): N 116.978 116.978 119.458 -2.480 RESID 22 (I): HA 3.715 3.715 3.843 -0.128 RESID 22 (I): C 177.909 177.909 178.570 -0.661 RESID 22 (I): CA 64.520 64.520 64.504 0.016 RESID 22 (I): CB 37.912 37.912 37.970 -0.058 RESID 22 (I): H 7.649 7.649 7.807 -0.158 RESID 23 (K): N 122.631 122.631 122.126 0.505 RESID 23 (K): HA 3.708 3.708 3.799 -0.091 RESID 23 (K): C 177.322 177.322 178.389 -1.067 RESID 23 (K): CA 60.543 60.543 60.412 0.131 RESID 23 (K): CB 32.495 32.495 32.237 0.258 RESID 23 (K): H 9.094 9.094 8.437 0.657 RESID 24 (E): N 117.756 117.756 118.364 -0.608 RESID 24 (E): HA 4.241 4.241 3.947 0.294 RESID 24 (E): C 177.755 177.755 179.182 -1.427 RESID 24 (E): CA 59.767 59.767 59.354 0.413 RESID 24 (E): CB 29.767 29.767 28.988 0.779 RESID 24 (E): H 8.320 8.320 8.049 0.271 RESID 25 (S): N 114.010 114.010 116.257 -2.247 RESID 25 (S): HA 4.174 4.174 4.136 0.038 RESID 25 (S): C 175.840 175.840 176.787 -0.947 RESID 25 (S): CA 62.272 62.272 61.898 0.374 RESID 25 (S): CB 63.277 63.277 62.649 0.628 RESID 25 (S): H 7.425 7.425 7.760 -0.335 RESID 26 (L): N 122.202 122.202 123.097 -0.895 RESID 26 (L): HA 4.045 4.045 4.099 -0.054 RESID 26 (L): C 180.418 180.418 178.743 1.675 RESID 26 (L): CA 57.999 57.999 57.539 0.460 RESID 26 (L): CB 42.710 42.710 41.833 0.877 RESID 26 (L): H 7.625 7.625 7.688 -0.063 RESID 27 (E): N 118.591 118.591 119.764 -1.173 RESID 27 (E): HA 4.079 4.079 3.936 0.143 RESID 27 (E): C 180.128 180.128 178.846 1.282 RESID 27 (E): CA 59.636 59.636 59.607 0.029 RESID 27 (E): CB 29.557 29.557 29.688 -0.131 RESID 27 (E): H 8.593 8.593 8.314 0.279 RESID 28 (L): N 119.793 119.793 119.836 -0.043 RESID 28 (L): HA 3.967 3.967 3.933 0.034 RESID 28 (L): C 178.567 178.567 179.108 -0.541 RESID 28 (L): CA 57.289 57.289 58.047 -0.758 RESID 28 (L): CB 41.847 41.847 41.331 0.515 RESID 28 (L): H 8.468 8.468 8.213 0.255 RESID 29 (M): N 115.804 115.804 119.201 -3.397 RESID 29 (M): HA 3.928 3.928 4.021 -0.093 RESID 29 (M): C 177.907 177.907 178.323 -0.416 RESID 29 (M): CA 58.463 58.463 58.960 -0.497 RESID 29 (M): CB 33.047 33.047 32.099 0.948 RESID 29 (M): H 7.279 7.279 7.776 -0.497 RESID 30 (Q): N 114.048 114.048 117.707 -3.659 RESID 30 (Q): HA 4.120 4.120 4.127 -0.007 RESID 30 (Q): C 176.520 176.520 178.233 -1.713 RESID 30 (Q): CA 56.935 56.935 58.597 -1.663 RESID 30 (Q): CB 28.342 28.342 28.822 -0.480 RESID 30 (Q): H 7.138 7.138 7.728 -0.590 RESID 31 (Y): N 117.000 117.000 116.687 0.313 RESID 31 (Y): HA 4.483 4.483 4.420 0.063 RESID 31 (Y): C 176.095 176.095 176.011 0.084 RESID 31 (Y): CA 58.425 58.425 58.722 -0.298 RESID 31 (Y): CB 38.492 38.492 40.092 -1.600 RESID 31 (Y): H 7.764 7.764 7.705 0.059 RESID 32 (L): N 120.517 120.517 120.658 -0.141 RESID 32 (L): HA 2.906 2.906 4.941 -2.035 RESID 32 (L): C 174.141 174.141 174.973 -0.832 RESID 32 (L): CA 52.337 52.337 51.790 0.547 RESID 32 (L): CB 42.269 42.269 43.479 -1.210 RESID 32 (L): H 7.368 7.368 7.896 -0.528 RESID 34 (Q): HA 4.547 4.547 4.082 0.465 RESID 34 (Q): CB 32.286 32.286 28.842 3.444 RESID 35 (H): N 124.090 124.090 121.954 2.136 RESID 35 (H): HA 4.472 4.472 4.237 0.235 RESID 35 (H): C 177.836 177.836 177.464 0.372 RESID 35 (H): CA 59.366 59.366 59.667 -0.301 RESID 35 (H): CB 29.512 29.512 29.721 -0.209 RESID 35 (H): H 8.869 8.869 9.139 -0.270 RESID 36 (T): N 119.182 119.182 116.489 2.693 RESID 36 (T): HA 3.946 3.946 4.004 -0.058 RESID 36 (T): C 176.029 176.029 176.600 -0.571 RESID 36 (T): CA 66.606 66.606 66.590 0.016 RESID 36 (T): CB 68.598 68.598 68.532 0.066 RESID 36 (T): H 7.138 7.138 8.416 -1.278 RESID 37 (I): N 122.903 122.903 121.804 1.099 RESID 37 (I): HA 3.562 3.562 3.706 -0.144 RESID 37 (I): C 177.685 177.685 177.682 0.003 RESID 37 (I): CA 65.667 65.667 65.277 0.390 RESID 37 (I): CB 38.204 38.204 37.745 0.459 RESID 37 (I): H 7.193 7.193 7.801 -0.608 RESID 38 (E): N 118.719 118.719 119.798 -1.079 RESID 38 (E): HA 4.049 4.049 3.952 0.097 RESID 38 (E): C 179.575 179.575 179.084 0.491 RESID 38 (E): CA 59.745 59.745 60.166 -0.421 RESID 38 (E): CB 29.441 29.441 29.418 0.024 RESID 38 (E): H 8.578 8.578 7.938 0.640 RESID 39 (T): N 116.297 116.297 116.479 -0.182 RESID 39 (T): HA 3.936 3.936 3.927 0.009 RESID 39 (T): C 176.203 176.203 176.263 -0.060 RESID 39 (T): CA 66.989 66.989 67.196 -0.207 RESID 39 (T): CB 68.845 68.845 68.993 -0.148 RESID 39 (T): H 8.124 8.124 8.262 -0.138 RESID 40 (Y): N 123.453 123.453 122.964 0.489 RESID 40 (Y): HA 4.223 4.223 4.113 0.110 RESID 40 (Y): C 178.058 178.058 177.094 0.964 RESID 40 (Y): CA 61.902 61.902 61.898 0.004 RESID 40 (Y): CB 38.583 38.583 38.465 0.118 RESID 40 (Y): H 7.730 7.730 8.322 -0.592 RESID 41 (R): N 119.944 119.944 119.167 0.777 RESID 41 (R): HA 3.802 3.802 3.874 -0.072 RESID 41 (R): C 179.552 179.552 178.487 1.065 RESID 41 (R): CA 60.487 60.487 59.336 1.151 RESID 41 (R): CB 30.078 30.078 29.618 0.460 RESID 41 (R): H 8.635 8.635 8.631 0.004 RESID 42 (Q): N 119.455 119.455 118.627 0.828 RESID 42 (Q): HA 4.083 4.083 3.971 0.112 RESID 42 (Q): C 178.700 178.700 178.334 0.366 RESID 42 (Q): CA 58.828 58.828 58.979 -0.151 RESID 42 (Q): CB 28.352 28.352 28.542 -0.190 RESID 42 (Q): H 8.225 8.225 7.750 0.475 RESID 43 (Q): N 118.905 118.905 119.553 -0.648 RESID 43 (Q): HA 4.088 4.088 3.932 0.156 RESID 43 (Q): C 178.664 178.664 178.413 0.251 RESID 43 (Q): CA 58.347 58.347 58.817 -0.470 RESID 43 (Q): CB 28.179 28.179 28.227 -0.048 RESID 43 (Q): H 7.894 7.894 8.233 -0.339 RESID 44 (Q): N 117.762 117.762 118.493 -0.731 RESID 44 (Q): HA 3.947 3.947 3.768 0.179 RESID 44 (Q): C 178.320 178.320 178.738 -0.418 RESID 44 (Q): CA 57.285 57.285 58.823 -1.538 RESID 44 (Q): CB 28.161 28.161 27.982 0.179 RESID 44 (Q): H 8.034 8.034 8.235 -0.201 RESID 45 (Q): N 119.382 119.382 117.963 1.419 RESID 45 (Q): HA 4.191 4.191 3.949 0.242 RESID 45 (Q): C 177.742 177.742 178.545 -0.803 RESID 45 (Q): CA 58.171 58.171 59.005 -0.834 RESID 45 (Q): CB 28.493 28.493 28.203 0.290 RESID 45 (Q): H 7.997 7.997 7.642 0.355 RESID 46 (Q): N 118.664 118.664 118.768 -0.104 RESID 46 (Q): HA 4.196 4.196 4.039 0.157 RESID 46 (Q): C 177.540 177.540 178.531 -0.991 RESID 46 (Q): CA 57.685 57.685 58.691 -1.006 RESID 46 (Q): CB 28.743 28.743 28.631 0.112 RESID 46 (Q): H 7.870 7.870 7.565 0.305 RESID 47 (Q): N 118.622 118.622 118.905 -0.283 RESID 47 (Q): C 177.073 177.073 177.278 -0.205 RESID 47 (Q): CA 57.328 57.328 58.712 -1.385 RESID 47 (Q): CB 28.925 28.925 28.568 0.357 RESID 47 (Q): H 8.043 8.043 8.472 -0.429 RESID 48 (H): HA 4.573 4.573 4.320 0.253 RESID 48 (H): C 176.277 176.277 178.305 -2.028 RESID 48 (H): CA 57.913 57.913 58.388 -0.475 RESID 48 (H): CB 30.219 30.219 30.136 0.083 RESID 49 (Q): N 119.554 119.554 119.520 0.034 RESID 49 (Q): HA 4.215 4.215 4.179 0.036 RESID 49 (Q): C 176.896 176.896 177.597 -0.701 RESID 49 (Q): CA 57.545 57.545 58.683 -1.138 RESID 49 (Q): CB 28.874 28.874 28.852 0.022 RESID 49 (Q): H 8.117 8.117 7.923 0.194 RESID 50 (H): N 118.665 118.665 117.762 0.903 RESID 50 (H): HA 4.548 4.548 4.515 0.033 RESID 50 (H): C 176.265 176.265 175.419 0.846 RESID 50 (H): CA 57.300 57.300 55.632 1.668 RESID 50 (H): CB 30.189 30.189 29.593 0.596 RESID 50 (H): H 8.138 8.138 7.813 0.325 RESID 51 (L): N 121.208 121.208 120.643 0.565 RESID 51 (L): HA 4.170 4.170 3.996 0.174 RESID 51 (L): C 177.627 177.627 177.764 -0.137 RESID 51 (L): CA 56.203 56.203 57.591 -1.388 RESID 51 (L): CB 42.144 42.144 42.076 0.068 RESID 51 (L): H 7.809 7.809 7.655 0.154 RESID 52 (L): N 120.700 120.700 117.274 3.426 RESID 52 (L): HA 4.178 4.178 4.003 0.175 RESID 52 (L): C 177.799 177.799 177.077 0.722 RESID 52 (L): CA 55.993 55.993 55.855 0.138 RESID 52 (L): CB 42.118 42.118 41.939 0.179 RESID 52 (L): H 7.924 7.924 8.056 -0.132 RESID 53 (Q): N 119.631 119.631 115.037 4.594 RESID 53 (Q): HA 4.215 4.215 3.662 0.553 RESID 53 (Q): C 176.327 176.327 175.166 1.161 RESID 53 (Q): CA 56.492 56.492 56.613 -0.121 RESID 53 (Q): CB 29.202 29.202 28.759 0.443 RESID 53 (Q): H 7.986 7.986 8.047 -0.061 RESID 54 (K): N 121.278 121.278 120.517 0.761 RESID 54 (K): HA 4.227 4.227 4.522 -0.295 RESID 54 (K): C 176.812 176.812 175.784 1.028 RESID 54 (K): CA 56.680 56.680 56.460 0.220 RESID 54 (K): CB 32.898 32.898 32.128 0.770 RESID 54 (K): H 8.053 8.053 8.425 -0.372 RESID 55 (Q): N 120.539 120.539 121.007 -0.468 RESID 55 (Q): HA 4.322 4.322 4.653 -0.331 RESID 55 (Q): C 176.291 176.291 175.373 0.918 RESID 55 (Q): CA 56.199 56.199 55.309 0.890 RESID 55 (Q): CB 29.392 29.392 29.754 -0.362 RESID 55 (Q): H 8.249 8.249 8.147 0.102 RESID 56 (T): N 114.334 114.334 114.632 -0.298 RESID 56 (T): HA 4.347 4.347 4.600 -0.253 RESID 56 (T): C 174.526 174.526 172.876 1.650 RESID 56 (T): CA 62.075 62.075 62.093 -0.018 RESID 56 (T): CB 69.852 69.852 69.292 0.560 RESID 56 (T): H 8.063 8.063 8.565 -0.502 RESID 57 (S): N 117.856 117.856 122.842 -4.986 RESID 57 (S): HA 4.502 4.502 4.875 -0.373 RESID 57 (S): C 174.275 174.275 173.447 0.828 RESID 57 (S): CA 58.405 58.405 57.716 0.689 RESID 57 (S): CB 63.949 63.949 65.241 -1.292 RESID 57 (S): H 8.163 8.163 8.400 -0.237 RESID 58 (I): N 122.144 122.144 121.288 0.856 RESID 58 (I): HA 4.194 4.194 4.246 -0.052 RESID 58 (I): C 176.006 176.006 174.705 1.301 RESID 58 (I): CA 61.275 61.275 61.672 -0.397 RESID 58 (I): CB 38.820 38.820 38.620 0.200 RESID 58 (I): H 8.049 8.049 8.563 -0.514 RESID 59 (Q): N 124.842 124.842 120.997 3.845 RESID 59 (Q): HA 4.416 4.416 4.847 -0.431 RESID 59 (Q): C 174.974 174.974 175.148 -0.174 RESID 59 (Q): CA 55.845 55.845 56.615 -0.770 RESID 59 (Q): CB 29.748 29.748 29.995 -0.247 RESID 59 (Q): H 8.327 8.327 8.396 -0.069 N HA C CA CB H RESID 3 (D): 0.877 0.087 0.013 -0.464 0.505 -0.266 RESID 4 (E): 0.345 -0.191 -0.826 0.991 1.341 0.019 RESID 5 (L): -3.225 0.289 -0.806 -0.393 0.982 -0.348 RESID 6 (L): -1.697 -0.042 -1.158 -0.448 1.853 0.334 RESID 7 (Y): -4.746 0.370 0.496 0.487 -0.693 0.196 RESID 8 (L): 0.756 0.265 -0.522 -0.630 1.928 0.756 RESID 9 (P): ----- -0.274 0.887 -0.826 0.122 ----- RESID 10 (V): 1.187 -0.245 -1.207 0.686 0.458 1.012 RESID 11 (R): 4.480 -0.057 1.370 -0.534 -0.091 0.393 RESID 12 (G): 2.303 ----- 0.171 -0.642 ----- 0.410 RESID 13 (R): 0.882 -0.236 0.487 0.123 -0.676 0.023 RESID 14 (E): 1.784 -0.181 1.241 0.602 0.836 -0.051 RESID 15 (T): 1.525 -0.251 -0.983 0.638 -0.617 -0.053 RESID 16 (Y): -0.884 -0.276 -1.364 0.945 0.625 -0.494 RESID 17 (E): -1.354 -0.168 0.201 0.803 0.171 0.678 RESID 18 (M): -0.885 0.104 -0.407 0.793 0.355 -0.620 RESID 19 (L): -3.184 -0.144 -0.587 -1.105 0.149 -0.204 RESID 20 (L): 1.526 0.072 0.181 0.479 0.289 0.392 RESID 21 (E): -1.569 0.101 0.321 -0.004 -0.329 -0.297 RESID 22 (I): -2.480 -0.128 -0.661 0.016 -0.058 -0.158 RESID 23 (K): 0.505 -0.091 -1.067 0.131 0.258 0.657 RESID 24 (E): -0.608 0.294 -1.427 0.413 0.779 0.271 RESID 25 (S): -2.247 0.038 -0.947 0.374 0.628 -0.335 RESID 26 (L): -0.895 -0.054 1.675 0.460 0.877 -0.063 RESID 27 (E): -1.173 0.143 1.282 0.029 -0.131 0.279 RESID 28 (L): -0.043 0.034 -0.541 -0.758 0.515 0.255 RESID 29 (M): -3.397 -0.093 -0.416 -0.497 0.948 -0.497 RESID 30 (Q): -3.659 -0.007 -1.713 -1.663 -0.480 -0.590 RESID 31 (Y): 0.313 0.063 0.084 -0.298 -1.600 0.059 RESID 32 (L): -0.141 -2.035 -0.832 0.547 -1.210 -0.528 RESID 34 (Q): ----- 0.465 ----- ----- 3.444 ----- RESID 35 (H): 2.136 0.235 0.372 -0.301 -0.209 -0.270 RESID 36 (T): 2.693 -0.058 -0.571 0.016 0.066 -1.278 RESID 37 (I): 1.099 -0.144 0.003 0.390 0.459 -0.608 RESID 38 (E): -1.079 0.097 0.491 -0.421 0.024 0.640 RESID 39 (T): -0.182 0.009 -0.060 -0.207 -0.148 -0.138 RESID 40 (Y): 0.489 0.110 0.964 0.004 0.118 -0.592 RESID 41 (R): 0.777 -0.072 1.065 1.151 0.460 0.004 RESID 42 (Q): 0.828 0.112 0.366 -0.151 -0.190 0.475 RESID 43 (Q): -0.648 0.156 0.251 -0.470 -0.048 -0.339 RESID 44 (Q): -0.731 0.179 -0.418 -1.538 0.179 -0.201 RESID 45 (Q): 1.419 0.242 -0.803 -0.834 0.290 0.355 RESID 46 (Q): -0.104 0.157 -0.991 -1.006 0.112 0.305 RESID 47 (Q): -0.283 ----- -0.205 -1.385 0.357 -0.429 RESID 48 (H): ----- 0.253 -2.028 -0.475 0.083 ----- RESID 49 (Q): 0.034 0.036 -0.701 -1.138 0.022 0.194 RESID 50 (H): 0.903 0.033 0.846 1.668 0.596 0.325 RESID 51 (L): 0.565 0.174 -0.137 -1.388 0.068 0.154 RESID 52 (L): 3.426 0.175 0.722 0.138 0.179 -0.132 RESID 53 (Q): 4.594 0.553 1.161 -0.121 0.443 -0.061 RESID 54 (K): 0.761 -0.295 1.028 0.220 0.770 -0.372 RESID 55 (Q): -0.468 -0.331 0.918 0.890 -0.362 0.102 RESID 56 (T): -0.298 -0.253 1.650 -0.018 0.560 -0.502 RESID 57 (S): -4.986 -0.373 0.828 0.689 -1.292 -0.237 RESID 58 (I): 0.856 -0.052 1.301 -0.397 0.200 -0.514 RESID 59 (Q): 3.845 -0.431 -0.174 -0.770 -0.247 -0.069 DATA CS_STAT_INFO N RMS: 2.027 ppm Count: 54 Average Difference: 0.009 +/- 2.046 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 57 Average Difference: 0.023 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 56 Average Difference: 0.031 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.723 ppm Count: 56 Average Difference: 0.093 +/- 0.724 ppm DATA CS_STAT_INFO CB RMS: 0.809 ppm Count: 56 Average Difference: -0.238 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 54 Average Difference: 0.035 +/- 0.430 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 121.949 -0.673 RESID 2 (D): HA 4.683 4.683 4.629 0.054 RESID 2 (D): C 175.828 175.828 176.585 -0.757 RESID 2 (D): CA 54.685 54.685 55.690 -1.005 RESID 2 (D): CB 40.974 40.974 41.366 -0.392 RESID 2 (D): H 8.555 8.555 8.606 -0.051 RESID 3 (D): N 119.296 119.296 116.326 2.970 RESID 3 (D): HA 4.580 4.580 4.636 -0.056 RESID 3 (D): C 175.884 175.884 175.462 0.422 RESID 3 (D): CA 54.119 54.119 54.452 -0.333 RESID 3 (D): CB 41.305 41.305 42.287 -0.982 RESID 3 (D): H 8.004 8.004 7.971 0.033 RESID 4 (E): N 120.922 120.922 119.954 0.968 RESID 4 (E): HA 4.135 4.135 4.413 -0.279 RESID 4 (E): C 174.979 174.979 174.794 0.185 RESID 4 (E): CA 56.871 56.871 56.340 0.531 RESID 4 (E): CB 30.780 30.780 30.910 -0.130 RESID 4 (E): H 7.945 7.945 7.932 0.013 RESID 5 (L): N 124.551 124.551 127.193 -2.642 RESID 5 (L): HA 4.539 4.539 4.279 0.260 RESID 5 (L): C 175.305 175.305 176.204 -0.899 RESID 5 (L): CA 54.871 54.871 55.507 -0.636 RESID 5 (L): CB 42.841 42.841 41.916 0.925 RESID 5 (L): H 8.042 8.042 8.596 -0.554 RESID 6 (L): N 127.945 127.945 128.068 -0.123 RESID 6 (L): HA 4.512 4.512 4.513 -0.001 RESID 6 (L): C 174.919 174.919 176.153 -1.234 RESID 6 (L): CA 53.517 53.517 54.324 -0.807 RESID 6 (L): CB 45.589 45.589 43.225 2.364 RESID 6 (L): H 8.799 8.799 8.146 0.653 RESID 7 (Y): N 117.176 117.176 120.570 -3.394 RESID 7 (Y): HA 5.157 5.157 4.732 0.425 RESID 7 (Y): C 175.335 175.335 174.853 0.482 RESID 7 (Y): CA 57.432 57.432 57.674 -0.242 RESID 7 (Y): CB 40.944 40.944 39.889 1.055 RESID 7 (Y): H 8.583 8.583 8.347 0.236 RESID 8 (L): N 128.094 128.094 129.057 -0.963 RESID 8 (L): HA 5.152 5.152 4.909 0.243 RESID 8 (L): C 173.946 173.946 174.745 -0.799 RESID 8 (L): CA 51.618 51.618 51.385 0.233 RESID 8 (L): CB 45.412 45.412 42.597 2.815 RESID 8 (L): H 9.308 9.308 8.361 0.947 RESID 9 (P): HA 4.527 4.527 4.762 -0.235 RESID 9 (P): C 176.758 176.758 175.874 0.884 RESID 9 (P): CA 62.090 62.090 62.839 -0.749 RESID 9 (P): CB 31.873 31.873 31.996 -0.123 RESID 10 (V): N 124.047 124.047 122.098 1.949 RESID 10 (V): HA 4.209 4.209 4.358 -0.149 RESID 10 (V): C 173.446 173.446 174.902 -1.456 RESID 10 (V): CA 61.618 61.618 61.452 0.166 RESID 10 (V): CB 35.669 35.669 35.316 0.353 RESID 10 (V): H 9.193 9.193 8.202 0.991 RESID 11 (R): N 127.433 127.433 124.227 3.206 RESID 11 (R): HA 4.699 4.699 4.733 -0.034 RESID 11 (R): C 176.092 176.092 174.749 1.343 RESID 11 (R): CA 55.367 55.367 55.461 -0.094 RESID 11 (R): CB 30.605 30.605 30.239 0.366 RESID 11 (R): H 9.053 9.053 8.669 0.384 RESID 12 (G): N 115.279 115.279 111.294 3.985 RESID 12 (G): C 173.823 173.823 174.539 -0.716 RESID 12 (G): CA 44.951 44.951 45.366 -0.415 RESID 12 (G): H 8.614 8.614 8.173 0.441 RESID 13 (R): N 125.500 125.500 122.988 2.512 RESID 13 (R): HA 3.852 3.852 4.096 -0.244 RESID 13 (R): C 177.793 177.793 178.269 -0.476 RESID 13 (R): CA 59.204 59.204 58.323 0.881 RESID 13 (R): CB 29.767 29.767 30.285 -0.518 RESID 13 (R): H 8.774 8.774 8.785 -0.011 RESID 14 (E): N 119.254 119.254 118.246 1.008 RESID 14 (E): HA 4.082 4.082 4.278 -0.196 RESID 14 (E): C 179.794 179.794 178.871 0.923 RESID 14 (E): CA 60.362 60.362 59.817 0.545 RESID 14 (E): CB 28.959 28.959 28.432 0.527 RESID 14 (E): H 8.888 8.888 8.845 0.043 RESID 15 (T): N 117.699 117.699 116.094 1.605 RESID 15 (T): HA 3.784 3.784 4.103 -0.319 RESID 15 (T): C 175.457 175.457 176.207 -0.750 RESID 15 (T): CA 66.498 66.498 66.522 -0.024 RESID 15 (T): CB 67.813 67.813 68.422 -0.609 RESID 15 (T): H 7.958 7.958 8.140 -0.182 RESID 16 (Y): N 122.365 122.365 122.753 -0.388 RESID 16 (Y): HA 3.742 3.742 4.058 -0.316 RESID 16 (Y): C 175.895 175.895 177.432 -1.537 RESID 16 (Y): CA 63.096 63.096 61.938 1.158 RESID 16 (Y): CB 39.224 39.224 38.659 0.565 RESID 16 (Y): H 8.042 8.042 8.393 -0.351 RESID 17 (E): N 116.940 116.940 118.907 -1.967 RESID 17 (E): HA 3.827 3.827 3.898 -0.071 RESID 17 (E): C 179.448 179.448 179.012 0.436 RESID 17 (E): CA 59.879 59.879 59.608 0.271 RESID 17 (E): CB 29.245 29.245 29.545 -0.300 RESID 17 (E): H 8.713 8.713 8.112 0.601 RESID 18 (M): N 118.965 118.965 119.280 -0.315 RESID 18 (M): HA 4.291 4.291 4.183 0.108 RESID 18 (M): C 178.050 178.050 178.229 -0.179 RESID 18 (M): CA 58.815 58.815 58.448 0.367 RESID 18 (M): CB 32.736 32.736 32.602 0.134 RESID 18 (M): H 7.505 7.505 7.794 -0.289 RESID 19 (L): N 117.499 117.499 119.714 -2.215 RESID 19 (L): HA 3.823 3.823 3.999 -0.176 RESID 19 (L): C 178.443 178.443 179.100 -0.657 RESID 19 (L): CA 57.561 57.561 57.428 0.133 RESID 19 (L): CB 41.755 41.755 41.617 0.138 RESID 19 (L): H 8.151 8.151 7.770 0.381 RESID 20 (L): N 120.873 120.873 120.882 -0.009 RESID 20 (L): HA 3.764 3.764 3.732 0.032 RESID 20 (L): C 178.475 178.475 178.355 0.120 RESID 20 (L): CA 58.702 58.702 58.187 0.515 RESID 20 (L): CB 41.865 41.865 41.629 0.236 RESID 20 (L): H 8.649 8.649 8.426 0.223 RESID 21 (E): N 118.433 118.433 119.917 -1.484 RESID 21 (E): HA 4.061 4.061 3.916 0.145 RESID 21 (E): C 179.572 179.572 178.788 0.784 RESID 21 (E): CA 59.700 59.700 59.897 -0.197 RESID 21 (E): CB 29.294 29.294 29.397 -0.103 RESID 21 (E): H 7.379 7.379 8.267 -0.888 RESID 22 (I): N 116.978 116.978 119.876 -2.898 RESID 22 (I): HA 3.715 3.715 3.630 0.085 RESID 22 (I): C 177.909 177.909 177.741 0.168 RESID 22 (I): CA 64.520 64.520 65.127 -0.607 RESID 22 (I): CB 37.912 37.912 37.788 0.124 RESID 22 (I): H 7.649 7.649 7.994 -0.345 RESID 23 (K): N 122.631 122.631 120.271 2.360 RESID 23 (K): HA 3.708 3.708 3.824 -0.116 RESID 23 (K): C 177.322 177.322 178.678 -1.356 RESID 23 (K): CA 60.543 60.543 59.770 0.773 RESID 23 (K): CB 32.495 32.495 31.940 0.555 RESID 23 (K): H 9.094 9.094 7.996 1.098 RESID 24 (E): N 117.756 117.756 118.735 -0.979 RESID 24 (E): HA 4.241 4.241 3.998 0.243 RESID 24 (E): C 177.755 177.755 178.566 -0.811 RESID 24 (E): CA 59.767 59.767 59.319 0.448 RESID 24 (E): CB 29.767 29.767 29.572 0.195 RESID 24 (E): H 8.320 8.320 8.350 -0.030 RESID 25 (S): N 114.010 114.010 116.194 -2.184 RESID 25 (S): HA 4.174 4.174 4.037 0.137 RESID 25 (S): C 175.840 175.840 176.440 -0.600 RESID 25 (S): CA 62.272 62.272 61.798 0.474 RESID 25 (S): CB 63.277 63.277 63.035 0.242 RESID 25 (S): H 7.425 7.425 8.271 -0.846 RESID 26 (L): N 122.202 122.202 122.184 0.018 RESID 26 (L): HA 4.045 4.045 3.992 0.053 RESID 26 (L): C 180.418 180.418 178.427 1.991 RESID 26 (L): CA 57.999 57.999 57.894 0.105 RESID 26 (L): CB 42.710 42.710 40.992 1.718 RESID 26 (L): H 7.625 7.625 8.211 -0.586 RESID 27 (E): N 118.591 118.591 119.153 -0.562 RESID 27 (E): HA 4.079 4.079 3.795 0.284 RESID 27 (E): C 180.128 180.128 179.327 0.801 RESID 27 (E): CA 59.636 59.636 59.525 0.112 RESID 27 (E): CB 29.557 29.557 29.442 0.115 RESID 27 (E): H 8.593 8.593 7.934 0.659 RESID 28 (L): N 119.793 119.793 120.466 -0.673 RESID 28 (L): HA 3.967 3.967 4.046 -0.079 RESID 28 (L): C 178.567 178.567 179.177 -0.610 RESID 28 (L): CA 57.289 57.289 57.673 -0.384 RESID 28 (L): CB 41.847 41.847 41.349 0.498 RESID 28 (L): H 8.468 8.468 8.491 -0.023 RESID 29 (M): N 115.804 115.804 118.803 -2.999 RESID 29 (M): HA 3.928 3.928 3.998 -0.070 RESID 29 (M): C 177.907 177.907 178.102 -0.195 RESID 29 (M): CA 58.463 58.463 58.220 0.243 RESID 29 (M): CB 33.047 33.047 31.874 1.173 RESID 29 (M): H 7.279 7.279 8.197 -0.918 RESID 30 (Q): N 114.048 114.048 117.700 -3.652 RESID 30 (Q): HA 4.120 4.120 4.086 0.034 RESID 30 (Q): C 176.520 176.520 178.342 -1.822 RESID 30 (Q): CA 56.935 56.935 58.682 -1.747 RESID 30 (Q): CB 28.342 28.342 28.990 -0.648 RESID 30 (Q): H 7.138 7.138 8.134 -0.996 RESID 31 (Y): N 117.000 117.000 116.184 0.816 RESID 31 (Y): HA 4.483 4.483 4.359 0.124 RESID 31 (Y): C 176.095 176.095 176.070 0.025 RESID 31 (Y): CA 58.425 58.425 58.502 -0.077 RESID 31 (Y): CB 38.492 38.492 39.865 -1.373 RESID 31 (Y): H 7.764 7.764 7.633 0.131 RESID 32 (L): N 120.517 120.517 121.332 -0.815 RESID 32 (L): HA 2.906 2.906 4.805 -1.899 RESID 32 (L): C 174.141 174.141 174.243 -0.102 RESID 32 (L): CA 52.337 52.337 51.684 0.653 RESID 32 (L): CB 42.269 42.269 42.596 -0.327 RESID 32 (L): H 7.368 7.368 7.660 -0.292 RESID 34 (Q): HA 4.547 4.547 4.366 0.181 RESID 34 (Q): CB 32.286 32.286 31.293 0.993 RESID 35 (H): N 124.090 124.090 119.896 4.194 RESID 35 (H): HA 4.472 4.472 4.269 0.203 RESID 35 (H): C 177.836 177.836 177.695 0.141 RESID 35 (H): CA 59.366 59.366 60.329 -0.963 RESID 35 (H): CB 29.512 29.512 30.114 -0.602 RESID 35 (H): H 8.869 8.869 9.026 -0.157 RESID 36 (T): N 119.182 119.182 116.622 2.560 RESID 36 (T): HA 3.946 3.946 4.092 -0.146 RESID 36 (T): C 176.029 176.029 176.481 -0.452 RESID 36 (T): CA 66.606 66.606 66.489 0.117 RESID 36 (T): CB 68.598 68.598 68.537 0.061 RESID 36 (T): H 7.138 7.138 8.052 -0.914 RESID 37 (I): N 122.903 122.903 121.216 1.687 RESID 37 (I): HA 3.562 3.562 3.708 -0.146 RESID 37 (I): C 177.685 177.685 177.476 0.209 RESID 37 (I): CA 65.667 65.667 64.394 1.273 RESID 37 (I): CB 38.204 38.204 37.561 0.643 RESID 37 (I): H 7.193 7.193 7.610 -0.417 RESID 38 (E): N 118.719 118.719 119.965 -1.246 RESID 38 (E): HA 4.049 4.049 3.872 0.177 RESID 38 (E): C 179.575 179.575 178.978 0.597 RESID 38 (E): CA 59.745 59.745 60.157 -0.412 RESID 38 (E): CB 29.441 29.441 29.579 -0.138 RESID 38 (E): H 8.578 8.578 8.257 0.321 RESID 39 (T): N 116.297 116.297 116.451 -0.154 RESID 39 (T): HA 3.936 3.936 4.074 -0.138 RESID 39 (T): C 176.203 176.203 176.852 -0.649 RESID 39 (T): CA 66.989 66.989 66.708 0.281 RESID 39 (T): CB 68.845 68.845 68.500 0.345 RESID 39 (T): H 8.124 8.124 8.606 -0.482 RESID 40 (Y): N 123.453 123.453 123.577 -0.124 RESID 40 (Y): HA 4.223 4.223 4.243 -0.020 RESID 40 (Y): C 178.058 178.058 177.871 0.187 RESID 40 (Y): CA 61.902 61.902 62.516 -0.614 RESID 40 (Y): CB 38.583 38.583 38.295 0.288 RESID 40 (Y): H 7.730 7.730 7.925 -0.195 RESID 41 (R): N 119.944 119.944 119.145 0.799 RESID 41 (R): HA 3.802 3.802 3.910 -0.108 RESID 41 (R): C 179.552 179.552 178.893 0.659 RESID 41 (R): CA 60.487 60.487 60.096 0.390 RESID 41 (R): CB 30.078 30.078 30.111 -0.033 RESID 41 (R): H 8.635 8.635 8.231 0.404 RESID 42 (Q): N 119.455 119.455 117.695 1.760 RESID 42 (Q): HA 4.083 4.083 4.020 0.063 RESID 42 (Q): C 178.700 178.700 178.425 0.275 RESID 42 (Q): CA 58.828 58.828 58.659 0.169 RESID 42 (Q): CB 28.352 28.352 28.289 0.063 RESID 42 (Q): H 8.225 8.225 8.312 -0.087 RESID 43 (Q): N 118.905 118.905 119.936 -1.031 RESID 43 (Q): HA 4.088 4.088 3.972 0.116 RESID 43 (Q): C 178.664 178.664 178.558 0.106 RESID 43 (Q): CA 58.347 58.347 58.931 -0.584 RESID 43 (Q): CB 28.179 28.179 28.532 -0.353 RESID 43 (Q): H 7.894 7.894 8.267 -0.373 RESID 44 (Q): N 117.762 117.762 117.261 0.501 RESID 44 (Q): HA 3.947 3.947 4.067 -0.120 RESID 44 (Q): C 178.320 178.320 178.823 -0.503 RESID 44 (Q): CA 57.285 57.285 58.346 -1.061 RESID 44 (Q): CB 28.161 28.161 28.509 -0.348 RESID 44 (Q): H 8.034 8.034 8.382 -0.348 RESID 45 (Q): N 119.382 119.382 119.664 -0.282 RESID 45 (Q): HA 4.191 4.191 4.112 0.079 RESID 45 (Q): C 177.742 177.742 178.351 -0.609 RESID 45 (Q): CA 58.171 58.171 58.086 0.085 RESID 45 (Q): CB 28.493 28.493 28.255 0.238 RESID 45 (Q): H 7.997 7.997 7.978 0.019 RESID 46 (Q): N 118.664 118.664 119.995 -1.331 RESID 46 (Q): HA 4.196 4.196 3.909 0.287 RESID 46 (Q): C 177.540 177.540 177.945 -0.405 RESID 46 (Q): CA 57.685 57.685 59.432 -1.747 RESID 46 (Q): CB 28.743 28.743 28.211 0.532 RESID 46 (Q): H 7.870 7.870 8.034 -0.164 RESID 47 (Q): N 118.622 118.622 119.668 -1.046 RESID 47 (Q): C 177.073 177.073 177.997 -0.924 RESID 47 (Q): CA 57.328 57.328 58.740 -1.412 RESID 47 (Q): CB 28.925 28.925 27.980 0.945 RESID 47 (Q): H 8.043 8.043 7.956 0.087 RESID 48 (H): HA 4.573 4.573 4.203 0.370 RESID 48 (H): C 176.277 176.277 176.955 -0.678 RESID 48 (H): CA 57.913 57.913 58.900 -0.987 RESID 48 (H): CB 30.219 30.219 30.120 0.099 RESID 49 (Q): N 119.554 119.554 117.959 1.595 RESID 49 (Q): HA 4.215 4.215 3.968 0.247 RESID 49 (Q): C 176.896 176.896 178.432 -1.536 RESID 49 (Q): CA 57.545 57.545 58.670 -1.125 RESID 49 (Q): CB 28.874 28.874 28.642 0.232 RESID 49 (Q): H 8.117 8.117 7.919 0.198 RESID 50 (H): N 118.665 118.665 120.109 -1.444 RESID 50 (H): HA 4.548 4.548 4.269 0.279 RESID 50 (H): C 176.265 176.265 178.050 -1.785 RESID 50 (H): CA 57.300 57.300 58.274 -0.974 RESID 50 (H): CB 30.189 30.189 29.775 0.414 RESID 50 (H): H 8.138 8.138 7.569 0.569 RESID 51 (L): N 121.208 121.208 120.289 0.919 RESID 51 (L): HA 4.170 4.170 4.033 0.137 RESID 51 (L): C 177.627 177.627 177.344 0.283 RESID 51 (L): CA 56.203 56.203 56.940 -0.737 RESID 51 (L): CB 42.144 42.144 41.857 0.287 RESID 51 (L): H 7.809 7.809 8.257 -0.448 RESID 52 (L): N 120.700 120.700 117.648 3.052 RESID 52 (L): HA 4.178 4.178 3.990 0.188 RESID 52 (L): C 177.799 177.799 177.342 0.457 RESID 52 (L): CA 55.993 55.993 56.294 -0.301 RESID 52 (L): CB 42.118 42.118 42.237 -0.119 RESID 52 (L): H 7.924 7.924 7.353 0.571 RESID 53 (Q): N 119.631 119.631 118.680 0.951 RESID 53 (Q): HA 4.215 4.215 4.146 0.069 RESID 53 (Q): C 176.327 176.327 176.639 -0.312 RESID 53 (Q): CA 56.492 56.492 56.622 -0.130 RESID 53 (Q): CB 29.202 29.202 29.258 -0.056 RESID 53 (Q): H 7.986 7.986 7.558 0.428 RESID 54 (K): N 121.278 121.278 125.744 -4.466 RESID 54 (K): HA 4.227 4.227 4.072 0.155 RESID 54 (K): C 176.812 176.812 177.816 -1.004 RESID 54 (K): CA 56.680 56.680 58.247 -1.567 RESID 54 (K): CB 32.898 32.898 32.536 0.362 RESID 54 (K): H 8.053 8.053 8.611 -0.558 RESID 55 (Q): N 120.539 120.539 117.156 3.383 RESID 55 (Q): HA 4.322 4.322 4.170 0.152 RESID 55 (Q): C 176.291 176.291 177.356 -1.065 RESID 55 (Q): CA 56.199 56.199 57.788 -1.589 RESID 55 (Q): CB 29.392 29.392 28.969 0.423 RESID 55 (Q): H 8.249 8.249 8.002 0.247 RESID 56 (T): N 114.334 114.334 110.676 3.658 RESID 56 (T): HA 4.347 4.347 3.930 0.417 RESID 56 (T): C 174.526 174.526 174.239 0.287 RESID 56 (T): CA 62.075 62.075 64.291 -2.216 RESID 56 (T): CB 69.852 69.852 67.775 2.077 RESID 56 (T): H 8.063 8.063 8.492 -0.429 RESID 57 (S): N 117.856 117.856 117.326 0.530 RESID 57 (S): HA 4.502 4.502 4.620 -0.118 RESID 57 (S): C 174.275 174.275 174.114 0.161 RESID 57 (S): CA 58.405 58.405 58.327 0.078 RESID 57 (S): CB 63.949 63.949 63.640 0.309 RESID 57 (S): H 8.163 8.163 7.873 0.290 RESID 58 (I): N 122.144 122.144 124.865 -2.721 RESID 58 (I): HA 4.194 4.194 4.281 -0.087 RESID 58 (I): C 176.006 176.006 174.801 1.205 RESID 58 (I): CA 61.275 61.275 61.990 -0.715 RESID 58 (I): CB 38.820 38.820 38.805 0.015 RESID 58 (I): H 8.049 8.049 8.546 -0.497 RESID 59 (Q): N 124.842 124.842 120.125 4.717 RESID 59 (Q): HA 4.416 4.416 4.697 -0.281 RESID 59 (Q): C 174.974 174.974 175.110 -0.136 RESID 59 (Q): CA 55.845 55.845 55.267 0.578 RESID 59 (Q): CB 29.748 29.748 32.237 -2.490 RESID 59 (Q): H 8.327 8.327 8.288 0.039 N HA C CA CB H RESID 3 (D): 2.970 -0.056 0.422 -0.333 -0.982 0.033 RESID 4 (E): 0.968 -0.279 0.185 0.531 -0.130 0.013 RESID 5 (L): -2.642 0.260 -0.899 -0.636 0.925 -0.554 RESID 6 (L): -0.123 -0.001 -1.234 -0.807 2.364 0.653 RESID 7 (Y): -3.394 0.425 0.482 -0.242 1.055 0.236 RESID 8 (L): -0.963 0.243 -0.799 0.233 2.815 0.947 RESID 9 (P): ----- -0.235 0.884 -0.749 -0.123 ----- RESID 10 (V): 1.949 -0.149 -1.456 0.166 0.353 0.991 RESID 11 (R): 3.206 -0.034 1.343 -0.094 0.366 0.384 RESID 12 (G): 3.985 ----- -0.716 -0.415 ----- 0.441 RESID 13 (R): 2.512 -0.244 -0.476 0.881 -0.518 -0.011 RESID 14 (E): 1.008 -0.196 0.923 0.545 0.527 0.043 RESID 15 (T): 1.605 -0.319 -0.750 -0.024 -0.609 -0.182 RESID 16 (Y): -0.388 -0.316 -1.537 1.158 0.565 -0.351 RESID 17 (E): -1.967 -0.071 0.436 0.271 -0.300 0.601 RESID 18 (M): -0.315 0.108 -0.179 0.367 0.134 -0.289 RESID 19 (L): -2.215 -0.176 -0.657 0.133 0.138 0.381 RESID 20 (L): -0.009 0.032 0.120 0.515 0.236 0.223 RESID 21 (E): -1.484 0.145 0.784 -0.197 -0.103 -0.888 RESID 22 (I): -2.898 0.085 0.168 -0.607 0.124 -0.345 RESID 23 (K): 2.360 -0.116 -1.356 0.773 0.555 1.098 RESID 24 (E): -0.979 0.243 -0.811 0.448 0.195 -0.030 RESID 25 (S): -2.184 0.137 -0.600 0.474 0.242 -0.846 RESID 26 (L): 0.018 0.053 1.991 0.105 1.718 -0.586 RESID 27 (E): -0.562 0.284 0.801 0.112 0.115 0.659 RESID 28 (L): -0.673 -0.079 -0.610 -0.384 0.498 -0.023 RESID 29 (M): -2.999 -0.070 -0.195 0.243 1.173 -0.918 RESID 30 (Q): -3.652 0.034 -1.822 -1.747 -0.648 -0.996 RESID 31 (Y): 0.816 0.124 0.025 -0.077 -1.373 0.131 RESID 32 (L): -0.815 -1.899 -0.102 0.653 -0.327 -0.292 RESID 34 (Q): ----- 0.181 ----- ----- 0.993 ----- RESID 35 (H): 4.194 0.203 0.141 -0.963 -0.602 -0.157 RESID 36 (T): 2.560 -0.146 -0.452 0.117 0.061 -0.914 RESID 37 (I): 1.687 -0.146 0.209 1.273 0.643 -0.417 RESID 38 (E): -1.246 0.177 0.597 -0.412 -0.138 0.321 RESID 39 (T): -0.154 -0.138 -0.649 0.281 0.345 -0.482 RESID 40 (Y): -0.124 -0.020 0.187 -0.614 0.288 -0.195 RESID 41 (R): 0.799 -0.108 0.659 0.390 -0.033 0.404 RESID 42 (Q): 1.760 0.063 0.275 0.169 0.063 -0.087 RESID 43 (Q): -1.031 0.116 0.106 -0.584 -0.353 -0.373 RESID 44 (Q): 0.501 -0.120 -0.503 -1.061 -0.348 -0.348 RESID 45 (Q): -0.282 0.079 -0.609 0.085 0.238 0.019 RESID 46 (Q): -1.331 0.287 -0.405 -1.747 0.532 -0.164 RESID 47 (Q): -1.046 ----- -0.924 -1.412 0.945 0.087 RESID 48 (H): ----- 0.370 -0.678 -0.987 0.099 ----- RESID 49 (Q): 1.595 0.247 -1.536 -1.125 0.232 0.198 RESID 50 (H): -1.444 0.279 -1.785 -0.974 0.414 0.569 RESID 51 (L): 0.919 0.137 0.283 -0.737 0.287 -0.448 RESID 52 (L): 3.052 0.188 0.457 -0.301 -0.119 0.571 RESID 53 (Q): 0.951 0.069 -0.312 -0.130 -0.056 0.428 RESID 54 (K): -4.466 0.155 -1.004 -1.567 0.362 -0.558 RESID 55 (Q): 3.383 0.152 -1.065 -1.589 0.423 0.247 RESID 56 (T): 3.658 0.417 0.287 -2.216 2.077 -0.429 RESID 57 (S): 0.530 -0.118 0.161 0.078 0.309 0.290 RESID 58 (I): -2.721 -0.087 1.205 -0.715 0.015 -0.497 RESID 59 (Q): 4.717 -0.281 -0.136 0.578 -2.490 0.039 DATA CS_STAT_INFO N RMS: 2.160 ppm Count: 54 Average Difference: -0.165 +/- 2.173 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 57 Average Difference: -0.001 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 56 Average Difference: 0.212 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.800 ppm Count: 56 Average Difference: 0.248 +/- 0.768 ppm DATA CS_STAT_INFO CB RMS: 0.850 ppm Count: 56 Average Difference: -0.228 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 54 Average Difference: 0.026 +/- 0.498 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 123.989 -2.713 RESID 2 (D): HA 4.683 4.683 4.647 0.036 RESID 2 (D): C 175.828 175.828 175.977 -0.149 RESID 2 (D): CA 54.685 54.685 53.974 0.711 RESID 2 (D): CB 40.974 40.974 40.687 0.287 RESID 2 (D): H 8.555 8.555 8.568 -0.013 RESID 3 (D): N 119.296 119.296 117.918 1.378 RESID 3 (D): HA 4.580 4.580 4.593 -0.013 RESID 3 (D): C 175.884 175.884 176.409 -0.525 RESID 3 (D): CA 54.119 54.119 53.341 0.778 RESID 3 (D): CB 41.305 41.305 41.542 -0.237 RESID 3 (D): H 8.004 8.004 7.817 0.187 RESID 4 (E): N 120.922 120.922 121.305 -0.383 RESID 4 (E): HA 4.135 4.135 4.283 -0.148 RESID 4 (E): C 174.979 174.979 176.027 -1.048 RESID 4 (E): CA 56.871 56.871 56.317 0.554 RESID 4 (E): CB 30.780 30.780 29.777 1.003 RESID 4 (E): H 7.945 7.945 7.998 -0.053 RESID 5 (L): N 124.551 124.551 128.639 -4.088 RESID 5 (L): HA 4.539 4.539 4.174 0.365 RESID 5 (L): C 175.305 175.305 175.784 -0.479 RESID 5 (L): CA 54.871 54.871 54.780 0.091 RESID 5 (L): CB 42.841 42.841 41.556 1.285 RESID 5 (L): H 8.042 8.042 8.561 -0.519 RESID 6 (L): N 127.945 127.945 126.419 1.526 RESID 6 (L): HA 4.512 4.512 4.559 -0.047 RESID 6 (L): C 174.919 174.919 176.603 -1.684 RESID 6 (L): CA 53.517 53.517 54.435 -0.918 RESID 6 (L): CB 45.589 45.589 42.940 2.649 RESID 6 (L): H 8.799 8.799 8.099 0.700 RESID 7 (Y): N 117.176 117.176 124.115 -6.939 RESID 7 (Y): HA 5.157 5.157 4.740 0.417 RESID 7 (Y): C 175.335 175.335 175.612 -0.277 RESID 7 (Y): CA 57.432 57.432 57.462 -0.031 RESID 7 (Y): CB 40.944 40.944 39.878 1.066 RESID 7 (Y): H 8.583 8.583 8.511 0.072 RESID 8 (L): N 128.094 128.094 125.259 2.835 RESID 8 (L): HA 5.152 5.152 4.783 0.369 RESID 8 (L): C 173.946 173.946 174.434 -0.488 RESID 8 (L): CA 51.618 51.618 52.678 -1.060 RESID 8 (L): CB 45.412 45.412 43.795 1.617 RESID 8 (L): H 9.308 9.308 8.602 0.706 RESID 9 (P): HA 4.527 4.527 4.755 -0.228 RESID 9 (P): C 176.758 176.758 175.563 1.195 RESID 9 (P): CA 62.090 62.090 62.824 -0.734 RESID 9 (P): CB 31.873 31.873 32.040 -0.167 RESID 10 (V): N 124.047 124.047 123.310 0.737 RESID 10 (V): HA 4.209 4.209 4.357 -0.148 RESID 10 (V): C 173.446 173.446 174.902 -1.456 RESID 10 (V): CA 61.618 61.618 61.458 0.160 RESID 10 (V): CB 35.669 35.669 35.246 0.423 RESID 10 (V): H 9.193 9.193 8.181 1.012 RESID 11 (R): N 127.433 127.433 124.645 2.788 RESID 11 (R): HA 4.699 4.699 4.724 -0.025 RESID 11 (R): C 176.092 176.092 174.961 1.131 RESID 11 (R): CA 55.367 55.367 55.907 -0.540 RESID 11 (R): CB 30.605 30.605 30.886 -0.281 RESID 11 (R): H 9.053 9.053 8.673 0.380 RESID 12 (G): N 115.279 115.279 112.535 2.744 RESID 12 (G): C 173.823 173.823 174.929 -1.106 RESID 12 (G): CA 44.951 44.951 45.071 -0.120 RESID 12 (G): H 8.614 8.614 8.185 0.429 RESID 13 (R): N 125.500 125.500 124.886 0.614 RESID 13 (R): HA 3.852 3.852 4.032 -0.180 RESID 13 (R): C 177.793 177.793 178.008 -0.215 RESID 13 (R): CA 59.204 59.204 59.035 0.169 RESID 13 (R): CB 29.767 29.767 30.200 -0.433 RESID 13 (R): H 8.774 8.774 8.840 -0.066 RESID 14 (E): N 119.254 119.254 118.228 1.026 RESID 14 (E): HA 4.082 4.082 4.187 -0.105 RESID 14 (E): C 179.794 179.794 178.339 1.455 RESID 14 (E): CA 60.362 60.362 59.492 0.870 RESID 14 (E): CB 28.959 28.959 28.541 0.418 RESID 14 (E): H 8.888 8.888 8.886 0.002 RESID 15 (T): N 117.699 117.699 116.422 1.277 RESID 15 (T): HA 3.784 3.784 4.064 -0.280 RESID 15 (T): C 175.457 175.457 176.442 -0.985 RESID 15 (T): CA 66.498 66.498 66.007 0.491 RESID 15 (T): CB 67.813 67.813 68.283 -0.470 RESID 15 (T): H 7.958 7.958 8.094 -0.136 RESID 16 (Y): N 122.365 122.365 123.147 -0.782 RESID 16 (Y): HA 3.742 3.742 3.993 -0.251 RESID 16 (Y): C 175.895 175.895 177.246 -1.351 RESID 16 (Y): CA 63.096 63.096 62.000 1.096 RESID 16 (Y): CB 39.224 39.224 38.541 0.683 RESID 16 (Y): H 8.042 8.042 8.682 -0.640 RESID 17 (E): N 116.940 116.940 118.501 -1.561 RESID 17 (E): HA 3.827 3.827 3.663 0.164 RESID 17 (E): C 179.448 179.448 178.880 0.568 RESID 17 (E): CA 59.879 59.879 59.764 0.115 RESID 17 (E): CB 29.245 29.245 29.653 -0.408 RESID 17 (E): H 8.713 8.713 7.852 0.861 RESID 18 (M): N 118.965 118.965 117.643 1.322 RESID 18 (M): HA 4.291 4.291 4.119 0.172 RESID 18 (M): C 178.050 178.050 178.452 -0.402 RESID 18 (M): CA 58.815 58.815 58.959 -0.144 RESID 18 (M): CB 32.736 32.736 32.444 0.292 RESID 18 (M): H 7.505 7.505 7.740 -0.235 RESID 19 (L): N 117.499 117.499 121.264 -3.765 RESID 19 (L): HA 3.823 3.823 3.911 -0.088 RESID 19 (L): C 178.443 178.443 179.274 -0.831 RESID 19 (L): CA 57.561 57.561 57.675 -0.114 RESID 19 (L): CB 41.755 41.755 41.431 0.324 RESID 19 (L): H 8.151 8.151 8.349 -0.198 RESID 20 (L): N 120.873 120.873 120.023 0.850 RESID 20 (L): HA 3.764 3.764 3.714 0.050 RESID 20 (L): C 178.475 178.475 178.312 0.163 RESID 20 (L): CA 58.702 58.702 58.340 0.362 RESID 20 (L): CB 41.865 41.865 41.625 0.240 RESID 20 (L): H 8.649 8.649 8.297 0.352 RESID 21 (E): N 118.433 118.433 119.640 -1.207 RESID 21 (E): HA 4.061 4.061 3.946 0.115 RESID 21 (E): C 179.572 179.572 179.272 0.300 RESID 21 (E): CA 59.700 59.700 59.901 -0.201 RESID 21 (E): CB 29.294 29.294 29.563 -0.269 RESID 21 (E): H 7.379 7.379 7.663 -0.284 RESID 22 (I): N 116.978 116.978 120.716 -3.738 RESID 22 (I): HA 3.715 3.715 3.777 -0.062 RESID 22 (I): C 177.909 177.909 178.183 -0.274 RESID 22 (I): CA 64.520 64.520 65.299 -0.779 RESID 22 (I): CB 37.912 37.912 38.008 -0.096 RESID 22 (I): H 7.649 7.649 8.459 -0.810 RESID 23 (K): N 122.631 122.631 120.361 2.270 RESID 23 (K): HA 3.708 3.708 3.925 -0.217 RESID 23 (K): C 177.322 177.322 178.869 -1.547 RESID 23 (K): CA 60.543 60.543 59.822 0.721 RESID 23 (K): CB 32.495 32.495 32.195 0.300 RESID 23 (K): H 9.094 9.094 8.180 0.914 RESID 24 (E): N 117.756 117.756 119.218 -1.462 RESID 24 (E): HA 4.241 4.241 4.027 0.214 RESID 24 (E): C 177.755 177.755 179.087 -1.332 RESID 24 (E): CA 59.767 59.767 59.467 0.300 RESID 24 (E): CB 29.767 29.767 29.273 0.494 RESID 24 (E): H 8.320 8.320 8.534 -0.214 RESID 25 (S): N 114.010 114.010 115.663 -1.653 RESID 25 (S): HA 4.174 4.174 4.121 0.053 RESID 25 (S): C 175.840 175.840 177.096 -1.256 RESID 25 (S): CA 62.272 62.272 61.831 0.441 RESID 25 (S): CB 63.277 63.277 62.605 0.672 RESID 25 (S): H 7.425 7.425 8.299 -0.874 RESID 26 (L): N 122.202 122.202 123.690 -1.488 RESID 26 (L): HA 4.045 4.045 4.078 -0.033 RESID 26 (L): C 180.418 180.418 178.671 1.747 RESID 26 (L): CA 57.999 57.999 57.506 0.493 RESID 26 (L): CB 42.710 42.710 42.001 0.709 RESID 26 (L): H 7.625 7.625 7.748 -0.123 RESID 27 (E): N 118.591 118.591 120.282 -1.691 RESID 27 (E): HA 4.079 4.079 4.060 0.019 RESID 27 (E): C 180.128 180.128 179.173 0.955 RESID 27 (E): CA 59.636 59.636 59.911 -0.275 RESID 27 (E): CB 29.557 29.557 29.620 -0.063 RESID 27 (E): H 8.593 8.593 8.333 0.260 RESID 28 (L): N 119.793 119.793 119.308 0.485 RESID 28 (L): HA 3.967 3.967 4.021 -0.054 RESID 28 (L): C 178.567 178.567 179.173 -0.606 RESID 28 (L): CA 57.289 57.289 57.947 -0.658 RESID 28 (L): CB 41.847 41.847 41.797 0.050 RESID 28 (L): H 8.468 8.468 8.555 -0.087 RESID 29 (M): N 115.804 115.804 118.608 -2.804 RESID 29 (M): HA 3.928 3.928 4.035 -0.107 RESID 29 (M): C 177.907 177.907 177.912 -0.005 RESID 29 (M): CA 58.463 58.463 58.676 -0.213 RESID 29 (M): CB 33.047 33.047 32.605 0.442 RESID 29 (M): H 7.279 7.279 7.781 -0.502 RESID 30 (Q): N 114.048 114.048 117.551 -3.503 RESID 30 (Q): HA 4.120 4.120 4.078 0.042 RESID 30 (Q): C 176.520 176.520 178.059 -1.539 RESID 30 (Q): CA 56.935 56.935 58.151 -1.216 RESID 30 (Q): CB 28.342 28.342 28.660 -0.318 RESID 30 (Q): H 7.138 7.138 7.876 -0.738 RESID 31 (Y): N 117.000 117.000 117.330 -0.330 RESID 31 (Y): HA 4.483 4.483 4.381 0.102 RESID 31 (Y): C 176.095 176.095 176.515 -0.420 RESID 31 (Y): CA 58.425 58.425 60.758 -2.333 RESID 31 (Y): CB 38.492 38.492 39.560 -1.068 RESID 31 (Y): H 7.764 7.764 7.930 -0.166 RESID 32 (L): N 120.517 120.517 120.170 0.347 RESID 32 (L): HA 2.906 2.906 4.849 -1.943 RESID 32 (L): C 174.141 174.141 175.043 -0.902 RESID 32 (L): CA 52.337 52.337 51.424 0.913 RESID 32 (L): CB 42.269 42.269 43.621 -1.352 RESID 32 (L): H 7.368 7.368 7.857 -0.489 RESID 34 (Q): HA 4.547 4.547 3.951 0.596 RESID 34 (Q): CB 32.286 32.286 28.869 3.417 RESID 35 (H): N 124.090 124.090 118.400 5.690 RESID 35 (H): HA 4.472 4.472 4.369 0.103 RESID 35 (H): C 177.836 177.836 177.084 0.752 RESID 35 (H): CA 59.366 59.366 58.913 0.453 RESID 35 (H): CB 29.512 29.512 30.012 -0.500 RESID 35 (H): H 8.869 8.869 8.899 -0.030 RESID 36 (T): N 119.182 119.182 117.312 1.870 RESID 36 (T): HA 3.946 3.946 3.957 -0.011 RESID 36 (T): C 176.029 176.029 176.696 -0.667 RESID 36 (T): CA 66.606 66.606 66.972 -0.366 RESID 36 (T): CB 68.598 68.598 68.868 -0.270 RESID 36 (T): H 7.138 7.138 7.677 -0.539 RESID 37 (I): N 122.903 122.903 121.139 1.764 RESID 37 (I): HA 3.562 3.562 3.879 -0.317 RESID 37 (I): C 177.685 177.685 177.594 0.091 RESID 37 (I): CA 65.667 65.667 63.215 2.452 RESID 37 (I): CB 38.204 38.204 36.780 1.424 RESID 37 (I): H 7.193 7.193 8.002 -0.809 RESID 38 (E): N 118.719 118.719 120.848 -2.129 RESID 38 (E): HA 4.049 4.049 3.890 0.159 RESID 38 (E): C 179.575 179.575 178.909 0.666 RESID 38 (E): CA 59.745 59.745 60.190 -0.445 RESID 38 (E): CB 29.441 29.441 29.552 -0.111 RESID 38 (E): H 8.578 8.578 8.009 0.569 RESID 39 (T): N 116.297 116.297 116.402 -0.105 RESID 39 (T): HA 3.936 3.936 3.906 0.030 RESID 39 (T): C 176.203 176.203 175.963 0.240 RESID 39 (T): CA 66.989 66.989 67.170 -0.181 RESID 39 (T): CB 68.845 68.845 68.430 0.415 RESID 39 (T): H 8.124 8.124 8.007 0.117 RESID 40 (Y): N 123.453 123.453 122.117 1.336 RESID 40 (Y): HA 4.223 4.223 4.020 0.203 RESID 40 (Y): C 178.058 178.058 177.563 0.495 RESID 40 (Y): CA 61.902 61.902 61.575 0.327 RESID 40 (Y): CB 38.583 38.583 38.791 -0.207 RESID 40 (Y): H 7.730 7.730 7.819 -0.089 RESID 41 (R): N 119.944 119.944 118.491 1.453 RESID 41 (R): HA 3.802 3.802 3.920 -0.118 RESID 41 (R): C 179.552 179.552 178.333 1.219 RESID 41 (R): CA 60.487 60.487 59.795 0.692 RESID 41 (R): CB 30.078 30.078 30.086 -0.008 RESID 41 (R): H 8.635 8.635 8.709 -0.074 RESID 42 (Q): N 119.455 119.455 119.137 0.318 RESID 42 (Q): HA 4.083 4.083 3.989 0.094 RESID 42 (Q): C 178.700 178.700 178.381 0.319 RESID 42 (Q): CA 58.828 58.828 59.038 -0.210 RESID 42 (Q): CB 28.352 28.352 28.253 0.099 RESID 42 (Q): H 8.225 8.225 8.089 0.136 RESID 43 (Q): N 118.905 118.905 118.692 0.213 RESID 43 (Q): HA 4.088 4.088 3.978 0.110 RESID 43 (Q): C 178.664 178.664 178.522 0.142 RESID 43 (Q): CA 58.347 58.347 58.945 -0.598 RESID 43 (Q): CB 28.179 28.179 28.568 -0.389 RESID 43 (Q): H 7.894 7.894 7.785 0.109 RESID 44 (Q): N 117.762 117.762 119.212 -1.450 RESID 44 (Q): HA 3.947 3.947 4.066 -0.119 RESID 44 (Q): C 178.320 178.320 178.907 -0.587 RESID 44 (Q): CA 57.285 57.285 59.074 -1.789 RESID 44 (Q): CB 28.161 28.161 28.499 -0.338 RESID 44 (Q): H 8.034 8.034 8.201 -0.167 RESID 45 (Q): N 119.382 119.382 118.138 1.244 RESID 45 (Q): HA 4.191 4.191 4.249 -0.058 RESID 45 (Q): C 177.742 177.742 178.896 -1.154 RESID 45 (Q): CA 58.171 58.171 58.667 -0.496 RESID 45 (Q): CB 28.493 28.493 28.239 0.254 RESID 45 (Q): H 7.997 7.997 8.559 -0.562 RESID 46 (Q): N 118.664 118.664 119.992 -1.328 RESID 46 (Q): HA 4.196 4.196 4.322 -0.126 RESID 46 (Q): C 177.540 177.540 178.804 -1.264 RESID 46 (Q): CA 57.685 57.685 58.934 -1.249 RESID 46 (Q): CB 28.743 28.743 28.629 0.114 RESID 46 (Q): H 7.870 7.870 7.688 0.182 RESID 47 (Q): N 118.622 118.622 119.799 -1.177 RESID 47 (Q): C 177.073 177.073 178.226 -1.153 RESID 47 (Q): CA 57.328 57.328 58.773 -1.446 RESID 47 (Q): CB 28.925 28.925 28.681 0.244 RESID 47 (Q): H 8.043 8.043 8.200 -0.157 RESID 48 (H): HA 4.573 4.573 4.217 0.356 RESID 48 (H): C 176.277 176.277 177.560 -1.283 RESID 48 (H): CA 57.913 57.913 59.176 -1.263 RESID 48 (H): CB 30.219 30.219 30.145 0.074 RESID 49 (Q): N 119.554 119.554 116.861 2.693 RESID 49 (Q): HA 4.215 4.215 3.901 0.314 RESID 49 (Q): C 176.896 176.896 178.218 -1.322 RESID 49 (Q): CA 57.545 57.545 58.483 -0.938 RESID 49 (Q): CB 28.874 28.874 28.465 0.409 RESID 49 (Q): H 8.117 8.117 7.695 0.422 RESID 50 (H): N 118.665 118.665 118.226 0.439 RESID 50 (H): HA 4.548 4.548 4.397 0.151 RESID 50 (H): C 176.265 176.265 178.010 -1.745 RESID 50 (H): CA 57.300 57.300 58.923 -1.623 RESID 50 (H): CB 30.189 30.189 29.957 0.232 RESID 50 (H): H 8.138 8.138 7.766 0.372 RESID 51 (L): N 121.208 121.208 120.706 0.502 RESID 51 (L): HA 4.170 4.170 4.207 -0.037 RESID 51 (L): C 177.627 177.627 178.106 -0.479 RESID 51 (L): CA 56.203 56.203 57.760 -1.557 RESID 51 (L): CB 42.144 42.144 42.285 -0.141 RESID 51 (L): H 7.809 7.809 8.463 -0.654 RESID 52 (L): N 120.700 120.700 116.987 3.713 RESID 52 (L): HA 4.178 4.178 4.538 -0.360 RESID 52 (L): C 177.799 177.799 175.636 2.163 RESID 52 (L): CA 55.993 55.993 53.666 2.327 RESID 52 (L): CB 42.118 42.118 42.726 -0.608 RESID 52 (L): H 7.924 7.924 7.433 0.491 RESID 53 (Q): N 119.631 119.631 120.849 -1.218 RESID 53 (Q): HA 4.215 4.215 4.182 0.033 RESID 53 (Q): C 176.327 176.327 175.114 1.213 RESID 53 (Q): CA 56.492 56.492 56.173 0.319 RESID 53 (Q): CB 29.202 29.202 27.785 1.417 RESID 53 (Q): H 7.986 7.986 7.407 0.579 RESID 54 (K): N 121.278 121.278 125.229 -3.951 RESID 54 (K): HA 4.227 4.227 4.411 -0.184 RESID 54 (K): C 176.812 176.812 177.371 -0.559 RESID 54 (K): CA 56.680 56.680 55.524 1.156 RESID 54 (K): CB 32.898 32.898 34.216 -1.318 RESID 54 (K): H 8.053 8.053 8.017 0.036 RESID 55 (Q): N 120.539 120.539 122.659 -2.120 RESID 55 (Q): HA 4.322 4.322 4.252 0.070 RESID 55 (Q): C 176.291 176.291 176.258 0.033 RESID 55 (Q): CA 56.199 56.199 58.737 -2.538 RESID 55 (Q): CB 29.392 29.392 28.910 0.482 RESID 55 (Q): H 8.249 8.249 8.820 -0.571 RESID 56 (T): N 114.334 114.334 111.789 2.545 RESID 56 (T): HA 4.347 4.347 4.013 0.334 RESID 56 (T): C 174.526 174.526 174.021 0.505 RESID 56 (T): CA 62.075 62.075 63.235 -1.160 RESID 56 (T): CB 69.852 69.852 68.451 1.401 RESID 56 (T): H 8.063 8.063 7.820 0.243 RESID 57 (S): N 117.856 117.856 116.051 1.805 RESID 57 (S): HA 4.502 4.502 4.466 0.036 RESID 57 (S): C 174.275 174.275 174.146 0.129 RESID 57 (S): CA 58.405 58.405 59.359 -0.954 RESID 57 (S): CB 63.949 63.949 63.028 0.921 RESID 57 (S): H 8.163 8.163 8.496 -0.333 RESID 58 (I): N 122.144 122.144 120.914 1.230 RESID 58 (I): HA 4.194 4.194 4.381 -0.187 RESID 58 (I): C 176.006 176.006 174.431 1.575 RESID 58 (I): CA 61.275 61.275 59.411 1.864 RESID 58 (I): CB 38.820 38.820 41.128 -2.308 RESID 58 (I): H 8.049 8.049 7.310 0.739 RESID 59 (Q): N 124.842 124.842 123.420 1.422 RESID 59 (Q): HA 4.416 4.416 4.267 0.149 RESID 59 (Q): C 174.974 174.974 175.141 -0.167 RESID 59 (Q): CA 55.845 55.845 56.816 -0.970 RESID 59 (Q): CB 29.748 29.748 28.217 1.531 RESID 59 (Q): H 8.327 8.327 8.499 -0.172 N HA C CA CB H RESID 3 (D): 1.378 -0.013 -0.525 0.778 -0.237 0.187 RESID 4 (E): -0.383 -0.148 -1.048 0.554 1.003 -0.053 RESID 5 (L): -4.088 0.365 -0.479 0.091 1.285 -0.519 RESID 6 (L): 1.526 -0.047 -1.684 -0.918 2.649 0.700 RESID 7 (Y): -6.939 0.417 -0.277 -0.031 1.066 0.072 RESID 8 (L): 2.835 0.369 -0.488 -1.060 1.617 0.706 RESID 9 (P): ----- -0.228 1.195 -0.734 -0.167 ----- RESID 10 (V): 0.737 -0.148 -1.456 0.160 0.423 1.012 RESID 11 (R): 2.788 -0.025 1.131 -0.540 -0.281 0.380 RESID 12 (G): 2.744 ----- -1.106 -0.120 ----- 0.429 RESID 13 (R): 0.614 -0.180 -0.215 0.169 -0.433 -0.066 RESID 14 (E): 1.026 -0.105 1.455 0.870 0.418 0.002 RESID 15 (T): 1.277 -0.280 -0.985 0.491 -0.470 -0.136 RESID 16 (Y): -0.782 -0.251 -1.351 1.096 0.683 -0.640 RESID 17 (E): -1.561 0.164 0.568 0.115 -0.408 0.861 RESID 18 (M): 1.322 0.172 -0.402 -0.144 0.292 -0.235 RESID 19 (L): -3.765 -0.088 -0.831 -0.114 0.324 -0.198 RESID 20 (L): 0.850 0.050 0.163 0.362 0.240 0.352 RESID 21 (E): -1.207 0.115 0.300 -0.201 -0.269 -0.284 RESID 22 (I): -3.738 -0.062 -0.274 -0.779 -0.096 -0.810 RESID 23 (K): 2.270 -0.217 -1.547 0.721 0.300 0.914 RESID 24 (E): -1.462 0.214 -1.332 0.300 0.494 -0.214 RESID 25 (S): -1.653 0.053 -1.256 0.441 0.672 -0.874 RESID 26 (L): -1.488 -0.033 1.747 0.493 0.709 -0.123 RESID 27 (E): -1.691 0.019 0.955 -0.275 -0.063 0.260 RESID 28 (L): 0.485 -0.054 -0.606 -0.658 0.050 -0.087 RESID 29 (M): -2.804 -0.107 -0.005 -0.213 0.442 -0.502 RESID 30 (Q): -3.503 0.042 -1.539 -1.216 -0.318 -0.738 RESID 31 (Y): -0.330 0.102 -0.420 -2.333 -1.068 -0.166 RESID 32 (L): 0.347 -1.943 -0.902 0.913 -1.352 -0.489 RESID 34 (Q): ----- 0.596 ----- ----- 3.417 ----- RESID 35 (H): 5.690 0.103 0.752 0.453 -0.500 -0.030 RESID 36 (T): 1.870 -0.011 -0.667 -0.366 -0.270 -0.539 RESID 37 (I): 1.764 -0.317 0.091 2.452 1.424 -0.809 RESID 38 (E): -2.129 0.159 0.666 -0.445 -0.111 0.569 RESID 39 (T): -0.105 0.030 0.240 -0.181 0.415 0.117 RESID 40 (Y): 1.336 0.203 0.495 0.327 -0.207 -0.089 RESID 41 (R): 1.453 -0.118 1.219 0.692 -0.008 -0.074 RESID 42 (Q): 0.318 0.094 0.319 -0.210 0.099 0.136 RESID 43 (Q): 0.213 0.110 0.142 -0.598 -0.389 0.109 RESID 44 (Q): -1.450 -0.119 -0.587 -1.789 -0.338 -0.167 RESID 45 (Q): 1.244 -0.058 -1.154 -0.496 0.254 -0.562 RESID 46 (Q): -1.328 -0.126 -1.264 -1.249 0.114 0.182 RESID 47 (Q): -1.177 ----- -1.153 -1.446 0.244 -0.157 RESID 48 (H): ----- 0.356 -1.283 -1.263 0.074 ----- RESID 49 (Q): 2.693 0.314 -1.322 -0.938 0.409 0.422 RESID 50 (H): 0.439 0.151 -1.745 -1.623 0.232 0.372 RESID 51 (L): 0.502 -0.037 -0.479 -1.557 -0.141 -0.654 RESID 52 (L): 3.713 -0.360 2.163 2.327 -0.608 0.491 RESID 53 (Q): -1.218 0.033 1.213 0.319 1.417 0.579 RESID 54 (K): -3.951 -0.184 -0.559 1.156 -1.318 0.036 RESID 55 (Q): -2.120 0.070 0.033 -2.538 0.482 -0.571 RESID 56 (T): 2.545 0.334 0.505 -1.160 1.401 0.243 RESID 57 (S): 1.805 0.036 0.129 -0.954 0.921 -0.333 RESID 58 (I): 1.230 -0.187 1.575 1.864 -2.308 0.739 RESID 59 (Q): 1.422 0.149 -0.167 -0.970 1.531 -0.172 DATA CS_STAT_INFO N RMS: 2.298 ppm Count: 54 Average Difference: 0.058 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 57 Average Difference: 0.008 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 56 Average Difference: 0.218 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 56 Average Difference: 0.165 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 56 Average Difference: -0.251 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 54 Average Difference: 0.008 +/- 0.470 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 122.132 -0.856 RESID 2 (D): HA 4.683 4.683 4.690 -0.007 RESID 2 (D): C 175.828 175.828 176.105 -0.277 RESID 2 (D): CA 54.685 54.685 55.011 -0.326 RESID 2 (D): CB 40.974 40.974 41.305 -0.331 RESID 2 (D): H 8.555 8.555 8.624 -0.069 RESID 3 (D): N 119.296 119.296 120.613 -1.317 RESID 3 (D): HA 4.580 4.580 4.765 -0.185 RESID 3 (D): C 175.884 175.884 175.029 0.855 RESID 3 (D): CA 54.119 54.119 53.770 0.348 RESID 3 (D): CB 41.305 41.305 40.727 0.578 RESID 3 (D): H 8.004 8.004 8.251 -0.247 RESID 4 (E): N 120.922 120.922 122.740 -1.818 RESID 4 (E): HA 4.135 4.135 4.277 -0.142 RESID 4 (E): C 174.979 174.979 175.673 -0.694 RESID 4 (E): CA 56.871 56.871 56.023 0.848 RESID 4 (E): CB 30.780 30.780 29.280 1.500 RESID 4 (E): H 7.945 7.945 8.300 -0.355 RESID 5 (L): N 124.551 124.551 127.760 -3.209 RESID 5 (L): HA 4.539 4.539 4.180 0.359 RESID 5 (L): C 175.305 175.305 175.240 0.065 RESID 5 (L): CA 54.871 54.871 55.304 -0.433 RESID 5 (L): CB 42.841 42.841 41.770 1.071 RESID 5 (L): H 8.042 8.042 8.065 -0.023 RESID 6 (L): N 127.945 127.945 127.497 0.448 RESID 6 (L): HA 4.512 4.512 4.312 0.200 RESID 6 (L): C 174.919 174.919 176.382 -1.463 RESID 6 (L): CA 53.517 53.517 53.880 -0.363 RESID 6 (L): CB 45.589 45.589 43.552 2.037 RESID 6 (L): H 8.799 8.799 8.032 0.767 RESID 7 (Y): N 117.176 117.176 121.111 -3.935 RESID 7 (Y): HA 5.157 5.157 5.048 0.109 RESID 7 (Y): C 175.335 175.335 174.760 0.575 RESID 7 (Y): CA 57.432 57.432 56.968 0.464 RESID 7 (Y): CB 40.944 40.944 40.983 -0.040 RESID 7 (Y): H 8.583 8.583 8.192 0.391 RESID 8 (L): N 128.094 128.094 125.523 2.571 RESID 8 (L): HA 5.152 5.152 4.843 0.309 RESID 8 (L): C 173.946 173.946 174.377 -0.431 RESID 8 (L): CA 51.618 51.618 52.377 -0.759 RESID 8 (L): CB 45.412 45.412 43.488 1.924 RESID 8 (L): H 9.308 9.308 8.552 0.756 RESID 9 (P): HA 4.527 4.527 4.685 -0.158 RESID 9 (P): C 176.758 176.758 176.005 0.753 RESID 9 (P): CA 62.090 62.090 63.059 -0.969 RESID 9 (P): CB 31.873 31.873 31.630 0.243 RESID 10 (V): N 124.047 124.047 124.174 -0.127 RESID 10 (V): HA 4.209 4.209 4.364 -0.155 RESID 10 (V): C 173.446 173.446 174.721 -1.275 RESID 10 (V): CA 61.618 61.618 61.232 0.386 RESID 10 (V): CB 35.669 35.669 35.473 0.196 RESID 10 (V): H 9.193 9.193 8.064 1.129 RESID 11 (R): N 127.433 127.433 124.222 3.211 RESID 11 (R): HA 4.699 4.699 4.724 -0.025 RESID 11 (R): C 176.092 176.092 174.883 1.209 RESID 11 (R): CA 55.367 55.367 55.821 -0.454 RESID 11 (R): CB 30.605 30.605 30.540 0.065 RESID 11 (R): H 9.053 9.053 8.696 0.357 RESID 12 (G): N 115.279 115.279 112.635 2.644 RESID 12 (G): C 173.823 173.823 173.649 0.174 RESID 12 (G): CA 44.951 44.951 45.524 -0.573 RESID 12 (G): H 8.614 8.614 8.100 0.514 RESID 13 (R): N 125.500 125.500 124.467 1.033 RESID 13 (R): HA 3.852 3.852 4.116 -0.264 RESID 13 (R): C 177.793 177.793 177.746 0.047 RESID 13 (R): CA 59.204 59.204 58.917 0.287 RESID 13 (R): CB 29.767 29.767 30.297 -0.529 RESID 13 (R): H 8.774 8.774 8.764 0.010 RESID 14 (E): N 119.254 119.254 117.203 2.051 RESID 14 (E): HA 4.082 4.082 4.263 -0.181 RESID 14 (E): C 179.794 179.794 178.681 1.113 RESID 14 (E): CA 60.362 60.362 59.764 0.598 RESID 14 (E): CB 28.959 28.959 28.048 0.911 RESID 14 (E): H 8.888 8.888 8.879 0.009 RESID 15 (T): N 117.699 117.699 116.697 1.002 RESID 15 (T): HA 3.784 3.784 4.079 -0.295 RESID 15 (T): C 175.457 175.457 176.108 -0.651 RESID 15 (T): CA 66.498 66.498 66.861 -0.363 RESID 15 (T): CB 67.813 67.813 68.431 -0.618 RESID 15 (T): H 7.958 7.958 7.955 0.003 RESID 16 (Y): N 122.365 122.365 122.849 -0.484 RESID 16 (Y): HA 3.742 3.742 4.017 -0.275 RESID 16 (Y): C 175.895 175.895 177.416 -1.521 RESID 16 (Y): CA 63.096 63.096 61.428 1.668 RESID 16 (Y): CB 39.224 39.224 38.802 0.422 RESID 16 (Y): H 8.042 8.042 8.681 -0.639 RESID 17 (E): N 116.940 116.940 118.488 -1.548 RESID 17 (E): HA 3.827 3.827 3.702 0.125 RESID 17 (E): C 179.448 179.448 179.178 0.270 RESID 17 (E): CA 59.879 59.879 59.653 0.226 RESID 17 (E): CB 29.245 29.245 29.182 0.063 RESID 17 (E): H 8.713 8.713 8.240 0.473 RESID 18 (M): N 118.965 118.965 119.096 -0.131 RESID 18 (M): HA 4.291 4.291 4.177 0.114 RESID 18 (M): C 178.050 178.050 178.838 -0.788 RESID 18 (M): CA 58.815 58.815 59.207 -0.392 RESID 18 (M): CB 32.736 32.736 33.025 -0.289 RESID 18 (M): H 7.505 7.505 7.844 -0.339 RESID 19 (L): N 117.499 117.499 121.060 -3.561 RESID 19 (L): HA 3.823 3.823 3.989 -0.166 RESID 19 (L): C 178.443 178.443 178.891 -0.448 RESID 19 (L): CA 57.561 57.561 58.834 -1.273 RESID 19 (L): CB 41.755 41.755 41.411 0.344 RESID 19 (L): H 8.151 8.151 8.288 -0.137 RESID 20 (L): N 120.873 120.873 119.622 1.251 RESID 20 (L): HA 3.764 3.764 3.748 0.016 RESID 20 (L): C 178.475 178.475 178.084 0.391 RESID 20 (L): CA 58.702 58.702 58.316 0.386 RESID 20 (L): CB 41.865 41.865 41.476 0.389 RESID 20 (L): H 8.649 8.649 8.629 0.020 RESID 21 (E): N 118.433 118.433 119.731 -1.298 RESID 21 (E): HA 4.061 4.061 3.906 0.155 RESID 21 (E): C 179.572 179.572 179.062 0.510 RESID 21 (E): CA 59.700 59.700 59.752 -0.052 RESID 21 (E): CB 29.294 29.294 29.576 -0.282 RESID 21 (E): H 7.379 7.379 7.811 -0.432 RESID 22 (I): N 116.978 116.978 119.664 -2.686 RESID 22 (I): HA 3.715 3.715 3.758 -0.043 RESID 22 (I): C 177.909 177.909 178.784 -0.875 RESID 22 (I): CA 64.520 64.520 64.996 -0.476 RESID 22 (I): CB 37.912 37.912 37.919 -0.007 RESID 22 (I): H 7.649 7.649 8.218 -0.569 RESID 23 (K): N 122.631 122.631 120.949 1.682 RESID 23 (K): HA 3.708 3.708 3.853 -0.145 RESID 23 (K): C 177.322 177.322 178.721 -1.399 RESID 23 (K): CA 60.543 60.543 59.597 0.946 RESID 23 (K): CB 32.495 32.495 31.960 0.535 RESID 23 (K): H 9.094 9.094 8.235 0.859 RESID 24 (E): N 117.756 117.756 118.651 -0.895 RESID 24 (E): HA 4.241 4.241 4.047 0.194 RESID 24 (E): C 177.755 177.755 179.088 -1.333 RESID 24 (E): CA 59.767 59.767 59.434 0.333 RESID 24 (E): CB 29.767 29.767 29.225 0.542 RESID 24 (E): H 8.320 8.320 8.505 -0.185 RESID 25 (S): N 114.010 114.010 116.028 -2.018 RESID 25 (S): HA 4.174 4.174 4.139 0.035 RESID 25 (S): C 175.840 175.840 176.924 -1.084 RESID 25 (S): CA 62.272 62.272 61.881 0.391 RESID 25 (S): CB 63.277 63.277 62.589 0.688 RESID 25 (S): H 7.425 7.425 7.891 -0.466 RESID 26 (L): N 122.202 122.202 123.306 -1.104 RESID 26 (L): HA 4.045 4.045 3.940 0.105 RESID 26 (L): C 180.418 180.418 178.878 1.540 RESID 26 (L): CA 57.999 57.999 58.027 -0.028 RESID 26 (L): CB 42.710 42.710 41.730 0.980 RESID 26 (L): H 7.625 7.625 7.723 -0.098 RESID 27 (E): N 118.591 118.591 119.901 -1.310 RESID 27 (E): HA 4.079 4.079 3.930 0.149 RESID 27 (E): C 180.128 180.128 179.413 0.715 RESID 27 (E): CA 59.636 59.636 59.681 -0.045 RESID 27 (E): CB 29.557 29.557 29.692 -0.135 RESID 27 (E): H 8.593 8.593 7.909 0.684 RESID 28 (L): N 119.793 119.793 120.480 -0.687 RESID 28 (L): HA 3.967 3.967 4.261 -0.294 RESID 28 (L): C 178.567 178.567 179.145 -0.578 RESID 28 (L): CA 57.289 57.289 57.986 -0.697 RESID 28 (L): CB 41.847 41.847 41.394 0.453 RESID 28 (L): H 8.468 8.468 8.655 -0.187 RESID 29 (M): N 115.804 115.804 118.990 -3.186 RESID 29 (M): HA 3.928 3.928 4.007 -0.079 RESID 29 (M): C 177.907 177.907 177.518 0.389 RESID 29 (M): CA 58.463 58.463 58.891 -0.428 RESID 29 (M): CB 33.047 33.047 32.461 0.586 RESID 29 (M): H 7.279 7.279 8.249 -0.970 RESID 30 (Q): N 114.048 114.048 116.407 -2.359 RESID 30 (Q): HA 4.120 4.120 4.091 0.029 RESID 30 (Q): C 176.520 176.520 177.895 -1.375 RESID 30 (Q): CA 56.935 56.935 58.007 -1.072 RESID 30 (Q): CB 28.342 28.342 28.270 0.072 RESID 30 (Q): H 7.138 7.138 7.839 -0.701 RESID 31 (Y): N 117.000 117.000 118.903 -1.903 RESID 31 (Y): HA 4.483 4.483 4.462 0.021 RESID 31 (Y): C 176.095 176.095 175.734 0.361 RESID 31 (Y): CA 58.425 58.425 59.881 -1.456 RESID 31 (Y): CB 38.492 38.492 39.623 -1.131 RESID 31 (Y): H 7.764 7.764 7.663 0.101 RESID 32 (L): N 120.517 120.517 121.216 -0.699 RESID 32 (L): HA 2.906 2.906 4.886 -1.980 RESID 32 (L): C 174.141 174.141 174.308 -0.167 RESID 32 (L): CA 52.337 52.337 51.399 0.938 RESID 32 (L): CB 42.269 42.269 43.239 -0.970 RESID 32 (L): H 7.368 7.368 7.758 -0.390 RESID 34 (Q): HA 4.547 4.547 4.441 0.106 RESID 34 (Q): CB 32.286 32.286 31.229 1.057 RESID 35 (H): N 124.090 124.090 120.977 3.113 RESID 35 (H): HA 4.472 4.472 4.359 0.113 RESID 35 (H): C 177.836 177.836 177.387 0.449 RESID 35 (H): CA 59.366 59.366 59.639 -0.273 RESID 35 (H): CB 29.512 29.512 29.309 0.203 RESID 35 (H): H 8.869 8.869 8.856 0.013 RESID 36 (T): N 119.182 119.182 115.804 3.378 RESID 36 (T): HA 3.946 3.946 4.102 -0.156 RESID 36 (T): C 176.029 176.029 176.650 -0.621 RESID 36 (T): CA 66.606 66.606 66.982 -0.376 RESID 36 (T): CB 68.598 68.598 68.309 0.288 RESID 36 (T): H 7.138 7.138 8.333 -1.195 RESID 37 (I): N 122.903 122.903 121.798 1.105 RESID 37 (I): HA 3.562 3.562 3.728 -0.166 RESID 37 (I): C 177.685 177.685 177.655 0.030 RESID 37 (I): CA 65.667 65.667 65.522 0.145 RESID 37 (I): CB 38.204 38.204 37.669 0.535 RESID 37 (I): H 7.193 7.193 7.696 -0.503 RESID 38 (E): N 118.719 118.719 120.128 -1.409 RESID 38 (E): HA 4.049 4.049 3.874 0.175 RESID 38 (E): C 179.575 179.575 178.899 0.676 RESID 38 (E): CA 59.745 59.745 60.114 -0.369 RESID 38 (E): CB 29.441 29.441 29.606 -0.165 RESID 38 (E): H 8.578 8.578 8.159 0.419 RESID 39 (T): N 116.297 116.297 117.026 -0.729 RESID 39 (T): HA 3.936 3.936 4.012 -0.076 RESID 39 (T): C 176.203 176.203 176.810 -0.607 RESID 39 (T): CA 66.989 66.989 66.998 -0.009 RESID 39 (T): CB 68.845 68.845 68.572 0.273 RESID 39 (T): H 8.124 8.124 8.341 -0.217 RESID 40 (Y): N 123.453 123.453 122.238 1.215 RESID 40 (Y): HA 4.223 4.223 4.114 0.109 RESID 40 (Y): C 178.058 178.058 177.847 0.211 RESID 40 (Y): CA 61.902 61.902 62.271 -0.369 RESID 40 (Y): CB 38.583 38.583 38.164 0.419 RESID 40 (Y): H 7.730 7.730 8.583 -0.853 RESID 41 (R): N 119.944 119.944 118.809 1.135 RESID 41 (R): HA 3.802 3.802 3.864 -0.062 RESID 41 (R): C 179.552 179.552 178.557 0.995 RESID 41 (R): CA 60.487 60.487 60.034 0.453 RESID 41 (R): CB 30.078 30.078 30.029 0.049 RESID 41 (R): H 8.635 8.635 8.562 0.073 RESID 42 (Q): N 119.455 119.455 119.112 0.343 RESID 42 (Q): HA 4.083 4.083 3.961 0.122 RESID 42 (Q): C 178.700 178.700 178.559 0.141 RESID 42 (Q): CA 58.828 58.828 59.430 -0.602 RESID 42 (Q): CB 28.352 28.352 28.690 -0.338 RESID 42 (Q): H 8.225 8.225 8.248 -0.023 RESID 43 (Q): N 118.905 118.905 118.429 0.476 RESID 43 (Q): HA 4.088 4.088 3.891 0.197 RESID 43 (Q): C 178.664 178.664 179.026 -0.362 RESID 43 (Q): CA 58.347 58.347 58.882 -0.535 RESID 43 (Q): CB 28.179 28.179 28.461 -0.282 RESID 43 (Q): H 7.894 7.894 8.382 -0.488 RESID 44 (Q): N 117.762 117.762 117.906 -0.144 RESID 44 (Q): HA 3.947 3.947 4.059 -0.112 RESID 44 (Q): C 178.320 178.320 178.736 -0.416 RESID 44 (Q): CA 57.285 57.285 58.614 -1.329 RESID 44 (Q): CB 28.161 28.161 28.437 -0.276 RESID 44 (Q): H 8.034 8.034 8.178 -0.144 RESID 45 (Q): N 119.382 119.382 120.823 -1.441 RESID 45 (Q): HA 4.191 4.191 3.990 0.201 RESID 45 (Q): C 177.742 177.742 178.515 -0.773 RESID 45 (Q): CA 58.171 58.171 58.996 -0.825 RESID 45 (Q): CB 28.493 28.493 28.477 0.017 RESID 45 (Q): H 7.997 7.997 8.369 -0.372 RESID 46 (Q): N 118.664 118.664 118.747 -0.083 RESID 46 (Q): HA 4.196 4.196 4.039 0.157 RESID 46 (Q): C 177.540 177.540 178.055 -0.515 RESID 46 (Q): CA 57.685 57.685 59.038 -1.353 RESID 46 (Q): CB 28.743 28.743 28.331 0.412 RESID 46 (Q): H 7.870 7.870 8.561 -0.691 RESID 47 (Q): N 118.622 118.622 120.032 -1.410 RESID 47 (Q): C 177.073 177.073 177.729 -0.656 RESID 47 (Q): CA 57.328 57.328 59.423 -2.095 RESID 47 (Q): CB 28.925 28.925 28.614 0.310 RESID 47 (Q): H 8.043 8.043 7.728 0.315 RESID 48 (H): HA 4.573 4.573 4.331 0.242 RESID 48 (H): C 176.277 176.277 177.825 -1.548 RESID 48 (H): CA 57.913 57.913 59.531 -1.618 RESID 48 (H): CB 30.219 30.219 29.832 0.387 RESID 49 (Q): N 119.554 119.554 118.102 1.452 RESID 49 (Q): HA 4.215 4.215 4.051 0.164 RESID 49 (Q): C 176.896 176.896 178.567 -1.671 RESID 49 (Q): CA 57.545 57.545 59.141 -1.596 RESID 49 (Q): CB 28.874 28.874 28.851 0.023 RESID 49 (Q): H 8.117 8.117 7.944 0.173 RESID 50 (H): N 118.665 118.665 120.563 -1.898 RESID 50 (H): HA 4.548 4.548 4.374 0.174 RESID 50 (H): C 176.265 176.265 178.305 -2.040 RESID 50 (H): CA 57.300 57.300 58.780 -1.480 RESID 50 (H): CB 30.189 30.189 30.280 -0.091 RESID 50 (H): H 8.138 8.138 8.434 -0.296 RESID 51 (L): N 121.208 121.208 120.745 0.463 RESID 51 (L): HA 4.170 4.170 4.044 0.126 RESID 51 (L): C 177.627 177.627 177.962 -0.335 RESID 51 (L): CA 56.203 56.203 57.446 -1.242 RESID 51 (L): CB 42.144 42.144 42.498 -0.354 RESID 51 (L): H 7.809 7.809 8.379 -0.570 RESID 52 (L): N 120.700 120.700 118.287 2.413 RESID 52 (L): HA 4.178 4.178 4.530 -0.352 RESID 52 (L): C 177.799 177.799 175.279 2.520 RESID 52 (L): CA 55.993 55.993 53.806 2.187 RESID 52 (L): CB 42.118 42.118 42.002 0.116 RESID 52 (L): H 7.924 7.924 7.532 0.392 RESID 53 (Q): N 119.631 119.631 116.048 3.583 RESID 53 (Q): HA 4.215 4.215 4.011 0.204 RESID 53 (Q): C 176.327 176.327 174.883 1.444 RESID 53 (Q): CA 56.492 56.492 57.012 -0.520 RESID 53 (Q): CB 29.202 29.202 25.742 3.460 RESID 53 (Q): H 7.986 7.986 7.476 0.510 RESID 54 (K): N 121.278 121.278 119.725 1.553 RESID 54 (K): HA 4.227 4.227 4.645 -0.418 RESID 54 (K): C 176.812 176.812 176.978 -0.166 RESID 54 (K): CA 56.680 56.680 53.453 3.227 RESID 54 (K): CB 32.898 32.898 33.801 -0.903 RESID 54 (K): H 8.053 8.053 8.286 -0.233 RESID 55 (Q): N 120.539 120.539 123.947 -3.408 RESID 55 (Q): HA 4.322 4.322 4.144 0.178 RESID 55 (Q): C 176.291 176.291 175.375 0.916 RESID 55 (Q): CA 56.199 56.199 57.553 -1.353 RESID 55 (Q): CB 29.392 29.392 26.481 2.911 RESID 55 (Q): H 8.249 8.249 8.810 -0.561 RESID 56 (T): N 114.334 114.334 114.272 0.062 RESID 56 (T): HA 4.347 4.347 4.414 -0.067 RESID 56 (T): C 174.526 174.526 174.329 0.197 RESID 56 (T): CA 62.075 62.075 61.102 0.973 RESID 56 (T): CB 69.852 69.852 69.473 0.379 RESID 56 (T): H 8.063 8.063 7.931 0.132 RESID 57 (S): N 117.856 117.856 117.849 0.007 RESID 57 (S): HA 4.502 4.502 3.917 0.585 RESID 57 (S): C 174.275 174.275 172.633 1.642 RESID 57 (S): CA 58.405 58.405 58.282 0.123 RESID 57 (S): CB 63.949 63.949 62.723 1.226 RESID 57 (S): H 8.163 8.163 8.227 -0.064 RESID 58 (I): N 122.144 122.144 121.661 0.483 RESID 58 (I): HA 4.194 4.194 4.146 0.048 RESID 58 (I): C 176.006 176.006 174.675 1.331 RESID 58 (I): CA 61.275 61.275 60.108 1.167 RESID 58 (I): CB 38.820 38.820 39.970 -1.150 RESID 58 (I): H 8.049 8.049 7.219 0.830 RESID 59 (Q): N 124.842 124.842 125.344 -0.502 RESID 59 (Q): HA 4.416 4.416 4.369 0.047 RESID 59 (Q): C 174.974 174.974 175.292 -0.318 RESID 59 (Q): CA 55.845 55.845 56.404 -0.559 RESID 59 (Q): CB 29.748 29.748 29.489 0.259 RESID 59 (Q): H 8.327 8.327 8.385 -0.058 N HA C CA CB H RESID 3 (D): -1.317 -0.185 0.855 0.348 0.578 -0.247 RESID 4 (E): -1.818 -0.142 -0.694 0.848 1.500 -0.355 RESID 5 (L): -3.209 0.359 0.065 -0.433 1.071 -0.023 RESID 6 (L): 0.448 0.200 -1.463 -0.363 2.037 0.767 RESID 7 (Y): -3.935 0.109 0.575 0.464 -0.040 0.391 RESID 8 (L): 2.571 0.309 -0.431 -0.759 1.924 0.756 RESID 9 (P): ----- -0.158 0.753 -0.969 0.243 ----- RESID 10 (V): -0.127 -0.155 -1.275 0.386 0.196 1.129 RESID 11 (R): 3.211 -0.025 1.209 -0.454 0.065 0.357 RESID 12 (G): 2.644 ----- 0.174 -0.573 ----- 0.514 RESID 13 (R): 1.033 -0.264 0.047 0.287 -0.529 0.010 RESID 14 (E): 2.051 -0.181 1.113 0.598 0.911 0.009 RESID 15 (T): 1.002 -0.295 -0.651 -0.363 -0.618 0.003 RESID 16 (Y): -0.484 -0.275 -1.521 1.668 0.422 -0.639 RESID 17 (E): -1.548 0.125 0.270 0.226 0.063 0.473 RESID 18 (M): -0.131 0.114 -0.788 -0.392 -0.289 -0.339 RESID 19 (L): -3.561 -0.166 -0.448 -1.273 0.344 -0.137 RESID 20 (L): 1.251 0.016 0.391 0.386 0.389 0.020 RESID 21 (E): -1.298 0.155 0.510 -0.052 -0.282 -0.432 RESID 22 (I): -2.686 -0.043 -0.875 -0.476 -0.007 -0.569 RESID 23 (K): 1.682 -0.145 -1.399 0.946 0.535 0.859 RESID 24 (E): -0.895 0.194 -1.333 0.333 0.542 -0.185 RESID 25 (S): -2.018 0.035 -1.084 0.391 0.688 -0.466 RESID 26 (L): -1.104 0.105 1.540 -0.028 0.980 -0.098 RESID 27 (E): -1.310 0.149 0.715 -0.045 -0.135 0.684 RESID 28 (L): -0.687 -0.294 -0.578 -0.697 0.453 -0.187 RESID 29 (M): -3.186 -0.079 0.389 -0.428 0.586 -0.970 RESID 30 (Q): -2.359 0.029 -1.375 -1.072 0.072 -0.701 RESID 31 (Y): -1.903 0.021 0.361 -1.456 -1.131 0.101 RESID 32 (L): -0.699 -1.980 -0.167 0.938 -0.970 -0.390 RESID 34 (Q): ----- 0.106 ----- ----- 1.057 ----- RESID 35 (H): 3.113 0.113 0.449 -0.273 0.203 0.013 RESID 36 (T): 3.378 -0.156 -0.621 -0.376 0.288 -1.195 RESID 37 (I): 1.105 -0.166 0.030 0.145 0.535 -0.503 RESID 38 (E): -1.409 0.175 0.676 -0.369 -0.165 0.419 RESID 39 (T): -0.729 -0.076 -0.607 -0.009 0.273 -0.217 RESID 40 (Y): 1.215 0.109 0.211 -0.369 0.419 -0.853 RESID 41 (R): 1.135 -0.062 0.995 0.453 0.049 0.073 RESID 42 (Q): 0.343 0.122 0.141 -0.602 -0.338 -0.023 RESID 43 (Q): 0.476 0.197 -0.362 -0.535 -0.282 -0.488 RESID 44 (Q): -0.144 -0.112 -0.416 -1.329 -0.276 -0.144 RESID 45 (Q): -1.441 0.201 -0.773 -0.825 0.017 -0.372 RESID 46 (Q): -0.083 0.157 -0.515 -1.353 0.412 -0.691 RESID 47 (Q): -1.410 ----- -0.656 -2.095 0.310 0.315 RESID 48 (H): ----- 0.242 -1.548 -1.618 0.387 ----- RESID 49 (Q): 1.452 0.164 -1.671 -1.596 0.023 0.173 RESID 50 (H): -1.898 0.174 -2.040 -1.480 -0.091 -0.296 RESID 51 (L): 0.463 0.126 -0.335 -1.242 -0.354 -0.570 RESID 52 (L): 2.413 -0.352 2.520 2.187 0.116 0.392 RESID 53 (Q): 3.583 0.204 1.444 -0.520 3.460 0.510 RESID 54 (K): 1.553 -0.418 -0.166 3.227 -0.903 -0.233 RESID 55 (Q): -3.408 0.178 0.916 -1.353 2.911 -0.561 RESID 56 (T): 0.062 -0.067 0.197 0.973 0.379 0.132 RESID 57 (S): 0.007 0.585 1.642 0.123 1.226 -0.064 RESID 58 (I): 0.483 0.048 1.331 1.167 -1.150 0.830 RESID 59 (Q): -0.502 0.047 -0.318 -0.559 0.259 -0.058 DATA CS_STAT_INFO N RMS: 1.875 ppm Count: 54 Average Difference: 0.176 +/- 1.884 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 57 Average Difference: 0.013 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 56 Average Difference: 0.087 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 56 Average Difference: 0.189 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.903 ppm Count: 56 Average Difference: -0.322 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 54 Average Difference: 0.058 +/- 0.494 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 123.942 -2.666 RESID 2 (D): HA 4.683 4.683 4.405 0.278 RESID 2 (D): C 175.828 175.828 176.881 -1.053 RESID 2 (D): CA 54.685 54.685 56.445 -1.760 RESID 2 (D): CB 40.974 40.974 40.768 0.206 RESID 2 (D): H 8.555 8.555 8.711 -0.156 RESID 3 (D): N 119.296 119.296 118.595 0.701 RESID 3 (D): HA 4.580 4.580 4.464 0.116 RESID 3 (D): C 175.884 175.884 175.653 0.231 RESID 3 (D): CA 54.119 54.119 54.693 -0.574 RESID 3 (D): CB 41.305 41.305 40.847 0.458 RESID 3 (D): H 8.004 8.004 8.617 -0.613 RESID 4 (E): N 120.922 120.922 116.153 4.769 RESID 4 (E): HA 4.135 4.135 4.028 0.107 RESID 4 (E): C 174.979 174.979 175.319 -0.340 RESID 4 (E): CA 56.871 56.871 56.429 0.442 RESID 4 (E): CB 30.780 30.780 29.957 0.823 RESID 4 (E): H 7.945 7.945 7.763 0.182 RESID 5 (L): N 124.551 124.551 122.838 1.713 RESID 5 (L): HA 4.539 4.539 4.193 0.346 RESID 5 (L): C 175.305 175.305 175.481 -0.176 RESID 5 (L): CA 54.871 54.871 55.253 -0.382 RESID 5 (L): CB 42.841 42.841 41.308 1.533 RESID 5 (L): H 8.042 8.042 8.235 -0.193 RESID 6 (L): N 127.945 127.945 125.792 2.153 RESID 6 (L): HA 4.512 4.512 4.369 0.143 RESID 6 (L): C 174.919 174.919 176.153 -1.234 RESID 6 (L): CA 53.517 53.517 54.234 -0.717 RESID 6 (L): CB 45.589 45.589 43.026 2.563 RESID 6 (L): H 8.799 8.799 7.521 1.278 RESID 7 (Y): N 117.176 117.176 120.486 -3.310 RESID 7 (Y): HA 5.157 5.157 4.728 0.429 RESID 7 (Y): C 175.335 175.335 175.141 0.194 RESID 7 (Y): CA 57.432 57.432 57.518 -0.086 RESID 7 (Y): CB 40.944 40.944 39.822 1.122 RESID 7 (Y): H 8.583 8.583 8.227 0.356 RESID 8 (L): N 128.094 128.094 128.650 -0.556 RESID 8 (L): HA 5.152 5.152 4.901 0.251 RESID 8 (L): C 173.946 173.946 174.687 -0.741 RESID 8 (L): CA 51.618 51.618 51.646 -0.028 RESID 8 (L): CB 45.412 45.412 42.494 2.918 RESID 8 (L): H 9.308 9.308 8.343 0.965 RESID 9 (P): HA 4.527 4.527 4.724 -0.197 RESID 9 (P): C 176.758 176.758 175.663 1.095 RESID 9 (P): CA 62.090 62.090 62.877 -0.787 RESID 9 (P): CB 31.873 31.873 32.017 -0.144 RESID 10 (V): N 124.047 124.047 122.540 1.507 RESID 10 (V): HA 4.209 4.209 4.379 -0.170 RESID 10 (V): C 173.446 173.446 174.817 -1.371 RESID 10 (V): CA 61.618 61.618 60.910 0.708 RESID 10 (V): CB 35.669 35.669 35.052 0.617 RESID 10 (V): H 9.193 9.193 8.019 1.174 RESID 11 (R): N 127.433 127.433 124.292 3.141 RESID 11 (R): HA 4.699 4.699 4.724 -0.025 RESID 11 (R): C 176.092 176.092 174.920 1.172 RESID 11 (R): CA 55.367 55.367 55.648 -0.281 RESID 11 (R): CB 30.605 30.605 30.398 0.207 RESID 11 (R): H 9.053 9.053 8.692 0.361 RESID 12 (G): N 115.279 115.279 112.102 3.177 RESID 12 (G): C 173.823 173.823 174.161 -0.338 RESID 12 (G): CA 44.951 44.951 45.454 -0.503 RESID 12 (G): H 8.614 8.614 8.119 0.495 RESID 13 (R): N 125.500 125.500 123.882 1.618 RESID 13 (R): HA 3.852 3.852 4.143 -0.291 RESID 13 (R): C 177.793 177.793 177.739 0.054 RESID 13 (R): CA 59.204 59.204 58.395 0.809 RESID 13 (R): CB 29.767 29.767 30.111 -0.344 RESID 13 (R): H 8.774 8.774 8.712 0.062 RESID 14 (E): N 119.254 119.254 118.080 1.174 RESID 14 (E): HA 4.082 4.082 4.452 -0.370 RESID 14 (E): C 179.794 179.794 178.697 1.097 RESID 14 (E): CA 60.362 60.362 59.690 0.672 RESID 14 (E): CB 28.959 28.959 28.897 0.062 RESID 14 (E): H 8.888 8.888 8.894 -0.006 RESID 15 (T): N 117.699 117.699 117.044 0.655 RESID 15 (T): HA 3.784 3.784 4.078 -0.294 RESID 15 (T): C 175.457 175.457 176.182 -0.725 RESID 15 (T): CA 66.498 66.498 66.529 -0.031 RESID 15 (T): CB 67.813 67.813 68.240 -0.427 RESID 15 (T): H 7.958 7.958 8.278 -0.320 RESID 16 (Y): N 122.365 122.365 122.300 0.065 RESID 16 (Y): HA 3.742 3.742 4.059 -0.317 RESID 16 (Y): C 175.895 175.895 177.348 -1.453 RESID 16 (Y): CA 63.096 63.096 61.141 1.955 RESID 16 (Y): CB 39.224 39.224 38.921 0.303 RESID 16 (Y): H 8.042 8.042 8.241 -0.199 RESID 17 (E): N 116.940 116.940 119.160 -2.220 RESID 17 (E): HA 3.827 3.827 3.799 0.028 RESID 17 (E): C 179.448 179.448 178.859 0.589 RESID 17 (E): CA 59.879 59.879 59.916 -0.037 RESID 17 (E): CB 29.245 29.245 29.702 -0.457 RESID 17 (E): H 8.713 8.713 8.098 0.615 RESID 18 (M): N 118.965 118.965 118.307 0.658 RESID 18 (M): HA 4.291 4.291 4.186 0.105 RESID 18 (M): C 178.050 178.050 178.241 -0.191 RESID 18 (M): CA 58.815 58.815 58.725 0.090 RESID 18 (M): CB 32.736 32.736 32.005 0.731 RESID 18 (M): H 7.505 7.505 8.196 -0.691 RESID 19 (L): N 117.499 117.499 120.805 -3.306 RESID 19 (L): HA 3.823 3.823 3.929 -0.106 RESID 19 (L): C 178.443 178.443 179.156 -0.713 RESID 19 (L): CA 57.561 57.561 57.799 -0.238 RESID 19 (L): CB 41.755 41.755 41.487 0.268 RESID 19 (L): H 8.151 8.151 8.046 0.105 RESID 20 (L): N 120.873 120.873 119.528 1.345 RESID 20 (L): HA 3.764 3.764 3.704 0.060 RESID 20 (L): C 178.475 178.475 179.155 -0.680 RESID 20 (L): CA 58.702 58.702 58.196 0.506 RESID 20 (L): CB 41.865 41.865 41.372 0.493 RESID 20 (L): H 8.649 8.649 8.345 0.304 RESID 21 (E): N 118.433 118.433 118.926 -0.493 RESID 21 (E): HA 4.061 4.061 4.021 0.040 RESID 21 (E): C 179.572 179.572 179.634 -0.062 RESID 21 (E): CA 59.700 59.700 59.161 0.539 RESID 21 (E): CB 29.294 29.294 29.197 0.097 RESID 21 (E): H 7.379 7.379 8.013 -0.634 RESID 22 (I): N 116.978 116.978 120.588 -3.610 RESID 22 (I): HA 3.715 3.715 3.671 0.044 RESID 22 (I): C 177.909 177.909 177.985 -0.076 RESID 22 (I): CA 64.520 64.520 65.309 -0.789 RESID 22 (I): CB 37.912 37.912 37.732 0.180 RESID 22 (I): H 7.649 7.649 8.209 -0.560 RESID 23 (K): N 122.631 122.631 121.088 1.543 RESID 23 (K): HA 3.708 3.708 3.879 -0.171 RESID 23 (K): C 177.322 177.322 178.553 -1.231 RESID 23 (K): CA 60.543 60.543 59.979 0.564 RESID 23 (K): CB 32.495 32.495 32.269 0.226 RESID 23 (K): H 9.094 9.094 8.351 0.743 RESID 24 (E): N 117.756 117.756 119.208 -1.452 RESID 24 (E): HA 4.241 4.241 3.971 0.270 RESID 24 (E): C 177.755 177.755 178.955 -1.200 RESID 24 (E): CA 59.767 59.767 59.463 0.304 RESID 24 (E): CB 29.767 29.767 29.400 0.367 RESID 24 (E): H 8.320 8.320 8.344 -0.024 RESID 25 (S): N 114.010 114.010 115.621 -1.611 RESID 25 (S): HA 4.174 4.174 4.167 0.007 RESID 25 (S): C 175.840 175.840 176.619 -0.779 RESID 25 (S): CA 62.272 62.272 61.753 0.519 RESID 25 (S): CB 63.277 63.277 63.058 0.219 RESID 25 (S): H 7.425 7.425 8.275 -0.850 RESID 26 (L): N 122.202 122.202 122.121 0.081 RESID 26 (L): HA 4.045 4.045 4.111 -0.066 RESID 26 (L): C 180.418 180.418 178.611 1.807 RESID 26 (L): CA 57.999 57.999 57.852 0.147 RESID 26 (L): CB 42.710 42.710 41.132 1.578 RESID 26 (L): H 7.625 7.625 7.908 -0.283 RESID 27 (E): N 118.591 118.591 119.393 -0.802 RESID 27 (E): HA 4.079 4.079 4.025 0.054 RESID 27 (E): C 180.128 180.128 179.742 0.386 RESID 27 (E): CA 59.636 59.636 59.415 0.221 RESID 27 (E): CB 29.557 29.557 29.393 0.164 RESID 27 (E): H 8.593 8.593 8.300 0.293 RESID 28 (L): N 119.793 119.793 120.830 -1.037 RESID 28 (L): HA 3.967 3.967 4.256 -0.289 RESID 28 (L): C 178.567 178.567 179.275 -0.708 RESID 28 (L): CA 57.289 57.289 57.629 -0.340 RESID 28 (L): CB 41.847 41.847 41.312 0.534 RESID 28 (L): H 8.468 8.468 8.599 -0.131 RESID 29 (M): N 115.804 115.804 118.361 -2.557 RESID 29 (M): HA 3.928 3.928 4.026 -0.098 RESID 29 (M): C 177.907 177.907 177.899 0.008 RESID 29 (M): CA 58.463 58.463 58.109 0.354 RESID 29 (M): CB 33.047 33.047 31.990 1.057 RESID 29 (M): H 7.279 7.279 8.302 -1.023 RESID 30 (Q): N 114.048 114.048 116.621 -2.573 RESID 30 (Q): HA 4.120 4.120 4.014 0.106 RESID 30 (Q): C 176.520 176.520 177.775 -1.255 RESID 30 (Q): CA 56.935 56.935 58.024 -1.089 RESID 30 (Q): CB 28.342 28.342 28.959 -0.617 RESID 30 (Q): H 7.138 7.138 8.144 -1.006 RESID 31 (Y): N 117.000 117.000 117.043 -0.043 RESID 31 (Y): HA 4.483 4.483 4.401 0.082 RESID 31 (Y): C 176.095 176.095 176.670 -0.575 RESID 31 (Y): CA 58.425 58.425 60.534 -2.109 RESID 31 (Y): CB 38.492 38.492 39.306 -0.814 RESID 31 (Y): H 7.764 7.764 7.526 0.238 RESID 32 (L): N 120.517 120.517 120.596 -0.079 RESID 32 (L): HA 2.906 2.906 4.332 -1.426 RESID 32 (L): C 174.141 174.141 175.331 -1.190 RESID 32 (L): CA 52.337 52.337 54.337 -2.000 RESID 32 (L): CB 42.269 42.269 41.960 0.309 RESID 32 (L): H 7.368 7.368 8.073 -0.705 RESID 34 (Q): HA 4.547 4.547 4.260 0.287 RESID 34 (Q): CB 32.286 32.286 27.944 4.342 RESID 35 (H): N 124.090 124.090 120.266 3.824 RESID 35 (H): HA 4.472 4.472 4.249 0.223 RESID 35 (H): C 177.836 177.836 177.380 0.456 RESID 35 (H): CA 59.366 59.366 60.792 -1.426 RESID 35 (H): CB 29.512 29.512 29.707 -0.195 RESID 35 (H): H 8.869 8.869 8.460 0.409 RESID 36 (T): N 119.182 119.182 114.326 4.856 RESID 36 (T): HA 3.946 3.946 3.951 -0.005 RESID 36 (T): C 176.029 176.029 176.208 -0.179 RESID 36 (T): CA 66.606 66.606 66.559 0.047 RESID 36 (T): CB 68.598 68.598 68.233 0.366 RESID 36 (T): H 7.138 7.138 8.571 -1.433 RESID 37 (I): N 122.903 122.903 121.382 1.521 RESID 37 (I): HA 3.562 3.562 3.840 -0.278 RESID 37 (I): C 177.685 177.685 177.481 0.204 RESID 37 (I): CA 65.667 65.667 64.740 0.927 RESID 37 (I): CB 38.204 38.204 37.613 0.591 RESID 37 (I): H 7.193 7.193 7.825 -0.632 RESID 38 (E): N 118.719 118.719 120.160 -1.441 RESID 38 (E): HA 4.049 4.049 3.965 0.084 RESID 38 (E): C 179.575 179.575 179.120 0.455 RESID 38 (E): CA 59.745 59.745 60.215 -0.470 RESID 38 (E): CB 29.441 29.441 29.640 -0.199 RESID 38 (E): H 8.578 8.578 8.470 0.108 RESID 39 (T): N 116.297 116.297 115.987 0.310 RESID 39 (T): HA 3.936 3.936 3.973 -0.037 RESID 39 (T): C 176.203 176.203 176.289 -0.086 RESID 39 (T): CA 66.989 66.989 66.764 0.224 RESID 39 (T): CB 68.845 68.845 68.514 0.330 RESID 39 (T): H 8.124 8.124 7.944 0.180 RESID 40 (Y): N 123.453 123.453 123.771 -0.318 RESID 40 (Y): HA 4.223 4.223 4.113 0.110 RESID 40 (Y): C 178.058 178.058 177.482 0.576 RESID 40 (Y): CA 61.902 61.902 61.379 0.523 RESID 40 (Y): CB 38.583 38.583 38.360 0.223 RESID 40 (Y): H 7.730 7.730 8.303 -0.573 RESID 41 (R): N 119.944 119.944 118.695 1.249 RESID 41 (R): HA 3.802 3.802 3.832 -0.030 RESID 41 (R): C 179.552 179.552 179.063 0.489 RESID 41 (R): CA 60.487 60.487 58.185 2.301 RESID 41 (R): CB 30.078 30.078 29.467 0.611 RESID 41 (R): H 8.635 8.635 8.486 0.149 RESID 42 (Q): N 119.455 119.455 119.532 -0.077 RESID 42 (Q): HA 4.083 4.083 3.998 0.085 RESID 42 (Q): C 178.700 178.700 178.552 0.148 RESID 42 (Q): CA 58.828 58.828 59.303 -0.475 RESID 42 (Q): CB 28.352 28.352 28.402 -0.050 RESID 42 (Q): H 8.225 8.225 8.089 0.136 RESID 43 (Q): N 118.905 118.905 118.008 0.897 RESID 43 (Q): HA 4.088 4.088 4.114 -0.026 RESID 43 (Q): C 178.664 178.664 178.712 -0.048 RESID 43 (Q): CA 58.347 58.347 58.192 0.155 RESID 43 (Q): CB 28.179 28.179 28.103 0.076 RESID 43 (Q): H 7.894 7.894 7.979 -0.085 RESID 44 (Q): N 117.762 117.762 119.891 -2.129 RESID 44 (Q): HA 3.947 3.947 3.773 0.174 RESID 44 (Q): C 178.320 178.320 178.041 0.279 RESID 44 (Q): CA 57.285 57.285 59.053 -1.768 RESID 44 (Q): CB 28.161 28.161 28.302 -0.141 RESID 44 (Q): H 8.034 8.034 8.086 -0.052 RESID 45 (Q): N 119.382 119.382 118.822 0.560 RESID 45 (Q): HA 4.191 4.191 4.061 0.130 RESID 45 (Q): C 177.742 177.742 178.728 -0.986 RESID 45 (Q): CA 58.171 58.171 58.115 0.056 RESID 45 (Q): CB 28.493 28.493 28.480 0.013 RESID 45 (Q): H 7.997 7.997 7.588 0.409 RESID 46 (Q): N 118.664 118.664 119.382 -0.718 RESID 46 (Q): HA 4.196 4.196 3.710 0.486 RESID 46 (Q): C 177.540 177.540 178.117 -0.577 RESID 46 (Q): CA 57.685 57.685 58.931 -1.246 RESID 46 (Q): CB 28.743 28.743 28.274 0.469 RESID 46 (Q): H 7.870 7.870 8.431 -0.561 RESID 47 (Q): N 118.622 118.622 117.968 0.654 RESID 47 (Q): C 177.073 177.073 178.613 -1.540 RESID 47 (Q): CA 57.328 57.328 58.943 -1.615 RESID 47 (Q): CB 28.925 28.925 28.504 0.421 RESID 47 (Q): H 8.043 8.043 7.788 0.255 RESID 48 (H): HA 4.573 4.573 4.247 0.326 RESID 48 (H): C 176.277 176.277 178.199 -1.922 RESID 48 (H): CA 57.913 57.913 59.800 -1.887 RESID 48 (H): CB 30.219 30.219 29.528 0.691 RESID 49 (Q): N 119.554 119.554 117.622 1.932 RESID 49 (Q): HA 4.215 4.215 4.066 0.149 RESID 49 (Q): C 176.896 176.896 178.008 -1.112 RESID 49 (Q): CA 57.545 57.545 58.159 -0.614 RESID 49 (Q): CB 28.874 28.874 28.277 0.597 RESID 49 (Q): H 8.117 8.117 7.471 0.646 RESID 50 (H): N 118.665 118.665 118.014 0.651 RESID 50 (H): HA 4.548 4.548 4.275 0.273 RESID 50 (H): C 176.265 176.265 178.019 -1.754 RESID 50 (H): CA 57.300 57.300 58.129 -0.829 RESID 50 (H): CB 30.189 30.189 29.984 0.205 RESID 50 (H): H 8.138 8.138 8.122 0.016 RESID 51 (L): N 121.208 121.208 120.564 0.644 RESID 51 (L): HA 4.170 4.170 4.115 0.055 RESID 51 (L): C 177.627 177.627 178.072 -0.445 RESID 51 (L): CA 56.203 56.203 57.792 -1.589 RESID 51 (L): CB 42.144 42.144 41.996 0.148 RESID 51 (L): H 7.809 7.809 7.937 -0.128 RESID 52 (L): N 120.700 120.700 116.797 3.903 RESID 52 (L): HA 4.178 4.178 4.254 -0.076 RESID 52 (L): C 177.799 177.799 176.455 1.344 RESID 52 (L): CA 55.993 55.993 54.198 1.795 RESID 52 (L): CB 42.118 42.118 41.583 0.535 RESID 52 (L): H 7.924 7.924 7.259 0.665 RESID 53 (Q): N 119.631 119.631 118.102 1.529 RESID 53 (Q): HA 4.215 4.215 3.945 0.270 RESID 53 (Q): C 176.327 176.327 176.443 -0.116 RESID 53 (Q): CA 56.492 56.492 56.672 -0.180 RESID 53 (Q): CB 29.202 29.202 26.988 2.215 RESID 53 (Q): H 7.986 7.986 7.593 0.393 RESID 54 (K): N 121.278 121.278 123.459 -2.181 RESID 54 (K): HA 4.227 4.227 4.288 -0.061 RESID 54 (K): C 176.812 176.812 176.119 0.693 RESID 54 (K): CA 56.680 56.680 54.776 1.904 RESID 54 (K): CB 32.898 32.898 30.132 2.766 RESID 54 (K): H 8.053 8.053 8.643 -0.590 RESID 55 (Q): N 120.539 120.539 119.076 1.463 RESID 55 (Q): HA 4.322 4.322 3.937 0.385 RESID 55 (Q): C 176.291 176.291 175.394 0.897 RESID 55 (Q): CA 56.199 56.199 56.520 -0.321 RESID 55 (Q): CB 29.392 29.392 28.162 1.230 RESID 55 (Q): H 8.249 8.249 8.016 0.233 RESID 56 (T): N 114.334 114.334 115.530 -1.196 RESID 56 (T): HA 4.347 4.347 4.296 0.051 RESID 56 (T): C 174.526 174.526 174.371 0.155 RESID 56 (T): CA 62.075 62.075 63.234 -1.159 RESID 56 (T): CB 69.852 69.852 66.975 2.877 RESID 56 (T): H 8.063 8.063 8.335 -0.272 RESID 57 (S): N 117.856 117.856 117.078 0.778 RESID 57 (S): HA 4.502 4.502 4.662 -0.160 RESID 57 (S): C 174.275 174.275 172.923 1.352 RESID 57 (S): CA 58.405 58.405 58.671 -0.266 RESID 57 (S): CB 63.949 63.949 64.411 -0.462 RESID 57 (S): H 8.163 8.163 7.970 0.193 RESID 58 (I): N 122.144 122.144 124.170 -2.026 RESID 58 (I): HA 4.194 4.194 4.606 -0.412 RESID 58 (I): C 176.006 176.006 173.625 2.381 RESID 58 (I): CA 61.275 61.275 60.935 0.340 RESID 58 (I): CB 38.820 38.820 40.254 -1.434 RESID 58 (I): H 8.049 8.049 8.380 -0.331 RESID 59 (Q): N 124.842 124.842 123.863 0.979 RESID 59 (Q): HA 4.416 4.416 4.987 -0.571 RESID 59 (Q): C 174.974 174.974 173.988 0.986 RESID 59 (Q): CA 55.845 55.845 55.262 0.583 RESID 59 (Q): CB 29.748 29.748 31.142 -1.394 RESID 59 (Q): H 8.327 8.327 8.940 -0.613 N HA C CA CB H RESID 3 (D): 0.701 0.116 0.231 -0.574 0.458 -0.613 RESID 4 (E): 4.769 0.107 -0.340 0.442 0.823 0.182 RESID 5 (L): 1.713 0.346 -0.176 -0.382 1.533 -0.193 RESID 6 (L): 2.153 0.143 -1.234 -0.717 2.563 1.278 RESID 7 (Y): -3.310 0.429 0.194 -0.086 1.122 0.356 RESID 8 (L): -0.556 0.251 -0.741 -0.028 2.918 0.965 RESID 9 (P): ----- -0.197 1.095 -0.787 -0.144 ----- RESID 10 (V): 1.507 -0.170 -1.371 0.708 0.617 1.174 RESID 11 (R): 3.141 -0.025 1.172 -0.281 0.207 0.361 RESID 12 (G): 3.177 ----- -0.338 -0.503 ----- 0.495 RESID 13 (R): 1.618 -0.291 0.054 0.809 -0.344 0.062 RESID 14 (E): 1.174 -0.370 1.097 0.672 0.062 -0.006 RESID 15 (T): 0.655 -0.294 -0.725 -0.031 -0.427 -0.320 RESID 16 (Y): 0.065 -0.317 -1.453 1.955 0.303 -0.199 RESID 17 (E): -2.220 0.028 0.589 -0.037 -0.457 0.615 RESID 18 (M): 0.658 0.105 -0.191 0.090 0.731 -0.691 RESID 19 (L): -3.306 -0.106 -0.713 -0.238 0.268 0.105 RESID 20 (L): 1.345 0.060 -0.680 0.506 0.493 0.304 RESID 21 (E): -0.493 0.040 -0.062 0.539 0.097 -0.634 RESID 22 (I): -3.610 0.044 -0.076 -0.789 0.180 -0.560 RESID 23 (K): 1.543 -0.171 -1.231 0.564 0.226 0.743 RESID 24 (E): -1.452 0.270 -1.200 0.304 0.367 -0.024 RESID 25 (S): -1.611 0.007 -0.779 0.519 0.219 -0.850 RESID 26 (L): 0.081 -0.066 1.807 0.147 1.578 -0.283 RESID 27 (E): -0.802 0.054 0.386 0.221 0.164 0.293 RESID 28 (L): -1.037 -0.289 -0.708 -0.340 0.534 -0.131 RESID 29 (M): -2.557 -0.098 0.008 0.354 1.057 -1.023 RESID 30 (Q): -2.573 0.106 -1.255 -1.089 -0.617 -1.006 RESID 31 (Y): -0.043 0.082 -0.575 -2.109 -0.814 0.238 RESID 32 (L): -0.079 -1.426 -1.190 -2.000 0.309 -0.705 RESID 34 (Q): ----- 0.287 ----- ----- 4.342 ----- RESID 35 (H): 3.824 0.223 0.456 -1.426 -0.195 0.409 RESID 36 (T): 4.856 -0.005 -0.179 0.047 0.366 -1.433 RESID 37 (I): 1.521 -0.278 0.204 0.927 0.591 -0.632 RESID 38 (E): -1.441 0.084 0.455 -0.470 -0.199 0.108 RESID 39 (T): 0.310 -0.037 -0.086 0.224 0.330 0.180 RESID 40 (Y): -0.318 0.110 0.576 0.523 0.223 -0.573 RESID 41 (R): 1.249 -0.030 0.489 2.301 0.611 0.149 RESID 42 (Q): -0.077 0.085 0.148 -0.475 -0.050 0.136 RESID 43 (Q): 0.897 -0.026 -0.048 0.155 0.076 -0.085 RESID 44 (Q): -2.129 0.174 0.279 -1.768 -0.141 -0.052 RESID 45 (Q): 0.560 0.130 -0.986 0.056 0.013 0.409 RESID 46 (Q): -0.718 0.486 -0.577 -1.246 0.469 -0.561 RESID 47 (Q): 0.654 ----- -1.540 -1.615 0.421 0.255 RESID 48 (H): ----- 0.326 -1.922 -1.887 0.691 ----- RESID 49 (Q): 1.932 0.149 -1.112 -0.614 0.597 0.646 RESID 50 (H): 0.651 0.273 -1.754 -0.829 0.205 0.016 RESID 51 (L): 0.644 0.055 -0.445 -1.589 0.148 -0.128 RESID 52 (L): 3.903 -0.076 1.344 1.795 0.535 0.665 RESID 53 (Q): 1.529 0.270 -0.116 -0.180 2.215 0.393 RESID 54 (K): -2.181 -0.061 0.693 1.904 2.766 -0.590 RESID 55 (Q): 1.463 0.385 0.897 -0.321 1.230 0.233 RESID 56 (T): -1.196 0.051 0.155 -1.159 2.877 -0.272 RESID 57 (S): 0.778 -0.160 1.352 -0.266 -0.462 0.193 RESID 58 (I): -2.026 -0.412 2.381 0.340 -1.434 -0.331 RESID 59 (Q): 0.979 -0.571 0.986 0.583 -1.394 -0.613 DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 54 Average Difference: -0.253 +/- 2.004 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 57 Average Difference: -0.004 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 56 Average Difference: 0.139 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 56 Average Difference: 0.159 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 56 Average Difference: -0.519 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 54 Average Difference: 0.032 +/- 0.556 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 121.180 0.096 RESID 2 (D): HA 4.683 4.683 4.684 -0.001 RESID 2 (D): C 175.828 175.828 175.931 -0.103 RESID 2 (D): CA 54.685 54.685 55.741 -1.056 RESID 2 (D): CB 40.974 40.974 40.868 0.106 RESID 2 (D): H 8.555 8.555 8.671 -0.116 RESID 3 (D): N 119.296 119.296 118.756 0.540 RESID 3 (D): HA 4.580 4.580 4.658 -0.078 RESID 3 (D): C 175.884 175.884 175.259 0.625 RESID 3 (D): CA 54.119 54.119 53.852 0.267 RESID 3 (D): CB 41.305 41.305 41.195 0.110 RESID 3 (D): H 8.004 8.004 8.021 -0.017 RESID 4 (E): N 120.922 120.922 120.281 0.641 RESID 4 (E): HA 4.135 4.135 4.498 -0.363 RESID 4 (E): C 174.979 174.979 175.597 -0.618 RESID 4 (E): CA 56.871 56.871 55.542 1.329 RESID 4 (E): CB 30.780 30.780 30.566 0.214 RESID 4 (E): H 7.945 7.945 7.598 0.347 RESID 5 (L): N 124.551 124.551 126.516 -1.965 RESID 5 (L): HA 4.539 4.539 4.354 0.185 RESID 5 (L): C 175.305 175.305 176.072 -0.767 RESID 5 (L): CA 54.871 54.871 55.014 -0.143 RESID 5 (L): CB 42.841 42.841 42.530 0.311 RESID 5 (L): H 8.042 8.042 8.483 -0.441 RESID 6 (L): N 127.945 127.945 126.799 1.146 RESID 6 (L): HA 4.512 4.512 4.684 -0.172 RESID 6 (L): C 174.919 174.919 175.474 -0.555 RESID 6 (L): CA 53.517 53.517 53.476 0.041 RESID 6 (L): CB 45.589 45.589 44.378 1.211 RESID 6 (L): H 8.799 8.799 8.049 0.750 RESID 7 (Y): N 117.176 117.176 120.337 -3.161 RESID 7 (Y): HA 5.157 5.157 4.883 0.274 RESID 7 (Y): C 175.335 175.335 174.588 0.747 RESID 7 (Y): CA 57.432 57.432 57.155 0.277 RESID 7 (Y): CB 40.944 40.944 41.060 -0.116 RESID 7 (Y): H 8.583 8.583 8.308 0.275 RESID 8 (L): N 128.094 128.094 126.672 1.422 RESID 8 (L): HA 5.152 5.152 4.866 0.286 RESID 8 (L): C 173.946 173.946 174.651 -0.705 RESID 8 (L): CA 51.618 51.618 52.693 -1.075 RESID 8 (L): CB 45.412 45.412 43.123 2.289 RESID 8 (L): H 9.308 9.308 8.687 0.621 RESID 9 (P): HA 4.527 4.527 4.813 -0.286 RESID 9 (P): C 176.758 176.758 175.834 0.924 RESID 9 (P): CA 62.090 62.090 62.834 -0.744 RESID 9 (P): CB 31.873 31.873 31.898 -0.025 RESID 10 (V): N 124.047 124.047 124.011 0.036 RESID 10 (V): HA 4.209 4.209 4.390 -0.181 RESID 10 (V): C 173.446 173.446 174.885 -1.439 RESID 10 (V): CA 61.618 61.618 61.319 0.298 RESID 10 (V): CB 35.669 35.669 35.093 0.576 RESID 10 (V): H 9.193 9.193 8.197 0.996 RESID 11 (R): N 127.433 127.433 124.584 2.849 RESID 11 (R): HA 4.699 4.699 4.722 -0.023 RESID 11 (R): C 176.092 176.092 175.191 0.901 RESID 11 (R): CA 55.367 55.367 56.134 -0.767 RESID 11 (R): CB 30.605 30.605 30.713 -0.108 RESID 11 (R): H 9.053 9.053 8.682 0.371 RESID 12 (G): N 115.279 115.279 112.514 2.765 RESID 12 (G): C 173.823 173.823 174.113 -0.290 RESID 12 (G): CA 44.951 44.951 45.302 -0.351 RESID 12 (G): H 8.614 8.614 8.310 0.304 RESID 13 (R): N 125.500 125.500 123.282 2.218 RESID 13 (R): HA 3.852 3.852 4.162 -0.310 RESID 13 (R): C 177.793 177.793 177.575 0.218 RESID 13 (R): CA 59.204 59.204 58.567 0.637 RESID 13 (R): CB 29.767 29.767 30.199 -0.432 RESID 13 (R): H 8.774 8.774 8.840 -0.066 RESID 14 (E): N 119.254 119.254 118.149 1.105 RESID 14 (E): HA 4.082 4.082 4.252 -0.170 RESID 14 (E): C 179.794 179.794 178.683 1.111 RESID 14 (E): CA 60.362 60.362 59.816 0.546 RESID 14 (E): CB 28.959 28.959 28.872 0.087 RESID 14 (E): H 8.888 8.888 8.914 -0.026 RESID 15 (T): N 117.699 117.699 116.786 0.913 RESID 15 (T): HA 3.784 3.784 4.090 -0.306 RESID 15 (T): C 175.457 175.457 176.342 -0.885 RESID 15 (T): CA 66.498 66.498 66.062 0.436 RESID 15 (T): CB 67.813 67.813 68.340 -0.527 RESID 15 (T): H 7.958 7.958 8.213 -0.255 RESID 16 (Y): N 122.365 122.365 122.654 -0.289 RESID 16 (Y): HA 3.742 3.742 4.009 -0.267 RESID 16 (Y): C 175.895 175.895 177.543 -1.648 RESID 16 (Y): CA 63.096 63.096 62.144 0.952 RESID 16 (Y): CB 39.224 39.224 38.563 0.661 RESID 16 (Y): H 8.042 8.042 8.389 -0.347 RESID 17 (E): N 116.940 116.940 118.704 -1.764 RESID 17 (E): HA 3.827 3.827 3.930 -0.103 RESID 17 (E): C 179.448 179.448 179.103 0.345 RESID 17 (E): CA 59.879 59.879 59.486 0.393 RESID 17 (E): CB 29.245 29.245 29.268 -0.023 RESID 17 (E): H 8.713 8.713 7.950 0.763 RESID 18 (M): N 118.965 118.965 119.689 -0.724 RESID 18 (M): HA 4.291 4.291 4.214 0.077 RESID 18 (M): C 178.050 178.050 178.452 -0.402 RESID 18 (M): CA 58.815 58.815 57.809 1.006 RESID 18 (M): CB 32.736 32.736 32.476 0.260 RESID 18 (M): H 7.505 7.505 8.016 -0.511 RESID 19 (L): N 117.499 117.499 121.331 -3.832 RESID 19 (L): HA 3.823 3.823 3.972 -0.149 RESID 19 (L): C 178.443 178.443 178.946 -0.503 RESID 19 (L): CA 57.561 57.561 58.311 -0.750 RESID 19 (L): CB 41.755 41.755 41.635 0.120 RESID 19 (L): H 8.151 8.151 8.352 -0.201 RESID 20 (L): N 120.873 120.873 119.084 1.789 RESID 20 (L): HA 3.764 3.764 3.734 0.030 RESID 20 (L): C 178.475 178.475 178.346 0.129 RESID 20 (L): CA 58.702 58.702 57.925 0.777 RESID 20 (L): CB 41.865 41.865 41.420 0.445 RESID 20 (L): H 8.649 8.649 8.275 0.374 RESID 21 (E): N 118.433 118.433 120.196 -1.763 RESID 21 (E): HA 4.061 4.061 3.964 0.097 RESID 21 (E): C 179.572 179.572 179.353 0.219 RESID 21 (E): CA 59.700 59.700 59.602 0.097 RESID 21 (E): CB 29.294 29.294 29.670 -0.376 RESID 21 (E): H 7.379 7.379 8.341 -0.962 RESID 22 (I): N 116.978 116.978 118.723 -1.745 RESID 22 (I): HA 3.715 3.715 3.991 -0.276 RESID 22 (I): C 177.909 177.909 178.268 -0.359 RESID 22 (I): CA 64.520 64.520 64.471 0.049 RESID 22 (I): CB 37.912 37.912 37.977 -0.065 RESID 22 (I): H 7.649 7.649 8.448 -0.799 RESID 23 (K): N 122.631 122.631 120.981 1.650 RESID 23 (K): HA 3.708 3.708 3.971 -0.263 RESID 23 (K): C 177.322 177.322 178.345 -1.023 RESID 23 (K): CA 60.543 60.543 59.564 0.979 RESID 23 (K): CB 32.495 32.495 32.049 0.446 RESID 23 (K): H 9.094 9.094 7.638 1.456 RESID 24 (E): N 117.756 117.756 120.158 -2.402 RESID 24 (E): HA 4.241 4.241 3.979 0.262 RESID 24 (E): C 177.755 177.755 178.748 -0.993 RESID 24 (E): CA 59.767 59.767 59.972 -0.205 RESID 24 (E): CB 29.767 29.767 29.752 0.015 RESID 24 (E): H 8.320 8.320 8.696 -0.376 RESID 25 (S): N 114.010 114.010 115.649 -1.639 RESID 25 (S): HA 4.174 4.174 4.131 0.043 RESID 25 (S): C 175.840 175.840 176.810 -0.970 RESID 25 (S): CA 62.272 62.272 62.022 0.250 RESID 25 (S): CB 63.277 63.277 62.772 0.505 RESID 25 (S): H 7.425 7.425 8.143 -0.718 RESID 26 (L): N 122.202 122.202 123.794 -1.592 RESID 26 (L): HA 4.045 4.045 4.040 0.005 RESID 26 (L): C 180.418 180.418 178.140 2.278 RESID 26 (L): CA 57.999 57.999 57.727 0.272 RESID 26 (L): CB 42.710 42.710 41.828 0.882 RESID 26 (L): H 7.625 7.625 7.775 -0.150 RESID 27 (E): N 118.591 118.591 119.914 -1.323 RESID 27 (E): HA 4.079 4.079 3.951 0.128 RESID 27 (E): C 180.128 180.128 179.438 0.690 RESID 27 (E): CA 59.636 59.636 59.729 -0.093 RESID 27 (E): CB 29.557 29.557 29.748 -0.191 RESID 27 (E): H 8.593 8.593 8.253 0.340 RESID 28 (L): N 119.793 119.793 120.285 -0.492 RESID 28 (L): HA 3.967 3.967 4.190 -0.223 RESID 28 (L): C 178.567 178.567 179.148 -0.581 RESID 28 (L): CA 57.289 57.289 58.025 -0.736 RESID 28 (L): CB 41.847 41.847 41.303 0.544 RESID 28 (L): H 8.468 8.468 8.563 -0.095 RESID 29 (M): N 115.804 115.804 118.289 -2.485 RESID 29 (M): HA 3.928 3.928 4.139 -0.211 RESID 29 (M): C 177.907 177.907 178.096 -0.189 RESID 29 (M): CA 58.463 58.463 58.175 0.288 RESID 29 (M): CB 33.047 33.047 32.275 0.772 RESID 29 (M): H 7.279 7.279 8.412 -1.133 RESID 30 (Q): N 114.048 114.048 115.969 -1.921 RESID 30 (Q): HA 4.120 4.120 4.129 -0.009 RESID 30 (Q): C 176.520 176.520 177.053 -0.533 RESID 30 (Q): CA 56.935 56.935 58.069 -1.134 RESID 30 (Q): CB 28.342 28.342 28.500 -0.159 RESID 30 (Q): H 7.138 7.138 8.508 -1.370 RESID 31 (Y): N 117.000 117.000 121.931 -4.931 RESID 31 (Y): HA 4.483 4.483 4.389 0.094 RESID 31 (Y): C 176.095 176.095 175.676 0.419 RESID 31 (Y): CA 58.425 58.425 59.154 -0.729 RESID 31 (Y): CB 38.492 38.492 40.032 -1.540 RESID 31 (Y): H 7.764 7.764 7.594 0.170 RESID 32 (L): N 120.517 120.517 115.526 4.991 RESID 32 (L): HA 2.906 2.906 4.865 -1.959 RESID 32 (L): C 174.141 174.141 174.795 -0.654 RESID 32 (L): CA 52.337 52.337 51.708 0.630 RESID 32 (L): CB 42.269 42.269 41.882 0.387 RESID 32 (L): H 7.368 7.368 8.285 -0.917 RESID 34 (Q): HA 4.547 4.547 4.293 0.254 RESID 34 (Q): CB 32.286 32.286 29.553 2.733 RESID 35 (H): N 124.090 124.090 121.258 2.832 RESID 35 (H): HA 4.472 4.472 4.175 0.297 RESID 35 (H): C 177.836 177.836 177.369 0.467 RESID 35 (H): CA 59.366 59.366 61.146 -1.780 RESID 35 (H): CB 29.512 29.512 29.991 -0.480 RESID 35 (H): H 8.869 8.869 8.803 0.066 RESID 36 (T): N 119.182 119.182 113.783 5.399 RESID 36 (T): HA 3.946 3.946 4.078 -0.132 RESID 36 (T): C 176.029 176.029 176.844 -0.815 RESID 36 (T): CA 66.606 66.606 66.420 0.186 RESID 36 (T): CB 68.598 68.598 68.126 0.472 RESID 36 (T): H 7.138 7.138 8.213 -1.075 RESID 37 (I): N 122.903 122.903 121.884 1.019 RESID 37 (I): HA 3.562 3.562 3.835 -0.273 RESID 37 (I): C 177.685 177.685 177.892 -0.207 RESID 37 (I): CA 65.667 65.667 62.660 3.007 RESID 37 (I): CB 38.204 38.204 36.303 1.901 RESID 37 (I): H 7.193 7.193 7.789 -0.596 RESID 38 (E): N 118.719 118.719 121.006 -2.287 RESID 38 (E): HA 4.049 4.049 3.935 0.114 RESID 38 (E): C 179.575 179.575 179.149 0.426 RESID 38 (E): CA 59.745 59.745 60.143 -0.398 RESID 38 (E): CB 29.441 29.441 29.634 -0.193 RESID 38 (E): H 8.578 8.578 8.782 -0.204 RESID 39 (T): N 116.297 116.297 116.862 -0.565 RESID 39 (T): HA 3.936 3.936 3.903 0.033 RESID 39 (T): C 176.203 176.203 176.450 -0.247 RESID 39 (T): CA 66.989 66.989 66.802 0.187 RESID 39 (T): CB 68.845 68.845 68.689 0.156 RESID 39 (T): H 8.124 8.124 7.999 0.125 RESID 40 (Y): N 123.453 123.453 123.181 0.272 RESID 40 (Y): HA 4.223 4.223 4.027 0.196 RESID 40 (Y): C 178.058 178.058 177.274 0.784 RESID 40 (Y): CA 61.902 61.902 61.757 0.145 RESID 40 (Y): CB 38.583 38.583 38.633 -0.050 RESID 40 (Y): H 7.730 7.730 8.291 -0.561 RESID 41 (R): N 119.944 119.944 118.711 1.233 RESID 41 (R): HA 3.802 3.802 4.013 -0.210 RESID 41 (R): C 179.552 179.552 178.544 1.008 RESID 41 (R): CA 60.487 60.487 59.050 1.437 RESID 41 (R): CB 30.078 30.078 29.712 0.366 RESID 41 (R): H 8.635 8.635 8.187 0.448 RESID 42 (Q): N 119.455 119.455 119.469 -0.014 RESID 42 (Q): HA 4.083 4.083 3.926 0.157 RESID 42 (Q): C 178.700 178.700 178.626 0.074 RESID 42 (Q): CA 58.828 58.828 59.340 -0.512 RESID 42 (Q): CB 28.352 28.352 28.515 -0.163 RESID 42 (Q): H 8.225 8.225 8.555 -0.330 RESID 43 (Q): N 118.905 118.905 118.259 0.646 RESID 43 (Q): HA 4.088 4.088 3.924 0.164 RESID 43 (Q): C 178.664 178.664 178.319 0.345 RESID 43 (Q): CA 58.347 58.347 58.991 -0.644 RESID 43 (Q): CB 28.179 28.179 28.328 -0.148 RESID 43 (Q): H 7.894 7.894 8.308 -0.414 RESID 44 (Q): N 117.762 117.762 119.339 -1.577 RESID 44 (Q): HA 3.947 3.947 3.930 0.017 RESID 44 (Q): C 178.320 178.320 178.513 -0.193 RESID 44 (Q): CA 57.285 57.285 59.043 -1.758 RESID 44 (Q): CB 28.161 28.161 28.469 -0.308 RESID 44 (Q): H 8.034 8.034 7.650 0.384 RESID 45 (Q): N 119.382 119.382 119.024 0.358 RESID 45 (Q): HA 4.191 4.191 4.101 0.090 RESID 45 (Q): C 177.742 177.742 178.491 -0.749 RESID 45 (Q): CA 58.171 58.171 58.529 -0.358 RESID 45 (Q): CB 28.493 28.493 28.536 -0.043 RESID 45 (Q): H 7.997 7.997 7.709 0.288 RESID 46 (Q): N 118.664 118.664 120.031 -1.367 RESID 46 (Q): HA 4.196 4.196 3.611 0.585 RESID 46 (Q): C 177.540 177.540 177.866 -0.326 RESID 46 (Q): CA 57.685 57.685 59.245 -1.560 RESID 46 (Q): CB 28.743 28.743 28.177 0.566 RESID 46 (Q): H 7.870 7.870 8.327 -0.457 RESID 47 (Q): N 118.622 118.622 118.301 0.321 RESID 47 (Q): C 177.073 177.073 178.444 -1.371 RESID 47 (Q): CA 57.328 57.328 58.901 -1.573 RESID 47 (Q): CB 28.925 28.925 28.404 0.521 RESID 47 (Q): H 8.043 8.043 7.585 0.458 RESID 48 (H): HA 4.573 4.573 4.364 0.209 RESID 48 (H): C 176.277 176.277 177.732 -1.455 RESID 48 (H): CA 57.913 57.913 58.565 -0.652 RESID 48 (H): CB 30.219 30.219 29.879 0.340 RESID 49 (Q): N 119.554 119.554 119.436 0.118 RESID 49 (Q): HA 4.215 4.215 3.937 0.278 RESID 49 (Q): C 176.896 176.896 178.572 -1.676 RESID 49 (Q): CA 57.545 57.545 58.824 -1.279 RESID 49 (Q): CB 28.874 28.874 28.586 0.288 RESID 49 (Q): H 8.117 8.117 8.222 -0.105 RESID 50 (H): N 118.665 118.665 118.018 0.647 RESID 50 (H): HA 4.548 4.548 4.298 0.250 RESID 50 (H): C 176.265 176.265 177.942 -1.677 RESID 50 (H): CA 57.300 57.300 58.368 -1.068 RESID 50 (H): CB 30.189 30.189 29.670 0.519 RESID 50 (H): H 8.138 8.138 8.269 -0.131 RESID 51 (L): N 121.208 121.208 120.775 0.433 RESID 51 (L): HA 4.170 4.170 4.221 -0.051 RESID 51 (L): C 177.627 177.627 177.218 0.409 RESID 51 (L): CA 56.203 56.203 57.095 -0.892 RESID 51 (L): CB 42.144 42.144 42.464 -0.320 RESID 51 (L): H 7.809 7.809 7.777 0.032 RESID 52 (L): N 120.700 120.700 119.572 1.128 RESID 52 (L): HA 4.178 4.178 4.476 -0.298 RESID 52 (L): C 177.799 177.799 176.125 1.674 RESID 52 (L): CA 55.993 55.993 53.558 2.435 RESID 52 (L): CB 42.118 42.118 42.653 -0.535 RESID 52 (L): H 7.924 7.924 7.513 0.411 RESID 53 (Q): N 119.631 119.631 120.686 -1.055 RESID 53 (Q): HA 4.215 4.215 4.233 -0.018 RESID 53 (Q): C 176.327 176.327 174.980 1.347 RESID 53 (Q): CA 56.492 56.492 57.157 -0.665 RESID 53 (Q): CB 29.202 29.202 29.463 -0.261 RESID 53 (Q): H 7.986 7.986 7.471 0.515 RESID 54 (K): N 121.278 121.278 123.189 -1.911 RESID 54 (K): HA 4.227 4.227 4.621 -0.394 RESID 54 (K): C 176.812 176.812 175.490 1.322 RESID 54 (K): CA 56.680 56.680 55.227 1.453 RESID 54 (K): CB 32.898 32.898 34.145 -1.247 RESID 54 (K): H 8.053 8.053 8.266 -0.213 RESID 55 (Q): N 120.539 120.539 119.574 0.965 RESID 55 (Q): HA 4.322 4.322 4.372 -0.050 RESID 55 (Q): C 176.291 176.291 176.183 0.108 RESID 55 (Q): CA 56.199 56.199 55.876 0.324 RESID 55 (Q): CB 29.392 29.392 29.256 0.136 RESID 55 (Q): H 8.249 8.249 8.372 -0.123 RESID 56 (T): N 114.334 114.334 113.427 0.907 RESID 56 (T): HA 4.347 4.347 4.269 0.078 RESID 56 (T): C 174.526 174.526 174.612 -0.086 RESID 56 (T): CA 62.075 62.075 62.555 -0.480 RESID 56 (T): CB 69.852 69.852 69.332 0.520 RESID 56 (T): H 8.063 8.063 8.209 -0.146 RESID 57 (S): N 117.856 117.856 116.659 1.197 RESID 57 (S): HA 4.502 4.502 4.607 -0.105 RESID 57 (S): C 174.275 174.275 174.816 -0.541 RESID 57 (S): CA 58.405 58.405 57.426 0.979 RESID 57 (S): CB 63.949 63.949 63.983 -0.034 RESID 57 (S): H 8.163 8.163 8.492 -0.329 RESID 58 (I): N 122.144 122.144 120.917 1.227 RESID 58 (I): HA 4.194 4.194 4.104 0.090 RESID 58 (I): C 176.006 176.006 175.149 0.857 RESID 58 (I): CA 61.275 61.275 61.457 -0.182 RESID 58 (I): CB 38.820 38.820 37.929 0.891 RESID 58 (I): H 8.049 8.049 8.293 -0.244 RESID 59 (Q): N 124.842 124.842 120.563 4.279 RESID 59 (Q): HA 4.416 4.416 4.563 -0.147 RESID 59 (Q): C 174.974 174.974 174.899 0.075 RESID 59 (Q): CA 55.845 55.845 54.847 0.998 RESID 59 (Q): CB 29.748 29.748 29.822 -0.074 RESID 59 (Q): H 8.327 8.327 8.092 0.235 N HA C CA CB H RESID 3 (D): 0.540 -0.078 0.625 0.267 0.110 -0.017 RESID 4 (E): 0.641 -0.363 -0.618 1.329 0.214 0.347 RESID 5 (L): -1.965 0.185 -0.767 -0.143 0.311 -0.441 RESID 6 (L): 1.146 -0.172 -0.555 0.041 1.211 0.750 RESID 7 (Y): -3.161 0.274 0.747 0.277 -0.116 0.275 RESID 8 (L): 1.422 0.286 -0.705 -1.075 2.289 0.621 RESID 9 (P): ----- -0.286 0.924 -0.744 -0.025 ----- RESID 10 (V): 0.036 -0.181 -1.439 0.298 0.576 0.996 RESID 11 (R): 2.849 -0.023 0.901 -0.767 -0.108 0.371 RESID 12 (G): 2.765 ----- -0.290 -0.351 ----- 0.304 RESID 13 (R): 2.218 -0.310 0.218 0.637 -0.432 -0.066 RESID 14 (E): 1.105 -0.170 1.111 0.546 0.087 -0.026 RESID 15 (T): 0.913 -0.306 -0.885 0.436 -0.527 -0.255 RESID 16 (Y): -0.289 -0.267 -1.648 0.952 0.661 -0.347 RESID 17 (E): -1.764 -0.103 0.345 0.393 -0.023 0.763 RESID 18 (M): -0.724 0.077 -0.402 1.006 0.260 -0.511 RESID 19 (L): -3.832 -0.149 -0.503 -0.750 0.120 -0.201 RESID 20 (L): 1.789 0.030 0.129 0.777 0.445 0.374 RESID 21 (E): -1.763 0.097 0.219 0.097 -0.376 -0.962 RESID 22 (I): -1.745 -0.276 -0.359 0.049 -0.065 -0.799 RESID 23 (K): 1.650 -0.263 -1.023 0.979 0.446 1.456 RESID 24 (E): -2.402 0.262 -0.993 -0.205 0.015 -0.376 RESID 25 (S): -1.639 0.043 -0.970 0.250 0.505 -0.718 RESID 26 (L): -1.592 0.005 2.278 0.272 0.882 -0.150 RESID 27 (E): -1.323 0.128 0.690 -0.093 -0.191 0.340 RESID 28 (L): -0.492 -0.223 -0.581 -0.736 0.544 -0.095 RESID 29 (M): -2.485 -0.211 -0.189 0.288 0.772 -1.133 RESID 30 (Q): -1.921 -0.009 -0.533 -1.134 -0.159 -1.370 RESID 31 (Y): -4.931 0.094 0.419 -0.729 -1.540 0.170 RESID 32 (L): 4.991 -1.959 -0.654 0.630 0.387 -0.917 RESID 34 (Q): ----- 0.254 ----- ----- 2.733 ----- RESID 35 (H): 2.832 0.297 0.467 -1.780 -0.480 0.066 RESID 36 (T): 5.399 -0.132 -0.815 0.186 0.472 -1.075 RESID 37 (I): 1.019 -0.273 -0.207 3.007 1.901 -0.596 RESID 38 (E): -2.287 0.114 0.426 -0.398 -0.193 -0.204 RESID 39 (T): -0.565 0.033 -0.247 0.187 0.156 0.125 RESID 40 (Y): 0.272 0.196 0.784 0.145 -0.050 -0.561 RESID 41 (R): 1.233 -0.210 1.008 1.437 0.366 0.448 RESID 42 (Q): -0.014 0.157 0.074 -0.512 -0.163 -0.330 RESID 43 (Q): 0.646 0.164 0.345 -0.644 -0.148 -0.414 RESID 44 (Q): -1.577 0.017 -0.193 -1.758 -0.308 0.384 RESID 45 (Q): 0.358 0.090 -0.749 -0.358 -0.043 0.288 RESID 46 (Q): -1.367 0.585 -0.326 -1.560 0.566 -0.457 RESID 47 (Q): 0.321 ----- -1.371 -1.573 0.521 0.458 RESID 48 (H): ----- 0.209 -1.455 -0.652 0.340 ----- RESID 49 (Q): 0.118 0.278 -1.676 -1.279 0.288 -0.105 RESID 50 (H): 0.647 0.250 -1.677 -1.068 0.519 -0.131 RESID 51 (L): 0.433 -0.051 0.409 -0.892 -0.320 0.032 RESID 52 (L): 1.128 -0.298 1.674 2.435 -0.535 0.411 RESID 53 (Q): -1.055 -0.018 1.347 -0.665 -0.261 0.515 RESID 54 (K): -1.911 -0.394 1.322 1.453 -1.247 -0.213 RESID 55 (Q): 0.965 -0.050 0.108 0.324 0.136 -0.123 RESID 56 (T): 0.907 0.078 -0.086 -0.480 0.520 -0.146 RESID 57 (S): 1.197 -0.105 -0.541 0.979 -0.034 -0.329 RESID 58 (I): 1.227 0.090 0.857 -0.182 0.891 -0.244 RESID 59 (Q): 4.279 -0.147 0.075 0.998 -0.074 0.235 DATA CS_STAT_INFO N RMS: 2.033 ppm Count: 54 Average Difference: -0.080 +/- 2.051 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 57 Average Difference: 0.048 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 56 Average Difference: 0.090 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 56 Average Difference: 0.016 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 0.724 ppm Count: 56 Average Difference: -0.213 +/- 0.698 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 54 Average Difference: 0.069 +/- 0.547 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.276 121.276 123.627 -2.351 RESID 2 (D): HA 4.683 4.683 4.503 0.180 RESID 2 (D): C 175.828 175.828 176.566 -0.738 RESID 2 (D): CA 54.685 54.685 55.937 -1.252 RESID 2 (D): CB 40.974 40.974 40.559 0.415 RESID 2 (D): H 8.555 8.555 8.457 0.098 RESID 3 (D): N 119.296 119.296 118.675 0.621 RESID 3 (D): HA 4.580 4.580 4.676 -0.096 RESID 3 (D): C 175.884 175.884 175.590 0.294 RESID 3 (D): CA 54.119 54.119 54.068 0.051 RESID 3 (D): CB 41.305 41.305 41.109 0.196 RESID 3 (D): H 8.004 8.004 8.306 -0.302 RESID 4 (E): N 120.922 120.922 120.383 0.539 RESID 4 (E): HA 4.135 4.135 4.334 -0.199 RESID 4 (E): C 174.979 174.979 175.887 -0.908 RESID 4 (E): CA 56.871 56.871 56.380 0.491 RESID 4 (E): CB 30.780 30.780 30.739 0.041 RESID 4 (E): H 7.945 7.945 7.456 0.489 RESID 5 (L): N 124.551 124.551 124.664 -0.113 RESID 5 (L): HA 4.539 4.539 4.356 0.182 RESID 5 (L): C 175.305 175.305 176.094 -0.789 RESID 5 (L): CA 54.871 54.871 54.977 -0.106 RESID 5 (L): CB 42.841 42.841 42.109 0.732 RESID 5 (L): H 8.042 8.042 8.391 -0.349 RESID 6 (L): N 127.945 127.945 127.495 0.450 RESID 6 (L): HA 4.512 4.512 4.628 -0.116 RESID 6 (L): C 174.919 174.919 175.795 -0.876 RESID 6 (L): CA 53.517 53.517 53.815 -0.298 RESID 6 (L): CB 45.589 45.589 43.855 1.734 RESID 6 (L): H 8.799 8.799 8.131 0.668 RESID 7 (Y): N 117.176 117.176 120.489 -3.313 RESID 7 (Y): HA 5.157 5.157 4.783 0.374 RESID 7 (Y): C 175.335 175.335 174.872 0.463 RESID 7 (Y): CA 57.432 57.432 57.472 -0.040 RESID 7 (Y): CB 40.944 40.944 39.062 1.882 RESID 7 (Y): H 8.583 8.583 8.458 0.125 RESID 8 (L): N 128.094 128.094 128.468 -0.374 RESID 8 (L): HA 5.152 5.152 4.831 0.321 RESID 8 (L): C 173.946 173.946 175.062 -1.116 RESID 8 (L): CA 51.618 51.618 52.705 -1.087 RESID 8 (L): CB 45.412 45.412 42.532 2.880 RESID 8 (L): H 9.308 9.308 8.271 1.037 RESID 9 (P): HA 4.527 4.527 4.778 -0.251 RESID 9 (P): C 176.758 176.758 175.744 1.014 RESID 9 (P): CA 62.090 62.090 62.939 -0.849 RESID 9 (P): CB 31.873 31.873 32.136 -0.263 RESID 10 (V): N 124.047 124.047 123.043 1.004 RESID 10 (V): HA 4.209 4.209 4.372 -0.163 RESID 10 (V): C 173.446 173.446 174.897 -1.451 RESID 10 (V): CA 61.618 61.618 61.391 0.227 RESID 10 (V): CB 35.669 35.669 34.968 0.701 RESID 10 (V): H 9.193 9.193 8.180 1.013 RESID 11 (R): N 127.433 127.433 125.094 2.339 RESID 11 (R): HA 4.699 4.699 4.693 0.006 RESID 11 (R): C 176.092 176.092 175.307 0.785 RESID 11 (R): CA 55.367 55.367 56.038 -0.670 RESID 11 (R): CB 30.605 30.605 30.633 -0.028 RESID 11 (R): H 9.053 9.053 8.661 0.392 RESID 12 (G): N 115.279 115.279 112.346 2.933 RESID 12 (G): C 173.823 173.823 173.985 -0.162 RESID 12 (G): CA 44.951 44.951 45.279 -0.328 RESID 12 (G): H 8.614 8.614 8.341 0.273 RESID 13 (R): N 125.500 125.500 122.302 3.198 RESID 13 (R): HA 3.852 3.852 4.186 -0.334 RESID 13 (R): C 177.793 177.793 177.992 -0.199 RESID 13 (R): CA 59.204 59.204 58.408 0.796 RESID 13 (R): CB 29.767 29.767 30.403 -0.636 RESID 13 (R): H 8.774 8.774 8.643 0.131 RESID 14 (E): N 119.254 119.254 118.061 1.193 RESID 14 (E): HA 4.082 4.082 4.192 -0.110 RESID 14 (E): C 179.794 179.794 178.777 1.017 RESID 14 (E): CA 60.362 60.362 60.529 -0.168 RESID 14 (E): CB 28.959 28.959 28.401 0.558 RESID 14 (E): H 8.888 8.888 8.846 0.042 RESID 15 (T): N 117.699 117.699 115.759 1.940 RESID 15 (T): HA 3.784 3.784 4.105 -0.321 RESID 15 (T): C 175.457 175.457 176.565 -1.108 RESID 15 (T): CA 66.498 66.498 66.119 0.379 RESID 15 (T): CB 67.813 67.813 68.424 -0.611 RESID 15 (T): H 7.958 7.958 8.364 -0.406 RESID 16 (Y): N 122.365 122.365 123.032 -0.667 RESID 16 (Y): HA 3.742 3.742 4.119 -0.377 RESID 16 (Y): C 175.895 175.895 177.137 -1.242 RESID 16 (Y): CA 63.096 63.096 61.856 1.240 RESID 16 (Y): CB 39.224 39.224 38.744 0.480 RESID 16 (Y): H 8.042 8.042 8.028 0.014 RESID 17 (E): N 116.940 116.940 119.591 -2.651 RESID 17 (E): HA 3.827 3.827 3.726 0.101 RESID 17 (E): C 179.448 179.448 178.936 0.512 RESID 17 (E): CA 59.879 59.879 59.881 -0.002 RESID 17 (E): CB 29.245 29.245 29.612 -0.367 RESID 17 (E): H 8.713 8.713 8.327 0.386 RESID 18 (M): N 118.965 118.965 117.883 1.082 RESID 18 (M): HA 4.291 4.291 4.087 0.204 RESID 18 (M): C 178.050 178.050 178.363 -0.313 RESID 18 (M): CA 58.815 58.815 59.044 -0.229 RESID 18 (M): CB 32.736 32.736 32.461 0.275 RESID 18 (M): H 7.505 7.505 8.357 -0.852 RESID 19 (L): N 117.499 117.499 121.020 -3.521 RESID 19 (L): HA 3.823 3.823 3.985 -0.162 RESID 19 (L): C 178.443 178.443 179.091 -0.648 RESID 19 (L): CA 57.561 57.561 58.310 -0.749 RESID 19 (L): CB 41.755 41.755 41.362 0.393 RESID 19 (L): H 8.151 8.151 7.640 0.511 RESID 20 (L): N 120.873 120.873 120.031 0.842 RESID 20 (L): HA 3.764 3.764 3.628 0.136 RESID 20 (L): C 178.475 178.475 178.448 0.027 RESID 20 (L): CA 58.702 58.702 58.345 0.357 RESID 20 (L): CB 41.865 41.865 41.272 0.593 RESID 20 (L): H 8.649 8.649 8.392 0.257 RESID 21 (E): N 118.433 118.433 119.625 -1.192 RESID 21 (E): HA 4.061 4.061 3.952 0.109 RESID 21 (E): C 179.572 179.572 179.475 0.097 RESID 21 (E): CA 59.700 59.700 59.478 0.222 RESID 21 (E): CB 29.294 29.294 29.683 -0.389 RESID 21 (E): H 7.379 7.379 8.273 -0.894 RESID 22 (I): N 116.978 116.978 119.294 -2.316 RESID 22 (I): HA 3.715 3.715 3.913 -0.198 RESID 22 (I): C 177.909 177.909 178.380 -0.471 RESID 22 (I): CA 64.520 64.520 64.574 -0.054 RESID 22 (I): CB 37.912 37.912 37.984 -0.072 RESID 22 (I): H 7.649 7.649 8.310 -0.661 RESID 23 (K): N 122.631 122.631 120.630 2.001 RESID 23 (K): HA 3.708 3.708 3.950 -0.242 RESID 23 (K): C 177.322 177.322 178.358 -1.036 RESID 23 (K): CA 60.543 60.543 59.412 1.131 RESID 23 (K): CB 32.495 32.495 32.003 0.492 RESID 23 (K): H 9.094 9.094 7.949 1.145 RESID 24 (E): N 117.756 117.756 119.875 -2.119 RESID 24 (E): HA 4.241 4.241 3.921 0.320 RESID 24 (E): C 177.755 177.755 178.790 -1.035 RESID 24 (E): CA 59.767 59.767 59.881 -0.114 RESID 24 (E): CB 29.767 29.767 29.580 0.187 RESID 24 (E): H 8.320 8.320 8.585 -0.265 RESID 25 (S): N 114.010 114.010 115.202 -1.192 RESID 25 (S): HA 4.174 4.174 4.111 0.063 RESID 25 (S): C 175.840 175.840 176.914 -1.074 RESID 25 (S): CA 62.272 62.272 61.783 0.489 RESID 25 (S): CB 63.277 63.277 62.812 0.465 RESID 25 (S): H 7.425 7.425 8.068 -0.643 RESID 26 (L): N 122.202 122.202 123.767 -1.565 RESID 26 (L): HA 4.045 4.045 4.058 -0.013 RESID 26 (L): C 180.418 180.418 178.233 2.185 RESID 26 (L): CA 57.999 57.999 57.891 0.108 RESID 26 (L): CB 42.710 42.710 41.982 0.728 RESID 26 (L): H 7.625 7.625 7.706 -0.081 RESID 27 (E): N 118.591 118.591 120.003 -1.412 RESID 27 (E): HA 4.079 4.079 3.962 0.117 RESID 27 (E): C 180.128 180.128 179.135 0.993 RESID 27 (E): CA 59.636 59.636 59.588 0.048 RESID 27 (E): CB 29.557 29.557 29.781 -0.224 RESID 27 (E): H 8.593 8.593 8.341 0.252 RESID 28 (L): N 119.793 119.793 120.011 -0.218 RESID 28 (L): HA 3.967 3.967 4.125 -0.158 RESID 28 (L): C 178.567 178.567 179.365 -0.798 RESID 28 (L): CA 57.289 57.289 57.889 -0.600 RESID 28 (L): CB 41.847 41.847 41.292 0.555 RESID 28 (L): H 8.468 8.468 8.576 -0.108 RESID 29 (M): N 115.804 115.804 119.402 -3.598 RESID 29 (M): HA 3.928 3.928 4.117 -0.189 RESID 29 (M): C 177.907 177.907 178.478 -0.571 RESID 29 (M): CA 58.463 58.463 58.049 0.414 RESID 29 (M): CB 33.047 33.047 31.883 1.164 RESID 29 (M): H 7.279 7.279 7.847 -0.568 RESID 30 (Q): N 114.048 114.048 117.882 -3.834 RESID 30 (Q): HA 4.120 4.120 4.070 0.050 RESID 30 (Q): C 176.520 176.520 177.916 -1.396 RESID 30 (Q): CA 56.935 56.935 58.390 -1.455 RESID 30 (Q): CB 28.342 28.342 28.760 -0.418 RESID 30 (Q): H 7.138 7.138 7.955 -0.817 RESID 31 (Y): N 117.000 117.000 117.878 -0.878 RESID 31 (Y): HA 4.483 4.483 4.475 0.008 RESID 31 (Y): C 176.095 176.095 175.229 0.866 RESID 31 (Y): CA 58.425 58.425 59.873 -1.448 RESID 31 (Y): CB 38.492 38.492 40.221 -1.729 RESID 31 (Y): H 7.764 7.764 7.592 0.172 RESID 32 (L): N 120.517 120.517 119.939 0.578 RESID 32 (L): HA 2.906 2.906 4.950 -2.044 RESID 32 (L): C 174.141 174.141 174.520 -0.379 RESID 32 (L): CA 52.337 52.337 52.221 0.116 RESID 32 (L): CB 42.269 42.269 42.981 -0.712 RESID 32 (L): H 7.368 7.368 7.986 -0.618 RESID 34 (Q): HA 4.547 4.547 4.215 0.332 RESID 34 (Q): CB 32.286 32.286 28.867 3.419 RESID 35 (H): N 124.090 124.090 119.583 4.507 RESID 35 (H): HA 4.472 4.472 4.176 0.296 RESID 35 (H): C 177.836 177.836 177.553 0.283 RESID 35 (H): CA 59.366 59.366 60.811 -1.445 RESID 35 (H): CB 29.512 29.512 30.037 -0.525 RESID 35 (H): H 8.869 8.869 8.562 0.307 RESID 36 (T): N 119.182 119.182 113.619 5.563 RESID 36 (T): HA 3.946 3.946 4.067 -0.121 RESID 36 (T): C 176.029 176.029 176.557 -0.528 RESID 36 (T): CA 66.606 66.606 66.451 0.155 RESID 36 (T): CB 68.598 68.598 68.340 0.258 RESID 36 (T): H 7.138 7.138 7.642 -0.504 RESID 37 (I): N 122.903 122.903 122.148 0.755 RESID 37 (I): HA 3.562 3.562 4.066 -0.504 RESID 37 (I): C 177.685 177.685 178.123 -0.438 RESID 37 (I): CA 65.667 65.667 62.941 2.727 RESID 37 (I): CB 38.204 38.204 36.280 1.924 RESID 37 (I): H 7.193 7.193 7.944 -0.751 RESID 38 (E): N 118.719 118.719 121.165 -2.446 RESID 38 (E): HA 4.049 4.049 4.040 0.009 RESID 38 (E): C 179.575 179.575 179.079 0.496 RESID 38 (E): CA 59.745 59.745 59.702 0.043 RESID 38 (E): CB 29.441 29.441 29.155 0.286 RESID 38 (E): H 8.578 8.578 8.799 -0.221 RESID 39 (T): N 116.297 116.297 117.491 -1.194 RESID 39 (T): HA 3.936 3.936 4.031 -0.095 RESID 39 (T): C 176.203 176.203 176.770 -0.567 RESID 39 (T): CA 66.989 66.989 66.869 0.120 RESID 39 (T): CB 68.845 68.845 68.683 0.162 RESID 39 (T): H 8.124 8.124 7.715 0.409 RESID 40 (Y): N 123.453 123.453 123.088 0.365 RESID 40 (Y): HA 4.223 4.223 4.094 0.129 RESID 40 (Y): C 178.058 178.058 177.119 0.939 RESID 40 (Y): CA 61.902 61.902 60.022 1.880 RESID 40 (Y): CB 38.583 38.583 37.907 0.676 RESID 40 (Y): H 7.730 7.730 8.644 -0.914 RESID 41 (R): N 119.944 119.944 118.940 1.004 RESID 41 (R): HA 3.802 3.802 3.673 0.129 RESID 41 (R): C 179.552 179.552 178.332 1.220 RESID 41 (R): CA 60.487 60.487 59.664 0.823 RESID 41 (R): CB 30.078 30.078 30.027 0.050 RESID 41 (R): H 8.635 8.635 8.482 0.153 RESID 42 (Q): N 119.455 119.455 119.793 -0.338 RESID 42 (Q): HA 4.083 4.083 3.893 0.190 RESID 42 (Q): C 178.700 178.700 177.994 0.706 RESID 42 (Q): CA 58.828 58.828 59.122 -0.294 RESID 42 (Q): CB 28.352 28.352 28.518 -0.166 RESID 42 (Q): H 8.225 8.225 8.096 0.129 RESID 43 (Q): N 118.905 118.905 119.192 -0.287 RESID 43 (Q): HA 4.088 4.088 3.874 0.214 RESID 43 (Q): C 178.664 178.664 178.071 0.593 RESID 43 (Q): CA 58.347 58.347 59.210 -0.863 RESID 43 (Q): CB 28.179 28.179 28.607 -0.428 RESID 43 (Q): H 7.894 7.894 8.425 -0.531 RESID 44 (Q): N 117.762 117.762 119.220 -1.458 RESID 44 (Q): HA 3.947 3.947 3.803 0.144 RESID 44 (Q): C 178.320 178.320 178.139 0.181 RESID 44 (Q): CA 57.285 57.285 59.128 -1.843 RESID 44 (Q): CB 28.161 28.161 28.291 -0.130 RESID 44 (Q): H 8.034 8.034 8.243 -0.209 RESID 45 (Q): N 119.382 119.382 118.862 0.520 RESID 45 (Q): HA 4.191 4.191 3.850 0.341 RESID 45 (Q): C 177.742 177.742 178.409 -0.667 RESID 45 (Q): CA 58.171 58.171 58.747 -0.576 RESID 45 (Q): CB 28.493 28.493 28.605 -0.112 RESID 45 (Q): H 7.997 7.997 7.905 0.092 RESID 46 (Q): N 118.664 118.664 118.650 0.014 RESID 46 (Q): HA 4.196 4.196 3.731 0.465 RESID 46 (Q): C 177.540 177.540 178.435 -0.895 RESID 46 (Q): CA 57.685 57.685 59.167 -1.482 RESID 46 (Q): CB 28.743 28.743 28.207 0.536 RESID 46 (Q): H 7.870 7.870 8.254 -0.384 RESID 47 (Q): N 118.622 118.622 118.513 0.109 RESID 47 (Q): C 177.073 177.073 178.830 -1.757 RESID 47 (Q): CA 57.328 57.328 59.216 -1.888 RESID 47 (Q): CB 28.925 28.925 28.707 0.218 RESID 47 (Q): H 8.043 8.043 8.245 -0.202 RESID 48 (H): HA 4.573 4.573 4.366 0.207 RESID 48 (H): C 176.277 176.277 176.866 -0.589 RESID 48 (H): CA 57.913 57.913 57.985 -0.072 RESID 48 (H): CB 30.219 30.219 29.445 0.774 RESID 49 (Q): N 119.554 119.554 118.648 0.906 RESID 49 (Q): HA 4.215 4.215 4.187 0.028 RESID 49 (Q): C 176.896 176.896 178.294 -1.398 RESID 49 (Q): CA 57.545 57.545 58.632 -1.087 RESID 49 (Q): CB 28.874 28.874 29.009 -0.135 RESID 49 (Q): H 8.117 8.117 7.648 0.469 RESID 50 (H): N 118.665 118.665 118.997 -0.332 RESID 50 (H): HA 4.548 4.548 4.504 0.044 RESID 50 (H): C 176.265 176.265 177.468 -1.203 RESID 50 (H): CA 57.300 57.300 57.457 -0.157 RESID 50 (H): CB 30.189 30.189 29.841 0.348 RESID 50 (H): H 8.138 8.138 8.359 -0.221 RESID 51 (L): N 121.208 121.208 120.084 1.124 RESID 51 (L): HA 4.170 4.170 4.125 0.045 RESID 51 (L): C 177.627 177.627 177.713 -0.086 RESID 51 (L): CA 56.203 56.203 57.039 -0.836 RESID 51 (L): CB 42.144 42.144 42.181 -0.037 RESID 51 (L): H 7.809 7.809 7.760 0.049 RESID 52 (L): N 120.700 120.700 119.422 1.278 RESID 52 (L): HA 4.178 4.178 4.488 -0.310 RESID 52 (L): C 177.799 177.799 176.641 1.158 RESID 52 (L): CA 55.993 55.993 56.017 -0.023 RESID 52 (L): CB 42.118 42.118 43.495 -1.377 RESID 52 (L): H 7.924 7.924 7.832 0.092 RESID 53 (Q): N 119.631 119.631 117.239 2.392 RESID 53 (Q): HA 4.215 4.215 4.429 -0.214 RESID 53 (Q): C 176.327 176.327 174.362 1.965 RESID 53 (Q): CA 56.492 56.492 55.568 0.924 RESID 53 (Q): CB 29.202 29.202 30.447 -1.245 RESID 53 (Q): H 7.986 7.986 7.765 0.221 RESID 54 (K): N 121.278 121.278 120.638 0.640 RESID 54 (K): HA 4.227 4.227 3.965 0.262 RESID 54 (K): C 176.812 176.812 173.976 2.836 RESID 54 (K): CA 56.680 56.680 57.041 -0.361 RESID 54 (K): CB 32.898 32.898 32.843 0.055 RESID 54 (K): H 8.053 8.053 8.589 -0.536 RESID 55 (Q): N 120.539 120.539 122.509 -1.970 RESID 55 (Q): HA 4.322 4.322 3.571 0.751 RESID 55 (Q): C 176.291 176.291 174.504 1.787 RESID 55 (Q): CA 56.199 56.199 54.717 1.482 RESID 55 (Q): CB 29.392 29.392 31.312 -1.920 RESID 55 (Q): H 8.249 8.249 8.336 -0.087 RESID 56 (T): N 114.334 114.334 114.900 -0.566 RESID 56 (T): HA 4.347 4.347 4.374 -0.027 RESID 56 (T): C 174.526 174.526 173.998 0.528 RESID 56 (T): CA 62.075 62.075 62.884 -0.809 RESID 56 (T): CB 69.852 69.852 69.850 0.002 RESID 56 (T): H 8.063 8.063 7.889 0.174 RESID 57 (S): N 117.856 117.856 116.438 1.418 RESID 57 (S): HA 4.502 4.502 4.329 0.173 RESID 57 (S): C 174.275 174.275 174.184 0.091 RESID 57 (S): CA 58.405 58.405 58.315 0.090 RESID 57 (S): CB 63.949 63.949 62.734 1.215 RESID 57 (S): H 8.163 8.163 8.205 -0.042 RESID 58 (I): N 122.144 122.144 120.197 1.947 RESID 58 (I): HA 4.194 4.194 3.929 0.265 RESID 58 (I): C 176.006 176.006 175.174 0.832 RESID 58 (I): CA 61.275 61.275 62.825 -1.550 RESID 58 (I): CB 38.820 38.820 38.617 0.203 RESID 58 (I): H 8.049 8.049 7.828 0.221 RESID 59 (Q): N 124.842 124.842 126.499 -1.657 RESID 59 (Q): HA 4.416 4.416 4.733 -0.317 RESID 59 (Q): C 174.974 174.974 174.632 0.342 RESID 59 (Q): CA 55.845 55.845 55.234 0.611 RESID 59 (Q): CB 29.748 29.748 31.155 -1.407 RESID 59 (Q): H 8.327 8.327 8.497 -0.170 N HA C CA CB H RESID 3 (D): 0.621 -0.096 0.294 0.051 0.196 -0.302 RESID 4 (E): 0.539 -0.199 -0.908 0.491 0.041 0.489 RESID 5 (L): -0.113 0.182 -0.789 -0.106 0.732 -0.349 RESID 6 (L): 0.450 -0.116 -0.876 -0.298 1.734 0.668 RESID 7 (Y): -3.313 0.374 0.463 -0.040 1.882 0.125 RESID 8 (L): -0.374 0.321 -1.116 -1.087 2.880 1.037 RESID 9 (P): ----- -0.251 1.014 -0.849 -0.263 ----- RESID 10 (V): 1.004 -0.163 -1.451 0.227 0.701 1.013 RESID 11 (R): 2.339 0.006 0.785 -0.670 -0.028 0.392 RESID 12 (G): 2.933 ----- -0.162 -0.328 ----- 0.273 RESID 13 (R): 3.198 -0.334 -0.199 0.796 -0.636 0.131 RESID 14 (E): 1.193 -0.110 1.017 -0.168 0.558 0.042 RESID 15 (T): 1.940 -0.321 -1.108 0.379 -0.611 -0.406 RESID 16 (Y): -0.667 -0.377 -1.242 1.240 0.480 0.014 RESID 17 (E): -2.651 0.101 0.512 -0.002 -0.367 0.386 RESID 18 (M): 1.082 0.204 -0.313 -0.229 0.275 -0.852 RESID 19 (L): -3.521 -0.162 -0.648 -0.749 0.393 0.511 RESID 20 (L): 0.842 0.136 0.027 0.357 0.593 0.257 RESID 21 (E): -1.192 0.109 0.097 0.222 -0.389 -0.894 RESID 22 (I): -2.316 -0.198 -0.471 -0.054 -0.072 -0.661 RESID 23 (K): 2.001 -0.242 -1.036 1.131 0.492 1.145 RESID 24 (E): -2.119 0.320 -1.035 -0.114 0.187 -0.265 RESID 25 (S): -1.192 0.063 -1.074 0.489 0.465 -0.643 RESID 26 (L): -1.565 -0.013 2.185 0.108 0.728 -0.081 RESID 27 (E): -1.412 0.117 0.993 0.048 -0.224 0.252 RESID 28 (L): -0.218 -0.158 -0.798 -0.600 0.555 -0.108 RESID 29 (M): -3.598 -0.189 -0.571 0.414 1.164 -0.568 RESID 30 (Q): -3.834 0.050 -1.396 -1.455 -0.418 -0.817 RESID 31 (Y): -0.878 0.008 0.866 -1.448 -1.729 0.172 RESID 32 (L): 0.578 -2.044 -0.379 0.116 -0.712 -0.618 RESID 34 (Q): ----- 0.332 ----- ----- 3.419 ----- RESID 35 (H): 4.507 0.296 0.283 -1.445 -0.525 0.307 RESID 36 (T): 5.563 -0.121 -0.528 0.155 0.258 -0.504 RESID 37 (I): 0.755 -0.504 -0.438 2.727 1.924 -0.751 RESID 38 (E): -2.446 0.009 0.496 0.043 0.286 -0.221 RESID 39 (T): -1.194 -0.095 -0.567 0.120 0.162 0.409 RESID 40 (Y): 0.365 0.129 0.939 1.880 0.676 -0.914 RESID 41 (R): 1.004 0.129 1.220 0.823 0.050 0.153 RESID 42 (Q): -0.338 0.190 0.706 -0.294 -0.166 0.129 RESID 43 (Q): -0.287 0.214 0.593 -0.863 -0.428 -0.531 RESID 44 (Q): -1.458 0.144 0.181 -1.843 -0.130 -0.209 RESID 45 (Q): 0.520 0.341 -0.667 -0.576 -0.112 0.092 RESID 46 (Q): 0.014 0.465 -0.895 -1.482 0.536 -0.384 RESID 47 (Q): 0.109 ----- -1.757 -1.888 0.218 -0.202 RESID 48 (H): ----- 0.207 -0.589 -0.072 0.774 ----- RESID 49 (Q): 0.906 0.028 -1.398 -1.087 -0.135 0.469 RESID 50 (H): -0.332 0.044 -1.203 -0.157 0.348 -0.221 RESID 51 (L): 1.124 0.045 -0.086 -0.836 -0.037 0.049 RESID 52 (L): 1.278 -0.310 1.158 -0.023 -1.377 0.092 RESID 53 (Q): 2.392 -0.214 1.965 0.924 -1.245 0.221 RESID 54 (K): 0.640 0.262 2.836 -0.361 0.055 -0.536 RESID 55 (Q): -1.970 0.751 1.787 1.482 -1.920 -0.087 RESID 56 (T): -0.566 -0.027 0.528 -0.809 0.002 0.174 RESID 57 (S): 1.418 0.173 0.091 0.090 1.215 -0.042 RESID 58 (I): 1.947 0.265 0.832 -1.550 0.203 0.221 RESID 59 (Q): -1.657 -0.317 0.342 0.611 -1.407 -0.170 DATA CS_STAT_INFO N RMS: 1.950 ppm Count: 54 Average Difference: 0.006 +/- 1.969 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 57 Average Difference: 0.008 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 56 Average Difference: 0.040 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 56 Average Difference: 0.139 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 56 Average Difference: -0.208 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 54 Average Difference: 0.037 +/- 0.482 ppm