For BMRB entry 18314: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 118.888 0.696 RESID 2 (V): HA 4.209 4.209 4.453 -0.244 RESID 2 (V): C 173.265 173.265 175.725 -2.460 RESID 2 (V): CA 59.306 59.306 60.597 -1.291 RESID 2 (V): CB 30.293 30.293 33.075 -2.782 RESID 2 (V): H 8.548 8.548 8.476 0.072 RESID 3 (R): N 125.487 125.487 123.344 2.143 RESID 3 (R): HA 4.426 4.426 4.522 -0.096 RESID 3 (R): C 173.364 173.364 175.194 -1.830 RESID 3 (R): CA 53.333 53.333 55.739 -2.406 RESID 3 (R): CB 28.043 28.043 29.732 -1.689 RESID 3 (R): H 8.544 8.544 8.690 -0.146 RESID 4 (K): N 122.802 122.802 126.773 -3.971 RESID 4 (K): HA 4.322 4.322 4.356 -0.034 RESID 4 (K): C 174.886 174.886 176.734 -1.848 RESID 4 (K): CA 51.775 51.775 54.906 -3.131 RESID 4 (K): CB 30.974 30.974 33.419 -2.445 RESID 4 (K): H 8.078 8.078 7.592 0.486 RESID 5 (G): N 112.276 112.276 114.016 -1.740 RESID 5 (G): C 173.904 173.904 175.581 -1.677 RESID 5 (G): CA 44.723 44.723 47.130 -2.407 RESID 5 (G): H 8.757 8.757 9.050 -0.293 RESID 6 (W): N 118.654 118.654 121.137 -2.483 RESID 6 (W): HA 4.554 4.554 4.449 0.105 RESID 6 (W): C 175.181 175.181 177.529 -2.348 RESID 6 (W): CA 55.224 55.224 57.533 -2.309 RESID 6 (W): CB 25.139 25.139 28.035 -2.896 RESID 6 (W): H 7.960 7.960 8.057 -0.097 RESID 7 (H): N 119.803 119.803 116.584 3.219 RESID 7 (H): HA 3.553 3.553 4.130 -0.577 RESID 7 (H): C 174.217 174.217 177.218 -3.001 RESID 7 (H): CA 53.862 53.862 57.442 -3.580 RESID 7 (H): CB 27.385 27.385 28.512 -1.127 RESID 7 (H): H 6.987 6.987 7.297 -0.310 RESID 8 (E): N 116.366 116.366 119.476 -3.110 RESID 8 (E): HA 4.012 4.012 4.392 -0.380 RESID 8 (E): C 174.029 174.029 176.718 -2.689 RESID 8 (E): CA 55.341 55.341 57.186 -1.845 RESID 8 (E): CB 26.724 26.724 29.772 -3.048 RESID 8 (E): H 7.632 7.632 7.618 0.014 RESID 9 (H): N 113.514 113.514 115.679 -2.165 RESID 9 (H): HA 4.914 4.914 4.797 0.117 RESID 9 (H): C 171.776 171.776 174.025 -2.249 RESID 9 (H): CA 52.450 52.450 56.328 -3.878 RESID 9 (H): CB 28.127 28.127 31.149 -3.022 RESID 9 (H): H 7.566 7.566 8.065 -0.499 RESID 10 (V): N 120.591 120.591 120.130 0.461 RESID 10 (V): HA 4.578 4.578 4.461 0.117 RESID 10 (V): C 171.768 171.768 174.403 -2.635 RESID 10 (V): CA 59.230 59.230 60.732 -1.502 RESID 10 (V): CB 30.654 30.654 33.757 -3.103 RESID 10 (V): H 7.546 7.546 7.251 0.295 RESID 11 (T): N 115.204 115.204 121.625 -6.421 RESID 11 (T): HA 4.624 4.624 4.618 0.006 RESID 11 (T): C 172.750 172.750 175.359 -2.609 RESID 11 (T): CA 57.381 57.381 60.978 -3.597 RESID 11 (T): CB 68.391 68.391 70.315 -1.924 RESID 11 (T): H 7.565 7.565 8.280 -0.715 RESID 12 (Q): N 120.246 120.246 121.624 -1.378 RESID 12 (Q): HA 3.865 3.865 3.836 0.029 RESID 12 (Q): C 175.328 175.328 177.334 -2.006 RESID 12 (Q): CA 56.052 56.052 60.283 -4.231 RESID 12 (Q): CB 25.333 25.333 28.467 -3.134 RESID 12 (Q): H 8.935 8.935 8.866 0.069 RESID 13 (D): N 117.843 117.843 118.790 -0.947 RESID 13 (D): HA 4.379 4.379 4.375 0.004 RESID 13 (D): C 175.696 175.696 178.656 -2.960 RESID 13 (D): CA 54.399 54.399 57.213 -2.814 RESID 13 (D): CB 37.521 37.521 40.199 -2.678 RESID 13 (D): H 8.422 8.422 8.777 -0.355 RESID 14 (L): N 122.835 122.835 120.645 2.190 RESID 14 (L): HA 4.315 4.315 4.250 0.065 RESID 14 (L): C 176.384 176.384 178.332 -1.948 RESID 14 (L): CA 55.413 55.413 57.834 -2.421 RESID 14 (L): CB 38.916 38.916 41.783 -2.868 RESID 14 (L): H 7.653 7.653 7.757 -0.104 RESID 15 (R): N 118.184 118.184 118.901 -0.717 RESID 15 (R): HA 4.089 4.089 4.374 -0.285 RESID 15 (R): C 176.261 176.261 178.980 -2.719 RESID 15 (R): CA 57.573 57.573 59.342 -1.769 RESID 15 (R): CB 27.720 27.720 29.505 -1.785 RESID 15 (R): H 7.844 7.844 7.962 -0.118 RESID 16 (S): N 112.715 112.715 115.067 -2.352 RESID 16 (S): HA 4.140 4.140 4.241 -0.101 RESID 16 (S): C 174.640 174.640 176.750 -2.110 RESID 16 (S): CA 58.907 58.907 61.585 -2.678 RESID 16 (S): CB 60.023 60.023 63.089 -3.066 RESID 16 (S): H 8.439 8.439 8.839 -0.400 RESID 17 (H): N 121.920 121.920 122.584 -0.664 RESID 17 (H): HA 4.536 4.536 4.419 0.117 RESID 17 (H): C 174.763 174.763 177.402 -2.639 RESID 17 (H): CA 56.575 56.575 59.958 -3.383 RESID 17 (H): CB 26.721 26.721 30.004 -3.283 RESID 17 (H): H 8.054 8.054 8.005 0.049 RESID 18 (L): N 121.436 121.436 120.489 0.947 RESID 18 (L): HA 4.033 4.033 4.085 -0.052 RESID 18 (L): C 176.457 176.457 179.016 -2.559 RESID 18 (L): CA 55.367 55.367 57.929 -2.562 RESID 18 (L): CB 37.763 37.763 41.044 -3.281 RESID 18 (L): H 8.293 8.293 8.231 0.062 RESID 19 (V): N 119.696 119.696 119.754 -0.058 RESID 19 (V): HA 3.472 3.472 3.598 -0.126 RESID 19 (V): C 175.131 175.131 177.971 -2.840 RESID 19 (V): CA 64.947 64.947 67.031 -2.084 RESID 19 (V): CB 28.784 28.784 30.674 -1.889 RESID 19 (V): H 8.353 8.353 8.606 -0.253 RESID 20 (H): N 116.899 116.899 120.027 -3.128 RESID 20 (H): HA 4.276 4.276 4.073 0.203 RESID 20 (H): C 174.567 174.567 177.531 -2.964 RESID 20 (H): CA 56.968 56.968 60.040 -3.072 RESID 20 (H): CB 26.581 26.581 29.922 -3.341 RESID 20 (H): H 7.902 7.902 8.256 -0.354 RESID 21 (K): N 119.225 119.225 119.435 -0.210 RESID 21 (K): HA 3.989 3.989 3.879 0.110 RESID 21 (K): C 176.580 176.580 179.102 -2.522 RESID 21 (K): CA 55.995 55.995 58.966 -2.971 RESID 21 (K): CB 29.017 29.017 32.022 -3.005 RESID 21 (K): H 8.118 8.118 7.830 0.288 RESID 22 (L): N 121.345 121.345 120.871 0.474 RESID 22 (L): HA 3.993 3.993 3.905 0.088 RESID 22 (L): C 175.377 175.377 178.708 -3.331 RESID 22 (L): CA 55.995 55.995 58.337 -2.342 RESID 22 (L): CB 39.665 39.665 41.589 -1.923 RESID 22 (L): H 8.089 8.089 8.302 -0.213 RESID 23 (V): N 117.934 117.934 119.118 -1.184 RESID 23 (V): HA 3.472 3.472 3.694 -0.222 RESID 23 (V): C 174.960 174.960 178.391 -3.431 RESID 23 (V): CA 64.795 64.795 66.330 -1.535 RESID 23 (V): CB 28.782 28.782 30.930 -2.148 RESID 23 (V): H 8.064 8.064 8.092 -0.028 RESID 24 (Q): N 116.195 116.195 118.430 -2.235 RESID 24 (Q): HA 4.006 4.006 4.134 -0.128 RESID 24 (Q): C 174.419 174.419 178.384 -3.965 RESID 24 (Q): CA 55.338 55.338 58.842 -3.504 RESID 24 (Q): CB 26.172 26.172 28.331 -2.159 RESID 24 (Q): H 8.031 8.031 8.199 -0.168 RESID 25 (A): N 119.206 119.206 121.750 -2.544 RESID 25 (A): HA 4.168 4.168 4.185 -0.017 RESID 25 (A): C 175.549 175.549 179.561 -4.012 RESID 25 (A): CA 51.133 51.133 54.563 -3.430 RESID 25 (A): CB 16.264 16.264 18.697 -2.433 RESID 25 (A): H 7.604 7.604 8.086 -0.482 RESID 26 (I): N 114.074 114.074 117.855 -3.781 RESID 26 (I): HA 3.920 3.920 3.864 0.056 RESID 26 (I): C 172.529 172.529 175.056 -2.527 RESID 26 (I): CA 60.102 60.102 63.178 -3.076 RESID 26 (I): CB 36.440 36.440 38.852 -2.412 RESID 26 (I): H 7.542 7.542 7.709 -0.167 RESID 27 (F): N 120.068 120.068 120.605 -0.537 RESID 27 (F): HA 4.934 4.934 4.930 0.004 RESID 27 (F): CA 52.372 52.372 53.344 -0.972 RESID 27 (F): CB 37.499 37.499 41.872 -4.373 RESID 27 (F): H 8.164 8.164 8.165 -0.001 RESID 28 (P): HA 4.544 4.544 4.399 0.145 RESID 28 (P): C 174.518 174.518 176.463 -1.945 RESID 28 (P): CA 61.110 61.110 62.357 -1.247 RESID 28 (P): CB 29.111 29.111 30.069 -0.958 RESID 29 (T): N 114.499 114.499 119.571 -5.072 RESID 29 (T): HA 4.608 4.608 3.743 0.865 RESID 29 (T): CA 55.840 55.840 60.605 -4.766 RESID 29 (T): CB 67.211 67.211 69.430 -2.219 RESID 29 (T): H 7.930 7.930 7.655 0.275 RESID 30 (P): HA 4.364 4.364 4.423 -0.059 RESID 30 (P): C 173.437 173.437 175.914 -2.477 RESID 30 (P): CA 60.692 60.692 63.607 -2.915 RESID 30 (P): CB 29.114 29.114 32.245 -3.131 RESID 31 (D): N 120.184 120.184 118.073 2.111 RESID 31 (D): HA 4.949 4.949 4.961 -0.012 RESID 31 (D): CA 48.694 48.694 51.645 -2.951 RESID 31 (D): CB 39.143 39.143 43.843 -4.700 RESID 31 (D): H 7.961 7.961 7.614 0.347 RESID 32 (P): HA 4.272 4.272 4.378 -0.106 RESID 32 (P): C 175.328 175.328 177.562 -2.234 RESID 32 (P): CA 61.901 61.901 64.774 -2.873 RESID 32 (P): CB 29.248 29.248 31.849 -2.601 RESID 33 (A): N 120.566 120.566 120.551 0.015 RESID 33 (A): HA 4.210 4.210 4.317 -0.107 RESID 33 (A): C 176.187 176.187 179.154 -2.967 RESID 33 (A): CA 50.893 50.893 53.839 -2.946 RESID 33 (A): CB 15.658 15.658 18.116 -2.458 RESID 33 (A): H 8.274 8.274 9.041 -0.767 RESID 34 (A): N 120.927 120.927 120.893 0.034 RESID 34 (A): HA 4.304 4.304 4.374 -0.070 RESID 34 (A): C 175.598 175.598 178.656 -3.058 RESID 34 (A): CA 50.483 50.483 53.913 -3.430 RESID 34 (A): CB 16.254 16.254 18.799 -2.545 RESID 34 (A): H 7.789 7.789 7.981 -0.192 RESID 35 (L): N 117.437 117.437 118.686 -1.249 RESID 35 (L): HA 4.208 4.208 4.355 -0.147 RESID 35 (L): C 174.935 174.935 176.849 -1.914 RESID 35 (L): CA 53.227 53.227 55.702 -2.475 RESID 35 (L): CB 40.532 40.532 41.475 -0.943 RESID 35 (L): H 7.631 7.631 7.484 0.147 RESID 36 (K): N 118.675 118.675 116.613 2.062 RESID 36 (K): HA 4.323 4.323 4.510 -0.187 RESID 36 (K): C 173.609 173.609 175.998 -2.389 RESID 36 (K): CA 53.576 53.576 54.996 -1.420 RESID 36 (K): CB 29.871 29.871 33.067 -3.196 RESID 36 (K): H 7.809 7.809 7.521 0.288 RESID 37 (D): N 119.985 119.985 121.600 -1.615 RESID 37 (D): HA 4.609 4.609 4.577 0.032 RESID 37 (D): C 174.198 174.198 178.011 -3.813 RESID 37 (D): CA 51.455 51.455 53.533 -2.078 RESID 37 (D): CB 39.301 39.301 43.002 -3.701 RESID 37 (D): H 7.844 7.844 7.483 0.361 RESID 38 (R): N 122.013 122.013 122.165 -0.152 RESID 38 (R): HA 4.254 4.254 4.020 0.234 RESID 38 (R): C 174.665 174.665 177.719 -3.054 RESID 38 (R): CA 54.613 54.613 58.493 -3.880 RESID 38 (R): CB 27.679 27.679 29.572 -1.893 RESID 38 (R): H 8.467 8.467 8.624 -0.157 RESID 39 (R): N 119.444 119.444 119.609 -0.165 RESID 39 (R): HA 4.205 4.205 4.078 0.127 RESID 39 (R): C 175.721 175.721 177.742 -2.021 RESID 39 (R): CA 55.600 55.600 58.249 -2.649 RESID 39 (R): CB 26.961 26.961 30.087 -3.126 RESID 39 (R): H 8.532 8.532 8.560 -0.028 RESID 40 (M): N 118.425 118.425 119.306 -0.881 RESID 40 (M): HA 4.450 4.450 4.032 0.418 RESID 40 (M): C 175.008 175.008 176.941 -1.933 RESID 40 (M): CA 53.438 53.438 58.006 -4.568 RESID 40 (M): CB 28.651 28.651 31.950 -3.299 RESID 40 (M): H 8.196 8.196 7.769 0.426 RESID 41 (E): N 119.303 119.303 117.624 1.679 RESID 41 (E): HA 4.011 4.011 3.873 0.138 RESID 41 (E): C 176.580 176.580 178.809 -2.229 RESID 41 (E): CA 57.107 57.107 59.539 -2.432 RESID 41 (E): CB 26.533 26.533 28.491 -1.958 RESID 41 (E): H 8.244 8.244 8.500 -0.256 RESID 42 (N): N 117.737 117.737 118.550 -0.813 RESID 42 (N): HA 4.603 4.603 4.572 0.031 RESID 42 (N): C 174.812 174.812 177.515 -2.703 RESID 42 (N): CA 52.865 52.865 55.617 -2.752 RESID 42 (N): CB 35.088 35.088 38.463 -3.375 RESID 42 (N): H 8.258 8.258 7.481 0.777 RESID 43 (L): N 122.870 122.870 120.845 2.025 RESID 43 (L): HA 4.233 4.233 4.075 0.158 RESID 43 (L): C 175.745 175.745 179.062 -3.317 RESID 43 (L): CA 55.147 55.147 58.062 -2.915 RESID 43 (L): CB 38.933 38.933 41.969 -3.037 RESID 43 (L): H 7.905 7.905 8.174 -0.269 RESID 44 (V): N 119.731 119.731 119.137 0.594 RESID 44 (V): HA 3.521 3.521 3.809 -0.288 RESID 44 (V): C 174.837 174.837 176.878 -2.041 RESID 44 (V): CA 64.133 64.133 65.308 -1.175 RESID 44 (V): CB 28.830 28.830 31.828 -2.998 RESID 44 (V): H 8.367 8.367 8.702 -0.335 RESID 45 (A): N 120.681 120.681 123.761 -3.080 RESID 45 (A): HA 4.085 4.085 4.007 0.078 RESID 45 (A): C 178.176 178.176 179.138 -0.962 RESID 45 (A): CA 52.667 52.667 55.389 -2.721 RESID 45 (A): CB 15.185 15.185 17.791 -2.606 RESID 45 (A): H 7.887 7.887 7.648 0.239 RESID 46 (Y): N 120.087 120.087 120.376 -0.289 RESID 46 (Y): HA 4.325 4.325 4.015 0.310 RESID 46 (Y): C 173.977 173.977 177.369 -3.392 RESID 46 (Y): CA 58.207 58.207 61.497 -3.290 RESID 46 (Y): CB 35.345 35.345 38.366 -3.021 RESID 46 (Y): H 7.948 7.948 8.372 -0.424 RESID 47 (A): N 122.205 122.205 121.272 0.933 RESID 47 (A): HA 3.768 3.768 3.840 -0.072 RESID 47 (A): C 176.261 176.261 179.239 -2.978 RESID 47 (A): CA 52.425 52.425 55.423 -2.998 RESID 47 (A): CB 17.550 17.550 18.269 -0.719 RESID 47 (A): H 8.554 8.554 8.659 -0.105 RESID 48 (K): N 116.038 116.038 118.831 -2.793 RESID 48 (K): HA 4.057 4.057 4.024 0.033 RESID 48 (K): C 177.390 177.390 179.206 -1.816 RESID 48 (K): CA 56.600 56.600 59.682 -3.082 RESID 48 (K): CB 30.002 30.002 32.564 -2.562 RESID 48 (K): H 8.688 8.688 8.440 0.248 RESID 49 (K): N 123.286 123.286 120.347 2.939 RESID 49 (K): HA 4.109 4.109 4.033 0.076 RESID 49 (K): C 176.040 176.040 179.067 -3.027 RESID 49 (K): CA 56.413 56.413 59.257 -2.844 RESID 49 (K): CB 29.309 29.309 32.063 -2.755 RESID 49 (K): H 7.787 7.787 8.247 -0.460 RESID 50 (V): N 119.334 119.334 120.934 -1.600 RESID 50 (V): HA 3.763 3.763 3.588 0.175 RESID 50 (V): C 175.770 175.770 177.876 -2.106 RESID 50 (V): CA 63.103 63.103 66.382 -3.280 RESID 50 (V): CB 28.798 28.798 30.654 -1.856 RESID 50 (V): H 8.138 8.138 8.213 -0.075 RESID 51 (E): N 120.288 120.288 120.078 0.210 RESID 51 (E): HA 3.912 3.912 4.098 -0.186 RESID 51 (E): C 175.942 175.942 179.245 -3.303 RESID 51 (E): CA 58.680 58.680 60.005 -1.325 RESID 51 (E): CB 26.016 26.016 29.401 -3.385 RESID 51 (E): H 8.525 8.525 8.744 -0.219 RESID 52 (G): N 106.799 106.799 107.068 -0.269 RESID 52 (G): C 173.904 173.904 176.171 -2.267 RESID 52 (G): CA 44.610 44.610 47.241 -2.631 RESID 52 (G): H 8.136 8.136 8.392 -0.256 RESID 53 (D): N 122.458 122.458 122.666 -0.208 RESID 53 (D): HA 4.610 4.610 4.451 0.159 RESID 53 (D): C 177.292 177.292 178.632 -1.340 RESID 53 (D): CA 54.276 54.276 57.427 -3.151 RESID 53 (D): CB 37.403 37.403 41.089 -3.686 RESID 53 (D): H 8.216 8.216 7.956 0.260 RESID 54 (M): N 120.917 120.917 117.032 3.885 RESID 54 (M): HA 4.448 4.448 4.359 0.089 RESID 54 (M): C 174.984 174.984 178.497 -3.513 RESID 54 (M): CA 55.931 55.931 58.754 -2.822 RESID 54 (M): CB 29.526 29.526 32.486 -2.960 RESID 54 (M): H 8.160 8.160 7.987 0.173 RESID 55 (Y): N 121.289 121.289 121.719 -0.430 RESID 55 (Y): HA 4.372 4.372 3.899 0.473 RESID 55 (Y): C 175.205 175.205 178.175 -2.970 RESID 55 (Y): CA 59.261 59.261 61.984 -2.723 RESID 55 (Y): CB 36.197 36.197 38.447 -2.251 RESID 55 (Y): H 9.332 9.332 8.838 0.494 RESID 56 (E): N 114.558 114.558 116.390 -1.832 RESID 56 (E): HA 4.303 4.303 4.261 0.042 RESID 56 (E): C 175.500 175.500 177.884 -2.384 RESID 56 (E): CA 55.307 55.307 58.192 -2.885 RESID 56 (E): CB 27.416 27.416 29.482 -2.066 RESID 56 (E): H 8.026 8.026 8.268 -0.242 RESID 57 (S): N 112.751 112.751 114.138 -1.387 RESID 57 (S): HA 4.438 4.438 4.476 -0.038 RESID 57 (S): C 172.701 172.701 174.442 -1.741 RESID 57 (S): CA 57.594 57.594 59.579 -1.985 RESID 57 (S): CB 61.623 61.623 64.219 -2.596 RESID 57 (S): H 8.012 8.012 7.850 0.162 RESID 58 (A): N 123.837 123.837 122.834 1.003 RESID 58 (A): HA 4.245 4.245 4.316 -0.071 RESID 58 (A): C 175.377 175.377 175.698 -0.321 RESID 58 (A): CA 50.053 50.053 51.362 -1.309 RESID 58 (A): CB 16.741 16.741 20.607 -3.866 RESID 58 (A): H 8.210 8.210 7.727 0.483 RESID 59 (N): N 117.387 117.387 115.634 1.753 RESID 59 (N): HA 5.111 5.111 4.591 0.520 RESID 59 (N): C 171.375 171.375 173.218 -1.843 RESID 59 (N): CA 50.683 50.683 52.273 -1.590 RESID 59 (N): CB 37.456 37.456 38.607 -1.151 RESID 59 (N): H 9.204 9.204 8.353 0.851 RESID 60 (S): N 111.454 111.454 112.037 -0.583 RESID 60 (S): HA 3.777 3.777 3.792 -0.015 RESID 60 (S): C 169.239 169.239 174.007 -4.768 RESID 60 (S): CA 53.783 53.783 56.400 -2.617 RESID 60 (S): CB 62.290 62.290 65.913 -3.623 RESID 60 (S): H 6.938 6.938 6.357 0.581 RESID 61 (R): N 121.891 121.891 123.088 -1.197 RESID 61 (R): HA 3.264 3.264 4.225 -0.961 RESID 61 (R): C 174.346 174.346 177.188 -2.842 RESID 61 (R): CA 56.196 56.196 58.928 -2.732 RESID 61 (R): CB 27.429 27.429 29.630 -2.201 RESID 61 (R): H 8.712 8.712 9.005 -0.293 RESID 62 (D): N 116.930 116.930 117.651 -0.721 RESID 62 (D): HA 4.382 4.382 4.040 0.342 RESID 62 (D): C 176.040 176.040 177.989 -1.949 RESID 62 (D): CA 54.560 54.560 57.362 -2.802 RESID 62 (D): CB 37.727 37.727 39.463 -1.736 RESID 62 (D): H 8.158 8.158 8.651 -0.493 RESID 63 (E): N 121.169 121.169 121.582 -0.413 RESID 63 (E): HA 4.020 4.020 4.139 -0.119 RESID 63 (E): C 174.370 174.370 178.289 -3.919 RESID 63 (E): CA 56.967 56.967 58.943 -1.976 RESID 63 (E): H 7.812 7.812 7.434 0.378 RESID 64 (Y): N 121.536 121.536 120.947 0.589 RESID 64 (Y): HA 4.010 4.010 4.138 -0.128 RESID 64 (Y): C 173.315 173.315 177.640 -4.325 RESID 64 (Y): CA 58.106 58.106 61.027 -2.921 RESID 64 (Y): CB 36.026 36.026 38.230 -2.204 RESID 64 (Y): H 7.380 7.380 8.228 -0.848 RESID 65 (Y): N 115.653 115.653 120.129 -4.476 RESID 65 (Y): HA 3.994 3.994 3.537 0.457 RESID 65 (Y): C 176.089 176.089 177.454 -1.365 RESID 65 (Y): CA 58.106 58.106 60.812 -2.707 RESID 65 (Y): CB 35.063 35.063 37.591 -2.528 RESID 65 (Y): H 8.125 8.125 8.464 -0.339 RESID 66 (H): N 117.920 117.920 118.212 -0.292 RESID 66 (H): HA 4.313 4.313 4.296 0.017 RESID 66 (H): C 174.370 174.370 177.679 -3.309 RESID 66 (H): CA 56.954 56.954 60.085 -3.131 RESID 66 (H): CB 26.053 26.053 30.151 -4.098 RESID 66 (H): H 8.284 8.284 8.052 0.232 RESID 67 (L): N 120.715 120.715 118.580 2.135 RESID 67 (L): HA 4.012 4.012 4.139 -0.127 RESID 67 (L): C 178.004 178.004 178.625 -0.621 RESID 67 (L): CA 55.247 55.247 57.943 -2.696 RESID 67 (L): CB 39.051 39.051 40.799 -1.748 RESID 67 (L): H 9.048 9.048 8.747 0.301 RESID 68 (L): N 120.455 120.455 119.730 0.725 RESID 68 (L): HA 3.877 3.877 4.500 -0.623 RESID 68 (L): C 175.426 175.426 178.668 -3.242 RESID 68 (L): CA 55.107 55.107 57.322 -2.216 RESID 68 (L): CB 39.147 39.147 40.881 -1.734 RESID 68 (L): H 7.854 7.854 7.988 -0.134 RESID 69 (A): N 120.770 120.770 122.250 -1.480 RESID 69 (A): HA 3.897 3.897 3.976 -0.079 RESID 69 (A): C 177.341 177.341 179.968 -2.627 RESID 69 (A): CA 52.600 52.600 55.188 -2.588 RESID 69 (A): CB 15.404 15.404 17.899 -2.495 RESID 69 (A): H 8.151 8.151 8.530 -0.379 RESID 70 (E): N 117.527 117.527 118.738 -1.211 RESID 70 (E): HA 4.067 4.067 4.022 0.045 RESID 70 (E): C 177.931 177.931 179.204 -1.273 RESID 70 (E): CA 56.405 56.405 59.371 -2.966 RESID 70 (E): CB 27.008 27.008 29.463 -2.455 RESID 70 (E): H 8.299 8.299 8.246 0.053 RESID 71 (K): N 119.753 119.753 119.731 0.022 RESID 71 (K): HA 4.188 4.188 4.177 0.011 RESID 71 (K): C 174.960 174.960 179.155 -4.195 RESID 71 (K): CA 55.184 55.184 58.877 -3.693 RESID 71 (K): CB 28.987 28.987 31.861 -2.874 RESID 71 (K): H 7.921 7.921 7.891 0.030 RESID 72 (I): N 118.881 118.881 121.616 -2.735 RESID 72 (I): HA 3.511 3.511 3.798 -0.287 RESID 72 (I): C 174.518 174.518 176.593 -2.075 RESID 72 (I): CA 63.283 63.283 64.426 -1.143 RESID 72 (I): CB 35.069 35.069 38.257 -3.188 RESID 72 (I): H 8.239 8.239 8.351 -0.112 RESID 73 (Y): N 118.976 118.976 120.603 -1.627 RESID 73 (Y): HA 4.308 4.308 3.904 0.404 RESID 73 (Y): C 175.672 175.672 177.090 -1.418 RESID 73 (Y): CA 58.207 58.207 62.249 -4.042 RESID 73 (Y): CB 35.287 35.287 38.388 -3.101 RESID 73 (Y): H 7.954 7.954 8.128 -0.174 RESID 74 (K): N 118.853 118.853 118.424 0.429 RESID 74 (K): HA 3.889 3.889 3.888 0.001 RESID 74 (K): C 176.826 176.826 179.010 -2.184 RESID 74 (K): CA 57.000 57.000 59.359 -2.359 RESID 74 (K): CB 29.969 29.969 32.090 -2.121 RESID 74 (K): H 8.227 8.227 8.090 0.137 RESID 75 (I): N 120.671 120.671 121.701 -1.030 RESID 75 (I): HA 3.795 3.795 3.682 0.113 RESID 75 (I): C 175.131 175.131 178.007 -2.876 RESID 75 (I): CA 62.428 62.428 63.998 -1.570 RESID 75 (I): CB 35.443 35.443 37.522 -2.079 RESID 75 (I): H 8.361 8.361 7.922 0.439 RESID 76 (Q): N 118.685 118.685 119.228 -0.543 RESID 76 (Q): HA 3.996 3.996 3.935 0.061 RESID 76 (Q): C 176.580 176.580 178.482 -1.902 RESID 76 (Q): CA 56.813 56.813 59.242 -2.429 RESID 76 (Q): CB 25.469 25.469 28.663 -3.194 RESID 76 (Q): H 8.369 8.369 8.142 0.227 RESID 77 (K): N 119.639 119.639 117.498 2.141 RESID 77 (K): HA 4.028 4.028 4.048 -0.020 RESID 77 (K): C 176.359 176.359 178.941 -2.582 RESID 77 (K): CA 55.760 55.760 58.776 -3.016 RESID 77 (K): CB 29.093 29.093 31.856 -2.763 RESID 77 (K): H 8.205 8.205 7.789 0.416 RESID 78 (E): N 120.496 120.496 121.500 -1.004 RESID 78 (E): HA 4.090 4.090 4.035 0.055 RESID 78 (E): C 176.678 176.678 178.716 -2.038 RESID 78 (E): CA 56.173 56.173 59.010 -2.837 RESID 78 (E): CB 26.691 26.691 29.192 -2.502 RESID 78 (E): H 8.102 8.102 8.180 -0.078 RESID 79 (L): N 119.773 119.773 117.589 2.184 RESID 79 (L): HA 4.104 4.104 4.128 -0.024 RESID 79 (L): C 176.850 176.850 179.084 -2.234 RESID 79 (L): CA 54.960 54.960 58.378 -3.418 RESID 79 (L): CB 38.857 38.857 41.214 -2.357 RESID 79 (L): H 8.258 8.258 7.841 0.417 RESID 80 (E): N 120.071 120.071 120.333 -0.262 RESID 80 (E): C 176.285 176.285 179.131 -2.846 RESID 80 (E): H 8.008 8.008 8.331 -0.323 RESID 81 (E): HA 4.107 4.107 4.101 0.006 RESID 81 (E): C 176.065 176.065 178.952 -2.887 RESID 81 (E): CA 56.373 56.373 58.912 -2.539 RESID 81 (E): CB 26.969 26.969 29.608 -2.639 RESID 82 (K): HA 4.174 4.174 3.987 0.187 RESID 82 (K): C 176.261 176.261 178.932 -2.671 RESID 82 (K): CA 55.453 55.453 59.217 -3.764 RESID 82 (K): CB 27.001 27.001 32.060 -5.059 RESID 83 (R): N 119.231 119.231 119.525 -0.294 RESID 83 (R): HA 4.180 4.180 4.201 -0.021 RESID 83 (R): C 175.033 175.033 178.108 -3.075 RESID 83 (R): CA 55.588 55.588 57.864 -2.276 RESID 83 (R): CB 27.996 27.996 30.196 -2.200 RESID 83 (R): H 7.992 7.992 7.815 0.177 RESID 84 (R): N 118.933 118.933 118.989 -0.056 RESID 84 (R): HA 4.263 4.263 4.255 0.008 RESID 84 (R): C 174.321 174.321 177.628 -3.307 RESID 84 (R): CA 54.578 54.578 58.572 -3.994 RESID 84 (R): CB 28.051 28.051 31.130 -3.079 RESID 84 (R): H 7.934 7.934 7.983 -0.049 RESID 85 (S): N 115.135 115.135 111.906 3.229 RESID 85 (S): HA 4.444 4.444 4.676 -0.232 RESID 85 (S): C 171.547 171.547 175.573 -4.026 RESID 85 (S): CA 56.279 56.279 58.944 -2.665 RESID 85 (S): CB 60.910 60.910 65.452 -4.542 RESID 85 (S): H 7.992 7.992 8.171 -0.179 RESID 86 (R): N 122.081 122.081 121.380 0.701 RESID 86 (R): HA 4.430 4.430 4.399 0.031 RESID 86 (R): C 172.480 172.480 176.327 -3.847 RESID 86 (R): CA 53.280 53.280 57.157 -3.877 RESID 86 (R): CB 27.876 27.876 30.815 -2.939 RESID 86 (R): H 7.945 7.945 7.929 0.016 N HA C CA CB H RESID 3 (R): 2.143 -0.096 -1.830 -2.406 -1.689 -0.146 RESID 4 (K): -3.971 -0.034 -1.848 -3.131 -2.445 0.486 RESID 5 (G): -1.740 ----- -1.677 -2.407 ----- -0.293 RESID 6 (W): -2.483 0.105 -2.348 -2.309 -2.896 -0.097 RESID 7 (H): 3.219 -0.577 -3.001 -3.580 -1.127 -0.310 RESID 8 (E): -3.110 -0.380 -2.689 -1.845 -3.048 0.014 RESID 9 (H): -2.165 0.117 -2.249 -3.878 -3.022 -0.499 RESID 10 (V): 0.461 0.117 -2.635 -1.502 -3.103 0.295 RESID 11 (T): -6.421 0.006 -2.609 -3.597 -1.924 -0.715 RESID 12 (Q): -1.378 0.029 -2.006 -4.231 -3.134 0.069 RESID 13 (D): -0.947 0.004 -2.960 -2.814 -2.678 -0.355 RESID 14 (L): 2.190 0.065 -1.948 -2.421 -2.868 -0.104 RESID 15 (R): -0.717 -0.285 -2.719 -1.769 -1.785 -0.118 RESID 16 (S): -2.352 -0.101 -2.110 -2.678 -3.066 -0.400 RESID 17 (H): -0.664 0.117 -2.639 -3.383 -3.283 0.049 RESID 18 (L): 0.947 -0.052 -2.559 -2.562 -3.281 0.062 RESID 19 (V): -0.058 -0.126 -2.840 -2.084 -1.889 -0.253 RESID 20 (H): -3.128 0.203 -2.964 -3.072 -3.341 -0.354 RESID 21 (K): -0.210 0.110 -2.522 -2.971 -3.005 0.288 RESID 22 (L): 0.474 0.088 -3.331 -2.342 -1.923 -0.213 RESID 23 (V): -1.184 -0.222 -3.431 -1.535 -2.148 -0.028 RESID 24 (Q): -2.235 -0.128 -3.965 -3.504 -2.159 -0.168 RESID 25 (A): -2.544 -0.017 -4.012 -3.430 -2.433 -0.482 RESID 26 (I): -3.781 0.056 -2.527 -3.076 -2.412 -0.167 RESID 27 (F): -0.537 0.004 ----- -0.972 -4.373 -0.001 RESID 28 (P): ----- 0.145 -1.945 -1.247 -0.958 ----- RESID 29 (T): -5.072 0.865 ----- -4.766 -2.219 0.275 RESID 30 (P): ----- -0.059 -2.477 -2.915 -3.131 ----- RESID 31 (D): 2.111 -0.012 ----- -2.951 -4.700 0.347 RESID 32 (P): ----- -0.106 -2.234 -2.873 -2.601 ----- RESID 33 (A): 0.015 -0.107 -2.967 -2.946 -2.458 -0.767 RESID 34 (A): 0.034 -0.070 -3.058 -3.430 -2.545 -0.192 RESID 35 (L): -1.249 -0.147 -1.914 -2.475 -0.943 0.147 RESID 36 (K): 2.062 -0.187 -2.389 -1.420 -3.196 0.288 RESID 37 (D): -1.615 0.032 -3.813 -2.078 -3.701 0.361 RESID 38 (R): -0.152 0.234 -3.054 -3.880 -1.893 -0.157 RESID 39 (R): -0.165 0.127 -2.021 -2.649 -3.126 -0.028 RESID 40 (M): -0.881 0.418 -1.933 -4.568 -3.299 0.426 RESID 41 (E): 1.679 0.138 -2.229 -2.432 -1.958 -0.256 RESID 42 (N): -0.813 0.031 -2.703 -2.752 -3.375 0.777 RESID 43 (L): 2.025 0.158 -3.317 -2.915 -3.037 -0.269 RESID 44 (V): 0.594 -0.288 -2.041 -1.175 -2.998 -0.335 RESID 45 (A): -3.080 0.078 -0.962 -2.721 -2.606 0.239 RESID 46 (Y): -0.289 0.310 -3.392 -3.290 -3.021 -0.424 RESID 47 (A): 0.933 -0.072 -2.978 -2.998 -0.719 -0.105 RESID 48 (K): -2.793 0.033 -1.816 -3.082 -2.562 0.248 RESID 49 (K): 2.939 0.076 -3.027 -2.844 -2.755 -0.460 RESID 50 (V): -1.600 0.175 -2.106 -3.280 -1.856 -0.075 RESID 51 (E): 0.210 -0.186 -3.303 -1.325 -3.385 -0.219 RESID 52 (G): -0.269 ----- -2.267 -2.631 ----- -0.256 RESID 53 (D): -0.208 0.159 -1.340 -3.151 -3.686 0.260 RESID 54 (M): 3.885 0.089 -3.513 -2.822 -2.960 0.173 RESID 55 (Y): -0.430 0.473 -2.970 -2.723 -2.251 0.494 RESID 56 (E): -1.832 0.042 -2.384 -2.885 -2.066 -0.242 RESID 57 (S): -1.387 -0.038 -1.741 -1.985 -2.596 0.162 RESID 58 (A): 1.003 -0.071 -0.321 -1.309 -3.866 0.483 RESID 59 (N): 1.753 0.520 -1.843 -1.590 -1.151 0.851 RESID 60 (S): -0.583 -0.015 -4.768 -2.617 -3.623 0.581 RESID 61 (R): -1.197 -0.961 -2.842 -2.732 -2.201 -0.293 RESID 62 (D): -0.721 0.342 -1.949 -2.802 -1.736 -0.493 RESID 63 (E): -0.413 -0.119 -3.919 -1.976 ----- 0.378 RESID 64 (Y): 0.589 -0.128 -4.325 -2.921 -2.204 -0.848 RESID 65 (Y): -4.476 0.457 -1.365 -2.707 -2.528 -0.339 RESID 66 (H): -0.292 0.017 -3.309 -3.131 -4.098 0.232 RESID 67 (L): 2.135 -0.127 -0.621 -2.696 -1.748 0.301 RESID 68 (L): 0.725 -0.623 -3.242 -2.216 -1.734 -0.134 RESID 69 (A): -1.480 -0.079 -2.627 -2.588 -2.495 -0.379 RESID 70 (E): -1.211 0.045 -1.273 -2.966 -2.455 0.053 RESID 71 (K): 0.022 0.011 -4.195 -3.693 -2.874 0.030 RESID 72 (I): -2.735 -0.287 -2.075 -1.143 -3.188 -0.112 RESID 73 (Y): -1.627 0.404 -1.418 -4.042 -3.101 -0.174 RESID 74 (K): 0.429 0.001 -2.184 -2.359 -2.121 0.137 RESID 75 (I): -1.030 0.113 -2.876 -1.570 -2.079 0.439 RESID 76 (Q): -0.543 0.061 -1.902 -2.429 -3.194 0.227 RESID 77 (K): 2.141 -0.020 -2.582 -3.016 -2.763 0.416 RESID 78 (E): -1.004 0.055 -2.038 -2.837 -2.502 -0.078 RESID 79 (L): 2.184 -0.024 -2.234 -3.418 -2.357 0.417 RESID 80 (E): -0.262 ----- -2.846 ----- ----- -0.323 RESID 81 (E): ----- 0.006 -2.887 -2.539 -2.639 ----- RESID 82 (K): ----- 0.187 -2.671 -3.764 -5.059 ----- RESID 83 (R): -0.294 -0.021 -3.075 -2.276 -2.200 0.177 RESID 84 (R): -0.056 0.008 -3.307 -3.994 -3.079 -0.049 RESID 85 (S): 3.229 -0.232 -4.026 -2.665 -4.542 -0.179 RESID 86 (R): 0.701 0.031 -3.847 -3.877 -2.939 0.016 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 80 Average Difference: 0.473 +/- 1.939 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 86 Average Difference: -0.017 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 2.718 ppm Count: 82 Average Difference: 2.590 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 2.828 ppm Count: 84 Average Difference: 2.713 +/- 0.806 ppm DATA CS_STAT_INFO CB RMS: 2.799 ppm Count: 81 Average Difference: 2.678 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 80 Average Difference: 0.020 +/- 0.340 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 121.184 -1.600 RESID 2 (V): HA 4.209 4.209 4.570 -0.361 RESID 2 (V): C 173.265 173.265 175.720 -2.455 RESID 2 (V): CA 59.306 59.306 61.100 -1.794 RESID 2 (V): CB 30.293 30.293 32.886 -2.594 RESID 2 (V): H 8.548 8.548 8.321 0.227 RESID 3 (R): N 125.487 125.487 125.691 -0.204 RESID 3 (R): HA 4.426 4.426 4.531 -0.105 RESID 3 (R): C 173.364 173.364 175.405 -2.041 RESID 3 (R): CA 53.333 53.333 55.607 -2.274 RESID 3 (R): CB 28.043 28.043 30.414 -2.371 RESID 3 (R): H 8.544 8.544 8.353 0.191 RESID 4 (K): N 122.802 122.802 123.140 -0.338 RESID 4 (K): HA 4.322 4.322 4.417 -0.095 RESID 4 (K): C 174.886 174.886 176.590 -1.704 RESID 4 (K): CA 51.775 51.775 56.139 -4.364 RESID 4 (K): CB 30.974 30.974 33.625 -2.651 RESID 4 (K): H 8.078 8.078 8.547 -0.469 RESID 5 (G): N 112.276 112.276 110.460 1.816 RESID 5 (G): C 173.904 173.904 175.266 -1.362 RESID 5 (G): CA 44.723 44.723 45.620 -0.897 RESID 5 (G): H 8.757 8.757 8.857 -0.100 RESID 6 (W): N 118.654 118.654 120.335 -1.681 RESID 6 (W): HA 4.554 4.554 4.750 -0.196 RESID 6 (W): C 175.181 175.181 177.191 -2.010 RESID 6 (W): CA 55.224 55.224 56.524 -1.300 RESID 6 (W): CB 25.139 25.139 27.637 -2.498 RESID 6 (W): H 7.960 7.960 7.875 0.085 RESID 7 (H): N 119.803 119.803 119.201 0.602 RESID 7 (H): HA 3.553 3.553 4.029 -0.476 RESID 7 (H): C 174.217 174.217 177.544 -3.327 RESID 7 (H): CA 53.862 53.862 58.838 -4.976 RESID 7 (H): CB 27.385 27.385 28.653 -1.268 RESID 7 (H): H 6.987 6.987 7.407 -0.420 RESID 8 (E): N 116.366 116.366 117.537 -1.171 RESID 8 (E): HA 4.012 4.012 4.332 -0.320 RESID 8 (E): C 174.029 174.029 176.343 -2.314 RESID 8 (E): CA 55.341 55.341 56.107 -0.766 RESID 8 (E): CB 26.724 26.724 29.052 -2.328 RESID 8 (E): H 7.632 7.632 7.278 0.354 RESID 9 (H): N 113.514 113.514 116.665 -3.151 RESID 9 (H): HA 4.914 4.914 4.808 0.106 RESID 9 (H): C 171.776 171.776 174.087 -2.311 RESID 9 (H): CA 52.450 52.450 56.416 -3.966 RESID 9 (H): CB 28.127 28.127 31.324 -3.197 RESID 9 (H): H 7.566 7.566 8.168 -0.602 RESID 10 (V): N 120.591 120.591 121.388 -0.797 RESID 10 (V): HA 4.578 4.578 4.448 0.130 RESID 10 (V): C 171.768 171.768 174.409 -2.641 RESID 10 (V): CA 59.230 59.230 60.932 -1.702 RESID 10 (V): CB 30.654 30.654 34.131 -3.477 RESID 10 (V): H 7.546 7.546 7.376 0.170 RESID 11 (T): N 115.204 115.204 119.608 -4.404 RESID 11 (T): HA 4.624 4.624 4.616 0.008 RESID 11 (T): C 172.750 172.750 175.549 -2.799 RESID 11 (T): CA 57.381 57.381 60.275 -2.894 RESID 11 (T): CB 68.391 68.391 70.753 -2.362 RESID 11 (T): H 7.565 7.565 8.319 -0.754 RESID 12 (Q): N 120.246 120.246 122.478 -2.232 RESID 12 (Q): HA 3.865 3.865 3.945 -0.080 RESID 12 (Q): C 175.328 175.328 177.525 -2.197 RESID 12 (Q): CA 56.052 56.052 60.550 -4.498 RESID 12 (Q): CB 25.333 25.333 28.418 -3.085 RESID 12 (Q): H 8.935 8.935 8.946 -0.011 RESID 13 (D): N 117.843 117.843 118.585 -0.742 RESID 13 (D): HA 4.379 4.379 4.465 -0.086 RESID 13 (D): C 175.696 175.696 178.393 -2.697 RESID 13 (D): CA 54.399 54.399 57.111 -2.712 RESID 13 (D): CB 37.521 37.521 40.456 -2.936 RESID 13 (D): H 8.422 8.422 8.627 -0.205 RESID 14 (L): N 122.835 122.835 120.928 1.907 RESID 14 (L): HA 4.315 4.315 4.193 0.122 RESID 14 (L): C 176.384 176.384 178.335 -1.951 RESID 14 (L): CA 55.413 55.413 58.044 -2.631 RESID 14 (L): CB 38.916 38.916 41.800 -2.885 RESID 14 (L): H 7.653 7.653 7.542 0.111 RESID 15 (R): N 118.184 118.184 118.589 -0.405 RESID 15 (R): HA 4.089 4.089 4.340 -0.251 RESID 15 (R): C 176.261 176.261 178.980 -2.719 RESID 15 (R): CA 57.573 57.573 59.103 -1.530 RESID 15 (R): CB 27.720 27.720 29.444 -1.724 RESID 15 (R): H 7.844 7.844 8.451 -0.607 RESID 16 (S): N 112.715 112.715 115.751 -3.036 RESID 16 (S): HA 4.140 4.140 4.267 -0.127 RESID 16 (S): C 174.640 174.640 176.673 -2.033 RESID 16 (S): CA 58.907 58.907 61.682 -2.775 RESID 16 (S): CB 60.023 60.023 62.907 -2.884 RESID 16 (S): H 8.439 8.439 8.662 -0.223 RESID 17 (H): N 121.920 121.920 123.362 -1.442 RESID 17 (H): HA 4.536 4.536 4.412 0.124 RESID 17 (H): C 174.763 174.763 177.676 -2.913 RESID 17 (H): CA 56.575 56.575 59.966 -3.391 RESID 17 (H): CB 26.721 26.721 29.725 -3.004 RESID 17 (H): H 8.054 8.054 7.966 0.088 RESID 18 (L): N 121.436 121.436 120.190 1.246 RESID 18 (L): HA 4.033 4.033 3.954 0.079 RESID 18 (L): C 176.457 176.457 179.076 -2.619 RESID 18 (L): CA 55.367 55.367 57.787 -2.420 RESID 18 (L): CB 37.763 37.763 40.919 -3.156 RESID 18 (L): H 8.293 8.293 8.036 0.257 RESID 19 (V): N 119.696 119.696 120.066 -0.370 RESID 19 (V): HA 3.472 3.472 3.455 0.017 RESID 19 (V): C 175.131 175.131 177.715 -2.584 RESID 19 (V): CA 64.947 64.947 67.184 -2.237 RESID 19 (V): CB 28.784 28.784 31.360 -2.576 RESID 19 (V): H 8.353 8.353 8.442 -0.089 RESID 20 (H): N 116.899 116.899 119.528 -2.629 RESID 20 (H): HA 4.276 4.276 4.030 0.246 RESID 20 (H): C 174.567 174.567 177.454 -2.887 RESID 20 (H): CA 56.968 56.968 60.265 -3.297 RESID 20 (H): CB 26.581 26.581 29.811 -3.230 RESID 20 (H): H 7.902 7.902 8.437 -0.535 RESID 21 (K): N 119.225 119.225 118.873 0.352 RESID 21 (K): HA 3.989 3.989 3.823 0.166 RESID 21 (K): C 176.580 176.580 178.981 -2.401 RESID 21 (K): CA 55.995 55.995 59.155 -3.160 RESID 21 (K): CB 29.017 29.017 32.350 -3.333 RESID 21 (K): H 8.118 8.118 8.025 0.093 RESID 22 (L): N 121.345 121.345 120.457 0.888 RESID 22 (L): HA 3.993 3.993 3.979 0.014 RESID 22 (L): C 175.377 175.377 179.008 -3.631 RESID 22 (L): CA 55.995 55.995 58.217 -2.222 RESID 22 (L): CB 39.665 39.665 41.578 -1.913 RESID 22 (L): H 8.089 8.089 8.149 -0.060 RESID 23 (V): N 117.934 117.934 119.358 -1.424 RESID 23 (V): HA 3.472 3.472 3.654 -0.182 RESID 23 (V): C 174.960 174.960 178.064 -3.104 RESID 23 (V): CA 64.795 64.795 67.571 -2.776 RESID 23 (V): CB 28.782 28.782 31.699 -2.917 RESID 23 (V): H 8.064 8.064 8.058 0.006 RESID 24 (Q): N 116.195 116.195 117.580 -1.385 RESID 24 (Q): HA 4.006 4.006 4.336 -0.330 RESID 24 (Q): C 174.419 174.419 178.093 -3.674 RESID 24 (Q): CA 55.338 55.338 57.986 -2.648 RESID 24 (Q): CB 26.172 26.172 28.637 -2.465 RESID 24 (Q): H 8.031 8.031 7.691 0.340 RESID 25 (A): N 119.206 119.206 122.957 -3.751 RESID 25 (A): HA 4.168 4.168 4.122 0.046 RESID 25 (A): C 175.549 175.549 179.128 -3.579 RESID 25 (A): CA 51.133 51.133 54.875 -3.742 RESID 25 (A): CB 16.264 16.264 18.791 -2.527 RESID 25 (A): H 7.604 7.604 8.260 -0.656 RESID 26 (I): N 114.074 114.074 117.367 -3.293 RESID 26 (I): HA 3.920 3.920 3.941 -0.021 RESID 26 (I): C 172.529 172.529 175.288 -2.759 RESID 26 (I): CA 60.102 60.102 63.069 -2.967 RESID 26 (I): CB 36.440 36.440 38.831 -2.391 RESID 26 (I): H 7.542 7.542 7.832 -0.290 RESID 27 (F): N 120.068 120.068 121.369 -1.301 RESID 27 (F): HA 4.934 4.934 4.940 -0.006 RESID 27 (F): CA 52.372 52.372 53.634 -1.262 RESID 27 (F): CB 37.499 37.499 40.603 -3.104 RESID 27 (F): H 8.164 8.164 8.143 0.021 RESID 28 (P): HA 4.544 4.544 4.302 0.242 RESID 28 (P): C 174.518 174.518 176.535 -2.017 RESID 28 (P): CA 61.110 61.110 62.654 -1.544 RESID 28 (P): CB 29.111 29.111 30.739 -1.628 RESID 29 (T): N 114.499 114.499 120.432 -5.933 RESID 29 (T): HA 4.608 4.608 3.447 1.161 RESID 29 (T): CA 55.840 55.840 60.025 -4.185 RESID 29 (T): CB 67.211 67.211 69.237 -2.026 RESID 29 (T): H 7.930 7.930 7.629 0.301 RESID 30 (P): HA 4.364 4.364 4.430 -0.066 RESID 30 (P): C 173.437 173.437 176.001 -2.564 RESID 30 (P): CA 60.692 60.692 63.431 -2.739 RESID 30 (P): CB 29.114 29.114 32.249 -3.135 RESID 31 (D): N 120.184 120.184 118.637 1.547 RESID 31 (D): HA 4.949 4.949 4.988 -0.039 RESID 31 (D): CA 48.694 48.694 52.020 -3.326 RESID 31 (D): CB 39.143 39.143 43.876 -4.733 RESID 31 (D): H 7.961 7.961 7.556 0.405 RESID 32 (P): HA 4.272 4.272 4.427 -0.155 RESID 32 (P): C 175.328 175.328 177.341 -2.013 RESID 32 (P): CA 61.901 61.901 64.799 -2.898 RESID 32 (P): CB 29.248 29.248 31.967 -2.719 RESID 33 (A): N 120.566 120.566 120.741 -0.175 RESID 33 (A): HA 4.210 4.210 4.350 -0.140 RESID 33 (A): C 176.187 176.187 178.972 -2.785 RESID 33 (A): CA 50.893 50.893 53.657 -2.764 RESID 33 (A): CB 15.658 15.658 17.945 -2.287 RESID 33 (A): H 8.274 8.274 8.365 -0.091 RESID 34 (A): N 120.927 120.927 121.337 -0.410 RESID 34 (A): HA 4.304 4.304 4.331 -0.027 RESID 34 (A): C 175.598 175.598 178.927 -3.329 RESID 34 (A): CA 50.483 50.483 54.170 -3.687 RESID 34 (A): CB 16.254 16.254 18.785 -2.530 RESID 34 (A): H 7.789 7.789 7.787 0.002 RESID 35 (L): N 117.437 117.437 118.466 -1.029 RESID 35 (L): HA 4.208 4.208 4.319 -0.111 RESID 35 (L): C 174.935 174.935 177.060 -2.125 RESID 35 (L): CA 53.227 53.227 55.967 -2.740 RESID 35 (L): CB 40.532 40.532 41.642 -1.110 RESID 35 (L): H 7.631 7.631 7.464 0.167 RESID 36 (K): N 118.675 118.675 116.236 2.439 RESID 36 (K): HA 4.323 4.323 4.536 -0.213 RESID 36 (K): C 173.609 173.609 176.080 -2.471 RESID 36 (K): CA 53.576 53.576 54.933 -1.357 RESID 36 (K): CB 29.871 29.871 33.162 -3.291 RESID 36 (K): H 7.809 7.809 7.501 0.308 RESID 37 (D): N 119.985 119.985 122.305 -2.320 RESID 37 (D): HA 4.609 4.609 4.533 0.076 RESID 37 (D): C 174.198 174.198 177.421 -3.223 RESID 37 (D): CA 51.455 51.455 53.945 -2.490 RESID 37 (D): CB 39.301 39.301 43.101 -3.800 RESID 37 (D): H 7.844 7.844 7.404 0.440 RESID 38 (R): N 122.013 122.013 121.023 0.990 RESID 38 (R): HA 4.254 4.254 4.051 0.203 RESID 38 (R): C 174.665 174.665 178.112 -3.447 RESID 38 (R): CA 54.613 54.613 58.465 -3.852 RESID 38 (R): CB 27.679 27.679 29.840 -2.161 RESID 38 (R): H 8.467 8.467 8.517 -0.050 RESID 39 (R): N 119.444 119.444 120.105 -0.661 RESID 39 (R): HA 4.205 4.205 4.076 0.129 RESID 39 (R): C 175.721 175.721 177.733 -2.012 RESID 39 (R): CA 55.600 55.600 58.637 -3.037 RESID 39 (R): CB 26.961 26.961 30.032 -3.071 RESID 39 (R): H 8.532 8.532 8.668 -0.136 RESID 40 (M): N 118.425 118.425 118.750 -0.325 RESID 40 (M): HA 4.450 4.450 4.076 0.374 RESID 40 (M): C 175.008 175.008 177.067 -2.059 RESID 40 (M): CA 53.438 53.438 57.588 -4.150 RESID 40 (M): CB 28.651 28.651 31.924 -3.273 RESID 40 (M): H 8.196 8.196 7.405 0.791 RESID 41 (E): N 119.303 119.303 117.922 1.381 RESID 41 (E): HA 4.011 4.011 3.908 0.103 RESID 41 (E): C 176.580 176.580 178.589 -2.009 RESID 41 (E): CA 57.107 57.107 59.528 -2.421 RESID 41 (E): CB 26.533 26.533 28.479 -1.946 RESID 41 (E): H 8.244 8.244 8.068 0.176 RESID 42 (N): N 117.737 117.737 118.776 -1.039 RESID 42 (N): HA 4.603 4.603 4.522 0.081 RESID 42 (N): C 174.812 174.812 177.427 -2.615 RESID 42 (N): CA 52.865 52.865 55.724 -2.859 RESID 42 (N): CB 35.088 35.088 38.290 -3.202 RESID 42 (N): H 8.258 8.258 7.351 0.907 RESID 43 (L): N 122.870 122.870 120.850 2.020 RESID 43 (L): HA 4.233 4.233 3.990 0.243 RESID 43 (L): C 175.745 175.745 178.880 -3.135 RESID 43 (L): CA 55.147 55.147 58.172 -3.025 RESID 43 (L): CB 38.933 38.933 41.978 -3.045 RESID 43 (L): H 7.905 7.905 8.097 -0.192 RESID 44 (V): N 119.731 119.731 118.810 0.921 RESID 44 (V): HA 3.521 3.521 3.721 -0.200 RESID 44 (V): C 174.837 174.837 177.069 -2.232 RESID 44 (V): CA 64.133 64.133 65.661 -1.528 RESID 44 (V): CB 28.830 28.830 31.851 -3.021 RESID 44 (V): H 8.367 8.367 8.701 -0.334 RESID 45 (A): N 120.681 120.681 123.131 -2.450 RESID 45 (A): HA 4.085 4.085 4.018 0.067 RESID 45 (A): C 178.176 178.176 179.170 -0.994 RESID 45 (A): CA 52.667 52.667 55.245 -2.578 RESID 45 (A): CB 15.185 15.185 17.805 -2.620 RESID 45 (A): H 7.887 7.887 7.825 0.062 RESID 46 (Y): N 120.087 120.087 120.443 -0.356 RESID 46 (Y): HA 4.325 4.325 3.999 0.326 RESID 46 (Y): C 173.977 173.977 177.157 -3.180 RESID 46 (Y): CA 58.207 58.207 61.297 -3.090 RESID 46 (Y): CB 35.345 35.345 38.267 -2.922 RESID 46 (Y): H 7.948 7.948 8.313 -0.365 RESID 47 (A): N 122.205 122.205 121.389 0.816 RESID 47 (A): HA 3.768 3.768 3.661 0.107 RESID 47 (A): C 176.261 176.261 179.335 -3.074 RESID 47 (A): CA 52.425 52.425 55.414 -2.989 RESID 47 (A): CB 17.550 17.550 18.195 -0.645 RESID 47 (A): H 8.554 8.554 8.488 0.066 RESID 48 (K): N 116.038 116.038 118.547 -2.509 RESID 48 (K): HA 4.057 4.057 3.945 0.112 RESID 48 (K): C 177.390 177.390 178.956 -1.566 RESID 48 (K): CA 56.600 56.600 59.864 -3.264 RESID 48 (K): CB 30.002 30.002 32.445 -2.443 RESID 48 (K): H 8.688 8.688 8.369 0.319 RESID 49 (K): N 123.286 123.286 119.743 3.543 RESID 49 (K): HA 4.109 4.109 3.981 0.128 RESID 49 (K): C 176.040 176.040 178.905 -2.865 RESID 49 (K): CA 56.413 56.413 59.551 -3.138 RESID 49 (K): CB 29.309 29.309 31.848 -2.539 RESID 49 (K): H 7.787 7.787 8.057 -0.270 RESID 50 (V): N 119.334 119.334 121.518 -2.184 RESID 50 (V): HA 3.763 3.763 3.512 0.251 RESID 50 (V): C 175.770 175.770 177.845 -2.075 RESID 50 (V): CA 63.103 63.103 67.192 -4.089 RESID 50 (V): CB 28.798 28.798 31.077 -2.279 RESID 50 (V): H 8.138 8.138 8.302 -0.164 RESID 51 (E): N 120.288 120.288 119.946 0.342 RESID 51 (E): HA 3.912 3.912 4.059 -0.147 RESID 51 (E): C 175.942 175.942 179.199 -3.257 RESID 51 (E): CA 58.680 58.680 59.774 -1.094 RESID 51 (E): CB 26.016 26.016 29.333 -3.317 RESID 51 (E): H 8.525 8.525 8.331 0.194 RESID 52 (G): N 106.799 106.799 107.220 -0.421 RESID 52 (G): C 173.904 173.904 176.069 -2.165 RESID 52 (G): CA 44.610 44.610 47.104 -2.494 RESID 52 (G): H 8.136 8.136 8.509 -0.373 RESID 53 (D): N 122.458 122.458 123.080 -0.622 RESID 53 (D): HA 4.610 4.610 4.381 0.229 RESID 53 (D): C 177.292 177.292 178.699 -1.407 RESID 53 (D): CA 54.276 54.276 57.379 -3.103 RESID 53 (D): CB 37.403 37.403 41.148 -3.745 RESID 53 (D): H 8.216 8.216 8.200 0.016 RESID 54 (M): N 120.917 120.917 117.122 3.795 RESID 54 (M): HA 4.448 4.448 4.315 0.133 RESID 54 (M): C 174.984 174.984 178.528 -3.544 RESID 54 (M): CA 55.931 55.931 59.137 -3.206 RESID 54 (M): CB 29.526 29.526 32.183 -2.657 RESID 54 (M): H 8.160 8.160 8.064 0.096 RESID 55 (Y): N 121.289 121.289 121.722 -0.433 RESID 55 (Y): HA 4.372 4.372 4.031 0.341 RESID 55 (Y): C 175.205 175.205 177.160 -1.955 RESID 55 (Y): CA 59.261 59.261 62.049 -2.788 RESID 55 (Y): CB 36.197 36.197 38.604 -2.407 RESID 55 (Y): H 9.332 9.332 8.540 0.792 RESID 56 (E): N 114.558 114.558 116.456 -1.898 RESID 56 (E): HA 4.303 4.303 4.089 0.214 RESID 56 (E): C 175.500 175.500 178.818 -3.318 RESID 56 (E): CA 55.307 55.307 58.501 -3.194 RESID 56 (E): CB 27.416 27.416 30.020 -2.604 RESID 56 (E): H 8.026 8.026 8.503 -0.477 RESID 57 (S): N 112.751 112.751 116.920 -4.169 RESID 57 (S): HA 4.438 4.438 4.392 0.046 RESID 57 (S): C 172.701 172.701 174.760 -2.059 RESID 57 (S): CA 57.594 57.594 60.382 -2.788 RESID 57 (S): CB 61.623 61.623 63.672 -2.049 RESID 57 (S): H 8.012 8.012 8.019 -0.007 RESID 58 (A): N 123.837 123.837 122.343 1.494 RESID 58 (A): HA 4.245 4.245 4.292 -0.047 RESID 58 (A): C 175.377 175.377 177.706 -2.329 RESID 58 (A): CA 50.053 50.053 52.749 -2.696 RESID 58 (A): CB 16.741 16.741 19.774 -3.033 RESID 58 (A): H 8.210 8.210 8.131 0.079 RESID 59 (N): N 117.387 117.387 117.001 0.386 RESID 59 (N): HA 5.111 5.111 4.834 0.277 RESID 59 (N): C 171.375 171.375 173.851 -2.476 RESID 59 (N): CA 50.683 50.683 53.350 -2.667 RESID 59 (N): CB 37.456 37.456 39.413 -1.957 RESID 59 (N): H 9.204 9.204 9.594 -0.390 RESID 60 (S): N 111.454 111.454 113.689 -2.235 RESID 60 (S): HA 3.777 3.777 3.697 0.080 RESID 60 (S): C 169.239 169.239 173.472 -4.233 RESID 60 (S): CA 53.783 53.783 56.139 -2.356 RESID 60 (S): CB 62.290 62.290 65.863 -3.573 RESID 60 (S): H 6.938 6.938 6.933 0.005 RESID 61 (R): N 121.891 121.891 123.018 -1.127 RESID 61 (R): HA 3.264 3.264 4.021 -0.757 RESID 61 (R): C 174.346 174.346 177.383 -3.037 RESID 61 (R): CA 56.196 56.196 58.988 -2.792 RESID 61 (R): CB 27.429 27.429 29.931 -2.502 RESID 61 (R): H 8.712 8.712 8.543 0.169 RESID 62 (D): N 116.930 116.930 119.698 -2.768 RESID 62 (D): HA 4.382 4.382 4.223 0.159 RESID 62 (D): C 176.040 176.040 178.444 -2.404 RESID 62 (D): CA 54.560 54.560 57.706 -3.146 RESID 62 (D): CB 37.727 37.727 40.063 -2.336 RESID 62 (D): H 8.158 8.158 8.425 -0.267 RESID 63 (E): N 121.169 121.169 120.038 1.131 RESID 63 (E): HA 4.020 4.020 4.009 0.011 RESID 63 (E): C 174.370 174.370 178.481 -4.111 RESID 63 (E): CA 56.967 56.967 59.455 -2.488 RESID 63 (E): H 7.812 7.812 8.379 -0.567 RESID 64 (Y): N 121.536 121.536 120.462 1.074 RESID 64 (Y): HA 4.010 4.010 4.165 -0.155 RESID 64 (Y): C 173.315 173.315 177.601 -4.286 RESID 64 (Y): CA 58.106 58.106 60.919 -2.813 RESID 64 (Y): CB 36.026 36.026 38.268 -2.242 RESID 64 (Y): H 7.380 7.380 7.986 -0.606 RESID 65 (Y): N 115.653 115.653 120.116 -4.463 RESID 65 (Y): HA 3.994 3.994 3.537 0.457 RESID 65 (Y): C 176.089 176.089 177.501 -1.412 RESID 65 (Y): CA 58.106 58.106 60.833 -2.727 RESID 65 (Y): CB 35.063 35.063 37.940 -2.877 RESID 65 (Y): H 8.125 8.125 8.582 -0.457 RESID 66 (H): N 117.920 117.920 119.554 -1.634 RESID 66 (H): HA 4.313 4.313 4.351 -0.038 RESID 66 (H): C 174.370 174.370 177.286 -2.916 RESID 66 (H): CA 56.954 56.954 60.530 -3.576 RESID 66 (H): CB 26.053 26.053 30.599 -4.546 RESID 66 (H): H 8.284 8.284 8.443 -0.159 RESID 67 (L): N 120.715 120.715 118.481 2.234 RESID 67 (L): HA 4.012 4.012 3.887 0.125 RESID 67 (L): C 178.004 178.004 178.767 -0.763 RESID 67 (L): CA 55.247 55.247 57.962 -2.715 RESID 67 (L): CB 39.051 39.051 41.335 -2.284 RESID 67 (L): H 9.048 9.048 8.408 0.640 RESID 68 (L): N 120.455 120.455 119.294 1.161 RESID 68 (L): HA 3.877 3.877 4.395 -0.518 RESID 68 (L): C 175.426 175.426 178.622 -3.196 RESID 68 (L): CA 55.107 55.107 57.422 -2.315 RESID 68 (L): CB 39.147 39.147 40.647 -1.500 RESID 68 (L): H 7.854 7.854 8.113 -0.259 RESID 69 (A): N 120.770 120.770 122.578 -1.808 RESID 69 (A): HA 3.897 3.897 3.887 0.010 RESID 69 (A): C 177.341 177.341 179.870 -2.529 RESID 69 (A): CA 52.600 52.600 55.211 -2.611 RESID 69 (A): CB 15.404 15.404 17.831 -2.427 RESID 69 (A): H 8.151 8.151 8.437 -0.286 RESID 70 (E): N 117.527 117.527 118.113 -0.586 RESID 70 (E): HA 4.067 4.067 3.807 0.260 RESID 70 (E): C 177.931 177.931 179.099 -1.168 RESID 70 (E): CA 56.405 56.405 59.694 -3.289 RESID 70 (E): CB 27.008 27.008 29.368 -2.360 RESID 70 (E): H 8.299 8.299 8.227 0.072 RESID 71 (K): N 119.753 119.753 119.264 0.489 RESID 71 (K): HA 4.188 4.188 4.191 -0.003 RESID 71 (K): C 174.960 174.960 179.030 -4.070 RESID 71 (K): CA 55.184 55.184 58.800 -3.616 RESID 71 (K): CB 28.987 28.987 31.913 -2.926 RESID 71 (K): H 7.921 7.921 7.767 0.154 RESID 72 (I): N 118.881 118.881 122.222 -3.341 RESID 72 (I): HA 3.511 3.511 3.790 -0.279 RESID 72 (I): C 174.518 174.518 176.726 -2.208 RESID 72 (I): CA 63.283 63.283 64.496 -1.213 RESID 72 (I): CB 35.069 35.069 38.221 -3.152 RESID 72 (I): H 8.239 8.239 8.406 -0.167 RESID 73 (Y): N 118.976 118.976 120.702 -1.726 RESID 73 (Y): HA 4.308 4.308 3.905 0.403 RESID 73 (Y): C 175.672 175.672 176.946 -1.274 RESID 73 (Y): CA 58.207 58.207 62.165 -3.958 RESID 73 (Y): CB 35.287 35.287 38.286 -2.999 RESID 73 (Y): H 7.954 7.954 8.321 -0.367 RESID 74 (K): N 118.853 118.853 118.021 0.832 RESID 74 (K): HA 3.889 3.889 3.895 -0.006 RESID 74 (K): C 176.826 176.826 178.785 -1.959 RESID 74 (K): CA 57.000 57.000 59.385 -2.385 RESID 74 (K): CB 29.969 29.969 32.094 -2.125 RESID 74 (K): H 8.227 8.227 8.050 0.177 RESID 75 (I): N 120.671 120.671 121.864 -1.193 RESID 75 (I): HA 3.795 3.795 3.674 0.121 RESID 75 (I): C 175.131 175.131 177.880 -2.749 RESID 75 (I): CA 62.428 62.428 64.025 -1.597 RESID 75 (I): CB 35.443 35.443 37.574 -2.131 RESID 75 (I): H 8.361 8.361 7.935 0.426 RESID 76 (Q): N 118.685 118.685 119.018 -0.333 RESID 76 (Q): HA 3.996 3.996 3.950 0.046 RESID 76 (Q): C 176.580 176.580 178.638 -2.058 RESID 76 (Q): CA 56.813 56.813 59.097 -2.284 RESID 76 (Q): CB 25.469 25.469 28.726 -3.257 RESID 76 (Q): H 8.369 8.369 8.141 0.228 RESID 77 (K): N 119.639 119.639 118.147 1.492 RESID 77 (K): HA 4.028 4.028 3.973 0.055 RESID 77 (K): C 176.359 176.359 178.871 -2.512 RESID 77 (K): CA 55.760 55.760 58.986 -3.226 RESID 77 (K): CB 29.093 29.093 31.867 -2.774 RESID 77 (K): H 8.205 8.205 7.779 0.426 RESID 78 (E): N 120.496 120.496 121.536 -1.040 RESID 78 (E): HA 4.090 4.090 4.041 0.049 RESID 78 (E): C 176.678 176.678 178.709 -2.031 RESID 78 (E): CA 56.173 56.173 59.096 -2.923 RESID 78 (E): CB 26.691 26.691 29.239 -2.548 RESID 78 (E): H 8.102 8.102 8.052 0.050 RESID 79 (L): N 119.773 119.773 117.452 2.321 RESID 79 (L): HA 4.104 4.104 4.110 -0.006 RESID 79 (L): C 176.850 176.850 179.230 -2.380 RESID 79 (L): CA 54.960 54.960 58.488 -3.528 RESID 79 (L): CB 38.857 38.857 41.206 -2.349 RESID 79 (L): H 8.258 8.258 7.868 0.390 RESID 80 (E): N 120.071 120.071 120.217 -0.146 RESID 80 (E): C 176.285 176.285 179.038 -2.753 RESID 80 (E): H 8.008 8.008 8.137 -0.129 RESID 81 (E): HA 4.107 4.107 4.020 0.087 RESID 81 (E): C 176.065 176.065 178.924 -2.859 RESID 81 (E): CA 56.373 56.373 59.274 -2.901 RESID 81 (E): CB 26.969 26.969 29.480 -2.511 RESID 82 (K): HA 4.174 4.174 4.108 0.066 RESID 82 (K): C 176.261 176.261 179.069 -2.808 RESID 82 (K): CA 55.453 55.453 58.480 -3.026 RESID 82 (K): CB 27.001 27.001 31.942 -4.941 RESID 83 (R): N 119.231 119.231 121.437 -2.206 RESID 83 (R): HA 4.180 4.180 4.145 0.035 RESID 83 (R): C 175.033 175.033 178.273 -3.240 RESID 83 (R): CA 55.588 55.588 58.234 -2.646 RESID 83 (R): CB 27.996 27.996 29.784 -1.788 RESID 83 (R): H 7.992 7.992 8.046 -0.054 RESID 84 (R): N 118.933 118.933 118.309 0.624 RESID 84 (R): HA 4.263 4.263 4.161 0.102 RESID 84 (R): C 174.321 174.321 176.151 -1.830 RESID 84 (R): CA 54.578 54.578 57.659 -3.081 RESID 84 (R): CB 28.051 28.051 30.837 -2.786 RESID 84 (R): H 7.934 7.934 8.061 -0.127 RESID 85 (S): N 115.135 115.135 112.496 2.639 RESID 85 (S): HA 4.444 4.444 4.376 0.068 RESID 85 (S): C 171.547 171.547 174.057 -2.510 RESID 85 (S): CA 56.279 56.279 59.351 -3.072 RESID 85 (S): CB 60.910 60.910 61.559 -0.649 RESID 85 (S): H 7.992 7.992 7.933 0.059 RESID 86 (R): N 122.081 122.081 121.073 1.008 RESID 86 (R): HA 4.430 4.430 4.508 -0.078 RESID 86 (R): C 172.480 172.480 175.747 -3.267 RESID 86 (R): CA 53.280 53.280 55.969 -2.689 RESID 86 (R): CB 27.876 27.876 31.019 -3.143 RESID 86 (R): H 7.945 7.945 8.137 -0.192 N HA C CA CB H RESID 3 (R): -0.204 -0.105 -2.041 -2.274 -2.371 0.191 RESID 4 (K): -0.338 -0.095 -1.704 -4.364 -2.651 -0.469 RESID 5 (G): 1.816 ----- -1.362 -0.897 ----- -0.100 RESID 6 (W): -1.681 -0.196 -2.010 -1.300 -2.498 0.085 RESID 7 (H): 0.602 -0.476 -3.327 -4.976 -1.268 -0.420 RESID 8 (E): -1.171 -0.320 -2.314 -0.766 -2.328 0.354 RESID 9 (H): -3.151 0.106 -2.311 -3.966 -3.197 -0.602 RESID 10 (V): -0.797 0.130 -2.641 -1.702 -3.477 0.170 RESID 11 (T): -4.404 0.008 -2.799 -2.894 -2.362 -0.754 RESID 12 (Q): -2.232 -0.080 -2.197 -4.498 -3.085 -0.011 RESID 13 (D): -0.742 -0.086 -2.697 -2.712 -2.936 -0.205 RESID 14 (L): 1.907 0.122 -1.951 -2.631 -2.885 0.111 RESID 15 (R): -0.405 -0.251 -2.719 -1.530 -1.724 -0.607 RESID 16 (S): -3.036 -0.127 -2.033 -2.775 -2.884 -0.223 RESID 17 (H): -1.442 0.124 -2.913 -3.391 -3.004 0.088 RESID 18 (L): 1.246 0.079 -2.619 -2.420 -3.156 0.257 RESID 19 (V): -0.370 0.017 -2.584 -2.237 -2.576 -0.089 RESID 20 (H): -2.629 0.246 -2.887 -3.297 -3.230 -0.535 RESID 21 (K): 0.352 0.166 -2.401 -3.160 -3.333 0.093 RESID 22 (L): 0.888 0.014 -3.631 -2.222 -1.913 -0.060 RESID 23 (V): -1.424 -0.182 -3.104 -2.776 -2.917 0.006 RESID 24 (Q): -1.385 -0.330 -3.674 -2.648 -2.465 0.340 RESID 25 (A): -3.751 0.046 -3.579 -3.742 -2.527 -0.656 RESID 26 (I): -3.293 -0.021 -2.759 -2.967 -2.391 -0.290 RESID 27 (F): -1.301 -0.006 ----- -1.262 -3.104 0.021 RESID 28 (P): ----- 0.242 -2.017 -1.544 -1.628 ----- RESID 29 (T): -5.933 1.161 ----- -4.185 -2.026 0.301 RESID 30 (P): ----- -0.066 -2.564 -2.739 -3.135 ----- RESID 31 (D): 1.547 -0.039 ----- -3.326 -4.733 0.405 RESID 32 (P): ----- -0.155 -2.013 -2.898 -2.719 ----- RESID 33 (A): -0.175 -0.140 -2.785 -2.764 -2.287 -0.091 RESID 34 (A): -0.410 -0.027 -3.329 -3.687 -2.530 0.002 RESID 35 (L): -1.029 -0.111 -2.125 -2.740 -1.110 0.167 RESID 36 (K): 2.439 -0.213 -2.471 -1.357 -3.291 0.308 RESID 37 (D): -2.320 0.076 -3.223 -2.490 -3.800 0.440 RESID 38 (R): 0.990 0.203 -3.447 -3.852 -2.161 -0.050 RESID 39 (R): -0.661 0.129 -2.012 -3.037 -3.071 -0.136 RESID 40 (M): -0.325 0.374 -2.059 -4.150 -3.273 0.791 RESID 41 (E): 1.381 0.103 -2.009 -2.421 -1.946 0.176 RESID 42 (N): -1.039 0.081 -2.615 -2.859 -3.202 0.907 RESID 43 (L): 2.020 0.243 -3.135 -3.025 -3.045 -0.192 RESID 44 (V): 0.921 -0.200 -2.232 -1.528 -3.021 -0.334 RESID 45 (A): -2.450 0.067 -0.994 -2.578 -2.620 0.062 RESID 46 (Y): -0.356 0.326 -3.180 -3.090 -2.922 -0.365 RESID 47 (A): 0.816 0.107 -3.074 -2.989 -0.645 0.066 RESID 48 (K): -2.509 0.112 -1.566 -3.264 -2.443 0.319 RESID 49 (K): 3.543 0.128 -2.865 -3.138 -2.539 -0.270 RESID 50 (V): -2.184 0.251 -2.075 -4.089 -2.279 -0.164 RESID 51 (E): 0.342 -0.147 -3.257 -1.094 -3.317 0.194 RESID 52 (G): -0.421 ----- -2.165 -2.494 ----- -0.373 RESID 53 (D): -0.622 0.229 -1.407 -3.103 -3.745 0.016 RESID 54 (M): 3.795 0.133 -3.544 -3.206 -2.657 0.096 RESID 55 (Y): -0.433 0.341 -1.955 -2.788 -2.407 0.792 RESID 56 (E): -1.898 0.214 -3.318 -3.194 -2.604 -0.477 RESID 57 (S): -4.169 0.046 -2.059 -2.788 -2.049 -0.007 RESID 58 (A): 1.494 -0.047 -2.329 -2.696 -3.033 0.079 RESID 59 (N): 0.386 0.277 -2.476 -2.667 -1.957 -0.390 RESID 60 (S): -2.235 0.080 -4.233 -2.356 -3.573 0.005 RESID 61 (R): -1.127 -0.757 -3.037 -2.792 -2.502 0.169 RESID 62 (D): -2.768 0.159 -2.404 -3.146 -2.336 -0.267 RESID 63 (E): 1.131 0.011 -4.111 -2.488 ----- -0.567 RESID 64 (Y): 1.074 -0.155 -4.286 -2.813 -2.242 -0.606 RESID 65 (Y): -4.463 0.457 -1.412 -2.727 -2.877 -0.457 RESID 66 (H): -1.634 -0.038 -2.916 -3.576 -4.546 -0.159 RESID 67 (L): 2.234 0.125 -0.763 -2.715 -2.284 0.640 RESID 68 (L): 1.161 -0.518 -3.196 -2.315 -1.500 -0.259 RESID 69 (A): -1.808 0.010 -2.529 -2.611 -2.427 -0.286 RESID 70 (E): -0.586 0.260 -1.168 -3.289 -2.360 0.072 RESID 71 (K): 0.489 -0.003 -4.070 -3.616 -2.926 0.154 RESID 72 (I): -3.341 -0.279 -2.208 -1.213 -3.152 -0.167 RESID 73 (Y): -1.726 0.403 -1.274 -3.958 -2.999 -0.367 RESID 74 (K): 0.832 -0.006 -1.959 -2.385 -2.125 0.177 RESID 75 (I): -1.193 0.121 -2.749 -1.597 -2.131 0.426 RESID 76 (Q): -0.333 0.046 -2.058 -2.284 -3.257 0.228 RESID 77 (K): 1.492 0.055 -2.512 -3.226 -2.774 0.426 RESID 78 (E): -1.040 0.049 -2.031 -2.923 -2.548 0.050 RESID 79 (L): 2.321 -0.006 -2.380 -3.528 -2.349 0.390 RESID 80 (E): -0.146 ----- -2.753 ----- ----- -0.129 RESID 81 (E): ----- 0.087 -2.859 -2.901 -2.511 ----- RESID 82 (K): ----- 0.066 -2.808 -3.026 -4.941 ----- RESID 83 (R): -2.206 0.035 -3.240 -2.646 -1.788 -0.054 RESID 84 (R): 0.624 0.102 -1.830 -3.081 -2.786 -0.127 RESID 85 (S): 2.639 0.068 -2.510 -3.072 -0.649 0.059 RESID 86 (R): 1.008 -0.078 -3.267 -2.689 -3.143 -0.192 DATA CS_STAT_INFO N RMS: 1.992 ppm Count: 80 Average Difference: 0.568 +/- 1.921 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 86 Average Difference: -0.037 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 2.657 ppm Count: 82 Average Difference: 2.556 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 2.903 ppm Count: 84 Average Difference: 2.785 +/- 0.825 ppm DATA CS_STAT_INFO CB RMS: 2.764 ppm Count: 81 Average Difference: 2.664 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.341 ppm Count: 80 Average Difference: 0.021 +/- 0.342 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 120.367 -0.783 RESID 2 (V): HA 4.209 4.209 4.389 -0.180 RESID 2 (V): C 173.265 173.265 176.521 -3.256 RESID 2 (V): CA 59.306 59.306 61.848 -2.542 RESID 2 (V): CB 30.293 30.293 32.497 -2.204 RESID 2 (V): H 8.548 8.548 8.019 0.529 RESID 3 (R): N 125.487 125.487 127.741 -2.254 RESID 3 (R): HA 4.426 4.426 4.558 -0.132 RESID 3 (R): C 173.364 173.364 175.446 -2.082 RESID 3 (R): CA 53.333 53.333 54.882 -1.549 RESID 3 (R): CB 28.043 28.043 28.283 -0.240 RESID 3 (R): H 8.544 8.544 8.669 -0.125 RESID 4 (K): N 122.802 122.802 123.233 -0.431 RESID 4 (K): HA 4.322 4.322 4.555 -0.233 RESID 4 (K): C 174.886 174.886 176.219 -1.333 RESID 4 (K): CA 51.775 51.775 55.249 -3.474 RESID 4 (K): CB 30.974 30.974 31.523 -0.549 RESID 4 (K): H 8.078 8.078 7.790 0.288 RESID 5 (G): N 112.276 112.276 111.645 0.631 RESID 5 (G): C 173.904 173.904 174.959 -1.055 RESID 5 (G): CA 44.723 44.723 45.650 -0.927 RESID 5 (G): H 8.757 8.757 8.832 -0.075 RESID 6 (W): N 118.654 118.654 119.801 -1.147 RESID 6 (W): HA 4.554 4.554 4.619 -0.065 RESID 6 (W): C 175.181 175.181 176.977 -1.796 RESID 6 (W): CA 55.224 55.224 56.517 -1.293 RESID 6 (W): CB 25.139 25.139 27.680 -2.541 RESID 6 (W): H 7.960 7.960 7.766 0.194 RESID 7 (H): N 119.803 119.803 117.109 2.694 RESID 7 (H): HA 3.553 3.553 4.267 -0.714 RESID 7 (H): C 174.217 174.217 176.142 -1.925 RESID 7 (H): CA 53.862 53.862 58.262 -4.400 RESID 7 (H): CB 27.385 27.385 28.949 -1.564 RESID 7 (H): H 6.987 6.987 7.204 -0.217 RESID 8 (E): N 116.366 116.366 118.002 -1.636 RESID 8 (E): HA 4.012 4.012 4.478 -0.466 RESID 8 (E): C 174.029 174.029 176.899 -2.870 RESID 8 (E): CA 55.341 55.341 57.210 -1.869 RESID 8 (E): CB 26.724 26.724 30.296 -3.572 RESID 8 (E): H 7.632 7.632 7.595 0.037 RESID 9 (H): N 113.514 113.514 117.075 -3.561 RESID 9 (H): HA 4.914 4.914 4.842 0.072 RESID 9 (H): C 171.776 171.776 173.873 -2.097 RESID 9 (H): CA 52.450 52.450 56.689 -4.239 RESID 9 (H): CB 28.127 28.127 31.621 -3.494 RESID 9 (H): H 7.566 7.566 8.140 -0.574 RESID 10 (V): N 120.591 120.591 120.495 0.096 RESID 10 (V): HA 4.578 4.578 4.529 0.049 RESID 10 (V): C 171.768 171.768 174.661 -2.893 RESID 10 (V): CA 59.230 59.230 60.790 -1.560 RESID 10 (V): CB 30.654 30.654 33.749 -3.095 RESID 10 (V): H 7.546 7.546 7.332 0.214 RESID 11 (T): N 115.204 115.204 122.956 -7.752 RESID 11 (T): HA 4.624 4.624 4.497 0.127 RESID 11 (T): C 172.750 172.750 175.494 -2.744 RESID 11 (T): CA 57.381 57.381 61.661 -4.280 RESID 11 (T): CB 68.391 68.391 70.206 -1.815 RESID 11 (T): H 7.565 7.565 8.444 -0.879 RESID 12 (Q): N 120.246 120.246 124.127 -3.881 RESID 12 (Q): HA 3.865 3.865 3.997 -0.132 RESID 12 (Q): C 175.328 175.328 177.364 -2.036 RESID 12 (Q): CA 56.052 56.052 60.288 -4.236 RESID 12 (Q): CB 25.333 25.333 28.363 -3.030 RESID 12 (Q): H 8.935 8.935 8.970 -0.035 RESID 13 (D): N 117.843 117.843 119.089 -1.246 RESID 13 (D): HA 4.379 4.379 4.499 -0.120 RESID 13 (D): C 175.696 175.696 178.551 -2.855 RESID 13 (D): CA 54.399 54.399 57.029 -2.630 RESID 13 (D): CB 37.521 37.521 40.196 -2.675 RESID 13 (D): H 8.422 8.422 8.794 -0.372 RESID 14 (L): N 122.835 122.835 121.303 1.532 RESID 14 (L): HA 4.315 4.315 4.210 0.105 RESID 14 (L): C 176.384 176.384 178.171 -1.787 RESID 14 (L): CA 55.413 55.413 58.098 -2.685 RESID 14 (L): CB 38.916 38.916 41.709 -2.793 RESID 14 (L): H 7.653 7.653 7.367 0.286 RESID 15 (R): N 118.184 118.184 118.630 -0.446 RESID 15 (R): HA 4.089 4.089 4.427 -0.338 RESID 15 (R): C 176.261 176.261 179.234 -2.973 RESID 15 (R): CA 57.573 57.573 59.191 -1.618 RESID 15 (R): CB 27.720 27.720 29.414 -1.694 RESID 15 (R): H 7.844 7.844 8.435 -0.591 RESID 16 (S): N 112.715 112.715 115.242 -2.527 RESID 16 (S): HA 4.140 4.140 4.280 -0.140 RESID 16 (S): C 174.640 174.640 176.738 -2.098 RESID 16 (S): CA 58.907 58.907 61.266 -2.359 RESID 16 (S): CB 60.023 60.023 63.179 -3.156 RESID 16 (S): H 8.439 8.439 8.355 0.084 RESID 17 (H): N 121.920 121.920 122.889 -0.969 RESID 17 (H): HA 4.536 4.536 4.503 0.033 RESID 17 (H): C 174.763 174.763 177.678 -2.915 RESID 17 (H): CA 56.575 56.575 60.087 -3.512 RESID 17 (H): CB 26.721 26.721 29.991 -3.270 RESID 17 (H): H 8.054 8.054 8.211 -0.157 RESID 18 (L): N 121.436 121.436 120.402 1.034 RESID 18 (L): HA 4.033 4.033 3.983 0.050 RESID 18 (L): C 176.457 176.457 178.448 -1.991 RESID 18 (L): CA 55.367 55.367 57.715 -2.348 RESID 18 (L): CB 37.763 37.763 40.992 -3.229 RESID 18 (L): H 8.293 8.293 8.444 -0.151 RESID 19 (V): N 119.696 119.696 119.782 -0.086 RESID 19 (V): HA 3.472 3.472 3.478 -0.006 RESID 19 (V): C 175.131 175.131 177.605 -2.474 RESID 19 (V): CA 64.947 64.947 67.228 -2.281 RESID 19 (V): CB 28.784 28.784 31.338 -2.554 RESID 19 (V): H 8.353 8.353 7.956 0.397 RESID 20 (H): N 116.899 116.899 119.645 -2.746 RESID 20 (H): HA 4.276 4.276 4.022 0.254 RESID 20 (H): C 174.567 174.567 177.367 -2.800 RESID 20 (H): CA 56.968 56.968 59.867 -2.900 RESID 20 (H): CB 26.581 26.581 29.809 -3.228 RESID 20 (H): H 7.902 7.902 8.101 -0.199 RESID 21 (K): N 119.225 119.225 119.127 0.098 RESID 21 (K): HA 3.989 3.989 4.052 -0.063 RESID 21 (K): C 176.580 176.580 179.048 -2.468 RESID 21 (K): CA 55.995 55.995 58.898 -2.903 RESID 21 (K): CB 29.017 29.017 32.020 -3.003 RESID 21 (K): H 8.118 8.118 7.921 0.197 RESID 22 (L): N 121.345 121.345 120.736 0.609 RESID 22 (L): HA 3.993 3.993 3.908 0.085 RESID 22 (L): C 175.377 175.377 178.873 -3.496 RESID 22 (L): CA 55.995 55.995 58.319 -2.324 RESID 22 (L): CB 39.665 39.665 41.590 -1.925 RESID 22 (L): H 8.089 8.089 8.036 0.053 RESID 23 (V): N 117.934 117.934 119.164 -1.230 RESID 23 (V): HA 3.472 3.472 3.631 -0.159 RESID 23 (V): C 174.960 174.960 178.106 -3.146 RESID 23 (V): CA 64.795 64.795 67.560 -2.765 RESID 23 (V): CB 28.782 28.782 31.640 -2.858 RESID 23 (V): H 8.064 8.064 7.970 0.094 RESID 24 (Q): N 116.195 116.195 118.415 -2.220 RESID 24 (Q): HA 4.006 4.006 4.045 -0.039 RESID 24 (Q): C 174.419 174.419 178.271 -3.852 RESID 24 (Q): CA 55.338 55.338 58.828 -3.490 RESID 24 (Q): CB 26.172 26.172 28.542 -2.370 RESID 24 (Q): H 8.031 8.031 7.969 0.062 RESID 25 (A): N 119.206 119.206 121.474 -2.268 RESID 25 (A): HA 4.168 4.168 4.172 -0.004 RESID 25 (A): C 175.549 175.549 179.534 -3.985 RESID 25 (A): CA 51.133 51.133 54.612 -3.479 RESID 25 (A): CB 16.264 16.264 18.736 -2.472 RESID 25 (A): H 7.604 7.604 8.018 -0.414 RESID 26 (I): N 114.074 114.074 117.649 -3.575 RESID 26 (I): HA 3.920 3.920 3.939 -0.019 RESID 26 (I): C 172.529 172.529 175.402 -2.873 RESID 26 (I): CA 60.102 60.102 63.052 -2.950 RESID 26 (I): CB 36.440 36.440 38.826 -2.386 RESID 26 (I): H 7.542 7.542 7.834 -0.292 RESID 27 (F): N 120.068 120.068 121.623 -1.555 RESID 27 (F): HA 4.934 4.934 4.981 -0.047 RESID 27 (F): CA 52.372 52.372 53.693 -1.321 RESID 27 (F): CB 37.499 37.499 40.247 -2.748 RESID 27 (F): H 8.164 8.164 8.297 -0.133 RESID 28 (P): HA 4.544 4.544 4.433 0.111 RESID 28 (P): C 174.518 174.518 176.394 -1.876 RESID 28 (P): CA 61.110 61.110 62.575 -1.465 RESID 28 (P): CB 29.111 29.111 29.726 -0.615 RESID 29 (T): N 114.499 114.499 118.700 -4.201 RESID 29 (T): HA 4.608 4.608 3.619 0.989 RESID 29 (T): CA 55.840 55.840 59.401 -3.561 RESID 29 (T): CB 67.211 67.211 69.830 -2.619 RESID 29 (T): H 7.930 7.930 7.630 0.300 RESID 30 (P): HA 4.364 4.364 4.560 -0.196 RESID 30 (P): C 173.437 173.437 175.826 -2.389 RESID 30 (P): CA 60.692 60.692 63.580 -2.888 RESID 30 (P): CB 29.114 29.114 32.230 -3.116 RESID 31 (D): N 120.184 120.184 118.375 1.809 RESID 31 (D): HA 4.949 4.949 4.876 0.073 RESID 31 (D): CA 48.694 48.694 52.246 -3.552 RESID 31 (D): CB 39.143 39.143 43.792 -4.649 RESID 31 (D): H 7.961 7.961 7.554 0.407 RESID 32 (P): HA 4.272 4.272 4.347 -0.075 RESID 32 (P): C 175.328 175.328 177.743 -2.415 RESID 32 (P): CA 61.901 61.901 64.857 -2.956 RESID 32 (P): CB 29.248 29.248 31.853 -2.605 RESID 33 (A): N 120.566 120.566 120.304 0.262 RESID 33 (A): HA 4.210 4.210 4.319 -0.109 RESID 33 (A): C 176.187 176.187 179.234 -3.047 RESID 33 (A): CA 50.893 50.893 53.866 -2.973 RESID 33 (A): CB 15.658 15.658 18.085 -2.427 RESID 33 (A): H 8.274 8.274 8.773 -0.499 RESID 34 (A): N 120.927 120.927 121.000 -0.073 RESID 34 (A): HA 4.304 4.304 4.363 -0.059 RESID 34 (A): C 175.598 175.598 178.725 -3.127 RESID 34 (A): CA 50.483 50.483 53.942 -3.459 RESID 34 (A): CB 16.254 16.254 18.841 -2.587 RESID 34 (A): H 7.789 7.789 7.913 -0.124 RESID 35 (L): N 117.437 117.437 118.429 -0.992 RESID 35 (L): HA 4.208 4.208 4.337 -0.129 RESID 35 (L): C 174.935 174.935 176.899 -1.964 RESID 35 (L): CA 53.227 53.227 55.697 -2.470 RESID 35 (L): CB 40.532 40.532 41.487 -0.955 RESID 35 (L): H 7.631 7.631 7.531 0.100 RESID 36 (K): N 118.675 118.675 116.563 2.112 RESID 36 (K): HA 4.323 4.323 4.520 -0.197 RESID 36 (K): C 173.609 173.609 176.100 -2.491 RESID 36 (K): CA 53.576 53.576 55.024 -1.448 RESID 36 (K): CB 29.871 29.871 33.115 -3.244 RESID 36 (K): H 7.809 7.809 7.449 0.360 RESID 37 (D): N 119.985 119.985 121.809 -1.824 RESID 37 (D): HA 4.609 4.609 4.612 -0.003 RESID 37 (D): C 174.198 174.198 177.213 -3.015 RESID 37 (D): CA 51.455 51.455 53.532 -2.077 RESID 37 (D): CB 39.301 39.301 43.180 -3.879 RESID 37 (D): H 7.844 7.844 7.538 0.306 RESID 38 (R): N 122.013 122.013 120.666 1.347 RESID 38 (R): HA 4.254 4.254 4.072 0.182 RESID 38 (R): C 174.665 174.665 178.097 -3.432 RESID 38 (R): CA 54.613 54.613 58.279 -3.667 RESID 38 (R): CB 27.679 27.679 29.715 -2.036 RESID 38 (R): H 8.467 8.467 8.536 -0.069 RESID 39 (R): N 119.444 119.444 119.952 -0.508 RESID 39 (R): HA 4.205 4.205 4.062 0.143 RESID 39 (R): C 175.721 175.721 177.753 -2.032 RESID 39 (R): CA 55.600 55.600 58.566 -2.966 RESID 39 (R): CB 26.961 26.961 30.068 -3.107 RESID 39 (R): H 8.532 8.532 8.402 0.130 RESID 40 (M): N 118.425 118.425 118.918 -0.493 RESID 40 (M): HA 4.450 4.450 4.045 0.405 RESID 40 (M): C 175.008 175.008 177.018 -2.010 RESID 40 (M): CA 53.438 53.438 57.477 -4.039 RESID 40 (M): CB 28.651 28.651 31.988 -3.337 RESID 40 (M): H 8.196 8.196 7.433 0.763 RESID 41 (E): N 119.303 119.303 117.972 1.331 RESID 41 (E): HA 4.011 4.011 3.889 0.122 RESID 41 (E): C 176.580 176.580 178.757 -2.177 RESID 41 (E): CA 57.107 57.107 59.452 -2.345 RESID 41 (E): CB 26.533 26.533 28.506 -1.972 RESID 41 (E): H 8.244 8.244 8.133 0.111 RESID 42 (N): N 117.737 117.737 118.849 -1.112 RESID 42 (N): HA 4.603 4.603 4.561 0.042 RESID 42 (N): C 174.812 174.812 177.446 -2.634 RESID 42 (N): CA 52.865 52.865 55.653 -2.788 RESID 42 (N): CB 35.088 35.088 38.452 -3.364 RESID 42 (N): H 8.258 8.258 7.477 0.781 RESID 43 (L): N 122.870 122.870 121.122 1.748 RESID 43 (L): HA 4.233 4.233 4.063 0.170 RESID 43 (L): C 175.745 175.745 179.077 -3.332 RESID 43 (L): CA 55.147 55.147 58.045 -2.898 RESID 43 (L): CB 38.933 38.933 41.846 -2.913 RESID 43 (L): H 7.905 7.905 7.885 0.020 RESID 44 (V): N 119.731 119.731 119.042 0.689 RESID 44 (V): HA 3.521 3.521 3.812 -0.291 RESID 44 (V): C 174.837 174.837 177.221 -2.384 RESID 44 (V): CA 64.133 64.133 64.710 -0.577 RESID 44 (V): CB 28.830 28.830 31.416 -2.586 RESID 44 (V): H 8.367 8.367 8.720 -0.353 RESID 45 (A): N 120.681 120.681 124.047 -3.366 RESID 45 (A): HA 4.085 4.085 4.012 0.073 RESID 45 (A): C 178.176 178.176 179.207 -1.031 RESID 45 (A): CA 52.667 52.667 55.376 -2.709 RESID 45 (A): CB 15.185 15.185 17.847 -2.662 RESID 45 (A): H 7.887 7.887 7.677 0.210 RESID 46 (Y): N 120.087 120.087 120.338 -0.251 RESID 46 (Y): HA 4.325 4.325 4.000 0.325 RESID 46 (Y): C 173.977 173.977 177.340 -3.363 RESID 46 (Y): CA 58.207 58.207 61.543 -3.336 RESID 46 (Y): CB 35.345 35.345 38.373 -3.028 RESID 46 (Y): H 7.948 7.948 8.462 -0.514 RESID 47 (A): N 122.205 122.205 121.134 1.071 RESID 47 (A): HA 3.768 3.768 3.796 -0.028 RESID 47 (A): C 176.261 176.261 179.602 -3.341 RESID 47 (A): CA 52.425 52.425 55.280 -2.855 RESID 47 (A): CB 17.550 17.550 18.201 -0.651 RESID 47 (A): H 8.554 8.554 8.422 0.132 RESID 48 (K): N 116.038 116.038 118.800 -2.762 RESID 48 (K): HA 4.057 4.057 3.967 0.090 RESID 48 (K): C 177.390 177.390 179.018 -1.628 RESID 48 (K): CA 56.600 56.600 59.887 -3.287 RESID 48 (K): CB 30.002 30.002 32.496 -2.494 RESID 48 (K): H 8.688 8.688 8.417 0.271 RESID 49 (K): N 123.286 123.286 119.569 3.717 RESID 49 (K): HA 4.109 4.109 4.050 0.059 RESID 49 (K): C 176.040 176.040 179.169 -3.129 RESID 49 (K): CA 56.413 56.413 59.306 -2.893 RESID 49 (K): CB 29.309 29.309 32.111 -2.802 RESID 49 (K): H 7.787 7.787 8.238 -0.451 RESID 50 (V): N 119.334 119.334 121.442 -2.108 RESID 50 (V): HA 3.763 3.763 3.526 0.237 RESID 50 (V): C 175.770 175.770 177.744 -1.974 RESID 50 (V): CA 63.103 63.103 66.790 -3.687 RESID 50 (V): CB 28.798 28.798 31.372 -2.574 RESID 50 (V): H 8.138 8.138 8.240 -0.102 RESID 51 (E): N 120.288 120.288 120.350 -0.062 RESID 51 (E): HA 3.912 3.912 4.068 -0.156 RESID 51 (E): C 175.942 175.942 179.342 -3.400 RESID 51 (E): CA 58.680 58.680 59.839 -1.159 RESID 51 (E): CB 26.016 26.016 29.326 -3.310 RESID 51 (E): H 8.525 8.525 8.626 -0.101 RESID 52 (G): N 106.799 106.799 107.042 -0.243 RESID 52 (G): C 173.904 173.904 176.166 -2.262 RESID 52 (G): CA 44.610 44.610 47.071 -2.461 RESID 52 (G): H 8.136 8.136 8.657 -0.521 RESID 53 (D): N 122.458 122.458 122.754 -0.296 RESID 53 (D): HA 4.610 4.610 4.413 0.197 RESID 53 (D): C 177.292 177.292 178.819 -1.527 RESID 53 (D): CA 54.276 54.276 57.436 -3.160 RESID 53 (D): CB 37.403 37.403 40.971 -3.568 RESID 53 (D): H 8.216 8.216 7.948 0.268 RESID 54 (M): N 120.917 120.917 118.544 2.373 RESID 54 (M): HA 4.448 4.448 4.274 0.174 RESID 54 (M): C 174.984 174.984 178.757 -3.773 RESID 54 (M): CA 55.931 55.931 58.283 -2.352 RESID 54 (M): CB 29.526 29.526 31.868 -2.342 RESID 54 (M): H 8.160 8.160 8.411 -0.251 RESID 55 (Y): N 121.289 121.289 121.592 -0.303 RESID 55 (Y): HA 4.372 4.372 4.125 0.247 RESID 55 (Y): C 175.205 175.205 177.935 -2.730 RESID 55 (Y): CA 59.261 59.261 62.366 -3.105 RESID 55 (Y): CB 36.197 36.197 38.467 -2.270 RESID 55 (Y): H 9.332 9.332 9.073 0.259 RESID 56 (E): N 114.558 114.558 116.236 -1.678 RESID 56 (E): HA 4.303 4.303 4.357 -0.054 RESID 56 (E): C 175.500 175.500 178.936 -3.436 RESID 56 (E): CA 55.307 55.307 57.794 -2.487 RESID 56 (E): CB 27.416 27.416 29.098 -1.682 RESID 56 (E): H 8.026 8.026 8.411 -0.385 RESID 57 (S): N 112.751 112.751 115.786 -3.035 RESID 57 (S): HA 4.438 4.438 4.466 -0.028 RESID 57 (S): C 172.701 172.701 174.155 -1.454 RESID 57 (S): CA 57.594 57.594 60.161 -2.567 RESID 57 (S): CB 61.623 61.623 64.100 -2.477 RESID 57 (S): H 8.012 8.012 7.956 0.056 RESID 58 (A): N 123.837 123.837 122.675 1.162 RESID 58 (A): HA 4.245 4.245 4.646 -0.401 RESID 58 (A): C 175.377 175.377 175.482 -0.105 RESID 58 (A): CA 50.053 50.053 50.649 -0.596 RESID 58 (A): CB 16.741 16.741 21.510 -4.769 RESID 58 (A): H 8.210 8.210 7.917 0.293 RESID 59 (N): N 117.387 117.387 116.688 0.699 RESID 59 (N): HA 5.111 5.111 5.032 0.079 RESID 59 (N): C 171.375 171.375 173.091 -1.716 RESID 59 (N): CA 50.683 50.683 52.583 -1.899 RESID 59 (N): CB 37.456 37.456 40.838 -3.382 RESID 59 (N): H 9.204 9.204 9.401 -0.197 RESID 60 (S): N 111.454 111.454 112.945 -1.491 RESID 60 (S): HA 3.777 3.777 3.555 0.222 RESID 60 (S): C 169.239 169.239 173.524 -4.285 RESID 60 (S): CA 53.783 53.783 56.409 -2.626 RESID 60 (S): CB 62.290 62.290 65.862 -3.572 RESID 60 (S): H 6.938 6.938 6.840 0.098 RESID 61 (R): N 121.891 121.891 123.765 -1.874 RESID 61 (R): HA 3.264 3.264 4.212 -0.948 RESID 61 (R): C 174.346 174.346 177.099 -2.753 RESID 61 (R): CA 56.196 56.196 59.078 -2.882 RESID 61 (R): CB 27.429 27.429 29.840 -2.411 RESID 61 (R): H 8.712 8.712 8.642 0.070 RESID 62 (D): N 116.930 116.930 118.569 -1.639 RESID 62 (D): HA 4.382 4.382 4.205 0.177 RESID 62 (D): C 176.040 176.040 178.369 -2.329 RESID 62 (D): CA 54.560 54.560 57.104 -2.544 RESID 62 (D): CB 37.727 37.727 39.629 -1.902 RESID 62 (D): H 8.158 8.158 8.663 -0.505 RESID 63 (E): N 121.169 121.169 120.960 0.209 RESID 63 (E): HA 4.020 4.020 4.008 0.012 RESID 63 (E): C 174.370 174.370 178.362 -3.992 RESID 63 (E): CA 56.967 56.967 59.309 -2.342 RESID 63 (E): H 7.812 7.812 8.132 -0.320 RESID 64 (Y): N 121.536 121.536 120.481 1.055 RESID 64 (Y): HA 4.010 4.010 4.162 -0.152 RESID 64 (Y): C 173.315 173.315 177.651 -4.336 RESID 64 (Y): CA 58.106 58.106 60.734 -2.628 RESID 64 (Y): CB 36.026 36.026 38.210 -2.184 RESID 64 (Y): H 7.380 7.380 8.278 -0.898 RESID 65 (Y): N 115.653 115.653 120.033 -4.380 RESID 65 (Y): HA 3.994 3.994 3.572 0.422 RESID 65 (Y): C 176.089 176.089 177.454 -1.365 RESID 65 (Y): CA 58.106 58.106 60.840 -2.734 RESID 65 (Y): CB 35.063 35.063 37.929 -2.866 RESID 65 (Y): H 8.125 8.125 8.594 -0.469 RESID 66 (H): N 117.920 117.920 119.528 -1.608 RESID 66 (H): HA 4.313 4.313 4.408 -0.095 RESID 66 (H): C 174.370 174.370 177.502 -3.132 RESID 66 (H): CA 56.954 56.954 60.490 -3.536 RESID 66 (H): CB 26.053 26.053 30.678 -4.625 RESID 66 (H): H 8.284 8.284 7.899 0.385 RESID 67 (L): N 120.715 120.715 118.533 2.182 RESID 67 (L): HA 4.012 4.012 4.109 -0.097 RESID 67 (L): C 178.004 178.004 178.681 -0.677 RESID 67 (L): CA 55.247 55.247 58.161 -2.914 RESID 67 (L): CB 39.051 39.051 41.412 -2.361 RESID 67 (L): H 9.048 9.048 8.455 0.593 RESID 68 (L): N 120.455 120.455 118.344 2.111 RESID 68 (L): HA 3.877 3.877 4.478 -0.601 RESID 68 (L): C 175.426 175.426 178.660 -3.234 RESID 68 (L): CA 55.107 55.107 57.144 -2.037 RESID 68 (L): CB 39.147 39.147 40.641 -1.494 RESID 68 (L): H 7.854 7.854 7.936 -0.083 RESID 69 (A): N 120.770 120.770 121.844 -1.074 RESID 69 (A): HA 3.897 3.897 3.875 0.022 RESID 69 (A): C 177.341 177.341 179.612 -2.271 RESID 69 (A): CA 52.600 52.600 55.032 -2.432 RESID 69 (A): CB 15.404 15.404 18.072 -2.668 RESID 69 (A): H 8.151 8.151 8.374 -0.223 RESID 70 (E): N 117.527 117.527 118.369 -0.842 RESID 70 (E): HA 4.067 4.067 3.880 0.187 RESID 70 (E): C 177.931 177.931 179.149 -1.218 RESID 70 (E): CA 56.405 56.405 58.940 -2.535 RESID 70 (E): CB 27.008 27.008 29.262 -2.254 RESID 70 (E): H 8.299 8.299 8.053 0.246 RESID 71 (K): N 119.753 119.753 120.112 -0.359 RESID 71 (K): HA 4.188 4.188 4.188 0.000 RESID 71 (K): C 174.960 174.960 179.002 -4.042 RESID 71 (K): CA 55.184 55.184 58.878 -3.694 RESID 71 (K): CB 28.987 28.987 31.832 -2.845 RESID 71 (K): H 7.921 7.921 7.806 0.115 RESID 72 (I): N 118.881 118.881 121.722 -2.841 RESID 72 (I): HA 3.511 3.511 3.802 -0.291 RESID 72 (I): C 174.518 174.518 176.582 -2.064 RESID 72 (I): CA 63.283 63.283 64.230 -0.947 RESID 72 (I): CB 35.069 35.069 38.218 -3.149 RESID 72 (I): H 8.239 8.239 8.202 0.037 RESID 73 (Y): N 118.976 118.976 120.687 -1.711 RESID 73 (Y): HA 4.308 4.308 3.890 0.418 RESID 73 (Y): C 175.672 175.672 176.874 -1.202 RESID 73 (Y): CA 58.207 58.207 61.926 -3.720 RESID 73 (Y): CB 35.287 35.287 38.116 -2.829 RESID 73 (Y): H 7.954 7.954 8.079 -0.125 RESID 74 (K): N 118.853 118.853 118.052 0.801 RESID 74 (K): HA 3.889 3.889 3.893 -0.004 RESID 74 (K): C 176.826 176.826 178.773 -1.947 RESID 74 (K): CA 57.000 57.000 59.425 -2.425 RESID 74 (K): CB 29.969 29.969 32.096 -2.127 RESID 74 (K): H 8.227 8.227 8.053 0.174 RESID 75 (I): N 120.671 120.671 121.730 -1.059 RESID 75 (I): HA 3.795 3.795 3.671 0.124 RESID 75 (I): C 175.131 175.131 177.961 -2.830 RESID 75 (I): CA 62.428 62.428 64.072 -1.644 RESID 75 (I): CB 35.443 35.443 37.563 -2.120 RESID 75 (I): H 8.361 8.361 7.841 0.520 RESID 76 (Q): N 118.685 118.685 119.028 -0.343 RESID 76 (Q): HA 3.996 3.996 3.930 0.066 RESID 76 (Q): C 176.580 176.580 178.544 -1.964 RESID 76 (Q): CA 56.813 56.813 59.221 -2.408 RESID 76 (Q): CB 25.469 25.469 28.684 -3.215 RESID 76 (Q): H 8.369 8.369 8.187 0.182 RESID 77 (K): N 119.639 119.639 118.222 1.417 RESID 77 (K): HA 4.028 4.028 3.965 0.063 RESID 77 (K): C 176.359 176.359 178.864 -2.505 RESID 77 (K): CA 55.760 55.760 59.014 -3.254 RESID 77 (K): CB 29.093 29.093 31.833 -2.740 RESID 77 (K): H 8.205 8.205 7.824 0.381 RESID 78 (E): N 120.496 120.496 121.243 -0.747 RESID 78 (E): HA 4.090 4.090 4.026 0.064 RESID 78 (E): C 176.678 176.678 178.737 -2.059 RESID 78 (E): CA 56.173 56.173 59.379 -3.206 RESID 78 (E): CB 26.691 26.691 29.325 -2.634 RESID 78 (E): H 8.102 8.102 7.929 0.173 RESID 79 (L): N 119.773 119.773 117.876 1.897 RESID 79 (L): HA 4.104 4.104 4.044 0.060 RESID 79 (L): C 176.850 176.850 179.050 -2.200 RESID 79 (L): CA 54.960 54.960 58.533 -3.573 RESID 79 (L): CB 38.857 38.857 41.084 -2.227 RESID 79 (L): H 8.258 8.258 7.903 0.355 RESID 80 (E): N 120.071 120.071 120.127 -0.056 RESID 80 (E): C 176.285 176.285 179.093 -2.808 RESID 80 (E): H 8.008 8.008 8.042 -0.034 RESID 81 (E): HA 4.107 4.107 4.031 0.076 RESID 81 (E): C 176.065 176.065 178.984 -2.919 RESID 81 (E): CA 56.373 56.373 59.255 -2.882 RESID 81 (E): CB 26.969 26.969 29.357 -2.388 RESID 82 (K): HA 4.174 4.174 4.094 0.080 RESID 82 (K): C 176.261 176.261 179.333 -3.072 RESID 82 (K): CA 55.453 55.453 58.341 -2.888 RESID 82 (K): CB 27.001 27.001 32.057 -5.056 RESID 83 (R): N 119.231 119.231 119.613 -0.382 RESID 83 (R): HA 4.180 4.180 4.208 -0.028 RESID 83 (R): C 175.033 175.033 177.958 -2.925 RESID 83 (R): CA 55.588 55.588 57.822 -2.234 RESID 83 (R): CB 27.996 27.996 30.080 -2.084 RESID 83 (R): H 7.992 7.992 7.852 0.140 RESID 84 (R): N 118.933 118.933 118.615 0.318 RESID 84 (R): HA 4.263 4.263 4.284 -0.021 RESID 84 (R): C 174.321 174.321 176.306 -1.985 RESID 84 (R): CA 54.578 54.578 58.030 -3.452 RESID 84 (R): CB 28.051 28.051 31.575 -3.523 RESID 84 (R): H 7.934 7.934 7.818 0.116 RESID 85 (S): N 115.135 115.135 111.232 3.903 RESID 85 (S): HA 4.444 4.444 4.553 -0.109 RESID 85 (S): C 171.547 171.547 173.191 -1.644 RESID 85 (S): CA 56.279 56.279 58.931 -2.652 RESID 85 (S): CB 60.910 60.910 63.974 -3.064 RESID 85 (S): H 7.992 7.992 8.170 -0.178 RESID 86 (R): N 122.081 122.081 122.558 -0.477 RESID 86 (R): HA 4.430 4.430 4.396 0.034 RESID 86 (R): C 172.480 172.480 175.719 -3.239 RESID 86 (R): CA 53.280 53.280 57.092 -3.812 RESID 86 (R): CB 27.876 27.876 30.813 -2.937 RESID 86 (R): H 7.945 7.945 8.600 -0.655 N HA C CA CB H RESID 3 (R): -2.254 -0.132 -2.082 -1.549 -0.240 -0.125 RESID 4 (K): -0.431 -0.233 -1.333 -3.474 -0.549 0.288 RESID 5 (G): 0.631 ----- -1.055 -0.927 ----- -0.075 RESID 6 (W): -1.147 -0.065 -1.796 -1.293 -2.541 0.194 RESID 7 (H): 2.694 -0.714 -1.925 -4.400 -1.564 -0.217 RESID 8 (E): -1.636 -0.466 -2.870 -1.869 -3.572 0.037 RESID 9 (H): -3.561 0.072 -2.097 -4.239 -3.494 -0.574 RESID 10 (V): 0.096 0.049 -2.893 -1.560 -3.095 0.214 RESID 11 (T): -7.752 0.127 -2.744 -4.280 -1.815 -0.879 RESID 12 (Q): -3.881 -0.132 -2.036 -4.236 -3.030 -0.035 RESID 13 (D): -1.246 -0.120 -2.855 -2.630 -2.675 -0.372 RESID 14 (L): 1.532 0.105 -1.787 -2.685 -2.793 0.286 RESID 15 (R): -0.446 -0.338 -2.973 -1.618 -1.694 -0.591 RESID 16 (S): -2.527 -0.140 -2.098 -2.359 -3.156 0.084 RESID 17 (H): -0.969 0.033 -2.915 -3.512 -3.270 -0.157 RESID 18 (L): 1.034 0.050 -1.991 -2.348 -3.229 -0.151 RESID 19 (V): -0.086 -0.006 -2.474 -2.281 -2.554 0.397 RESID 20 (H): -2.746 0.254 -2.800 -2.900 -3.228 -0.199 RESID 21 (K): 0.098 -0.063 -2.468 -2.903 -3.003 0.197 RESID 22 (L): 0.609 0.085 -3.496 -2.324 -1.925 0.053 RESID 23 (V): -1.230 -0.159 -3.146 -2.765 -2.858 0.094 RESID 24 (Q): -2.220 -0.039 -3.852 -3.490 -2.370 0.062 RESID 25 (A): -2.268 -0.004 -3.985 -3.479 -2.472 -0.414 RESID 26 (I): -3.575 -0.019 -2.873 -2.950 -2.386 -0.292 RESID 27 (F): -1.555 -0.047 ----- -1.321 -2.748 -0.133 RESID 28 (P): ----- 0.111 -1.876 -1.465 -0.615 ----- RESID 29 (T): -4.201 0.989 ----- -3.561 -2.619 0.300 RESID 30 (P): ----- -0.196 -2.389 -2.888 -3.116 ----- RESID 31 (D): 1.809 0.073 ----- -3.552 -4.649 0.407 RESID 32 (P): ----- -0.075 -2.415 -2.956 -2.605 ----- RESID 33 (A): 0.262 -0.109 -3.047 -2.973 -2.427 -0.499 RESID 34 (A): -0.073 -0.059 -3.127 -3.459 -2.587 -0.124 RESID 35 (L): -0.992 -0.129 -1.964 -2.470 -0.955 0.100 RESID 36 (K): 2.112 -0.197 -2.491 -1.448 -3.244 0.360 RESID 37 (D): -1.824 -0.003 -3.015 -2.077 -3.879 0.306 RESID 38 (R): 1.347 0.182 -3.432 -3.667 -2.036 -0.069 RESID 39 (R): -0.508 0.143 -2.032 -2.966 -3.107 0.130 RESID 40 (M): -0.493 0.405 -2.010 -4.039 -3.337 0.763 RESID 41 (E): 1.331 0.122 -2.177 -2.345 -1.972 0.111 RESID 42 (N): -1.112 0.042 -2.634 -2.788 -3.364 0.781 RESID 43 (L): 1.748 0.170 -3.332 -2.898 -2.913 0.020 RESID 44 (V): 0.689 -0.291 -2.384 -0.577 -2.586 -0.353 RESID 45 (A): -3.366 0.073 -1.031 -2.709 -2.662 0.210 RESID 46 (Y): -0.251 0.325 -3.363 -3.336 -3.028 -0.514 RESID 47 (A): 1.071 -0.028 -3.341 -2.855 -0.651 0.132 RESID 48 (K): -2.762 0.090 -1.628 -3.287 -2.494 0.271 RESID 49 (K): 3.717 0.059 -3.129 -2.893 -2.802 -0.451 RESID 50 (V): -2.108 0.237 -1.974 -3.687 -2.574 -0.102 RESID 51 (E): -0.062 -0.156 -3.400 -1.159 -3.310 -0.101 RESID 52 (G): -0.243 ----- -2.262 -2.461 ----- -0.521 RESID 53 (D): -0.296 0.197 -1.527 -3.160 -3.568 0.268 RESID 54 (M): 2.373 0.174 -3.773 -2.352 -2.342 -0.251 RESID 55 (Y): -0.303 0.247 -2.730 -3.105 -2.270 0.259 RESID 56 (E): -1.678 -0.054 -3.436 -2.487 -1.682 -0.385 RESID 57 (S): -3.035 -0.028 -1.454 -2.567 -2.477 0.056 RESID 58 (A): 1.162 -0.401 -0.105 -0.596 -4.769 0.293 RESID 59 (N): 0.699 0.079 -1.716 -1.899 -3.382 -0.197 RESID 60 (S): -1.491 0.222 -4.285 -2.626 -3.572 0.098 RESID 61 (R): -1.874 -0.948 -2.753 -2.882 -2.411 0.070 RESID 62 (D): -1.639 0.177 -2.329 -2.544 -1.902 -0.505 RESID 63 (E): 0.209 0.012 -3.992 -2.342 ----- -0.320 RESID 64 (Y): 1.055 -0.152 -4.336 -2.628 -2.184 -0.898 RESID 65 (Y): -4.380 0.422 -1.365 -2.734 -2.866 -0.469 RESID 66 (H): -1.608 -0.095 -3.132 -3.536 -4.625 0.385 RESID 67 (L): 2.182 -0.097 -0.677 -2.914 -2.361 0.593 RESID 68 (L): 2.111 -0.601 -3.234 -2.037 -1.494 -0.083 RESID 69 (A): -1.074 0.022 -2.271 -2.432 -2.668 -0.223 RESID 70 (E): -0.842 0.187 -1.218 -2.535 -2.254 0.246 RESID 71 (K): -0.359 0.000 -4.042 -3.694 -2.845 0.115 RESID 72 (I): -2.841 -0.291 -2.064 -0.947 -3.149 0.037 RESID 73 (Y): -1.711 0.418 -1.202 -3.720 -2.829 -0.125 RESID 74 (K): 0.801 -0.004 -1.947 -2.425 -2.127 0.174 RESID 75 (I): -1.059 0.124 -2.830 -1.644 -2.120 0.520 RESID 76 (Q): -0.343 0.066 -1.964 -2.408 -3.215 0.182 RESID 77 (K): 1.417 0.063 -2.505 -3.254 -2.740 0.381 RESID 78 (E): -0.747 0.064 -2.059 -3.206 -2.634 0.173 RESID 79 (L): 1.897 0.060 -2.200 -3.573 -2.227 0.355 RESID 80 (E): -0.056 ----- -2.808 ----- ----- -0.034 RESID 81 (E): ----- 0.076 -2.919 -2.882 -2.388 ----- RESID 82 (K): ----- 0.080 -3.072 -2.888 -5.056 ----- RESID 83 (R): -0.382 -0.028 -2.925 -2.234 -2.084 0.140 RESID 84 (R): 0.318 -0.021 -1.985 -3.452 -3.523 0.116 RESID 85 (S): 3.903 -0.109 -1.644 -2.652 -3.064 -0.178 RESID 86 (R): -0.477 0.034 -3.239 -3.812 -2.937 -0.655 DATA CS_STAT_INFO N RMS: 2.021 ppm Count: 80 Average Difference: 0.570 +/- 1.951 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 86 Average Difference: -0.006 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 2.647 ppm Count: 82 Average Difference: 2.512 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 2.825 ppm Count: 84 Average Difference: 2.698 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 2.799 ppm Count: 81 Average Difference: 2.664 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 80 Average Difference: 0.006 +/- 0.345 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 117.854 1.730 RESID 2 (V): HA 4.209 4.209 4.152 0.057 RESID 2 (V): C 173.265 173.265 175.553 -2.288 RESID 2 (V): CA 59.306 59.306 61.910 -2.604 RESID 2 (V): CB 30.293 30.293 30.750 -0.457 RESID 2 (V): H 8.548 8.548 8.314 0.234 RESID 3 (R): N 125.487 125.487 126.761 -1.274 RESID 3 (R): HA 4.426 4.426 4.471 -0.045 RESID 3 (R): C 173.364 173.364 175.084 -1.720 RESID 3 (R): CA 53.333 53.333 56.081 -2.748 RESID 3 (R): CB 28.043 28.043 30.727 -2.684 RESID 3 (R): H 8.544 8.544 8.265 0.279 RESID 4 (K): N 122.802 122.802 118.669 4.133 RESID 4 (K): HA 4.322 4.322 4.506 -0.184 RESID 4 (K): C 174.886 174.886 176.302 -1.416 RESID 4 (K): CA 51.775 51.775 55.403 -3.628 RESID 4 (K): CB 30.974 30.974 33.759 -2.785 RESID 4 (K): H 8.078 8.078 7.236 0.842 RESID 5 (G): N 112.276 112.276 111.614 0.662 RESID 5 (G): C 173.904 173.904 175.506 -1.602 RESID 5 (G): CA 44.723 44.723 45.921 -1.198 RESID 5 (G): H 8.757 8.757 9.110 -0.353 RESID 6 (W): N 118.654 118.654 120.883 -2.229 RESID 6 (W): HA 4.554 4.554 4.479 0.075 RESID 6 (W): C 175.181 175.181 176.495 -1.314 RESID 6 (W): CA 55.224 55.224 56.626 -1.402 RESID 6 (W): CB 25.139 25.139 27.517 -2.378 RESID 6 (W): H 7.960 7.960 8.008 -0.048 RESID 7 (H): N 119.803 119.803 116.747 3.056 RESID 7 (H): HA 3.553 3.553 4.125 -0.572 RESID 7 (H): C 174.217 174.217 176.266 -2.049 RESID 7 (H): CA 53.862 53.862 58.434 -4.572 RESID 7 (H): CB 27.385 27.385 29.113 -1.728 RESID 7 (H): H 6.987 6.987 7.229 -0.242 RESID 8 (E): N 116.366 116.366 116.395 -0.029 RESID 8 (E): HA 4.012 4.012 3.944 0.068 RESID 8 (E): C 174.029 174.029 177.211 -3.182 RESID 8 (E): CA 55.341 55.341 57.407 -2.066 RESID 8 (E): CB 26.724 26.724 29.505 -2.781 RESID 8 (E): H 7.632 7.632 7.476 0.156 RESID 9 (H): N 113.514 113.514 115.991 -2.477 RESID 9 (H): HA 4.914 4.914 4.583 0.331 RESID 9 (H): C 171.776 171.776 176.088 -4.312 RESID 9 (H): CA 52.450 52.450 57.464 -5.014 RESID 9 (H): CB 28.127 28.127 31.606 -3.479 RESID 9 (H): H 7.566 7.566 7.886 -0.320 RESID 10 (V): N 120.591 120.591 121.626 -1.035 RESID 10 (V): HA 4.578 4.578 4.219 0.359 RESID 10 (V): C 171.768 171.768 175.070 -3.302 RESID 10 (V): CA 59.230 59.230 61.660 -2.430 RESID 10 (V): CB 30.654 30.654 32.503 -1.849 RESID 10 (V): H 7.546 7.546 7.602 -0.056 RESID 11 (T): N 115.204 115.204 123.345 -8.141 RESID 11 (T): HA 4.624 4.624 4.418 0.206 RESID 11 (T): C 172.750 172.750 175.459 -2.709 RESID 11 (T): CA 57.381 57.381 62.010 -4.628 RESID 11 (T): CB 68.391 68.391 70.125 -1.734 RESID 11 (T): H 7.565 7.565 8.232 -0.667 RESID 12 (Q): N 120.246 120.246 124.154 -3.908 RESID 12 (Q): HA 3.865 3.865 3.945 -0.080 RESID 12 (Q): C 175.328 175.328 177.501 -2.173 RESID 12 (Q): CA 56.052 56.052 60.300 -4.247 RESID 12 (Q): CB 25.333 25.333 28.605 -3.272 RESID 12 (Q): H 8.935 8.935 8.875 0.060 RESID 13 (D): N 117.843 117.843 119.209 -1.366 RESID 13 (D): HA 4.379 4.379 4.425 -0.046 RESID 13 (D): C 175.696 175.696 178.409 -2.713 RESID 13 (D): CA 54.399 54.399 57.149 -2.750 RESID 13 (D): CB 37.521 37.521 40.558 -3.037 RESID 13 (D): H 8.422 8.422 8.703 -0.281 RESID 14 (L): N 122.835 122.835 120.653 2.182 RESID 14 (L): HA 4.315 4.315 4.132 0.183 RESID 14 (L): C 176.384 176.384 178.462 -2.078 RESID 14 (L): CA 55.413 55.413 57.823 -2.410 RESID 14 (L): CB 38.916 38.916 41.644 -2.728 RESID 14 (L): H 7.653 7.653 7.261 0.392 RESID 15 (R): N 118.184 118.184 118.552 -0.368 RESID 15 (R): HA 4.089 4.089 4.310 -0.221 RESID 15 (R): C 176.261 176.261 179.148 -2.887 RESID 15 (R): CA 57.573 57.573 59.252 -1.679 RESID 15 (R): CB 27.720 27.720 29.476 -1.756 RESID 15 (R): H 7.844 7.844 8.375 -0.531 RESID 16 (S): N 112.715 112.715 115.181 -2.466 RESID 16 (S): HA 4.140 4.140 4.328 -0.188 RESID 16 (S): C 174.640 174.640 176.573 -1.933 RESID 16 (S): CA 58.907 58.907 61.036 -2.129 RESID 16 (S): CB 60.023 60.023 63.100 -3.077 RESID 16 (S): H 8.439 8.439 8.547 -0.108 RESID 17 (H): N 121.920 121.920 123.253 -1.333 RESID 17 (H): HA 4.536 4.536 4.439 0.097 RESID 17 (H): C 174.763 174.763 177.666 -2.903 RESID 17 (H): CA 56.575 56.575 60.136 -3.561 RESID 17 (H): CB 26.721 26.721 29.864 -3.143 RESID 17 (H): H 8.054 8.054 8.030 0.024 RESID 18 (L): N 121.436 121.436 120.478 0.958 RESID 18 (L): HA 4.033 4.033 4.177 -0.144 RESID 18 (L): C 176.457 176.457 179.109 -2.652 RESID 18 (L): CA 55.367 55.367 57.876 -2.509 RESID 18 (L): CB 37.763 37.763 40.849 -3.086 RESID 18 (L): H 8.293 8.293 8.199 0.094 RESID 19 (V): N 119.696 119.696 119.820 -0.124 RESID 19 (V): HA 3.472 3.472 3.613 -0.141 RESID 19 (V): C 175.131 175.131 177.931 -2.800 RESID 19 (V): CA 64.947 64.947 66.956 -2.009 RESID 19 (V): CB 28.784 28.784 30.638 -1.854 RESID 19 (V): H 8.353 8.353 8.313 0.040 RESID 20 (H): N 116.899 116.899 120.059 -3.160 RESID 20 (H): HA 4.276 4.276 4.051 0.225 RESID 20 (H): C 174.567 174.567 177.585 -3.018 RESID 20 (H): CA 56.968 56.968 60.386 -3.418 RESID 20 (H): CB 26.581 26.581 29.862 -3.281 RESID 20 (H): H 7.902 7.902 8.436 -0.534 RESID 21 (K): N 119.225 119.225 118.910 0.315 RESID 21 (K): HA 3.989 3.989 3.862 0.127 RESID 21 (K): C 176.580 176.580 179.131 -2.551 RESID 21 (K): CA 55.995 55.995 59.377 -3.382 RESID 21 (K): CB 29.017 29.017 32.457 -3.440 RESID 21 (K): H 8.118 8.118 7.894 0.224 RESID 22 (L): N 121.345 121.345 120.991 0.354 RESID 22 (L): HA 3.993 3.993 3.950 0.043 RESID 22 (L): C 175.377 175.377 178.814 -3.437 RESID 22 (L): CA 55.995 55.995 58.316 -2.321 RESID 22 (L): CB 39.665 39.665 41.732 -2.067 RESID 22 (L): H 8.089 8.089 8.374 -0.285 RESID 23 (V): N 117.934 117.934 119.476 -1.542 RESID 23 (V): HA 3.472 3.472 3.637 -0.165 RESID 23 (V): C 174.960 174.960 178.063 -3.103 RESID 23 (V): CA 64.795 64.795 67.644 -2.849 RESID 23 (V): CB 28.782 28.782 31.752 -2.970 RESID 23 (V): H 8.064 8.064 8.245 -0.181 RESID 24 (Q): N 116.195 116.195 117.806 -1.611 RESID 24 (Q): HA 4.006 4.006 4.210 -0.204 RESID 24 (Q): C 174.419 174.419 178.074 -3.655 RESID 24 (Q): CA 55.338 55.338 58.319 -2.981 RESID 24 (Q): CB 26.172 26.172 28.768 -2.596 RESID 24 (Q): H 8.031 8.031 7.706 0.325 RESID 25 (A): N 119.206 119.206 122.093 -2.887 RESID 25 (A): HA 4.168 4.168 4.191 -0.023 RESID 25 (A): C 175.549 175.549 179.403 -3.854 RESID 25 (A): CA 51.133 51.133 54.655 -3.522 RESID 25 (A): CB 16.264 16.264 18.765 -2.501 RESID 25 (A): H 7.604 7.604 7.938 -0.334 RESID 26 (I): N 114.074 114.074 117.580 -3.506 RESID 26 (I): HA 3.920 3.920 3.948 -0.028 RESID 26 (I): C 172.529 172.529 175.500 -2.971 RESID 26 (I): CA 60.102 60.102 63.350 -3.248 RESID 26 (I): CB 36.440 36.440 38.915 -2.475 RESID 26 (I): H 7.542 7.542 8.191 -0.649 RESID 27 (F): N 120.068 120.068 119.706 0.362 RESID 27 (F): HA 4.934 4.934 4.940 -0.006 RESID 27 (F): CA 52.372 52.372 54.211 -1.839 RESID 27 (F): CB 37.499 37.499 40.095 -2.596 RESID 27 (F): H 8.164 8.164 8.242 -0.078 RESID 28 (P): HA 4.544 4.544 4.481 0.063 RESID 28 (P): C 174.518 174.518 176.719 -2.201 RESID 28 (P): CA 61.110 61.110 62.531 -1.421 RESID 28 (P): CB 29.111 29.111 29.801 -0.690 RESID 29 (T): N 114.499 114.499 119.902 -5.403 RESID 29 (T): HA 4.608 4.608 4.309 0.299 RESID 29 (T): CA 55.840 55.840 60.958 -5.118 RESID 29 (T): CB 67.211 67.211 69.887 -2.676 RESID 29 (T): H 7.930 7.930 7.794 0.136 RESID 30 (P): HA 4.364 4.364 4.494 -0.130 RESID 30 (P): C 173.437 173.437 176.193 -2.756 RESID 30 (P): CA 60.692 60.692 64.025 -3.333 RESID 30 (P): CB 29.114 29.114 32.349 -3.235 RESID 31 (D): N 120.184 120.184 117.014 3.170 RESID 31 (D): HA 4.949 4.949 4.986 -0.037 RESID 31 (D): CA 48.694 48.694 51.680 -2.986 RESID 31 (D): CB 39.143 39.143 43.264 -4.121 RESID 31 (D): H 7.961 7.961 7.677 0.284 RESID 32 (P): HA 4.272 4.272 4.267 0.005 RESID 32 (P): C 175.328 175.328 177.641 -2.313 RESID 32 (P): CA 61.901 61.901 64.765 -2.864 RESID 32 (P): CB 29.248 29.248 31.755 -2.507 RESID 33 (A): N 120.566 120.566 120.211 0.355 RESID 33 (A): HA 4.210 4.210 4.322 -0.112 RESID 33 (A): C 176.187 176.187 179.182 -2.995 RESID 33 (A): CA 50.893 50.893 53.681 -2.788 RESID 33 (A): CB 15.658 15.658 18.072 -2.414 RESID 33 (A): H 8.274 8.274 8.821 -0.547 RESID 34 (A): N 120.927 120.927 121.326 -0.399 RESID 34 (A): HA 4.304 4.304 4.267 0.037 RESID 34 (A): C 175.598 175.598 178.676 -3.078 RESID 34 (A): CA 50.483 50.483 54.022 -3.539 RESID 34 (A): CB 16.254 16.254 18.648 -2.394 RESID 34 (A): H 7.789 7.789 7.826 -0.037 RESID 35 (L): N 117.437 117.437 118.457 -1.020 RESID 35 (L): HA 4.208 4.208 4.269 -0.061 RESID 35 (L): C 174.935 174.935 176.835 -1.900 RESID 35 (L): CA 53.227 53.227 55.704 -2.477 RESID 35 (L): CB 40.532 40.532 41.329 -0.797 RESID 35 (L): H 7.631 7.631 7.452 0.179 RESID 36 (K): N 118.675 118.675 116.368 2.307 RESID 36 (K): HA 4.323 4.323 4.513 -0.190 RESID 36 (K): C 173.609 173.609 176.088 -2.479 RESID 36 (K): CA 53.576 53.576 55.000 -1.424 RESID 36 (K): CB 29.871 29.871 33.120 -3.249 RESID 36 (K): H 7.809 7.809 7.403 0.406 RESID 37 (D): N 119.985 119.985 121.980 -1.995 RESID 37 (D): HA 4.609 4.609 4.644 -0.035 RESID 37 (D): C 174.198 174.198 177.323 -3.125 RESID 37 (D): CA 51.455 51.455 53.148 -1.693 RESID 37 (D): CB 39.301 39.301 43.328 -4.027 RESID 37 (D): H 7.844 7.844 7.595 0.249 RESID 38 (R): N 122.013 122.013 121.345 0.668 RESID 38 (R): HA 4.254 4.254 4.021 0.233 RESID 38 (R): C 174.665 174.665 178.101 -3.436 RESID 38 (R): CA 54.613 54.613 58.631 -4.018 RESID 38 (R): CB 27.679 27.679 29.771 -2.092 RESID 38 (R): H 8.467 8.467 8.548 -0.081 RESID 39 (R): N 119.444 119.444 119.429 0.015 RESID 39 (R): HA 4.205 4.205 3.980 0.225 RESID 39 (R): C 175.721 175.721 177.825 -2.104 RESID 39 (R): CA 55.600 55.600 59.009 -3.409 RESID 39 (R): CB 26.961 26.961 29.964 -3.003 RESID 39 (R): H 8.532 8.532 8.824 -0.292 RESID 40 (M): N 118.425 118.425 118.218 0.207 RESID 40 (M): HA 4.450 4.450 4.113 0.337 RESID 40 (M): C 175.008 175.008 176.973 -1.965 RESID 40 (M): CA 53.438 53.438 57.720 -4.282 RESID 40 (M): CB 28.651 28.651 31.869 -3.218 RESID 40 (M): H 8.196 8.196 7.557 0.639 RESID 41 (E): N 119.303 119.303 118.623 0.680 RESID 41 (E): HA 4.011 4.011 3.943 0.068 RESID 41 (E): C 176.580 176.580 178.880 -2.300 RESID 41 (E): CA 57.107 57.107 59.380 -2.273 RESID 41 (E): CB 26.533 26.533 28.311 -1.778 RESID 41 (E): H 8.244 8.244 7.861 0.383 RESID 42 (N): N 117.737 117.737 118.798 -1.061 RESID 42 (N): HA 4.603 4.603 4.502 0.101 RESID 42 (N): C 174.812 174.812 177.607 -2.795 RESID 42 (N): CA 52.865 52.865 56.087 -3.222 RESID 42 (N): CB 35.088 35.088 38.577 -3.489 RESID 42 (N): H 8.258 8.258 7.513 0.745 RESID 43 (L): N 122.870 122.870 120.780 2.090 RESID 43 (L): HA 4.233 4.233 4.004 0.229 RESID 43 (L): C 175.745 175.745 179.030 -3.285 RESID 43 (L): CA 55.147 55.147 58.035 -2.888 RESID 43 (L): CB 38.933 38.933 41.752 -2.819 RESID 43 (L): H 7.905 7.905 8.073 -0.168 RESID 44 (V): N 119.731 119.731 119.212 0.519 RESID 44 (V): HA 3.521 3.521 3.818 -0.297 RESID 44 (V): C 174.837 174.837 177.353 -2.516 RESID 44 (V): CA 64.133 64.133 64.766 -0.633 RESID 44 (V): CB 28.830 28.830 31.426 -2.596 RESID 44 (V): H 8.367 8.367 8.647 -0.280 RESID 45 (A): N 120.681 120.681 123.811 -3.130 RESID 45 (A): HA 4.085 4.085 4.041 0.044 RESID 45 (A): C 178.176 178.176 179.277 -1.101 RESID 45 (A): CA 52.667 52.667 55.296 -2.629 RESID 45 (A): CB 15.185 15.185 17.950 -2.765 RESID 45 (A): H 7.887 7.887 7.948 -0.061 RESID 46 (Y): N 120.087 120.087 120.433 -0.346 RESID 46 (Y): HA 4.325 4.325 4.009 0.316 RESID 46 (Y): C 173.977 173.977 177.264 -3.287 RESID 46 (Y): CA 58.207 58.207 61.473 -3.266 RESID 46 (Y): CB 35.345 35.345 38.391 -3.046 RESID 46 (Y): H 7.948 7.948 8.493 -0.545 RESID 47 (A): N 122.205 122.205 121.649 0.556 RESID 47 (A): HA 3.768 3.768 3.740 0.028 RESID 47 (A): C 176.261 176.261 179.291 -3.030 RESID 47 (A): CA 52.425 52.425 55.511 -3.086 RESID 47 (A): CB 17.550 17.550 18.216 -0.666 RESID 47 (A): H 8.554 8.554 8.603 -0.049 RESID 48 (K): N 116.038 116.038 118.278 -2.240 RESID 48 (K): HA 4.057 4.057 3.975 0.082 RESID 48 (K): C 177.390 177.390 179.180 -1.790 RESID 48 (K): CA 56.600 56.600 59.851 -3.251 RESID 48 (K): CB 30.002 30.002 32.456 -2.454 RESID 48 (K): H 8.688 8.688 8.401 0.287 RESID 49 (K): N 123.286 123.286 119.162 4.124 RESID 49 (K): HA 4.109 4.109 4.057 0.052 RESID 49 (K): C 176.040 176.040 178.821 -2.781 RESID 49 (K): CA 56.413 56.413 59.409 -2.996 RESID 49 (K): CB 29.309 29.309 31.971 -2.662 RESID 49 (K): H 7.787 7.787 7.986 -0.199 RESID 50 (V): N 119.334 119.334 121.408 -2.074 RESID 50 (V): HA 3.763 3.763 3.615 0.148 RESID 50 (V): C 175.770 175.770 177.806 -2.036 RESID 50 (V): CA 63.103 63.103 66.336 -3.233 RESID 50 (V): CB 28.798 28.798 30.610 -1.812 RESID 50 (V): H 8.138 8.138 8.313 -0.175 RESID 51 (E): N 120.288 120.288 120.350 -0.062 RESID 51 (E): HA 3.912 3.912 4.097 -0.185 RESID 51 (E): C 175.942 175.942 179.180 -3.238 RESID 51 (E): CA 58.680 58.680 60.049 -1.369 RESID 51 (E): CB 26.016 26.016 29.363 -3.348 RESID 51 (E): H 8.525 8.525 8.645 -0.120 RESID 52 (G): N 106.799 106.799 107.197 -0.398 RESID 52 (G): C 173.904 173.904 176.080 -2.176 RESID 52 (G): CA 44.610 44.610 47.211 -2.601 RESID 52 (G): H 8.136 8.136 8.319 -0.183 RESID 53 (D): N 122.458 122.458 122.844 -0.386 RESID 53 (D): HA 4.610 4.610 4.404 0.206 RESID 53 (D): C 177.292 177.292 178.775 -1.483 RESID 53 (D): CA 54.276 54.276 57.577 -3.301 RESID 53 (D): CB 37.403 37.403 41.006 -3.603 RESID 53 (D): H 8.216 8.216 7.966 0.250 RESID 54 (M): N 120.917 120.917 117.631 3.286 RESID 54 (M): HA 4.448 4.448 4.329 0.119 RESID 54 (M): C 174.984 174.984 178.474 -3.490 RESID 54 (M): CA 55.931 55.931 59.068 -3.137 RESID 54 (M): CB 29.526 29.526 32.369 -2.843 RESID 54 (M): H 8.160 8.160 8.019 0.141 RESID 55 (Y): N 121.289 121.289 122.687 -1.398 RESID 55 (Y): HA 4.372 4.372 3.924 0.448 RESID 55 (Y): C 175.205 175.205 177.887 -2.682 RESID 55 (Y): CA 59.261 59.261 62.563 -3.302 RESID 55 (Y): CB 36.197 36.197 38.528 -2.331 RESID 55 (Y): H 9.332 9.332 8.881 0.451 RESID 56 (E): N 114.558 114.558 117.158 -2.600 RESID 56 (E): HA 4.303 4.303 4.183 0.120 RESID 56 (E): C 175.500 175.500 179.510 -4.010 RESID 56 (E): CA 55.307 55.307 58.690 -3.382 RESID 56 (E): CB 27.416 27.416 29.045 -1.629 RESID 56 (E): H 8.026 8.026 8.771 -0.745 RESID 57 (S): N 112.751 112.751 116.320 -3.569 RESID 57 (S): HA 4.438 4.438 4.369 0.069 RESID 57 (S): C 172.701 172.701 174.528 -1.827 RESID 57 (S): CA 57.594 57.594 60.794 -3.200 RESID 57 (S): CB 61.623 61.623 63.677 -2.054 RESID 57 (S): H 8.012 8.012 8.002 0.010 RESID 58 (A): N 123.837 123.837 122.933 0.904 RESID 58 (A): HA 4.245 4.245 4.560 -0.315 RESID 58 (A): C 175.377 175.377 175.847 -0.470 RESID 58 (A): CA 50.053 50.053 51.002 -0.949 RESID 58 (A): CB 16.741 16.741 20.194 -3.453 RESID 58 (A): H 8.210 8.210 7.935 0.275 RESID 59 (N): N 117.387 117.387 114.505 2.882 RESID 59 (N): HA 5.111 5.111 4.939 0.172 RESID 59 (N): C 171.375 171.375 173.376 -2.001 RESID 59 (N): CA 50.683 50.683 52.337 -1.654 RESID 59 (N): CB 37.456 37.456 39.541 -2.086 RESID 59 (N): H 9.204 9.204 8.519 0.685 RESID 60 (S): N 111.454 111.454 113.129 -1.675 RESID 60 (S): HA 3.777 3.777 3.696 0.081 RESID 60 (S): C 169.239 169.239 173.639 -4.400 RESID 60 (S): CA 53.783 53.783 56.370 -2.587 RESID 60 (S): CB 62.290 62.290 66.461 -4.171 RESID 60 (S): H 6.938 6.938 6.806 0.132 RESID 61 (R): N 121.891 121.891 123.115 -1.224 RESID 61 (R): HA 3.264 3.264 4.138 -0.874 RESID 61 (R): C 174.346 174.346 177.123 -2.777 RESID 61 (R): CA 56.196 56.196 59.139 -2.943 RESID 61 (R): CB 27.429 27.429 29.688 -2.259 RESID 61 (R): H 8.712 8.712 8.562 0.150 RESID 62 (D): N 116.930 116.930 118.641 -1.711 RESID 62 (D): HA 4.382 4.382 4.668 -0.286 RESID 62 (D): C 176.040 176.040 178.536 -2.496 RESID 62 (D): CA 54.560 54.560 57.353 -2.793 RESID 62 (D): CB 37.727 37.727 39.849 -2.122 RESID 62 (D): H 8.158 8.158 8.613 -0.455 RESID 63 (E): N 121.169 121.169 121.328 -0.159 RESID 63 (E): HA 4.020 4.020 4.054 -0.034 RESID 63 (E): C 174.370 174.370 178.168 -3.798 RESID 63 (E): CA 56.967 56.967 59.287 -2.320 RESID 63 (E): H 7.812 7.812 8.388 -0.576 RESID 64 (Y): N 121.536 121.536 120.785 0.751 RESID 64 (Y): HA 4.010 4.010 4.167 -0.157 RESID 64 (Y): C 173.315 173.315 177.715 -4.400 RESID 64 (Y): CA 58.106 58.106 61.007 -2.901 RESID 64 (Y): CB 36.026 36.026 38.278 -2.252 RESID 64 (Y): H 7.380 7.380 8.253 -0.873 RESID 65 (Y): N 115.653 115.653 120.120 -4.467 RESID 65 (Y): HA 3.994 3.994 3.530 0.464 RESID 65 (Y): C 176.089 176.089 177.610 -1.521 RESID 65 (Y): CA 58.106 58.106 60.558 -2.452 RESID 65 (Y): CB 35.063 35.063 37.717 -2.654 RESID 65 (Y): H 8.125 8.125 8.633 -0.508 RESID 66 (H): N 117.920 117.920 117.599 0.321 RESID 66 (H): HA 4.313 4.313 3.981 0.332 RESID 66 (H): C 174.370 174.370 177.531 -3.161 RESID 66 (H): CA 56.954 56.954 60.805 -3.851 RESID 66 (H): CB 26.053 26.053 29.902 -3.849 RESID 66 (H): H 8.284 8.284 7.853 0.431 RESID 67 (L): N 120.715 120.715 119.634 1.081 RESID 67 (L): HA 4.012 4.012 4.148 -0.136 RESID 67 (L): C 178.004 178.004 178.514 -0.510 RESID 67 (L): CA 55.247 55.247 57.925 -2.678 RESID 67 (L): CB 39.051 39.051 40.718 -1.667 RESID 67 (L): H 9.048 9.048 8.663 0.385 RESID 68 (L): N 120.455 120.455 119.243 1.212 RESID 68 (L): HA 3.877 3.877 4.491 -0.614 RESID 68 (L): C 175.426 175.426 178.657 -3.231 RESID 68 (L): CA 55.107 55.107 57.303 -2.196 RESID 68 (L): CB 39.147 39.147 40.693 -1.546 RESID 68 (L): H 7.854 7.854 8.147 -0.293 RESID 69 (A): N 120.770 120.770 122.772 -2.002 RESID 69 (A): HA 3.897 3.897 3.868 0.029 RESID 69 (A): C 177.341 177.341 179.749 -2.408 RESID 69 (A): CA 52.600 52.600 55.306 -2.706 RESID 69 (A): CB 15.404 15.404 17.637 -2.233 RESID 69 (A): H 8.151 8.151 8.318 -0.167 RESID 70 (E): N 117.527 117.527 118.155 -0.628 RESID 70 (E): HA 4.067 4.067 3.865 0.202 RESID 70 (E): C 177.931 177.931 179.162 -1.231 RESID 70 (E): CA 56.405 56.405 59.236 -2.832 RESID 70 (E): CB 27.008 27.008 29.243 -2.235 RESID 70 (E): H 8.299 8.299 8.073 0.226 RESID 71 (K): N 119.753 119.753 120.505 -0.752 RESID 71 (K): HA 4.188 4.188 4.159 0.029 RESID 71 (K): C 174.960 174.960 179.030 -4.070 RESID 71 (K): CA 55.184 55.184 58.858 -3.674 RESID 71 (K): CB 28.987 28.987 31.934 -2.947 RESID 71 (K): H 7.921 7.921 7.735 0.186 RESID 72 (I): N 118.881 118.881 120.824 -1.943 RESID 72 (I): HA 3.511 3.511 3.777 -0.266 RESID 72 (I): C 174.518 174.518 176.827 -2.309 RESID 72 (I): CA 63.283 63.283 64.399 -1.116 RESID 72 (I): CB 35.069 35.069 38.113 -3.044 RESID 72 (I): H 8.239 8.239 8.364 -0.125 RESID 73 (Y): N 118.976 118.976 120.844 -1.868 RESID 73 (Y): HA 4.308 4.308 3.912 0.396 RESID 73 (Y): C 175.672 175.672 176.897 -1.225 RESID 73 (Y): CA 58.207 58.207 62.204 -3.997 RESID 73 (Y): CB 35.287 35.287 38.286 -2.999 RESID 73 (Y): H 7.954 7.954 8.454 -0.500 RESID 74 (K): N 118.853 118.853 118.383 0.470 RESID 74 (K): HA 3.889 3.889 3.893 -0.004 RESID 74 (K): C 176.826 176.826 178.767 -1.941 RESID 74 (K): CA 57.000 57.000 59.565 -2.565 RESID 74 (K): CB 29.969 29.969 32.048 -2.079 RESID 74 (K): H 8.227 8.227 8.176 0.051 RESID 75 (I): N 120.671 120.671 121.482 -0.811 RESID 75 (I): HA 3.795 3.795 3.680 0.115 RESID 75 (I): C 175.131 175.131 178.026 -2.895 RESID 75 (I): CA 62.428 62.428 64.069 -1.641 RESID 75 (I): CB 35.443 35.443 37.532 -2.089 RESID 75 (I): H 8.361 8.361 7.870 0.491 RESID 76 (Q): N 118.685 118.685 119.043 -0.358 RESID 76 (Q): HA 3.996 3.996 3.936 0.060 RESID 76 (Q): C 176.580 176.580 178.537 -1.957 RESID 76 (Q): CA 56.813 56.813 59.219 -2.406 RESID 76 (Q): CB 25.469 25.469 28.722 -3.253 RESID 76 (Q): H 8.369 8.369 8.024 0.345 RESID 77 (K): N 119.639 119.639 118.104 1.535 RESID 77 (K): HA 4.028 4.028 3.959 0.069 RESID 77 (K): C 176.359 176.359 178.935 -2.576 RESID 77 (K): CA 55.760 55.760 59.019 -3.259 RESID 77 (K): CB 29.093 29.093 31.864 -2.771 RESID 77 (K): H 8.205 8.205 7.792 0.413 RESID 78 (E): N 120.496 120.496 121.334 -0.838 RESID 78 (E): HA 4.090 4.090 4.047 0.043 RESID 78 (E): C 176.678 176.678 178.647 -1.969 RESID 78 (E): CA 56.173 56.173 59.048 -2.875 RESID 78 (E): CB 26.691 26.691 29.296 -2.605 RESID 78 (E): H 8.102 8.102 7.993 0.109 RESID 79 (L): N 119.773 119.773 117.710 2.063 RESID 79 (L): HA 4.104 4.104 4.058 0.046 RESID 79 (L): C 176.850 176.850 178.954 -2.104 RESID 79 (L): CA 54.960 54.960 58.306 -3.346 RESID 79 (L): CB 38.857 38.857 41.144 -2.287 RESID 79 (L): H 8.258 8.258 7.965 0.293 RESID 80 (E): N 120.071 120.071 119.846 0.225 RESID 80 (E): C 176.285 176.285 178.914 -2.629 RESID 80 (E): H 8.008 8.008 8.247 -0.239 RESID 81 (E): HA 4.107 4.107 4.029 0.078 RESID 81 (E): C 176.065 176.065 178.949 -2.884 RESID 81 (E): CA 56.373 56.373 58.989 -2.616 RESID 81 (E): CB 26.969 26.969 29.607 -2.638 RESID 82 (K): HA 4.174 4.174 4.099 0.075 RESID 82 (K): C 176.261 176.261 179.108 -2.847 RESID 82 (K): CA 55.453 55.453 58.335 -2.882 RESID 82 (K): CB 27.001 27.001 31.994 -4.993 RESID 83 (R): N 119.231 119.231 119.901 -0.670 RESID 83 (R): HA 4.180 4.180 4.142 0.038 RESID 83 (R): C 175.033 175.033 177.831 -2.798 RESID 83 (R): CA 55.588 55.588 57.781 -2.193 RESID 83 (R): CB 27.996 27.996 29.988 -1.992 RESID 83 (R): H 7.992 7.992 7.946 0.046 RESID 84 (R): N 118.933 118.933 118.609 0.324 RESID 84 (R): HA 4.263 4.263 4.218 0.045 RESID 84 (R): C 174.321 174.321 176.649 -2.328 RESID 84 (R): CA 54.578 54.578 58.014 -3.436 RESID 84 (R): CB 28.051 28.051 31.468 -3.417 RESID 84 (R): H 7.934 7.934 7.846 0.088 RESID 85 (S): N 115.135 115.135 110.782 4.353 RESID 85 (S): HA 4.444 4.444 4.483 -0.039 RESID 85 (S): C 171.547 171.547 172.756 -1.209 RESID 85 (S): CA 56.279 56.279 58.607 -2.328 RESID 85 (S): CB 60.910 60.910 63.404 -2.494 RESID 85 (S): H 7.992 7.992 7.891 0.101 RESID 86 (R): N 122.081 122.081 122.781 -0.700 RESID 86 (R): HA 4.430 4.430 4.539 -0.109 RESID 86 (R): C 172.480 172.480 175.221 -2.741 RESID 86 (R): CA 53.280 53.280 56.363 -3.083 RESID 86 (R): CB 27.876 27.876 30.880 -3.004 RESID 86 (R): H 7.945 7.945 8.680 -0.735 N HA C CA CB H RESID 3 (R): -1.274 -0.045 -1.720 -2.748 -2.684 0.279 RESID 4 (K): 4.133 -0.184 -1.416 -3.628 -2.785 0.842 RESID 5 (G): 0.662 ----- -1.602 -1.198 ----- -0.353 RESID 6 (W): -2.229 0.075 -1.314 -1.402 -2.378 -0.048 RESID 7 (H): 3.056 -0.572 -2.049 -4.572 -1.728 -0.242 RESID 8 (E): -0.029 0.068 -3.182 -2.066 -2.781 0.156 RESID 9 (H): -2.477 0.331 -4.312 -5.014 -3.479 -0.320 RESID 10 (V): -1.035 0.359 -3.302 -2.430 -1.849 -0.056 RESID 11 (T): -8.141 0.206 -2.709 -4.628 -1.734 -0.667 RESID 12 (Q): -3.908 -0.080 -2.173 -4.247 -3.272 0.060 RESID 13 (D): -1.366 -0.046 -2.713 -2.750 -3.037 -0.281 RESID 14 (L): 2.182 0.183 -2.078 -2.410 -2.728 0.392 RESID 15 (R): -0.368 -0.221 -2.887 -1.679 -1.756 -0.531 RESID 16 (S): -2.466 -0.188 -1.933 -2.129 -3.077 -0.108 RESID 17 (H): -1.333 0.097 -2.903 -3.561 -3.143 0.024 RESID 18 (L): 0.958 -0.144 -2.652 -2.509 -3.086 0.094 RESID 19 (V): -0.124 -0.141 -2.800 -2.009 -1.854 0.040 RESID 20 (H): -3.160 0.225 -3.018 -3.418 -3.281 -0.534 RESID 21 (K): 0.315 0.127 -2.551 -3.382 -3.440 0.224 RESID 22 (L): 0.354 0.043 -3.437 -2.321 -2.067 -0.285 RESID 23 (V): -1.542 -0.165 -3.103 -2.849 -2.970 -0.181 RESID 24 (Q): -1.611 -0.204 -3.655 -2.981 -2.596 0.325 RESID 25 (A): -2.887 -0.023 -3.854 -3.522 -2.501 -0.334 RESID 26 (I): -3.506 -0.028 -2.971 -3.248 -2.475 -0.649 RESID 27 (F): 0.362 -0.006 ----- -1.839 -2.596 -0.078 RESID 28 (P): ----- 0.063 -2.201 -1.421 -0.690 ----- RESID 29 (T): -5.403 0.299 ----- -5.118 -2.676 0.136 RESID 30 (P): ----- -0.130 -2.756 -3.333 -3.235 ----- RESID 31 (D): 3.170 -0.037 ----- -2.986 -4.121 0.284 RESID 32 (P): ----- 0.005 -2.313 -2.864 -2.507 ----- RESID 33 (A): 0.355 -0.112 -2.995 -2.788 -2.414 -0.547 RESID 34 (A): -0.399 0.037 -3.078 -3.539 -2.394 -0.037 RESID 35 (L): -1.020 -0.061 -1.900 -2.477 -0.797 0.179 RESID 36 (K): 2.307 -0.190 -2.479 -1.424 -3.249 0.406 RESID 37 (D): -1.995 -0.035 -3.125 -1.693 -4.027 0.249 RESID 38 (R): 0.668 0.233 -3.436 -4.018 -2.092 -0.081 RESID 39 (R): 0.015 0.225 -2.104 -3.409 -3.003 -0.292 RESID 40 (M): 0.207 0.337 -1.965 -4.282 -3.218 0.639 RESID 41 (E): 0.680 0.068 -2.300 -2.273 -1.778 0.383 RESID 42 (N): -1.061 0.101 -2.795 -3.222 -3.489 0.745 RESID 43 (L): 2.090 0.229 -3.285 -2.888 -2.819 -0.168 RESID 44 (V): 0.519 -0.297 -2.516 -0.633 -2.596 -0.280 RESID 45 (A): -3.130 0.044 -1.101 -2.629 -2.765 -0.061 RESID 46 (Y): -0.346 0.316 -3.287 -3.266 -3.046 -0.545 RESID 47 (A): 0.556 0.028 -3.030 -3.086 -0.666 -0.049 RESID 48 (K): -2.240 0.082 -1.790 -3.251 -2.454 0.287 RESID 49 (K): 4.124 0.052 -2.781 -2.996 -2.662 -0.199 RESID 50 (V): -2.074 0.148 -2.036 -3.233 -1.812 -0.175 RESID 51 (E): -0.062 -0.185 -3.238 -1.369 -3.348 -0.120 RESID 52 (G): -0.398 ----- -2.176 -2.601 ----- -0.183 RESID 53 (D): -0.386 0.206 -1.483 -3.301 -3.603 0.250 RESID 54 (M): 3.286 0.119 -3.490 -3.137 -2.843 0.141 RESID 55 (Y): -1.398 0.448 -2.682 -3.302 -2.331 0.451 RESID 56 (E): -2.600 0.120 -4.010 -3.382 -1.629 -0.745 RESID 57 (S): -3.569 0.069 -1.827 -3.200 -2.054 0.010 RESID 58 (A): 0.904 -0.315 -0.470 -0.949 -3.453 0.275 RESID 59 (N): 2.882 0.172 -2.001 -1.654 -2.086 0.685 RESID 60 (S): -1.675 0.081 -4.400 -2.587 -4.171 0.132 RESID 61 (R): -1.224 -0.874 -2.777 -2.943 -2.259 0.150 RESID 62 (D): -1.711 -0.286 -2.496 -2.793 -2.122 -0.455 RESID 63 (E): -0.159 -0.034 -3.798 -2.320 ----- -0.576 RESID 64 (Y): 0.751 -0.157 -4.400 -2.901 -2.252 -0.873 RESID 65 (Y): -4.467 0.464 -1.521 -2.452 -2.654 -0.508 RESID 66 (H): 0.321 0.332 -3.161 -3.851 -3.849 0.431 RESID 67 (L): 1.081 -0.136 -0.510 -2.678 -1.667 0.385 RESID 68 (L): 1.212 -0.614 -3.231 -2.196 -1.546 -0.293 RESID 69 (A): -2.002 0.029 -2.408 -2.706 -2.233 -0.167 RESID 70 (E): -0.628 0.202 -1.231 -2.832 -2.235 0.226 RESID 71 (K): -0.752 0.029 -4.070 -3.674 -2.947 0.186 RESID 72 (I): -1.943 -0.266 -2.309 -1.116 -3.044 -0.125 RESID 73 (Y): -1.868 0.396 -1.225 -3.997 -2.999 -0.500 RESID 74 (K): 0.470 -0.004 -1.941 -2.565 -2.079 0.051 RESID 75 (I): -0.811 0.115 -2.895 -1.641 -2.089 0.491 RESID 76 (Q): -0.358 0.060 -1.957 -2.406 -3.253 0.345 RESID 77 (K): 1.535 0.069 -2.576 -3.259 -2.771 0.413 RESID 78 (E): -0.838 0.043 -1.969 -2.875 -2.605 0.109 RESID 79 (L): 2.063 0.046 -2.104 -3.346 -2.287 0.293 RESID 80 (E): 0.225 ----- -2.629 ----- ----- -0.239 RESID 81 (E): ----- 0.078 -2.884 -2.616 -2.638 ----- RESID 82 (K): ----- 0.075 -2.847 -2.882 -4.993 ----- RESID 83 (R): -0.670 0.038 -2.798 -2.193 -1.992 0.046 RESID 84 (R): 0.324 0.045 -2.328 -3.436 -3.417 0.088 RESID 85 (S): 4.353 -0.039 -1.209 -2.328 -2.494 0.101 RESID 86 (R): -0.700 -0.109 -2.741 -3.083 -3.004 -0.735 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 80 Average Difference: 0.444 +/- 2.155 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 86 Average Difference: -0.016 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 2.686 ppm Count: 82 Average Difference: 2.557 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 2.949 ppm Count: 84 Average Difference: 2.816 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 2.724 ppm Count: 81 Average Difference: 2.608 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 80 Average Difference: 0.017 +/- 0.368 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 123.206 -3.622 RESID 2 (V): HA 4.209 4.209 4.316 -0.107 RESID 2 (V): C 173.265 173.265 175.439 -2.174 RESID 2 (V): CA 59.306 59.306 62.034 -2.728 RESID 2 (V): CB 30.293 30.293 31.562 -1.269 RESID 2 (V): H 8.548 8.548 8.502 0.046 RESID 3 (R): N 125.487 125.487 126.790 -1.303 RESID 3 (R): HA 4.426 4.426 4.393 0.033 RESID 3 (R): C 173.364 173.364 175.036 -1.672 RESID 3 (R): CA 53.333 53.333 54.214 -0.881 RESID 3 (R): CB 28.043 28.043 30.572 -2.529 RESID 3 (R): H 8.544 8.544 8.223 0.321 RESID 4 (K): N 122.802 122.802 124.547 -1.745 RESID 4 (K): HA 4.322 4.322 4.329 -0.007 RESID 4 (K): C 174.886 174.886 177.076 -2.190 RESID 4 (K): CA 51.775 51.775 54.686 -2.911 RESID 4 (K): CB 30.974 30.974 34.200 -3.226 RESID 4 (K): H 8.078 8.078 7.904 0.174 RESID 5 (G): N 112.276 112.276 111.274 1.002 RESID 5 (G): C 173.904 173.904 175.602 -1.698 RESID 5 (G): CA 44.723 44.723 46.899 -2.176 RESID 5 (G): H 8.757 8.757 8.725 0.032 RESID 6 (W): N 118.654 118.654 120.695 -2.041 RESID 6 (W): HA 4.554 4.554 4.714 -0.160 RESID 6 (W): C 175.181 175.181 177.706 -2.525 RESID 6 (W): CA 55.224 55.224 56.705 -1.481 RESID 6 (W): CB 25.139 25.139 27.703 -2.564 RESID 6 (W): H 7.960 7.960 7.984 -0.024 RESID 7 (H): N 119.803 119.803 118.239 1.564 RESID 7 (H): HA 3.553 3.553 4.122 -0.569 RESID 7 (H): C 174.217 174.217 175.951 -1.734 RESID 7 (H): CA 53.862 53.862 57.993 -4.131 RESID 7 (H): CB 27.385 27.385 28.771 -1.387 RESID 7 (H): H 6.987 6.987 7.726 -0.739 RESID 8 (E): N 116.366 116.366 117.118 -0.752 RESID 8 (E): HA 4.012 4.012 4.246 -0.234 RESID 8 (E): C 174.029 174.029 177.124 -3.095 RESID 8 (E): CA 55.341 55.341 56.901 -1.560 RESID 8 (E): CB 26.724 26.724 29.639 -2.915 RESID 8 (E): H 7.632 7.632 7.714 -0.082 RESID 9 (H): N 113.514 113.514 117.442 -3.928 RESID 9 (H): HA 4.914 4.914 4.780 0.134 RESID 9 (H): C 171.776 171.776 174.287 -2.511 RESID 9 (H): CA 52.450 52.450 56.660 -4.210 RESID 9 (H): CB 28.127 28.127 31.014 -2.887 RESID 9 (H): H 7.566 7.566 8.311 -0.745 RESID 10 (V): N 120.591 120.591 120.703 -0.112 RESID 10 (V): HA 4.578 4.578 4.535 0.043 RESID 10 (V): C 171.768 171.768 175.182 -3.414 RESID 10 (V): CA 59.230 59.230 60.516 -1.286 RESID 10 (V): CB 30.654 30.654 32.560 -1.906 RESID 10 (V): H 7.546 7.546 7.346 0.200 RESID 11 (T): N 115.204 115.204 123.326 -8.122 RESID 11 (T): HA 4.624 4.624 4.326 0.298 RESID 11 (T): C 172.750 172.750 175.652 -2.902 RESID 11 (T): CA 57.381 57.381 62.401 -5.020 RESID 11 (T): CB 68.391 68.391 69.998 -1.607 RESID 11 (T): H 7.565 7.565 8.602 -1.037 RESID 12 (Q): N 120.246 120.246 124.413 -4.167 RESID 12 (Q): HA 3.865 3.865 3.978 -0.113 RESID 12 (Q): C 175.328 175.328 177.568 -2.240 RESID 12 (Q): CA 56.052 56.052 60.071 -4.019 RESID 12 (Q): CB 25.333 25.333 28.223 -2.890 RESID 12 (Q): H 8.935 8.935 9.001 -0.066 RESID 13 (D): N 117.843 117.843 118.741 -0.898 RESID 13 (D): HA 4.379 4.379 4.437 -0.058 RESID 13 (D): C 175.696 175.696 178.410 -2.714 RESID 13 (D): CA 54.399 54.399 57.384 -2.985 RESID 13 (D): CB 37.521 37.521 40.106 -2.585 RESID 13 (D): H 8.422 8.422 8.831 -0.409 RESID 14 (L): N 122.835 122.835 120.987 1.848 RESID 14 (L): HA 4.315 4.315 4.248 0.067 RESID 14 (L): C 176.384 176.384 177.950 -1.566 RESID 14 (L): CA 55.413 55.413 57.873 -2.460 RESID 14 (L): CB 38.916 38.916 41.724 -2.808 RESID 14 (L): H 7.653 7.653 7.469 0.184 RESID 15 (R): N 118.184 118.184 119.004 -0.820 RESID 15 (R): HA 4.089 4.089 4.294 -0.205 RESID 15 (R): C 176.261 176.261 179.165 -2.904 RESID 15 (R): CA 57.573 57.573 59.286 -1.713 RESID 15 (R): CB 27.720 27.720 29.358 -1.639 RESID 15 (R): H 7.844 7.844 8.631 -0.787 RESID 16 (S): N 112.715 112.715 114.755 -2.040 RESID 16 (S): HA 4.140 4.140 4.305 -0.165 RESID 16 (S): C 174.640 174.640 176.061 -1.421 RESID 16 (S): CA 58.907 58.907 61.157 -2.250 RESID 16 (S): CB 60.023 60.023 63.094 -3.071 RESID 16 (S): H 8.439 8.439 8.619 -0.180 RESID 17 (H): N 121.920 121.920 123.229 -1.309 RESID 17 (H): HA 4.536 4.536 4.454 0.082 RESID 17 (H): C 174.763 174.763 177.651 -2.888 RESID 17 (H): CA 56.575 56.575 60.078 -3.503 RESID 17 (H): CB 26.721 26.721 29.883 -3.162 RESID 17 (H): H 8.054 8.054 8.032 0.022 RESID 18 (L): N 121.436 121.436 120.592 0.844 RESID 18 (L): HA 4.033 4.033 4.031 0.002 RESID 18 (L): C 176.457 176.457 178.870 -2.413 RESID 18 (L): CA 55.367 55.367 58.003 -2.636 RESID 18 (L): CB 37.763 37.763 41.116 -3.353 RESID 18 (L): H 8.293 8.293 8.434 -0.141 RESID 19 (V): N 119.696 119.696 119.694 0.002 RESID 19 (V): HA 3.472 3.472 3.453 0.019 RESID 19 (V): C 175.131 175.131 177.496 -2.365 RESID 19 (V): CA 64.947 64.947 67.171 -2.224 RESID 19 (V): CB 28.784 28.784 31.362 -2.578 RESID 19 (V): H 8.353 8.353 7.919 0.434 RESID 20 (H): N 116.899 116.899 119.614 -2.715 RESID 20 (H): HA 4.276 4.276 3.986 0.290 RESID 20 (H): C 174.567 174.567 177.412 -2.845 RESID 20 (H): CA 56.968 56.968 60.237 -3.269 RESID 20 (H): CB 26.581 26.581 29.713 -3.132 RESID 20 (H): H 7.902 7.902 8.398 -0.496 RESID 21 (K): N 119.225 119.225 118.449 0.776 RESID 21 (K): HA 3.989 3.989 3.871 0.118 RESID 21 (K): C 176.580 176.580 179.112 -2.532 RESID 21 (K): CA 55.995 55.995 59.375 -3.380 RESID 21 (K): CB 29.017 29.017 32.435 -3.418 RESID 21 (K): H 8.118 8.118 8.157 -0.039 RESID 22 (L): N 121.345 121.345 120.526 0.819 RESID 22 (L): HA 3.993 3.993 3.963 0.030 RESID 22 (L): C 175.377 175.377 178.838 -3.461 RESID 22 (L): CA 55.995 55.995 58.236 -2.241 RESID 22 (L): CB 39.665 39.665 41.611 -1.946 RESID 22 (L): H 8.089 8.089 7.913 0.176 RESID 23 (V): N 117.934 117.934 119.267 -1.333 RESID 23 (V): HA 3.472 3.472 3.615 -0.143 RESID 23 (V): C 174.960 174.960 178.044 -3.084 RESID 23 (V): CA 64.795 64.795 67.567 -2.772 RESID 23 (V): CB 28.782 28.782 31.706 -2.924 RESID 23 (V): H 8.064 8.064 7.989 0.075 RESID 24 (Q): N 116.195 116.195 117.829 -1.634 RESID 24 (Q): HA 4.006 4.006 4.160 -0.154 RESID 24 (Q): C 174.419 174.419 178.125 -3.706 RESID 24 (Q): CA 55.338 55.338 58.382 -3.044 RESID 24 (Q): CB 26.172 26.172 28.670 -2.498 RESID 24 (Q): H 8.031 8.031 7.689 0.342 RESID 25 (A): N 119.206 119.206 122.070 -2.864 RESID 25 (A): HA 4.168 4.168 4.185 -0.017 RESID 25 (A): C 175.549 175.549 179.369 -3.820 RESID 25 (A): CA 51.133 51.133 54.605 -3.472 RESID 25 (A): CB 16.264 16.264 18.769 -2.505 RESID 25 (A): H 7.604 7.604 7.950 -0.346 RESID 26 (I): N 114.074 114.074 117.595 -3.521 RESID 26 (I): HA 3.920 3.920 3.929 -0.009 RESID 26 (I): C 172.529 172.529 175.456 -2.927 RESID 26 (I): CA 60.102 60.102 63.172 -3.070 RESID 26 (I): CB 36.440 36.440 38.852 -2.412 RESID 26 (I): H 7.542 7.542 8.019 -0.477 RESID 27 (F): N 120.068 120.068 119.887 0.181 RESID 27 (F): HA 4.934 4.934 4.905 0.029 RESID 27 (F): CA 52.372 52.372 54.219 -1.847 RESID 27 (F): CB 37.499 37.499 40.391 -2.892 RESID 27 (F): H 8.164 8.164 8.150 0.014 RESID 28 (P): HA 4.544 4.544 4.454 0.090 RESID 28 (P): C 174.518 174.518 176.999 -2.481 RESID 28 (P): CA 61.110 61.110 62.745 -1.635 RESID 28 (P): CB 29.111 29.111 30.781 -1.670 RESID 29 (T): N 114.499 114.499 120.084 -5.585 RESID 29 (T): HA 4.608 4.608 4.434 0.174 RESID 29 (T): CA 55.840 55.840 59.262 -3.422 RESID 29 (T): CB 67.211 67.211 69.780 -2.569 RESID 29 (T): H 7.930 7.930 8.003 -0.073 RESID 30 (P): HA 4.364 4.364 4.593 -0.229 RESID 30 (P): C 173.437 173.437 176.097 -2.660 RESID 30 (P): CA 60.692 60.692 63.609 -2.917 RESID 30 (P): CB 29.114 29.114 32.401 -3.287 RESID 31 (D): N 120.184 120.184 118.536 1.648 RESID 31 (D): HA 4.949 4.949 5.035 -0.086 RESID 31 (D): CA 48.694 48.694 52.097 -3.404 RESID 31 (D): CB 39.143 39.143 43.241 -4.098 RESID 31 (D): H 7.961 7.961 7.612 0.349 RESID 32 (P): HA 4.272 4.272 4.378 -0.106 RESID 32 (P): C 175.328 175.328 177.138 -1.810 RESID 32 (P): CA 61.901 61.901 64.671 -2.770 RESID 32 (P): CB 29.248 29.248 32.008 -2.760 RESID 33 (A): N 120.566 120.566 120.583 -0.017 RESID 33 (A): HA 4.210 4.210 4.340 -0.130 RESID 33 (A): C 176.187 176.187 178.896 -2.709 RESID 33 (A): CA 50.893 50.893 53.534 -2.641 RESID 33 (A): CB 15.658 15.658 17.890 -2.232 RESID 33 (A): H 8.274 8.274 8.326 -0.052 RESID 34 (A): N 120.927 120.927 121.288 -0.361 RESID 34 (A): HA 4.304 4.304 4.296 0.008 RESID 34 (A): C 175.598 175.598 178.583 -2.985 RESID 34 (A): CA 50.483 50.483 53.972 -3.489 RESID 34 (A): CB 16.254 16.254 18.714 -2.460 RESID 34 (A): H 7.789 7.789 7.704 0.085 RESID 35 (L): N 117.437 117.437 118.239 -0.802 RESID 35 (L): HA 4.208 4.208 4.279 -0.071 RESID 35 (L): C 174.935 174.935 176.872 -1.937 RESID 35 (L): CA 53.227 53.227 55.683 -2.456 RESID 35 (L): CB 40.532 40.532 41.484 -0.952 RESID 35 (L): H 7.631 7.631 7.417 0.214 RESID 36 (K): N 118.675 118.675 116.582 2.093 RESID 36 (K): HA 4.323 4.323 4.514 -0.191 RESID 36 (K): C 173.609 173.609 175.956 -2.347 RESID 36 (K): CA 53.576 53.576 55.010 -1.434 RESID 36 (K): CB 29.871 29.871 33.034 -3.163 RESID 36 (K): H 7.809 7.809 7.408 0.401 RESID 37 (D): N 119.985 119.985 121.535 -1.550 RESID 37 (D): HA 4.609 4.609 4.644 -0.035 RESID 37 (D): C 174.198 174.198 178.003 -3.805 RESID 37 (D): CA 51.455 51.455 53.129 -1.674 RESID 37 (D): CB 39.301 39.301 43.242 -3.941 RESID 37 (D): H 7.844 7.844 7.578 0.266 RESID 38 (R): N 122.013 122.013 122.529 -0.516 RESID 38 (R): HA 4.254 4.254 4.050 0.204 RESID 38 (R): C 174.665 174.665 177.567 -2.902 RESID 38 (R): CA 54.613 54.613 58.375 -3.762 RESID 38 (R): CB 27.679 27.679 29.674 -1.996 RESID 38 (R): H 8.467 8.467 8.643 -0.176 RESID 39 (R): N 119.444 119.444 119.750 -0.306 RESID 39 (R): HA 4.205 4.205 4.139 0.066 RESID 39 (R): C 175.721 175.721 177.621 -1.900 RESID 39 (R): CA 55.600 55.600 58.163 -2.563 RESID 39 (R): CB 26.961 26.961 30.188 -3.227 RESID 39 (R): H 8.532 8.532 8.713 -0.181 RESID 40 (M): N 118.425 118.425 119.557 -1.132 RESID 40 (M): HA 4.450 4.450 4.102 0.348 RESID 40 (M): C 175.008 175.008 176.882 -1.874 RESID 40 (M): CA 53.438 53.438 57.659 -4.221 RESID 40 (M): CB 28.651 28.651 32.100 -3.449 RESID 40 (M): H 8.196 8.196 7.751 0.445 RESID 41 (E): N 119.303 119.303 118.223 1.080 RESID 41 (E): HA 4.011 4.011 3.905 0.106 RESID 41 (E): C 176.580 176.580 178.842 -2.262 RESID 41 (E): CA 57.107 57.107 59.129 -2.022 RESID 41 (E): CB 26.533 26.533 28.494 -1.961 RESID 41 (E): H 8.244 8.244 8.158 0.086 RESID 42 (N): N 117.737 117.737 119.198 -1.461 RESID 42 (N): HA 4.603 4.603 4.510 0.093 RESID 42 (N): C 174.812 174.812 177.470 -2.658 RESID 42 (N): CA 52.865 52.865 55.834 -2.970 RESID 42 (N): CB 35.088 35.088 38.551 -3.463 RESID 42 (N): H 8.258 8.258 7.520 0.738 RESID 43 (L): N 122.870 122.870 120.729 2.141 RESID 43 (L): HA 4.233 4.233 3.970 0.263 RESID 43 (L): C 175.745 175.745 179.040 -3.295 RESID 43 (L): CA 55.147 55.147 57.975 -2.828 RESID 43 (L): CB 38.933 38.933 41.864 -2.931 RESID 43 (L): H 7.905 7.905 7.798 0.107 RESID 44 (V): N 119.731 119.731 118.702 1.029 RESID 44 (V): HA 3.521 3.521 3.783 -0.262 RESID 44 (V): C 174.837 174.837 176.734 -1.897 RESID 44 (V): CA 64.133 64.133 65.078 -0.945 RESID 44 (V): CB 28.830 28.830 31.852 -3.022 RESID 44 (V): H 8.367 8.367 8.638 -0.271 RESID 45 (A): N 120.681 120.681 123.517 -2.836 RESID 45 (A): HA 4.085 4.085 4.011 0.074 RESID 45 (A): C 178.176 178.176 179.084 -0.908 RESID 45 (A): CA 52.667 52.667 55.283 -2.616 RESID 45 (A): CB 15.185 15.185 17.796 -2.611 RESID 45 (A): H 7.887 7.887 7.712 0.175 RESID 46 (Y): N 120.087 120.087 120.453 -0.366 RESID 46 (Y): HA 4.325 4.325 3.982 0.343 RESID 46 (Y): C 173.977 173.977 177.246 -3.269 RESID 46 (Y): CA 58.207 58.207 61.577 -3.369 RESID 46 (Y): CB 35.345 35.345 38.308 -2.963 RESID 46 (Y): H 7.948 7.948 8.338 -0.390 RESID 47 (A): N 122.205 122.205 121.542 0.663 RESID 47 (A): HA 3.768 3.768 3.706 0.062 RESID 47 (A): C 176.261 176.261 179.216 -2.955 RESID 47 (A): CA 52.425 52.425 55.472 -3.047 RESID 47 (A): CB 17.550 17.550 18.206 -0.655 RESID 47 (A): H 8.554 8.554 8.449 0.105 RESID 48 (K): N 116.038 116.038 118.577 -2.539 RESID 48 (K): HA 4.057 4.057 4.017 0.040 RESID 48 (K): C 177.390 177.390 179.270 -1.880 RESID 48 (K): CA 56.600 56.600 59.517 -2.917 RESID 48 (K): CB 30.002 30.002 32.548 -2.546 RESID 48 (K): H 8.688 8.688 8.385 0.303 RESID 49 (K): N 123.286 123.286 119.325 3.961 RESID 49 (K): HA 4.109 4.109 4.060 0.049 RESID 49 (K): C 176.040 176.040 178.859 -2.819 RESID 49 (K): CA 56.413 56.413 59.547 -3.134 RESID 49 (K): CB 29.309 29.309 32.086 -2.777 RESID 49 (K): H 7.787 7.787 8.200 -0.413 RESID 50 (V): N 119.334 119.334 121.506 -2.172 RESID 50 (V): HA 3.763 3.763 3.524 0.239 RESID 50 (V): C 175.770 175.770 177.760 -1.990 RESID 50 (V): CA 63.103 63.103 66.816 -3.712 RESID 50 (V): CB 28.798 28.798 31.332 -2.534 RESID 50 (V): H 8.138 8.138 8.316 -0.178 RESID 51 (E): N 120.288 120.288 120.215 0.073 RESID 51 (E): HA 3.912 3.912 4.087 -0.175 RESID 51 (E): C 175.942 175.942 179.192 -3.250 RESID 51 (E): CA 58.680 58.680 59.812 -1.132 RESID 51 (E): CB 26.016 26.016 29.281 -3.265 RESID 51 (E): H 8.525 8.525 8.631 -0.106 RESID 52 (G): N 106.799 106.799 107.340 -0.541 RESID 52 (G): C 173.904 173.904 176.095 -2.191 RESID 52 (G): CA 44.610 44.610 47.272 -2.662 RESID 52 (G): H 8.136 8.136 8.520 -0.384 RESID 53 (D): N 122.458 122.458 122.986 -0.528 RESID 53 (D): HA 4.610 4.610 4.414 0.196 RESID 53 (D): C 177.292 177.292 178.612 -1.320 RESID 53 (D): CA 54.276 54.276 57.497 -3.221 RESID 53 (D): CB 37.403 37.403 41.047 -3.644 RESID 53 (D): H 8.216 8.216 7.974 0.242 RESID 54 (M): N 120.917 120.917 117.317 3.600 RESID 54 (M): HA 4.448 4.448 4.286 0.162 RESID 54 (M): C 174.984 174.984 178.504 -3.520 RESID 54 (M): CA 55.931 55.931 59.009 -3.078 RESID 54 (M): CB 29.526 29.526 32.245 -2.719 RESID 54 (M): H 8.160 8.160 7.971 0.189 RESID 55 (Y): N 121.289 121.289 121.748 -0.459 RESID 55 (Y): HA 4.372 4.372 3.977 0.395 RESID 55 (Y): C 175.205 175.205 177.258 -2.053 RESID 55 (Y): CA 59.261 59.261 61.834 -2.574 RESID 55 (Y): CB 36.197 36.197 38.428 -2.231 RESID 55 (Y): H 9.332 9.332 8.742 0.590 RESID 56 (E): N 114.558 114.558 116.674 -2.116 RESID 56 (E): HA 4.303 4.303 3.977 0.326 RESID 56 (E): C 175.500 175.500 178.664 -3.164 RESID 56 (E): CA 55.307 55.307 58.624 -3.317 RESID 56 (E): CB 27.416 27.416 29.968 -2.552 RESID 56 (E): H 8.026 8.026 8.349 -0.323 RESID 57 (S): N 112.751 112.751 115.872 -3.121 RESID 57 (S): HA 4.438 4.438 4.430 0.008 RESID 57 (S): C 172.701 172.701 174.951 -2.250 RESID 57 (S): CA 57.594 57.594 59.376 -1.782 RESID 57 (S): CB 61.623 61.623 63.541 -1.919 RESID 57 (S): H 8.012 8.012 7.910 0.102 RESID 58 (A): N 123.837 123.837 123.187 0.650 RESID 58 (A): HA 4.245 4.245 4.277 -0.032 RESID 58 (A): C 175.377 175.377 176.800 -1.423 RESID 58 (A): CA 50.053 50.053 52.139 -2.086 RESID 58 (A): CB 16.741 16.741 20.120 -3.379 RESID 58 (A): H 8.210 8.210 8.128 0.082 RESID 59 (N): N 117.387 117.387 116.755 0.632 RESID 59 (N): HA 5.111 5.111 4.975 0.136 RESID 59 (N): C 171.375 171.375 173.272 -1.897 RESID 59 (N): CA 50.683 50.683 53.140 -2.457 RESID 59 (N): CB 37.456 37.456 39.927 -2.471 RESID 59 (N): H 9.204 9.204 9.409 -0.205 RESID 60 (S): N 111.454 111.454 113.121 -1.667 RESID 60 (S): HA 3.777 3.777 3.859 -0.082 RESID 60 (S): C 169.239 169.239 173.562 -4.323 RESID 60 (S): CA 53.783 53.783 56.425 -2.642 RESID 60 (S): CB 62.290 62.290 65.018 -2.728 RESID 60 (S): H 6.938 6.938 6.733 0.205 RESID 61 (R): N 121.891 121.891 123.550 -1.659 RESID 61 (R): HA 3.264 3.264 4.117 -0.853 RESID 61 (R): C 174.346 174.346 177.838 -3.492 RESID 61 (R): CA 56.196 56.196 58.778 -2.582 RESID 61 (R): CB 27.429 27.429 29.958 -2.529 RESID 61 (R): H 8.712 8.712 8.780 -0.068 RESID 62 (D): N 116.930 116.930 118.869 -1.939 RESID 62 (D): HA 4.382 4.382 4.256 0.126 RESID 62 (D): C 176.040 176.040 178.590 -2.550 RESID 62 (D): CA 54.560 54.560 57.742 -3.182 RESID 62 (D): CB 37.727 37.727 40.173 -2.446 RESID 62 (D): H 8.158 8.158 8.504 -0.346 RESID 63 (E): N 121.169 121.169 119.794 1.375 RESID 63 (E): HA 4.020 4.020 4.025 -0.005 RESID 63 (E): C 174.370 174.370 178.368 -3.998 RESID 63 (E): CA 56.967 56.967 59.391 -2.424 RESID 63 (E): H 7.812 7.812 8.213 -0.401 RESID 64 (Y): N 121.536 121.536 120.302 1.234 RESID 64 (Y): HA 4.010 4.010 4.148 -0.138 RESID 64 (Y): C 173.315 173.315 177.565 -4.250 RESID 64 (Y): CA 58.106 58.106 61.001 -2.895 RESID 64 (Y): CB 36.026 36.026 38.340 -2.314 RESID 64 (Y): H 7.380 7.380 8.104 -0.724 RESID 65 (Y): N 115.653 115.653 120.292 -4.639 RESID 65 (Y): HA 3.994 3.994 3.611 0.383 RESID 65 (Y): C 176.089 176.089 177.394 -1.305 RESID 65 (Y): CA 58.106 58.106 61.185 -3.079 RESID 65 (Y): CB 35.063 35.063 37.990 -2.927 RESID 65 (Y): H 8.125 8.125 8.695 -0.570 RESID 66 (H): N 117.920 117.920 119.162 -1.242 RESID 66 (H): HA 4.313 4.313 4.404 -0.091 RESID 66 (H): C 174.370 174.370 177.413 -3.043 RESID 66 (H): CA 56.954 56.954 60.334 -3.380 RESID 66 (H): CB 26.053 26.053 30.661 -4.608 RESID 66 (H): H 8.284 8.284 8.038 0.246 RESID 67 (L): N 120.715 120.715 118.410 2.305 RESID 67 (L): HA 4.012 4.012 4.005 0.007 RESID 67 (L): C 178.004 178.004 178.741 -0.737 RESID 67 (L): CA 55.247 55.247 58.011 -2.764 RESID 67 (L): CB 39.051 39.051 41.243 -2.192 RESID 67 (L): H 9.048 9.048 8.365 0.683 RESID 68 (L): N 120.455 120.455 119.466 0.989 RESID 68 (L): HA 3.877 3.877 4.416 -0.539 RESID 68 (L): C 175.426 175.426 178.586 -3.160 RESID 68 (L): CA 55.107 55.107 57.366 -2.259 RESID 68 (L): CB 39.147 39.147 40.784 -1.637 RESID 68 (L): H 7.854 7.854 8.038 -0.184 RESID 69 (A): N 120.770 120.770 122.131 -1.361 RESID 69 (A): HA 3.897 3.897 3.873 0.024 RESID 69 (A): C 177.341 177.341 179.667 -2.326 RESID 69 (A): CA 52.600 52.600 55.193 -2.593 RESID 69 (A): CB 15.404 15.404 18.103 -2.699 RESID 69 (A): H 8.151 8.151 8.482 -0.331 RESID 70 (E): N 117.527 117.527 118.136 -0.609 RESID 70 (E): HA 4.067 4.067 3.905 0.162 RESID 70 (E): C 177.931 177.931 179.162 -1.231 RESID 70 (E): CA 56.405 56.405 59.106 -2.701 RESID 70 (E): CB 27.008 27.008 29.318 -2.310 RESID 70 (E): H 8.299 8.299 8.099 0.200 RESID 71 (K): N 119.753 119.753 120.079 -0.326 RESID 71 (K): HA 4.188 4.188 4.207 -0.019 RESID 71 (K): C 174.960 174.960 178.921 -3.961 RESID 71 (K): CA 55.184 55.184 58.783 -3.599 RESID 71 (K): CB 28.987 28.987 31.809 -2.822 RESID 71 (K): H 7.921 7.921 7.840 0.081 RESID 72 (I): N 118.881 118.881 121.902 -3.021 RESID 72 (I): HA 3.511 3.511 3.781 -0.270 RESID 72 (I): C 174.518 174.518 176.569 -2.051 RESID 72 (I): CA 63.283 63.283 64.449 -1.166 RESID 72 (I): CB 35.069 35.069 38.204 -3.135 RESID 72 (I): H 8.239 8.239 8.476 -0.237 RESID 73 (Y): N 118.976 118.976 121.097 -2.121 RESID 73 (Y): HA 4.308 4.308 3.921 0.387 RESID 73 (Y): C 175.672 175.672 176.751 -1.079 RESID 73 (Y): CA 58.207 58.207 62.135 -3.928 RESID 73 (Y): CB 35.287 35.287 38.157 -2.870 RESID 73 (Y): H 7.954 7.954 8.144 -0.190 RESID 74 (K): N 118.853 118.853 118.186 0.667 RESID 74 (K): HA 3.889 3.889 3.870 0.019 RESID 74 (K): C 176.826 176.826 178.699 -1.873 RESID 74 (K): CA 57.000 57.000 59.411 -2.411 RESID 74 (K): CB 29.969 29.969 32.060 -2.091 RESID 74 (K): H 8.227 8.227 7.914 0.313 RESID 75 (I): N 120.671 120.671 121.731 -1.060 RESID 75 (I): HA 3.795 3.795 3.654 0.141 RESID 75 (I): C 175.131 175.131 177.994 -2.863 RESID 75 (I): CA 62.428 62.428 64.210 -1.782 RESID 75 (I): CB 35.443 35.443 37.546 -2.103 RESID 75 (I): H 8.361 8.361 8.061 0.300 RESID 76 (Q): N 118.685 118.685 119.214 -0.529 RESID 76 (Q): HA 3.996 3.996 3.914 0.082 RESID 76 (Q): C 176.580 176.580 178.521 -1.941 RESID 76 (Q): CA 56.813 56.813 59.252 -2.439 RESID 76 (Q): CB 25.469 25.469 28.648 -3.179 RESID 76 (Q): H 8.369 8.369 8.153 0.216 RESID 77 (K): N 119.639 119.639 117.682 1.957 RESID 77 (K): HA 4.028 4.028 3.968 0.060 RESID 77 (K): C 176.359 176.359 179.039 -2.680 RESID 77 (K): CA 55.760 55.760 59.030 -3.270 RESID 77 (K): CB 29.093 29.093 31.769 -2.676 RESID 77 (K): H 8.205 8.205 7.793 0.412 RESID 78 (E): N 120.496 120.496 120.847 -0.351 RESID 78 (E): HA 4.090 4.090 4.012 0.078 RESID 78 (E): C 176.678 176.678 178.848 -2.170 RESID 78 (E): CA 56.173 56.173 59.550 -3.377 RESID 78 (E): CB 26.691 26.691 29.495 -2.804 RESID 78 (E): H 8.102 8.102 8.089 0.013 RESID 79 (L): N 119.773 119.773 117.739 2.034 RESID 79 (L): HA 4.104 4.104 4.085 0.019 RESID 79 (L): C 176.850 176.850 179.016 -2.166 RESID 79 (L): CA 54.960 54.960 58.444 -3.484 RESID 79 (L): CB 38.857 38.857 41.243 -2.386 RESID 79 (L): H 8.258 8.258 7.877 0.381 RESID 80 (E): N 120.071 120.071 119.987 0.084 RESID 80 (E): C 176.285 176.285 179.173 -2.888 RESID 80 (E): H 8.008 8.008 8.512 -0.504 RESID 81 (E): HA 4.107 4.107 4.058 0.049 RESID 81 (E): C 176.065 176.065 178.698 -2.633 RESID 81 (E): CA 56.373 56.373 59.189 -2.816 RESID 81 (E): CB 26.969 26.969 29.327 -2.358 RESID 82 (K): HA 4.174 4.174 4.113 0.061 RESID 82 (K): C 176.261 176.261 178.964 -2.703 RESID 82 (K): CA 55.453 55.453 58.298 -2.845 RESID 82 (K): CB 27.001 27.001 31.965 -4.963 RESID 83 (R): N 119.231 119.231 120.364 -1.133 RESID 83 (R): HA 4.180 4.180 4.180 0.000 RESID 83 (R): C 175.033 175.033 177.409 -2.376 RESID 83 (R): CA 55.588 55.588 57.806 -2.218 RESID 83 (R): CB 27.996 27.996 30.022 -2.026 RESID 83 (R): H 7.992 7.992 8.044 -0.052 RESID 84 (R): N 118.933 118.933 119.048 -0.115 RESID 84 (R): HA 4.263 4.263 4.201 0.062 RESID 84 (R): C 174.321 174.321 175.871 -1.550 RESID 84 (R): CA 54.578 54.578 58.013 -3.434 RESID 84 (R): CB 28.051 28.051 31.604 -3.553 RESID 84 (R): H 7.934 7.934 8.052 -0.118 RESID 85 (S): N 115.135 115.135 112.049 3.086 RESID 85 (S): HA 4.444 4.444 4.551 -0.107 RESID 85 (S): C 171.547 171.547 173.658 -2.111 RESID 85 (S): CA 56.279 56.279 58.612 -2.333 RESID 85 (S): CB 60.910 60.910 63.605 -2.695 RESID 85 (S): H 7.992 7.992 8.134 -0.142 RESID 86 (R): N 122.081 122.081 121.344 0.737 RESID 86 (R): HA 4.430 4.430 4.434 -0.004 RESID 86 (R): C 172.480 172.480 175.468 -2.988 RESID 86 (R): CA 53.280 53.280 56.732 -3.452 RESID 86 (R): CB 27.876 27.876 30.926 -3.050 RESID 86 (R): H 7.945 7.945 8.680 -0.735 N HA C CA CB H RESID 3 (R): -1.303 0.033 -1.672 -0.881 -2.529 0.321 RESID 4 (K): -1.745 -0.007 -2.190 -2.911 -3.226 0.174 RESID 5 (G): 1.002 ----- -1.698 -2.176 ----- 0.032 RESID 6 (W): -2.041 -0.160 -2.525 -1.481 -2.564 -0.024 RESID 7 (H): 1.564 -0.569 -1.734 -4.131 -1.387 -0.739 RESID 8 (E): -0.752 -0.234 -3.095 -1.560 -2.915 -0.082 RESID 9 (H): -3.928 0.134 -2.511 -4.210 -2.887 -0.745 RESID 10 (V): -0.112 0.043 -3.414 -1.286 -1.906 0.200 RESID 11 (T): -8.122 0.298 -2.902 -5.020 -1.607 -1.037 RESID 12 (Q): -4.167 -0.113 -2.240 -4.019 -2.890 -0.066 RESID 13 (D): -0.898 -0.058 -2.714 -2.985 -2.585 -0.409 RESID 14 (L): 1.848 0.067 -1.566 -2.460 -2.808 0.184 RESID 15 (R): -0.820 -0.205 -2.904 -1.713 -1.639 -0.787 RESID 16 (S): -2.040 -0.165 -1.421 -2.250 -3.071 -0.180 RESID 17 (H): -1.309 0.082 -2.888 -3.503 -3.162 0.022 RESID 18 (L): 0.844 0.002 -2.413 -2.636 -3.353 -0.141 RESID 19 (V): 0.002 0.019 -2.365 -2.224 -2.578 0.434 RESID 20 (H): -2.715 0.290 -2.845 -3.269 -3.132 -0.496 RESID 21 (K): 0.776 0.118 -2.532 -3.380 -3.418 -0.039 RESID 22 (L): 0.819 0.030 -3.461 -2.241 -1.946 0.176 RESID 23 (V): -1.333 -0.143 -3.084 -2.772 -2.924 0.075 RESID 24 (Q): -1.634 -0.154 -3.706 -3.044 -2.498 0.342 RESID 25 (A): -2.864 -0.017 -3.820 -3.472 -2.505 -0.346 RESID 26 (I): -3.521 -0.009 -2.927 -3.070 -2.412 -0.477 RESID 27 (F): 0.181 0.029 ----- -1.847 -2.892 0.014 RESID 28 (P): ----- 0.090 -2.481 -1.635 -1.670 ----- RESID 29 (T): -5.585 0.174 ----- -3.422 -2.569 -0.073 RESID 30 (P): ----- -0.229 -2.660 -2.917 -3.287 ----- RESID 31 (D): 1.648 -0.086 ----- -3.404 -4.098 0.349 RESID 32 (P): ----- -0.106 -1.810 -2.770 -2.760 ----- RESID 33 (A): -0.017 -0.130 -2.709 -2.641 -2.232 -0.052 RESID 34 (A): -0.361 0.008 -2.985 -3.489 -2.460 0.085 RESID 35 (L): -0.802 -0.071 -1.937 -2.456 -0.952 0.214 RESID 36 (K): 2.093 -0.191 -2.347 -1.434 -3.163 0.401 RESID 37 (D): -1.550 -0.035 -3.805 -1.674 -3.941 0.266 RESID 38 (R): -0.516 0.204 -2.902 -3.762 -1.996 -0.176 RESID 39 (R): -0.306 0.066 -1.900 -2.563 -3.227 -0.181 RESID 40 (M): -1.132 0.348 -1.874 -4.221 -3.449 0.445 RESID 41 (E): 1.080 0.106 -2.262 -2.022 -1.961 0.086 RESID 42 (N): -1.461 0.093 -2.658 -2.970 -3.463 0.738 RESID 43 (L): 2.141 0.263 -3.295 -2.828 -2.931 0.107 RESID 44 (V): 1.029 -0.262 -1.897 -0.945 -3.022 -0.271 RESID 45 (A): -2.836 0.074 -0.908 -2.616 -2.611 0.175 RESID 46 (Y): -0.366 0.343 -3.269 -3.369 -2.963 -0.390 RESID 47 (A): 0.663 0.062 -2.955 -3.047 -0.655 0.105 RESID 48 (K): -2.539 0.040 -1.880 -2.917 -2.546 0.303 RESID 49 (K): 3.961 0.049 -2.819 -3.134 -2.777 -0.413 RESID 50 (V): -2.172 0.239 -1.990 -3.712 -2.534 -0.178 RESID 51 (E): 0.073 -0.175 -3.250 -1.132 -3.265 -0.106 RESID 52 (G): -0.541 ----- -2.191 -2.662 ----- -0.384 RESID 53 (D): -0.528 0.196 -1.320 -3.221 -3.644 0.242 RESID 54 (M): 3.600 0.162 -3.520 -3.078 -2.719 0.189 RESID 55 (Y): -0.459 0.395 -2.053 -2.574 -2.231 0.590 RESID 56 (E): -2.116 0.326 -3.164 -3.317 -2.552 -0.323 RESID 57 (S): -3.121 0.008 -2.250 -1.782 -1.919 0.102 RESID 58 (A): 0.650 -0.032 -1.423 -2.086 -3.379 0.082 RESID 59 (N): 0.632 0.136 -1.897 -2.457 -2.471 -0.205 RESID 60 (S): -1.667 -0.082 -4.323 -2.642 -2.728 0.205 RESID 61 (R): -1.659 -0.853 -3.492 -2.582 -2.529 -0.068 RESID 62 (D): -1.939 0.126 -2.550 -3.182 -2.446 -0.346 RESID 63 (E): 1.375 -0.005 -3.998 -2.424 ----- -0.401 RESID 64 (Y): 1.234 -0.138 -4.250 -2.895 -2.314 -0.724 RESID 65 (Y): -4.639 0.383 -1.305 -3.079 -2.927 -0.570 RESID 66 (H): -1.242 -0.091 -3.043 -3.380 -4.608 0.246 RESID 67 (L): 2.305 0.007 -0.737 -2.764 -2.192 0.683 RESID 68 (L): 0.989 -0.539 -3.160 -2.259 -1.637 -0.184 RESID 69 (A): -1.361 0.024 -2.326 -2.593 -2.699 -0.331 RESID 70 (E): -0.609 0.162 -1.231 -2.701 -2.310 0.200 RESID 71 (K): -0.326 -0.019 -3.961 -3.599 -2.822 0.081 RESID 72 (I): -3.021 -0.270 -2.051 -1.166 -3.135 -0.237 RESID 73 (Y): -2.121 0.387 -1.079 -3.928 -2.870 -0.190 RESID 74 (K): 0.667 0.019 -1.873 -2.411 -2.091 0.313 RESID 75 (I): -1.060 0.141 -2.863 -1.782 -2.103 0.300 RESID 76 (Q): -0.529 0.082 -1.941 -2.439 -3.179 0.216 RESID 77 (K): 1.957 0.060 -2.680 -3.270 -2.676 0.412 RESID 78 (E): -0.351 0.078 -2.170 -3.377 -2.804 0.013 RESID 79 (L): 2.034 0.019 -2.166 -3.484 -2.386 0.381 RESID 80 (E): 0.084 ----- -2.888 ----- ----- -0.504 RESID 81 (E): ----- 0.049 -2.633 -2.816 -2.358 ----- RESID 82 (K): ----- 0.061 -2.703 -2.845 -4.963 ----- RESID 83 (R): -1.133 0.000 -2.376 -2.218 -2.026 -0.052 RESID 84 (R): -0.115 0.062 -1.550 -3.434 -3.553 -0.118 RESID 85 (S): 3.086 -0.107 -2.111 -2.333 -2.695 -0.142 RESID 86 (R): 0.737 -0.004 -2.988 -3.452 -3.050 -0.735 DATA CS_STAT_INFO N RMS: 2.138 ppm Count: 80 Average Difference: 0.650 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 86 Average Difference: -0.018 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 2.623 ppm Count: 82 Average Difference: 2.508 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 2.858 ppm Count: 84 Average Difference: 2.745 +/- 0.801 ppm DATA CS_STAT_INFO CB RMS: 2.767 ppm Count: 81 Average Difference: 2.675 +/- 0.714 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 80 Average Difference: 0.042 +/- 0.355 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 119.689 -0.105 RESID 2 (V): HA 4.209 4.209 4.252 -0.043 RESID 2 (V): C 173.265 173.265 176.419 -3.154 RESID 2 (V): CA 59.306 59.306 61.015 -1.709 RESID 2 (V): CB 30.293 30.293 32.593 -2.300 RESID 2 (V): H 8.548 8.548 7.931 0.617 RESID 3 (R): N 125.487 125.487 125.119 0.368 RESID 3 (R): HA 4.426 4.426 4.391 0.035 RESID 3 (R): C 173.364 173.364 175.423 -2.059 RESID 3 (R): CA 53.333 53.333 55.088 -1.755 RESID 3 (R): CB 28.043 28.043 28.424 -0.381 RESID 3 (R): H 8.544 8.544 8.520 0.024 RESID 4 (K): N 122.802 122.802 120.811 1.991 RESID 4 (K): HA 4.322 4.322 4.358 -0.036 RESID 4 (K): C 174.886 174.886 176.412 -1.526 RESID 4 (K): CA 51.775 51.775 55.999 -4.224 RESID 4 (K): CB 30.974 30.974 33.501 -2.527 RESID 4 (K): H 8.078 8.078 7.337 0.741 RESID 5 (G): N 112.276 112.276 111.079 1.197 RESID 5 (G): C 173.904 173.904 175.727 -1.823 RESID 5 (G): CA 44.723 44.723 46.036 -1.313 RESID 5 (G): H 8.757 8.757 8.922 -0.165 RESID 6 (W): N 118.654 118.654 121.194 -2.540 RESID 6 (W): HA 4.554 4.554 4.417 0.137 RESID 6 (W): C 175.181 175.181 177.368 -2.187 RESID 6 (W): CA 55.224 55.224 56.566 -1.342 RESID 6 (W): CB 25.139 25.139 27.613 -2.474 RESID 6 (W): H 7.960 7.960 7.815 0.145 RESID 7 (H): N 119.803 119.803 118.332 1.471 RESID 7 (H): HA 3.553 3.553 4.068 -0.515 RESID 7 (H): C 174.217 174.217 177.368 -3.151 RESID 7 (H): CA 53.862 53.862 58.107 -4.245 RESID 7 (H): CB 27.385 27.385 28.934 -1.549 RESID 7 (H): H 6.987 6.987 7.731 -0.744 RESID 8 (E): N 116.366 116.366 119.671 -3.305 RESID 8 (E): HA 4.012 4.012 4.113 -0.101 RESID 8 (E): C 174.029 174.029 177.067 -3.038 RESID 8 (E): CA 55.341 55.341 57.299 -1.958 RESID 8 (E): CB 26.724 26.724 29.667 -2.943 RESID 8 (E): H 7.632 7.632 7.860 -0.228 RESID 9 (H): N 113.514 113.514 116.089 -2.575 RESID 9 (H): HA 4.914 4.914 4.719 0.195 RESID 9 (H): C 171.776 171.776 173.878 -2.102 RESID 9 (H): CA 52.450 52.450 56.205 -3.755 RESID 9 (H): CB 28.127 28.127 31.095 -2.968 RESID 9 (H): H 7.566 7.566 8.069 -0.503 RESID 10 (V): N 120.591 120.591 120.204 0.387 RESID 10 (V): HA 4.578 4.578 4.533 0.045 RESID 10 (V): C 171.768 171.768 174.599 -2.831 RESID 10 (V): CA 59.230 59.230 60.646 -1.416 RESID 10 (V): CB 30.654 30.654 33.523 -2.869 RESID 10 (V): H 7.546 7.546 7.143 0.403 RESID 11 (T): N 115.204 115.204 119.905 -4.701 RESID 11 (T): HA 4.624 4.624 4.642 -0.018 RESID 11 (T): C 172.750 172.750 175.386 -2.636 RESID 11 (T): CA 57.381 57.381 60.653 -3.272 RESID 11 (T): CB 68.391 68.391 70.300 -1.909 RESID 11 (T): H 7.565 7.565 8.178 -0.613 RESID 12 (Q): N 120.246 120.246 121.932 -1.686 RESID 12 (Q): HA 3.865 3.865 3.999 -0.134 RESID 12 (Q): C 175.328 175.328 177.543 -2.215 RESID 12 (Q): CA 56.052 56.052 59.880 -3.828 RESID 12 (Q): CB 25.333 25.333 28.117 -2.784 RESID 12 (Q): H 8.935 8.935 8.903 0.032 RESID 13 (D): N 117.843 117.843 118.524 -0.681 RESID 13 (D): HA 4.379 4.379 4.376 0.003 RESID 13 (D): C 175.696 175.696 178.373 -2.677 RESID 13 (D): CA 54.399 54.399 57.013 -2.614 RESID 13 (D): CB 37.521 37.521 39.529 -2.008 RESID 13 (D): H 8.422 8.422 8.707 -0.285 RESID 14 (L): N 122.835 122.835 121.721 1.114 RESID 14 (L): HA 4.315 4.315 4.117 0.199 RESID 14 (L): C 176.384 176.384 178.273 -1.889 RESID 14 (L): CA 55.413 55.413 57.668 -2.255 RESID 14 (L): CB 38.916 38.916 41.763 -2.847 RESID 14 (L): H 7.653 7.653 7.400 0.253 RESID 15 (R): N 118.184 118.184 118.407 -0.223 RESID 15 (R): HA 4.089 4.089 4.259 -0.170 RESID 15 (R): C 176.261 176.261 179.025 -2.764 RESID 15 (R): CA 57.573 57.573 59.283 -1.710 RESID 15 (R): CB 27.720 27.720 29.449 -1.729 RESID 15 (R): H 7.844 7.844 8.260 -0.416 RESID 16 (S): N 112.715 112.715 114.545 -1.830 RESID 16 (S): HA 4.140 4.140 4.254 -0.114 RESID 16 (S): C 174.640 174.640 176.054 -1.414 RESID 16 (S): CA 58.907 58.907 61.177 -2.270 RESID 16 (S): CB 60.023 60.023 63.202 -3.179 RESID 16 (S): H 8.439 8.439 8.691 -0.252 RESID 17 (H): N 121.920 121.920 122.983 -1.063 RESID 17 (H): HA 4.536 4.536 4.401 0.135 RESID 17 (H): C 174.763 174.763 177.427 -2.664 RESID 17 (H): CA 56.575 56.575 59.979 -3.404 RESID 17 (H): CB 26.721 26.721 29.782 -3.061 RESID 17 (H): H 8.054 8.054 7.966 0.088 RESID 18 (L): N 121.436 121.436 119.983 1.453 RESID 18 (L): HA 4.033 4.033 4.173 -0.140 RESID 18 (L): C 176.457 176.457 179.076 -2.619 RESID 18 (L): CA 55.367 55.367 57.594 -2.227 RESID 18 (L): CB 37.763 37.763 40.913 -3.150 RESID 18 (L): H 8.293 8.293 8.069 0.224 RESID 19 (V): N 119.696 119.696 120.081 -0.385 RESID 19 (V): HA 3.472 3.472 3.493 -0.021 RESID 19 (V): C 175.131 175.131 177.583 -2.452 RESID 19 (V): CA 64.947 64.947 67.317 -2.370 RESID 19 (V): CB 28.784 28.784 31.313 -2.529 RESID 19 (V): H 8.353 8.353 8.331 0.022 RESID 20 (H): N 116.899 116.899 119.607 -2.708 RESID 20 (H): HA 4.276 4.276 4.100 0.176 RESID 20 (H): C 174.567 174.567 177.430 -2.863 RESID 20 (H): CA 56.968 56.968 60.088 -3.120 RESID 20 (H): CB 26.581 26.581 29.800 -3.220 RESID 20 (H): H 7.902 7.902 8.266 -0.364 RESID 21 (K): N 119.225 119.225 119.287 -0.062 RESID 21 (K): HA 3.989 3.989 3.879 0.110 RESID 21 (K): C 176.580 176.580 179.032 -2.452 RESID 21 (K): CA 55.995 55.995 59.134 -3.139 RESID 21 (K): CB 29.017 29.017 32.457 -3.440 RESID 21 (K): H 8.118 8.118 7.869 0.249 RESID 22 (L): N 121.345 121.345 120.780 0.565 RESID 22 (L): HA 3.993 3.993 3.990 0.003 RESID 22 (L): C 175.377 175.377 178.802 -3.425 RESID 22 (L): CA 55.995 55.995 58.264 -2.268 RESID 22 (L): CB 39.665 39.665 41.676 -2.011 RESID 22 (L): H 8.089 8.089 8.413 -0.324 RESID 23 (V): N 117.934 117.934 119.516 -1.582 RESID 23 (V): HA 3.472 3.472 3.629 -0.157 RESID 23 (V): C 174.960 174.960 177.954 -2.994 RESID 23 (V): CA 64.795 64.795 67.753 -2.958 RESID 23 (V): CB 28.782 28.782 31.719 -2.937 RESID 23 (V): H 8.064 8.064 8.283 -0.219 RESID 24 (Q): N 116.195 116.195 117.883 -1.688 RESID 24 (Q): HA 4.006 4.006 4.322 -0.316 RESID 24 (Q): C 174.419 174.419 178.250 -3.831 RESID 24 (Q): CA 55.338 55.338 58.270 -2.932 RESID 24 (Q): CB 26.172 26.172 28.643 -2.471 RESID 24 (Q): H 8.031 8.031 7.783 0.248 RESID 25 (A): N 119.206 119.206 122.999 -3.793 RESID 25 (A): HA 4.168 4.168 4.229 -0.061 RESID 25 (A): C 175.549 175.549 179.417 -3.868 RESID 25 (A): CA 51.133 51.133 54.789 -3.656 RESID 25 (A): CB 16.264 16.264 18.506 -2.242 RESID 25 (A): H 7.604 7.604 7.965 -0.361 RESID 26 (I): N 114.074 114.074 118.684 -4.610 RESID 26 (I): HA 3.920 3.920 3.878 0.042 RESID 26 (I): C 172.529 172.529 175.024 -2.495 RESID 26 (I): CA 60.102 60.102 63.454 -3.352 RESID 26 (I): CB 36.440 36.440 39.072 -2.632 RESID 26 (I): H 7.542 7.542 7.889 -0.347 RESID 27 (F): N 120.068 120.068 118.857 1.211 RESID 27 (F): HA 4.934 4.934 4.908 0.026 RESID 27 (F): CA 52.372 52.372 53.907 -1.535 RESID 27 (F): CB 37.499 37.499 41.042 -3.543 RESID 27 (F): H 8.164 8.164 8.029 0.135 RESID 28 (P): HA 4.544 4.544 4.579 -0.035 RESID 28 (P): C 174.518 174.518 177.185 -2.667 RESID 28 (P): CA 61.110 61.110 62.798 -1.688 RESID 28 (P): CB 29.111 29.111 30.642 -1.531 RESID 29 (T): N 114.499 114.499 120.098 -5.599 RESID 29 (T): HA 4.608 4.608 4.381 0.227 RESID 29 (T): CA 55.840 55.840 59.473 -3.633 RESID 29 (T): CB 67.211 67.211 69.725 -2.514 RESID 29 (T): H 7.930 7.930 7.924 0.006 RESID 30 (P): HA 4.364 4.364 4.546 -0.182 RESID 30 (P): C 173.437 173.437 176.172 -2.735 RESID 30 (P): CA 60.692 60.692 63.760 -3.068 RESID 30 (P): CB 29.114 29.114 32.391 -3.277 RESID 31 (D): N 120.184 120.184 118.658 1.526 RESID 31 (D): HA 4.949 4.949 5.041 -0.092 RESID 31 (D): CA 48.694 48.694 51.947 -3.253 RESID 31 (D): CB 39.143 39.143 44.230 -5.087 RESID 31 (D): H 7.961 7.961 7.644 0.317 RESID 32 (P): HA 4.272 4.272 4.404 -0.132 RESID 32 (P): C 175.328 175.328 176.535 -1.207 RESID 32 (P): CA 61.901 61.901 64.552 -2.651 RESID 32 (P): CB 29.248 29.248 32.085 -2.837 RESID 33 (A): N 120.566 120.566 118.106 2.460 RESID 33 (A): HA 4.210 4.210 4.345 -0.135 RESID 33 (A): C 176.187 176.187 179.313 -3.126 RESID 33 (A): CA 50.893 50.893 52.724 -1.831 RESID 33 (A): CB 15.658 15.658 18.380 -2.722 RESID 33 (A): H 8.274 8.274 7.927 0.347 RESID 34 (A): N 120.927 120.927 121.939 -1.012 RESID 34 (A): HA 4.304 4.304 4.262 0.042 RESID 34 (A): C 175.598 175.598 178.737 -3.139 RESID 34 (A): CA 50.483 50.483 54.299 -3.816 RESID 34 (A): CB 16.254 16.254 18.706 -2.452 RESID 34 (A): H 7.789 7.789 7.643 0.146 RESID 35 (L): N 117.437 117.437 118.134 -0.697 RESID 35 (L): HA 4.208 4.208 4.246 -0.038 RESID 35 (L): C 174.935 174.935 176.883 -1.948 RESID 35 (L): CA 53.227 53.227 55.850 -2.623 RESID 35 (L): CB 40.532 40.532 40.871 -0.339 RESID 35 (L): H 7.631 7.631 7.459 0.172 RESID 36 (K): N 118.675 118.675 116.156 2.519 RESID 36 (K): HA 4.323 4.323 4.503 -0.180 RESID 36 (K): C 173.609 173.609 176.180 -2.571 RESID 36 (K): CA 53.576 53.576 55.023 -1.447 RESID 36 (K): CB 29.871 29.871 33.240 -3.369 RESID 36 (K): H 7.809 7.809 7.382 0.427 RESID 37 (D): N 119.985 119.985 121.871 -1.886 RESID 37 (D): HA 4.609 4.609 4.596 0.013 RESID 37 (D): C 174.198 174.198 177.989 -3.791 RESID 37 (D): CA 51.455 51.455 53.419 -1.964 RESID 37 (D): CB 39.301 39.301 43.050 -3.749 RESID 37 (D): H 7.844 7.844 7.535 0.309 RESID 38 (R): N 122.013 122.013 122.921 -0.908 RESID 38 (R): HA 4.254 4.254 4.018 0.236 RESID 38 (R): C 174.665 174.665 177.760 -3.095 RESID 38 (R): CA 54.613 54.613 58.543 -3.930 RESID 38 (R): CB 27.679 27.679 29.614 -1.935 RESID 38 (R): H 8.467 8.467 8.632 -0.165 RESID 39 (R): N 119.444 119.444 119.640 -0.196 RESID 39 (R): HA 4.205 4.205 4.060 0.145 RESID 39 (R): C 175.721 175.721 177.864 -2.143 RESID 39 (R): CA 55.600 55.600 58.417 -2.817 RESID 39 (R): CB 26.961 26.961 30.046 -3.085 RESID 39 (R): H 8.532 8.532 8.508 0.024 RESID 40 (M): N 118.425 118.425 119.312 -0.887 RESID 40 (M): HA 4.450 4.450 4.102 0.348 RESID 40 (M): C 175.008 175.008 177.053 -2.045 RESID 40 (M): CA 53.438 53.438 57.686 -4.248 RESID 40 (M): CB 28.651 28.651 32.111 -3.460 RESID 40 (M): H 8.196 8.196 7.835 0.361 RESID 41 (E): N 119.303 119.303 118.639 0.664 RESID 41 (E): HA 4.011 4.011 3.878 0.133 RESID 41 (E): C 176.580 176.580 178.859 -2.279 RESID 41 (E): CA 57.107 57.107 59.266 -2.159 RESID 41 (E): CB 26.533 26.533 28.508 -1.975 RESID 41 (E): H 8.244 8.244 8.041 0.203 RESID 42 (N): N 117.737 117.737 119.061 -1.324 RESID 42 (N): HA 4.603 4.603 4.504 0.099 RESID 42 (N): C 174.812 174.812 177.585 -2.773 RESID 42 (N): CA 52.865 52.865 55.998 -3.133 RESID 42 (N): CB 35.088 35.088 38.571 -3.483 RESID 42 (N): H 8.258 8.258 7.539 0.719 RESID 43 (L): N 122.870 122.870 120.465 2.405 RESID 43 (L): HA 4.233 4.233 3.993 0.240 RESID 43 (L): C 175.745 175.745 179.146 -3.401 RESID 43 (L): CA 55.147 55.147 57.966 -2.819 RESID 43 (L): CB 38.933 38.933 41.856 -2.923 RESID 43 (L): H 7.905 7.905 7.842 0.063 RESID 44 (V): N 119.731 119.731 119.198 0.533 RESID 44 (V): HA 3.521 3.521 3.802 -0.281 RESID 44 (V): C 174.837 174.837 176.963 -2.126 RESID 44 (V): CA 64.133 64.133 65.244 -1.111 RESID 44 (V): CB 28.830 28.830 31.862 -3.032 RESID 44 (V): H 8.367 8.367 8.619 -0.252 RESID 45 (A): N 120.681 120.681 123.582 -2.901 RESID 45 (A): HA 4.085 4.085 4.007 0.078 RESID 45 (A): C 178.176 178.176 179.150 -0.974 RESID 45 (A): CA 52.667 52.667 55.368 -2.701 RESID 45 (A): CB 15.185 15.185 17.826 -2.641 RESID 45 (A): H 7.887 7.887 7.906 -0.019 RESID 46 (Y): N 120.087 120.087 120.267 -0.180 RESID 46 (Y): HA 4.325 4.325 4.004 0.321 RESID 46 (Y): C 173.977 173.977 177.288 -3.311 RESID 46 (Y): CA 58.207 58.207 61.438 -3.231 RESID 46 (Y): CB 35.345 35.345 38.305 -2.960 RESID 46 (Y): H 7.948 7.948 8.525 -0.577 RESID 47 (A): N 122.205 122.205 121.299 0.906 RESID 47 (A): HA 3.768 3.768 3.746 0.022 RESID 47 (A): C 176.261 176.261 179.167 -2.906 RESID 47 (A): CA 52.425 52.425 55.229 -2.804 RESID 47 (A): CB 17.550 17.550 18.248 -0.698 RESID 47 (A): H 8.554 8.554 8.486 0.068 RESID 48 (K): N 116.038 116.038 118.822 -2.784 RESID 48 (K): HA 4.057 4.057 3.972 0.085 RESID 48 (K): C 177.390 177.390 179.282 -1.892 RESID 48 (K): CA 56.600 56.600 59.734 -3.134 RESID 48 (K): CB 30.002 30.002 32.456 -2.454 RESID 48 (K): H 8.688 8.688 8.298 0.390 RESID 49 (K): N 123.286 123.286 120.025 3.261 RESID 49 (K): HA 4.109 4.109 4.023 0.086 RESID 49 (K): C 176.040 176.040 179.017 -2.977 RESID 49 (K): CA 56.413 56.413 59.183 -2.770 RESID 49 (K): CB 29.309 29.309 32.115 -2.806 RESID 49 (K): H 7.787 7.787 8.063 -0.276 RESID 50 (V): N 119.334 119.334 121.231 -1.897 RESID 50 (V): HA 3.763 3.763 3.512 0.251 RESID 50 (V): C 175.770 175.770 177.908 -2.138 RESID 50 (V): CA 63.103 63.103 67.085 -3.982 RESID 50 (V): CB 28.798 28.798 31.087 -2.288 RESID 50 (V): H 8.138 8.138 8.145 -0.007 RESID 51 (E): N 120.288 120.288 119.905 0.383 RESID 51 (E): HA 3.912 3.912 4.051 -0.139 RESID 51 (E): C 175.942 175.942 179.069 -3.127 RESID 51 (E): CA 58.680 58.680 59.858 -1.178 RESID 51 (E): CB 26.016 26.016 29.323 -3.307 RESID 51 (E): H 8.525 8.525 8.669 -0.144 RESID 52 (G): N 106.799 106.799 106.814 -0.015 RESID 52 (G): C 173.904 173.904 176.338 -2.434 RESID 52 (G): CA 44.610 44.610 47.090 -2.481 RESID 52 (G): H 8.136 8.136 8.214 -0.078 RESID 53 (D): N 122.458 122.458 122.537 -0.079 RESID 53 (D): HA 4.610 4.610 4.525 0.085 RESID 53 (D): C 177.292 177.292 178.523 -1.231 RESID 53 (D): CA 54.276 54.276 57.095 -2.819 RESID 53 (D): CB 37.403 37.403 41.059 -3.656 RESID 53 (D): H 8.216 8.216 7.900 0.316 RESID 54 (M): N 120.917 120.917 117.488 3.429 RESID 54 (M): HA 4.448 4.448 4.269 0.179 RESID 54 (M): C 174.984 174.984 178.607 -3.623 RESID 54 (M): CA 55.931 55.931 58.956 -3.025 RESID 54 (M): CB 29.526 29.526 32.247 -2.721 RESID 54 (M): H 8.160 8.160 8.039 0.121 RESID 55 (Y): N 121.289 121.289 121.504 -0.215 RESID 55 (Y): HA 4.372 4.372 3.886 0.486 RESID 55 (Y): C 175.205 175.205 177.659 -2.454 RESID 55 (Y): CA 59.261 59.261 62.187 -2.926 RESID 55 (Y): CB 36.197 36.197 38.475 -2.278 RESID 55 (Y): H 9.332 9.332 8.800 0.532 RESID 56 (E): N 114.558 114.558 116.409 -1.851 RESID 56 (E): HA 4.303 4.303 4.173 0.130 RESID 56 (E): C 175.500 175.500 178.312 -2.812 RESID 56 (E): CA 55.307 55.307 57.877 -2.570 RESID 56 (E): CB 27.416 27.416 29.339 -1.923 RESID 56 (E): H 8.026 8.026 8.049 -0.023 RESID 57 (S): N 112.751 112.751 114.985 -2.234 RESID 57 (S): HA 4.438 4.438 4.330 0.108 RESID 57 (S): C 172.701 172.701 174.586 -1.885 RESID 57 (S): CA 57.594 57.594 59.356 -1.762 RESID 57 (S): CB 61.623 61.623 63.673 -2.050 RESID 57 (S): H 8.012 8.012 7.850 0.162 RESID 58 (A): N 123.837 123.837 122.167 1.670 RESID 58 (A): HA 4.245 4.245 4.630 -0.385 RESID 58 (A): C 175.377 175.377 175.887 -0.510 RESID 58 (A): CA 50.053 50.053 50.857 -0.804 RESID 58 (A): CB 16.741 16.741 21.140 -4.399 RESID 58 (A): H 8.210 8.210 7.612 0.598 RESID 59 (N): N 117.387 117.387 114.881 2.506 RESID 59 (N): HA 5.111 5.111 4.820 0.291 RESID 59 (N): C 171.375 171.375 173.829 -2.454 RESID 59 (N): CA 50.683 50.683 52.621 -1.938 RESID 59 (N): CB 37.456 37.456 40.377 -2.921 RESID 59 (N): H 9.204 9.204 9.150 0.054 RESID 60 (S): N 111.454 111.454 112.013 -0.559 RESID 60 (S): HA 3.777 3.777 3.532 0.245 RESID 60 (S): C 169.239 169.239 174.135 -4.896 RESID 60 (S): CA 53.783 53.783 55.767 -1.984 RESID 60 (S): CB 62.290 62.290 65.992 -3.702 RESID 60 (S): H 6.938 6.938 6.752 0.186 RESID 61 (R): N 121.891 121.891 122.097 -0.206 RESID 61 (R): HA 3.264 3.264 4.156 -0.892 RESID 61 (R): C 174.346 174.346 177.492 -3.146 RESID 61 (R): CA 56.196 56.196 58.778 -2.582 RESID 61 (R): CB 27.429 27.429 29.683 -2.253 RESID 61 (R): H 8.712 8.712 8.756 -0.044 RESID 62 (D): N 116.930 116.930 119.565 -2.635 RESID 62 (D): HA 4.382 4.382 4.601 -0.219 RESID 62 (D): C 176.040 176.040 178.594 -2.554 RESID 62 (D): CA 54.560 54.560 58.218 -3.658 RESID 62 (D): CB 37.727 37.727 40.667 -2.940 RESID 62 (D): H 8.158 8.158 8.539 -0.381 RESID 63 (E): N 121.169 121.169 121.437 -0.268 RESID 63 (E): HA 4.020 4.020 4.032 -0.012 RESID 63 (E): C 174.370 174.370 178.324 -3.954 RESID 63 (E): CA 56.967 56.967 59.311 -2.344 RESID 63 (E): H 7.812 7.812 7.635 0.177 RESID 64 (Y): N 121.536 121.536 120.419 1.117 RESID 64 (Y): HA 4.010 4.010 4.181 -0.171 RESID 64 (Y): C 173.315 173.315 177.644 -4.329 RESID 64 (Y): CA 58.106 58.106 60.979 -2.873 RESID 64 (Y): CB 36.026 36.026 38.412 -2.386 RESID 64 (Y): H 7.380 7.380 8.055 -0.675 RESID 65 (Y): N 115.653 115.653 119.968 -4.315 RESID 65 (Y): HA 3.994 3.994 3.596 0.398 RESID 65 (Y): C 176.089 176.089 177.852 -1.763 RESID 65 (Y): CA 58.106 58.106 60.243 -2.137 RESID 65 (Y): CB 35.063 35.063 37.752 -2.689 RESID 65 (Y): H 8.125 8.125 8.684 -0.559 RESID 66 (H): N 117.920 117.920 118.436 -0.516 RESID 66 (H): HA 4.313 4.313 4.007 0.306 RESID 66 (H): C 174.370 174.370 177.499 -3.129 RESID 66 (H): CA 56.954 56.954 61.147 -4.192 RESID 66 (H): CB 26.053 26.053 29.963 -3.910 RESID 66 (H): H 8.284 8.284 8.056 0.228 RESID 67 (L): N 120.715 120.715 119.502 1.213 RESID 67 (L): HA 4.012 4.012 4.143 -0.131 RESID 67 (L): C 178.004 178.004 178.661 -0.657 RESID 67 (L): CA 55.247 55.247 57.977 -2.730 RESID 67 (L): CB 39.051 39.051 41.244 -2.193 RESID 67 (L): H 9.048 9.048 8.410 0.638 RESID 68 (L): N 120.455 120.455 119.202 1.253 RESID 68 (L): HA 3.877 3.877 4.403 -0.526 RESID 68 (L): C 175.426 175.426 178.617 -3.191 RESID 68 (L): CA 55.107 55.107 57.430 -2.323 RESID 68 (L): CB 39.147 39.147 40.659 -1.512 RESID 68 (L): H 7.854 7.854 8.271 -0.417 RESID 69 (A): N 120.770 120.770 122.237 -1.467 RESID 69 (A): HA 3.897 3.897 3.873 0.024 RESID 69 (A): C 177.341 177.341 179.926 -2.585 RESID 69 (A): CA 52.600 52.600 55.097 -2.497 RESID 69 (A): CB 15.404 15.404 17.786 -2.382 RESID 69 (A): H 8.151 8.151 8.186 -0.035 RESID 70 (E): N 117.527 117.527 117.921 -0.394 RESID 70 (E): HA 4.067 4.067 2.652 1.415 RESID 70 (E): C 177.931 177.931 178.460 -0.529 RESID 70 (E): CA 56.405 56.405 58.683 -2.278 RESID 70 (E): CB 27.008 27.008 29.301 -2.293 RESID 70 (E): H 8.299 8.299 8.225 0.074 RESID 71 (K): N 119.753 119.753 120.490 -0.737 RESID 71 (K): HA 4.188 4.188 3.998 0.190 RESID 71 (K): C 174.960 174.960 178.779 -3.819 RESID 71 (K): CA 55.184 55.184 58.743 -3.559 RESID 71 (K): CB 28.987 28.987 31.794 -2.807 RESID 71 (K): H 7.921 7.921 7.853 0.068 RESID 72 (I): N 118.881 118.881 121.459 -2.578 RESID 72 (I): HA 3.511 3.511 3.827 -0.316 RESID 72 (I): C 174.518 174.518 176.635 -2.117 RESID 72 (I): CA 63.283 63.283 64.404 -1.121 RESID 72 (I): CB 35.069 35.069 38.434 -3.365 RESID 72 (I): H 8.239 8.239 8.416 -0.177 RESID 73 (Y): N 118.976 118.976 119.133 -0.157 RESID 73 (Y): HA 4.308 4.308 4.205 0.103 RESID 73 (Y): C 175.672 175.672 176.934 -1.262 RESID 73 (Y): CA 58.207 58.207 59.330 -1.123 RESID 73 (Y): CB 35.287 35.287 36.760 -1.473 RESID 73 (Y): H 7.954 7.954 7.886 0.068 RESID 74 (K): N 118.853 118.853 120.841 -1.988 RESID 74 (K): HA 3.889 3.889 4.170 -0.281 RESID 74 (K): C 176.826 176.826 178.968 -2.142 RESID 74 (K): CA 57.000 57.000 59.376 -2.376 RESID 74 (K): CB 29.969 29.969 31.951 -1.982 RESID 74 (K): H 8.227 8.227 8.186 0.041 RESID 75 (I): N 120.671 120.671 121.674 -1.003 RESID 75 (I): HA 3.795 3.795 3.732 0.063 RESID 75 (I): C 175.131 175.131 177.958 -2.827 RESID 75 (I): CA 62.428 62.428 63.819 -1.391 RESID 75 (I): CB 35.443 35.443 37.613 -2.170 RESID 75 (I): H 8.361 8.361 7.911 0.450 RESID 76 (Q): N 118.685 118.685 119.087 -0.402 RESID 76 (Q): HA 3.996 3.996 3.997 -0.001 RESID 76 (Q): C 176.580 176.580 178.602 -2.022 RESID 76 (Q): CA 56.813 56.813 59.195 -2.382 RESID 76 (Q): CB 25.469 25.469 28.793 -3.324 RESID 76 (Q): H 8.369 8.369 8.065 0.304 RESID 77 (K): N 119.639 119.639 118.275 1.364 RESID 77 (K): HA 4.028 4.028 4.072 -0.044 RESID 77 (K): C 176.359 176.359 178.740 -2.381 RESID 77 (K): CA 55.760 55.760 59.194 -3.434 RESID 77 (K): CB 29.093 29.093 32.006 -2.913 RESID 77 (K): H 8.205 8.205 8.313 -0.108 RESID 78 (E): N 120.496 120.496 121.256 -0.760 RESID 78 (E): HA 4.090 4.090 4.103 -0.013 RESID 78 (E): C 176.678 176.678 178.899 -2.221 RESID 78 (E): CA 56.173 56.173 59.539 -3.366 RESID 78 (E): CB 26.691 26.691 29.797 -3.106 RESID 78 (E): H 8.102 8.102 7.998 0.104 RESID 79 (L): N 119.773 119.773 117.597 2.176 RESID 79 (L): HA 4.104 4.104 4.094 0.010 RESID 79 (L): C 176.850 176.850 178.902 -2.052 RESID 79 (L): CA 54.960 54.960 58.333 -3.373 RESID 79 (L): CB 38.857 38.857 41.108 -2.252 RESID 79 (L): H 8.258 8.258 8.172 0.086 RESID 80 (E): N 120.071 120.071 120.534 -0.463 RESID 80 (E): C 176.285 176.285 178.664 -2.379 RESID 80 (E): H 8.008 8.008 8.164 -0.156 RESID 81 (E): HA 4.107 4.107 4.016 0.091 RESID 81 (E): C 176.065 176.065 179.049 -2.984 RESID 81 (E): CA 56.373 56.373 59.444 -3.071 RESID 81 (E): CB 26.969 26.969 29.222 -2.253 RESID 82 (K): HA 4.174 4.174 4.107 0.067 RESID 82 (K): C 176.261 176.261 179.241 -2.980 RESID 82 (K): CA 55.453 55.453 58.300 -2.848 RESID 82 (K): CB 27.001 27.001 32.085 -5.084 RESID 83 (R): N 119.231 119.231 119.922 -0.691 RESID 83 (R): HA 4.180 4.180 4.203 -0.023 RESID 83 (R): C 175.033 175.033 178.101 -3.068 RESID 83 (R): CA 55.588 55.588 57.726 -2.138 RESID 83 (R): CB 27.996 27.996 30.023 -2.027 RESID 83 (R): H 7.992 7.992 7.783 0.209 RESID 84 (R): N 118.933 118.933 118.405 0.528 RESID 84 (R): HA 4.263 4.263 4.139 0.124 RESID 84 (R): C 174.321 174.321 176.655 -2.334 RESID 84 (R): CA 54.578 54.578 58.384 -3.806 RESID 84 (R): CB 28.051 28.051 31.200 -3.149 RESID 84 (R): H 7.934 7.934 8.232 -0.298 RESID 85 (S): N 115.135 115.135 110.526 4.609 RESID 85 (S): HA 4.444 4.444 4.456 -0.012 RESID 85 (S): C 171.547 171.547 173.566 -2.019 RESID 85 (S): CA 56.279 56.279 59.019 -2.740 RESID 85 (S): CB 60.910 60.910 63.425 -2.514 RESID 85 (S): H 7.992 7.992 8.027 -0.035 RESID 86 (R): N 122.081 122.081 123.765 -1.684 RESID 86 (R): HA 4.430 4.430 4.507 -0.077 RESID 86 (R): C 172.480 172.480 175.457 -2.977 RESID 86 (R): CA 53.280 53.280 56.898 -3.618 RESID 86 (R): CB 27.876 27.876 31.079 -3.203 RESID 86 (R): H 7.945 7.945 8.671 -0.726 N HA C CA CB H RESID 3 (R): 0.368 0.035 -2.059 -1.755 -0.381 0.024 RESID 4 (K): 1.991 -0.036 -1.526 -4.224 -2.527 0.741 RESID 5 (G): 1.197 ----- -1.823 -1.313 ----- -0.165 RESID 6 (W): -2.540 0.137 -2.187 -1.342 -2.474 0.145 RESID 7 (H): 1.471 -0.515 -3.151 -4.245 -1.549 -0.744 RESID 8 (E): -3.305 -0.101 -3.038 -1.958 -2.943 -0.228 RESID 9 (H): -2.575 0.195 -2.102 -3.755 -2.968 -0.503 RESID 10 (V): 0.387 0.045 -2.831 -1.416 -2.869 0.403 RESID 11 (T): -4.701 -0.018 -2.636 -3.272 -1.909 -0.613 RESID 12 (Q): -1.686 -0.134 -2.215 -3.828 -2.784 0.032 RESID 13 (D): -0.681 0.003 -2.677 -2.614 -2.008 -0.285 RESID 14 (L): 1.114 0.199 -1.889 -2.255 -2.847 0.253 RESID 15 (R): -0.223 -0.170 -2.764 -1.710 -1.729 -0.416 RESID 16 (S): -1.830 -0.114 -1.414 -2.270 -3.179 -0.252 RESID 17 (H): -1.063 0.135 -2.664 -3.404 -3.061 0.088 RESID 18 (L): 1.453 -0.140 -2.619 -2.227 -3.150 0.224 RESID 19 (V): -0.385 -0.021 -2.452 -2.370 -2.529 0.022 RESID 20 (H): -2.708 0.176 -2.863 -3.120 -3.220 -0.364 RESID 21 (K): -0.062 0.110 -2.452 -3.139 -3.440 0.249 RESID 22 (L): 0.565 0.003 -3.425 -2.268 -2.011 -0.324 RESID 23 (V): -1.582 -0.157 -2.994 -2.958 -2.937 -0.219 RESID 24 (Q): -1.688 -0.316 -3.831 -2.932 -2.471 0.248 RESID 25 (A): -3.793 -0.061 -3.868 -3.656 -2.242 -0.361 RESID 26 (I): -4.610 0.042 -2.495 -3.352 -2.632 -0.347 RESID 27 (F): 1.211 0.026 ----- -1.535 -3.543 0.135 RESID 28 (P): ----- -0.035 -2.667 -1.688 -1.531 ----- RESID 29 (T): -5.599 0.227 ----- -3.633 -2.514 0.006 RESID 30 (P): ----- -0.182 -2.735 -3.068 -3.277 ----- RESID 31 (D): 1.526 -0.092 ----- -3.253 -5.087 0.317 RESID 32 (P): ----- -0.132 -1.207 -2.651 -2.837 ----- RESID 33 (A): 2.460 -0.135 -3.126 -1.831 -2.722 0.347 RESID 34 (A): -1.012 0.042 -3.139 -3.816 -2.452 0.146 RESID 35 (L): -0.697 -0.038 -1.948 -2.623 -0.339 0.172 RESID 36 (K): 2.519 -0.180 -2.571 -1.447 -3.369 0.427 RESID 37 (D): -1.886 0.013 -3.791 -1.964 -3.749 0.309 RESID 38 (R): -0.908 0.236 -3.095 -3.930 -1.935 -0.165 RESID 39 (R): -0.196 0.145 -2.143 -2.817 -3.085 0.024 RESID 40 (M): -0.887 0.348 -2.045 -4.248 -3.460 0.361 RESID 41 (E): 0.664 0.133 -2.279 -2.159 -1.975 0.203 RESID 42 (N): -1.324 0.099 -2.773 -3.133 -3.483 0.719 RESID 43 (L): 2.405 0.240 -3.401 -2.819 -2.923 0.063 RESID 44 (V): 0.533 -0.281 -2.126 -1.111 -3.032 -0.252 RESID 45 (A): -2.901 0.078 -0.974 -2.701 -2.641 -0.019 RESID 46 (Y): -0.180 0.321 -3.311 -3.231 -2.960 -0.577 RESID 47 (A): 0.906 0.022 -2.906 -2.804 -0.698 0.068 RESID 48 (K): -2.784 0.085 -1.892 -3.134 -2.454 0.390 RESID 49 (K): 3.261 0.086 -2.977 -2.770 -2.806 -0.276 RESID 50 (V): -1.897 0.251 -2.138 -3.982 -2.288 -0.007 RESID 51 (E): 0.383 -0.139 -3.127 -1.178 -3.307 -0.144 RESID 52 (G): -0.015 ----- -2.434 -2.481 ----- -0.078 RESID 53 (D): -0.079 0.085 -1.231 -2.819 -3.656 0.316 RESID 54 (M): 3.429 0.179 -3.623 -3.025 -2.721 0.121 RESID 55 (Y): -0.215 0.486 -2.454 -2.926 -2.278 0.532 RESID 56 (E): -1.851 0.130 -2.812 -2.570 -1.923 -0.023 RESID 57 (S): -2.234 0.108 -1.885 -1.762 -2.050 0.162 RESID 58 (A): 1.670 -0.385 -0.510 -0.804 -4.399 0.598 RESID 59 (N): 2.506 0.291 -2.454 -1.938 -2.921 0.054 RESID 60 (S): -0.559 0.245 -4.896 -1.984 -3.702 0.186 RESID 61 (R): -0.206 -0.892 -3.146 -2.582 -2.253 -0.044 RESID 62 (D): -2.635 -0.219 -2.554 -3.658 -2.940 -0.381 RESID 63 (E): -0.268 -0.012 -3.954 -2.344 ----- 0.177 RESID 64 (Y): 1.117 -0.171 -4.329 -2.873 -2.386 -0.675 RESID 65 (Y): -4.315 0.398 -1.763 -2.137 -2.689 -0.559 RESID 66 (H): -0.516 0.306 -3.129 -4.192 -3.910 0.228 RESID 67 (L): 1.213 -0.131 -0.657 -2.730 -2.193 0.638 RESID 68 (L): 1.253 -0.526 -3.191 -2.323 -1.512 -0.417 RESID 69 (A): -1.467 0.024 -2.585 -2.497 -2.382 -0.035 RESID 70 (E): -0.394 1.415 -0.529 -2.278 -2.293 0.074 RESID 71 (K): -0.737 0.190 -3.819 -3.559 -2.807 0.068 RESID 72 (I): -2.578 -0.316 -2.117 -1.121 -3.365 -0.177 RESID 73 (Y): -0.157 0.103 -1.262 -1.123 -1.473 0.068 RESID 74 (K): -1.988 -0.281 -2.142 -2.376 -1.982 0.041 RESID 75 (I): -1.003 0.063 -2.827 -1.391 -2.170 0.450 RESID 76 (Q): -0.402 -0.001 -2.022 -2.382 -3.324 0.304 RESID 77 (K): 1.364 -0.044 -2.381 -3.434 -2.913 -0.108 RESID 78 (E): -0.760 -0.013 -2.221 -3.366 -3.106 0.104 RESID 79 (L): 2.176 0.010 -2.052 -3.373 -2.252 0.086 RESID 80 (E): -0.463 ----- -2.379 ----- ----- -0.156 RESID 81 (E): ----- 0.091 -2.984 -3.071 -2.253 ----- RESID 82 (K): ----- 0.067 -2.980 -2.848 -5.084 ----- RESID 83 (R): -0.691 -0.023 -3.068 -2.138 -2.027 0.209 RESID 84 (R): 0.528 0.124 -2.334 -3.806 -3.149 -0.298 RESID 85 (S): 4.609 -0.012 -2.019 -2.740 -2.514 -0.035 RESID 86 (R): -1.684 -0.077 -2.977 -3.618 -3.203 -0.726 DATA CS_STAT_INFO N RMS: 1.983 ppm Count: 80 Average Difference: 0.434 +/- 1.947 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 86 Average Difference: -0.023 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 2.676 ppm Count: 82 Average Difference: 2.551 +/- 0.811 ppm DATA CS_STAT_INFO CA RMS: 2.785 ppm Count: 84 Average Difference: 2.653 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 2.795 ppm Count: 81 Average Difference: 2.672 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 80 Average Difference: -0.015 +/- 0.335 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 118.752 0.832 RESID 2 (V): HA 4.209 4.209 4.656 -0.447 RESID 2 (V): C 173.265 173.265 175.105 -1.840 RESID 2 (V): CA 59.306 59.306 60.729 -1.423 RESID 2 (V): CB 30.293 30.293 34.499 -4.206 RESID 2 (V): H 8.548 8.548 8.297 0.251 RESID 3 (R): N 125.487 125.487 124.711 0.776 RESID 3 (R): HA 4.426 4.426 4.627 -0.201 RESID 3 (R): C 173.364 173.364 175.371 -2.007 RESID 3 (R): CA 53.333 53.333 55.221 -1.888 RESID 3 (R): CB 28.043 28.043 30.184 -2.141 RESID 3 (R): H 8.544 8.544 8.406 0.138 RESID 4 (K): N 122.802 122.802 123.554 -0.752 RESID 4 (K): HA 4.322 4.322 4.394 -0.072 RESID 4 (K): C 174.886 174.886 176.695 -1.809 RESID 4 (K): CA 51.775 51.775 55.984 -4.209 RESID 4 (K): CB 30.974 30.974 33.826 -2.852 RESID 4 (K): H 8.078 8.078 8.317 -0.239 RESID 5 (G): N 112.276 112.276 110.448 1.828 RESID 5 (G): C 173.904 173.904 175.413 -1.509 RESID 5 (G): CA 44.723 44.723 45.902 -1.179 RESID 5 (G): H 8.757 8.757 8.869 -0.112 RESID 6 (W): N 118.654 118.654 118.971 -0.317 RESID 6 (W): HA 4.554 4.554 4.656 -0.102 RESID 6 (W): C 175.181 175.181 177.091 -1.910 RESID 6 (W): CA 55.224 55.224 56.124 -0.900 RESID 6 (W): CB 25.139 25.139 27.896 -2.757 RESID 6 (W): H 7.960 7.960 7.818 0.142 RESID 7 (H): N 119.803 119.803 122.812 -3.009 RESID 7 (H): HA 3.553 3.553 4.037 -0.484 RESID 7 (H): C 174.217 174.217 176.096 -1.879 RESID 7 (H): CA 53.862 53.862 60.229 -6.367 RESID 7 (H): CB 27.385 27.385 29.914 -2.529 RESID 7 (H): H 6.987 6.987 7.560 -0.573 RESID 8 (E): N 116.366 116.366 115.968 0.398 RESID 8 (E): HA 4.012 4.012 4.272 -0.260 RESID 8 (E): C 174.029 174.029 176.881 -2.852 RESID 8 (E): CA 55.341 55.341 57.255 -1.914 RESID 8 (E): CB 26.724 26.724 29.778 -3.054 RESID 8 (E): H 7.632 7.632 7.745 -0.113 RESID 9 (H): N 113.514 113.514 116.024 -2.510 RESID 9 (H): HA 4.914 4.914 4.767 0.147 RESID 9 (H): C 171.776 171.776 174.783 -3.007 RESID 9 (H): CA 52.450 52.450 57.295 -4.845 RESID 9 (H): CB 28.127 28.127 32.653 -4.526 RESID 9 (H): H 7.566 7.566 8.010 -0.444 RESID 10 (V): N 120.591 120.591 122.150 -1.559 RESID 10 (V): HA 4.578 4.578 4.403 0.175 RESID 10 (V): C 171.768 171.768 174.814 -3.046 RESID 10 (V): CA 59.230 59.230 60.780 -1.550 RESID 10 (V): CB 30.654 30.654 32.798 -2.144 RESID 10 (V): H 7.546 7.546 7.511 0.035 RESID 11 (T): N 115.204 115.204 123.963 -8.759 RESID 11 (T): HA 4.624 4.624 4.526 0.098 RESID 11 (T): C 172.750 172.750 175.309 -2.559 RESID 11 (T): CA 57.381 57.381 61.809 -4.428 RESID 11 (T): CB 68.391 68.391 70.440 -2.049 RESID 11 (T): H 7.565 7.565 8.431 -0.866 RESID 12 (Q): N 120.246 120.246 124.295 -4.049 RESID 12 (Q): HA 3.865 3.865 3.919 -0.054 RESID 12 (Q): C 175.328 175.328 177.415 -2.087 RESID 12 (Q): CA 56.052 56.052 60.442 -4.390 RESID 12 (Q): CB 25.333 25.333 28.465 -3.132 RESID 12 (Q): H 8.935 8.935 8.979 -0.044 RESID 13 (D): N 117.843 117.843 118.767 -0.924 RESID 13 (D): HA 4.379 4.379 4.438 -0.059 RESID 13 (D): C 175.696 175.696 178.389 -2.693 RESID 13 (D): CA 54.399 54.399 57.480 -3.081 RESID 13 (D): CB 37.521 37.521 40.205 -2.683 RESID 13 (D): H 8.422 8.422 8.807 -0.385 RESID 14 (L): N 122.835 122.835 120.872 1.963 RESID 14 (L): HA 4.315 4.315 4.259 0.056 RESID 14 (L): C 176.384 176.384 177.976 -1.592 RESID 14 (L): CA 55.413 55.413 57.997 -2.584 RESID 14 (L): CB 38.916 38.916 41.810 -2.894 RESID 14 (L): H 7.653 7.653 7.708 -0.055 RESID 15 (R): N 118.184 118.184 118.838 -0.654 RESID 15 (R): HA 4.089 4.089 4.388 -0.299 RESID 15 (R): C 176.261 176.261 178.944 -2.683 RESID 15 (R): CA 57.573 57.573 59.294 -1.721 RESID 15 (R): CB 27.720 27.720 29.550 -1.830 RESID 15 (R): H 7.844 7.844 8.533 -0.689 RESID 16 (S): N 112.715 112.715 114.872 -2.157 RESID 16 (S): HA 4.140 4.140 4.301 -0.161 RESID 16 (S): C 174.640 174.640 176.616 -1.976 RESID 16 (S): CA 58.907 58.907 60.913 -2.006 RESID 16 (S): CB 60.023 60.023 62.890 -2.867 RESID 16 (S): H 8.439 8.439 8.634 -0.195 RESID 17 (H): N 121.920 121.920 123.194 -1.274 RESID 17 (H): HA 4.536 4.536 4.478 0.058 RESID 17 (H): C 174.763 174.763 177.384 -2.621 RESID 17 (H): CA 56.575 56.575 60.040 -3.465 RESID 17 (H): CB 26.721 26.721 29.838 -3.117 RESID 17 (H): H 8.054 8.054 8.011 0.043 RESID 18 (L): N 121.436 121.436 120.487 0.949 RESID 18 (L): HA 4.033 4.033 4.033 -0.000 RESID 18 (L): C 176.457 176.457 179.082 -2.625 RESID 18 (L): CA 55.367 55.367 58.012 -2.645 RESID 18 (L): CB 37.763 37.763 40.919 -3.156 RESID 18 (L): H 8.293 8.293 8.178 0.115 RESID 19 (V): N 119.696 119.696 119.689 0.007 RESID 19 (V): HA 3.472 3.472 3.572 -0.100 RESID 19 (V): C 175.131 175.131 177.818 -2.687 RESID 19 (V): CA 64.947 64.947 66.934 -1.987 RESID 19 (V): CB 28.784 28.784 30.621 -1.837 RESID 19 (V): H 8.353 8.353 8.432 -0.079 RESID 20 (H): N 116.899 116.899 120.171 -3.272 RESID 20 (H): HA 4.276 4.276 4.017 0.259 RESID 20 (H): C 174.567 174.567 177.551 -2.984 RESID 20 (H): CA 56.968 56.968 60.319 -3.351 RESID 20 (H): CB 26.581 26.581 29.817 -3.236 RESID 20 (H): H 7.902 7.902 8.460 -0.558 RESID 21 (K): N 119.225 119.225 118.993 0.232 RESID 21 (K): HA 3.989 3.989 3.716 0.273 RESID 21 (K): C 176.580 176.580 178.978 -2.398 RESID 21 (K): CA 55.995 55.995 59.250 -3.255 RESID 21 (K): CB 29.017 29.017 32.317 -3.300 RESID 21 (K): H 8.118 8.118 8.047 0.071 RESID 22 (L): N 121.345 121.345 120.654 0.691 RESID 22 (L): HA 3.993 3.993 3.915 0.078 RESID 22 (L): C 175.377 175.377 178.945 -3.568 RESID 22 (L): CA 55.995 55.995 58.226 -2.231 RESID 22 (L): CB 39.665 39.665 41.621 -1.956 RESID 22 (L): H 8.089 8.089 8.153 -0.064 RESID 23 (V): N 117.934 117.934 119.657 -1.723 RESID 23 (V): HA 3.472 3.472 3.639 -0.167 RESID 23 (V): C 174.960 174.960 178.208 -3.248 RESID 23 (V): CA 64.795 64.795 67.439 -2.644 RESID 23 (V): CB 28.782 28.782 31.580 -2.798 RESID 23 (V): H 8.064 8.064 8.276 -0.212 RESID 24 (Q): N 116.195 116.195 117.985 -1.790 RESID 24 (Q): HA 4.006 4.006 4.114 -0.108 RESID 24 (Q): C 174.419 174.419 178.236 -3.817 RESID 24 (Q): CA 55.338 55.338 58.372 -3.034 RESID 24 (Q): CB 26.172 26.172 28.210 -2.038 RESID 24 (Q): H 8.031 8.031 8.177 -0.146 RESID 25 (A): N 119.206 119.206 121.599 -2.393 RESID 25 (A): HA 4.168 4.168 4.190 -0.022 RESID 25 (A): C 175.549 175.549 179.748 -4.199 RESID 25 (A): CA 51.133 51.133 54.529 -3.397 RESID 25 (A): CB 16.264 16.264 18.664 -2.400 RESID 25 (A): H 7.604 7.604 8.164 -0.560 RESID 26 (I): N 114.074 114.074 118.647 -4.573 RESID 26 (I): HA 3.920 3.920 3.884 0.036 RESID 26 (I): C 172.529 172.529 174.977 -2.448 RESID 26 (I): CA 60.102 60.102 63.117 -3.015 RESID 26 (I): CB 36.440 36.440 38.805 -2.365 RESID 26 (I): H 7.542 7.542 7.876 -0.334 RESID 27 (F): N 120.068 120.068 120.579 -0.511 RESID 27 (F): HA 4.934 4.934 4.899 0.035 RESID 27 (F): CA 52.372 52.372 53.289 -0.917 RESID 27 (F): CB 37.499 37.499 41.538 -4.038 RESID 27 (F): H 8.164 8.164 8.012 0.152 RESID 28 (P): HA 4.544 4.544 4.378 0.166 RESID 28 (P): C 174.518 174.518 176.501 -1.983 RESID 28 (P): CA 61.110 61.110 62.770 -1.660 RESID 28 (P): CB 29.111 29.111 30.977 -1.866 RESID 29 (T): N 114.499 114.499 120.064 -5.565 RESID 29 (T): HA 4.608 4.608 3.581 1.027 RESID 29 (T): CA 55.840 55.840 59.285 -3.445 RESID 29 (T): CB 67.211 67.211 69.748 -2.537 RESID 29 (T): H 7.930 7.930 7.834 0.096 RESID 30 (P): HA 4.364 4.364 4.545 -0.181 RESID 30 (P): C 173.437 173.437 175.715 -2.278 RESID 30 (P): CA 60.692 60.692 63.418 -2.726 RESID 30 (P): CB 29.114 29.114 32.429 -3.315 RESID 31 (D): N 120.184 120.184 117.793 2.391 RESID 31 (D): HA 4.949 4.949 4.931 0.018 RESID 31 (D): CA 48.694 48.694 52.002 -3.308 RESID 31 (D): CB 39.143 39.143 43.207 -4.064 RESID 31 (D): H 7.961 7.961 7.570 0.391 RESID 32 (P): HA 4.272 4.272 4.322 -0.050 RESID 32 (P): C 175.328 175.328 177.311 -1.983 RESID 32 (P): CA 61.901 61.901 64.808 -2.907 RESID 32 (P): CB 29.248 29.248 31.978 -2.730 RESID 33 (A): N 120.566 120.566 120.037 0.529 RESID 33 (A): HA 4.210 4.210 4.338 -0.128 RESID 33 (A): C 176.187 176.187 179.217 -3.030 RESID 33 (A): CA 50.893 50.893 53.636 -2.743 RESID 33 (A): CB 15.658 15.658 17.999 -2.341 RESID 33 (A): H 8.274 8.274 8.792 -0.518 RESID 34 (A): N 120.927 120.927 121.473 -0.546 RESID 34 (A): HA 4.304 4.304 4.340 -0.036 RESID 34 (A): C 175.598 175.598 178.841 -3.243 RESID 34 (A): CA 50.483 50.483 54.075 -3.592 RESID 34 (A): CB 16.254 16.254 18.864 -2.610 RESID 34 (A): H 7.789 7.789 7.787 0.002 RESID 35 (L): N 117.437 117.437 118.260 -0.823 RESID 35 (L): HA 4.208 4.208 4.362 -0.154 RESID 35 (L): C 174.935 174.935 176.939 -2.004 RESID 35 (L): CA 53.227 53.227 55.819 -2.592 RESID 35 (L): CB 40.532 40.532 41.594 -1.062 RESID 35 (L): H 7.631 7.631 7.590 0.041 RESID 36 (K): N 118.675 118.675 116.433 2.242 RESID 36 (K): HA 4.323 4.323 4.525 -0.202 RESID 36 (K): C 173.609 173.609 176.064 -2.455 RESID 36 (K): CA 53.576 53.576 55.006 -1.430 RESID 36 (K): CB 29.871 29.871 33.125 -3.254 RESID 36 (K): H 7.809 7.809 7.416 0.393 RESID 37 (D): N 119.985 119.985 122.014 -2.029 RESID 37 (D): HA 4.609 4.609 4.557 0.052 RESID 37 (D): C 174.198 174.198 177.367 -3.169 RESID 37 (D): CA 51.455 51.455 53.661 -2.206 RESID 37 (D): CB 39.301 39.301 43.224 -3.923 RESID 37 (D): H 7.844 7.844 7.491 0.353 RESID 38 (R): N 122.013 122.013 120.850 1.163 RESID 38 (R): HA 4.254 4.254 4.065 0.189 RESID 38 (R): C 174.665 174.665 178.497 -3.832 RESID 38 (R): CA 54.613 54.613 58.505 -3.892 RESID 38 (R): CB 27.679 27.679 29.778 -2.099 RESID 38 (R): H 8.467 8.467 8.525 -0.058 RESID 39 (R): N 119.444 119.444 120.301 -0.857 RESID 39 (R): HA 4.205 4.205 4.005 0.200 RESID 39 (R): C 175.721 175.721 177.393 -1.672 RESID 39 (R): CA 55.600 55.600 58.849 -3.249 RESID 39 (R): CB 26.961 26.961 29.813 -2.852 RESID 39 (R): H 8.532 8.532 8.765 -0.233 RESID 40 (M): N 118.425 118.425 118.317 0.108 RESID 40 (M): HA 4.450 4.450 4.104 0.346 RESID 40 (M): C 175.008 175.008 177.310 -2.302 RESID 40 (M): CA 53.438 53.438 57.234 -3.796 RESID 40 (M): CB 28.651 28.651 31.841 -3.191 RESID 40 (M): H 8.196 8.196 7.925 0.271 RESID 41 (E): N 119.303 119.303 118.683 0.620 RESID 41 (E): HA 4.011 4.011 3.945 0.066 RESID 41 (E): C 176.580 176.580 178.669 -2.089 RESID 41 (E): CA 57.107 57.107 59.758 -2.651 RESID 41 (E): CB 26.533 26.533 28.042 -1.509 RESID 41 (E): H 8.244 8.244 8.088 0.156 RESID 42 (N): N 117.737 117.737 118.214 -0.477 RESID 42 (N): HA 4.603 4.603 4.526 0.077 RESID 42 (N): C 174.812 174.812 177.439 -2.627 RESID 42 (N): CA 52.865 52.865 55.837 -2.972 RESID 42 (N): CB 35.088 35.088 38.268 -3.180 RESID 42 (N): H 8.258 8.258 7.438 0.820 RESID 43 (L): N 122.870 122.870 120.733 2.137 RESID 43 (L): HA 4.233 4.233 4.049 0.184 RESID 43 (L): C 175.745 175.745 179.097 -3.352 RESID 43 (L): CA 55.147 55.147 58.002 -2.855 RESID 43 (L): CB 38.933 38.933 41.885 -2.952 RESID 43 (L): H 7.905 7.905 7.857 0.048 RESID 44 (V): N 119.731 119.731 119.308 0.423 RESID 44 (V): HA 3.521 3.521 3.810 -0.289 RESID 44 (V): C 174.837 174.837 177.280 -2.443 RESID 44 (V): CA 64.133 64.133 64.779 -0.646 RESID 44 (V): CB 28.830 28.830 31.474 -2.644 RESID 44 (V): H 8.367 8.367 8.649 -0.282 RESID 45 (A): N 120.681 120.681 123.812 -3.131 RESID 45 (A): HA 4.085 4.085 4.021 0.064 RESID 45 (A): C 178.176 178.176 179.206 -1.030 RESID 45 (A): CA 52.667 52.667 55.367 -2.700 RESID 45 (A): CB 15.185 15.185 17.893 -2.708 RESID 45 (A): H 7.887 7.887 8.045 -0.158 RESID 46 (Y): N 120.087 120.087 120.296 -0.209 RESID 46 (Y): HA 4.325 4.325 3.996 0.329 RESID 46 (Y): C 173.977 173.977 177.250 -3.273 RESID 46 (Y): CA 58.207 58.207 61.526 -3.319 RESID 46 (Y): CB 35.345 35.345 38.330 -2.985 RESID 46 (Y): H 7.948 7.948 8.403 -0.455 RESID 47 (A): N 122.205 122.205 121.502 0.703 RESID 47 (A): HA 3.768 3.768 3.703 0.065 RESID 47 (A): C 176.261 176.261 179.265 -3.004 RESID 47 (A): CA 52.425 52.425 55.370 -2.945 RESID 47 (A): CB 17.550 17.550 18.248 -0.698 RESID 47 (A): H 8.554 8.554 8.407 0.147 RESID 48 (K): N 116.038 116.038 118.623 -2.585 RESID 48 (K): HA 4.057 4.057 3.955 0.102 RESID 48 (K): C 177.390 177.390 179.143 -1.753 RESID 48 (K): CA 56.600 56.600 59.839 -3.239 RESID 48 (K): CB 30.002 30.002 32.434 -2.432 RESID 48 (K): H 8.688 8.688 8.421 0.267 RESID 49 (K): N 123.286 123.286 119.320 3.966 RESID 49 (K): HA 4.109 4.109 4.028 0.081 RESID 49 (K): C 176.040 176.040 178.880 -2.840 RESID 49 (K): CA 56.413 56.413 59.540 -3.127 RESID 49 (K): CB 29.309 29.309 31.997 -2.688 RESID 49 (K): H 7.787 7.787 8.143 -0.356 RESID 50 (V): N 119.334 119.334 121.444 -2.110 RESID 50 (V): HA 3.763 3.763 3.509 0.254 RESID 50 (V): C 175.770 175.770 177.784 -2.014 RESID 50 (V): CA 63.103 63.103 66.817 -3.714 RESID 50 (V): CB 28.798 28.798 31.363 -2.565 RESID 50 (V): H 8.138 8.138 8.177 -0.039 RESID 51 (E): N 120.288 120.288 120.052 0.236 RESID 51 (E): HA 3.912 3.912 4.068 -0.156 RESID 51 (E): C 175.942 175.942 179.238 -3.296 RESID 51 (E): CA 58.680 58.680 59.765 -1.085 RESID 51 (E): CB 26.016 26.016 29.281 -3.265 RESID 51 (E): H 8.525 8.525 8.538 -0.013 RESID 52 (G): N 106.799 106.799 107.205 -0.406 RESID 52 (G): C 173.904 173.904 176.051 -2.147 RESID 52 (G): CA 44.610 44.610 47.259 -2.649 RESID 52 (G): H 8.136 8.136 8.480 -0.344 RESID 53 (D): N 122.458 122.458 122.819 -0.361 RESID 53 (D): HA 4.610 4.610 4.429 0.181 RESID 53 (D): C 177.292 177.292 179.009 -1.717 RESID 53 (D): CA 54.276 54.276 57.537 -3.261 RESID 53 (D): CB 37.403 37.403 41.041 -3.638 RESID 53 (D): H 8.216 8.216 7.920 0.296 RESID 54 (M): N 120.917 120.917 118.126 2.791 RESID 54 (M): HA 4.448 4.448 4.270 0.178 RESID 54 (M): C 174.984 174.984 178.422 -3.438 RESID 54 (M): CA 55.931 55.931 59.035 -3.103 RESID 54 (M): CB 29.526 29.526 32.161 -2.635 RESID 54 (M): H 8.160 8.160 8.032 0.128 RESID 55 (Y): N 121.289 121.289 121.741 -0.452 RESID 55 (Y): HA 4.372 4.372 3.895 0.477 RESID 55 (Y): C 175.205 175.205 177.840 -2.635 RESID 55 (Y): CA 59.261 59.261 62.024 -2.763 RESID 55 (Y): CB 36.197 36.197 38.622 -2.425 RESID 55 (Y): H 9.332 9.332 8.673 0.659 RESID 56 (E): N 114.558 114.558 117.400 -2.842 RESID 56 (E): HA 4.303 4.303 4.178 0.125 RESID 56 (E): C 175.500 175.500 178.897 -3.397 RESID 56 (E): CA 55.307 55.307 59.219 -3.912 RESID 56 (E): CB 27.416 27.416 29.849 -2.433 RESID 56 (E): H 8.026 8.026 8.572 -0.546 RESID 57 (S): N 112.751 112.751 116.027 -3.276 RESID 57 (S): HA 4.438 4.438 4.397 0.041 RESID 57 (S): C 172.701 172.701 174.484 -1.783 RESID 57 (S): CA 57.594 57.594 60.410 -2.816 RESID 57 (S): CB 61.623 61.623 63.610 -1.987 RESID 57 (S): H 8.012 8.012 7.971 0.041 RESID 58 (A): N 123.837 123.837 123.650 0.187 RESID 58 (A): HA 4.245 4.245 4.388 -0.143 RESID 58 (A): C 175.377 175.377 176.137 -0.760 RESID 58 (A): CA 50.053 50.053 51.560 -1.507 RESID 58 (A): CB 16.741 16.741 20.509 -3.768 RESID 58 (A): H 8.210 8.210 7.780 0.430 RESID 59 (N): N 117.387 117.387 117.622 -0.235 RESID 59 (N): HA 5.111 5.111 5.039 0.072 RESID 59 (N): C 171.375 171.375 173.552 -2.177 RESID 59 (N): CA 50.683 50.683 53.208 -2.525 RESID 59 (N): CB 37.456 37.456 39.907 -2.451 RESID 59 (N): H 9.204 9.204 9.418 -0.214 RESID 60 (S): N 111.454 111.454 112.465 -1.011 RESID 60 (S): HA 3.777 3.777 3.644 0.133 RESID 60 (S): C 169.239 169.239 173.347 -4.108 RESID 60 (S): CA 53.783 53.783 56.092 -2.308 RESID 60 (S): CB 62.290 62.290 65.092 -2.802 RESID 60 (S): H 6.938 6.938 6.890 0.048 RESID 61 (R): N 121.891 121.891 121.592 0.299 RESID 61 (R): HA 3.264 3.264 3.984 -0.720 RESID 61 (R): C 174.346 174.346 177.671 -3.325 RESID 61 (R): CA 56.196 56.196 58.707 -2.511 RESID 61 (R): CB 27.429 27.429 29.631 -2.202 RESID 61 (R): H 8.712 8.712 8.681 0.031 RESID 62 (D): N 116.930 116.930 119.651 -2.721 RESID 62 (D): HA 4.382 4.382 4.248 0.134 RESID 62 (D): C 176.040 176.040 177.960 -1.920 RESID 62 (D): CA 54.560 54.560 58.092 -3.532 RESID 62 (D): CB 37.727 37.727 40.404 -2.677 RESID 62 (D): H 8.158 8.158 8.578 -0.420 RESID 63 (E): N 121.169 121.169 121.017 0.152 RESID 63 (E): HA 4.020 4.020 3.960 0.060 RESID 63 (E): C 174.370 174.370 178.366 -3.996 RESID 63 (E): CA 56.967 56.967 59.324 -2.357 RESID 63 (E): H 7.812 7.812 7.466 0.346 RESID 64 (Y): N 121.536 121.536 120.504 1.032 RESID 64 (Y): HA 4.010 4.010 4.119 -0.109 RESID 64 (Y): C 173.315 173.315 177.569 -4.254 RESID 64 (Y): CA 58.106 58.106 60.966 -2.860 RESID 64 (Y): CB 36.026 36.026 38.196 -2.170 RESID 64 (Y): H 7.380 7.380 8.015 -0.635 RESID 65 (Y): N 115.653 115.653 119.970 -4.317 RESID 65 (Y): HA 3.994 3.994 3.546 0.448 RESID 65 (Y): C 176.089 176.089 177.469 -1.380 RESID 65 (Y): CA 58.106 58.106 60.675 -2.568 RESID 65 (Y): CB 35.063 35.063 37.918 -2.855 RESID 65 (Y): H 8.125 8.125 8.566 -0.441 RESID 66 (H): N 117.920 117.920 119.013 -1.093 RESID 66 (H): HA 4.313 4.313 4.376 -0.063 RESID 66 (H): C 174.370 174.370 177.320 -2.950 RESID 66 (H): CA 56.954 56.954 60.506 -3.552 RESID 66 (H): CB 26.053 26.053 30.640 -4.587 RESID 66 (H): H 8.284 8.284 8.138 0.146 RESID 67 (L): N 120.715 120.715 118.541 2.174 RESID 67 (L): HA 4.012 4.012 4.085 -0.073 RESID 67 (L): C 178.004 178.004 178.773 -0.769 RESID 67 (L): CA 55.247 55.247 58.069 -2.822 RESID 67 (L): CB 39.051 39.051 41.311 -2.260 RESID 67 (L): H 9.048 9.048 8.363 0.685 RESID 68 (L): N 120.455 120.455 119.094 1.361 RESID 68 (L): HA 3.877 3.877 4.433 -0.556 RESID 68 (L): C 175.426 175.426 178.593 -3.167 RESID 68 (L): CA 55.107 55.107 57.310 -2.203 RESID 68 (L): CB 39.147 39.147 40.724 -1.577 RESID 68 (L): H 7.854 7.854 8.015 -0.161 RESID 69 (A): N 120.770 120.770 122.631 -1.861 RESID 69 (A): HA 3.897 3.897 3.843 0.054 RESID 69 (A): C 177.341 177.341 179.531 -2.190 RESID 69 (A): CA 52.600 52.600 55.307 -2.707 RESID 69 (A): CB 15.404 15.404 18.019 -2.615 RESID 69 (A): H 8.151 8.151 8.519 -0.368 RESID 70 (E): N 117.527 117.527 118.009 -0.482 RESID 70 (E): HA 4.067 4.067 3.831 0.236 RESID 70 (E): C 177.931 177.931 178.930 -0.999 RESID 70 (E): CA 56.405 56.405 59.416 -3.011 RESID 70 (E): CB 27.008 27.008 29.284 -2.276 RESID 70 (E): H 8.299 8.299 8.211 0.088 RESID 71 (K): N 119.753 119.753 120.329 -0.576 RESID 71 (K): HA 4.188 4.188 4.142 0.046 RESID 71 (K): C 174.960 174.960 178.996 -4.036 RESID 71 (K): CA 55.184 55.184 58.830 -3.646 RESID 71 (K): CB 28.987 28.987 31.848 -2.861 RESID 71 (K): H 7.921 7.921 7.737 0.184 RESID 72 (I): N 118.881 118.881 121.020 -2.139 RESID 72 (I): HA 3.511 3.511 3.764 -0.253 RESID 72 (I): C 174.518 174.518 176.696 -2.178 RESID 72 (I): CA 63.283 63.283 64.335 -1.052 RESID 72 (I): CB 35.069 35.069 38.103 -3.034 RESID 72 (I): H 8.239 8.239 8.330 -0.091 RESID 73 (Y): N 118.976 118.976 120.881 -1.905 RESID 73 (Y): HA 4.308 4.308 3.900 0.408 RESID 73 (Y): C 175.672 175.672 176.876 -1.204 RESID 73 (Y): CA 58.207 58.207 62.060 -3.853 RESID 73 (Y): CB 35.287 35.287 38.203 -2.917 RESID 73 (Y): H 7.954 7.954 8.394 -0.440 RESID 74 (K): N 118.853 118.853 118.676 0.177 RESID 74 (K): HA 3.889 3.889 3.856 0.033 RESID 74 (K): C 176.826 176.826 179.048 -2.222 RESID 74 (K): CA 57.000 57.000 59.268 -2.268 RESID 74 (K): CB 29.969 29.969 32.053 -2.084 RESID 74 (K): H 8.227 8.227 8.055 0.172 RESID 75 (I): N 120.671 120.671 121.962 -1.291 RESID 75 (I): HA 3.795 3.795 3.676 0.119 RESID 75 (I): C 175.131 175.131 177.881 -2.750 RESID 75 (I): CA 62.428 62.428 64.058 -1.630 RESID 75 (I): CB 35.443 35.443 37.617 -2.174 RESID 75 (I): H 8.361 8.361 7.917 0.444 RESID 76 (Q): N 118.685 118.685 119.153 -0.468 RESID 76 (Q): HA 3.996 3.996 3.902 0.094 RESID 76 (Q): C 176.580 176.580 178.563 -1.983 RESID 76 (Q): CA 56.813 56.813 59.288 -2.475 RESID 76 (Q): CB 25.469 25.469 28.597 -3.128 RESID 76 (Q): H 8.369 8.369 8.310 0.059 RESID 77 (K): N 119.639 119.639 117.305 2.334 RESID 77 (K): HA 4.028 4.028 3.969 0.059 RESID 77 (K): C 176.359 176.359 178.917 -2.558 RESID 77 (K): CA 55.760 55.760 59.139 -3.380 RESID 77 (K): CB 29.093 29.093 31.742 -2.649 RESID 77 (K): H 8.205 8.205 7.764 0.441 RESID 78 (E): N 120.496 120.496 120.853 -0.357 RESID 78 (E): HA 4.090 4.090 4.043 0.047 RESID 78 (E): C 176.678 176.678 178.887 -2.209 RESID 78 (E): CA 56.173 56.173 59.168 -2.995 RESID 78 (E): CB 26.691 26.691 29.314 -2.623 RESID 78 (E): H 8.102 8.102 7.806 0.296 RESID 79 (L): N 119.773 119.773 117.768 2.005 RESID 79 (L): HA 4.104 4.104 4.146 -0.042 RESID 79 (L): C 176.850 176.850 179.463 -2.613 RESID 79 (L): CA 54.960 54.960 58.499 -3.539 RESID 79 (L): CB 38.857 38.857 41.266 -2.409 RESID 79 (L): H 8.258 8.258 8.130 0.128 RESID 80 (E): N 120.071 120.071 120.885 -0.814 RESID 80 (E): C 176.285 176.285 178.892 -2.607 RESID 80 (E): H 8.008 8.008 8.246 -0.238 RESID 81 (E): HA 4.107 4.107 4.027 0.080 RESID 81 (E): C 176.065 176.065 179.140 -3.075 RESID 81 (E): CA 56.373 56.373 59.184 -2.812 RESID 81 (E): CB 26.969 26.969 29.367 -2.398 RESID 82 (K): HA 4.174 4.174 4.100 0.074 RESID 82 (K): C 176.261 176.261 179.157 -2.896 RESID 82 (K): CA 55.453 55.453 58.333 -2.880 RESID 82 (K): CB 27.001 27.001 32.040 -5.039 RESID 83 (R): N 119.231 119.231 119.968 -0.737 RESID 83 (R): HA 4.180 4.180 4.213 -0.033 RESID 83 (R): C 175.033 175.033 178.287 -3.254 RESID 83 (R): CA 55.588 55.588 57.783 -2.195 RESID 83 (R): CB 27.996 27.996 30.036 -2.040 RESID 83 (R): H 7.992 7.992 7.896 0.096 RESID 84 (R): N 118.933 118.933 118.729 0.204 RESID 84 (R): HA 4.263 4.263 4.136 0.127 RESID 84 (R): C 174.321 174.321 176.408 -2.087 RESID 84 (R): CA 54.578 54.578 57.607 -3.029 RESID 84 (R): CB 28.051 28.051 30.749 -2.698 RESID 84 (R): H 7.934 7.934 8.062 -0.128 RESID 85 (S): N 115.135 115.135 112.081 3.054 RESID 85 (S): HA 4.444 4.444 4.378 0.066 RESID 85 (S): C 171.547 171.547 174.464 -2.917 RESID 85 (S): CA 56.279 56.279 59.085 -2.806 RESID 85 (S): CB 60.910 60.910 62.602 -1.692 RESID 85 (S): H 7.992 7.992 8.006 -0.014 RESID 86 (R): N 122.081 122.081 123.744 -1.663 RESID 86 (R): HA 4.430 4.430 4.455 -0.025 RESID 86 (R): C 172.480 172.480 176.070 -3.590 RESID 86 (R): CA 53.280 53.280 56.202 -2.922 RESID 86 (R): CB 27.876 27.876 30.834 -2.958 RESID 86 (R): H 7.945 7.945 8.148 -0.203 N HA C CA CB H RESID 3 (R): 0.776 -0.201 -2.007 -1.888 -2.141 0.138 RESID 4 (K): -0.752 -0.072 -1.809 -4.209 -2.852 -0.239 RESID 5 (G): 1.828 ----- -1.509 -1.179 ----- -0.112 RESID 6 (W): -0.317 -0.102 -1.910 -0.900 -2.757 0.142 RESID 7 (H): -3.009 -0.484 -1.879 -6.367 -2.529 -0.573 RESID 8 (E): 0.398 -0.260 -2.852 -1.914 -3.054 -0.113 RESID 9 (H): -2.510 0.147 -3.007 -4.845 -4.526 -0.444 RESID 10 (V): -1.559 0.175 -3.046 -1.550 -2.144 0.035 RESID 11 (T): -8.759 0.098 -2.559 -4.428 -2.049 -0.866 RESID 12 (Q): -4.049 -0.054 -2.087 -4.390 -3.132 -0.044 RESID 13 (D): -0.924 -0.059 -2.693 -3.081 -2.683 -0.385 RESID 14 (L): 1.963 0.056 -1.592 -2.584 -2.894 -0.055 RESID 15 (R): -0.654 -0.299 -2.683 -1.721 -1.830 -0.689 RESID 16 (S): -2.157 -0.161 -1.976 -2.006 -2.867 -0.195 RESID 17 (H): -1.274 0.058 -2.621 -3.465 -3.117 0.043 RESID 18 (L): 0.949 -0.000 -2.625 -2.645 -3.156 0.115 RESID 19 (V): 0.007 -0.100 -2.687 -1.987 -1.837 -0.079 RESID 20 (H): -3.272 0.259 -2.984 -3.351 -3.236 -0.558 RESID 21 (K): 0.232 0.273 -2.398 -3.255 -3.300 0.071 RESID 22 (L): 0.691 0.078 -3.568 -2.231 -1.956 -0.064 RESID 23 (V): -1.723 -0.167 -3.248 -2.644 -2.798 -0.212 RESID 24 (Q): -1.790 -0.108 -3.817 -3.034 -2.038 -0.146 RESID 25 (A): -2.393 -0.022 -4.199 -3.397 -2.400 -0.560 RESID 26 (I): -4.573 0.036 -2.448 -3.015 -2.365 -0.334 RESID 27 (F): -0.511 0.035 ----- -0.917 -4.038 0.152 RESID 28 (P): ----- 0.166 -1.983 -1.660 -1.866 ----- RESID 29 (T): -5.565 1.027 ----- -3.445 -2.537 0.096 RESID 30 (P): ----- -0.181 -2.278 -2.726 -3.315 ----- RESID 31 (D): 2.391 0.018 ----- -3.308 -4.064 0.391 RESID 32 (P): ----- -0.050 -1.983 -2.907 -2.730 ----- RESID 33 (A): 0.529 -0.128 -3.030 -2.743 -2.341 -0.518 RESID 34 (A): -0.546 -0.036 -3.243 -3.592 -2.610 0.002 RESID 35 (L): -0.823 -0.154 -2.004 -2.592 -1.062 0.041 RESID 36 (K): 2.242 -0.202 -2.455 -1.430 -3.254 0.393 RESID 37 (D): -2.029 0.052 -3.169 -2.206 -3.923 0.353 RESID 38 (R): 1.163 0.189 -3.832 -3.892 -2.099 -0.058 RESID 39 (R): -0.857 0.200 -1.672 -3.249 -2.852 -0.233 RESID 40 (M): 0.108 0.346 -2.302 -3.796 -3.191 0.271 RESID 41 (E): 0.620 0.066 -2.089 -2.651 -1.509 0.156 RESID 42 (N): -0.477 0.077 -2.627 -2.972 -3.180 0.820 RESID 43 (L): 2.137 0.184 -3.352 -2.855 -2.952 0.048 RESID 44 (V): 0.423 -0.289 -2.443 -0.646 -2.644 -0.282 RESID 45 (A): -3.131 0.064 -1.030 -2.700 -2.708 -0.158 RESID 46 (Y): -0.209 0.329 -3.273 -3.319 -2.985 -0.455 RESID 47 (A): 0.703 0.065 -3.004 -2.945 -0.698 0.147 RESID 48 (K): -2.585 0.102 -1.753 -3.239 -2.432 0.267 RESID 49 (K): 3.966 0.081 -2.840 -3.127 -2.688 -0.356 RESID 50 (V): -2.110 0.254 -2.014 -3.714 -2.565 -0.039 RESID 51 (E): 0.236 -0.156 -3.296 -1.085 -3.265 -0.013 RESID 52 (G): -0.406 ----- -2.147 -2.649 ----- -0.344 RESID 53 (D): -0.361 0.181 -1.717 -3.261 -3.638 0.296 RESID 54 (M): 2.791 0.178 -3.438 -3.103 -2.635 0.128 RESID 55 (Y): -0.452 0.477 -2.635 -2.763 -2.425 0.659 RESID 56 (E): -2.842 0.125 -3.397 -3.912 -2.433 -0.546 RESID 57 (S): -3.276 0.041 -1.783 -2.816 -1.987 0.041 RESID 58 (A): 0.187 -0.143 -0.760 -1.507 -3.768 0.430 RESID 59 (N): -0.235 0.072 -2.177 -2.525 -2.451 -0.214 RESID 60 (S): -1.011 0.133 -4.108 -2.308 -2.802 0.048 RESID 61 (R): 0.299 -0.720 -3.325 -2.511 -2.202 0.031 RESID 62 (D): -2.721 0.134 -1.920 -3.532 -2.677 -0.420 RESID 63 (E): 0.152 0.060 -3.996 -2.357 ----- 0.346 RESID 64 (Y): 1.032 -0.109 -4.254 -2.860 -2.170 -0.635 RESID 65 (Y): -4.317 0.448 -1.380 -2.568 -2.855 -0.441 RESID 66 (H): -1.093 -0.063 -2.950 -3.552 -4.587 0.146 RESID 67 (L): 2.174 -0.073 -0.769 -2.822 -2.260 0.685 RESID 68 (L): 1.361 -0.556 -3.167 -2.203 -1.577 -0.161 RESID 69 (A): -1.861 0.054 -2.190 -2.707 -2.615 -0.368 RESID 70 (E): -0.482 0.236 -0.999 -3.011 -2.276 0.088 RESID 71 (K): -0.576 0.046 -4.036 -3.646 -2.861 0.184 RESID 72 (I): -2.139 -0.253 -2.178 -1.052 -3.034 -0.091 RESID 73 (Y): -1.905 0.408 -1.204 -3.853 -2.917 -0.440 RESID 74 (K): 0.177 0.033 -2.222 -2.268 -2.084 0.172 RESID 75 (I): -1.291 0.119 -2.750 -1.630 -2.174 0.444 RESID 76 (Q): -0.468 0.094 -1.983 -2.475 -3.128 0.059 RESID 77 (K): 2.334 0.059 -2.558 -3.380 -2.649 0.441 RESID 78 (E): -0.357 0.047 -2.209 -2.995 -2.623 0.296 RESID 79 (L): 2.005 -0.042 -2.613 -3.539 -2.409 0.128 RESID 80 (E): -0.814 ----- -2.607 ----- ----- -0.238 RESID 81 (E): ----- 0.080 -3.075 -2.812 -2.398 ----- RESID 82 (K): ----- 0.074 -2.896 -2.880 -5.039 ----- RESID 83 (R): -0.737 -0.033 -3.254 -2.195 -2.040 0.096 RESID 84 (R): 0.204 0.127 -2.087 -3.029 -2.698 -0.128 RESID 85 (S): 3.054 0.066 -2.917 -2.806 -1.692 -0.014 RESID 86 (R): -1.663 -0.025 -3.590 -2.922 -2.958 -0.203 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 80 Average Difference: 0.620 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 86 Average Difference: -0.030 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 2.668 ppm Count: 82 Average Difference: 2.549 +/- 0.793 ppm DATA CS_STAT_INFO CA RMS: 2.934 ppm Count: 84 Average Difference: 2.782 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 2.807 ppm Count: 81 Average Difference: 2.709 +/- 0.739 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 80 Average Difference: 0.042 +/- 0.329 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 121.690 -2.106 RESID 2 (V): HA 4.209 4.209 4.191 0.018 RESID 2 (V): C 173.265 173.265 176.222 -2.957 RESID 2 (V): CA 59.306 59.306 61.215 -1.909 RESID 2 (V): CB 30.293 30.293 32.280 -1.987 RESID 2 (V): H 8.548 8.548 7.761 0.787 RESID 3 (R): N 125.487 125.487 126.793 -1.306 RESID 3 (R): HA 4.426 4.426 4.300 0.126 RESID 3 (R): C 173.364 173.364 175.498 -2.134 RESID 3 (R): CA 53.333 53.333 55.150 -1.817 RESID 3 (R): CB 28.043 28.043 28.271 -0.229 RESID 3 (R): H 8.544 8.544 8.708 -0.164 RESID 4 (K): N 122.802 122.802 122.329 0.473 RESID 4 (K): HA 4.322 4.322 4.708 -0.386 RESID 4 (K): C 174.886 174.886 176.579 -1.693 RESID 4 (K): CA 51.775 51.775 55.588 -3.813 RESID 4 (K): CB 30.974 30.974 34.674 -3.700 RESID 4 (K): H 8.078 8.078 8.157 -0.079 RESID 5 (G): N 112.276 112.276 111.493 0.783 RESID 5 (G): C 173.904 173.904 175.988 -2.084 RESID 5 (G): CA 44.723 44.723 46.471 -1.748 RESID 5 (G): H 8.757 8.757 8.918 -0.161 RESID 6 (W): N 118.654 118.654 121.903 -3.249 RESID 6 (W): HA 4.554 4.554 4.537 0.017 RESID 6 (W): C 175.181 175.181 177.358 -2.177 RESID 6 (W): CA 55.224 55.224 57.561 -2.337 RESID 6 (W): CB 25.139 25.139 27.916 -2.777 RESID 6 (W): H 7.960 7.960 8.002 -0.042 RESID 7 (H): N 119.803 119.803 117.993 1.810 RESID 7 (H): HA 3.553 3.553 3.997 -0.444 RESID 7 (H): C 174.217 174.217 177.462 -3.245 RESID 7 (H): CA 53.862 53.862 58.321 -4.459 RESID 7 (H): CB 27.385 27.385 28.841 -1.456 RESID 7 (H): H 6.987 6.987 7.626 -0.639 RESID 8 (E): N 116.366 116.366 119.109 -2.743 RESID 8 (E): HA 4.012 4.012 4.074 -0.062 RESID 8 (E): C 174.029 174.029 176.823 -2.794 RESID 8 (E): CA 55.341 55.341 57.270 -1.929 RESID 8 (E): CB 26.724 26.724 29.236 -2.513 RESID 8 (E): H 7.632 7.632 7.587 0.045 RESID 9 (H): N 113.514 113.514 115.890 -2.376 RESID 9 (H): HA 4.914 4.914 4.816 0.098 RESID 9 (H): C 171.776 171.776 173.796 -2.020 RESID 9 (H): CA 52.450 52.450 56.086 -3.636 RESID 9 (H): CB 28.127 28.127 31.584 -3.457 RESID 9 (H): H 7.566 7.566 8.081 -0.515 RESID 10 (V): N 120.591 120.591 120.703 -0.112 RESID 10 (V): HA 4.578 4.578 4.454 0.124 RESID 10 (V): C 171.768 171.768 174.785 -3.017 RESID 10 (V): CA 59.230 59.230 61.057 -1.827 RESID 10 (V): CB 30.654 30.654 33.946 -3.292 RESID 10 (V): H 7.546 7.546 7.278 0.268 RESID 11 (T): N 115.204 115.204 122.789 -7.585 RESID 11 (T): HA 4.624 4.624 4.582 0.042 RESID 11 (T): C 172.750 172.750 175.462 -2.712 RESID 11 (T): CA 57.381 57.381 61.258 -3.877 RESID 11 (T): CB 68.391 68.391 70.460 -2.069 RESID 11 (T): H 7.565 7.565 8.496 -0.931 RESID 12 (Q): N 120.246 120.246 123.746 -3.500 RESID 12 (Q): HA 3.865 3.865 3.959 -0.094 RESID 12 (Q): C 175.328 175.328 177.295 -1.967 RESID 12 (Q): CA 56.052 56.052 60.237 -4.185 RESID 12 (Q): CB 25.333 25.333 28.539 -3.206 RESID 12 (Q): H 8.935 8.935 9.001 -0.066 RESID 13 (D): N 117.843 117.843 118.523 -0.680 RESID 13 (D): HA 4.379 4.379 4.464 -0.085 RESID 13 (D): C 175.696 175.696 178.278 -2.582 RESID 13 (D): CA 54.399 54.399 57.226 -2.827 RESID 13 (D): CB 37.521 37.521 40.192 -2.671 RESID 13 (D): H 8.422 8.422 8.802 -0.380 RESID 14 (L): N 122.835 122.835 121.500 1.335 RESID 14 (L): HA 4.315 4.315 4.248 0.067 RESID 14 (L): C 176.384 176.384 177.795 -1.411 RESID 14 (L): CA 55.413 55.413 58.083 -2.670 RESID 14 (L): CB 38.916 38.916 41.768 -2.852 RESID 14 (L): H 7.653 7.653 7.710 -0.057 RESID 15 (R): N 118.184 118.184 118.802 -0.618 RESID 15 (R): HA 4.089 4.089 4.332 -0.243 RESID 15 (R): C 176.261 176.261 179.056 -2.795 RESID 15 (R): CA 57.573 57.573 59.414 -1.841 RESID 15 (R): CB 27.720 27.720 29.485 -1.765 RESID 15 (R): H 7.844 7.844 8.390 -0.546 RESID 16 (S): N 112.715 112.715 114.925 -2.210 RESID 16 (S): HA 4.140 4.140 4.272 -0.132 RESID 16 (S): C 174.640 174.640 176.626 -1.986 RESID 16 (S): CA 58.907 58.907 61.405 -2.498 RESID 16 (S): CB 60.023 60.023 63.102 -3.079 RESID 16 (S): H 8.439 8.439 8.747 -0.308 RESID 17 (H): N 121.920 121.920 122.832 -0.912 RESID 17 (H): HA 4.536 4.536 4.491 0.045 RESID 17 (H): C 174.763 174.763 177.412 -2.649 RESID 17 (H): CA 56.575 56.575 59.856 -3.281 RESID 17 (H): CB 26.721 26.721 29.833 -3.112 RESID 17 (H): H 8.054 8.054 7.968 0.086 RESID 18 (L): N 121.436 121.436 120.745 0.691 RESID 18 (L): HA 4.033 4.033 4.030 0.003 RESID 18 (L): C 176.457 176.457 178.997 -2.540 RESID 18 (L): CA 55.367 55.367 58.032 -2.665 RESID 18 (L): CB 37.763 37.763 40.972 -3.209 RESID 18 (L): H 8.293 8.293 8.309 -0.016 RESID 19 (V): N 119.696 119.696 119.997 -0.301 RESID 19 (V): HA 3.472 3.472 3.579 -0.107 RESID 19 (V): C 175.131 175.131 177.939 -2.808 RESID 19 (V): CA 64.947 64.947 66.894 -1.947 RESID 19 (V): CB 28.784 28.784 30.651 -1.867 RESID 19 (V): H 8.353 8.353 8.371 -0.018 RESID 20 (H): N 116.899 116.899 119.991 -3.092 RESID 20 (H): HA 4.276 4.276 4.029 0.247 RESID 20 (H): C 174.567 174.567 177.578 -3.011 RESID 20 (H): CA 56.968 56.968 60.348 -3.380 RESID 20 (H): CB 26.581 26.581 29.818 -3.237 RESID 20 (H): H 7.902 7.902 8.521 -0.619 RESID 21 (K): N 119.225 119.225 118.879 0.346 RESID 21 (K): HA 3.989 3.989 3.793 0.196 RESID 21 (K): C 176.580 176.580 179.081 -2.501 RESID 21 (K): CA 55.995 55.995 59.364 -3.369 RESID 21 (K): CB 29.017 29.017 32.362 -3.345 RESID 21 (K): H 8.118 8.118 7.982 0.136 RESID 22 (L): N 121.345 121.345 120.649 0.696 RESID 22 (L): HA 3.993 3.993 3.922 0.071 RESID 22 (L): C 175.377 175.377 178.756 -3.379 RESID 22 (L): CA 55.995 55.995 58.202 -2.207 RESID 22 (L): CB 39.665 39.665 41.528 -1.863 RESID 22 (L): H 8.089 8.089 8.183 -0.094 RESID 23 (V): N 117.934 117.934 119.202 -1.268 RESID 23 (V): HA 3.472 3.472 3.665 -0.193 RESID 23 (V): C 174.960 174.960 178.481 -3.521 RESID 23 (V): CA 64.795 64.795 66.695 -1.901 RESID 23 (V): CB 28.782 28.782 30.981 -2.199 RESID 23 (V): H 8.064 8.064 8.340 -0.276 RESID 24 (Q): N 116.195 116.195 117.623 -1.428 RESID 24 (Q): HA 4.006 4.006 4.215 -0.209 RESID 24 (Q): C 174.419 174.419 178.218 -3.799 RESID 24 (Q): CA 55.338 55.338 58.517 -3.179 RESID 24 (Q): CB 26.172 26.172 28.460 -2.288 RESID 24 (Q): H 8.031 8.031 7.917 0.114 RESID 25 (A): N 119.206 119.206 122.106 -2.900 RESID 25 (A): HA 4.168 4.168 4.166 0.002 RESID 25 (A): C 175.549 175.549 179.456 -3.907 RESID 25 (A): CA 51.133 51.133 54.611 -3.478 RESID 25 (A): CB 16.264 16.264 18.688 -2.424 RESID 25 (A): H 7.604 7.604 7.781 -0.177 RESID 26 (I): N 114.074 114.074 117.578 -3.504 RESID 26 (I): HA 3.920 3.920 3.926 -0.006 RESID 26 (I): C 172.529 172.529 175.399 -2.870 RESID 26 (I): CA 60.102 60.102 62.954 -2.852 RESID 26 (I): CB 36.440 36.440 38.864 -2.425 RESID 26 (I): H 7.542 7.542 7.985 -0.443 RESID 27 (F): N 120.068 120.068 121.694 -1.626 RESID 27 (F): HA 4.934 4.934 4.994 -0.060 RESID 27 (F): CA 52.372 52.372 53.391 -1.019 RESID 27 (F): CB 37.499 37.499 40.082 -2.583 RESID 27 (F): H 8.164 8.164 8.235 -0.071 RESID 28 (P): HA 4.544 4.544 4.246 0.298 RESID 28 (P): C 174.518 174.518 176.441 -1.923 RESID 28 (P): CA 61.110 61.110 62.739 -1.629 RESID 28 (P): CB 29.111 29.111 31.768 -2.658 RESID 29 (T): N 114.499 114.499 116.174 -1.675 RESID 29 (T): HA 4.608 4.608 4.049 0.559 RESID 29 (T): CA 55.840 55.840 60.145 -4.305 RESID 29 (T): CB 67.211 67.211 68.342 -1.131 RESID 29 (T): H 7.930 7.930 8.007 -0.077 RESID 30 (P): HA 4.364 4.364 4.518 -0.154 RESID 30 (P): C 173.437 173.437 175.862 -2.425 RESID 30 (P): CA 60.692 60.692 63.611 -2.919 RESID 30 (P): CB 29.114 29.114 32.492 -3.378 RESID 31 (D): N 120.184 120.184 117.509 2.675 RESID 31 (D): HA 4.949 4.949 4.908 0.041 RESID 31 (D): CA 48.694 48.694 52.446 -3.752 RESID 31 (D): CB 39.143 39.143 43.288 -4.144 RESID 31 (D): H 7.961 7.961 7.492 0.469 RESID 32 (P): HA 4.272 4.272 4.401 -0.129 RESID 32 (P): C 175.328 175.328 176.989 -1.661 RESID 32 (P): CA 61.901 61.901 64.629 -2.728 RESID 32 (P): CB 29.248 29.248 32.031 -2.783 RESID 33 (A): N 120.566 120.566 119.820 0.746 RESID 33 (A): HA 4.210 4.210 4.394 -0.184 RESID 33 (A): C 176.187 176.187 178.750 -2.563 RESID 33 (A): CA 50.893 50.893 53.217 -2.324 RESID 33 (A): CB 15.658 15.658 17.947 -2.289 RESID 33 (A): H 8.274 8.274 8.430 -0.156 RESID 34 (A): N 120.927 120.927 121.745 -0.818 RESID 34 (A): HA 4.304 4.304 4.331 -0.027 RESID 34 (A): C 175.598 175.598 178.497 -2.899 RESID 34 (A): CA 50.483 50.483 53.820 -3.337 RESID 34 (A): CB 16.254 16.254 18.940 -2.686 RESID 34 (A): H 7.789 7.789 7.636 0.153 RESID 35 (L): N 117.437 117.437 118.489 -1.052 RESID 35 (L): HA 4.208 4.208 4.298 -0.090 RESID 35 (L): C 174.935 174.935 176.871 -1.936 RESID 35 (L): CA 53.227 53.227 55.906 -2.679 RESID 35 (L): CB 40.532 40.532 41.283 -0.751 RESID 35 (L): H 7.631 7.631 7.485 0.146 RESID 36 (K): N 118.675 118.675 115.988 2.687 RESID 36 (K): HA 4.323 4.323 4.543 -0.220 RESID 36 (K): C 173.609 173.609 176.159 -2.550 RESID 36 (K): CA 53.576 53.576 55.080 -1.504 RESID 36 (K): CB 29.871 29.871 33.069 -3.198 RESID 36 (K): H 7.809 7.809 7.426 0.383 RESID 37 (D): N 119.985 119.985 122.082 -2.097 RESID 37 (D): HA 4.609 4.609 4.648 -0.039 RESID 37 (D): C 174.198 174.198 177.537 -3.339 RESID 37 (D): CA 51.455 51.455 53.921 -2.466 RESID 37 (D): CB 39.301 39.301 43.455 -4.154 RESID 37 (D): H 7.844 7.844 7.658 0.186 RESID 38 (R): N 122.013 122.013 120.547 1.466 RESID 38 (R): HA 4.254 4.254 4.117 0.137 RESID 38 (R): C 174.665 174.665 177.742 -3.077 RESID 38 (R): CA 54.613 54.613 58.315 -3.702 RESID 38 (R): CB 27.679 27.679 29.428 -1.749 RESID 38 (R): H 8.467 8.467 8.656 -0.189 RESID 39 (R): N 119.444 119.444 119.891 -0.447 RESID 39 (R): HA 4.205 4.205 4.067 0.138 RESID 39 (R): C 175.721 175.721 177.598 -1.877 RESID 39 (R): CA 55.600 55.600 58.364 -2.764 RESID 39 (R): CB 26.961 26.961 30.034 -3.073 RESID 39 (R): H 8.532 8.532 7.536 0.996 RESID 40 (M): N 118.425 118.425 119.277 -0.852 RESID 40 (M): HA 4.450 4.450 4.086 0.364 RESID 40 (M): C 175.008 175.008 176.857 -1.849 RESID 40 (M): CA 53.438 53.438 57.868 -4.430 RESID 40 (M): CB 28.651 28.651 32.029 -3.378 RESID 40 (M): H 8.196 8.196 7.889 0.307 RESID 41 (E): N 119.303 119.303 118.018 1.285 RESID 41 (E): HA 4.011 4.011 3.912 0.099 RESID 41 (E): C 176.580 176.580 178.920 -2.340 RESID 41 (E): CA 57.107 57.107 59.188 -2.081 RESID 41 (E): CB 26.533 26.533 28.528 -1.995 RESID 41 (E): H 8.244 8.244 8.362 -0.118 RESID 42 (N): N 117.737 117.737 119.175 -1.438 RESID 42 (N): HA 4.603 4.603 4.535 0.068 RESID 42 (N): C 174.812 174.812 177.547 -2.735 RESID 42 (N): CA 52.865 52.865 55.871 -3.006 RESID 42 (N): CB 35.088 35.088 38.654 -3.566 RESID 42 (N): H 8.258 8.258 7.440 0.818 RESID 43 (L): N 122.870 122.870 120.918 1.952 RESID 43 (L): HA 4.233 4.233 4.080 0.153 RESID 43 (L): C 175.745 175.745 179.072 -3.327 RESID 43 (L): CA 55.147 55.147 58.057 -2.910 RESID 43 (L): CB 38.933 38.933 41.941 -3.008 RESID 43 (L): H 7.905 7.905 8.203 -0.298 RESID 44 (V): N 119.731 119.731 119.036 0.695 RESID 44 (V): HA 3.521 3.521 3.793 -0.272 RESID 44 (V): C 174.837 174.837 177.198 -2.361 RESID 44 (V): CA 64.133 64.133 64.903 -0.769 RESID 44 (V): CB 28.830 28.830 31.433 -2.603 RESID 44 (V): H 8.367 8.367 8.706 -0.339 RESID 45 (A): N 120.681 120.681 123.678 -2.997 RESID 45 (A): HA 4.085 4.085 4.007 0.078 RESID 45 (A): C 178.176 178.176 179.319 -1.143 RESID 45 (A): CA 52.667 52.667 55.320 -2.653 RESID 45 (A): CB 15.185 15.185 17.891 -2.706 RESID 45 (A): H 7.887 7.887 7.696 0.191 RESID 46 (Y): N 120.087 120.087 120.297 -0.210 RESID 46 (Y): HA 4.325 4.325 4.001 0.324 RESID 46 (Y): C 173.977 173.977 177.213 -3.236 RESID 46 (Y): CA 58.207 58.207 61.498 -3.292 RESID 46 (Y): CB 35.345 35.345 38.380 -3.035 RESID 46 (Y): H 7.948 7.948 8.109 -0.161 RESID 47 (A): N 122.205 122.205 121.248 0.957 RESID 47 (A): HA 3.768 3.768 3.657 0.111 RESID 47 (A): C 176.261 176.261 179.296 -3.035 RESID 47 (A): CA 52.425 52.425 55.391 -2.966 RESID 47 (A): CB 17.550 17.550 18.190 -0.640 RESID 47 (A): H 8.554 8.554 8.515 0.039 RESID 48 (K): N 116.038 116.038 118.512 -2.474 RESID 48 (K): HA 4.057 4.057 3.954 0.103 RESID 48 (K): C 177.390 177.390 178.984 -1.594 RESID 48 (K): CA 56.600 56.600 59.877 -3.277 RESID 48 (K): CB 30.002 30.002 32.439 -2.437 RESID 48 (K): H 8.688 8.688 8.421 0.267 RESID 49 (K): N 123.286 123.286 120.209 3.077 RESID 49 (K): HA 4.109 4.109 4.030 0.079 RESID 49 (K): C 176.040 176.040 179.058 -3.018 RESID 49 (K): CA 56.413 56.413 59.309 -2.896 RESID 49 (K): CB 29.309 29.309 32.080 -2.771 RESID 49 (K): H 7.787 7.787 7.909 -0.122 RESID 50 (V): N 119.334 119.334 121.395 -2.061 RESID 50 (V): HA 3.763 3.763 3.536 0.227 RESID 50 (V): C 175.770 175.770 177.858 -2.088 RESID 50 (V): CA 63.103 63.103 67.071 -3.968 RESID 50 (V): CB 28.798 28.798 31.112 -2.314 RESID 50 (V): H 8.138 8.138 8.200 -0.062 RESID 51 (E): N 120.288 120.288 120.124 0.164 RESID 51 (E): HA 3.912 3.912 4.053 -0.141 RESID 51 (E): C 175.942 175.942 179.141 -3.199 RESID 51 (E): CA 58.680 58.680 59.841 -1.161 RESID 51 (E): CB 26.016 26.016 29.349 -3.333 RESID 51 (E): H 8.525 8.525 8.455 0.070 RESID 52 (G): N 106.799 106.799 107.079 -0.280 RESID 52 (G): C 173.904 173.904 176.076 -2.172 RESID 52 (G): CA 44.610 44.610 47.181 -2.571 RESID 52 (G): H 8.136 8.136 8.501 -0.365 RESID 53 (D): N 122.458 122.458 122.711 -0.253 RESID 53 (D): HA 4.610 4.610 4.391 0.219 RESID 53 (D): C 177.292 177.292 178.836 -1.544 RESID 53 (D): CA 54.276 54.276 57.553 -3.277 RESID 53 (D): CB 37.403 37.403 41.077 -3.674 RESID 53 (D): H 8.216 8.216 7.972 0.244 RESID 54 (M): N 120.917 120.917 117.558 3.359 RESID 54 (M): HA 4.448 4.448 4.312 0.136 RESID 54 (M): C 174.984 174.984 178.408 -3.424 RESID 54 (M): CA 55.931 55.931 59.003 -3.072 RESID 54 (M): CB 29.526 29.526 32.396 -2.870 RESID 54 (M): H 8.160 8.160 8.035 0.125 RESID 55 (Y): N 121.289 121.289 122.332 -1.043 RESID 55 (Y): HA 4.372 4.372 3.846 0.526 RESID 55 (Y): C 175.205 175.205 177.799 -2.594 RESID 55 (Y): CA 59.261 59.261 62.556 -3.295 RESID 55 (Y): CB 36.197 36.197 38.684 -2.487 RESID 55 (Y): H 9.332 9.332 8.844 0.488 RESID 56 (E): N 114.558 114.558 117.494 -2.936 RESID 56 (E): HA 4.303 4.303 4.146 0.157 RESID 56 (E): C 175.500 175.500 179.060 -3.560 RESID 56 (E): CA 55.307 55.307 59.181 -3.873 RESID 56 (E): CB 27.416 27.416 29.597 -2.181 RESID 56 (E): H 8.026 8.026 8.745 -0.719 RESID 57 (S): N 112.751 112.751 115.818 -3.067 RESID 57 (S): HA 4.438 4.438 4.420 0.018 RESID 57 (S): C 172.701 172.701 174.216 -1.515 RESID 57 (S): CA 57.594 57.594 59.933 -2.339 RESID 57 (S): CB 61.623 61.623 63.736 -2.113 RESID 57 (S): H 8.012 8.012 7.924 0.088 RESID 58 (A): N 123.837 123.837 123.051 0.786 RESID 58 (A): HA 4.245 4.245 4.568 -0.323 RESID 58 (A): C 175.377 175.377 176.529 -1.152 RESID 58 (A): CA 50.053 50.053 51.092 -1.039 RESID 58 (A): CB 16.741 16.741 20.524 -3.783 RESID 58 (A): H 8.210 8.210 7.881 0.329 RESID 59 (N): N 117.387 117.387 115.664 1.723 RESID 59 (N): HA 5.111 5.111 4.723 0.388 RESID 59 (N): C 171.375 171.375 174.214 -2.839 RESID 59 (N): CA 50.683 50.683 53.413 -2.730 RESID 59 (N): CB 37.456 37.456 39.160 -1.704 RESID 59 (N): H 9.204 9.204 8.608 0.596 RESID 60 (S): N 111.454 111.454 111.389 0.065 RESID 60 (S): HA 3.777 3.777 3.698 0.079 RESID 60 (S): C 169.239 169.239 173.480 -4.241 RESID 60 (S): CA 53.783 53.783 55.686 -1.903 RESID 60 (S): CB 62.290 62.290 66.318 -4.028 RESID 60 (S): H 6.938 6.938 6.851 0.087 RESID 61 (R): N 121.891 121.891 121.417 0.474 RESID 61 (R): HA 3.264 3.264 3.927 -0.663 RESID 61 (R): C 174.346 174.346 177.707 -3.361 RESID 61 (R): CA 56.196 56.196 58.597 -2.401 RESID 61 (R): CB 27.429 27.429 29.729 -2.300 RESID 61 (R): H 8.712 8.712 8.787 -0.075 RESID 62 (D): N 116.930 116.930 119.551 -2.621 RESID 62 (D): HA 4.382 4.382 4.256 0.126 RESID 62 (D): C 176.040 176.040 178.098 -2.058 RESID 62 (D): CA 54.560 54.560 57.904 -3.344 RESID 62 (D): CB 37.727 37.727 40.396 -2.669 RESID 62 (D): H 8.158 8.158 8.325 -0.167 RESID 63 (E): N 121.169 121.169 121.188 -0.019 RESID 63 (E): HA 4.020 4.020 3.943 0.077 RESID 63 (E): C 174.370 174.370 178.214 -3.844 RESID 63 (E): CA 56.967 56.967 59.243 -2.276 RESID 63 (E): H 7.812 7.812 7.856 -0.044 RESID 64 (Y): N 121.536 121.536 120.581 0.955 RESID 64 (Y): HA 4.010 4.010 4.101 -0.091 RESID 64 (Y): C 173.315 173.315 177.621 -4.306 RESID 64 (Y): CA 58.106 58.106 61.217 -3.111 RESID 64 (Y): CB 36.026 36.026 38.166 -2.139 RESID 64 (Y): H 7.380 7.380 8.224 -0.844 RESID 65 (Y): N 115.653 115.653 119.982 -4.329 RESID 65 (Y): HA 3.994 3.994 3.583 0.411 RESID 65 (Y): C 176.089 176.089 177.382 -1.293 RESID 65 (Y): CA 58.106 58.106 60.177 -2.071 RESID 65 (Y): CB 35.063 35.063 37.716 -2.653 RESID 65 (Y): H 8.125 8.125 8.473 -0.348 RESID 66 (H): N 117.920 117.920 119.291 -1.371 RESID 66 (H): HA 4.313 4.313 4.414 -0.101 RESID 66 (H): C 174.370 174.370 177.376 -3.006 RESID 66 (H): CA 56.954 56.954 60.607 -3.653 RESID 66 (H): CB 26.053 26.053 30.707 -4.654 RESID 66 (H): H 8.284 8.284 8.126 0.158 RESID 67 (L): N 120.715 120.715 118.396 2.319 RESID 67 (L): HA 4.012 4.012 4.068 -0.056 RESID 67 (L): C 178.004 178.004 178.932 -0.928 RESID 67 (L): CA 55.247 55.247 57.992 -2.745 RESID 67 (L): CB 39.051 39.051 40.955 -1.904 RESID 67 (L): H 9.048 9.048 8.600 0.448 RESID 68 (L): N 120.455 120.455 119.563 0.892 RESID 68 (L): HA 3.877 3.877 4.470 -0.593 RESID 68 (L): C 175.426 175.426 178.618 -3.192 RESID 68 (L): CA 55.107 55.107 57.372 -2.265 RESID 68 (L): CB 39.147 39.147 40.888 -1.741 RESID 68 (L): H 7.854 7.854 8.033 -0.179 RESID 69 (A): N 120.770 120.770 122.317 -1.547 RESID 69 (A): HA 3.897 3.897 3.851 0.046 RESID 69 (A): C 177.341 177.341 179.657 -2.316 RESID 69 (A): CA 52.600 52.600 55.193 -2.593 RESID 69 (A): CB 15.404 15.404 18.007 -2.603 RESID 69 (A): H 8.151 8.151 8.466 -0.315 RESID 70 (E): N 117.527 117.527 118.382 -0.855 RESID 70 (E): HA 4.067 4.067 3.898 0.169 RESID 70 (E): C 177.931 177.931 179.177 -1.246 RESID 70 (E): CA 56.405 56.405 59.429 -3.024 RESID 70 (E): CB 27.008 27.008 29.445 -2.437 RESID 70 (E): H 8.299 8.299 8.286 0.013 RESID 71 (K): N 119.753 119.753 119.627 0.126 RESID 71 (K): HA 4.188 4.188 4.206 -0.018 RESID 71 (K): C 174.960 174.960 179.008 -4.048 RESID 71 (K): CA 55.184 55.184 58.778 -3.594 RESID 71 (K): CB 28.987 28.987 31.867 -2.880 RESID 71 (K): H 7.921 7.921 7.785 0.136 RESID 72 (I): N 118.881 118.881 122.023 -3.142 RESID 72 (I): HA 3.511 3.511 3.763 -0.252 RESID 72 (I): C 174.518 174.518 176.625 -2.107 RESID 72 (I): CA 63.283 63.283 64.542 -1.259 RESID 72 (I): CB 35.069 35.069 38.184 -3.115 RESID 72 (I): H 8.239 8.239 8.470 -0.231 RESID 73 (Y): N 118.976 118.976 120.480 -1.504 RESID 73 (Y): HA 4.308 4.308 3.894 0.414 RESID 73 (Y): C 175.672 175.672 176.974 -1.302 RESID 73 (Y): CA 58.207 58.207 62.144 -3.937 RESID 73 (Y): CB 35.287 35.287 38.315 -3.028 RESID 73 (Y): H 7.954 7.954 8.086 -0.132 RESID 74 (K): N 118.853 118.853 117.910 0.943 RESID 74 (K): HA 3.889 3.889 3.781 0.108 RESID 74 (K): C 176.826 176.826 178.718 -1.892 RESID 74 (K): CA 57.000 57.000 59.381 -2.381 RESID 74 (K): CB 29.969 29.969 32.034 -2.065 RESID 74 (K): H 8.227 8.227 8.001 0.226 RESID 75 (I): N 120.671 120.671 121.590 -0.919 RESID 75 (I): HA 3.795 3.795 3.684 0.111 RESID 75 (I): C 175.131 175.131 177.892 -2.761 RESID 75 (I): CA 62.428 62.428 63.801 -1.373 RESID 75 (I): CB 35.443 35.443 37.523 -2.080 RESID 75 (I): H 8.361 8.361 7.878 0.483 RESID 76 (Q): N 118.685 118.685 119.012 -0.327 RESID 76 (Q): HA 3.996 3.996 3.930 0.066 RESID 76 (Q): C 176.580 176.580 178.538 -1.958 RESID 76 (Q): CA 56.813 56.813 59.220 -2.407 RESID 76 (Q): CB 25.469 25.469 28.655 -3.187 RESID 76 (Q): H 8.369 8.369 8.063 0.306 RESID 77 (K): N 119.639 119.639 117.879 1.760 RESID 77 (K): HA 4.028 4.028 4.100 -0.072 RESID 77 (K): C 176.359 176.359 178.629 -2.270 RESID 77 (K): CA 55.760 55.760 58.716 -2.956 RESID 77 (K): CB 29.093 29.093 31.871 -2.778 RESID 77 (K): H 8.205 8.205 7.864 0.341 RESID 78 (E): N 120.496 120.496 121.056 -0.560 RESID 78 (E): HA 4.090 4.090 4.009 0.081 RESID 78 (E): C 176.678 176.678 178.891 -2.213 RESID 78 (E): CA 56.173 56.173 59.614 -3.441 RESID 78 (E): CB 26.691 26.691 29.728 -3.037 RESID 78 (E): H 8.102 8.102 7.940 0.162 RESID 79 (L): N 119.773 119.773 117.121 2.652 RESID 79 (L): HA 4.104 4.104 4.070 0.034 RESID 79 (L): C 176.850 176.850 178.945 -2.095 RESID 79 (L): CA 54.960 54.960 58.416 -3.456 RESID 79 (L): CB 38.857 38.857 41.193 -2.336 RESID 79 (L): H 8.258 8.258 7.927 0.331 RESID 80 (E): N 120.071 120.071 120.160 -0.089 RESID 80 (E): C 176.285 176.285 178.994 -2.709 RESID 80 (E): H 8.008 8.008 8.043 -0.035 RESID 81 (E): HA 4.107 4.107 4.026 0.081 RESID 81 (E): C 176.065 176.065 179.083 -3.018 RESID 81 (E): CA 56.373 56.373 59.014 -2.641 RESID 81 (E): CB 26.969 26.969 29.432 -2.463 RESID 82 (K): HA 4.174 4.174 4.105 0.069 RESID 82 (K): C 176.261 176.261 178.883 -2.622 RESID 82 (K): CA 55.453 55.453 58.410 -2.957 RESID 82 (K): CB 27.001 27.001 31.964 -4.963 RESID 83 (R): N 119.231 119.231 119.074 0.157 RESID 83 (R): HA 4.180 4.180 4.226 -0.046 RESID 83 (R): C 175.033 175.033 177.949 -2.916 RESID 83 (R): CA 55.588 55.588 57.763 -2.175 RESID 83 (R): CB 27.996 27.996 30.446 -2.450 RESID 83 (R): H 7.992 7.992 7.768 0.224 RESID 84 (R): N 118.933 118.933 117.663 1.270 RESID 84 (R): HA 4.263 4.263 4.334 -0.071 RESID 84 (R): C 174.321 174.321 176.176 -1.855 RESID 84 (R): CA 54.578 54.578 57.314 -2.736 RESID 84 (R): CB 28.051 28.051 31.798 -3.747 RESID 84 (R): H 7.934 7.934 8.283 -0.349 RESID 85 (S): N 115.135 115.135 113.959 1.176 RESID 85 (S): HA 4.444 4.444 4.750 -0.306 RESID 85 (S): C 171.547 171.547 173.535 -1.988 RESID 85 (S): CA 56.279 56.279 58.268 -1.989 RESID 85 (S): CB 60.910 60.910 64.257 -3.347 RESID 85 (S): H 7.992 7.992 7.910 0.082 RESID 86 (R): N 122.081 122.081 120.755 1.326 RESID 86 (R): HA 4.430 4.430 4.393 0.037 RESID 86 (R): C 172.480 172.480 175.185 -2.705 RESID 86 (R): CA 53.280 53.280 56.318 -3.038 RESID 86 (R): CB 27.876 27.876 30.606 -2.730 RESID 86 (R): H 7.945 7.945 8.299 -0.354 N HA C CA CB H RESID 3 (R): -1.306 0.126 -2.134 -1.817 -0.229 -0.164 RESID 4 (K): 0.473 -0.386 -1.693 -3.813 -3.700 -0.079 RESID 5 (G): 0.783 ----- -2.084 -1.748 ----- -0.161 RESID 6 (W): -3.249 0.017 -2.177 -2.337 -2.777 -0.042 RESID 7 (H): 1.810 -0.444 -3.245 -4.459 -1.456 -0.639 RESID 8 (E): -2.743 -0.062 -2.794 -1.929 -2.513 0.045 RESID 9 (H): -2.376 0.098 -2.020 -3.636 -3.457 -0.515 RESID 10 (V): -0.112 0.124 -3.017 -1.827 -3.292 0.268 RESID 11 (T): -7.585 0.042 -2.712 -3.877 -2.069 -0.931 RESID 12 (Q): -3.500 -0.094 -1.967 -4.185 -3.206 -0.066 RESID 13 (D): -0.680 -0.085 -2.582 -2.827 -2.671 -0.380 RESID 14 (L): 1.335 0.067 -1.411 -2.670 -2.852 -0.057 RESID 15 (R): -0.618 -0.243 -2.795 -1.841 -1.765 -0.546 RESID 16 (S): -2.210 -0.132 -1.986 -2.498 -3.079 -0.308 RESID 17 (H): -0.912 0.045 -2.649 -3.281 -3.112 0.086 RESID 18 (L): 0.691 0.003 -2.540 -2.665 -3.209 -0.016 RESID 19 (V): -0.301 -0.107 -2.808 -1.947 -1.867 -0.018 RESID 20 (H): -3.092 0.247 -3.011 -3.380 -3.237 -0.619 RESID 21 (K): 0.346 0.196 -2.501 -3.369 -3.345 0.136 RESID 22 (L): 0.696 0.071 -3.379 -2.207 -1.863 -0.094 RESID 23 (V): -1.268 -0.193 -3.521 -1.901 -2.199 -0.276 RESID 24 (Q): -1.428 -0.209 -3.799 -3.179 -2.288 0.114 RESID 25 (A): -2.900 0.002 -3.907 -3.478 -2.424 -0.177 RESID 26 (I): -3.504 -0.006 -2.870 -2.852 -2.425 -0.443 RESID 27 (F): -1.626 -0.060 ----- -1.019 -2.583 -0.071 RESID 28 (P): ----- 0.298 -1.923 -1.629 -2.658 ----- RESID 29 (T): -1.675 0.559 ----- -4.305 -1.131 -0.077 RESID 30 (P): ----- -0.154 -2.425 -2.919 -3.378 ----- RESID 31 (D): 2.675 0.041 ----- -3.752 -4.144 0.469 RESID 32 (P): ----- -0.129 -1.661 -2.728 -2.783 ----- RESID 33 (A): 0.746 -0.184 -2.563 -2.324 -2.289 -0.156 RESID 34 (A): -0.818 -0.027 -2.899 -3.337 -2.686 0.153 RESID 35 (L): -1.052 -0.090 -1.936 -2.679 -0.751 0.146 RESID 36 (K): 2.687 -0.220 -2.550 -1.504 -3.198 0.383 RESID 37 (D): -2.097 -0.039 -3.339 -2.466 -4.154 0.186 RESID 38 (R): 1.466 0.137 -3.077 -3.702 -1.749 -0.189 RESID 39 (R): -0.447 0.138 -1.877 -2.764 -3.073 0.996 RESID 40 (M): -0.852 0.364 -1.849 -4.430 -3.378 0.307 RESID 41 (E): 1.285 0.099 -2.340 -2.081 -1.995 -0.118 RESID 42 (N): -1.438 0.068 -2.735 -3.006 -3.566 0.818 RESID 43 (L): 1.952 0.153 -3.327 -2.910 -3.008 -0.298 RESID 44 (V): 0.695 -0.272 -2.361 -0.769 -2.603 -0.339 RESID 45 (A): -2.997 0.078 -1.143 -2.653 -2.706 0.191 RESID 46 (Y): -0.210 0.324 -3.236 -3.292 -3.035 -0.161 RESID 47 (A): 0.957 0.111 -3.035 -2.966 -0.640 0.039 RESID 48 (K): -2.474 0.103 -1.594 -3.277 -2.437 0.267 RESID 49 (K): 3.077 0.079 -3.018 -2.896 -2.771 -0.122 RESID 50 (V): -2.061 0.227 -2.088 -3.968 -2.314 -0.062 RESID 51 (E): 0.164 -0.141 -3.199 -1.161 -3.333 0.070 RESID 52 (G): -0.280 ----- -2.172 -2.571 ----- -0.365 RESID 53 (D): -0.253 0.219 -1.544 -3.277 -3.674 0.244 RESID 54 (M): 3.359 0.136 -3.424 -3.072 -2.870 0.125 RESID 55 (Y): -1.043 0.526 -2.594 -3.295 -2.487 0.488 RESID 56 (E): -2.936 0.157 -3.560 -3.873 -2.181 -0.719 RESID 57 (S): -3.067 0.018 -1.515 -2.339 -2.113 0.088 RESID 58 (A): 0.786 -0.323 -1.152 -1.039 -3.783 0.329 RESID 59 (N): 1.723 0.388 -2.839 -2.730 -1.704 0.596 RESID 60 (S): 0.065 0.079 -4.241 -1.903 -4.028 0.087 RESID 61 (R): 0.474 -0.663 -3.361 -2.401 -2.300 -0.075 RESID 62 (D): -2.621 0.126 -2.058 -3.344 -2.669 -0.167 RESID 63 (E): -0.019 0.077 -3.844 -2.276 ----- -0.044 RESID 64 (Y): 0.955 -0.091 -4.306 -3.111 -2.139 -0.844 RESID 65 (Y): -4.329 0.411 -1.293 -2.071 -2.653 -0.348 RESID 66 (H): -1.371 -0.101 -3.006 -3.653 -4.654 0.158 RESID 67 (L): 2.319 -0.056 -0.928 -2.745 -1.904 0.448 RESID 68 (L): 0.892 -0.593 -3.192 -2.265 -1.741 -0.179 RESID 69 (A): -1.547 0.046 -2.316 -2.593 -2.603 -0.315 RESID 70 (E): -0.855 0.169 -1.246 -3.024 -2.437 0.013 RESID 71 (K): 0.126 -0.018 -4.048 -3.594 -2.880 0.136 RESID 72 (I): -3.142 -0.252 -2.107 -1.259 -3.115 -0.231 RESID 73 (Y): -1.504 0.414 -1.302 -3.937 -3.028 -0.132 RESID 74 (K): 0.943 0.108 -1.892 -2.381 -2.065 0.226 RESID 75 (I): -0.919 0.111 -2.761 -1.373 -2.080 0.483 RESID 76 (Q): -0.327 0.066 -1.958 -2.407 -3.187 0.306 RESID 77 (K): 1.760 -0.072 -2.270 -2.956 -2.778 0.341 RESID 78 (E): -0.560 0.081 -2.213 -3.441 -3.037 0.162 RESID 79 (L): 2.652 0.034 -2.095 -3.456 -2.336 0.331 RESID 80 (E): -0.089 ----- -2.709 ----- ----- -0.035 RESID 81 (E): ----- 0.081 -3.018 -2.641 -2.463 ----- RESID 82 (K): ----- 0.069 -2.622 -2.957 -4.963 ----- RESID 83 (R): 0.157 -0.046 -2.916 -2.175 -2.450 0.224 RESID 84 (R): 1.270 -0.071 -1.855 -2.736 -3.747 -0.349 RESID 85 (S): 1.176 -0.306 -1.988 -1.989 -3.347 0.082 RESID 86 (R): 1.326 0.037 -2.705 -3.038 -2.730 -0.354 DATA CS_STAT_INFO N RMS: 1.987 ppm Count: 80 Average Difference: 0.508 +/- 1.933 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 86 Average Difference: -0.020 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 2.643 ppm Count: 82 Average Difference: 2.534 +/- 0.755 ppm DATA CS_STAT_INFO CA RMS: 2.859 ppm Count: 84 Average Difference: 2.739 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 2.807 ppm Count: 81 Average Difference: 2.686 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 80 Average Difference: 0.012 +/- 0.354 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 117.296 2.288 RESID 2 (V): HA 4.209 4.209 3.762 0.447 RESID 2 (V): C 173.265 173.265 174.535 -1.270 RESID 2 (V): CA 59.306 59.306 61.955 -2.649 RESID 2 (V): CB 30.293 30.293 32.707 -2.414 RESID 2 (V): H 8.548 8.548 8.300 0.248 RESID 3 (R): N 125.487 125.487 126.543 -1.056 RESID 3 (R): HA 4.426 4.426 4.583 -0.157 RESID 3 (R): C 173.364 173.364 175.858 -2.494 RESID 3 (R): CA 53.333 53.333 55.920 -2.587 RESID 3 (R): CB 28.043 28.043 30.785 -2.742 RESID 3 (R): H 8.544 8.544 8.633 -0.089 RESID 4 (K): N 122.802 122.802 127.612 -4.810 RESID 4 (K): HA 4.322 4.322 4.571 -0.249 RESID 4 (K): C 174.886 174.886 176.692 -1.806 RESID 4 (K): CA 51.775 51.775 55.062 -3.287 RESID 4 (K): CB 30.974 30.974 33.995 -3.021 RESID 4 (K): H 8.078 8.078 8.065 0.013 RESID 5 (G): N 112.276 112.276 113.634 -1.358 RESID 5 (G): C 173.904 173.904 175.557 -1.653 RESID 5 (G): CA 44.723 44.723 46.869 -2.146 RESID 5 (G): H 8.757 8.757 9.013 -0.256 RESID 6 (W): N 118.654 118.654 121.636 -2.982 RESID 6 (W): HA 4.554 4.554 4.415 0.139 RESID 6 (W): C 175.181 175.181 177.571 -2.390 RESID 6 (W): CA 55.224 55.224 57.036 -1.812 RESID 6 (W): CB 25.139 25.139 27.809 -2.670 RESID 6 (W): H 7.960 7.960 7.798 0.162 RESID 7 (H): N 119.803 119.803 117.580 2.223 RESID 7 (H): HA 3.553 3.553 4.209 -0.656 RESID 7 (H): C 174.217 174.217 176.642 -2.425 RESID 7 (H): CA 53.862 53.862 57.747 -3.885 RESID 7 (H): CB 27.385 27.385 28.499 -1.114 RESID 7 (H): H 6.987 6.987 7.547 -0.560 RESID 8 (E): N 116.366 116.366 118.103 -1.737 RESID 8 (E): HA 4.012 4.012 4.396 -0.384 RESID 8 (E): C 174.029 174.029 176.650 -2.621 RESID 8 (E): CA 55.341 55.341 56.741 -1.400 RESID 8 (E): CB 26.724 26.724 29.903 -3.179 RESID 8 (E): H 7.632 7.632 7.414 0.218 RESID 9 (H): N 113.514 113.514 116.834 -3.320 RESID 9 (H): HA 4.914 4.914 4.620 0.294 RESID 9 (H): C 171.776 171.776 174.771 -2.995 RESID 9 (H): CA 52.450 52.450 57.370 -4.920 RESID 9 (H): CB 28.127 28.127 31.283 -3.156 RESID 9 (H): H 7.566 7.566 7.968 -0.402 RESID 10 (V): N 120.591 120.591 120.681 -0.090 RESID 10 (V): HA 4.578 4.578 4.357 0.221 RESID 10 (V): C 171.768 171.768 175.755 -3.987 RESID 10 (V): CA 59.230 59.230 60.552 -1.322 RESID 10 (V): CB 30.654 30.654 31.264 -0.610 RESID 10 (V): H 7.546 7.546 7.741 -0.195 RESID 11 (T): N 115.204 115.204 122.824 -7.620 RESID 11 (T): HA 4.624 4.624 4.394 0.230 RESID 11 (T): C 172.750 172.750 175.558 -2.808 RESID 11 (T): CA 57.381 57.381 62.011 -4.630 RESID 11 (T): CB 68.391 68.391 70.360 -1.969 RESID 11 (T): H 7.565 7.565 8.450 -0.885 RESID 12 (Q): N 120.246 120.246 124.076 -3.830 RESID 12 (Q): HA 3.865 3.865 3.905 -0.040 RESID 12 (Q): C 175.328 175.328 177.718 -2.390 RESID 12 (Q): CA 56.052 56.052 60.483 -4.431 RESID 12 (Q): CB 25.333 25.333 28.628 -3.295 RESID 12 (Q): H 8.935 8.935 8.908 0.027 RESID 13 (D): N 117.843 117.843 118.180 -0.337 RESID 13 (D): HA 4.379 4.379 4.461 -0.082 RESID 13 (D): C 175.696 175.696 178.271 -2.575 RESID 13 (D): CA 54.399 54.399 56.766 -2.367 RESID 13 (D): CB 37.521 37.521 40.517 -2.996 RESID 13 (D): H 8.422 8.422 8.613 -0.191 RESID 14 (L): N 122.835 122.835 121.198 1.637 RESID 14 (L): HA 4.315 4.315 4.187 0.128 RESID 14 (L): C 176.384 176.384 178.237 -1.853 RESID 14 (L): CA 55.413 55.413 57.806 -2.393 RESID 14 (L): CB 38.916 38.916 41.728 -2.812 RESID 14 (L): H 7.653 7.653 7.664 -0.011 RESID 15 (R): N 118.184 118.184 118.872 -0.688 RESID 15 (R): HA 4.089 4.089 4.267 -0.178 RESID 15 (R): C 176.261 176.261 179.024 -2.763 RESID 15 (R): CA 57.573 57.573 59.135 -1.562 RESID 15 (R): CB 27.720 27.720 29.222 -1.502 RESID 15 (R): H 7.844 7.844 8.312 -0.468 RESID 16 (S): N 112.715 112.715 115.156 -2.441 RESID 16 (S): HA 4.140 4.140 4.293 -0.153 RESID 16 (S): C 174.640 174.640 176.572 -1.932 RESID 16 (S): CA 58.907 58.907 61.333 -2.426 RESID 16 (S): CB 60.023 60.023 62.892 -2.869 RESID 16 (S): H 8.439 8.439 8.539 -0.100 RESID 17 (H): N 121.920 121.920 123.403 -1.483 RESID 17 (H): HA 4.536 4.536 4.398 0.138 RESID 17 (H): C 174.763 174.763 177.671 -2.908 RESID 17 (H): CA 56.575 56.575 60.053 -3.478 RESID 17 (H): CB 26.721 26.721 29.830 -3.109 RESID 17 (H): H 8.054 8.054 7.993 0.061 RESID 18 (L): N 121.436 121.436 119.743 1.693 RESID 18 (L): HA 4.033 4.033 4.253 -0.220 RESID 18 (L): C 176.457 176.457 179.212 -2.755 RESID 18 (L): CA 55.367 55.367 57.462 -2.095 RESID 18 (L): CB 37.763 37.763 40.592 -2.829 RESID 18 (L): H 8.293 8.293 8.099 0.194 RESID 19 (V): N 119.696 119.696 120.162 -0.466 RESID 19 (V): HA 3.472 3.472 3.583 -0.111 RESID 19 (V): C 175.131 175.131 177.717 -2.586 RESID 19 (V): CA 64.947 64.947 67.528 -2.582 RESID 19 (V): CB 28.784 28.784 31.187 -2.403 RESID 19 (V): H 8.353 8.353 8.272 0.081 RESID 20 (H): N 116.899 116.899 119.808 -2.909 RESID 20 (H): HA 4.276 4.276 4.012 0.264 RESID 20 (H): C 174.567 174.567 177.459 -2.892 RESID 20 (H): CA 56.968 56.968 60.249 -3.281 RESID 20 (H): CB 26.581 26.581 29.876 -3.295 RESID 20 (H): H 7.902 7.902 8.412 -0.510 RESID 21 (K): N 119.225 119.225 119.184 0.041 RESID 21 (K): HA 3.989 3.989 3.902 0.087 RESID 21 (K): C 176.580 176.580 179.184 -2.604 RESID 21 (K): CA 55.995 55.995 59.317 -3.322 RESID 21 (K): CB 29.017 29.017 32.459 -3.442 RESID 21 (K): H 8.118 8.118 8.011 0.107 RESID 22 (L): N 121.345 121.345 120.885 0.460 RESID 22 (L): HA 3.993 3.993 3.960 0.033 RESID 22 (L): C 175.377 175.377 178.698 -3.321 RESID 22 (L): CA 55.995 55.995 58.272 -2.276 RESID 22 (L): CB 39.665 39.665 41.560 -1.895 RESID 22 (L): H 8.089 8.089 8.475 -0.386 RESID 23 (V): N 117.934 117.934 119.514 -1.580 RESID 23 (V): HA 3.472 3.472 3.648 -0.176 RESID 23 (V): C 174.960 174.960 178.255 -3.295 RESID 23 (V): CA 64.795 64.795 66.802 -2.007 RESID 23 (V): CB 28.782 28.782 31.095 -2.313 RESID 23 (V): H 8.064 8.064 8.074 -0.010 RESID 24 (Q): N 116.195 116.195 117.968 -1.773 RESID 24 (Q): HA 4.006 4.006 4.173 -0.167 RESID 24 (Q): C 174.419 174.419 178.365 -3.946 RESID 24 (Q): CA 55.338 55.338 58.689 -3.351 RESID 24 (Q): CB 26.172 26.172 28.489 -2.317 RESID 24 (Q): H 8.031 8.031 7.826 0.205 RESID 25 (A): N 119.206 119.206 121.849 -2.643 RESID 25 (A): HA 4.168 4.168 4.189 -0.021 RESID 25 (A): C 175.549 175.549 179.414 -3.865 RESID 25 (A): CA 51.133 51.133 54.680 -3.547 RESID 25 (A): CB 16.264 16.264 18.810 -2.546 RESID 25 (A): H 7.604 7.604 8.146 -0.542 RESID 26 (I): N 114.074 114.074 117.787 -3.713 RESID 26 (I): HA 3.920 3.920 3.958 -0.038 RESID 26 (I): C 172.529 172.529 175.494 -2.965 RESID 26 (I): CA 60.102 60.102 63.359 -3.257 RESID 26 (I): CB 36.440 36.440 38.964 -2.524 RESID 26 (I): H 7.542 7.542 8.080 -0.538 RESID 27 (F): N 120.068 120.068 119.254 0.814 RESID 27 (F): HA 4.934 4.934 4.973 -0.039 RESID 27 (F): CA 52.372 52.372 54.441 -2.069 RESID 27 (F): CB 37.499 37.499 39.487 -1.988 RESID 27 (F): H 8.164 8.164 8.439 -0.275 RESID 28 (P): HA 4.544 4.544 4.355 0.189 RESID 28 (P): C 174.518 174.518 176.460 -1.942 RESID 28 (P): CA 61.110 61.110 62.980 -1.869 RESID 28 (P): CB 29.111 29.111 32.033 -2.922 RESID 29 (T): N 114.499 114.499 119.650 -5.151 RESID 29 (T): HA 4.608 4.608 4.751 -0.143 RESID 29 (T): CA 55.840 55.840 59.823 -3.983 RESID 29 (T): CB 67.211 67.211 68.663 -1.452 RESID 29 (T): H 7.930 7.930 8.329 -0.399 RESID 30 (P): HA 4.364 4.364 4.551 -0.187 RESID 30 (P): C 173.437 173.437 175.808 -2.371 RESID 30 (P): CA 60.692 60.692 63.938 -3.246 RESID 30 (P): CB 29.114 29.114 32.702 -3.588 RESID 31 (D): N 120.184 120.184 117.098 3.086 RESID 31 (D): HA 4.949 4.949 4.859 0.090 RESID 31 (D): CA 48.694 48.694 52.147 -3.453 RESID 31 (D): CB 39.143 39.143 43.265 -4.122 RESID 31 (D): H 7.961 7.961 7.527 0.434 RESID 32 (P): HA 4.272 4.272 4.343 -0.071 RESID 32 (P): C 175.328 175.328 177.466 -2.138 RESID 32 (P): CA 61.901 61.901 64.526 -2.625 RESID 32 (P): CB 29.248 29.248 31.988 -2.740 RESID 33 (A): N 120.566 120.566 120.643 -0.077 RESID 33 (A): HA 4.210 4.210 4.210 -0.000 RESID 33 (A): C 176.187 176.187 179.407 -3.220 RESID 33 (A): CA 50.893 50.893 54.278 -3.385 RESID 33 (A): CB 15.658 15.658 17.976 -2.318 RESID 33 (A): H 8.274 8.274 8.969 -0.695 RESID 34 (A): N 120.927 120.927 121.124 -0.197 RESID 34 (A): HA 4.304 4.304 4.226 0.078 RESID 34 (A): C 175.598 175.598 179.063 -3.465 RESID 34 (A): CA 50.483 50.483 54.254 -3.771 RESID 34 (A): CB 16.254 16.254 18.626 -2.372 RESID 34 (A): H 7.789 7.789 7.647 0.142 RESID 35 (L): N 117.437 117.437 117.771 -0.334 RESID 35 (L): HA 4.208 4.208 4.305 -0.097 RESID 35 (L): C 174.935 174.935 177.063 -2.128 RESID 35 (L): CA 53.227 53.227 55.776 -2.549 RESID 35 (L): CB 40.532 40.532 41.828 -1.296 RESID 35 (L): H 7.631 7.631 7.574 0.057 RESID 36 (K): N 118.675 118.675 116.324 2.351 RESID 36 (K): HA 4.323 4.323 4.526 -0.203 RESID 36 (K): C 173.609 173.609 176.071 -2.462 RESID 36 (K): CA 53.576 53.576 55.076 -1.500 RESID 36 (K): CB 29.871 29.871 33.203 -3.332 RESID 36 (K): H 7.809 7.809 7.577 0.232 RESID 37 (D): N 119.985 119.985 121.606 -1.621 RESID 37 (D): HA 4.609 4.609 4.581 0.028 RESID 37 (D): C 174.198 174.198 178.013 -3.815 RESID 37 (D): CA 51.455 51.455 53.694 -2.240 RESID 37 (D): CB 39.301 39.301 42.944 -3.643 RESID 37 (D): H 7.844 7.844 7.550 0.294 RESID 38 (R): N 122.013 122.013 122.552 -0.539 RESID 38 (R): HA 4.254 4.254 4.053 0.201 RESID 38 (R): C 174.665 174.665 177.863 -3.198 RESID 38 (R): CA 54.613 54.613 58.514 -3.901 RESID 38 (R): CB 27.679 27.679 29.619 -1.940 RESID 38 (R): H 8.467 8.467 8.615 -0.148 RESID 39 (R): N 119.444 119.444 120.044 -0.600 RESID 39 (R): HA 4.205 4.205 4.006 0.199 RESID 39 (R): C 175.721 175.721 177.906 -2.185 RESID 39 (R): CA 55.600 55.600 58.900 -3.300 RESID 39 (R): CB 26.961 26.961 30.087 -3.126 RESID 39 (R): H 8.532 8.532 8.686 -0.154 RESID 40 (M): N 118.425 118.425 119.371 -0.946 RESID 40 (M): HA 4.450 4.450 4.147 0.303 RESID 40 (M): C 175.008 175.008 177.085 -2.077 RESID 40 (M): CA 53.438 53.438 57.824 -4.386 RESID 40 (M): CB 28.651 28.651 32.070 -3.419 RESID 40 (M): H 8.196 8.196 7.709 0.487 RESID 41 (E): N 119.303 119.303 118.113 1.190 RESID 41 (E): HA 4.011 4.011 3.885 0.126 RESID 41 (E): C 176.580 176.580 178.608 -2.028 RESID 41 (E): CA 57.107 57.107 59.650 -2.543 RESID 41 (E): CB 26.533 26.533 28.492 -1.959 RESID 41 (E): H 8.244 8.244 8.081 0.163 RESID 42 (N): N 117.737 117.737 118.619 -0.882 RESID 42 (N): HA 4.603 4.603 4.519 0.084 RESID 42 (N): C 174.812 174.812 177.415 -2.603 RESID 42 (N): CA 52.865 52.865 55.657 -2.792 RESID 42 (N): CB 35.088 35.088 38.275 -3.187 RESID 42 (N): H 8.258 8.258 7.501 0.757 RESID 43 (L): N 122.870 122.870 120.721 2.149 RESID 43 (L): HA 4.233 4.233 3.940 0.293 RESID 43 (L): C 175.745 175.745 178.963 -3.218 RESID 43 (L): CA 55.147 55.147 57.983 -2.836 RESID 43 (L): CB 38.933 38.933 41.856 -2.923 RESID 43 (L): H 7.905 7.905 7.873 0.032 RESID 44 (V): N 119.731 119.731 119.064 0.667 RESID 44 (V): HA 3.521 3.521 3.795 -0.274 RESID 44 (V): C 174.837 174.837 176.792 -1.955 RESID 44 (V): CA 64.133 64.133 65.139 -1.006 RESID 44 (V): CB 28.830 28.830 31.827 -2.997 RESID 44 (V): H 8.367 8.367 8.627 -0.260 RESID 45 (A): N 120.681 120.681 123.332 -2.651 RESID 45 (A): HA 4.085 4.085 4.007 0.078 RESID 45 (A): C 178.176 178.176 179.261 -1.085 RESID 45 (A): CA 52.667 52.667 55.256 -2.589 RESID 45 (A): CB 15.185 15.185 17.853 -2.668 RESID 45 (A): H 7.887 7.887 7.841 0.046 RESID 46 (Y): N 120.087 120.087 120.427 -0.340 RESID 46 (Y): HA 4.325 4.325 3.997 0.328 RESID 46 (Y): C 173.977 173.977 177.185 -3.208 RESID 46 (Y): CA 58.207 58.207 61.444 -3.237 RESID 46 (Y): CB 35.345 35.345 38.412 -3.067 RESID 46 (Y): H 7.948 7.948 8.309 -0.361 RESID 47 (A): N 122.205 122.205 121.344 0.861 RESID 47 (A): HA 3.768 3.768 3.679 0.089 RESID 47 (A): C 176.261 176.261 179.355 -3.094 RESID 47 (A): CA 52.425 52.425 55.484 -3.059 RESID 47 (A): CB 17.550 17.550 18.183 -0.633 RESID 47 (A): H 8.554 8.554 8.676 -0.122 RESID 48 (K): N 116.038 116.038 118.183 -2.145 RESID 48 (K): HA 4.057 4.057 3.948 0.109 RESID 48 (K): C 177.390 177.390 178.989 -1.599 RESID 48 (K): CA 56.600 56.600 59.895 -3.295 RESID 48 (K): CB 30.002 30.002 32.433 -2.431 RESID 48 (K): H 8.688 8.688 8.371 0.317 RESID 49 (K): N 123.286 123.286 119.329 3.957 RESID 49 (K): HA 4.109 4.109 4.027 0.082 RESID 49 (K): C 176.040 176.040 178.882 -2.842 RESID 49 (K): CA 56.413 56.413 59.406 -2.993 RESID 49 (K): CB 29.309 29.309 31.864 -2.555 RESID 49 (K): H 7.787 7.787 7.730 0.057 RESID 50 (V): N 119.334 119.334 121.266 -1.932 RESID 50 (V): HA 3.763 3.763 3.577 0.186 RESID 50 (V): C 175.770 175.770 177.837 -2.067 RESID 50 (V): CA 63.103 63.103 66.395 -3.292 RESID 50 (V): CB 28.798 28.798 30.523 -1.725 RESID 50 (V): H 8.138 8.138 8.389 -0.251 RESID 51 (E): N 120.288 120.288 120.340 -0.052 RESID 51 (E): HA 3.912 3.912 4.092 -0.180 RESID 51 (E): C 175.942 175.942 179.172 -3.230 RESID 51 (E): CA 58.680 58.680 59.933 -1.253 RESID 51 (E): CB 26.016 26.016 29.328 -3.312 RESID 51 (E): H 8.525 8.525 8.426 0.099 RESID 52 (G): N 106.799 106.799 106.908 -0.109 RESID 52 (G): C 173.904 173.904 176.204 -2.300 RESID 52 (G): CA 44.610 44.610 47.247 -2.637 RESID 52 (G): H 8.136 8.136 8.388 -0.252 RESID 53 (D): N 122.458 122.458 122.695 -0.237 RESID 53 (D): HA 4.610 4.610 4.463 0.147 RESID 53 (D): C 177.292 177.292 178.602 -1.310 RESID 53 (D): CA 54.276 54.276 57.299 -3.023 RESID 53 (D): CB 37.403 37.403 41.058 -3.655 RESID 53 (D): H 8.216 8.216 7.904 0.312 RESID 54 (M): N 120.917 120.917 117.226 3.691 RESID 54 (M): HA 4.448 4.448 4.308 0.140 RESID 54 (M): C 174.984 174.984 178.661 -3.677 RESID 54 (M): CA 55.931 55.931 58.711 -2.780 RESID 54 (M): CB 29.526 29.526 32.418 -2.892 RESID 54 (M): H 8.160 8.160 7.988 0.172 RESID 55 (Y): N 121.289 121.289 121.743 -0.454 RESID 55 (Y): HA 4.372 4.372 3.815 0.557 RESID 55 (Y): C 175.205 175.205 178.538 -3.333 RESID 55 (Y): CA 59.261 59.261 62.235 -2.974 RESID 55 (Y): CB 36.197 36.197 38.502 -2.305 RESID 55 (Y): H 9.332 9.332 8.958 0.374 RESID 56 (E): N 114.558 114.558 116.493 -1.935 RESID 56 (E): HA 4.303 4.303 4.269 0.034 RESID 56 (E): C 175.500 175.500 177.566 -2.066 RESID 56 (E): CA 55.307 55.307 58.090 -2.783 RESID 56 (E): CB 27.416 27.416 29.327 -1.911 RESID 56 (E): H 8.026 8.026 8.187 -0.161 RESID 57 (S): N 112.751 112.751 113.433 -0.682 RESID 57 (S): HA 4.438 4.438 4.450 -0.012 RESID 57 (S): C 172.701 172.701 174.225 -1.524 RESID 57 (S): CA 57.594 57.594 59.694 -2.100 RESID 57 (S): CB 61.623 61.623 64.044 -2.421 RESID 57 (S): H 8.012 8.012 7.860 0.152 RESID 58 (A): N 123.837 123.837 121.854 1.983 RESID 58 (A): HA 4.245 4.245 4.577 -0.332 RESID 58 (A): C 175.377 175.377 176.279 -0.902 RESID 58 (A): CA 50.053 50.053 50.676 -0.623 RESID 58 (A): CB 16.741 16.741 20.890 -4.149 RESID 58 (A): H 8.210 8.210 7.286 0.924 RESID 59 (N): N 117.387 117.387 114.736 2.651 RESID 59 (N): HA 5.111 5.111 4.568 0.543 RESID 59 (N): C 171.375 171.375 173.998 -2.623 RESID 59 (N): CA 50.683 50.683 53.180 -2.497 RESID 59 (N): CB 37.456 37.456 39.690 -2.234 RESID 59 (N): H 9.204 9.204 9.119 0.085 RESID 60 (S): N 111.454 111.454 111.351 0.103 RESID 60 (S): HA 3.777 3.777 3.141 0.636 RESID 60 (S): C 169.239 169.239 173.682 -4.443 RESID 60 (S): CA 53.783 53.783 56.100 -2.317 RESID 60 (S): CB 62.290 62.290 64.432 -2.142 RESID 60 (S): H 6.938 6.938 6.757 0.181 RESID 61 (R): N 121.891 121.891 123.327 -1.436 RESID 61 (R): HA 3.264 3.264 4.245 -0.981 RESID 61 (R): C 174.346 174.346 177.378 -3.032 RESID 61 (R): CA 56.196 56.196 58.712 -2.516 RESID 61 (R): CB 27.429 27.429 29.818 -2.389 RESID 61 (R): H 8.712 8.712 8.865 -0.153 RESID 62 (D): N 116.930 116.930 120.127 -3.197 RESID 62 (D): HA 4.382 4.382 4.434 -0.052 RESID 62 (D): C 176.040 176.040 177.786 -1.746 RESID 62 (D): CA 54.560 54.560 58.263 -3.703 RESID 62 (D): CB 37.727 37.727 40.503 -2.776 RESID 62 (D): H 8.158 8.158 7.837 0.321 RESID 63 (E): N 121.169 121.169 120.117 1.052 RESID 63 (E): HA 4.020 4.020 4.047 -0.027 RESID 63 (E): C 174.370 174.370 178.582 -4.212 RESID 63 (E): CA 56.967 56.967 59.318 -2.351 RESID 63 (E): H 7.812 7.812 7.933 -0.121 RESID 64 (Y): N 121.536 121.536 120.886 0.650 RESID 64 (Y): HA 4.010 4.010 4.169 -0.159 RESID 64 (Y): C 173.315 173.315 177.542 -4.227 RESID 64 (Y): CA 58.106 58.106 60.958 -2.852 RESID 64 (Y): CB 36.026 36.026 38.400 -2.374 RESID 64 (Y): H 7.380 7.380 8.085 -0.705 RESID 65 (Y): N 115.653 115.653 120.092 -4.439 RESID 65 (Y): HA 3.994 3.994 3.614 0.380 RESID 65 (Y): C 176.089 176.089 177.647 -1.558 RESID 65 (Y): CA 58.106 58.106 59.796 -1.690 RESID 65 (Y): CB 35.063 35.063 37.907 -2.844 RESID 65 (Y): H 8.125 8.125 8.687 -0.562 RESID 66 (H): N 117.920 117.920 119.261 -1.341 RESID 66 (H): HA 4.313 4.313 3.999 0.314 RESID 66 (H): C 174.370 174.370 177.501 -3.131 RESID 66 (H): CA 56.954 56.954 60.200 -3.246 RESID 66 (H): CB 26.053 26.053 30.527 -4.474 RESID 66 (H): H 8.284 8.284 7.918 0.366 RESID 67 (L): N 120.715 120.715 117.898 2.817 RESID 67 (L): HA 4.012 4.012 4.308 -0.296 RESID 67 (L): C 178.004 178.004 179.019 -1.015 RESID 67 (L): CA 55.247 55.247 57.602 -2.355 RESID 67 (L): CB 39.051 39.051 41.518 -2.467 RESID 67 (L): H 9.048 9.048 8.403 0.645 RESID 68 (L): N 120.455 120.455 119.513 0.942 RESID 68 (L): HA 3.877 3.877 4.405 -0.528 RESID 68 (L): C 175.426 175.426 178.606 -3.180 RESID 68 (L): CA 55.107 55.107 57.416 -2.309 RESID 68 (L): CB 39.147 39.147 40.780 -1.633 RESID 68 (L): H 7.854 7.854 8.265 -0.411 RESID 69 (A): N 120.770 120.770 122.236 -1.466 RESID 69 (A): HA 3.897 3.897 3.855 0.042 RESID 69 (A): C 177.341 177.341 179.859 -2.518 RESID 69 (A): CA 52.600 52.600 55.095 -2.495 RESID 69 (A): CB 15.404 15.404 17.690 -2.286 RESID 69 (A): H 8.151 8.151 8.394 -0.243 RESID 70 (E): N 117.527 117.527 117.986 -0.459 RESID 70 (E): HA 4.067 4.067 3.767 0.300 RESID 70 (E): C 177.931 177.931 178.867 -0.936 RESID 70 (E): CA 56.405 56.405 59.228 -2.823 RESID 70 (E): CB 27.008 27.008 29.408 -2.400 RESID 70 (E): H 8.299 8.299 8.046 0.253 RESID 71 (K): N 119.753 119.753 120.111 -0.358 RESID 71 (K): HA 4.188 4.188 4.152 0.036 RESID 71 (K): C 174.960 174.960 178.836 -3.876 RESID 71 (K): CA 55.184 55.184 58.844 -3.660 RESID 71 (K): CB 28.987 28.987 31.826 -2.838 RESID 71 (K): H 7.921 7.921 7.755 0.166 RESID 72 (I): N 118.881 118.881 121.620 -2.739 RESID 72 (I): HA 3.511 3.511 3.792 -0.281 RESID 72 (I): C 174.518 174.518 176.556 -2.038 RESID 72 (I): CA 63.283 63.283 64.423 -1.140 RESID 72 (I): CB 35.069 35.069 38.253 -3.184 RESID 72 (I): H 8.239 8.239 8.443 -0.204 RESID 73 (Y): N 118.976 118.976 120.621 -1.645 RESID 73 (Y): HA 4.308 4.308 3.943 0.365 RESID 73 (Y): C 175.672 175.672 177.596 -1.924 RESID 73 (Y): CA 58.207 58.207 61.778 -3.571 RESID 73 (Y): CB 35.287 35.287 38.169 -2.882 RESID 73 (Y): H 7.954 7.954 8.078 -0.124 RESID 74 (K): N 118.853 118.853 118.532 0.321 RESID 74 (K): HA 3.889 3.889 3.934 -0.045 RESID 74 (K): C 176.826 176.826 178.642 -1.816 RESID 74 (K): CA 57.000 57.000 59.357 -2.357 RESID 74 (K): CB 29.969 29.969 32.234 -2.265 RESID 74 (K): H 8.227 8.227 8.296 -0.069 RESID 75 (I): N 120.671 120.671 122.013 -1.342 RESID 75 (I): HA 3.795 3.795 3.662 0.133 RESID 75 (I): C 175.131 175.131 177.872 -2.741 RESID 75 (I): CA 62.428 62.428 63.987 -1.559 RESID 75 (I): CB 35.443 35.443 37.529 -2.086 RESID 75 (I): H 8.361 8.361 7.974 0.387 RESID 76 (Q): N 118.685 118.685 118.818 -0.133 RESID 76 (Q): HA 3.996 3.996 3.921 0.075 RESID 76 (Q): C 176.580 176.580 178.657 -2.077 RESID 76 (Q): CA 56.813 56.813 59.133 -2.320 RESID 76 (Q): CB 25.469 25.469 28.647 -3.178 RESID 76 (Q): H 8.369 8.369 8.155 0.214 RESID 77 (K): N 119.639 119.639 117.755 1.884 RESID 77 (K): HA 4.028 4.028 4.007 0.021 RESID 77 (K): C 176.359 176.359 178.904 -2.545 RESID 77 (K): CA 55.760 55.760 58.890 -3.130 RESID 77 (K): CB 29.093 29.093 31.885 -2.792 RESID 77 (K): H 8.205 8.205 7.752 0.453 RESID 78 (E): N 120.496 120.496 121.498 -1.002 RESID 78 (E): HA 4.090 4.090 4.044 0.046 RESID 78 (E): C 176.678 176.678 178.784 -2.106 RESID 78 (E): CA 56.173 56.173 59.158 -2.985 RESID 78 (E): CB 26.691 26.691 29.253 -2.562 RESID 78 (E): H 8.102 8.102 7.998 0.104 RESID 79 (L): N 119.773 119.773 118.205 1.568 RESID 79 (L): HA 4.104 4.104 4.054 0.050 RESID 79 (L): C 176.850 176.850 179.166 -2.316 RESID 79 (L): CA 54.960 54.960 58.539 -3.579 RESID 79 (L): CB 38.857 38.857 41.027 -2.170 RESID 79 (L): H 8.258 8.258 7.862 0.396 RESID 80 (E): N 120.071 120.071 119.951 0.120 RESID 80 (E): C 176.285 176.285 178.936 -2.651 RESID 80 (E): H 8.008 8.008 8.015 -0.007 RESID 81 (E): HA 4.107 4.107 4.075 0.032 RESID 81 (E): C 176.065 176.065 178.984 -2.919 RESID 81 (E): CA 56.373 56.373 59.211 -2.838 RESID 81 (E): CB 26.969 26.969 29.551 -2.582 RESID 82 (K): HA 4.174 4.174 4.144 0.030 RESID 82 (K): C 176.261 176.261 178.538 -2.277 RESID 82 (K): CA 55.453 55.453 58.320 -2.867 RESID 82 (K): CB 27.001 27.001 32.199 -5.198 RESID 83 (R): N 119.231 119.231 119.785 -0.554 RESID 83 (R): HA 4.180 4.180 4.177 0.003 RESID 83 (R): C 175.033 175.033 178.419 -3.386 RESID 83 (R): CA 55.588 55.588 57.693 -2.105 RESID 83 (R): CB 27.996 27.996 30.304 -2.308 RESID 83 (R): H 7.992 7.992 7.837 0.155 RESID 84 (R): N 118.933 118.933 120.020 -1.087 RESID 84 (R): HA 4.263 4.263 4.263 -0.000 RESID 84 (R): C 174.321 174.321 176.311 -1.990 RESID 84 (R): CA 54.578 54.578 56.522 -1.944 RESID 84 (R): CB 28.051 28.051 30.768 -2.717 RESID 84 (R): H 7.934 7.934 7.832 0.102 RESID 85 (S): N 115.135 115.135 114.225 0.910 RESID 85 (S): HA 4.444 4.444 4.246 0.198 RESID 85 (S): C 171.547 171.547 174.214 -2.667 RESID 85 (S): CA 56.279 56.279 58.750 -2.471 RESID 85 (S): CB 60.910 60.910 62.229 -1.319 RESID 85 (S): H 7.992 7.992 8.287 -0.295 RESID 86 (R): N 122.081 122.081 122.919 -0.838 RESID 86 (R): HA 4.430 4.430 4.502 -0.072 RESID 86 (R): C 172.480 172.480 175.772 -3.292 RESID 86 (R): CA 53.280 53.280 55.833 -2.553 RESID 86 (R): CB 27.876 27.876 30.818 -2.942 RESID 86 (R): H 7.945 7.945 8.147 -0.202 N HA C CA CB H RESID 3 (R): -1.056 -0.157 -2.494 -2.587 -2.742 -0.089 RESID 4 (K): -4.810 -0.249 -1.806 -3.287 -3.021 0.013 RESID 5 (G): -1.358 ----- -1.653 -2.146 ----- -0.256 RESID 6 (W): -2.982 0.139 -2.390 -1.812 -2.670 0.162 RESID 7 (H): 2.223 -0.656 -2.425 -3.885 -1.114 -0.560 RESID 8 (E): -1.737 -0.384 -2.621 -1.400 -3.179 0.218 RESID 9 (H): -3.320 0.294 -2.995 -4.920 -3.156 -0.402 RESID 10 (V): -0.090 0.221 -3.987 -1.322 -0.610 -0.195 RESID 11 (T): -7.620 0.230 -2.808 -4.630 -1.969 -0.885 RESID 12 (Q): -3.830 -0.040 -2.390 -4.431 -3.295 0.027 RESID 13 (D): -0.337 -0.082 -2.575 -2.367 -2.996 -0.191 RESID 14 (L): 1.637 0.128 -1.853 -2.393 -2.812 -0.011 RESID 15 (R): -0.688 -0.178 -2.763 -1.562 -1.502 -0.468 RESID 16 (S): -2.441 -0.153 -1.932 -2.426 -2.869 -0.100 RESID 17 (H): -1.483 0.138 -2.908 -3.478 -3.109 0.061 RESID 18 (L): 1.693 -0.220 -2.755 -2.095 -2.829 0.194 RESID 19 (V): -0.466 -0.111 -2.586 -2.582 -2.403 0.081 RESID 20 (H): -2.909 0.264 -2.892 -3.281 -3.295 -0.510 RESID 21 (K): 0.041 0.087 -2.604 -3.322 -3.442 0.107 RESID 22 (L): 0.460 0.033 -3.321 -2.276 -1.895 -0.386 RESID 23 (V): -1.580 -0.176 -3.295 -2.007 -2.313 -0.010 RESID 24 (Q): -1.773 -0.167 -3.946 -3.351 -2.317 0.205 RESID 25 (A): -2.643 -0.021 -3.865 -3.547 -2.546 -0.542 RESID 26 (I): -3.713 -0.038 -2.965 -3.257 -2.524 -0.538 RESID 27 (F): 0.814 -0.039 ----- -2.069 -1.988 -0.275 RESID 28 (P): ----- 0.189 -1.942 -1.869 -2.922 ----- RESID 29 (T): -5.151 -0.143 ----- -3.983 -1.452 -0.399 RESID 30 (P): ----- -0.187 -2.371 -3.246 -3.588 ----- RESID 31 (D): 3.086 0.090 ----- -3.453 -4.122 0.434 RESID 32 (P): ----- -0.071 -2.138 -2.625 -2.740 ----- RESID 33 (A): -0.077 -0.000 -3.220 -3.385 -2.318 -0.695 RESID 34 (A): -0.197 0.078 -3.465 -3.771 -2.372 0.142 RESID 35 (L): -0.334 -0.097 -2.128 -2.549 -1.296 0.057 RESID 36 (K): 2.351 -0.203 -2.462 -1.500 -3.332 0.232 RESID 37 (D): -1.621 0.028 -3.815 -2.240 -3.643 0.294 RESID 38 (R): -0.539 0.201 -3.198 -3.901 -1.940 -0.148 RESID 39 (R): -0.600 0.199 -2.185 -3.300 -3.126 -0.154 RESID 40 (M): -0.946 0.303 -2.077 -4.386 -3.419 0.487 RESID 41 (E): 1.190 0.126 -2.028 -2.543 -1.959 0.163 RESID 42 (N): -0.882 0.084 -2.603 -2.792 -3.187 0.757 RESID 43 (L): 2.149 0.293 -3.218 -2.836 -2.923 0.032 RESID 44 (V): 0.667 -0.274 -1.955 -1.006 -2.997 -0.260 RESID 45 (A): -2.651 0.078 -1.085 -2.589 -2.668 0.046 RESID 46 (Y): -0.340 0.328 -3.208 -3.237 -3.067 -0.361 RESID 47 (A): 0.861 0.089 -3.094 -3.059 -0.633 -0.122 RESID 48 (K): -2.145 0.109 -1.599 -3.295 -2.431 0.317 RESID 49 (K): 3.957 0.082 -2.842 -2.993 -2.555 0.057 RESID 50 (V): -1.932 0.186 -2.067 -3.292 -1.725 -0.251 RESID 51 (E): -0.052 -0.180 -3.230 -1.253 -3.312 0.099 RESID 52 (G): -0.109 ----- -2.300 -2.637 ----- -0.252 RESID 53 (D): -0.237 0.147 -1.310 -3.023 -3.655 0.312 RESID 54 (M): 3.691 0.140 -3.677 -2.780 -2.892 0.172 RESID 55 (Y): -0.454 0.557 -3.333 -2.974 -2.305 0.374 RESID 56 (E): -1.935 0.034 -2.066 -2.783 -1.911 -0.161 RESID 57 (S): -0.682 -0.012 -1.524 -2.100 -2.421 0.152 RESID 58 (A): 1.983 -0.332 -0.902 -0.623 -4.149 0.924 RESID 59 (N): 2.651 0.543 -2.623 -2.497 -2.234 0.085 RESID 60 (S): 0.103 0.636 -4.443 -2.317 -2.142 0.181 RESID 61 (R): -1.436 -0.981 -3.032 -2.516 -2.389 -0.153 RESID 62 (D): -3.197 -0.052 -1.746 -3.703 -2.776 0.321 RESID 63 (E): 1.052 -0.027 -4.212 -2.351 ----- -0.121 RESID 64 (Y): 0.650 -0.159 -4.227 -2.852 -2.374 -0.705 RESID 65 (Y): -4.439 0.380 -1.558 -1.690 -2.844 -0.562 RESID 66 (H): -1.341 0.314 -3.131 -3.246 -4.474 0.366 RESID 67 (L): 2.817 -0.296 -1.015 -2.355 -2.467 0.645 RESID 68 (L): 0.942 -0.528 -3.180 -2.309 -1.633 -0.411 RESID 69 (A): -1.466 0.042 -2.518 -2.495 -2.286 -0.243 RESID 70 (E): -0.459 0.300 -0.936 -2.823 -2.400 0.253 RESID 71 (K): -0.358 0.036 -3.876 -3.660 -2.838 0.166 RESID 72 (I): -2.739 -0.281 -2.038 -1.140 -3.184 -0.204 RESID 73 (Y): -1.645 0.365 -1.924 -3.571 -2.882 -0.124 RESID 74 (K): 0.321 -0.045 -1.816 -2.357 -2.265 -0.069 RESID 75 (I): -1.342 0.133 -2.741 -1.559 -2.086 0.387 RESID 76 (Q): -0.133 0.075 -2.077 -2.320 -3.178 0.214 RESID 77 (K): 1.884 0.021 -2.545 -3.130 -2.792 0.453 RESID 78 (E): -1.002 0.046 -2.106 -2.985 -2.562 0.104 RESID 79 (L): 1.568 0.050 -2.316 -3.579 -2.170 0.396 RESID 80 (E): 0.120 ----- -2.651 ----- ----- -0.007 RESID 81 (E): ----- 0.032 -2.919 -2.838 -2.582 ----- RESID 82 (K): ----- 0.030 -2.277 -2.867 -5.198 ----- RESID 83 (R): -0.554 0.003 -3.386 -2.105 -2.308 0.155 RESID 84 (R): -1.087 -0.000 -1.990 -1.944 -2.717 0.102 RESID 85 (S): 0.910 0.198 -2.667 -2.471 -1.319 -0.295 RESID 86 (R): -0.838 -0.072 -3.292 -2.553 -2.942 -0.202 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 80 Average Difference: 0.571 +/- 2.072 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 86 Average Difference: -0.034 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.696 ppm Count: 82 Average Difference: 2.578 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 2.851 ppm Count: 84 Average Difference: 2.730 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 2.740 ppm Count: 81 Average Difference: 2.631 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 80 Average Difference: 0.014 +/- 0.339 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 117.764 1.820 RESID 2 (V): HA 4.209 4.209 4.457 -0.248 RESID 2 (V): C 173.265 173.265 176.064 -2.799 RESID 2 (V): CA 59.306 59.306 61.024 -1.718 RESID 2 (V): CB 30.293 30.293 33.505 -3.212 RESID 2 (V): H 8.548 8.548 8.274 0.274 RESID 3 (R): N 125.487 125.487 124.680 0.807 RESID 3 (R): HA 4.426 4.426 4.380 0.046 RESID 3 (R): C 173.364 173.364 175.480 -2.116 RESID 3 (R): CA 53.333 53.333 54.941 -1.608 RESID 3 (R): CB 28.043 28.043 28.952 -0.909 RESID 3 (R): H 8.544 8.544 8.447 0.097 RESID 4 (K): N 122.802 122.802 124.223 -1.421 RESID 4 (K): HA 4.322 4.322 4.478 -0.156 RESID 4 (K): C 174.886 174.886 177.052 -2.166 RESID 4 (K): CA 51.775 51.775 55.428 -3.653 RESID 4 (K): CB 30.974 30.974 32.503 -1.529 RESID 4 (K): H 8.078 8.078 8.049 0.029 RESID 5 (G): N 112.276 112.276 112.743 -0.467 RESID 5 (G): C 173.904 173.904 175.517 -1.613 RESID 5 (G): CA 44.723 44.723 46.819 -2.096 RESID 5 (G): H 8.757 8.757 9.183 -0.426 RESID 6 (W): N 118.654 118.654 120.363 -1.709 RESID 6 (W): HA 4.554 4.554 4.725 -0.171 RESID 6 (W): C 175.181 175.181 177.438 -2.257 RESID 6 (W): CA 55.224 55.224 56.323 -1.099 RESID 6 (W): CB 25.139 25.139 27.504 -2.365 RESID 6 (W): H 7.960 7.960 7.991 -0.031 RESID 7 (H): N 119.803 119.803 118.807 0.996 RESID 7 (H): HA 3.553 3.553 4.182 -0.629 RESID 7 (H): C 174.217 174.217 176.906 -2.689 RESID 7 (H): CA 53.862 53.862 58.771 -4.909 RESID 7 (H): CB 27.385 27.385 28.966 -1.581 RESID 7 (H): H 6.987 6.987 7.999 -1.012 RESID 8 (E): N 116.366 116.366 117.872 -1.506 RESID 8 (E): HA 4.012 4.012 4.156 -0.144 RESID 8 (E): C 174.029 174.029 176.449 -2.420 RESID 8 (E): CA 55.341 55.341 56.949 -1.608 RESID 8 (E): CB 26.724 26.724 29.898 -3.174 RESID 8 (E): H 7.632 7.632 7.276 0.356 RESID 9 (H): N 113.514 113.514 115.571 -2.057 RESID 9 (H): HA 4.914 4.914 4.772 0.142 RESID 9 (H): C 171.776 171.776 174.020 -2.244 RESID 9 (H): CA 52.450 52.450 56.287 -3.837 RESID 9 (H): CB 28.127 28.127 31.437 -3.310 RESID 9 (H): H 7.566 7.566 8.070 -0.504 RESID 10 (V): N 120.591 120.591 120.209 0.382 RESID 10 (V): HA 4.578 4.578 4.469 0.109 RESID 10 (V): C 171.768 171.768 174.555 -2.787 RESID 10 (V): CA 59.230 59.230 60.477 -1.246 RESID 10 (V): CB 30.654 30.654 33.569 -2.915 RESID 10 (V): H 7.546 7.546 7.262 0.284 RESID 11 (T): N 115.204 115.204 123.166 -7.962 RESID 11 (T): HA 4.624 4.624 4.595 0.029 RESID 11 (T): C 172.750 172.750 175.632 -2.882 RESID 11 (T): CA 57.381 57.381 61.644 -4.263 RESID 11 (T): CB 68.391 68.391 70.310 -1.919 RESID 11 (T): H 7.565 7.565 8.421 -0.856 RESID 12 (Q): N 120.246 120.246 123.911 -3.665 RESID 12 (Q): HA 3.865 3.865 3.994 -0.129 RESID 12 (Q): C 175.328 175.328 177.377 -2.049 RESID 12 (Q): CA 56.052 56.052 60.264 -4.212 RESID 12 (Q): CB 25.333 25.333 28.382 -3.049 RESID 12 (Q): H 8.935 8.935 8.994 -0.059 RESID 13 (D): N 117.843 117.843 118.257 -0.414 RESID 13 (D): HA 4.379 4.379 4.482 -0.103 RESID 13 (D): C 175.696 175.696 178.513 -2.817 RESID 13 (D): CA 54.399 54.399 56.968 -2.569 RESID 13 (D): CB 37.521 37.521 40.462 -2.941 RESID 13 (D): H 8.422 8.422 8.750 -0.328 RESID 14 (L): N 122.835 122.835 121.453 1.382 RESID 14 (L): HA 4.315 4.315 4.313 0.002 RESID 14 (L): C 176.384 176.384 178.065 -1.681 RESID 14 (L): CA 55.413 55.413 57.993 -2.580 RESID 14 (L): CB 38.916 38.916 41.810 -2.894 RESID 14 (L): H 7.653 7.653 7.873 -0.220 RESID 15 (R): N 118.184 118.184 119.021 -0.837 RESID 15 (R): HA 4.089 4.089 4.375 -0.286 RESID 15 (R): C 176.261 176.261 179.008 -2.747 RESID 15 (R): CA 57.573 57.573 59.211 -1.638 RESID 15 (R): CB 27.720 27.720 29.425 -1.705 RESID 15 (R): H 7.844 7.844 8.507 -0.663 RESID 16 (S): N 112.715 112.715 115.176 -2.461 RESID 16 (S): HA 4.140 4.140 4.321 -0.181 RESID 16 (S): C 174.640 174.640 176.737 -2.097 RESID 16 (S): CA 58.907 58.907 61.403 -2.496 RESID 16 (S): CB 60.023 60.023 62.943 -2.920 RESID 16 (S): H 8.439 8.439 8.623 -0.184 RESID 17 (H): N 121.920 121.920 123.303 -1.383 RESID 17 (H): HA 4.536 4.536 4.482 0.054 RESID 17 (H): C 174.763 174.763 177.685 -2.922 RESID 17 (H): CA 56.575 56.575 60.083 -3.508 RESID 17 (H): CB 26.721 26.721 29.876 -3.155 RESID 17 (H): H 8.054 8.054 7.991 0.063 RESID 18 (L): N 121.436 121.436 120.694 0.742 RESID 18 (L): HA 4.033 4.033 4.026 0.007 RESID 18 (L): C 176.457 176.457 178.899 -2.442 RESID 18 (L): CA 55.367 55.367 57.953 -2.586 RESID 18 (L): CB 37.763 37.763 41.130 -3.367 RESID 18 (L): H 8.293 8.293 8.348 -0.055 RESID 19 (V): N 119.696 119.696 119.795 -0.099 RESID 19 (V): HA 3.472 3.472 3.485 -0.013 RESID 19 (V): C 175.131 175.131 177.534 -2.403 RESID 19 (V): CA 64.947 64.947 67.292 -2.345 RESID 19 (V): CB 28.784 28.784 31.334 -2.550 RESID 19 (V): H 8.353 8.353 8.476 -0.123 RESID 20 (H): N 116.899 116.899 119.825 -2.926 RESID 20 (H): HA 4.276 4.276 4.038 0.238 RESID 20 (H): C 174.567 174.567 177.374 -2.807 RESID 20 (H): CA 56.968 56.968 60.184 -3.216 RESID 20 (H): CB 26.581 26.581 29.723 -3.142 RESID 20 (H): H 7.902 7.902 8.192 -0.290 RESID 21 (K): N 119.225 119.225 118.973 0.252 RESID 21 (K): HA 3.989 3.989 3.823 0.166 RESID 21 (K): C 176.580 176.580 179.100 -2.520 RESID 21 (K): CA 55.995 55.995 59.344 -3.349 RESID 21 (K): CB 29.017 29.017 32.402 -3.385 RESID 21 (K): H 8.118 8.118 8.020 0.098 RESID 22 (L): N 121.345 121.345 121.327 0.018 RESID 22 (L): HA 3.993 3.993 3.855 0.138 RESID 22 (L): C 175.377 175.377 178.597 -3.220 RESID 22 (L): CA 55.995 55.995 58.329 -2.334 RESID 22 (L): CB 39.665 39.665 41.697 -2.033 RESID 22 (L): H 8.089 8.089 8.351 -0.262 RESID 23 (V): N 117.934 117.934 119.069 -1.135 RESID 23 (V): HA 3.472 3.472 3.675 -0.203 RESID 23 (V): C 174.960 174.960 178.674 -3.714 RESID 23 (V): CA 64.795 64.795 66.669 -1.874 RESID 23 (V): CB 28.782 28.782 30.954 -2.172 RESID 23 (V): H 8.064 8.064 8.412 -0.348 RESID 24 (Q): N 116.195 116.195 117.607 -1.412 RESID 24 (Q): HA 4.006 4.006 4.238 -0.232 RESID 24 (Q): C 174.419 174.419 178.161 -3.742 RESID 24 (Q): CA 55.338 55.338 58.594 -3.256 RESID 24 (Q): CB 26.172 26.172 28.483 -2.311 RESID 24 (Q): H 8.031 8.031 7.767 0.264 RESID 25 (A): N 119.206 119.206 122.481 -3.275 RESID 25 (A): HA 4.168 4.168 4.125 0.043 RESID 25 (A): C 175.549 175.549 179.325 -3.776 RESID 25 (A): CA 51.133 51.133 54.842 -3.709 RESID 25 (A): CB 16.264 16.264 18.759 -2.495 RESID 25 (A): H 7.604 7.604 7.680 -0.076 RESID 26 (I): N 114.074 114.074 117.717 -3.643 RESID 26 (I): HA 3.920 3.920 3.951 -0.031 RESID 26 (I): C 172.529 172.529 175.411 -2.882 RESID 26 (I): CA 60.102 60.102 62.618 -2.516 RESID 26 (I): CB 36.440 36.440 38.699 -2.259 RESID 26 (I): H 7.542 7.542 8.196 -0.654 RESID 27 (F): N 120.068 120.068 122.161 -2.093 RESID 27 (F): HA 4.934 4.934 4.983 -0.049 RESID 27 (F): CA 52.372 52.372 53.402 -1.030 RESID 27 (F): CB 37.499 37.499 39.708 -2.209 RESID 27 (F): H 8.164 8.164 8.146 0.018 RESID 28 (P): HA 4.544 4.544 4.364 0.180 RESID 28 (P): C 174.518 174.518 176.061 -1.543 RESID 28 (P): CA 61.110 61.110 62.721 -1.611 RESID 28 (P): CB 29.111 29.111 31.477 -2.366 RESID 29 (T): N 114.499 114.499 117.839 -3.340 RESID 29 (T): HA 4.608 4.608 3.866 0.742 RESID 29 (T): CA 55.840 55.840 59.618 -3.778 RESID 29 (T): CB 67.211 67.211 68.109 -0.898 RESID 29 (T): H 7.930 7.930 7.903 0.027 RESID 30 (P): HA 4.364 4.364 4.479 -0.115 RESID 30 (P): C 173.437 173.437 175.995 -2.558 RESID 30 (P): CA 60.692 60.692 63.913 -3.221 RESID 30 (P): CB 29.114 29.114 32.127 -3.014 RESID 31 (D): N 120.184 120.184 116.542 3.642 RESID 31 (D): HA 4.949 4.949 4.757 0.192 RESID 31 (D): CA 48.694 48.694 51.975 -3.281 RESID 31 (D): CB 39.143 39.143 42.365 -3.222 RESID 31 (D): H 7.961 7.961 7.857 0.104 RESID 32 (P): HA 4.272 4.272 4.388 -0.116 RESID 32 (P): C 175.328 175.328 177.243 -1.915 RESID 32 (P): CA 61.901 61.901 64.574 -2.673 RESID 32 (P): CB 29.248 29.248 32.064 -2.816 RESID 33 (A): N 120.566 120.566 120.295 0.271 RESID 33 (A): HA 4.210 4.210 4.344 -0.134 RESID 33 (A): C 176.187 176.187 178.975 -2.788 RESID 33 (A): CA 50.893 50.893 53.551 -2.658 RESID 33 (A): CB 15.658 15.658 17.981 -2.323 RESID 33 (A): H 8.274 8.274 8.767 -0.493 RESID 34 (A): N 120.927 120.927 121.259 -0.332 RESID 34 (A): HA 4.304 4.304 4.347 -0.043 RESID 34 (A): C 175.598 175.598 178.599 -3.001 RESID 34 (A): CA 50.483 50.483 53.872 -3.389 RESID 34 (A): CB 16.254 16.254 18.924 -2.670 RESID 34 (A): H 7.789 7.789 7.618 0.171 RESID 35 (L): N 117.437 117.437 118.370 -0.933 RESID 35 (L): HA 4.208 4.208 4.316 -0.108 RESID 35 (L): C 174.935 174.935 176.865 -1.930 RESID 35 (L): CA 53.227 53.227 55.655 -2.428 RESID 35 (L): CB 40.532 40.532 41.547 -1.016 RESID 35 (L): H 7.631 7.631 7.585 0.046 RESID 36 (K): N 118.675 118.675 116.390 2.285 RESID 36 (K): HA 4.323 4.323 4.487 -0.164 RESID 36 (K): C 173.609 173.609 175.926 -2.317 RESID 36 (K): CA 53.576 53.576 55.365 -1.789 RESID 36 (K): CB 29.871 29.871 33.029 -3.158 RESID 36 (K): H 7.809 7.809 7.579 0.230 RESID 37 (D): N 119.985 119.985 121.833 -1.848 RESID 37 (D): HA 4.609 4.609 4.693 -0.084 RESID 37 (D): C 174.198 174.198 176.863 -2.665 RESID 37 (D): CA 51.455 51.455 52.348 -0.893 RESID 37 (D): CB 39.301 39.301 42.882 -3.581 RESID 37 (D): H 7.844 7.844 7.645 0.199 RESID 38 (R): N 122.013 122.013 122.237 -0.224 RESID 38 (R): HA 4.254 4.254 4.051 0.203 RESID 38 (R): C 174.665 174.665 177.402 -2.737 RESID 38 (R): CA 54.613 54.613 58.362 -3.749 RESID 38 (R): CB 27.679 27.679 29.642 -1.963 RESID 38 (R): H 8.467 8.467 8.641 -0.174 RESID 39 (R): N 119.444 119.444 119.586 -0.142 RESID 39 (R): HA 4.205 4.205 4.150 0.055 RESID 39 (R): C 175.721 175.721 177.607 -1.886 RESID 39 (R): CA 55.600 55.600 58.015 -2.415 RESID 39 (R): CB 26.961 26.961 30.201 -3.240 RESID 39 (R): H 8.532 8.532 8.256 0.276 RESID 40 (M): N 118.425 118.425 119.380 -0.955 RESID 40 (M): HA 4.450 4.450 3.990 0.460 RESID 40 (M): C 175.008 175.008 176.823 -1.815 RESID 40 (M): CA 53.438 53.438 57.793 -4.355 RESID 40 (M): CB 28.651 28.651 31.951 -3.300 RESID 40 (M): H 8.196 8.196 7.731 0.465 RESID 41 (E): N 119.303 119.303 118.111 1.192 RESID 41 (E): HA 4.011 4.011 3.864 0.147 RESID 41 (E): C 176.580 176.580 178.768 -2.188 RESID 41 (E): CA 57.107 57.107 59.381 -2.274 RESID 41 (E): CB 26.533 26.533 28.479 -1.946 RESID 41 (E): H 8.244 8.244 8.481 -0.237 RESID 42 (N): N 117.737 117.737 118.793 -1.056 RESID 42 (N): HA 4.603 4.603 4.505 0.098 RESID 42 (N): C 174.812 174.812 177.619 -2.807 RESID 42 (N): CA 52.865 52.865 55.842 -2.977 RESID 42 (N): CB 35.088 35.088 38.546 -3.458 RESID 42 (N): H 8.258 8.258 7.777 0.481 RESID 43 (L): N 122.870 122.870 120.517 2.353 RESID 43 (L): HA 4.233 4.233 4.037 0.196 RESID 43 (L): C 175.745 175.745 179.099 -3.354 RESID 43 (L): CA 55.147 55.147 58.017 -2.870 RESID 43 (L): CB 38.933 38.933 41.878 -2.945 RESID 43 (L): H 7.905 7.905 7.793 0.112 RESID 44 (V): N 119.731 119.731 119.302 0.429 RESID 44 (V): HA 3.521 3.521 3.801 -0.280 RESID 44 (V): C 174.837 174.837 176.871 -2.034 RESID 44 (V): CA 64.133 64.133 65.081 -0.948 RESID 44 (V): CB 28.830 28.830 31.865 -3.035 RESID 44 (V): H 8.367 8.367 8.570 -0.203 RESID 45 (A): N 120.681 120.681 123.457 -2.776 RESID 45 (A): HA 4.085 4.085 4.018 0.067 RESID 45 (A): C 178.176 178.176 179.154 -0.978 RESID 45 (A): CA 52.667 52.667 55.328 -2.661 RESID 45 (A): CB 15.185 15.185 17.843 -2.658 RESID 45 (A): H 7.887 7.887 8.100 -0.213 RESID 46 (Y): N 120.087 120.087 120.359 -0.272 RESID 46 (Y): HA 4.325 4.325 4.014 0.311 RESID 46 (Y): C 173.977 173.977 177.222 -3.245 RESID 46 (Y): CA 58.207 58.207 61.480 -3.273 RESID 46 (Y): CB 35.345 35.345 38.369 -3.024 RESID 46 (Y): H 7.948 7.948 8.495 -0.546 RESID 47 (A): N 122.205 122.205 121.491 0.714 RESID 47 (A): HA 3.768 3.768 3.767 0.001 RESID 47 (A): C 176.261 176.261 179.285 -3.024 RESID 47 (A): CA 52.425 52.425 55.462 -3.037 RESID 47 (A): CB 17.550 17.550 18.193 -0.643 RESID 47 (A): H 8.554 8.554 8.489 0.065 RESID 48 (K): N 116.038 116.038 118.719 -2.681 RESID 48 (K): HA 4.057 4.057 3.965 0.092 RESID 48 (K): C 177.390 177.390 179.013 -1.623 RESID 48 (K): CA 56.600 56.600 59.848 -3.248 RESID 48 (K): CB 30.002 30.002 32.471 -2.469 RESID 48 (K): H 8.688 8.688 8.358 0.330 RESID 49 (K): N 123.286 123.286 119.714 3.572 RESID 49 (K): HA 4.109 4.109 4.022 0.087 RESID 49 (K): C 176.040 176.040 179.008 -2.968 RESID 49 (K): CA 56.413 56.413 59.297 -2.884 RESID 49 (K): CB 29.309 29.309 32.074 -2.765 RESID 49 (K): H 7.787 7.787 8.130 -0.343 RESID 50 (V): N 119.334 119.334 121.213 -1.879 RESID 50 (V): HA 3.763 3.763 3.483 0.280 RESID 50 (V): C 175.770 175.770 177.806 -2.036 RESID 50 (V): CA 63.103 63.103 66.774 -3.671 RESID 50 (V): CB 28.798 28.798 31.302 -2.505 RESID 50 (V): H 8.138 8.138 8.222 -0.084 RESID 51 (E): N 120.288 120.288 120.157 0.131 RESID 51 (E): HA 3.912 3.912 4.065 -0.153 RESID 51 (E): C 175.942 175.942 179.207 -3.265 RESID 51 (E): CA 58.680 58.680 59.798 -1.118 RESID 51 (E): CB 26.016 26.016 29.325 -3.309 RESID 51 (E): H 8.525 8.525 8.543 -0.018 RESID 52 (G): N 106.799 106.799 107.503 -0.704 RESID 52 (G): C 173.904 173.904 176.051 -2.147 RESID 52 (G): CA 44.610 44.610 47.305 -2.695 RESID 52 (G): H 8.136 8.136 8.578 -0.442 RESID 53 (D): N 122.458 122.458 123.446 -0.988 RESID 53 (D): HA 4.610 4.610 4.418 0.192 RESID 53 (D): C 177.292 177.292 178.666 -1.374 RESID 53 (D): CA 54.276 54.276 57.470 -3.194 RESID 53 (D): CB 37.403 37.403 41.116 -3.713 RESID 53 (D): H 8.216 8.216 7.895 0.321 RESID 54 (M): N 120.917 120.917 116.816 4.101 RESID 54 (M): HA 4.448 4.448 4.293 0.155 RESID 54 (M): C 174.984 174.984 178.475 -3.491 RESID 54 (M): CA 55.931 55.931 58.971 -3.040 RESID 54 (M): CB 29.526 29.526 32.181 -2.655 RESID 54 (M): H 8.160 8.160 7.974 0.186 RESID 55 (Y): N 121.289 121.289 121.499 -0.210 RESID 55 (Y): HA 4.372 4.372 3.873 0.499 RESID 55 (Y): C 175.205 175.205 176.789 -1.584 RESID 55 (Y): CA 59.261 59.261 62.112 -2.851 RESID 55 (Y): CB 36.197 36.197 38.478 -2.281 RESID 55 (Y): H 9.332 9.332 8.603 0.729 RESID 56 (E): N 114.558 114.558 115.877 -1.319 RESID 56 (E): HA 4.303 4.303 4.052 0.251 RESID 56 (E): C 175.500 175.500 178.948 -3.448 RESID 56 (E): CA 55.307 55.307 58.314 -3.007 RESID 56 (E): CB 27.416 27.416 29.983 -2.567 RESID 56 (E): H 8.026 8.026 8.388 -0.362 RESID 57 (S): N 112.751 112.751 117.153 -4.402 RESID 57 (S): HA 4.438 4.438 4.360 0.078 RESID 57 (S): C 172.701 172.701 175.037 -2.336 RESID 57 (S): CA 57.594 57.594 60.398 -2.804 RESID 57 (S): CB 61.623 61.623 63.644 -2.021 RESID 57 (S): H 8.012 8.012 7.878 0.134 RESID 58 (A): N 123.837 123.837 122.197 1.640 RESID 58 (A): HA 4.245 4.245 4.256 -0.011 RESID 58 (A): C 175.377 175.377 176.408 -1.031 RESID 58 (A): CA 50.053 50.053 52.584 -2.531 RESID 58 (A): CB 16.741 16.741 20.232 -3.491 RESID 58 (A): H 8.210 8.210 7.885 0.325 RESID 59 (N): N 117.387 117.387 114.981 2.406 RESID 59 (N): HA 5.111 5.111 4.863 0.248 RESID 59 (N): C 171.375 171.375 173.735 -2.360 RESID 59 (N): CA 50.683 50.683 52.826 -2.143 RESID 59 (N): CB 37.456 37.456 39.735 -2.279 RESID 59 (N): H 9.204 9.204 9.659 -0.455 RESID 60 (S): N 111.454 111.454 113.090 -1.636 RESID 60 (S): HA 3.777 3.777 3.611 0.166 RESID 60 (S): C 169.239 169.239 173.553 -4.314 RESID 60 (S): CA 53.783 53.783 56.030 -2.247 RESID 60 (S): CB 62.290 62.290 65.250 -2.960 RESID 60 (S): H 6.938 6.938 6.780 0.158 RESID 61 (R): N 121.891 121.891 123.948 -2.057 RESID 61 (R): HA 3.264 3.264 4.217 -0.953 RESID 61 (R): C 174.346 174.346 177.126 -2.780 RESID 61 (R): CA 56.196 56.196 59.114 -2.918 RESID 61 (R): CB 27.429 27.429 29.767 -2.338 RESID 61 (R): H 8.712 8.712 8.710 0.002 RESID 62 (D): N 116.930 116.930 118.762 -1.832 RESID 62 (D): HA 4.382 4.382 4.242 0.140 RESID 62 (D): C 176.040 176.040 178.420 -2.380 RESID 62 (D): CA 54.560 54.560 57.166 -2.606 RESID 62 (D): CB 37.727 37.727 39.556 -1.829 RESID 62 (D): H 8.158 8.158 8.694 -0.536 RESID 63 (E): N 121.169 121.169 121.105 0.064 RESID 63 (E): HA 4.020 4.020 4.065 -0.045 RESID 63 (E): C 174.370 174.370 178.434 -4.064 RESID 63 (E): CA 56.967 56.967 59.331 -2.364 RESID 63 (E): H 7.812 7.812 8.183 -0.371 RESID 64 (Y): N 121.536 121.536 120.634 0.902 RESID 64 (Y): HA 4.010 4.010 4.149 -0.139 RESID 64 (Y): C 173.315 173.315 177.601 -4.286 RESID 64 (Y): CA 58.106 58.106 60.922 -2.816 RESID 64 (Y): CB 36.026 36.026 38.259 -2.233 RESID 64 (Y): H 7.380 7.380 8.265 -0.885 RESID 65 (Y): N 115.653 115.653 120.079 -4.426 RESID 65 (Y): HA 3.994 3.994 3.562 0.432 RESID 65 (Y): C 176.089 176.089 177.426 -1.337 RESID 65 (Y): CA 58.106 58.106 61.124 -3.018 RESID 65 (Y): CB 35.063 35.063 37.971 -2.908 RESID 65 (Y): H 8.125 8.125 8.642 -0.517 RESID 66 (H): N 117.920 117.920 119.154 -1.234 RESID 66 (H): HA 4.313 4.313 4.372 -0.059 RESID 66 (H): C 174.370 174.370 177.600 -3.230 RESID 66 (H): CA 56.954 56.954 59.987 -3.033 RESID 66 (H): CB 26.053 26.053 30.622 -4.569 RESID 66 (H): H 8.284 8.284 8.003 0.281 RESID 67 (L): N 120.715 120.715 118.995 1.720 RESID 67 (L): HA 4.012 4.012 3.970 0.042 RESID 67 (L): C 178.004 178.004 178.642 -0.638 RESID 67 (L): CA 55.247 55.247 58.057 -2.810 RESID 67 (L): CB 39.051 39.051 41.323 -2.272 RESID 67 (L): H 9.048 9.048 8.563 0.485 RESID 68 (L): N 120.455 120.455 119.352 1.103 RESID 68 (L): HA 3.877 3.877 4.457 -0.580 RESID 68 (L): C 175.426 175.426 178.495 -3.069 RESID 68 (L): CA 55.107 55.107 57.251 -2.144 RESID 68 (L): CB 39.147 39.147 40.795 -1.648 RESID 68 (L): H 7.854 7.854 8.132 -0.278 RESID 69 (A): N 120.770 120.770 122.739 -1.969 RESID 69 (A): HA 3.897 3.897 3.921 -0.024 RESID 69 (A): C 177.341 177.341 179.818 -2.477 RESID 69 (A): CA 52.600 52.600 55.230 -2.630 RESID 69 (A): CB 15.404 15.404 17.852 -2.447 RESID 69 (A): H 8.151 8.151 8.463 -0.312 RESID 70 (E): N 117.527 117.527 118.236 -0.709 RESID 70 (E): HA 4.067 4.067 3.806 0.261 RESID 70 (E): C 177.931 177.931 178.944 -1.013 RESID 70 (E): CA 56.405 56.405 59.624 -3.219 RESID 70 (E): CB 27.008 27.008 29.256 -2.248 RESID 70 (E): H 8.299 8.299 8.166 0.133 RESID 71 (K): N 119.753 119.753 120.331 -0.578 RESID 71 (K): HA 4.188 4.188 4.121 0.067 RESID 71 (K): C 174.960 174.960 179.045 -4.085 RESID 71 (K): CA 55.184 55.184 58.834 -3.650 RESID 71 (K): CB 28.987 28.987 31.858 -2.871 RESID 71 (K): H 7.921 7.921 7.732 0.189 RESID 72 (I): N 118.881 118.881 120.551 -1.670 RESID 72 (I): HA 3.511 3.511 3.749 -0.238 RESID 72 (I): C 174.518 174.518 176.778 -2.260 RESID 72 (I): CA 63.283 63.283 64.431 -1.148 RESID 72 (I): CB 35.069 35.069 38.100 -3.031 RESID 72 (I): H 8.239 8.239 8.365 -0.126 RESID 73 (Y): N 118.976 118.976 120.721 -1.745 RESID 73 (Y): HA 4.308 4.308 3.916 0.392 RESID 73 (Y): C 175.672 175.672 177.050 -1.378 RESID 73 (Y): CA 58.207 58.207 62.190 -3.983 RESID 73 (Y): CB 35.287 35.287 38.405 -3.118 RESID 73 (Y): H 7.954 7.954 8.242 -0.288 RESID 74 (K): N 118.853 118.853 118.739 0.114 RESID 74 (K): HA 3.889 3.889 3.819 0.070 RESID 74 (K): C 176.826 176.826 179.002 -2.176 RESID 74 (K): CA 57.000 57.000 59.314 -2.314 RESID 74 (K): CB 29.969 29.969 32.037 -2.068 RESID 74 (K): H 8.227 8.227 8.355 -0.128 RESID 75 (I): N 120.671 120.671 121.605 -0.934 RESID 75 (I): HA 3.795 3.795 3.694 0.101 RESID 75 (I): C 175.131 175.131 177.909 -2.778 RESID 75 (I): CA 62.428 62.428 63.970 -1.542 RESID 75 (I): CB 35.443 35.443 37.582 -2.139 RESID 75 (I): H 8.361 8.361 7.923 0.438 RESID 76 (Q): N 118.685 118.685 118.951 -0.266 RESID 76 (Q): HA 3.996 3.996 3.921 0.075 RESID 76 (Q): C 176.580 176.580 178.487 -1.907 RESID 76 (Q): CA 56.813 56.813 59.325 -2.512 RESID 76 (Q): CB 25.469 25.469 28.625 -3.156 RESID 76 (Q): H 8.369 8.369 8.053 0.316 RESID 77 (K): N 119.639 119.639 118.368 1.271 RESID 77 (K): HA 4.028 4.028 4.002 0.026 RESID 77 (K): C 176.359 176.359 178.817 -2.458 RESID 77 (K): CA 55.760 55.760 58.970 -3.210 RESID 77 (K): CB 29.093 29.093 31.849 -2.756 RESID 77 (K): H 8.205 8.205 7.841 0.364 RESID 78 (E): N 120.496 120.496 121.387 -0.891 RESID 78 (E): HA 4.090 4.090 4.018 0.072 RESID 78 (E): C 176.678 176.678 178.813 -2.135 RESID 78 (E): CA 56.173 56.173 59.313 -3.140 RESID 78 (E): CB 26.691 26.691 29.306 -2.615 RESID 78 (E): H 8.102 8.102 7.980 0.122 RESID 79 (L): N 119.773 119.773 117.584 2.189 RESID 79 (L): HA 4.104 4.104 4.131 -0.027 RESID 79 (L): C 176.850 176.850 179.038 -2.188 RESID 79 (L): CA 54.960 54.960 58.429 -3.469 RESID 79 (L): CB 38.857 38.857 41.087 -2.230 RESID 79 (L): H 8.258 8.258 7.833 0.425 RESID 80 (E): N 120.071 120.071 120.356 -0.285 RESID 80 (E): C 176.285 176.285 178.945 -2.660 RESID 80 (E): H 8.008 8.008 8.097 -0.089 RESID 81 (E): HA 4.107 4.107 4.030 0.077 RESID 81 (E): C 176.065 176.065 178.927 -2.862 RESID 81 (E): CA 56.373 56.373 59.131 -2.758 RESID 81 (E): CB 26.969 26.969 29.347 -2.378 RESID 82 (K): HA 4.174 4.174 4.068 0.106 RESID 82 (K): C 176.261 176.261 179.005 -2.744 RESID 82 (K): CA 55.453 55.453 58.824 -3.371 RESID 82 (K): CB 27.001 27.001 31.913 -4.912 RESID 83 (R): N 119.231 119.231 118.884 0.347 RESID 83 (R): HA 4.180 4.180 4.173 0.007 RESID 83 (R): C 175.033 175.033 178.412 -3.379 RESID 83 (R): CA 55.588 55.588 57.716 -2.128 RESID 83 (R): CB 27.996 27.996 30.058 -2.062 RESID 83 (R): H 7.992 7.992 7.892 0.100 RESID 84 (R): N 118.933 118.933 118.466 0.467 RESID 84 (R): HA 4.263 4.263 4.187 0.076 RESID 84 (R): C 174.321 174.321 177.476 -3.155 RESID 84 (R): CA 54.578 54.578 58.651 -4.073 RESID 84 (R): CB 28.051 28.051 30.767 -2.716 RESID 84 (R): H 7.934 7.934 7.831 0.103 RESID 85 (S): N 115.135 115.135 111.897 3.238 RESID 85 (S): HA 4.444 4.444 4.604 -0.160 RESID 85 (S): C 171.547 171.547 175.925 -4.378 RESID 85 (S): CA 56.279 56.279 59.046 -2.767 RESID 85 (S): CB 60.910 60.910 65.054 -4.144 RESID 85 (S): H 7.992 7.992 8.222 -0.230 RESID 86 (R): N 122.081 122.081 120.918 1.163 RESID 86 (R): HA 4.430 4.430 4.127 0.303 RESID 86 (R): C 172.480 172.480 176.387 -3.907 RESID 86 (R): CA 53.280 53.280 57.887 -4.607 RESID 86 (R): CB 27.876 27.876 30.353 -2.477 RESID 86 (R): H 7.945 7.945 8.012 -0.067 N HA C CA CB H RESID 3 (R): 0.807 0.046 -2.116 -1.608 -0.909 0.097 RESID 4 (K): -1.421 -0.156 -2.166 -3.653 -1.529 0.029 RESID 5 (G): -0.467 ----- -1.613 -2.096 ----- -0.426 RESID 6 (W): -1.709 -0.171 -2.257 -1.099 -2.365 -0.031 RESID 7 (H): 0.996 -0.629 -2.689 -4.909 -1.581 -1.012 RESID 8 (E): -1.506 -0.144 -2.420 -1.608 -3.174 0.356 RESID 9 (H): -2.057 0.142 -2.244 -3.837 -3.310 -0.504 RESID 10 (V): 0.382 0.109 -2.787 -1.246 -2.915 0.284 RESID 11 (T): -7.962 0.029 -2.882 -4.263 -1.919 -0.856 RESID 12 (Q): -3.665 -0.129 -2.049 -4.212 -3.049 -0.059 RESID 13 (D): -0.414 -0.103 -2.817 -2.569 -2.941 -0.328 RESID 14 (L): 1.382 0.002 -1.681 -2.580 -2.894 -0.220 RESID 15 (R): -0.837 -0.286 -2.747 -1.638 -1.705 -0.663 RESID 16 (S): -2.461 -0.181 -2.097 -2.496 -2.920 -0.184 RESID 17 (H): -1.383 0.054 -2.922 -3.508 -3.155 0.063 RESID 18 (L): 0.742 0.007 -2.442 -2.586 -3.367 -0.055 RESID 19 (V): -0.099 -0.013 -2.403 -2.345 -2.550 -0.123 RESID 20 (H): -2.926 0.238 -2.807 -3.216 -3.142 -0.290 RESID 21 (K): 0.252 0.166 -2.520 -3.349 -3.385 0.098 RESID 22 (L): 0.018 0.138 -3.220 -2.334 -2.033 -0.262 RESID 23 (V): -1.135 -0.203 -3.714 -1.874 -2.172 -0.348 RESID 24 (Q): -1.412 -0.232 -3.742 -3.256 -2.311 0.264 RESID 25 (A): -3.275 0.043 -3.776 -3.709 -2.495 -0.076 RESID 26 (I): -3.643 -0.031 -2.882 -2.516 -2.259 -0.654 RESID 27 (F): -2.093 -0.049 ----- -1.030 -2.209 0.018 RESID 28 (P): ----- 0.180 -1.543 -1.611 -2.366 ----- RESID 29 (T): -3.340 0.742 ----- -3.778 -0.898 0.027 RESID 30 (P): ----- -0.115 -2.558 -3.221 -3.014 ----- RESID 31 (D): 3.642 0.192 ----- -3.281 -3.222 0.104 RESID 32 (P): ----- -0.116 -1.915 -2.673 -2.816 ----- RESID 33 (A): 0.271 -0.134 -2.788 -2.658 -2.323 -0.493 RESID 34 (A): -0.332 -0.043 -3.001 -3.389 -2.670 0.171 RESID 35 (L): -0.933 -0.108 -1.930 -2.428 -1.016 0.046 RESID 36 (K): 2.285 -0.164 -2.317 -1.789 -3.158 0.230 RESID 37 (D): -1.848 -0.084 -2.665 -0.893 -3.581 0.199 RESID 38 (R): -0.224 0.203 -2.737 -3.749 -1.963 -0.174 RESID 39 (R): -0.142 0.055 -1.886 -2.415 -3.240 0.276 RESID 40 (M): -0.955 0.460 -1.815 -4.355 -3.300 0.465 RESID 41 (E): 1.192 0.147 -2.188 -2.274 -1.946 -0.237 RESID 42 (N): -1.056 0.098 -2.807 -2.977 -3.458 0.481 RESID 43 (L): 2.353 0.196 -3.354 -2.870 -2.945 0.112 RESID 44 (V): 0.429 -0.280 -2.034 -0.948 -3.035 -0.203 RESID 45 (A): -2.776 0.067 -0.978 -2.661 -2.658 -0.213 RESID 46 (Y): -0.272 0.311 -3.245 -3.273 -3.024 -0.546 RESID 47 (A): 0.714 0.001 -3.024 -3.037 -0.643 0.065 RESID 48 (K): -2.681 0.092 -1.623 -3.248 -2.469 0.330 RESID 49 (K): 3.572 0.087 -2.968 -2.884 -2.765 -0.343 RESID 50 (V): -1.879 0.280 -2.036 -3.671 -2.505 -0.084 RESID 51 (E): 0.131 -0.153 -3.265 -1.118 -3.309 -0.018 RESID 52 (G): -0.704 ----- -2.147 -2.695 ----- -0.442 RESID 53 (D): -0.988 0.192 -1.374 -3.194 -3.713 0.321 RESID 54 (M): 4.101 0.155 -3.491 -3.040 -2.655 0.186 RESID 55 (Y): -0.210 0.499 -1.584 -2.851 -2.281 0.729 RESID 56 (E): -1.319 0.251 -3.448 -3.007 -2.567 -0.362 RESID 57 (S): -4.402 0.078 -2.336 -2.804 -2.021 0.134 RESID 58 (A): 1.640 -0.011 -1.031 -2.531 -3.491 0.325 RESID 59 (N): 2.406 0.248 -2.360 -2.143 -2.279 -0.455 RESID 60 (S): -1.636 0.166 -4.314 -2.247 -2.960 0.158 RESID 61 (R): -2.057 -0.953 -2.780 -2.918 -2.338 0.002 RESID 62 (D): -1.832 0.140 -2.380 -2.606 -1.829 -0.536 RESID 63 (E): 0.064 -0.045 -4.064 -2.364 ----- -0.371 RESID 64 (Y): 0.902 -0.139 -4.286 -2.816 -2.233 -0.885 RESID 65 (Y): -4.426 0.432 -1.337 -3.018 -2.908 -0.517 RESID 66 (H): -1.234 -0.059 -3.230 -3.033 -4.569 0.281 RESID 67 (L): 1.720 0.042 -0.638 -2.810 -2.272 0.485 RESID 68 (L): 1.103 -0.580 -3.069 -2.144 -1.648 -0.278 RESID 69 (A): -1.969 -0.024 -2.477 -2.630 -2.447 -0.312 RESID 70 (E): -0.709 0.261 -1.013 -3.219 -2.248 0.133 RESID 71 (K): -0.578 0.067 -4.085 -3.650 -2.871 0.189 RESID 72 (I): -1.670 -0.238 -2.260 -1.148 -3.031 -0.126 RESID 73 (Y): -1.745 0.392 -1.378 -3.983 -3.118 -0.288 RESID 74 (K): 0.114 0.070 -2.176 -2.314 -2.068 -0.128 RESID 75 (I): -0.934 0.101 -2.778 -1.542 -2.139 0.438 RESID 76 (Q): -0.266 0.075 -1.907 -2.512 -3.156 0.316 RESID 77 (K): 1.271 0.026 -2.458 -3.210 -2.756 0.364 RESID 78 (E): -0.891 0.072 -2.135 -3.140 -2.615 0.122 RESID 79 (L): 2.189 -0.027 -2.188 -3.469 -2.230 0.425 RESID 80 (E): -0.285 ----- -2.660 ----- ----- -0.089 RESID 81 (E): ----- 0.077 -2.862 -2.758 -2.378 ----- RESID 82 (K): ----- 0.106 -2.744 -3.371 -4.912 ----- RESID 83 (R): 0.347 0.007 -3.379 -2.128 -2.062 0.100 RESID 84 (R): 0.467 0.076 -3.155 -4.073 -2.716 0.103 RESID 85 (S): 3.238 -0.160 -4.378 -2.767 -4.144 -0.230 RESID 86 (R): 1.163 0.303 -3.907 -4.607 -2.477 -0.067 DATA CS_STAT_INFO N RMS: 2.048 ppm Count: 80 Average Difference: 0.513 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 86 Average Difference: -0.029 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 2.684 ppm Count: 82 Average Difference: 2.564 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 2.885 ppm Count: 84 Average Difference: 2.752 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 2.730 ppm Count: 81 Average Difference: 2.629 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 80 Average Difference: 0.059 +/- 0.346 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 121.540 -1.956 RESID 2 (V): HA 4.209 4.209 4.250 -0.041 RESID 2 (V): C 173.265 173.265 175.790 -2.525 RESID 2 (V): CA 59.306 59.306 62.102 -2.796 RESID 2 (V): CB 30.293 30.293 33.053 -2.760 RESID 2 (V): H 8.548 8.548 8.543 0.005 RESID 3 (R): N 125.487 125.487 128.082 -2.595 RESID 3 (R): HA 4.426 4.426 4.447 -0.021 RESID 3 (R): C 173.364 173.364 175.461 -2.097 RESID 3 (R): CA 53.333 53.333 55.743 -2.410 RESID 3 (R): CB 28.043 28.043 29.850 -1.807 RESID 3 (R): H 8.544 8.544 8.734 -0.190 RESID 4 (K): N 122.802 122.802 127.472 -4.670 RESID 4 (K): HA 4.322 4.322 4.555 -0.233 RESID 4 (K): C 174.886 174.886 176.444 -1.558 RESID 4 (K): CA 51.775 51.775 55.154 -3.379 RESID 4 (K): CB 30.974 30.974 33.950 -2.975 RESID 4 (K): H 8.078 8.078 7.715 0.363 RESID 5 (G): N 112.276 112.276 112.457 -0.181 RESID 5 (G): C 173.904 173.904 175.406 -1.502 RESID 5 (G): CA 44.723 44.723 45.912 -1.189 RESID 5 (G): H 8.757 8.757 8.969 -0.212 RESID 6 (W): N 118.654 118.654 120.990 -2.336 RESID 6 (W): HA 4.554 4.554 4.634 -0.080 RESID 6 (W): C 175.181 175.181 176.609 -1.428 RESID 6 (W): CA 55.224 55.224 56.811 -1.587 RESID 6 (W): CB 25.139 25.139 28.054 -2.915 RESID 6 (W): H 7.960 7.960 7.675 0.285 RESID 7 (H): N 119.803 119.803 116.531 3.272 RESID 7 (H): HA 3.553 3.553 4.302 -0.749 RESID 7 (H): C 174.217 174.217 176.557 -2.340 RESID 7 (H): CA 53.862 53.862 56.869 -3.007 RESID 7 (H): CB 27.385 27.385 28.093 -0.708 RESID 7 (H): H 6.987 6.987 7.016 -0.029 RESID 8 (E): N 116.366 116.366 118.764 -2.398 RESID 8 (E): HA 4.012 4.012 4.333 -0.321 RESID 8 (E): C 174.029 174.029 176.491 -2.462 RESID 8 (E): CA 55.341 55.341 56.801 -1.460 RESID 8 (E): CB 26.724 26.724 30.062 -3.338 RESID 8 (E): H 7.632 7.632 7.493 0.139 RESID 9 (H): N 113.514 113.514 116.324 -2.810 RESID 9 (H): HA 4.914 4.914 4.788 0.126 RESID 9 (H): C 171.776 171.776 173.734 -1.958 RESID 9 (H): CA 52.450 52.450 56.216 -3.766 RESID 9 (H): CB 28.127 28.127 31.002 -2.875 RESID 9 (H): H 7.566 7.566 8.113 -0.547 RESID 10 (V): N 120.591 120.591 120.575 0.016 RESID 10 (V): HA 4.578 4.578 4.436 0.142 RESID 10 (V): C 171.768 171.768 174.891 -3.123 RESID 10 (V): CA 59.230 59.230 60.896 -1.666 RESID 10 (V): CB 30.654 30.654 33.721 -3.067 RESID 10 (V): H 7.546 7.546 7.396 0.150 RESID 11 (T): N 115.204 115.204 122.695 -7.491 RESID 11 (T): HA 4.624 4.624 4.470 0.154 RESID 11 (T): C 172.750 172.750 175.229 -2.479 RESID 11 (T): CA 57.381 57.381 61.921 -4.540 RESID 11 (T): CB 68.391 68.391 69.993 -1.602 RESID 11 (T): H 7.565 7.565 8.460 -0.895 RESID 12 (Q): N 120.246 120.246 123.805 -3.559 RESID 12 (Q): HA 3.865 3.865 3.983 -0.118 RESID 12 (Q): C 175.328 175.328 177.576 -2.248 RESID 12 (Q): CA 56.052 56.052 60.046 -3.994 RESID 12 (Q): CB 25.333 25.333 28.476 -3.143 RESID 12 (Q): H 8.935 8.935 8.942 -0.007 RESID 13 (D): N 117.843 117.843 118.850 -1.007 RESID 13 (D): HA 4.379 4.379 4.431 -0.052 RESID 13 (D): C 175.696 175.696 178.522 -2.826 RESID 13 (D): CA 54.399 54.399 57.195 -2.796 RESID 13 (D): CB 37.521 37.521 40.230 -2.708 RESID 13 (D): H 8.422 8.422 8.803 -0.381 RESID 14 (L): N 122.835 122.835 120.659 2.176 RESID 14 (L): HA 4.315 4.315 4.182 0.133 RESID 14 (L): C 176.384 176.384 178.143 -1.759 RESID 14 (L): CA 55.413 55.413 57.776 -2.363 RESID 14 (L): CB 38.916 38.916 41.672 -2.756 RESID 14 (L): H 7.653 7.653 7.460 0.193 RESID 15 (R): N 118.184 118.184 119.007 -0.823 RESID 15 (R): HA 4.089 4.089 4.362 -0.273 RESID 15 (R): C 176.261 176.261 179.031 -2.770 RESID 15 (R): CA 57.573 57.573 59.197 -1.624 RESID 15 (R): CB 27.720 27.720 29.523 -1.802 RESID 15 (R): H 7.844 7.844 8.405 -0.561 RESID 16 (S): N 112.715 112.715 115.411 -2.696 RESID 16 (S): HA 4.140 4.140 4.225 -0.085 RESID 16 (S): C 174.640 174.640 176.619 -1.979 RESID 16 (S): CA 58.907 58.907 61.231 -2.324 RESID 16 (S): CB 60.023 60.023 63.085 -3.062 RESID 16 (S): H 8.439 8.439 8.675 -0.236 RESID 17 (H): N 121.920 121.920 123.042 -1.122 RESID 17 (H): HA 4.536 4.536 4.372 0.164 RESID 17 (H): C 174.763 174.763 177.549 -2.786 RESID 17 (H): CA 56.575 56.575 60.273 -3.698 RESID 17 (H): CB 26.721 26.721 29.899 -3.178 RESID 17 (H): H 8.054 8.054 8.060 -0.006 RESID 18 (L): N 121.436 121.436 119.364 2.072 RESID 18 (L): HA 4.033 4.033 4.120 -0.087 RESID 18 (L): C 176.457 176.457 178.938 -2.481 RESID 18 (L): CA 55.367 55.367 57.429 -2.062 RESID 18 (L): CB 37.763 37.763 40.465 -2.702 RESID 18 (L): H 8.293 8.293 8.089 0.204 RESID 19 (V): N 119.696 119.696 119.850 -0.154 RESID 19 (V): HA 3.472 3.472 3.598 -0.126 RESID 19 (V): C 175.131 175.131 177.777 -2.646 RESID 19 (V): CA 64.947 64.947 67.651 -2.704 RESID 19 (V): CB 28.784 28.784 31.253 -2.469 RESID 19 (V): H 8.353 8.353 8.413 -0.060 RESID 20 (H): N 116.899 116.899 119.561 -2.662 RESID 20 (H): HA 4.276 4.276 4.125 0.151 RESID 20 (H): C 174.567 174.567 177.360 -2.793 RESID 20 (H): CA 56.968 56.968 59.769 -2.801 RESID 20 (H): CB 26.581 26.581 29.948 -3.366 RESID 20 (H): H 7.902 7.902 8.321 -0.419 RESID 21 (K): N 119.225 119.225 119.718 -0.493 RESID 21 (K): HA 3.989 3.989 4.099 -0.110 RESID 21 (K): C 176.580 176.580 179.057 -2.477 RESID 21 (K): CA 55.995 55.995 58.705 -2.710 RESID 21 (K): CB 29.017 29.017 32.050 -3.033 RESID 21 (K): H 8.118 8.118 8.018 0.100 RESID 22 (L): N 121.345 121.345 120.883 0.462 RESID 22 (L): HA 3.993 3.993 3.953 0.040 RESID 22 (L): C 175.377 175.377 178.712 -3.335 RESID 22 (L): CA 55.995 55.995 58.309 -2.314 RESID 22 (L): CB 39.665 39.665 41.641 -1.976 RESID 22 (L): H 8.089 8.089 8.362 -0.273 RESID 23 (V): N 117.934 117.934 119.576 -1.642 RESID 23 (V): HA 3.472 3.472 3.592 -0.120 RESID 23 (V): C 174.960 174.960 178.136 -3.176 RESID 23 (V): CA 64.795 64.795 67.175 -2.380 RESID 23 (V): CB 28.782 28.782 31.641 -2.859 RESID 23 (V): H 8.064 8.064 8.262 -0.198 RESID 24 (Q): N 116.195 116.195 118.065 -1.870 RESID 24 (Q): HA 4.006 4.006 4.136 -0.130 RESID 24 (Q): C 174.419 174.419 178.243 -3.824 RESID 24 (Q): CA 55.338 55.338 58.696 -3.358 RESID 24 (Q): CB 26.172 26.172 28.513 -2.341 RESID 24 (Q): H 8.031 8.031 7.988 0.043 RESID 25 (A): N 119.206 119.206 121.784 -2.578 RESID 25 (A): HA 4.168 4.168 4.207 -0.039 RESID 25 (A): C 175.549 175.549 179.505 -3.956 RESID 25 (A): CA 51.133 51.133 54.590 -3.457 RESID 25 (A): CB 16.264 16.264 18.539 -2.275 RESID 25 (A): H 7.604 7.604 8.087 -0.483 RESID 26 (I): N 114.074 114.074 117.751 -3.677 RESID 26 (I): HA 3.920 3.920 3.939 -0.019 RESID 26 (I): C 172.529 172.529 175.547 -3.018 RESID 26 (I): CA 60.102 60.102 63.173 -3.071 RESID 26 (I): CB 36.440 36.440 38.970 -2.530 RESID 26 (I): H 7.542 7.542 8.060 -0.518 RESID 27 (F): N 120.068 120.068 121.732 -1.664 RESID 27 (F): HA 4.934 4.934 4.981 -0.047 RESID 27 (F): CA 52.372 52.372 53.641 -1.269 RESID 27 (F): CB 37.499 37.499 40.131 -2.632 RESID 27 (F): H 8.164 8.164 8.255 -0.091 RESID 28 (P): HA 4.544 4.544 4.389 0.155 RESID 28 (P): C 174.518 174.518 176.781 -2.263 RESID 28 (P): CA 61.110 61.110 62.800 -1.690 RESID 28 (P): CB 29.111 29.111 30.202 -1.091 RESID 29 (T): N 114.499 114.499 119.280 -4.781 RESID 29 (T): HA 4.608 4.608 3.436 1.172 RESID 29 (T): CA 55.840 55.840 59.287 -3.447 RESID 29 (T): CB 67.211 67.211 69.553 -2.342 RESID 29 (T): H 7.930 7.930 7.631 0.299 RESID 30 (P): HA 4.364 4.364 4.511 -0.147 RESID 30 (P): C 173.437 173.437 175.799 -2.362 RESID 30 (P): CA 60.692 60.692 63.495 -2.804 RESID 30 (P): CB 29.114 29.114 32.334 -3.220 RESID 31 (D): N 120.184 120.184 118.936 1.248 RESID 31 (D): HA 4.949 4.949 4.929 0.020 RESID 31 (D): CA 48.694 48.694 51.766 -3.072 RESID 31 (D): CB 39.143 39.143 43.918 -4.775 RESID 31 (D): H 7.961 7.961 7.652 0.309 RESID 32 (P): HA 4.272 4.272 4.337 -0.065 RESID 32 (P): C 175.328 175.328 177.865 -2.537 RESID 32 (P): CA 61.901 61.901 64.821 -2.920 RESID 32 (P): CB 29.248 29.248 31.915 -2.667 RESID 33 (A): N 120.566 120.566 120.220 0.346 RESID 33 (A): HA 4.210 4.210 4.316 -0.106 RESID 33 (A): C 176.187 176.187 179.292 -3.105 RESID 33 (A): CA 50.893 50.893 53.924 -3.031 RESID 33 (A): CB 15.658 15.658 18.109 -2.451 RESID 33 (A): H 8.274 8.274 9.122 -0.848 RESID 34 (A): N 120.927 120.927 121.176 -0.249 RESID 34 (A): HA 4.304 4.304 4.337 -0.033 RESID 34 (A): C 175.598 175.598 178.937 -3.339 RESID 34 (A): CA 50.483 50.483 54.106 -3.623 RESID 34 (A): CB 16.254 16.254 18.802 -2.548 RESID 34 (A): H 7.789 7.789 7.945 -0.156 RESID 35 (L): N 117.437 117.437 118.482 -1.045 RESID 35 (L): HA 4.208 4.208 4.323 -0.115 RESID 35 (L): C 174.935 174.935 176.986 -2.051 RESID 35 (L): CA 53.227 53.227 55.932 -2.705 RESID 35 (L): CB 40.532 40.532 41.617 -1.085 RESID 35 (L): H 7.631 7.631 7.534 0.097 RESID 36 (K): N 118.675 118.675 115.978 2.697 RESID 36 (K): HA 4.323 4.323 4.508 -0.185 RESID 36 (K): C 173.609 173.609 176.162 -2.553 RESID 36 (K): CA 53.576 53.576 54.949 -1.373 RESID 36 (K): CB 29.871 29.871 33.224 -3.353 RESID 36 (K): H 7.809 7.809 7.448 0.361 RESID 37 (D): N 119.985 119.985 121.873 -1.888 RESID 37 (D): HA 4.609 4.609 4.503 0.106 RESID 37 (D): C 174.198 174.198 177.997 -3.799 RESID 37 (D): CA 51.455 51.455 53.905 -2.450 RESID 37 (D): CB 39.301 39.301 42.719 -3.418 RESID 37 (D): H 7.844 7.844 7.381 0.463 RESID 38 (R): N 122.013 122.013 121.860 0.153 RESID 38 (R): HA 4.254 4.254 4.066 0.188 RESID 38 (R): C 174.665 174.665 177.596 -2.931 RESID 38 (R): CA 54.613 54.613 58.306 -3.693 RESID 38 (R): CB 27.679 27.679 29.589 -1.910 RESID 38 (R): H 8.467 8.467 8.612 -0.145 RESID 39 (R): N 119.444 119.444 119.737 -0.293 RESID 39 (R): HA 4.205 4.205 4.126 0.079 RESID 39 (R): C 175.721 175.721 177.534 -1.813 RESID 39 (R): CA 55.600 55.600 58.134 -2.534 RESID 39 (R): CB 26.961 26.961 30.160 -3.199 RESID 39 (R): H 8.532 8.532 8.446 0.086 RESID 40 (M): N 118.425 118.425 119.941 -1.516 RESID 40 (M): HA 4.450 4.450 4.056 0.394 RESID 40 (M): C 175.008 175.008 176.909 -1.901 RESID 40 (M): CA 53.438 53.438 57.992 -4.554 RESID 40 (M): CB 28.651 28.651 32.080 -3.429 RESID 40 (M): H 8.196 8.196 7.698 0.498 RESID 41 (E): N 119.303 119.303 118.204 1.099 RESID 41 (E): HA 4.011 4.011 3.891 0.120 RESID 41 (E): C 176.580 176.580 178.882 -2.302 RESID 41 (E): CA 57.107 57.107 59.197 -2.090 RESID 41 (E): CB 26.533 26.533 28.478 -1.945 RESID 41 (E): H 8.244 8.244 8.201 0.043 RESID 42 (N): N 117.737 117.737 119.053 -1.316 RESID 42 (N): HA 4.603 4.603 4.529 0.074 RESID 42 (N): C 174.812 174.812 177.529 -2.717 RESID 42 (N): CA 52.865 52.865 55.852 -2.986 RESID 42 (N): CB 35.088 35.088 38.617 -3.529 RESID 42 (N): H 8.258 8.258 7.560 0.698 RESID 43 (L): N 122.870 122.870 120.849 2.021 RESID 43 (L): HA 4.233 4.233 4.081 0.152 RESID 43 (L): C 175.745 175.745 179.109 -3.364 RESID 43 (L): CA 55.147 55.147 58.016 -2.869 RESID 43 (L): CB 38.933 38.933 41.905 -2.972 RESID 43 (L): H 7.905 7.905 7.978 -0.073 RESID 44 (V): N 119.731 119.731 118.958 0.773 RESID 44 (V): HA 3.521 3.521 3.856 -0.335 RESID 44 (V): C 174.837 174.837 177.224 -2.387 RESID 44 (V): CA 64.133 64.133 64.586 -0.453 RESID 44 (V): CB 28.830 28.830 31.417 -2.587 RESID 44 (V): H 8.367 8.367 8.751 -0.384 RESID 45 (A): N 120.681 120.681 124.202 -3.521 RESID 45 (A): HA 4.085 4.085 4.022 0.063 RESID 45 (A): C 178.176 178.176 179.159 -0.983 RESID 45 (A): CA 52.667 52.667 55.391 -2.724 RESID 45 (A): CB 15.185 15.185 17.823 -2.638 RESID 45 (A): H 7.887 7.887 7.692 0.195 RESID 46 (Y): N 120.087 120.087 120.337 -0.250 RESID 46 (Y): HA 4.325 4.325 4.006 0.319 RESID 46 (Y): C 173.977 173.977 177.320 -3.343 RESID 46 (Y): CA 58.207 58.207 61.273 -3.066 RESID 46 (Y): CB 35.345 35.345 38.270 -2.925 RESID 46 (Y): H 7.948 7.948 8.179 -0.231 RESID 47 (A): N 122.205 122.205 121.655 0.550 RESID 47 (A): HA 3.768 3.768 3.750 0.018 RESID 47 (A): C 176.261 176.261 179.316 -3.055 RESID 47 (A): CA 52.425 52.425 55.487 -3.062 RESID 47 (A): CB 17.550 17.550 18.248 -0.698 RESID 47 (A): H 8.554 8.554 8.488 0.066 RESID 48 (K): N 116.038 116.038 118.635 -2.597 RESID 48 (K): HA 4.057 4.057 3.951 0.106 RESID 48 (K): C 177.390 177.390 179.115 -1.725 RESID 48 (K): CA 56.600 56.600 59.954 -3.354 RESID 48 (K): CB 30.002 30.002 32.467 -2.465 RESID 48 (K): H 8.688 8.688 8.401 0.287 RESID 49 (K): N 123.286 123.286 119.371 3.915 RESID 49 (K): HA 4.109 4.109 4.034 0.075 RESID 49 (K): C 176.040 176.040 179.009 -2.969 RESID 49 (K): CA 56.413 56.413 59.502 -3.089 RESID 49 (K): CB 29.309 29.309 31.985 -2.676 RESID 49 (K): H 7.787 7.787 8.160 -0.373 RESID 50 (V): N 119.334 119.334 121.395 -2.061 RESID 50 (V): HA 3.763 3.763 3.508 0.255 RESID 50 (V): C 175.770 175.770 177.729 -1.959 RESID 50 (V): CA 63.103 63.103 66.824 -3.721 RESID 50 (V): CB 28.798 28.798 31.337 -2.539 RESID 50 (V): H 8.138 8.138 8.272 -0.134 RESID 51 (E): N 120.288 120.288 120.364 -0.076 RESID 51 (E): HA 3.912 3.912 4.078 -0.166 RESID 51 (E): C 175.942 175.942 179.210 -3.268 RESID 51 (E): CA 58.680 58.680 59.811 -1.131 RESID 51 (E): CB 26.016 26.016 29.271 -3.255 RESID 51 (E): H 8.525 8.525 8.582 -0.057 RESID 52 (G): N 106.799 106.799 106.827 -0.028 RESID 52 (G): C 173.904 173.904 176.247 -2.343 RESID 52 (G): CA 44.610 44.610 47.161 -2.551 RESID 52 (G): H 8.136 8.136 8.448 -0.312 RESID 53 (D): N 122.458 122.458 122.797 -0.339 RESID 53 (D): HA 4.610 4.610 4.465 0.145 RESID 53 (D): C 177.292 177.292 178.471 -1.179 RESID 53 (D): CA 54.276 54.276 57.293 -3.017 RESID 53 (D): CB 37.403 37.403 40.949 -3.546 RESID 53 (D): H 8.216 8.216 7.909 0.307 RESID 54 (M): N 120.917 120.917 117.531 3.386 RESID 54 (M): HA 4.448 4.448 4.285 0.163 RESID 54 (M): C 174.984 174.984 178.654 -3.670 RESID 54 (M): CA 55.931 55.931 58.889 -2.958 RESID 54 (M): CB 29.526 29.526 32.344 -2.818 RESID 54 (M): H 8.160 8.160 8.065 0.095 RESID 55 (Y): N 121.289 121.289 121.634 -0.345 RESID 55 (Y): HA 4.372 4.372 3.843 0.529 RESID 55 (Y): C 175.205 175.205 178.552 -3.347 RESID 55 (Y): CA 59.261 59.261 62.391 -3.130 RESID 55 (Y): CB 36.197 36.197 38.521 -2.324 RESID 55 (Y): H 9.332 9.332 8.893 0.439 RESID 56 (E): N 114.558 114.558 117.744 -3.186 RESID 56 (E): HA 4.303 4.303 4.227 0.076 RESID 56 (E): C 175.500 175.500 178.249 -2.749 RESID 56 (E): CA 55.307 55.307 58.694 -3.387 RESID 56 (E): CB 27.416 27.416 29.318 -1.902 RESID 56 (E): H 8.026 8.026 8.304 -0.278 RESID 57 (S): N 112.751 112.751 114.511 -1.760 RESID 57 (S): HA 4.438 4.438 4.324 0.114 RESID 57 (S): C 172.701 172.701 174.573 -1.872 RESID 57 (S): CA 57.594 57.594 60.329 -2.735 RESID 57 (S): CB 61.623 61.623 63.735 -2.112 RESID 57 (S): H 8.012 8.012 8.188 -0.176 RESID 58 (A): N 123.837 123.837 121.797 2.040 RESID 58 (A): HA 4.245 4.245 4.517 -0.272 RESID 58 (A): C 175.377 175.377 176.247 -0.870 RESID 58 (A): CA 50.053 50.053 50.835 -0.782 RESID 58 (A): CB 16.741 16.741 20.706 -3.965 RESID 58 (A): H 8.210 8.210 7.265 0.945 RESID 59 (N): N 117.387 117.387 117.203 0.184 RESID 59 (N): HA 5.111 5.111 4.856 0.255 RESID 59 (N): C 171.375 171.375 173.628 -2.253 RESID 59 (N): CA 50.683 50.683 53.072 -2.389 RESID 59 (N): CB 37.456 37.456 40.191 -2.735 RESID 59 (N): H 9.204 9.204 9.135 0.069 RESID 60 (S): N 111.454 111.454 111.122 0.332 RESID 60 (S): HA 3.777 3.777 3.883 -0.106 RESID 60 (S): C 169.239 169.239 173.756 -4.517 RESID 60 (S): CA 53.783 53.783 56.659 -2.876 RESID 60 (S): CB 62.290 62.290 65.883 -3.594 RESID 60 (S): H 6.938 6.938 6.762 0.176 RESID 61 (R): N 121.891 121.891 121.865 0.026 RESID 61 (R): HA 3.264 3.264 4.015 -0.751 RESID 61 (R): C 174.346 174.346 177.222 -2.876 RESID 61 (R): CA 56.196 56.196 58.862 -2.666 RESID 61 (R): CB 27.429 27.429 29.582 -2.153 RESID 61 (R): H 8.712 8.712 8.865 -0.153 RESID 62 (D): N 116.930 116.930 119.727 -2.797 RESID 62 (D): HA 4.382 4.382 4.533 -0.151 RESID 62 (D): C 176.040 176.040 178.139 -2.099 RESID 62 (D): CA 54.560 54.560 58.439 -3.879 RESID 62 (D): CB 37.727 37.727 40.697 -2.970 RESID 62 (D): H 8.158 8.158 8.509 -0.351 RESID 63 (E): N 121.169 121.169 121.113 0.056 RESID 63 (E): HA 4.020 4.020 4.009 0.011 RESID 63 (E): C 174.370 174.370 178.414 -4.044 RESID 63 (E): CA 56.967 56.967 59.369 -2.402 RESID 63 (E): H 7.812 7.812 7.686 0.126 RESID 64 (Y): N 121.536 121.536 120.509 1.027 RESID 64 (Y): HA 4.010 4.010 4.125 -0.115 RESID 64 (Y): C 173.315 173.315 177.572 -4.257 RESID 64 (Y): CA 58.106 58.106 60.912 -2.806 RESID 64 (Y): CB 36.026 36.026 38.239 -2.213 RESID 64 (Y): H 7.380 7.380 8.106 -0.726 RESID 65 (Y): N 115.653 115.653 120.010 -4.357 RESID 65 (Y): HA 3.994 3.994 3.510 0.484 RESID 65 (Y): C 176.089 176.089 177.761 -1.672 RESID 65 (Y): CA 58.106 58.106 60.392 -2.286 RESID 65 (Y): CB 35.063 35.063 37.688 -2.625 RESID 65 (Y): H 8.125 8.125 8.565 -0.440 RESID 66 (H): N 117.920 117.920 118.391 -0.471 RESID 66 (H): HA 4.313 4.313 3.932 0.381 RESID 66 (H): C 174.370 174.370 177.558 -3.188 RESID 66 (H): CA 56.954 56.954 60.588 -3.634 RESID 66 (H): CB 26.053 26.053 29.951 -3.898 RESID 66 (H): H 8.284 8.284 8.307 -0.023 RESID 67 (L): N 120.715 120.715 119.751 0.964 RESID 67 (L): HA 4.012 4.012 4.142 -0.130 RESID 67 (L): C 178.004 178.004 178.421 -0.417 RESID 67 (L): CA 55.247 55.247 58.105 -2.858 RESID 67 (L): CB 39.051 39.051 41.239 -2.188 RESID 67 (L): H 9.048 9.048 8.444 0.604 RESID 68 (L): N 120.455 120.455 119.398 1.057 RESID 68 (L): HA 3.877 3.877 4.414 -0.537 RESID 68 (L): C 175.426 175.426 178.670 -3.244 RESID 68 (L): CA 55.107 55.107 57.471 -2.365 RESID 68 (L): CB 39.147 39.147 40.668 -1.521 RESID 68 (L): H 7.854 7.854 8.301 -0.447 RESID 69 (A): N 120.770 120.770 122.514 -1.744 RESID 69 (A): HA 3.897 3.897 3.886 0.011 RESID 69 (A): C 177.341 177.341 179.782 -2.441 RESID 69 (A): CA 52.600 52.600 55.257 -2.657 RESID 69 (A): CB 15.404 15.404 17.699 -2.295 RESID 69 (A): H 8.151 8.151 8.297 -0.146 RESID 70 (E): N 117.527 117.527 118.370 -0.843 RESID 70 (E): HA 4.067 4.067 3.869 0.198 RESID 70 (E): C 177.931 177.931 179.348 -1.417 RESID 70 (E): CA 56.405 56.405 59.610 -3.205 RESID 70 (E): CB 27.008 27.008 29.426 -2.418 RESID 70 (E): H 8.299 8.299 8.318 -0.019 RESID 71 (K): N 119.753 119.753 119.149 0.604 RESID 71 (K): HA 4.188 4.188 4.211 -0.023 RESID 71 (K): C 174.960 174.960 179.095 -4.135 RESID 71 (K): CA 55.184 55.184 58.832 -3.648 RESID 71 (K): CB 28.987 28.987 31.952 -2.965 RESID 71 (K): H 7.921 7.921 7.917 0.004 RESID 72 (I): N 118.881 118.881 122.109 -3.228 RESID 72 (I): HA 3.511 3.511 3.813 -0.302 RESID 72 (I): C 174.518 174.518 176.652 -2.134 RESID 72 (I): CA 63.283 63.283 64.420 -1.137 RESID 72 (I): CB 35.069 35.069 38.278 -3.209 RESID 72 (I): H 8.239 8.239 8.371 -0.132 RESID 73 (Y): N 118.976 118.976 120.943 -1.967 RESID 73 (Y): HA 4.308 4.308 3.927 0.381 RESID 73 (Y): C 175.672 175.672 176.904 -1.232 RESID 73 (Y): CA 58.207 58.207 62.214 -4.007 RESID 73 (Y): CB 35.287 35.287 38.321 -3.034 RESID 73 (Y): H 7.954 7.954 8.582 -0.628 RESID 74 (K): N 118.853 118.853 118.401 0.452 RESID 74 (K): HA 3.889 3.889 3.918 -0.029 RESID 74 (K): C 176.826 176.826 178.819 -1.993 RESID 74 (K): CA 57.000 57.000 59.475 -2.475 RESID 74 (K): CB 29.969 29.969 31.987 -2.018 RESID 74 (K): H 8.227 8.227 8.127 0.100 RESID 75 (I): N 120.671 120.671 121.757 -1.086 RESID 75 (I): HA 3.795 3.795 3.696 0.099 RESID 75 (I): C 175.131 175.131 177.936 -2.805 RESID 75 (I): CA 62.428 62.428 63.970 -1.542 RESID 75 (I): CB 35.443 35.443 37.595 -2.152 RESID 75 (I): H 8.361 8.361 7.904 0.457 RESID 76 (Q): N 118.685 118.685 119.095 -0.410 RESID 76 (Q): HA 3.996 3.996 3.917 0.079 RESID 76 (Q): C 176.580 176.580 178.528 -1.948 RESID 76 (Q): CA 56.813 56.813 59.366 -2.553 RESID 76 (Q): CB 25.469 25.469 28.622 -3.153 RESID 76 (Q): H 8.369 8.369 8.219 0.150 RESID 77 (K): N 119.639 119.639 118.181 1.458 RESID 77 (K): HA 4.028 4.028 3.982 0.046 RESID 77 (K): C 176.359 176.359 178.906 -2.547 RESID 77 (K): CA 55.760 55.760 59.011 -3.251 RESID 77 (K): CB 29.093 29.093 31.819 -2.726 RESID 77 (K): H 8.205 8.205 7.846 0.359 RESID 78 (E): N 120.496 120.496 121.499 -1.003 RESID 78 (E): HA 4.090 4.090 4.046 0.044 RESID 78 (E): C 176.678 176.678 178.904 -2.226 RESID 78 (E): CA 56.173 56.173 59.392 -3.220 RESID 78 (E): CB 26.691 26.691 29.431 -2.740 RESID 78 (E): H 8.102 8.102 7.987 0.115 RESID 79 (L): N 119.773 119.773 117.476 2.297 RESID 79 (L): HA 4.104 4.104 4.151 -0.047 RESID 79 (L): C 176.850 176.850 179.179 -2.329 RESID 79 (L): CA 54.960 54.960 58.363 -3.403 RESID 79 (L): CB 38.857 38.857 41.234 -2.377 RESID 79 (L): H 8.258 8.258 7.843 0.415 RESID 80 (E): N 120.071 120.071 119.858 0.213 RESID 80 (E): C 176.285 176.285 179.110 -2.825 RESID 80 (E): H 8.008 8.008 8.423 -0.415 RESID 81 (E): HA 4.107 4.107 4.070 0.037 RESID 81 (E): C 176.065 176.065 178.741 -2.676 RESID 81 (E): CA 56.373 56.373 59.139 -2.766 RESID 81 (E): CB 26.969 26.969 29.318 -2.349 RESID 82 (K): HA 4.174 4.174 4.091 0.083 RESID 82 (K): C 176.261 176.261 178.526 -2.265 RESID 82 (K): CA 55.453 55.453 58.359 -2.906 RESID 82 (K): CB 27.001 27.001 32.172 -5.171 RESID 83 (R): N 119.231 119.231 119.492 -0.261 RESID 83 (R): HA 4.180 4.180 4.179 0.001 RESID 83 (R): C 175.033 175.033 178.136 -3.103 RESID 83 (R): CA 55.588 55.588 57.965 -2.377 RESID 83 (R): CB 27.996 27.996 30.423 -2.427 RESID 83 (R): H 7.992 7.992 7.915 0.077 RESID 84 (R): N 118.933 118.933 117.355 1.578 RESID 84 (R): HA 4.263 4.263 4.296 -0.033 RESID 84 (R): C 174.321 174.321 177.489 -3.168 RESID 84 (R): CA 54.578 54.578 58.292 -3.714 RESID 84 (R): CB 28.051 28.051 30.954 -2.903 RESID 84 (R): H 7.934 7.934 8.231 -0.297 RESID 85 (S): N 115.135 115.135 112.681 2.454 RESID 85 (S): HA 4.444 4.444 4.788 -0.344 RESID 85 (S): C 171.547 171.547 175.194 -3.647 RESID 85 (S): CA 56.279 56.279 58.158 -1.879 RESID 85 (S): CB 60.910 60.910 65.713 -4.803 RESID 85 (S): H 7.992 7.992 8.108 -0.116 RESID 86 (R): N 122.081 122.081 120.222 1.859 RESID 86 (R): HA 4.430 4.430 4.425 0.005 RESID 86 (R): C 172.480 172.480 175.737 -3.257 RESID 86 (R): CA 53.280 53.280 57.341 -4.061 RESID 86 (R): CB 27.876 27.876 31.069 -3.193 RESID 86 (R): H 7.945 7.945 8.578 -0.633 N HA C CA CB H RESID 3 (R): -2.595 -0.021 -2.097 -2.410 -1.807 -0.190 RESID 4 (K): -4.670 -0.233 -1.558 -3.379 -2.975 0.363 RESID 5 (G): -0.181 ----- -1.502 -1.189 ----- -0.212 RESID 6 (W): -2.336 -0.080 -1.428 -1.587 -2.915 0.285 RESID 7 (H): 3.272 -0.749 -2.340 -3.007 -0.708 -0.029 RESID 8 (E): -2.398 -0.321 -2.462 -1.460 -3.338 0.139 RESID 9 (H): -2.810 0.126 -1.958 -3.766 -2.875 -0.547 RESID 10 (V): 0.016 0.142 -3.123 -1.666 -3.067 0.150 RESID 11 (T): -7.491 0.154 -2.479 -4.540 -1.602 -0.895 RESID 12 (Q): -3.559 -0.118 -2.248 -3.994 -3.143 -0.007 RESID 13 (D): -1.007 -0.052 -2.826 -2.796 -2.708 -0.381 RESID 14 (L): 2.176 0.133 -1.759 -2.363 -2.756 0.193 RESID 15 (R): -0.823 -0.273 -2.770 -1.624 -1.802 -0.561 RESID 16 (S): -2.696 -0.085 -1.979 -2.324 -3.062 -0.236 RESID 17 (H): -1.122 0.164 -2.786 -3.698 -3.178 -0.006 RESID 18 (L): 2.072 -0.087 -2.481 -2.062 -2.702 0.204 RESID 19 (V): -0.154 -0.126 -2.646 -2.704 -2.469 -0.060 RESID 20 (H): -2.662 0.151 -2.793 -2.801 -3.366 -0.419 RESID 21 (K): -0.493 -0.110 -2.477 -2.710 -3.033 0.100 RESID 22 (L): 0.462 0.040 -3.335 -2.314 -1.976 -0.273 RESID 23 (V): -1.642 -0.120 -3.176 -2.380 -2.859 -0.198 RESID 24 (Q): -1.870 -0.130 -3.824 -3.358 -2.341 0.043 RESID 25 (A): -2.578 -0.039 -3.956 -3.457 -2.275 -0.483 RESID 26 (I): -3.677 -0.019 -3.018 -3.071 -2.530 -0.518 RESID 27 (F): -1.664 -0.047 ----- -1.269 -2.632 -0.091 RESID 28 (P): ----- 0.155 -2.263 -1.690 -1.091 ----- RESID 29 (T): -4.781 1.172 ----- -3.447 -2.342 0.299 RESID 30 (P): ----- -0.147 -2.362 -2.804 -3.220 ----- RESID 31 (D): 1.248 0.020 ----- -3.072 -4.775 0.309 RESID 32 (P): ----- -0.065 -2.537 -2.920 -2.667 ----- RESID 33 (A): 0.346 -0.106 -3.105 -3.031 -2.451 -0.848 RESID 34 (A): -0.249 -0.033 -3.339 -3.623 -2.548 -0.156 RESID 35 (L): -1.045 -0.115 -2.051 -2.705 -1.085 0.097 RESID 36 (K): 2.697 -0.185 -2.553 -1.373 -3.353 0.361 RESID 37 (D): -1.888 0.106 -3.799 -2.450 -3.418 0.463 RESID 38 (R): 0.153 0.188 -2.931 -3.693 -1.910 -0.145 RESID 39 (R): -0.293 0.079 -1.813 -2.534 -3.199 0.086 RESID 40 (M): -1.516 0.394 -1.901 -4.554 -3.429 0.498 RESID 41 (E): 1.099 0.120 -2.302 -2.090 -1.945 0.043 RESID 42 (N): -1.316 0.074 -2.717 -2.986 -3.529 0.698 RESID 43 (L): 2.021 0.152 -3.364 -2.869 -2.972 -0.073 RESID 44 (V): 0.773 -0.335 -2.387 -0.453 -2.587 -0.384 RESID 45 (A): -3.521 0.063 -0.983 -2.724 -2.638 0.195 RESID 46 (Y): -0.250 0.319 -3.343 -3.066 -2.925 -0.231 RESID 47 (A): 0.550 0.018 -3.055 -3.062 -0.698 0.066 RESID 48 (K): -2.597 0.106 -1.725 -3.354 -2.465 0.287 RESID 49 (K): 3.915 0.075 -2.969 -3.089 -2.676 -0.373 RESID 50 (V): -2.061 0.255 -1.959 -3.721 -2.539 -0.134 RESID 51 (E): -0.076 -0.166 -3.268 -1.131 -3.255 -0.057 RESID 52 (G): -0.028 ----- -2.343 -2.551 ----- -0.312 RESID 53 (D): -0.339 0.145 -1.179 -3.017 -3.546 0.307 RESID 54 (M): 3.386 0.163 -3.670 -2.958 -2.818 0.095 RESID 55 (Y): -0.345 0.529 -3.347 -3.130 -2.324 0.439 RESID 56 (E): -3.186 0.076 -2.749 -3.387 -1.902 -0.278 RESID 57 (S): -1.760 0.114 -1.872 -2.735 -2.112 -0.176 RESID 58 (A): 2.040 -0.272 -0.870 -0.782 -3.965 0.945 RESID 59 (N): 0.184 0.255 -2.253 -2.389 -2.735 0.069 RESID 60 (S): 0.332 -0.106 -4.517 -2.876 -3.594 0.176 RESID 61 (R): 0.026 -0.751 -2.876 -2.666 -2.153 -0.153 RESID 62 (D): -2.797 -0.151 -2.099 -3.879 -2.970 -0.351 RESID 63 (E): 0.056 0.011 -4.044 -2.402 ----- 0.126 RESID 64 (Y): 1.027 -0.115 -4.257 -2.806 -2.213 -0.726 RESID 65 (Y): -4.357 0.484 -1.672 -2.286 -2.625 -0.440 RESID 66 (H): -0.471 0.381 -3.188 -3.634 -3.898 -0.023 RESID 67 (L): 0.964 -0.130 -0.417 -2.858 -2.188 0.604 RESID 68 (L): 1.057 -0.537 -3.244 -2.365 -1.521 -0.447 RESID 69 (A): -1.744 0.011 -2.441 -2.657 -2.295 -0.146 RESID 70 (E): -0.843 0.198 -1.417 -3.205 -2.418 -0.019 RESID 71 (K): 0.604 -0.023 -4.135 -3.648 -2.965 0.004 RESID 72 (I): -3.228 -0.302 -2.134 -1.137 -3.209 -0.132 RESID 73 (Y): -1.967 0.381 -1.232 -4.007 -3.034 -0.628 RESID 74 (K): 0.452 -0.029 -1.993 -2.475 -2.018 0.100 RESID 75 (I): -1.086 0.099 -2.805 -1.542 -2.152 0.457 RESID 76 (Q): -0.410 0.079 -1.948 -2.553 -3.153 0.150 RESID 77 (K): 1.458 0.046 -2.547 -3.251 -2.726 0.359 RESID 78 (E): -1.003 0.044 -2.226 -3.220 -2.740 0.115 RESID 79 (L): 2.297 -0.047 -2.329 -3.403 -2.377 0.415 RESID 80 (E): 0.213 ----- -2.825 ----- ----- -0.415 RESID 81 (E): ----- 0.037 -2.676 -2.766 -2.349 ----- RESID 82 (K): ----- 0.083 -2.265 -2.906 -5.171 ----- RESID 83 (R): -0.261 0.001 -3.103 -2.377 -2.427 0.077 RESID 84 (R): 1.578 -0.033 -3.168 -3.714 -2.903 -0.297 RESID 85 (S): 2.454 -0.344 -3.647 -1.879 -4.803 -0.116 RESID 86 (R): 1.859 0.005 -3.257 -4.061 -3.193 -0.633 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 80 Average Difference: 0.638 +/- 2.074 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 86 Average Difference: -0.014 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.694 ppm Count: 82 Average Difference: 2.573 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 2.867 ppm Count: 84 Average Difference: 2.746 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 2.813 ppm Count: 81 Average Difference: 2.705 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 80 Average Difference: 0.043 +/- 0.352 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 122.062 -2.478 RESID 2 (V): HA 4.209 4.209 4.587 -0.378 RESID 2 (V): C 173.265 173.265 175.331 -2.066 RESID 2 (V): CA 59.306 59.306 61.258 -1.952 RESID 2 (V): CB 30.293 30.293 33.738 -3.445 RESID 2 (V): H 8.548 8.548 8.068 0.480 RESID 3 (R): N 125.487 125.487 126.861 -1.374 RESID 3 (R): HA 4.426 4.426 4.467 -0.041 RESID 3 (R): C 173.364 173.364 175.676 -2.312 RESID 3 (R): CA 53.333 53.333 55.745 -2.412 RESID 3 (R): CB 28.043 28.043 30.507 -2.464 RESID 3 (R): H 8.544 8.544 8.543 0.001 RESID 4 (K): N 122.802 122.802 124.111 -1.309 RESID 4 (K): HA 4.322 4.322 4.628 -0.306 RESID 4 (K): C 174.886 174.886 176.006 -1.120 RESID 4 (K): CA 51.775 51.775 55.327 -3.551 RESID 4 (K): CB 30.974 30.974 32.528 -1.554 RESID 4 (K): H 8.078 8.078 8.523 -0.445 RESID 5 (G): N 112.276 112.276 111.583 0.693 RESID 5 (G): C 173.904 173.904 175.289 -1.385 RESID 5 (G): CA 44.723 44.723 46.101 -1.378 RESID 5 (G): H 8.757 8.757 9.213 -0.456 RESID 6 (W): N 118.654 118.654 120.354 -1.700 RESID 6 (W): HA 4.554 4.554 4.713 -0.159 RESID 6 (W): C 175.181 175.181 177.228 -2.047 RESID 6 (W): CA 55.224 55.224 56.611 -1.387 RESID 6 (W): CB 25.139 25.139 27.569 -2.430 RESID 6 (W): H 7.960 7.960 7.956 0.004 RESID 7 (H): N 119.803 119.803 119.015 0.788 RESID 7 (H): HA 3.553 3.553 4.191 -0.638 RESID 7 (H): C 174.217 174.217 177.533 -3.316 RESID 7 (H): CA 53.862 53.862 58.244 -4.382 RESID 7 (H): CB 27.385 27.385 28.671 -1.286 RESID 7 (H): H 6.987 6.987 7.487 -0.500 RESID 8 (E): N 116.366 116.366 118.829 -2.463 RESID 8 (E): HA 4.012 4.012 4.105 -0.093 RESID 8 (E): C 174.029 174.029 177.031 -3.002 RESID 8 (E): CA 55.341 55.341 57.807 -2.466 RESID 8 (E): CB 26.724 26.724 29.570 -2.846 RESID 8 (E): H 7.632 7.632 7.251 0.381 RESID 9 (H): N 113.514 113.514 114.805 -1.291 RESID 9 (H): HA 4.914 4.914 4.655 0.259 RESID 9 (H): C 171.776 171.776 174.130 -2.354 RESID 9 (H): CA 52.450 52.450 56.289 -3.839 RESID 9 (H): CB 28.127 28.127 30.607 -2.480 RESID 9 (H): H 7.566 7.566 8.083 -0.517 RESID 10 (V): N 120.591 120.591 120.173 0.418 RESID 10 (V): HA 4.578 4.578 4.453 0.125 RESID 10 (V): C 171.768 171.768 175.563 -3.795 RESID 10 (V): CA 59.230 59.230 60.417 -1.187 RESID 10 (V): CB 30.654 30.654 32.589 -1.935 RESID 10 (V): H 7.546 7.546 7.360 0.186 RESID 11 (T): N 115.204 115.204 122.632 -7.428 RESID 11 (T): HA 4.624 4.624 4.427 0.197 RESID 11 (T): C 172.750 172.750 175.845 -3.095 RESID 11 (T): CA 57.381 57.381 61.882 -4.501 RESID 11 (T): CB 68.391 68.391 70.410 -2.019 RESID 11 (T): H 7.565 7.565 8.616 -1.051 RESID 12 (Q): N 120.246 120.246 123.902 -3.656 RESID 12 (Q): HA 3.865 3.865 3.908 -0.043 RESID 12 (Q): C 175.328 175.328 177.701 -2.373 RESID 12 (Q): CA 56.052 56.052 60.618 -4.566 RESID 12 (Q): CB 25.333 25.333 28.576 -3.243 RESID 12 (Q): H 8.935 8.935 8.893 0.042 RESID 13 (D): N 117.843 117.843 118.870 -1.027 RESID 13 (D): HA 4.379 4.379 4.443 -0.064 RESID 13 (D): C 175.696 175.696 178.300 -2.604 RESID 13 (D): CA 54.399 54.399 57.132 -2.733 RESID 13 (D): CB 37.521 37.521 40.443 -2.922 RESID 13 (D): H 8.422 8.422 8.539 -0.117 RESID 14 (L): N 122.835 122.835 120.724 2.111 RESID 14 (L): HA 4.315 4.315 4.086 0.229 RESID 14 (L): C 176.384 176.384 178.670 -2.286 RESID 14 (L): CA 55.413 55.413 57.844 -2.431 RESID 14 (L): CB 38.916 38.916 41.643 -2.727 RESID 14 (L): H 7.653 7.653 7.686 -0.033 RESID 15 (R): N 118.184 118.184 118.583 -0.399 RESID 15 (R): HA 4.089 4.089 4.322 -0.233 RESID 15 (R): C 176.261 176.261 179.174 -2.913 RESID 15 (R): CA 57.573 57.573 59.097 -1.524 RESID 15 (R): CB 27.720 27.720 29.286 -1.566 RESID 15 (R): H 7.844 7.844 8.003 -0.159 RESID 16 (S): N 112.715 112.715 115.150 -2.435 RESID 16 (S): HA 4.140 4.140 4.262 -0.122 RESID 16 (S): C 174.640 174.640 176.665 -2.025 RESID 16 (S): CA 58.907 58.907 61.230 -2.323 RESID 16 (S): CB 60.023 60.023 63.055 -3.032 RESID 16 (S): H 8.439 8.439 8.510 -0.071 RESID 17 (H): N 121.920 121.920 122.664 -0.744 RESID 17 (H): HA 4.536 4.536 4.391 0.145 RESID 17 (H): C 174.763 174.763 177.664 -2.901 RESID 17 (H): CA 56.575 56.575 60.275 -3.700 RESID 17 (H): CB 26.721 26.721 30.016 -3.295 RESID 17 (H): H 8.054 8.054 8.314 -0.260 RESID 18 (L): N 121.436 121.436 119.797 1.639 RESID 18 (L): HA 4.033 4.033 4.266 -0.233 RESID 18 (L): C 176.457 176.457 179.164 -2.707 RESID 18 (L): CA 55.367 55.367 57.330 -1.963 RESID 18 (L): CB 37.763 37.763 40.362 -2.599 RESID 18 (L): H 8.293 8.293 8.173 0.120 RESID 19 (V): N 119.696 119.696 120.523 -0.827 RESID 19 (V): HA 3.472 3.472 3.629 -0.157 RESID 19 (V): C 175.131 175.131 178.166 -3.035 RESID 19 (V): CA 64.947 64.947 67.211 -2.264 RESID 19 (V): CB 28.784 28.784 30.644 -1.860 RESID 19 (V): H 8.353 8.353 8.195 0.158 RESID 20 (H): N 116.899 116.899 119.517 -2.618 RESID 20 (H): HA 4.276 4.276 4.184 0.092 RESID 20 (H): C 174.567 174.567 177.651 -3.084 RESID 20 (H): CA 56.968 56.968 59.998 -3.030 RESID 20 (H): CB 26.581 26.581 30.028 -3.447 RESID 20 (H): H 7.902 7.902 8.381 -0.479 RESID 21 (K): N 119.225 119.225 120.180 -0.955 RESID 21 (K): HA 3.989 3.989 3.982 0.007 RESID 21 (K): C 176.580 176.580 178.969 -2.389 RESID 21 (K): CA 55.995 55.995 58.867 -2.872 RESID 21 (K): CB 29.017 29.017 32.066 -3.049 RESID 21 (K): H 8.118 8.118 7.937 0.181 RESID 22 (L): N 121.345 121.345 120.859 0.486 RESID 22 (L): HA 3.993 3.993 3.946 0.047 RESID 22 (L): C 175.377 175.377 178.614 -3.237 RESID 22 (L): CA 55.995 55.995 58.407 -2.412 RESID 22 (L): CB 39.665 39.665 41.692 -2.027 RESID 22 (L): H 8.089 8.089 8.452 -0.363 RESID 23 (V): N 117.934 117.934 119.330 -1.396 RESID 23 (V): HA 3.472 3.472 3.554 -0.082 RESID 23 (V): C 174.960 174.960 178.038 -3.078 RESID 23 (V): CA 64.795 64.795 67.204 -2.409 RESID 23 (V): CB 28.782 28.782 31.578 -2.796 RESID 23 (V): H 8.064 8.064 8.027 0.037 RESID 24 (Q): N 116.195 116.195 118.130 -1.935 RESID 24 (Q): HA 4.006 4.006 4.081 -0.075 RESID 24 (Q): C 174.419 174.419 178.398 -3.979 RESID 24 (Q): CA 55.338 55.338 58.807 -3.469 RESID 24 (Q): CB 26.172 26.172 28.502 -2.330 RESID 24 (Q): H 8.031 8.031 8.070 -0.039 RESID 25 (A): N 119.206 119.206 121.882 -2.676 RESID 25 (A): HA 4.168 4.168 4.181 -0.013 RESID 25 (A): C 175.549 175.549 179.653 -4.104 RESID 25 (A): CA 51.133 51.133 54.765 -3.632 RESID 25 (A): CB 16.264 16.264 18.657 -2.393 RESID 25 (A): H 7.604 7.604 8.013 -0.409 RESID 26 (I): N 114.074 114.074 117.688 -3.614 RESID 26 (I): HA 3.920 3.920 3.944 -0.024 RESID 26 (I): C 172.529 172.529 175.582 -3.053 RESID 26 (I): CA 60.102 60.102 63.326 -3.224 RESID 26 (I): CB 36.440 36.440 38.956 -2.517 RESID 26 (I): H 7.542 7.542 8.080 -0.538 RESID 27 (F): N 120.068 120.068 119.820 0.248 RESID 27 (F): HA 4.934 4.934 4.926 0.009 RESID 27 (F): CA 52.372 52.372 54.331 -1.959 RESID 27 (F): CB 37.499 37.499 40.288 -2.789 RESID 27 (F): H 8.164 8.164 8.273 -0.109 RESID 28 (P): HA 4.544 4.544 4.606 -0.062 RESID 28 (P): C 174.518 174.518 177.127 -2.609 RESID 28 (P): CA 61.110 61.110 62.627 -1.517 RESID 28 (P): CB 29.111 29.111 30.942 -1.831 RESID 29 (T): N 114.499 114.499 120.459 -5.960 RESID 29 (T): HA 4.608 4.608 4.415 0.193 RESID 29 (T): CA 55.840 55.840 60.068 -4.228 RESID 29 (T): CB 67.211 67.211 69.844 -2.634 RESID 29 (T): H 7.930 7.930 8.016 -0.086 RESID 30 (P): HA 4.364 4.364 4.576 -0.212 RESID 30 (P): C 173.437 173.437 176.105 -2.668 RESID 30 (P): CA 60.692 60.692 63.536 -2.844 RESID 30 (P): CB 29.114 29.114 32.454 -3.340 RESID 31 (D): N 120.184 120.184 118.483 1.701 RESID 31 (D): HA 4.949 4.949 4.999 -0.050 RESID 31 (D): CA 48.694 48.694 52.175 -3.481 RESID 31 (D): CB 39.143 39.143 43.804 -4.661 RESID 31 (D): H 7.961 7.961 7.597 0.364 RESID 32 (P): HA 4.272 4.272 4.412 -0.140 RESID 32 (P): C 175.328 175.328 177.187 -1.859 RESID 32 (P): CA 61.901 61.901 64.641 -2.740 RESID 32 (P): CB 29.248 29.248 31.977 -2.729 RESID 33 (A): N 120.566 120.566 120.390 0.176 RESID 33 (A): HA 4.210 4.210 4.352 -0.142 RESID 33 (A): C 176.187 176.187 178.910 -2.723 RESID 33 (A): CA 50.893 50.893 53.491 -2.598 RESID 33 (A): CB 15.658 15.658 17.886 -2.228 RESID 33 (A): H 8.274 8.274 8.292 -0.018 RESID 34 (A): N 120.927 120.927 121.303 -0.376 RESID 34 (A): HA 4.304 4.304 4.319 -0.015 RESID 34 (A): C 175.598 175.598 178.570 -2.972 RESID 34 (A): CA 50.483 50.483 53.897 -3.414 RESID 34 (A): CB 16.254 16.254 18.764 -2.510 RESID 34 (A): H 7.789 7.789 7.793 -0.004 RESID 35 (L): N 117.437 117.437 118.437 -1.000 RESID 35 (L): HA 4.208 4.208 4.321 -0.113 RESID 35 (L): C 174.935 174.935 176.850 -1.915 RESID 35 (L): CA 53.227 53.227 55.752 -2.525 RESID 35 (L): CB 40.532 40.532 41.436 -0.904 RESID 35 (L): H 7.631 7.631 7.449 0.182 RESID 36 (K): N 118.675 118.675 116.420 2.255 RESID 36 (K): HA 4.323 4.323 4.513 -0.190 RESID 36 (K): C 173.609 173.609 176.160 -2.551 RESID 36 (K): CA 53.576 53.576 54.961 -1.385 RESID 36 (K): CB 29.871 29.871 33.064 -3.193 RESID 36 (K): H 7.809 7.809 7.450 0.359 RESID 37 (D): N 119.985 119.985 122.198 -2.213 RESID 37 (D): HA 4.609 4.609 4.555 0.054 RESID 37 (D): C 174.198 174.198 177.395 -3.197 RESID 37 (D): CA 51.455 51.455 53.798 -2.343 RESID 37 (D): CB 39.301 39.301 43.084 -3.783 RESID 37 (D): H 7.844 7.844 7.533 0.311 RESID 38 (R): N 122.013 122.013 120.556 1.457 RESID 38 (R): HA 4.254 4.254 4.064 0.190 RESID 38 (R): C 174.665 174.665 178.584 -3.919 RESID 38 (R): CA 54.613 54.613 58.365 -3.752 RESID 38 (R): CB 27.679 27.679 29.849 -2.170 RESID 38 (R): H 8.467 8.467 8.491 -0.024 RESID 39 (R): N 119.444 119.444 121.646 -2.202 RESID 39 (R): HA 4.205 4.205 4.024 0.181 RESID 39 (R): C 175.721 175.721 177.686 -1.965 RESID 39 (R): CA 55.600 55.600 58.883 -3.283 RESID 39 (R): CB 26.961 26.961 29.597 -2.636 RESID 39 (R): H 8.532 8.532 8.763 -0.231 RESID 40 (M): N 118.425 118.425 118.083 0.342 RESID 40 (M): HA 4.450 4.450 4.075 0.375 RESID 40 (M): C 175.008 175.008 177.361 -2.353 RESID 40 (M): CA 53.438 53.438 57.251 -3.813 RESID 40 (M): CB 28.651 28.651 31.841 -3.190 RESID 40 (M): H 8.196 8.196 8.041 0.155 RESID 41 (E): N 119.303 119.303 118.267 1.036 RESID 41 (E): HA 4.011 4.011 3.878 0.133 RESID 41 (E): C 176.580 176.580 178.642 -2.062 RESID 41 (E): CA 57.107 57.107 59.667 -2.560 RESID 41 (E): CB 26.533 26.533 28.478 -1.945 RESID 41 (E): H 8.244 8.244 8.061 0.183 RESID 42 (N): N 117.737 117.737 118.636 -0.899 RESID 42 (N): HA 4.603 4.603 4.531 0.072 RESID 42 (N): C 174.812 174.812 177.523 -2.711 RESID 42 (N): CA 52.865 52.865 55.707 -2.842 RESID 42 (N): CB 35.088 35.088 38.314 -3.226 RESID 42 (N): H 8.258 8.258 7.519 0.739 RESID 43 (L): N 122.870 122.870 120.644 2.226 RESID 43 (L): HA 4.233 4.233 4.021 0.212 RESID 43 (L): C 175.745 175.745 179.002 -3.257 RESID 43 (L): CA 55.147 55.147 57.998 -2.852 RESID 43 (L): CB 38.933 38.933 41.905 -2.972 RESID 43 (L): H 7.905 7.905 7.854 0.051 RESID 44 (V): N 119.731 119.731 119.221 0.510 RESID 44 (V): HA 3.521 3.521 3.829 -0.308 RESID 44 (V): C 174.837 174.837 176.894 -2.057 RESID 44 (V): CA 64.133 64.133 65.143 -1.010 RESID 44 (V): CB 28.830 28.830 31.857 -3.027 RESID 44 (V): H 8.367 8.367 8.622 -0.255 RESID 45 (A): N 120.681 120.681 123.679 -2.998 RESID 45 (A): HA 4.085 4.085 4.013 0.072 RESID 45 (A): C 178.176 178.176 179.095 -0.919 RESID 45 (A): CA 52.667 52.667 55.400 -2.733 RESID 45 (A): CB 15.185 15.185 17.813 -2.628 RESID 45 (A): H 7.887 7.887 7.974 -0.087 RESID 46 (Y): N 120.087 120.087 120.379 -0.292 RESID 46 (Y): HA 4.325 4.325 4.015 0.310 RESID 46 (Y): C 173.977 173.977 177.323 -3.346 RESID 46 (Y): CA 58.207 58.207 61.552 -3.345 RESID 46 (Y): CB 35.345 35.345 38.393 -3.048 RESID 46 (Y): H 7.948 7.948 8.277 -0.329 RESID 47 (A): N 122.205 122.205 121.538 0.667 RESID 47 (A): HA 3.768 3.768 3.738 0.030 RESID 47 (A): C 176.261 176.261 179.268 -3.007 RESID 47 (A): CA 52.425 52.425 55.473 -3.048 RESID 47 (A): CB 17.550 17.550 18.242 -0.692 RESID 47 (A): H 8.554 8.554 8.506 0.048 RESID 48 (K): N 116.038 116.038 118.608 -2.570 RESID 48 (K): HA 4.057 4.057 3.968 0.089 RESID 48 (K): C 177.390 177.390 179.170 -1.780 RESID 48 (K): CA 56.600 56.600 59.877 -3.277 RESID 48 (K): CB 30.002 30.002 32.482 -2.480 RESID 48 (K): H 8.688 8.688 8.406 0.282 RESID 49 (K): N 123.286 123.286 119.640 3.646 RESID 49 (K): HA 4.109 4.109 4.027 0.082 RESID 49 (K): C 176.040 176.040 178.875 -2.835 RESID 49 (K): CA 56.413 56.413 59.523 -3.110 RESID 49 (K): CB 29.309 29.309 31.912 -2.603 RESID 49 (K): H 7.787 7.787 8.201 -0.414 RESID 50 (V): N 119.334 119.334 121.582 -2.248 RESID 50 (V): HA 3.763 3.763 3.542 0.221 RESID 50 (V): C 175.770 175.770 177.885 -2.115 RESID 50 (V): CA 63.103 63.103 67.190 -4.087 RESID 50 (V): CB 28.798 28.798 31.163 -2.365 RESID 50 (V): H 8.138 8.138 8.226 -0.088 RESID 51 (E): N 120.288 120.288 119.993 0.295 RESID 51 (E): HA 3.912 3.912 4.092 -0.180 RESID 51 (E): C 175.942 175.942 179.118 -3.176 RESID 51 (E): CA 58.680 58.680 59.850 -1.170 RESID 51 (E): CB 26.016 26.016 29.365 -3.349 RESID 51 (E): H 8.525 8.525 8.522 0.003 RESID 52 (G): N 106.799 106.799 107.443 -0.644 RESID 52 (G): C 173.904 173.904 176.188 -2.284 RESID 52 (G): CA 44.610 44.610 47.169 -2.559 RESID 52 (G): H 8.136 8.136 8.431 -0.295 RESID 53 (D): N 122.458 122.458 123.410 -0.952 RESID 53 (D): HA 4.610 4.610 4.427 0.183 RESID 53 (D): C 177.292 177.292 178.642 -1.350 RESID 53 (D): CA 54.276 54.276 57.477 -3.201 RESID 53 (D): CB 37.403 37.403 41.146 -3.743 RESID 53 (D): H 8.216 8.216 8.068 0.148 RESID 54 (M): N 120.917 120.917 116.665 4.252 RESID 54 (M): HA 4.448 4.448 4.322 0.126 RESID 54 (M): C 174.984 174.984 178.533 -3.549 RESID 54 (M): CA 55.931 55.931 59.035 -3.104 RESID 54 (M): CB 29.526 29.526 32.277 -2.751 RESID 54 (M): H 8.160 8.160 8.010 0.150 RESID 55 (Y): N 121.289 121.289 120.882 0.407 RESID 55 (Y): HA 4.372 4.372 4.065 0.307 RESID 55 (Y): C 175.205 175.205 176.868 -1.663 RESID 55 (Y): CA 59.261 59.261 61.793 -2.532 RESID 55 (Y): CB 36.197 36.197 38.659 -2.462 RESID 55 (Y): H 9.332 9.332 8.772 0.560 RESID 56 (E): N 114.558 114.558 116.278 -1.720 RESID 56 (E): HA 4.303 4.303 4.152 0.151 RESID 56 (E): C 175.500 175.500 178.387 -2.887 RESID 56 (E): CA 55.307 55.307 58.414 -3.107 RESID 56 (E): CB 27.416 27.416 30.123 -2.707 RESID 56 (E): H 8.026 8.026 8.133 -0.107 RESID 57 (S): N 112.751 112.751 116.865 -4.114 RESID 57 (S): HA 4.438 4.438 4.423 0.015 RESID 57 (S): C 172.701 172.701 174.985 -2.284 RESID 57 (S): CA 57.594 57.594 60.221 -2.627 RESID 57 (S): CB 61.623 61.623 63.665 -2.042 RESID 57 (S): H 8.012 8.012 7.886 0.126 RESID 58 (A): N 123.837 123.837 122.627 1.210 RESID 58 (A): HA 4.245 4.245 4.304 -0.059 RESID 58 (A): C 175.377 175.377 177.253 -1.876 RESID 58 (A): CA 50.053 50.053 52.580 -2.527 RESID 58 (A): CB 16.741 16.741 19.882 -3.141 RESID 58 (A): H 8.210 8.210 8.017 0.193 RESID 59 (N): N 117.387 117.387 115.441 1.946 RESID 59 (N): HA 5.111 5.111 4.711 0.400 RESID 59 (N): C 171.375 171.375 173.898 -2.523 RESID 59 (N): CA 50.683 50.683 53.554 -2.871 RESID 59 (N): CB 37.456 37.456 40.004 -2.548 RESID 59 (N): H 9.204 9.204 9.377 -0.173 RESID 60 (S): N 111.454 111.454 112.705 -1.251 RESID 60 (S): HA 3.777 3.777 3.604 0.173 RESID 60 (S): C 169.239 169.239 173.889 -4.650 RESID 60 (S): CA 53.783 53.783 56.126 -2.343 RESID 60 (S): CB 62.290 62.290 65.816 -3.526 RESID 60 (S): H 6.938 6.938 6.962 -0.024 RESID 61 (R): N 121.891 121.891 123.194 -1.303 RESID 61 (R): HA 3.264 3.264 3.996 -0.732 RESID 61 (R): C 174.346 174.346 177.503 -3.157 RESID 61 (R): CA 56.196 56.196 58.939 -2.743 RESID 61 (R): CB 27.429 27.429 29.772 -2.343 RESID 61 (R): H 8.712 8.712 8.562 0.150 RESID 62 (D): N 116.930 116.930 120.019 -3.089 RESID 62 (D): HA 4.382 4.382 4.452 -0.070 RESID 62 (D): C 176.040 176.040 178.404 -2.364 RESID 62 (D): CA 54.560 54.560 58.137 -3.577 RESID 62 (D): CB 37.727 37.727 40.470 -2.743 RESID 62 (D): H 8.158 8.158 8.607 -0.449 RESID 63 (E): N 121.169 121.169 119.834 1.335 RESID 63 (E): HA 4.020 4.020 4.057 -0.037 RESID 63 (E): C 174.370 174.370 178.681 -4.311 RESID 63 (E): CA 56.967 56.967 59.505 -2.538 RESID 63 (E): H 7.812 7.812 8.454 -0.642 RESID 64 (Y): N 121.536 121.536 120.414 1.122 RESID 64 (Y): HA 4.010 4.010 4.157 -0.147 RESID 64 (Y): C 173.315 173.315 177.563 -4.248 RESID 64 (Y): CA 58.106 58.106 61.033 -2.927 RESID 64 (Y): CB 36.026 36.026 38.328 -2.302 RESID 64 (Y): H 7.380 7.380 8.076 -0.696 RESID 65 (Y): N 115.653 115.653 120.114 -4.461 RESID 65 (Y): HA 3.994 3.994 3.490 0.504 RESID 65 (Y): C 176.089 176.089 177.685 -1.596 RESID 65 (Y): CA 58.106 58.106 60.208 -2.102 RESID 65 (Y): CB 35.063 35.063 37.686 -2.623 RESID 65 (Y): H 8.125 8.125 8.577 -0.452 RESID 66 (H): N 117.920 117.920 117.717 0.203 RESID 66 (H): HA 4.313 4.313 3.947 0.366 RESID 66 (H): C 174.370 174.370 177.539 -3.169 RESID 66 (H): CA 56.954 56.954 60.510 -3.556 RESID 66 (H): CB 26.053 26.053 30.019 -3.966 RESID 66 (H): H 8.284 8.284 8.133 0.151 RESID 67 (L): N 120.715 120.715 119.532 1.183 RESID 67 (L): HA 4.012 4.012 4.146 -0.134 RESID 67 (L): C 178.004 178.004 178.409 -0.405 RESID 67 (L): CA 55.247 55.247 58.026 -2.779 RESID 67 (L): CB 39.051 39.051 41.083 -2.032 RESID 67 (L): H 9.048 9.048 8.452 0.596 RESID 68 (L): N 120.455 120.455 119.647 0.808 RESID 68 (L): HA 3.877 3.877 4.438 -0.561 RESID 68 (L): C 175.426 175.426 178.652 -3.226 RESID 68 (L): CA 55.107 55.107 57.471 -2.364 RESID 68 (L): CB 39.147 39.147 40.769 -1.622 RESID 68 (L): H 7.854 7.854 8.008 -0.154 RESID 69 (A): N 120.770 120.770 122.317 -1.547 RESID 69 (A): HA 3.897 3.897 3.943 -0.046 RESID 69 (A): C 177.341 177.341 179.977 -2.636 RESID 69 (A): CA 52.600 52.600 55.236 -2.636 RESID 69 (A): CB 15.404 15.404 17.750 -2.346 RESID 69 (A): H 8.151 8.151 8.407 -0.256 RESID 70 (E): N 117.527 117.527 118.083 -0.556 RESID 70 (E): HA 4.067 4.067 3.977 0.090 RESID 70 (E): C 177.931 177.931 179.141 -1.210 RESID 70 (E): CA 56.405 56.405 59.086 -2.681 RESID 70 (E): CB 27.008 27.008 29.390 -2.382 RESID 70 (E): H 8.299 8.299 8.127 0.172 RESID 71 (K): N 119.753 119.753 120.664 -0.911 RESID 71 (K): HA 4.188 4.188 4.226 -0.038 RESID 71 (K): C 174.960 174.960 178.955 -3.995 RESID 71 (K): CA 55.184 55.184 58.842 -3.658 RESID 71 (K): CB 28.987 28.987 31.946 -2.959 RESID 71 (K): H 7.921 7.921 7.780 0.141 RESID 72 (I): N 118.881 118.881 121.553 -2.672 RESID 72 (I): HA 3.511 3.511 3.809 -0.298 RESID 72 (I): C 174.518 174.518 176.619 -2.101 RESID 72 (I): CA 63.283 63.283 64.433 -1.150 RESID 72 (I): CB 35.069 35.069 38.179 -3.110 RESID 72 (I): H 8.239 8.239 8.481 -0.242 RESID 73 (Y): N 118.976 118.976 120.692 -1.716 RESID 73 (Y): HA 4.308 4.308 3.961 0.347 RESID 73 (Y): C 175.672 175.672 177.512 -1.840 RESID 73 (Y): CA 58.207 58.207 61.861 -3.654 RESID 73 (Y): CB 35.287 35.287 38.218 -2.931 RESID 73 (Y): H 7.954 7.954 8.075 -0.121 RESID 74 (K): N 118.853 118.853 118.641 0.212 RESID 74 (K): HA 3.889 3.889 3.915 -0.026 RESID 74 (K): C 176.826 176.826 178.632 -1.806 RESID 74 (K): CA 57.000 57.000 59.425 -2.425 RESID 74 (K): CB 29.969 29.969 32.174 -2.205 RESID 74 (K): H 8.227 8.227 8.022 0.205 RESID 75 (I): N 120.671 120.671 121.793 -1.122 RESID 75 (I): HA 3.795 3.795 3.672 0.123 RESID 75 (I): C 175.131 175.131 177.935 -2.804 RESID 75 (I): CA 62.428 62.428 64.203 -1.775 RESID 75 (I): CB 35.443 35.443 37.590 -2.147 RESID 75 (I): H 8.361 8.361 7.870 0.491 RESID 76 (Q): N 118.685 118.685 118.642 0.043 RESID 76 (Q): HA 3.996 3.996 3.930 0.066 RESID 76 (Q): C 176.580 176.580 178.618 -2.038 RESID 76 (Q): CA 56.813 56.813 59.128 -2.315 RESID 76 (Q): CB 25.469 25.469 28.655 -3.186 RESID 76 (Q): H 8.369 8.369 8.096 0.273 RESID 77 (K): N 119.639 119.639 117.085 2.554 RESID 77 (K): HA 4.028 4.028 4.346 -0.318 RESID 77 (K): C 176.359 176.359 178.868 -2.509 RESID 77 (K): CA 55.760 55.760 58.426 -2.667 RESID 77 (K): CB 29.093 29.093 31.977 -2.884 RESID 77 (K): H 8.205 8.205 7.812 0.393 RESID 78 (E): N 120.496 120.496 121.602 -1.106 RESID 78 (E): HA 4.090 4.090 4.043 0.048 RESID 78 (E): C 176.678 176.678 178.835 -2.157 RESID 78 (E): CA 56.173 56.173 59.237 -3.064 RESID 78 (E): CB 26.691 26.691 29.247 -2.556 RESID 78 (E): H 8.102 8.102 8.011 0.091 RESID 79 (L): N 119.773 119.773 117.683 2.090 RESID 79 (L): HA 4.104 4.104 4.105 -0.001 RESID 79 (L): C 176.850 176.850 178.825 -1.975 RESID 79 (L): CA 54.960 54.960 58.556 -3.596 RESID 79 (L): CB 38.857 38.857 41.165 -2.308 RESID 79 (L): H 8.258 8.258 7.906 0.352 RESID 80 (E): N 120.071 120.071 120.427 -0.356 RESID 80 (E): C 176.285 176.285 179.067 -2.782 RESID 80 (E): H 8.008 8.008 8.068 -0.060 RESID 81 (E): HA 4.107 4.107 4.002 0.105 RESID 81 (E): C 176.065 176.065 179.077 -3.012 RESID 81 (E): CA 56.373 56.373 59.248 -2.875 RESID 81 (E): CB 26.969 26.969 29.425 -2.456 RESID 82 (K): HA 4.174 4.174 4.164 0.010 RESID 82 (K): C 176.261 176.261 178.751 -2.490 RESID 82 (K): CA 55.453 55.453 58.321 -2.868 RESID 82 (K): CB 27.001 27.001 32.228 -5.228 RESID 83 (R): N 119.231 119.231 118.947 0.284 RESID 83 (R): HA 4.180 4.180 4.246 -0.066 RESID 83 (R): C 175.033 175.033 178.262 -3.229 RESID 83 (R): CA 55.588 55.588 57.267 -1.679 RESID 83 (R): CB 27.996 27.996 29.860 -1.864 RESID 83 (R): H 7.992 7.992 8.281 -0.289 RESID 84 (R): N 118.933 118.933 120.132 -1.199 RESID 84 (R): HA 4.263 4.263 4.314 -0.051 RESID 84 (R): C 174.321 174.321 176.435 -2.114 RESID 84 (R): CA 54.578 54.578 56.685 -2.107 RESID 84 (R): CB 28.051 28.051 31.509 -3.458 RESID 84 (R): H 7.934 7.934 7.822 0.112 RESID 85 (S): N 115.135 115.135 113.510 1.625 RESID 85 (S): HA 4.444 4.444 4.222 0.222 RESID 85 (S): C 171.547 171.547 174.682 -3.135 RESID 85 (S): CA 56.279 56.279 58.630 -2.351 RESID 85 (S): CB 60.910 60.910 62.618 -1.708 RESID 85 (S): H 7.992 7.992 8.152 -0.160 RESID 86 (R): N 122.081 122.081 123.868 -1.787 RESID 86 (R): HA 4.430 4.430 4.223 0.207 RESID 86 (R): C 172.480 172.480 175.949 -3.469 RESID 86 (R): CA 53.280 53.280 57.214 -3.934 RESID 86 (R): CB 27.876 27.876 30.457 -2.581 RESID 86 (R): H 7.945 7.945 8.167 -0.222 N HA C CA CB H RESID 3 (R): -1.374 -0.041 -2.312 -2.412 -2.464 0.001 RESID 4 (K): -1.309 -0.306 -1.120 -3.551 -1.554 -0.445 RESID 5 (G): 0.693 ----- -1.385 -1.378 ----- -0.456 RESID 6 (W): -1.700 -0.159 -2.047 -1.387 -2.430 0.004 RESID 7 (H): 0.788 -0.638 -3.316 -4.382 -1.286 -0.500 RESID 8 (E): -2.463 -0.093 -3.002 -2.466 -2.846 0.381 RESID 9 (H): -1.291 0.259 -2.354 -3.839 -2.480 -0.517 RESID 10 (V): 0.418 0.125 -3.795 -1.187 -1.935 0.186 RESID 11 (T): -7.428 0.197 -3.095 -4.501 -2.019 -1.051 RESID 12 (Q): -3.656 -0.043 -2.373 -4.566 -3.243 0.042 RESID 13 (D): -1.027 -0.064 -2.604 -2.733 -2.922 -0.117 RESID 14 (L): 2.111 0.229 -2.286 -2.431 -2.727 -0.033 RESID 15 (R): -0.399 -0.233 -2.913 -1.524 -1.566 -0.159 RESID 16 (S): -2.435 -0.122 -2.025 -2.323 -3.032 -0.071 RESID 17 (H): -0.744 0.145 -2.901 -3.700 -3.295 -0.260 RESID 18 (L): 1.639 -0.233 -2.707 -1.963 -2.599 0.120 RESID 19 (V): -0.827 -0.157 -3.035 -2.264 -1.860 0.158 RESID 20 (H): -2.618 0.092 -3.084 -3.030 -3.447 -0.479 RESID 21 (K): -0.955 0.007 -2.389 -2.872 -3.049 0.181 RESID 22 (L): 0.486 0.047 -3.237 -2.412 -2.027 -0.363 RESID 23 (V): -1.396 -0.082 -3.078 -2.409 -2.796 0.037 RESID 24 (Q): -1.935 -0.075 -3.979 -3.469 -2.330 -0.039 RESID 25 (A): -2.676 -0.013 -4.104 -3.632 -2.393 -0.409 RESID 26 (I): -3.614 -0.024 -3.053 -3.224 -2.517 -0.538 RESID 27 (F): 0.248 0.009 ----- -1.959 -2.789 -0.109 RESID 28 (P): ----- -0.062 -2.609 -1.517 -1.831 ----- RESID 29 (T): -5.960 0.193 ----- -4.228 -2.634 -0.086 RESID 30 (P): ----- -0.212 -2.668 -2.844 -3.340 ----- RESID 31 (D): 1.701 -0.050 ----- -3.481 -4.661 0.364 RESID 32 (P): ----- -0.140 -1.859 -2.740 -2.729 ----- RESID 33 (A): 0.176 -0.142 -2.723 -2.598 -2.228 -0.018 RESID 34 (A): -0.376 -0.015 -2.972 -3.414 -2.510 -0.004 RESID 35 (L): -1.000 -0.113 -1.915 -2.525 -0.904 0.182 RESID 36 (K): 2.255 -0.190 -2.551 -1.385 -3.193 0.359 RESID 37 (D): -2.213 0.054 -3.197 -2.343 -3.783 0.311 RESID 38 (R): 1.457 0.190 -3.919 -3.752 -2.170 -0.024 RESID 39 (R): -2.202 0.181 -1.965 -3.283 -2.636 -0.231 RESID 40 (M): 0.342 0.375 -2.353 -3.813 -3.190 0.155 RESID 41 (E): 1.036 0.133 -2.062 -2.560 -1.945 0.183 RESID 42 (N): -0.899 0.072 -2.711 -2.842 -3.226 0.739 RESID 43 (L): 2.226 0.212 -3.257 -2.852 -2.972 0.051 RESID 44 (V): 0.510 -0.308 -2.057 -1.010 -3.027 -0.255 RESID 45 (A): -2.998 0.072 -0.919 -2.733 -2.628 -0.087 RESID 46 (Y): -0.292 0.310 -3.346 -3.345 -3.048 -0.329 RESID 47 (A): 0.667 0.030 -3.007 -3.048 -0.692 0.048 RESID 48 (K): -2.570 0.089 -1.780 -3.277 -2.480 0.282 RESID 49 (K): 3.646 0.082 -2.835 -3.110 -2.603 -0.414 RESID 50 (V): -2.248 0.221 -2.115 -4.087 -2.365 -0.088 RESID 51 (E): 0.295 -0.180 -3.176 -1.170 -3.349 0.003 RESID 52 (G): -0.644 ----- -2.284 -2.559 ----- -0.295 RESID 53 (D): -0.952 0.183 -1.350 -3.201 -3.743 0.148 RESID 54 (M): 4.252 0.126 -3.549 -3.104 -2.751 0.150 RESID 55 (Y): 0.407 0.307 -1.663 -2.532 -2.462 0.560 RESID 56 (E): -1.720 0.151 -2.887 -3.107 -2.707 -0.107 RESID 57 (S): -4.114 0.015 -2.284 -2.627 -2.042 0.126 RESID 58 (A): 1.210 -0.059 -1.876 -2.527 -3.141 0.193 RESID 59 (N): 1.946 0.400 -2.523 -2.871 -2.548 -0.173 RESID 60 (S): -1.251 0.173 -4.650 -2.343 -3.526 -0.024 RESID 61 (R): -1.303 -0.732 -3.157 -2.743 -2.343 0.150 RESID 62 (D): -3.089 -0.070 -2.364 -3.577 -2.743 -0.449 RESID 63 (E): 1.335 -0.037 -4.311 -2.538 ----- -0.642 RESID 64 (Y): 1.122 -0.147 -4.248 -2.927 -2.302 -0.696 RESID 65 (Y): -4.461 0.504 -1.596 -2.102 -2.623 -0.452 RESID 66 (H): 0.203 0.366 -3.169 -3.556 -3.966 0.151 RESID 67 (L): 1.183 -0.134 -0.405 -2.779 -2.032 0.596 RESID 68 (L): 0.808 -0.561 -3.226 -2.364 -1.622 -0.154 RESID 69 (A): -1.547 -0.046 -2.636 -2.636 -2.346 -0.256 RESID 70 (E): -0.556 0.090 -1.210 -2.681 -2.382 0.172 RESID 71 (K): -0.911 -0.038 -3.995 -3.658 -2.959 0.141 RESID 72 (I): -2.672 -0.298 -2.101 -1.150 -3.110 -0.242 RESID 73 (Y): -1.716 0.347 -1.840 -3.654 -2.931 -0.121 RESID 74 (K): 0.212 -0.026 -1.806 -2.425 -2.205 0.205 RESID 75 (I): -1.122 0.123 -2.804 -1.775 -2.147 0.491 RESID 76 (Q): 0.043 0.066 -2.038 -2.315 -3.186 0.273 RESID 77 (K): 2.554 -0.318 -2.509 -2.667 -2.884 0.393 RESID 78 (E): -1.106 0.048 -2.157 -3.064 -2.556 0.091 RESID 79 (L): 2.090 -0.001 -1.975 -3.596 -2.308 0.352 RESID 80 (E): -0.356 ----- -2.782 ----- ----- -0.060 RESID 81 (E): ----- 0.105 -3.012 -2.875 -2.456 ----- RESID 82 (K): ----- 0.010 -2.490 -2.868 -5.228 ----- RESID 83 (R): 0.284 -0.066 -3.229 -1.679 -1.864 -0.289 RESID 84 (R): -1.199 -0.051 -2.114 -2.107 -3.458 0.112 RESID 85 (S): 1.625 0.222 -3.135 -2.351 -1.708 -0.160 RESID 86 (R): -1.787 0.207 -3.469 -3.934 -2.581 -0.222 DATA CS_STAT_INFO N RMS: 2.107 ppm Count: 80 Average Difference: 0.645 +/- 2.018 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 86 Average Difference: -0.008 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 2.740 ppm Count: 82 Average Difference: 2.623 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 2.880 ppm Count: 84 Average Difference: 2.767 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 2.738 ppm Count: 81 Average Difference: 2.643 +/- 0.720 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 80 Average Difference: 0.036 +/- 0.321 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 123.452 -3.868 RESID 2 (V): HA 4.209 4.209 4.137 0.072 RESID 2 (V): C 173.265 173.265 175.593 -2.328 RESID 2 (V): CA 59.306 59.306 62.767 -3.461 RESID 2 (V): CB 30.293 30.293 31.916 -1.623 RESID 2 (V): H 8.548 8.548 8.150 0.398 RESID 3 (R): N 125.487 125.487 130.020 -4.533 RESID 3 (R): HA 4.426 4.426 4.593 -0.167 RESID 3 (R): C 173.364 173.364 175.353 -1.989 RESID 3 (R): CA 53.333 53.333 54.684 -1.351 RESID 3 (R): CB 28.043 28.043 29.964 -1.921 RESID 3 (R): H 8.544 8.544 8.367 0.177 RESID 4 (K): N 122.802 122.802 125.463 -2.661 RESID 4 (K): HA 4.322 4.322 4.595 -0.273 RESID 4 (K): C 174.886 174.886 176.783 -1.897 RESID 4 (K): CA 51.775 51.775 55.367 -3.592 RESID 4 (K): CB 30.974 30.974 31.570 -0.596 RESID 4 (K): H 8.078 8.078 8.547 -0.469 RESID 5 (G): N 112.276 112.276 111.904 0.372 RESID 5 (G): C 173.904 173.904 175.528 -1.624 RESID 5 (G): CA 44.723 44.723 46.293 -1.570 RESID 5 (G): H 8.757 8.757 9.092 -0.335 RESID 6 (W): N 118.654 118.654 120.745 -2.091 RESID 6 (W): HA 4.554 4.554 4.703 -0.149 RESID 6 (W): C 175.181 175.181 177.317 -2.136 RESID 6 (W): CA 55.224 55.224 56.946 -1.722 RESID 6 (W): CB 25.139 25.139 27.701 -2.562 RESID 6 (W): H 7.960 7.960 8.021 -0.061 RESID 7 (H): N 119.803 119.803 118.601 1.202 RESID 7 (H): HA 3.553 3.553 3.890 -0.337 RESID 7 (H): C 174.217 174.217 177.251 -3.034 RESID 7 (H): CA 53.862 53.862 58.715 -4.854 RESID 7 (H): CB 27.385 27.385 28.770 -1.385 RESID 7 (H): H 6.987 6.987 7.645 -0.658 RESID 8 (E): N 116.366 116.366 117.784 -1.418 RESID 8 (E): HA 4.012 4.012 4.022 -0.010 RESID 8 (E): C 174.029 174.029 176.482 -2.453 RESID 8 (E): CA 55.341 55.341 56.833 -1.492 RESID 8 (E): CB 26.724 26.724 29.405 -2.682 RESID 8 (E): H 7.632 7.632 7.214 0.418 RESID 9 (H): N 113.514 113.514 115.753 -2.239 RESID 9 (H): HA 4.914 4.914 4.698 0.216 RESID 9 (H): C 171.776 171.776 174.331 -2.555 RESID 9 (H): CA 52.450 52.450 56.314 -3.864 RESID 9 (H): CB 28.127 28.127 30.706 -2.579 RESID 9 (H): H 7.566 7.566 8.000 -0.433 RESID 10 (V): N 120.591 120.591 121.317 -0.726 RESID 10 (V): HA 4.578 4.578 4.410 0.168 RESID 10 (V): C 171.768 171.768 175.131 -3.363 RESID 10 (V): CA 59.230 59.230 60.735 -1.505 RESID 10 (V): CB 30.654 30.654 32.944 -2.291 RESID 10 (V): H 7.546 7.546 7.239 0.307 RESID 11 (T): N 115.204 115.204 122.535 -7.331 RESID 11 (T): HA 4.624 4.624 4.402 0.223 RESID 11 (T): C 172.750 172.750 175.599 -2.849 RESID 11 (T): CA 57.381 57.381 61.897 -4.516 RESID 11 (T): CB 68.391 68.391 70.203 -1.812 RESID 11 (T): H 7.565 7.565 8.496 -0.931 RESID 12 (Q): N 120.246 120.246 123.747 -3.501 RESID 12 (Q): HA 3.865 3.865 3.921 -0.056 RESID 12 (Q): C 175.328 175.328 177.371 -2.043 RESID 12 (Q): CA 56.052 56.052 60.053 -4.001 RESID 12 (Q): CB 25.333 25.333 28.397 -3.064 RESID 12 (Q): H 8.935 8.935 8.919 0.016 RESID 13 (D): N 117.843 117.843 118.811 -0.968 RESID 13 (D): HA 4.379 4.379 4.381 -0.002 RESID 13 (D): C 175.696 175.696 178.586 -2.890 RESID 13 (D): CA 54.399 54.399 57.298 -2.899 RESID 13 (D): CB 37.521 37.521 40.280 -2.759 RESID 13 (D): H 8.422 8.422 8.722 -0.300 RESID 14 (L): N 122.835 122.835 120.694 2.141 RESID 14 (L): HA 4.315 4.315 4.147 0.168 RESID 14 (L): C 176.384 176.384 178.200 -1.816 RESID 14 (L): CA 55.413 55.413 57.776 -2.363 RESID 14 (L): CB 38.916 38.916 41.621 -2.705 RESID 14 (L): H 7.653 7.653 7.773 -0.120 RESID 15 (R): N 118.184 118.184 118.804 -0.620 RESID 15 (R): HA 4.089 4.089 4.340 -0.251 RESID 15 (R): C 176.261 176.261 179.212 -2.951 RESID 15 (R): CA 57.573 57.573 59.130 -1.557 RESID 15 (R): CB 27.720 27.720 29.349 -1.629 RESID 15 (R): H 7.844 7.844 8.053 -0.209 RESID 16 (S): N 112.715 112.715 115.054 -2.339 RESID 16 (S): HA 4.140 4.140 4.293 -0.153 RESID 16 (S): C 174.640 174.640 176.613 -1.973 RESID 16 (S): CA 58.907 58.907 61.401 -2.494 RESID 16 (S): CB 60.023 60.023 63.123 -3.100 RESID 16 (S): H 8.439 8.439 8.619 -0.180 RESID 17 (H): N 121.920 121.920 123.155 -1.235 RESID 17 (H): HA 4.536 4.536 4.342 0.194 RESID 17 (H): C 174.763 174.763 177.582 -2.819 RESID 17 (H): CA 56.575 56.575 60.249 -3.675 RESID 17 (H): CB 26.721 26.721 29.908 -3.187 RESID 17 (H): H 8.054 8.054 8.019 0.035 RESID 18 (L): N 121.436 121.436 119.218 2.218 RESID 18 (L): HA 4.033 4.033 4.243 -0.210 RESID 18 (L): C 176.457 176.457 179.294 -2.837 RESID 18 (L): CA 55.367 55.367 57.316 -1.949 RESID 18 (L): CB 37.763 37.763 40.351 -2.588 RESID 18 (L): H 8.293 8.293 8.160 0.133 RESID 19 (V): N 119.696 119.696 120.281 -0.585 RESID 19 (V): HA 3.472 3.472 3.603 -0.131 RESID 19 (V): C 175.131 175.131 177.865 -2.734 RESID 19 (V): CA 64.947 64.947 67.669 -2.722 RESID 19 (V): CB 28.784 28.784 31.223 -2.439 RESID 19 (V): H 8.353 8.353 8.126 0.227 RESID 20 (H): N 116.899 116.899 119.332 -2.433 RESID 20 (H): HA 4.276 4.276 4.167 0.109 RESID 20 (H): C 174.567 174.567 177.380 -2.813 RESID 20 (H): CA 56.968 56.968 60.003 -3.035 RESID 20 (H): CB 26.581 26.581 30.028 -3.447 RESID 20 (H): H 7.902 7.902 8.058 -0.156 RESID 21 (K): N 119.225 119.225 120.344 -1.119 RESID 21 (K): HA 3.989 3.989 3.966 0.022 RESID 21 (K): C 176.580 176.580 178.975 -2.395 RESID 21 (K): CA 55.995 55.995 59.030 -3.035 RESID 21 (K): CB 29.017 29.017 32.066 -3.049 RESID 21 (K): H 8.118 8.118 8.044 0.074 RESID 22 (L): N 121.345 121.345 120.585 0.760 RESID 22 (L): HA 3.993 3.993 3.974 0.019 RESID 22 (L): C 175.377 175.377 178.650 -3.273 RESID 22 (L): CA 55.995 55.995 58.370 -2.375 RESID 22 (L): CB 39.665 39.665 41.531 -1.866 RESID 22 (L): H 8.089 8.089 8.500 -0.411 RESID 23 (V): N 117.934 117.934 119.386 -1.452 RESID 23 (V): HA 3.472 3.472 3.658 -0.186 RESID 23 (V): C 174.960 174.960 178.385 -3.425 RESID 23 (V): CA 64.795 64.795 66.481 -1.685 RESID 23 (V): CB 28.782 28.782 30.689 -1.907 RESID 23 (V): H 8.064 8.064 7.943 0.121 RESID 24 (Q): N 116.195 116.195 118.393 -2.198 RESID 24 (Q): HA 4.006 4.006 4.043 -0.037 RESID 24 (Q): C 174.419 174.419 178.425 -4.006 RESID 24 (Q): CA 55.338 55.338 58.781 -3.443 RESID 24 (Q): CB 26.172 26.172 28.050 -1.878 RESID 24 (Q): H 8.031 8.031 8.227 -0.196 RESID 25 (A): N 119.206 119.206 121.175 -1.969 RESID 25 (A): HA 4.168 4.168 4.195 -0.027 RESID 25 (A): C 175.549 175.549 179.899 -4.350 RESID 25 (A): CA 51.133 51.133 54.599 -3.466 RESID 25 (A): CB 16.264 16.264 18.676 -2.412 RESID 25 (A): H 7.604 7.604 8.072 -0.468 RESID 26 (I): N 114.074 114.074 117.845 -3.771 RESID 26 (I): HA 3.920 3.920 3.929 -0.009 RESID 26 (I): C 172.529 172.529 175.389 -2.860 RESID 26 (I): CA 60.102 60.102 63.044 -2.942 RESID 26 (I): CB 36.440 36.440 38.883 -2.443 RESID 26 (I): H 7.542 7.542 7.982 -0.440 RESID 27 (F): N 120.068 120.068 121.512 -1.444 RESID 27 (F): HA 4.934 4.934 4.939 -0.005 RESID 27 (F): CA 52.372 52.372 53.833 -1.461 RESID 27 (F): CB 37.499 37.499 40.656 -3.157 RESID 27 (F): H 8.164 8.164 8.290 -0.126 RESID 28 (P): HA 4.544 4.544 4.326 0.218 RESID 28 (P): C 174.518 174.518 176.131 -1.613 RESID 28 (P): CA 61.110 61.110 62.567 -1.457 RESID 28 (P): CB 29.111 29.111 31.527 -2.416 RESID 29 (T): N 114.499 114.499 119.441 -4.942 RESID 29 (T): HA 4.608 4.608 4.299 0.309 RESID 29 (T): CA 55.840 55.840 60.121 -4.281 RESID 29 (T): CB 67.211 67.211 68.981 -1.770 RESID 29 (T): H 7.930 7.930 8.136 -0.206 RESID 30 (P): HA 4.364 4.364 4.389 -0.025 RESID 30 (P): C 173.437 173.437 175.608 -2.171 RESID 30 (P): CA 60.692 60.692 63.875 -3.183 RESID 30 (P): CB 29.114 29.114 32.656 -3.542 RESID 31 (D): N 120.184 120.184 117.451 2.733 RESID 31 (D): HA 4.949 4.949 4.814 0.135 RESID 31 (D): CA 48.694 48.694 52.538 -3.844 RESID 31 (D): CB 39.143 39.143 42.918 -3.775 RESID 31 (D): H 7.961 7.961 7.476 0.485 RESID 32 (P): HA 4.272 4.272 4.439 -0.167 RESID 32 (P): C 175.328 175.328 177.785 -2.457 RESID 32 (P): CA 61.901 61.901 64.685 -2.784 RESID 32 (P): CB 29.248 29.248 32.002 -2.755 RESID 33 (A): N 120.566 120.566 120.541 0.025 RESID 33 (A): HA 4.210 4.210 4.282 -0.072 RESID 33 (A): C 176.187 176.187 179.265 -3.078 RESID 33 (A): CA 50.893 50.893 53.972 -3.079 RESID 33 (A): CB 15.658 15.658 17.963 -2.305 RESID 33 (A): H 8.274 8.274 9.035 -0.761 RESID 34 (A): N 120.927 120.927 121.249 -0.322 RESID 34 (A): HA 4.304 4.304 4.316 -0.012 RESID 34 (A): C 175.598 175.598 178.611 -3.013 RESID 34 (A): CA 50.483 50.483 53.780 -3.297 RESID 34 (A): CB 16.254 16.254 19.066 -2.812 RESID 34 (A): H 7.789 7.789 7.737 0.052 RESID 35 (L): N 117.437 117.437 118.446 -1.009 RESID 35 (L): HA 4.208 4.208 4.339 -0.131 RESID 35 (L): C 174.935 174.935 176.874 -1.939 RESID 35 (L): CA 53.227 53.227 55.884 -2.657 RESID 35 (L): CB 40.532 40.532 41.717 -1.185 RESID 35 (L): H 7.631 7.631 7.674 -0.043 RESID 36 (K): N 118.675 118.675 116.704 1.971 RESID 36 (K): HA 4.323 4.323 4.528 -0.205 RESID 36 (K): C 173.609 173.609 176.071 -2.462 RESID 36 (K): CA 53.576 53.576 54.972 -1.396 RESID 36 (K): CB 29.871 29.871 33.118 -3.247 RESID 36 (K): H 7.809 7.809 7.424 0.385 RESID 37 (D): N 119.985 119.985 122.101 -2.116 RESID 37 (D): HA 4.609 4.609 4.546 0.063 RESID 37 (D): C 174.198 174.198 177.413 -3.215 RESID 37 (D): CA 51.455 51.455 53.902 -2.447 RESID 37 (D): CB 39.301 39.301 43.203 -3.902 RESID 37 (D): H 7.844 7.844 7.462 0.382 RESID 38 (R): N 122.013 122.013 121.256 0.757 RESID 38 (R): HA 4.254 4.254 4.055 0.199 RESID 38 (R): C 174.665 174.665 178.118 -3.453 RESID 38 (R): CA 54.613 54.613 58.402 -3.789 RESID 38 (R): CB 27.679 27.679 29.749 -2.070 RESID 38 (R): H 8.467 8.467 8.518 -0.051 RESID 39 (R): N 119.444 119.444 120.656 -1.212 RESID 39 (R): HA 4.205 4.205 4.005 0.200 RESID 39 (R): C 175.721 175.721 177.215 -1.494 RESID 39 (R): CA 55.600 55.600 58.792 -3.192 RESID 39 (R): CB 26.961 26.961 29.556 -2.595 RESID 39 (R): H 8.532 8.532 8.608 -0.076 RESID 40 (M): N 118.425 118.425 117.918 0.507 RESID 40 (M): HA 4.450 4.450 4.029 0.421 RESID 40 (M): C 175.008 175.008 177.322 -2.314 RESID 40 (M): CA 53.438 53.438 57.928 -4.490 RESID 40 (M): CB 28.651 28.651 31.822 -3.171 RESID 40 (M): H 8.196 8.196 8.005 0.191 RESID 41 (E): N 119.303 119.303 117.845 1.458 RESID 41 (E): HA 4.011 4.011 3.933 0.078 RESID 41 (E): C 176.580 176.580 178.745 -2.165 RESID 41 (E): CA 57.107 57.107 59.350 -2.243 RESID 41 (E): CB 26.533 26.533 28.528 -1.995 RESID 41 (E): H 8.244 8.244 8.090 0.154 RESID 42 (N): N 117.737 117.737 118.885 -1.148 RESID 42 (N): HA 4.603 4.603 4.550 0.053 RESID 42 (N): C 174.812 174.812 177.393 -2.581 RESID 42 (N): CA 52.865 52.865 55.727 -2.862 RESID 42 (N): CB 35.088 35.088 38.393 -3.305 RESID 42 (N): H 8.258 8.258 7.380 0.878 RESID 43 (L): N 122.870 122.870 120.735 2.135 RESID 43 (L): HA 4.233 4.233 4.065 0.168 RESID 43 (L): C 175.745 175.745 179.044 -3.299 RESID 43 (L): CA 55.147 55.147 58.037 -2.890 RESID 43 (L): CB 38.933 38.933 41.967 -3.034 RESID 43 (L): H 7.905 7.905 8.011 -0.106 RESID 44 (V): N 119.731 119.731 119.170 0.561 RESID 44 (V): HA 3.521 3.521 3.839 -0.318 RESID 44 (V): C 174.837 174.837 176.796 -1.959 RESID 44 (V): CA 64.133 64.133 65.234 -1.100 RESID 44 (V): CB 28.830 28.830 31.893 -3.063 RESID 44 (V): H 8.367 8.367 8.700 -0.333 RESID 45 (A): N 120.681 120.681 123.564 -2.883 RESID 45 (A): HA 4.085 4.085 4.007 0.078 RESID 45 (A): C 178.176 178.176 179.197 -1.021 RESID 45 (A): CA 52.667 52.667 55.318 -2.651 RESID 45 (A): CB 15.185 15.185 17.800 -2.615 RESID 45 (A): H 7.887 7.887 7.662 0.225 RESID 46 (Y): N 120.087 120.087 120.410 -0.323 RESID 46 (Y): HA 4.325 4.325 3.999 0.326 RESID 46 (Y): C 173.977 173.977 177.250 -3.273 RESID 46 (Y): CA 58.207 58.207 61.551 -3.344 RESID 46 (Y): CB 35.345 35.345 38.386 -3.041 RESID 46 (Y): H 7.948 7.948 8.160 -0.212 RESID 47 (A): N 122.205 122.205 121.301 0.904 RESID 47 (A): HA 3.768 3.768 3.686 0.082 RESID 47 (A): C 176.261 176.261 179.344 -3.083 RESID 47 (A): CA 52.425 52.425 55.491 -3.066 RESID 47 (A): CB 17.550 17.550 18.198 -0.648 RESID 47 (A): H 8.554 8.554 8.454 0.100 RESID 48 (K): N 116.038 116.038 118.441 -2.403 RESID 48 (K): HA 4.057 4.057 3.971 0.086 RESID 48 (K): C 177.390 177.390 178.991 -1.601 RESID 48 (K): CA 56.600 56.600 59.846 -3.246 RESID 48 (K): CB 30.002 30.002 32.490 -2.488 RESID 48 (K): H 8.688 8.688 8.427 0.261 RESID 49 (K): N 123.286 123.286 119.568 3.718 RESID 49 (K): HA 4.109 4.109 3.984 0.125 RESID 49 (K): C 176.040 176.040 178.942 -2.902 RESID 49 (K): CA 56.413 56.413 59.515 -3.102 RESID 49 (K): CB 29.309 29.309 31.879 -2.570 RESID 49 (K): H 7.787 7.787 8.094 -0.307 RESID 50 (V): N 119.334 119.334 121.533 -2.199 RESID 50 (V): HA 3.763 3.763 3.555 0.208 RESID 50 (V): C 175.770 175.770 177.770 -2.000 RESID 50 (V): CA 63.103 63.103 67.017 -3.914 RESID 50 (V): CB 28.798 28.798 31.195 -2.397 RESID 50 (V): H 8.138 8.138 8.216 -0.078 RESID 51 (E): N 120.288 120.288 120.259 0.029 RESID 51 (E): HA 3.912 3.912 4.079 -0.167 RESID 51 (E): C 175.942 175.942 179.200 -3.258 RESID 51 (E): CA 58.680 58.680 59.944 -1.264 RESID 51 (E): CB 26.016 26.016 29.369 -3.353 RESID 51 (E): H 8.525 8.525 8.495 0.030 RESID 52 (G): N 106.799 106.799 106.846 -0.047 RESID 52 (G): C 173.904 173.904 176.093 -2.189 RESID 52 (G): CA 44.610 44.610 47.132 -2.522 RESID 52 (G): H 8.136 8.136 8.563 -0.427 RESID 53 (D): N 122.458 122.458 122.876 -0.418 RESID 53 (D): HA 4.610 4.610 4.437 0.173 RESID 53 (D): C 177.292 177.292 178.617 -1.325 RESID 53 (D): CA 54.276 54.276 57.300 -3.023 RESID 53 (D): CB 37.403 37.403 41.011 -3.608 RESID 53 (D): H 8.216 8.216 7.935 0.281 RESID 54 (M): N 120.917 120.917 116.930 3.987 RESID 54 (M): HA 4.448 4.448 4.341 0.107 RESID 54 (M): C 174.984 174.984 178.601 -3.617 RESID 54 (M): CA 55.931 55.931 58.834 -2.903 RESID 54 (M): CB 29.526 29.526 32.404 -2.878 RESID 54 (M): H 8.160 8.160 8.246 -0.086 RESID 55 (Y): N 121.289 121.289 122.044 -0.755 RESID 55 (Y): HA 4.372 4.372 4.052 0.320 RESID 55 (Y): C 175.205 175.205 178.393 -3.188 RESID 55 (Y): CA 59.261 59.261 62.317 -3.056 RESID 55 (Y): CB 36.197 36.197 38.557 -2.361 RESID 55 (Y): H 9.332 9.332 8.704 0.628 RESID 56 (E): N 114.558 114.558 118.082 -3.524 RESID 56 (E): HA 4.303 4.303 4.090 0.213 RESID 56 (E): C 175.500 175.500 178.749 -3.249 RESID 56 (E): CA 55.307 55.307 59.291 -3.984 RESID 56 (E): CB 27.416 27.416 29.645 -2.229 RESID 56 (E): H 8.026 8.026 8.707 -0.681 RESID 57 (S): N 112.751 112.751 115.083 -2.332 RESID 57 (S): HA 4.438 4.438 4.453 -0.015 RESID 57 (S): C 172.701 172.701 174.673 -1.972 RESID 57 (S): CA 57.594 57.594 59.108 -1.514 RESID 57 (S): CB 61.623 61.623 63.095 -1.472 RESID 57 (S): H 8.012 8.012 7.918 0.094 RESID 58 (A): N 123.837 123.837 123.306 0.531 RESID 58 (A): HA 4.245 4.245 4.405 -0.160 RESID 58 (A): C 175.377 175.377 175.988 -0.611 RESID 58 (A): CA 50.053 50.053 51.397 -1.344 RESID 58 (A): CB 16.741 16.741 20.630 -3.889 RESID 58 (A): H 8.210 8.210 7.764 0.446 RESID 59 (N): N 117.387 117.387 114.735 2.652 RESID 59 (N): HA 5.111 5.111 4.737 0.374 RESID 59 (N): C 171.375 171.375 173.245 -1.870 RESID 59 (N): CA 50.683 50.683 52.871 -2.188 RESID 59 (N): CB 37.456 37.456 38.950 -1.494 RESID 59 (N): H 9.204 9.204 8.516 0.688 RESID 60 (S): N 111.454 111.454 112.181 -0.727 RESID 60 (S): HA 3.777 3.777 3.366 0.411 RESID 60 (S): C 169.239 169.239 173.824 -4.585 RESID 60 (S): CA 53.783 53.783 56.433 -2.650 RESID 60 (S): CB 62.290 62.290 65.638 -3.348 RESID 60 (S): H 6.938 6.938 6.543 0.395 RESID 61 (R): N 121.891 121.891 122.243 -0.352 RESID 61 (R): HA 3.264 3.264 4.167 -0.903 RESID 61 (R): C 174.346 174.346 177.326 -2.980 RESID 61 (R): CA 56.196 56.196 58.893 -2.697 RESID 61 (R): CB 27.429 27.429 29.550 -2.121 RESID 61 (R): H 8.712 8.712 8.786 -0.074 RESID 62 (D): N 116.930 116.930 116.958 -0.028 RESID 62 (D): HA 4.382 4.382 4.606 -0.224 RESID 62 (D): C 176.040 176.040 178.304 -2.264 RESID 62 (D): CA 54.560 54.560 57.422 -2.862 RESID 62 (D): CB 37.727 37.727 39.569 -1.842 RESID 62 (D): H 8.158 8.158 8.719 -0.561 RESID 63 (E): N 121.169 121.169 121.782 -0.613 RESID 63 (E): HA 4.020 4.020 4.141 -0.121 RESID 63 (E): C 174.370 174.370 178.012 -3.642 RESID 63 (E): CA 56.967 56.967 58.711 -1.744 RESID 63 (E): H 7.812 7.812 7.423 0.389 RESID 64 (Y): N 121.536 121.536 121.346 0.190 RESID 64 (Y): HA 4.010 4.010 4.195 -0.185 RESID 64 (Y): C 173.315 173.315 177.645 -4.330 RESID 64 (Y): CA 58.106 58.106 61.142 -3.036 RESID 64 (Y): CB 36.026 36.026 38.382 -2.356 RESID 64 (Y): H 7.380 7.380 8.350 -0.970 RESID 65 (Y): N 115.653 115.653 119.681 -4.028 RESID 65 (Y): HA 3.994 3.994 3.664 0.330 RESID 65 (Y): C 176.089 176.089 177.570 -1.481 RESID 65 (Y): CA 58.106 58.106 59.506 -1.400 RESID 65 (Y): CB 35.063 35.063 37.931 -2.868 RESID 65 (Y): H 8.125 8.125 8.630 -0.505 RESID 66 (H): N 117.920 117.920 119.529 -1.609 RESID 66 (H): HA 4.313 4.313 3.986 0.327 RESID 66 (H): C 174.370 174.370 177.140 -2.770 RESID 66 (H): CA 56.954 56.954 60.089 -3.135 RESID 66 (H): CB 26.053 26.053 30.428 -4.375 RESID 66 (H): H 8.284 8.284 7.788 0.496 RESID 67 (L): N 120.715 120.715 117.787 2.928 RESID 67 (L): HA 4.012 4.012 3.809 0.203 RESID 67 (L): C 178.004 178.004 178.784 -0.780 RESID 67 (L): CA 55.247 55.247 57.640 -2.393 RESID 67 (L): CB 39.051 39.051 40.874 -1.823 RESID 67 (L): H 9.048 9.048 8.508 0.540 RESID 68 (L): N 120.455 120.455 119.397 1.058 RESID 68 (L): HA 3.877 3.877 4.448 -0.571 RESID 68 (L): C 175.426 175.426 178.704 -3.278 RESID 68 (L): CA 55.107 55.107 57.382 -2.275 RESID 68 (L): CB 39.147 39.147 40.716 -1.569 RESID 68 (L): H 7.854 7.854 8.064 -0.210 RESID 69 (A): N 120.770 120.770 122.587 -1.817 RESID 69 (A): HA 3.897 3.897 3.935 -0.038 RESID 69 (A): C 177.341 177.341 179.756 -2.415 RESID 69 (A): CA 52.600 52.600 55.288 -2.688 RESID 69 (A): CB 15.404 15.404 17.734 -2.330 RESID 69 (A): H 8.151 8.151 8.454 -0.303 RESID 70 (E): N 117.527 117.527 118.209 -0.682 RESID 70 (E): HA 4.067 4.067 3.859 0.208 RESID 70 (E): C 177.931 177.931 179.256 -1.325 RESID 70 (E): CA 56.405 56.405 59.422 -3.017 RESID 70 (E): CB 27.008 27.008 29.322 -2.314 RESID 70 (E): H 8.299 8.299 7.977 0.322 RESID 71 (K): N 119.753 119.753 119.634 0.119 RESID 71 (K): HA 4.188 4.188 4.184 0.004 RESID 71 (K): C 174.960 174.960 179.046 -4.086 RESID 71 (K): CA 55.184 55.184 58.875 -3.691 RESID 71 (K): CB 28.987 28.987 31.866 -2.879 RESID 71 (K): H 7.921 7.921 7.813 0.108 RESID 72 (I): N 118.881 118.881 122.225 -3.344 RESID 72 (I): HA 3.511 3.511 3.823 -0.312 RESID 72 (I): C 174.518 174.518 176.727 -2.209 RESID 72 (I): CA 63.283 63.283 64.462 -1.179 RESID 72 (I): CB 35.069 35.069 38.316 -3.247 RESID 72 (I): H 8.239 8.239 8.350 -0.111 RESID 73 (Y): N 118.976 118.976 120.845 -1.869 RESID 73 (Y): HA 4.308 4.308 3.903 0.405 RESID 73 (Y): C 175.672 175.672 176.938 -1.266 RESID 73 (Y): CA 58.207 58.207 62.065 -3.858 RESID 73 (Y): CB 35.287 35.287 38.191 -2.904 RESID 73 (Y): H 7.954 7.954 8.544 -0.590 RESID 74 (K): N 118.853 118.853 117.902 0.951 RESID 74 (K): HA 3.889 3.889 3.827 0.062 RESID 74 (K): C 176.826 176.826 178.721 -1.895 RESID 74 (K): CA 57.000 57.000 59.429 -2.429 RESID 74 (K): CB 29.969 29.969 32.132 -2.163 RESID 74 (K): H 8.227 8.227 8.158 0.069 RESID 75 (I): N 120.671 120.671 121.741 -1.070 RESID 75 (I): HA 3.795 3.795 3.687 0.108 RESID 75 (I): C 175.131 175.131 177.891 -2.760 RESID 75 (I): CA 62.428 62.428 63.733 -1.305 RESID 75 (I): CB 35.443 35.443 37.545 -2.102 RESID 75 (I): H 8.361 8.361 7.842 0.519 RESID 76 (Q): N 118.685 118.685 119.050 -0.365 RESID 76 (Q): HA 3.996 3.996 3.936 0.060 RESID 76 (Q): C 176.580 176.580 178.619 -2.039 RESID 76 (Q): CA 56.813 56.813 59.174 -2.361 RESID 76 (Q): CB 25.469 25.469 28.668 -3.199 RESID 76 (Q): H 8.369 8.369 8.215 0.154 RESID 77 (K): N 119.639 119.639 117.958 1.681 RESID 77 (K): HA 4.028 4.028 3.994 0.034 RESID 77 (K): C 176.359 176.359 178.522 -2.163 RESID 77 (K): CA 55.760 55.760 59.045 -3.285 RESID 77 (K): CB 29.093 29.093 31.801 -2.708 RESID 77 (K): H 8.205 8.205 7.933 0.272 RESID 78 (E): N 120.496 120.496 121.175 -0.679 RESID 78 (E): HA 4.090 4.090 4.019 0.071 RESID 78 (E): C 176.678 176.678 178.973 -2.295 RESID 78 (E): CA 56.173 56.173 59.605 -3.432 RESID 78 (E): CB 26.691 26.691 29.713 -3.022 RESID 78 (E): H 8.102 8.102 7.905 0.197 RESID 79 (L): N 119.773 119.773 117.152 2.621 RESID 79 (L): HA 4.104 4.104 4.131 -0.027 RESID 79 (L): C 176.850 176.850 179.032 -2.182 RESID 79 (L): CA 54.960 54.960 58.352 -3.392 RESID 79 (L): CB 38.857 38.857 41.133 -2.276 RESID 79 (L): H 8.258 8.258 7.928 0.330 RESID 80 (E): N 120.071 120.071 120.468 -0.397 RESID 80 (E): C 176.285 176.285 178.992 -2.707 RESID 80 (E): H 8.008 8.008 8.041 -0.033 RESID 81 (E): HA 4.107 4.107 4.041 0.066 RESID 81 (E): C 176.065 176.065 179.039 -2.974 RESID 81 (E): CA 56.373 56.373 59.175 -2.802 RESID 81 (E): CB 26.969 26.969 29.491 -2.522 RESID 82 (K): HA 4.174 4.174 4.076 0.098 RESID 82 (K): C 176.261 176.261 179.200 -2.939 RESID 82 (K): CA 55.453 55.453 58.461 -3.008 RESID 82 (K): CB 27.001 27.001 32.109 -5.108 RESID 83 (R): N 119.231 119.231 120.051 -0.820 RESID 83 (R): HA 4.180 4.180 4.204 -0.024 RESID 83 (R): C 175.033 175.033 178.370 -3.337 RESID 83 (R): CA 55.588 55.588 57.839 -2.251 RESID 83 (R): CB 27.996 27.996 30.023 -2.027 RESID 83 (R): H 7.992 7.992 7.907 0.085 RESID 84 (R): N 118.933 118.933 119.295 -0.362 RESID 84 (R): HA 4.263 4.263 4.176 0.087 RESID 84 (R): C 174.321 174.321 176.598 -2.277 RESID 84 (R): CA 54.578 54.578 57.792 -3.214 RESID 84 (R): CB 28.051 28.051 30.895 -2.844 RESID 84 (R): H 7.934 7.934 7.937 -0.003 RESID 85 (S): N 115.135 115.135 112.596 2.539 RESID 85 (S): HA 4.444 4.444 4.344 0.100 RESID 85 (S): C 171.547 171.547 174.750 -3.203 RESID 85 (S): CA 56.279 56.279 58.882 -2.603 RESID 85 (S): CB 60.910 60.910 62.536 -1.626 RESID 85 (S): H 7.992 7.992 7.794 0.198 RESID 86 (R): N 122.081 122.081 123.396 -1.315 RESID 86 (R): HA 4.430 4.430 4.235 0.195 RESID 86 (R): C 172.480 172.480 175.776 -3.296 RESID 86 (R): CA 53.280 53.280 57.132 -3.852 RESID 86 (R): CB 27.876 27.876 30.558 -2.682 RESID 86 (R): H 7.945 7.945 8.228 -0.283 N HA C CA CB H RESID 3 (R): -4.533 -0.167 -1.989 -1.351 -1.921 0.177 RESID 4 (K): -2.661 -0.273 -1.897 -3.592 -0.596 -0.469 RESID 5 (G): 0.372 ----- -1.624 -1.570 ----- -0.335 RESID 6 (W): -2.091 -0.149 -2.136 -1.722 -2.562 -0.061 RESID 7 (H): 1.202 -0.337 -3.034 -4.854 -1.385 -0.658 RESID 8 (E): -1.418 -0.010 -2.453 -1.492 -2.682 0.418 RESID 9 (H): -2.239 0.216 -2.555 -3.864 -2.579 -0.433 RESID 10 (V): -0.726 0.168 -3.363 -1.505 -2.291 0.307 RESID 11 (T): -7.331 0.223 -2.849 -4.516 -1.812 -0.931 RESID 12 (Q): -3.501 -0.056 -2.043 -4.001 -3.064 0.016 RESID 13 (D): -0.968 -0.002 -2.890 -2.899 -2.759 -0.300 RESID 14 (L): 2.141 0.168 -1.816 -2.363 -2.705 -0.120 RESID 15 (R): -0.620 -0.251 -2.951 -1.557 -1.629 -0.209 RESID 16 (S): -2.339 -0.153 -1.973 -2.494 -3.100 -0.180 RESID 17 (H): -1.235 0.194 -2.819 -3.675 -3.187 0.035 RESID 18 (L): 2.218 -0.210 -2.837 -1.949 -2.588 0.133 RESID 19 (V): -0.585 -0.131 -2.734 -2.722 -2.439 0.227 RESID 20 (H): -2.433 0.109 -2.813 -3.035 -3.447 -0.156 RESID 21 (K): -1.119 0.022 -2.395 -3.035 -3.049 0.074 RESID 22 (L): 0.760 0.019 -3.273 -2.375 -1.866 -0.411 RESID 23 (V): -1.452 -0.186 -3.425 -1.685 -1.907 0.121 RESID 24 (Q): -2.198 -0.037 -4.006 -3.443 -1.878 -0.196 RESID 25 (A): -1.969 -0.027 -4.350 -3.466 -2.412 -0.468 RESID 26 (I): -3.771 -0.009 -2.860 -2.942 -2.443 -0.440 RESID 27 (F): -1.444 -0.005 ----- -1.461 -3.157 -0.126 RESID 28 (P): ----- 0.218 -1.613 -1.457 -2.416 ----- RESID 29 (T): -4.942 0.309 ----- -4.281 -1.770 -0.206 RESID 30 (P): ----- -0.025 -2.171 -3.183 -3.542 ----- RESID 31 (D): 2.733 0.135 ----- -3.844 -3.775 0.485 RESID 32 (P): ----- -0.167 -2.457 -2.784 -2.755 ----- RESID 33 (A): 0.025 -0.072 -3.078 -3.079 -2.305 -0.761 RESID 34 (A): -0.322 -0.012 -3.013 -3.297 -2.812 0.052 RESID 35 (L): -1.009 -0.131 -1.939 -2.657 -1.185 -0.043 RESID 36 (K): 1.971 -0.205 -2.462 -1.396 -3.247 0.385 RESID 37 (D): -2.116 0.063 -3.215 -2.447 -3.902 0.382 RESID 38 (R): 0.757 0.199 -3.453 -3.789 -2.070 -0.051 RESID 39 (R): -1.212 0.200 -1.494 -3.192 -2.595 -0.076 RESID 40 (M): 0.507 0.421 -2.314 -4.490 -3.171 0.191 RESID 41 (E): 1.458 0.078 -2.165 -2.243 -1.995 0.154 RESID 42 (N): -1.148 0.053 -2.581 -2.862 -3.305 0.878 RESID 43 (L): 2.135 0.168 -3.299 -2.890 -3.034 -0.106 RESID 44 (V): 0.561 -0.318 -1.959 -1.100 -3.063 -0.333 RESID 45 (A): -2.883 0.078 -1.021 -2.651 -2.615 0.225 RESID 46 (Y): -0.323 0.326 -3.273 -3.344 -3.041 -0.212 RESID 47 (A): 0.904 0.082 -3.083 -3.066 -0.648 0.100 RESID 48 (K): -2.403 0.086 -1.601 -3.246 -2.488 0.261 RESID 49 (K): 3.718 0.125 -2.902 -3.102 -2.570 -0.307 RESID 50 (V): -2.199 0.208 -2.000 -3.914 -2.397 -0.078 RESID 51 (E): 0.029 -0.167 -3.258 -1.264 -3.353 0.030 RESID 52 (G): -0.047 ----- -2.189 -2.522 ----- -0.427 RESID 53 (D): -0.418 0.173 -1.325 -3.023 -3.608 0.281 RESID 54 (M): 3.987 0.107 -3.617 -2.903 -2.878 -0.086 RESID 55 (Y): -0.755 0.320 -3.188 -3.056 -2.361 0.628 RESID 56 (E): -3.524 0.213 -3.249 -3.984 -2.229 -0.681 RESID 57 (S): -2.332 -0.015 -1.972 -1.514 -1.472 0.094 RESID 58 (A): 0.531 -0.160 -0.611 -1.344 -3.889 0.446 RESID 59 (N): 2.652 0.374 -1.870 -2.188 -1.494 0.688 RESID 60 (S): -0.727 0.411 -4.585 -2.650 -3.348 0.395 RESID 61 (R): -0.352 -0.903 -2.980 -2.697 -2.121 -0.074 RESID 62 (D): -0.028 -0.224 -2.264 -2.862 -1.842 -0.561 RESID 63 (E): -0.613 -0.121 -3.642 -1.744 ----- 0.389 RESID 64 (Y): 0.190 -0.185 -4.330 -3.036 -2.356 -0.970 RESID 65 (Y): -4.028 0.330 -1.481 -1.400 -2.868 -0.505 RESID 66 (H): -1.609 0.327 -2.770 -3.135 -4.375 0.496 RESID 67 (L): 2.928 0.203 -0.780 -2.393 -1.823 0.540 RESID 68 (L): 1.058 -0.571 -3.278 -2.275 -1.569 -0.210 RESID 69 (A): -1.817 -0.038 -2.415 -2.688 -2.330 -0.303 RESID 70 (E): -0.682 0.208 -1.325 -3.017 -2.314 0.322 RESID 71 (K): 0.119 0.004 -4.086 -3.691 -2.879 0.108 RESID 72 (I): -3.344 -0.312 -2.209 -1.179 -3.247 -0.111 RESID 73 (Y): -1.869 0.405 -1.266 -3.858 -2.904 -0.590 RESID 74 (K): 0.951 0.062 -1.895 -2.429 -2.163 0.069 RESID 75 (I): -1.070 0.108 -2.760 -1.305 -2.102 0.519 RESID 76 (Q): -0.365 0.060 -2.039 -2.361 -3.199 0.154 RESID 77 (K): 1.681 0.034 -2.163 -3.285 -2.708 0.272 RESID 78 (E): -0.679 0.071 -2.295 -3.432 -3.022 0.197 RESID 79 (L): 2.621 -0.027 -2.182 -3.392 -2.276 0.330 RESID 80 (E): -0.397 ----- -2.707 ----- ----- -0.033 RESID 81 (E): ----- 0.066 -2.974 -2.802 -2.522 ----- RESID 82 (K): ----- 0.098 -2.939 -3.008 -5.108 ----- RESID 83 (R): -0.820 -0.024 -3.337 -2.251 -2.027 0.085 RESID 84 (R): -0.362 0.087 -2.277 -3.214 -2.844 -0.003 RESID 85 (S): 2.539 0.100 -3.203 -2.603 -1.626 0.198 RESID 86 (R): -1.315 0.195 -3.296 -3.852 -2.682 -0.283 DATA CS_STAT_INFO N RMS: 2.157 ppm Count: 80 Average Difference: 0.668 +/- 2.063 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 86 Average Difference: -0.031 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 2.697 ppm Count: 82 Average Difference: 2.576 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 2.895 ppm Count: 84 Average Difference: 2.758 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 2.671 ppm Count: 81 Average Difference: 2.560 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 80 Average Difference: 0.016 +/- 0.373 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 120.662 -1.078 RESID 2 (V): HA 4.209 4.209 4.255 -0.046 RESID 2 (V): C 173.265 173.265 176.053 -2.788 RESID 2 (V): CA 59.306 59.306 61.788 -2.482 RESID 2 (V): CB 30.293 30.293 32.518 -2.225 RESID 2 (V): H 8.548 8.548 8.456 0.092 RESID 3 (R): N 125.487 125.487 127.122 -1.635 RESID 3 (R): HA 4.426 4.426 4.255 0.171 RESID 3 (R): C 173.364 173.364 175.368 -2.004 RESID 3 (R): CA 53.333 53.333 55.259 -1.926 RESID 3 (R): CB 28.043 28.043 30.303 -2.260 RESID 3 (R): H 8.544 8.544 8.513 0.031 RESID 4 (K): N 122.802 122.802 126.308 -3.506 RESID 4 (K): HA 4.322 4.322 4.424 -0.102 RESID 4 (K): C 174.886 174.886 177.400 -2.514 RESID 4 (K): CA 51.775 51.775 55.397 -3.622 RESID 4 (K): CB 30.974 30.974 33.396 -2.422 RESID 4 (K): H 8.078 8.078 8.230 -0.152 RESID 5 (G): N 112.276 112.276 113.810 -1.534 RESID 5 (G): C 173.904 173.904 175.700 -1.796 RESID 5 (G): CA 44.723 44.723 47.024 -2.301 RESID 5 (G): H 8.757 8.757 9.064 -0.307 RESID 6 (W): N 118.654 118.654 121.163 -2.509 RESID 6 (W): HA 4.554 4.554 4.586 -0.032 RESID 6 (W): C 175.181 175.181 177.532 -2.351 RESID 6 (W): CA 55.224 55.224 56.506 -1.282 RESID 6 (W): CB 25.139 25.139 27.722 -2.583 RESID 6 (W): H 7.960 7.960 7.826 0.134 RESID 7 (H): N 119.803 119.803 119.545 0.258 RESID 7 (H): HA 3.553 3.553 4.071 -0.518 RESID 7 (H): C 174.217 174.217 177.391 -3.174 RESID 7 (H): CA 53.862 53.862 59.262 -5.400 RESID 7 (H): CB 27.385 27.385 28.853 -1.468 RESID 7 (H): H 6.987 6.987 8.188 -1.201 RESID 8 (E): N 116.366 116.366 117.549 -1.183 RESID 8 (E): HA 4.012 4.012 4.027 -0.015 RESID 8 (E): C 174.029 174.029 176.744 -2.715 RESID 8 (E): CA 55.341 55.341 57.216 -1.875 RESID 8 (E): CB 26.724 26.724 29.489 -2.765 RESID 8 (E): H 7.632 7.632 7.212 0.420 RESID 9 (H): N 113.514 113.514 115.066 -1.552 RESID 9 (H): HA 4.914 4.914 4.804 0.110 RESID 9 (H): C 171.776 171.776 174.016 -2.240 RESID 9 (H): CA 52.450 52.450 55.993 -3.543 RESID 9 (H): CB 28.127 28.127 31.280 -3.154 RESID 9 (H): H 7.566 7.566 8.060 -0.494 RESID 10 (V): N 120.591 120.591 121.686 -1.095 RESID 10 (V): HA 4.578 4.578 4.492 0.086 RESID 10 (V): C 171.768 171.768 174.692 -2.924 RESID 10 (V): CA 59.230 59.230 60.529 -1.298 RESID 10 (V): CB 30.654 30.654 33.332 -2.678 RESID 10 (V): H 7.546 7.546 7.346 0.200 RESID 11 (T): N 115.204 115.204 123.050 -7.846 RESID 11 (T): HA 4.624 4.624 4.500 0.124 RESID 11 (T): C 172.750 172.750 175.393 -2.643 RESID 11 (T): CA 57.381 57.381 61.998 -4.617 RESID 11 (T): CB 68.391 68.391 70.238 -1.847 RESID 11 (T): H 7.565 7.565 8.520 -0.955 RESID 12 (Q): N 120.246 120.246 124.378 -4.132 RESID 12 (Q): HA 3.865 3.865 3.977 -0.112 RESID 12 (Q): C 175.328 175.328 177.489 -2.161 RESID 12 (Q): CA 56.052 56.052 60.450 -4.398 RESID 12 (Q): CB 25.333 25.333 28.495 -3.162 RESID 12 (Q): H 8.935 8.935 8.997 -0.062 RESID 13 (D): N 117.843 117.843 118.688 -0.845 RESID 13 (D): HA 4.379 4.379 4.461 -0.082 RESID 13 (D): C 175.696 175.696 178.407 -2.711 RESID 13 (D): CA 54.399 54.399 57.389 -2.990 RESID 13 (D): CB 37.521 37.521 40.123 -2.602 RESID 13 (D): H 8.422 8.422 8.869 -0.447 RESID 14 (L): N 122.835 122.835 121.116 1.719 RESID 14 (L): HA 4.315 4.315 4.259 0.056 RESID 14 (L): C 176.384 176.384 177.799 -1.415 RESID 14 (L): CA 55.413 55.413 58.049 -2.636 RESID 14 (L): CB 38.916 38.916 41.769 -2.853 RESID 14 (L): H 7.653 7.653 7.443 0.210 RESID 15 (R): N 118.184 118.184 119.003 -0.819 RESID 15 (R): HA 4.089 4.089 4.328 -0.239 RESID 15 (R): C 176.261 176.261 179.057 -2.796 RESID 15 (R): CA 57.573 57.573 59.209 -1.635 RESID 15 (R): CB 27.720 27.720 29.533 -1.813 RESID 15 (R): H 7.844 7.844 8.584 -0.740 RESID 16 (S): N 112.715 112.715 115.054 -2.339 RESID 16 (S): HA 4.140 4.140 4.330 -0.190 RESID 16 (S): C 174.640 174.640 176.215 -1.575 RESID 16 (S): CA 58.907 58.907 61.331 -2.424 RESID 16 (S): CB 60.023 60.023 63.063 -3.040 RESID 16 (S): H 8.439 8.439 8.748 -0.309 RESID 17 (H): N 121.920 121.920 123.684 -1.764 RESID 17 (H): HA 4.536 4.536 4.371 0.165 RESID 17 (H): C 174.763 174.763 177.612 -2.849 RESID 17 (H): CA 56.575 56.575 60.216 -3.641 RESID 17 (H): CB 26.721 26.721 29.709 -2.988 RESID 17 (H): H 8.054 8.054 7.931 0.123 RESID 18 (L): N 121.436 121.436 119.793 1.643 RESID 18 (L): HA 4.033 4.033 3.962 0.071 RESID 18 (L): C 176.457 176.457 179.096 -2.639 RESID 18 (L): CA 55.367 55.367 57.995 -2.627 RESID 18 (L): CB 37.763 37.763 41.014 -3.251 RESID 18 (L): H 8.293 8.293 8.100 0.193 RESID 19 (V): N 119.696 119.696 119.938 -0.242 RESID 19 (V): HA 3.472 3.472 3.547 -0.075 RESID 19 (V): C 175.131 175.131 177.511 -2.380 RESID 19 (V): CA 64.947 64.947 67.586 -2.639 RESID 19 (V): CB 28.784 28.784 31.237 -2.453 RESID 19 (V): H 8.353 8.353 8.331 0.022 RESID 20 (H): N 116.899 116.899 119.924 -3.025 RESID 20 (H): HA 4.276 4.276 4.048 0.228 RESID 20 (H): C 174.567 174.567 177.483 -2.916 RESID 20 (H): CA 56.968 56.968 60.356 -3.388 RESID 20 (H): CB 26.581 26.581 29.844 -3.263 RESID 20 (H): H 7.902 7.902 8.438 -0.536 RESID 21 (K): N 119.225 119.225 118.987 0.238 RESID 21 (K): HA 3.989 3.989 3.823 0.166 RESID 21 (K): C 176.580 176.580 179.056 -2.476 RESID 21 (K): CA 55.995 55.995 59.207 -3.212 RESID 21 (K): CB 29.017 29.017 32.340 -3.323 RESID 21 (K): H 8.118 8.118 8.020 0.098 RESID 22 (L): N 121.345 121.345 120.546 0.799 RESID 22 (L): HA 3.993 3.993 3.966 0.027 RESID 22 (L): C 175.377 175.377 178.772 -3.395 RESID 22 (L): CA 55.995 55.995 58.136 -2.141 RESID 22 (L): CB 39.665 39.665 41.651 -1.986 RESID 22 (L): H 8.089 8.089 8.086 0.003 RESID 23 (V): N 117.934 117.934 119.722 -1.788 RESID 23 (V): HA 3.472 3.472 3.605 -0.133 RESID 23 (V): C 174.960 174.960 178.118 -3.158 RESID 23 (V): CA 64.795 64.795 67.624 -2.829 RESID 23 (V): CB 28.782 28.782 31.639 -2.857 RESID 23 (V): H 8.064 8.064 8.429 -0.365 RESID 24 (Q): N 116.195 116.195 117.459 -1.264 RESID 24 (Q): HA 4.006 4.006 4.398 -0.392 RESID 24 (Q): C 174.419 174.419 178.097 -3.678 RESID 24 (Q): CA 55.338 55.338 58.032 -2.694 RESID 24 (Q): CB 26.172 26.172 28.629 -2.457 RESID 24 (Q): H 8.031 8.031 7.733 0.298 RESID 25 (A): N 119.206 119.206 122.988 -3.782 RESID 25 (A): HA 4.168 4.168 4.196 -0.028 RESID 25 (A): C 175.549 175.549 179.484 -3.935 RESID 25 (A): CA 51.133 51.133 54.768 -3.635 RESID 25 (A): CB 16.264 16.264 18.444 -2.180 RESID 25 (A): H 7.604 7.604 7.814 -0.210 RESID 26 (I): N 114.074 114.074 117.591 -3.517 RESID 26 (I): HA 3.920 3.920 3.903 0.017 RESID 26 (I): C 172.529 172.529 175.370 -2.841 RESID 26 (I): CA 60.102 60.102 63.202 -3.099 RESID 26 (I): CB 36.440 36.440 38.815 -2.375 RESID 26 (I): H 7.542 7.542 8.054 -0.512 RESID 27 (F): N 120.068 120.068 121.127 -1.059 RESID 27 (F): HA 4.934 4.934 4.973 -0.039 RESID 27 (F): CA 52.372 52.372 53.835 -1.463 RESID 27 (F): CB 37.499 37.499 40.283 -2.784 RESID 27 (F): H 8.164 8.164 8.267 -0.103 RESID 28 (P): HA 4.544 4.544 4.432 0.112 RESID 28 (P): C 174.518 174.518 176.874 -2.356 RESID 28 (P): CA 61.110 61.110 62.945 -1.835 RESID 28 (P): CB 29.111 29.111 30.362 -1.251 RESID 29 (T): N 114.499 114.499 119.912 -5.413 RESID 29 (T): HA 4.608 4.608 3.754 0.854 RESID 29 (T): CA 55.840 55.840 59.376 -3.536 RESID 29 (T): CB 67.211 67.211 69.626 -2.416 RESID 29 (T): H 7.930 7.930 7.871 0.059 RESID 30 (P): HA 4.364 4.364 4.405 -0.041 RESID 30 (P): C 173.437 173.437 175.932 -2.495 RESID 30 (P): CA 60.692 60.692 63.639 -2.947 RESID 30 (P): CB 29.114 29.114 32.230 -3.116 RESID 31 (D): N 120.184 120.184 118.101 2.083 RESID 31 (D): HA 4.949 4.949 4.928 0.021 RESID 31 (D): CA 48.694 48.694 51.909 -3.215 RESID 31 (D): CB 39.143 39.143 43.848 -4.705 RESID 31 (D): H 7.961 7.961 7.576 0.385 RESID 32 (P): HA 4.272 4.272 4.355 -0.083 RESID 32 (P): C 175.328 175.328 177.348 -2.020 RESID 32 (P): CA 61.901 61.901 64.799 -2.898 RESID 32 (P): CB 29.248 29.248 32.023 -2.775 RESID 33 (A): N 120.566 120.566 119.981 0.585 RESID 33 (A): HA 4.210 4.210 4.333 -0.123 RESID 33 (A): C 176.187 176.187 179.240 -3.053 RESID 33 (A): CA 50.893 50.893 53.722 -2.829 RESID 33 (A): CB 15.658 15.658 18.049 -2.392 RESID 33 (A): H 8.274 8.274 8.902 -0.628 RESID 34 (A): N 120.927 120.927 121.318 -0.391 RESID 34 (A): HA 4.304 4.304 4.334 -0.030 RESID 34 (A): C 175.598 175.598 178.791 -3.193 RESID 34 (A): CA 50.483 50.483 54.085 -3.602 RESID 34 (A): CB 16.254 16.254 18.820 -2.566 RESID 34 (A): H 7.789 7.789 7.871 -0.082 RESID 35 (L): N 117.437 117.437 117.948 -0.511 RESID 35 (L): HA 4.208 4.208 4.302 -0.094 RESID 35 (L): C 174.935 174.935 176.886 -1.951 RESID 35 (L): CA 53.227 53.227 55.677 -2.450 RESID 35 (L): CB 40.532 40.532 41.855 -1.323 RESID 35 (L): H 7.631 7.631 7.452 0.179 RESID 36 (K): N 118.675 118.675 116.533 2.142 RESID 36 (K): HA 4.323 4.323 4.506 -0.183 RESID 36 (K): C 173.609 173.609 175.804 -2.195 RESID 36 (K): CA 53.576 53.576 55.285 -1.709 RESID 36 (K): CB 29.871 29.871 32.707 -2.836 RESID 36 (K): H 7.809 7.809 7.500 0.309 RESID 37 (D): N 119.985 119.985 121.793 -1.808 RESID 37 (D): HA 4.609 4.609 4.731 -0.122 RESID 37 (D): C 174.198 174.198 176.384 -2.186 RESID 37 (D): CA 51.455 51.455 52.351 -0.896 RESID 37 (D): CB 39.301 39.301 43.097 -3.796 RESID 37 (D): H 7.844 7.844 7.698 0.146 RESID 38 (R): N 122.013 122.013 120.633 1.380 RESID 38 (R): HA 4.254 4.254 4.064 0.190 RESID 38 (R): C 174.665 174.665 178.074 -3.409 RESID 38 (R): CA 54.613 54.613 58.320 -3.707 RESID 38 (R): CB 27.679 27.679 29.792 -2.113 RESID 38 (R): H 8.467 8.467 8.514 -0.047 RESID 39 (R): N 119.444 119.444 120.051 -0.607 RESID 39 (R): HA 4.205 4.205 4.025 0.180 RESID 39 (R): C 175.721 175.721 177.680 -1.959 RESID 39 (R): CA 55.600 55.600 58.679 -3.079 RESID 39 (R): CB 26.961 26.961 30.019 -3.058 RESID 39 (R): H 8.532 8.532 8.629 -0.097 RESID 40 (M): N 118.425 118.425 119.494 -1.069 RESID 40 (M): HA 4.450 4.450 4.035 0.415 RESID 40 (M): C 175.008 175.008 177.034 -2.026 RESID 40 (M): CA 53.438 53.438 58.064 -4.626 RESID 40 (M): CB 28.651 28.651 32.061 -3.410 RESID 40 (M): H 8.196 8.196 7.566 0.630 RESID 41 (E): N 119.303 119.303 118.149 1.154 RESID 41 (E): HA 4.011 4.011 3.941 0.070 RESID 41 (E): C 176.580 176.580 178.930 -2.350 RESID 41 (E): CA 57.107 57.107 58.959 -1.852 RESID 41 (E): CB 26.533 26.533 28.600 -2.067 RESID 41 (E): H 8.244 8.244 8.061 0.183 RESID 42 (N): N 117.737 117.737 119.340 -1.603 RESID 42 (N): HA 4.603 4.603 4.532 0.071 RESID 42 (N): C 174.812 174.812 177.537 -2.725 RESID 42 (N): CA 52.865 52.865 55.929 -3.064 RESID 42 (N): CB 35.088 35.088 38.645 -3.557 RESID 42 (N): H 8.258 8.258 7.415 0.843 RESID 43 (L): N 122.870 122.870 120.888 1.982 RESID 43 (L): HA 4.233 4.233 4.061 0.172 RESID 43 (L): C 175.745 175.745 178.836 -3.091 RESID 43 (L): CA 55.147 55.147 58.118 -2.971 RESID 43 (L): CB 38.933 38.933 41.954 -3.021 RESID 43 (L): H 7.905 7.905 8.191 -0.286 RESID 44 (V): N 119.731 119.731 118.750 0.981 RESID 44 (V): HA 3.521 3.521 3.727 -0.206 RESID 44 (V): C 174.837 174.837 177.083 -2.246 RESID 44 (V): CA 64.133 64.133 65.423 -1.290 RESID 44 (V): CB 28.830 28.830 31.769 -2.939 RESID 44 (V): H 8.367 8.367 8.717 -0.350 RESID 45 (A): N 120.681 120.681 123.623 -2.942 RESID 45 (A): HA 4.085 4.085 4.006 0.079 RESID 45 (A): C 178.176 178.176 179.127 -0.951 RESID 45 (A): CA 52.667 52.667 55.313 -2.647 RESID 45 (A): CB 15.185 15.185 17.731 -2.546 RESID 45 (A): H 7.887 7.887 7.683 0.204 RESID 46 (Y): N 120.087 120.087 120.333 -0.246 RESID 46 (Y): HA 4.325 4.325 4.015 0.310 RESID 46 (Y): C 173.977 173.977 177.289 -3.312 RESID 46 (Y): CA 58.207 58.207 61.474 -3.267 RESID 46 (Y): CB 35.345 35.345 38.400 -3.055 RESID 46 (Y): H 7.948 7.948 8.148 -0.200 RESID 47 (A): N 122.205 122.205 121.617 0.588 RESID 47 (A): HA 3.768 3.768 3.729 0.039 RESID 47 (A): C 176.261 176.261 179.244 -2.983 RESID 47 (A): CA 52.425 52.425 55.448 -3.023 RESID 47 (A): CB 17.550 17.550 18.208 -0.658 RESID 47 (A): H 8.554 8.554 8.545 0.009 RESID 48 (K): N 116.038 116.038 118.732 -2.694 RESID 48 (K): HA 4.057 4.057 3.981 0.076 RESID 48 (K): C 177.390 177.390 179.038 -1.648 RESID 48 (K): CA 56.600 56.600 59.754 -3.154 RESID 48 (K): CB 30.002 30.002 32.495 -2.493 RESID 48 (K): H 8.688 8.688 8.432 0.256 RESID 49 (K): N 123.286 123.286 119.330 3.956 RESID 49 (K): HA 4.109 4.109 3.984 0.125 RESID 49 (K): C 176.040 176.040 178.905 -2.865 RESID 49 (K): CA 56.413 56.413 59.540 -3.127 RESID 49 (K): CB 29.309 29.309 31.874 -2.565 RESID 49 (K): H 7.787 7.787 8.155 -0.368 RESID 50 (V): N 119.334 119.334 121.354 -2.020 RESID 50 (V): HA 3.763 3.763 3.588 0.175 RESID 50 (V): C 175.770 175.770 177.775 -2.005 RESID 50 (V): CA 63.103 63.103 66.977 -3.874 RESID 50 (V): CB 28.798 28.798 31.239 -2.441 RESID 50 (V): H 8.138 8.138 7.945 0.193 RESID 51 (E): N 120.288 120.288 120.353 -0.065 RESID 51 (E): HA 3.912 3.912 4.071 -0.159 RESID 51 (E): C 175.942 175.942 179.169 -3.227 RESID 51 (E): CA 58.680 58.680 59.932 -1.252 RESID 51 (E): CB 26.016 26.016 29.463 -3.447 RESID 51 (E): H 8.525 8.525 8.634 -0.109 RESID 52 (G): N 106.799 106.799 107.280 -0.481 RESID 52 (G): C 173.904 173.904 176.029 -2.125 RESID 52 (G): CA 44.610 44.610 47.203 -2.593 RESID 52 (G): H 8.136 8.136 8.627 -0.491 RESID 53 (D): N 122.458 122.458 123.111 -0.653 RESID 53 (D): HA 4.610 4.610 4.401 0.209 RESID 53 (D): C 177.292 177.292 178.682 -1.390 RESID 53 (D): CA 54.276 54.276 57.182 -2.906 RESID 53 (D): CB 37.403 37.403 41.016 -3.613 RESID 53 (D): H 8.216 8.216 7.921 0.295 RESID 54 (M): N 120.917 120.917 117.054 3.863 RESID 54 (M): HA 4.448 4.448 4.291 0.157 RESID 54 (M): C 174.984 174.984 178.498 -3.514 RESID 54 (M): CA 55.931 55.931 58.977 -3.046 RESID 54 (M): CB 29.526 29.526 32.183 -2.657 RESID 54 (M): H 8.160 8.160 8.083 0.077 RESID 55 (Y): N 121.289 121.289 122.292 -1.003 RESID 55 (Y): HA 4.372 4.372 3.798 0.574 RESID 55 (Y): C 175.205 175.205 177.623 -2.418 RESID 55 (Y): CA 59.261 59.261 62.160 -2.898 RESID 55 (Y): CB 36.197 36.197 38.476 -2.279 RESID 55 (Y): H 9.332 9.332 8.584 0.748 RESID 56 (E): N 114.558 114.558 116.647 -2.089 RESID 56 (E): HA 4.303 4.303 4.122 0.181 RESID 56 (E): C 175.500 175.500 178.739 -3.239 RESID 56 (E): CA 55.307 55.307 58.494 -3.187 RESID 56 (E): CB 27.416 27.416 29.832 -2.416 RESID 56 (E): H 8.026 8.026 8.448 -0.422 RESID 57 (S): N 112.751 112.751 115.842 -3.091 RESID 57 (S): HA 4.438 4.438 4.342 0.096 RESID 57 (S): C 172.701 172.701 174.623 -1.922 RESID 57 (S): CA 57.594 57.594 59.703 -2.109 RESID 57 (S): CB 61.623 61.623 63.556 -1.933 RESID 57 (S): H 8.012 8.012 7.857 0.155 RESID 58 (A): N 123.837 123.837 122.803 1.034 RESID 58 (A): HA 4.245 4.245 4.393 -0.148 RESID 58 (A): C 175.377 175.377 176.662 -1.285 RESID 58 (A): CA 50.053 50.053 51.788 -1.735 RESID 58 (A): CB 16.741 16.741 20.361 -3.620 RESID 58 (A): H 8.210 8.210 7.976 0.234 RESID 59 (N): N 117.387 117.387 115.698 1.689 RESID 59 (N): HA 5.111 5.111 5.059 0.052 RESID 59 (N): C 171.375 171.375 173.405 -2.030 RESID 59 (N): CA 50.683 50.683 52.344 -1.661 RESID 59 (N): CB 37.456 37.456 40.635 -3.179 RESID 59 (N): H 9.204 9.204 9.477 -0.273 RESID 60 (S): N 111.454 111.454 112.722 -1.268 RESID 60 (S): HA 3.777 3.777 3.592 0.185 RESID 60 (S): C 169.239 169.239 173.851 -4.612 RESID 60 (S): CA 53.783 53.783 56.418 -2.635 RESID 60 (S): CB 62.290 62.290 65.916 -3.626 RESID 60 (S): H 6.938 6.938 6.818 0.120 RESID 61 (R): N 121.891 121.891 124.512 -2.621 RESID 61 (R): HA 3.264 3.264 4.092 -0.828 RESID 61 (R): C 174.346 174.346 177.043 -2.697 RESID 61 (R): CA 56.196 56.196 58.974 -2.778 RESID 61 (R): CB 27.429 27.429 29.646 -2.217 RESID 61 (R): H 8.712 8.712 8.567 0.145 RESID 62 (D): N 116.930 116.930 118.569 -1.639 RESID 62 (D): HA 4.382 4.382 4.069 0.313 RESID 62 (D): C 176.040 176.040 178.097 -2.057 RESID 62 (D): CA 54.560 54.560 56.949 -2.389 RESID 62 (D): CB 37.727 37.727 39.375 -1.648 RESID 62 (D): H 8.158 8.158 8.568 -0.410 RESID 63 (E): N 121.169 121.169 121.298 -0.129 RESID 63 (E): HA 4.020 4.020 4.055 -0.035 RESID 63 (E): C 174.370 174.370 178.503 -4.133 RESID 63 (E): CA 56.967 56.967 59.387 -2.420 RESID 63 (E): H 7.812 7.812 8.142 -0.330 RESID 64 (Y): N 121.536 121.536 120.165 1.371 RESID 64 (Y): HA 4.010 4.010 4.121 -0.111 RESID 64 (Y): C 173.315 173.315 177.565 -4.250 RESID 64 (Y): CA 58.106 58.106 60.958 -2.852 RESID 64 (Y): CB 36.026 36.026 38.239 -2.213 RESID 64 (Y): H 7.380 7.380 8.242 -0.862 RESID 65 (Y): N 115.653 115.653 120.265 -4.612 RESID 65 (Y): HA 3.994 3.994 3.531 0.463 RESID 65 (Y): C 176.089 176.089 177.533 -1.444 RESID 65 (Y): CA 58.106 58.106 61.199 -3.093 RESID 65 (Y): CB 35.063 35.063 37.707 -2.644 RESID 65 (Y): H 8.125 8.125 8.503 -0.378 RESID 66 (H): N 117.920 117.920 117.707 0.213 RESID 66 (H): HA 4.313 4.313 4.331 -0.018 RESID 66 (H): C 174.370 174.370 177.634 -3.264 RESID 66 (H): CA 56.954 56.954 59.759 -2.805 RESID 66 (H): CB 26.053 26.053 30.262 -4.209 RESID 66 (H): H 8.284 8.284 7.921 0.363 RESID 67 (L): N 120.715 120.715 119.338 1.377 RESID 67 (L): HA 4.012 4.012 4.183 -0.171 RESID 67 (L): C 178.004 178.004 178.468 -0.464 RESID 67 (L): CA 55.247 55.247 58.101 -2.854 RESID 67 (L): CB 39.051 39.051 41.221 -2.170 RESID 67 (L): H 9.048 9.048 8.500 0.548 RESID 68 (L): N 120.455 120.455 119.131 1.324 RESID 68 (L): HA 3.877 3.877 4.455 -0.578 RESID 68 (L): C 175.426 175.426 178.604 -3.178 RESID 68 (L): CA 55.107 55.107 57.271 -2.164 RESID 68 (L): CB 39.147 39.147 40.631 -1.484 RESID 68 (L): H 7.854 7.854 8.154 -0.300 RESID 69 (A): N 120.770 120.770 122.224 -1.454 RESID 69 (A): HA 3.897 3.897 3.921 -0.024 RESID 69 (A): C 177.341 177.341 179.718 -2.377 RESID 69 (A): CA 52.600 52.600 55.237 -2.638 RESID 69 (A): CB 15.404 15.404 18.169 -2.765 RESID 69 (A): H 8.151 8.151 8.522 -0.371 RESID 70 (E): N 117.527 117.527 118.438 -0.911 RESID 70 (E): HA 4.067 4.067 4.069 -0.002 RESID 70 (E): C 177.931 177.931 179.197 -1.266 RESID 70 (E): CA 56.405 56.405 59.261 -2.856 RESID 70 (E): CB 27.008 27.008 29.507 -2.499 RESID 70 (E): H 8.299 8.299 8.188 0.111 RESID 71 (K): N 119.753 119.753 120.193 -0.440 RESID 71 (K): HA 4.188 4.188 4.209 -0.021 RESID 71 (K): C 174.960 174.960 179.059 -4.099 RESID 71 (K): CA 55.184 55.184 58.848 -3.664 RESID 71 (K): CB 28.987 28.987 31.855 -2.868 RESID 71 (K): H 7.921 7.921 7.965 -0.044 RESID 72 (I): N 118.881 118.881 121.757 -2.876 RESID 72 (I): HA 3.511 3.511 3.767 -0.256 RESID 72 (I): C 174.518 174.518 176.536 -2.018 RESID 72 (I): CA 63.283 63.283 64.540 -1.257 RESID 72 (I): CB 35.069 35.069 38.242 -3.173 RESID 72 (I): H 8.239 8.239 8.396 -0.157 RESID 73 (Y): N 118.976 118.976 120.499 -1.523 RESID 73 (Y): HA 4.308 4.308 3.921 0.387 RESID 73 (Y): C 175.672 175.672 177.059 -1.387 RESID 73 (Y): CA 58.207 58.207 62.223 -4.016 RESID 73 (Y): CB 35.287 35.287 38.423 -3.136 RESID 73 (Y): H 7.954 7.954 8.082 -0.128 RESID 74 (K): N 118.853 118.853 118.058 0.795 RESID 74 (K): HA 3.889 3.889 3.865 0.024 RESID 74 (K): C 176.826 176.826 178.780 -1.954 RESID 74 (K): CA 57.000 57.000 59.495 -2.495 RESID 74 (K): CB 29.969 29.969 32.033 -2.064 RESID 74 (K): H 8.227 8.227 8.289 -0.062 RESID 75 (I): N 120.671 120.671 121.599 -0.928 RESID 75 (I): HA 3.795 3.795 3.692 0.103 RESID 75 (I): C 175.131 175.131 177.991 -2.860 RESID 75 (I): CA 62.428 62.428 63.919 -1.491 RESID 75 (I): CB 35.443 35.443 37.553 -2.110 RESID 75 (I): H 8.361 8.361 7.941 0.420 RESID 76 (Q): N 118.685 118.685 119.136 -0.451 RESID 76 (Q): HA 3.996 3.996 3.945 0.051 RESID 76 (Q): C 176.580 176.580 178.520 -1.940 RESID 76 (Q): CA 56.813 56.813 59.283 -2.470 RESID 76 (Q): CB 25.469 25.469 28.697 -3.228 RESID 76 (Q): H 8.369 8.369 8.057 0.312 RESID 77 (K): N 119.639 119.639 118.116 1.523 RESID 77 (K): HA 4.028 4.028 3.973 0.055 RESID 77 (K): C 176.359 176.359 178.606 -2.247 RESID 77 (K): CA 55.760 55.760 59.063 -3.303 RESID 77 (K): CB 29.093 29.093 31.831 -2.738 RESID 77 (K): H 8.205 8.205 7.832 0.373 RESID 78 (E): N 120.496 120.496 121.234 -0.738 RESID 78 (E): HA 4.090 4.090 4.013 0.077 RESID 78 (E): C 176.678 176.678 178.794 -2.116 RESID 78 (E): CA 56.173 56.173 59.626 -3.453 RESID 78 (E): CB 26.691 26.691 29.775 -3.084 RESID 78 (E): H 8.102 8.102 8.046 0.056 RESID 79 (L): N 119.773 119.773 117.899 1.874 RESID 79 (L): HA 4.104 4.104 4.039 0.065 RESID 79 (L): C 176.850 176.850 179.022 -2.172 RESID 79 (L): CA 54.960 54.960 58.456 -3.496 RESID 79 (L): CB 38.857 38.857 41.043 -2.186 RESID 79 (L): H 8.258 8.258 8.105 0.153 RESID 80 (E): N 120.071 120.071 120.288 -0.217 RESID 80 (E): C 176.285 176.285 178.830 -2.545 RESID 80 (E): H 8.008 8.008 8.071 -0.063 RESID 81 (E): HA 4.107 4.107 4.076 0.031 RESID 81 (E): C 176.065 176.065 179.139 -3.074 RESID 81 (E): CA 56.373 56.373 59.186 -2.813 RESID 81 (E): CB 26.969 26.969 29.524 -2.555 RESID 82 (K): HA 4.174 4.174 4.378 -0.204 RESID 82 (K): C 176.261 176.261 178.775 -2.514 RESID 82 (K): CA 55.453 55.453 58.320 -2.867 RESID 82 (K): CB 27.001 27.001 32.041 -5.040 RESID 83 (R): N 119.231 119.231 121.541 -2.310 RESID 83 (R): HA 4.180 4.180 4.100 0.080 RESID 83 (R): C 175.033 175.033 178.439 -3.406 RESID 83 (R): CA 55.588 55.588 58.419 -2.831 RESID 83 (R): CB 27.996 27.996 29.659 -1.663 RESID 83 (R): H 7.992 7.992 8.171 -0.179 RESID 84 (R): N 118.933 118.933 119.329 -0.396 RESID 84 (R): HA 4.263 4.263 4.228 0.035 RESID 84 (R): C 174.321 174.321 176.522 -2.201 RESID 84 (R): CA 54.578 54.578 57.233 -2.655 RESID 84 (R): CB 28.051 28.051 30.659 -2.608 RESID 84 (R): H 7.934 7.934 8.196 -0.262 RESID 85 (S): N 115.135 115.135 112.106 3.029 RESID 85 (S): HA 4.444 4.444 4.317 0.127 RESID 85 (S): C 171.547 171.547 173.820 -2.273 RESID 85 (S): CA 56.279 56.279 59.290 -3.011 RESID 85 (S): CB 60.910 60.910 61.662 -0.752 RESID 85 (S): H 7.992 7.992 8.188 -0.196 RESID 86 (R): N 122.081 122.081 119.266 2.815 RESID 86 (R): HA 4.430 4.430 4.535 -0.105 RESID 86 (R): C 172.480 172.480 175.309 -2.829 RESID 86 (R): CA 53.280 53.280 56.194 -2.914 RESID 86 (R): CB 27.876 27.876 31.727 -3.851 RESID 86 (R): H 7.945 7.945 8.411 -0.466 N HA C CA CB H RESID 3 (R): -1.635 0.171 -2.004 -1.926 -2.260 0.031 RESID 4 (K): -3.506 -0.102 -2.514 -3.622 -2.422 -0.152 RESID 5 (G): -1.534 ----- -1.796 -2.301 ----- -0.307 RESID 6 (W): -2.509 -0.032 -2.351 -1.282 -2.583 0.134 RESID 7 (H): 0.258 -0.518 -3.174 -5.400 -1.468 -1.201 RESID 8 (E): -1.183 -0.015 -2.715 -1.875 -2.765 0.420 RESID 9 (H): -1.552 0.110 -2.240 -3.543 -3.154 -0.494 RESID 10 (V): -1.095 0.086 -2.924 -1.298 -2.678 0.200 RESID 11 (T): -7.846 0.124 -2.643 -4.617 -1.847 -0.955 RESID 12 (Q): -4.132 -0.112 -2.161 -4.398 -3.162 -0.062 RESID 13 (D): -0.845 -0.082 -2.711 -2.990 -2.602 -0.447 RESID 14 (L): 1.719 0.056 -1.415 -2.636 -2.853 0.210 RESID 15 (R): -0.819 -0.239 -2.796 -1.635 -1.813 -0.740 RESID 16 (S): -2.339 -0.190 -1.575 -2.424 -3.040 -0.309 RESID 17 (H): -1.764 0.165 -2.849 -3.641 -2.988 0.123 RESID 18 (L): 1.643 0.071 -2.639 -2.627 -3.251 0.193 RESID 19 (V): -0.242 -0.075 -2.380 -2.639 -2.453 0.022 RESID 20 (H): -3.025 0.228 -2.916 -3.388 -3.263 -0.536 RESID 21 (K): 0.238 0.166 -2.476 -3.212 -3.323 0.098 RESID 22 (L): 0.799 0.027 -3.395 -2.141 -1.986 0.003 RESID 23 (V): -1.788 -0.133 -3.158 -2.829 -2.857 -0.365 RESID 24 (Q): -1.264 -0.392 -3.678 -2.694 -2.457 0.298 RESID 25 (A): -3.782 -0.028 -3.935 -3.635 -2.180 -0.210 RESID 26 (I): -3.517 0.017 -2.841 -3.099 -2.375 -0.512 RESID 27 (F): -1.059 -0.039 ----- -1.463 -2.784 -0.103 RESID 28 (P): ----- 0.112 -2.356 -1.835 -1.251 ----- RESID 29 (T): -5.413 0.854 ----- -3.536 -2.416 0.059 RESID 30 (P): ----- -0.041 -2.495 -2.947 -3.116 ----- RESID 31 (D): 2.083 0.021 ----- -3.215 -4.705 0.385 RESID 32 (P): ----- -0.083 -2.020 -2.898 -2.775 ----- RESID 33 (A): 0.585 -0.123 -3.053 -2.829 -2.392 -0.628 RESID 34 (A): -0.391 -0.030 -3.193 -3.602 -2.566 -0.082 RESID 35 (L): -0.511 -0.094 -1.951 -2.450 -1.323 0.179 RESID 36 (K): 2.142 -0.183 -2.195 -1.709 -2.836 0.309 RESID 37 (D): -1.808 -0.122 -2.186 -0.896 -3.796 0.146 RESID 38 (R): 1.380 0.190 -3.409 -3.707 -2.113 -0.047 RESID 39 (R): -0.607 0.180 -1.959 -3.079 -3.058 -0.097 RESID 40 (M): -1.069 0.415 -2.026 -4.626 -3.410 0.630 RESID 41 (E): 1.154 0.070 -2.350 -1.852 -2.067 0.183 RESID 42 (N): -1.603 0.071 -2.725 -3.064 -3.557 0.843 RESID 43 (L): 1.982 0.172 -3.091 -2.971 -3.021 -0.286 RESID 44 (V): 0.981 -0.206 -2.246 -1.290 -2.939 -0.350 RESID 45 (A): -2.942 0.079 -0.951 -2.647 -2.546 0.204 RESID 46 (Y): -0.246 0.310 -3.312 -3.267 -3.055 -0.200 RESID 47 (A): 0.588 0.039 -2.983 -3.023 -0.658 0.009 RESID 48 (K): -2.694 0.076 -1.648 -3.154 -2.493 0.256 RESID 49 (K): 3.956 0.125 -2.865 -3.127 -2.565 -0.368 RESID 50 (V): -2.020 0.175 -2.005 -3.874 -2.441 0.193 RESID 51 (E): -0.065 -0.159 -3.227 -1.252 -3.447 -0.109 RESID 52 (G): -0.481 ----- -2.125 -2.593 ----- -0.491 RESID 53 (D): -0.653 0.209 -1.390 -2.906 -3.613 0.295 RESID 54 (M): 3.863 0.157 -3.514 -3.046 -2.657 0.077 RESID 55 (Y): -1.003 0.574 -2.418 -2.898 -2.279 0.748 RESID 56 (E): -2.089 0.181 -3.239 -3.187 -2.416 -0.422 RESID 57 (S): -3.091 0.096 -1.922 -2.109 -1.933 0.155 RESID 58 (A): 1.034 -0.148 -1.285 -1.735 -3.620 0.234 RESID 59 (N): 1.689 0.052 -2.030 -1.661 -3.179 -0.273 RESID 60 (S): -1.268 0.185 -4.612 -2.635 -3.626 0.120 RESID 61 (R): -2.621 -0.828 -2.697 -2.778 -2.217 0.145 RESID 62 (D): -1.639 0.313 -2.057 -2.389 -1.648 -0.410 RESID 63 (E): -0.129 -0.035 -4.133 -2.420 ----- -0.330 RESID 64 (Y): 1.371 -0.111 -4.250 -2.852 -2.213 -0.862 RESID 65 (Y): -4.612 0.463 -1.444 -3.093 -2.644 -0.378 RESID 66 (H): 0.213 -0.018 -3.264 -2.805 -4.209 0.363 RESID 67 (L): 1.377 -0.171 -0.464 -2.854 -2.170 0.548 RESID 68 (L): 1.324 -0.578 -3.178 -2.164 -1.484 -0.300 RESID 69 (A): -1.454 -0.024 -2.377 -2.638 -2.765 -0.371 RESID 70 (E): -0.911 -0.002 -1.266 -2.856 -2.499 0.111 RESID 71 (K): -0.440 -0.021 -4.099 -3.664 -2.868 -0.044 RESID 72 (I): -2.876 -0.256 -2.018 -1.257 -3.173 -0.157 RESID 73 (Y): -1.523 0.387 -1.387 -4.016 -3.136 -0.128 RESID 74 (K): 0.795 0.024 -1.954 -2.495 -2.064 -0.062 RESID 75 (I): -0.928 0.103 -2.860 -1.491 -2.110 0.420 RESID 76 (Q): -0.451 0.051 -1.940 -2.470 -3.228 0.312 RESID 77 (K): 1.523 0.055 -2.247 -3.303 -2.738 0.373 RESID 78 (E): -0.738 0.077 -2.116 -3.453 -3.084 0.056 RESID 79 (L): 1.874 0.065 -2.172 -3.496 -2.186 0.153 RESID 80 (E): -0.217 ----- -2.545 ----- ----- -0.063 RESID 81 (E): ----- 0.031 -3.074 -2.813 -2.555 ----- RESID 82 (K): ----- -0.204 -2.514 -2.867 -5.040 ----- RESID 83 (R): -2.310 0.080 -3.406 -2.831 -1.663 -0.179 RESID 84 (R): -0.396 0.035 -2.201 -2.655 -2.608 -0.262 RESID 85 (S): 3.029 0.127 -2.273 -3.011 -0.752 -0.196 RESID 86 (R): 2.815 -0.105 -2.829 -2.914 -3.851 -0.466 DATA CS_STAT_INFO N RMS: 2.162 ppm Count: 80 Average Difference: 0.691 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 86 Average Difference: -0.029 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 2.643 ppm Count: 82 Average Difference: 2.532 +/- 0.761 ppm DATA CS_STAT_INFO CA RMS: 2.893 ppm Count: 84 Average Difference: 2.774 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 2.766 ppm Count: 81 Average Difference: 2.661 +/- 0.757 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 80 Average Difference: 0.058 +/- 0.370 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 119.169 0.415 RESID 2 (V): HA 4.209 4.209 4.449 -0.240 RESID 2 (V): C 173.265 173.265 175.328 -2.063 RESID 2 (V): CA 59.306 59.306 60.974 -1.668 RESID 2 (V): CB 30.293 30.293 33.198 -2.905 RESID 2 (V): H 8.548 8.548 8.015 0.533 RESID 3 (R): N 125.487 125.487 127.318 -1.831 RESID 3 (R): HA 4.426 4.426 4.483 -0.057 RESID 3 (R): C 173.364 173.364 175.196 -1.832 RESID 3 (R): CA 53.333 53.333 54.685 -1.352 RESID 3 (R): CB 28.043 28.043 28.296 -0.253 RESID 3 (R): H 8.544 8.544 8.553 -0.009 RESID 4 (K): N 122.802 122.802 122.835 -0.033 RESID 4 (K): HA 4.322 4.322 4.458 -0.136 RESID 4 (K): C 174.886 174.886 176.784 -1.898 RESID 4 (K): CA 51.775 51.775 55.328 -3.553 RESID 4 (K): CB 30.974 30.974 34.444 -3.470 RESID 4 (K): H 8.078 8.078 7.457 0.621 RESID 5 (G): N 112.276 112.276 113.444 -1.168 RESID 5 (G): C 173.904 173.904 175.495 -1.591 RESID 5 (G): CA 44.723 44.723 46.873 -2.151 RESID 5 (G): H 8.757 8.757 9.008 -0.251 RESID 6 (W): N 118.654 118.654 120.852 -2.198 RESID 6 (W): HA 4.554 4.554 4.366 0.188 RESID 6 (W): C 175.181 175.181 177.447 -2.266 RESID 6 (W): CA 55.224 55.224 56.062 -0.839 RESID 6 (W): CB 25.139 25.139 27.617 -2.478 RESID 6 (W): H 7.960 7.960 7.675 0.285 RESID 7 (H): N 119.803 119.803 118.871 0.932 RESID 7 (H): HA 3.553 3.553 4.181 -0.628 RESID 7 (H): C 174.217 174.217 176.331 -2.114 RESID 7 (H): CA 53.862 53.862 58.392 -4.530 RESID 7 (H): CB 27.385 27.385 28.565 -1.180 RESID 7 (H): H 6.987 6.987 7.790 -0.803 RESID 8 (E): N 116.366 116.366 117.523 -1.157 RESID 8 (E): HA 4.012 4.012 4.261 -0.249 RESID 8 (E): C 174.029 174.029 176.915 -2.886 RESID 8 (E): CA 55.341 55.341 56.804 -1.463 RESID 8 (E): CB 26.724 26.724 29.447 -2.723 RESID 8 (E): H 7.632 7.632 7.363 0.269 RESID 9 (H): N 113.514 113.514 117.474 -3.960 RESID 9 (H): HA 4.914 4.914 4.765 0.149 RESID 9 (H): C 171.776 171.776 174.017 -2.241 RESID 9 (H): CA 52.450 52.450 56.556 -4.106 RESID 9 (H): CB 28.127 28.127 31.234 -3.107 RESID 9 (H): H 7.566 7.566 8.151 -0.585 RESID 10 (V): N 120.591 120.591 120.579 0.012 RESID 10 (V): HA 4.578 4.578 4.469 0.109 RESID 10 (V): C 171.768 171.768 174.872 -3.104 RESID 10 (V): CA 59.230 59.230 60.675 -1.446 RESID 10 (V): CB 30.654 30.654 34.155 -3.501 RESID 10 (V): H 7.546 7.546 7.355 0.191 RESID 11 (T): N 115.204 115.204 122.838 -7.634 RESID 11 (T): HA 4.624 4.624 4.544 0.080 RESID 11 (T): C 172.750 172.750 175.637 -2.887 RESID 11 (T): CA 57.381 57.381 61.927 -4.546 RESID 11 (T): CB 68.391 68.391 70.345 -1.954 RESID 11 (T): H 7.565 7.565 8.489 -0.924 RESID 12 (Q): N 120.246 120.246 124.497 -4.251 RESID 12 (Q): HA 3.865 3.865 4.018 -0.153 RESID 12 (Q): C 175.328 175.328 177.202 -1.874 RESID 12 (Q): CA 56.052 56.052 60.477 -4.425 RESID 12 (Q): CB 25.333 25.333 28.431 -3.098 RESID 12 (Q): H 8.935 8.935 8.974 -0.039 RESID 13 (D): N 117.843 117.843 118.593 -0.750 RESID 13 (D): HA 4.379 4.379 4.472 -0.093 RESID 13 (D): C 175.696 175.696 178.492 -2.796 RESID 13 (D): CA 54.399 54.399 57.055 -2.656 RESID 13 (D): CB 37.521 37.521 40.398 -2.877 RESID 13 (D): H 8.422 8.422 8.836 -0.414 RESID 14 (L): N 122.835 122.835 121.312 1.523 RESID 14 (L): HA 4.315 4.315 4.287 0.028 RESID 14 (L): C 176.384 176.384 178.062 -1.678 RESID 14 (L): CA 55.413 55.413 57.959 -2.546 RESID 14 (L): CB 38.916 38.916 41.817 -2.901 RESID 14 (L): H 7.653 7.653 7.676 -0.023 RESID 15 (R): N 118.184 118.184 118.919 -0.735 RESID 15 (R): HA 4.089 4.089 4.325 -0.236 RESID 15 (R): C 176.261 176.261 179.087 -2.826 RESID 15 (R): CA 57.573 57.573 59.217 -1.643 RESID 15 (R): CB 27.720 27.720 29.430 -1.710 RESID 15 (R): H 7.844 7.844 8.306 -0.462 RESID 16 (S): N 112.715 112.715 115.330 -2.615 RESID 16 (S): HA 4.140 4.140 4.221 -0.081 RESID 16 (S): C 174.640 174.640 176.560 -1.920 RESID 16 (S): CA 58.907 58.907 61.418 -2.511 RESID 16 (S): CB 60.023 60.023 63.086 -3.062 RESID 16 (S): H 8.439 8.439 8.634 -0.195 RESID 17 (H): N 121.920 121.920 122.949 -1.029 RESID 17 (H): HA 4.536 4.536 4.392 0.144 RESID 17 (H): C 174.763 174.763 177.627 -2.864 RESID 17 (H): CA 56.575 56.575 60.164 -3.590 RESID 17 (H): CB 26.721 26.721 29.930 -3.209 RESID 17 (H): H 8.054 8.054 7.895 0.159 RESID 18 (L): N 121.436 121.436 119.486 1.950 RESID 18 (L): HA 4.033 4.033 4.060 -0.027 RESID 18 (L): C 176.457 176.457 179.122 -2.665 RESID 18 (L): CA 55.367 55.367 57.292 -1.925 RESID 18 (L): CB 37.763 37.763 40.340 -2.576 RESID 18 (L): H 8.293 8.293 8.064 0.229 RESID 19 (V): N 119.696 119.696 120.167 -0.471 RESID 19 (V): HA 3.472 3.472 3.476 -0.004 RESID 19 (V): C 175.131 175.131 177.787 -2.656 RESID 19 (V): CA 64.947 64.947 67.368 -2.421 RESID 19 (V): CB 28.784 28.784 31.305 -2.521 RESID 19 (V): H 8.353 8.353 8.374 -0.021 RESID 20 (H): N 116.899 116.899 119.226 -2.327 RESID 20 (H): HA 4.276 4.276 4.133 0.143 RESID 20 (H): C 174.567 174.567 177.400 -2.833 RESID 20 (H): CA 56.968 56.968 59.642 -2.674 RESID 20 (H): CB 26.581 26.581 29.883 -3.302 RESID 20 (H): H 7.902 7.902 8.411 -0.509 RESID 21 (K): N 119.225 119.225 119.570 -0.345 RESID 21 (K): HA 3.989 3.989 3.931 0.058 RESID 21 (K): C 176.580 176.580 178.958 -2.378 RESID 21 (K): CA 55.995 55.995 58.558 -2.563 RESID 21 (K): CB 29.017 29.017 32.046 -3.029 RESID 21 (K): H 8.118 8.118 7.797 0.321 RESID 22 (L): N 121.345 121.345 121.189 0.156 RESID 22 (L): HA 3.993 3.993 3.923 0.070 RESID 22 (L): C 175.377 175.377 178.610 -3.233 RESID 22 (L): CA 55.995 55.995 58.399 -2.404 RESID 22 (L): CB 39.665 39.665 41.650 -1.985 RESID 22 (L): H 8.089 8.089 8.395 -0.305 RESID 23 (V): N 117.934 117.934 119.160 -1.226 RESID 23 (V): HA 3.472 3.472 3.568 -0.096 RESID 23 (V): C 174.960 174.960 178.222 -3.262 RESID 23 (V): CA 64.795 64.795 67.052 -2.256 RESID 23 (V): CB 28.782 28.782 31.591 -2.809 RESID 23 (V): H 8.064 8.064 8.241 -0.177 RESID 24 (Q): N 116.195 116.195 117.880 -1.685 RESID 24 (Q): HA 4.006 4.006 4.185 -0.179 RESID 24 (Q): C 174.419 174.419 178.229 -3.810 RESID 24 (Q): CA 55.338 55.338 58.460 -3.122 RESID 24 (Q): CB 26.172 26.172 28.619 -2.447 RESID 24 (Q): H 8.031 8.031 7.777 0.254 RESID 25 (A): N 119.206 119.206 121.958 -2.752 RESID 25 (A): HA 4.168 4.168 4.146 0.022 RESID 25 (A): C 175.549 175.549 179.475 -3.926 RESID 25 (A): CA 51.133 51.133 54.738 -3.605 RESID 25 (A): CB 16.264 16.264 18.619 -2.355 RESID 25 (A): H 7.604 7.604 8.024 -0.420 RESID 26 (I): N 114.074 114.074 117.410 -3.336 RESID 26 (I): HA 3.920 3.920 3.903 0.017 RESID 26 (I): C 172.529 172.529 175.611 -3.082 RESID 26 (I): CA 60.102 60.102 63.073 -2.971 RESID 26 (I): CB 36.440 36.440 38.917 -2.477 RESID 26 (I): H 7.542 7.542 7.949 -0.407 RESID 27 (F): N 120.068 120.068 121.253 -1.185 RESID 27 (F): HA 4.934 4.934 4.971 -0.037 RESID 27 (F): CA 52.372 52.372 53.485 -1.113 RESID 27 (F): CB 37.499 37.499 39.837 -2.338 RESID 27 (F): H 8.164 8.164 8.198 -0.034 RESID 28 (P): HA 4.544 4.544 4.312 0.232 RESID 28 (P): C 174.518 174.518 176.475 -1.957 RESID 28 (P): CA 61.110 61.110 63.071 -1.961 RESID 28 (P): CB 29.111 29.111 31.398 -2.287 RESID 29 (T): N 114.499 114.499 116.918 -2.419 RESID 29 (T): HA 4.608 4.608 4.040 0.568 RESID 29 (T): CA 55.840 55.840 60.343 -4.503 RESID 29 (T): CB 67.211 67.211 68.761 -1.550 RESID 29 (T): H 7.930 7.930 8.025 -0.095 RESID 30 (P): HA 4.364 4.364 4.459 -0.095 RESID 30 (P): C 173.437 173.437 175.930 -2.493 RESID 30 (P): CA 60.692 60.692 63.786 -3.094 RESID 30 (P): CB 29.114 29.114 32.300 -3.186 RESID 31 (D): N 120.184 120.184 117.294 2.890 RESID 31 (D): HA 4.949 4.949 4.663 0.286 RESID 31 (D): CA 48.694 48.694 52.262 -3.568 RESID 31 (D): CB 39.143 39.143 43.182 -4.039 RESID 31 (D): H 7.961 7.961 7.867 0.094 RESID 32 (P): HA 4.272 4.272 4.398 -0.126 RESID 32 (P): C 175.328 175.328 177.532 -2.204 RESID 32 (P): CA 61.901 61.901 64.734 -2.833 RESID 32 (P): CB 29.248 29.248 31.922 -2.674 RESID 33 (A): N 120.566 120.566 120.200 0.366 RESID 33 (A): HA 4.210 4.210 4.398 -0.188 RESID 33 (A): C 176.187 176.187 178.870 -2.683 RESID 33 (A): CA 50.893 50.893 53.165 -2.272 RESID 33 (A): CB 15.658 15.658 17.987 -2.329 RESID 33 (A): H 8.274 8.274 8.803 -0.529 RESID 34 (A): N 120.927 120.927 121.635 -0.708 RESID 34 (A): HA 4.304 4.304 4.369 -0.065 RESID 34 (A): C 175.598 175.598 178.677 -3.079 RESID 34 (A): CA 50.483 50.483 53.989 -3.506 RESID 34 (A): CB 16.254 16.254 18.877 -2.623 RESID 34 (A): H 7.789 7.789 7.726 0.063 RESID 35 (L): N 117.437 117.437 118.641 -1.204 RESID 35 (L): HA 4.208 4.208 4.329 -0.121 RESID 35 (L): C 174.935 174.935 176.888 -1.953 RESID 35 (L): CA 53.227 53.227 55.874 -2.647 RESID 35 (L): CB 40.532 40.532 41.414 -0.882 RESID 35 (L): H 7.631 7.631 7.527 0.104 RESID 36 (K): N 118.675 118.675 116.114 2.561 RESID 36 (K): HA 4.323 4.323 4.511 -0.188 RESID 36 (K): C 173.609 173.609 176.120 -2.511 RESID 36 (K): CA 53.576 53.576 54.989 -1.413 RESID 36 (K): CB 29.871 29.871 33.201 -3.330 RESID 36 (K): H 7.809 7.809 7.422 0.387 RESID 37 (D): N 119.985 119.985 122.013 -2.028 RESID 37 (D): HA 4.609 4.609 4.607 0.002 RESID 37 (D): C 174.198 174.198 177.220 -3.022 RESID 37 (D): CA 51.455 51.455 53.503 -2.048 RESID 37 (D): CB 39.301 39.301 43.202 -3.901 RESID 37 (D): H 7.844 7.844 7.563 0.281 RESID 38 (R): N 122.013 122.013 120.367 1.646 RESID 38 (R): HA 4.254 4.254 4.052 0.202 RESID 38 (R): C 174.665 174.665 178.143 -3.478 RESID 38 (R): CA 54.613 54.613 58.512 -3.899 RESID 38 (R): CB 27.679 27.679 29.763 -2.084 RESID 38 (R): H 8.467 8.467 8.496 -0.029 RESID 39 (R): N 119.444 119.444 119.729 -0.285 RESID 39 (R): HA 4.205 4.205 4.043 0.162 RESID 39 (R): C 175.721 175.721 177.748 -2.027 RESID 39 (R): CA 55.600 55.600 58.531 -2.931 RESID 39 (R): CB 26.961 26.961 30.029 -3.068 RESID 39 (R): H 8.532 8.532 8.701 -0.169 RESID 40 (M): N 118.425 118.425 119.119 -0.694 RESID 40 (M): HA 4.450 4.450 4.072 0.378 RESID 40 (M): C 175.008 175.008 177.027 -2.019 RESID 40 (M): CA 53.438 53.438 57.736 -4.298 RESID 40 (M): CB 28.651 28.651 32.051 -3.400 RESID 40 (M): H 8.196 8.196 7.636 0.559 RESID 41 (E): N 119.303 119.303 118.509 0.794 RESID 41 (E): HA 4.011 4.011 3.900 0.111 RESID 41 (E): C 176.580 176.580 178.953 -2.373 RESID 41 (E): CA 57.107 57.107 59.146 -2.039 RESID 41 (E): CB 26.533 26.533 28.572 -2.039 RESID 41 (E): H 8.244 8.244 8.056 0.188 RESID 42 (N): N 117.737 117.737 119.128 -1.391 RESID 42 (N): HA 4.603 4.603 4.518 0.085 RESID 42 (N): C 174.812 174.812 177.556 -2.744 RESID 42 (N): CA 52.865 52.865 56.005 -3.140 RESID 42 (N): CB 35.088 35.088 38.636 -3.548 RESID 42 (N): H 8.258 8.258 7.405 0.853 RESID 43 (L): N 122.870 122.870 120.788 2.082 RESID 43 (L): HA 4.233 4.233 4.035 0.198 RESID 43 (L): C 175.745 175.745 178.914 -3.169 RESID 43 (L): CA 55.147 55.147 58.086 -2.939 RESID 43 (L): CB 38.933 38.933 41.965 -3.033 RESID 43 (L): H 7.905 7.905 8.082 -0.177 RESID 44 (V): N 119.731 119.731 118.615 1.116 RESID 44 (V): HA 3.521 3.521 3.757 -0.236 RESID 44 (V): C 174.837 174.837 177.149 -2.312 RESID 44 (V): CA 64.133 64.133 65.288 -1.155 RESID 44 (V): CB 28.830 28.830 31.801 -2.971 RESID 44 (V): H 8.367 8.367 8.755 -0.388 RESID 45 (A): N 120.681 120.681 123.793 -3.112 RESID 45 (A): HA 4.085 4.085 4.005 0.080 RESID 45 (A): C 178.176 178.176 179.005 -0.829 RESID 45 (A): CA 52.667 52.667 55.330 -2.663 RESID 45 (A): CB 15.185 15.185 17.706 -2.521 RESID 45 (A): H 7.887 7.887 7.702 0.185 RESID 46 (Y): N 120.087 120.087 120.368 -0.281 RESID 46 (Y): HA 4.325 4.325 3.997 0.328 RESID 46 (Y): C 173.977 173.977 177.300 -3.323 RESID 46 (Y): CA 58.207 58.207 61.448 -3.241 RESID 46 (Y): CB 35.345 35.345 38.283 -2.938 RESID 46 (Y): H 7.948 7.948 8.368 -0.420 RESID 47 (A): N 122.205 122.205 121.434 0.771 RESID 47 (A): HA 3.768 3.768 3.807 -0.039 RESID 47 (A): C 176.261 176.261 179.169 -2.908 RESID 47 (A): CA 52.425 52.425 55.400 -2.974 RESID 47 (A): CB 17.550 17.550 18.258 -0.708 RESID 47 (A): H 8.554 8.554 8.469 0.085 RESID 48 (K): N 116.038 116.038 118.938 -2.900 RESID 48 (K): HA 4.057 4.057 3.957 0.100 RESID 48 (K): C 177.390 177.390 179.240 -1.850 RESID 48 (K): CA 56.600 56.600 59.789 -3.189 RESID 48 (K): CB 30.002 30.002 32.479 -2.477 RESID 48 (K): H 8.688 8.688 8.308 0.380 RESID 49 (K): N 123.286 123.286 120.066 3.220 RESID 49 (K): HA 4.109 4.109 3.994 0.115 RESID 49 (K): C 176.040 176.040 179.005 -2.965 RESID 49 (K): CA 56.413 56.413 59.298 -2.885 RESID 49 (K): CB 29.309 29.309 32.014 -2.705 RESID 49 (K): H 7.787 7.787 8.253 -0.466 RESID 50 (V): N 119.334 119.334 121.192 -1.858 RESID 50 (V): HA 3.763 3.763 3.516 0.247 RESID 50 (V): C 175.770 175.770 177.897 -2.127 RESID 50 (V): CA 63.103 63.103 67.038 -3.935 RESID 50 (V): CB 28.798 28.798 31.054 -2.256 RESID 50 (V): H 8.138 8.138 8.054 0.084 RESID 51 (E): N 120.288 120.288 119.879 0.409 RESID 51 (E): HA 3.912 3.912 4.041 -0.129 RESID 51 (E): C 175.942 175.942 179.103 -3.161 RESID 51 (E): CA 58.680 58.680 59.830 -1.150 RESID 51 (E): CB 26.016 26.016 29.361 -3.345 RESID 51 (E): H 8.525 8.525 8.630 -0.105 RESID 52 (G): N 106.799 106.799 107.465 -0.666 RESID 52 (G): C 173.904 173.904 176.050 -2.146 RESID 52 (G): CA 44.610 44.610 47.224 -2.615 RESID 52 (G): H 8.136 8.136 8.408 -0.272 RESID 53 (D): N 122.458 122.458 123.253 -0.795 RESID 53 (D): HA 4.610 4.610 4.388 0.222 RESID 53 (D): C 177.292 177.292 179.004 -1.712 RESID 53 (D): CA 54.276 54.276 57.496 -3.220 RESID 53 (D): CB 37.403 37.403 41.082 -3.679 RESID 53 (D): H 8.216 8.216 8.134 0.082 RESID 54 (M): N 120.917 120.917 117.784 3.133 RESID 54 (M): HA 4.448 4.448 4.305 0.143 RESID 54 (M): C 174.984 174.984 178.481 -3.497 RESID 54 (M): CA 55.931 55.931 59.009 -3.078 RESID 54 (M): CB 29.526 29.526 32.185 -2.659 RESID 54 (M): H 8.160 8.160 7.984 0.176 RESID 55 (Y): N 121.289 121.289 121.798 -0.509 RESID 55 (Y): HA 4.372 4.372 3.938 0.434 RESID 55 (Y): C 175.205 175.205 177.535 -2.330 RESID 55 (Y): CA 59.261 59.261 62.046 -2.785 RESID 55 (Y): CB 36.197 36.197 38.494 -2.297 RESID 55 (Y): H 9.332 9.332 8.635 0.697 RESID 56 (E): N 114.558 114.558 116.706 -2.148 RESID 56 (E): HA 4.303 4.303 4.108 0.195 RESID 56 (E): C 175.500 175.500 178.879 -3.379 RESID 56 (E): CA 55.307 55.307 58.514 -3.207 RESID 56 (E): CB 27.416 27.416 29.838 -2.422 RESID 56 (E): H 8.026 8.026 8.576 -0.550 RESID 57 (S): N 112.751 112.751 116.585 -3.834 RESID 57 (S): HA 4.438 4.438 4.337 0.101 RESID 57 (S): C 172.701 172.701 174.562 -1.861 RESID 57 (S): CA 57.594 57.594 60.602 -3.008 RESID 57 (S): CB 61.623 61.623 63.537 -1.914 RESID 57 (S): H 8.012 8.012 7.953 0.059 RESID 58 (A): N 123.837 123.837 122.678 1.159 RESID 58 (A): HA 4.245 4.245 4.540 -0.295 RESID 58 (A): C 175.377 175.377 176.043 -0.666 RESID 58 (A): CA 50.053 50.053 51.205 -1.152 RESID 58 (A): CB 16.741 16.741 20.549 -3.808 RESID 58 (A): H 8.210 8.210 7.744 0.466 RESID 59 (N): N 117.387 117.387 114.532 2.855 RESID 59 (N): HA 5.111 5.111 4.803 0.308 RESID 59 (N): C 171.375 171.375 173.544 -2.169 RESID 59 (N): CA 50.683 50.683 52.745 -2.062 RESID 59 (N): CB 37.456 37.456 40.096 -2.640 RESID 59 (N): H 9.204 9.204 9.331 -0.127 RESID 60 (S): N 111.454 111.454 112.383 -0.929 RESID 60 (S): HA 3.777 3.777 3.530 0.247 RESID 60 (S): C 169.239 169.239 174.048 -4.809 RESID 60 (S): CA 53.783 53.783 56.245 -2.462 RESID 60 (S): CB 62.290 62.290 65.897 -3.607 RESID 60 (S): H 6.938 6.938 6.948 -0.010 RESID 61 (R): N 121.891 121.891 123.924 -2.033 RESID 61 (R): HA 3.264 3.264 4.345 -1.081 RESID 61 (R): C 174.346 174.346 177.124 -2.778 RESID 61 (R): CA 56.196 56.196 59.081 -2.885 RESID 61 (R): CB 27.429 27.429 29.839 -2.410 RESID 61 (R): H 8.712 8.712 8.719 -0.007 RESID 62 (D): N 116.930 116.930 118.591 -1.661 RESID 62 (D): HA 4.382 4.382 4.385 -0.003 RESID 62 (D): C 176.040 176.040 178.397 -2.357 RESID 62 (D): CA 54.560 54.560 57.018 -2.458 RESID 62 (D): CB 37.727 37.727 39.601 -1.874 RESID 62 (D): H 8.158 8.158 8.700 -0.542 RESID 63 (E): N 121.169 121.169 121.165 0.004 RESID 63 (E): HA 4.020 4.020 4.056 -0.036 RESID 63 (E): C 174.370 174.370 178.329 -3.959 RESID 63 (E): CA 56.967 56.967 59.360 -2.393 RESID 63 (E): H 7.812 7.812 8.174 -0.362 RESID 64 (Y): N 121.536 121.536 120.754 0.782 RESID 64 (Y): HA 4.010 4.010 4.172 -0.162 RESID 64 (Y): C 173.315 173.315 177.557 -4.242 RESID 64 (Y): CA 58.106 58.106 60.892 -2.787 RESID 64 (Y): CB 36.026 36.026 38.298 -2.272 RESID 64 (Y): H 7.380 7.380 8.356 -0.976 RESID 65 (Y): N 115.653 115.653 119.984 -4.331 RESID 65 (Y): HA 3.994 3.994 3.555 0.439 RESID 65 (Y): C 176.089 176.089 177.480 -1.391 RESID 65 (Y): CA 58.106 58.106 61.471 -3.365 RESID 65 (Y): CB 35.063 35.063 38.029 -2.966 RESID 65 (Y): H 8.125 8.125 8.640 -0.515 RESID 66 (H): N 117.920 117.920 119.062 -1.142 RESID 66 (H): HA 4.313 4.313 4.383 -0.070 RESID 66 (H): C 174.370 174.370 177.340 -2.970 RESID 66 (H): CA 56.954 56.954 60.396 -3.442 RESID 66 (H): CB 26.053 26.053 30.637 -4.584 RESID 66 (H): H 8.284 8.284 7.927 0.357 RESID 67 (L): N 120.715 120.715 118.795 1.920 RESID 67 (L): HA 4.012 4.012 4.014 -0.002 RESID 67 (L): C 178.004 178.004 178.765 -0.761 RESID 67 (L): CA 55.247 55.247 58.020 -2.773 RESID 67 (L): CB 39.051 39.051 41.394 -2.343 RESID 67 (L): H 9.048 9.048 8.465 0.583 RESID 68 (L): N 120.455 120.455 119.060 1.395 RESID 68 (L): HA 3.877 3.877 4.384 -0.507 RESID 68 (L): C 175.426 175.426 178.623 -3.197 RESID 68 (L): CA 55.107 55.107 57.401 -2.294 RESID 68 (L): CB 39.147 39.147 40.576 -1.429 RESID 68 (L): H 7.854 7.854 8.276 -0.422 RESID 69 (A): N 120.770 120.770 122.305 -1.535 RESID 69 (A): HA 3.897 3.897 3.919 -0.022 RESID 69 (A): C 177.341 177.341 179.905 -2.564 RESID 69 (A): CA 52.600 52.600 55.174 -2.574 RESID 69 (A): CB 15.404 15.404 17.858 -2.454 RESID 69 (A): H 8.151 8.151 8.301 -0.150 RESID 70 (E): N 117.527 117.527 118.010 -0.483 RESID 70 (E): HA 4.067 4.067 3.914 0.153 RESID 70 (E): C 177.931 177.931 179.181 -1.250 RESID 70 (E): CA 56.405 56.405 59.046 -2.641 RESID 70 (E): CB 27.008 27.008 29.311 -2.303 RESID 70 (E): H 8.299 8.299 8.055 0.244 RESID 71 (K): N 119.753 119.753 120.063 -0.310 RESID 71 (K): HA 4.188 4.188 4.224 -0.036 RESID 71 (K): C 174.960 174.960 178.948 -3.988 RESID 71 (K): CA 55.184 55.184 58.748 -3.563 RESID 71 (K): CB 28.987 28.987 31.862 -2.875 RESID 71 (K): H 7.921 7.921 7.864 0.057 RESID 72 (I): N 118.881 118.881 122.125 -3.244 RESID 72 (I): HA 3.511 3.511 3.778 -0.267 RESID 72 (I): C 174.518 174.518 176.521 -2.003 RESID 72 (I): CA 63.283 63.283 64.445 -1.162 RESID 72 (I): CB 35.069 35.069 38.243 -3.174 RESID 72 (I): H 8.239 8.239 8.410 -0.171 RESID 73 (Y): N 118.976 118.976 121.092 -2.116 RESID 73 (Y): HA 4.308 4.308 3.918 0.390 RESID 73 (Y): C 175.672 175.672 176.778 -1.106 RESID 73 (Y): CA 58.207 58.207 62.152 -3.945 RESID 73 (Y): CB 35.287 35.287 38.186 -2.899 RESID 73 (Y): H 7.954 7.954 8.220 -0.266 RESID 74 (K): N 118.853 118.853 117.908 0.945 RESID 74 (K): HA 3.889 3.889 3.873 0.016 RESID 74 (K): C 176.826 176.826 178.754 -1.928 RESID 74 (K): CA 57.000 57.000 59.365 -2.365 RESID 74 (K): CB 29.969 29.969 32.115 -2.147 RESID 74 (K): H 8.227 8.227 8.019 0.208 RESID 75 (I): N 120.671 120.671 121.844 -1.173 RESID 75 (I): HA 3.795 3.795 3.689 0.106 RESID 75 (I): C 175.131 175.131 177.886 -2.755 RESID 75 (I): CA 62.428 62.428 63.985 -1.557 RESID 75 (I): CB 35.443 35.443 37.628 -2.185 RESID 75 (I): H 8.361 8.361 7.912 0.449 RESID 76 (Q): N 118.685 118.685 119.229 -0.544 RESID 76 (Q): HA 3.996 3.996 3.903 0.093 RESID 76 (Q): C 176.580 176.580 178.520 -1.940 RESID 76 (Q): CA 56.813 56.813 59.380 -2.567 RESID 76 (Q): CB 25.469 25.469 28.588 -3.119 RESID 76 (Q): H 8.369 8.369 8.262 0.107 RESID 77 (K): N 119.639 119.639 117.466 2.173 RESID 77 (K): HA 4.028 4.028 3.979 0.049 RESID 77 (K): C 176.359 176.359 178.787 -2.428 RESID 77 (K): CA 55.760 55.760 59.006 -3.246 RESID 77 (K): CB 29.093 29.093 31.718 -2.625 RESID 77 (K): H 8.205 8.205 7.884 0.321 RESID 78 (E): N 120.496 120.496 121.167 -0.671 RESID 78 (E): HA 4.090 4.090 4.070 0.020 RESID 78 (E): C 176.678 176.678 178.714 -2.036 RESID 78 (E): CA 56.173 56.173 59.335 -3.162 RESID 78 (E): CB 26.691 26.691 29.621 -2.930 RESID 78 (E): H 8.102 8.102 7.764 0.338 RESID 79 (L): N 119.773 119.773 117.585 2.188 RESID 79 (L): HA 4.104 4.104 4.076 0.028 RESID 79 (L): C 176.850 176.850 179.166 -2.316 RESID 79 (L): CA 54.960 54.960 58.417 -3.457 RESID 79 (L): CB 38.857 38.857 41.170 -2.313 RESID 79 (L): H 8.258 8.258 7.986 0.272 RESID 80 (E): N 120.071 120.071 119.889 0.182 RESID 80 (E): C 176.285 176.285 179.108 -2.823 RESID 80 (E): H 8.008 8.008 8.569 -0.561 RESID 81 (E): HA 4.107 4.107 4.044 0.063 RESID 81 (E): C 176.065 176.065 179.017 -2.952 RESID 81 (E): CA 56.373 56.373 59.252 -2.879 RESID 81 (E): CB 26.969 26.969 29.534 -2.565 RESID 82 (K): HA 4.174 4.174 4.140 0.034 RESID 82 (K): C 176.261 176.261 179.374 -3.113 RESID 82 (K): CA 55.453 55.453 58.675 -3.222 RESID 82 (K): CB 27.001 27.001 32.004 -5.003 RESID 83 (R): N 119.231 119.231 119.678 -0.447 RESID 83 (R): HA 4.180 4.180 4.160 0.020 RESID 83 (R): C 175.033 175.033 178.377 -3.344 RESID 83 (R): CA 55.588 55.588 58.428 -2.840 RESID 83 (R): CB 27.996 27.996 29.803 -1.807 RESID 83 (R): H 7.992 7.992 8.054 -0.062 RESID 84 (R): N 118.933 118.933 118.944 -0.011 RESID 84 (R): HA 4.263 4.263 4.206 0.057 RESID 84 (R): C 174.321 174.321 175.783 -1.462 RESID 84 (R): CA 54.578 54.578 57.421 -2.843 RESID 84 (R): CB 28.051 28.051 30.920 -2.869 RESID 84 (R): H 7.934 7.934 7.729 0.205 RESID 85 (S): N 115.135 115.135 112.688 2.447 RESID 85 (S): HA 4.444 4.444 4.309 0.135 RESID 85 (S): C 171.547 171.547 174.042 -2.495 RESID 85 (S): CA 56.279 56.279 59.299 -3.020 RESID 85 (S): CB 60.910 60.910 61.689 -0.779 RESID 85 (S): H 7.992 7.992 7.980 0.012 RESID 86 (R): N 122.081 122.081 120.291 1.790 RESID 86 (R): HA 4.430 4.430 4.401 0.029 RESID 86 (R): C 172.480 172.480 176.165 -3.685 RESID 86 (R): CA 53.280 53.280 56.251 -2.971 RESID 86 (R): CB 27.876 27.876 30.883 -3.007 RESID 86 (R): H 7.945 7.945 8.172 -0.227 N HA C CA CB H RESID 3 (R): -1.831 -0.057 -1.832 -1.352 -0.253 -0.009 RESID 4 (K): -0.033 -0.136 -1.898 -3.553 -3.470 0.621 RESID 5 (G): -1.168 ----- -1.591 -2.151 ----- -0.251 RESID 6 (W): -2.198 0.188 -2.266 -0.839 -2.478 0.285 RESID 7 (H): 0.932 -0.628 -2.114 -4.530 -1.180 -0.803 RESID 8 (E): -1.157 -0.249 -2.886 -1.463 -2.723 0.269 RESID 9 (H): -3.960 0.149 -2.241 -4.106 -3.107 -0.585 RESID 10 (V): 0.012 0.109 -3.104 -1.446 -3.501 0.191 RESID 11 (T): -7.634 0.080 -2.887 -4.546 -1.954 -0.924 RESID 12 (Q): -4.251 -0.153 -1.874 -4.425 -3.098 -0.039 RESID 13 (D): -0.750 -0.093 -2.796 -2.656 -2.877 -0.414 RESID 14 (L): 1.523 0.028 -1.678 -2.546 -2.901 -0.023 RESID 15 (R): -0.735 -0.236 -2.826 -1.643 -1.710 -0.462 RESID 16 (S): -2.615 -0.081 -1.920 -2.511 -3.062 -0.195 RESID 17 (H): -1.029 0.144 -2.864 -3.590 -3.209 0.159 RESID 18 (L): 1.950 -0.027 -2.665 -1.925 -2.576 0.229 RESID 19 (V): -0.471 -0.004 -2.656 -2.421 -2.521 -0.021 RESID 20 (H): -2.327 0.143 -2.833 -2.674 -3.302 -0.509 RESID 21 (K): -0.345 0.058 -2.378 -2.563 -3.029 0.321 RESID 22 (L): 0.156 0.070 -3.233 -2.404 -1.985 -0.305 RESID 23 (V): -1.226 -0.096 -3.262 -2.256 -2.809 -0.177 RESID 24 (Q): -1.685 -0.179 -3.810 -3.122 -2.447 0.254 RESID 25 (A): -2.752 0.022 -3.926 -3.605 -2.355 -0.420 RESID 26 (I): -3.336 0.017 -3.082 -2.971 -2.477 -0.407 RESID 27 (F): -1.185 -0.037 ----- -1.113 -2.338 -0.034 RESID 28 (P): ----- 0.232 -1.957 -1.961 -2.287 ----- RESID 29 (T): -2.419 0.568 ----- -4.503 -1.550 -0.095 RESID 30 (P): ----- -0.095 -2.493 -3.094 -3.186 ----- RESID 31 (D): 2.890 0.286 ----- -3.568 -4.039 0.094 RESID 32 (P): ----- -0.126 -2.204 -2.833 -2.674 ----- RESID 33 (A): 0.366 -0.188 -2.683 -2.272 -2.329 -0.529 RESID 34 (A): -0.708 -0.065 -3.079 -3.506 -2.623 0.063 RESID 35 (L): -1.204 -0.121 -1.953 -2.647 -0.882 0.104 RESID 36 (K): 2.561 -0.188 -2.511 -1.413 -3.330 0.387 RESID 37 (D): -2.028 0.002 -3.022 -2.048 -3.901 0.281 RESID 38 (R): 1.646 0.202 -3.478 -3.899 -2.084 -0.029 RESID 39 (R): -0.285 0.162 -2.027 -2.931 -3.068 -0.169 RESID 40 (M): -0.694 0.378 -2.019 -4.298 -3.400 0.559 RESID 41 (E): 0.794 0.111 -2.373 -2.039 -2.039 0.188 RESID 42 (N): -1.391 0.085 -2.744 -3.140 -3.548 0.853 RESID 43 (L): 2.082 0.198 -3.169 -2.939 -3.033 -0.177 RESID 44 (V): 1.116 -0.236 -2.312 -1.155 -2.971 -0.388 RESID 45 (A): -3.112 0.080 -0.829 -2.663 -2.521 0.185 RESID 46 (Y): -0.281 0.328 -3.323 -3.241 -2.938 -0.420 RESID 47 (A): 0.771 -0.039 -2.908 -2.974 -0.708 0.085 RESID 48 (K): -2.900 0.100 -1.850 -3.189 -2.477 0.380 RESID 49 (K): 3.220 0.115 -2.965 -2.885 -2.705 -0.466 RESID 50 (V): -1.858 0.247 -2.127 -3.935 -2.256 0.084 RESID 51 (E): 0.409 -0.129 -3.161 -1.150 -3.345 -0.105 RESID 52 (G): -0.666 ----- -2.146 -2.615 ----- -0.272 RESID 53 (D): -0.795 0.222 -1.712 -3.220 -3.679 0.082 RESID 54 (M): 3.133 0.143 -3.497 -3.078 -2.659 0.176 RESID 55 (Y): -0.509 0.434 -2.330 -2.785 -2.297 0.697 RESID 56 (E): -2.148 0.195 -3.379 -3.207 -2.422 -0.550 RESID 57 (S): -3.834 0.101 -1.861 -3.008 -1.914 0.059 RESID 58 (A): 1.159 -0.295 -0.666 -1.152 -3.808 0.466 RESID 59 (N): 2.855 0.308 -2.169 -2.062 -2.640 -0.127 RESID 60 (S): -0.929 0.247 -4.809 -2.462 -3.607 -0.010 RESID 61 (R): -2.033 -1.081 -2.778 -2.885 -2.410 -0.007 RESID 62 (D): -1.661 -0.003 -2.357 -2.458 -1.874 -0.542 RESID 63 (E): 0.004 -0.036 -3.959 -2.393 ----- -0.362 RESID 64 (Y): 0.782 -0.162 -4.242 -2.787 -2.272 -0.976 RESID 65 (Y): -4.331 0.439 -1.391 -3.365 -2.966 -0.515 RESID 66 (H): -1.142 -0.070 -2.970 -3.442 -4.584 0.357 RESID 67 (L): 1.920 -0.002 -0.761 -2.773 -2.343 0.583 RESID 68 (L): 1.395 -0.507 -3.197 -2.294 -1.429 -0.422 RESID 69 (A): -1.535 -0.022 -2.564 -2.574 -2.454 -0.150 RESID 70 (E): -0.483 0.153 -1.250 -2.641 -2.303 0.244 RESID 71 (K): -0.310 -0.036 -3.988 -3.563 -2.875 0.057 RESID 72 (I): -3.244 -0.267 -2.003 -1.162 -3.174 -0.171 RESID 73 (Y): -2.116 0.390 -1.106 -3.945 -2.899 -0.266 RESID 74 (K): 0.945 0.016 -1.928 -2.365 -2.147 0.208 RESID 75 (I): -1.173 0.106 -2.755 -1.557 -2.185 0.449 RESID 76 (Q): -0.544 0.093 -1.940 -2.567 -3.119 0.107 RESID 77 (K): 2.173 0.049 -2.428 -3.246 -2.625 0.321 RESID 78 (E): -0.671 0.020 -2.036 -3.162 -2.930 0.338 RESID 79 (L): 2.188 0.028 -2.316 -3.457 -2.313 0.272 RESID 80 (E): 0.182 ----- -2.823 ----- ----- -0.561 RESID 81 (E): ----- 0.063 -2.952 -2.879 -2.565 ----- RESID 82 (K): ----- 0.034 -3.113 -3.222 -5.003 ----- RESID 83 (R): -0.447 0.020 -3.344 -2.840 -1.807 -0.062 RESID 84 (R): -0.011 0.057 -1.462 -2.843 -2.869 0.205 RESID 85 (S): 2.447 0.135 -2.495 -3.020 -0.779 0.012 RESID 86 (R): 1.790 0.029 -3.685 -2.971 -3.007 -0.227 DATA CS_STAT_INFO N RMS: 2.044 ppm Count: 80 Average Difference: 0.554 +/- 1.979 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 86 Average Difference: -0.027 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 2.659 ppm Count: 82 Average Difference: 2.540 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 2.871 ppm Count: 84 Average Difference: 2.742 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 2.759 ppm Count: 81 Average Difference: 2.643 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 80 Average Difference: 0.030 +/- 0.375 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 122.149 -2.565 RESID 2 (V): HA 4.209 4.209 4.116 0.093 RESID 2 (V): C 173.265 173.265 175.618 -2.353 RESID 2 (V): CA 59.306 59.306 62.555 -3.249 RESID 2 (V): CB 30.293 30.293 32.084 -1.791 RESID 2 (V): H 8.548 8.548 8.454 0.094 RESID 3 (R): N 125.487 125.487 128.630 -3.143 RESID 3 (R): HA 4.426 4.426 4.292 0.134 RESID 3 (R): C 173.364 173.364 175.399 -2.035 RESID 3 (R): CA 53.333 53.333 55.669 -2.336 RESID 3 (R): CB 28.043 28.043 30.591 -2.548 RESID 3 (R): H 8.544 8.544 8.633 -0.089 RESID 4 (K): N 122.802 122.802 126.927 -4.125 RESID 4 (K): HA 4.322 4.322 4.551 -0.229 RESID 4 (K): C 174.886 174.886 176.410 -1.524 RESID 4 (K): CA 51.775 51.775 55.299 -3.524 RESID 4 (K): CB 30.974 30.974 33.345 -2.371 RESID 4 (K): H 8.078 8.078 8.387 -0.309 RESID 5 (G): N 112.276 112.276 113.147 -0.871 RESID 5 (G): C 173.904 173.904 175.748 -1.844 RESID 5 (G): CA 44.723 44.723 46.814 -2.091 RESID 5 (G): H 8.757 8.757 9.050 -0.293 RESID 6 (W): N 118.654 118.654 121.313 -2.659 RESID 6 (W): HA 4.554 4.554 4.543 0.011 RESID 6 (W): C 175.181 175.181 177.674 -2.493 RESID 6 (W): CA 55.224 55.224 56.785 -1.562 RESID 6 (W): CB 25.139 25.139 27.666 -2.527 RESID 6 (W): H 7.960 7.960 7.904 0.056 RESID 7 (H): N 119.803 119.803 117.803 2.000 RESID 7 (H): HA 3.553 3.553 4.142 -0.589 RESID 7 (H): C 174.217 174.217 176.234 -2.017 RESID 7 (H): CA 53.862 53.862 58.445 -4.583 RESID 7 (H): CB 27.385 27.385 29.092 -1.707 RESID 7 (H): H 6.987 6.987 7.643 -0.656 RESID 8 (E): N 116.366 116.366 116.410 -0.044 RESID 8 (E): HA 4.012 4.012 4.098 -0.086 RESID 8 (E): C 174.029 174.029 176.436 -2.407 RESID 8 (E): CA 55.341 55.341 56.244 -0.903 RESID 8 (E): CB 26.724 26.724 29.324 -2.600 RESID 8 (E): H 7.632 7.632 7.468 0.164 RESID 9 (H): N 113.514 113.514 116.318 -2.804 RESID 9 (H): HA 4.914 4.914 4.694 0.220 RESID 9 (H): C 171.776 171.776 175.789 -4.013 RESID 9 (H): CA 52.450 52.450 57.369 -4.919 RESID 9 (H): CB 28.127 28.127 32.120 -3.993 RESID 9 (H): H 7.566 7.566 8.026 -0.460 RESID 10 (V): N 120.591 120.591 121.279 -0.688 RESID 10 (V): HA 4.578 4.578 4.333 0.245 RESID 10 (V): C 171.768 171.768 174.990 -3.222 RESID 10 (V): CA 59.230 59.230 61.220 -1.990 RESID 10 (V): CB 30.654 30.654 32.974 -2.320 RESID 10 (V): H 7.546 7.546 7.587 -0.041 RESID 11 (T): N 115.204 115.204 123.497 -8.293 RESID 11 (T): HA 4.624 4.624 4.585 0.039 RESID 11 (T): C 172.750 172.750 175.338 -2.588 RESID 11 (T): CA 57.381 57.381 61.521 -4.140 RESID 11 (T): CB 68.391 68.391 70.471 -2.080 RESID 11 (T): H 7.565 7.565 8.510 -0.945 RESID 12 (Q): N 120.246 120.246 123.533 -3.287 RESID 12 (Q): HA 3.865 3.865 3.967 -0.102 RESID 12 (Q): C 175.328 175.328 177.303 -1.975 RESID 12 (Q): CA 56.052 56.052 60.278 -4.226 RESID 12 (Q): CB 25.333 25.333 28.446 -3.113 RESID 12 (Q): H 8.935 8.935 8.954 -0.019 RESID 13 (D): N 117.843 117.843 118.301 -0.458 RESID 13 (D): HA 4.379 4.379 4.451 -0.072 RESID 13 (D): C 175.696 175.696 178.592 -2.896 RESID 13 (D): CA 54.399 54.399 57.121 -2.722 RESID 13 (D): CB 37.521 37.521 40.322 -2.801 RESID 13 (D): H 8.422 8.422 8.810 -0.388 RESID 14 (L): N 122.835 122.835 121.108 1.727 RESID 14 (L): HA 4.315 4.315 4.255 0.060 RESID 14 (L): C 176.384 176.384 178.072 -1.688 RESID 14 (L): CA 55.413 55.413 57.901 -2.487 RESID 14 (L): CB 38.916 38.916 41.773 -2.857 RESID 14 (L): H 7.653 7.653 7.690 -0.037 RESID 15 (R): N 118.184 118.184 118.918 -0.734 RESID 15 (R): HA 4.089 4.089 4.363 -0.274 RESID 15 (R): C 176.261 176.261 179.180 -2.919 RESID 15 (R): CA 57.573 57.573 59.520 -1.947 RESID 15 (R): CB 27.720 27.720 29.683 -1.964 RESID 15 (R): H 7.844 7.844 8.354 -0.510 RESID 16 (S): N 112.715 112.715 116.100 -3.385 RESID 16 (S): HA 4.140 4.140 4.248 -0.108 RESID 16 (S): C 174.640 174.640 176.643 -2.003 RESID 16 (S): CA 58.907 58.907 61.310 -2.403 RESID 16 (S): CB 60.023 60.023 62.985 -2.962 RESID 16 (S): H 8.439 8.439 8.669 -0.230 RESID 17 (H): N 121.920 121.920 123.320 -1.400 RESID 17 (H): HA 4.536 4.536 4.388 0.148 RESID 17 (H): C 174.763 174.763 177.333 -2.570 RESID 17 (H): CA 56.575 56.575 60.115 -3.540 RESID 17 (H): CB 26.721 26.721 29.964 -3.243 RESID 17 (H): H 8.054 8.054 7.952 0.102 RESID 18 (L): N 121.436 121.436 119.520 1.916 RESID 18 (L): HA 4.033 4.033 4.045 -0.012 RESID 18 (L): C 176.457 176.457 179.168 -2.711 RESID 18 (L): CA 55.367 55.367 57.407 -2.040 RESID 18 (L): CB 37.763 37.763 40.337 -2.574 RESID 18 (L): H 8.293 8.293 8.083 0.210 RESID 19 (V): N 119.696 119.696 119.758 -0.062 RESID 19 (V): HA 3.472 3.472 3.462 0.010 RESID 19 (V): C 175.131 175.131 177.710 -2.579 RESID 19 (V): CA 64.947 64.947 67.302 -2.355 RESID 19 (V): CB 28.784 28.784 31.313 -2.529 RESID 19 (V): H 8.353 8.353 8.243 0.110 RESID 20 (H): N 116.899 116.899 119.444 -2.545 RESID 20 (H): HA 4.276 4.276 4.066 0.210 RESID 20 (H): C 174.567 174.567 177.375 -2.808 RESID 20 (H): CA 56.968 56.968 59.703 -2.735 RESID 20 (H): CB 26.581 26.581 29.900 -3.319 RESID 20 (H): H 7.902 7.902 8.108 -0.206 RESID 21 (K): N 119.225 119.225 119.325 -0.100 RESID 21 (K): HA 3.989 3.989 3.864 0.125 RESID 21 (K): C 176.580 176.580 178.950 -2.370 RESID 21 (K): CA 55.995 55.995 58.379 -2.384 RESID 21 (K): CB 29.017 29.017 31.876 -2.859 RESID 21 (K): H 8.118 8.118 7.782 0.336 RESID 22 (L): N 121.345 121.345 121.152 0.193 RESID 22 (L): HA 3.993 3.993 3.925 0.068 RESID 22 (L): C 175.377 175.377 178.696 -3.319 RESID 22 (L): CA 55.995 55.995 58.408 -2.413 RESID 22 (L): CB 39.665 39.665 41.626 -1.960 RESID 22 (L): H 8.089 8.089 8.369 -0.280 RESID 23 (V): N 117.934 117.934 119.292 -1.358 RESID 23 (V): HA 3.472 3.472 3.606 -0.134 RESID 23 (V): C 174.960 174.960 178.129 -3.169 RESID 23 (V): CA 64.795 64.795 67.069 -2.274 RESID 23 (V): CB 28.782 28.782 31.643 -2.861 RESID 23 (V): H 8.064 8.064 7.946 0.118 RESID 24 (Q): N 116.195 116.195 117.636 -1.441 RESID 24 (Q): HA 4.006 4.006 4.155 -0.149 RESID 24 (Q): C 174.419 174.419 178.179 -3.760 RESID 24 (Q): CA 55.338 55.338 58.393 -3.055 RESID 24 (Q): CB 26.172 26.172 28.168 -1.996 RESID 24 (Q): H 8.031 8.031 7.823 0.208 RESID 25 (A): N 119.206 119.206 121.767 -2.561 RESID 25 (A): HA 4.168 4.168 4.209 -0.041 RESID 25 (A): C 175.549 175.549 179.649 -4.100 RESID 25 (A): CA 51.133 51.133 54.617 -3.484 RESID 25 (A): CB 16.264 16.264 18.679 -2.415 RESID 25 (A): H 7.604 7.604 8.088 -0.484 RESID 26 (I): N 114.074 114.074 117.576 -3.502 RESID 26 (I): HA 3.920 3.920 3.944 -0.024 RESID 26 (I): C 172.529 172.529 175.525 -2.996 RESID 26 (I): CA 60.102 60.102 63.204 -3.102 RESID 26 (I): CB 36.440 36.440 38.856 -2.416 RESID 26 (I): H 7.542 7.542 7.827 -0.285 RESID 27 (F): N 120.068 120.068 119.865 0.203 RESID 27 (F): HA 4.934 4.934 4.904 0.030 RESID 27 (F): CA 52.372 52.372 54.400 -2.028 RESID 27 (F): CB 37.499 37.499 40.466 -2.967 RESID 27 (F): H 8.164 8.164 8.229 -0.065 RESID 28 (P): HA 4.544 4.544 4.469 0.075 RESID 28 (P): C 174.518 174.518 176.943 -2.425 RESID 28 (P): CA 61.110 61.110 62.567 -1.457 RESID 28 (P): CB 29.111 29.111 31.075 -1.964 RESID 29 (T): N 114.499 114.499 118.939 -4.440 RESID 29 (T): HA 4.608 4.608 4.458 0.150 RESID 29 (T): CA 55.840 55.840 60.443 -4.603 RESID 29 (T): CB 67.211 67.211 69.040 -1.829 RESID 29 (T): H 7.930 7.930 8.166 -0.236 RESID 30 (P): HA 4.364 4.364 4.565 -0.201 RESID 30 (P): C 173.437 173.437 176.050 -2.613 RESID 30 (P): CA 60.692 60.692 63.912 -3.220 RESID 30 (P): CB 29.114 29.114 32.430 -3.316 RESID 31 (D): N 120.184 120.184 117.451 2.733 RESID 31 (D): HA 4.949 4.949 4.751 0.198 RESID 31 (D): CA 48.694 48.694 52.358 -3.664 RESID 31 (D): CB 39.143 39.143 43.351 -4.208 RESID 31 (D): H 7.961 7.961 8.012 -0.051 RESID 32 (P): HA 4.272 4.272 4.459 -0.187 RESID 32 (P): C 175.328 175.328 177.510 -2.182 RESID 32 (P): CA 61.901 61.901 64.655 -2.754 RESID 32 (P): CB 29.248 29.248 31.851 -2.603 RESID 33 (A): N 120.566 120.566 121.016 -0.450 RESID 33 (A): HA 4.210 4.210 4.267 -0.057 RESID 33 (A): C 176.187 176.187 179.257 -3.070 RESID 33 (A): CA 50.893 50.893 53.893 -3.000 RESID 33 (A): CB 15.658 15.658 17.784 -2.126 RESID 33 (A): H 8.274 8.274 8.449 -0.175 RESID 34 (A): N 120.927 120.927 121.441 -0.514 RESID 34 (A): HA 4.304 4.304 4.169 0.135 RESID 34 (A): C 175.598 175.598 178.814 -3.216 RESID 34 (A): CA 50.483 50.483 54.031 -3.548 RESID 34 (A): CB 16.254 16.254 18.795 -2.541 RESID 34 (A): H 7.789 7.789 7.576 0.213 RESID 35 (L): N 117.437 117.437 117.655 -0.218 RESID 35 (L): HA 4.208 4.208 4.271 -0.063 RESID 35 (L): C 174.935 174.935 176.996 -2.061 RESID 35 (L): CA 53.227 53.227 55.759 -2.532 RESID 35 (L): CB 40.532 40.532 41.708 -1.176 RESID 35 (L): H 7.631 7.631 7.527 0.104 RESID 36 (K): N 118.675 118.675 116.069 2.606 RESID 36 (K): HA 4.323 4.323 4.515 -0.192 RESID 36 (K): C 173.609 173.609 175.980 -2.371 RESID 36 (K): CA 53.576 53.576 54.976 -1.400 RESID 36 (K): CB 29.871 29.871 33.207 -3.336 RESID 36 (K): H 7.809 7.809 7.496 0.313 RESID 37 (D): N 119.985 119.985 121.699 -1.714 RESID 37 (D): HA 4.609 4.609 4.646 -0.037 RESID 37 (D): C 174.198 174.198 177.205 -3.007 RESID 37 (D): CA 51.455 51.455 53.397 -1.942 RESID 37 (D): CB 39.301 39.301 43.296 -3.995 RESID 37 (D): H 7.844 7.844 7.500 0.344 RESID 38 (R): N 122.013 122.013 120.295 1.718 RESID 38 (R): HA 4.254 4.254 4.065 0.189 RESID 38 (R): C 174.665 174.665 178.117 -3.452 RESID 38 (R): CA 54.613 54.613 58.636 -4.023 RESID 38 (R): CB 27.679 27.679 29.808 -2.130 RESID 38 (R): H 8.467 8.467 8.505 -0.038 RESID 39 (R): N 119.444 119.444 119.849 -0.405 RESID 39 (R): HA 4.205 4.205 4.027 0.178 RESID 39 (R): C 175.721 175.721 177.791 -2.070 RESID 39 (R): CA 55.600 55.600 58.791 -3.191 RESID 39 (R): CB 26.961 26.961 30.013 -3.052 RESID 39 (R): H 8.532 8.532 8.370 0.162 RESID 40 (M): N 118.425 118.425 119.061 -0.636 RESID 40 (M): HA 4.450 4.450 4.096 0.354 RESID 40 (M): C 175.008 175.008 177.190 -2.182 RESID 40 (M): CA 53.438 53.438 58.634 -5.196 RESID 40 (M): CB 28.651 28.651 32.273 -3.622 RESID 40 (M): H 8.196 8.196 7.388 0.808 RESID 41 (E): N 119.303 119.303 118.694 0.609 RESID 41 (E): HA 4.011 4.011 3.886 0.125 RESID 41 (E): C 176.580 176.580 178.753 -2.173 RESID 41 (E): CA 57.107 57.107 59.288 -2.181 RESID 41 (E): CB 26.533 26.533 28.584 -2.051 RESID 41 (E): H 8.244 8.244 8.053 0.191 RESID 42 (N): N 117.737 117.737 119.154 -1.417 RESID 42 (N): HA 4.603 4.603 4.483 0.120 RESID 42 (N): C 174.812 174.812 177.808 -2.996 RESID 42 (N): CA 52.865 52.865 56.067 -3.202 RESID 42 (N): CB 35.088 35.088 38.542 -3.454 RESID 42 (N): H 8.258 8.258 7.558 0.700 RESID 43 (L): N 122.870 122.870 120.596 2.274 RESID 43 (L): HA 4.233 4.233 4.106 0.127 RESID 43 (L): C 175.745 175.745 178.968 -3.223 RESID 43 (L): CA 55.147 55.147 57.873 -2.726 RESID 43 (L): CB 38.933 38.933 41.924 -2.991 RESID 43 (L): H 7.905 7.905 8.090 -0.185 RESID 44 (V): N 119.731 119.731 120.045 -0.314 RESID 44 (V): HA 3.521 3.521 3.800 -0.279 RESID 44 (V): C 174.837 174.837 177.374 -2.537 RESID 44 (V): CA 64.133 64.133 64.858 -0.725 RESID 44 (V): CB 28.830 28.830 31.471 -2.641 RESID 44 (V): H 8.367 8.367 8.635 -0.268 RESID 45 (A): N 120.681 120.681 123.406 -2.725 RESID 45 (A): HA 4.085 4.085 4.036 0.049 RESID 45 (A): C 178.176 178.176 179.204 -1.028 RESID 45 (A): CA 52.667 52.667 55.331 -2.664 RESID 45 (A): CB 15.185 15.185 17.986 -2.801 RESID 45 (A): H 7.887 7.887 8.367 -0.480 RESID 46 (Y): N 120.087 120.087 120.474 -0.387 RESID 46 (Y): HA 4.325 4.325 4.023 0.302 RESID 46 (Y): C 173.977 173.977 177.202 -3.225 RESID 46 (Y): CA 58.207 58.207 61.400 -3.193 RESID 46 (Y): CB 35.345 35.345 38.316 -2.971 RESID 46 (Y): H 7.948 7.948 8.143 -0.195 RESID 47 (A): N 122.205 122.205 121.490 0.715 RESID 47 (A): HA 3.768 3.768 3.611 0.157 RESID 47 (A): C 176.261 176.261 179.315 -3.054 RESID 47 (A): CA 52.425 52.425 55.371 -2.946 RESID 47 (A): CB 17.550 17.550 18.192 -0.642 RESID 47 (A): H 8.554 8.554 8.496 0.058 RESID 48 (K): N 116.038 116.038 118.467 -2.429 RESID 48 (K): HA 4.057 4.057 3.962 0.095 RESID 48 (K): C 177.390 177.390 178.992 -1.602 RESID 48 (K): CA 56.600 56.600 59.848 -3.248 RESID 48 (K): CB 30.002 30.002 32.460 -2.458 RESID 48 (K): H 8.688 8.688 8.410 0.278 RESID 49 (K): N 123.286 123.286 119.823 3.463 RESID 49 (K): HA 4.109 4.109 4.002 0.107 RESID 49 (K): C 176.040 176.040 178.948 -2.908 RESID 49 (K): CA 56.413 56.413 59.510 -3.097 RESID 49 (K): CB 29.309 29.309 31.896 -2.587 RESID 49 (K): H 7.787 7.787 8.020 -0.233 RESID 50 (V): N 119.334 119.334 121.415 -2.081 RESID 50 (V): HA 3.763 3.763 3.535 0.228 RESID 50 (V): C 175.770 175.770 177.844 -2.074 RESID 50 (V): CA 63.103 63.103 67.149 -4.046 RESID 50 (V): CB 28.798 28.798 31.167 -2.369 RESID 50 (V): H 8.138 8.138 8.244 -0.106 RESID 51 (E): N 120.288 120.288 120.151 0.137 RESID 51 (E): HA 3.912 3.912 4.031 -0.119 RESID 51 (E): C 175.942 175.942 179.163 -3.221 RESID 51 (E): CA 58.680 58.680 59.917 -1.237 RESID 51 (E): CB 26.016 26.016 29.364 -3.348 RESID 51 (E): H 8.525 8.525 8.570 -0.045 RESID 52 (G): N 106.799 106.799 106.974 -0.175 RESID 52 (G): C 173.904 173.904 176.202 -2.298 RESID 52 (G): CA 44.610 44.610 47.059 -2.449 RESID 52 (G): H 8.136 8.136 8.528 -0.392 RESID 53 (D): N 122.458 122.458 123.142 -0.684 RESID 53 (D): HA 4.610 4.610 4.469 0.141 RESID 53 (D): C 177.292 177.292 178.578 -1.286 RESID 53 (D): CA 54.276 54.276 57.537 -3.261 RESID 53 (D): CB 37.403 37.403 41.040 -3.637 RESID 53 (D): H 8.216 8.216 7.975 0.241 RESID 54 (M): N 120.917 120.917 116.541 4.376 RESID 54 (M): HA 4.448 4.448 4.370 0.078 RESID 54 (M): C 174.984 174.984 178.618 -3.634 RESID 54 (M): CA 55.931 55.931 58.625 -2.694 RESID 54 (M): CB 29.526 29.526 32.410 -2.884 RESID 54 (M): H 8.160 8.160 8.042 0.118 RESID 55 (Y): N 121.289 121.289 122.142 -0.853 RESID 55 (Y): HA 4.372 4.372 3.967 0.405 RESID 55 (Y): C 175.205 175.205 178.558 -3.353 RESID 55 (Y): CA 59.261 59.261 62.380 -3.119 RESID 55 (Y): CB 36.197 36.197 38.523 -2.326 RESID 55 (Y): H 9.332 9.332 8.777 0.555 RESID 56 (E): N 114.558 114.558 117.309 -2.751 RESID 56 (E): HA 4.303 4.303 4.205 0.098 RESID 56 (E): C 175.500 175.500 177.716 -2.216 RESID 56 (E): CA 55.307 55.307 58.587 -3.280 RESID 56 (E): CB 27.416 27.416 29.293 -1.877 RESID 56 (E): H 8.026 8.026 8.253 -0.227 RESID 57 (S): N 112.751 112.751 113.518 -0.767 RESID 57 (S): HA 4.438 4.438 4.422 0.016 RESID 57 (S): C 172.701 172.701 174.346 -1.645 RESID 57 (S): CA 57.594 57.594 59.364 -1.770 RESID 57 (S): CB 61.623 61.623 63.892 -2.269 RESID 57 (S): H 8.012 8.012 7.835 0.177 RESID 58 (A): N 123.837 123.837 122.350 1.487 RESID 58 (A): HA 4.245 4.245 4.548 -0.303 RESID 58 (A): C 175.377 175.377 175.821 -0.444 RESID 58 (A): CA 50.053 50.053 51.097 -1.044 RESID 58 (A): CB 16.741 16.741 20.466 -3.725 RESID 58 (A): H 8.210 8.210 7.441 0.769 RESID 59 (N): N 117.387 117.387 114.374 3.013 RESID 59 (N): HA 5.111 5.111 4.896 0.215 RESID 59 (N): C 171.375 171.375 173.668 -2.293 RESID 59 (N): CA 50.683 50.683 52.618 -1.935 RESID 59 (N): CB 37.456 37.456 39.805 -2.349 RESID 59 (N): H 9.204 9.204 8.493 0.711 RESID 60 (S): N 111.454 111.454 113.230 -1.776 RESID 60 (S): HA 3.777 3.777 3.884 -0.107 RESID 60 (S): C 169.239 169.239 173.417 -4.178 RESID 60 (S): CA 53.783 53.783 56.443 -2.660 RESID 60 (S): CB 62.290 62.290 66.268 -3.978 RESID 60 (S): H 6.938 6.938 6.914 0.024 RESID 61 (R): N 121.891 121.891 122.482 -0.591 RESID 61 (R): HA 3.264 3.264 3.859 -0.595 RESID 61 (R): C 174.346 174.346 177.150 -2.804 RESID 61 (R): CA 56.196 56.196 59.225 -3.029 RESID 61 (R): CB 27.429 27.429 29.918 -2.489 RESID 61 (R): H 8.712 8.712 8.533 0.179 RESID 62 (D): N 116.930 116.930 119.570 -2.640 RESID 62 (D): HA 4.382 4.382 4.289 0.093 RESID 62 (D): C 176.040 176.040 178.204 -2.164 RESID 62 (D): CA 54.560 54.560 57.523 -2.963 RESID 62 (D): CB 37.727 37.727 40.357 -2.630 RESID 62 (D): H 8.158 8.158 8.581 -0.423 RESID 63 (E): N 121.169 121.169 120.568 0.601 RESID 63 (E): HA 4.020 4.020 4.042 -0.022 RESID 63 (E): C 174.370 174.370 178.044 -3.674 RESID 63 (E): CA 56.967 56.967 59.100 -2.133 RESID 63 (E): H 7.812 7.812 8.368 -0.556 RESID 64 (Y): N 121.536 121.536 121.193 0.343 RESID 64 (Y): HA 4.010 4.010 4.163 -0.153 RESID 64 (Y): C 173.315 173.315 177.724 -4.409 RESID 64 (Y): CA 58.106 58.106 60.847 -2.741 RESID 64 (Y): CB 36.026 36.026 38.129 -2.103 RESID 64 (Y): H 7.380 7.380 8.152 -0.772 RESID 65 (Y): N 115.653 115.653 119.904 -4.251 RESID 65 (Y): HA 3.994 3.994 3.562 0.432 RESID 65 (Y): C 176.089 176.089 177.334 -1.245 RESID 65 (Y): CA 58.106 58.106 61.299 -3.193 RESID 65 (Y): CB 35.063 35.063 37.858 -2.795 RESID 65 (Y): H 8.125 8.125 8.673 -0.548 RESID 66 (H): N 117.920 117.920 118.975 -1.055 RESID 66 (H): HA 4.313 4.313 4.272 0.041 RESID 66 (H): C 174.370 174.370 177.311 -2.941 RESID 66 (H): CA 56.954 56.954 60.439 -3.485 RESID 66 (H): CB 26.053 26.053 30.205 -4.152 RESID 66 (H): H 8.284 8.284 8.014 0.270 RESID 67 (L): N 120.715 120.715 118.909 1.806 RESID 67 (L): HA 4.012 4.012 4.171 -0.159 RESID 67 (L): C 178.004 178.004 178.778 -0.774 RESID 67 (L): CA 55.247 55.247 58.066 -2.819 RESID 67 (L): CB 39.051 39.051 40.861 -1.810 RESID 67 (L): H 9.048 9.048 8.710 0.338 RESID 68 (L): N 120.455 120.455 118.991 1.464 RESID 68 (L): HA 3.877 3.877 4.499 -0.622 RESID 68 (L): C 175.426 175.426 178.698 -3.272 RESID 68 (L): CA 55.107 55.107 57.304 -2.197 RESID 68 (L): CB 39.147 39.147 40.731 -1.584 RESID 68 (L): H 7.854 7.854 8.116 -0.262 RESID 69 (A): N 120.770 120.770 122.660 -1.890 RESID 69 (A): HA 3.897 3.897 3.915 -0.018 RESID 69 (A): C 177.341 177.341 179.900 -2.559 RESID 69 (A): CA 52.600 52.600 55.208 -2.608 RESID 69 (A): CB 15.404 15.404 17.818 -2.414 RESID 69 (A): H 8.151 8.151 8.449 -0.298 RESID 70 (E): N 117.527 117.527 118.423 -0.896 RESID 70 (E): HA 4.067 4.067 3.879 0.188 RESID 70 (E): C 177.931 177.931 179.251 -1.320 RESID 70 (E): CA 56.405 56.405 59.526 -3.121 RESID 70 (E): CB 27.008 27.008 29.568 -2.560 RESID 70 (E): H 8.299 8.299 8.414 -0.115 RESID 71 (K): N 119.753 119.753 119.640 0.113 RESID 71 (K): HA 4.188 4.188 4.229 -0.041 RESID 71 (K): C 174.960 174.960 179.054 -4.094 RESID 71 (K): CA 55.184 55.184 58.859 -3.675 RESID 71 (K): CB 28.987 28.987 31.889 -2.902 RESID 71 (K): H 7.921 7.921 7.894 0.027 RESID 72 (I): N 118.881 118.881 122.061 -3.180 RESID 72 (I): HA 3.511 3.511 3.839 -0.328 RESID 72 (I): C 174.518 174.518 176.631 -2.113 RESID 72 (I): CA 63.283 63.283 64.219 -0.936 RESID 72 (I): CB 35.069 35.069 38.310 -3.241 RESID 72 (I): H 8.239 8.239 8.430 -0.191 RESID 73 (Y): N 118.976 118.976 120.897 -1.921 RESID 73 (Y): HA 4.308 4.308 3.913 0.395 RESID 73 (Y): C 175.672 175.672 176.902 -1.230 RESID 73 (Y): CA 58.207 58.207 62.070 -3.863 RESID 73 (Y): CB 35.287 35.287 38.205 -2.918 RESID 73 (Y): H 7.954 7.954 8.362 -0.408 RESID 74 (K): N 118.853 118.853 118.202 0.651 RESID 74 (K): HA 3.889 3.889 3.876 0.013 RESID 74 (K): C 176.826 176.826 178.734 -1.908 RESID 74 (K): CA 57.000 57.000 59.471 -2.470 RESID 74 (K): CB 29.969 29.969 32.089 -2.119 RESID 74 (K): H 8.227 8.227 8.287 -0.060 RESID 75 (I): N 120.671 120.671 121.745 -1.074 RESID 75 (I): HA 3.795 3.795 3.684 0.111 RESID 75 (I): C 175.131 175.131 177.982 -2.851 RESID 75 (I): CA 62.428 62.428 64.073 -1.645 RESID 75 (I): CB 35.443 35.443 37.595 -2.152 RESID 75 (I): H 8.361 8.361 7.892 0.469 RESID 76 (Q): N 118.685 118.685 118.986 -0.301 RESID 76 (Q): HA 3.996 3.996 3.946 0.050 RESID 76 (Q): C 176.580 176.580 178.577 -1.997 RESID 76 (Q): CA 56.813 56.813 59.194 -2.381 RESID 76 (Q): CB 25.469 25.469 28.728 -3.259 RESID 76 (Q): H 8.369 8.369 8.207 0.162 RESID 77 (K): N 119.639 119.639 118.407 1.232 RESID 77 (K): HA 4.028 4.028 3.990 0.038 RESID 77 (K): C 176.359 176.359 178.862 -2.503 RESID 77 (K): CA 55.760 55.760 59.018 -3.258 RESID 77 (K): CB 29.093 29.093 31.859 -2.766 RESID 77 (K): H 8.205 8.205 7.875 0.330 RESID 78 (E): N 120.496 120.496 121.236 -0.740 RESID 78 (E): HA 4.090 4.090 4.026 0.064 RESID 78 (E): C 176.678 176.678 178.865 -2.187 RESID 78 (E): CA 56.173 56.173 59.478 -3.305 RESID 78 (E): CB 26.691 26.691 29.387 -2.696 RESID 78 (E): H 8.102 8.102 8.101 0.001 RESID 79 (L): N 119.773 119.773 117.516 2.257 RESID 79 (L): HA 4.104 4.104 4.134 -0.030 RESID 79 (L): C 176.850 176.850 179.085 -2.235 RESID 79 (L): CA 54.960 54.960 58.385 -3.425 RESID 79 (L): CB 38.857 38.857 41.101 -2.244 RESID 79 (L): H 8.258 8.258 7.825 0.433 RESID 80 (E): N 120.071 120.071 120.388 -0.317 RESID 80 (E): C 176.285 176.285 178.796 -2.511 RESID 80 (E): H 8.008 8.008 8.113 -0.105 RESID 81 (E): HA 4.107 4.107 4.020 0.087 RESID 81 (E): C 176.065 176.065 179.112 -3.047 RESID 81 (E): CA 56.373 56.373 59.267 -2.894 RESID 81 (E): CB 26.969 26.969 29.354 -2.385 RESID 82 (K): HA 4.174 4.174 4.037 0.137 RESID 82 (K): C 176.261 176.261 178.996 -2.735 RESID 82 (K): CA 55.453 55.453 58.462 -3.009 RESID 82 (K): CB 27.001 27.001 31.985 -4.984 RESID 83 (R): N 119.231 119.231 119.855 -0.624 RESID 83 (R): HA 4.180 4.180 4.185 -0.005 RESID 83 (R): C 175.033 175.033 178.500 -3.467 RESID 83 (R): CA 55.588 55.588 57.767 -2.179 RESID 83 (R): CB 27.996 27.996 30.063 -2.067 RESID 83 (R): H 7.992 7.992 7.747 0.245 RESID 84 (R): N 118.933 118.933 118.859 0.074 RESID 84 (R): HA 4.263 4.263 4.167 0.096 RESID 84 (R): C 174.321 174.321 176.742 -2.421 RESID 84 (R): CA 54.578 54.578 58.343 -3.765 RESID 84 (R): CB 28.051 28.051 31.114 -3.063 RESID 84 (R): H 7.934 7.934 8.319 -0.385 RESID 85 (S): N 115.135 115.135 113.282 1.853 RESID 85 (S): HA 4.444 4.444 4.656 -0.212 RESID 85 (S): C 171.547 171.547 173.270 -1.723 RESID 85 (S): CA 56.279 56.279 58.824 -2.545 RESID 85 (S): CB 60.910 60.910 63.926 -3.016 RESID 85 (S): H 7.992 7.992 8.064 -0.072 RESID 86 (R): N 122.081 122.081 120.169 1.912 RESID 86 (R): HA 4.430 4.430 4.388 0.042 RESID 86 (R): C 172.480 172.480 174.776 -2.296 RESID 86 (R): CA 53.280 53.280 56.601 -3.321 RESID 86 (R): CB 27.876 27.876 30.895 -3.019 RESID 86 (R): H 7.945 7.945 8.427 -0.482 N HA C CA CB H RESID 3 (R): -3.143 0.134 -2.035 -2.336 -2.548 -0.089 RESID 4 (K): -4.125 -0.229 -1.524 -3.524 -2.371 -0.309 RESID 5 (G): -0.871 ----- -1.844 -2.091 ----- -0.293 RESID 6 (W): -2.659 0.011 -2.493 -1.562 -2.527 0.056 RESID 7 (H): 2.000 -0.589 -2.017 -4.583 -1.707 -0.656 RESID 8 (E): -0.044 -0.086 -2.407 -0.903 -2.600 0.164 RESID 9 (H): -2.804 0.220 -4.013 -4.919 -3.993 -0.460 RESID 10 (V): -0.688 0.245 -3.222 -1.990 -2.320 -0.041 RESID 11 (T): -8.293 0.039 -2.588 -4.140 -2.080 -0.945 RESID 12 (Q): -3.287 -0.102 -1.975 -4.226 -3.113 -0.019 RESID 13 (D): -0.458 -0.072 -2.896 -2.722 -2.801 -0.388 RESID 14 (L): 1.727 0.060 -1.688 -2.487 -2.857 -0.037 RESID 15 (R): -0.734 -0.274 -2.919 -1.947 -1.964 -0.510 RESID 16 (S): -3.385 -0.108 -2.003 -2.403 -2.962 -0.230 RESID 17 (H): -1.400 0.148 -2.570 -3.540 -3.243 0.102 RESID 18 (L): 1.916 -0.012 -2.711 -2.040 -2.574 0.210 RESID 19 (V): -0.062 0.010 -2.579 -2.355 -2.529 0.110 RESID 20 (H): -2.545 0.210 -2.808 -2.735 -3.319 -0.206 RESID 21 (K): -0.100 0.125 -2.370 -2.384 -2.859 0.336 RESID 22 (L): 0.193 0.068 -3.319 -2.413 -1.960 -0.280 RESID 23 (V): -1.358 -0.134 -3.169 -2.274 -2.861 0.118 RESID 24 (Q): -1.441 -0.149 -3.760 -3.055 -1.996 0.208 RESID 25 (A): -2.561 -0.041 -4.100 -3.484 -2.415 -0.484 RESID 26 (I): -3.502 -0.024 -2.996 -3.102 -2.416 -0.285 RESID 27 (F): 0.203 0.030 ----- -2.028 -2.967 -0.065 RESID 28 (P): ----- 0.075 -2.425 -1.457 -1.964 ----- RESID 29 (T): -4.440 0.150 ----- -4.603 -1.829 -0.236 RESID 30 (P): ----- -0.201 -2.613 -3.220 -3.316 ----- RESID 31 (D): 2.733 0.198 ----- -3.664 -4.208 -0.051 RESID 32 (P): ----- -0.187 -2.182 -2.754 -2.603 ----- RESID 33 (A): -0.450 -0.057 -3.070 -3.000 -2.126 -0.175 RESID 34 (A): -0.514 0.135 -3.216 -3.548 -2.541 0.213 RESID 35 (L): -0.218 -0.063 -2.061 -2.532 -1.176 0.104 RESID 36 (K): 2.606 -0.192 -2.371 -1.400 -3.336 0.313 RESID 37 (D): -1.714 -0.037 -3.007 -1.942 -3.995 0.344 RESID 38 (R): 1.718 0.189 -3.452 -4.023 -2.130 -0.038 RESID 39 (R): -0.405 0.178 -2.070 -3.191 -3.052 0.162 RESID 40 (M): -0.636 0.354 -2.182 -5.196 -3.622 0.808 RESID 41 (E): 0.609 0.125 -2.173 -2.181 -2.051 0.191 RESID 42 (N): -1.417 0.120 -2.996 -3.202 -3.454 0.700 RESID 43 (L): 2.274 0.127 -3.223 -2.726 -2.991 -0.185 RESID 44 (V): -0.314 -0.279 -2.537 -0.725 -2.641 -0.268 RESID 45 (A): -2.725 0.049 -1.028 -2.664 -2.801 -0.480 RESID 46 (Y): -0.387 0.302 -3.225 -3.193 -2.971 -0.195 RESID 47 (A): 0.715 0.157 -3.054 -2.946 -0.642 0.058 RESID 48 (K): -2.429 0.095 -1.602 -3.248 -2.458 0.278 RESID 49 (K): 3.463 0.107 -2.908 -3.097 -2.587 -0.233 RESID 50 (V): -2.081 0.228 -2.074 -4.046 -2.369 -0.106 RESID 51 (E): 0.137 -0.119 -3.221 -1.237 -3.348 -0.045 RESID 52 (G): -0.175 ----- -2.298 -2.449 ----- -0.392 RESID 53 (D): -0.684 0.141 -1.286 -3.261 -3.637 0.241 RESID 54 (M): 4.376 0.078 -3.634 -2.694 -2.884 0.118 RESID 55 (Y): -0.853 0.405 -3.353 -3.119 -2.326 0.555 RESID 56 (E): -2.751 0.098 -2.216 -3.280 -1.877 -0.227 RESID 57 (S): -0.767 0.016 -1.645 -1.770 -2.269 0.177 RESID 58 (A): 1.487 -0.303 -0.444 -1.044 -3.725 0.769 RESID 59 (N): 3.013 0.215 -2.293 -1.935 -2.349 0.711 RESID 60 (S): -1.776 -0.107 -4.178 -2.660 -3.978 0.024 RESID 61 (R): -0.591 -0.595 -2.804 -3.029 -2.489 0.179 RESID 62 (D): -2.640 0.093 -2.164 -2.963 -2.630 -0.423 RESID 63 (E): 0.601 -0.022 -3.674 -2.133 ----- -0.556 RESID 64 (Y): 0.343 -0.153 -4.409 -2.741 -2.103 -0.772 RESID 65 (Y): -4.251 0.432 -1.245 -3.193 -2.795 -0.548 RESID 66 (H): -1.055 0.041 -2.941 -3.485 -4.152 0.270 RESID 67 (L): 1.806 -0.159 -0.774 -2.819 -1.810 0.338 RESID 68 (L): 1.464 -0.622 -3.272 -2.197 -1.584 -0.262 RESID 69 (A): -1.890 -0.018 -2.559 -2.608 -2.414 -0.298 RESID 70 (E): -0.896 0.188 -1.320 -3.121 -2.560 -0.115 RESID 71 (K): 0.113 -0.041 -4.094 -3.675 -2.902 0.027 RESID 72 (I): -3.180 -0.328 -2.113 -0.936 -3.241 -0.191 RESID 73 (Y): -1.921 0.395 -1.230 -3.863 -2.918 -0.408 RESID 74 (K): 0.651 0.013 -1.908 -2.470 -2.119 -0.060 RESID 75 (I): -1.074 0.111 -2.851 -1.645 -2.152 0.469 RESID 76 (Q): -0.301 0.050 -1.997 -2.381 -3.259 0.162 RESID 77 (K): 1.232 0.038 -2.503 -3.258 -2.766 0.330 RESID 78 (E): -0.740 0.064 -2.187 -3.305 -2.696 0.001 RESID 79 (L): 2.257 -0.030 -2.235 -3.425 -2.244 0.433 RESID 80 (E): -0.317 ----- -2.511 ----- ----- -0.105 RESID 81 (E): ----- 0.087 -3.047 -2.894 -2.385 ----- RESID 82 (K): ----- 0.137 -2.735 -3.009 -4.984 ----- RESID 83 (R): -0.624 -0.005 -3.467 -2.179 -2.067 0.245 RESID 84 (R): 0.074 0.096 -2.421 -3.765 -3.063 -0.385 RESID 85 (S): 1.853 -0.212 -1.723 -2.545 -3.016 -0.072 RESID 86 (R): 1.912 0.042 -2.296 -3.321 -3.019 -0.482 DATA CS_STAT_INFO N RMS: 2.157 ppm Count: 80 Average Difference: 0.610 +/- 2.082 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 86 Average Difference: -0.018 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 2.665 ppm Count: 82 Average Difference: 2.547 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 2.939 ppm Count: 84 Average Difference: 2.803 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 2.774 ppm Count: 81 Average Difference: 2.684 +/- 0.707 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 80 Average Difference: 0.037 +/- 0.348 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 118.898 0.686 RESID 2 (V): HA 4.209 4.209 4.463 -0.254 RESID 2 (V): C 173.265 173.265 175.392 -2.127 RESID 2 (V): CA 59.306 59.306 61.332 -2.026 RESID 2 (V): CB 30.293 30.293 32.699 -2.406 RESID 2 (V): H 8.548 8.548 8.619 -0.071 RESID 3 (R): N 125.487 125.487 125.524 -0.037 RESID 3 (R): HA 4.426 4.426 4.211 0.215 RESID 3 (R): C 173.364 173.364 175.018 -1.654 RESID 3 (R): CA 53.333 53.333 55.258 -1.925 RESID 3 (R): CB 28.043 28.043 29.566 -1.523 RESID 3 (R): H 8.544 8.544 8.291 0.253 RESID 4 (K): N 122.802 122.802 125.323 -2.521 RESID 4 (K): HA 4.322 4.322 4.414 -0.092 RESID 4 (K): C 174.886 174.886 177.286 -2.400 RESID 4 (K): CA 51.775 51.775 55.024 -3.249 RESID 4 (K): CB 30.974 30.974 34.413 -3.439 RESID 4 (K): H 8.078 8.078 8.032 0.046 RESID 5 (G): N 112.276 112.276 113.278 -1.002 RESID 5 (G): C 173.904 173.904 175.802 -1.898 RESID 5 (G): CA 44.723 44.723 47.350 -2.627 RESID 5 (G): H 8.757 8.757 9.104 -0.347 RESID 6 (W): N 118.654 118.654 120.759 -2.105 RESID 6 (W): HA 4.554 4.554 4.907 -0.353 RESID 6 (W): C 175.181 175.181 177.662 -2.481 RESID 6 (W): CA 55.224 55.224 56.579 -1.355 RESID 6 (W): CB 25.139 25.139 27.631 -2.492 RESID 6 (W): H 7.960 7.960 8.145 -0.185 RESID 7 (H): N 119.803 119.803 118.585 1.218 RESID 7 (H): HA 3.553 3.553 4.140 -0.587 RESID 7 (H): C 174.217 174.217 177.252 -3.035 RESID 7 (H): CA 53.862 53.862 58.662 -4.800 RESID 7 (H): CB 27.385 27.385 28.947 -1.562 RESID 7 (H): H 6.987 6.987 8.103 -1.116 RESID 8 (E): N 116.366 116.366 120.008 -3.642 RESID 8 (E): HA 4.012 4.012 3.886 0.126 RESID 8 (E): C 174.029 174.029 177.395 -3.366 RESID 8 (E): CA 55.341 55.341 58.134 -2.793 RESID 8 (E): CB 26.724 26.724 29.087 -2.363 RESID 8 (E): H 7.632 7.632 7.623 0.009 RESID 9 (H): N 113.514 113.514 116.472 -2.958 RESID 9 (H): HA 4.914 4.914 4.801 0.113 RESID 9 (H): C 171.776 171.776 173.868 -2.092 RESID 9 (H): CA 52.450 52.450 56.282 -3.832 RESID 9 (H): CB 28.127 28.127 30.976 -2.849 RESID 9 (H): H 7.566 7.566 8.022 -0.456 RESID 10 (V): N 120.591 120.591 121.032 -0.441 RESID 10 (V): HA 4.578 4.578 4.460 0.118 RESID 10 (V): C 171.768 171.768 174.428 -2.660 RESID 10 (V): CA 59.230 59.230 60.577 -1.347 RESID 10 (V): CB 30.654 30.654 33.592 -2.938 RESID 10 (V): H 7.546 7.546 7.286 0.260 RESID 11 (T): N 115.204 115.204 119.274 -4.070 RESID 11 (T): HA 4.624 4.624 4.723 -0.099 RESID 11 (T): C 172.750 172.750 175.240 -2.490 RESID 11 (T): CA 57.381 57.381 60.440 -3.059 RESID 11 (T): CB 68.391 68.391 70.510 -2.119 RESID 11 (T): H 7.565 7.565 8.203 -0.638 RESID 12 (Q): N 120.246 120.246 121.211 -0.965 RESID 12 (Q): HA 3.865 3.865 3.975 -0.110 RESID 12 (Q): C 175.328 175.328 177.542 -2.214 RESID 12 (Q): CA 56.052 56.052 60.491 -4.439 RESID 12 (Q): CB 25.333 25.333 28.429 -3.096 RESID 12 (Q): H 8.935 8.935 8.893 0.042 RESID 13 (D): N 117.843 117.843 118.026 -0.183 RESID 13 (D): HA 4.379 4.379 4.411 -0.032 RESID 13 (D): C 175.696 175.696 178.448 -2.752 RESID 13 (D): CA 54.399 54.399 56.905 -2.506 RESID 13 (D): CB 37.521 37.521 39.914 -2.393 RESID 13 (D): H 8.422 8.422 8.812 -0.390 RESID 14 (L): N 122.835 122.835 121.958 0.877 RESID 14 (L): HA 4.315 4.315 4.270 0.045 RESID 14 (L): C 176.384 176.384 178.477 -2.093 RESID 14 (L): CA 55.413 55.413 57.643 -2.230 RESID 14 (L): CB 38.916 38.916 41.995 -3.079 RESID 14 (L): H 7.653 7.653 7.562 0.091 RESID 15 (R): N 118.184 118.184 119.083 -0.899 RESID 15 (R): HA 4.089 4.089 4.443 -0.354 RESID 15 (R): C 176.261 176.261 179.156 -2.895 RESID 15 (R): CA 57.573 57.573 59.143 -1.570 RESID 15 (R): CB 27.720 27.720 29.587 -1.867 RESID 15 (R): H 7.844 7.844 8.289 -0.445 RESID 16 (S): N 112.715 112.715 115.060 -2.345 RESID 16 (S): HA 4.140 4.140 4.299 -0.159 RESID 16 (S): C 174.640 174.640 176.651 -2.011 RESID 16 (S): CA 58.907 58.907 61.146 -2.239 RESID 16 (S): CB 60.023 60.023 63.120 -3.096 RESID 16 (S): H 8.439 8.439 8.856 -0.417 RESID 17 (H): N 121.920 121.920 122.933 -1.013 RESID 17 (H): HA 4.536 4.536 4.383 0.153 RESID 17 (H): C 174.763 174.763 177.519 -2.756 RESID 17 (H): CA 56.575 56.575 60.160 -3.585 RESID 17 (H): CB 26.721 26.721 29.925 -3.204 RESID 17 (H): H 8.054 8.054 7.993 0.061 RESID 18 (L): N 121.436 121.436 120.137 1.299 RESID 18 (L): HA 4.033 4.033 4.096 -0.063 RESID 18 (L): C 176.457 176.457 178.999 -2.542 RESID 18 (L): CA 55.367 55.367 57.696 -2.329 RESID 18 (L): CB 37.763 37.763 40.977 -3.215 RESID 18 (L): H 8.293 8.293 8.135 0.158 RESID 19 (V): N 119.696 119.696 119.773 -0.077 RESID 19 (V): HA 3.472 3.472 3.580 -0.108 RESID 19 (V): C 175.131 175.131 177.642 -2.511 RESID 19 (V): CA 64.947 64.947 67.546 -2.599 RESID 19 (V): CB 28.784 28.784 31.208 -2.424 RESID 19 (V): H 8.353 8.353 8.450 -0.097 RESID 20 (H): N 116.899 116.899 119.815 -2.916 RESID 20 (H): HA 4.276 4.276 4.100 0.176 RESID 20 (H): C 174.567 174.567 177.335 -2.768 RESID 20 (H): CA 56.968 56.968 60.434 -3.466 RESID 20 (H): CB 26.581 26.581 29.910 -3.329 RESID 20 (H): H 7.902 7.902 8.004 -0.102 RESID 21 (K): N 119.225 119.225 119.790 -0.565 RESID 21 (K): HA 3.989 3.989 4.039 -0.050 RESID 21 (K): C 176.580 176.580 179.016 -2.436 RESID 21 (K): CA 55.995 55.995 58.791 -2.796 RESID 21 (K): CB 29.017 29.017 32.072 -3.055 RESID 21 (K): H 8.118 8.118 7.907 0.211 RESID 22 (L): N 121.345 121.345 120.840 0.505 RESID 22 (L): HA 3.993 3.993 3.926 0.067 RESID 22 (L): C 175.377 175.377 178.693 -3.316 RESID 22 (L): CA 55.995 55.995 58.348 -2.353 RESID 22 (L): CB 39.665 39.665 41.687 -2.022 RESID 22 (L): H 8.089 8.089 8.376 -0.287 RESID 23 (V): N 117.934 117.934 119.248 -1.314 RESID 23 (V): HA 3.472 3.472 3.569 -0.097 RESID 23 (V): C 174.960 174.960 178.064 -3.104 RESID 23 (V): CA 64.795 64.795 66.990 -2.195 RESID 23 (V): CB 28.782 28.782 31.548 -2.766 RESID 23 (V): H 8.064 8.064 8.213 -0.149 RESID 24 (Q): N 116.195 116.195 117.800 -1.605 RESID 24 (Q): HA 4.006 4.006 4.248 -0.242 RESID 24 (Q): C 174.419 174.419 178.216 -3.797 RESID 24 (Q): CA 55.338 55.338 58.559 -3.220 RESID 24 (Q): CB 26.172 26.172 28.527 -2.355 RESID 24 (Q): H 8.031 8.031 8.048 -0.017 RESID 25 (A): N 119.206 119.206 122.294 -3.088 RESID 25 (A): HA 4.168 4.168 4.194 -0.026 RESID 25 (A): C 175.549 175.549 179.422 -3.873 RESID 25 (A): CA 51.133 51.133 54.705 -3.572 RESID 25 (A): CB 16.264 16.264 18.695 -2.431 RESID 25 (A): H 7.604 7.604 8.196 -0.592 RESID 26 (I): N 114.074 114.074 117.587 -3.513 RESID 26 (I): HA 3.920 3.920 3.921 -0.001 RESID 26 (I): C 172.529 172.529 175.298 -2.769 RESID 26 (I): CA 60.102 60.102 63.074 -2.972 RESID 26 (I): CB 36.440 36.440 38.766 -2.325 RESID 26 (I): H 7.542 7.542 7.884 -0.342 RESID 27 (F): N 120.068 120.068 121.608 -1.540 RESID 27 (F): HA 4.934 4.934 4.992 -0.058 RESID 27 (F): CA 52.372 52.372 53.610 -1.238 RESID 27 (F): CB 37.499 37.499 40.154 -2.655 RESID 27 (F): H 8.164 8.164 8.309 -0.145 RESID 28 (P): HA 4.544 4.544 4.408 0.136 RESID 28 (P): C 174.518 174.518 176.167 -1.649 RESID 28 (P): CA 61.110 61.110 62.908 -1.798 RESID 28 (P): CB 29.111 29.111 31.651 -2.539 RESID 29 (T): N 114.499 114.499 118.286 -3.787 RESID 29 (T): HA 4.608 4.608 4.372 0.236 RESID 29 (T): CA 55.840 55.840 59.122 -3.282 RESID 29 (T): CB 67.211 67.211 68.890 -1.679 RESID 29 (T): H 7.930 7.930 8.047 -0.117 RESID 30 (P): HA 4.364 4.364 4.469 -0.105 RESID 30 (P): C 173.437 173.437 175.981 -2.544 RESID 30 (P): CA 60.692 60.692 64.043 -3.352 RESID 30 (P): CB 29.114 29.114 32.005 -2.891 RESID 31 (D): N 120.184 120.184 116.395 3.789 RESID 31 (D): HA 4.949 4.949 4.763 0.186 RESID 31 (D): CA 48.694 48.694 52.127 -3.433 RESID 31 (D): CB 39.143 39.143 42.278 -3.135 RESID 31 (D): H 7.961 7.961 7.869 0.092 RESID 32 (P): HA 4.272 4.272 4.352 -0.080 RESID 32 (P): C 175.328 175.328 177.217 -1.889 RESID 32 (P): CA 61.901 61.901 64.695 -2.794 RESID 32 (P): CB 29.248 29.248 31.945 -2.696 RESID 33 (A): N 120.566 120.566 120.438 0.128 RESID 33 (A): HA 4.210 4.210 4.316 -0.106 RESID 33 (A): C 176.187 176.187 179.075 -2.888 RESID 33 (A): CA 50.893 50.893 53.834 -2.941 RESID 33 (A): CB 15.658 15.658 18.067 -2.409 RESID 33 (A): H 8.274 8.274 8.978 -0.704 RESID 34 (A): N 120.927 120.927 120.951 -0.024 RESID 34 (A): HA 4.304 4.304 4.334 -0.030 RESID 34 (A): C 175.598 175.598 178.569 -2.971 RESID 34 (A): CA 50.483 50.483 53.775 -3.292 RESID 34 (A): CB 16.254 16.254 18.852 -2.598 RESID 34 (A): H 7.789 7.789 7.703 0.086 RESID 35 (L): N 117.437 117.437 118.640 -1.203 RESID 35 (L): HA 4.208 4.208 4.238 -0.030 RESID 35 (L): C 174.935 174.935 176.843 -1.908 RESID 35 (L): CA 53.227 53.227 55.672 -2.445 RESID 35 (L): CB 40.532 40.532 41.413 -0.881 RESID 35 (L): H 7.631 7.631 7.532 0.099 RESID 36 (K): N 118.675 118.675 116.627 2.048 RESID 36 (K): HA 4.323 4.323 4.498 -0.175 RESID 36 (K): C 173.609 173.609 176.098 -2.489 RESID 36 (K): CA 53.576 53.576 55.019 -1.442 RESID 36 (K): CB 29.871 29.871 33.162 -3.291 RESID 36 (K): H 7.809 7.809 7.395 0.414 RESID 37 (D): N 119.985 119.985 121.827 -1.842 RESID 37 (D): HA 4.609 4.609 4.570 0.039 RESID 37 (D): C 174.198 174.198 177.230 -3.032 RESID 37 (D): CA 51.455 51.455 53.452 -1.997 RESID 37 (D): CB 39.301 39.301 43.138 -3.837 RESID 37 (D): H 7.844 7.844 7.490 0.354 RESID 38 (R): N 122.013 122.013 120.588 1.425 RESID 38 (R): HA 4.254 4.254 4.053 0.201 RESID 38 (R): C 174.665 174.665 178.156 -3.491 RESID 38 (R): CA 54.613 54.613 58.351 -3.738 RESID 38 (R): CB 27.679 27.679 29.803 -2.124 RESID 38 (R): H 8.467 8.467 8.497 -0.030 RESID 39 (R): N 119.444 119.444 119.960 -0.516 RESID 39 (R): HA 4.205 4.205 4.086 0.119 RESID 39 (R): C 175.721 175.721 177.658 -1.937 RESID 39 (R): CA 55.600 55.600 58.366 -2.766 RESID 39 (R): CB 26.961 26.961 30.050 -3.089 RESID 39 (R): H 8.532 8.532 8.771 -0.239 RESID 40 (M): N 118.425 118.425 119.211 -0.786 RESID 40 (M): HA 4.450 4.450 4.027 0.423 RESID 40 (M): C 175.008 175.008 177.009 -2.001 RESID 40 (M): CA 53.438 53.438 57.804 -4.366 RESID 40 (M): CB 28.651 28.651 31.985 -3.334 RESID 40 (M): H 8.196 8.196 7.461 0.735 RESID 41 (E): N 119.303 119.303 118.401 0.902 RESID 41 (E): HA 4.011 4.011 3.895 0.116 RESID 41 (E): C 176.580 176.580 178.870 -2.290 RESID 41 (E): CA 57.107 57.107 59.132 -2.025 RESID 41 (E): CB 26.533 26.533 28.524 -1.991 RESID 41 (E): H 8.244 8.244 8.057 0.187 RESID 42 (N): N 117.737 117.737 119.220 -1.483 RESID 42 (N): HA 4.603 4.603 4.497 0.106 RESID 42 (N): C 174.812 174.812 177.618 -2.806 RESID 42 (N): CA 52.865 52.865 56.056 -3.191 RESID 42 (N): CB 35.088 35.088 38.601 -3.513 RESID 42 (N): H 8.258 8.258 7.514 0.744 RESID 43 (L): N 122.870 122.870 120.696 2.174 RESID 43 (L): HA 4.233 4.233 4.087 0.146 RESID 43 (L): C 175.745 175.745 179.046 -3.301 RESID 43 (L): CA 55.147 55.147 57.985 -2.838 RESID 43 (L): CB 38.933 38.933 41.903 -2.970 RESID 43 (L): H 7.905 7.905 8.068 -0.163 RESID 44 (V): N 119.731 119.731 119.314 0.417 RESID 44 (V): HA 3.521 3.521 3.797 -0.276 RESID 44 (V): C 174.837 174.837 177.318 -2.481 RESID 44 (V): CA 64.133 64.133 64.706 -0.573 RESID 44 (V): CB 28.830 28.830 31.384 -2.554 RESID 44 (V): H 8.367 8.367 8.652 -0.285 RESID 45 (A): N 120.681 120.681 123.942 -3.261 RESID 45 (A): HA 4.085 4.085 4.007 0.078 RESID 45 (A): C 178.176 178.176 179.169 -0.993 RESID 45 (A): CA 52.667 52.667 55.390 -2.723 RESID 45 (A): CB 15.185 15.185 17.867 -2.682 RESID 45 (A): H 7.887 7.887 7.890 -0.003 RESID 46 (Y): N 120.087 120.087 120.338 -0.251 RESID 46 (Y): HA 4.325 4.325 4.002 0.323 RESID 46 (Y): C 173.977 173.977 177.304 -3.327 RESID 46 (Y): CA 58.207 58.207 61.433 -3.226 RESID 46 (Y): CB 35.345 35.345 38.352 -3.007 RESID 46 (Y): H 7.948 7.948 8.097 -0.149 RESID 47 (A): N 122.205 122.205 121.540 0.665 RESID 47 (A): HA 3.768 3.768 3.703 0.065 RESID 47 (A): C 176.261 176.261 179.244 -2.983 RESID 47 (A): CA 52.425 52.425 55.473 -3.048 RESID 47 (A): CB 17.550 17.550 18.191 -0.641 RESID 47 (A): H 8.554 8.554 8.548 0.006 RESID 48 (K): N 116.038 116.038 118.629 -2.591 RESID 48 (K): HA 4.057 4.057 3.954 0.103 RESID 48 (K): C 177.390 177.390 179.071 -1.681 RESID 48 (K): CA 56.600 56.600 59.822 -3.222 RESID 48 (K): CB 30.002 30.002 32.467 -2.465 RESID 48 (K): H 8.688 8.688 8.367 0.321 RESID 49 (K): N 123.286 123.286 119.768 3.518 RESID 49 (K): HA 4.109 4.109 4.015 0.094 RESID 49 (K): C 176.040 176.040 178.999 -2.959 RESID 49 (K): CA 56.413 56.413 59.324 -2.911 RESID 49 (K): CB 29.309 29.309 32.040 -2.731 RESID 49 (K): H 7.787 7.787 8.101 -0.314 RESID 50 (V): N 119.334 119.334 121.105 -1.771 RESID 50 (V): HA 3.763 3.763 3.496 0.267 RESID 50 (V): C 175.770 175.770 177.832 -2.062 RESID 50 (V): CA 63.103 63.103 66.794 -3.691 RESID 50 (V): CB 28.798 28.798 31.332 -2.534 RESID 50 (V): H 8.138 8.138 8.042 0.096 RESID 51 (E): N 120.288 120.288 120.053 0.235 RESID 51 (E): HA 3.912 3.912 4.074 -0.162 RESID 51 (E): C 175.942 175.942 179.246 -3.304 RESID 51 (E): CA 58.680 58.680 59.770 -1.090 RESID 51 (E): CB 26.016 26.016 29.313 -3.297 RESID 51 (E): H 8.525 8.525 8.528 -0.003 RESID 52 (G): N 106.799 106.799 107.128 -0.329 RESID 52 (G): C 173.904 173.904 176.078 -2.174 RESID 52 (G): CA 44.610 44.610 47.243 -2.633 RESID 52 (G): H 8.136 8.136 8.448 -0.312 RESID 53 (D): N 122.458 122.458 122.735 -0.277 RESID 53 (D): HA 4.610 4.610 4.406 0.204 RESID 53 (D): C 177.292 177.292 178.793 -1.501 RESID 53 (D): CA 54.276 54.276 57.480 -3.204 RESID 53 (D): CB 37.403 37.403 41.025 -3.622 RESID 53 (D): H 8.216 8.216 7.921 0.295 RESID 54 (M): N 120.917 120.917 117.657 3.260 RESID 54 (M): HA 4.448 4.448 4.309 0.139 RESID 54 (M): C 174.984 174.984 178.554 -3.570 RESID 54 (M): CA 55.931 55.931 58.930 -2.999 RESID 54 (M): CB 29.526 29.526 32.284 -2.758 RESID 54 (M): H 8.160 8.160 8.046 0.114 RESID 55 (Y): N 121.289 121.289 121.850 -0.561 RESID 55 (Y): HA 4.372 4.372 3.952 0.420 RESID 55 (Y): C 175.205 175.205 178.142 -2.937 RESID 55 (Y): CA 59.261 59.261 61.966 -2.705 RESID 55 (Y): CB 36.197 36.197 38.554 -2.357 RESID 55 (Y): H 9.332 9.332 8.778 0.554 RESID 56 (E): N 114.558 114.558 116.219 -1.661 RESID 56 (E): HA 4.303 4.303 4.186 0.117 RESID 56 (E): C 175.500 175.500 177.072 -1.572 RESID 56 (E): CA 55.307 55.307 58.432 -3.125 RESID 56 (E): CB 27.416 27.416 29.959 -2.543 RESID 56 (E): H 8.026 8.026 8.329 -0.303 RESID 57 (S): N 112.751 112.751 114.053 -1.302 RESID 57 (S): HA 4.438 4.438 4.430 0.008 RESID 57 (S): C 172.701 172.701 174.303 -1.602 RESID 57 (S): CA 57.594 57.594 59.887 -2.293 RESID 57 (S): CB 61.623 61.623 63.806 -2.183 RESID 57 (S): H 8.012 8.012 7.831 0.181 RESID 58 (A): N 123.837 123.837 122.542 1.295 RESID 58 (A): HA 4.245 4.245 4.589 -0.344 RESID 58 (A): C 175.377 175.377 176.352 -0.975 RESID 58 (A): CA 50.053 50.053 50.800 -0.747 RESID 58 (A): CB 16.741 16.741 20.801 -4.060 RESID 58 (A): H 8.210 8.210 7.526 0.684 RESID 59 (N): N 117.387 117.387 116.835 0.552 RESID 59 (N): HA 5.111 5.111 4.854 0.257 RESID 59 (N): C 171.375 171.375 173.349 -1.974 RESID 59 (N): CA 50.683 50.683 53.324 -2.641 RESID 59 (N): CB 37.456 37.456 39.529 -2.073 RESID 59 (N): H 9.204 9.204 8.993 0.211 RESID 60 (S): N 111.454 111.454 111.475 -0.021 RESID 60 (S): HA 3.777 3.777 3.529 0.248 RESID 60 (S): C 169.239 169.239 173.644 -4.405 RESID 60 (S): CA 53.783 53.783 56.027 -2.244 RESID 60 (S): CB 62.290 62.290 65.920 -3.630 RESID 60 (S): H 6.938 6.938 6.616 0.322 RESID 61 (R): N 121.891 121.891 121.883 0.008 RESID 61 (R): HA 3.264 3.264 4.199 -0.935 RESID 61 (R): C 174.346 174.346 177.443 -3.097 RESID 61 (R): CA 56.196 56.196 58.829 -2.633 RESID 61 (R): CB 27.429 27.429 29.684 -2.255 RESID 61 (R): H 8.712 8.712 8.788 -0.076 RESID 62 (D): N 116.930 116.930 119.478 -2.548 RESID 62 (D): HA 4.382 4.382 4.303 0.079 RESID 62 (D): C 176.040 176.040 178.063 -2.023 RESID 62 (D): CA 54.560 54.560 57.999 -3.439 RESID 62 (D): CB 37.727 37.727 40.456 -2.728 RESID 62 (D): H 8.158 8.158 8.472 -0.314 RESID 63 (E): N 121.169 121.169 121.192 -0.023 RESID 63 (E): HA 4.020 4.020 3.987 0.033 RESID 63 (E): C 174.370 174.370 178.352 -3.982 RESID 63 (E): CA 56.967 56.967 59.342 -2.375 RESID 63 (E): H 7.812 7.812 7.574 0.238 RESID 64 (Y): N 121.536 121.536 120.495 1.041 RESID 64 (Y): HA 4.010 4.010 4.151 -0.141 RESID 64 (Y): C 173.315 173.315 177.627 -4.312 RESID 64 (Y): CA 58.106 58.106 60.896 -2.790 RESID 64 (Y): CB 36.026 36.026 38.257 -2.231 RESID 64 (Y): H 7.380 7.380 8.141 -0.761 RESID 65 (Y): N 115.653 115.653 120.137 -4.484 RESID 65 (Y): HA 3.994 3.994 3.556 0.438 RESID 65 (Y): C 176.089 176.089 177.422 -1.333 RESID 65 (Y): CA 58.106 58.106 60.461 -2.355 RESID 65 (Y): CB 35.063 35.063 37.857 -2.794 RESID 65 (Y): H 8.125 8.125 8.548 -0.423 RESID 66 (H): N 117.920 117.920 119.330 -1.410 RESID 66 (H): HA 4.313 4.313 4.343 -0.030 RESID 66 (H): C 174.370 174.370 177.645 -3.275 RESID 66 (H): CA 56.954 56.954 60.078 -3.124 RESID 66 (H): CB 26.053 26.053 30.624 -4.571 RESID 66 (H): H 8.284 8.284 8.330 -0.046 RESID 67 (L): N 120.715 120.715 118.846 1.869 RESID 67 (L): HA 4.012 4.012 3.938 0.074 RESID 67 (L): C 178.004 178.004 178.582 -0.578 RESID 67 (L): CA 55.247 55.247 57.998 -2.751 RESID 67 (L): CB 39.051 39.051 41.332 -2.281 RESID 67 (L): H 9.048 9.048 8.515 0.533 RESID 68 (L): N 120.455 120.455 119.628 0.827 RESID 68 (L): HA 3.877 3.877 4.403 -0.526 RESID 68 (L): C 175.426 175.426 178.603 -3.177 RESID 68 (L): CA 55.107 55.107 57.426 -2.319 RESID 68 (L): CB 39.147 39.147 40.703 -1.556 RESID 68 (L): H 7.854 7.854 8.231 -0.377 RESID 69 (A): N 120.770 120.770 122.266 -1.496 RESID 69 (A): HA 3.897 3.897 3.936 -0.039 RESID 69 (A): C 177.341 177.341 179.976 -2.635 RESID 69 (A): CA 52.600 52.600 55.222 -2.622 RESID 69 (A): CB 15.404 15.404 17.890 -2.486 RESID 69 (A): H 8.151 8.151 8.474 -0.323 RESID 70 (E): N 117.527 117.527 118.220 -0.693 RESID 70 (E): HA 4.067 4.067 3.856 0.211 RESID 70 (E): C 177.931 177.931 179.100 -1.169 RESID 70 (E): CA 56.405 56.405 59.450 -3.045 RESID 70 (E): CB 27.008 27.008 29.429 -2.421 RESID 70 (E): H 8.299 8.299 8.186 0.113 RESID 71 (K): N 119.753 119.753 119.630 0.123 RESID 71 (K): HA 4.188 4.188 4.186 0.002 RESID 71 (K): C 174.960 174.960 179.009 -4.049 RESID 71 (K): CA 55.184 55.184 58.850 -3.666 RESID 71 (K): CB 28.987 28.987 31.912 -2.925 RESID 71 (K): H 7.921 7.921 7.905 0.016 RESID 72 (I): N 118.881 118.881 122.025 -3.144 RESID 72 (I): HA 3.511 3.511 3.788 -0.277 RESID 72 (I): C 174.518 174.518 176.683 -2.165 RESID 72 (I): CA 63.283 63.283 64.518 -1.235 RESID 72 (I): CB 35.069 35.069 38.227 -3.158 RESID 72 (I): H 8.239 8.239 8.434 -0.195 RESID 73 (Y): N 118.976 118.976 120.536 -1.560 RESID 73 (Y): HA 4.308 4.308 3.906 0.402 RESID 73 (Y): C 175.672 175.672 176.921 -1.249 RESID 73 (Y): CA 58.207 58.207 62.148 -3.942 RESID 73 (Y): CB 35.287 35.287 38.260 -2.973 RESID 73 (Y): H 7.954 7.954 8.140 -0.186 RESID 74 (K): N 118.853 118.853 118.060 0.793 RESID 74 (K): HA 3.889 3.889 3.867 0.022 RESID 74 (K): C 176.826 176.826 178.832 -2.006 RESID 74 (K): CA 57.000 57.000 59.394 -2.394 RESID 74 (K): CB 29.969 29.969 32.056 -2.087 RESID 74 (K): H 8.227 8.227 7.973 0.254 RESID 75 (I): N 120.671 120.671 121.660 -0.989 RESID 75 (I): HA 3.795 3.795 3.683 0.112 RESID 75 (I): C 175.131 175.131 177.931 -2.800 RESID 75 (I): CA 62.428 62.428 64.030 -1.602 RESID 75 (I): CB 35.443 35.443 37.582 -2.139 RESID 75 (I): H 8.361 8.361 7.853 0.508 RESID 76 (Q): N 118.685 118.685 119.238 -0.553 RESID 76 (Q): HA 3.996 3.996 3.940 0.056 RESID 76 (Q): C 176.580 176.580 178.585 -2.005 RESID 76 (Q): CA 56.813 56.813 59.182 -2.369 RESID 76 (Q): CB 25.469 25.469 28.719 -3.250 RESID 76 (Q): H 8.369 8.369 8.123 0.246 RESID 77 (K): N 119.639 119.639 118.137 1.502 RESID 77 (K): HA 4.028 4.028 3.953 0.075 RESID 77 (K): C 176.359 176.359 178.898 -2.539 RESID 77 (K): CA 55.760 55.760 59.064 -3.304 RESID 77 (K): CB 29.093 29.093 31.798 -2.705 RESID 77 (K): H 8.205 8.205 7.843 0.362 RESID 78 (E): N 120.496 120.496 120.941 -0.445 RESID 78 (E): HA 4.090 4.090 4.025 0.065 RESID 78 (E): C 176.678 176.678 178.811 -2.133 RESID 78 (E): CA 56.173 56.173 59.351 -3.178 RESID 78 (E): CB 26.691 26.691 29.290 -2.599 RESID 78 (E): H 8.102 8.102 7.788 0.314 RESID 79 (L): N 119.773 119.773 117.580 2.193 RESID 79 (L): HA 4.104 4.104 4.045 0.059 RESID 79 (L): C 176.850 176.850 178.938 -2.088 RESID 79 (L): CA 54.960 54.960 58.417 -3.457 RESID 79 (L): CB 38.857 38.857 41.275 -2.418 RESID 79 (L): H 8.258 8.258 7.853 0.405 RESID 80 (E): N 120.071 120.071 119.597 0.474 RESID 80 (E): C 176.285 176.285 178.990 -2.705 RESID 80 (E): H 8.008 8.008 8.191 -0.183 RESID 81 (E): HA 4.107 4.107 4.074 0.033 RESID 81 (E): C 176.065 176.065 178.503 -2.438 RESID 81 (E): CA 56.373 56.373 58.736 -2.363 RESID 81 (E): CB 26.969 26.969 29.626 -2.657 RESID 82 (K): HA 4.174 4.174 4.086 0.088 RESID 82 (K): C 176.261 176.261 178.655 -2.394 RESID 82 (K): CA 55.453 55.453 58.190 -2.737 RESID 82 (K): CB 27.001 27.001 31.992 -4.991 RESID 83 (R): N 119.231 119.231 119.407 -0.176 RESID 83 (R): HA 4.180 4.180 4.233 -0.053 RESID 83 (R): C 175.033 175.033 177.949 -2.916 RESID 83 (R): CA 55.588 55.588 57.615 -2.027 RESID 83 (R): CB 27.996 27.996 30.154 -2.158 RESID 83 (R): H 7.992 7.992 7.711 0.281 RESID 84 (R): N 118.933 118.933 118.067 0.866 RESID 84 (R): HA 4.263 4.263 4.215 0.048 RESID 84 (R): C 174.321 174.321 176.946 -2.625 RESID 84 (R): CA 54.578 54.578 58.290 -3.712 RESID 84 (R): CB 28.051 28.051 31.398 -3.348 RESID 84 (R): H 7.934 7.934 8.268 -0.334 RESID 85 (S): N 115.135 115.135 111.217 3.918 RESID 85 (S): HA 4.444 4.444 4.693 -0.249 RESID 85 (S): C 171.547 171.547 174.835 -3.288 RESID 85 (S): CA 56.279 56.279 58.366 -2.087 RESID 85 (S): CB 60.910 60.910 64.501 -3.591 RESID 85 (S): H 7.992 7.992 8.020 -0.028 RESID 86 (R): N 122.081 122.081 120.985 1.096 RESID 86 (R): HA 4.430 4.430 4.297 0.133 RESID 86 (R): C 172.480 172.480 176.072 -3.592 RESID 86 (R): CA 53.280 53.280 57.341 -4.061 RESID 86 (R): CB 27.876 27.876 30.532 -2.656 RESID 86 (R): H 7.945 7.945 8.295 -0.350 N HA C CA CB H RESID 3 (R): -0.037 0.215 -1.654 -1.925 -1.523 0.253 RESID 4 (K): -2.521 -0.092 -2.400 -3.249 -3.439 0.046 RESID 5 (G): -1.002 ----- -1.898 -2.627 ----- -0.347 RESID 6 (W): -2.105 -0.353 -2.481 -1.355 -2.492 -0.185 RESID 7 (H): 1.218 -0.587 -3.035 -4.800 -1.562 -1.116 RESID 8 (E): -3.642 0.126 -3.366 -2.793 -2.363 0.009 RESID 9 (H): -2.958 0.113 -2.092 -3.832 -2.849 -0.456 RESID 10 (V): -0.441 0.118 -2.660 -1.347 -2.938 0.260 RESID 11 (T): -4.070 -0.099 -2.490 -3.059 -2.119 -0.638 RESID 12 (Q): -0.965 -0.110 -2.214 -4.439 -3.096 0.042 RESID 13 (D): -0.183 -0.032 -2.752 -2.506 -2.393 -0.390 RESID 14 (L): 0.877 0.045 -2.093 -2.230 -3.079 0.091 RESID 15 (R): -0.899 -0.354 -2.895 -1.570 -1.867 -0.445 RESID 16 (S): -2.345 -0.159 -2.011 -2.239 -3.096 -0.417 RESID 17 (H): -1.013 0.153 -2.756 -3.585 -3.204 0.061 RESID 18 (L): 1.299 -0.063 -2.542 -2.329 -3.215 0.158 RESID 19 (V): -0.077 -0.108 -2.511 -2.599 -2.424 -0.097 RESID 20 (H): -2.916 0.176 -2.768 -3.466 -3.329 -0.102 RESID 21 (K): -0.565 -0.050 -2.436 -2.796 -3.055 0.211 RESID 22 (L): 0.505 0.067 -3.316 -2.353 -2.022 -0.287 RESID 23 (V): -1.314 -0.097 -3.104 -2.195 -2.766 -0.149 RESID 24 (Q): -1.605 -0.242 -3.797 -3.220 -2.355 -0.017 RESID 25 (A): -3.088 -0.026 -3.873 -3.572 -2.431 -0.592 RESID 26 (I): -3.513 -0.001 -2.769 -2.972 -2.325 -0.342 RESID 27 (F): -1.540 -0.058 ----- -1.238 -2.655 -0.145 RESID 28 (P): ----- 0.136 -1.649 -1.798 -2.539 ----- RESID 29 (T): -3.787 0.236 ----- -3.282 -1.679 -0.117 RESID 30 (P): ----- -0.105 -2.544 -3.352 -2.891 ----- RESID 31 (D): 3.789 0.186 ----- -3.433 -3.135 0.092 RESID 32 (P): ----- -0.080 -1.889 -2.794 -2.696 ----- RESID 33 (A): 0.128 -0.106 -2.888 -2.941 -2.409 -0.704 RESID 34 (A): -0.024 -0.030 -2.971 -3.292 -2.598 0.086 RESID 35 (L): -1.203 -0.030 -1.908 -2.445 -0.881 0.099 RESID 36 (K): 2.048 -0.175 -2.489 -1.442 -3.291 0.414 RESID 37 (D): -1.842 0.039 -3.032 -1.997 -3.837 0.354 RESID 38 (R): 1.425 0.201 -3.491 -3.738 -2.124 -0.030 RESID 39 (R): -0.516 0.119 -1.937 -2.766 -3.089 -0.239 RESID 40 (M): -0.786 0.423 -2.001 -4.366 -3.334 0.735 RESID 41 (E): 0.902 0.116 -2.290 -2.025 -1.991 0.187 RESID 42 (N): -1.483 0.106 -2.806 -3.191 -3.513 0.744 RESID 43 (L): 2.174 0.146 -3.301 -2.838 -2.970 -0.163 RESID 44 (V): 0.417 -0.276 -2.481 -0.573 -2.554 -0.285 RESID 45 (A): -3.261 0.078 -0.993 -2.723 -2.682 -0.003 RESID 46 (Y): -0.251 0.323 -3.327 -3.226 -3.007 -0.149 RESID 47 (A): 0.665 0.065 -2.983 -3.048 -0.641 0.006 RESID 48 (K): -2.591 0.103 -1.681 -3.222 -2.465 0.321 RESID 49 (K): 3.518 0.094 -2.959 -2.911 -2.731 -0.314 RESID 50 (V): -1.771 0.267 -2.062 -3.691 -2.534 0.096 RESID 51 (E): 0.235 -0.162 -3.304 -1.090 -3.297 -0.003 RESID 52 (G): -0.329 ----- -2.174 -2.633 ----- -0.312 RESID 53 (D): -0.277 0.204 -1.501 -3.204 -3.622 0.295 RESID 54 (M): 3.260 0.139 -3.570 -2.999 -2.758 0.114 RESID 55 (Y): -0.561 0.420 -2.937 -2.705 -2.357 0.554 RESID 56 (E): -1.661 0.117 -1.572 -3.125 -2.543 -0.303 RESID 57 (S): -1.302 0.008 -1.602 -2.293 -2.183 0.181 RESID 58 (A): 1.295 -0.344 -0.975 -0.747 -4.060 0.684 RESID 59 (N): 0.552 0.257 -1.974 -2.641 -2.073 0.211 RESID 60 (S): -0.021 0.248 -4.405 -2.244 -3.630 0.322 RESID 61 (R): 0.008 -0.935 -3.097 -2.633 -2.255 -0.076 RESID 62 (D): -2.548 0.079 -2.023 -3.439 -2.728 -0.314 RESID 63 (E): -0.023 0.033 -3.982 -2.375 ----- 0.238 RESID 64 (Y): 1.041 -0.141 -4.312 -2.790 -2.231 -0.761 RESID 65 (Y): -4.484 0.438 -1.333 -2.355 -2.794 -0.423 RESID 66 (H): -1.410 -0.030 -3.275 -3.124 -4.571 -0.046 RESID 67 (L): 1.869 0.074 -0.578 -2.751 -2.281 0.533 RESID 68 (L): 0.827 -0.526 -3.177 -2.319 -1.556 -0.377 RESID 69 (A): -1.496 -0.039 -2.635 -2.622 -2.486 -0.323 RESID 70 (E): -0.693 0.211 -1.169 -3.045 -2.421 0.113 RESID 71 (K): 0.123 0.002 -4.049 -3.666 -2.925 0.016 RESID 72 (I): -3.144 -0.277 -2.165 -1.235 -3.158 -0.195 RESID 73 (Y): -1.560 0.402 -1.249 -3.942 -2.973 -0.186 RESID 74 (K): 0.793 0.022 -2.006 -2.394 -2.087 0.254 RESID 75 (I): -0.989 0.112 -2.800 -1.602 -2.139 0.508 RESID 76 (Q): -0.553 0.056 -2.005 -2.369 -3.250 0.246 RESID 77 (K): 1.502 0.075 -2.539 -3.304 -2.705 0.362 RESID 78 (E): -0.445 0.065 -2.133 -3.178 -2.599 0.314 RESID 79 (L): 2.193 0.059 -2.088 -3.457 -2.418 0.405 RESID 80 (E): 0.474 ----- -2.705 ----- ----- -0.183 RESID 81 (E): ----- 0.033 -2.438 -2.363 -2.657 ----- RESID 82 (K): ----- 0.088 -2.394 -2.737 -4.991 ----- RESID 83 (R): -0.176 -0.053 -2.916 -2.027 -2.158 0.281 RESID 84 (R): 0.866 0.048 -2.625 -3.712 -3.348 -0.334 RESID 85 (S): 3.918 -0.249 -3.288 -2.087 -3.591 -0.028 RESID 86 (R): 1.096 0.133 -3.592 -4.061 -2.656 -0.350 DATA CS_STAT_INFO N RMS: 1.858 ppm Count: 80 Average Difference: 0.454 +/- 1.813 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 86 Average Difference: -0.016 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 2.654 ppm Count: 82 Average Difference: 2.540 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 2.842 ppm Count: 84 Average Difference: 2.722 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 2.779 ppm Count: 81 Average Difference: 2.693 +/- 0.693 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 80 Average Difference: 0.027 +/- 0.348 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 118.973 0.611 RESID 2 (V): HA 4.209 4.209 4.525 -0.316 RESID 2 (V): C 173.265 173.265 175.174 -1.909 RESID 2 (V): CA 59.306 59.306 60.309 -1.003 RESID 2 (V): CB 30.293 30.293 32.798 -2.505 RESID 2 (V): H 8.548 8.548 8.986 -0.438 RESID 3 (R): N 125.487 125.487 121.455 4.032 RESID 3 (R): HA 4.426 4.426 4.290 0.136 RESID 3 (R): C 173.364 173.364 174.910 -1.546 RESID 3 (R): CA 53.333 53.333 54.710 -1.377 RESID 3 (R): CB 28.043 28.043 28.526 -0.483 RESID 3 (R): H 8.544 8.544 8.253 0.291 RESID 4 (K): N 122.802 122.802 124.795 -1.993 RESID 4 (K): HA 4.322 4.322 4.359 -0.037 RESID 4 (K): C 174.886 174.886 177.728 -2.842 RESID 4 (K): CA 51.775 51.775 55.210 -3.435 RESID 4 (K): CB 30.974 30.974 33.328 -2.354 RESID 4 (K): H 8.078 8.078 8.101 -0.023 RESID 5 (G): N 112.276 112.276 112.674 -0.398 RESID 5 (G): C 173.904 173.904 175.930 -2.026 RESID 5 (G): CA 44.723 44.723 46.958 -2.235 RESID 5 (G): H 8.757 8.757 9.019 -0.262 RESID 6 (W): N 118.654 118.654 120.863 -2.209 RESID 6 (W): HA 4.554 4.554 4.580 -0.026 RESID 6 (W): C 175.181 175.181 177.264 -2.083 RESID 6 (W): CA 55.224 55.224 56.258 -1.034 RESID 6 (W): CB 25.139 25.139 27.773 -2.634 RESID 6 (W): H 7.960 7.960 7.773 0.187 RESID 7 (H): N 119.803 119.803 118.958 0.845 RESID 7 (H): HA 3.553 3.553 4.258 -0.705 RESID 7 (H): C 174.217 174.217 176.452 -2.235 RESID 7 (H): CA 53.862 53.862 57.893 -4.031 RESID 7 (H): CB 27.385 27.385 29.117 -1.732 RESID 7 (H): H 6.987 6.987 8.090 -1.103 RESID 8 (E): N 116.366 116.366 117.913 -1.547 RESID 8 (E): HA 4.012 4.012 4.095 -0.083 RESID 8 (E): C 174.029 174.029 176.737 -2.708 RESID 8 (E): CA 55.341 55.341 56.618 -1.277 RESID 8 (E): CB 26.724 26.724 29.524 -2.800 RESID 8 (E): H 7.632 7.632 7.378 0.254 RESID 9 (H): N 113.514 113.514 116.238 -2.724 RESID 9 (H): HA 4.914 4.914 4.804 0.110 RESID 9 (H): C 171.776 171.776 173.983 -2.207 RESID 9 (H): CA 52.450 52.450 56.217 -3.767 RESID 9 (H): CB 28.127 28.127 31.627 -3.500 RESID 9 (H): H 7.566 7.566 8.110 -0.544 RESID 10 (V): N 120.591 120.591 121.263 -0.672 RESID 10 (V): HA 4.578 4.578 4.433 0.145 RESID 10 (V): C 171.768 171.768 174.769 -3.001 RESID 10 (V): CA 59.230 59.230 60.567 -1.337 RESID 10 (V): CB 30.654 30.654 33.597 -2.943 RESID 10 (V): H 7.546 7.546 7.336 0.210 RESID 11 (T): N 115.204 115.204 122.454 -7.250 RESID 11 (T): HA 4.624 4.624 4.639 -0.015 RESID 11 (T): C 172.750 172.750 175.360 -2.610 RESID 11 (T): CA 57.381 57.381 60.905 -3.524 RESID 11 (T): CB 68.391 68.391 70.872 -2.481 RESID 11 (T): H 7.565 7.565 8.387 -0.822 RESID 12 (Q): N 120.246 120.246 123.404 -3.158 RESID 12 (Q): HA 3.865 3.865 3.938 -0.072 RESID 12 (Q): C 175.328 175.328 177.062 -1.734 RESID 12 (Q): CA 56.052 56.052 60.196 -4.144 RESID 12 (Q): CB 25.333 25.333 28.282 -2.950 RESID 12 (Q): H 8.935 8.935 8.958 -0.023 RESID 13 (D): N 117.843 117.843 118.457 -0.614 RESID 13 (D): HA 4.379 4.379 4.440 -0.061 RESID 13 (D): C 175.696 175.696 178.602 -2.906 RESID 13 (D): CA 54.399 54.399 57.130 -2.731 RESID 13 (D): CB 37.521 37.521 40.373 -2.853 RESID 13 (D): H 8.422 8.422 8.786 -0.364 RESID 14 (L): N 122.835 122.835 121.140 1.695 RESID 14 (L): HA 4.315 4.315 4.295 0.020 RESID 14 (L): C 176.384 176.384 178.086 -1.702 RESID 14 (L): CA 55.413 55.413 57.949 -2.536 RESID 14 (L): CB 38.916 38.916 41.821 -2.905 RESID 14 (L): H 7.653 7.653 7.790 -0.137 RESID 15 (R): N 118.184 118.184 119.084 -0.900 RESID 15 (R): HA 4.089 4.089 4.384 -0.295 RESID 15 (R): C 176.261 176.261 179.180 -2.919 RESID 15 (R): CA 57.573 57.573 59.237 -1.664 RESID 15 (R): CB 27.720 27.720 29.494 -1.774 RESID 15 (R): H 7.844 7.844 8.325 -0.481 RESID 16 (S): N 112.715 112.715 115.005 -2.290 RESID 16 (S): HA 4.140 4.140 4.272 -0.132 RESID 16 (S): C 174.640 174.640 176.599 -1.959 RESID 16 (S): CA 58.907 58.907 61.191 -2.284 RESID 16 (S): CB 60.023 60.023 63.119 -3.096 RESID 16 (S): H 8.439 8.439 8.748 -0.309 RESID 17 (H): N 121.920 121.920 122.991 -1.071 RESID 17 (H): HA 4.536 4.536 4.465 0.071 RESID 17 (H): C 174.763 174.763 177.624 -2.861 RESID 17 (H): CA 56.575 56.575 60.050 -3.475 RESID 17 (H): CB 26.721 26.721 29.932 -3.211 RESID 17 (H): H 8.054 8.054 7.951 0.103 RESID 18 (L): N 121.436 121.436 119.736 1.700 RESID 18 (L): HA 4.033 4.033 4.073 -0.040 RESID 18 (L): C 176.457 176.457 179.081 -2.624 RESID 18 (L): CA 55.367 55.367 57.312 -1.945 RESID 18 (L): CB 37.763 37.763 40.326 -2.563 RESID 18 (L): H 8.293 8.293 8.138 0.155 RESID 19 (V): N 119.696 119.696 120.166 -0.470 RESID 19 (V): HA 3.472 3.472 3.478 -0.006 RESID 19 (V): C 175.131 175.131 177.738 -2.607 RESID 19 (V): CA 64.947 64.947 67.263 -2.316 RESID 19 (V): CB 28.784 28.784 31.316 -2.532 RESID 19 (V): H 8.353 8.353 8.048 0.305 RESID 20 (H): N 116.899 116.899 119.422 -2.523 RESID 20 (H): HA 4.276 4.276 4.078 0.198 RESID 20 (H): C 174.567 174.567 177.463 -2.896 RESID 20 (H): CA 56.968 56.968 59.934 -2.966 RESID 20 (H): CB 26.581 26.581 29.820 -3.239 RESID 20 (H): H 7.902 7.902 8.106 -0.204 RESID 21 (K): N 119.225 119.225 119.273 -0.048 RESID 21 (K): HA 3.989 3.989 3.806 0.183 RESID 21 (K): C 176.580 176.580 179.022 -2.442 RESID 21 (K): CA 55.995 55.995 59.207 -3.212 RESID 21 (K): CB 29.017 29.017 32.318 -3.301 RESID 21 (K): H 8.118 8.118 7.839 0.279 RESID 22 (L): N 121.345 121.345 120.943 0.402 RESID 22 (L): HA 3.993 3.993 3.888 0.105 RESID 22 (L): C 175.377 175.377 178.627 -3.250 RESID 22 (L): CA 55.995 55.995 58.264 -2.268 RESID 22 (L): CB 39.665 39.665 41.638 -1.973 RESID 22 (L): H 8.089 8.089 8.414 -0.325 RESID 23 (V): N 117.934 117.934 118.976 -1.042 RESID 23 (V): HA 3.472 3.472 3.696 -0.224 RESID 23 (V): C 174.960 174.960 178.412 -3.452 RESID 23 (V): CA 64.795 64.795 66.844 -2.049 RESID 23 (V): CB 28.782 28.782 30.940 -2.158 RESID 23 (V): H 8.064 8.064 8.023 0.041 RESID 24 (Q): N 116.195 116.195 118.192 -1.997 RESID 24 (Q): HA 4.006 4.006 4.179 -0.173 RESID 24 (Q): C 174.419 174.419 178.281 -3.862 RESID 24 (Q): CA 55.338 55.338 58.753 -3.415 RESID 24 (Q): CB 26.172 26.172 28.374 -2.202 RESID 24 (Q): H 8.031 8.031 7.858 0.173 RESID 25 (A): N 119.206 119.206 121.956 -2.750 RESID 25 (A): HA 4.168 4.168 4.157 0.011 RESID 25 (A): C 175.549 175.549 179.542 -3.993 RESID 25 (A): CA 51.133 51.133 54.644 -3.511 RESID 25 (A): CB 16.264 16.264 18.653 -2.389 RESID 25 (A): H 7.604 7.604 7.740 -0.136 RESID 26 (I): N 114.074 114.074 117.814 -3.740 RESID 26 (I): HA 3.920 3.920 3.937 -0.017 RESID 26 (I): C 172.529 172.529 175.362 -2.833 RESID 26 (I): CA 60.102 60.102 63.082 -2.980 RESID 26 (I): CB 36.440 36.440 38.910 -2.470 RESID 26 (I): H 7.542 7.542 7.982 -0.440 RESID 27 (F): N 120.068 120.068 121.859 -1.791 RESID 27 (F): HA 4.934 4.934 4.965 -0.031 RESID 27 (F): CA 52.372 52.372 53.486 -1.114 RESID 27 (F): CB 37.499 37.499 40.452 -2.953 RESID 27 (F): H 8.164 8.164 8.303 -0.139 RESID 28 (P): HA 4.544 4.544 4.252 0.292 RESID 28 (P): C 174.518 174.518 176.328 -1.810 RESID 28 (P): CA 61.110 61.110 62.530 -1.420 RESID 28 (P): CB 29.111 29.111 30.863 -1.752 RESID 29 (T): N 114.499 114.499 119.805 -5.306 RESID 29 (T): HA 4.608 4.608 3.584 1.024 RESID 29 (T): CA 55.840 55.840 58.879 -3.039 RESID 29 (T): CB 67.211 67.211 69.578 -2.367 RESID 29 (T): H 7.930 7.930 7.705 0.225 RESID 30 (P): HA 4.364 4.364 4.443 -0.079 RESID 30 (P): C 173.437 173.437 176.133 -2.696 RESID 30 (P): CA 60.692 60.692 63.781 -3.089 RESID 30 (P): CB 29.114 29.114 32.282 -3.168 RESID 31 (D): N 120.184 120.184 117.778 2.406 RESID 31 (D): HA 4.949 4.949 5.026 -0.077 RESID 31 (D): CA 48.694 48.694 51.835 -3.141 RESID 31 (D): CB 39.143 39.143 43.683 -4.540 RESID 31 (D): H 7.961 7.961 7.690 0.271 RESID 32 (P): HA 4.272 4.272 4.408 -0.136 RESID 32 (P): C 175.328 175.328 177.335 -2.007 RESID 32 (P): CA 61.901 61.901 64.764 -2.863 RESID 32 (P): CB 29.248 29.248 31.983 -2.735 RESID 33 (A): N 120.566 120.566 120.767 -0.201 RESID 33 (A): HA 4.210 4.210 4.312 -0.102 RESID 33 (A): C 176.187 176.187 179.016 -2.829 RESID 33 (A): CA 50.893 50.893 53.951 -3.058 RESID 33 (A): CB 15.658 15.658 17.973 -2.315 RESID 33 (A): H 8.274 8.274 8.375 -0.101 RESID 34 (A): N 120.927 120.927 120.629 0.298 RESID 34 (A): HA 4.304 4.304 4.370 -0.066 RESID 34 (A): C 175.598 175.598 178.572 -2.974 RESID 34 (A): CA 50.483 50.483 53.883 -3.400 RESID 34 (A): CB 16.254 16.254 18.760 -2.506 RESID 34 (A): H 7.789 7.789 7.696 0.093 RESID 35 (L): N 117.437 117.437 117.736 -0.299 RESID 35 (L): HA 4.208 4.208 4.396 -0.188 RESID 35 (L): C 174.935 174.935 177.078 -2.143 RESID 35 (L): CA 53.227 53.227 55.806 -2.579 RESID 35 (L): CB 40.532 40.532 41.900 -1.368 RESID 35 (L): H 7.631 7.631 7.409 0.222 RESID 36 (K): N 118.675 118.675 116.715 1.960 RESID 36 (K): HA 4.323 4.323 4.543 -0.220 RESID 36 (K): C 173.609 173.609 175.884 -2.275 RESID 36 (K): CA 53.576 53.576 55.071 -1.495 RESID 36 (K): CB 29.871 29.871 33.041 -3.170 RESID 36 (K): H 7.809 7.809 7.466 0.343 RESID 37 (D): N 119.985 119.985 121.457 -1.472 RESID 37 (D): HA 4.609 4.609 4.644 -0.035 RESID 37 (D): C 174.198 174.198 177.979 -3.781 RESID 37 (D): CA 51.455 51.455 53.179 -1.724 RESID 37 (D): CB 39.301 39.301 43.236 -3.935 RESID 37 (D): H 7.844 7.844 7.559 0.285 RESID 38 (R): N 122.013 122.013 122.938 -0.925 RESID 38 (R): HA 4.254 4.254 4.024 0.230 RESID 38 (R): C 174.665 174.665 177.725 -3.060 RESID 38 (R): CA 54.613 54.613 58.407 -3.794 RESID 38 (R): CB 27.679 27.679 29.590 -1.911 RESID 38 (R): H 8.467 8.467 8.652 -0.185 RESID 39 (R): N 119.444 119.444 119.685 -0.241 RESID 39 (R): HA 4.205 4.205 4.092 0.113 RESID 39 (R): C 175.721 175.721 177.766 -2.045 RESID 39 (R): CA 55.600 55.600 58.198 -2.598 RESID 39 (R): CB 26.961 26.961 30.114 -3.153 RESID 39 (R): H 8.532 8.532 8.651 -0.119 RESID 40 (M): N 118.425 118.425 119.977 -1.552 RESID 40 (M): HA 4.450 4.450 4.072 0.378 RESID 40 (M): C 175.008 175.008 177.047 -2.039 RESID 40 (M): CA 53.438 53.438 58.383 -4.945 RESID 40 (M): CB 28.651 28.651 32.102 -3.451 RESID 40 (M): H 8.196 8.196 7.867 0.329 RESID 41 (E): N 119.303 119.303 117.431 1.872 RESID 41 (E): HA 4.011 4.011 3.913 0.098 RESID 41 (E): C 176.580 176.580 178.767 -2.187 RESID 41 (E): CA 57.107 57.107 59.470 -2.363 RESID 41 (E): CB 26.533 26.533 28.465 -1.932 RESID 41 (E): H 8.244 8.244 8.475 -0.231 RESID 42 (N): N 117.737 117.737 118.839 -1.102 RESID 42 (N): HA 4.603 4.603 4.533 0.070 RESID 42 (N): C 174.812 174.812 177.374 -2.562 RESID 42 (N): CA 52.865 52.865 55.758 -2.893 RESID 42 (N): CB 35.088 35.088 38.354 -3.266 RESID 42 (N): H 8.258 8.258 7.342 0.916 RESID 43 (L): N 122.870 122.870 120.521 2.349 RESID 43 (L): HA 4.233 4.233 4.015 0.218 RESID 43 (L): C 175.745 175.745 179.184 -3.439 RESID 43 (L): CA 55.147 55.147 58.066 -2.919 RESID 43 (L): CB 38.933 38.933 41.974 -3.041 RESID 43 (L): H 7.905 7.905 7.848 0.057 RESID 44 (V): N 119.731 119.731 118.567 1.164 RESID 44 (V): HA 3.521 3.521 3.868 -0.347 RESID 44 (V): C 174.837 174.837 176.778 -1.941 RESID 44 (V): CA 64.133 64.133 64.778 -0.645 RESID 44 (V): CB 28.830 28.830 31.881 -3.051 RESID 44 (V): H 8.367 8.367 8.679 -0.312 RESID 45 (A): N 120.681 120.681 123.871 -3.190 RESID 45 (A): HA 4.085 4.085 3.991 0.094 RESID 45 (A): C 178.176 178.176 179.101 -0.925 RESID 45 (A): CA 52.667 52.667 55.380 -2.713 RESID 45 (A): CB 15.185 15.185 17.720 -2.535 RESID 45 (A): H 7.887 7.887 7.591 0.296 RESID 46 (Y): N 120.087 120.087 120.273 -0.186 RESID 46 (Y): HA 4.325 4.325 3.994 0.331 RESID 46 (Y): C 173.977 173.977 177.303 -3.326 RESID 46 (Y): CA 58.207 58.207 61.481 -3.274 RESID 46 (Y): CB 35.345 35.345 38.289 -2.944 RESID 46 (Y): H 7.948 7.948 8.214 -0.266 RESID 47 (A): N 122.205 122.205 121.376 0.829 RESID 47 (A): HA 3.768 3.768 3.754 0.014 RESID 47 (A): C 176.261 176.261 179.349 -3.088 RESID 47 (A): CA 52.425 52.425 55.380 -2.955 RESID 47 (A): CB 17.550 17.550 18.244 -0.695 RESID 47 (A): H 8.554 8.554 8.325 0.229 RESID 48 (K): N 116.038 116.038 118.880 -2.842 RESID 48 (K): HA 4.057 4.057 3.947 0.110 RESID 48 (K): C 177.390 177.390 179.008 -1.618 RESID 48 (K): CA 56.600 56.600 59.978 -3.378 RESID 48 (K): CB 30.002 30.002 32.495 -2.494 RESID 48 (K): H 8.688 8.688 8.406 0.282 RESID 49 (K): N 123.286 123.286 119.480 3.806 RESID 49 (K): HA 4.109 4.109 3.998 0.111 RESID 49 (K): C 176.040 176.040 178.924 -2.884 RESID 49 (K): CA 56.413 56.413 59.571 -3.158 RESID 49 (K): CB 29.309 29.309 31.941 -2.632 RESID 49 (K): H 7.787 7.787 8.181 -0.394 RESID 50 (V): N 119.334 119.334 121.179 -1.845 RESID 50 (V): HA 3.763 3.763 3.495 0.268 RESID 50 (V): C 175.770 175.770 177.778 -2.008 RESID 50 (V): CA 63.103 63.103 66.764 -3.661 RESID 50 (V): CB 28.798 28.798 31.315 -2.517 RESID 50 (V): H 8.138 8.138 8.257 -0.119 RESID 51 (E): N 120.288 120.288 120.240 0.048 RESID 51 (E): HA 3.912 3.912 4.068 -0.156 RESID 51 (E): C 175.942 175.942 179.207 -3.265 RESID 51 (E): CA 58.680 58.680 59.803 -1.123 RESID 51 (E): CB 26.016 26.016 29.245 -3.229 RESID 51 (E): H 8.525 8.525 8.428 0.097 RESID 52 (G): N 106.799 106.799 107.151 -0.352 RESID 52 (G): C 173.904 173.904 176.053 -2.149 RESID 52 (G): CA 44.610 44.610 47.186 -2.576 RESID 52 (G): H 8.136 8.136 8.277 -0.141 RESID 53 (D): N 122.458 122.458 122.740 -0.282 RESID 53 (D): HA 4.610 4.610 4.392 0.218 RESID 53 (D): C 177.292 177.292 178.788 -1.496 RESID 53 (D): CA 54.276 54.276 57.657 -3.381 RESID 53 (D): CB 37.403 37.403 41.045 -3.642 RESID 53 (D): H 8.216 8.216 8.010 0.206 RESID 54 (M): N 120.917 120.917 117.309 3.608 RESID 54 (M): HA 4.448 4.448 4.340 0.108 RESID 54 (M): C 174.984 174.984 178.513 -3.529 RESID 54 (M): CA 55.931 55.931 58.871 -2.940 RESID 54 (M): CB 29.526 29.526 32.400 -2.874 RESID 54 (M): H 8.160 8.160 8.093 0.067 RESID 55 (Y): N 121.289 121.289 122.146 -0.857 RESID 55 (Y): HA 4.372 4.372 3.979 0.393 RESID 55 (Y): C 175.205 175.205 178.439 -3.234 RESID 55 (Y): CA 59.261 59.261 62.490 -3.229 RESID 55 (Y): CB 36.197 36.197 38.724 -2.527 RESID 55 (Y): H 9.332 9.332 8.663 0.669 RESID 56 (E): N 114.558 114.558 117.265 -2.707 RESID 56 (E): HA 4.303 4.303 4.208 0.095 RESID 56 (E): C 175.500 175.500 177.642 -2.142 RESID 56 (E): CA 55.307 55.307 58.517 -3.211 RESID 56 (E): CB 27.416 27.416 29.644 -2.228 RESID 56 (E): H 8.026 8.026 8.597 -0.571 RESID 57 (S): N 112.751 112.751 114.731 -1.980 RESID 57 (S): HA 4.438 4.438 4.367 0.071 RESID 57 (S): C 172.701 172.701 174.190 -1.489 RESID 57 (S): CA 57.594 57.594 60.128 -2.534 RESID 57 (S): CB 61.623 61.623 63.589 -1.966 RESID 57 (S): H 8.012 8.012 7.842 0.170 RESID 58 (A): N 123.837 123.837 122.430 1.407 RESID 58 (A): HA 4.245 4.245 4.282 -0.037 RESID 58 (A): C 175.377 175.377 176.052 -0.675 RESID 58 (A): CA 50.053 50.053 51.533 -1.480 RESID 58 (A): CB 16.741 16.741 20.673 -3.932 RESID 58 (A): H 8.210 8.210 7.449 0.761 RESID 59 (N): N 117.387 117.387 116.703 0.684 RESID 59 (N): HA 5.111 5.111 4.945 0.166 RESID 59 (N): C 171.375 171.375 173.934 -2.559 RESID 59 (N): CA 50.683 50.683 53.213 -2.530 RESID 59 (N): CB 37.456 37.456 40.418 -2.962 RESID 59 (N): H 9.204 9.204 9.231 -0.027 RESID 60 (S): N 111.454 111.454 111.512 -0.058 RESID 60 (S): HA 3.777 3.777 3.555 0.222 RESID 60 (S): C 169.239 169.239 173.703 -4.464 RESID 60 (S): CA 53.783 53.783 55.997 -2.214 RESID 60 (S): CB 62.290 62.290 65.743 -3.453 RESID 60 (S): H 6.938 6.938 6.744 0.194 RESID 61 (R): N 121.891 121.891 121.885 0.006 RESID 61 (R): HA 3.264 3.264 3.947 -0.683 RESID 61 (R): C 174.346 174.346 177.471 -3.125 RESID 61 (R): CA 56.196 56.196 58.670 -2.474 RESID 61 (R): CB 27.429 27.429 29.511 -2.082 RESID 61 (R): H 8.712 8.712 8.693 0.019 RESID 62 (D): N 116.930 116.930 119.349 -2.419 RESID 62 (D): HA 4.382 4.382 4.342 0.040 RESID 62 (D): C 176.040 176.040 178.182 -2.142 RESID 62 (D): CA 54.560 54.560 57.686 -3.126 RESID 62 (D): CB 37.727 37.727 40.451 -2.724 RESID 62 (D): H 8.158 8.158 8.431 -0.273 RESID 63 (E): N 121.169 121.169 121.028 0.141 RESID 63 (E): HA 4.020 4.020 3.969 0.051 RESID 63 (E): C 174.370 174.370 178.193 -3.823 RESID 63 (E): CA 56.967 56.967 59.134 -2.167 RESID 63 (E): H 7.812 7.812 7.580 0.232 RESID 64 (Y): N 121.536 121.536 121.003 0.533 RESID 64 (Y): HA 4.010 4.010 4.142 -0.132 RESID 64 (Y): C 173.315 173.315 177.526 -4.211 RESID 64 (Y): CA 58.106 58.106 60.718 -2.612 RESID 64 (Y): CB 36.026 36.026 38.184 -2.158 RESID 64 (Y): H 7.380 7.380 8.296 -0.916 RESID 65 (Y): N 115.653 115.653 119.884 -4.231 RESID 65 (Y): HA 3.994 3.994 3.536 0.458 RESID 65 (Y): C 176.089 176.089 177.321 -1.232 RESID 65 (Y): CA 58.106 58.106 61.012 -2.906 RESID 65 (Y): CB 35.063 35.063 37.798 -2.735 RESID 65 (Y): H 8.125 8.125 8.634 -0.509 RESID 66 (H): N 117.920 117.920 119.322 -1.402 RESID 66 (H): HA 4.313 4.313 4.271 0.042 RESID 66 (H): C 174.370 174.370 177.405 -3.035 RESID 66 (H): CA 56.954 56.954 60.380 -3.426 RESID 66 (H): CB 26.053 26.053 30.125 -4.072 RESID 66 (H): H 8.284 8.284 8.155 0.129 RESID 67 (L): N 120.715 120.715 118.797 1.918 RESID 67 (L): HA 4.012 4.012 4.256 -0.244 RESID 67 (L): C 178.004 178.004 178.646 -0.642 RESID 67 (L): CA 55.247 55.247 58.159 -2.912 RESID 67 (L): CB 39.051 39.051 41.424 -2.373 RESID 67 (L): H 9.048 9.048 8.560 0.488 RESID 68 (L): N 120.455 120.455 119.550 0.905 RESID 68 (L): HA 3.877 3.877 4.440 -0.563 RESID 68 (L): C 175.426 175.426 178.674 -3.248 RESID 68 (L): CA 55.107 55.107 57.425 -2.318 RESID 68 (L): CB 39.147 39.147 40.691 -1.544 RESID 68 (L): H 7.854 7.854 8.209 -0.355 RESID 69 (A): N 120.770 120.770 122.397 -1.627 RESID 69 (A): HA 3.897 3.897 3.924 -0.026 RESID 69 (A): C 177.341 177.341 179.908 -2.567 RESID 69 (A): CA 52.600 52.600 55.210 -2.610 RESID 69 (A): CB 15.404 15.404 17.852 -2.447 RESID 69 (A): H 8.151 8.151 8.551 -0.400 RESID 70 (E): N 117.527 117.527 118.399 -0.872 RESID 70 (E): HA 4.067 4.067 3.932 0.135 RESID 70 (E): C 177.931 177.931 179.204 -1.273 RESID 70 (E): CA 56.405 56.405 59.444 -3.039 RESID 70 (E): CB 27.008 27.008 29.512 -2.505 RESID 70 (E): H 8.299 8.299 8.278 0.021 RESID 71 (K): N 119.753 119.753 119.996 -0.243 RESID 71 (K): HA 4.188 4.188 4.203 -0.015 RESID 71 (K): C 174.960 174.960 179.049 -4.089 RESID 71 (K): CA 55.184 55.184 58.882 -3.698 RESID 71 (K): CB 28.987 28.987 31.832 -2.845 RESID 71 (K): H 7.921 7.921 8.012 -0.091 RESID 72 (I): N 118.881 118.881 121.914 -3.033 RESID 72 (I): HA 3.511 3.511 3.805 -0.294 RESID 72 (I): C 174.518 174.518 176.579 -2.061 RESID 72 (I): CA 63.283 63.283 64.395 -1.112 RESID 72 (I): CB 35.069 35.069 38.255 -3.186 RESID 72 (I): H 8.239 8.239 8.333 -0.094 RESID 73 (Y): N 118.976 118.976 120.750 -1.774 RESID 73 (Y): HA 4.308 4.308 3.916 0.392 RESID 73 (Y): C 175.672 175.672 177.643 -1.971 RESID 73 (Y): CA 58.207 58.207 62.017 -3.810 RESID 73 (Y): CB 35.287 35.287 38.340 -3.053 RESID 73 (Y): H 7.954 7.954 8.306 -0.352 RESID 74 (K): N 118.853 118.853 118.267 0.586 RESID 74 (K): HA 3.889 3.889 3.886 0.003 RESID 74 (K): C 176.826 176.826 178.593 -1.767 RESID 74 (K): CA 57.000 57.000 59.509 -2.509 RESID 74 (K): CB 29.969 29.969 32.212 -2.243 RESID 74 (K): H 8.227 8.227 8.405 -0.178 RESID 75 (I): N 120.671 120.671 121.893 -1.222 RESID 75 (I): HA 3.795 3.795 3.721 0.074 RESID 75 (I): C 175.131 175.131 177.860 -2.729 RESID 75 (I): CA 62.428 62.428 64.493 -2.065 RESID 75 (I): CB 35.443 35.443 37.697 -2.254 RESID 75 (I): H 8.361 8.361 7.939 0.422 RESID 76 (Q): N 118.685 118.685 119.038 -0.353 RESID 76 (Q): HA 3.996 3.996 3.921 0.075 RESID 76 (Q): C 176.580 176.580 178.541 -1.961 RESID 76 (Q): CA 56.813 56.813 59.202 -2.389 RESID 76 (Q): CB 25.469 25.469 28.644 -3.175 RESID 76 (Q): H 8.369 8.369 8.154 0.215 RESID 77 (K): N 119.639 119.639 117.636 2.003 RESID 77 (K): HA 4.028 4.028 4.256 -0.228 RESID 77 (K): C 176.359 176.359 178.895 -2.536 RESID 77 (K): CA 55.760 55.760 58.689 -2.929 RESID 77 (K): CB 29.093 29.093 31.961 -2.868 RESID 77 (K): H 8.205 8.205 7.760 0.445 RESID 78 (E): N 120.496 120.496 121.142 -0.646 RESID 78 (E): HA 4.090 4.090 4.074 0.016 RESID 78 (E): C 176.678 176.678 178.900 -2.222 RESID 78 (E): CA 56.173 56.173 59.675 -3.502 RESID 78 (E): CB 26.691 26.691 29.776 -3.085 RESID 78 (E): H 8.102 8.102 8.233 -0.131 RESID 79 (L): N 119.773 119.773 117.738 2.035 RESID 79 (L): HA 4.104 4.104 4.133 -0.029 RESID 79 (L): C 176.850 176.850 178.922 -2.072 RESID 79 (L): CA 54.960 54.960 58.332 -3.372 RESID 79 (L): CB 38.857 38.857 41.229 -2.372 RESID 79 (L): H 8.258 8.258 8.207 0.051 RESID 80 (E): N 120.071 120.071 120.324 -0.253 RESID 80 (E): C 176.285 176.285 178.988 -2.703 RESID 80 (E): H 8.008 8.008 8.100 -0.092 RESID 81 (E): HA 4.107 4.107 4.008 0.099 RESID 81 (E): C 176.065 176.065 178.971 -2.906 RESID 81 (E): CA 56.373 56.373 59.185 -2.812 RESID 81 (E): CB 26.969 26.969 29.430 -2.461 RESID 82 (K): HA 4.174 4.174 4.091 0.083 RESID 82 (K): C 176.261 176.261 179.174 -2.913 RESID 82 (K): CA 55.453 55.453 58.336 -2.883 RESID 82 (K): CB 27.001 27.001 31.967 -4.966 RESID 83 (R): N 119.231 119.231 120.263 -1.032 RESID 83 (R): HA 4.180 4.180 4.231 -0.051 RESID 83 (R): C 175.033 175.033 177.844 -2.811 RESID 83 (R): CA 55.588 55.588 58.101 -2.513 RESID 83 (R): CB 27.996 27.996 30.473 -2.477 RESID 83 (R): H 7.992 7.992 7.866 0.126 RESID 84 (R): N 118.933 118.933 117.526 1.407 RESID 84 (R): HA 4.263 4.263 4.468 -0.205 RESID 84 (R): C 174.321 174.321 178.041 -3.720 RESID 84 (R): CA 54.578 54.578 57.647 -3.069 RESID 84 (R): CB 28.051 28.051 31.491 -3.441 RESID 84 (R): H 7.934 7.934 8.088 -0.154 RESID 85 (S): N 115.135 115.135 113.816 1.319 RESID 85 (S): HA 4.444 4.444 4.781 -0.337 RESID 85 (S): C 171.547 171.547 175.106 -3.559 RESID 85 (S): CA 56.279 56.279 57.943 -1.664 RESID 85 (S): CB 60.910 60.910 65.564 -4.654 RESID 85 (S): H 7.992 7.992 8.375 -0.383 RESID 86 (R): N 122.081 122.081 120.453 1.628 RESID 86 (R): HA 4.430 4.430 4.332 0.098 RESID 86 (R): C 172.480 172.480 175.665 -3.185 RESID 86 (R): CA 53.280 53.280 57.376 -4.096 RESID 86 (R): CB 27.876 27.876 30.675 -2.800 RESID 86 (R): H 7.945 7.945 8.105 -0.160 N HA C CA CB H RESID 3 (R): 4.032 0.136 -1.546 -1.377 -0.483 0.291 RESID 4 (K): -1.993 -0.037 -2.842 -3.435 -2.354 -0.023 RESID 5 (G): -0.398 ----- -2.026 -2.235 ----- -0.262 RESID 6 (W): -2.209 -0.026 -2.083 -1.034 -2.634 0.187 RESID 7 (H): 0.845 -0.705 -2.235 -4.031 -1.732 -1.103 RESID 8 (E): -1.547 -0.083 -2.708 -1.277 -2.800 0.254 RESID 9 (H): -2.724 0.110 -2.207 -3.767 -3.500 -0.544 RESID 10 (V): -0.672 0.145 -3.001 -1.337 -2.943 0.210 RESID 11 (T): -7.250 -0.015 -2.610 -3.524 -2.481 -0.822 RESID 12 (Q): -3.158 -0.072 -1.734 -4.144 -2.950 -0.023 RESID 13 (D): -0.614 -0.061 -2.906 -2.731 -2.853 -0.364 RESID 14 (L): 1.695 0.020 -1.702 -2.536 -2.905 -0.137 RESID 15 (R): -0.900 -0.295 -2.919 -1.664 -1.774 -0.481 RESID 16 (S): -2.290 -0.132 -1.959 -2.284 -3.096 -0.309 RESID 17 (H): -1.071 0.071 -2.861 -3.475 -3.211 0.103 RESID 18 (L): 1.700 -0.040 -2.624 -1.945 -2.563 0.155 RESID 19 (V): -0.470 -0.006 -2.607 -2.316 -2.532 0.305 RESID 20 (H): -2.523 0.198 -2.896 -2.966 -3.239 -0.204 RESID 21 (K): -0.048 0.183 -2.442 -3.212 -3.301 0.279 RESID 22 (L): 0.402 0.105 -3.250 -2.268 -1.973 -0.325 RESID 23 (V): -1.042 -0.224 -3.452 -2.049 -2.158 0.041 RESID 24 (Q): -1.997 -0.173 -3.862 -3.415 -2.202 0.173 RESID 25 (A): -2.750 0.011 -3.993 -3.511 -2.389 -0.136 RESID 26 (I): -3.740 -0.017 -2.833 -2.980 -2.470 -0.440 RESID 27 (F): -1.791 -0.031 ----- -1.114 -2.953 -0.139 RESID 28 (P): ----- 0.292 -1.810 -1.420 -1.752 ----- RESID 29 (T): -5.306 1.024 ----- -3.039 -2.367 0.225 RESID 30 (P): ----- -0.079 -2.696 -3.089 -3.168 ----- RESID 31 (D): 2.406 -0.077 ----- -3.141 -4.540 0.271 RESID 32 (P): ----- -0.136 -2.007 -2.863 -2.735 ----- RESID 33 (A): -0.201 -0.102 -2.829 -3.058 -2.315 -0.101 RESID 34 (A): 0.298 -0.066 -2.974 -3.400 -2.506 0.093 RESID 35 (L): -0.299 -0.188 -2.143 -2.579 -1.368 0.222 RESID 36 (K): 1.960 -0.220 -2.275 -1.495 -3.170 0.343 RESID 37 (D): -1.472 -0.035 -3.781 -1.724 -3.935 0.285 RESID 38 (R): -0.925 0.230 -3.060 -3.794 -1.911 -0.185 RESID 39 (R): -0.241 0.113 -2.045 -2.598 -3.153 -0.119 RESID 40 (M): -1.552 0.378 -2.039 -4.945 -3.451 0.329 RESID 41 (E): 1.872 0.098 -2.187 -2.363 -1.932 -0.231 RESID 42 (N): -1.102 0.070 -2.562 -2.893 -3.266 0.916 RESID 43 (L): 2.349 0.218 -3.439 -2.919 -3.041 0.057 RESID 44 (V): 1.164 -0.347 -1.941 -0.645 -3.051 -0.312 RESID 45 (A): -3.190 0.094 -0.925 -2.713 -2.535 0.296 RESID 46 (Y): -0.186 0.331 -3.326 -3.274 -2.944 -0.266 RESID 47 (A): 0.829 0.014 -3.088 -2.955 -0.695 0.229 RESID 48 (K): -2.842 0.110 -1.618 -3.378 -2.494 0.282 RESID 49 (K): 3.806 0.111 -2.884 -3.158 -2.632 -0.394 RESID 50 (V): -1.845 0.268 -2.008 -3.661 -2.517 -0.119 RESID 51 (E): 0.048 -0.156 -3.265 -1.123 -3.229 0.097 RESID 52 (G): -0.352 ----- -2.149 -2.576 ----- -0.141 RESID 53 (D): -0.282 0.218 -1.496 -3.381 -3.642 0.206 RESID 54 (M): 3.608 0.108 -3.529 -2.940 -2.874 0.067 RESID 55 (Y): -0.857 0.393 -3.234 -3.229 -2.527 0.669 RESID 56 (E): -2.707 0.095 -2.142 -3.211 -2.228 -0.571 RESID 57 (S): -1.980 0.071 -1.489 -2.534 -1.966 0.170 RESID 58 (A): 1.407 -0.037 -0.675 -1.480 -3.932 0.761 RESID 59 (N): 0.684 0.166 -2.559 -2.530 -2.962 -0.027 RESID 60 (S): -0.058 0.222 -4.464 -2.214 -3.453 0.194 RESID 61 (R): 0.006 -0.683 -3.125 -2.474 -2.082 0.019 RESID 62 (D): -2.419 0.040 -2.142 -3.126 -2.724 -0.273 RESID 63 (E): 0.141 0.051 -3.823 -2.167 ----- 0.232 RESID 64 (Y): 0.533 -0.132 -4.211 -2.612 -2.158 -0.916 RESID 65 (Y): -4.231 0.458 -1.232 -2.906 -2.735 -0.509 RESID 66 (H): -1.402 0.042 -3.035 -3.426 -4.072 0.129 RESID 67 (L): 1.918 -0.244 -0.642 -2.912 -2.373 0.488 RESID 68 (L): 0.905 -0.563 -3.248 -2.318 -1.544 -0.355 RESID 69 (A): -1.627 -0.026 -2.567 -2.610 -2.447 -0.400 RESID 70 (E): -0.872 0.135 -1.273 -3.039 -2.505 0.021 RESID 71 (K): -0.243 -0.015 -4.089 -3.698 -2.845 -0.091 RESID 72 (I): -3.033 -0.294 -2.061 -1.112 -3.186 -0.094 RESID 73 (Y): -1.774 0.392 -1.971 -3.810 -3.053 -0.352 RESID 74 (K): 0.586 0.003 -1.767 -2.509 -2.243 -0.178 RESID 75 (I): -1.222 0.074 -2.729 -2.065 -2.254 0.422 RESID 76 (Q): -0.353 0.075 -1.961 -2.389 -3.175 0.215 RESID 77 (K): 2.003 -0.228 -2.536 -2.929 -2.868 0.445 RESID 78 (E): -0.646 0.016 -2.222 -3.502 -3.085 -0.131 RESID 79 (L): 2.035 -0.029 -2.072 -3.372 -2.372 0.051 RESID 80 (E): -0.253 ----- -2.703 ----- ----- -0.092 RESID 81 (E): ----- 0.099 -2.906 -2.812 -2.461 ----- RESID 82 (K): ----- 0.083 -2.913 -2.883 -4.966 ----- RESID 83 (R): -1.032 -0.051 -2.811 -2.513 -2.477 0.126 RESID 84 (R): 1.407 -0.205 -3.720 -3.069 -3.441 -0.154 RESID 85 (S): 1.319 -0.337 -3.559 -1.664 -4.654 -0.383 RESID 86 (R): 1.628 0.098 -3.185 -4.096 -2.800 -0.160 DATA CS_STAT_INFO N RMS: 2.040 ppm Count: 80 Average Difference: 0.519 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 86 Average Difference: -0.015 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 2.684 ppm Count: 82 Average Difference: 2.565 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 2.818 ppm Count: 84 Average Difference: 2.690 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 2.825 ppm Count: 81 Average Difference: 2.726 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 80 Average Difference: 0.031 +/- 0.352 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 117.326 2.258 RESID 2 (V): HA 4.209 4.209 4.234 -0.025 RESID 2 (V): C 173.265 173.265 176.243 -2.978 RESID 2 (V): CA 59.306 59.306 61.011 -1.705 RESID 2 (V): CB 30.293 30.293 32.742 -2.449 RESID 2 (V): H 8.548 8.548 8.369 0.179 RESID 3 (R): N 125.487 125.487 125.050 0.437 RESID 3 (R): HA 4.426 4.426 3.995 0.431 RESID 3 (R): C 173.364 173.364 175.002 -1.638 RESID 3 (R): CA 53.333 53.333 54.913 -1.580 RESID 3 (R): CB 28.043 28.043 27.962 0.081 RESID 3 (R): H 8.544 8.544 8.376 0.168 RESID 4 (K): N 122.802 122.802 125.648 -2.846 RESID 4 (K): HA 4.322 4.322 4.302 0.020 RESID 4 (K): C 174.886 174.886 177.517 -2.631 RESID 4 (K): CA 51.775 51.775 55.246 -3.471 RESID 4 (K): CB 30.974 30.974 32.501 -1.527 RESID 4 (K): H 8.078 8.078 7.466 0.612 RESID 5 (G): N 112.276 112.276 113.313 -1.037 RESID 5 (G): C 173.904 173.904 175.919 -2.015 RESID 5 (G): CA 44.723 44.723 46.896 -2.173 RESID 5 (G): H 8.757 8.757 9.023 -0.266 RESID 6 (W): N 118.654 118.654 121.168 -2.514 RESID 6 (W): HA 4.554 4.554 4.681 -0.127 RESID 6 (W): C 175.181 175.181 177.465 -2.284 RESID 6 (W): CA 55.224 55.224 56.824 -1.600 RESID 6 (W): CB 25.139 25.139 27.952 -2.813 RESID 6 (W): H 7.960 7.960 7.815 0.145 RESID 7 (H): N 119.803 119.803 118.295 1.508 RESID 7 (H): HA 3.553 3.553 4.166 -0.613 RESID 7 (H): C 174.217 174.217 176.527 -2.310 RESID 7 (H): CA 53.862 53.862 57.687 -3.825 RESID 7 (H): CB 27.385 27.385 29.091 -1.706 RESID 7 (H): H 6.987 6.987 8.108 -1.121 RESID 8 (E): N 116.366 116.366 117.994 -1.628 RESID 8 (E): HA 4.012 4.012 4.109 -0.097 RESID 8 (E): C 174.029 174.029 176.939 -2.910 RESID 8 (E): CA 55.341 55.341 56.583 -1.242 RESID 8 (E): CB 26.724 26.724 29.712 -2.988 RESID 8 (E): H 7.632 7.632 7.593 0.039 RESID 9 (H): N 113.514 113.514 116.671 -3.157 RESID 9 (H): HA 4.914 4.914 4.779 0.135 RESID 9 (H): C 171.776 171.776 173.636 -1.860 RESID 9 (H): CA 52.450 52.450 56.658 -4.208 RESID 9 (H): CB 28.127 28.127 30.984 -2.857 RESID 9 (H): H 7.566 7.566 8.119 -0.553 RESID 10 (V): N 120.591 120.591 121.002 -0.411 RESID 10 (V): HA 4.578 4.578 4.491 0.087 RESID 10 (V): C 171.768 171.768 174.365 -2.597 RESID 10 (V): CA 59.230 59.230 60.892 -1.662 RESID 10 (V): CB 30.654 30.654 33.950 -3.296 RESID 10 (V): H 7.546 7.546 7.227 0.319 RESID 11 (T): N 115.204 115.204 122.646 -7.442 RESID 11 (T): HA 4.624 4.624 4.645 -0.021 RESID 11 (T): C 172.750 172.750 175.716 -2.966 RESID 11 (T): CA 57.381 57.381 61.297 -3.916 RESID 11 (T): CB 68.391 68.391 70.631 -2.240 RESID 11 (T): H 7.565 7.565 8.389 -0.825 RESID 12 (Q): N 120.246 120.246 123.606 -3.360 RESID 12 (Q): HA 3.865 3.865 3.918 -0.053 RESID 12 (Q): C 175.328 175.328 177.441 -2.113 RESID 12 (Q): CA 56.052 56.052 60.594 -4.542 RESID 12 (Q): CB 25.333 25.333 28.607 -3.274 RESID 12 (Q): H 8.935 8.935 8.941 -0.006 RESID 13 (D): N 117.843 117.843 118.921 -1.078 RESID 13 (D): HA 4.379 4.379 4.427 -0.048 RESID 13 (D): C 175.696 175.696 178.515 -2.819 RESID 13 (D): CA 54.399 54.399 57.062 -2.663 RESID 13 (D): CB 37.521 37.521 40.597 -3.076 RESID 13 (D): H 8.422 8.422 8.641 -0.219 RESID 14 (L): N 122.835 122.835 120.742 2.093 RESID 14 (L): HA 4.315 4.315 4.257 0.058 RESID 14 (L): C 176.384 176.384 178.524 -2.140 RESID 14 (L): CA 55.413 55.413 57.840 -2.427 RESID 14 (L): CB 38.916 38.916 41.770 -2.854 RESID 14 (L): H 7.653 7.653 7.750 -0.097 RESID 15 (R): N 118.184 118.184 118.895 -0.711 RESID 15 (R): HA 4.089 4.089 4.372 -0.283 RESID 15 (R): C 176.261 176.261 179.070 -2.809 RESID 15 (R): CA 57.573 57.573 59.210 -1.637 RESID 15 (R): CB 27.720 27.720 29.516 -1.796 RESID 15 (R): H 7.844 7.844 8.297 -0.453 RESID 16 (S): N 112.715 112.715 115.213 -2.498 RESID 16 (S): HA 4.140 4.140 4.349 -0.209 RESID 16 (S): C 174.640 174.640 176.603 -1.963 RESID 16 (S): CA 58.907 58.907 61.382 -2.475 RESID 16 (S): CB 60.023 60.023 63.062 -3.039 RESID 16 (S): H 8.439 8.439 8.699 -0.260 RESID 17 (H): N 121.920 121.920 123.542 -1.622 RESID 17 (H): HA 4.536 4.536 4.469 0.067 RESID 17 (H): C 174.763 174.763 177.654 -2.891 RESID 17 (H): CA 56.575 56.575 60.112 -3.537 RESID 17 (H): CB 26.721 26.721 29.829 -3.108 RESID 17 (H): H 8.054 8.054 8.019 0.035 RESID 18 (L): N 121.436 121.436 120.685 0.751 RESID 18 (L): HA 4.033 4.033 4.042 -0.009 RESID 18 (L): C 176.457 176.457 178.904 -2.447 RESID 18 (L): CA 55.367 55.367 58.067 -2.700 RESID 18 (L): CB 37.763 37.763 41.201 -3.438 RESID 18 (L): H 8.293 8.293 8.316 -0.023 RESID 19 (V): N 119.696 119.696 119.888 -0.192 RESID 19 (V): HA 3.472 3.472 3.473 -0.001 RESID 19 (V): C 175.131 175.131 177.475 -2.344 RESID 19 (V): CA 64.947 64.947 67.278 -2.330 RESID 19 (V): CB 28.784 28.784 31.365 -2.581 RESID 19 (V): H 8.353 8.353 8.398 -0.045 RESID 20 (H): N 116.899 116.899 119.893 -2.994 RESID 20 (H): HA 4.276 4.276 4.035 0.241 RESID 20 (H): C 174.567 174.567 177.414 -2.847 RESID 20 (H): CA 56.968 56.968 60.315 -3.347 RESID 20 (H): CB 26.581 26.581 29.709 -3.128 RESID 20 (H): H 7.902 7.902 8.412 -0.510 RESID 21 (K): N 119.225 119.225 118.802 0.423 RESID 21 (K): HA 3.989 3.989 3.817 0.172 RESID 21 (K): C 176.580 176.580 179.118 -2.538 RESID 21 (K): CA 55.995 55.995 59.429 -3.434 RESID 21 (K): CB 29.017 29.017 32.433 -3.416 RESID 21 (K): H 8.118 8.118 8.052 0.066 RESID 22 (L): N 121.345 121.345 121.282 0.063 RESID 22 (L): HA 3.993 3.993 3.862 0.131 RESID 22 (L): C 175.377 175.377 178.723 -3.346 RESID 22 (L): CA 55.995 55.995 58.314 -2.319 RESID 22 (L): CB 39.665 39.665 41.654 -1.989 RESID 22 (L): H 8.089 8.089 8.318 -0.229 RESID 23 (V): N 117.934 117.934 119.170 -1.236 RESID 23 (V): HA 3.472 3.472 3.654 -0.182 RESID 23 (V): C 174.960 174.960 178.465 -3.505 RESID 23 (V): CA 64.795 64.795 66.765 -1.970 RESID 23 (V): CB 28.782 28.782 31.088 -2.306 RESID 23 (V): H 8.064 8.064 8.458 -0.394 RESID 24 (Q): N 116.195 116.195 117.627 -1.432 RESID 24 (Q): HA 4.006 4.006 4.325 -0.319 RESID 24 (Q): C 174.419 174.419 178.300 -3.881 RESID 24 (Q): CA 55.338 55.338 58.364 -3.026 RESID 24 (Q): CB 26.172 26.172 28.493 -2.321 RESID 24 (Q): H 8.031 8.031 8.077 -0.046 RESID 25 (A): N 119.206 119.206 122.759 -3.553 RESID 25 (A): HA 4.168 4.168 4.192 -0.024 RESID 25 (A): C 175.549 175.549 179.518 -3.969 RESID 25 (A): CA 51.133 51.133 54.792 -3.659 RESID 25 (A): CB 16.264 16.264 18.466 -2.202 RESID 25 (A): H 7.604 7.604 8.106 -0.502 RESID 26 (I): N 114.074 114.074 117.507 -3.433 RESID 26 (I): HA 3.920 3.920 3.953 -0.033 RESID 26 (I): C 172.529 172.529 175.513 -2.984 RESID 26 (I): CA 60.102 60.102 63.360 -3.258 RESID 26 (I): CB 36.440 36.440 38.928 -2.488 RESID 26 (I): H 7.542 7.542 8.040 -0.498 RESID 27 (F): N 120.068 120.068 119.491 0.577 RESID 27 (F): HA 4.934 4.934 4.926 0.008 RESID 27 (F): CA 52.372 52.372 54.040 -1.668 RESID 27 (F): CB 37.499 37.499 39.967 -2.468 RESID 27 (F): H 8.164 8.164 8.186 -0.022 RESID 28 (P): HA 4.544 4.544 4.547 -0.003 RESID 28 (P): C 174.518 174.518 176.877 -2.359 RESID 28 (P): CA 61.110 61.110 62.543 -1.433 RESID 28 (P): CB 29.111 29.111 29.938 -0.827 RESID 29 (T): N 114.499 114.499 119.440 -4.941 RESID 29 (T): HA 4.608 4.608 4.301 0.307 RESID 29 (T): CA 55.840 55.840 60.141 -4.301 RESID 29 (T): CB 67.211 67.211 69.879 -2.668 RESID 29 (T): H 7.930 7.930 7.786 0.144 RESID 30 (P): HA 4.364 4.364 4.582 -0.218 RESID 30 (P): C 173.437 173.437 176.103 -2.666 RESID 30 (P): CA 60.692 60.692 63.776 -3.084 RESID 30 (P): CB 29.114 29.114 32.325 -3.211 RESID 31 (D): N 120.184 120.184 117.664 2.520 RESID 31 (D): HA 4.949 4.949 4.945 0.004 RESID 31 (D): CA 48.694 48.694 52.163 -3.469 RESID 31 (D): CB 39.143 39.143 43.209 -4.066 RESID 31 (D): H 7.961 7.961 7.601 0.360 RESID 32 (P): HA 4.272 4.272 4.284 -0.012 RESID 32 (P): C 175.328 175.328 177.463 -2.135 RESID 32 (P): CA 61.901 61.901 64.598 -2.697 RESID 32 (P): CB 29.248 29.248 31.759 -2.511 RESID 33 (A): N 120.566 120.566 120.613 -0.047 RESID 33 (A): HA 4.210 4.210 4.309 -0.099 RESID 33 (A): C 176.187 176.187 179.196 -3.009 RESID 33 (A): CA 50.893 50.893 53.892 -2.999 RESID 33 (A): CB 15.658 15.658 18.091 -2.433 RESID 33 (A): H 8.274 8.274 8.869 -0.595 RESID 34 (A): N 120.927 120.927 121.097 -0.170 RESID 34 (A): HA 4.304 4.304 4.269 0.035 RESID 34 (A): C 175.598 175.598 178.699 -3.101 RESID 34 (A): CA 50.483 50.483 54.046 -3.563 RESID 34 (A): CB 16.254 16.254 18.567 -2.313 RESID 34 (A): H 7.789 7.789 7.768 0.021 RESID 35 (L): N 117.437 117.437 118.026 -0.589 RESID 35 (L): HA 4.208 4.208 4.292 -0.084 RESID 35 (L): C 174.935 174.935 177.382 -2.447 RESID 35 (L): CA 53.227 53.227 55.691 -2.463 RESID 35 (L): CB 40.532 40.532 41.791 -1.259 RESID 35 (L): H 7.631 7.631 7.392 0.239 RESID 36 (K): N 118.675 118.675 116.207 2.468 RESID 36 (K): HA 4.323 4.323 4.526 -0.203 RESID 36 (K): C 173.609 173.609 175.984 -2.375 RESID 36 (K): CA 53.576 53.576 55.138 -1.562 RESID 36 (K): CB 29.871 29.871 33.371 -3.500 RESID 36 (K): H 7.809 7.809 7.534 0.275 RESID 37 (D): N 119.985 119.985 121.660 -1.675 RESID 37 (D): HA 4.609 4.609 4.639 -0.030 RESID 37 (D): C 174.198 174.198 177.202 -3.004 RESID 37 (D): CA 51.455 51.455 53.286 -1.831 RESID 37 (D): CB 39.301 39.301 43.314 -4.013 RESID 37 (D): H 7.844 7.844 7.373 0.471 RESID 38 (R): N 122.013 122.013 120.254 1.759 RESID 38 (R): HA 4.254 4.254 4.415 -0.161 RESID 38 (R): C 174.665 174.665 178.224 -3.559 RESID 38 (R): CA 54.613 54.613 58.154 -3.541 RESID 38 (R): CB 27.679 27.679 29.709 -2.030 RESID 38 (R): H 8.467 8.467 8.569 -0.102 RESID 39 (R): N 119.444 119.444 119.803 -0.359 RESID 39 (R): HA 4.205 4.205 4.112 0.093 RESID 39 (R): C 175.721 175.721 177.698 -1.977 RESID 39 (R): CA 55.600 55.600 58.541 -2.941 RESID 39 (R): CB 26.961 26.961 30.272 -3.311 RESID 39 (R): H 8.532 8.532 8.536 -0.004 RESID 40 (M): N 118.425 118.425 120.048 -1.623 RESID 40 (M): HA 4.450 4.450 4.109 0.341 RESID 40 (M): C 175.008 175.008 177.218 -2.210 RESID 40 (M): CA 53.438 53.438 58.840 -5.402 RESID 40 (M): CB 28.651 28.651 32.399 -3.748 RESID 40 (M): H 8.196 8.196 7.766 0.430 RESID 41 (E): N 119.303 119.303 117.946 1.357 RESID 41 (E): HA 4.011 4.011 3.892 0.119 RESID 41 (E): C 176.580 176.580 178.658 -2.078 RESID 41 (E): CA 57.107 57.107 59.569 -2.462 RESID 41 (E): CB 26.533 26.533 28.568 -2.035 RESID 41 (E): H 8.244 8.244 8.246 -0.002 RESID 42 (N): N 117.737 117.737 118.983 -1.246 RESID 42 (N): HA 4.603 4.603 4.540 0.063 RESID 42 (N): C 174.812 174.812 177.383 -2.571 RESID 42 (N): CA 52.865 52.865 55.608 -2.743 RESID 42 (N): CB 35.088 35.088 38.353 -3.265 RESID 42 (N): H 8.258 8.258 7.373 0.885 RESID 43 (L): N 122.870 122.870 120.454 2.416 RESID 43 (L): HA 4.233 4.233 3.989 0.244 RESID 43 (L): C 175.745 175.745 179.008 -3.263 RESID 43 (L): CA 55.147 55.147 57.859 -2.712 RESID 43 (L): CB 38.933 38.933 41.759 -2.826 RESID 43 (L): H 7.905 7.905 7.909 -0.004 RESID 44 (V): N 119.731 119.731 116.155 3.576 RESID 44 (V): HA 3.521 3.521 3.821 -0.300 RESID 44 (V): C 174.837 174.837 177.643 -2.806 RESID 44 (V): CA 64.133 64.133 65.354 -1.221 RESID 44 (V): CB 28.830 28.830 30.361 -1.531 RESID 44 (V): H 8.367 8.367 8.660 -0.293 RESID 45 (A): N 120.681 120.681 124.263 -3.582 RESID 45 (A): HA 4.085 4.085 3.967 0.118 RESID 45 (A): C 178.176 178.176 179.236 -1.060 RESID 45 (A): CA 52.667 52.667 55.205 -2.538 RESID 45 (A): CB 15.185 15.185 17.937 -2.752 RESID 45 (A): H 7.887 7.887 7.785 0.102 RESID 46 (Y): N 120.087 120.087 120.224 -0.137 RESID 46 (Y): HA 4.325 4.325 4.004 0.321 RESID 46 (Y): C 173.977 173.977 177.282 -3.305 RESID 46 (Y): CA 58.207 58.207 61.501 -3.294 RESID 46 (Y): CB 35.345 35.345 38.385 -3.039 RESID 46 (Y): H 7.948 7.948 8.214 -0.266 RESID 47 (A): N 122.205 122.205 121.380 0.825 RESID 47 (A): HA 3.768 3.768 3.671 0.097 RESID 47 (A): C 176.261 176.261 179.270 -3.009 RESID 47 (A): CA 52.425 52.425 55.308 -2.883 RESID 47 (A): CB 17.550 17.550 18.226 -0.676 RESID 47 (A): H 8.554 8.554 8.497 0.057 RESID 48 (K): N 116.038 116.038 118.749 -2.711 RESID 48 (K): HA 4.057 4.057 3.976 0.081 RESID 48 (K): C 177.390 177.390 179.040 -1.650 RESID 48 (K): CA 56.600 56.600 59.784 -3.184 RESID 48 (K): CB 30.002 30.002 32.474 -2.472 RESID 48 (K): H 8.688 8.688 8.447 0.241 RESID 49 (K): N 123.286 123.286 119.882 3.404 RESID 49 (K): HA 4.109 4.109 4.024 0.085 RESID 49 (K): C 176.040 176.040 178.991 -2.951 RESID 49 (K): CA 56.413 56.413 59.317 -2.904 RESID 49 (K): CB 29.309 29.309 32.059 -2.750 RESID 49 (K): H 7.787 7.787 8.104 -0.317 RESID 50 (V): N 119.334 119.334 121.132 -1.798 RESID 50 (V): HA 3.763 3.763 3.503 0.260 RESID 50 (V): C 175.770 175.770 177.798 -2.028 RESID 50 (V): CA 63.103 63.103 66.777 -3.674 RESID 50 (V): CB 28.798 28.798 31.334 -2.536 RESID 50 (V): H 8.138 8.138 8.044 0.094 RESID 51 (E): N 120.288 120.288 120.121 0.167 RESID 51 (E): HA 3.912 3.912 4.066 -0.154 RESID 51 (E): C 175.942 175.942 179.263 -3.321 RESID 51 (E): CA 58.680 58.680 59.801 -1.121 RESID 51 (E): CB 26.016 26.016 29.295 -3.279 RESID 51 (E): H 8.525 8.525 8.582 -0.057 RESID 52 (G): N 106.799 106.799 107.063 -0.264 RESID 52 (G): C 173.904 173.904 176.176 -2.272 RESID 52 (G): CA 44.610 44.610 47.177 -2.567 RESID 52 (G): H 8.136 8.136 8.530 -0.394 RESID 53 (D): N 122.458 122.458 122.824 -0.366 RESID 53 (D): HA 4.610 4.610 4.466 0.144 RESID 53 (D): C 177.292 177.292 178.549 -1.257 RESID 53 (D): CA 54.276 54.276 57.295 -3.019 RESID 53 (D): CB 37.403 37.403 41.024 -3.621 RESID 53 (D): H 8.216 8.216 7.898 0.318 RESID 54 (M): N 120.917 120.917 117.058 3.859 RESID 54 (M): HA 4.448 4.448 4.330 0.118 RESID 54 (M): C 174.984 174.984 178.538 -3.554 RESID 54 (M): CA 55.931 55.931 58.724 -2.793 RESID 54 (M): CB 29.526 29.526 32.455 -2.929 RESID 54 (M): H 8.160 8.160 7.973 0.187 RESID 55 (Y): N 121.289 121.289 122.151 -0.862 RESID 55 (Y): HA 4.372 4.372 3.876 0.496 RESID 55 (Y): C 175.205 175.205 178.500 -3.295 RESID 55 (Y): CA 59.261 59.261 62.281 -3.020 RESID 55 (Y): CB 36.197 36.197 38.490 -2.293 RESID 55 (Y): H 9.332 9.332 8.754 0.578 RESID 56 (E): N 114.558 114.558 117.175 -2.617 RESID 56 (E): HA 4.303 4.303 4.220 0.083 RESID 56 (E): C 175.500 175.500 177.925 -2.425 RESID 56 (E): CA 55.307 55.307 58.524 -3.217 RESID 56 (E): CB 27.416 27.416 29.329 -1.913 RESID 56 (E): H 8.026 8.026 8.383 -0.357 RESID 57 (S): N 112.751 112.751 113.354 -0.603 RESID 57 (S): HA 4.438 4.438 4.466 -0.028 RESID 57 (S): C 172.701 172.701 174.061 -1.360 RESID 57 (S): CA 57.594 57.594 59.170 -1.576 RESID 57 (S): CB 61.623 61.623 64.155 -2.532 RESID 57 (S): H 8.012 8.012 7.827 0.185 RESID 58 (A): N 123.837 123.837 122.418 1.419 RESID 58 (A): HA 4.245 4.245 4.326 -0.081 RESID 58 (A): C 175.377 175.377 176.099 -0.722 RESID 58 (A): CA 50.053 50.053 51.326 -1.273 RESID 58 (A): CB 16.741 16.741 20.644 -3.903 RESID 58 (A): H 8.210 8.210 7.355 0.855 RESID 59 (N): N 117.387 117.387 114.786 2.601 RESID 59 (N): HA 5.111 5.111 4.749 0.362 RESID 59 (N): C 171.375 171.375 173.618 -2.243 RESID 59 (N): CA 50.683 50.683 52.677 -1.994 RESID 59 (N): CB 37.456 37.456 39.334 -1.878 RESID 59 (N): H 9.204 9.204 8.424 0.780 RESID 60 (S): N 111.454 111.454 112.501 -1.047 RESID 60 (S): HA 3.777 3.777 3.557 0.220 RESID 60 (S): C 169.239 169.239 174.076 -4.837 RESID 60 (S): CA 53.783 53.783 56.761 -2.978 RESID 60 (S): CB 62.290 62.290 66.028 -3.738 RESID 60 (S): H 6.938 6.938 6.745 0.193 RESID 61 (R): N 121.891 121.891 121.552 0.339 RESID 61 (R): HA 3.264 3.264 4.081 -0.817 RESID 61 (R): C 174.346 174.346 176.826 -2.480 RESID 61 (R): CA 56.196 56.196 59.011 -2.815 RESID 61 (R): CB 27.429 27.429 29.789 -2.360 RESID 61 (R): H 8.712 8.712 8.821 -0.109 RESID 62 (D): N 116.930 116.930 117.289 -0.359 RESID 62 (D): HA 4.382 4.382 4.327 0.055 RESID 62 (D): C 176.040 176.040 178.113 -2.073 RESID 62 (D): CA 54.560 54.560 57.251 -2.691 RESID 62 (D): CB 37.727 37.727 39.290 -1.563 RESID 62 (D): H 8.158 8.158 8.631 -0.473 RESID 63 (E): N 121.169 121.169 121.696 -0.527 RESID 63 (E): HA 4.020 4.020 4.115 -0.095 RESID 63 (E): C 174.370 174.370 178.003 -3.633 RESID 63 (E): CA 56.967 56.967 58.780 -1.813 RESID 63 (E): H 7.812 7.812 7.593 0.219 RESID 64 (Y): N 121.536 121.536 121.364 0.172 RESID 64 (Y): HA 4.010 4.010 4.155 -0.145 RESID 64 (Y): C 173.315 173.315 177.643 -4.328 RESID 64 (Y): CA 58.106 58.106 60.892 -2.786 RESID 64 (Y): CB 36.026 36.026 38.182 -2.156 RESID 64 (Y): H 7.380 7.380 8.271 -0.891 RESID 65 (Y): N 115.653 115.653 119.887 -4.234 RESID 65 (Y): HA 3.994 3.994 3.606 0.388 RESID 65 (Y): C 176.089 176.089 177.311 -1.222 RESID 65 (Y): CA 58.106 58.106 60.740 -2.634 RESID 65 (Y): CB 35.063 35.063 37.832 -2.769 RESID 65 (Y): H 8.125 8.125 8.587 -0.462 RESID 66 (H): N 117.920 117.920 119.610 -1.690 RESID 66 (H): HA 4.313 4.313 4.372 -0.059 RESID 66 (H): C 174.370 174.370 177.337 -2.967 RESID 66 (H): CA 56.954 56.954 59.951 -2.997 RESID 66 (H): CB 26.053 26.053 30.571 -4.518 RESID 66 (H): H 8.284 8.284 7.832 0.452 RESID 67 (L): N 120.715 120.715 118.018 2.697 RESID 67 (L): HA 4.012 4.012 3.887 0.125 RESID 67 (L): C 178.004 178.004 178.843 -0.839 RESID 67 (L): CA 55.247 55.247 57.799 -2.552 RESID 67 (L): CB 39.051 39.051 40.876 -1.825 RESID 67 (L): H 9.048 9.048 8.593 0.455 RESID 68 (L): N 120.455 120.455 119.121 1.334 RESID 68 (L): HA 3.877 3.877 4.479 -0.602 RESID 68 (L): C 175.426 175.426 178.585 -3.159 RESID 68 (L): CA 55.107 55.107 57.245 -2.139 RESID 68 (L): CB 39.147 39.147 40.824 -1.677 RESID 68 (L): H 7.854 7.854 8.060 -0.206 RESID 69 (A): N 120.770 120.770 122.593 -1.823 RESID 69 (A): HA 3.897 3.897 3.982 -0.085 RESID 69 (A): C 177.341 177.341 179.902 -2.561 RESID 69 (A): CA 52.600 52.600 55.177 -2.577 RESID 69 (A): CB 15.404 15.404 17.910 -2.506 RESID 69 (A): H 8.151 8.151 8.388 -0.237 RESID 70 (E): N 117.527 117.527 118.617 -1.090 RESID 70 (E): HA 4.067 4.067 3.931 0.136 RESID 70 (E): C 177.931 177.931 179.034 -1.103 RESID 70 (E): CA 56.405 56.405 59.170 -2.765 RESID 70 (E): CB 27.008 27.008 29.249 -2.241 RESID 70 (E): H 8.299 8.299 8.100 0.199 RESID 71 (K): N 119.753 119.753 120.518 -0.765 RESID 71 (K): HA 4.188 4.188 4.133 0.055 RESID 71 (K): C 174.960 174.960 179.030 -4.070 RESID 71 (K): CA 55.184 55.184 58.837 -3.653 RESID 71 (K): CB 28.987 28.987 31.892 -2.905 RESID 71 (K): H 7.921 7.921 7.862 0.059 RESID 72 (I): N 118.881 118.881 120.677 -1.796 RESID 72 (I): HA 3.511 3.511 3.771 -0.260 RESID 72 (I): C 174.518 174.518 176.703 -2.185 RESID 72 (I): CA 63.283 63.283 64.322 -1.039 RESID 72 (I): CB 35.069 35.069 38.101 -3.032 RESID 72 (I): H 8.239 8.239 8.399 -0.160 RESID 73 (Y): N 118.976 118.976 121.167 -2.191 RESID 73 (Y): HA 4.308 4.308 3.959 0.349 RESID 73 (Y): C 175.672 175.672 177.475 -1.803 RESID 73 (Y): CA 58.207 58.207 62.229 -4.022 RESID 73 (Y): CB 35.287 35.287 38.375 -3.088 RESID 73 (Y): H 7.954 7.954 8.055 -0.101 RESID 74 (K): N 118.853 118.853 118.433 0.420 RESID 74 (K): HA 3.889 3.889 3.941 -0.052 RESID 74 (K): C 176.826 176.826 178.615 -1.789 RESID 74 (K): CA 57.000 57.000 59.475 -2.475 RESID 74 (K): CB 29.969 29.969 32.142 -2.173 RESID 74 (K): H 8.227 8.227 8.127 0.100 RESID 75 (I): N 120.671 120.671 121.693 -1.022 RESID 75 (I): HA 3.795 3.795 3.691 0.104 RESID 75 (I): C 175.131 175.131 177.878 -2.747 RESID 75 (I): CA 62.428 62.428 63.942 -1.514 RESID 75 (I): CB 35.443 35.443 37.577 -2.134 RESID 75 (I): H 8.361 8.361 7.916 0.445 RESID 76 (Q): N 118.685 118.685 119.143 -0.458 RESID 76 (Q): HA 3.996 3.996 3.931 0.065 RESID 76 (Q): C 176.580 176.580 178.552 -1.972 RESID 76 (Q): CA 56.813 56.813 59.180 -2.367 RESID 76 (Q): CB 25.469 25.469 28.682 -3.213 RESID 76 (Q): H 8.369 8.369 8.066 0.303 RESID 77 (K): N 119.639 119.639 117.981 1.658 RESID 77 (K): HA 4.028 4.028 3.973 0.055 RESID 77 (K): C 176.359 176.359 178.878 -2.519 RESID 77 (K): CA 55.760 55.760 58.975 -3.215 RESID 77 (K): CB 29.093 29.093 31.827 -2.734 RESID 77 (K): H 8.205 8.205 7.722 0.483 RESID 78 (E): N 120.496 120.496 121.621 -1.125 RESID 78 (E): HA 4.090 4.090 4.038 0.052 RESID 78 (E): C 176.678 176.678 178.659 -1.981 RESID 78 (E): CA 56.173 56.173 59.125 -2.952 RESID 78 (E): CB 26.691 26.691 29.197 -2.506 RESID 78 (E): H 8.102 8.102 8.058 0.044 RESID 79 (L): N 119.773 119.773 117.844 1.929 RESID 79 (L): HA 4.104 4.104 4.060 0.044 RESID 79 (L): C 176.850 176.850 179.126 -2.276 RESID 79 (L): CA 54.960 54.960 58.495 -3.535 RESID 79 (L): CB 38.857 38.857 41.108 -2.252 RESID 79 (L): H 8.258 8.258 7.947 0.311 RESID 80 (E): N 120.071 120.071 120.304 -0.233 RESID 80 (E): C 176.285 176.285 179.162 -2.877 RESID 80 (E): H 8.008 8.008 8.338 -0.330 RESID 81 (E): HA 4.107 4.107 4.068 0.039 RESID 81 (E): C 176.065 176.065 178.485 -2.420 RESID 81 (E): CA 56.373 56.373 58.844 -2.471 RESID 81 (E): CB 26.969 26.969 29.660 -2.691 RESID 82 (K): HA 4.174 4.174 4.119 0.055 RESID 82 (K): C 176.261 176.261 178.969 -2.708 RESID 82 (K): CA 55.453 55.453 58.192 -2.739 RESID 82 (K): CB 27.001 27.001 32.111 -5.110 RESID 83 (R): N 119.231 119.231 120.139 -0.908 RESID 83 (R): HA 4.180 4.180 4.195 -0.015 RESID 83 (R): C 175.033 175.033 177.419 -2.386 RESID 83 (R): CA 55.588 55.588 57.840 -2.252 RESID 83 (R): CB 27.996 27.996 30.080 -2.084 RESID 83 (R): H 7.992 7.992 8.038 -0.046 RESID 84 (R): N 118.933 118.933 118.290 0.643 RESID 84 (R): HA 4.263 4.263 4.361 -0.098 RESID 84 (R): C 174.321 174.321 176.522 -2.201 RESID 84 (R): CA 54.578 54.578 57.488 -2.910 RESID 84 (R): CB 28.051 28.051 31.948 -3.897 RESID 84 (R): H 7.934 7.934 8.052 -0.118 RESID 85 (S): N 115.135 115.135 114.480 0.655 RESID 85 (S): HA 4.444 4.444 4.720 -0.276 RESID 85 (S): C 171.547 171.547 173.389 -1.842 RESID 85 (S): CA 56.279 56.279 58.514 -2.235 RESID 85 (S): CB 60.910 60.910 64.723 -3.813 RESID 85 (S): H 7.992 7.992 7.609 0.383 RESID 86 (R): N 122.081 122.081 121.385 0.696 RESID 86 (R): HA 4.430 4.430 4.543 -0.113 RESID 86 (R): C 172.480 172.480 174.782 -2.302 RESID 86 (R): CA 53.280 53.280 55.719 -2.439 RESID 86 (R): CB 27.876 27.876 30.907 -3.031 RESID 86 (R): H 7.945 7.945 8.208 -0.263 N HA C CA CB H RESID 3 (R): 0.437 0.431 -1.638 -1.580 0.081 0.168 RESID 4 (K): -2.846 0.020 -2.631 -3.471 -1.527 0.612 RESID 5 (G): -1.037 ----- -2.015 -2.173 ----- -0.266 RESID 6 (W): -2.514 -0.127 -2.284 -1.600 -2.813 0.145 RESID 7 (H): 1.508 -0.613 -2.310 -3.825 -1.706 -1.121 RESID 8 (E): -1.628 -0.097 -2.910 -1.242 -2.988 0.039 RESID 9 (H): -3.157 0.135 -1.860 -4.208 -2.857 -0.553 RESID 10 (V): -0.411 0.087 -2.597 -1.662 -3.296 0.319 RESID 11 (T): -7.442 -0.021 -2.966 -3.916 -2.240 -0.825 RESID 12 (Q): -3.360 -0.053 -2.113 -4.542 -3.274 -0.006 RESID 13 (D): -1.078 -0.048 -2.819 -2.663 -3.076 -0.219 RESID 14 (L): 2.093 0.058 -2.140 -2.427 -2.854 -0.097 RESID 15 (R): -0.711 -0.283 -2.809 -1.637 -1.796 -0.453 RESID 16 (S): -2.498 -0.209 -1.963 -2.475 -3.039 -0.260 RESID 17 (H): -1.622 0.067 -2.891 -3.537 -3.108 0.035 RESID 18 (L): 0.751 -0.009 -2.447 -2.700 -3.438 -0.023 RESID 19 (V): -0.192 -0.001 -2.344 -2.330 -2.581 -0.045 RESID 20 (H): -2.994 0.241 -2.847 -3.347 -3.128 -0.510 RESID 21 (K): 0.423 0.172 -2.538 -3.434 -3.416 0.066 RESID 22 (L): 0.063 0.131 -3.346 -2.319 -1.989 -0.229 RESID 23 (V): -1.236 -0.182 -3.505 -1.970 -2.306 -0.394 RESID 24 (Q): -1.432 -0.319 -3.881 -3.026 -2.321 -0.046 RESID 25 (A): -3.553 -0.024 -3.969 -3.659 -2.202 -0.502 RESID 26 (I): -3.433 -0.033 -2.984 -3.258 -2.488 -0.498 RESID 27 (F): 0.577 0.008 ----- -1.668 -2.468 -0.022 RESID 28 (P): ----- -0.003 -2.359 -1.433 -0.827 ----- RESID 29 (T): -4.941 0.307 ----- -4.301 -2.668 0.144 RESID 30 (P): ----- -0.218 -2.666 -3.084 -3.211 ----- RESID 31 (D): 2.520 0.004 ----- -3.469 -4.066 0.360 RESID 32 (P): ----- -0.012 -2.135 -2.697 -2.511 ----- RESID 33 (A): -0.047 -0.099 -3.009 -2.999 -2.433 -0.595 RESID 34 (A): -0.170 0.035 -3.101 -3.563 -2.313 0.021 RESID 35 (L): -0.589 -0.084 -2.447 -2.463 -1.259 0.239 RESID 36 (K): 2.468 -0.203 -2.375 -1.562 -3.500 0.275 RESID 37 (D): -1.675 -0.030 -3.004 -1.831 -4.013 0.471 RESID 38 (R): 1.759 -0.161 -3.559 -3.541 -2.030 -0.102 RESID 39 (R): -0.359 0.093 -1.977 -2.941 -3.311 -0.004 RESID 40 (M): -1.623 0.341 -2.210 -5.402 -3.748 0.430 RESID 41 (E): 1.357 0.119 -2.078 -2.462 -2.035 -0.002 RESID 42 (N): -1.246 0.063 -2.571 -2.743 -3.265 0.885 RESID 43 (L): 2.416 0.244 -3.263 -2.712 -2.826 -0.004 RESID 44 (V): 3.576 -0.300 -2.806 -1.221 -1.531 -0.293 RESID 45 (A): -3.582 0.118 -1.060 -2.538 -2.752 0.102 RESID 46 (Y): -0.137 0.321 -3.305 -3.294 -3.039 -0.266 RESID 47 (A): 0.825 0.097 -3.009 -2.883 -0.676 0.057 RESID 48 (K): -2.711 0.081 -1.650 -3.184 -2.472 0.241 RESID 49 (K): 3.404 0.085 -2.951 -2.904 -2.750 -0.317 RESID 50 (V): -1.798 0.260 -2.028 -3.674 -2.536 0.094 RESID 51 (E): 0.167 -0.154 -3.321 -1.121 -3.279 -0.057 RESID 52 (G): -0.264 ----- -2.272 -2.567 ----- -0.394 RESID 53 (D): -0.366 0.144 -1.257 -3.019 -3.621 0.318 RESID 54 (M): 3.859 0.118 -3.554 -2.793 -2.929 0.187 RESID 55 (Y): -0.862 0.496 -3.295 -3.020 -2.293 0.578 RESID 56 (E): -2.617 0.083 -2.425 -3.217 -1.913 -0.357 RESID 57 (S): -0.603 -0.028 -1.360 -1.576 -2.532 0.185 RESID 58 (A): 1.419 -0.081 -0.722 -1.273 -3.903 0.855 RESID 59 (N): 2.601 0.362 -2.243 -1.994 -1.878 0.780 RESID 60 (S): -1.047 0.220 -4.837 -2.978 -3.738 0.193 RESID 61 (R): 0.339 -0.817 -2.480 -2.815 -2.360 -0.109 RESID 62 (D): -0.359 0.055 -2.073 -2.691 -1.563 -0.473 RESID 63 (E): -0.527 -0.095 -3.633 -1.813 ----- 0.219 RESID 64 (Y): 0.172 -0.145 -4.328 -2.786 -2.156 -0.891 RESID 65 (Y): -4.234 0.388 -1.222 -2.634 -2.769 -0.462 RESID 66 (H): -1.690 -0.059 -2.967 -2.997 -4.518 0.452 RESID 67 (L): 2.697 0.125 -0.839 -2.552 -1.825 0.455 RESID 68 (L): 1.334 -0.602 -3.159 -2.139 -1.677 -0.206 RESID 69 (A): -1.823 -0.085 -2.561 -2.577 -2.506 -0.237 RESID 70 (E): -1.090 0.136 -1.103 -2.765 -2.241 0.199 RESID 71 (K): -0.765 0.055 -4.070 -3.653 -2.905 0.059 RESID 72 (I): -1.796 -0.260 -2.185 -1.039 -3.032 -0.160 RESID 73 (Y): -2.191 0.349 -1.803 -4.022 -3.088 -0.101 RESID 74 (K): 0.420 -0.052 -1.789 -2.475 -2.173 0.100 RESID 75 (I): -1.022 0.104 -2.747 -1.514 -2.134 0.445 RESID 76 (Q): -0.458 0.065 -1.972 -2.367 -3.213 0.303 RESID 77 (K): 1.658 0.055 -2.519 -3.215 -2.734 0.483 RESID 78 (E): -1.125 0.052 -1.981 -2.952 -2.506 0.044 RESID 79 (L): 1.929 0.044 -2.276 -3.535 -2.252 0.311 RESID 80 (E): -0.233 ----- -2.877 ----- ----- -0.330 RESID 81 (E): ----- 0.039 -2.420 -2.471 -2.691 ----- RESID 82 (K): ----- 0.055 -2.708 -2.739 -5.110 ----- RESID 83 (R): -0.908 -0.015 -2.386 -2.252 -2.084 -0.046 RESID 84 (R): 0.643 -0.098 -2.201 -2.910 -3.897 -0.118 RESID 85 (S): 0.655 -0.276 -1.842 -2.235 -3.813 0.383 RESID 86 (R): 0.696 -0.113 -2.302 -2.439 -3.031 -0.263 DATA CS_STAT_INFO N RMS: 2.083 ppm Count: 80 Average Difference: 0.487 +/- 2.038 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 86 Average Difference: -0.011 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 2.649 ppm Count: 82 Average Difference: 2.538 +/- 0.765 ppm DATA CS_STAT_INFO CA RMS: 2.822 ppm Count: 84 Average Difference: 2.696 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 2.787 ppm Count: 81 Average Difference: 2.659 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 80 Average Difference: 0.005 +/- 0.379 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.584 119.584 119.532 0.052 RESID 2 (V): HA 4.209 4.209 3.805 0.404 RESID 2 (V): C 173.265 173.265 174.624 -1.359 RESID 2 (V): CA 59.306 59.306 62.352 -3.046 RESID 2 (V): CB 30.293 30.293 32.257 -1.964 RESID 2 (V): H 8.548 8.548 8.091 0.457 RESID 3 (R): N 125.487 125.487 121.812 3.675 RESID 3 (R): HA 4.426 4.426 4.414 0.012 RESID 3 (R): C 173.364 173.364 175.243 -1.879 RESID 3 (R): CA 53.333 53.333 55.413 -2.080 RESID 3 (R): CB 28.043 28.043 30.123 -2.080 RESID 3 (R): H 8.544 8.544 8.134 0.410 RESID 4 (K): N 122.802 122.802 120.467 2.335 RESID 4 (K): HA 4.322 4.322 4.097 0.225 RESID 4 (K): C 174.886 174.886 177.027 -2.141 RESID 4 (K): CA 51.775 51.775 55.967 -4.192 RESID 4 (K): CB 30.974 30.974 31.050 -0.076 RESID 4 (K): H 8.078 8.078 7.623 0.455 RESID 5 (G): N 112.276 112.276 113.203 -0.927 RESID 5 (G): C 173.904 173.904 175.849 -1.945 RESID 5 (G): CA 44.723 44.723 46.753 -2.030 RESID 5 (G): H 8.757 8.757 8.827 -0.070 RESID 6 (W): N 118.654 118.654 121.471 -2.817 RESID 6 (W): HA 4.554 4.554 4.570 -0.016 RESID 6 (W): C 175.181 175.181 177.508 -2.327 RESID 6 (W): CA 55.224 55.224 57.404 -2.180 RESID 6 (W): CB 25.139 25.139 27.891 -2.752 RESID 6 (W): H 7.960 7.960 7.928 0.032 RESID 7 (H): N 119.803 119.803 117.070 2.733 RESID 7 (H): HA 3.553 3.553 4.069 -0.516 RESID 7 (H): C 174.217 174.217 176.535 -2.318 RESID 7 (H): CA 53.862 53.862 57.193 -3.331 RESID 7 (H): CB 27.385 27.385 28.758 -1.373 RESID 7 (H): H 6.987 6.987 7.704 -0.717 RESID 8 (E): N 116.366 116.366 118.822 -2.456 RESID 8 (E): HA 4.012 4.012 4.145 -0.133 RESID 8 (E): C 174.029 174.029 177.445 -3.416 RESID 8 (E): CA 55.341 55.341 57.415 -2.074 RESID 8 (E): CB 26.724 26.724 29.972 -3.248 RESID 8 (E): H 7.632 7.632 7.980 -0.348 RESID 9 (H): N 113.514 113.514 116.416 -2.902 RESID 9 (H): HA 4.914 4.914 4.591 0.323 RESID 9 (H): C 171.776 171.776 173.820 -2.044 RESID 9 (H): CA 52.450 52.450 56.985 -4.535 RESID 9 (H): CB 28.127 28.127 30.896 -2.769 RESID 9 (H): H 7.566 7.566 7.978 -0.412 RESID 10 (V): N 120.591 120.591 118.882 1.709 RESID 10 (V): HA 4.578 4.578 4.569 0.009 RESID 10 (V): C 171.768 171.768 174.365 -2.597 RESID 10 (V): CA 59.230 59.230 61.282 -2.052 RESID 10 (V): CB 30.654 30.654 34.405 -3.751 RESID 10 (V): H 7.546 7.546 7.631 -0.085 RESID 11 (T): N 115.204 115.204 120.962 -5.758 RESID 11 (T): HA 4.624 4.624 4.709 -0.085 RESID 11 (T): C 172.750 172.750 175.556 -2.806 RESID 11 (T): CA 57.381 57.381 60.170 -2.789 RESID 11 (T): CB 68.391 68.391 70.406 -2.015 RESID 11 (T): H 7.565 7.565 8.263 -0.698 RESID 12 (Q): N 120.246 120.246 121.063 -0.817 RESID 12 (Q): HA 3.865 3.865 3.897 -0.032 RESID 12 (Q): C 175.328 175.328 177.380 -2.052 RESID 12 (Q): CA 56.052 56.052 60.422 -4.370 RESID 12 (Q): CB 25.333 25.333 28.305 -2.972 RESID 12 (Q): H 8.935 8.935 8.816 0.119 RESID 13 (D): N 117.843 117.843 118.210 -0.367 RESID 13 (D): HA 4.379 4.379 4.383 -0.004 RESID 13 (D): C 175.696 175.696 178.462 -2.766 RESID 13 (D): CA 54.399 54.399 56.876 -2.477 RESID 13 (D): CB 37.521 37.521 39.890 -2.369 RESID 13 (D): H 8.422 8.422 8.774 -0.352 RESID 14 (L): N 122.835 122.835 121.847 0.988 RESID 14 (L): HA 4.315 4.315 4.281 0.034 RESID 14 (L): C 176.384 176.384 178.492 -2.108 RESID 14 (L): CA 55.413 55.413 57.472 -2.059 RESID 14 (L): CB 38.916 38.916 42.013 -3.097 RESID 14 (L): H 7.653 7.653 7.569 0.084 RESID 15 (R): N 118.184 118.184 119.315 -1.131 RESID 15 (R): HA 4.089 4.089 4.433 -0.344 RESID 15 (R): C 176.261 176.261 179.126 -2.865 RESID 15 (R): CA 57.573 57.573 59.229 -1.656 RESID 15 (R): CB 27.720 27.720 29.550 -1.830 RESID 15 (R): H 7.844 7.844 8.232 -0.388 RESID 16 (S): N 112.715 112.715 115.050 -2.335 RESID 16 (S): HA 4.140 4.140 4.291 -0.151 RESID 16 (S): C 174.640 174.640 176.652 -2.012 RESID 16 (S): CA 58.907 58.907 61.156 -2.249 RESID 16 (S): CB 60.023 60.023 63.118 -3.095 RESID 16 (S): H 8.439 8.439 8.806 -0.367 RESID 17 (H): N 121.920 121.920 123.040 -1.120 RESID 17 (H): HA 4.536 4.536 4.345 0.191 RESID 17 (H): C 174.763 174.763 177.486 -2.723 RESID 17 (H): CA 56.575 56.575 60.191 -3.616 RESID 17 (H): CB 26.721 26.721 29.889 -3.168 RESID 17 (H): H 8.054 8.054 7.948 0.106 RESID 18 (L): N 121.436 121.436 119.539 1.897 RESID 18 (L): HA 4.033 4.033 4.088 -0.055 RESID 18 (L): C 176.457 176.457 179.172 -2.715 RESID 18 (L): CA 55.367 55.367 57.365 -1.998 RESID 18 (L): CB 37.763 37.763 40.408 -2.645 RESID 18 (L): H 8.293 8.293 8.108 0.185 RESID 19 (V): N 119.696 119.696 120.031 -0.335 RESID 19 (V): HA 3.472 3.472 3.491 -0.019 RESID 19 (V): C 175.131 175.131 177.807 -2.676 RESID 19 (V): CA 64.947 64.947 67.278 -2.331 RESID 19 (V): CB 28.784 28.784 31.307 -2.523 RESID 19 (V): H 8.353 8.353 8.368 -0.015 RESID 20 (H): N 116.899 116.899 119.328 -2.429 RESID 20 (H): HA 4.276 4.276 4.172 0.104 RESID 20 (H): C 174.567 174.567 177.484 -2.917 RESID 20 (H): CA 56.968 56.968 60.374 -3.406 RESID 20 (H): CB 26.581 26.581 29.875 -3.294 RESID 20 (H): H 7.902 7.902 8.198 -0.296 RESID 21 (K): N 119.225 119.225 119.630 -0.405 RESID 21 (K): HA 3.989 3.989 4.304 -0.315 RESID 21 (K): C 176.580 176.580 179.135 -2.555 RESID 21 (K): CA 55.995 55.995 58.399 -2.404 RESID 21 (K): CB 29.017 29.017 32.067 -3.050 RESID 21 (K): H 8.118 8.118 7.842 0.276 RESID 22 (L): N 121.345 121.345 120.935 0.410 RESID 22 (L): HA 3.993 3.993 3.972 0.021 RESID 22 (L): C 175.377 175.377 178.710 -3.333 RESID 22 (L): CA 55.995 55.995 58.369 -2.374 RESID 22 (L): CB 39.665 39.665 41.533 -1.868 RESID 22 (L): H 8.089 8.089 8.419 -0.330 RESID 23 (V): N 117.934 117.934 119.652 -1.718 RESID 23 (V): HA 3.472 3.472 3.598 -0.126 RESID 23 (V): C 174.960 174.960 177.963 -3.003 RESID 23 (V): CA 64.795 64.795 67.737 -2.942 RESID 23 (V): CB 28.782 28.782 31.561 -2.779 RESID 23 (V): H 8.064 8.064 8.036 0.028 RESID 24 (Q): N 116.195 116.195 118.253 -2.058 RESID 24 (Q): HA 4.006 4.006 4.125 -0.119 RESID 24 (Q): C 174.419 174.419 178.327 -3.908 RESID 24 (Q): CA 55.338 55.338 58.706 -3.368 RESID 24 (Q): CB 26.172 26.172 28.645 -2.473 RESID 24 (Q): H 8.031 8.031 7.953 0.078 RESID 25 (A): N 119.206 119.206 122.008 -2.802 RESID 25 (A): HA 4.168 4.168 4.192 -0.024 RESID 25 (A): C 175.549 175.549 179.516 -3.967 RESID 25 (A): CA 51.133 51.133 54.654 -3.522 RESID 25 (A): CB 16.264 16.264 18.687 -2.423 RESID 25 (A): H 7.604 7.604 8.131 -0.527 RESID 26 (I): N 114.074 114.074 117.711 -3.637 RESID 26 (I): HA 3.920 3.920 3.934 -0.014 RESID 26 (I): C 172.529 172.529 175.393 -2.864 RESID 26 (I): CA 60.102 60.102 63.040 -2.938 RESID 26 (I): CB 36.440 36.440 38.866 -2.426 RESID 26 (I): H 7.542 7.542 7.960 -0.418 RESID 27 (F): N 120.068 120.068 121.457 -1.389 RESID 27 (F): HA 4.934 4.934 4.962 -0.028 RESID 27 (F): CA 52.372 52.372 53.786 -1.414 RESID 27 (F): CB 37.499 37.499 40.330 -2.830 RESID 27 (F): H 8.164 8.164 8.339 -0.175 RESID 28 (P): HA 4.544 4.544 4.481 0.063 RESID 28 (P): C 174.518 174.518 176.413 -1.895 RESID 28 (P): CA 61.110 61.110 62.489 -1.379 RESID 28 (P): CB 29.111 29.111 30.062 -0.951 RESID 29 (T): N 114.499 114.499 119.189 -4.690 RESID 29 (T): HA 4.608 4.608 3.487 1.121 RESID 29 (T): CA 55.840 55.840 60.172 -4.332 RESID 29 (T): CB 67.211 67.211 69.990 -2.779 RESID 29 (T): H 7.930 7.930 7.600 0.330 RESID 30 (P): HA 4.364 4.364 4.531 -0.167 RESID 30 (P): C 173.437 173.437 175.939 -2.502 RESID 30 (P): CA 60.692 60.692 63.720 -3.028 RESID 30 (P): CB 29.114 29.114 32.428 -3.314 RESID 31 (D): N 120.184 120.184 118.333 1.851 RESID 31 (D): HA 4.949 4.949 4.960 -0.011 RESID 31 (D): CA 48.694 48.694 51.582 -2.888 RESID 31 (D): CB 39.143 39.143 44.044 -4.901 RESID 31 (D): H 7.961 7.961 7.607 0.354 RESID 32 (P): HA 4.272 4.272 4.347 -0.075 RESID 32 (P): C 175.328 175.328 177.364 -2.036 RESID 32 (P): CA 61.901 61.901 64.675 -2.774 RESID 32 (P): CB 29.248 29.248 31.999 -2.751 RESID 33 (A): N 120.566 120.566 120.159 0.407 RESID 33 (A): HA 4.210 4.210 4.340 -0.130 RESID 33 (A): C 176.187 176.187 179.165 -2.978 RESID 33 (A): CA 50.893 50.893 53.695 -2.802 RESID 33 (A): CB 15.658 15.658 18.076 -2.418 RESID 33 (A): H 8.274 8.274 9.146 -0.872 RESID 34 (A): N 120.927 120.927 121.125 -0.198 RESID 34 (A): HA 4.304 4.304 4.363 -0.059 RESID 34 (A): C 175.598 175.598 178.761 -3.163 RESID 34 (A): CA 50.483 50.483 53.856 -3.373 RESID 34 (A): CB 16.254 16.254 18.827 -2.573 RESID 34 (A): H 7.789 7.789 7.898 -0.109 RESID 35 (L): N 117.437 117.437 118.548 -1.111 RESID 35 (L): HA 4.208 4.208 4.286 -0.078 RESID 35 (L): C 174.935 174.935 176.893 -1.958 RESID 35 (L): CA 53.227 53.227 55.877 -2.650 RESID 35 (L): CB 40.532 40.532 41.596 -1.064 RESID 35 (L): H 7.631 7.631 7.495 0.136 RESID 36 (K): N 118.675 118.675 116.118 2.557 RESID 36 (K): HA 4.323 4.323 4.519 -0.196 RESID 36 (K): C 173.609 173.609 176.081 -2.472 RESID 36 (K): CA 53.576 53.576 54.955 -1.379 RESID 36 (K): CB 29.871 29.871 33.229 -3.358 RESID 36 (K): H 7.809 7.809 7.470 0.339 RESID 37 (D): N 119.985 119.985 122.217 -2.232 RESID 37 (D): HA 4.609 4.609 4.543 0.066 RESID 37 (D): C 174.198 174.198 177.240 -3.042 RESID 37 (D): CA 51.455 51.455 53.658 -2.203 RESID 37 (D): CB 39.301 39.301 43.186 -3.885 RESID 37 (D): H 7.844 7.844 7.371 0.473 RESID 38 (R): N 122.013 122.013 120.195 1.818 RESID 38 (R): HA 4.254 4.254 4.349 -0.095 RESID 38 (R): C 174.665 174.665 178.175 -3.510 RESID 38 (R): CA 54.613 54.613 58.149 -3.536 RESID 38 (R): CB 27.679 27.679 29.711 -2.032 RESID 38 (R): H 8.467 8.467 8.507 -0.040 RESID 39 (R): N 119.444 119.444 119.750 -0.306 RESID 39 (R): HA 4.205 4.205 4.071 0.134 RESID 39 (R): C 175.721 175.721 177.611 -1.890 RESID 39 (R): CA 55.600 55.600 58.349 -2.749 RESID 39 (R): CB 26.961 26.961 30.099 -3.138 RESID 39 (R): H 8.532 8.532 8.496 0.036 RESID 40 (M): N 118.425 118.425 119.238 -0.813 RESID 40 (M): HA 4.450 4.450 4.014 0.436 RESID 40 (M): C 175.008 175.008 176.929 -1.921 RESID 40 (M): CA 53.438 53.438 58.020 -4.582 RESID 40 (M): CB 28.651 28.651 31.887 -3.236 RESID 40 (M): H 8.196 8.196 7.596 0.600 RESID 41 (E): N 119.303 119.303 117.223 2.080 RESID 41 (E): HA 4.011 4.011 3.897 0.114 RESID 41 (E): C 176.580 176.580 178.766 -2.186 RESID 41 (E): CA 57.107 57.107 59.578 -2.471 RESID 41 (E): CB 26.533 26.533 28.365 -1.832 RESID 41 (E): H 8.244 8.244 8.519 -0.275 RESID 42 (N): N 117.737 117.737 119.019 -1.282 RESID 42 (N): HA 4.603 4.603 4.545 0.058 RESID 42 (N): C 174.812 174.812 177.517 -2.705 RESID 42 (N): CA 52.865 52.865 55.663 -2.798 RESID 42 (N): CB 35.088 35.088 38.345 -3.257 RESID 42 (N): H 8.258 8.258 7.463 0.795 RESID 43 (L): N 122.870 122.870 120.641 2.229 RESID 43 (L): HA 4.233 4.233 4.044 0.189 RESID 43 (L): C 175.745 175.745 179.033 -3.288 RESID 43 (L): CA 55.147 55.147 57.999 -2.852 RESID 43 (L): CB 38.933 38.933 41.958 -3.025 RESID 43 (L): H 7.905 7.905 7.846 0.059 RESID 44 (V): N 119.731 119.731 119.079 0.652 RESID 44 (V): HA 3.521 3.521 3.801 -0.280 RESID 44 (V): C 174.837 174.837 176.789 -1.952 RESID 44 (V): CA 64.133 64.133 65.159 -1.026 RESID 44 (V): CB 28.830 28.830 31.870 -3.040 RESID 44 (V): H 8.367 8.367 8.674 -0.307 RESID 45 (A): N 120.681 120.681 123.600 -2.919 RESID 45 (A): HA 4.085 4.085 3.995 0.090 RESID 45 (A): C 178.176 178.176 179.117 -0.941 RESID 45 (A): CA 52.667 52.667 55.341 -2.674 RESID 45 (A): CB 15.185 15.185 17.785 -2.600 RESID 45 (A): H 7.887 7.887 7.732 0.155 RESID 46 (Y): N 120.087 120.087 120.325 -0.238 RESID 46 (Y): HA 4.325 4.325 3.998 0.327 RESID 46 (Y): C 173.977 173.977 177.269 -3.292 RESID 46 (Y): CA 58.207 58.207 61.538 -3.331 RESID 46 (Y): CB 35.345 35.345 38.353 -3.008 RESID 46 (Y): H 7.948 7.948 8.160 -0.212 RESID 47 (A): N 122.205 122.205 121.410 0.795 RESID 47 (A): HA 3.768 3.768 3.682 0.086 RESID 47 (A): C 176.261 176.261 179.274 -3.013 RESID 47 (A): CA 52.425 52.425 55.438 -3.013 RESID 47 (A): CB 17.550 17.550 18.190 -0.640 RESID 47 (A): H 8.554 8.554 8.486 0.068 RESID 48 (K): N 116.038 116.038 118.624 -2.586 RESID 48 (K): HA 4.057 4.057 3.963 0.094 RESID 48 (K): C 177.390 177.390 179.051 -1.661 RESID 48 (K): CA 56.600 56.600 59.879 -3.279 RESID 48 (K): CB 30.002 30.002 32.473 -2.471 RESID 48 (K): H 8.688 8.688 8.373 0.315 RESID 49 (K): N 123.286 123.286 120.116 3.170 RESID 49 (K): HA 4.109 4.109 4.015 0.094 RESID 49 (K): C 176.040 176.040 179.025 -2.985 RESID 49 (K): CA 56.413 56.413 59.326 -2.913 RESID 49 (K): CB 29.309 29.309 32.098 -2.789 RESID 49 (K): H 7.787 7.787 8.235 -0.448 RESID 50 (V): N 119.334 119.334 120.983 -1.649 RESID 50 (V): HA 3.763 3.763 3.599 0.164 RESID 50 (V): C 175.770 175.770 177.932 -2.162 RESID 50 (V): CA 63.103 63.103 66.416 -3.313 RESID 50 (V): CB 28.798 28.798 30.658 -1.860 RESID 50 (V): H 8.138 8.138 8.122 0.016 RESID 51 (E): N 120.288 120.288 120.101 0.187 RESID 51 (E): HA 3.912 3.912 4.107 -0.195 RESID 51 (E): C 175.942 175.942 179.253 -3.311 RESID 51 (E): CA 58.680 58.680 59.874 -1.194 RESID 51 (E): CB 26.016 26.016 29.394 -3.378 RESID 51 (E): H 8.525 8.525 8.594 -0.069 RESID 52 (G): N 106.799 106.799 107.178 -0.379 RESID 52 (G): C 173.904 173.904 176.133 -2.229 RESID 52 (G): CA 44.610 44.610 47.236 -2.626 RESID 52 (G): H 8.136 8.136 8.528 -0.392 RESID 53 (D): N 122.458 122.458 122.628 -0.170 RESID 53 (D): HA 4.610 4.610 4.431 0.179 RESID 53 (D): C 177.292 177.292 178.566 -1.274 RESID 53 (D): CA 54.276 54.276 57.477 -3.201 RESID 53 (D): CB 37.403 37.403 41.072 -3.669 RESID 53 (D): H 8.216 8.216 7.908 0.308 RESID 54 (M): N 120.917 120.917 117.116 3.801 RESID 54 (M): HA 4.448 4.448 4.308 0.140 RESID 54 (M): C 174.984 174.984 178.580 -3.596 RESID 54 (M): CA 55.931 55.931 58.989 -3.058 RESID 54 (M): CB 29.526 29.526 32.431 -2.905 RESID 54 (M): H 8.160 8.160 7.994 0.166 RESID 55 (Y): N 121.289 121.289 121.868 -0.579 RESID 55 (Y): HA 4.372 4.372 3.985 0.387 RESID 55 (Y): C 175.205 175.205 177.683 -2.478 RESID 55 (Y): CA 59.261 59.261 62.574 -3.313 RESID 55 (Y): CB 36.197 36.197 38.756 -2.559 RESID 55 (Y): H 9.332 9.332 9.036 0.296 RESID 56 (E): N 114.558 114.558 117.104 -2.546 RESID 56 (E): HA 4.303 4.303 4.295 0.008 RESID 56 (E): C 175.500 175.500 177.891 -2.391 RESID 56 (E): CA 55.307 55.307 58.260 -2.953 RESID 56 (E): CB 27.416 27.416 29.493 -2.077 RESID 56 (E): H 8.026 8.026 8.206 -0.180 RESID 57 (S): N 112.751 112.751 114.382 -1.631 RESID 57 (S): HA 4.438 4.438 4.374 0.064 RESID 57 (S): C 172.701 172.701 174.997 -2.296 RESID 57 (S): CA 57.594 57.594 59.307 -1.713 RESID 57 (S): CB 61.623 61.623 63.780 -2.157 RESID 57 (S): H 8.012 8.012 8.057 -0.045 RESID 58 (A): N 123.837 123.837 122.899 0.938 RESID 58 (A): HA 4.245 4.245 4.482 -0.237 RESID 58 (A): C 175.377 175.377 176.768 -1.391 RESID 58 (A): CA 50.053 50.053 51.364 -1.311 RESID 58 (A): CB 16.741 16.741 20.617 -3.876 RESID 58 (A): H 8.210 8.210 7.671 0.539 RESID 59 (N): N 117.387 117.387 117.842 -0.455 RESID 59 (N): HA 5.111 5.111 4.851 0.260 RESID 59 (N): C 171.375 171.375 173.886 -2.511 RESID 59 (N): CA 50.683 50.683 53.348 -2.665 RESID 59 (N): CB 37.456 37.456 40.163 -2.707 RESID 59 (N): H 9.204 9.204 9.086 0.118 RESID 60 (S): N 111.454 111.454 110.943 0.511 RESID 60 (S): HA 3.777 3.777 3.873 -0.096 RESID 60 (S): C 169.239 169.239 173.181 -3.942 RESID 60 (S): CA 53.783 53.783 56.715 -2.932 RESID 60 (S): CB 62.290 62.290 65.998 -3.708 RESID 60 (S): H 6.938 6.938 6.864 0.074 RESID 61 (R): N 121.891 121.891 121.382 0.509 RESID 61 (R): HA 3.264 3.264 3.984 -0.720 RESID 61 (R): C 174.346 174.346 177.578 -3.232 RESID 61 (R): CA 56.196 56.196 58.735 -2.539 RESID 61 (R): CB 27.429 27.429 29.829 -2.401 RESID 61 (R): H 8.712 8.712 8.824 -0.112 RESID 62 (D): N 116.930 116.930 119.773 -2.843 RESID 62 (D): HA 4.382 4.382 4.203 0.179 RESID 62 (D): C 176.040 176.040 178.030 -1.990 RESID 62 (D): CA 54.560 54.560 57.964 -3.404 RESID 62 (D): CB 37.727 37.727 40.411 -2.684 RESID 62 (D): H 8.158 8.158 8.335 -0.177 RESID 63 (E): N 121.169 121.169 120.827 0.342 RESID 63 (E): HA 4.020 4.020 3.936 0.084 RESID 63 (E): C 174.370 174.370 178.320 -3.950 RESID 63 (E): CA 56.967 56.967 59.337 -2.370 RESID 63 (E): H 7.812 7.812 7.811 0.001 RESID 64 (Y): N 121.536 121.536 120.642 0.894 RESID 64 (Y): HA 4.010 4.010 4.087 -0.077 RESID 64 (Y): C 173.315 173.315 177.554 -4.239 RESID 64 (Y): CA 58.106 58.106 60.943 -2.837 RESID 64 (Y): CB 36.026 36.026 38.134 -2.108 RESID 64 (Y): H 7.380 7.380 7.966 -0.586 RESID 65 (Y): N 115.653 115.653 119.749 -4.096 RESID 65 (Y): HA 3.994 3.994 3.535 0.459 RESID 65 (Y): C 176.089 176.089 177.472 -1.383 RESID 65 (Y): CA 58.106 58.106 61.100 -2.994 RESID 65 (Y): CB 35.063 35.063 37.876 -2.813 RESID 65 (Y): H 8.125 8.125 8.580 -0.455 RESID 66 (H): N 117.920 117.920 118.818 -0.898 RESID 66 (H): HA 4.313 4.313 4.463 -0.150 RESID 66 (H): C 174.370 174.370 177.381 -3.011 RESID 66 (H): CA 56.954 56.954 60.363 -3.409 RESID 66 (H): CB 26.053 26.053 30.942 -4.889 RESID 66 (H): H 8.284 8.284 8.116 0.168 RESID 67 (L): N 120.715 120.715 119.441 1.274 RESID 67 (L): HA 4.012 4.012 4.077 -0.065 RESID 67 (L): C 178.004 178.004 178.675 -0.671 RESID 67 (L): CA 55.247 55.247 58.127 -2.880 RESID 67 (L): CB 39.051 39.051 41.252 -2.201 RESID 67 (L): H 9.048 9.048 8.615 0.433 RESID 68 (L): N 120.455 120.455 119.430 1.025 RESID 68 (L): HA 3.877 3.877 4.421 -0.544 RESID 68 (L): C 175.426 175.426 178.542 -3.116 RESID 68 (L): CA 55.107 55.107 57.413 -2.306 RESID 68 (L): CB 39.147 39.147 40.791 -1.644 RESID 68 (L): H 7.854 7.854 8.115 -0.261 RESID 69 (A): N 120.770 120.770 122.397 -1.627 RESID 69 (A): HA 3.897 3.897 3.890 0.007 RESID 69 (A): C 177.341 177.341 179.799 -2.458 RESID 69 (A): CA 52.600 52.600 55.144 -2.544 RESID 69 (A): CB 15.404 15.404 17.744 -2.341 RESID 69 (A): H 8.151 8.151 8.295 -0.144 RESID 70 (E): N 117.527 117.527 118.292 -0.765 RESID 70 (E): HA 4.067 4.067 3.836 0.231 RESID 70 (E): C 177.931 177.931 179.217 -1.286 RESID 70 (E): CA 56.405 56.405 59.380 -2.975 RESID 70 (E): CB 27.008 27.008 29.316 -2.308 RESID 70 (E): H 8.299 8.299 8.244 0.055 RESID 71 (K): N 119.753 119.753 119.653 0.100 RESID 71 (K): HA 4.188 4.188 4.198 -0.010 RESID 71 (K): C 174.960 174.960 179.045 -4.085 RESID 71 (K): CA 55.184 55.184 58.797 -3.613 RESID 71 (K): CB 28.987 28.987 31.864 -2.877 RESID 71 (K): H 7.921 7.921 7.784 0.137 RESID 72 (I): N 118.881 118.881 122.080 -3.199 RESID 72 (I): HA 3.511 3.511 3.775 -0.264 RESID 72 (I): C 174.518 174.518 176.637 -2.119 RESID 72 (I): CA 63.283 63.283 64.546 -1.263 RESID 72 (I): CB 35.069 35.069 38.225 -3.156 RESID 72 (I): H 8.239 8.239 8.394 -0.155 RESID 73 (Y): N 118.976 118.976 120.664 -1.688 RESID 73 (Y): HA 4.308 4.308 3.895 0.413 RESID 73 (Y): C 175.672 175.672 176.950 -1.278 RESID 73 (Y): CA 58.207 58.207 62.127 -3.920 RESID 73 (Y): CB 35.287 35.287 38.265 -2.978 RESID 73 (Y): H 7.954 7.954 8.270 -0.316 RESID 74 (K): N 118.853 118.853 117.868 0.985 RESID 74 (K): HA 3.889 3.889 3.838 0.051 RESID 74 (K): C 176.826 176.826 178.725 -1.899 RESID 74 (K): CA 57.000 57.000 59.440 -2.440 RESID 74 (K): CB 29.969 29.969 32.126 -2.157 RESID 74 (K): H 8.227 8.227 8.157 0.070 RESID 75 (I): N 120.671 120.671 121.786 -1.115 RESID 75 (I): HA 3.795 3.795 3.684 0.111 RESID 75 (I): C 175.131 175.131 177.899 -2.768 RESID 75 (I): CA 62.428 62.428 63.660 -1.232 RESID 75 (I): CB 35.443 35.443 37.464 -2.021 RESID 75 (I): H 8.361 8.361 7.921 0.440 RESID 76 (Q): N 118.685 118.685 119.075 -0.390 RESID 76 (Q): HA 3.996 3.996 3.928 0.068 RESID 76 (Q): C 176.580 176.580 178.610 -2.030 RESID 76 (Q): CA 56.813 56.813 59.253 -2.440 RESID 76 (Q): CB 25.469 25.469 28.635 -3.166 RESID 76 (Q): H 8.369 8.369 8.147 0.222 RESID 77 (K): N 119.639 119.639 117.847 1.792 RESID 77 (K): HA 4.028 4.028 3.980 0.048 RESID 77 (K): C 176.359 176.359 178.570 -2.211 RESID 77 (K): CA 55.760 55.760 59.062 -3.302 RESID 77 (K): CB 29.093 29.093 31.814 -2.720 RESID 77 (K): H 8.205 8.205 7.867 0.338 RESID 78 (E): N 120.496 120.496 121.189 -0.693 RESID 78 (E): HA 4.090 4.090 4.013 0.077 RESID 78 (E): C 176.678 176.678 178.860 -2.182 RESID 78 (E): CA 56.173 56.173 59.557 -3.385 RESID 78 (E): CB 26.691 26.691 29.785 -3.094 RESID 78 (E): H 8.102 8.102 7.915 0.187 RESID 79 (L): N 119.773 119.773 117.899 1.874 RESID 79 (L): HA 4.104 4.104 3.971 0.133 RESID 79 (L): C 176.850 176.850 178.818 -1.968 RESID 79 (L): CA 54.960 54.960 58.555 -3.595 RESID 79 (L): CB 38.857 38.857 41.078 -2.221 RESID 79 (L): H 8.258 8.258 8.157 0.101 RESID 80 (E): N 120.071 120.071 120.440 -0.369 RESID 80 (E): C 176.285 176.285 178.622 -2.337 RESID 80 (E): H 8.008 8.008 8.073 -0.065 RESID 81 (E): HA 4.107 4.107 3.998 0.109 RESID 81 (E): C 176.065 176.065 179.006 -2.941 RESID 81 (E): CA 56.373 56.373 59.101 -2.728 RESID 81 (E): CB 26.969 26.969 29.534 -2.565 RESID 82 (K): HA 4.174 4.174 4.130 0.044 RESID 82 (K): C 176.261 176.261 179.086 -2.825 RESID 82 (K): CA 55.453 55.453 58.796 -3.343 RESID 82 (K): CB 27.001 27.001 31.998 -4.997 RESID 83 (R): N 119.231 119.231 121.240 -2.009 RESID 83 (R): HA 4.180 4.180 4.152 0.028 RESID 83 (R): C 175.033 175.033 178.297 -3.264 RESID 83 (R): CA 55.588 55.588 58.227 -2.639 RESID 83 (R): CB 27.996 27.996 29.828 -1.831 RESID 83 (R): H 7.992 7.992 8.442 -0.450 RESID 84 (R): N 118.933 118.933 118.208 0.725 RESID 84 (R): HA 4.263 4.263 4.162 0.101 RESID 84 (R): C 174.321 174.321 176.010 -1.689 RESID 84 (R): CA 54.578 54.578 57.454 -2.876 RESID 84 (R): CB 28.051 28.051 30.925 -2.874 RESID 84 (R): H 7.934 7.934 8.049 -0.115 RESID 85 (S): N 115.135 115.135 113.135 2.000 RESID 85 (S): HA 4.444 4.444 4.486 -0.042 RESID 85 (S): C 171.547 171.547 174.266 -2.719 RESID 85 (S): CA 56.279 56.279 59.156 -2.877 RESID 85 (S): CB 60.910 60.910 61.765 -0.855 RESID 85 (S): H 7.992 7.992 7.854 0.138 RESID 86 (R): N 122.081 122.081 123.760 -1.679 RESID 86 (R): HA 4.430 4.430 4.211 0.219 RESID 86 (R): C 172.480 172.480 176.200 -3.720 RESID 86 (R): CA 53.280 53.280 57.652 -4.372 RESID 86 (R): CB 27.876 27.876 30.712 -2.836 RESID 86 (R): H 7.945 7.945 8.681 -0.736 N HA C CA CB H RESID 3 (R): 3.675 0.012 -1.879 -2.080 -2.080 0.410 RESID 4 (K): 2.335 0.225 -2.141 -4.192 -0.076 0.455 RESID 5 (G): -0.927 ----- -1.945 -2.030 ----- -0.070 RESID 6 (W): -2.817 -0.016 -2.327 -2.180 -2.752 0.032 RESID 7 (H): 2.733 -0.516 -2.318 -3.331 -1.373 -0.717 RESID 8 (E): -2.456 -0.133 -3.416 -2.074 -3.248 -0.348 RESID 9 (H): -2.902 0.323 -2.044 -4.535 -2.769 -0.412 RESID 10 (V): 1.709 0.009 -2.597 -2.052 -3.751 -0.085 RESID 11 (T): -5.758 -0.085 -2.806 -2.789 -2.015 -0.698 RESID 12 (Q): -0.817 -0.032 -2.052 -4.370 -2.972 0.119 RESID 13 (D): -0.367 -0.004 -2.766 -2.477 -2.369 -0.352 RESID 14 (L): 0.988 0.034 -2.108 -2.059 -3.097 0.084 RESID 15 (R): -1.131 -0.344 -2.865 -1.656 -1.830 -0.388 RESID 16 (S): -2.335 -0.151 -2.012 -2.249 -3.095 -0.367 RESID 17 (H): -1.120 0.191 -2.723 -3.616 -3.168 0.106 RESID 18 (L): 1.897 -0.055 -2.715 -1.998 -2.645 0.185 RESID 19 (V): -0.335 -0.019 -2.676 -2.331 -2.523 -0.015 RESID 20 (H): -2.429 0.104 -2.917 -3.406 -3.294 -0.296 RESID 21 (K): -0.405 -0.315 -2.555 -2.404 -3.050 0.276 RESID 22 (L): 0.410 0.021 -3.333 -2.374 -1.868 -0.330 RESID 23 (V): -1.718 -0.126 -3.003 -2.942 -2.779 0.028 RESID 24 (Q): -2.058 -0.119 -3.908 -3.368 -2.473 0.078 RESID 25 (A): -2.802 -0.024 -3.967 -3.522 -2.423 -0.527 RESID 26 (I): -3.637 -0.014 -2.864 -2.938 -2.426 -0.418 RESID 27 (F): -1.389 -0.028 ----- -1.414 -2.830 -0.175 RESID 28 (P): ----- 0.063 -1.895 -1.379 -0.951 ----- RESID 29 (T): -4.690 1.121 ----- -4.332 -2.779 0.330 RESID 30 (P): ----- -0.167 -2.502 -3.028 -3.314 ----- RESID 31 (D): 1.851 -0.011 ----- -2.888 -4.901 0.354 RESID 32 (P): ----- -0.075 -2.036 -2.774 -2.751 ----- RESID 33 (A): 0.407 -0.130 -2.978 -2.802 -2.418 -0.872 RESID 34 (A): -0.198 -0.059 -3.163 -3.373 -2.573 -0.109 RESID 35 (L): -1.111 -0.078 -1.958 -2.650 -1.064 0.136 RESID 36 (K): 2.557 -0.196 -2.472 -1.379 -3.358 0.339 RESID 37 (D): -2.232 0.066 -3.042 -2.203 -3.885 0.473 RESID 38 (R): 1.818 -0.095 -3.510 -3.536 -2.032 -0.040 RESID 39 (R): -0.306 0.134 -1.890 -2.749 -3.138 0.036 RESID 40 (M): -0.813 0.436 -1.921 -4.582 -3.236 0.600 RESID 41 (E): 2.080 0.114 -2.186 -2.471 -1.832 -0.275 RESID 42 (N): -1.282 0.058 -2.705 -2.798 -3.257 0.795 RESID 43 (L): 2.229 0.189 -3.288 -2.852 -3.025 0.059 RESID 44 (V): 0.652 -0.280 -1.952 -1.026 -3.040 -0.307 RESID 45 (A): -2.919 0.090 -0.941 -2.674 -2.600 0.155 RESID 46 (Y): -0.238 0.327 -3.292 -3.331 -3.008 -0.212 RESID 47 (A): 0.795 0.086 -3.013 -3.013 -0.640 0.068 RESID 48 (K): -2.586 0.094 -1.661 -3.279 -2.471 0.315 RESID 49 (K): 3.170 0.094 -2.985 -2.913 -2.789 -0.448 RESID 50 (V): -1.649 0.164 -2.162 -3.313 -1.860 0.016 RESID 51 (E): 0.187 -0.195 -3.311 -1.194 -3.378 -0.069 RESID 52 (G): -0.379 ----- -2.229 -2.626 ----- -0.392 RESID 53 (D): -0.170 0.179 -1.274 -3.201 -3.669 0.308 RESID 54 (M): 3.801 0.140 -3.596 -3.058 -2.905 0.166 RESID 55 (Y): -0.579 0.387 -2.478 -3.313 -2.559 0.296 RESID 56 (E): -2.546 0.008 -2.391 -2.953 -2.077 -0.180 RESID 57 (S): -1.631 0.064 -2.296 -1.713 -2.157 -0.045 RESID 58 (A): 0.938 -0.237 -1.391 -1.311 -3.876 0.539 RESID 59 (N): -0.455 0.260 -2.511 -2.665 -2.707 0.118 RESID 60 (S): 0.511 -0.096 -3.942 -2.932 -3.708 0.074 RESID 61 (R): 0.509 -0.720 -3.232 -2.539 -2.401 -0.112 RESID 62 (D): -2.843 0.179 -1.990 -3.404 -2.684 -0.177 RESID 63 (E): 0.342 0.084 -3.950 -2.370 ----- 0.001 RESID 64 (Y): 0.894 -0.077 -4.239 -2.837 -2.108 -0.586 RESID 65 (Y): -4.096 0.459 -1.383 -2.994 -2.813 -0.455 RESID 66 (H): -0.898 -0.150 -3.011 -3.409 -4.889 0.168 RESID 67 (L): 1.274 -0.065 -0.671 -2.880 -2.201 0.433 RESID 68 (L): 1.025 -0.544 -3.116 -2.306 -1.644 -0.261 RESID 69 (A): -1.627 0.007 -2.458 -2.544 -2.341 -0.144 RESID 70 (E): -0.765 0.231 -1.286 -2.975 -2.308 0.055 RESID 71 (K): 0.100 -0.010 -4.085 -3.613 -2.877 0.137 RESID 72 (I): -3.199 -0.264 -2.119 -1.263 -3.156 -0.155 RESID 73 (Y): -1.688 0.413 -1.278 -3.920 -2.978 -0.316 RESID 74 (K): 0.985 0.051 -1.899 -2.440 -2.157 0.070 RESID 75 (I): -1.115 0.111 -2.768 -1.232 -2.021 0.440 RESID 76 (Q): -0.390 0.068 -2.030 -2.440 -3.166 0.222 RESID 77 (K): 1.792 0.048 -2.211 -3.302 -2.720 0.338 RESID 78 (E): -0.693 0.077 -2.182 -3.385 -3.094 0.187 RESID 79 (L): 1.874 0.133 -1.968 -3.595 -2.221 0.101 RESID 80 (E): -0.369 ----- -2.337 ----- ----- -0.065 RESID 81 (E): ----- 0.109 -2.941 -2.728 -2.565 ----- RESID 82 (K): ----- 0.044 -2.825 -3.343 -4.997 ----- RESID 83 (R): -2.009 0.028 -3.264 -2.639 -1.831 -0.450 RESID 84 (R): 0.725 0.101 -1.689 -2.876 -2.874 -0.115 RESID 85 (S): 2.000 -0.042 -2.719 -2.877 -0.855 0.138 RESID 86 (R): -1.679 0.219 -3.720 -4.372 -2.836 -0.736 DATA CS_STAT_INFO N RMS: 1.970 ppm Count: 80 Average Difference: 0.428 +/- 1.935 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 86 Average Difference: -0.035 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 2.641 ppm Count: 82 Average Difference: 2.532 +/- 0.757 ppm DATA CS_STAT_INFO CA RMS: 2.894 ppm Count: 84 Average Difference: 2.786 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 2.779 ppm Count: 81 Average Difference: 2.649 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.335 ppm Count: 80 Average Difference: 0.025 +/- 0.336 ppm