For BMRB entry 25688: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 116.482 -1.481 RESID 2 (T): HA 4.526 4.526 4.458 0.068 RESID 2 (T): CA 60.675 60.675 60.254 0.421 RESID 2 (T): CB 72.146 72.146 70.956 1.190 RESID 2 (T): H 9.030 9.030 8.064 0.966 RESID 3 (R): N 121.859 121.859 120.769 1.090 RESID 3 (R): HA 3.637 3.637 3.915 -0.278 RESID 3 (R): CA 60.732 60.732 59.217 1.515 RESID 3 (R): CB 29.347 29.347 29.934 -0.587 RESID 3 (R): H 9.059 9.059 8.787 0.272 RESID 4 (E): N 117.138 117.138 120.435 -3.297 RESID 4 (E): HA 3.974 3.974 4.093 -0.119 RESID 4 (E): CA 60.239 60.239 59.558 0.681 RESID 4 (E): CB 29.380 29.380 29.001 0.379 RESID 4 (E): H 8.711 8.711 8.135 0.576 RESID 5 (E): N 120.237 120.237 118.787 1.450 RESID 5 (E): HA 4.056 4.056 4.008 0.048 RESID 5 (E): CA 59.592 59.592 59.695 -0.103 RESID 5 (E): CB 30.197 30.197 29.427 0.770 RESID 5 (E): H 7.701 7.701 8.443 -0.742 RESID 6 (V): N 121.083 121.083 119.300 1.783 RESID 6 (V): HA 3.734 3.734 3.519 0.215 RESID 6 (V): CA 67.696 67.696 65.334 2.362 RESID 6 (V): CB 31.300 31.300 30.551 0.749 RESID 6 (V): H 8.121 8.121 8.018 0.103 RESID 7 (L): N 121.074 121.074 120.965 0.109 RESID 7 (L): HA 3.940 3.940 3.813 0.127 RESID 7 (L): CA 58.970 58.970 58.309 0.662 RESID 7 (L): CB 41.053 41.053 41.757 -0.704 RESID 7 (L): H 8.868 8.868 8.208 0.660 RESID 8 (Q): N 116.719 116.719 118.261 -1.542 RESID 8 (Q): HA 4.045 4.045 3.882 0.163 RESID 8 (Q): CA 59.336 59.336 59.593 -0.258 RESID 8 (Q): CB 28.779 28.779 28.589 0.190 RESID 8 (Q): H 7.951 7.951 8.605 -0.654 RESID 9 (K): N 119.603 119.603 120.511 -0.908 RESID 9 (K): HA 4.178 4.178 4.049 0.129 RESID 9 (K): CA 59.793 59.793 59.475 0.318 RESID 9 (K): CB 33.575 33.575 32.175 1.400 RESID 9 (K): H 7.762 7.762 8.182 -0.420 RESID 10 (V): N 121.142 121.142 118.859 2.283 RESID 10 (V): HA 3.716 3.716 3.713 0.003 RESID 10 (V): CA 67.706 67.706 66.999 0.707 RESID 10 (V): CB 31.544 31.544 31.196 0.348 RESID 10 (V): H 9.283 9.283 8.441 0.842 RESID 11 (A): N 122.653 122.653 121.180 1.473 RESID 11 (A): HA 3.979 3.979 4.032 -0.053 RESID 11 (A): CA 56.217 56.217 55.259 0.958 RESID 11 (A): CB 17.867 17.867 18.287 -0.420 RESID 11 (A): H 9.354 9.354 8.183 1.171 RESID 12 (K): N 117.599 117.599 120.519 -2.920 RESID 12 (K): HA 4.037 4.037 4.198 -0.161 RESID 12 (K): CA 59.282 59.282 59.049 0.233 RESID 12 (K): CB 32.022 32.022 32.832 -0.810 RESID 12 (K): H 7.459 7.459 8.037 -0.578 RESID 13 (I): N 121.205 121.205 119.676 1.529 RESID 13 (I): HA 3.929 3.929 3.699 0.230 RESID 13 (I): CA 66.132 66.132 65.245 0.887 RESID 13 (I): CB 38.785 38.785 37.899 0.886 RESID 13 (I): H 7.908 7.908 8.604 -0.696 RESID 14 (I): N 121.498 121.498 119.973 1.525 RESID 14 (I): HA 3.885 3.885 3.746 0.139 RESID 14 (I): CA 64.169 64.169 65.610 -1.441 RESID 14 (I): CB 36.055 36.055 38.026 -1.971 RESID 14 (I): H 9.178 9.178 8.303 0.875 RESID 15 (S): N 115.799 115.799 114.315 1.484 RESID 15 (S): HA 4.658 4.658 4.249 0.409 RESID 15 (S): CA 61.294 61.294 61.031 0.263 RESID 15 (S): CB 63.906 63.906 63.124 0.782 RESID 15 (S): H 8.297 8.297 8.164 0.133 RESID 16 (N): N 118.370 118.370 118.317 0.053 RESID 16 (N): HA 4.805 4.805 4.709 0.096 RESID 16 (N): CA 54.562 54.562 55.242 -0.680 RESID 16 (N): CB 39.930 39.930 39.199 0.731 RESID 16 (N): H 7.401 7.401 7.975 -0.574 RESID 17 (H): N 115.522 115.522 118.674 -3.152 RESID 17 (H): HA 4.354 4.354 4.328 0.026 RESID 17 (H): CA 57.164 57.164 58.847 -1.683 RESID 17 (H): CB 31.465 31.465 30.442 1.023 RESID 17 (H): H 7.849 7.849 8.027 -0.178 RESID 18 (F): N 117.284 117.284 117.178 0.106 RESID 18 (F): HA 4.960 4.960 4.668 0.292 RESID 18 (F): CA 56.635 56.635 57.344 -0.709 RESID 18 (F): CB 41.815 41.815 40.343 1.472 RESID 18 (F): H 8.434 8.434 7.935 0.499 RESID 19 (D): N 120.589 120.589 119.196 1.393 RESID 19 (D): HA 4.732 4.732 4.735 -0.003 RESID 19 (D): CA 54.196 54.196 53.950 0.246 RESID 19 (D): CB 38.993 38.993 40.372 -1.379 RESID 19 (D): H 8.615 8.615 8.652 -0.037 RESID 20 (I): N 121.099 121.099 120.679 0.420 RESID 20 (I): HA 4.411 4.411 4.173 0.238 RESID 20 (I): CA 60.044 60.044 60.894 -0.850 RESID 20 (I): CB 40.521 40.521 39.332 1.189 RESID 20 (I): H 7.937 7.937 7.796 0.141 RESID 21 (E): N 125.091 125.091 124.286 0.805 RESID 21 (E): HA 4.388 4.388 4.390 -0.002 RESID 21 (E): CA 56.847 56.847 56.211 0.636 RESID 21 (E): CB 30.645 30.645 30.553 0.092 RESID 21 (E): H 8.191 8.191 8.614 -0.423 RESID 22 (A): N 125.431 125.431 129.349 -3.918 RESID 22 (A): HA 3.891 3.891 4.135 -0.244 RESID 22 (A): CA 56.073 56.073 54.542 1.531 RESID 22 (A): CB 18.004 18.004 18.786 -0.782 RESID 22 (A): H 9.011 9.011 8.989 0.022 RESID 23 (D): N 113.394 113.394 116.514 -3.120 RESID 23 (D): HA 4.388 4.388 4.580 -0.192 RESID 23 (D): CA 55.718 55.718 55.453 0.265 RESID 23 (D): CB 40.072 40.072 40.860 -0.788 RESID 23 (D): H 8.452 8.452 8.209 0.243 RESID 24 (Q): N 116.571 116.571 118.114 -1.543 RESID 24 (Q): HA 4.319 4.319 4.239 0.080 RESID 24 (Q): CA 55.293 55.293 56.256 -0.963 RESID 24 (Q): CB 29.495 29.495 29.369 0.126 RESID 24 (Q): H 7.805 7.805 7.565 0.240 RESID 25 (V): N 121.068 121.068 117.129 3.939 RESID 25 (V): HA 3.603 3.603 3.814 -0.211 RESID 25 (V): CA 64.923 64.923 63.377 1.546 RESID 25 (V): CB 31.708 31.708 30.471 1.237 RESID 25 (V): H 7.416 7.416 7.930 -0.514 RESID 26 (T): N 116.219 116.219 119.840 -3.621 RESID 26 (T): HA 4.740 4.740 4.573 0.167 RESID 26 (T): CA 58.834 58.834 58.756 0.078 RESID 26 (T): CB 72.672 72.672 71.538 1.134 RESID 26 (T): H 6.819 6.819 7.694 -0.875 RESID 27 (D): N 117.482 117.482 122.113 -4.631 RESID 27 (D): HA 4.018 4.018 4.521 -0.503 RESID 27 (D): CA 56.643 56.643 56.496 0.147 RESID 27 (D): CB 41.696 41.696 40.286 1.409 RESID 27 (D): H 8.717 8.717 8.798 -0.081 RESID 28 (Q): N 114.554 114.554 116.752 -2.198 RESID 28 (Q): HA 4.164 4.164 4.416 -0.252 RESID 28 (Q): CA 56.556 56.556 54.936 1.620 RESID 28 (Q): CB 28.919 28.919 29.151 -0.232 RESID 28 (Q): H 7.781 7.781 7.474 0.307 RESID 29 (L): N 121.505 121.505 121.075 0.430 RESID 29 (L): HA 3.992 3.992 4.453 -0.461 RESID 29 (L): CA 56.911 56.911 53.939 2.972 RESID 29 (L): CB 42.095 42.095 42.480 -0.385 RESID 29 (L): H 7.133 7.133 7.531 -0.398 RESID 30 (N): N 127.369 127.369 120.655 6.714 RESID 30 (N): HA 4.972 4.972 4.535 0.437 RESID 30 (N): CA 52.906 52.906 53.589 -0.683 RESID 30 (N): CB 40.703 40.703 39.512 1.191 RESID 30 (N): H 9.634 9.634 8.237 1.397 RESID 31 (I): N 125.769 125.769 126.671 -0.902 RESID 31 (I): HA 3.123 3.123 3.521 -0.398 RESID 31 (I): CA 65.078 65.078 64.921 0.157 RESID 31 (I): CB 37.818 37.818 37.712 0.106 RESID 31 (I): H 8.245 8.245 8.722 -0.477 RESID 32 (K): N 117.526 117.526 119.090 -1.564 RESID 32 (K): HA 4.083 4.083 3.724 0.359 RESID 32 (K): CA 59.430 59.430 59.803 -0.373 RESID 32 (K): CB 32.632 32.632 31.893 0.739 RESID 32 (K): H 8.087 8.087 7.525 0.562 RESID 33 (D): N 117.165 117.165 117.549 -0.384 RESID 33 (D): HA 4.485 4.485 4.470 0.015 RESID 33 (D): CA 56.442 56.442 56.217 0.225 RESID 33 (D): CB 41.081 41.081 41.021 0.060 RESID 33 (D): H 8.411 8.411 7.805 0.606 RESID 34 (D): N 115.976 115.976 119.911 -3.935 RESID 34 (D): HA 4.779 4.779 4.332 0.447 RESID 34 (D): CA 56.825 56.825 56.440 0.385 RESID 34 (D): CB 41.631 41.631 41.028 0.603 RESID 34 (D): H 8.419 8.419 8.170 0.249 RESID 35 (L): N 114.532 114.532 117.585 -3.053 RESID 35 (L): HA 4.455 4.455 4.223 0.232 RESID 35 (L): CA 53.991 53.991 55.242 -1.251 RESID 35 (L): CB 40.522 40.522 41.738 -1.216 RESID 35 (L): H 6.650 6.650 7.919 -1.269 RESID 36 (N): N 114.878 114.878 114.635 0.243 RESID 36 (N): HA 4.533 4.533 4.434 0.099 RESID 36 (N): CA 54.018 54.018 53.798 0.220 RESID 36 (N): CB 37.197 37.197 36.919 0.278 RESID 36 (N): H 7.237 7.237 7.395 -0.158 RESID 37 (A): N 119.952 119.952 120.482 -0.530 RESID 37 (A): HA 4.389 4.389 4.222 0.167 RESID 37 (A): CA 53.633 53.633 53.407 0.226 RESID 37 (A): CB 21.874 21.874 19.634 2.240 RESID 37 (A): H 7.625 7.625 7.274 0.351 RESID 38 (D): N 121.225 121.225 122.205 -0.980 RESID 38 (D): HA 4.784 4.784 4.558 0.226 RESID 38 (D): CA 52.822 52.822 55.056 -2.234 RESID 38 (D): CB 41.926 41.926 42.067 -0.141 RESID 38 (D): H 8.186 8.186 8.769 -0.583 RESID 39 (S): N 113.722 113.722 115.945 -2.223 RESID 39 (S): HA 4.138 4.138 4.310 -0.172 RESID 39 (S): CA 63.220 63.220 60.675 2.545 RESID 39 (S): H 8.919 8.919 8.579 0.340 RESID 40 (I): N 123.493 123.493 123.506 -0.013 RESID 40 (I): HA 3.904 3.904 3.813 0.091 RESID 40 (I): CA 64.350 64.350 63.772 0.578 RESID 40 (I): CB 37.141 37.141 36.233 0.908 RESID 40 (I): H 7.844 7.844 8.744 -0.900 RESID 41 (S): N 117.881 117.881 115.457 2.424 RESID 41 (S): HA 4.398 4.398 4.076 0.322 RESID 41 (S): CA 62.204 62.204 61.572 0.632 RESID 41 (S): CB 63.445 63.445 62.304 1.141 RESID 41 (S): H 8.381 8.381 8.453 -0.072 RESID 42 (V): N 121.117 121.117 121.748 -0.631 RESID 42 (V): HA 3.737 3.737 3.911 -0.174 RESID 42 (V): CA 67.910 67.910 66.444 1.466 RESID 42 (V): CB 31.642 31.642 31.118 0.524 RESID 42 (V): H 8.336 8.336 8.009 0.327 RESID 43 (M): N 119.377 119.377 117.848 1.529 RESID 43 (M): HA 4.187 4.187 4.132 0.055 RESID 43 (M): CA 58.827 58.827 58.328 0.499 RESID 43 (M): CB 31.892 31.892 32.397 -0.504 RESID 43 (M): H 7.739 7.739 8.012 -0.273 RESID 44 (E): N 118.457 118.457 118.616 -0.159 RESID 44 (E): HA 3.946 3.946 4.058 -0.112 RESID 44 (E): CA 59.754 59.754 58.974 0.780 RESID 44 (E): CB 29.654 29.654 29.740 -0.086 RESID 44 (E): H 8.448 8.448 7.597 0.851 RESID 45 (F): N 121.629 121.629 119.456 2.173 RESID 45 (F): HA 3.920 3.920 4.426 -0.506 RESID 45 (F): CA 61.060 61.060 61.119 -0.059 RESID 45 (F): CB 38.863 38.863 38.384 0.479 RESID 45 (F): H 8.044 8.044 8.040 0.004 RESID 46 (V): N 120.564 120.564 118.157 2.407 RESID 46 (V): HA 2.997 2.997 3.869 -0.872 RESID 46 (V): CA 67.527 67.527 64.746 2.781 RESID 46 (V): CB 31.529 31.529 31.621 -0.092 RESID 46 (V): H 8.351 8.351 8.486 -0.135 RESID 47 (L): N 118.809 118.809 121.419 -2.610 RESID 47 (L): HA 4.196 4.196 4.141 0.055 RESID 47 (L): CA 58.312 58.312 57.850 0.462 RESID 47 (L): CB 41.665 41.665 42.110 -0.445 RESID 47 (L): H 8.093 8.093 7.521 0.572 RESID 48 (E): N 119.870 119.870 120.028 -0.158 RESID 48 (E): HA 4.231 4.231 3.822 0.409 RESID 48 (E): CA 59.855 59.855 59.495 0.360 RESID 48 (E): CB 28.790 28.790 28.995 -0.205 RESID 48 (E): H 7.700 7.700 8.177 -0.477 RESID 49 (L): N 120.332 120.332 119.503 0.829 RESID 49 (L): HA 3.991 3.991 3.321 0.670 RESID 49 (L): CA 58.728 58.728 57.507 1.221 RESID 49 (L): CB 42.362 42.362 41.657 0.705 RESID 49 (L): H 8.131 8.131 7.883 0.248 RESID 50 (E): N 117.635 117.635 119.467 -1.832 RESID 50 (E): HA 3.965 3.965 4.192 -0.227 RESID 50 (E): CA 59.885 59.885 58.893 0.992 RESID 50 (E): CB 29.781 29.781 29.550 0.231 RESID 50 (E): H 8.326 8.326 7.648 0.678 RESID 51 (D): N 118.717 118.717 120.361 -1.644 RESID 51 (D): HA 4.408 4.408 4.468 -0.060 RESID 51 (D): CA 56.975 56.975 56.805 0.170 RESID 51 (D): CB 41.617 41.617 41.153 0.464 RESID 51 (D): H 7.958 7.958 8.061 -0.103 RESID 52 (E): N 118.793 118.793 118.818 -0.025 RESID 52 (E): HA 3.987 3.987 3.996 -0.009 RESID 52 (E): CA 59.346 59.346 58.728 0.618 RESID 52 (E): CB 29.832 29.832 29.554 0.278 RESID 52 (E): H 8.619 8.619 8.338 0.281 RESID 53 (F): N 112.017 112.017 115.944 -3.927 RESID 53 (F): HA 4.620 4.620 4.394 0.226 RESID 53 (F): CA 59.090 59.090 57.483 1.607 RESID 53 (F): CB 39.471 39.471 39.330 0.141 RESID 53 (F): H 8.040 8.040 7.169 0.871 RESID 54 (G): N 111.599 111.599 108.220 3.379 RESID 54 (G): CA 47.380 47.380 45.316 2.064 RESID 54 (G): H 7.902 7.902 8.043 -0.141 RESID 55 (T): N 113.034 113.034 113.603 -0.569 RESID 55 (T): HA 4.631 4.631 4.538 0.093 RESID 55 (T): CA 59.672 59.672 60.776 -1.104 RESID 55 (T): CB 70.866 70.866 71.811 -0.945 RESID 55 (T): H 7.652 7.652 7.751 -0.099 RESID 56 (E): N 124.034 124.034 127.388 -3.354 RESID 56 (E): HA 4.368 4.368 4.677 -0.309 RESID 56 (E): CA 56.035 56.035 55.990 0.045 RESID 56 (E): CB 31.008 31.008 30.464 0.544 RESID 56 (E): H 8.237 8.237 8.794 -0.557 RESID 57 (I): N 128.249 128.249 129.083 -0.834 RESID 57 (I): HA 4.214 4.214 4.649 -0.434 RESID 57 (I): CA 60.964 60.964 60.552 0.412 RESID 57 (I): CB 38.672 38.672 39.007 -0.335 RESID 57 (I): H 9.623 9.623 8.190 1.433 RESID 58 (S): N 126.591 126.591 122.485 4.106 RESID 58 (S): HA 4.432 4.432 4.309 0.123 RESID 58 (S): CA 58.130 58.130 58.977 -0.847 RESID 58 (S): CB 64.660 64.660 64.519 0.141 RESID 58 (S): H 9.295 9.295 8.288 1.007 RESID 59 (D): N 122.348 122.348 122.299 0.049 RESID 59 (D): HA 4.246 4.246 4.596 -0.350 RESID 59 (D): CA 58.093 58.093 55.777 2.316 RESID 59 (D): CB 39.810 39.810 41.114 -1.304 RESID 59 (D): H 8.899 8.899 8.829 0.070 RESID 60 (E): N 118.382 118.382 119.262 -0.880 RESID 60 (E): HA 4.020 4.020 4.080 -0.060 RESID 60 (E): CA 59.385 59.385 59.278 0.107 RESID 60 (E): CB 29.555 29.555 29.603 -0.048 RESID 60 (E): H 8.554 8.554 7.838 0.716 RESID 61 (D): N 119.970 119.970 121.015 -1.045 RESID 61 (D): HA 4.419 4.419 4.300 0.119 RESID 61 (D): CA 56.888 56.888 57.175 -0.287 RESID 61 (D): CB 41.119 41.119 40.020 1.099 RESID 61 (D): H 7.746 7.746 8.549 -0.803 RESID 62 (A): N 122.725 122.725 120.658 2.067 RESID 62 (A): HA 3.653 3.653 4.012 -0.359 RESID 62 (A): CA 55.165 55.165 54.317 0.848 RESID 62 (A): CB 18.429 18.429 18.518 -0.089 RESID 62 (A): H 8.465 8.465 7.672 0.793 RESID 63 (E): N 114.767 114.767 116.235 -1.468 RESID 63 (E): HA 3.989 3.989 4.419 -0.430 RESID 63 (E): CA 58.852 58.852 57.648 1.204 RESID 63 (E): CB 29.829 29.829 30.306 -0.477 RESID 63 (E): H 7.447 7.447 7.994 -0.547 RESID 64 (K): N 115.365 115.365 117.476 -2.111 RESID 64 (K): HA 4.303 4.303 4.283 0.020 RESID 64 (K): CA 56.480 56.480 56.398 0.083 RESID 64 (K): CB 32.944 32.944 33.385 -0.441 RESID 64 (K): H 7.212 7.212 7.833 -0.621 RESID 65 (I): N 119.443 119.443 116.724 2.719 RESID 65 (I): HA 3.941 3.941 4.105 -0.164 RESID 65 (I): CA 61.376 61.376 61.856 -0.480 RESID 65 (I): CB 36.920 36.920 35.264 1.656 RESID 65 (I): H 7.278 7.278 8.205 -0.927 RESID 66 (E): N 121.135 121.135 120.155 0.980 RESID 66 (E): HA 4.362 4.362 4.583 -0.221 RESID 66 (E): CA 57.157 57.157 55.498 1.659 RESID 66 (E): CB 31.560 31.560 30.637 0.922 RESID 66 (E): H 7.991 7.991 8.573 -0.582 RESID 67 (T): N 106.492 106.492 109.010 -2.518 RESID 67 (T): HA 5.437 5.437 4.638 0.799 RESID 67 (T): CA 58.353 58.353 59.109 -0.756 RESID 67 (T): CB 72.869 72.869 71.720 1.149 RESID 67 (T): H 7.221 7.221 7.361 -0.140 RESID 68 (V): N 121.769 121.769 121.515 0.254 RESID 68 (V): HA 3.394 3.394 3.703 -0.309 RESID 68 (V): CA 67.329 67.329 66.178 1.151 RESID 68 (V): CB 31.346 31.346 30.940 0.406 RESID 68 (V): H 8.426 8.426 9.006 -0.580 RESID 69 (G): N 107.148 107.148 106.427 0.721 RESID 69 (G): CA 47.471 47.471 46.317 1.154 RESID 69 (G): H 9.303 9.303 7.697 1.606 RESID 70 (A): N 122.039 122.039 123.459 -1.420 RESID 70 (A): HA 4.298 4.298 4.039 0.259 RESID 70 (A): CA 55.008 55.008 54.314 0.694 RESID 70 (A): CB 19.073 19.073 18.375 0.698 RESID 70 (A): H 7.755 7.755 8.466 -0.711 RESID 71 (A): N 122.840 122.840 121.279 1.561 RESID 71 (A): HA 3.983 3.983 4.236 -0.253 RESID 71 (A): CA 56.013 56.013 54.276 1.737 RESID 71 (A): CB 17.879 17.879 19.204 -1.325 RESID 71 (A): H 7.917 7.917 7.803 0.114 RESID 72 (V): N 117.746 117.746 119.765 -2.019 RESID 72 (V): HA 3.301 3.301 3.604 -0.303 RESID 72 (V): CA 66.486 66.486 65.477 1.009 RESID 72 (V): CB 31.930 31.930 31.218 0.712 RESID 72 (V): H 8.392 8.392 7.519 0.873 RESID 73 (D): N 118.392 118.392 118.949 -0.557 RESID 73 (D): HA 4.314 4.314 4.341 -0.027 RESID 73 (D): CA 57.597 57.597 57.239 0.358 RESID 73 (D): CB 40.059 40.059 41.029 -0.970 RESID 73 (D): H 8.645 8.645 8.404 0.241 RESID 74 (Y): N 121.820 121.820 120.339 1.481 RESID 74 (Y): HA 3.899 3.899 4.412 -0.513 RESID 74 (Y): CA 62.369 62.369 61.229 1.140 RESID 74 (Y): CB 38.290 38.290 39.582 -1.292 RESID 74 (Y): H 8.072 8.072 7.705 0.367 RESID 75 (I): N 120.879 120.879 119.286 1.593 RESID 75 (I): HA 3.418 3.418 3.580 -0.162 RESID 75 (I): CA 63.464 63.464 63.898 -0.434 RESID 75 (I): CB 36.323 36.323 36.577 -0.254 RESID 75 (I): H 8.067 8.067 8.427 -0.360 RESID 76 (V): N 119.356 119.356 119.818 -0.462 RESID 76 (V): HA 3.598 3.598 3.649 -0.051 RESID 76 (V): CA 66.145 66.145 66.187 -0.042 RESID 76 (V): CB 31.861 31.861 31.200 0.661 RESID 76 (V): H 8.681 8.681 8.344 0.337 RESID 77 (S): N 113.582 113.582 114.769 -1.187 RESID 77 (S): HA 4.280 4.280 4.165 0.115 RESID 77 (S): CA 60.976 60.976 60.864 0.112 RESID 77 (S): CB 63.696 63.696 63.277 0.419 RESID 77 (S): H 7.846 7.846 7.842 0.004 RESID 78 (N): N 118.061 118.061 118.189 -0.128 RESID 78 (N): HA 4.728 4.728 4.574 0.154 RESID 78 (N): CA 54.727 54.727 53.632 1.095 RESID 78 (N): CB 39.142 39.142 39.208 -0.066 RESID 78 (N): H 7.801 7.801 7.823 -0.022 N HA C CA CB H RESID 3 (R): 1.090 -0.278 ----- 1.515 -0.587 0.272 RESID 4 (E): -3.297 -0.119 ----- 0.681 0.379 0.576 RESID 5 (E): 1.450 0.048 ----- -0.103 0.770 -0.742 RESID 6 (V): 1.783 0.215 ----- 2.362 0.749 0.103 RESID 7 (L): 0.109 0.127 ----- 0.662 -0.704 0.660 RESID 8 (Q): -1.542 0.163 ----- -0.258 0.190 -0.654 RESID 9 (K): -0.908 0.129 ----- 0.318 1.400 -0.420 RESID 10 (V): 2.283 0.003 ----- 0.707 0.348 0.842 RESID 11 (A): 1.473 -0.053 ----- 0.958 -0.420 1.171 RESID 12 (K): -2.920 -0.161 ----- 0.233 -0.810 -0.578 RESID 13 (I): 1.529 0.230 ----- 0.887 0.886 -0.696 RESID 14 (I): 1.525 0.139 ----- -1.441 -1.971 0.875 RESID 15 (S): 1.484 0.409 ----- 0.263 0.782 0.133 RESID 16 (N): 0.053 0.096 ----- -0.680 0.731 -0.574 RESID 17 (H): -3.152 0.026 ----- -1.683 1.023 -0.178 RESID 18 (F): 0.106 0.292 ----- -0.709 1.472 0.499 RESID 19 (D): 1.393 -0.003 ----- 0.246 -1.379 -0.037 RESID 20 (I): 0.420 0.238 ----- -0.850 1.189 0.141 RESID 21 (E): 0.805 -0.002 ----- 0.636 0.092 -0.423 RESID 22 (A): -3.918 -0.244 ----- 1.531 -0.782 0.022 RESID 23 (D): -3.120 -0.192 ----- 0.265 -0.788 0.243 RESID 24 (Q): -1.543 0.080 ----- -0.963 0.126 0.240 RESID 25 (V): 3.939 -0.211 ----- 1.546 1.237 -0.514 RESID 26 (T): -3.621 0.167 ----- 0.078 1.134 -0.875 RESID 27 (D): -4.631 -0.503 ----- 0.147 1.409 -0.081 RESID 28 (Q): -2.198 -0.252 ----- 1.620 -0.232 0.307 RESID 29 (L): 0.430 -0.461 ----- 2.972 -0.385 -0.398 RESID 30 (N): 6.714 0.437 ----- -0.683 1.191 1.397 RESID 31 (I): -0.902 -0.398 ----- 0.157 0.106 -0.477 RESID 32 (K): -1.564 0.359 ----- -0.373 0.739 0.562 RESID 33 (D): -0.384 0.015 ----- 0.225 0.060 0.606 RESID 34 (D): -3.935 0.447 ----- 0.385 0.603 0.249 RESID 35 (L): -3.053 0.232 ----- -1.251 -1.216 -1.269 RESID 36 (N): 0.243 0.099 ----- 0.220 0.278 -0.158 RESID 37 (A): -0.530 0.167 ----- 0.226 2.240 0.351 RESID 38 (D): -0.980 0.226 ----- -2.234 -0.141 -0.583 RESID 39 (S): -2.223 -0.172 ----- 2.545 ----- 0.340 RESID 40 (I): -0.013 0.091 ----- 0.578 0.908 -0.900 RESID 41 (S): 2.424 0.322 ----- 0.632 1.141 -0.072 RESID 42 (V): -0.631 -0.174 ----- 1.466 0.524 0.327 RESID 43 (M): 1.529 0.055 ----- 0.499 -0.504 -0.273 RESID 44 (E): -0.159 -0.112 ----- 0.780 -0.086 0.851 RESID 45 (F): 2.173 -0.506 ----- -0.059 0.479 0.004 RESID 46 (V): 2.407 -0.872 ----- 2.781 -0.092 -0.135 RESID 47 (L): -2.610 0.055 ----- 0.462 -0.445 0.572 RESID 48 (E): -0.158 0.409 ----- 0.360 -0.205 -0.477 RESID 49 (L): 0.829 0.670 ----- 1.221 0.705 0.248 RESID 50 (E): -1.832 -0.227 ----- 0.992 0.231 0.678 RESID 51 (D): -1.644 -0.060 ----- 0.170 0.464 -0.103 RESID 52 (E): -0.025 -0.009 ----- 0.618 0.278 0.281 RESID 53 (F): -3.927 0.226 ----- 1.607 0.141 0.871 RESID 54 (G): 3.379 ----- ----- 2.064 ----- -0.141 RESID 55 (T): -0.569 0.093 ----- -1.104 -0.945 -0.099 RESID 56 (E): -3.354 -0.309 ----- 0.045 0.544 -0.557 RESID 57 (I): -0.834 -0.434 ----- 0.412 -0.335 1.433 RESID 58 (S): 4.106 0.123 ----- -0.847 0.141 1.007 RESID 59 (D): 0.049 -0.350 ----- 2.316 -1.304 0.070 RESID 60 (E): -0.880 -0.060 ----- 0.107 -0.048 0.716 RESID 61 (D): -1.045 0.119 ----- -0.287 1.099 -0.803 RESID 62 (A): 2.067 -0.359 ----- 0.848 -0.089 0.793 RESID 63 (E): -1.468 -0.430 ----- 1.204 -0.477 -0.547 RESID 64 (K): -2.111 0.020 ----- 0.083 -0.441 -0.621 RESID 65 (I): 2.719 -0.164 ----- -0.480 1.656 -0.927 RESID 66 (E): 0.980 -0.221 ----- 1.659 0.922 -0.582 RESID 67 (T): -2.518 0.799 ----- -0.756 1.149 -0.140 RESID 68 (V): 0.254 -0.309 ----- 1.151 0.406 -0.580 RESID 69 (G): 0.721 ----- ----- 1.154 ----- 1.606 RESID 70 (A): -1.420 0.259 ----- 0.694 0.698 -0.711 RESID 71 (A): 1.561 -0.253 ----- 1.737 -1.325 0.114 RESID 72 (V): -2.019 -0.303 ----- 1.009 0.712 0.873 RESID 73 (D): -0.557 -0.027 ----- 0.358 -0.970 0.241 RESID 74 (Y): 1.481 -0.513 ----- 1.140 -1.292 0.367 RESID 75 (I): 1.593 -0.162 ----- -0.434 -0.254 -0.360 RESID 76 (V): -0.462 -0.051 ----- -0.042 0.661 0.337 RESID 77 (S): -1.187 0.115 ----- 0.112 0.419 0.004 RESID 78 (N): -0.128 0.154 ----- 1.095 -0.066 -0.022 DATA CS_STAT_INFO N RMS: 2.139 ppm Count: 77 Average Difference: 0.264 +/- 2.136 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 79 Average Difference: 0.007 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 77 Average Difference: -0.467 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 74 Average Difference: -0.207 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 77 Average Difference: -0.068 +/- 0.618 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.528 -0.527 RESID 2 (T): HA 4.526 4.526 4.533 -0.007 RESID 2 (T): CA 60.675 60.675 60.123 0.552 RESID 2 (T): CB 72.146 72.146 71.063 1.083 RESID 2 (T): H 9.030 9.030 7.905 1.125 RESID 3 (R): N 121.859 121.859 120.868 0.991 RESID 3 (R): HA 3.637 3.637 3.899 -0.262 RESID 3 (R): CA 60.732 60.732 59.115 1.617 RESID 3 (R): CB 29.347 29.347 29.937 -0.590 RESID 3 (R): H 9.059 9.059 8.796 0.263 RESID 4 (E): N 117.138 117.138 120.272 -3.134 RESID 4 (E): HA 3.974 3.974 4.095 -0.121 RESID 4 (E): CA 60.239 60.239 59.502 0.737 RESID 4 (E): CB 29.380 29.380 28.979 0.401 RESID 4 (E): H 8.711 8.711 8.099 0.612 RESID 5 (E): N 120.237 120.237 118.776 1.461 RESID 5 (E): HA 4.056 4.056 4.078 -0.022 RESID 5 (E): CA 59.592 59.592 59.812 -0.220 RESID 5 (E): CB 30.197 30.197 29.420 0.777 RESID 5 (E): H 7.701 7.701 8.517 -0.816 RESID 6 (V): N 121.083 121.083 119.740 1.343 RESID 6 (V): HA 3.734 3.734 3.534 0.200 RESID 6 (V): CA 67.696 67.696 66.641 1.055 RESID 6 (V): CB 31.300 31.300 31.193 0.107 RESID 6 (V): H 8.121 8.121 8.032 0.089 RESID 7 (L): N 121.074 121.074 120.506 0.568 RESID 7 (L): HA 3.940 3.940 3.914 0.026 RESID 7 (L): CA 58.970 58.970 58.176 0.794 RESID 7 (L): CB 41.053 41.053 41.452 -0.399 RESID 7 (L): H 8.868 8.868 7.984 0.884 RESID 8 (Q): N 116.719 116.719 118.863 -2.144 RESID 8 (Q): HA 4.045 4.045 3.837 0.208 RESID 8 (Q): CA 59.336 59.336 59.505 -0.169 RESID 8 (Q): CB 28.779 28.779 28.599 0.180 RESID 8 (Q): H 7.951 7.951 8.472 -0.521 RESID 9 (K): N 119.603 119.603 120.699 -1.096 RESID 9 (K): HA 4.178 4.178 3.966 0.212 RESID 9 (K): CA 59.793 59.793 59.767 0.026 RESID 9 (K): CB 33.575 33.575 32.197 1.378 RESID 9 (K): H 7.762 7.762 8.072 -0.310 RESID 10 (V): N 121.142 121.142 119.119 2.023 RESID 10 (V): HA 3.716 3.716 3.629 0.087 RESID 10 (V): CA 67.706 67.706 66.908 0.798 RESID 10 (V): CB 31.544 31.544 31.751 -0.207 RESID 10 (V): H 9.283 9.283 8.434 0.849 RESID 11 (A): N 122.653 122.653 121.091 1.562 RESID 11 (A): HA 3.979 3.979 4.028 -0.049 RESID 11 (A): CA 56.217 56.217 55.234 0.983 RESID 11 (A): CB 17.867 17.867 18.193 -0.326 RESID 11 (A): H 9.354 9.354 8.045 1.309 RESID 12 (K): N 117.599 117.599 120.262 -2.663 RESID 12 (K): HA 4.037 4.037 4.205 -0.168 RESID 12 (K): CA 59.282 59.282 59.166 0.116 RESID 12 (K): CB 32.022 32.022 32.865 -0.843 RESID 12 (K): H 7.459 7.459 8.037 -0.578 RESID 13 (I): N 121.205 121.205 119.681 1.524 RESID 13 (I): HA 3.929 3.929 3.747 0.182 RESID 13 (I): CA 66.132 66.132 65.697 0.435 RESID 13 (I): CB 38.785 38.785 37.901 0.884 RESID 13 (I): H 7.908 7.908 8.618 -0.710 RESID 14 (I): N 121.498 121.498 119.965 1.533 RESID 14 (I): HA 3.885 3.885 3.850 0.035 RESID 14 (I): CA 64.169 64.169 65.660 -1.491 RESID 14 (I): CB 36.055 36.055 37.938 -1.883 RESID 14 (I): H 9.178 9.178 8.353 0.825 RESID 15 (S): N 115.799 115.799 114.901 0.898 RESID 15 (S): HA 4.658 4.658 4.370 0.288 RESID 15 (S): CA 61.294 61.294 61.022 0.272 RESID 15 (S): CB 63.906 63.906 62.966 0.940 RESID 15 (S): H 8.297 8.297 8.224 0.073 RESID 16 (N): N 118.370 118.370 118.693 -0.323 RESID 16 (N): HA 4.805 4.805 4.715 0.090 RESID 16 (N): CA 54.562 54.562 55.215 -0.653 RESID 16 (N): CB 39.930 39.930 39.029 0.901 RESID 16 (N): H 7.401 7.401 7.943 -0.542 RESID 17 (H): N 115.522 115.522 118.373 -2.851 RESID 17 (H): HA 4.354 4.354 4.331 0.023 RESID 17 (H): CA 57.164 57.164 58.686 -1.522 RESID 17 (H): CB 31.465 31.465 30.466 0.999 RESID 17 (H): H 7.849 7.849 8.101 -0.252 RESID 18 (F): N 117.284 117.284 117.086 0.198 RESID 18 (F): HA 4.960 4.960 4.673 0.287 RESID 18 (F): CA 56.635 56.635 57.798 -1.163 RESID 18 (F): CB 41.815 41.815 40.288 1.526 RESID 18 (F): H 8.434 8.434 8.180 0.254 RESID 19 (D): N 120.589 120.589 119.628 0.961 RESID 19 (D): HA 4.732 4.732 4.742 -0.010 RESID 19 (D): CA 54.196 54.196 53.946 0.250 RESID 19 (D): CB 38.993 38.993 40.860 -1.867 RESID 19 (D): H 8.615 8.615 8.666 -0.051 RESID 20 (I): N 121.099 121.099 119.371 1.728 RESID 20 (I): HA 4.411 4.411 4.165 0.246 RESID 20 (I): CA 60.044 60.044 60.524 -0.480 RESID 20 (I): CB 40.521 40.521 39.298 1.222 RESID 20 (I): H 7.937 7.937 7.751 0.186 RESID 21 (E): N 125.091 125.091 124.436 0.655 RESID 21 (E): HA 4.388 4.388 4.382 0.006 RESID 21 (E): CA 56.847 56.847 56.169 0.678 RESID 21 (E): CB 30.645 30.645 30.535 0.110 RESID 21 (E): H 8.191 8.191 8.523 -0.332 RESID 22 (A): N 125.431 125.431 129.597 -4.166 RESID 22 (A): HA 3.891 3.891 4.135 -0.244 RESID 22 (A): CA 56.073 56.073 54.689 1.384 RESID 22 (A): CB 18.004 18.004 18.601 -0.597 RESID 22 (A): H 9.011 9.011 9.029 -0.018 RESID 23 (D): N 113.394 113.394 116.386 -2.992 RESID 23 (D): HA 4.388 4.388 4.615 -0.227 RESID 23 (D): CA 55.718 55.718 55.520 0.198 RESID 23 (D): CB 40.072 40.072 40.865 -0.793 RESID 23 (D): H 8.452 8.452 8.304 0.148 RESID 24 (Q): N 116.571 116.571 117.659 -1.088 RESID 24 (Q): HA 4.319 4.319 4.281 0.038 RESID 24 (Q): CA 55.293 55.293 56.155 -0.862 RESID 24 (Q): CB 29.495 29.495 29.540 -0.045 RESID 24 (Q): H 7.805 7.805 7.455 0.350 RESID 25 (V): N 121.068 121.068 116.059 5.009 RESID 25 (V): HA 3.603 3.603 3.816 -0.213 RESID 25 (V): CA 64.923 64.923 63.036 1.887 RESID 25 (V): CB 31.708 31.708 30.412 1.296 RESID 25 (V): H 7.416 7.416 7.897 -0.481 RESID 26 (T): N 116.219 116.219 118.928 -2.709 RESID 26 (T): HA 4.740 4.740 4.636 0.104 RESID 26 (T): CA 58.834 58.834 58.728 0.106 RESID 26 (T): CB 72.672 72.672 71.521 1.151 RESID 26 (T): H 6.819 6.819 7.568 -0.749 RESID 27 (D): N 117.482 117.482 121.512 -4.030 RESID 27 (D): HA 4.018 4.018 4.470 -0.452 RESID 27 (D): CA 56.643 56.643 56.493 0.150 RESID 27 (D): CB 41.696 41.696 40.225 1.471 RESID 27 (D): H 8.717 8.717 8.832 -0.115 RESID 28 (Q): N 114.554 114.554 117.837 -3.283 RESID 28 (Q): HA 4.164 4.164 4.411 -0.247 RESID 28 (Q): CA 56.556 56.556 55.500 1.056 RESID 28 (Q): CB 28.919 28.919 29.312 -0.393 RESID 28 (Q): H 7.781 7.781 7.432 0.349 RESID 29 (L): N 121.505 121.505 121.512 -0.007 RESID 29 (L): HA 3.992 3.992 4.438 -0.446 RESID 29 (L): CA 56.911 56.911 54.272 2.639 RESID 29 (L): CB 42.095 42.095 42.615 -0.520 RESID 29 (L): H 7.133 7.133 7.503 -0.370 RESID 30 (N): N 127.369 127.369 120.552 6.817 RESID 30 (N): HA 4.972 4.972 4.557 0.415 RESID 30 (N): CA 52.906 52.906 52.945 -0.039 RESID 30 (N): CB 40.703 40.703 38.968 1.735 RESID 30 (N): H 9.634 9.634 8.295 1.339 RESID 31 (I): N 125.769 125.769 126.477 -0.708 RESID 31 (I): HA 3.123 3.123 3.426 -0.303 RESID 31 (I): CA 65.078 65.078 64.726 0.352 RESID 31 (I): CB 37.818 37.818 37.633 0.185 RESID 31 (I): H 8.245 8.245 8.763 -0.518 RESID 32 (K): N 117.526 117.526 120.423 -2.897 RESID 32 (K): HA 4.083 4.083 3.763 0.320 RESID 32 (K): CA 59.430 59.430 60.164 -0.734 RESID 32 (K): CB 32.632 32.632 31.998 0.634 RESID 32 (K): H 8.087 8.087 8.428 -0.341 RESID 33 (D): N 117.165 117.165 116.408 0.757 RESID 33 (D): HA 4.485 4.485 4.474 0.011 RESID 33 (D): CA 56.442 56.442 56.455 -0.013 RESID 33 (D): CB 41.081 41.081 40.921 0.160 RESID 33 (D): H 8.411 8.411 7.525 0.886 RESID 34 (D): N 115.976 115.976 119.448 -3.472 RESID 34 (D): HA 4.779 4.779 4.361 0.418 RESID 34 (D): CA 56.825 56.825 56.447 0.378 RESID 34 (D): CB 41.631 41.631 41.039 0.592 RESID 34 (D): H 8.419 8.419 8.149 0.270 RESID 35 (L): N 114.532 114.532 117.649 -3.117 RESID 35 (L): HA 4.455 4.455 4.252 0.203 RESID 35 (L): CA 53.991 53.991 55.071 -1.080 RESID 35 (L): CB 40.522 40.522 42.199 -1.677 RESID 35 (L): H 6.650 6.650 7.689 -1.039 RESID 36 (N): N 114.878 114.878 115.144 -0.266 RESID 36 (N): HA 4.533 4.533 4.442 0.091 RESID 36 (N): CA 54.018 54.018 53.797 0.221 RESID 36 (N): CB 37.197 37.197 37.038 0.159 RESID 36 (N): H 7.237 7.237 7.450 -0.213 RESID 37 (A): N 119.952 119.952 120.511 -0.559 RESID 37 (A): HA 4.389 4.389 4.290 0.099 RESID 37 (A): CA 53.633 53.633 53.421 0.212 RESID 37 (A): CB 21.874 21.874 19.666 2.208 RESID 37 (A): H 7.625 7.625 7.244 0.381 RESID 38 (D): N 121.225 121.225 122.592 -1.367 RESID 38 (D): HA 4.784 4.784 4.625 0.159 RESID 38 (D): CA 52.822 52.822 54.085 -1.263 RESID 38 (D): CB 41.926 41.926 41.543 0.383 RESID 38 (D): H 8.186 8.186 8.723 -0.537 RESID 39 (S): N 113.722 113.722 115.294 -1.572 RESID 39 (S): HA 4.138 4.138 4.371 -0.233 RESID 39 (S): CA 63.220 63.220 61.346 1.873 RESID 39 (S): H 8.919 8.919 8.494 0.425 RESID 40 (I): N 123.493 123.493 122.875 0.618 RESID 40 (I): HA 3.904 3.904 3.885 0.019 RESID 40 (I): CA 64.350 64.350 63.930 0.420 RESID 40 (I): CB 37.141 37.141 36.428 0.713 RESID 40 (I): H 7.844 7.844 8.243 -0.399 RESID 41 (S): N 117.881 117.881 115.825 2.056 RESID 41 (S): HA 4.398 4.398 3.928 0.470 RESID 41 (S): CA 62.204 62.204 61.374 0.830 RESID 41 (S): CB 63.445 63.445 62.499 0.945 RESID 41 (S): H 8.381 8.381 8.394 -0.013 RESID 42 (V): N 121.117 121.117 122.185 -1.068 RESID 42 (V): HA 3.737 3.737 3.852 -0.115 RESID 42 (V): CA 67.910 67.910 66.189 1.721 RESID 42 (V): CB 31.642 31.642 31.645 -0.003 RESID 42 (V): H 8.336 8.336 7.950 0.386 RESID 43 (M): N 119.377 119.377 117.551 1.826 RESID 43 (M): HA 4.187 4.187 4.138 0.049 RESID 43 (M): CA 58.827 58.827 58.208 0.619 RESID 43 (M): CB 31.892 31.892 32.313 -0.421 RESID 43 (M): H 7.739 7.739 7.988 -0.249 RESID 44 (E): N 118.457 118.457 118.603 -0.146 RESID 44 (E): HA 3.946 3.946 4.062 -0.116 RESID 44 (E): CA 59.754 59.754 58.715 1.038 RESID 44 (E): CB 29.654 29.654 29.695 -0.041 RESID 44 (E): H 8.448 8.448 7.686 0.762 RESID 45 (F): N 121.629 121.629 119.018 2.611 RESID 45 (F): HA 3.920 3.920 4.400 -0.480 RESID 45 (F): CA 61.060 61.060 61.106 -0.046 RESID 45 (F): CB 38.863 38.863 38.444 0.419 RESID 45 (F): H 8.044 8.044 8.098 -0.054 RESID 46 (V): N 120.564 120.564 118.581 1.983 RESID 46 (V): HA 2.997 2.997 3.841 -0.844 RESID 46 (V): CA 67.527 67.527 65.488 2.039 RESID 46 (V): CB 31.529 31.529 31.960 -0.431 RESID 46 (V): H 8.351 8.351 8.450 -0.099 RESID 47 (L): N 118.809 118.809 121.355 -2.546 RESID 47 (L): HA 4.196 4.196 4.030 0.166 RESID 47 (L): CA 58.312 58.312 58.355 -0.043 RESID 47 (L): CB 41.665 41.665 42.099 -0.434 RESID 47 (L): H 8.093 8.093 7.765 0.328 RESID 48 (E): N 119.870 119.870 119.466 0.404 RESID 48 (E): HA 4.231 4.231 3.903 0.328 RESID 48 (E): CA 59.855 59.855 59.294 0.561 RESID 48 (E): CB 28.790 28.790 29.082 -0.292 RESID 48 (E): H 7.700 7.700 8.124 -0.424 RESID 49 (L): N 120.332 120.332 120.365 -0.033 RESID 49 (L): HA 3.991 3.991 3.287 0.704 RESID 49 (L): CA 58.728 58.728 57.611 1.117 RESID 49 (L): CB 42.362 42.362 41.904 0.458 RESID 49 (L): H 8.131 8.131 7.779 0.352 RESID 50 (E): N 117.635 117.635 118.311 -0.676 RESID 50 (E): HA 3.965 3.965 4.039 -0.074 RESID 50 (E): CA 59.885 59.885 59.230 0.655 RESID 50 (E): CB 29.781 29.781 28.919 0.862 RESID 50 (E): H 8.326 8.326 7.867 0.459 RESID 51 (D): N 118.717 118.717 120.504 -1.787 RESID 51 (D): HA 4.408 4.408 4.462 -0.054 RESID 51 (D): CA 56.975 56.975 56.571 0.404 RESID 51 (D): CB 41.617 41.617 40.966 0.651 RESID 51 (D): H 7.958 7.958 7.942 0.016 RESID 52 (E): N 118.793 118.793 119.842 -1.049 RESID 52 (E): HA 3.987 3.987 3.953 0.034 RESID 52 (E): CA 59.346 59.346 59.298 0.048 RESID 52 (E): CB 29.832 29.832 29.427 0.405 RESID 52 (E): H 8.619 8.619 8.121 0.498 RESID 53 (F): N 112.017 112.017 115.674 -3.657 RESID 53 (F): HA 4.620 4.620 4.353 0.267 RESID 53 (F): CA 59.090 59.090 57.951 1.139 RESID 53 (F): CB 39.471 39.471 39.291 0.180 RESID 53 (F): H 8.040 8.040 7.499 0.541 RESID 54 (G): N 111.599 111.599 107.417 4.182 RESID 54 (G): CA 47.380 47.380 45.426 1.954 RESID 54 (G): H 7.902 7.902 7.957 -0.055 RESID 55 (T): N 113.034 113.034 113.644 -0.610 RESID 55 (T): HA 4.631 4.631 4.619 0.012 RESID 55 (T): CA 59.672 59.672 60.149 -0.477 RESID 55 (T): CB 70.866 70.866 71.297 -0.431 RESID 55 (T): H 7.652 7.652 7.938 -0.286 RESID 56 (E): N 124.034 124.034 124.126 -0.092 RESID 56 (E): HA 4.368 4.368 4.630 -0.262 RESID 56 (E): CA 56.035 56.035 55.393 0.642 RESID 56 (E): CB 31.008 31.008 30.906 0.102 RESID 56 (E): H 8.237 8.237 8.458 -0.221 RESID 57 (I): N 128.249 128.249 129.181 -0.932 RESID 57 (I): HA 4.214 4.214 4.609 -0.395 RESID 57 (I): CA 60.964 60.964 60.749 0.215 RESID 57 (I): CB 38.672 38.672 38.428 0.244 RESID 57 (I): H 9.623 9.623 8.688 0.935 RESID 58 (S): N 126.591 126.591 123.533 3.058 RESID 58 (S): HA 4.432 4.432 4.360 0.072 RESID 58 (S): CA 58.130 58.130 59.098 -0.968 RESID 58 (S): CB 64.660 64.660 63.920 0.740 RESID 58 (S): H 9.295 9.295 8.732 0.563 RESID 59 (D): N 122.348 122.348 119.994 2.354 RESID 59 (D): HA 4.246 4.246 4.555 -0.309 RESID 59 (D): CA 58.093 58.093 56.039 2.054 RESID 59 (D): CB 39.810 39.810 41.163 -1.353 RESID 59 (D): H 8.899 8.899 8.822 0.077 RESID 60 (E): N 118.382 118.382 119.222 -0.840 RESID 60 (E): HA 4.020 4.020 4.154 -0.134 RESID 60 (E): CA 59.385 59.385 58.752 0.633 RESID 60 (E): CB 29.555 29.555 29.032 0.523 RESID 60 (E): H 8.554 8.554 8.534 0.020 RESID 61 (D): N 119.970 119.970 120.846 -0.876 RESID 61 (D): HA 4.419 4.419 4.351 0.068 RESID 61 (D): CA 56.888 56.888 56.504 0.384 RESID 61 (D): CB 41.119 41.119 39.848 1.271 RESID 61 (D): H 7.746 7.746 8.646 -0.900 RESID 62 (A): N 122.725 122.725 121.602 1.123 RESID 62 (A): HA 3.653 3.653 3.928 -0.275 RESID 62 (A): CA 55.165 55.165 54.417 0.748 RESID 62 (A): CB 18.429 18.429 18.303 0.126 RESID 62 (A): H 8.465 8.465 7.599 0.866 RESID 63 (E): N 114.767 114.767 115.577 -0.810 RESID 63 (E): HA 3.989 3.989 4.508 -0.519 RESID 63 (E): CA 58.852 58.852 57.434 1.418 RESID 63 (E): CB 29.829 29.829 30.732 -0.903 RESID 63 (E): H 7.447 7.447 7.708 -0.261 RESID 64 (K): N 115.365 115.365 118.208 -2.843 RESID 64 (K): HA 4.303 4.303 4.313 -0.010 RESID 64 (K): CA 56.480 56.480 56.167 0.313 RESID 64 (K): CB 32.944 32.944 31.802 1.142 RESID 64 (K): H 7.212 7.212 7.837 -0.625 RESID 65 (I): N 119.443 119.443 111.794 7.649 RESID 65 (I): HA 3.941 3.941 4.540 -0.599 RESID 65 (I): CA 61.376 61.376 60.515 0.861 RESID 65 (I): CB 36.920 36.920 38.546 -1.626 RESID 65 (I): H 7.278 7.278 7.216 0.062 RESID 66 (E): N 121.135 121.135 120.478 0.657 RESID 66 (E): HA 4.362 4.362 4.389 -0.027 RESID 66 (E): CA 57.157 57.157 56.919 0.238 RESID 66 (E): CB 31.560 31.560 29.855 1.705 RESID 66 (E): H 7.991 7.991 8.447 -0.456 RESID 67 (T): N 106.492 106.492 110.127 -3.635 RESID 67 (T): HA 5.437 5.437 4.372 1.065 RESID 67 (T): CA 58.353 58.353 60.141 -1.788 RESID 67 (T): CB 72.869 72.869 71.585 1.284 RESID 67 (T): H 7.221 7.221 7.286 -0.065 RESID 68 (V): N 121.769 121.769 122.111 -0.342 RESID 68 (V): HA 3.394 3.394 3.683 -0.289 RESID 68 (V): CA 67.329 67.329 66.989 0.340 RESID 68 (V): CB 31.346 31.346 31.318 0.028 RESID 68 (V): H 8.426 8.426 8.979 -0.553 RESID 69 (G): N 107.148 107.148 106.137 1.011 RESID 69 (G): CA 47.471 47.471 46.422 1.050 RESID 69 (G): H 9.303 9.303 7.674 1.629 RESID 70 (A): N 122.039 122.039 123.919 -1.880 RESID 70 (A): HA 4.298 4.298 4.092 0.206 RESID 70 (A): CA 55.008 55.008 54.365 0.643 RESID 70 (A): CB 19.073 19.073 18.268 0.805 RESID 70 (A): H 7.755 7.755 8.525 -0.770 RESID 71 (A): N 122.840 122.840 121.399 1.441 RESID 71 (A): HA 3.983 3.983 4.321 -0.338 RESID 71 (A): CA 56.013 56.013 54.123 1.890 RESID 71 (A): CB 17.879 17.879 19.159 -1.280 RESID 71 (A): H 7.917 7.917 7.870 0.047 RESID 72 (V): N 117.746 117.746 119.807 -2.061 RESID 72 (V): HA 3.301 3.301 3.602 -0.301 RESID 72 (V): CA 66.486 66.486 65.431 1.055 RESID 72 (V): CB 31.930 31.930 31.206 0.724 RESID 72 (V): H 8.392 8.392 7.537 0.855 RESID 73 (D): N 118.392 118.392 118.957 -0.565 RESID 73 (D): HA 4.314 4.314 4.354 -0.040 RESID 73 (D): CA 57.597 57.597 57.077 0.520 RESID 73 (D): CB 40.059 40.059 41.047 -0.989 RESID 73 (D): H 8.645 8.645 8.457 0.188 RESID 74 (Y): N 121.820 121.820 120.210 1.610 RESID 74 (Y): HA 3.899 3.899 4.289 -0.390 RESID 74 (Y): CA 62.369 62.369 61.326 1.043 RESID 74 (Y): CB 38.290 38.290 39.670 -1.381 RESID 74 (Y): H 8.072 8.072 7.693 0.379 RESID 75 (I): N 120.879 120.879 119.052 1.827 RESID 75 (I): HA 3.418 3.418 3.611 -0.193 RESID 75 (I): CA 63.464 63.464 64.008 -0.544 RESID 75 (I): CB 36.323 36.323 36.479 -0.156 RESID 75 (I): H 8.067 8.067 8.698 -0.631 RESID 76 (V): N 119.356 119.356 119.865 -0.509 RESID 76 (V): HA 3.598 3.598 3.566 0.032 RESID 76 (V): CA 66.145 66.145 66.490 -0.345 RESID 76 (V): CB 31.861 31.861 31.267 0.594 RESID 76 (V): H 8.681 8.681 8.258 0.423 RESID 77 (S): N 113.582 113.582 113.614 -0.032 RESID 77 (S): HA 4.280 4.280 4.066 0.214 RESID 77 (S): CA 60.976 60.976 60.971 0.005 RESID 77 (S): CB 63.696 63.696 62.906 0.790 RESID 77 (S): H 7.846 7.846 7.676 0.170 RESID 78 (N): N 118.061 118.061 117.666 0.395 RESID 78 (N): HA 4.728 4.728 4.579 0.149 RESID 78 (N): CA 54.727 54.727 53.843 0.884 RESID 78 (N): CB 39.142 39.142 39.051 0.091 RESID 78 (N): H 7.801 7.801 7.809 -0.008 N HA C CA CB H RESID 3 (R): 0.991 -0.262 ----- 1.617 -0.590 0.263 RESID 4 (E): -3.134 -0.121 ----- 0.737 0.401 0.612 RESID 5 (E): 1.461 -0.022 ----- -0.220 0.777 -0.816 RESID 6 (V): 1.343 0.200 ----- 1.055 0.107 0.089 RESID 7 (L): 0.568 0.026 ----- 0.794 -0.399 0.884 RESID 8 (Q): -2.144 0.208 ----- -0.169 0.180 -0.521 RESID 9 (K): -1.096 0.212 ----- 0.026 1.378 -0.310 RESID 10 (V): 2.023 0.087 ----- 0.798 -0.207 0.849 RESID 11 (A): 1.562 -0.049 ----- 0.983 -0.326 1.309 RESID 12 (K): -2.663 -0.168 ----- 0.116 -0.843 -0.578 RESID 13 (I): 1.524 0.182 ----- 0.435 0.884 -0.710 RESID 14 (I): 1.533 0.035 ----- -1.491 -1.883 0.825 RESID 15 (S): 0.898 0.288 ----- 0.272 0.940 0.073 RESID 16 (N): -0.323 0.090 ----- -0.653 0.901 -0.542 RESID 17 (H): -2.851 0.023 ----- -1.522 0.999 -0.252 RESID 18 (F): 0.198 0.287 ----- -1.163 1.526 0.254 RESID 19 (D): 0.961 -0.010 ----- 0.250 -1.867 -0.051 RESID 20 (I): 1.728 0.246 ----- -0.480 1.222 0.186 RESID 21 (E): 0.655 0.006 ----- 0.678 0.110 -0.332 RESID 22 (A): -4.166 -0.244 ----- 1.384 -0.597 -0.018 RESID 23 (D): -2.992 -0.227 ----- 0.198 -0.793 0.148 RESID 24 (Q): -1.088 0.038 ----- -0.862 -0.045 0.350 RESID 25 (V): 5.009 -0.213 ----- 1.887 1.296 -0.481 RESID 26 (T): -2.709 0.104 ----- 0.106 1.151 -0.749 RESID 27 (D): -4.030 -0.452 ----- 0.150 1.471 -0.115 RESID 28 (Q): -3.283 -0.247 ----- 1.056 -0.393 0.349 RESID 29 (L): -0.007 -0.446 ----- 2.639 -0.520 -0.370 RESID 30 (N): 6.817 0.415 ----- -0.039 1.735 1.339 RESID 31 (I): -0.708 -0.303 ----- 0.352 0.185 -0.518 RESID 32 (K): -2.897 0.320 ----- -0.734 0.634 -0.341 RESID 33 (D): 0.757 0.011 ----- -0.013 0.160 0.886 RESID 34 (D): -3.472 0.418 ----- 0.378 0.592 0.270 RESID 35 (L): -3.117 0.203 ----- -1.080 -1.677 -1.039 RESID 36 (N): -0.266 0.091 ----- 0.221 0.159 -0.213 RESID 37 (A): -0.559 0.099 ----- 0.212 2.208 0.381 RESID 38 (D): -1.367 0.159 ----- -1.263 0.383 -0.537 RESID 39 (S): -1.572 -0.233 ----- 1.873 ----- 0.425 RESID 40 (I): 0.618 0.019 ----- 0.420 0.713 -0.399 RESID 41 (S): 2.056 0.470 ----- 0.830 0.945 -0.013 RESID 42 (V): -1.068 -0.115 ----- 1.721 -0.003 0.386 RESID 43 (M): 1.826 0.049 ----- 0.619 -0.421 -0.249 RESID 44 (E): -0.146 -0.116 ----- 1.038 -0.041 0.762 RESID 45 (F): 2.611 -0.480 ----- -0.046 0.419 -0.054 RESID 46 (V): 1.983 -0.844 ----- 2.039 -0.431 -0.099 RESID 47 (L): -2.546 0.166 ----- -0.043 -0.434 0.328 RESID 48 (E): 0.404 0.328 ----- 0.561 -0.292 -0.424 RESID 49 (L): -0.033 0.704 ----- 1.117 0.458 0.352 RESID 50 (E): -0.676 -0.074 ----- 0.655 0.862 0.459 RESID 51 (D): -1.787 -0.054 ----- 0.404 0.651 0.016 RESID 52 (E): -1.049 0.034 ----- 0.048 0.405 0.498 RESID 53 (F): -3.657 0.267 ----- 1.139 0.180 0.541 RESID 54 (G): 4.182 ----- ----- 1.954 ----- -0.055 RESID 55 (T): -0.610 0.012 ----- -0.477 -0.431 -0.286 RESID 56 (E): -0.092 -0.262 ----- 0.642 0.102 -0.221 RESID 57 (I): -0.932 -0.395 ----- 0.215 0.244 0.935 RESID 58 (S): 3.058 0.072 ----- -0.968 0.740 0.563 RESID 59 (D): 2.354 -0.309 ----- 2.054 -1.353 0.077 RESID 60 (E): -0.840 -0.134 ----- 0.633 0.523 0.020 RESID 61 (D): -0.876 0.068 ----- 0.384 1.271 -0.900 RESID 62 (A): 1.123 -0.275 ----- 0.748 0.126 0.866 RESID 63 (E): -0.810 -0.519 ----- 1.418 -0.903 -0.261 RESID 64 (K): -2.843 -0.010 ----- 0.313 1.142 -0.625 RESID 65 (I): 7.649 -0.599 ----- 0.861 -1.626 0.062 RESID 66 (E): 0.657 -0.027 ----- 0.238 1.705 -0.456 RESID 67 (T): -3.635 1.065 ----- -1.788 1.284 -0.065 RESID 68 (V): -0.342 -0.289 ----- 0.340 0.028 -0.553 RESID 69 (G): 1.011 ----- ----- 1.050 ----- 1.629 RESID 70 (A): -1.880 0.206 ----- 0.643 0.805 -0.770 RESID 71 (A): 1.441 -0.338 ----- 1.890 -1.280 0.047 RESID 72 (V): -2.061 -0.301 ----- 1.055 0.724 0.855 RESID 73 (D): -0.565 -0.040 ----- 0.520 -0.989 0.188 RESID 74 (Y): 1.610 -0.390 ----- 1.043 -1.381 0.379 RESID 75 (I): 1.827 -0.193 ----- -0.544 -0.156 -0.631 RESID 76 (V): -0.509 0.032 ----- -0.345 0.594 0.423 RESID 77 (S): -0.032 0.214 ----- 0.005 0.790 0.170 RESID 78 (N): 0.395 0.149 ----- 0.884 0.091 -0.008 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 77 Average Difference: 0.119 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 79 Average Difference: 0.006 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 77 Average Difference: -0.420 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 74 Average Difference: -0.208 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 77 Average Difference: -0.073 +/- 0.567 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 116.015 -1.014 RESID 2 (T): HA 4.526 4.526 4.475 0.051 RESID 2 (T): CA 60.675 60.675 60.612 0.063 RESID 2 (T): CB 72.146 72.146 70.500 1.646 RESID 2 (T): H 9.030 9.030 7.961 1.069 RESID 3 (R): N 121.859 121.859 121.356 0.503 RESID 3 (R): HA 3.637 3.637 3.909 -0.272 RESID 3 (R): CA 60.732 60.732 59.227 1.505 RESID 3 (R): CB 29.347 29.347 29.962 -0.615 RESID 3 (R): H 9.059 9.059 8.781 0.278 RESID 4 (E): N 117.138 117.138 120.150 -3.012 RESID 4 (E): HA 3.974 3.974 4.052 -0.078 RESID 4 (E): CA 60.239 60.239 59.742 0.497 RESID 4 (E): CB 29.380 29.380 29.090 0.290 RESID 4 (E): H 8.711 8.711 8.101 0.610 RESID 5 (E): N 120.237 120.237 118.970 1.267 RESID 5 (E): HA 4.056 4.056 4.044 0.012 RESID 5 (E): CA 59.592 59.592 59.974 -0.382 RESID 5 (E): CB 30.197 30.197 29.354 0.843 RESID 5 (E): H 7.701 7.701 8.483 -0.782 RESID 6 (V): N 121.083 121.083 119.447 1.636 RESID 6 (V): HA 3.734 3.734 3.519 0.215 RESID 6 (V): CA 67.696 67.696 66.502 1.194 RESID 6 (V): CB 31.300 31.300 31.006 0.294 RESID 6 (V): H 8.121 8.121 8.029 0.092 RESID 7 (L): N 121.074 121.074 120.953 0.121 RESID 7 (L): HA 3.940 3.940 3.851 0.089 RESID 7 (L): CA 58.970 58.970 58.295 0.675 RESID 7 (L): CB 41.053 41.053 41.889 -0.836 RESID 7 (L): H 8.868 8.868 8.158 0.710 RESID 8 (Q): N 116.719 116.719 118.685 -1.966 RESID 8 (Q): HA 4.045 4.045 3.840 0.205 RESID 8 (Q): CA 59.336 59.336 59.346 -0.010 RESID 8 (Q): CB 28.779 28.779 28.645 0.134 RESID 8 (Q): H 7.951 7.951 8.540 -0.589 RESID 9 (K): N 119.603 119.603 120.570 -0.967 RESID 9 (K): HA 4.178 4.178 3.978 0.200 RESID 9 (K): CA 59.793 59.793 59.638 0.155 RESID 9 (K): CB 33.575 33.575 32.032 1.543 RESID 9 (K): H 7.762 7.762 8.113 -0.351 RESID 10 (V): N 121.142 121.142 119.055 2.087 RESID 10 (V): HA 3.716 3.716 3.735 -0.019 RESID 10 (V): CA 67.706 67.706 66.987 0.719 RESID 10 (V): CB 31.544 31.544 31.151 0.393 RESID 10 (V): H 9.283 9.283 8.399 0.884 RESID 11 (A): N 122.653 122.653 121.413 1.240 RESID 11 (A): HA 3.979 3.979 4.028 -0.049 RESID 11 (A): CA 56.217 56.217 55.276 0.941 RESID 11 (A): CB 17.867 17.867 18.315 -0.448 RESID 11 (A): H 9.354 9.354 8.104 1.250 RESID 12 (K): N 117.599 117.599 119.867 -2.268 RESID 12 (K): HA 4.037 4.037 4.105 -0.068 RESID 12 (K): CA 59.282 59.282 59.384 -0.102 RESID 12 (K): CB 32.022 32.022 32.787 -0.765 RESID 12 (K): H 7.459 7.459 8.012 -0.553 RESID 13 (I): N 121.205 121.205 119.793 1.412 RESID 13 (I): HA 3.929 3.929 3.755 0.174 RESID 13 (I): CA 66.132 66.132 66.002 0.130 RESID 13 (I): CB 38.785 38.785 37.958 0.827 RESID 13 (I): H 7.908 7.908 8.611 -0.703 RESID 14 (I): N 121.498 121.498 119.884 1.614 RESID 14 (I): HA 3.885 3.885 3.827 0.058 RESID 14 (I): CA 64.169 64.169 65.733 -1.564 RESID 14 (I): CB 36.055 36.055 37.935 -1.880 RESID 14 (I): H 9.178 9.178 8.356 0.822 RESID 15 (S): N 115.799 115.799 114.161 1.638 RESID 15 (S): HA 4.658 4.658 4.413 0.245 RESID 15 (S): CA 61.294 61.294 60.535 0.758 RESID 15 (S): CB 63.906 63.906 63.222 0.684 RESID 15 (S): H 8.297 8.297 8.210 0.087 RESID 16 (N): N 118.370 118.370 117.950 0.420 RESID 16 (N): HA 4.805 4.805 4.735 0.070 RESID 16 (N): CA 54.562 54.562 55.263 -0.701 RESID 16 (N): CB 39.930 39.930 39.021 0.909 RESID 16 (N): H 7.401 7.401 7.969 -0.568 RESID 17 (H): N 115.522 115.522 118.353 -2.831 RESID 17 (H): HA 4.354 4.354 4.330 0.024 RESID 17 (H): CA 57.164 57.164 58.677 -1.513 RESID 17 (H): CB 31.465 31.465 30.486 0.979 RESID 17 (H): H 7.849 7.849 8.197 -0.348 RESID 18 (F): N 117.284 117.284 117.265 0.019 RESID 18 (F): HA 4.960 4.960 4.633 0.327 RESID 18 (F): CA 56.635 56.635 57.653 -1.018 RESID 18 (F): CB 41.815 41.815 40.269 1.546 RESID 18 (F): H 8.434 8.434 8.027 0.407 RESID 19 (D): N 120.589 120.589 119.315 1.274 RESID 19 (D): HA 4.732 4.732 4.759 -0.027 RESID 19 (D): CA 54.196 54.196 53.925 0.271 RESID 19 (D): CB 38.993 38.993 40.853 -1.860 RESID 19 (D): H 8.615 8.615 8.622 -0.007 RESID 20 (I): N 121.099 121.099 119.419 1.680 RESID 20 (I): HA 4.411 4.411 4.221 0.190 RESID 20 (I): CA 60.044 60.044 61.211 -1.167 RESID 20 (I): CB 40.521 40.521 39.239 1.282 RESID 20 (I): H 7.937 7.937 7.736 0.201 RESID 21 (E): N 125.091 125.091 124.844 0.247 RESID 21 (E): HA 4.388 4.388 4.442 -0.054 RESID 21 (E): CA 56.847 56.847 56.597 0.250 RESID 21 (E): CB 30.645 30.645 30.596 0.049 RESID 21 (E): H 8.191 8.191 8.619 -0.428 RESID 22 (A): N 125.431 125.431 128.407 -2.976 RESID 22 (A): HA 3.891 3.891 4.116 -0.225 RESID 22 (A): CA 56.073 56.073 54.795 1.278 RESID 22 (A): CB 18.004 18.004 18.988 -0.984 RESID 22 (A): H 9.011 9.011 8.280 0.731 RESID 23 (D): N 113.394 113.394 116.351 -2.957 RESID 23 (D): HA 4.388 4.388 4.574 -0.186 RESID 23 (D): CA 55.718 55.718 55.461 0.257 RESID 23 (D): CB 40.072 40.072 41.249 -1.177 RESID 23 (D): H 8.452 8.452 8.349 0.103 RESID 24 (Q): N 116.571 116.571 118.058 -1.487 RESID 24 (Q): HA 4.319 4.319 4.241 0.078 RESID 24 (Q): CA 55.293 55.293 56.253 -0.960 RESID 24 (Q): CB 29.495 29.495 29.435 0.060 RESID 24 (Q): H 7.805 7.805 7.534 0.271 RESID 25 (V): N 121.068 121.068 117.398 3.670 RESID 25 (V): HA 3.603 3.603 3.816 -0.213 RESID 25 (V): CA 64.923 64.923 63.180 1.743 RESID 25 (V): CB 31.708 31.708 30.625 1.083 RESID 25 (V): H 7.416 7.416 7.919 -0.503 RESID 26 (T): N 116.219 116.219 118.959 -2.740 RESID 26 (T): HA 4.740 4.740 4.572 0.168 RESID 26 (T): CA 58.834 58.834 59.191 -0.357 RESID 26 (T): CB 72.672 72.672 72.563 0.109 RESID 26 (T): H 6.819 6.819 7.561 -0.742 RESID 27 (D): N 117.482 117.482 123.049 -5.567 RESID 27 (D): HA 4.018 4.018 4.466 -0.448 RESID 27 (D): CA 56.643 56.643 56.136 0.507 RESID 27 (D): CB 41.696 41.696 40.441 1.256 RESID 27 (D): H 8.717 8.717 8.776 -0.059 RESID 28 (Q): N 114.554 114.554 117.850 -3.296 RESID 28 (Q): HA 4.164 4.164 4.359 -0.195 RESID 28 (Q): CA 56.556 56.556 55.337 1.219 RESID 28 (Q): CB 28.919 28.919 29.435 -0.516 RESID 28 (Q): H 7.781 7.781 7.428 0.352 RESID 29 (L): N 121.505 121.505 121.162 0.343 RESID 29 (L): HA 3.992 3.992 4.480 -0.488 RESID 29 (L): CA 56.911 56.911 53.889 3.022 RESID 29 (L): CB 42.095 42.095 42.469 -0.374 RESID 29 (L): H 7.133 7.133 7.491 -0.358 RESID 30 (N): N 127.369 127.369 120.534 6.835 RESID 30 (N): HA 4.972 4.972 4.529 0.443 RESID 30 (N): CA 52.906 52.906 53.462 -0.556 RESID 30 (N): CB 40.703 40.703 39.492 1.211 RESID 30 (N): H 9.634 9.634 8.246 1.388 RESID 31 (I): N 125.769 125.769 126.295 -0.526 RESID 31 (I): HA 3.123 3.123 3.521 -0.398 RESID 31 (I): CA 65.078 65.078 64.697 0.381 RESID 31 (I): CB 37.818 37.818 37.644 0.174 RESID 31 (I): H 8.245 8.245 8.785 -0.540 RESID 32 (K): N 117.526 117.526 118.818 -1.292 RESID 32 (K): HA 4.083 4.083 3.719 0.364 RESID 32 (K): CA 59.430 59.430 60.130 -0.700 RESID 32 (K): CB 32.632 32.632 32.140 0.492 RESID 32 (K): H 8.087 8.087 8.154 -0.067 RESID 33 (D): N 117.165 117.165 117.075 0.090 RESID 33 (D): HA 4.485 4.485 4.513 -0.028 RESID 33 (D): CA 56.442 56.442 56.674 -0.232 RESID 33 (D): CB 41.081 41.081 41.224 -0.143 RESID 33 (D): H 8.411 8.411 7.812 0.599 RESID 34 (D): N 115.976 115.976 119.712 -3.736 RESID 34 (D): HA 4.779 4.779 4.355 0.424 RESID 34 (D): CA 56.825 56.825 56.522 0.303 RESID 34 (D): CB 41.631 41.631 40.983 0.648 RESID 34 (D): H 8.419 8.419 8.133 0.286 RESID 35 (L): N 114.532 114.532 117.769 -3.237 RESID 35 (L): HA 4.455 4.455 4.252 0.203 RESID 35 (L): CA 53.991 53.991 55.234 -1.243 RESID 35 (L): CB 40.522 40.522 41.841 -1.319 RESID 35 (L): H 6.650 6.650 7.933 -1.283 RESID 36 (N): N 114.878 114.878 114.575 0.303 RESID 36 (N): HA 4.533 4.533 4.449 0.084 RESID 36 (N): CA 54.018 54.018 53.938 0.080 RESID 36 (N): CB 37.197 37.197 37.111 0.086 RESID 36 (N): H 7.237 7.237 7.421 -0.184 RESID 37 (A): N 119.952 119.952 120.960 -1.008 RESID 37 (A): HA 4.389 4.389 4.348 0.041 RESID 37 (A): CA 53.633 53.633 53.322 0.311 RESID 37 (A): CB 21.874 21.874 19.860 2.014 RESID 37 (A): H 7.625 7.625 7.194 0.431 RESID 38 (D): N 121.225 121.225 121.040 0.185 RESID 38 (D): HA 4.784 4.784 4.583 0.201 RESID 38 (D): CA 52.822 52.822 54.370 -1.548 RESID 38 (D): CB 41.926 41.926 41.749 0.176 RESID 38 (D): H 8.186 8.186 8.456 -0.270 RESID 39 (S): N 113.722 113.722 116.392 -2.670 RESID 39 (S): HA 4.138 4.138 4.217 -0.079 RESID 39 (S): CA 63.220 63.220 60.836 2.384 RESID 39 (S): H 8.919 8.919 8.462 0.457 RESID 40 (I): N 123.493 123.493 122.337 1.156 RESID 40 (I): HA 3.904 3.904 3.878 0.026 RESID 40 (I): CA 64.350 64.350 63.828 0.521 RESID 40 (I): CB 37.141 37.141 36.156 0.985 RESID 40 (I): H 7.844 7.844 8.331 -0.487 RESID 41 (S): N 117.881 117.881 114.871 3.010 RESID 41 (S): HA 4.398 4.398 3.991 0.407 RESID 41 (S): CA 62.204 62.204 61.674 0.530 RESID 41 (S): CB 63.445 63.445 62.648 0.797 RESID 41 (S): H 8.381 8.381 8.464 -0.083 RESID 42 (V): N 121.117 121.117 121.942 -0.825 RESID 42 (V): HA 3.737 3.737 3.922 -0.185 RESID 42 (V): CA 67.910 67.910 66.826 1.083 RESID 42 (V): CB 31.642 31.642 31.393 0.249 RESID 42 (V): H 8.336 8.336 8.068 0.268 RESID 43 (M): N 119.377 119.377 117.157 2.220 RESID 43 (M): HA 4.187 4.187 4.137 0.050 RESID 43 (M): CA 58.827 58.827 58.367 0.460 RESID 43 (M): CB 31.892 31.892 32.358 -0.466 RESID 43 (M): H 7.739 7.739 8.079 -0.340 RESID 44 (E): N 118.457 118.457 118.361 0.096 RESID 44 (E): HA 3.946 3.946 4.084 -0.138 RESID 44 (E): CA 59.754 59.754 59.019 0.735 RESID 44 (E): CB 29.654 29.654 29.815 -0.161 RESID 44 (E): H 8.448 8.448 7.760 0.688 RESID 45 (F): N 121.629 121.629 119.538 2.091 RESID 45 (F): HA 3.920 3.920 4.255 -0.335 RESID 45 (F): CA 61.060 61.060 61.409 -0.349 RESID 45 (F): CB 38.863 38.863 38.503 0.360 RESID 45 (F): H 8.044 8.044 8.237 -0.193 RESID 46 (V): N 120.564 120.564 118.670 1.894 RESID 46 (V): HA 2.997 2.997 3.885 -0.888 RESID 46 (V): CA 67.527 67.527 64.459 3.068 RESID 46 (V): CB 31.529 31.529 31.588 -0.059 RESID 46 (V): H 8.351 8.351 8.469 -0.118 RESID 47 (L): N 118.809 118.809 121.458 -2.649 RESID 47 (L): HA 4.196 4.196 4.041 0.155 RESID 47 (L): CA 58.312 58.312 58.005 0.307 RESID 47 (L): CB 41.665 41.665 42.177 -0.512 RESID 47 (L): H 8.093 8.093 7.849 0.244 RESID 48 (E): N 119.870 119.870 119.663 0.207 RESID 48 (E): HA 4.231 4.231 4.080 0.151 RESID 48 (E): CA 59.855 59.855 59.020 0.835 RESID 48 (E): CB 28.790 28.790 29.226 -0.435 RESID 48 (E): H 7.700 7.700 8.261 -0.561 RESID 49 (L): N 120.332 120.332 120.293 0.039 RESID 49 (L): HA 3.991 3.991 3.295 0.696 RESID 49 (L): CA 58.728 58.728 57.523 1.205 RESID 49 (L): CB 42.362 42.362 41.959 0.403 RESID 49 (L): H 8.131 8.131 7.680 0.451 RESID 50 (E): N 117.635 117.635 118.518 -0.883 RESID 50 (E): HA 3.965 3.965 4.043 -0.078 RESID 50 (E): CA 59.885 59.885 59.250 0.635 RESID 50 (E): CB 29.781 29.781 28.931 0.850 RESID 50 (E): H 8.326 8.326 7.956 0.370 RESID 51 (D): N 118.717 118.717 120.301 -1.584 RESID 51 (D): HA 4.408 4.408 4.453 -0.045 RESID 51 (D): CA 56.975 56.975 56.744 0.231 RESID 51 (D): CB 41.617 41.617 41.151 0.466 RESID 51 (D): H 7.958 7.958 7.781 0.177 RESID 52 (E): N 118.793 118.793 119.673 -0.880 RESID 52 (E): HA 3.987 3.987 3.965 0.022 RESID 52 (E): CA 59.346 59.346 58.883 0.463 RESID 52 (E): CB 29.832 29.832 29.218 0.614 RESID 52 (E): H 8.619 8.619 8.060 0.559 RESID 53 (F): N 112.017 112.017 115.950 -3.933 RESID 53 (F): HA 4.620 4.620 4.352 0.268 RESID 53 (F): CA 59.090 59.090 57.892 1.198 RESID 53 (F): CB 39.471 39.471 39.253 0.218 RESID 53 (F): H 8.040 8.040 7.461 0.579 RESID 54 (G): N 111.599 111.599 107.660 3.939 RESID 54 (G): CA 47.380 47.380 45.276 2.104 RESID 54 (G): H 7.902 7.902 8.078 -0.176 RESID 55 (T): N 113.034 113.034 114.160 -1.126 RESID 55 (T): HA 4.631 4.631 4.562 0.069 RESID 55 (T): CA 59.672 59.672 60.334 -0.662 RESID 55 (T): CB 70.866 70.866 71.293 -0.427 RESID 55 (T): H 7.652 7.652 7.994 -0.342 RESID 56 (E): N 124.034 124.034 125.080 -1.046 RESID 56 (E): HA 4.368 4.368 4.563 -0.195 RESID 56 (E): CA 56.035 56.035 55.197 0.838 RESID 56 (E): CB 31.008 31.008 30.700 0.308 RESID 56 (E): H 8.237 8.237 8.645 -0.408 RESID 57 (I): N 128.249 128.249 128.252 -0.003 RESID 57 (I): HA 4.214 4.214 4.530 -0.316 RESID 57 (I): CA 60.964 60.964 60.636 0.328 RESID 57 (I): CB 38.672 38.672 38.635 0.037 RESID 57 (I): H 9.623 9.623 8.611 1.012 RESID 58 (S): N 126.591 126.591 123.894 2.697 RESID 58 (S): HA 4.432 4.432 4.349 0.083 RESID 58 (S): CA 58.130 58.130 59.356 -1.226 RESID 58 (S): CB 64.660 64.660 63.898 0.762 RESID 58 (S): H 9.295 9.295 8.839 0.456 RESID 59 (D): N 122.348 122.348 119.936 2.412 RESID 59 (D): HA 4.246 4.246 4.505 -0.259 RESID 59 (D): CA 58.093 58.093 55.887 2.206 RESID 59 (D): CB 39.810 39.810 41.188 -1.379 RESID 59 (D): H 8.899 8.899 8.814 0.085 RESID 60 (E): N 118.382 118.382 119.247 -0.865 RESID 60 (E): HA 4.020 4.020 4.101 -0.081 RESID 60 (E): CA 59.385 59.385 58.980 0.405 RESID 60 (E): CB 29.555 29.555 29.486 0.069 RESID 60 (E): H 8.554 8.554 8.547 0.007 RESID 61 (D): N 119.970 119.970 120.184 -0.214 RESID 61 (D): HA 4.419 4.419 4.339 0.080 RESID 61 (D): CA 56.888 56.888 56.344 0.544 RESID 61 (D): CB 41.119 41.119 39.751 1.369 RESID 61 (D): H 7.746 7.746 8.599 -0.853 RESID 62 (A): N 122.725 122.725 121.371 1.354 RESID 62 (A): HA 3.653 3.653 3.928 -0.275 RESID 62 (A): CA 55.165 55.165 54.509 0.656 RESID 62 (A): CB 18.429 18.429 18.409 0.020 RESID 62 (A): H 8.465 8.465 7.522 0.943 RESID 63 (E): N 114.767 114.767 116.732 -1.965 RESID 63 (E): HA 3.989 3.989 4.237 -0.248 RESID 63 (E): CA 58.852 58.852 57.889 0.963 RESID 63 (E): CB 29.829 29.829 30.347 -0.518 RESID 63 (E): H 7.447 7.447 7.869 -0.422 RESID 64 (K): N 115.365 115.365 117.951 -2.586 RESID 64 (K): HA 4.303 4.303 4.324 -0.021 RESID 64 (K): CA 56.480 56.480 56.173 0.307 RESID 64 (K): CB 32.944 32.944 31.463 1.481 RESID 64 (K): H 7.212 7.212 7.778 -0.566 RESID 65 (I): N 119.443 119.443 111.526 7.917 RESID 65 (I): HA 3.941 3.941 4.542 -0.601 RESID 65 (I): CA 61.376 61.376 60.496 0.880 RESID 65 (I): CB 36.920 36.920 38.730 -1.810 RESID 65 (I): H 7.278 7.278 7.185 0.093 RESID 66 (E): N 121.135 121.135 120.501 0.634 RESID 66 (E): HA 4.362 4.362 4.448 -0.086 RESID 66 (E): CA 57.157 57.157 56.675 0.482 RESID 66 (E): CB 31.560 31.560 29.752 1.808 RESID 66 (E): H 7.991 7.991 8.457 -0.466 RESID 67 (T): N 106.492 106.492 109.501 -3.009 RESID 67 (T): HA 5.437 5.437 4.408 1.029 RESID 67 (T): CA 58.353 58.353 60.271 -1.918 RESID 67 (T): CB 72.869 72.869 71.133 1.736 RESID 67 (T): H 7.221 7.221 7.362 -0.141 RESID 68 (V): N 121.769 121.769 121.960 -0.191 RESID 68 (V): HA 3.394 3.394 3.631 -0.237 RESID 68 (V): CA 67.329 67.329 67.428 -0.099 RESID 68 (V): CB 31.346 31.346 31.531 -0.185 RESID 68 (V): H 8.426 8.426 8.984 -0.558 RESID 69 (G): N 107.148 107.148 105.852 1.296 RESID 69 (G): CA 47.471 47.471 46.338 1.133 RESID 69 (G): H 9.303 9.303 7.682 1.621 RESID 70 (A): N 122.039 122.039 124.051 -2.012 RESID 70 (A): HA 4.298 4.298 4.087 0.211 RESID 70 (A): CA 55.008 55.008 54.380 0.628 RESID 70 (A): CB 19.073 19.073 18.293 0.780 RESID 70 (A): H 7.755 7.755 8.537 -0.782 RESID 71 (A): N 122.840 122.840 121.958 0.882 RESID 71 (A): HA 3.983 3.983 4.306 -0.323 RESID 71 (A): CA 56.013 56.013 54.228 1.785 RESID 71 (A): CB 17.879 17.879 19.016 -1.137 RESID 71 (A): H 7.917 7.917 7.923 -0.006 RESID 72 (V): N 117.746 117.746 119.715 -1.969 RESID 72 (V): HA 3.301 3.301 3.602 -0.301 RESID 72 (V): CA 66.486 66.486 65.509 0.977 RESID 72 (V): CB 31.930 31.930 31.216 0.714 RESID 72 (V): H 8.392 8.392 7.529 0.863 RESID 73 (D): N 118.392 118.392 118.885 -0.493 RESID 73 (D): HA 4.314 4.314 4.359 -0.045 RESID 73 (D): CA 57.597 57.597 57.200 0.397 RESID 73 (D): CB 40.059 40.059 41.053 -0.994 RESID 73 (D): H 8.645 8.645 8.435 0.210 RESID 74 (Y): N 121.820 121.820 120.222 1.598 RESID 74 (Y): HA 3.899 3.899 4.294 -0.395 RESID 74 (Y): CA 62.369 62.369 61.307 1.062 RESID 74 (Y): CB 38.290 38.290 39.639 -1.349 RESID 74 (Y): H 8.072 8.072 7.705 0.367 RESID 75 (I): N 120.879 120.879 119.100 1.779 RESID 75 (I): HA 3.418 3.418 3.599 -0.181 RESID 75 (I): CA 63.464 63.464 63.952 -0.488 RESID 75 (I): CB 36.323 36.323 36.491 -0.168 RESID 75 (I): H 8.067 8.067 8.630 -0.563 RESID 76 (V): N 119.356 119.356 119.455 -0.099 RESID 76 (V): HA 3.598 3.598 3.687 -0.089 RESID 76 (V): CA 66.145 66.145 65.938 0.207 RESID 76 (V): CB 31.861 31.861 31.499 0.362 RESID 76 (V): H 8.681 8.681 8.312 0.369 RESID 77 (S): N 113.582 113.582 113.502 0.080 RESID 77 (S): HA 4.280 4.280 4.115 0.165 RESID 77 (S): CA 60.976 60.976 60.839 0.137 RESID 77 (S): CB 63.696 63.696 63.065 0.631 RESID 77 (S): H 7.846 7.846 7.738 0.108 RESID 78 (N): N 118.061 118.061 118.112 -0.051 RESID 78 (N): HA 4.728 4.728 4.577 0.151 RESID 78 (N): CA 54.727 54.727 53.851 0.876 RESID 78 (N): CB 39.142 39.142 38.974 0.168 RESID 78 (N): H 7.801 7.801 7.839 -0.038 N HA C CA CB H RESID 3 (R): 0.503 -0.272 ----- 1.505 -0.615 0.278 RESID 4 (E): -3.012 -0.078 ----- 0.497 0.290 0.610 RESID 5 (E): 1.267 0.012 ----- -0.382 0.843 -0.782 RESID 6 (V): 1.636 0.215 ----- 1.194 0.294 0.092 RESID 7 (L): 0.121 0.089 ----- 0.675 -0.836 0.710 RESID 8 (Q): -1.966 0.205 ----- -0.010 0.134 -0.589 RESID 9 (K): -0.967 0.200 ----- 0.155 1.543 -0.351 RESID 10 (V): 2.087 -0.019 ----- 0.719 0.393 0.884 RESID 11 (A): 1.240 -0.049 ----- 0.941 -0.448 1.250 RESID 12 (K): -2.268 -0.068 ----- -0.102 -0.765 -0.553 RESID 13 (I): 1.412 0.174 ----- 0.130 0.827 -0.703 RESID 14 (I): 1.614 0.058 ----- -1.564 -1.880 0.822 RESID 15 (S): 1.638 0.245 ----- 0.758 0.684 0.087 RESID 16 (N): 0.420 0.070 ----- -0.701 0.909 -0.568 RESID 17 (H): -2.831 0.024 ----- -1.513 0.979 -0.348 RESID 18 (F): 0.019 0.327 ----- -1.018 1.546 0.407 RESID 19 (D): 1.274 -0.027 ----- 0.271 -1.860 -0.007 RESID 20 (I): 1.680 0.190 ----- -1.167 1.282 0.201 RESID 21 (E): 0.247 -0.054 ----- 0.250 0.049 -0.428 RESID 22 (A): -2.976 -0.225 ----- 1.278 -0.984 0.731 RESID 23 (D): -2.957 -0.186 ----- 0.257 -1.177 0.103 RESID 24 (Q): -1.487 0.078 ----- -0.960 0.060 0.271 RESID 25 (V): 3.670 -0.213 ----- 1.743 1.083 -0.503 RESID 26 (T): -2.740 0.168 ----- -0.357 0.109 -0.742 RESID 27 (D): -5.567 -0.448 ----- 0.507 1.256 -0.059 RESID 28 (Q): -3.296 -0.195 ----- 1.219 -0.516 0.352 RESID 29 (L): 0.343 -0.488 ----- 3.022 -0.374 -0.358 RESID 30 (N): 6.835 0.443 ----- -0.556 1.211 1.388 RESID 31 (I): -0.526 -0.398 ----- 0.381 0.174 -0.540 RESID 32 (K): -1.292 0.364 ----- -0.700 0.492 -0.067 RESID 33 (D): 0.090 -0.028 ----- -0.232 -0.143 0.599 RESID 34 (D): -3.736 0.424 ----- 0.303 0.648 0.286 RESID 35 (L): -3.237 0.203 ----- -1.243 -1.319 -1.283 RESID 36 (N): 0.303 0.084 ----- 0.080 0.086 -0.184 RESID 37 (A): -1.008 0.041 ----- 0.311 2.014 0.431 RESID 38 (D): 0.185 0.201 ----- -1.548 0.176 -0.270 RESID 39 (S): -2.670 -0.079 ----- 2.384 ----- 0.457 RESID 40 (I): 1.156 0.026 ----- 0.521 0.985 -0.487 RESID 41 (S): 3.010 0.407 ----- 0.530 0.797 -0.083 RESID 42 (V): -0.825 -0.185 ----- 1.083 0.249 0.268 RESID 43 (M): 2.220 0.050 ----- 0.460 -0.466 -0.340 RESID 44 (E): 0.096 -0.138 ----- 0.735 -0.161 0.688 RESID 45 (F): 2.091 -0.335 ----- -0.349 0.360 -0.193 RESID 46 (V): 1.894 -0.888 ----- 3.068 -0.059 -0.118 RESID 47 (L): -2.649 0.155 ----- 0.307 -0.512 0.244 RESID 48 (E): 0.207 0.151 ----- 0.835 -0.435 -0.561 RESID 49 (L): 0.039 0.696 ----- 1.205 0.403 0.451 RESID 50 (E): -0.883 -0.078 ----- 0.635 0.850 0.370 RESID 51 (D): -1.584 -0.045 ----- 0.231 0.466 0.177 RESID 52 (E): -0.880 0.022 ----- 0.463 0.614 0.559 RESID 53 (F): -3.933 0.268 ----- 1.198 0.218 0.579 RESID 54 (G): 3.939 ----- ----- 2.104 ----- -0.176 RESID 55 (T): -1.126 0.069 ----- -0.662 -0.427 -0.342 RESID 56 (E): -1.046 -0.195 ----- 0.838 0.308 -0.408 RESID 57 (I): -0.003 -0.316 ----- 0.328 0.037 1.012 RESID 58 (S): 2.697 0.083 ----- -1.226 0.762 0.456 RESID 59 (D): 2.412 -0.259 ----- 2.206 -1.379 0.085 RESID 60 (E): -0.865 -0.081 ----- 0.405 0.069 0.007 RESID 61 (D): -0.214 0.080 ----- 0.544 1.369 -0.853 RESID 62 (A): 1.354 -0.275 ----- 0.656 0.020 0.943 RESID 63 (E): -1.965 -0.248 ----- 0.963 -0.518 -0.422 RESID 64 (K): -2.586 -0.021 ----- 0.307 1.481 -0.566 RESID 65 (I): 7.917 -0.601 ----- 0.880 -1.810 0.093 RESID 66 (E): 0.634 -0.086 ----- 0.482 1.808 -0.466 RESID 67 (T): -3.009 1.029 ----- -1.918 1.736 -0.141 RESID 68 (V): -0.191 -0.237 ----- -0.099 -0.185 -0.558 RESID 69 (G): 1.296 ----- ----- 1.133 ----- 1.621 RESID 70 (A): -2.012 0.211 ----- 0.628 0.780 -0.782 RESID 71 (A): 0.882 -0.323 ----- 1.785 -1.137 -0.006 RESID 72 (V): -1.969 -0.301 ----- 0.977 0.714 0.863 RESID 73 (D): -0.493 -0.045 ----- 0.397 -0.994 0.210 RESID 74 (Y): 1.598 -0.395 ----- 1.062 -1.349 0.367 RESID 75 (I): 1.779 -0.181 ----- -0.488 -0.168 -0.563 RESID 76 (V): -0.099 -0.089 ----- 0.207 0.362 0.369 RESID 77 (S): 0.080 0.165 ----- 0.137 0.631 0.108 RESID 78 (N): -0.051 0.151 ----- 0.876 0.168 -0.038 DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 77 Average Difference: 0.105 +/- 2.286 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 79 Average Difference: 0.001 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 77 Average Difference: -0.390 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 74 Average Difference: -0.181 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 77 Average Difference: -0.066 +/- 0.576 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 116.705 -1.704 RESID 2 (T): HA 4.526 4.526 4.568 -0.042 RESID 2 (T): CA 60.675 60.675 60.826 -0.151 RESID 2 (T): CB 72.146 72.146 71.789 0.357 RESID 2 (T): H 9.030 9.030 8.085 0.945 RESID 3 (R): N 121.859 121.859 121.039 0.820 RESID 3 (R): HA 3.637 3.637 3.939 -0.302 RESID 3 (R): CA 60.732 60.732 59.353 1.379 RESID 3 (R): CB 29.347 29.347 29.950 -0.603 RESID 3 (R): H 9.059 9.059 8.805 0.254 RESID 4 (E): N 117.138 117.138 120.443 -3.305 RESID 4 (E): HA 3.974 3.974 4.028 -0.054 RESID 4 (E): CA 60.239 60.239 59.620 0.619 RESID 4 (E): CB 29.380 29.380 28.881 0.499 RESID 4 (E): H 8.711 8.711 8.168 0.543 RESID 5 (E): N 120.237 120.237 119.321 0.916 RESID 5 (E): HA 4.056 4.056 4.015 0.041 RESID 5 (E): CA 59.592 59.592 59.809 -0.217 RESID 5 (E): CB 30.197 30.197 29.382 0.815 RESID 5 (E): H 7.701 7.701 8.397 -0.696 RESID 6 (V): N 121.083 121.083 119.326 1.757 RESID 6 (V): HA 3.734 3.734 3.610 0.124 RESID 6 (V): CA 67.696 67.696 65.538 2.158 RESID 6 (V): CB 31.300 31.300 30.675 0.624 RESID 6 (V): H 8.121 8.121 7.986 0.135 RESID 7 (L): N 121.074 121.074 120.947 0.127 RESID 7 (L): HA 3.940 3.940 3.824 0.116 RESID 7 (L): CA 58.970 58.970 58.273 0.697 RESID 7 (L): CB 41.053 41.053 41.763 -0.710 RESID 7 (L): H 8.868 8.868 8.280 0.588 RESID 8 (Q): N 116.719 116.719 118.583 -1.864 RESID 8 (Q): HA 4.045 4.045 3.868 0.177 RESID 8 (Q): CA 59.336 59.336 59.544 -0.208 RESID 8 (Q): CB 28.779 28.779 28.546 0.233 RESID 8 (Q): H 7.951 7.951 8.683 -0.732 RESID 9 (K): N 119.603 119.603 120.513 -0.910 RESID 9 (K): HA 4.178 4.178 4.050 0.128 RESID 9 (K): CA 59.793 59.793 59.461 0.332 RESID 9 (K): CB 33.575 33.575 32.125 1.450 RESID 9 (K): H 7.762 7.762 8.100 -0.338 RESID 10 (V): N 121.142 121.142 119.132 2.010 RESID 10 (V): HA 3.716 3.716 3.639 0.077 RESID 10 (V): CA 67.706 67.706 66.924 0.782 RESID 10 (V): CB 31.544 31.544 31.748 -0.204 RESID 10 (V): H 9.283 9.283 8.331 0.952 RESID 11 (A): N 122.653 122.653 120.818 1.835 RESID 11 (A): HA 3.979 3.979 4.039 -0.060 RESID 11 (A): CA 56.217 56.217 55.253 0.964 RESID 11 (A): CB 17.867 17.867 18.174 -0.307 RESID 11 (A): H 9.354 9.354 8.074 1.280 RESID 12 (K): N 117.599 117.599 120.048 -2.449 RESID 12 (K): HA 4.037 4.037 4.143 -0.106 RESID 12 (K): CA 59.282 59.282 59.210 0.072 RESID 12 (K): CB 32.022 32.022 32.796 -0.774 RESID 12 (K): H 7.459 7.459 8.024 -0.565 RESID 13 (I): N 121.205 121.205 119.497 1.708 RESID 13 (I): HA 3.929 3.929 3.767 0.162 RESID 13 (I): CA 66.132 66.132 65.415 0.717 RESID 13 (I): CB 38.785 38.785 37.818 0.967 RESID 13 (I): H 7.908 7.908 8.517 -0.609 RESID 14 (I): N 121.498 121.498 120.031 1.467 RESID 14 (I): HA 3.885 3.885 3.811 0.074 RESID 14 (I): CA 64.169 64.169 65.899 -1.730 RESID 14 (I): CB 36.055 36.055 37.958 -1.903 RESID 14 (I): H 9.178 9.178 8.399 0.779 RESID 15 (S): N 115.799 115.799 114.737 1.062 RESID 15 (S): HA 4.658 4.658 4.311 0.347 RESID 15 (S): CA 61.294 61.294 61.249 0.045 RESID 15 (S): CB 63.906 63.906 62.849 1.057 RESID 15 (S): H 8.297 8.297 8.145 0.152 RESID 16 (N): N 118.370 118.370 117.899 0.471 RESID 16 (N): HA 4.805 4.805 4.731 0.074 RESID 16 (N): CA 54.562 54.562 55.281 -0.719 RESID 16 (N): CB 39.930 39.930 39.400 0.530 RESID 16 (N): H 7.401 7.401 8.020 -0.619 RESID 17 (H): N 115.522 115.522 118.770 -3.248 RESID 17 (H): HA 4.354 4.354 4.366 -0.012 RESID 17 (H): CA 57.164 57.164 58.821 -1.657 RESID 17 (H): CB 31.465 31.465 30.593 0.872 RESID 17 (H): H 7.849 7.849 8.190 -0.341 RESID 18 (F): N 117.284 117.284 117.382 -0.098 RESID 18 (F): HA 4.960 4.960 4.628 0.332 RESID 18 (F): CA 56.635 56.635 57.707 -1.072 RESID 18 (F): CB 41.815 41.815 40.157 1.658 RESID 18 (F): H 8.434 8.434 8.126 0.308 RESID 19 (D): N 120.589 120.589 119.374 1.215 RESID 19 (D): HA 4.732 4.732 4.731 0.001 RESID 19 (D): CA 54.196 54.196 53.584 0.612 RESID 19 (D): CB 38.993 38.993 40.530 -1.537 RESID 19 (D): H 8.615 8.615 8.640 -0.025 RESID 20 (I): N 121.099 121.099 119.492 1.607 RESID 20 (I): HA 4.411 4.411 4.159 0.252 RESID 20 (I): CA 60.044 60.044 60.972 -0.928 RESID 20 (I): CB 40.521 40.521 39.152 1.369 RESID 20 (I): H 7.937 7.937 7.785 0.152 RESID 21 (E): N 125.091 125.091 124.051 1.040 RESID 21 (E): HA 4.388 4.388 4.406 -0.018 RESID 21 (E): CA 56.847 56.847 55.950 0.897 RESID 21 (E): CB 30.645 30.645 30.040 0.605 RESID 21 (E): H 8.191 8.191 8.505 -0.314 RESID 22 (A): N 125.431 125.431 129.636 -4.205 RESID 22 (A): HA 3.891 3.891 4.217 -0.326 RESID 22 (A): CA 56.073 56.073 54.575 1.498 RESID 22 (A): CB 18.004 18.004 18.928 -0.924 RESID 22 (A): H 9.011 9.011 8.503 0.508 RESID 23 (D): N 113.394 113.394 117.047 -3.653 RESID 23 (D): HA 4.388 4.388 4.641 -0.253 RESID 23 (D): CA 55.718 55.718 55.436 0.282 RESID 23 (D): CB 40.072 40.072 41.279 -1.208 RESID 23 (D): H 8.452 8.452 7.731 0.721 RESID 24 (Q): N 116.571 116.571 118.641 -2.070 RESID 24 (Q): HA 4.319 4.319 4.302 0.017 RESID 24 (Q): CA 55.293 55.293 56.148 -0.855 RESID 24 (Q): CB 29.495 29.495 29.499 -0.004 RESID 24 (Q): H 7.805 7.805 7.407 0.398 RESID 25 (V): N 121.068 121.068 116.227 4.841 RESID 25 (V): HA 3.603 3.603 3.809 -0.206 RESID 25 (V): CA 64.923 64.923 62.820 2.103 RESID 25 (V): CB 31.708 31.708 30.533 1.175 RESID 25 (V): H 7.416 7.416 7.908 -0.492 RESID 26 (T): N 116.219 116.219 119.509 -3.290 RESID 26 (T): HA 4.740 4.740 4.492 0.248 RESID 26 (T): CA 58.834 58.834 59.623 -0.789 RESID 26 (T): CB 72.672 72.672 72.515 0.157 RESID 26 (T): H 6.819 6.819 7.547 -0.728 RESID 27 (D): N 117.482 117.482 123.290 -5.808 RESID 27 (D): HA 4.018 4.018 4.510 -0.492 RESID 27 (D): CA 56.643 56.643 56.273 0.370 RESID 27 (D): CB 41.696 41.696 40.859 0.836 RESID 27 (D): H 8.717 8.717 8.803 -0.086 RESID 28 (Q): N 114.554 114.554 116.936 -2.382 RESID 28 (Q): HA 4.164 4.164 4.349 -0.185 RESID 28 (Q): CA 56.556 56.556 55.345 1.211 RESID 28 (Q): CB 28.919 28.919 29.373 -0.454 RESID 28 (Q): H 7.781 7.781 7.457 0.324 RESID 29 (L): N 121.505 121.505 121.095 0.410 RESID 29 (L): HA 3.992 3.992 4.468 -0.476 RESID 29 (L): CA 56.911 56.911 53.801 3.110 RESID 29 (L): CB 42.095 42.095 42.531 -0.436 RESID 29 (L): H 7.133 7.133 7.521 -0.388 RESID 30 (N): N 127.369 127.369 120.629 6.740 RESID 30 (N): HA 4.972 4.972 4.523 0.449 RESID 30 (N): CA 52.906 52.906 53.561 -0.655 RESID 30 (N): CB 40.703 40.703 39.489 1.214 RESID 30 (N): H 9.634 9.634 8.235 1.399 RESID 31 (I): N 125.769 125.769 126.585 -0.816 RESID 31 (I): HA 3.123 3.123 3.490 -0.367 RESID 31 (I): CA 65.078 65.078 64.680 0.398 RESID 31 (I): CB 37.818 37.818 37.573 0.245 RESID 31 (I): H 8.245 8.245 8.666 -0.421 RESID 32 (K): N 117.526 117.526 119.060 -1.534 RESID 32 (K): HA 4.083 4.083 3.736 0.347 RESID 32 (K): CA 59.430 59.430 60.034 -0.604 RESID 32 (K): CB 32.632 32.632 32.096 0.536 RESID 32 (K): H 8.087 8.087 7.581 0.506 RESID 33 (D): N 117.165 117.165 117.569 -0.404 RESID 33 (D): HA 4.485 4.485 4.537 -0.052 RESID 33 (D): CA 56.442 56.442 57.079 -0.637 RESID 33 (D): CB 41.081 41.081 41.163 -0.082 RESID 33 (D): H 8.411 8.411 7.841 0.570 RESID 34 (D): N 115.976 115.976 119.583 -3.607 RESID 34 (D): HA 4.779 4.779 4.369 0.410 RESID 34 (D): CA 56.825 56.825 56.654 0.171 RESID 34 (D): CB 41.631 41.631 41.008 0.623 RESID 34 (D): H 8.419 8.419 8.089 0.330 RESID 35 (L): N 114.532 114.532 117.818 -3.286 RESID 35 (L): HA 4.455 4.455 4.255 0.200 RESID 35 (L): CA 53.991 53.991 55.233 -1.242 RESID 35 (L): CB 40.522 40.522 41.877 -1.355 RESID 35 (L): H 6.650 6.650 7.941 -1.291 RESID 36 (N): N 114.878 114.878 114.905 -0.027 RESID 36 (N): HA 4.533 4.533 4.455 0.078 RESID 36 (N): CA 54.018 54.018 53.834 0.184 RESID 36 (N): CB 37.197 37.197 37.006 0.191 RESID 36 (N): H 7.237 7.237 7.427 -0.190 RESID 37 (A): N 119.952 119.952 120.847 -0.895 RESID 37 (A): HA 4.389 4.389 4.241 0.148 RESID 37 (A): CA 53.633 53.633 53.483 0.150 RESID 37 (A): CB 21.874 21.874 19.788 2.086 RESID 37 (A): H 7.625 7.625 7.457 0.168 RESID 38 (D): N 121.225 121.225 122.629 -1.404 RESID 38 (D): HA 4.784 4.784 4.615 0.169 RESID 38 (D): CA 52.822 52.822 54.222 -1.400 RESID 38 (D): CB 41.926 41.926 41.628 0.298 RESID 38 (D): H 8.186 8.186 8.705 -0.519 RESID 39 (S): N 113.722 113.722 115.177 -1.455 RESID 39 (S): HA 4.138 4.138 4.325 -0.187 RESID 39 (S): CA 63.220 63.220 61.070 2.150 RESID 39 (S): H 8.919 8.919 8.454 0.465 RESID 40 (I): N 123.493 123.493 123.226 0.267 RESID 40 (I): HA 3.904 3.904 3.864 0.040 RESID 40 (I): CA 64.350 64.350 63.826 0.524 RESID 40 (I): CB 37.141 37.141 36.389 0.752 RESID 40 (I): H 7.844 7.844 8.270 -0.426 RESID 41 (S): N 117.881 117.881 116.033 1.848 RESID 41 (S): HA 4.398 4.398 4.133 0.265 RESID 41 (S): CA 62.204 62.204 61.108 1.096 RESID 41 (S): CB 63.445 63.445 62.901 0.544 RESID 41 (S): H 8.381 8.381 8.373 0.008 RESID 42 (V): N 121.117 121.117 121.744 -0.627 RESID 42 (V): HA 3.737 3.737 3.985 -0.248 RESID 42 (V): CA 67.910 67.910 66.363 1.547 RESID 42 (V): CB 31.642 31.642 31.311 0.331 RESID 42 (V): H 8.336 8.336 8.067 0.269 RESID 43 (M): N 119.377 119.377 117.649 1.728 RESID 43 (M): HA 4.187 4.187 4.172 0.015 RESID 43 (M): CA 58.827 58.827 57.864 0.963 RESID 43 (M): CB 31.892 31.892 32.178 -0.286 RESID 43 (M): H 7.739 7.739 8.020 -0.281 RESID 44 (E): N 118.457 118.457 118.672 -0.215 RESID 44 (E): HA 3.946 3.946 4.062 -0.116 RESID 44 (E): CA 59.754 59.754 58.794 0.961 RESID 44 (E): CB 29.654 29.654 29.727 -0.073 RESID 44 (E): H 8.448 8.448 7.648 0.800 RESID 45 (F): N 121.629 121.629 119.668 1.961 RESID 45 (F): HA 3.920 3.920 4.374 -0.454 RESID 45 (F): CA 61.060 61.060 61.523 -0.463 RESID 45 (F): CB 38.863 38.863 38.553 0.310 RESID 45 (F): H 8.044 8.044 8.017 0.027 RESID 46 (V): N 120.564 120.564 118.296 2.268 RESID 46 (V): HA 2.997 2.997 3.762 -0.765 RESID 46 (V): CA 67.527 67.527 65.248 2.280 RESID 46 (V): CB 31.529 31.529 31.796 -0.267 RESID 46 (V): H 8.351 8.351 8.579 -0.228 RESID 47 (L): N 118.809 118.809 121.392 -2.583 RESID 47 (L): HA 4.196 4.196 4.070 0.126 RESID 47 (L): CA 58.312 58.312 58.160 0.152 RESID 47 (L): CB 41.665 41.665 42.242 -0.577 RESID 47 (L): H 8.093 8.093 7.663 0.430 RESID 48 (E): N 119.870 119.870 119.474 0.396 RESID 48 (E): HA 4.231 4.231 3.896 0.335 RESID 48 (E): CA 59.855 59.855 59.287 0.568 RESID 48 (E): CB 28.790 28.790 29.125 -0.335 RESID 48 (E): H 7.700 7.700 8.120 -0.420 RESID 49 (L): N 120.332 120.332 120.270 0.062 RESID 49 (L): HA 3.991 3.991 3.335 0.656 RESID 49 (L): CA 58.728 58.728 57.705 1.023 RESID 49 (L): CB 42.362 42.362 42.076 0.286 RESID 49 (L): H 8.131 8.131 8.024 0.107 RESID 50 (E): N 117.635 117.635 117.557 0.078 RESID 50 (E): HA 3.965 3.965 4.030 -0.065 RESID 50 (E): CA 59.885 59.885 59.197 0.688 RESID 50 (E): CB 29.781 29.781 28.762 1.018 RESID 50 (E): H 8.326 8.326 7.928 0.398 RESID 51 (D): N 118.717 118.717 120.451 -1.734 RESID 51 (D): HA 4.408 4.408 4.480 -0.072 RESID 51 (D): CA 56.975 56.975 56.240 0.735 RESID 51 (D): CB 41.617 41.617 40.944 0.673 RESID 51 (D): H 7.958 7.958 7.982 -0.024 RESID 52 (E): N 118.793 118.793 119.806 -1.013 RESID 52 (E): HA 3.987 3.987 3.919 0.068 RESID 52 (E): CA 59.346 59.346 58.860 0.486 RESID 52 (E): CB 29.832 29.832 29.608 0.224 RESID 52 (E): H 8.619 8.619 8.123 0.496 RESID 53 (F): N 112.017 112.017 116.612 -4.595 RESID 53 (F): HA 4.620 4.620 4.364 0.256 RESID 53 (F): CA 59.090 59.090 58.032 1.058 RESID 53 (F): CB 39.471 39.471 39.178 0.293 RESID 53 (F): H 8.040 8.040 7.546 0.494 RESID 54 (G): N 111.599 111.599 108.434 3.165 RESID 54 (G): CA 47.380 47.380 45.515 1.865 RESID 54 (G): H 7.902 7.902 8.227 -0.325 RESID 55 (T): N 113.034 113.034 114.066 -1.032 RESID 55 (T): HA 4.631 4.631 4.613 0.018 RESID 55 (T): CA 59.672 59.672 60.454 -0.782 RESID 55 (T): CB 70.866 70.866 71.857 -0.991 RESID 55 (T): H 7.652 7.652 7.874 -0.222 RESID 56 (E): N 124.034 124.034 124.867 -0.833 RESID 56 (E): HA 4.368 4.368 4.552 -0.184 RESID 56 (E): CA 56.035 56.035 55.344 0.691 RESID 56 (E): CB 31.008 31.008 30.664 0.344 RESID 56 (E): H 8.237 8.237 8.578 -0.341 RESID 57 (I): N 128.249 128.249 128.080 0.169 RESID 57 (I): HA 4.214 4.214 4.590 -0.376 RESID 57 (I): CA 60.964 60.964 60.541 0.423 RESID 57 (I): CB 38.672 38.672 38.937 -0.265 RESID 57 (I): H 9.623 9.623 8.679 0.944 RESID 58 (S): N 126.591 126.591 123.344 3.247 RESID 58 (S): HA 4.432 4.432 4.341 0.091 RESID 58 (S): CA 58.130 58.130 58.872 -0.742 RESID 58 (S): CB 64.660 64.660 63.948 0.712 RESID 58 (S): H 9.295 9.295 8.366 0.929 RESID 59 (D): N 122.348 122.348 120.242 2.106 RESID 59 (D): HA 4.246 4.246 4.530 -0.284 RESID 59 (D): CA 58.093 58.093 56.207 1.886 RESID 59 (D): CB 39.810 39.810 41.143 -1.333 RESID 59 (D): H 8.899 8.899 8.834 0.065 RESID 60 (E): N 118.382 118.382 118.996 -0.614 RESID 60 (E): HA 4.020 4.020 4.114 -0.094 RESID 60 (E): CA 59.385 59.385 58.736 0.649 RESID 60 (E): CB 29.555 29.555 28.877 0.678 RESID 60 (E): H 8.554 8.554 8.488 0.066 RESID 61 (D): N 119.970 119.970 120.888 -0.918 RESID 61 (D): HA 4.419 4.419 4.319 0.100 RESID 61 (D): CA 56.888 56.888 56.757 0.131 RESID 61 (D): CB 41.119 41.119 40.169 0.950 RESID 61 (D): H 7.746 7.746 8.571 -0.825 RESID 62 (A): N 122.725 122.725 119.741 2.984 RESID 62 (A): HA 3.653 3.653 3.965 -0.312 RESID 62 (A): CA 55.165 55.165 54.096 1.069 RESID 62 (A): CB 18.429 18.429 18.602 -0.173 RESID 62 (A): H 8.465 8.465 7.488 0.977 RESID 63 (E): N 114.767 114.767 114.941 -0.174 RESID 63 (E): HA 3.989 3.989 4.366 -0.377 RESID 63 (E): CA 58.852 58.852 57.596 1.256 RESID 63 (E): CB 29.829 29.829 30.239 -0.410 RESID 63 (E): H 7.447 7.447 7.939 -0.492 RESID 64 (K): N 115.365 115.365 117.827 -2.462 RESID 64 (K): HA 4.303 4.303 4.258 0.045 RESID 64 (K): CA 56.480 56.480 57.366 -0.886 RESID 64 (K): CB 32.944 32.944 33.755 -0.811 RESID 64 (K): H 7.212 7.212 7.775 -0.563 RESID 65 (I): N 119.443 119.443 116.672 2.771 RESID 65 (I): HA 3.941 3.941 4.059 -0.118 RESID 65 (I): CA 61.376 61.376 61.894 -0.518 RESID 65 (I): CB 36.920 36.920 35.424 1.496 RESID 65 (I): H 7.278 7.278 8.215 -0.937 RESID 66 (E): N 121.135 121.135 120.333 0.802 RESID 66 (E): HA 4.362 4.362 4.547 -0.185 RESID 66 (E): CA 57.157 57.157 55.540 1.617 RESID 66 (E): CB 31.560 31.560 30.823 0.737 RESID 66 (E): H 7.991 7.991 8.483 -0.492 RESID 67 (T): N 106.492 106.492 109.052 -2.560 RESID 67 (T): HA 5.437 5.437 4.640 0.797 RESID 67 (T): CA 58.353 58.353 59.057 -0.704 RESID 67 (T): CB 72.869 72.869 71.862 1.007 RESID 67 (T): H 7.221 7.221 7.312 -0.091 RESID 68 (V): N 121.769 121.769 122.012 -0.243 RESID 68 (V): HA 3.394 3.394 3.638 -0.244 RESID 68 (V): CA 67.329 67.329 67.465 -0.136 RESID 68 (V): CB 31.346 31.346 31.464 -0.118 RESID 68 (V): H 8.426 8.426 8.986 -0.560 RESID 69 (G): N 107.148 107.148 105.706 1.442 RESID 69 (G): CA 47.471 47.471 46.383 1.088 RESID 69 (G): H 9.303 9.303 7.683 1.620 RESID 70 (A): N 122.039 122.039 123.475 -1.436 RESID 70 (A): HA 4.298 4.298 4.029 0.269 RESID 70 (A): CA 55.008 55.008 54.324 0.684 RESID 70 (A): CB 19.073 19.073 18.366 0.707 RESID 70 (A): H 7.755 7.755 8.472 -0.717 RESID 71 (A): N 122.840 122.840 121.270 1.570 RESID 71 (A): HA 3.983 3.983 4.231 -0.248 RESID 71 (A): CA 56.013 56.013 54.252 1.761 RESID 71 (A): CB 17.879 17.879 19.208 -1.329 RESID 71 (A): H 7.917 7.917 7.803 0.114 RESID 72 (V): N 117.746 117.746 119.748 -2.002 RESID 72 (V): HA 3.301 3.301 3.573 -0.272 RESID 72 (V): CA 66.486 66.486 65.482 1.004 RESID 72 (V): CB 31.930 31.930 31.204 0.726 RESID 72 (V): H 8.392 8.392 7.512 0.880 RESID 73 (D): N 118.392 118.392 118.898 -0.506 RESID 73 (D): HA 4.314 4.314 4.338 -0.024 RESID 73 (D): CA 57.597 57.597 57.241 0.356 RESID 73 (D): CB 40.059 40.059 41.034 -0.975 RESID 73 (D): H 8.645 8.645 8.416 0.229 RESID 74 (Y): N 121.820 121.820 120.314 1.506 RESID 74 (Y): HA 3.899 3.899 4.402 -0.503 RESID 74 (Y): CA 62.369 62.369 61.288 1.081 RESID 74 (Y): CB 38.290 38.290 39.589 -1.299 RESID 74 (Y): H 8.072 8.072 7.686 0.386 RESID 75 (I): N 120.879 120.879 119.795 1.084 RESID 75 (I): HA 3.418 3.418 3.613 -0.195 RESID 75 (I): CA 63.464 63.464 63.830 -0.366 RESID 75 (I): CB 36.323 36.323 36.385 -0.062 RESID 75 (I): H 8.067 8.067 8.573 -0.506 RESID 76 (V): N 119.356 119.356 120.299 -0.943 RESID 76 (V): HA 3.598 3.598 3.583 0.015 RESID 76 (V): CA 66.145 66.145 66.355 -0.210 RESID 76 (V): CB 31.861 31.861 31.695 0.166 RESID 76 (V): H 8.681 8.681 8.347 0.334 RESID 77 (S): N 113.582 113.582 114.803 -1.221 RESID 77 (S): HA 4.280 4.280 4.154 0.126 RESID 77 (S): CA 60.976 60.976 60.872 0.104 RESID 77 (S): CB 63.696 63.696 63.183 0.513 RESID 77 (S): H 7.846 7.846 7.879 -0.033 RESID 78 (N): N 118.061 118.061 118.366 -0.305 RESID 78 (N): HA 4.728 4.728 4.582 0.146 RESID 78 (N): CA 54.727 54.727 54.339 0.388 RESID 78 (N): CB 39.142 39.142 39.244 -0.102 RESID 78 (N): H 7.801 7.801 7.950 -0.149 N HA C CA CB H RESID 3 (R): 0.820 -0.302 ----- 1.379 -0.603 0.254 RESID 4 (E): -3.305 -0.054 ----- 0.619 0.499 0.543 RESID 5 (E): 0.916 0.041 ----- -0.217 0.815 -0.696 RESID 6 (V): 1.757 0.124 ----- 2.158 0.624 0.135 RESID 7 (L): 0.127 0.116 ----- 0.697 -0.710 0.588 RESID 8 (Q): -1.864 0.177 ----- -0.208 0.233 -0.732 RESID 9 (K): -0.910 0.128 ----- 0.332 1.450 -0.338 RESID 10 (V): 2.010 0.077 ----- 0.782 -0.204 0.952 RESID 11 (A): 1.835 -0.060 ----- 0.964 -0.307 1.280 RESID 12 (K): -2.449 -0.106 ----- 0.072 -0.774 -0.565 RESID 13 (I): 1.708 0.162 ----- 0.717 0.967 -0.609 RESID 14 (I): 1.467 0.074 ----- -1.730 -1.903 0.779 RESID 15 (S): 1.062 0.347 ----- 0.045 1.057 0.152 RESID 16 (N): 0.471 0.074 ----- -0.719 0.530 -0.619 RESID 17 (H): -3.248 -0.012 ----- -1.657 0.872 -0.341 RESID 18 (F): -0.098 0.332 ----- -1.072 1.658 0.308 RESID 19 (D): 1.215 0.001 ----- 0.612 -1.537 -0.025 RESID 20 (I): 1.607 0.252 ----- -0.928 1.369 0.152 RESID 21 (E): 1.040 -0.018 ----- 0.897 0.605 -0.314 RESID 22 (A): -4.205 -0.326 ----- 1.498 -0.924 0.508 RESID 23 (D): -3.653 -0.253 ----- 0.282 -1.208 0.721 RESID 24 (Q): -2.070 0.017 ----- -0.855 -0.004 0.398 RESID 25 (V): 4.841 -0.206 ----- 2.103 1.175 -0.492 RESID 26 (T): -3.290 0.248 ----- -0.789 0.157 -0.728 RESID 27 (D): -5.808 -0.492 ----- 0.370 0.836 -0.086 RESID 28 (Q): -2.382 -0.185 ----- 1.211 -0.454 0.324 RESID 29 (L): 0.410 -0.476 ----- 3.110 -0.436 -0.388 RESID 30 (N): 6.740 0.449 ----- -0.655 1.214 1.399 RESID 31 (I): -0.816 -0.367 ----- 0.398 0.245 -0.421 RESID 32 (K): -1.534 0.347 ----- -0.604 0.536 0.506 RESID 33 (D): -0.404 -0.052 ----- -0.637 -0.082 0.570 RESID 34 (D): -3.607 0.410 ----- 0.171 0.623 0.330 RESID 35 (L): -3.286 0.200 ----- -1.242 -1.355 -1.291 RESID 36 (N): -0.027 0.078 ----- 0.184 0.191 -0.190 RESID 37 (A): -0.895 0.148 ----- 0.150 2.086 0.168 RESID 38 (D): -1.404 0.169 ----- -1.400 0.298 -0.519 RESID 39 (S): -1.455 -0.187 ----- 2.150 ----- 0.465 RESID 40 (I): 0.267 0.040 ----- 0.524 0.752 -0.426 RESID 41 (S): 1.848 0.265 ----- 1.096 0.544 0.008 RESID 42 (V): -0.627 -0.248 ----- 1.547 0.331 0.269 RESID 43 (M): 1.728 0.015 ----- 0.963 -0.286 -0.281 RESID 44 (E): -0.215 -0.116 ----- 0.961 -0.073 0.800 RESID 45 (F): 1.961 -0.454 ----- -0.463 0.310 0.027 RESID 46 (V): 2.268 -0.765 ----- 2.280 -0.267 -0.228 RESID 47 (L): -2.583 0.126 ----- 0.152 -0.577 0.430 RESID 48 (E): 0.396 0.335 ----- 0.568 -0.335 -0.420 RESID 49 (L): 0.062 0.656 ----- 1.023 0.286 0.107 RESID 50 (E): 0.078 -0.065 ----- 0.688 1.018 0.398 RESID 51 (D): -1.734 -0.072 ----- 0.735 0.673 -0.024 RESID 52 (E): -1.013 0.068 ----- 0.486 0.224 0.496 RESID 53 (F): -4.595 0.256 ----- 1.058 0.293 0.494 RESID 54 (G): 3.165 ----- ----- 1.865 ----- -0.325 RESID 55 (T): -1.032 0.018 ----- -0.782 -0.991 -0.222 RESID 56 (E): -0.833 -0.184 ----- 0.691 0.344 -0.341 RESID 57 (I): 0.169 -0.376 ----- 0.423 -0.265 0.944 RESID 58 (S): 3.247 0.091 ----- -0.742 0.712 0.929 RESID 59 (D): 2.106 -0.284 ----- 1.886 -1.333 0.065 RESID 60 (E): -0.614 -0.094 ----- 0.649 0.678 0.066 RESID 61 (D): -0.918 0.100 ----- 0.131 0.950 -0.825 RESID 62 (A): 2.984 -0.312 ----- 1.069 -0.173 0.977 RESID 63 (E): -0.174 -0.377 ----- 1.256 -0.410 -0.492 RESID 64 (K): -2.462 0.045 ----- -0.886 -0.811 -0.563 RESID 65 (I): 2.771 -0.118 ----- -0.518 1.496 -0.937 RESID 66 (E): 0.802 -0.185 ----- 1.617 0.737 -0.492 RESID 67 (T): -2.560 0.797 ----- -0.704 1.007 -0.091 RESID 68 (V): -0.243 -0.244 ----- -0.136 -0.118 -0.560 RESID 69 (G): 1.442 ----- ----- 1.088 ----- 1.620 RESID 70 (A): -1.436 0.269 ----- 0.684 0.707 -0.717 RESID 71 (A): 1.570 -0.248 ----- 1.761 -1.329 0.114 RESID 72 (V): -2.002 -0.272 ----- 1.004 0.726 0.880 RESID 73 (D): -0.506 -0.024 ----- 0.356 -0.975 0.229 RESID 74 (Y): 1.506 -0.503 ----- 1.081 -1.299 0.386 RESID 75 (I): 1.084 -0.195 ----- -0.366 -0.062 -0.506 RESID 76 (V): -0.943 0.015 ----- -0.210 0.166 0.334 RESID 77 (S): -1.221 0.126 ----- 0.104 0.513 -0.033 RESID 78 (N): -0.305 0.146 ----- 0.388 -0.102 -0.149 DATA CS_STAT_INFO N RMS: 2.184 ppm Count: 77 Average Difference: 0.220 +/- 2.187 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 79 Average Difference: 0.005 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 77 Average Difference: -0.407 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 74 Average Difference: -0.148 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 77 Average Difference: -0.066 +/- 0.588 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.351 -0.350 RESID 2 (T): HA 4.526 4.526 4.414 0.112 RESID 2 (T): CA 60.675 60.675 60.744 -0.069 RESID 2 (T): CB 72.146 72.146 70.320 1.826 RESID 2 (T): H 9.030 9.030 7.981 1.049 RESID 3 (R): N 121.859 121.859 121.643 0.216 RESID 3 (R): HA 3.637 3.637 3.887 -0.250 RESID 3 (R): CA 60.732 60.732 59.189 1.543 RESID 3 (R): CB 29.347 29.347 29.990 -0.643 RESID 3 (R): H 9.059 9.059 8.769 0.290 RESID 4 (E): N 117.138 117.138 120.284 -3.146 RESID 4 (E): HA 3.974 3.974 4.042 -0.068 RESID 4 (E): CA 60.239 60.239 59.724 0.515 RESID 4 (E): CB 29.380 29.380 28.770 0.610 RESID 4 (E): H 8.711 8.711 8.064 0.647 RESID 5 (E): N 120.237 120.237 119.391 0.846 RESID 5 (E): HA 4.056 4.056 4.074 -0.018 RESID 5 (E): CA 59.592 59.592 59.695 -0.103 RESID 5 (E): CB 30.197 30.197 29.253 0.944 RESID 5 (E): H 7.701 7.701 8.503 -0.802 RESID 6 (V): N 121.083 121.083 119.443 1.640 RESID 6 (V): HA 3.734 3.734 3.518 0.216 RESID 6 (V): CA 67.696 67.696 66.409 1.287 RESID 6 (V): CB 31.300 31.300 30.949 0.351 RESID 6 (V): H 8.121 8.121 8.037 0.084 RESID 7 (L): N 121.074 121.074 120.859 0.215 RESID 7 (L): HA 3.940 3.940 3.841 0.099 RESID 7 (L): CA 58.970 58.970 58.224 0.746 RESID 7 (L): CB 41.053 41.053 41.878 -0.825 RESID 7 (L): H 8.868 8.868 8.105 0.763 RESID 8 (Q): N 116.719 116.719 118.762 -2.043 RESID 8 (Q): HA 4.045 4.045 3.837 0.208 RESID 8 (Q): CA 59.336 59.336 59.338 -0.002 RESID 8 (Q): CB 28.779 28.779 28.636 0.143 RESID 8 (Q): H 7.951 7.951 8.588 -0.637 RESID 9 (K): N 119.603 119.603 120.398 -0.795 RESID 9 (K): HA 4.178 4.178 4.035 0.143 RESID 9 (K): CA 59.793 59.793 59.483 0.310 RESID 9 (K): CB 33.575 33.575 32.083 1.492 RESID 9 (K): H 7.762 7.762 8.088 -0.326 RESID 10 (V): N 121.142 121.142 119.168 1.974 RESID 10 (V): HA 3.716 3.716 3.688 0.028 RESID 10 (V): CA 67.706 67.706 67.302 0.404 RESID 10 (V): CB 31.544 31.544 31.612 -0.068 RESID 10 (V): H 9.283 9.283 8.253 1.030 RESID 11 (A): N 122.653 122.653 121.387 1.266 RESID 11 (A): HA 3.979 3.979 3.914 0.065 RESID 11 (A): CA 56.217 56.217 55.433 0.784 RESID 11 (A): CB 17.867 17.867 18.229 -0.362 RESID 11 (A): H 9.354 9.354 8.084 1.270 RESID 12 (K): N 117.599 117.599 120.379 -2.780 RESID 12 (K): HA 4.037 4.037 4.190 -0.153 RESID 12 (K): CA 59.282 59.282 59.133 0.149 RESID 12 (K): CB 32.022 32.022 32.802 -0.780 RESID 12 (K): H 7.459 7.459 8.070 -0.611 RESID 13 (I): N 121.205 121.205 119.797 1.408 RESID 13 (I): HA 3.929 3.929 3.726 0.203 RESID 13 (I): CA 66.132 66.132 65.666 0.466 RESID 13 (I): CB 38.785 38.785 37.986 0.799 RESID 13 (I): H 7.908 7.908 8.613 -0.705 RESID 14 (I): N 121.498 121.498 119.480 2.018 RESID 14 (I): HA 3.885 3.885 3.921 -0.036 RESID 14 (I): CA 64.169 64.169 65.422 -1.253 RESID 14 (I): CB 36.055 36.055 37.781 -1.726 RESID 14 (I): H 9.178 9.178 8.233 0.945 RESID 15 (S): N 115.799 115.799 115.333 0.466 RESID 15 (S): HA 4.658 4.658 4.376 0.282 RESID 15 (S): CA 61.294 61.294 60.837 0.457 RESID 15 (S): CB 63.906 63.906 63.315 0.591 RESID 15 (S): H 8.297 8.297 8.145 0.152 RESID 16 (N): N 118.370 118.370 118.536 -0.166 RESID 16 (N): HA 4.805 4.805 4.719 0.086 RESID 16 (N): CA 54.562 54.562 55.330 -0.768 RESID 16 (N): CB 39.930 39.930 39.343 0.587 RESID 16 (N): H 7.401 7.401 8.121 -0.720 RESID 17 (H): N 115.522 115.522 118.607 -3.085 RESID 17 (H): HA 4.354 4.354 4.384 -0.030 RESID 17 (H): CA 57.164 57.164 58.756 -1.592 RESID 17 (H): CB 31.465 31.465 30.634 0.831 RESID 17 (H): H 7.849 7.849 8.116 -0.267 RESID 18 (F): N 117.284 117.284 117.199 0.085 RESID 18 (F): HA 4.960 4.960 4.671 0.289 RESID 18 (F): CA 56.635 56.635 57.649 -1.014 RESID 18 (F): CB 41.815 41.815 40.528 1.288 RESID 18 (F): H 8.434 8.434 8.131 0.303 RESID 19 (D): N 120.589 120.589 119.122 1.467 RESID 19 (D): HA 4.732 4.732 4.708 0.024 RESID 19 (D): CA 54.196 54.196 54.087 0.109 RESID 19 (D): CB 38.993 38.993 40.639 -1.646 RESID 19 (D): H 8.615 8.615 8.653 -0.038 RESID 20 (I): N 121.099 121.099 120.968 0.131 RESID 20 (I): HA 4.411 4.411 4.203 0.208 RESID 20 (I): CA 60.044 60.044 61.014 -0.970 RESID 20 (I): CB 40.521 40.521 39.505 1.016 RESID 20 (I): H 7.937 7.937 7.718 0.219 RESID 21 (E): N 125.091 125.091 125.050 0.041 RESID 21 (E): HA 4.388 4.388 4.372 0.016 RESID 21 (E): CA 56.847 56.847 56.000 0.847 RESID 21 (E): CB 30.645 30.645 30.794 -0.149 RESID 21 (E): H 8.191 8.191 8.648 -0.457 RESID 22 (A): N 125.431 125.431 130.118 -4.687 RESID 22 (A): HA 3.891 3.891 4.143 -0.252 RESID 22 (A): CA 56.073 56.073 54.643 1.430 RESID 22 (A): CB 18.004 18.004 18.752 -0.748 RESID 22 (A): H 9.011 9.011 8.903 0.108 RESID 23 (D): N 113.394 113.394 115.868 -2.474 RESID 23 (D): HA 4.388 4.388 4.573 -0.185 RESID 23 (D): CA 55.718 55.718 55.440 0.278 RESID 23 (D): CB 40.072 40.072 41.009 -0.937 RESID 23 (D): H 8.452 8.452 8.259 0.193 RESID 24 (Q): N 116.571 116.571 118.216 -1.645 RESID 24 (Q): HA 4.319 4.319 4.271 0.048 RESID 24 (Q): CA 55.293 55.293 56.250 -0.957 RESID 24 (Q): CB 29.495 29.495 29.651 -0.156 RESID 24 (Q): H 7.805 7.805 7.522 0.283 RESID 25 (V): N 121.068 121.068 118.747 2.321 RESID 25 (V): HA 3.603 3.603 3.781 -0.178 RESID 25 (V): CA 64.923 64.923 63.344 1.579 RESID 25 (V): CB 31.708 31.708 30.820 0.888 RESID 25 (V): H 7.416 7.416 7.988 -0.572 RESID 26 (T): N 116.219 116.219 120.179 -3.960 RESID 26 (T): HA 4.740 4.740 4.492 0.248 RESID 26 (T): CA 58.834 58.834 59.388 -0.554 RESID 26 (T): CB 72.672 72.672 71.519 1.153 RESID 26 (T): H 6.819 6.819 7.455 -0.636 RESID 27 (D): N 117.482 117.482 121.983 -4.501 RESID 27 (D): HA 4.018 4.018 4.547 -0.529 RESID 27 (D): CA 56.643 56.643 56.610 0.033 RESID 27 (D): CB 41.696 41.696 40.298 1.398 RESID 27 (D): H 8.717 8.717 8.805 -0.088 RESID 28 (Q): N 114.554 114.554 116.886 -2.332 RESID 28 (Q): HA 4.164 4.164 4.397 -0.233 RESID 28 (Q): CA 56.556 56.556 55.615 0.941 RESID 28 (Q): CB 28.919 28.919 29.163 -0.244 RESID 28 (Q): H 7.781 7.781 7.464 0.317 RESID 29 (L): N 121.505 121.505 121.359 0.146 RESID 29 (L): HA 3.992 3.992 4.439 -0.447 RESID 29 (L): CA 56.911 56.911 54.270 2.640 RESID 29 (L): CB 42.095 42.095 42.670 -0.575 RESID 29 (L): H 7.133 7.133 7.490 -0.357 RESID 30 (N): N 127.369 127.369 120.421 6.948 RESID 30 (N): HA 4.972 4.972 4.520 0.452 RESID 30 (N): CA 52.906 52.906 53.233 -0.327 RESID 30 (N): CB 40.703 40.703 39.012 1.691 RESID 30 (N): H 9.634 9.634 8.295 1.339 RESID 31 (I): N 125.769 125.769 126.756 -0.987 RESID 31 (I): HA 3.123 3.123 3.472 -0.349 RESID 31 (I): CA 65.078 65.078 65.127 -0.049 RESID 31 (I): CB 37.818 37.818 37.785 0.033 RESID 31 (I): H 8.245 8.245 8.665 -0.420 RESID 32 (K): N 117.526 117.526 120.301 -2.775 RESID 32 (K): HA 4.083 4.083 3.753 0.330 RESID 32 (K): CA 59.430 59.430 60.356 -0.926 RESID 32 (K): CB 32.632 32.632 31.930 0.702 RESID 32 (K): H 8.087 8.087 8.125 -0.038 RESID 33 (D): N 117.165 117.165 116.508 0.657 RESID 33 (D): HA 4.485 4.485 4.472 0.013 RESID 33 (D): CA 56.442 56.442 56.132 0.310 RESID 33 (D): CB 41.081 41.081 40.493 0.588 RESID 33 (D): H 8.411 8.411 7.952 0.459 RESID 34 (D): N 115.976 115.976 119.818 -3.842 RESID 34 (D): HA 4.779 4.779 4.372 0.407 RESID 34 (D): CA 56.825 56.825 56.453 0.372 RESID 34 (D): CB 41.631 41.631 41.029 0.602 RESID 34 (D): H 8.419 8.419 8.153 0.266 RESID 35 (L): N 114.532 114.532 117.265 -2.733 RESID 35 (L): HA 4.455 4.455 4.338 0.117 RESID 35 (L): CA 53.991 53.991 55.293 -1.302 RESID 35 (L): CB 40.522 40.522 41.995 -1.473 RESID 35 (L): H 6.650 6.650 7.883 -1.233 RESID 36 (N): N 114.878 114.878 114.961 -0.083 RESID 36 (N): HA 4.533 4.533 4.472 0.061 RESID 36 (N): CA 54.018 54.018 53.646 0.372 RESID 36 (N): CB 37.197 37.197 37.432 -0.235 RESID 36 (N): H 7.237 7.237 7.437 -0.200 RESID 37 (A): N 119.952 119.952 119.638 0.314 RESID 37 (A): HA 4.389 4.389 4.399 -0.010 RESID 37 (A): CA 53.633 53.633 53.254 0.379 RESID 37 (A): CB 21.874 21.874 19.644 2.230 RESID 37 (A): H 7.625 7.625 7.385 0.240 RESID 38 (D): N 121.225 121.225 121.192 0.033 RESID 38 (D): HA 4.784 4.784 4.571 0.213 RESID 38 (D): CA 52.822 52.822 55.091 -2.269 RESID 38 (D): CB 41.926 41.926 42.136 -0.210 RESID 38 (D): H 8.186 8.186 8.434 -0.248 RESID 39 (S): N 113.722 113.722 114.730 -1.008 RESID 39 (S): HA 4.138 4.138 4.326 -0.188 RESID 39 (S): CA 63.220 63.220 60.453 2.767 RESID 39 (S): H 8.919 8.919 8.601 0.318 RESID 40 (I): N 123.493 123.493 123.625 -0.132 RESID 40 (I): HA 3.904 3.904 3.814 0.090 RESID 40 (I): CA 64.350 64.350 63.267 1.083 RESID 40 (I): CB 37.141 37.141 36.574 0.567 RESID 40 (I): H 7.844 7.844 8.505 -0.661 RESID 41 (S): N 117.881 117.881 114.698 3.183 RESID 41 (S): HA 4.398 4.398 3.899 0.499 RESID 41 (S): CA 62.204 62.204 61.390 0.814 RESID 41 (S): CB 63.445 63.445 62.686 0.759 RESID 41 (S): H 8.381 8.381 8.291 0.090 RESID 42 (V): N 121.117 121.117 121.379 -0.262 RESID 42 (V): HA 3.737 3.737 3.945 -0.208 RESID 42 (V): CA 67.910 67.910 66.050 1.860 RESID 42 (V): CB 31.642 31.642 31.426 0.216 RESID 42 (V): H 8.336 8.336 7.905 0.431 RESID 43 (M): N 119.377 119.377 117.146 2.231 RESID 43 (M): HA 4.187 4.187 4.121 0.066 RESID 43 (M): CA 58.827 58.827 58.725 0.102 RESID 43 (M): CB 31.892 31.892 32.414 -0.522 RESID 43 (M): H 7.739 7.739 7.882 -0.143 RESID 44 (E): N 118.457 118.457 118.081 0.376 RESID 44 (E): HA 3.946 3.946 4.102 -0.156 RESID 44 (E): CA 59.754 59.754 59.077 0.677 RESID 44 (E): CB 29.654 29.654 29.884 -0.230 RESID 44 (E): H 8.448 8.448 7.485 0.963 RESID 45 (F): N 121.629 121.629 119.796 1.833 RESID 45 (F): HA 3.920 3.920 4.273 -0.353 RESID 45 (F): CA 61.060 61.060 60.980 0.081 RESID 45 (F): CB 38.863 38.863 38.282 0.581 RESID 45 (F): H 8.044 8.044 8.126 -0.082 RESID 46 (V): N 120.564 120.564 118.169 2.395 RESID 46 (V): HA 2.997 2.997 3.865 -0.868 RESID 46 (V): CA 67.527 67.527 64.746 2.781 RESID 46 (V): CB 31.529 31.529 31.470 0.059 RESID 46 (V): H 8.351 8.351 8.556 -0.205 RESID 47 (L): N 118.809 118.809 121.470 -2.661 RESID 47 (L): HA 4.196 4.196 4.056 0.140 RESID 47 (L): CA 58.312 58.312 58.278 0.034 RESID 47 (L): CB 41.665 41.665 42.191 -0.526 RESID 47 (L): H 8.093 8.093 7.701 0.392 RESID 48 (E): N 119.870 119.870 119.909 -0.039 RESID 48 (E): HA 4.231 4.231 3.886 0.345 RESID 48 (E): CA 59.855 59.855 59.361 0.494 RESID 48 (E): CB 28.790 28.790 29.142 -0.352 RESID 48 (E): H 7.700 7.700 8.204 -0.504 RESID 49 (L): N 120.332 120.332 120.387 -0.055 RESID 49 (L): HA 3.991 3.991 3.224 0.767 RESID 49 (L): CA 58.728 58.728 57.623 1.105 RESID 49 (L): CB 42.362 42.362 41.880 0.482 RESID 49 (L): H 8.131 8.131 8.039 0.092 RESID 50 (E): N 117.635 117.635 118.245 -0.610 RESID 50 (E): HA 3.965 3.965 4.017 -0.052 RESID 50 (E): CA 59.885 59.885 59.218 0.667 RESID 50 (E): CB 29.781 29.781 28.933 0.848 RESID 50 (E): H 8.326 8.326 7.843 0.483 RESID 51 (D): N 118.717 118.717 120.423 -1.706 RESID 51 (D): HA 4.408 4.408 4.459 -0.051 RESID 51 (D): CA 56.975 56.975 56.239 0.736 RESID 51 (D): CB 41.617 41.617 40.932 0.685 RESID 51 (D): H 7.958 7.958 7.984 -0.026 RESID 52 (E): N 118.793 118.793 119.931 -1.138 RESID 52 (E): HA 3.987 3.987 3.951 0.036 RESID 52 (E): CA 59.346 59.346 59.072 0.274 RESID 52 (E): CB 29.832 29.832 29.438 0.395 RESID 52 (E): H 8.619 8.619 8.066 0.553 RESID 53 (F): N 112.017 112.017 115.316 -3.299 RESID 53 (F): HA 4.620 4.620 4.374 0.246 RESID 53 (F): CA 59.090 59.090 57.760 1.330 RESID 53 (F): CB 39.471 39.471 39.140 0.331 RESID 53 (F): H 8.040 8.040 7.413 0.627 RESID 54 (G): N 111.599 111.599 107.044 4.555 RESID 54 (G): CA 47.380 47.380 45.468 1.912 RESID 54 (G): H 7.902 7.902 7.868 0.034 RESID 55 (T): N 113.034 113.034 114.299 -1.265 RESID 55 (T): HA 4.631 4.631 4.617 0.014 RESID 55 (T): CA 59.672 59.672 60.325 -0.653 RESID 55 (T): CB 70.866 70.866 71.619 -0.753 RESID 55 (T): H 7.652 7.652 7.836 -0.184 RESID 56 (E): N 124.034 124.034 124.592 -0.558 RESID 56 (E): HA 4.368 4.368 4.569 -0.201 RESID 56 (E): CA 56.035 56.035 55.481 0.554 RESID 56 (E): CB 31.008 31.008 30.483 0.525 RESID 56 (E): H 8.237 8.237 8.619 -0.382 RESID 57 (I): N 128.249 128.249 127.783 0.466 RESID 57 (I): HA 4.214 4.214 4.540 -0.326 RESID 57 (I): CA 60.964 60.964 60.516 0.448 RESID 57 (I): CB 38.672 38.672 39.026 -0.354 RESID 57 (I): H 9.623 9.623 8.647 0.976 RESID 58 (S): N 126.591 126.591 122.808 3.783 RESID 58 (S): HA 4.432 4.432 4.344 0.088 RESID 58 (S): CA 58.130 58.130 59.185 -1.055 RESID 58 (S): CB 64.660 64.660 64.325 0.336 RESID 58 (S): H 9.295 9.295 8.461 0.834 RESID 59 (D): N 122.348 122.348 120.918 1.430 RESID 59 (D): HA 4.246 4.246 4.456 -0.210 RESID 59 (D): CA 58.093 58.093 56.806 1.287 RESID 59 (D): CB 39.810 39.810 41.137 -1.327 RESID 59 (D): H 8.899 8.899 8.832 0.067 RESID 60 (E): N 118.382 118.382 117.785 0.597 RESID 60 (E): HA 4.020 4.020 4.048 -0.028 RESID 60 (E): CA 59.385 59.385 58.678 0.707 RESID 60 (E): CB 29.555 29.555 29.012 0.543 RESID 60 (E): H 8.554 8.554 8.576 -0.022 RESID 61 (D): N 119.970 119.970 121.848 -1.878 RESID 61 (D): HA 4.419 4.419 4.290 0.129 RESID 61 (D): CA 56.888 56.888 56.558 0.330 RESID 61 (D): CB 41.119 41.119 40.114 1.005 RESID 61 (D): H 7.746 7.746 8.357 -0.611 RESID 62 (A): N 122.725 122.725 118.729 3.996 RESID 62 (A): HA 3.653 3.653 4.008 -0.355 RESID 62 (A): CA 55.165 55.165 54.052 1.113 RESID 62 (A): CB 18.429 18.429 18.693 -0.264 RESID 62 (A): H 8.465 8.465 7.451 1.014 RESID 63 (E): N 114.767 114.767 115.740 -0.973 RESID 63 (E): HA 3.989 3.989 4.282 -0.293 RESID 63 (E): CA 58.852 58.852 58.638 0.214 RESID 63 (E): CB 29.829 29.829 29.956 -0.127 RESID 63 (E): H 7.447 7.447 7.669 -0.222 RESID 64 (K): N 115.365 115.365 118.282 -2.917 RESID 64 (K): HA 4.303 4.303 4.395 -0.092 RESID 64 (K): CA 56.480 56.480 56.227 0.253 RESID 64 (K): CB 32.944 32.944 33.340 -0.396 RESID 64 (K): H 7.212 7.212 7.967 -0.755 RESID 65 (I): N 119.443 119.443 117.867 1.576 RESID 65 (I): HA 3.941 3.941 3.964 -0.023 RESID 65 (I): CA 61.376 61.376 62.205 -0.829 RESID 65 (I): CB 36.920 36.920 35.595 1.325 RESID 65 (I): H 7.278 7.278 8.220 -0.942 RESID 66 (E): N 121.135 121.135 121.754 -0.619 RESID 66 (E): HA 4.362 4.362 4.567 -0.205 RESID 66 (E): CA 57.157 57.157 55.916 1.241 RESID 66 (E): CB 31.560 31.560 31.831 -0.271 RESID 66 (E): H 7.991 7.991 8.553 -0.562 RESID 67 (T): N 106.492 106.492 112.002 -5.510 RESID 67 (T): HA 5.437 5.437 4.432 1.005 RESID 67 (T): CA 58.353 58.353 60.697 -2.344 RESID 67 (T): CB 72.869 72.869 71.307 1.562 RESID 67 (T): H 7.221 7.221 7.362 -0.141 RESID 68 (V): N 121.769 121.769 122.515 -0.746 RESID 68 (V): HA 3.394 3.394 3.642 -0.248 RESID 68 (V): CA 67.329 67.329 67.200 0.129 RESID 68 (V): CB 31.346 31.346 31.356 -0.010 RESID 68 (V): H 8.426 8.426 8.972 -0.546 RESID 69 (G): N 107.148 107.148 106.124 1.024 RESID 69 (G): CA 47.471 47.471 46.441 1.030 RESID 69 (G): H 9.303 9.303 7.657 1.646 RESID 70 (A): N 122.039 122.039 124.123 -2.084 RESID 70 (A): HA 4.298 4.298 4.214 0.084 RESID 70 (A): CA 55.008 55.008 54.393 0.615 RESID 70 (A): CB 19.073 19.073 18.172 0.901 RESID 70 (A): H 7.755 7.755 8.466 -0.711 RESID 71 (A): N 122.840 122.840 120.189 2.651 RESID 71 (A): HA 3.983 3.983 4.283 -0.300 RESID 71 (A): CA 56.013 56.013 54.007 2.006 RESID 71 (A): CB 17.879 17.879 19.434 -1.555 RESID 71 (A): H 7.917 7.917 7.726 0.191 RESID 72 (V): N 117.746 117.746 120.169 -2.423 RESID 72 (V): HA 3.301 3.301 3.600 -0.299 RESID 72 (V): CA 66.486 66.486 65.391 1.095 RESID 72 (V): CB 31.930 31.930 31.145 0.785 RESID 72 (V): H 8.392 8.392 7.571 0.821 RESID 73 (D): N 118.392 118.392 118.721 -0.329 RESID 73 (D): HA 4.314 4.314 4.340 -0.026 RESID 73 (D): CA 57.597 57.597 57.348 0.249 RESID 73 (D): CB 40.059 40.059 41.034 -0.975 RESID 73 (D): H 8.645 8.645 8.421 0.224 RESID 74 (Y): N 121.820 121.820 120.913 0.907 RESID 74 (Y): HA 3.899 3.899 4.316 -0.417 RESID 74 (Y): CA 62.369 62.369 61.253 1.116 RESID 74 (Y): CB 38.290 38.290 39.580 -1.290 RESID 74 (Y): H 8.072 8.072 7.697 0.375 RESID 75 (I): N 120.879 120.879 119.062 1.817 RESID 75 (I): HA 3.418 3.418 3.621 -0.203 RESID 75 (I): CA 63.464 63.464 64.028 -0.565 RESID 75 (I): CB 36.323 36.323 36.377 -0.054 RESID 75 (I): H 8.067 8.067 8.774 -0.707 RESID 76 (V): N 119.356 119.356 119.734 -0.378 RESID 76 (V): HA 3.598 3.598 3.660 -0.062 RESID 76 (V): CA 66.145 66.145 66.016 0.129 RESID 76 (V): CB 31.861 31.861 31.270 0.591 RESID 76 (V): H 8.681 8.681 8.117 0.564 RESID 77 (S): N 113.582 113.582 114.697 -1.115 RESID 77 (S): HA 4.280 4.280 4.138 0.142 RESID 77 (S): CA 60.976 60.976 60.739 0.237 RESID 77 (S): CB 63.696 63.696 63.177 0.519 RESID 77 (S): H 7.846 7.846 7.886 -0.040 RESID 78 (N): N 118.061 118.061 118.183 -0.122 RESID 78 (N): HA 4.728 4.728 4.598 0.130 RESID 78 (N): CA 54.727 54.727 53.237 1.490 RESID 78 (N): CB 39.142 39.142 38.883 0.259 RESID 78 (N): H 7.801 7.801 7.744 0.057 N HA C CA CB H RESID 3 (R): 0.216 -0.250 ----- 1.543 -0.643 0.290 RESID 4 (E): -3.146 -0.068 ----- 0.515 0.610 0.647 RESID 5 (E): 0.846 -0.018 ----- -0.103 0.944 -0.802 RESID 6 (V): 1.640 0.216 ----- 1.287 0.351 0.084 RESID 7 (L): 0.215 0.099 ----- 0.746 -0.825 0.763 RESID 8 (Q): -2.043 0.208 ----- -0.002 0.143 -0.637 RESID 9 (K): -0.795 0.143 ----- 0.310 1.492 -0.326 RESID 10 (V): 1.974 0.028 ----- 0.404 -0.068 1.030 RESID 11 (A): 1.266 0.065 ----- 0.784 -0.362 1.270 RESID 12 (K): -2.780 -0.153 ----- 0.149 -0.780 -0.611 RESID 13 (I): 1.408 0.203 ----- 0.466 0.799 -0.705 RESID 14 (I): 2.018 -0.036 ----- -1.253 -1.726 0.945 RESID 15 (S): 0.466 0.282 ----- 0.457 0.591 0.152 RESID 16 (N): -0.166 0.086 ----- -0.768 0.587 -0.720 RESID 17 (H): -3.085 -0.030 ----- -1.592 0.831 -0.267 RESID 18 (F): 0.085 0.289 ----- -1.014 1.288 0.303 RESID 19 (D): 1.467 0.024 ----- 0.109 -1.646 -0.038 RESID 20 (I): 0.131 0.208 ----- -0.970 1.016 0.219 RESID 21 (E): 0.041 0.016 ----- 0.847 -0.149 -0.457 RESID 22 (A): -4.687 -0.252 ----- 1.430 -0.748 0.108 RESID 23 (D): -2.474 -0.185 ----- 0.278 -0.937 0.193 RESID 24 (Q): -1.645 0.048 ----- -0.957 -0.156 0.283 RESID 25 (V): 2.321 -0.178 ----- 1.579 0.888 -0.572 RESID 26 (T): -3.960 0.248 ----- -0.554 1.153 -0.636 RESID 27 (D): -4.501 -0.529 ----- 0.033 1.398 -0.088 RESID 28 (Q): -2.332 -0.233 ----- 0.941 -0.244 0.317 RESID 29 (L): 0.146 -0.447 ----- 2.640 -0.575 -0.357 RESID 30 (N): 6.948 0.452 ----- -0.327 1.691 1.339 RESID 31 (I): -0.987 -0.349 ----- -0.049 0.033 -0.420 RESID 32 (K): -2.775 0.330 ----- -0.926 0.702 -0.038 RESID 33 (D): 0.657 0.013 ----- 0.310 0.588 0.459 RESID 34 (D): -3.842 0.407 ----- 0.372 0.602 0.266 RESID 35 (L): -2.733 0.117 ----- -1.302 -1.473 -1.233 RESID 36 (N): -0.083 0.061 ----- 0.372 -0.235 -0.200 RESID 37 (A): 0.314 -0.010 ----- 0.379 2.230 0.240 RESID 38 (D): 0.033 0.213 ----- -2.269 -0.210 -0.248 RESID 39 (S): -1.008 -0.188 ----- 2.767 ----- 0.318 RESID 40 (I): -0.132 0.090 ----- 1.083 0.567 -0.661 RESID 41 (S): 3.183 0.499 ----- 0.814 0.759 0.090 RESID 42 (V): -0.262 -0.208 ----- 1.860 0.216 0.431 RESID 43 (M): 2.231 0.066 ----- 0.102 -0.522 -0.143 RESID 44 (E): 0.376 -0.156 ----- 0.677 -0.230 0.963 RESID 45 (F): 1.833 -0.353 ----- 0.081 0.581 -0.082 RESID 46 (V): 2.395 -0.868 ----- 2.781 0.059 -0.205 RESID 47 (L): -2.661 0.140 ----- 0.034 -0.526 0.392 RESID 48 (E): -0.039 0.345 ----- 0.494 -0.352 -0.504 RESID 49 (L): -0.055 0.767 ----- 1.105 0.482 0.092 RESID 50 (E): -0.610 -0.052 ----- 0.667 0.848 0.483 RESID 51 (D): -1.706 -0.051 ----- 0.736 0.685 -0.026 RESID 52 (E): -1.138 0.036 ----- 0.274 0.395 0.553 RESID 53 (F): -3.299 0.246 ----- 1.330 0.331 0.627 RESID 54 (G): 4.555 ----- ----- 1.912 ----- 0.034 RESID 55 (T): -1.265 0.014 ----- -0.653 -0.753 -0.184 RESID 56 (E): -0.558 -0.201 ----- 0.554 0.525 -0.382 RESID 57 (I): 0.466 -0.326 ----- 0.448 -0.354 0.976 RESID 58 (S): 3.783 0.088 ----- -1.055 0.336 0.834 RESID 59 (D): 1.430 -0.210 ----- 1.287 -1.327 0.067 RESID 60 (E): 0.597 -0.028 ----- 0.707 0.543 -0.022 RESID 61 (D): -1.878 0.129 ----- 0.330 1.005 -0.611 RESID 62 (A): 3.996 -0.355 ----- 1.113 -0.264 1.014 RESID 63 (E): -0.973 -0.293 ----- 0.214 -0.127 -0.222 RESID 64 (K): -2.917 -0.092 ----- 0.253 -0.396 -0.755 RESID 65 (I): 1.576 -0.023 ----- -0.829 1.325 -0.942 RESID 66 (E): -0.619 -0.205 ----- 1.241 -0.271 -0.562 RESID 67 (T): -5.510 1.005 ----- -2.344 1.562 -0.141 RESID 68 (V): -0.746 -0.248 ----- 0.129 -0.010 -0.546 RESID 69 (G): 1.024 ----- ----- 1.030 ----- 1.646 RESID 70 (A): -2.084 0.084 ----- 0.615 0.901 -0.711 RESID 71 (A): 2.651 -0.300 ----- 2.006 -1.555 0.191 RESID 72 (V): -2.423 -0.299 ----- 1.095 0.785 0.821 RESID 73 (D): -0.329 -0.026 ----- 0.249 -0.975 0.224 RESID 74 (Y): 0.907 -0.417 ----- 1.116 -1.290 0.375 RESID 75 (I): 1.817 -0.203 ----- -0.565 -0.054 -0.707 RESID 76 (V): -0.378 -0.062 ----- 0.129 0.591 0.564 RESID 77 (S): -1.115 0.142 ----- 0.237 0.519 -0.040 RESID 78 (N): -0.122 0.130 ----- 1.490 0.259 0.057 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 77 Average Difference: 0.249 +/- 2.225 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 79 Average Difference: -0.005 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 77 Average Difference: -0.381 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 74 Average Difference: -0.179 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 77 Average Difference: -0.064 +/- 0.594 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.298 -0.297 RESID 2 (T): HA 4.526 4.526 4.528 -0.002 RESID 2 (T): CA 60.675 60.675 60.921 -0.246 RESID 2 (T): CB 72.146 72.146 70.703 1.443 RESID 2 (T): H 9.030 9.030 7.763 1.267 RESID 3 (R): N 121.859 121.859 120.832 1.027 RESID 3 (R): HA 3.637 3.637 3.932 -0.295 RESID 3 (R): CA 60.732 60.732 59.290 1.442 RESID 3 (R): CB 29.347 29.347 29.953 -0.606 RESID 3 (R): H 9.059 9.059 8.804 0.255 RESID 4 (E): N 117.138 117.138 120.123 -2.985 RESID 4 (E): HA 3.974 3.974 4.030 -0.056 RESID 4 (E): CA 60.239 60.239 59.667 0.572 RESID 4 (E): CB 29.380 29.380 29.145 0.234 RESID 4 (E): H 8.711 8.711 8.225 0.486 RESID 5 (E): N 120.237 120.237 119.066 1.171 RESID 5 (E): HA 4.056 4.056 4.068 -0.012 RESID 5 (E): CA 59.592 59.592 59.524 0.068 RESID 5 (E): CB 30.197 30.197 29.369 0.828 RESID 5 (E): H 7.701 7.701 8.427 -0.726 RESID 6 (V): N 121.083 121.083 119.252 1.831 RESID 6 (V): HA 3.734 3.734 3.524 0.210 RESID 6 (V): CA 67.696 67.696 67.009 0.687 RESID 6 (V): CB 31.300 31.300 31.111 0.189 RESID 6 (V): H 8.121 8.121 8.048 0.073 RESID 7 (L): N 121.074 121.074 120.887 0.187 RESID 7 (L): HA 3.940 3.940 3.844 0.096 RESID 7 (L): CA 58.970 58.970 58.285 0.686 RESID 7 (L): CB 41.053 41.053 41.887 -0.834 RESID 7 (L): H 8.868 8.868 8.327 0.541 RESID 8 (Q): N 116.719 116.719 118.680 -1.961 RESID 8 (Q): HA 4.045 4.045 3.833 0.212 RESID 8 (Q): CA 59.336 59.336 59.370 -0.034 RESID 8 (Q): CB 28.779 28.779 28.657 0.121 RESID 8 (Q): H 7.951 7.951 8.685 -0.734 RESID 9 (K): N 119.603 119.603 120.398 -0.795 RESID 9 (K): HA 4.178 4.178 4.038 0.140 RESID 9 (K): CA 59.793 59.793 59.515 0.278 RESID 9 (K): CB 33.575 33.575 32.090 1.485 RESID 9 (K): H 7.762 7.762 8.070 -0.308 RESID 10 (V): N 121.142 121.142 119.144 1.998 RESID 10 (V): HA 3.716 3.716 3.701 0.015 RESID 10 (V): CA 67.706 67.706 67.355 0.351 RESID 10 (V): CB 31.544 31.544 31.636 -0.092 RESID 10 (V): H 9.283 9.283 8.324 0.959 RESID 11 (A): N 122.653 122.653 120.937 1.716 RESID 11 (A): HA 3.979 3.979 4.030 -0.051 RESID 11 (A): CA 56.217 56.217 55.239 0.979 RESID 11 (A): CB 17.867 17.867 18.216 -0.349 RESID 11 (A): H 9.354 9.354 8.036 1.318 RESID 12 (K): N 117.599 117.599 120.255 -2.656 RESID 12 (K): HA 4.037 4.037 4.205 -0.168 RESID 12 (K): CA 59.282 59.282 59.237 0.045 RESID 12 (K): CB 32.022 32.022 32.884 -0.862 RESID 12 (K): H 7.459 7.459 8.051 -0.592 RESID 13 (I): N 121.205 121.205 119.591 1.614 RESID 13 (I): HA 3.929 3.929 3.761 0.168 RESID 13 (I): CA 66.132 66.132 65.479 0.653 RESID 13 (I): CB 38.785 38.785 37.832 0.953 RESID 13 (I): H 7.908 7.908 8.633 -0.725 RESID 14 (I): N 121.498 121.498 120.136 1.362 RESID 14 (I): HA 3.885 3.885 3.910 -0.025 RESID 14 (I): CA 64.169 64.169 65.705 -1.536 RESID 14 (I): CB 36.055 36.055 37.998 -1.943 RESID 14 (I): H 9.178 9.178 8.342 0.836 RESID 15 (S): N 115.799 115.799 114.632 1.167 RESID 15 (S): HA 4.658 4.658 4.389 0.269 RESID 15 (S): CA 61.294 61.294 60.943 0.351 RESID 15 (S): CB 63.906 63.906 63.279 0.627 RESID 15 (S): H 8.297 8.297 8.197 0.100 RESID 16 (N): N 118.370 118.370 118.391 -0.021 RESID 16 (N): HA 4.805 4.805 4.739 0.066 RESID 16 (N): CA 54.562 54.562 55.175 -0.613 RESID 16 (N): CB 39.930 39.930 39.283 0.647 RESID 16 (N): H 7.401 7.401 8.019 -0.618 RESID 17 (H): N 115.522 115.522 118.730 -3.208 RESID 17 (H): HA 4.354 4.354 4.365 -0.011 RESID 17 (H): CA 57.164 57.164 58.755 -1.591 RESID 17 (H): CB 31.465 31.465 30.622 0.844 RESID 17 (H): H 7.849 7.849 8.223 -0.374 RESID 18 (F): N 117.284 117.284 117.206 0.078 RESID 18 (F): HA 4.960 4.960 4.614 0.346 RESID 18 (F): CA 56.635 56.635 57.717 -1.082 RESID 18 (F): CB 41.815 41.815 40.553 1.262 RESID 18 (F): H 8.434 8.434 7.945 0.489 RESID 19 (D): N 120.589 120.589 119.318 1.271 RESID 19 (D): HA 4.732 4.732 4.745 -0.013 RESID 19 (D): CA 54.196 54.196 54.086 0.110 RESID 19 (D): CB 38.993 38.993 40.610 -1.617 RESID 19 (D): H 8.615 8.615 8.674 -0.059 RESID 20 (I): N 121.099 121.099 119.883 1.216 RESID 20 (I): HA 4.411 4.411 4.175 0.236 RESID 20 (I): CA 60.044 60.044 60.887 -0.843 RESID 20 (I): CB 40.521 40.521 39.333 1.188 RESID 20 (I): H 7.937 7.937 7.765 0.172 RESID 21 (E): N 125.091 125.091 125.174 -0.083 RESID 21 (E): HA 4.388 4.388 4.391 -0.003 RESID 21 (E): CA 56.847 56.847 56.253 0.594 RESID 21 (E): CB 30.645 30.645 30.117 0.528 RESID 21 (E): H 8.191 8.191 8.632 -0.441 RESID 22 (A): N 125.431 125.431 129.064 -3.633 RESID 22 (A): HA 3.891 3.891 4.120 -0.229 RESID 22 (A): CA 56.073 56.073 54.706 1.367 RESID 22 (A): CB 18.004 18.004 18.790 -0.785 RESID 22 (A): H 9.011 9.011 8.873 0.138 RESID 23 (D): N 113.394 113.394 116.085 -2.691 RESID 23 (D): HA 4.388 4.388 4.579 -0.191 RESID 23 (D): CA 55.718 55.718 55.384 0.334 RESID 23 (D): CB 40.072 40.072 40.817 -0.745 RESID 23 (D): H 8.452 8.452 8.206 0.246 RESID 24 (Q): N 116.571 116.571 117.997 -1.426 RESID 24 (Q): HA 4.319 4.319 4.239 0.080 RESID 24 (Q): CA 55.293 55.293 56.187 -0.894 RESID 24 (Q): CB 29.495 29.495 29.416 0.080 RESID 24 (Q): H 7.805 7.805 7.545 0.260 RESID 25 (V): N 121.068 121.068 118.797 2.271 RESID 25 (V): HA 3.603 3.603 3.797 -0.194 RESID 25 (V): CA 64.923 64.923 63.273 1.650 RESID 25 (V): CB 31.708 31.708 30.931 0.777 RESID 25 (V): H 7.416 7.416 8.063 -0.647 RESID 26 (T): N 116.219 116.219 119.498 -3.279 RESID 26 (T): HA 4.740 4.740 4.526 0.214 RESID 26 (T): CA 58.834 58.834 59.221 -0.388 RESID 26 (T): CB 72.672 72.672 71.970 0.702 RESID 26 (T): H 6.819 6.819 7.482 -0.663 RESID 27 (D): N 117.482 117.482 122.393 -4.911 RESID 27 (D): HA 4.018 4.018 4.436 -0.418 RESID 27 (D): CA 56.643 56.643 56.703 -0.060 RESID 27 (D): CB 41.696 41.696 40.184 1.512 RESID 27 (D): H 8.717 8.717 8.773 -0.056 RESID 28 (Q): N 114.554 114.554 118.134 -3.580 RESID 28 (Q): HA 4.164 4.164 4.392 -0.228 RESID 28 (Q): CA 56.556 56.556 55.361 1.195 RESID 28 (Q): CB 28.919 28.919 29.445 -0.526 RESID 28 (Q): H 7.781 7.781 7.417 0.364 RESID 29 (L): N 121.505 121.505 121.500 0.005 RESID 29 (L): HA 3.992 3.992 4.436 -0.444 RESID 29 (L): CA 56.911 56.911 53.800 3.111 RESID 29 (L): CB 42.095 42.095 42.564 -0.469 RESID 29 (L): H 7.133 7.133 7.476 -0.343 RESID 30 (N): N 127.369 127.369 120.736 6.633 RESID 30 (N): HA 4.972 4.972 4.533 0.439 RESID 30 (N): CA 52.906 52.906 53.133 -0.227 RESID 30 (N): CB 40.703 40.703 38.874 1.829 RESID 30 (N): H 9.634 9.634 8.257 1.377 RESID 31 (I): N 125.769 125.769 126.945 -1.176 RESID 31 (I): HA 3.123 3.123 3.385 -0.262 RESID 31 (I): CA 65.078 65.078 64.785 0.293 RESID 31 (I): CB 37.818 37.818 37.590 0.228 RESID 31 (I): H 8.245 8.245 8.679 -0.434 RESID 32 (K): N 117.526 117.526 120.490 -2.964 RESID 32 (K): HA 4.083 4.083 3.691 0.392 RESID 32 (K): CA 59.430 59.430 60.419 -0.988 RESID 32 (K): CB 32.632 32.632 32.052 0.580 RESID 32 (K): H 8.087 8.087 8.409 -0.322 RESID 33 (D): N 117.165 117.165 116.669 0.496 RESID 33 (D): HA 4.485 4.485 4.475 0.010 RESID 33 (D): CA 56.442 56.442 56.925 -0.482 RESID 33 (D): CB 41.081 41.081 40.887 0.194 RESID 33 (D): H 8.411 8.411 7.592 0.819 RESID 34 (D): N 115.976 115.976 119.904 -3.928 RESID 34 (D): HA 4.779 4.779 4.363 0.416 RESID 34 (D): CA 56.825 56.825 56.632 0.193 RESID 34 (D): CB 41.631 41.631 41.001 0.630 RESID 34 (D): H 8.419 8.419 8.187 0.232 RESID 35 (L): N 114.532 114.532 117.465 -2.933 RESID 35 (L): HA 4.455 4.455 4.298 0.157 RESID 35 (L): CA 53.991 53.991 54.974 -0.983 RESID 35 (L): CB 40.522 40.522 42.003 -1.481 RESID 35 (L): H 6.650 6.650 7.858 -1.208 RESID 36 (N): N 114.878 114.878 115.489 -0.611 RESID 36 (N): HA 4.533 4.533 4.445 0.088 RESID 36 (N): CA 54.018 54.018 53.820 0.198 RESID 36 (N): CB 37.197 37.197 36.926 0.271 RESID 36 (N): H 7.237 7.237 7.439 -0.202 RESID 37 (A): N 119.952 119.952 119.890 0.062 RESID 37 (A): HA 4.389 4.389 4.301 0.088 RESID 37 (A): CA 53.633 53.633 53.295 0.338 RESID 37 (A): CB 21.874 21.874 19.476 2.398 RESID 37 (A): H 7.625 7.625 7.426 0.199 RESID 38 (D): N 121.225 121.225 122.719 -1.494 RESID 38 (D): HA 4.784 4.784 4.568 0.216 RESID 38 (D): CA 52.822 52.822 54.953 -2.131 RESID 38 (D): CB 41.926 41.926 42.151 -0.225 RESID 38 (D): H 8.186 8.186 8.718 -0.532 RESID 39 (S): N 113.722 113.722 115.576 -1.854 RESID 39 (S): HA 4.138 4.138 4.291 -0.153 RESID 39 (S): CA 63.220 63.220 61.331 1.889 RESID 39 (S): H 8.919 8.919 8.742 0.177 RESID 40 (I): N 123.493 123.493 121.541 1.952 RESID 40 (I): HA 3.904 3.904 3.885 0.019 RESID 40 (I): CA 64.350 64.350 63.718 0.632 RESID 40 (I): CB 37.141 37.141 36.537 0.604 RESID 40 (I): H 7.844 7.844 8.583 -0.739 RESID 41 (S): N 117.881 117.881 116.320 1.561 RESID 41 (S): HA 4.398 4.398 4.035 0.363 RESID 41 (S): CA 62.204 62.204 61.757 0.447 RESID 41 (S): CB 63.445 63.445 62.428 1.018 RESID 41 (S): H 8.381 8.381 8.347 0.034 RESID 42 (V): N 121.117 121.117 121.961 -0.844 RESID 42 (V): HA 3.737 3.737 3.946 -0.209 RESID 42 (V): CA 67.910 67.910 65.819 2.091 RESID 42 (V): CB 31.642 31.642 31.681 -0.039 RESID 42 (V): H 8.336 8.336 8.089 0.247 RESID 43 (M): N 119.377 119.377 117.692 1.685 RESID 43 (M): HA 4.187 4.187 4.180 0.007 RESID 43 (M): CA 58.827 58.827 58.575 0.252 RESID 43 (M): CB 31.892 31.892 32.674 -0.782 RESID 43 (M): H 7.739 7.739 7.999 -0.260 RESID 44 (E): N 118.457 118.457 118.258 0.199 RESID 44 (E): HA 3.946 3.946 4.095 -0.149 RESID 44 (E): CA 59.754 59.754 59.024 0.730 RESID 44 (E): CB 29.654 29.654 29.825 -0.171 RESID 44 (E): H 8.448 8.448 7.841 0.607 RESID 45 (F): N 121.629 121.629 119.230 2.399 RESID 45 (F): HA 3.920 3.920 4.421 -0.501 RESID 45 (F): CA 61.060 61.060 61.532 -0.472 RESID 45 (F): CB 38.863 38.863 38.467 0.396 RESID 45 (F): H 8.044 8.044 8.133 -0.089 RESID 46 (V): N 120.564 120.564 118.393 2.171 RESID 46 (V): HA 2.997 2.997 3.834 -0.837 RESID 46 (V): CA 67.527 67.527 65.464 2.063 RESID 46 (V): CB 31.529 31.529 31.965 -0.436 RESID 46 (V): H 8.351 8.351 8.317 0.034 RESID 47 (L): N 118.809 118.809 121.373 -2.564 RESID 47 (L): HA 4.196 4.196 4.043 0.153 RESID 47 (L): CA 58.312 58.312 58.320 -0.008 RESID 47 (L): CB 41.665 41.665 42.061 -0.396 RESID 47 (L): H 8.093 8.093 7.619 0.474 RESID 48 (E): N 119.870 119.870 119.944 -0.074 RESID 48 (E): HA 4.231 4.231 3.870 0.361 RESID 48 (E): CA 59.855 59.855 59.463 0.392 RESID 48 (E): CB 28.790 28.790 29.130 -0.340 RESID 48 (E): H 7.700 7.700 8.174 -0.474 RESID 49 (L): N 120.332 120.332 120.307 0.025 RESID 49 (L): HA 3.991 3.991 3.259 0.732 RESID 49 (L): CA 58.728 58.728 57.554 1.174 RESID 49 (L): CB 42.362 42.362 41.919 0.443 RESID 49 (L): H 8.131 8.131 7.853 0.278 RESID 50 (E): N 117.635 117.635 118.183 -0.548 RESID 50 (E): HA 3.965 3.965 4.022 -0.057 RESID 50 (E): CA 59.885 59.885 59.273 0.612 RESID 50 (E): CB 29.781 29.781 28.957 0.824 RESID 50 (E): H 8.326 8.326 7.890 0.436 RESID 51 (D): N 118.717 118.717 120.521 -1.804 RESID 51 (D): HA 4.408 4.408 4.442 -0.034 RESID 51 (D): CA 56.975 56.975 56.560 0.415 RESID 51 (D): CB 41.617 41.617 41.214 0.403 RESID 51 (D): H 7.958 7.958 7.947 0.011 RESID 52 (E): N 118.793 118.793 120.357 -1.564 RESID 52 (E): HA 3.987 3.987 3.950 0.037 RESID 52 (E): CA 59.346 59.346 58.740 0.606 RESID 52 (E): CB 29.832 29.832 29.307 0.525 RESID 52 (E): H 8.619 8.619 8.119 0.500 RESID 53 (F): N 112.017 112.017 115.952 -3.935 RESID 53 (F): HA 4.620 4.620 4.345 0.275 RESID 53 (F): CA 59.090 59.090 57.877 1.212 RESID 53 (F): CB 39.471 39.471 39.192 0.279 RESID 53 (F): H 8.040 8.040 7.388 0.652 RESID 54 (G): N 111.599 111.599 107.191 4.408 RESID 54 (G): CA 47.380 47.380 45.329 2.051 RESID 54 (G): H 7.902 7.902 8.008 -0.106 RESID 55 (T): N 113.034 113.034 114.187 -1.153 RESID 55 (T): HA 4.631 4.631 4.669 -0.038 RESID 55 (T): CA 59.672 59.672 60.383 -0.711 RESID 55 (T): CB 70.866 70.866 71.061 -0.195 RESID 55 (T): H 7.652 7.652 7.919 -0.267 RESID 56 (E): N 124.034 124.034 123.142 0.892 RESID 56 (E): HA 4.368 4.368 4.618 -0.250 RESID 56 (E): CA 56.035 56.035 55.261 0.774 RESID 56 (E): CB 31.008 31.008 30.535 0.473 RESID 56 (E): H 8.237 8.237 8.476 -0.239 RESID 57 (I): N 128.249 128.249 127.529 0.720 RESID 57 (I): HA 4.214 4.214 4.530 -0.316 RESID 57 (I): CA 60.964 60.964 60.572 0.393 RESID 57 (I): CB 38.672 38.672 39.183 -0.511 RESID 57 (I): H 9.623 9.623 8.608 1.015 RESID 58 (S): N 126.591 126.591 123.372 3.219 RESID 58 (S): HA 4.432 4.432 4.369 0.063 RESID 58 (S): CA 58.130 58.130 58.679 -0.549 RESID 58 (S): CB 64.660 64.660 63.721 0.939 RESID 58 (S): H 9.295 9.295 8.480 0.815 RESID 59 (D): N 122.348 122.348 120.706 1.642 RESID 59 (D): HA 4.246 4.246 4.553 -0.307 RESID 59 (D): CA 58.093 58.093 56.304 1.789 RESID 59 (D): CB 39.810 39.810 41.139 -1.329 RESID 59 (D): H 8.899 8.899 8.891 0.008 RESID 60 (E): N 118.382 118.382 119.802 -1.420 RESID 60 (E): HA 4.020 4.020 4.196 -0.176 RESID 60 (E): CA 59.385 59.385 58.494 0.891 RESID 60 (E): CB 29.555 29.555 29.232 0.323 RESID 60 (E): H 8.554 8.554 8.393 0.161 RESID 61 (D): N 119.970 119.970 120.177 -0.207 RESID 61 (D): HA 4.419 4.419 4.266 0.153 RESID 61 (D): CA 56.888 56.888 56.528 0.360 RESID 61 (D): CB 41.119 41.119 39.517 1.602 RESID 61 (D): H 7.746 7.746 8.610 -0.864 RESID 62 (A): N 122.725 122.725 120.035 2.690 RESID 62 (A): HA 3.653 3.653 3.978 -0.325 RESID 62 (A): CA 55.165 55.165 54.118 1.047 RESID 62 (A): CB 18.429 18.429 18.512 -0.083 RESID 62 (A): H 8.465 8.465 7.505 0.960 RESID 63 (E): N 114.767 114.767 115.577 -0.810 RESID 63 (E): HA 3.989 3.989 4.394 -0.405 RESID 63 (E): CA 58.852 58.852 57.974 0.878 RESID 63 (E): CB 29.829 29.829 30.436 -0.607 RESID 63 (E): H 7.447 7.447 8.052 -0.605 RESID 64 (K): N 115.365 115.365 117.953 -2.588 RESID 64 (K): HA 4.303 4.303 4.266 0.037 RESID 64 (K): CA 56.480 56.480 57.557 -1.077 RESID 64 (K): CB 32.944 32.944 33.584 -0.640 RESID 64 (K): H 7.212 7.212 7.810 -0.598 RESID 65 (I): N 119.443 119.443 116.821 2.622 RESID 65 (I): HA 3.941 3.941 4.062 -0.121 RESID 65 (I): CA 61.376 61.376 61.851 -0.475 RESID 65 (I): CB 36.920 36.920 35.401 1.518 RESID 65 (I): H 7.278 7.278 8.195 -0.917 RESID 66 (E): N 121.135 121.135 120.606 0.529 RESID 66 (E): HA 4.362 4.362 4.539 -0.177 RESID 66 (E): CA 57.157 57.157 55.435 1.722 RESID 66 (E): CB 31.560 31.560 30.396 1.164 RESID 66 (E): H 7.991 7.991 8.454 -0.463 RESID 67 (T): N 106.492 106.492 108.699 -2.207 RESID 67 (T): HA 5.437 5.437 4.714 0.723 RESID 67 (T): CA 58.353 58.353 58.847 -0.494 RESID 67 (T): CB 72.869 72.869 72.484 0.385 RESID 67 (T): H 7.221 7.221 7.216 0.005 RESID 68 (V): N 121.769 121.769 122.262 -0.493 RESID 68 (V): HA 3.394 3.394 3.613 -0.219 RESID 68 (V): CA 67.329 67.329 67.458 -0.129 RESID 68 (V): CB 31.346 31.346 31.552 -0.206 RESID 68 (V): H 8.426 8.426 8.998 -0.572 RESID 69 (G): N 107.148 107.148 105.812 1.336 RESID 69 (G): CA 47.471 47.471 46.364 1.107 RESID 69 (G): H 9.303 9.303 7.692 1.611 RESID 70 (A): N 122.039 122.039 123.683 -1.644 RESID 70 (A): HA 4.298 4.298 4.052 0.246 RESID 70 (A): CA 55.008 55.008 54.224 0.784 RESID 70 (A): CB 19.073 19.073 18.418 0.655 RESID 70 (A): H 7.755 7.755 8.492 -0.737 RESID 71 (A): N 122.840 122.840 121.267 1.573 RESID 71 (A): HA 3.983 3.983 4.230 -0.247 RESID 71 (A): CA 56.013 56.013 54.249 1.764 RESID 71 (A): CB 17.879 17.879 19.204 -1.325 RESID 71 (A): H 7.917 7.917 7.818 0.099 RESID 72 (V): N 117.746 117.746 119.882 -2.136 RESID 72 (V): HA 3.301 3.301 3.590 -0.289 RESID 72 (V): CA 66.486 66.486 65.473 1.013 RESID 72 (V): CB 31.930 31.930 31.180 0.750 RESID 72 (V): H 8.392 8.392 7.487 0.905 RESID 73 (D): N 118.392 118.392 119.040 -0.648 RESID 73 (D): HA 4.314 4.314 4.334 -0.020 RESID 73 (D): CA 57.597 57.597 56.967 0.630 RESID 73 (D): CB 40.059 40.059 40.939 -0.880 RESID 73 (D): H 8.645 8.645 8.407 0.238 RESID 74 (Y): N 121.820 121.820 120.499 1.321 RESID 74 (Y): HA 3.899 3.899 4.416 -0.517 RESID 74 (Y): CA 62.369 62.369 61.212 1.157 RESID 74 (Y): CB 38.290 38.290 39.641 -1.351 RESID 74 (Y): H 8.072 8.072 7.664 0.408 RESID 75 (I): N 120.879 120.879 119.118 1.761 RESID 75 (I): HA 3.418 3.418 3.588 -0.170 RESID 75 (I): CA 63.464 63.464 63.839 -0.374 RESID 75 (I): CB 36.323 36.323 36.416 -0.093 RESID 75 (I): H 8.067 8.067 8.555 -0.488 RESID 76 (V): N 119.356 119.356 120.527 -1.171 RESID 76 (V): HA 3.598 3.598 3.711 -0.113 RESID 76 (V): CA 66.145 66.145 65.523 0.622 RESID 76 (V): CB 31.861 31.861 31.511 0.350 RESID 76 (V): H 8.681 8.681 8.288 0.393 RESID 77 (S): N 113.582 113.582 114.069 -0.487 RESID 77 (S): HA 4.280 4.280 4.123 0.157 RESID 77 (S): CA 60.976 60.976 60.676 0.300 RESID 77 (S): CB 63.696 63.696 63.232 0.464 RESID 77 (S): H 7.846 7.846 7.889 -0.043 RESID 78 (N): N 118.061 118.061 117.806 0.255 RESID 78 (N): HA 4.728 4.728 4.571 0.157 RESID 78 (N): CA 54.727 54.727 54.475 0.252 RESID 78 (N): CB 39.142 39.142 38.925 0.217 RESID 78 (N): H 7.801 7.801 7.899 -0.098 N HA C CA CB H RESID 3 (R): 1.027 -0.295 ----- 1.442 -0.606 0.255 RESID 4 (E): -2.985 -0.056 ----- 0.572 0.234 0.486 RESID 5 (E): 1.171 -0.012 ----- 0.068 0.828 -0.726 RESID 6 (V): 1.831 0.210 ----- 0.687 0.189 0.073 RESID 7 (L): 0.187 0.096 ----- 0.686 -0.834 0.541 RESID 8 (Q): -1.961 0.212 ----- -0.034 0.121 -0.734 RESID 9 (K): -0.795 0.140 ----- 0.278 1.485 -0.308 RESID 10 (V): 1.998 0.015 ----- 0.351 -0.092 0.959 RESID 11 (A): 1.716 -0.051 ----- 0.979 -0.349 1.318 RESID 12 (K): -2.656 -0.168 ----- 0.045 -0.862 -0.592 RESID 13 (I): 1.614 0.168 ----- 0.653 0.953 -0.725 RESID 14 (I): 1.362 -0.025 ----- -1.536 -1.943 0.836 RESID 15 (S): 1.167 0.269 ----- 0.351 0.627 0.100 RESID 16 (N): -0.021 0.066 ----- -0.613 0.647 -0.618 RESID 17 (H): -3.208 -0.011 ----- -1.591 0.844 -0.374 RESID 18 (F): 0.078 0.346 ----- -1.082 1.262 0.489 RESID 19 (D): 1.271 -0.013 ----- 0.110 -1.617 -0.059 RESID 20 (I): 1.216 0.236 ----- -0.843 1.188 0.172 RESID 21 (E): -0.083 -0.003 ----- 0.594 0.528 -0.441 RESID 22 (A): -3.633 -0.229 ----- 1.367 -0.785 0.138 RESID 23 (D): -2.691 -0.191 ----- 0.334 -0.745 0.246 RESID 24 (Q): -1.426 0.080 ----- -0.894 0.080 0.260 RESID 25 (V): 2.271 -0.194 ----- 1.650 0.777 -0.647 RESID 26 (T): -3.279 0.214 ----- -0.388 0.702 -0.663 RESID 27 (D): -4.911 -0.418 ----- -0.060 1.512 -0.056 RESID 28 (Q): -3.580 -0.228 ----- 1.195 -0.526 0.364 RESID 29 (L): 0.005 -0.444 ----- 3.111 -0.469 -0.343 RESID 30 (N): 6.633 0.439 ----- -0.227 1.829 1.377 RESID 31 (I): -1.176 -0.262 ----- 0.293 0.228 -0.434 RESID 32 (K): -2.964 0.392 ----- -0.988 0.580 -0.322 RESID 33 (D): 0.496 0.010 ----- -0.482 0.194 0.819 RESID 34 (D): -3.928 0.416 ----- 0.193 0.630 0.232 RESID 35 (L): -2.933 0.157 ----- -0.983 -1.481 -1.208 RESID 36 (N): -0.611 0.088 ----- 0.198 0.271 -0.202 RESID 37 (A): 0.062 0.088 ----- 0.338 2.398 0.199 RESID 38 (D): -1.494 0.216 ----- -2.131 -0.225 -0.532 RESID 39 (S): -1.854 -0.153 ----- 1.889 ----- 0.177 RESID 40 (I): 1.952 0.019 ----- 0.632 0.604 -0.739 RESID 41 (S): 1.561 0.363 ----- 0.447 1.018 0.034 RESID 42 (V): -0.844 -0.209 ----- 2.091 -0.039 0.247 RESID 43 (M): 1.685 0.007 ----- 0.252 -0.782 -0.260 RESID 44 (E): 0.199 -0.149 ----- 0.730 -0.171 0.607 RESID 45 (F): 2.399 -0.501 ----- -0.472 0.396 -0.089 RESID 46 (V): 2.171 -0.837 ----- 2.063 -0.436 0.034 RESID 47 (L): -2.564 0.153 ----- -0.008 -0.396 0.474 RESID 48 (E): -0.074 0.361 ----- 0.392 -0.340 -0.474 RESID 49 (L): 0.025 0.732 ----- 1.174 0.443 0.278 RESID 50 (E): -0.548 -0.057 ----- 0.612 0.824 0.436 RESID 51 (D): -1.804 -0.034 ----- 0.415 0.403 0.011 RESID 52 (E): -1.564 0.037 ----- 0.606 0.525 0.500 RESID 53 (F): -3.935 0.275 ----- 1.212 0.279 0.652 RESID 54 (G): 4.408 ----- ----- 2.051 ----- -0.106 RESID 55 (T): -1.153 -0.038 ----- -0.711 -0.195 -0.267 RESID 56 (E): 0.892 -0.250 ----- 0.774 0.473 -0.239 RESID 57 (I): 0.720 -0.316 ----- 0.393 -0.511 1.015 RESID 58 (S): 3.219 0.063 ----- -0.549 0.939 0.815 RESID 59 (D): 1.642 -0.307 ----- 1.789 -1.329 0.008 RESID 60 (E): -1.420 -0.176 ----- 0.891 0.323 0.161 RESID 61 (D): -0.207 0.153 ----- 0.360 1.602 -0.864 RESID 62 (A): 2.690 -0.325 ----- 1.047 -0.083 0.960 RESID 63 (E): -0.810 -0.405 ----- 0.878 -0.607 -0.605 RESID 64 (K): -2.588 0.037 ----- -1.077 -0.640 -0.598 RESID 65 (I): 2.622 -0.121 ----- -0.475 1.518 -0.917 RESID 66 (E): 0.529 -0.177 ----- 1.722 1.164 -0.463 RESID 67 (T): -2.207 0.723 ----- -0.494 0.385 0.005 RESID 68 (V): -0.493 -0.219 ----- -0.129 -0.206 -0.572 RESID 69 (G): 1.336 ----- ----- 1.107 ----- 1.611 RESID 70 (A): -1.644 0.246 ----- 0.784 0.655 -0.737 RESID 71 (A): 1.573 -0.247 ----- 1.764 -1.325 0.099 RESID 72 (V): -2.136 -0.289 ----- 1.013 0.750 0.905 RESID 73 (D): -0.648 -0.020 ----- 0.630 -0.880 0.238 RESID 74 (Y): 1.321 -0.517 ----- 1.157 -1.351 0.408 RESID 75 (I): 1.761 -0.170 ----- -0.374 -0.093 -0.488 RESID 76 (V): -1.171 -0.113 ----- 0.622 0.350 0.393 RESID 77 (S): -0.487 0.157 ----- 0.300 0.464 -0.043 RESID 78 (N): 0.255 0.157 ----- 0.252 0.217 -0.098 DATA CS_STAT_INFO N RMS: 2.111 ppm Count: 77 Average Difference: 0.204 +/- 2.115 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 79 Average Difference: 0.003 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 77 Average Difference: -0.379 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 74 Average Difference: -0.175 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 77 Average Difference: -0.047 +/- 0.597 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.247 -0.246 RESID 2 (T): HA 4.526 4.526 4.447 0.079 RESID 2 (T): CA 60.675 60.675 60.702 -0.027 RESID 2 (T): CB 72.146 72.146 70.905 1.241 RESID 2 (T): H 9.030 9.030 8.205 0.825 RESID 3 (R): N 121.859 121.859 123.606 -1.747 RESID 3 (R): HA 3.637 3.637 3.921 -0.284 RESID 3 (R): CA 60.732 60.732 59.419 1.313 RESID 3 (R): CB 29.347 29.347 29.705 -0.358 RESID 3 (R): H 9.059 9.059 8.781 0.278 RESID 4 (E): N 117.138 117.138 119.482 -2.344 RESID 4 (E): HA 3.974 3.974 4.006 -0.032 RESID 4 (E): CA 60.239 60.239 59.562 0.677 RESID 4 (E): CB 29.380 29.380 29.068 0.312 RESID 4 (E): H 8.711 8.711 7.694 1.017 RESID 5 (E): N 120.237 120.237 120.010 0.227 RESID 5 (E): HA 4.056 4.056 4.051 0.005 RESID 5 (E): CA 59.592 59.592 59.381 0.211 RESID 5 (E): CB 30.197 30.197 29.235 0.962 RESID 5 (E): H 7.701 7.701 8.302 -0.601 RESID 6 (V): N 121.083 121.083 119.339 1.744 RESID 6 (V): HA 3.734 3.734 3.493 0.241 RESID 6 (V): CA 67.696 67.696 66.453 1.243 RESID 6 (V): CB 31.300 31.300 30.980 0.320 RESID 6 (V): H 8.121 8.121 8.048 0.073 RESID 7 (L): N 121.074 121.074 120.924 0.150 RESID 7 (L): HA 3.940 3.940 3.850 0.090 RESID 7 (L): CA 58.970 58.970 58.230 0.740 RESID 7 (L): CB 41.053 41.053 41.895 -0.842 RESID 7 (L): H 8.868 8.868 8.026 0.842 RESID 8 (Q): N 116.719 116.719 118.434 -1.715 RESID 8 (Q): HA 4.045 4.045 3.894 0.151 RESID 8 (Q): CA 59.336 59.336 59.498 -0.162 RESID 8 (Q): CB 28.779 28.779 28.474 0.305 RESID 8 (Q): H 7.951 7.951 8.441 -0.490 RESID 9 (K): N 119.603 119.603 120.510 -0.907 RESID 9 (K): HA 4.178 4.178 4.048 0.131 RESID 9 (K): CA 59.793 59.793 59.563 0.230 RESID 9 (K): CB 33.575 33.575 32.135 1.440 RESID 9 (K): H 7.762 7.762 8.076 -0.314 RESID 10 (V): N 121.142 121.142 119.149 1.993 RESID 10 (V): HA 3.716 3.716 3.699 0.017 RESID 10 (V): CA 67.706 67.706 67.332 0.374 RESID 10 (V): CB 31.544 31.544 31.641 -0.097 RESID 10 (V): H 9.283 9.283 8.358 0.925 RESID 11 (A): N 122.653 122.653 121.433 1.220 RESID 11 (A): HA 3.979 3.979 3.934 0.045 RESID 11 (A): CA 56.217 56.217 55.439 0.778 RESID 11 (A): CB 17.867 17.867 18.237 -0.370 RESID 11 (A): H 9.354 9.354 8.117 1.237 RESID 12 (K): N 117.599 117.599 119.890 -2.291 RESID 12 (K): HA 4.037 4.037 4.099 -0.062 RESID 12 (K): CA 59.282 59.282 59.343 -0.061 RESID 12 (K): CB 32.022 32.022 32.710 -0.688 RESID 12 (K): H 7.459 7.459 8.062 -0.603 RESID 13 (I): N 121.205 121.205 119.465 1.740 RESID 13 (I): HA 3.929 3.929 3.736 0.193 RESID 13 (I): CA 66.132 66.132 65.503 0.629 RESID 13 (I): CB 38.785 38.785 37.892 0.893 RESID 13 (I): H 7.908 7.908 8.593 -0.685 RESID 14 (I): N 121.498 121.498 119.332 2.166 RESID 14 (I): HA 3.885 3.885 3.845 0.040 RESID 14 (I): CA 64.169 64.169 65.657 -1.488 RESID 14 (I): CB 36.055 36.055 37.862 -1.807 RESID 14 (I): H 9.178 9.178 8.360 0.818 RESID 15 (S): N 115.799 115.799 114.898 0.901 RESID 15 (S): HA 4.658 4.658 4.376 0.282 RESID 15 (S): CA 61.294 61.294 61.095 0.199 RESID 15 (S): CB 63.906 63.906 62.872 1.034 RESID 15 (S): H 8.297 8.297 8.102 0.195 RESID 16 (N): N 118.370 118.370 118.302 0.068 RESID 16 (N): HA 4.805 4.805 4.738 0.067 RESID 16 (N): CA 54.562 54.562 55.275 -0.713 RESID 16 (N): CB 39.930 39.930 39.458 0.472 RESID 16 (N): H 7.401 7.401 8.008 -0.607 RESID 17 (H): N 115.522 115.522 118.665 -3.143 RESID 17 (H): HA 4.354 4.354 4.360 -0.006 RESID 17 (H): CA 57.164 57.164 58.756 -1.592 RESID 17 (H): CB 31.465 31.465 30.577 0.888 RESID 17 (H): H 7.849 7.849 8.161 -0.312 RESID 18 (F): N 117.284 117.284 117.022 0.262 RESID 18 (F): HA 4.960 4.960 4.681 0.279 RESID 18 (F): CA 56.635 56.635 57.809 -1.174 RESID 18 (F): CB 41.815 41.815 40.361 1.454 RESID 18 (F): H 8.434 8.434 8.036 0.398 RESID 19 (D): N 120.589 120.589 119.638 0.951 RESID 19 (D): HA 4.732 4.732 4.731 0.001 RESID 19 (D): CA 54.196 54.196 54.116 0.080 RESID 19 (D): CB 38.993 38.993 40.985 -1.992 RESID 19 (D): H 8.615 8.615 8.678 -0.063 RESID 20 (I): N 121.099 121.099 119.663 1.436 RESID 20 (I): HA 4.411 4.411 4.181 0.230 RESID 20 (I): CA 60.044 60.044 60.868 -0.824 RESID 20 (I): CB 40.521 40.521 39.421 1.100 RESID 20 (I): H 7.937 7.937 7.745 0.192 RESID 21 (E): N 125.091 125.091 124.721 0.370 RESID 21 (E): HA 4.388 4.388 4.424 -0.036 RESID 21 (E): CA 56.847 56.847 55.818 1.029 RESID 21 (E): CB 30.645 30.645 30.730 -0.085 RESID 21 (E): H 8.191 8.191 8.538 -0.347 RESID 22 (A): N 125.431 125.431 129.906 -4.475 RESID 22 (A): HA 3.891 3.891 4.204 -0.313 RESID 22 (A): CA 56.073 56.073 54.756 1.317 RESID 22 (A): CB 18.004 18.004 19.040 -1.036 RESID 22 (A): H 9.011 9.011 8.286 0.725 RESID 23 (D): N 113.394 113.394 117.150 -3.756 RESID 23 (D): HA 4.388 4.388 4.621 -0.233 RESID 23 (D): CA 55.718 55.718 55.329 0.389 RESID 23 (D): CB 40.072 40.072 40.945 -0.873 RESID 23 (D): H 8.452 8.452 8.508 -0.056 RESID 24 (Q): N 116.571 116.571 118.341 -1.770 RESID 24 (Q): HA 4.319 4.319 4.215 0.104 RESID 24 (Q): CA 55.293 55.293 56.655 -1.362 RESID 24 (Q): CB 29.495 29.495 29.696 -0.201 RESID 24 (Q): H 7.805 7.805 7.442 0.363 RESID 25 (V): N 121.068 121.068 117.902 3.166 RESID 25 (V): HA 3.603 3.603 3.778 -0.175 RESID 25 (V): CA 64.923 64.923 63.540 1.383 RESID 25 (V): CB 31.708 31.708 30.892 0.816 RESID 25 (V): H 7.416 7.416 7.892 -0.476 RESID 26 (T): N 116.219 116.219 119.451 -3.232 RESID 26 (T): HA 4.740 4.740 4.538 0.202 RESID 26 (T): CA 58.834 58.834 58.691 0.143 RESID 26 (T): CB 72.672 72.672 70.737 1.935 RESID 26 (T): H 6.819 6.819 7.497 -0.678 RESID 27 (D): N 117.482 117.482 122.148 -4.666 RESID 27 (D): HA 4.018 4.018 4.455 -0.437 RESID 27 (D): CA 56.643 56.643 56.434 0.209 RESID 27 (D): CB 41.696 41.696 40.155 1.541 RESID 27 (D): H 8.717 8.717 8.793 -0.076 RESID 28 (Q): N 114.554 114.554 117.813 -3.259 RESID 28 (Q): HA 4.164 4.164 4.386 -0.222 RESID 28 (Q): CA 56.556 56.556 55.105 1.451 RESID 28 (Q): CB 28.919 28.919 29.495 -0.576 RESID 28 (Q): H 7.781 7.781 7.394 0.387 RESID 29 (L): N 121.505 121.505 121.627 -0.122 RESID 29 (L): HA 3.992 3.992 4.440 -0.448 RESID 29 (L): CA 56.911 56.911 53.865 3.046 RESID 29 (L): CB 42.095 42.095 42.561 -0.466 RESID 29 (L): H 7.133 7.133 7.480 -0.347 RESID 30 (N): N 127.369 127.369 120.652 6.717 RESID 30 (N): HA 4.972 4.972 4.543 0.429 RESID 30 (N): CA 52.906 52.906 53.119 -0.213 RESID 30 (N): CB 40.703 40.703 38.906 1.797 RESID 30 (N): H 9.634 9.634 8.251 1.383 RESID 31 (I): N 125.769 125.769 127.192 -1.423 RESID 31 (I): HA 3.123 3.123 3.415 -0.292 RESID 31 (I): CA 65.078 65.078 64.765 0.313 RESID 31 (I): CB 37.818 37.818 37.573 0.245 RESID 31 (I): H 8.245 8.245 8.652 -0.407 RESID 32 (K): N 117.526 117.526 120.493 -2.967 RESID 32 (K): HA 4.083 4.083 3.708 0.375 RESID 32 (K): CA 59.430 59.430 60.641 -1.211 RESID 32 (K): CB 32.632 32.632 32.184 0.448 RESID 32 (K): H 8.087 8.087 8.471 -0.384 RESID 33 (D): N 117.165 117.165 116.659 0.506 RESID 33 (D): HA 4.485 4.485 4.543 -0.058 RESID 33 (D): CA 56.442 56.442 56.818 -0.376 RESID 33 (D): CB 41.081 41.081 40.621 0.460 RESID 33 (D): H 8.411 8.411 7.638 0.773 RESID 34 (D): N 115.976 115.976 119.466 -3.490 RESID 34 (D): HA 4.779 4.779 4.378 0.401 RESID 34 (D): CA 56.825 56.825 56.673 0.152 RESID 34 (D): CB 41.631 41.631 41.065 0.566 RESID 34 (D): H 8.419 8.419 8.131 0.288 RESID 35 (L): N 114.532 114.532 117.102 -2.570 RESID 35 (L): HA 4.455 4.455 4.325 0.130 RESID 35 (L): CA 53.991 53.991 55.071 -1.080 RESID 35 (L): CB 40.522 40.522 42.168 -1.646 RESID 35 (L): H 6.650 6.650 7.883 -1.233 RESID 36 (N): N 114.878 114.878 115.280 -0.402 RESID 36 (N): HA 4.533 4.533 4.439 0.094 RESID 36 (N): CA 54.018 54.018 53.956 0.062 RESID 36 (N): CB 37.197 37.197 37.344 -0.147 RESID 36 (N): H 7.237 7.237 7.448 -0.211 RESID 37 (A): N 119.952 119.952 120.245 -0.293 RESID 37 (A): HA 4.389 4.389 4.282 0.107 RESID 37 (A): CA 53.633 53.633 53.339 0.294 RESID 37 (A): CB 21.874 21.874 19.565 2.309 RESID 37 (A): H 7.625 7.625 7.416 0.209 RESID 38 (D): N 121.225 121.225 121.437 -0.212 RESID 38 (D): HA 4.784 4.784 4.637 0.147 RESID 38 (D): CA 52.822 52.822 54.456 -1.634 RESID 38 (D): CB 41.926 41.926 42.091 -0.165 RESID 38 (D): H 8.186 8.186 8.657 -0.471 RESID 39 (S): N 113.722 113.722 115.893 -2.171 RESID 39 (S): HA 4.138 4.138 4.259 -0.121 RESID 39 (S): CA 63.220 63.220 60.804 2.416 RESID 39 (S): H 8.919 8.919 8.622 0.297 RESID 40 (I): N 123.493 123.493 124.162 -0.669 RESID 40 (I): HA 3.904 3.904 3.842 0.062 RESID 40 (I): CA 64.350 64.350 63.510 0.841 RESID 40 (I): CB 37.141 37.141 36.758 0.383 RESID 40 (I): H 7.844 7.844 8.412 -0.568 RESID 41 (S): N 117.881 117.881 115.718 2.163 RESID 41 (S): HA 4.398 4.398 3.933 0.465 RESID 41 (S): CA 62.204 62.204 61.161 1.043 RESID 41 (S): CB 63.445 63.445 62.501 0.944 RESID 41 (S): H 8.381 8.381 8.420 -0.039 RESID 42 (V): N 121.117 121.117 122.085 -0.968 RESID 42 (V): HA 3.737 3.737 3.911 -0.174 RESID 42 (V): CA 67.910 67.910 66.173 1.737 RESID 42 (V): CB 31.642 31.642 31.314 0.328 RESID 42 (V): H 8.336 8.336 8.007 0.329 RESID 43 (M): N 119.377 119.377 117.322 2.055 RESID 43 (M): HA 4.187 4.187 4.169 0.018 RESID 43 (M): CA 58.827 58.827 57.969 0.857 RESID 43 (M): CB 31.892 31.892 32.114 -0.222 RESID 43 (M): H 7.739 7.739 7.960 -0.221 RESID 44 (E): N 118.457 118.457 118.448 0.009 RESID 44 (E): HA 3.946 3.946 4.085 -0.139 RESID 44 (E): CA 59.754 59.754 59.094 0.660 RESID 44 (E): CB 29.654 29.654 29.779 -0.126 RESID 44 (E): H 8.448 8.448 7.708 0.740 RESID 45 (F): N 121.629 121.629 119.399 2.230 RESID 45 (F): HA 3.920 3.920 4.394 -0.474 RESID 45 (F): CA 61.060 61.060 61.212 -0.152 RESID 45 (F): CB 38.863 38.863 38.452 0.411 RESID 45 (F): H 8.044 8.044 8.349 -0.305 RESID 46 (V): N 120.564 120.564 118.548 2.016 RESID 46 (V): HA 2.997 2.997 3.931 -0.934 RESID 46 (V): CA 67.527 67.527 64.201 3.326 RESID 46 (V): CB 31.529 31.529 31.690 -0.161 RESID 46 (V): H 8.351 8.351 8.405 -0.054 RESID 47 (L): N 118.809 118.809 121.352 -2.543 RESID 47 (L): HA 4.196 4.196 4.093 0.103 RESID 47 (L): CA 58.312 58.312 57.924 0.388 RESID 47 (L): CB 41.665 41.665 42.232 -0.567 RESID 47 (L): H 8.093 8.093 7.864 0.229 RESID 48 (E): N 119.870 119.870 119.579 0.291 RESID 48 (E): HA 4.231 4.231 3.988 0.243 RESID 48 (E): CA 59.855 59.855 59.234 0.621 RESID 48 (E): CB 28.790 28.790 29.177 -0.387 RESID 48 (E): H 7.700 7.700 8.258 -0.558 RESID 49 (L): N 120.332 120.332 120.408 -0.076 RESID 49 (L): HA 3.991 3.991 3.286 0.705 RESID 49 (L): CA 58.728 58.728 57.502 1.226 RESID 49 (L): CB 42.362 42.362 41.950 0.412 RESID 49 (L): H 8.131 8.131 7.577 0.554 RESID 50 (E): N 117.635 117.635 118.105 -0.470 RESID 50 (E): HA 3.965 3.965 4.084 -0.119 RESID 50 (E): CA 59.885 59.885 59.246 0.639 RESID 50 (E): CB 29.781 29.781 28.865 0.916 RESID 50 (E): H 8.326 8.326 7.918 0.408 RESID 51 (D): N 118.717 118.717 120.080 -1.363 RESID 51 (D): HA 4.408 4.408 4.451 -0.043 RESID 51 (D): CA 56.975 56.975 56.414 0.561 RESID 51 (D): CB 41.617 41.617 41.103 0.514 RESID 51 (D): H 7.958 7.958 7.646 0.312 RESID 52 (E): N 118.793 118.793 119.862 -1.069 RESID 52 (E): HA 3.987 3.987 3.975 0.012 RESID 52 (E): CA 59.346 59.346 58.752 0.594 RESID 52 (E): CB 29.832 29.832 29.317 0.515 RESID 52 (E): H 8.619 8.619 8.050 0.569 RESID 53 (F): N 112.017 112.017 115.981 -3.964 RESID 53 (F): HA 4.620 4.620 4.335 0.285 RESID 53 (F): CA 59.090 59.090 57.899 1.191 RESID 53 (F): CB 39.471 39.471 39.341 0.130 RESID 53 (F): H 8.040 8.040 7.324 0.716 RESID 54 (G): N 111.599 111.599 107.479 4.120 RESID 54 (G): CA 47.380 47.380 45.281 2.099 RESID 54 (G): H 7.902 7.902 8.013 -0.111 RESID 55 (T): N 113.034 113.034 114.362 -1.328 RESID 55 (T): HA 4.631 4.631 4.623 0.008 RESID 55 (T): CA 59.672 59.672 60.165 -0.493 RESID 55 (T): CB 70.866 70.866 70.845 0.021 RESID 55 (T): H 7.652 7.652 8.023 -0.371 RESID 56 (E): N 124.034 124.034 123.668 0.366 RESID 56 (E): HA 4.368 4.368 4.593 -0.225 RESID 56 (E): CA 56.035 56.035 55.384 0.651 RESID 56 (E): CB 31.008 31.008 30.410 0.598 RESID 56 (E): H 8.237 8.237 8.604 -0.367 RESID 57 (I): N 128.249 128.249 127.133 1.116 RESID 57 (I): HA 4.214 4.214 4.528 -0.314 RESID 57 (I): CA 60.964 60.964 60.509 0.455 RESID 57 (I): CB 38.672 38.672 38.932 -0.260 RESID 57 (I): H 9.623 9.623 8.638 0.985 RESID 58 (S): N 126.591 126.591 123.355 3.236 RESID 58 (S): HA 4.432 4.432 4.368 0.064 RESID 58 (S): CA 58.130 58.130 59.306 -1.176 RESID 58 (S): CB 64.660 64.660 64.468 0.192 RESID 58 (S): H 9.295 9.295 9.081 0.214 RESID 59 (D): N 122.348 122.348 120.955 1.393 RESID 59 (D): HA 4.246 4.246 4.532 -0.286 RESID 59 (D): CA 58.093 58.093 56.468 1.625 RESID 59 (D): CB 39.810 39.810 41.066 -1.256 RESID 59 (D): H 8.899 8.899 8.807 0.092 RESID 60 (E): N 118.382 118.382 118.678 -0.296 RESID 60 (E): HA 4.020 4.020 3.996 0.024 RESID 60 (E): CA 59.385 59.385 58.995 0.390 RESID 60 (E): CB 29.555 29.555 29.020 0.534 RESID 60 (E): H 8.554 8.554 8.786 -0.232 RESID 61 (D): N 119.970 119.970 121.602 -1.632 RESID 61 (D): HA 4.419 4.419 4.329 0.090 RESID 61 (D): CA 56.888 56.888 56.780 0.108 RESID 61 (D): CB 41.119 41.119 40.243 0.876 RESID 61 (D): H 7.746 7.746 8.553 -0.807 RESID 62 (A): N 122.725 122.725 120.701 2.024 RESID 62 (A): HA 3.653 3.653 3.947 -0.294 RESID 62 (A): CA 55.165 55.165 54.424 0.741 RESID 62 (A): CB 18.429 18.429 18.275 0.154 RESID 62 (A): H 8.465 8.465 7.570 0.895 RESID 63 (E): N 114.767 114.767 116.591 -1.824 RESID 63 (E): HA 3.989 3.989 4.525 -0.536 RESID 63 (E): CA 58.852 58.852 57.672 1.179 RESID 63 (E): CB 29.829 29.829 30.644 -0.815 RESID 63 (E): H 7.447 7.447 7.781 -0.334 RESID 64 (K): N 115.365 115.365 117.339 -1.974 RESID 64 (K): HA 4.303 4.303 4.343 -0.040 RESID 64 (K): CA 56.480 56.480 56.025 0.455 RESID 64 (K): CB 32.944 32.944 31.497 1.447 RESID 64 (K): H 7.212 7.212 7.768 -0.556 RESID 65 (I): N 119.443 119.443 111.644 7.799 RESID 65 (I): HA 3.941 3.941 4.517 -0.576 RESID 65 (I): CA 61.376 61.376 60.591 0.785 RESID 65 (I): CB 36.920 36.920 38.586 -1.666 RESID 65 (I): H 7.278 7.278 7.184 0.094 RESID 66 (E): N 121.135 121.135 119.717 1.418 RESID 66 (E): HA 4.362 4.362 4.460 -0.098 RESID 66 (E): CA 57.157 57.157 55.485 1.672 RESID 66 (E): CB 31.560 31.560 29.863 1.698 RESID 66 (E): H 7.991 7.991 8.716 -0.725 RESID 67 (T): N 106.492 106.492 107.856 -1.364 RESID 67 (T): HA 5.437 5.437 4.541 0.896 RESID 67 (T): CA 58.353 58.353 58.782 -0.429 RESID 67 (T): CB 72.869 72.869 72.483 0.386 RESID 67 (T): H 7.221 7.221 7.362 -0.141 RESID 68 (V): N 121.769 121.769 121.090 0.679 RESID 68 (V): HA 3.394 3.394 3.653 -0.259 RESID 68 (V): CA 67.329 67.329 67.020 0.309 RESID 68 (V): CB 31.346 31.346 31.269 0.077 RESID 68 (V): H 8.426 8.426 9.006 -0.580 RESID 69 (G): N 107.148 107.148 106.433 0.715 RESID 69 (G): CA 47.471 47.471 46.253 1.218 RESID 69 (G): H 9.303 9.303 7.744 1.559 RESID 70 (A): N 122.039 122.039 124.071 -2.032 RESID 70 (A): HA 4.298 4.298 4.086 0.212 RESID 70 (A): CA 55.008 55.008 54.381 0.627 RESID 70 (A): CB 19.073 19.073 18.276 0.797 RESID 70 (A): H 7.755 7.755 8.559 -0.804 RESID 71 (A): N 122.840 122.840 121.599 1.241 RESID 71 (A): HA 3.983 3.983 4.295 -0.312 RESID 71 (A): CA 56.013 56.013 54.214 1.799 RESID 71 (A): CB 17.879 17.879 19.063 -1.184 RESID 71 (A): H 7.917 7.917 7.863 0.054 RESID 72 (V): N 117.746 117.746 120.208 -2.462 RESID 72 (V): HA 3.301 3.301 3.606 -0.305 RESID 72 (V): CA 66.486 66.486 65.439 1.046 RESID 72 (V): CB 31.930 31.930 31.159 0.771 RESID 72 (V): H 8.392 8.392 7.531 0.861 RESID 73 (D): N 118.392 118.392 118.660 -0.268 RESID 73 (D): HA 4.314 4.314 4.328 -0.014 RESID 73 (D): CA 57.597 57.597 57.479 0.118 RESID 73 (D): CB 40.059 40.059 41.010 -0.951 RESID 73 (D): H 8.645 8.645 8.467 0.178 RESID 74 (Y): N 121.820 121.820 121.062 0.758 RESID 74 (Y): HA 3.899 3.899 4.316 -0.417 RESID 74 (Y): CA 62.369 62.369 61.271 1.098 RESID 74 (Y): CB 38.290 38.290 39.609 -1.319 RESID 74 (Y): H 8.072 8.072 7.689 0.383 RESID 75 (I): N 120.879 120.879 119.174 1.705 RESID 75 (I): HA 3.418 3.418 3.609 -0.191 RESID 75 (I): CA 63.464 63.464 64.066 -0.602 RESID 75 (I): CB 36.323 36.323 36.605 -0.281 RESID 75 (I): H 8.067 8.067 8.668 -0.601 RESID 76 (V): N 119.356 119.356 118.910 0.446 RESID 76 (V): HA 3.598 3.598 3.657 -0.059 RESID 76 (V): CA 66.145 66.145 65.871 0.274 RESID 76 (V): CB 31.861 31.861 31.285 0.577 RESID 76 (V): H 8.681 8.681 8.380 0.301 RESID 77 (S): N 113.582 113.582 112.856 0.726 RESID 77 (S): HA 4.280 4.280 4.187 0.093 RESID 77 (S): CA 60.976 60.976 60.437 0.539 RESID 77 (S): CB 63.696 63.696 63.394 0.302 RESID 77 (S): H 7.846 7.846 7.673 0.173 RESID 78 (N): N 118.061 118.061 117.062 0.999 RESID 78 (N): HA 4.728 4.728 4.551 0.177 RESID 78 (N): CA 54.727 54.727 53.664 1.063 RESID 78 (N): CB 39.142 39.142 38.916 0.226 RESID 78 (N): H 7.801 7.801 7.930 -0.129 N HA C CA CB H RESID 3 (R): -1.747 -0.284 ----- 1.313 -0.358 0.278 RESID 4 (E): -2.344 -0.032 ----- 0.677 0.312 1.017 RESID 5 (E): 0.227 0.005 ----- 0.211 0.962 -0.601 RESID 6 (V): 1.744 0.241 ----- 1.243 0.320 0.073 RESID 7 (L): 0.150 0.090 ----- 0.740 -0.842 0.842 RESID 8 (Q): -1.715 0.151 ----- -0.162 0.305 -0.490 RESID 9 (K): -0.907 0.131 ----- 0.230 1.440 -0.314 RESID 10 (V): 1.993 0.017 ----- 0.374 -0.097 0.925 RESID 11 (A): 1.220 0.045 ----- 0.778 -0.370 1.237 RESID 12 (K): -2.291 -0.062 ----- -0.061 -0.688 -0.603 RESID 13 (I): 1.740 0.193 ----- 0.629 0.893 -0.685 RESID 14 (I): 2.166 0.040 ----- -1.488 -1.807 0.818 RESID 15 (S): 0.901 0.282 ----- 0.199 1.034 0.195 RESID 16 (N): 0.068 0.067 ----- -0.713 0.472 -0.607 RESID 17 (H): -3.143 -0.006 ----- -1.592 0.888 -0.312 RESID 18 (F): 0.262 0.279 ----- -1.174 1.454 0.398 RESID 19 (D): 0.951 0.001 ----- 0.080 -1.992 -0.063 RESID 20 (I): 1.436 0.230 ----- -0.824 1.100 0.192 RESID 21 (E): 0.370 -0.036 ----- 1.029 -0.085 -0.347 RESID 22 (A): -4.475 -0.313 ----- 1.317 -1.036 0.725 RESID 23 (D): -3.756 -0.233 ----- 0.389 -0.873 -0.056 RESID 24 (Q): -1.770 0.104 ----- -1.362 -0.201 0.363 RESID 25 (V): 3.166 -0.175 ----- 1.383 0.816 -0.476 RESID 26 (T): -3.232 0.202 ----- 0.143 1.935 -0.678 RESID 27 (D): -4.666 -0.437 ----- 0.209 1.541 -0.076 RESID 28 (Q): -3.259 -0.222 ----- 1.451 -0.576 0.387 RESID 29 (L): -0.122 -0.448 ----- 3.046 -0.466 -0.347 RESID 30 (N): 6.717 0.429 ----- -0.213 1.797 1.383 RESID 31 (I): -1.423 -0.292 ----- 0.313 0.245 -0.407 RESID 32 (K): -2.967 0.375 ----- -1.211 0.448 -0.384 RESID 33 (D): 0.506 -0.058 ----- -0.376 0.460 0.773 RESID 34 (D): -3.490 0.401 ----- 0.152 0.566 0.288 RESID 35 (L): -2.570 0.130 ----- -1.080 -1.646 -1.233 RESID 36 (N): -0.402 0.094 ----- 0.062 -0.147 -0.211 RESID 37 (A): -0.293 0.107 ----- 0.294 2.309 0.209 RESID 38 (D): -0.212 0.147 ----- -1.634 -0.165 -0.471 RESID 39 (S): -2.171 -0.121 ----- 2.416 ----- 0.297 RESID 40 (I): -0.669 0.062 ----- 0.841 0.383 -0.568 RESID 41 (S): 2.163 0.465 ----- 1.043 0.944 -0.039 RESID 42 (V): -0.968 -0.174 ----- 1.737 0.328 0.329 RESID 43 (M): 2.055 0.018 ----- 0.857 -0.222 -0.221 RESID 44 (E): 0.009 -0.139 ----- 0.660 -0.126 0.740 RESID 45 (F): 2.230 -0.474 ----- -0.152 0.411 -0.305 RESID 46 (V): 2.016 -0.934 ----- 3.326 -0.161 -0.054 RESID 47 (L): -2.543 0.103 ----- 0.388 -0.567 0.229 RESID 48 (E): 0.291 0.243 ----- 0.621 -0.387 -0.558 RESID 49 (L): -0.076 0.705 ----- 1.226 0.412 0.554 RESID 50 (E): -0.470 -0.119 ----- 0.639 0.916 0.408 RESID 51 (D): -1.363 -0.043 ----- 0.561 0.514 0.312 RESID 52 (E): -1.069 0.012 ----- 0.594 0.515 0.569 RESID 53 (F): -3.964 0.285 ----- 1.191 0.130 0.716 RESID 54 (G): 4.120 ----- ----- 2.099 ----- -0.111 RESID 55 (T): -1.328 0.008 ----- -0.493 0.021 -0.371 RESID 56 (E): 0.366 -0.225 ----- 0.651 0.598 -0.367 RESID 57 (I): 1.116 -0.314 ----- 0.455 -0.260 0.985 RESID 58 (S): 3.236 0.064 ----- -1.176 0.192 0.214 RESID 59 (D): 1.393 -0.286 ----- 1.625 -1.256 0.092 RESID 60 (E): -0.296 0.024 ----- 0.390 0.534 -0.232 RESID 61 (D): -1.632 0.090 ----- 0.108 0.876 -0.807 RESID 62 (A): 2.024 -0.294 ----- 0.741 0.154 0.895 RESID 63 (E): -1.824 -0.536 ----- 1.179 -0.815 -0.334 RESID 64 (K): -1.974 -0.040 ----- 0.455 1.447 -0.556 RESID 65 (I): 7.799 -0.576 ----- 0.785 -1.666 0.094 RESID 66 (E): 1.418 -0.098 ----- 1.672 1.698 -0.725 RESID 67 (T): -1.364 0.896 ----- -0.429 0.386 -0.141 RESID 68 (V): 0.679 -0.259 ----- 0.309 0.077 -0.580 RESID 69 (G): 0.715 ----- ----- 1.218 ----- 1.559 RESID 70 (A): -2.032 0.212 ----- 0.627 0.797 -0.804 RESID 71 (A): 1.241 -0.312 ----- 1.799 -1.184 0.054 RESID 72 (V): -2.462 -0.305 ----- 1.046 0.771 0.861 RESID 73 (D): -0.268 -0.014 ----- 0.118 -0.951 0.178 RESID 74 (Y): 0.758 -0.417 ----- 1.098 -1.319 0.383 RESID 75 (I): 1.705 -0.191 ----- -0.602 -0.281 -0.601 RESID 76 (V): 0.446 -0.059 ----- 0.274 0.577 0.301 RESID 77 (S): 0.726 0.093 ----- 0.539 0.302 0.173 RESID 78 (N): 0.999 0.177 ----- 1.063 0.226 -0.129 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 77 Average Difference: 0.135 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 79 Average Difference: 0.008 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 77 Average Difference: -0.466 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 74 Average Difference: -0.178 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 77 Average Difference: -0.065 +/- 0.580 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.267 -0.266 RESID 2 (T): HA 4.526 4.526 4.587 -0.061 RESID 2 (T): CA 60.675 60.675 60.719 -0.044 RESID 2 (T): CB 72.146 72.146 70.289 1.857 RESID 2 (T): H 9.030 9.030 7.967 1.063 RESID 3 (R): N 121.859 121.859 121.329 0.530 RESID 3 (R): HA 3.637 3.637 3.881 -0.244 RESID 3 (R): CA 60.732 60.732 59.539 1.193 RESID 3 (R): CB 29.347 29.347 29.890 -0.543 RESID 3 (R): H 9.059 9.059 8.737 0.322 RESID 4 (E): N 117.138 117.138 119.929 -2.791 RESID 4 (E): HA 3.974 3.974 4.025 -0.051 RESID 4 (E): CA 60.239 60.239 59.762 0.477 RESID 4 (E): CB 29.380 29.380 28.916 0.464 RESID 4 (E): H 8.711 8.711 8.399 0.312 RESID 5 (E): N 120.237 120.237 118.183 2.054 RESID 5 (E): HA 4.056 4.056 4.073 -0.017 RESID 5 (E): CA 59.592 59.592 59.393 0.199 RESID 5 (E): CB 30.197 30.197 29.180 1.016 RESID 5 (E): H 7.701 7.701 8.483 -0.782 RESID 6 (V): N 121.083 121.083 120.038 1.045 RESID 6 (V): HA 3.734 3.734 3.496 0.238 RESID 6 (V): CA 67.696 67.696 66.708 0.988 RESID 6 (V): CB 31.300 31.300 31.214 0.086 RESID 6 (V): H 8.121 8.121 7.999 0.122 RESID 7 (L): N 121.074 121.074 120.337 0.737 RESID 7 (L): HA 3.940 3.940 3.859 0.081 RESID 7 (L): CA 58.970 58.970 58.319 0.651 RESID 7 (L): CB 41.053 41.053 41.807 -0.754 RESID 7 (L): H 8.868 8.868 7.957 0.911 RESID 8 (Q): N 116.719 116.719 118.679 -1.960 RESID 8 (Q): HA 4.045 4.045 3.925 0.120 RESID 8 (Q): CA 59.336 59.336 59.395 -0.059 RESID 8 (Q): CB 28.779 28.779 28.363 0.416 RESID 8 (Q): H 7.951 7.951 8.329 -0.378 RESID 9 (K): N 119.603 119.603 120.808 -1.205 RESID 9 (K): HA 4.178 4.178 4.015 0.163 RESID 9 (K): CA 59.793 59.793 59.493 0.300 RESID 9 (K): CB 33.575 33.575 32.094 1.481 RESID 9 (K): H 7.762 7.762 8.227 -0.465 RESID 10 (V): N 121.142 121.142 119.598 1.544 RESID 10 (V): HA 3.716 3.716 3.624 0.092 RESID 10 (V): CA 67.706 67.706 67.063 0.643 RESID 10 (V): CB 31.544 31.544 31.854 -0.310 RESID 10 (V): H 9.283 9.283 8.540 0.743 RESID 11 (A): N 122.653 122.653 121.196 1.457 RESID 11 (A): HA 3.979 3.979 3.915 0.064 RESID 11 (A): CA 56.217 56.217 55.514 0.703 RESID 11 (A): CB 17.867 17.867 18.138 -0.271 RESID 11 (A): H 9.354 9.354 8.091 1.263 RESID 12 (K): N 117.599 117.599 120.368 -2.769 RESID 12 (K): HA 4.037 4.037 4.083 -0.046 RESID 12 (K): CA 59.282 59.282 59.552 -0.270 RESID 12 (K): CB 32.022 32.022 32.691 -0.669 RESID 12 (K): H 7.459 7.459 8.117 -0.658 RESID 13 (I): N 121.205 121.205 119.035 2.170 RESID 13 (I): HA 3.929 3.929 3.820 0.109 RESID 13 (I): CA 66.132 66.132 65.447 0.686 RESID 13 (I): CB 38.785 38.785 37.930 0.855 RESID 13 (I): H 7.908 7.908 8.606 -0.698 RESID 14 (I): N 121.498 121.498 120.933 0.565 RESID 14 (I): HA 3.885 3.885 3.888 -0.003 RESID 14 (I): CA 64.169 64.169 65.793 -1.625 RESID 14 (I): CB 36.055 36.055 38.023 -1.968 RESID 14 (I): H 9.178 9.178 8.263 0.915 RESID 15 (S): N 115.799 115.799 115.857 -0.058 RESID 15 (S): HA 4.658 4.658 4.414 0.244 RESID 15 (S): CA 61.294 61.294 61.009 0.285 RESID 15 (S): CB 63.906 63.906 63.562 0.344 RESID 15 (S): H 8.297 8.297 8.528 -0.231 RESID 16 (N): N 118.370 118.370 118.283 0.087 RESID 16 (N): HA 4.805 4.805 4.677 0.128 RESID 16 (N): CA 54.562 54.562 55.429 -0.867 RESID 16 (N): CB 39.930 39.930 38.995 0.935 RESID 16 (N): H 7.401 7.401 8.075 -0.674 RESID 17 (H): N 115.522 115.522 118.083 -2.561 RESID 17 (H): HA 4.354 4.354 4.325 0.029 RESID 17 (H): CA 57.164 57.164 58.504 -1.340 RESID 17 (H): CB 31.465 31.465 30.488 0.977 RESID 17 (H): H 7.849 7.849 8.093 -0.244 RESID 18 (F): N 117.284 117.284 117.202 0.082 RESID 18 (F): HA 4.960 4.960 4.605 0.355 RESID 18 (F): CA 56.635 56.635 57.513 -0.878 RESID 18 (F): CB 41.815 41.815 40.548 1.267 RESID 18 (F): H 8.434 8.434 7.884 0.550 RESID 19 (D): N 120.589 120.589 119.156 1.433 RESID 19 (D): HA 4.732 4.732 4.732 -0.000 RESID 19 (D): CA 54.196 54.196 54.158 0.038 RESID 19 (D): CB 38.993 38.993 40.541 -1.548 RESID 19 (D): H 8.615 8.615 8.659 -0.045 RESID 20 (I): N 121.099 121.099 119.988 1.111 RESID 20 (I): HA 4.411 4.411 4.201 0.210 RESID 20 (I): CA 60.044 60.044 61.008 -0.964 RESID 20 (I): CB 40.521 40.521 39.236 1.285 RESID 20 (I): H 7.937 7.937 7.734 0.203 RESID 21 (E): N 125.091 125.091 125.196 -0.105 RESID 21 (E): HA 4.388 4.388 4.374 0.014 RESID 21 (E): CA 56.847 56.847 56.376 0.471 RESID 21 (E): CB 30.645 30.645 30.538 0.107 RESID 21 (E): H 8.191 8.191 8.624 -0.433 RESID 22 (A): N 125.431 125.431 128.861 -3.430 RESID 22 (A): HA 3.891 3.891 4.125 -0.234 RESID 22 (A): CA 56.073 56.073 54.824 1.249 RESID 22 (A): CB 18.004 18.004 18.966 -0.962 RESID 22 (A): H 9.011 9.011 8.766 0.245 RESID 23 (D): N 113.394 113.394 115.963 -2.569 RESID 23 (D): HA 4.388 4.388 4.627 -0.239 RESID 23 (D): CA 55.718 55.718 55.604 0.114 RESID 23 (D): CB 40.072 40.072 41.334 -1.262 RESID 23 (D): H 8.452 8.452 8.395 0.057 RESID 24 (Q): N 116.571 116.571 118.373 -1.802 RESID 24 (Q): HA 4.319 4.319 4.250 0.069 RESID 24 (Q): CA 55.293 55.293 56.213 -0.920 RESID 24 (Q): CB 29.495 29.495 29.668 -0.173 RESID 24 (Q): H 7.805 7.805 7.608 0.197 RESID 25 (V): N 121.068 121.068 120.813 0.255 RESID 25 (V): HA 3.603 3.603 3.849 -0.246 RESID 25 (V): CA 64.923 64.923 63.608 1.315 RESID 25 (V): CB 31.708 31.708 31.275 0.433 RESID 25 (V): H 7.416 7.416 8.010 -0.594 RESID 26 (T): N 116.219 116.219 121.438 -5.219 RESID 26 (T): HA 4.740 4.740 4.586 0.154 RESID 26 (T): CA 58.834 58.834 60.406 -1.572 RESID 26 (T): CB 72.672 72.672 71.012 1.660 RESID 26 (T): H 6.819 6.819 7.673 -0.855 RESID 27 (D): N 117.482 117.482 120.972 -3.490 RESID 27 (D): HA 4.018 4.018 4.498 -0.480 RESID 27 (D): CA 56.643 56.643 56.244 0.399 RESID 27 (D): CB 41.696 41.696 40.844 0.852 RESID 27 (D): H 8.717 8.717 8.729 -0.012 RESID 28 (Q): N 114.554 114.554 116.740 -2.186 RESID 28 (Q): HA 4.164 4.164 4.249 -0.085 RESID 28 (Q): CA 56.556 56.556 56.087 0.469 RESID 28 (Q): CB 28.919 28.919 29.058 -0.139 RESID 28 (Q): H 7.781 7.781 7.815 -0.034 RESID 29 (L): N 121.505 121.505 120.381 1.124 RESID 29 (L): HA 3.992 3.992 4.470 -0.478 RESID 29 (L): CA 56.911 56.911 54.152 2.759 RESID 29 (L): CB 42.095 42.095 42.545 -0.450 RESID 29 (L): H 7.133 7.133 7.376 -0.243 RESID 30 (N): N 127.369 127.369 120.511 6.858 RESID 30 (N): HA 4.972 4.972 4.490 0.482 RESID 30 (N): CA 52.906 52.906 53.201 -0.295 RESID 30 (N): CB 40.703 40.703 38.488 2.215 RESID 30 (N): H 9.634 9.634 8.068 1.566 RESID 31 (I): N 125.769 125.769 126.318 -0.549 RESID 31 (I): HA 3.123 3.123 3.323 -0.200 RESID 31 (I): CA 65.078 65.078 64.869 0.209 RESID 31 (I): CB 37.818 37.818 37.489 0.329 RESID 31 (I): H 8.245 8.245 8.746 -0.501 RESID 32 (K): N 117.526 117.526 120.102 -2.576 RESID 32 (K): HA 4.083 4.083 3.733 0.350 RESID 32 (K): CA 59.430 59.430 59.847 -0.417 RESID 32 (K): CB 32.632 32.632 31.676 0.956 RESID 32 (K): H 8.087 8.087 8.411 -0.324 RESID 33 (D): N 117.165 117.165 117.168 -0.003 RESID 33 (D): HA 4.485 4.485 4.519 -0.034 RESID 33 (D): CA 56.442 56.442 56.160 0.282 RESID 33 (D): CB 41.081 41.081 41.022 0.059 RESID 33 (D): H 8.411 8.411 7.587 0.824 RESID 34 (D): N 115.976 115.976 119.585 -3.609 RESID 34 (D): HA 4.779 4.779 4.313 0.466 RESID 34 (D): CA 56.825 56.825 56.638 0.187 RESID 34 (D): CB 41.631 41.631 41.160 0.471 RESID 34 (D): H 8.419 8.419 8.298 0.121 RESID 35 (L): N 114.532 114.532 116.746 -2.214 RESID 35 (L): HA 4.455 4.455 4.286 0.169 RESID 35 (L): CA 53.991 53.991 54.816 -0.825 RESID 35 (L): CB 40.522 40.522 41.783 -1.262 RESID 35 (L): H 6.650 6.650 7.683 -1.033 RESID 36 (N): N 114.878 114.878 115.259 -0.381 RESID 36 (N): HA 4.533 4.533 4.416 0.117 RESID 36 (N): CA 54.018 54.018 53.906 0.112 RESID 36 (N): CB 37.197 37.197 36.943 0.254 RESID 36 (N): H 7.237 7.237 7.426 -0.189 RESID 37 (A): N 119.952 119.952 119.823 0.129 RESID 37 (A): HA 4.389 4.389 4.244 0.145 RESID 37 (A): CA 53.633 53.633 53.259 0.374 RESID 37 (A): CB 21.874 21.874 19.347 2.527 RESID 37 (A): H 7.625 7.625 7.286 0.339 RESID 38 (D): N 121.225 121.225 122.093 -0.868 RESID 38 (D): HA 4.784 4.784 4.615 0.169 RESID 38 (D): CA 52.822 52.822 54.637 -1.815 RESID 38 (D): CB 41.926 41.926 42.135 -0.209 RESID 38 (D): H 8.186 8.186 8.666 -0.480 RESID 39 (S): N 113.722 113.722 115.774 -2.052 RESID 39 (S): HA 4.138 4.138 4.324 -0.186 RESID 39 (S): CA 63.220 63.220 60.553 2.667 RESID 39 (S): H 8.919 8.919 8.537 0.382 RESID 40 (I): N 123.493 123.493 123.298 0.195 RESID 40 (I): HA 3.904 3.904 3.834 0.070 RESID 40 (I): CA 64.350 64.350 63.461 0.889 RESID 40 (I): CB 37.141 37.141 36.363 0.778 RESID 40 (I): H 7.844 7.844 8.765 -0.921 RESID 41 (S): N 117.881 117.881 115.772 2.109 RESID 41 (S): HA 4.398 4.398 4.073 0.325 RESID 41 (S): CA 62.204 62.204 61.566 0.638 RESID 41 (S): CB 63.445 63.445 62.281 1.164 RESID 41 (S): H 8.381 8.381 8.495 -0.114 RESID 42 (V): N 121.117 121.117 122.095 -0.978 RESID 42 (V): HA 3.737 3.737 3.913 -0.176 RESID 42 (V): CA 67.910 67.910 66.298 1.612 RESID 42 (V): CB 31.642 31.642 31.204 0.438 RESID 42 (V): H 8.336 8.336 8.066 0.270 RESID 43 (M): N 119.377 119.377 117.478 1.899 RESID 43 (M): HA 4.187 4.187 4.164 0.023 RESID 43 (M): CA 58.827 58.827 58.320 0.507 RESID 43 (M): CB 31.892 31.892 32.293 -0.401 RESID 43 (M): H 7.739 7.739 8.031 -0.292 RESID 44 (E): N 118.457 118.457 118.248 0.209 RESID 44 (E): HA 3.946 3.946 4.096 -0.150 RESID 44 (E): CA 59.754 59.754 59.003 0.751 RESID 44 (E): CB 29.654 29.654 29.800 -0.146 RESID 44 (E): H 8.448 8.448 7.793 0.655 RESID 45 (F): N 121.629 121.629 119.366 2.263 RESID 45 (F): HA 3.920 3.920 4.226 -0.306 RESID 45 (F): CA 61.060 61.060 61.611 -0.550 RESID 45 (F): CB 38.863 38.863 38.497 0.366 RESID 45 (F): H 8.044 8.044 8.144 -0.100 RESID 46 (V): N 120.564 120.564 118.434 2.130 RESID 46 (V): HA 2.997 2.997 3.828 -0.831 RESID 46 (V): CA 67.527 67.527 65.572 1.955 RESID 46 (V): CB 31.529 31.529 31.951 -0.422 RESID 46 (V): H 8.351 8.351 8.503 -0.152 RESID 47 (L): N 118.809 118.809 121.513 -2.704 RESID 47 (L): HA 4.196 4.196 4.220 -0.024 RESID 47 (L): CA 58.312 58.312 58.427 -0.115 RESID 47 (L): CB 41.665 41.665 42.063 -0.398 RESID 47 (L): H 8.093 8.093 7.892 0.201 RESID 48 (E): N 119.870 119.870 119.480 0.390 RESID 48 (E): HA 4.231 4.231 3.895 0.336 RESID 48 (E): CA 59.855 59.855 59.281 0.575 RESID 48 (E): CB 28.790 28.790 29.062 -0.272 RESID 48 (E): H 7.700 7.700 8.112 -0.412 RESID 49 (L): N 120.332 120.332 120.628 -0.296 RESID 49 (L): HA 3.991 3.991 3.166 0.825 RESID 49 (L): CA 58.728 58.728 57.575 1.153 RESID 49 (L): CB 42.362 42.362 41.806 0.556 RESID 49 (L): H 8.131 8.131 7.829 0.302 RESID 50 (E): N 117.635 117.635 118.508 -0.873 RESID 50 (E): HA 3.965 3.965 3.994 -0.029 RESID 50 (E): CA 59.885 59.885 59.375 0.510 RESID 50 (E): CB 29.781 29.781 29.077 0.704 RESID 50 (E): H 8.326 8.326 7.812 0.514 RESID 51 (D): N 118.717 118.717 120.905 -2.188 RESID 51 (D): HA 4.408 4.408 4.423 -0.015 RESID 51 (D): CA 56.975 56.975 56.821 0.154 RESID 51 (D): CB 41.617 41.617 41.102 0.515 RESID 51 (D): H 7.958 7.958 8.141 -0.183 RESID 52 (E): N 118.793 118.793 120.008 -1.215 RESID 52 (E): HA 3.987 3.987 3.970 0.017 RESID 52 (E): CA 59.346 59.346 59.041 0.305 RESID 52 (E): CB 29.832 29.832 29.395 0.437 RESID 52 (E): H 8.619 8.619 8.022 0.597 RESID 53 (F): N 112.017 112.017 115.661 -3.644 RESID 53 (F): HA 4.620 4.620 4.396 0.224 RESID 53 (F): CA 59.090 59.090 57.839 1.251 RESID 53 (F): CB 39.471 39.471 38.866 0.605 RESID 53 (F): H 8.040 8.040 7.603 0.437 RESID 54 (G): N 111.599 111.599 107.594 4.005 RESID 54 (G): CA 47.380 47.380 45.265 2.115 RESID 54 (G): H 7.902 7.902 7.518 0.384 RESID 55 (T): N 113.034 113.034 113.494 -0.460 RESID 55 (T): HA 4.631 4.631 4.703 -0.072 RESID 55 (T): CA 59.672 59.672 60.573 -0.901 RESID 55 (T): CB 70.866 70.866 71.842 -0.976 RESID 55 (T): H 7.652 7.652 8.169 -0.517 RESID 56 (E): N 124.034 124.034 122.223 1.811 RESID 56 (E): HA 4.368 4.368 4.583 -0.215 RESID 56 (E): CA 56.035 56.035 55.151 0.884 RESID 56 (E): CB 31.008 31.008 31.170 -0.162 RESID 56 (E): H 8.237 8.237 8.649 -0.412 RESID 57 (I): N 128.249 128.249 125.600 2.649 RESID 57 (I): HA 4.214 4.214 4.591 -0.377 RESID 57 (I): CA 60.964 60.964 60.420 0.544 RESID 57 (I): CB 38.672 38.672 39.530 -0.858 RESID 57 (I): H 9.623 9.623 8.588 1.035 RESID 58 (S): N 126.591 126.591 122.352 4.239 RESID 58 (S): HA 4.432 4.432 4.335 0.097 RESID 58 (S): CA 58.130 58.130 58.614 -0.484 RESID 58 (S): CB 64.660 64.660 64.260 0.401 RESID 58 (S): H 9.295 9.295 8.585 0.710 RESID 59 (D): N 122.348 122.348 120.368 1.980 RESID 59 (D): HA 4.246 4.246 4.576 -0.330 RESID 59 (D): CA 58.093 58.093 55.752 2.341 RESID 59 (D): CB 39.810 39.810 41.102 -1.292 RESID 59 (D): H 8.899 8.899 8.863 0.036 RESID 60 (E): N 118.382 118.382 119.326 -0.944 RESID 60 (E): HA 4.020 4.020 4.221 -0.201 RESID 60 (E): CA 59.385 59.385 58.739 0.645 RESID 60 (E): CB 29.555 29.555 29.603 -0.048 RESID 60 (E): H 8.554 8.554 8.568 -0.014 RESID 61 (D): N 119.970 119.970 120.311 -0.341 RESID 61 (D): HA 4.419 4.419 4.307 0.112 RESID 61 (D): CA 56.888 56.888 56.436 0.452 RESID 61 (D): CB 41.119 41.119 39.576 1.543 RESID 61 (D): H 7.746 7.746 8.617 -0.871 RESID 62 (A): N 122.725 122.725 121.732 0.993 RESID 62 (A): HA 3.653 3.653 3.956 -0.303 RESID 62 (A): CA 55.165 55.165 54.432 0.733 RESID 62 (A): CB 18.429 18.429 18.181 0.248 RESID 62 (A): H 8.465 8.465 7.608 0.857 RESID 63 (E): N 114.767 114.767 115.744 -0.977 RESID 63 (E): HA 3.989 3.989 4.509 -0.520 RESID 63 (E): CA 58.852 58.852 57.709 1.143 RESID 63 (E): CB 29.829 29.829 30.794 -0.966 RESID 63 (E): H 7.447 7.447 7.826 -0.379 RESID 64 (K): N 115.365 115.365 117.667 -2.302 RESID 64 (K): HA 4.303 4.303 4.334 -0.031 RESID 64 (K): CA 56.480 56.480 56.171 0.309 RESID 64 (K): CB 32.944 32.944 31.439 1.505 RESID 64 (K): H 7.212 7.212 7.779 -0.567 RESID 65 (I): N 119.443 119.443 111.720 7.723 RESID 65 (I): HA 3.941 3.941 4.536 -0.595 RESID 65 (I): CA 61.376 61.376 60.402 0.974 RESID 65 (I): CB 36.920 36.920 38.518 -1.598 RESID 65 (I): H 7.278 7.278 7.232 0.046 RESID 66 (E): N 121.135 121.135 120.642 0.493 RESID 66 (E): HA 4.362 4.362 4.292 0.070 RESID 66 (E): CA 57.157 57.157 57.272 -0.115 RESID 66 (E): CB 31.560 31.560 30.334 1.226 RESID 66 (E): H 7.991 7.991 8.334 -0.343 RESID 67 (T): N 106.492 106.492 109.427 -2.935 RESID 67 (T): HA 5.437 5.437 4.272 1.165 RESID 67 (T): CA 58.353 58.353 60.515 -2.162 RESID 67 (T): CB 72.869 72.869 71.221 1.648 RESID 67 (T): H 7.221 7.221 7.345 -0.124 RESID 68 (V): N 121.769 121.769 121.934 -0.165 RESID 68 (V): HA 3.394 3.394 3.715 -0.321 RESID 68 (V): CA 67.329 67.329 66.172 1.157 RESID 68 (V): CB 31.346 31.346 30.903 0.443 RESID 68 (V): H 8.426 8.426 8.972 -0.546 RESID 69 (G): N 107.148 107.148 106.960 0.188 RESID 69 (G): CA 47.471 47.471 46.443 1.028 RESID 69 (G): H 9.303 9.303 7.759 1.544 RESID 70 (A): N 122.039 122.039 124.080 -2.041 RESID 70 (A): HA 4.298 4.298 4.109 0.189 RESID 70 (A): CA 55.008 55.008 54.262 0.746 RESID 70 (A): CB 19.073 19.073 18.406 0.667 RESID 70 (A): H 7.755 7.755 8.520 -0.765 RESID 71 (A): N 122.840 122.840 121.248 1.592 RESID 71 (A): HA 3.983 3.983 4.327 -0.344 RESID 71 (A): CA 56.013 56.013 54.129 1.884 RESID 71 (A): CB 17.879 17.879 19.243 -1.364 RESID 71 (A): H 7.917 7.917 7.874 0.043 RESID 72 (V): N 117.746 117.746 119.939 -2.193 RESID 72 (V): HA 3.301 3.301 3.584 -0.283 RESID 72 (V): CA 66.486 66.486 65.423 1.063 RESID 72 (V): CB 31.930 31.930 31.177 0.753 RESID 72 (V): H 8.392 8.392 7.617 0.775 RESID 73 (D): N 118.392 118.392 118.912 -0.520 RESID 73 (D): HA 4.314 4.314 4.350 -0.036 RESID 73 (D): CA 57.597 57.597 56.972 0.625 RESID 73 (D): CB 40.059 40.059 40.996 -0.937 RESID 73 (D): H 8.645 8.645 8.444 0.201 RESID 74 (Y): N 121.820 121.820 120.318 1.502 RESID 74 (Y): HA 3.899 3.899 4.291 -0.392 RESID 74 (Y): CA 62.369 62.369 61.257 1.112 RESID 74 (Y): CB 38.290 38.290 39.693 -1.403 RESID 74 (Y): H 8.072 8.072 7.703 0.369 RESID 75 (I): N 120.879 120.879 119.262 1.617 RESID 75 (I): HA 3.418 3.418 3.580 -0.162 RESID 75 (I): CA 63.464 63.464 64.090 -0.625 RESID 75 (I): CB 36.323 36.323 36.559 -0.236 RESID 75 (I): H 8.067 8.067 8.703 -0.636 RESID 76 (V): N 119.356 119.356 119.925 -0.569 RESID 76 (V): HA 3.598 3.598 3.657 -0.059 RESID 76 (V): CA 66.145 66.145 66.506 -0.361 RESID 76 (V): CB 31.861 31.861 31.273 0.588 RESID 76 (V): H 8.681 8.681 8.383 0.298 RESID 77 (S): N 113.582 113.582 114.404 -0.822 RESID 77 (S): HA 4.280 4.280 4.156 0.124 RESID 77 (S): CA 60.976 60.976 60.766 0.210 RESID 77 (S): CB 63.696 63.696 63.386 0.310 RESID 77 (S): H 7.846 7.846 7.881 -0.035 RESID 78 (N): N 118.061 118.061 117.019 1.042 RESID 78 (N): HA 4.728 4.728 4.640 0.088 RESID 78 (N): CA 54.727 54.727 54.552 0.175 RESID 78 (N): CB 39.142 39.142 39.653 -0.511 RESID 78 (N): H 7.801 7.801 7.921 -0.120 N HA C CA CB H RESID 3 (R): 0.530 -0.244 ----- 1.193 -0.543 0.322 RESID 4 (E): -2.791 -0.051 ----- 0.477 0.464 0.312 RESID 5 (E): 2.054 -0.017 ----- 0.199 1.016 -0.782 RESID 6 (V): 1.045 0.238 ----- 0.988 0.086 0.122 RESID 7 (L): 0.737 0.081 ----- 0.651 -0.754 0.911 RESID 8 (Q): -1.960 0.120 ----- -0.059 0.416 -0.378 RESID 9 (K): -1.205 0.163 ----- 0.300 1.481 -0.465 RESID 10 (V): 1.544 0.092 ----- 0.643 -0.310 0.743 RESID 11 (A): 1.457 0.064 ----- 0.703 -0.271 1.263 RESID 12 (K): -2.769 -0.046 ----- -0.270 -0.669 -0.658 RESID 13 (I): 2.170 0.109 ----- 0.686 0.855 -0.698 RESID 14 (I): 0.565 -0.003 ----- -1.625 -1.968 0.915 RESID 15 (S): -0.058 0.244 ----- 0.285 0.344 -0.231 RESID 16 (N): 0.087 0.128 ----- -0.867 0.935 -0.674 RESID 17 (H): -2.561 0.029 ----- -1.340 0.977 -0.244 RESID 18 (F): 0.082 0.355 ----- -0.878 1.267 0.550 RESID 19 (D): 1.433 -0.000 ----- 0.038 -1.548 -0.045 RESID 20 (I): 1.111 0.210 ----- -0.964 1.285 0.203 RESID 21 (E): -0.105 0.014 ----- 0.471 0.107 -0.433 RESID 22 (A): -3.430 -0.234 ----- 1.249 -0.962 0.245 RESID 23 (D): -2.569 -0.239 ----- 0.114 -1.262 0.057 RESID 24 (Q): -1.802 0.069 ----- -0.920 -0.173 0.197 RESID 25 (V): 0.255 -0.246 ----- 1.315 0.433 -0.594 RESID 26 (T): -5.219 0.154 ----- -1.572 1.660 -0.855 RESID 27 (D): -3.490 -0.480 ----- 0.399 0.852 -0.012 RESID 28 (Q): -2.186 -0.085 ----- 0.469 -0.139 -0.034 RESID 29 (L): 1.124 -0.478 ----- 2.759 -0.450 -0.243 RESID 30 (N): 6.858 0.482 ----- -0.295 2.215 1.566 RESID 31 (I): -0.549 -0.200 ----- 0.209 0.329 -0.501 RESID 32 (K): -2.576 0.350 ----- -0.417 0.956 -0.324 RESID 33 (D): -0.003 -0.034 ----- 0.282 0.059 0.824 RESID 34 (D): -3.609 0.466 ----- 0.187 0.471 0.121 RESID 35 (L): -2.214 0.169 ----- -0.825 -1.262 -1.033 RESID 36 (N): -0.381 0.117 ----- 0.112 0.254 -0.189 RESID 37 (A): 0.129 0.145 ----- 0.374 2.527 0.339 RESID 38 (D): -0.868 0.169 ----- -1.815 -0.209 -0.480 RESID 39 (S): -2.052 -0.186 ----- 2.667 ----- 0.382 RESID 40 (I): 0.195 0.070 ----- 0.889 0.778 -0.921 RESID 41 (S): 2.109 0.325 ----- 0.638 1.164 -0.114 RESID 42 (V): -0.978 -0.176 ----- 1.612 0.438 0.270 RESID 43 (M): 1.899 0.023 ----- 0.507 -0.401 -0.292 RESID 44 (E): 0.209 -0.150 ----- 0.751 -0.146 0.655 RESID 45 (F): 2.263 -0.306 ----- -0.550 0.366 -0.100 RESID 46 (V): 2.130 -0.831 ----- 1.955 -0.422 -0.152 RESID 47 (L): -2.704 -0.024 ----- -0.115 -0.398 0.201 RESID 48 (E): 0.390 0.336 ----- 0.575 -0.272 -0.412 RESID 49 (L): -0.296 0.825 ----- 1.153 0.556 0.302 RESID 50 (E): -0.873 -0.029 ----- 0.510 0.704 0.514 RESID 51 (D): -2.188 -0.015 ----- 0.154 0.515 -0.183 RESID 52 (E): -1.215 0.017 ----- 0.305 0.437 0.597 RESID 53 (F): -3.644 0.224 ----- 1.251 0.605 0.437 RESID 54 (G): 4.005 ----- ----- 2.115 ----- 0.384 RESID 55 (T): -0.460 -0.072 ----- -0.901 -0.976 -0.517 RESID 56 (E): 1.811 -0.215 ----- 0.884 -0.162 -0.412 RESID 57 (I): 2.649 -0.377 ----- 0.544 -0.858 1.035 RESID 58 (S): 4.239 0.097 ----- -0.484 0.401 0.710 RESID 59 (D): 1.980 -0.330 ----- 2.341 -1.292 0.036 RESID 60 (E): -0.944 -0.201 ----- 0.645 -0.048 -0.014 RESID 61 (D): -0.341 0.112 ----- 0.452 1.543 -0.871 RESID 62 (A): 0.993 -0.303 ----- 0.733 0.248 0.857 RESID 63 (E): -0.977 -0.520 ----- 1.143 -0.966 -0.379 RESID 64 (K): -2.302 -0.031 ----- 0.309 1.505 -0.567 RESID 65 (I): 7.723 -0.595 ----- 0.974 -1.598 0.046 RESID 66 (E): 0.493 0.070 ----- -0.115 1.226 -0.343 RESID 67 (T): -2.935 1.165 ----- -2.162 1.648 -0.124 RESID 68 (V): -0.165 -0.321 ----- 1.157 0.443 -0.546 RESID 69 (G): 0.188 ----- ----- 1.028 ----- 1.544 RESID 70 (A): -2.041 0.189 ----- 0.746 0.667 -0.765 RESID 71 (A): 1.592 -0.344 ----- 1.884 -1.364 0.043 RESID 72 (V): -2.193 -0.283 ----- 1.063 0.753 0.775 RESID 73 (D): -0.520 -0.036 ----- 0.625 -0.937 0.201 RESID 74 (Y): 1.502 -0.392 ----- 1.112 -1.403 0.369 RESID 75 (I): 1.617 -0.162 ----- -0.625 -0.236 -0.636 RESID 76 (V): -0.569 -0.059 ----- -0.361 0.588 0.298 RESID 77 (S): -0.822 0.124 ----- 0.210 0.310 -0.035 RESID 78 (N): 1.042 0.088 ----- 0.175 -0.511 -0.120 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 77 Average Difference: 0.112 +/- 2.237 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 79 Average Difference: 0.003 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 77 Average Difference: -0.364 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 74 Average Difference: -0.179 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 77 Average Difference: -0.039 +/- 0.583 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.702 -0.701 RESID 2 (T): HA 4.526 4.526 4.350 0.176 RESID 2 (T): CA 60.675 60.675 60.496 0.179 RESID 2 (T): CB 72.146 72.146 70.786 1.360 RESID 2 (T): H 9.030 9.030 8.056 0.974 RESID 3 (R): N 121.859 121.859 121.325 0.534 RESID 3 (R): HA 3.637 3.637 3.895 -0.258 RESID 3 (R): CA 60.732 60.732 59.277 1.455 RESID 3 (R): CB 29.347 29.347 29.973 -0.626 RESID 3 (R): H 9.059 9.059 8.757 0.302 RESID 4 (E): N 117.138 117.138 120.405 -3.267 RESID 4 (E): HA 3.974 3.974 4.005 -0.031 RESID 4 (E): CA 60.239 60.239 59.488 0.751 RESID 4 (E): CB 29.380 29.380 29.046 0.334 RESID 4 (E): H 8.711 8.711 8.090 0.621 RESID 5 (E): N 120.237 120.237 119.599 0.638 RESID 5 (E): HA 4.056 4.056 4.168 -0.112 RESID 5 (E): CA 59.592 59.592 59.755 -0.163 RESID 5 (E): CB 30.197 30.197 29.249 0.948 RESID 5 (E): H 7.701 7.701 8.438 -0.737 RESID 6 (V): N 121.083 121.083 119.630 1.453 RESID 6 (V): HA 3.734 3.734 3.487 0.247 RESID 6 (V): CA 67.696 67.696 66.847 0.849 RESID 6 (V): CB 31.300 31.300 31.246 0.054 RESID 6 (V): H 8.121 8.121 7.908 0.213 RESID 7 (L): N 121.074 121.074 120.422 0.652 RESID 7 (L): HA 3.940 3.940 3.917 0.023 RESID 7 (L): CA 58.970 58.970 58.147 0.823 RESID 7 (L): CB 41.053 41.053 41.501 -0.448 RESID 7 (L): H 8.868 8.868 8.196 0.672 RESID 8 (Q): N 116.719 116.719 118.974 -2.255 RESID 8 (Q): HA 4.045 4.045 3.829 0.216 RESID 8 (Q): CA 59.336 59.336 59.510 -0.174 RESID 8 (Q): CB 28.779 28.779 28.543 0.236 RESID 8 (Q): H 7.951 7.951 8.712 -0.761 RESID 9 (K): N 119.603 119.603 120.600 -0.997 RESID 9 (K): HA 4.178 4.178 3.977 0.201 RESID 9 (K): CA 59.793 59.793 59.634 0.159 RESID 9 (K): CB 33.575 33.575 32.103 1.472 RESID 9 (K): H 7.762 7.762 8.093 -0.331 RESID 10 (V): N 121.142 121.142 119.144 1.998 RESID 10 (V): HA 3.716 3.716 3.640 0.076 RESID 10 (V): CA 67.706 67.706 66.903 0.803 RESID 10 (V): CB 31.544 31.544 31.732 -0.188 RESID 10 (V): H 9.283 9.283 8.312 0.971 RESID 11 (A): N 122.653 122.653 120.992 1.661 RESID 11 (A): HA 3.979 3.979 4.035 -0.056 RESID 11 (A): CA 56.217 56.217 55.214 1.003 RESID 11 (A): CB 17.867 17.867 18.190 -0.323 RESID 11 (A): H 9.354 9.354 8.034 1.320 RESID 12 (K): N 117.599 117.599 120.077 -2.478 RESID 12 (K): HA 4.037 4.037 4.126 -0.089 RESID 12 (K): CA 59.282 59.282 59.309 -0.027 RESID 12 (K): CB 32.022 32.022 32.682 -0.660 RESID 12 (K): H 7.459 7.459 8.047 -0.588 RESID 13 (I): N 121.205 121.205 119.624 1.581 RESID 13 (I): HA 3.929 3.929 3.756 0.173 RESID 13 (I): CA 66.132 66.132 65.620 0.512 RESID 13 (I): CB 38.785 38.785 37.930 0.855 RESID 13 (I): H 7.908 7.908 8.587 -0.679 RESID 14 (I): N 121.498 121.498 120.004 1.494 RESID 14 (I): HA 3.885 3.885 3.890 -0.005 RESID 14 (I): CA 64.169 64.169 65.674 -1.505 RESID 14 (I): CB 36.055 36.055 37.949 -1.894 RESID 14 (I): H 9.178 9.178 8.382 0.796 RESID 15 (S): N 115.799 115.799 114.690 1.109 RESID 15 (S): HA 4.658 4.658 4.408 0.250 RESID 15 (S): CA 61.294 61.294 60.582 0.712 RESID 15 (S): CB 63.906 63.906 63.148 0.758 RESID 15 (S): H 8.297 8.297 8.228 0.069 RESID 16 (N): N 118.370 118.370 118.046 0.324 RESID 16 (N): HA 4.805 4.805 4.726 0.079 RESID 16 (N): CA 54.562 54.562 55.365 -0.803 RESID 16 (N): CB 39.930 39.930 39.025 0.905 RESID 16 (N): H 7.401 7.401 8.041 -0.640 RESID 17 (H): N 115.522 115.522 118.347 -2.825 RESID 17 (H): HA 4.354 4.354 4.345 0.009 RESID 17 (H): CA 57.164 57.164 58.637 -1.473 RESID 17 (H): CB 31.465 31.465 30.523 0.942 RESID 17 (H): H 7.849 7.849 8.158 -0.309 RESID 18 (F): N 117.284 117.284 117.249 0.035 RESID 18 (F): HA 4.960 4.960 4.678 0.282 RESID 18 (F): CA 56.635 56.635 57.758 -1.123 RESID 18 (F): CB 41.815 41.815 40.571 1.244 RESID 18 (F): H 8.434 8.434 8.171 0.263 RESID 19 (D): N 120.589 120.589 119.118 1.471 RESID 19 (D): HA 4.732 4.732 4.726 0.006 RESID 19 (D): CA 54.196 54.196 54.022 0.174 RESID 19 (D): CB 38.993 38.993 40.605 -1.613 RESID 19 (D): H 8.615 8.615 8.656 -0.041 RESID 20 (I): N 121.099 121.099 120.902 0.197 RESID 20 (I): HA 4.411 4.411 4.187 0.224 RESID 20 (I): CA 60.044 60.044 60.866 -0.822 RESID 20 (I): CB 40.521 40.521 39.825 0.696 RESID 20 (I): H 7.937 7.937 7.892 0.045 RESID 21 (E): N 125.091 125.091 125.323 -0.232 RESID 21 (E): HA 4.388 4.388 4.417 -0.029 RESID 21 (E): CA 56.847 56.847 56.086 0.761 RESID 21 (E): CB 30.645 30.645 30.239 0.406 RESID 21 (E): H 8.191 8.191 8.649 -0.458 RESID 22 (A): N 125.431 125.431 128.692 -3.261 RESID 22 (A): HA 3.891 3.891 4.150 -0.259 RESID 22 (A): CA 56.073 56.073 54.671 1.402 RESID 22 (A): CB 18.004 18.004 19.049 -1.045 RESID 22 (A): H 9.011 9.011 8.488 0.523 RESID 23 (D): N 113.394 113.394 117.348 -3.954 RESID 23 (D): HA 4.388 4.388 4.618 -0.230 RESID 23 (D): CA 55.718 55.718 55.607 0.111 RESID 23 (D): CB 40.072 40.072 41.158 -1.086 RESID 23 (D): H 8.452 8.452 8.511 -0.059 RESID 24 (Q): N 116.571 116.571 118.304 -1.733 RESID 24 (Q): HA 4.319 4.319 4.204 0.115 RESID 24 (Q): CA 55.293 55.293 56.734 -1.441 RESID 24 (Q): CB 29.495 29.495 29.653 -0.158 RESID 24 (Q): H 7.805 7.805 7.442 0.363 RESID 25 (V): N 121.068 121.068 117.007 4.061 RESID 25 (V): HA 3.603 3.603 3.799 -0.196 RESID 25 (V): CA 64.923 64.923 63.422 1.501 RESID 25 (V): CB 31.708 31.708 30.652 1.056 RESID 25 (V): H 7.416 7.416 7.887 -0.471 RESID 26 (T): N 116.219 116.219 119.115 -2.896 RESID 26 (T): HA 4.740 4.740 4.625 0.115 RESID 26 (T): CA 58.834 58.834 58.715 0.119 RESID 26 (T): CB 72.672 72.672 71.484 1.188 RESID 26 (T): H 6.819 6.819 7.637 -0.818 RESID 27 (D): N 117.482 117.482 122.020 -4.538 RESID 27 (D): HA 4.018 4.018 4.475 -0.457 RESID 27 (D): CA 56.643 56.643 56.413 0.230 RESID 27 (D): CB 41.696 41.696 40.156 1.540 RESID 27 (D): H 8.717 8.717 8.837 -0.120 RESID 28 (Q): N 114.554 114.554 117.927 -3.373 RESID 28 (Q): HA 4.164 4.164 4.413 -0.249 RESID 28 (Q): CA 56.556 56.556 55.356 1.200 RESID 28 (Q): CB 28.919 28.919 29.386 -0.467 RESID 28 (Q): H 7.781 7.781 7.428 0.353 RESID 29 (L): N 121.505 121.505 121.204 0.301 RESID 29 (L): HA 3.992 3.992 4.450 -0.458 RESID 29 (L): CA 56.911 56.911 53.802 3.109 RESID 29 (L): CB 42.095 42.095 42.522 -0.427 RESID 29 (L): H 7.133 7.133 7.520 -0.387 RESID 30 (N): N 127.369 127.369 120.633 6.736 RESID 30 (N): HA 4.972 4.972 4.522 0.450 RESID 30 (N): CA 52.906 52.906 53.569 -0.663 RESID 30 (N): CB 40.703 40.703 39.497 1.206 RESID 30 (N): H 9.634 9.634 8.238 1.396 RESID 31 (I): N 125.769 125.769 126.620 -0.851 RESID 31 (I): HA 3.123 3.123 3.497 -0.374 RESID 31 (I): CA 65.078 65.078 64.757 0.321 RESID 31 (I): CB 37.818 37.818 37.556 0.262 RESID 31 (I): H 8.245 8.245 8.591 -0.346 RESID 32 (K): N 117.526 117.526 118.987 -1.461 RESID 32 (K): HA 4.083 4.083 3.783 0.300 RESID 32 (K): CA 59.430 59.430 59.727 -0.297 RESID 32 (K): CB 32.632 32.632 31.953 0.679 RESID 32 (K): H 8.087 8.087 7.534 0.553 RESID 33 (D): N 117.165 117.165 117.970 -0.805 RESID 33 (D): HA 4.485 4.485 4.535 -0.050 RESID 33 (D): CA 56.442 56.442 56.064 0.378 RESID 33 (D): CB 41.081 41.081 40.903 0.178 RESID 33 (D): H 8.411 8.411 7.804 0.607 RESID 34 (D): N 115.976 115.976 119.874 -3.898 RESID 34 (D): HA 4.779 4.779 4.353 0.426 RESID 34 (D): CA 56.825 56.825 56.443 0.383 RESID 34 (D): CB 41.631 41.631 40.993 0.638 RESID 34 (D): H 8.419 8.419 8.135 0.284 RESID 35 (L): N 114.532 114.532 117.153 -2.621 RESID 35 (L): HA 4.455 4.455 4.268 0.187 RESID 35 (L): CA 53.991 53.991 55.450 -1.459 RESID 35 (L): CB 40.522 40.522 41.769 -1.247 RESID 35 (L): H 6.650 6.650 7.869 -1.219 RESID 36 (N): N 114.878 114.878 114.752 0.126 RESID 36 (N): HA 4.533 4.533 4.437 0.096 RESID 36 (N): CA 54.018 54.018 53.936 0.082 RESID 36 (N): CB 37.197 37.197 37.184 0.013 RESID 36 (N): H 7.237 7.237 7.440 -0.203 RESID 37 (A): N 119.952 119.952 121.093 -1.141 RESID 37 (A): HA 4.389 4.389 4.366 0.023 RESID 37 (A): CA 53.633 53.633 53.353 0.280 RESID 37 (A): CB 21.874 21.874 19.868 2.006 RESID 37 (A): H 7.625 7.625 7.307 0.318 RESID 38 (D): N 121.225 121.225 121.776 -0.551 RESID 38 (D): HA 4.784 4.784 4.585 0.199 RESID 38 (D): CA 52.822 52.822 54.220 -1.398 RESID 38 (D): CB 41.926 41.926 41.589 0.337 RESID 38 (D): H 8.186 8.186 8.524 -0.338 RESID 39 (S): N 113.722 113.722 115.417 -1.695 RESID 39 (S): HA 4.138 4.138 4.349 -0.211 RESID 39 (S): CA 63.220 63.220 61.081 2.139 RESID 39 (S): H 8.919 8.919 8.500 0.419 RESID 40 (I): N 123.493 123.493 123.132 0.361 RESID 40 (I): HA 3.904 3.904 3.877 0.027 RESID 40 (I): CA 64.350 64.350 63.465 0.885 RESID 40 (I): CB 37.141 37.141 36.456 0.685 RESID 40 (I): H 7.844 7.844 8.165 -0.321 RESID 41 (S): N 117.881 117.881 114.825 3.056 RESID 41 (S): HA 4.398 4.398 3.991 0.407 RESID 41 (S): CA 62.204 62.204 61.518 0.686 RESID 41 (S): CB 63.445 63.445 62.606 0.839 RESID 41 (S): H 8.381 8.381 8.338 0.043 RESID 42 (V): N 121.117 121.117 121.955 -0.838 RESID 42 (V): HA 3.737 3.737 3.890 -0.153 RESID 42 (V): CA 67.910 67.910 66.459 1.451 RESID 42 (V): CB 31.642 31.642 31.768 -0.126 RESID 42 (V): H 8.336 8.336 7.923 0.413 RESID 43 (M): N 119.377 119.377 117.129 2.248 RESID 43 (M): HA 4.187 4.187 4.160 0.027 RESID 43 (M): CA 58.827 58.827 58.005 0.822 RESID 43 (M): CB 31.892 31.892 32.103 -0.211 RESID 43 (M): H 7.739 7.739 7.901 -0.162 RESID 44 (E): N 118.457 118.457 118.219 0.238 RESID 44 (E): HA 3.946 3.946 4.112 -0.166 RESID 44 (E): CA 59.754 59.754 59.062 0.692 RESID 44 (E): CB 29.654 29.654 29.827 -0.173 RESID 44 (E): H 8.448 8.448 7.681 0.767 RESID 45 (F): N 121.629 121.629 120.041 1.588 RESID 45 (F): HA 3.920 3.920 4.372 -0.452 RESID 45 (F): CA 61.060 61.060 61.613 -0.553 RESID 45 (F): CB 38.863 38.863 38.311 0.552 RESID 45 (F): H 8.044 8.044 8.006 0.038 RESID 46 (V): N 120.564 120.564 118.371 2.193 RESID 46 (V): HA 2.997 2.997 3.755 -0.758 RESID 46 (V): CA 67.527 67.527 65.221 2.306 RESID 46 (V): CB 31.529 31.529 31.774 -0.245 RESID 46 (V): H 8.351 8.351 8.549 -0.198 RESID 47 (L): N 118.809 118.809 121.355 -2.546 RESID 47 (L): HA 4.196 4.196 4.053 0.143 RESID 47 (L): CA 58.312 58.312 58.181 0.131 RESID 47 (L): CB 41.665 41.665 42.286 -0.621 RESID 47 (L): H 8.093 8.093 7.646 0.447 RESID 48 (E): N 119.870 119.870 119.457 0.413 RESID 48 (E): HA 4.231 4.231 3.893 0.338 RESID 48 (E): CA 59.855 59.855 59.291 0.564 RESID 48 (E): CB 28.790 28.790 29.120 -0.330 RESID 48 (E): H 7.700 7.700 8.118 -0.418 RESID 49 (L): N 120.332 120.332 120.369 -0.037 RESID 49 (L): HA 3.991 3.991 3.248 0.743 RESID 49 (L): CA 58.728 58.728 57.623 1.105 RESID 49 (L): CB 42.362 42.362 41.892 0.469 RESID 49 (L): H 8.131 8.131 7.974 0.157 RESID 50 (E): N 117.635 117.635 118.261 -0.626 RESID 50 (E): HA 3.965 3.965 4.025 -0.060 RESID 50 (E): CA 59.885 59.885 59.222 0.663 RESID 50 (E): CB 29.781 29.781 28.939 0.842 RESID 50 (E): H 8.326 8.326 7.854 0.472 RESID 51 (D): N 118.717 118.717 120.451 -1.734 RESID 51 (D): HA 4.408 4.408 4.455 -0.047 RESID 51 (D): CA 56.975 56.975 56.310 0.665 RESID 51 (D): CB 41.617 41.617 40.912 0.705 RESID 51 (D): H 7.958 7.958 7.985 -0.027 RESID 52 (E): N 118.793 118.793 119.966 -1.173 RESID 52 (E): HA 3.987 3.987 3.948 0.039 RESID 52 (E): CA 59.346 59.346 59.084 0.262 RESID 52 (E): CB 29.832 29.832 29.445 0.387 RESID 52 (E): H 8.619 8.619 8.047 0.572 RESID 53 (F): N 112.017 112.017 115.374 -3.357 RESID 53 (F): HA 4.620 4.620 4.373 0.247 RESID 53 (F): CA 59.090 59.090 57.775 1.315 RESID 53 (F): CB 39.471 39.471 39.163 0.308 RESID 53 (F): H 8.040 8.040 7.416 0.624 RESID 54 (G): N 111.599 111.599 107.139 4.460 RESID 54 (G): CA 47.380 47.380 45.461 1.919 RESID 54 (G): H 7.902 7.902 7.887 0.015 RESID 55 (T): N 113.034 113.034 114.321 -1.287 RESID 55 (T): HA 4.631 4.631 4.604 0.027 RESID 55 (T): CA 59.672 59.672 60.608 -0.936 RESID 55 (T): CB 70.866 70.866 71.414 -0.548 RESID 55 (T): H 7.652 7.652 7.897 -0.245 RESID 56 (E): N 124.034 124.034 124.867 -0.833 RESID 56 (E): HA 4.368 4.368 4.589 -0.221 RESID 56 (E): CA 56.035 56.035 55.269 0.766 RESID 56 (E): CB 31.008 31.008 30.561 0.447 RESID 56 (E): H 8.237 8.237 8.576 -0.339 RESID 57 (I): N 128.249 128.249 127.236 1.013 RESID 57 (I): HA 4.214 4.214 4.576 -0.362 RESID 57 (I): CA 60.964 60.964 60.583 0.381 RESID 57 (I): CB 38.672 38.672 39.113 -0.441 RESID 57 (I): H 9.623 9.623 8.537 1.086 RESID 58 (S): N 126.591 126.591 122.561 4.030 RESID 58 (S): HA 4.432 4.432 4.351 0.081 RESID 58 (S): CA 58.130 58.130 58.646 -0.516 RESID 58 (S): CB 64.660 64.660 64.074 0.586 RESID 58 (S): H 9.295 9.295 8.566 0.729 RESID 59 (D): N 122.348 122.348 121.320 1.028 RESID 59 (D): HA 4.246 4.246 4.481 -0.235 RESID 59 (D): CA 58.093 58.093 56.898 1.195 RESID 59 (D): CB 39.810 39.810 41.116 -1.306 RESID 59 (D): H 8.899 8.899 8.704 0.195 RESID 60 (E): N 118.382 118.382 117.384 0.998 RESID 60 (E): HA 4.020 4.020 4.072 -0.052 RESID 60 (E): CA 59.385 59.385 58.550 0.835 RESID 60 (E): CB 29.555 29.555 29.194 0.361 RESID 60 (E): H 8.554 8.554 8.319 0.235 RESID 61 (D): N 119.970 119.970 121.860 -1.890 RESID 61 (D): HA 4.419 4.419 4.307 0.112 RESID 61 (D): CA 56.888 56.888 56.512 0.376 RESID 61 (D): CB 41.119 41.119 40.141 0.979 RESID 61 (D): H 7.746 7.746 8.338 -0.592 RESID 62 (A): N 122.725 122.725 118.904 3.821 RESID 62 (A): HA 3.653 3.653 3.997 -0.344 RESID 62 (A): CA 55.165 55.165 54.092 1.073 RESID 62 (A): CB 18.429 18.429 18.667 -0.238 RESID 62 (A): H 8.465 8.465 7.471 0.994 RESID 63 (E): N 114.767 114.767 115.667 -0.900 RESID 63 (E): HA 3.989 3.989 4.197 -0.208 RESID 63 (E): CA 58.852 58.852 58.385 0.467 RESID 63 (E): CB 29.829 29.829 30.217 -0.388 RESID 63 (E): H 7.447 7.447 7.745 -0.298 RESID 64 (K): N 115.365 115.365 118.349 -2.984 RESID 64 (K): HA 4.303 4.303 4.303 -0.000 RESID 64 (K): CA 56.480 56.480 57.416 -0.936 RESID 64 (K): CB 32.944 32.944 33.839 -0.895 RESID 64 (K): H 7.212 7.212 7.814 -0.602 RESID 65 (I): N 119.443 119.443 117.050 2.393 RESID 65 (I): HA 3.941 3.941 3.982 -0.041 RESID 65 (I): CA 61.376 61.376 62.043 -0.667 RESID 65 (I): CB 36.920 36.920 35.524 1.396 RESID 65 (I): H 7.278 7.278 8.193 -0.915 RESID 66 (E): N 121.135 121.135 120.657 0.478 RESID 66 (E): HA 4.362 4.362 4.573 -0.211 RESID 66 (E): CA 57.157 57.157 55.506 1.651 RESID 66 (E): CB 31.560 31.560 31.232 0.328 RESID 66 (E): H 7.991 7.991 8.477 -0.486 RESID 67 (T): N 106.492 106.492 108.482 -1.990 RESID 67 (T): HA 5.437 5.437 4.538 0.899 RESID 67 (T): CA 58.353 58.353 59.243 -0.890 RESID 67 (T): CB 72.869 72.869 71.527 1.342 RESID 67 (T): H 7.221 7.221 7.335 -0.114 RESID 68 (V): N 121.769 121.769 121.790 -0.021 RESID 68 (V): HA 3.394 3.394 3.619 -0.225 RESID 68 (V): CA 67.329 67.329 66.309 1.020 RESID 68 (V): CB 31.346 31.346 31.032 0.315 RESID 68 (V): H 8.426 8.426 9.011 -0.585 RESID 69 (G): N 107.148 107.148 106.461 0.687 RESID 69 (G): CA 47.471 47.471 46.295 1.176 RESID 69 (G): H 9.303 9.303 7.677 1.626 RESID 70 (A): N 122.039 122.039 123.714 -1.675 RESID 70 (A): HA 4.298 4.298 4.109 0.189 RESID 70 (A): CA 55.008 55.008 54.261 0.746 RESID 70 (A): CB 19.073 19.073 18.406 0.667 RESID 70 (A): H 7.755 7.755 8.435 -0.680 RESID 71 (A): N 122.840 122.840 120.079 2.761 RESID 71 (A): HA 3.983 3.983 4.296 -0.313 RESID 71 (A): CA 56.013 56.013 53.991 2.022 RESID 71 (A): CB 17.879 17.879 19.444 -1.565 RESID 71 (A): H 7.917 7.917 7.704 0.213 RESID 72 (V): N 117.746 117.746 119.809 -2.063 RESID 72 (V): HA 3.301 3.301 3.580 -0.279 RESID 72 (V): CA 66.486 66.486 65.460 1.026 RESID 72 (V): CB 31.930 31.930 31.203 0.727 RESID 72 (V): H 8.392 8.392 7.521 0.871 RESID 73 (D): N 118.392 118.392 118.917 -0.525 RESID 73 (D): HA 4.314 4.314 4.336 -0.022 RESID 73 (D): CA 57.597 57.597 57.236 0.361 RESID 73 (D): CB 40.059 40.059 41.046 -0.987 RESID 73 (D): H 8.645 8.645 8.410 0.235 RESID 74 (Y): N 121.820 121.820 120.289 1.531 RESID 74 (Y): HA 3.899 3.899 4.406 -0.507 RESID 74 (Y): CA 62.369 62.369 61.306 1.063 RESID 74 (Y): CB 38.290 38.290 39.624 -1.334 RESID 74 (Y): H 8.072 8.072 7.687 0.385 RESID 75 (I): N 120.879 120.879 119.149 1.730 RESID 75 (I): HA 3.418 3.418 3.604 -0.186 RESID 75 (I): CA 63.464 63.464 63.873 -0.409 RESID 75 (I): CB 36.323 36.323 36.466 -0.143 RESID 75 (I): H 8.067 8.067 8.638 -0.571 RESID 76 (V): N 119.356 119.356 119.744 -0.388 RESID 76 (V): HA 3.598 3.598 3.659 -0.061 RESID 76 (V): CA 66.145 66.145 66.224 -0.079 RESID 76 (V): CB 31.861 31.861 31.350 0.511 RESID 76 (V): H 8.681 8.681 8.294 0.387 RESID 77 (S): N 113.582 113.582 113.659 -0.077 RESID 77 (S): HA 4.280 4.280 4.136 0.144 RESID 77 (S): CA 60.976 60.976 60.852 0.124 RESID 77 (S): CB 63.696 63.696 63.069 0.627 RESID 77 (S): H 7.846 7.846 7.760 0.086 RESID 78 (N): N 118.061 118.061 117.123 0.938 RESID 78 (N): HA 4.728 4.728 4.562 0.166 RESID 78 (N): CA 54.727 54.727 53.734 0.993 RESID 78 (N): CB 39.142 39.142 39.252 -0.110 RESID 78 (N): H 7.801 7.801 7.819 -0.018 N HA C CA CB H RESID 3 (R): 0.534 -0.258 ----- 1.455 -0.626 0.302 RESID 4 (E): -3.267 -0.031 ----- 0.751 0.334 0.621 RESID 5 (E): 0.638 -0.112 ----- -0.163 0.948 -0.737 RESID 6 (V): 1.453 0.247 ----- 0.849 0.054 0.213 RESID 7 (L): 0.652 0.023 ----- 0.823 -0.448 0.672 RESID 8 (Q): -2.255 0.216 ----- -0.174 0.236 -0.761 RESID 9 (K): -0.997 0.201 ----- 0.159 1.472 -0.331 RESID 10 (V): 1.998 0.076 ----- 0.803 -0.188 0.971 RESID 11 (A): 1.661 -0.056 ----- 1.003 -0.323 1.320 RESID 12 (K): -2.478 -0.089 ----- -0.027 -0.660 -0.588 RESID 13 (I): 1.581 0.173 ----- 0.512 0.855 -0.679 RESID 14 (I): 1.494 -0.005 ----- -1.505 -1.894 0.796 RESID 15 (S): 1.109 0.250 ----- 0.712 0.758 0.069 RESID 16 (N): 0.324 0.079 ----- -0.803 0.905 -0.640 RESID 17 (H): -2.825 0.009 ----- -1.473 0.942 -0.309 RESID 18 (F): 0.035 0.282 ----- -1.123 1.244 0.263 RESID 19 (D): 1.471 0.006 ----- 0.174 -1.613 -0.041 RESID 20 (I): 0.197 0.224 ----- -0.822 0.696 0.045 RESID 21 (E): -0.232 -0.029 ----- 0.761 0.406 -0.458 RESID 22 (A): -3.261 -0.259 ----- 1.402 -1.045 0.523 RESID 23 (D): -3.954 -0.230 ----- 0.111 -1.086 -0.059 RESID 24 (Q): -1.733 0.115 ----- -1.441 -0.158 0.363 RESID 25 (V): 4.061 -0.196 ----- 1.501 1.056 -0.471 RESID 26 (T): -2.896 0.115 ----- 0.119 1.188 -0.818 RESID 27 (D): -4.538 -0.457 ----- 0.230 1.540 -0.120 RESID 28 (Q): -3.373 -0.249 ----- 1.200 -0.467 0.353 RESID 29 (L): 0.301 -0.458 ----- 3.109 -0.427 -0.387 RESID 30 (N): 6.736 0.450 ----- -0.663 1.206 1.396 RESID 31 (I): -0.851 -0.374 ----- 0.321 0.262 -0.346 RESID 32 (K): -1.461 0.300 ----- -0.297 0.679 0.553 RESID 33 (D): -0.805 -0.050 ----- 0.378 0.178 0.607 RESID 34 (D): -3.898 0.426 ----- 0.383 0.638 0.284 RESID 35 (L): -2.621 0.187 ----- -1.459 -1.247 -1.219 RESID 36 (N): 0.126 0.096 ----- 0.082 0.013 -0.203 RESID 37 (A): -1.141 0.023 ----- 0.280 2.006 0.318 RESID 38 (D): -0.551 0.199 ----- -1.398 0.337 -0.338 RESID 39 (S): -1.695 -0.211 ----- 2.139 ----- 0.419 RESID 40 (I): 0.361 0.027 ----- 0.885 0.685 -0.321 RESID 41 (S): 3.056 0.407 ----- 0.686 0.839 0.043 RESID 42 (V): -0.838 -0.153 ----- 1.451 -0.126 0.413 RESID 43 (M): 2.248 0.027 ----- 0.822 -0.211 -0.162 RESID 44 (E): 0.238 -0.166 ----- 0.692 -0.173 0.767 RESID 45 (F): 1.588 -0.452 ----- -0.553 0.552 0.038 RESID 46 (V): 2.193 -0.758 ----- 2.306 -0.245 -0.198 RESID 47 (L): -2.546 0.143 ----- 0.131 -0.621 0.447 RESID 48 (E): 0.413 0.338 ----- 0.564 -0.330 -0.418 RESID 49 (L): -0.037 0.743 ----- 1.105 0.469 0.157 RESID 50 (E): -0.626 -0.060 ----- 0.663 0.842 0.472 RESID 51 (D): -1.734 -0.047 ----- 0.665 0.705 -0.027 RESID 52 (E): -1.173 0.039 ----- 0.262 0.387 0.572 RESID 53 (F): -3.357 0.247 ----- 1.315 0.308 0.624 RESID 54 (G): 4.460 ----- ----- 1.919 ----- 0.015 RESID 55 (T): -1.287 0.027 ----- -0.936 -0.548 -0.245 RESID 56 (E): -0.833 -0.221 ----- 0.766 0.447 -0.339 RESID 57 (I): 1.013 -0.362 ----- 0.381 -0.441 1.086 RESID 58 (S): 4.030 0.081 ----- -0.516 0.586 0.729 RESID 59 (D): 1.028 -0.235 ----- 1.195 -1.306 0.195 RESID 60 (E): 0.998 -0.052 ----- 0.835 0.361 0.235 RESID 61 (D): -1.890 0.112 ----- 0.376 0.979 -0.592 RESID 62 (A): 3.821 -0.344 ----- 1.073 -0.238 0.994 RESID 63 (E): -0.900 -0.208 ----- 0.467 -0.388 -0.298 RESID 64 (K): -2.984 -0.000 ----- -0.936 -0.895 -0.602 RESID 65 (I): 2.393 -0.041 ----- -0.667 1.396 -0.915 RESID 66 (E): 0.478 -0.211 ----- 1.651 0.328 -0.486 RESID 67 (T): -1.990 0.899 ----- -0.890 1.342 -0.114 RESID 68 (V): -0.021 -0.225 ----- 1.020 0.315 -0.585 RESID 69 (G): 0.687 ----- ----- 1.176 ----- 1.626 RESID 70 (A): -1.675 0.189 ----- 0.746 0.667 -0.680 RESID 71 (A): 2.761 -0.313 ----- 2.022 -1.565 0.213 RESID 72 (V): -2.063 -0.279 ----- 1.026 0.727 0.871 RESID 73 (D): -0.525 -0.022 ----- 0.361 -0.987 0.235 RESID 74 (Y): 1.531 -0.507 ----- 1.063 -1.334 0.385 RESID 75 (I): 1.730 -0.186 ----- -0.409 -0.143 -0.571 RESID 76 (V): -0.388 -0.061 ----- -0.079 0.511 0.387 RESID 77 (S): -0.077 0.144 ----- 0.124 0.627 0.086 RESID 78 (N): 0.938 0.166 ----- 0.993 -0.110 -0.018 DATA CS_STAT_INFO N RMS: 2.156 ppm Count: 77 Average Difference: 0.132 +/- 2.166 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 79 Average Difference: -0.001 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 77 Average Difference: -0.414 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 74 Average Difference: -0.169 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 77 Average Difference: -0.085 +/- 0.584 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 114.089 0.912 RESID 2 (T): HA 4.526 4.526 4.485 0.041 RESID 2 (T): CA 60.675 60.675 60.676 -0.001 RESID 2 (T): CB 72.146 72.146 70.231 1.915 RESID 2 (T): H 9.030 9.030 7.796 1.234 RESID 3 (R): N 121.859 121.859 121.382 0.477 RESID 3 (R): HA 3.637 3.637 3.898 -0.261 RESID 3 (R): CA 60.732 60.732 59.324 1.408 RESID 3 (R): CB 29.347 29.347 29.940 -0.593 RESID 3 (R): H 9.059 9.059 8.763 0.296 RESID 4 (E): N 117.138 117.138 120.242 -3.104 RESID 4 (E): HA 3.974 3.974 4.041 -0.067 RESID 4 (E): CA 60.239 60.239 59.834 0.404 RESID 4 (E): CB 29.380 29.380 29.004 0.376 RESID 4 (E): H 8.711 8.711 8.178 0.533 RESID 5 (E): N 120.237 120.237 118.372 1.865 RESID 5 (E): HA 4.056 4.056 4.083 -0.027 RESID 5 (E): CA 59.592 59.592 59.256 0.336 RESID 5 (E): CB 30.197 30.197 28.973 1.224 RESID 5 (E): H 7.701 7.701 8.534 -0.833 RESID 6 (V): N 121.083 121.083 119.604 1.479 RESID 6 (V): HA 3.734 3.734 3.436 0.298 RESID 6 (V): CA 67.696 67.696 65.292 2.404 RESID 6 (V): CB 31.300 31.300 30.454 0.846 RESID 6 (V): H 8.121 8.121 8.017 0.104 RESID 7 (L): N 121.074 121.074 120.976 0.098 RESID 7 (L): HA 3.940 3.940 3.912 0.028 RESID 7 (L): CA 58.970 58.970 58.193 0.777 RESID 7 (L): CB 41.053 41.053 41.459 -0.406 RESID 7 (L): H 8.868 8.868 8.281 0.587 RESID 8 (Q): N 116.719 116.719 118.700 -1.981 RESID 8 (Q): HA 4.045 4.045 3.887 0.158 RESID 8 (Q): CA 59.336 59.336 59.580 -0.244 RESID 8 (Q): CB 28.779 28.779 28.401 0.378 RESID 8 (Q): H 7.951 7.951 8.707 -0.756 RESID 9 (K): N 119.603 119.603 120.463 -0.860 RESID 9 (K): HA 4.178 4.178 4.053 0.125 RESID 9 (K): CA 59.793 59.793 59.442 0.351 RESID 9 (K): CB 33.575 33.575 32.045 1.530 RESID 9 (K): H 7.762 7.762 8.145 -0.383 RESID 10 (V): N 121.142 121.142 119.222 1.920 RESID 10 (V): HA 3.716 3.716 3.689 0.027 RESID 10 (V): CA 67.706 67.706 67.340 0.366 RESID 10 (V): CB 31.544 31.544 31.625 -0.081 RESID 10 (V): H 9.283 9.283 8.327 0.956 RESID 11 (A): N 122.653 122.653 120.991 1.662 RESID 11 (A): HA 3.979 3.979 3.997 -0.018 RESID 11 (A): CA 56.217 56.217 55.241 0.976 RESID 11 (A): CB 17.867 17.867 18.195 -0.328 RESID 11 (A): H 9.354 9.354 8.007 1.347 RESID 12 (K): N 117.599 117.599 120.444 -2.845 RESID 12 (K): HA 4.037 4.037 4.225 -0.188 RESID 12 (K): CA 59.282 59.282 59.080 0.202 RESID 12 (K): CB 32.022 32.022 32.808 -0.786 RESID 12 (K): H 7.459 7.459 8.051 -0.592 RESID 13 (I): N 121.205 121.205 119.856 1.349 RESID 13 (I): HA 3.929 3.929 3.714 0.215 RESID 13 (I): CA 66.132 66.132 65.352 0.780 RESID 13 (I): CB 38.785 38.785 37.928 0.857 RESID 13 (I): H 7.908 7.908 8.547 -0.639 RESID 14 (I): N 121.498 121.498 119.713 1.785 RESID 14 (I): HA 3.885 3.885 3.942 -0.057 RESID 14 (I): CA 64.169 64.169 65.464 -1.295 RESID 14 (I): CB 36.055 36.055 37.906 -1.851 RESID 14 (I): H 9.178 9.178 8.318 0.860 RESID 15 (S): N 115.799 115.799 115.605 0.194 RESID 15 (S): HA 4.658 4.658 4.339 0.319 RESID 15 (S): CA 61.294 61.294 61.214 0.080 RESID 15 (S): CB 63.906 63.906 63.055 0.851 RESID 15 (S): H 8.297 8.297 8.134 0.163 RESID 16 (N): N 118.370 118.370 118.031 0.339 RESID 16 (N): HA 4.805 4.805 4.699 0.106 RESID 16 (N): CA 54.562 54.562 55.276 -0.714 RESID 16 (N): CB 39.930 39.930 39.217 0.713 RESID 16 (N): H 7.401 7.401 8.144 -0.743 RESID 17 (H): N 115.522 115.522 118.561 -3.039 RESID 17 (H): HA 4.354 4.354 4.376 -0.022 RESID 17 (H): CA 57.164 57.164 58.816 -1.652 RESID 17 (H): CB 31.465 31.465 30.611 0.854 RESID 17 (H): H 7.849 7.849 8.048 -0.199 RESID 18 (F): N 117.284 117.284 117.243 0.041 RESID 18 (F): HA 4.960 4.960 4.654 0.306 RESID 18 (F): CA 56.635 56.635 57.614 -0.979 RESID 18 (F): CB 41.815 41.815 40.407 1.408 RESID 18 (F): H 8.434 8.434 8.218 0.216 RESID 19 (D): N 120.589 120.589 119.109 1.480 RESID 19 (D): HA 4.732 4.732 4.728 0.004 RESID 19 (D): CA 54.196 54.196 53.923 0.273 RESID 19 (D): CB 38.993 38.993 40.427 -1.434 RESID 19 (D): H 8.615 8.615 8.658 -0.043 RESID 20 (I): N 121.099 121.099 120.853 0.246 RESID 20 (I): HA 4.411 4.411 4.130 0.281 RESID 20 (I): CA 60.044 60.044 60.991 -0.947 RESID 20 (I): CB 40.521 40.521 39.411 1.110 RESID 20 (I): H 7.937 7.937 7.884 0.053 RESID 21 (E): N 125.091 125.091 124.249 0.842 RESID 21 (E): HA 4.388 4.388 4.440 -0.052 RESID 21 (E): CA 56.847 56.847 55.728 1.119 RESID 21 (E): CB 30.645 30.645 30.407 0.238 RESID 21 (E): H 8.191 8.191 8.716 -0.525 RESID 22 (A): N 125.431 125.431 129.238 -3.807 RESID 22 (A): HA 3.891 3.891 4.125 -0.234 RESID 22 (A): CA 56.073 56.073 54.687 1.386 RESID 22 (A): CB 18.004 18.004 18.802 -0.798 RESID 22 (A): H 9.011 9.011 8.897 0.114 RESID 23 (D): N 113.394 113.394 116.824 -3.430 RESID 23 (D): HA 4.388 4.388 4.576 -0.188 RESID 23 (D): CA 55.718 55.718 55.365 0.352 RESID 23 (D): CB 40.072 40.072 40.946 -0.874 RESID 23 (D): H 8.452 8.452 8.404 0.048 RESID 24 (Q): N 116.571 116.571 118.178 -1.607 RESID 24 (Q): HA 4.319 4.319 4.229 0.090 RESID 24 (Q): CA 55.293 55.293 56.830 -1.537 RESID 24 (Q): CB 29.495 29.495 29.789 -0.294 RESID 24 (Q): H 7.805 7.805 7.403 0.402 RESID 25 (V): N 121.068 121.068 116.712 4.356 RESID 25 (V): HA 3.603 3.603 3.770 -0.167 RESID 25 (V): CA 64.923 64.923 62.970 1.953 RESID 25 (V): CB 31.708 31.708 30.719 0.989 RESID 25 (V): H 7.416 7.416 7.867 -0.451 RESID 26 (T): N 116.219 116.219 119.935 -3.716 RESID 26 (T): HA 4.740 4.740 4.455 0.285 RESID 26 (T): CA 58.834 58.834 59.945 -1.111 RESID 26 (T): CB 72.672 72.672 72.370 0.302 RESID 26 (T): H 6.819 6.819 7.688 -0.869 RESID 27 (D): N 117.482 117.482 123.386 -5.904 RESID 27 (D): HA 4.018 4.018 4.504 -0.486 RESID 27 (D): CA 56.643 56.643 56.330 0.313 RESID 27 (D): CB 41.696 41.696 40.839 0.857 RESID 27 (D): H 8.717 8.717 8.831 -0.114 RESID 28 (Q): N 114.554 114.554 117.043 -2.489 RESID 28 (Q): HA 4.164 4.164 4.368 -0.204 RESID 28 (Q): CA 56.556 56.556 55.258 1.298 RESID 28 (Q): CB 28.919 28.919 29.381 -0.462 RESID 28 (Q): H 7.781 7.781 7.471 0.310 RESID 29 (L): N 121.505 121.505 121.186 0.319 RESID 29 (L): HA 3.992 3.992 4.471 -0.479 RESID 29 (L): CA 56.911 56.911 53.834 3.076 RESID 29 (L): CB 42.095 42.095 42.534 -0.439 RESID 29 (L): H 7.133 7.133 7.518 -0.385 RESID 30 (N): N 127.369 127.369 120.516 6.853 RESID 30 (N): HA 4.972 4.972 4.531 0.441 RESID 30 (N): CA 52.906 52.906 53.474 -0.568 RESID 30 (N): CB 40.703 40.703 39.497 1.206 RESID 30 (N): H 9.634 9.634 8.253 1.381 RESID 31 (I): N 125.769 125.769 126.513 -0.744 RESID 31 (I): HA 3.123 3.123 3.557 -0.434 RESID 31 (I): CA 65.078 65.078 64.875 0.203 RESID 31 (I): CB 37.818 37.818 37.700 0.118 RESID 31 (I): H 8.245 8.245 8.794 -0.549 RESID 32 (K): N 117.526 117.526 119.249 -1.723 RESID 32 (K): HA 4.083 4.083 3.781 0.302 RESID 32 (K): CA 59.430 59.430 59.783 -0.353 RESID 32 (K): CB 32.632 32.632 31.892 0.740 RESID 32 (K): H 8.087 8.087 7.960 0.127 RESID 33 (D): N 117.165 117.165 117.178 -0.013 RESID 33 (D): HA 4.485 4.485 4.460 0.025 RESID 33 (D): CA 56.442 56.442 56.610 -0.168 RESID 33 (D): CB 41.081 41.081 41.177 -0.096 RESID 33 (D): H 8.411 8.411 7.723 0.688 RESID 34 (D): N 115.976 115.976 119.873 -3.897 RESID 34 (D): HA 4.779 4.779 4.398 0.381 RESID 34 (D): CA 56.825 56.825 56.664 0.161 RESID 34 (D): CB 41.631 41.631 40.857 0.774 RESID 34 (D): H 8.419 8.419 8.106 0.313 RESID 35 (L): N 114.532 114.532 117.148 -2.616 RESID 35 (L): HA 4.455 4.455 4.307 0.148 RESID 35 (L): CA 53.991 53.991 55.470 -1.479 RESID 35 (L): CB 40.522 40.522 42.047 -1.524 RESID 35 (L): H 6.650 6.650 7.922 -1.272 RESID 36 (N): N 114.878 114.878 114.492 0.386 RESID 36 (N): HA 4.533 4.533 4.463 0.070 RESID 36 (N): CA 54.018 54.018 53.749 0.269 RESID 36 (N): CB 37.197 37.197 37.369 -0.172 RESID 36 (N): H 7.237 7.237 7.429 -0.192 RESID 37 (A): N 119.952 119.952 119.881 0.071 RESID 37 (A): HA 4.389 4.389 4.316 0.072 RESID 37 (A): CA 53.633 53.633 53.323 0.310 RESID 37 (A): CB 21.874 21.874 19.623 2.251 RESID 37 (A): H 7.625 7.625 7.503 0.122 RESID 38 (D): N 121.225 121.225 122.769 -1.544 RESID 38 (D): HA 4.784 4.784 4.584 0.200 RESID 38 (D): CA 52.822 52.822 54.859 -2.037 RESID 38 (D): CB 41.926 41.926 42.127 -0.201 RESID 38 (D): H 8.186 8.186 8.748 -0.562 RESID 39 (S): N 113.722 113.722 115.502 -1.780 RESID 39 (S): HA 4.138 4.138 4.298 -0.160 RESID 39 (S): CA 63.220 63.220 60.830 2.390 RESID 39 (S): H 8.919 8.919 8.469 0.450 RESID 40 (I): N 123.493 123.493 122.774 0.719 RESID 40 (I): HA 3.904 3.904 3.772 0.132 RESID 40 (I): CA 64.350 64.350 64.332 0.018 RESID 40 (I): CB 37.141 37.141 36.450 0.691 RESID 40 (I): H 7.844 7.844 7.933 -0.089 RESID 41 (S): N 117.881 117.881 115.519 2.362 RESID 41 (S): HA 4.398 4.398 3.913 0.485 RESID 41 (S): CA 62.204 62.204 61.421 0.783 RESID 41 (S): CB 63.445 63.445 62.151 1.294 RESID 41 (S): H 8.381 8.381 8.461 -0.080 RESID 42 (V): N 121.117 121.117 121.889 -0.772 RESID 42 (V): HA 3.737 3.737 3.901 -0.164 RESID 42 (V): CA 67.910 67.910 66.369 1.541 RESID 42 (V): CB 31.642 31.642 31.073 0.569 RESID 42 (V): H 8.336 8.336 8.016 0.320 RESID 43 (M): N 119.377 119.377 117.455 1.922 RESID 43 (M): HA 4.187 4.187 4.157 0.030 RESID 43 (M): CA 58.827 58.827 58.076 0.751 RESID 43 (M): CB 31.892 31.892 32.113 -0.221 RESID 43 (M): H 7.739 7.739 7.961 -0.222 RESID 44 (E): N 118.457 118.457 118.171 0.286 RESID 44 (E): HA 3.946 3.946 4.122 -0.176 RESID 44 (E): CA 59.754 59.754 58.894 0.860 RESID 44 (E): CB 29.654 29.654 29.711 -0.057 RESID 44 (E): H 8.448 8.448 7.636 0.812 RESID 45 (F): N 121.629 121.629 119.304 2.325 RESID 45 (F): HA 3.920 3.920 4.413 -0.493 RESID 45 (F): CA 61.060 61.060 60.965 0.095 RESID 45 (F): CB 38.863 38.863 38.283 0.580 RESID 45 (F): H 8.044 8.044 8.207 -0.163 RESID 46 (V): N 120.564 120.564 118.368 2.196 RESID 46 (V): HA 2.997 2.997 3.821 -0.824 RESID 46 (V): CA 67.527 67.527 65.537 1.990 RESID 46 (V): CB 31.529 31.529 31.989 -0.460 RESID 46 (V): H 8.351 8.351 8.493 -0.142 RESID 47 (L): N 118.809 118.809 121.454 -2.645 RESID 47 (L): HA 4.196 4.196 4.027 0.169 RESID 47 (L): CA 58.312 58.312 58.380 -0.068 RESID 47 (L): CB 41.665 41.665 42.019 -0.354 RESID 47 (L): H 8.093 8.093 7.668 0.425 RESID 48 (E): N 119.870 119.870 119.867 0.003 RESID 48 (E): HA 4.231 4.231 3.876 0.355 RESID 48 (E): CA 59.855 59.855 59.489 0.366 RESID 48 (E): CB 28.790 28.790 29.012 -0.222 RESID 48 (E): H 7.700 7.700 8.206 -0.506 RESID 49 (L): N 120.332 120.332 119.484 0.848 RESID 49 (L): HA 3.991 3.991 3.344 0.647 RESID 49 (L): CA 58.728 58.728 57.376 1.352 RESID 49 (L): CB 42.362 42.362 41.705 0.657 RESID 49 (L): H 8.131 8.131 7.715 0.416 RESID 50 (E): N 117.635 117.635 119.955 -2.320 RESID 50 (E): HA 3.965 3.965 4.187 -0.222 RESID 50 (E): CA 59.885 59.885 59.065 0.820 RESID 50 (E): CB 29.781 29.781 29.578 0.203 RESID 50 (E): H 8.326 8.326 7.619 0.707 RESID 51 (D): N 118.717 118.717 119.766 -1.049 RESID 51 (D): HA 4.408 4.408 4.468 -0.060 RESID 51 (D): CA 56.975 56.975 56.551 0.424 RESID 51 (D): CB 41.617 41.617 41.106 0.511 RESID 51 (D): H 7.958 7.958 8.177 -0.219 RESID 52 (E): N 118.793 118.793 118.331 0.462 RESID 52 (E): HA 3.987 3.987 3.983 0.004 RESID 52 (E): CA 59.346 59.346 58.373 0.973 RESID 52 (E): CB 29.832 29.832 29.446 0.386 RESID 52 (E): H 8.619 8.619 8.290 0.329 RESID 53 (F): N 112.017 112.017 115.826 -3.809 RESID 53 (F): HA 4.620 4.620 4.431 0.189 RESID 53 (F): CA 59.090 59.090 57.468 1.623 RESID 53 (F): CB 39.471 39.471 39.341 0.130 RESID 53 (F): H 8.040 8.040 7.181 0.859 RESID 54 (G): N 111.599 111.599 107.697 3.902 RESID 54 (G): CA 47.380 47.380 45.344 2.036 RESID 54 (G): H 7.902 7.902 7.811 0.091 RESID 55 (T): N 113.034 113.034 113.521 -0.487 RESID 55 (T): HA 4.631 4.631 4.528 0.103 RESID 55 (T): CA 59.672 59.672 60.263 -0.591 RESID 55 (T): CB 70.866 70.866 70.944 -0.077 RESID 55 (T): H 7.652 7.652 7.804 -0.152 RESID 56 (E): N 124.034 124.034 126.166 -2.132 RESID 56 (E): HA 4.368 4.368 4.784 -0.416 RESID 56 (E): CA 56.035 56.035 55.883 0.152 RESID 56 (E): CB 31.008 31.008 30.468 0.540 RESID 56 (E): H 8.237 8.237 8.714 -0.477 RESID 57 (I): N 128.249 128.249 129.258 -1.009 RESID 57 (I): HA 4.214 4.214 4.608 -0.394 RESID 57 (I): CA 60.964 60.964 60.857 0.107 RESID 57 (I): CB 38.672 38.672 38.950 -0.278 RESID 57 (I): H 9.623 9.623 8.971 0.652 RESID 58 (S): N 126.591 126.591 123.900 2.691 RESID 58 (S): HA 4.432 4.432 4.359 0.073 RESID 58 (S): CA 58.130 58.130 58.572 -0.442 RESID 58 (S): CB 64.660 64.660 63.794 0.866 RESID 58 (S): H 9.295 9.295 9.062 0.233 RESID 59 (D): N 122.348 122.348 119.854 2.494 RESID 59 (D): HA 4.246 4.246 4.549 -0.303 RESID 59 (D): CA 58.093 58.093 55.953 2.140 RESID 59 (D): CB 39.810 39.810 40.889 -1.079 RESID 59 (D): H 8.899 8.899 8.838 0.061 RESID 60 (E): N 118.382 118.382 119.225 -0.843 RESID 60 (E): HA 4.020 4.020 4.084 -0.064 RESID 60 (E): CA 59.385 59.385 58.986 0.399 RESID 60 (E): CB 29.555 29.555 29.579 -0.024 RESID 60 (E): H 8.554 8.554 8.555 -0.001 RESID 61 (D): N 119.970 119.970 120.153 -0.183 RESID 61 (D): HA 4.419 4.419 4.345 0.074 RESID 61 (D): CA 56.888 56.888 56.328 0.561 RESID 61 (D): CB 41.119 41.119 39.686 1.433 RESID 61 (D): H 7.746 7.746 8.585 -0.839 RESID 62 (A): N 122.725 122.725 121.571 1.154 RESID 62 (A): HA 3.653 3.653 3.916 -0.263 RESID 62 (A): CA 55.165 55.165 54.420 0.745 RESID 62 (A): CB 18.429 18.429 18.276 0.153 RESID 62 (A): H 8.465 8.465 7.626 0.839 RESID 63 (E): N 114.767 114.767 115.903 -1.136 RESID 63 (E): HA 3.989 3.989 4.423 -0.434 RESID 63 (E): CA 58.852 58.852 57.642 1.210 RESID 63 (E): CB 29.829 29.829 30.692 -0.863 RESID 63 (E): H 7.447 7.447 7.819 -0.372 RESID 64 (K): N 115.365 115.365 117.655 -2.290 RESID 64 (K): HA 4.303 4.303 4.336 -0.033 RESID 64 (K): CA 56.480 56.480 56.144 0.336 RESID 64 (K): CB 32.944 32.944 31.456 1.488 RESID 64 (K): H 7.212 7.212 7.805 -0.593 RESID 65 (I): N 119.443 119.443 111.500 7.943 RESID 65 (I): HA 3.941 3.941 4.555 -0.614 RESID 65 (I): CA 61.376 61.376 60.536 0.840 RESID 65 (I): CB 36.920 36.920 38.605 -1.685 RESID 65 (I): H 7.278 7.278 7.203 0.075 RESID 66 (E): N 121.135 121.135 120.545 0.590 RESID 66 (E): HA 4.362 4.362 4.401 -0.039 RESID 66 (E): CA 57.157 57.157 56.841 0.316 RESID 66 (E): CB 31.560 31.560 30.030 1.530 RESID 66 (E): H 7.991 7.991 8.370 -0.379 RESID 67 (T): N 106.492 106.492 109.538 -3.046 RESID 67 (T): HA 5.437 5.437 4.348 1.089 RESID 67 (T): CA 58.353 58.353 60.093 -1.740 RESID 67 (T): CB 72.869 72.869 70.909 1.960 RESID 67 (T): H 7.221 7.221 7.399 -0.178 RESID 68 (V): N 121.769 121.769 121.136 0.633 RESID 68 (V): HA 3.394 3.394 3.608 -0.214 RESID 68 (V): CA 67.329 67.329 66.918 0.411 RESID 68 (V): CB 31.346 31.346 31.465 -0.119 RESID 68 (V): H 8.426 8.426 8.999 -0.573 RESID 69 (G): N 107.148 107.148 106.012 1.136 RESID 69 (G): CA 47.471 47.471 46.316 1.155 RESID 69 (G): H 9.303 9.303 7.687 1.616 RESID 70 (A): N 122.039 122.039 124.049 -2.010 RESID 70 (A): HA 4.298 4.298 4.086 0.212 RESID 70 (A): CA 55.008 55.008 54.382 0.626 RESID 70 (A): CB 19.073 19.073 18.297 0.777 RESID 70 (A): H 7.755 7.755 8.544 -0.789 RESID 71 (A): N 122.840 122.840 122.096 0.744 RESID 71 (A): HA 3.983 3.983 4.302 -0.319 RESID 71 (A): CA 56.013 56.013 54.245 1.768 RESID 71 (A): CB 17.879 17.879 18.981 -1.102 RESID 71 (A): H 7.917 7.917 7.925 -0.008 RESID 72 (V): N 117.746 117.746 120.086 -2.340 RESID 72 (V): HA 3.301 3.301 3.616 -0.315 RESID 72 (V): CA 66.486 66.486 65.404 1.082 RESID 72 (V): CB 31.930 31.930 31.172 0.759 RESID 72 (V): H 8.392 8.392 7.526 0.866 RESID 73 (D): N 118.392 118.392 118.705 -0.313 RESID 73 (D): HA 4.314 4.314 4.339 -0.025 RESID 73 (D): CA 57.597 57.597 57.396 0.201 RESID 73 (D): CB 40.059 40.059 41.030 -0.971 RESID 73 (D): H 8.645 8.645 8.418 0.227 RESID 74 (Y): N 121.820 121.820 121.019 0.801 RESID 74 (Y): HA 3.899 3.899 4.303 -0.404 RESID 74 (Y): CA 62.369 62.369 61.185 1.184 RESID 74 (Y): CB 38.290 38.290 39.577 -1.287 RESID 74 (Y): H 8.072 8.072 7.726 0.346 RESID 75 (I): N 120.879 120.879 119.442 1.437 RESID 75 (I): HA 3.418 3.418 3.644 -0.226 RESID 75 (I): CA 63.464 63.464 63.755 -0.291 RESID 75 (I): CB 36.323 36.323 36.262 0.061 RESID 75 (I): H 8.067 8.067 8.649 -0.582 RESID 76 (V): N 119.356 119.356 119.472 -0.116 RESID 76 (V): HA 3.598 3.598 3.668 -0.070 RESID 76 (V): CA 66.145 66.145 66.144 0.000 RESID 76 (V): CB 31.861 31.861 31.424 0.437 RESID 76 (V): H 8.681 8.681 8.351 0.330 RESID 77 (S): N 113.582 113.582 113.863 -0.281 RESID 77 (S): HA 4.280 4.280 4.136 0.144 RESID 77 (S): CA 60.976 60.976 60.849 0.127 RESID 77 (S): CB 63.696 63.696 63.152 0.544 RESID 77 (S): H 7.846 7.846 7.774 0.072 RESID 78 (N): N 118.061 118.061 117.615 0.446 RESID 78 (N): HA 4.728 4.728 4.563 0.165 RESID 78 (N): CA 54.727 54.727 54.561 0.166 RESID 78 (N): CB 39.142 39.142 39.551 -0.409 RESID 78 (N): H 7.801 7.801 8.074 -0.273 N HA C CA CB H RESID 3 (R): 0.477 -0.261 ----- 1.408 -0.593 0.296 RESID 4 (E): -3.104 -0.067 ----- 0.404 0.376 0.533 RESID 5 (E): 1.865 -0.027 ----- 0.336 1.224 -0.833 RESID 6 (V): 1.479 0.298 ----- 2.404 0.846 0.104 RESID 7 (L): 0.098 0.028 ----- 0.777 -0.406 0.587 RESID 8 (Q): -1.981 0.158 ----- -0.244 0.378 -0.756 RESID 9 (K): -0.860 0.125 ----- 0.351 1.530 -0.383 RESID 10 (V): 1.920 0.027 ----- 0.366 -0.081 0.956 RESID 11 (A): 1.662 -0.018 ----- 0.976 -0.328 1.347 RESID 12 (K): -2.845 -0.188 ----- 0.202 -0.786 -0.592 RESID 13 (I): 1.349 0.215 ----- 0.780 0.857 -0.639 RESID 14 (I): 1.785 -0.057 ----- -1.295 -1.851 0.860 RESID 15 (S): 0.194 0.319 ----- 0.080 0.851 0.163 RESID 16 (N): 0.339 0.106 ----- -0.714 0.713 -0.743 RESID 17 (H): -3.039 -0.022 ----- -1.652 0.854 -0.199 RESID 18 (F): 0.041 0.306 ----- -0.979 1.408 0.216 RESID 19 (D): 1.480 0.004 ----- 0.273 -1.434 -0.043 RESID 20 (I): 0.246 0.281 ----- -0.947 1.110 0.053 RESID 21 (E): 0.842 -0.052 ----- 1.119 0.238 -0.525 RESID 22 (A): -3.807 -0.234 ----- 1.386 -0.798 0.114 RESID 23 (D): -3.430 -0.188 ----- 0.352 -0.874 0.048 RESID 24 (Q): -1.607 0.090 ----- -1.537 -0.294 0.402 RESID 25 (V): 4.356 -0.167 ----- 1.953 0.989 -0.451 RESID 26 (T): -3.716 0.285 ----- -1.111 0.302 -0.869 RESID 27 (D): -5.904 -0.486 ----- 0.313 0.857 -0.114 RESID 28 (Q): -2.489 -0.204 ----- 1.298 -0.462 0.310 RESID 29 (L): 0.319 -0.479 ----- 3.076 -0.439 -0.385 RESID 30 (N): 6.853 0.441 ----- -0.568 1.206 1.381 RESID 31 (I): -0.744 -0.434 ----- 0.203 0.118 -0.549 RESID 32 (K): -1.723 0.302 ----- -0.353 0.740 0.127 RESID 33 (D): -0.013 0.025 ----- -0.168 -0.096 0.688 RESID 34 (D): -3.897 0.381 ----- 0.161 0.774 0.313 RESID 35 (L): -2.616 0.148 ----- -1.479 -1.524 -1.272 RESID 36 (N): 0.386 0.070 ----- 0.269 -0.172 -0.192 RESID 37 (A): 0.071 0.072 ----- 0.310 2.251 0.122 RESID 38 (D): -1.544 0.200 ----- -2.037 -0.201 -0.562 RESID 39 (S): -1.780 -0.160 ----- 2.390 ----- 0.450 RESID 40 (I): 0.719 0.132 ----- 0.018 0.691 -0.089 RESID 41 (S): 2.362 0.485 ----- 0.783 1.294 -0.080 RESID 42 (V): -0.772 -0.164 ----- 1.541 0.569 0.320 RESID 43 (M): 1.922 0.030 ----- 0.751 -0.221 -0.222 RESID 44 (E): 0.286 -0.176 ----- 0.860 -0.057 0.812 RESID 45 (F): 2.325 -0.493 ----- 0.095 0.580 -0.163 RESID 46 (V): 2.196 -0.824 ----- 1.990 -0.460 -0.142 RESID 47 (L): -2.645 0.169 ----- -0.068 -0.354 0.425 RESID 48 (E): 0.003 0.355 ----- 0.366 -0.222 -0.506 RESID 49 (L): 0.848 0.647 ----- 1.352 0.657 0.416 RESID 50 (E): -2.320 -0.222 ----- 0.820 0.203 0.707 RESID 51 (D): -1.049 -0.060 ----- 0.424 0.511 -0.219 RESID 52 (E): 0.462 0.004 ----- 0.973 0.386 0.329 RESID 53 (F): -3.809 0.189 ----- 1.623 0.130 0.859 RESID 54 (G): 3.902 ----- ----- 2.036 ----- 0.091 RESID 55 (T): -0.487 0.103 ----- -0.591 -0.077 -0.152 RESID 56 (E): -2.132 -0.416 ----- 0.152 0.540 -0.477 RESID 57 (I): -1.009 -0.394 ----- 0.107 -0.278 0.652 RESID 58 (S): 2.691 0.073 ----- -0.442 0.866 0.233 RESID 59 (D): 2.494 -0.303 ----- 2.140 -1.079 0.061 RESID 60 (E): -0.843 -0.064 ----- 0.399 -0.024 -0.001 RESID 61 (D): -0.183 0.074 ----- 0.561 1.433 -0.839 RESID 62 (A): 1.154 -0.263 ----- 0.745 0.153 0.839 RESID 63 (E): -1.136 -0.434 ----- 1.210 -0.863 -0.372 RESID 64 (K): -2.290 -0.033 ----- 0.336 1.488 -0.593 RESID 65 (I): 7.943 -0.614 ----- 0.840 -1.685 0.075 RESID 66 (E): 0.590 -0.039 ----- 0.316 1.530 -0.379 RESID 67 (T): -3.046 1.089 ----- -1.740 1.960 -0.178 RESID 68 (V): 0.633 -0.214 ----- 0.411 -0.119 -0.573 RESID 69 (G): 1.136 ----- ----- 1.155 ----- 1.616 RESID 70 (A): -2.010 0.212 ----- 0.626 0.777 -0.789 RESID 71 (A): 0.744 -0.319 ----- 1.768 -1.102 -0.008 RESID 72 (V): -2.340 -0.315 ----- 1.082 0.759 0.866 RESID 73 (D): -0.313 -0.025 ----- 0.201 -0.971 0.227 RESID 74 (Y): 0.801 -0.404 ----- 1.184 -1.287 0.346 RESID 75 (I): 1.437 -0.226 ----- -0.291 0.061 -0.582 RESID 76 (V): -0.116 -0.070 ----- 0.000 0.437 0.330 RESID 77 (S): -0.281 0.144 ----- 0.127 0.544 0.072 RESID 78 (N): 0.446 0.165 ----- 0.166 -0.409 -0.273 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 77 Average Difference: 0.131 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 79 Average Difference: 0.012 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 77 Average Difference: -0.417 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 74 Average Difference: -0.210 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 77 Average Difference: -0.050 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.157 -0.156 RESID 2 (T): HA 4.526 4.526 4.543 -0.017 RESID 2 (T): CA 60.675 60.675 60.455 0.221 RESID 2 (T): CB 72.146 72.146 70.045 2.101 RESID 2 (T): H 9.030 9.030 7.945 1.085 RESID 3 (R): N 121.859 121.859 120.931 0.928 RESID 3 (R): HA 3.637 3.637 3.916 -0.279 RESID 3 (R): CA 60.732 60.732 59.221 1.511 RESID 3 (R): CB 29.347 29.347 29.971 -0.624 RESID 3 (R): H 9.059 9.059 8.790 0.269 RESID 4 (E): N 117.138 117.138 120.219 -3.081 RESID 4 (E): HA 3.974 3.974 3.996 -0.022 RESID 4 (E): CA 60.239 60.239 59.548 0.691 RESID 4 (E): CB 29.380 29.380 29.061 0.319 RESID 4 (E): H 8.711 8.711 8.133 0.578 RESID 5 (E): N 120.237 120.237 119.511 0.726 RESID 5 (E): HA 4.056 4.056 4.111 -0.055 RESID 5 (E): CA 59.592 59.592 59.266 0.326 RESID 5 (E): CB 30.197 30.197 29.040 1.157 RESID 5 (E): H 7.701 7.701 8.361 -0.660 RESID 6 (V): N 121.083 121.083 119.783 1.300 RESID 6 (V): HA 3.734 3.734 3.419 0.315 RESID 6 (V): CA 67.696 67.696 66.970 0.726 RESID 6 (V): CB 31.300 31.300 31.298 0.002 RESID 6 (V): H 8.121 8.121 7.852 0.269 RESID 7 (L): N 121.074 121.074 120.260 0.814 RESID 7 (L): HA 3.940 3.940 3.831 0.109 RESID 7 (L): CA 58.970 58.970 58.149 0.821 RESID 7 (L): CB 41.053 41.053 41.796 -0.743 RESID 7 (L): H 8.868 8.868 8.138 0.730 RESID 8 (Q): N 116.719 116.719 118.557 -1.838 RESID 8 (Q): HA 4.045 4.045 3.861 0.184 RESID 8 (Q): CA 59.336 59.336 59.466 -0.130 RESID 8 (Q): CB 28.779 28.779 28.559 0.220 RESID 8 (Q): H 7.951 7.951 8.709 -0.758 RESID 9 (K): N 119.603 119.603 120.704 -1.101 RESID 9 (K): HA 4.178 4.178 4.030 0.148 RESID 9 (K): CA 59.793 59.793 59.518 0.275 RESID 9 (K): CB 33.575 33.575 32.088 1.487 RESID 9 (K): H 7.762 7.762 8.225 -0.463 RESID 10 (V): N 121.142 121.142 119.164 1.978 RESID 10 (V): HA 3.716 3.716 3.624 0.092 RESID 10 (V): CA 67.706 67.706 66.928 0.778 RESID 10 (V): CB 31.544 31.544 31.750 -0.206 RESID 10 (V): H 9.283 9.283 8.315 0.968 RESID 11 (A): N 122.653 122.653 121.512 1.141 RESID 11 (A): HA 3.979 3.979 3.921 0.058 RESID 11 (A): CA 56.217 56.217 55.403 0.814 RESID 11 (A): CB 17.867 17.867 18.182 -0.315 RESID 11 (A): H 9.354 9.354 8.105 1.249 RESID 12 (K): N 117.599 117.599 119.714 -2.115 RESID 12 (K): HA 4.037 4.037 4.097 -0.060 RESID 12 (K): CA 59.282 59.282 59.375 -0.093 RESID 12 (K): CB 32.022 32.022 32.767 -0.745 RESID 12 (K): H 7.459 7.459 8.050 -0.591 RESID 13 (I): N 121.205 121.205 119.810 1.395 RESID 13 (I): HA 3.929 3.929 3.734 0.195 RESID 13 (I): CA 66.132 66.132 65.638 0.494 RESID 13 (I): CB 38.785 38.785 37.996 0.789 RESID 13 (I): H 7.908 7.908 8.628 -0.720 RESID 14 (I): N 121.498 121.498 118.902 2.596 RESID 14 (I): HA 3.885 3.885 3.931 -0.046 RESID 14 (I): CA 64.169 64.169 65.438 -1.269 RESID 14 (I): CB 36.055 36.055 37.791 -1.736 RESID 14 (I): H 9.178 9.178 8.301 0.877 RESID 15 (S): N 115.799 115.799 115.903 -0.104 RESID 15 (S): HA 4.658 4.658 4.353 0.305 RESID 15 (S): CA 61.294 61.294 61.456 -0.162 RESID 15 (S): CB 63.906 63.906 63.219 0.687 RESID 15 (S): H 8.297 8.297 8.270 0.027 RESID 16 (N): N 118.370 118.370 118.357 0.013 RESID 16 (N): HA 4.805 4.805 4.662 0.143 RESID 16 (N): CA 54.562 54.562 55.051 -0.489 RESID 16 (N): CB 39.930 39.930 39.002 0.928 RESID 16 (N): H 7.401 7.401 8.131 -0.730 RESID 17 (H): N 115.522 115.522 118.607 -3.085 RESID 17 (H): HA 4.354 4.354 4.377 -0.023 RESID 17 (H): CA 57.164 57.164 58.621 -1.457 RESID 17 (H): CB 31.465 31.465 30.553 0.912 RESID 17 (H): H 7.849 7.849 8.055 -0.206 RESID 18 (F): N 117.284 117.284 117.311 -0.027 RESID 18 (F): HA 4.960 4.960 4.645 0.315 RESID 18 (F): CA 56.635 56.635 57.621 -0.986 RESID 18 (F): CB 41.815 41.815 40.475 1.340 RESID 18 (F): H 8.434 8.434 8.043 0.391 RESID 19 (D): N 120.589 120.589 118.815 1.774 RESID 19 (D): HA 4.732 4.732 4.708 0.024 RESID 19 (D): CA 54.196 54.196 54.135 0.061 RESID 19 (D): CB 38.993 38.993 40.759 -1.766 RESID 19 (D): H 8.615 8.615 8.656 -0.041 RESID 20 (I): N 121.099 121.099 121.147 -0.048 RESID 20 (I): HA 4.411 4.411 4.215 0.196 RESID 20 (I): CA 60.044 60.044 60.517 -0.473 RESID 20 (I): CB 40.521 40.521 39.729 0.792 RESID 20 (I): H 7.937 7.937 7.860 0.077 RESID 21 (E): N 125.091 125.091 123.665 1.426 RESID 21 (E): HA 4.388 4.388 4.439 -0.051 RESID 21 (E): CA 56.847 56.847 56.116 0.731 RESID 21 (E): CB 30.645 30.645 30.449 0.196 RESID 21 (E): H 8.191 8.191 8.731 -0.540 RESID 22 (A): N 125.431 125.431 129.201 -3.770 RESID 22 (A): HA 3.891 3.891 4.138 -0.247 RESID 22 (A): CA 56.073 56.073 54.674 1.399 RESID 22 (A): CB 18.004 18.004 18.963 -0.959 RESID 22 (A): H 9.011 9.011 8.640 0.371 RESID 23 (D): N 113.394 113.394 116.050 -2.656 RESID 23 (D): HA 4.388 4.388 4.587 -0.199 RESID 23 (D): CA 55.718 55.718 55.434 0.284 RESID 23 (D): CB 40.072 40.072 41.272 -1.200 RESID 23 (D): H 8.452 8.452 8.407 0.045 RESID 24 (Q): N 116.571 116.571 118.003 -1.432 RESID 24 (Q): HA 4.319 4.319 4.238 0.081 RESID 24 (Q): CA 55.293 55.293 56.181 -0.888 RESID 24 (Q): CB 29.495 29.495 29.444 0.051 RESID 24 (Q): H 7.805 7.805 7.514 0.291 RESID 25 (V): N 121.068 121.068 117.393 3.675 RESID 25 (V): HA 3.603 3.603 3.808 -0.205 RESID 25 (V): CA 64.923 64.923 63.158 1.765 RESID 25 (V): CB 31.708 31.708 30.603 1.105 RESID 25 (V): H 7.416 7.416 7.945 -0.529 RESID 26 (T): N 116.219 116.219 119.169 -2.950 RESID 26 (T): HA 4.740 4.740 4.526 0.214 RESID 26 (T): CA 58.834 58.834 59.148 -0.314 RESID 26 (T): CB 72.672 72.672 72.297 0.375 RESID 26 (T): H 6.819 6.819 7.618 -0.799 RESID 27 (D): N 117.482 117.482 122.332 -4.850 RESID 27 (D): HA 4.018 4.018 4.451 -0.433 RESID 27 (D): CA 56.643 56.643 56.563 0.080 RESID 27 (D): CB 41.696 41.696 40.209 1.487 RESID 27 (D): H 8.717 8.717 8.758 -0.041 RESID 28 (Q): N 114.554 114.554 117.768 -3.214 RESID 28 (Q): HA 4.164 4.164 4.369 -0.205 RESID 28 (Q): CA 56.556 56.556 55.233 1.323 RESID 28 (Q): CB 28.919 28.919 29.437 -0.518 RESID 28 (Q): H 7.781 7.781 7.405 0.376 RESID 29 (L): N 121.505 121.505 121.170 0.335 RESID 29 (L): HA 3.992 3.992 4.490 -0.498 RESID 29 (L): CA 56.911 56.911 53.566 3.345 RESID 29 (L): CB 42.095 42.095 42.703 -0.608 RESID 29 (L): H 7.133 7.133 7.466 -0.333 RESID 30 (N): N 127.369 127.369 120.466 6.903 RESID 30 (N): HA 4.972 4.972 4.517 0.455 RESID 30 (N): CA 52.906 52.906 53.225 -0.320 RESID 30 (N): CB 40.703 40.703 38.976 1.727 RESID 30 (N): H 9.634 9.634 8.274 1.360 RESID 31 (I): N 125.769 125.769 126.770 -1.001 RESID 31 (I): HA 3.123 3.123 3.461 -0.338 RESID 31 (I): CA 65.078 65.078 65.062 0.016 RESID 31 (I): CB 37.818 37.818 37.771 0.047 RESID 31 (I): H 8.245 8.245 8.670 -0.425 RESID 32 (K): N 117.526 117.526 120.052 -2.526 RESID 32 (K): HA 4.083 4.083 3.717 0.366 RESID 32 (K): CA 59.430 59.430 60.386 -0.956 RESID 32 (K): CB 32.632 32.632 31.927 0.706 RESID 32 (K): H 8.087 8.087 8.102 -0.015 RESID 33 (D): N 117.165 117.165 116.571 0.594 RESID 33 (D): HA 4.485 4.485 4.444 0.041 RESID 33 (D): CA 56.442 56.442 56.251 0.191 RESID 33 (D): CB 41.081 41.081 40.701 0.380 RESID 33 (D): H 8.411 8.411 7.973 0.438 RESID 34 (D): N 115.976 115.976 119.914 -3.938 RESID 34 (D): HA 4.779 4.779 4.351 0.428 RESID 34 (D): CA 56.825 56.825 56.659 0.166 RESID 34 (D): CB 41.631 41.631 41.168 0.463 RESID 34 (D): H 8.419 8.419 8.138 0.281 RESID 35 (L): N 114.532 114.532 117.180 -2.648 RESID 35 (L): HA 4.455 4.455 4.332 0.123 RESID 35 (L): CA 53.991 53.991 55.166 -1.175 RESID 35 (L): CB 40.522 40.522 41.801 -1.279 RESID 35 (L): H 6.650 6.650 7.945 -1.295 RESID 36 (N): N 114.878 114.878 115.466 -0.588 RESID 36 (N): HA 4.533 4.533 4.498 0.035 RESID 36 (N): CA 54.018 54.018 53.795 0.223 RESID 36 (N): CB 37.197 37.197 36.919 0.278 RESID 36 (N): H 7.237 7.237 7.475 -0.238 RESID 37 (A): N 119.952 119.952 120.067 -0.115 RESID 37 (A): HA 4.389 4.389 4.338 0.051 RESID 37 (A): CA 53.633 53.633 53.382 0.251 RESID 37 (A): CB 21.874 21.874 19.532 2.342 RESID 37 (A): H 7.625 7.625 7.431 0.194 RESID 38 (D): N 121.225 121.225 123.387 -2.162 RESID 38 (D): HA 4.784 4.784 4.543 0.241 RESID 38 (D): CA 52.822 52.822 55.382 -2.560 RESID 38 (D): CB 41.926 41.926 41.721 0.205 RESID 38 (D): H 8.186 8.186 8.750 -0.564 RESID 39 (S): N 113.722 113.722 114.189 -0.467 RESID 39 (S): HA 4.138 4.138 4.395 -0.257 RESID 39 (S): CA 63.220 63.220 60.574 2.646 RESID 39 (S): H 8.919 8.919 8.558 0.361 RESID 40 (I): N 123.493 123.493 122.429 1.064 RESID 40 (I): HA 3.904 3.904 3.782 0.122 RESID 40 (I): CA 64.350 64.350 64.099 0.251 RESID 40 (I): CB 37.141 37.141 36.646 0.495 RESID 40 (I): H 7.844 7.844 8.668 -0.824 RESID 41 (S): N 117.881 117.881 115.998 1.883 RESID 41 (S): HA 4.398 4.398 4.012 0.386 RESID 41 (S): CA 62.204 62.204 61.092 1.112 RESID 41 (S): CB 63.445 63.445 62.613 0.832 RESID 41 (S): H 8.381 8.381 8.366 0.015 RESID 42 (V): N 121.117 121.117 121.931 -0.814 RESID 42 (V): HA 3.737 3.737 3.886 -0.149 RESID 42 (V): CA 67.910 67.910 66.539 1.371 RESID 42 (V): CB 31.642 31.642 31.301 0.341 RESID 42 (V): H 8.336 8.336 7.942 0.394 RESID 43 (M): N 119.377 119.377 117.563 1.814 RESID 43 (M): HA 4.187 4.187 4.122 0.065 RESID 43 (M): CA 58.827 58.827 58.629 0.198 RESID 43 (M): CB 31.892 31.892 32.411 -0.519 RESID 43 (M): H 7.739 7.739 7.986 -0.247 RESID 44 (E): N 118.457 118.457 118.492 -0.035 RESID 44 (E): HA 3.946 3.946 4.077 -0.131 RESID 44 (E): CA 59.754 59.754 58.775 0.979 RESID 44 (E): CB 29.654 29.654 29.779 -0.125 RESID 44 (E): H 8.448 8.448 7.540 0.908 RESID 45 (F): N 121.629 121.629 119.324 2.305 RESID 45 (F): HA 3.920 3.920 4.586 -0.666 RESID 45 (F): CA 61.060 61.060 61.040 0.020 RESID 45 (F): CB 38.863 38.863 38.486 0.376 RESID 45 (F): H 8.044 8.044 8.281 -0.237 RESID 46 (V): N 120.564 120.564 118.282 2.282 RESID 46 (V): HA 2.997 2.997 3.826 -0.829 RESID 46 (V): CA 67.527 67.527 65.647 1.879 RESID 46 (V): CB 31.529 31.529 32.014 -0.485 RESID 46 (V): H 8.351 8.351 8.495 -0.144 RESID 47 (L): N 118.809 118.809 121.133 -2.324 RESID 47 (L): HA 4.196 4.196 4.143 0.053 RESID 47 (L): CA 58.312 58.312 57.715 0.597 RESID 47 (L): CB 41.665 41.665 41.939 -0.274 RESID 47 (L): H 8.093 8.093 7.280 0.813 RESID 48 (E): N 119.870 119.870 120.102 -0.232 RESID 48 (E): HA 4.231 4.231 3.820 0.411 RESID 48 (E): CA 59.855 59.855 59.503 0.352 RESID 48 (E): CB 28.790 28.790 28.978 -0.188 RESID 48 (E): H 7.700 7.700 8.204 -0.504 RESID 49 (L): N 120.332 120.332 119.687 0.645 RESID 49 (L): HA 3.991 3.991 3.253 0.738 RESID 49 (L): CA 58.728 58.728 57.569 1.159 RESID 49 (L): CB 42.362 42.362 41.633 0.729 RESID 49 (L): H 8.131 8.131 7.860 0.271 RESID 50 (E): N 117.635 117.635 119.375 -1.740 RESID 50 (E): HA 3.965 3.965 4.164 -0.199 RESID 50 (E): CA 59.885 59.885 58.993 0.892 RESID 50 (E): CB 29.781 29.781 29.517 0.264 RESID 50 (E): H 8.326 8.326 7.651 0.675 RESID 51 (D): N 118.717 118.717 120.242 -1.525 RESID 51 (D): HA 4.408 4.408 4.445 -0.037 RESID 51 (D): CA 56.975 56.975 56.882 0.093 RESID 51 (D): CB 41.617 41.617 41.129 0.488 RESID 51 (D): H 7.958 7.958 8.076 -0.118 RESID 52 (E): N 118.793 118.793 118.843 -0.050 RESID 52 (E): HA 3.987 3.987 3.989 -0.002 RESID 52 (E): CA 59.346 59.346 58.981 0.365 RESID 52 (E): CB 29.832 29.832 29.704 0.128 RESID 52 (E): H 8.619 8.619 8.257 0.362 RESID 53 (F): N 112.017 112.017 115.756 -3.739 RESID 53 (F): HA 4.620 4.620 4.388 0.232 RESID 53 (F): CA 59.090 59.090 57.399 1.691 RESID 53 (F): CB 39.471 39.471 39.285 0.186 RESID 53 (F): H 8.040 8.040 7.225 0.815 RESID 54 (G): N 111.599 111.599 108.320 3.279 RESID 54 (G): CA 47.380 47.380 45.455 1.925 RESID 54 (G): H 7.902 7.902 8.007 -0.105 RESID 55 (T): N 113.034 113.034 113.773 -0.739 RESID 55 (T): HA 4.631 4.631 4.630 0.001 RESID 55 (T): CA 59.672 59.672 60.455 -0.783 RESID 55 (T): CB 70.866 70.866 71.928 -1.062 RESID 55 (T): H 7.652 7.652 7.777 -0.125 RESID 56 (E): N 124.034 124.034 125.801 -1.767 RESID 56 (E): HA 4.368 4.368 4.669 -0.301 RESID 56 (E): CA 56.035 56.035 55.812 0.223 RESID 56 (E): CB 31.008 31.008 30.404 0.604 RESID 56 (E): H 8.237 8.237 8.518 -0.281 RESID 57 (I): N 128.249 128.249 127.421 0.828 RESID 57 (I): HA 4.214 4.214 4.621 -0.407 RESID 57 (I): CA 60.964 60.964 60.598 0.366 RESID 57 (I): CB 38.672 38.672 39.416 -0.744 RESID 57 (I): H 9.623 9.623 8.362 1.261 RESID 58 (S): N 126.591 126.591 124.029 2.562 RESID 58 (S): HA 4.432 4.432 4.310 0.122 RESID 58 (S): CA 58.130 58.130 59.120 -0.989 RESID 58 (S): CB 64.660 64.660 64.328 0.332 RESID 58 (S): H 9.295 9.295 8.248 1.047 RESID 59 (D): N 122.348 122.348 121.983 0.365 RESID 59 (D): HA 4.246 4.246 4.494 -0.248 RESID 59 (D): CA 58.093 58.093 57.149 0.944 RESID 59 (D): CB 39.810 39.810 40.810 -1.000 RESID 59 (D): H 8.899 8.899 8.783 0.116 RESID 60 (E): N 118.382 118.382 118.694 -0.312 RESID 60 (E): HA 4.020 4.020 4.082 -0.062 RESID 60 (E): CA 59.385 59.385 58.800 0.585 RESID 60 (E): CB 29.555 29.555 29.269 0.286 RESID 60 (E): H 8.554 8.554 8.607 -0.053 RESID 61 (D): N 119.970 119.970 121.973 -2.003 RESID 61 (D): HA 4.419 4.419 4.313 0.106 RESID 61 (D): CA 56.888 56.888 56.590 0.298 RESID 61 (D): CB 41.119 41.119 39.751 1.368 RESID 61 (D): H 7.746 7.746 8.376 -0.630 RESID 62 (A): N 122.725 122.725 119.610 3.115 RESID 62 (A): HA 3.653 3.653 3.994 -0.341 RESID 62 (A): CA 55.165 55.165 54.007 1.159 RESID 62 (A): CB 18.429 18.429 18.619 -0.190 RESID 62 (A): H 8.465 8.465 7.492 0.973 RESID 63 (E): N 114.767 114.767 115.913 -1.146 RESID 63 (E): HA 3.989 3.989 4.239 -0.250 RESID 63 (E): CA 58.852 58.852 57.939 0.913 RESID 63 (E): CB 29.829 29.829 29.930 -0.101 RESID 63 (E): H 7.447 7.447 7.719 -0.272 RESID 64 (K): N 115.365 115.365 116.672 -1.307 RESID 64 (K): HA 4.303 4.303 4.301 0.002 RESID 64 (K): CA 56.480 56.480 57.062 -0.582 RESID 64 (K): CB 32.944 32.944 33.764 -0.820 RESID 64 (K): H 7.212 7.212 7.758 -0.546 RESID 65 (I): N 119.443 119.443 117.024 2.419 RESID 65 (I): HA 3.941 3.941 4.061 -0.120 RESID 65 (I): CA 61.376 61.376 62.228 -0.852 RESID 65 (I): CB 36.920 36.920 35.498 1.422 RESID 65 (I): H 7.278 7.278 8.230 -0.952 RESID 66 (E): N 121.135 121.135 121.150 -0.015 RESID 66 (E): HA 4.362 4.362 4.549 -0.187 RESID 66 (E): CA 57.157 57.157 55.948 1.209 RESID 66 (E): CB 31.560 31.560 31.605 -0.045 RESID 66 (E): H 7.991 7.991 8.595 -0.604 RESID 67 (T): N 106.492 106.492 112.641 -6.149 RESID 67 (T): HA 5.437 5.437 4.390 1.047 RESID 67 (T): CA 58.353 58.353 61.000 -2.647 RESID 67 (T): CB 72.869 72.869 71.316 1.553 RESID 67 (T): H 7.221 7.221 7.264 -0.043 RESID 68 (V): N 121.769 121.769 122.009 -0.240 RESID 68 (V): HA 3.394 3.394 3.691 -0.297 RESID 68 (V): CA 67.329 67.329 65.675 1.654 RESID 68 (V): CB 31.346 31.346 30.849 0.498 RESID 68 (V): H 8.426 8.426 8.940 -0.514 RESID 69 (G): N 107.148 107.148 106.419 0.729 RESID 69 (G): CA 47.471 47.471 46.372 1.099 RESID 69 (G): H 9.303 9.303 7.668 1.635 RESID 70 (A): N 122.039 122.039 124.144 -2.105 RESID 70 (A): HA 4.298 4.298 4.147 0.151 RESID 70 (A): CA 55.008 55.008 54.385 0.623 RESID 70 (A): CB 19.073 19.073 18.317 0.756 RESID 70 (A): H 7.755 7.755 8.454 -0.699 RESID 71 (A): N 122.840 122.840 121.302 1.538 RESID 71 (A): HA 3.983 3.983 4.231 -0.248 RESID 71 (A): CA 56.013 56.013 54.237 1.776 RESID 71 (A): CB 17.879 17.879 19.204 -1.325 RESID 71 (A): H 7.917 7.917 7.814 0.103 RESID 72 (V): N 117.746 117.746 120.154 -2.408 RESID 72 (V): HA 3.301 3.301 3.582 -0.281 RESID 72 (V): CA 66.486 66.486 65.406 1.080 RESID 72 (V): CB 31.930 31.930 31.148 0.781 RESID 72 (V): H 8.392 8.392 7.528 0.864 RESID 73 (D): N 118.392 118.392 118.723 -0.331 RESID 73 (D): HA 4.314 4.314 4.319 -0.005 RESID 73 (D): CA 57.597 57.597 57.442 0.155 RESID 73 (D): CB 40.059 40.059 40.984 -0.925 RESID 73 (D): H 8.645 8.645 8.387 0.258 RESID 74 (Y): N 121.820 121.820 121.061 0.759 RESID 74 (Y): HA 3.899 3.899 4.389 -0.490 RESID 74 (Y): CA 62.369 62.369 61.107 1.262 RESID 74 (Y): CB 38.290 38.290 39.513 -1.222 RESID 74 (Y): H 8.072 8.072 7.680 0.392 RESID 75 (I): N 120.879 120.879 119.320 1.559 RESID 75 (I): HA 3.418 3.418 3.580 -0.162 RESID 75 (I): CA 63.464 63.464 63.866 -0.402 RESID 75 (I): CB 36.323 36.323 36.648 -0.325 RESID 75 (I): H 8.067 8.067 8.474 -0.407 RESID 76 (V): N 119.356 119.356 119.652 -0.296 RESID 76 (V): HA 3.598 3.598 3.644 -0.046 RESID 76 (V): CA 66.145 66.145 66.503 -0.358 RESID 76 (V): CB 31.861 31.861 31.721 0.140 RESID 76 (V): H 8.681 8.681 8.364 0.317 RESID 77 (S): N 113.582 113.582 114.287 -0.705 RESID 77 (S): HA 4.280 4.280 4.191 0.089 RESID 77 (S): CA 60.976 60.976 60.821 0.155 RESID 77 (S): CB 63.696 63.696 63.208 0.488 RESID 77 (S): H 7.846 7.846 7.830 0.016 RESID 78 (N): N 118.061 118.061 117.614 0.447 RESID 78 (N): HA 4.728 4.728 4.653 0.075 RESID 78 (N): CA 54.727 54.727 53.702 1.025 RESID 78 (N): CB 39.142 39.142 39.616 -0.474 RESID 78 (N): H 7.801 7.801 7.897 -0.096 N HA C CA CB H RESID 3 (R): 0.928 -0.279 ----- 1.511 -0.624 0.269 RESID 4 (E): -3.081 -0.022 ----- 0.691 0.319 0.578 RESID 5 (E): 0.726 -0.055 ----- 0.326 1.157 -0.660 RESID 6 (V): 1.300 0.315 ----- 0.726 0.002 0.269 RESID 7 (L): 0.814 0.109 ----- 0.821 -0.743 0.730 RESID 8 (Q): -1.838 0.184 ----- -0.130 0.220 -0.758 RESID 9 (K): -1.101 0.148 ----- 0.275 1.487 -0.463 RESID 10 (V): 1.978 0.092 ----- 0.778 -0.206 0.968 RESID 11 (A): 1.141 0.058 ----- 0.814 -0.315 1.249 RESID 12 (K): -2.115 -0.060 ----- -0.093 -0.745 -0.591 RESID 13 (I): 1.395 0.195 ----- 0.494 0.789 -0.720 RESID 14 (I): 2.596 -0.046 ----- -1.269 -1.736 0.877 RESID 15 (S): -0.104 0.305 ----- -0.162 0.687 0.027 RESID 16 (N): 0.013 0.143 ----- -0.489 0.928 -0.730 RESID 17 (H): -3.085 -0.023 ----- -1.457 0.912 -0.206 RESID 18 (F): -0.027 0.315 ----- -0.986 1.340 0.391 RESID 19 (D): 1.774 0.024 ----- 0.061 -1.766 -0.041 RESID 20 (I): -0.048 0.196 ----- -0.473 0.792 0.077 RESID 21 (E): 1.426 -0.051 ----- 0.731 0.196 -0.540 RESID 22 (A): -3.770 -0.247 ----- 1.399 -0.959 0.371 RESID 23 (D): -2.656 -0.199 ----- 0.284 -1.200 0.045 RESID 24 (Q): -1.432 0.081 ----- -0.888 0.051 0.291 RESID 25 (V): 3.675 -0.205 ----- 1.765 1.105 -0.529 RESID 26 (T): -2.950 0.214 ----- -0.314 0.375 -0.799 RESID 27 (D): -4.850 -0.433 ----- 0.080 1.487 -0.041 RESID 28 (Q): -3.214 -0.205 ----- 1.323 -0.518 0.376 RESID 29 (L): 0.335 -0.498 ----- 3.345 -0.608 -0.333 RESID 30 (N): 6.903 0.455 ----- -0.320 1.727 1.360 RESID 31 (I): -1.001 -0.338 ----- 0.016 0.047 -0.425 RESID 32 (K): -2.526 0.366 ----- -0.956 0.706 -0.015 RESID 33 (D): 0.594 0.041 ----- 0.191 0.380 0.438 RESID 34 (D): -3.938 0.428 ----- 0.166 0.463 0.281 RESID 35 (L): -2.648 0.123 ----- -1.175 -1.279 -1.295 RESID 36 (N): -0.588 0.035 ----- 0.223 0.278 -0.238 RESID 37 (A): -0.115 0.051 ----- 0.251 2.342 0.194 RESID 38 (D): -2.162 0.241 ----- -2.560 0.205 -0.564 RESID 39 (S): -0.467 -0.257 ----- 2.646 ----- 0.361 RESID 40 (I): 1.064 0.122 ----- 0.251 0.495 -0.824 RESID 41 (S): 1.883 0.386 ----- 1.112 0.832 0.015 RESID 42 (V): -0.814 -0.149 ----- 1.371 0.341 0.394 RESID 43 (M): 1.814 0.065 ----- 0.198 -0.519 -0.247 RESID 44 (E): -0.035 -0.131 ----- 0.979 -0.125 0.908 RESID 45 (F): 2.305 -0.666 ----- 0.020 0.376 -0.237 RESID 46 (V): 2.282 -0.829 ----- 1.879 -0.485 -0.144 RESID 47 (L): -2.324 0.053 ----- 0.597 -0.274 0.813 RESID 48 (E): -0.232 0.411 ----- 0.352 -0.188 -0.504 RESID 49 (L): 0.645 0.738 ----- 1.159 0.729 0.271 RESID 50 (E): -1.740 -0.199 ----- 0.892 0.264 0.675 RESID 51 (D): -1.525 -0.037 ----- 0.093 0.488 -0.118 RESID 52 (E): -0.050 -0.002 ----- 0.365 0.128 0.362 RESID 53 (F): -3.739 0.232 ----- 1.691 0.186 0.815 RESID 54 (G): 3.279 ----- ----- 1.925 ----- -0.105 RESID 55 (T): -0.739 0.001 ----- -0.783 -1.062 -0.125 RESID 56 (E): -1.767 -0.301 ----- 0.223 0.604 -0.281 RESID 57 (I): 0.828 -0.407 ----- 0.366 -0.744 1.261 RESID 58 (S): 2.562 0.122 ----- -0.989 0.332 1.047 RESID 59 (D): 0.365 -0.248 ----- 0.944 -1.000 0.116 RESID 60 (E): -0.312 -0.062 ----- 0.585 0.286 -0.053 RESID 61 (D): -2.003 0.106 ----- 0.298 1.368 -0.630 RESID 62 (A): 3.115 -0.341 ----- 1.159 -0.190 0.973 RESID 63 (E): -1.146 -0.250 ----- 0.913 -0.101 -0.272 RESID 64 (K): -1.307 0.002 ----- -0.582 -0.820 -0.546 RESID 65 (I): 2.419 -0.120 ----- -0.852 1.422 -0.952 RESID 66 (E): -0.015 -0.187 ----- 1.209 -0.045 -0.604 RESID 67 (T): -6.149 1.047 ----- -2.647 1.553 -0.043 RESID 68 (V): -0.240 -0.297 ----- 1.654 0.498 -0.514 RESID 69 (G): 0.729 ----- ----- 1.099 ----- 1.635 RESID 70 (A): -2.105 0.151 ----- 0.623 0.756 -0.699 RESID 71 (A): 1.538 -0.248 ----- 1.776 -1.325 0.103 RESID 72 (V): -2.408 -0.281 ----- 1.080 0.781 0.864 RESID 73 (D): -0.331 -0.005 ----- 0.155 -0.925 0.258 RESID 74 (Y): 0.759 -0.490 ----- 1.262 -1.222 0.392 RESID 75 (I): 1.559 -0.162 ----- -0.402 -0.325 -0.407 RESID 76 (V): -0.296 -0.046 ----- -0.358 0.140 0.317 RESID 77 (S): -0.705 0.089 ----- 0.155 0.488 0.016 RESID 78 (N): 0.447 0.075 ----- 1.025 -0.474 -0.096 DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 77 Average Difference: 0.268 +/- 2.151 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 79 Average Difference: 0.001 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 77 Average Difference: -0.372 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 74 Average Difference: -0.157 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 77 Average Difference: -0.067 +/- 0.614 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 114.642 0.359 RESID 2 (T): HA 4.526 4.526 4.540 -0.014 RESID 2 (T): CA 60.675 60.675 60.658 0.017 RESID 2 (T): CB 72.146 72.146 70.157 1.989 RESID 2 (T): H 9.030 9.030 7.972 1.058 RESID 3 (R): N 121.859 121.859 120.925 0.934 RESID 3 (R): HA 3.637 3.637 3.927 -0.290 RESID 3 (R): CA 60.732 60.732 59.236 1.496 RESID 3 (R): CB 29.347 29.347 29.945 -0.598 RESID 3 (R): H 9.059 9.059 8.815 0.244 RESID 4 (E): N 117.138 117.138 120.119 -2.981 RESID 4 (E): HA 3.974 3.974 4.041 -0.067 RESID 4 (E): CA 60.239 60.239 60.009 0.230 RESID 4 (E): CB 29.380 29.380 28.952 0.428 RESID 4 (E): H 8.711 8.711 8.163 0.548 RESID 5 (E): N 120.237 120.237 118.454 1.783 RESID 5 (E): HA 4.056 4.056 4.080 -0.024 RESID 5 (E): CA 59.592 59.592 59.502 0.090 RESID 5 (E): CB 30.197 30.197 29.023 1.174 RESID 5 (E): H 7.701 7.701 8.559 -0.858 RESID 6 (V): N 121.083 121.083 119.487 1.596 RESID 6 (V): HA 3.734 3.734 3.583 0.151 RESID 6 (V): CA 67.696 67.696 65.519 2.177 RESID 6 (V): CB 31.300 31.300 30.467 0.833 RESID 6 (V): H 8.121 8.121 8.041 0.080 RESID 7 (L): N 121.074 121.074 121.009 0.065 RESID 7 (L): HA 3.940 3.940 3.909 0.031 RESID 7 (L): CA 58.970 58.970 58.283 0.687 RESID 7 (L): CB 41.053 41.053 41.550 -0.497 RESID 7 (L): H 8.868 8.868 8.191 0.677 RESID 8 (Q): N 116.719 116.719 118.958 -2.239 RESID 8 (Q): HA 4.045 4.045 3.829 0.216 RESID 8 (Q): CA 59.336 59.336 59.465 -0.130 RESID 8 (Q): CB 28.779 28.779 28.584 0.195 RESID 8 (Q): H 7.951 7.951 8.657 -0.706 RESID 9 (K): N 119.603 119.603 120.464 -0.861 RESID 9 (K): HA 4.178 4.178 4.041 0.137 RESID 9 (K): CA 59.793 59.793 59.433 0.360 RESID 9 (K): CB 33.575 33.575 32.086 1.489 RESID 9 (K): H 7.762 7.762 8.146 -0.384 RESID 10 (V): N 121.142 121.142 118.847 2.295 RESID 10 (V): HA 3.716 3.716 3.713 0.003 RESID 10 (V): CA 67.706 67.706 66.885 0.821 RESID 10 (V): CB 31.544 31.544 31.102 0.442 RESID 10 (V): H 9.283 9.283 8.269 1.014 RESID 11 (A): N 122.653 122.653 121.559 1.094 RESID 11 (A): HA 3.979 3.979 4.012 -0.033 RESID 11 (A): CA 56.217 56.217 55.389 0.828 RESID 11 (A): CB 17.867 17.867 18.285 -0.418 RESID 11 (A): H 9.354 9.354 8.106 1.248 RESID 12 (K): N 117.599 117.599 119.906 -2.307 RESID 12 (K): HA 4.037 4.037 4.148 -0.111 RESID 12 (K): CA 59.282 59.282 58.876 0.406 RESID 12 (K): CB 32.022 32.022 32.643 -0.621 RESID 12 (K): H 7.459 7.459 8.046 -0.587 RESID 13 (I): N 121.205 121.205 119.490 1.715 RESID 13 (I): HA 3.929 3.929 3.760 0.169 RESID 13 (I): CA 66.132 66.132 65.550 0.582 RESID 13 (I): CB 38.785 38.785 37.811 0.974 RESID 13 (I): H 7.908 7.908 8.618 -0.710 RESID 14 (I): N 121.498 121.498 119.735 1.763 RESID 14 (I): HA 3.885 3.885 3.907 -0.022 RESID 14 (I): CA 64.169 64.169 65.547 -1.379 RESID 14 (I): CB 36.055 36.055 37.873 -1.817 RESID 14 (I): H 9.178 9.178 8.353 0.825 RESID 15 (S): N 115.799 115.799 115.112 0.687 RESID 15 (S): HA 4.658 4.658 4.386 0.272 RESID 15 (S): CA 61.294 61.294 60.681 0.613 RESID 15 (S): CB 63.906 63.906 63.036 0.870 RESID 15 (S): H 8.297 8.297 8.134 0.163 RESID 16 (N): N 118.370 118.370 118.140 0.230 RESID 16 (N): HA 4.805 4.805 4.706 0.099 RESID 16 (N): CA 54.562 54.562 55.370 -0.808 RESID 16 (N): CB 39.930 39.930 39.217 0.713 RESID 16 (N): H 7.401 7.401 8.098 -0.697 RESID 17 (H): N 115.522 115.522 118.690 -3.168 RESID 17 (H): HA 4.354 4.354 4.384 -0.030 RESID 17 (H): CA 57.164 57.164 58.715 -1.551 RESID 17 (H): CB 31.465 31.465 30.650 0.815 RESID 17 (H): H 7.849 7.849 8.111 -0.262 RESID 18 (F): N 117.284 117.284 117.206 0.078 RESID 18 (F): HA 4.960 4.960 4.639 0.321 RESID 18 (F): CA 56.635 56.635 57.750 -1.115 RESID 18 (F): CB 41.815 41.815 40.204 1.611 RESID 18 (F): H 8.434 8.434 8.156 0.278 RESID 19 (D): N 120.589 120.589 119.555 1.034 RESID 19 (D): HA 4.732 4.732 4.720 0.012 RESID 19 (D): CA 54.196 54.196 53.709 0.487 RESID 19 (D): CB 38.993 38.993 40.593 -1.600 RESID 19 (D): H 8.615 8.615 8.663 -0.048 RESID 20 (I): N 121.099 121.099 120.398 0.701 RESID 20 (I): HA 4.411 4.411 4.202 0.209 RESID 20 (I): CA 60.044 60.044 61.017 -0.973 RESID 20 (I): CB 40.521 40.521 39.448 1.073 RESID 20 (I): H 7.937 7.937 7.711 0.226 RESID 21 (E): N 125.091 125.091 124.958 0.133 RESID 21 (E): HA 4.388 4.388 4.425 -0.037 RESID 21 (E): CA 56.847 56.847 56.684 0.163 RESID 21 (E): CB 30.645 30.645 30.088 0.557 RESID 21 (E): H 8.191 8.191 8.612 -0.421 RESID 22 (A): N 125.431 125.431 129.012 -3.581 RESID 22 (A): HA 3.891 3.891 4.101 -0.210 RESID 22 (A): CA 56.073 56.073 54.867 1.206 RESID 22 (A): CB 18.004 18.004 19.078 -1.073 RESID 22 (A): H 9.011 9.011 8.269 0.742 RESID 23 (D): N 113.394 113.394 116.107 -2.713 RESID 23 (D): HA 4.388 4.388 4.552 -0.164 RESID 23 (D): CA 55.718 55.718 55.402 0.316 RESID 23 (D): CB 40.072 40.072 41.193 -1.121 RESID 23 (D): H 8.452 8.452 8.333 0.119 RESID 24 (Q): N 116.571 116.571 118.108 -1.537 RESID 24 (Q): HA 4.319 4.319 4.254 0.065 RESID 24 (Q): CA 55.293 55.293 56.210 -0.917 RESID 24 (Q): CB 29.495 29.495 29.536 -0.041 RESID 24 (Q): H 7.805 7.805 7.523 0.282 RESID 25 (V): N 121.068 121.068 118.539 2.529 RESID 25 (V): HA 3.603 3.603 3.780 -0.177 RESID 25 (V): CA 64.923 64.923 63.457 1.466 RESID 25 (V): CB 31.708 31.708 30.854 0.854 RESID 25 (V): H 7.416 7.416 8.133 -0.717 RESID 26 (T): N 116.219 116.219 119.487 -3.268 RESID 26 (T): HA 4.740 4.740 4.532 0.208 RESID 26 (T): CA 58.834 58.834 59.594 -0.761 RESID 26 (T): CB 72.672 72.672 71.978 0.694 RESID 26 (T): H 6.819 6.819 7.465 -0.646 RESID 27 (D): N 117.482 117.482 121.538 -4.056 RESID 27 (D): HA 4.018 4.018 4.462 -0.444 RESID 27 (D): CA 56.643 56.643 56.264 0.379 RESID 27 (D): CB 41.696 41.696 40.215 1.482 RESID 27 (D): H 8.717 8.717 8.793 -0.076 RESID 28 (Q): N 114.554 114.554 117.372 -2.818 RESID 28 (Q): HA 4.164 4.164 4.375 -0.211 RESID 28 (Q): CA 56.556 56.556 55.481 1.075 RESID 28 (Q): CB 28.919 28.919 29.510 -0.591 RESID 28 (Q): H 7.781 7.781 7.393 0.388 RESID 29 (L): N 121.505 121.505 121.548 -0.043 RESID 29 (L): HA 3.992 3.992 4.479 -0.487 RESID 29 (L): CA 56.911 56.911 54.017 2.893 RESID 29 (L): CB 42.095 42.095 41.780 0.315 RESID 29 (L): H 7.133 7.133 7.515 -0.382 RESID 30 (N): N 127.369 127.369 120.801 6.568 RESID 30 (N): HA 4.972 4.972 4.520 0.452 RESID 30 (N): CA 52.906 52.906 53.225 -0.319 RESID 30 (N): CB 40.703 40.703 39.115 1.588 RESID 30 (N): H 9.634 9.634 8.344 1.290 RESID 31 (I): N 125.769 125.769 127.648 -1.879 RESID 31 (I): HA 3.123 3.123 3.482 -0.359 RESID 31 (I): CA 65.078 65.078 65.200 -0.122 RESID 31 (I): CB 37.818 37.818 37.717 0.101 RESID 31 (I): H 8.245 8.245 8.745 -0.500 RESID 32 (K): N 117.526 117.526 120.608 -3.082 RESID 32 (K): HA 4.083 4.083 3.771 0.312 RESID 32 (K): CA 59.430 59.430 59.997 -0.567 RESID 32 (K): CB 32.632 32.632 31.712 0.920 RESID 32 (K): H 8.087 8.087 8.097 -0.010 RESID 33 (D): N 117.165 117.165 117.328 -0.163 RESID 33 (D): HA 4.485 4.485 4.456 0.029 RESID 33 (D): CA 56.442 56.442 56.308 0.134 RESID 33 (D): CB 41.081 41.081 40.664 0.417 RESID 33 (D): H 8.411 8.411 8.050 0.361 RESID 34 (D): N 115.976 115.976 119.901 -3.925 RESID 34 (D): HA 4.779 4.779 4.357 0.422 RESID 34 (D): CA 56.825 56.825 56.477 0.348 RESID 34 (D): CB 41.631 41.631 41.060 0.571 RESID 34 (D): H 8.419 8.419 8.163 0.256 RESID 35 (L): N 114.532 114.532 117.558 -3.026 RESID 35 (L): HA 4.455 4.455 4.309 0.146 RESID 35 (L): CA 53.991 53.991 55.239 -1.248 RESID 35 (L): CB 40.522 40.522 42.113 -1.591 RESID 35 (L): H 6.650 6.650 7.924 -1.274 RESID 36 (N): N 114.878 114.878 115.063 -0.185 RESID 36 (N): HA 4.533 4.533 4.481 0.052 RESID 36 (N): CA 54.018 54.018 53.690 0.328 RESID 36 (N): CB 37.197 37.197 37.218 -0.021 RESID 36 (N): H 7.237 7.237 7.440 -0.203 RESID 37 (A): N 119.952 119.952 119.166 0.786 RESID 37 (A): HA 4.389 4.389 4.384 0.005 RESID 37 (A): CA 53.633 53.633 53.216 0.417 RESID 37 (A): CB 21.874 21.874 19.727 2.147 RESID 37 (A): H 7.625 7.625 7.351 0.274 RESID 38 (D): N 121.225 121.225 122.180 -0.955 RESID 38 (D): HA 4.784 4.784 4.548 0.236 RESID 38 (D): CA 52.822 52.822 54.720 -1.898 RESID 38 (D): CB 41.926 41.926 41.737 0.189 RESID 38 (D): H 8.186 8.186 8.468 -0.282 RESID 39 (S): N 113.722 113.722 116.019 -2.297 RESID 39 (S): HA 4.138 4.138 4.234 -0.096 RESID 39 (S): CA 63.220 63.220 61.436 1.784 RESID 39 (S): H 8.919 8.919 8.525 0.394 RESID 40 (I): N 123.493 123.493 122.723 0.770 RESID 40 (I): HA 3.904 3.904 3.797 0.107 RESID 40 (I): CA 64.350 64.350 63.691 0.659 RESID 40 (I): CB 37.141 37.141 37.103 0.038 RESID 40 (I): H 7.844 7.844 8.256 -0.412 RESID 41 (S): N 117.881 117.881 115.494 2.387 RESID 41 (S): HA 4.398 4.398 4.162 0.236 RESID 41 (S): CA 62.204 62.204 61.238 0.966 RESID 41 (S): CB 63.445 63.445 62.660 0.785 RESID 41 (S): H 8.381 8.381 8.265 0.116 RESID 42 (V): N 121.117 121.117 121.773 -0.656 RESID 42 (V): HA 3.737 3.737 4.004 -0.267 RESID 42 (V): CA 67.910 67.910 65.997 1.913 RESID 42 (V): CB 31.642 31.642 31.091 0.551 RESID 42 (V): H 8.336 8.336 8.056 0.280 RESID 43 (M): N 119.377 119.377 117.953 1.424 RESID 43 (M): HA 4.187 4.187 4.153 0.034 RESID 43 (M): CA 58.827 58.827 57.930 0.897 RESID 43 (M): CB 31.892 31.892 32.014 -0.122 RESID 43 (M): H 7.739 7.739 7.992 -0.253 RESID 44 (E): N 118.457 118.457 118.651 -0.194 RESID 44 (E): HA 3.946 3.946 4.089 -0.143 RESID 44 (E): CA 59.754 59.754 59.135 0.620 RESID 44 (E): CB 29.654 29.654 29.692 -0.038 RESID 44 (E): H 8.448 8.448 7.400 1.048 RESID 45 (F): N 121.629 121.629 119.341 2.288 RESID 45 (F): HA 3.920 3.920 4.354 -0.434 RESID 45 (F): CA 61.060 61.060 61.103 -0.043 RESID 45 (F): CB 38.863 38.863 38.267 0.597 RESID 45 (F): H 8.044 8.044 7.884 0.160 RESID 46 (V): N 120.564 120.564 118.702 1.862 RESID 46 (V): HA 2.997 2.997 3.788 -0.791 RESID 46 (V): CA 67.527 67.527 65.657 1.870 RESID 46 (V): CB 31.529 31.529 31.955 -0.426 RESID 46 (V): H 8.351 8.351 8.456 -0.105 RESID 47 (L): N 118.809 118.809 121.187 -2.378 RESID 47 (L): HA 4.196 4.196 3.992 0.204 RESID 47 (L): CA 58.312 58.312 58.077 0.235 RESID 47 (L): CB 41.665 41.665 41.978 -0.313 RESID 47 (L): H 8.093 8.093 7.782 0.311 RESID 48 (E): N 119.870 119.870 119.388 0.482 RESID 48 (E): HA 4.231 4.231 3.900 0.331 RESID 48 (E): CA 59.855 59.855 59.310 0.545 RESID 48 (E): CB 28.790 28.790 29.109 -0.319 RESID 48 (E): H 7.700 7.700 8.100 -0.400 RESID 49 (L): N 120.332 120.332 120.417 -0.085 RESID 49 (L): HA 3.991 3.991 3.223 0.768 RESID 49 (L): CA 58.728 58.728 57.579 1.149 RESID 49 (L): CB 42.362 42.362 41.896 0.466 RESID 49 (L): H 8.131 8.131 7.884 0.247 RESID 50 (E): N 117.635 117.635 118.302 -0.667 RESID 50 (E): HA 3.965 3.965 4.021 -0.056 RESID 50 (E): CA 59.885 59.885 59.220 0.665 RESID 50 (E): CB 29.781 29.781 28.914 0.867 RESID 50 (E): H 8.326 8.326 7.863 0.463 RESID 51 (D): N 118.717 118.717 120.366 -1.649 RESID 51 (D): HA 4.408 4.408 4.439 -0.031 RESID 51 (D): CA 56.975 56.975 56.633 0.342 RESID 51 (D): CB 41.617 41.617 41.111 0.506 RESID 51 (D): H 7.958 7.958 7.968 -0.010 RESID 52 (E): N 118.793 118.793 119.897 -1.104 RESID 52 (E): HA 3.987 3.987 3.924 0.063 RESID 52 (E): CA 59.346 59.346 58.899 0.447 RESID 52 (E): CB 29.832 29.832 29.561 0.271 RESID 52 (E): H 8.619 8.619 8.156 0.463 RESID 53 (F): N 112.017 112.017 115.688 -3.671 RESID 53 (F): HA 4.620 4.620 4.350 0.270 RESID 53 (F): CA 59.090 59.090 57.499 1.591 RESID 53 (F): CB 39.471 39.471 39.162 0.309 RESID 53 (F): H 8.040 8.040 7.530 0.510 RESID 54 (G): N 111.599 111.599 107.453 4.146 RESID 54 (G): CA 47.380 47.380 45.349 2.030 RESID 54 (G): H 7.902 7.902 8.045 -0.143 RESID 55 (T): N 113.034 113.034 114.196 -1.162 RESID 55 (T): HA 4.631 4.631 4.609 0.022 RESID 55 (T): CA 59.672 59.672 60.519 -0.847 RESID 55 (T): CB 70.866 70.866 71.790 -0.924 RESID 55 (T): H 7.652 7.652 7.943 -0.291 RESID 56 (E): N 124.034 124.034 123.803 0.231 RESID 56 (E): HA 4.368 4.368 4.607 -0.239 RESID 56 (E): CA 56.035 56.035 54.974 1.061 RESID 56 (E): CB 31.008 31.008 30.761 0.247 RESID 56 (E): H 8.237 8.237 8.473 -0.236 RESID 57 (I): N 128.249 128.249 127.082 1.167 RESID 57 (I): HA 4.214 4.214 4.487 -0.273 RESID 57 (I): CA 60.964 60.964 60.518 0.446 RESID 57 (I): CB 38.672 38.672 39.228 -0.556 RESID 57 (I): H 9.623 9.623 8.586 1.037 RESID 58 (S): N 126.591 126.591 122.192 4.399 RESID 58 (S): HA 4.432 4.432 4.341 0.091 RESID 58 (S): CA 58.130 58.130 59.380 -1.250 RESID 58 (S): CB 64.660 64.660 64.603 0.057 RESID 58 (S): H 9.295 9.295 8.224 1.071 RESID 59 (D): N 122.348 122.348 122.562 -0.214 RESID 59 (D): HA 4.246 4.246 4.514 -0.268 RESID 59 (D): CA 58.093 58.093 56.577 1.516 RESID 59 (D): CB 39.810 39.810 41.103 -1.293 RESID 59 (D): H 8.899 8.899 8.834 0.065 RESID 60 (E): N 118.382 118.382 118.815 -0.433 RESID 60 (E): HA 4.020 4.020 4.131 -0.111 RESID 60 (E): CA 59.385 59.385 58.751 0.634 RESID 60 (E): CB 29.555 29.555 28.973 0.582 RESID 60 (E): H 8.554 8.554 8.507 0.047 RESID 61 (D): N 119.970 119.970 121.094 -1.124 RESID 61 (D): HA 4.419 4.419 4.276 0.143 RESID 61 (D): CA 56.888 56.888 56.888 0.000 RESID 61 (D): CB 41.119 41.119 39.919 1.200 RESID 61 (D): H 7.746 7.746 8.566 -0.820 RESID 62 (A): N 122.725 122.725 119.609 3.116 RESID 62 (A): HA 3.653 3.653 3.990 -0.337 RESID 62 (A): CA 55.165 55.165 54.013 1.152 RESID 62 (A): CB 18.429 18.429 18.471 -0.042 RESID 62 (A): H 8.465 8.465 7.465 1.000 RESID 63 (E): N 114.767 114.767 115.557 -0.790 RESID 63 (E): HA 3.989 3.989 4.295 -0.306 RESID 63 (E): CA 58.852 58.852 57.821 1.031 RESID 63 (E): CB 29.829 29.829 30.393 -0.564 RESID 63 (E): H 7.447 7.447 8.045 -0.598 RESID 64 (K): N 115.365 115.365 115.099 0.266 RESID 64 (K): HA 4.303 4.303 4.358 -0.055 RESID 64 (K): CA 56.480 56.480 56.956 -0.476 RESID 64 (K): CB 32.944 32.944 33.834 -0.890 RESID 64 (K): H 7.212 7.212 7.728 -0.516 RESID 65 (I): N 119.443 119.443 118.057 1.386 RESID 65 (I): HA 3.941 3.941 4.010 -0.069 RESID 65 (I): CA 61.376 61.376 62.347 -0.971 RESID 65 (I): CB 36.920 36.920 35.711 1.209 RESID 65 (I): H 7.278 7.278 8.146 -0.868 RESID 66 (E): N 121.135 121.135 121.881 -0.746 RESID 66 (E): HA 4.362 4.362 4.558 -0.196 RESID 66 (E): CA 57.157 57.157 55.799 1.358 RESID 66 (E): CB 31.560 31.560 31.830 -0.270 RESID 66 (E): H 7.991 7.991 8.531 -0.540 RESID 67 (T): N 106.492 106.492 111.337 -4.845 RESID 67 (T): HA 5.437 5.437 4.412 1.025 RESID 67 (T): CA 58.353 58.353 60.381 -2.028 RESID 67 (T): CB 72.869 72.869 71.244 1.625 RESID 67 (T): H 7.221 7.221 7.373 -0.152 RESID 68 (V): N 121.769 121.769 121.080 0.689 RESID 68 (V): HA 3.394 3.394 3.617 -0.223 RESID 68 (V): CA 67.329 67.329 66.610 0.719 RESID 68 (V): CB 31.346 31.346 31.340 0.006 RESID 68 (V): H 8.426 8.426 8.998 -0.572 RESID 69 (G): N 107.148 107.148 106.426 0.722 RESID 69 (G): CA 47.471 47.471 46.291 1.180 RESID 69 (G): H 9.303 9.303 7.663 1.640 RESID 70 (A): N 122.039 122.039 124.138 -2.099 RESID 70 (A): HA 4.298 4.298 4.215 0.083 RESID 70 (A): CA 55.008 55.008 54.391 0.617 RESID 70 (A): CB 19.073 19.073 18.187 0.886 RESID 70 (A): H 7.755 7.755 8.476 -0.721 RESID 71 (A): N 122.840 122.840 120.288 2.552 RESID 71 (A): HA 3.983 3.983 4.288 -0.305 RESID 71 (A): CA 56.013 56.013 54.020 1.993 RESID 71 (A): CB 17.879 17.879 19.392 -1.513 RESID 71 (A): H 7.917 7.917 7.755 0.162 RESID 72 (V): N 117.746 117.746 120.236 -2.490 RESID 72 (V): HA 3.301 3.301 3.601 -0.300 RESID 72 (V): CA 66.486 66.486 65.364 1.122 RESID 72 (V): CB 31.930 31.930 31.137 0.793 RESID 72 (V): H 8.392 8.392 7.556 0.836 RESID 73 (D): N 118.392 118.392 118.800 -0.408 RESID 73 (D): HA 4.314 4.314 4.325 -0.011 RESID 73 (D): CA 57.597 57.597 57.484 0.113 RESID 73 (D): CB 40.059 40.059 41.020 -0.962 RESID 73 (D): H 8.645 8.645 8.415 0.230 RESID 74 (Y): N 121.820 121.820 121.062 0.758 RESID 74 (Y): HA 3.899 3.899 4.394 -0.495 RESID 74 (Y): CA 62.369 62.369 61.128 1.241 RESID 74 (Y): CB 38.290 38.290 39.535 -1.245 RESID 74 (Y): H 8.072 8.072 7.679 0.393 RESID 75 (I): N 120.879 120.879 119.327 1.552 RESID 75 (I): HA 3.418 3.418 3.592 -0.174 RESID 75 (I): CA 63.464 63.464 64.004 -0.540 RESID 75 (I): CB 36.323 36.323 36.685 -0.362 RESID 75 (I): H 8.067 8.067 8.703 -0.636 RESID 76 (V): N 119.356 119.356 120.173 -0.817 RESID 76 (V): HA 3.598 3.598 3.588 0.010 RESID 76 (V): CA 66.145 66.145 66.197 -0.052 RESID 76 (V): CB 31.861 31.861 31.752 0.109 RESID 76 (V): H 8.681 8.681 8.274 0.407 RESID 77 (S): N 113.582 113.582 115.015 -1.433 RESID 77 (S): HA 4.280 4.280 4.145 0.135 RESID 77 (S): CA 60.976 60.976 60.863 0.113 RESID 77 (S): CB 63.696 63.696 63.227 0.469 RESID 77 (S): H 7.846 7.846 7.871 -0.025 RESID 78 (N): N 118.061 118.061 118.129 -0.068 RESID 78 (N): HA 4.728 4.728 4.591 0.137 RESID 78 (N): CA 54.727 54.727 53.071 1.656 RESID 78 (N): CB 39.142 39.142 39.024 0.118 RESID 78 (N): H 7.801 7.801 7.749 0.052 N HA C CA CB H RESID 3 (R): 0.934 -0.290 ----- 1.496 -0.598 0.244 RESID 4 (E): -2.981 -0.067 ----- 0.230 0.428 0.548 RESID 5 (E): 1.783 -0.024 ----- 0.090 1.174 -0.858 RESID 6 (V): 1.596 0.151 ----- 2.177 0.833 0.080 RESID 7 (L): 0.065 0.031 ----- 0.687 -0.497 0.677 RESID 8 (Q): -2.239 0.216 ----- -0.130 0.195 -0.706 RESID 9 (K): -0.861 0.137 ----- 0.360 1.489 -0.384 RESID 10 (V): 2.295 0.003 ----- 0.821 0.442 1.014 RESID 11 (A): 1.094 -0.033 ----- 0.828 -0.418 1.248 RESID 12 (K): -2.307 -0.111 ----- 0.406 -0.621 -0.587 RESID 13 (I): 1.715 0.169 ----- 0.582 0.974 -0.710 RESID 14 (I): 1.763 -0.022 ----- -1.379 -1.817 0.825 RESID 15 (S): 0.687 0.272 ----- 0.613 0.870 0.163 RESID 16 (N): 0.230 0.099 ----- -0.808 0.713 -0.697 RESID 17 (H): -3.168 -0.030 ----- -1.551 0.815 -0.262 RESID 18 (F): 0.078 0.321 ----- -1.115 1.611 0.278 RESID 19 (D): 1.034 0.012 ----- 0.487 -1.600 -0.048 RESID 20 (I): 0.701 0.209 ----- -0.973 1.073 0.226 RESID 21 (E): 0.133 -0.037 ----- 0.163 0.557 -0.421 RESID 22 (A): -3.581 -0.210 ----- 1.206 -1.073 0.742 RESID 23 (D): -2.713 -0.164 ----- 0.316 -1.121 0.119 RESID 24 (Q): -1.537 0.065 ----- -0.917 -0.041 0.282 RESID 25 (V): 2.529 -0.177 ----- 1.466 0.854 -0.717 RESID 26 (T): -3.268 0.208 ----- -0.761 0.694 -0.646 RESID 27 (D): -4.056 -0.444 ----- 0.379 1.482 -0.076 RESID 28 (Q): -2.818 -0.211 ----- 1.075 -0.591 0.388 RESID 29 (L): -0.043 -0.487 ----- 2.893 0.315 -0.382 RESID 30 (N): 6.568 0.452 ----- -0.319 1.588 1.290 RESID 31 (I): -1.879 -0.359 ----- -0.122 0.101 -0.500 RESID 32 (K): -3.082 0.312 ----- -0.567 0.920 -0.010 RESID 33 (D): -0.163 0.029 ----- 0.134 0.417 0.361 RESID 34 (D): -3.925 0.422 ----- 0.348 0.571 0.256 RESID 35 (L): -3.026 0.146 ----- -1.248 -1.591 -1.274 RESID 36 (N): -0.185 0.052 ----- 0.328 -0.021 -0.203 RESID 37 (A): 0.786 0.005 ----- 0.417 2.147 0.274 RESID 38 (D): -0.955 0.236 ----- -1.898 0.189 -0.282 RESID 39 (S): -2.297 -0.096 ----- 1.784 ----- 0.394 RESID 40 (I): 0.770 0.107 ----- 0.659 0.038 -0.412 RESID 41 (S): 2.387 0.236 ----- 0.966 0.785 0.116 RESID 42 (V): -0.656 -0.267 ----- 1.913 0.551 0.280 RESID 43 (M): 1.424 0.034 ----- 0.897 -0.122 -0.253 RESID 44 (E): -0.194 -0.143 ----- 0.620 -0.038 1.048 RESID 45 (F): 2.288 -0.434 ----- -0.043 0.597 0.160 RESID 46 (V): 1.862 -0.791 ----- 1.870 -0.426 -0.105 RESID 47 (L): -2.378 0.204 ----- 0.235 -0.313 0.311 RESID 48 (E): 0.482 0.331 ----- 0.545 -0.319 -0.400 RESID 49 (L): -0.085 0.768 ----- 1.149 0.466 0.247 RESID 50 (E): -0.667 -0.056 ----- 0.665 0.867 0.463 RESID 51 (D): -1.649 -0.031 ----- 0.342 0.506 -0.010 RESID 52 (E): -1.104 0.063 ----- 0.447 0.271 0.463 RESID 53 (F): -3.671 0.270 ----- 1.591 0.309 0.510 RESID 54 (G): 4.146 ----- ----- 2.030 ----- -0.143 RESID 55 (T): -1.162 0.022 ----- -0.847 -0.924 -0.291 RESID 56 (E): 0.231 -0.239 ----- 1.061 0.247 -0.236 RESID 57 (I): 1.167 -0.273 ----- 0.446 -0.556 1.037 RESID 58 (S): 4.399 0.091 ----- -1.250 0.057 1.071 RESID 59 (D): -0.214 -0.268 ----- 1.516 -1.293 0.065 RESID 60 (E): -0.433 -0.111 ----- 0.634 0.582 0.047 RESID 61 (D): -1.124 0.143 ----- 0.000 1.200 -0.820 RESID 62 (A): 3.116 -0.337 ----- 1.152 -0.042 1.000 RESID 63 (E): -0.790 -0.306 ----- 1.031 -0.564 -0.598 RESID 64 (K): 0.266 -0.055 ----- -0.476 -0.890 -0.516 RESID 65 (I): 1.386 -0.069 ----- -0.971 1.209 -0.868 RESID 66 (E): -0.746 -0.196 ----- 1.358 -0.270 -0.540 RESID 67 (T): -4.845 1.025 ----- -2.028 1.625 -0.152 RESID 68 (V): 0.689 -0.223 ----- 0.719 0.006 -0.572 RESID 69 (G): 0.722 ----- ----- 1.180 ----- 1.640 RESID 70 (A): -2.099 0.083 ----- 0.617 0.886 -0.721 RESID 71 (A): 2.552 -0.305 ----- 1.993 -1.513 0.162 RESID 72 (V): -2.490 -0.300 ----- 1.122 0.793 0.836 RESID 73 (D): -0.408 -0.011 ----- 0.113 -0.962 0.230 RESID 74 (Y): 0.758 -0.495 ----- 1.241 -1.245 0.393 RESID 75 (I): 1.552 -0.174 ----- -0.540 -0.362 -0.636 RESID 76 (V): -0.817 0.010 ----- -0.052 0.109 0.407 RESID 77 (S): -1.433 0.135 ----- 0.113 0.469 -0.025 RESID 78 (N): -0.068 0.137 ----- 1.656 0.118 0.052 DATA CS_STAT_INFO N RMS: 2.118 ppm Count: 77 Average Difference: 0.228 +/- 2.119 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 79 Average Difference: 0.000 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 77 Average Difference: -0.405 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 74 Average Difference: -0.193 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 77 Average Difference: -0.064 +/- 0.599 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 116.130 -1.129 RESID 2 (T): HA 4.526 4.526 4.492 0.034 RESID 2 (T): CA 60.675 60.675 60.989 -0.314 RESID 2 (T): CB 72.146 72.146 70.526 1.620 RESID 2 (T): H 9.030 9.030 7.889 1.141 RESID 3 (R): N 121.859 121.859 121.336 0.523 RESID 3 (R): HA 3.637 3.637 3.935 -0.298 RESID 3 (R): CA 60.732 60.732 59.442 1.290 RESID 3 (R): CB 29.347 29.347 29.931 -0.584 RESID 3 (R): H 9.059 9.059 8.755 0.304 RESID 4 (E): N 117.138 117.138 120.323 -3.185 RESID 4 (E): HA 3.974 3.974 4.003 -0.029 RESID 4 (E): CA 60.239 60.239 59.541 0.698 RESID 4 (E): CB 29.380 29.380 29.177 0.202 RESID 4 (E): H 8.711 8.711 8.177 0.534 RESID 5 (E): N 120.237 120.237 118.647 1.590 RESID 5 (E): HA 4.056 4.056 4.084 -0.028 RESID 5 (E): CA 59.592 59.592 59.485 0.107 RESID 5 (E): CB 30.197 30.197 29.097 1.100 RESID 5 (E): H 7.701 7.701 8.417 -0.716 RESID 6 (V): N 121.083 121.083 119.752 1.331 RESID 6 (V): HA 3.734 3.734 3.563 0.171 RESID 6 (V): CA 67.696 67.696 66.987 0.709 RESID 6 (V): CB 31.300 31.300 31.282 0.018 RESID 6 (V): H 8.121 8.121 7.915 0.206 RESID 7 (L): N 121.074 121.074 120.244 0.830 RESID 7 (L): HA 3.940 3.940 3.908 0.032 RESID 7 (L): CA 58.970 58.970 58.168 0.802 RESID 7 (L): CB 41.053 41.053 41.521 -0.468 RESID 7 (L): H 8.868 8.868 8.235 0.633 RESID 8 (Q): N 116.719 116.719 118.887 -2.168 RESID 8 (Q): HA 4.045 4.045 3.831 0.214 RESID 8 (Q): CA 59.336 59.336 59.442 -0.106 RESID 8 (Q): CB 28.779 28.779 28.543 0.236 RESID 8 (Q): H 7.951 7.951 8.736 -0.785 RESID 9 (K): N 119.603 119.603 120.429 -0.826 RESID 9 (K): HA 4.178 4.178 4.034 0.144 RESID 9 (K): CA 59.793 59.793 59.477 0.316 RESID 9 (K): CB 33.575 33.575 32.076 1.499 RESID 9 (K): H 7.762 7.762 8.133 -0.371 RESID 10 (V): N 121.142 121.142 119.068 2.074 RESID 10 (V): HA 3.716 3.716 3.630 0.086 RESID 10 (V): CA 67.706 67.706 66.904 0.802 RESID 10 (V): CB 31.544 31.544 31.719 -0.175 RESID 10 (V): H 9.283 9.283 8.298 0.985 RESID 11 (A): N 122.653 122.653 121.459 1.194 RESID 11 (A): HA 3.979 3.979 3.950 0.029 RESID 11 (A): CA 56.217 56.217 55.360 0.857 RESID 11 (A): CB 17.867 17.867 18.194 -0.327 RESID 11 (A): H 9.354 9.354 8.093 1.261 RESID 12 (K): N 117.599 117.599 119.840 -2.241 RESID 12 (K): HA 4.037 4.037 4.096 -0.059 RESID 12 (K): CA 59.282 59.282 59.358 -0.076 RESID 12 (K): CB 32.022 32.022 32.726 -0.704 RESID 12 (K): H 7.459 7.459 8.068 -0.609 RESID 13 (I): N 121.205 121.205 119.394 1.811 RESID 13 (I): HA 3.929 3.929 3.742 0.187 RESID 13 (I): CA 66.132 66.132 65.525 0.607 RESID 13 (I): CB 38.785 38.785 37.880 0.905 RESID 13 (I): H 7.908 7.908 8.600 -0.692 RESID 14 (I): N 121.498 121.498 119.223 2.275 RESID 14 (I): HA 3.885 3.885 3.871 0.014 RESID 14 (I): CA 64.169 64.169 65.596 -1.427 RESID 14 (I): CB 36.055 36.055 37.844 -1.789 RESID 14 (I): H 9.178 9.178 8.366 0.812 RESID 15 (S): N 115.799 115.799 115.102 0.697 RESID 15 (S): HA 4.658 4.658 4.424 0.234 RESID 15 (S): CA 61.294 61.294 61.134 0.160 RESID 15 (S): CB 63.906 63.906 62.864 1.042 RESID 15 (S): H 8.297 8.297 8.110 0.187 RESID 16 (N): N 118.370 118.370 118.358 0.012 RESID 16 (N): HA 4.805 4.805 4.724 0.081 RESID 16 (N): CA 54.562 54.562 55.271 -0.709 RESID 16 (N): CB 39.930 39.930 39.444 0.486 RESID 16 (N): H 7.401 7.401 8.025 -0.624 RESID 17 (H): N 115.522 115.522 118.779 -3.257 RESID 17 (H): HA 4.354 4.354 4.367 -0.013 RESID 17 (H): CA 57.164 57.164 58.742 -1.579 RESID 17 (H): CB 31.465 31.465 30.592 0.873 RESID 17 (H): H 7.849 7.849 8.131 -0.282 RESID 18 (F): N 117.284 117.284 117.344 -0.060 RESID 18 (F): HA 4.960 4.960 4.625 0.335 RESID 18 (F): CA 56.635 56.635 57.645 -1.010 RESID 18 (F): CB 41.815 41.815 40.513 1.302 RESID 18 (F): H 8.434 8.434 7.861 0.573 RESID 19 (D): N 120.589 120.589 118.948 1.641 RESID 19 (D): HA 4.732 4.732 4.656 0.076 RESID 19 (D): CA 54.196 54.196 54.352 -0.156 RESID 19 (D): CB 38.993 38.993 40.508 -1.515 RESID 19 (D): H 8.615 8.615 8.639 -0.024 RESID 20 (I): N 121.099 121.099 120.810 0.289 RESID 20 (I): HA 4.411 4.411 4.182 0.229 RESID 20 (I): CA 60.044 60.044 60.649 -0.605 RESID 20 (I): CB 40.521 40.521 40.000 0.521 RESID 20 (I): H 7.937 7.937 7.848 0.089 RESID 21 (E): N 125.091 125.091 124.037 1.054 RESID 21 (E): HA 4.388 4.388 4.547 -0.159 RESID 21 (E): CA 56.847 56.847 55.254 1.593 RESID 21 (E): CB 30.645 30.645 31.636 -0.991 RESID 21 (E): H 8.191 8.191 8.736 -0.545 RESID 22 (A): N 125.431 125.431 128.937 -3.506 RESID 22 (A): HA 3.891 3.891 4.216 -0.325 RESID 22 (A): CA 56.073 56.073 54.527 1.546 RESID 22 (A): CB 18.004 18.004 18.891 -0.887 RESID 22 (A): H 9.011 9.011 8.501 0.510 RESID 23 (D): N 113.394 113.394 116.679 -3.285 RESID 23 (D): HA 4.388 4.388 4.535 -0.147 RESID 23 (D): CA 55.718 55.718 56.069 -0.351 RESID 23 (D): CB 40.072 40.072 41.450 -1.378 RESID 23 (D): H 8.452 8.452 8.518 -0.066 RESID 24 (Q): N 116.571 116.571 117.795 -1.224 RESID 24 (Q): HA 4.319 4.319 4.247 0.072 RESID 24 (Q): CA 55.293 55.293 56.469 -1.176 RESID 24 (Q): CB 29.495 29.495 28.893 0.602 RESID 24 (Q): H 7.805 7.805 7.910 -0.105 RESID 25 (V): N 121.068 121.068 118.262 2.806 RESID 25 (V): HA 3.603 3.603 3.829 -0.226 RESID 25 (V): CA 64.923 64.923 63.525 1.398 RESID 25 (V): CB 31.708 31.708 30.894 0.814 RESID 25 (V): H 7.416 7.416 7.656 -0.240 RESID 26 (T): N 116.219 116.219 119.183 -2.964 RESID 26 (T): HA 4.740 4.740 4.534 0.206 RESID 26 (T): CA 58.834 58.834 59.668 -0.834 RESID 26 (T): CB 72.672 72.672 71.918 0.754 RESID 26 (T): H 6.819 6.819 7.527 -0.708 RESID 27 (D): N 117.482 117.482 123.281 -5.799 RESID 27 (D): HA 4.018 4.018 4.460 -0.442 RESID 27 (D): CA 56.643 56.643 56.076 0.567 RESID 27 (D): CB 41.696 41.696 40.501 1.195 RESID 27 (D): H 8.717 8.717 8.806 -0.089 RESID 28 (Q): N 114.554 114.554 117.653 -3.099 RESID 28 (Q): HA 4.164 4.164 4.369 -0.205 RESID 28 (Q): CA 56.556 56.556 55.440 1.116 RESID 28 (Q): CB 28.919 28.919 29.458 -0.539 RESID 28 (Q): H 7.781 7.781 7.440 0.341 RESID 29 (L): N 121.505 121.505 120.900 0.605 RESID 29 (L): HA 3.992 3.992 4.494 -0.502 RESID 29 (L): CA 56.911 56.911 53.731 3.180 RESID 29 (L): CB 42.095 42.095 42.641 -0.546 RESID 29 (L): H 7.133 7.133 7.509 -0.376 RESID 30 (N): N 127.369 127.369 120.650 6.719 RESID 30 (N): HA 4.972 4.972 4.530 0.442 RESID 30 (N): CA 52.906 52.906 53.544 -0.638 RESID 30 (N): CB 40.703 40.703 39.504 1.199 RESID 30 (N): H 9.634 9.634 8.241 1.393 RESID 31 (I): N 125.769 125.769 126.454 -0.685 RESID 31 (I): HA 3.123 3.123 3.504 -0.381 RESID 31 (I): CA 65.078 65.078 64.732 0.346 RESID 31 (I): CB 37.818 37.818 37.608 0.210 RESID 31 (I): H 8.245 8.245 8.629 -0.384 RESID 32 (K): N 117.526 117.526 118.911 -1.385 RESID 32 (K): HA 4.083 4.083 3.763 0.320 RESID 32 (K): CA 59.430 59.430 60.055 -0.625 RESID 32 (K): CB 32.632 32.632 32.178 0.454 RESID 32 (K): H 8.087 8.087 7.550 0.537 RESID 33 (D): N 117.165 117.165 117.488 -0.323 RESID 33 (D): HA 4.485 4.485 4.557 -0.072 RESID 33 (D): CA 56.442 56.442 56.105 0.337 RESID 33 (D): CB 41.081 41.081 40.926 0.155 RESID 33 (D): H 8.411 8.411 7.822 0.589 RESID 34 (D): N 115.976 115.976 119.428 -3.452 RESID 34 (D): HA 4.779 4.779 4.359 0.420 RESID 34 (D): CA 56.825 56.825 56.472 0.353 RESID 34 (D): CB 41.631 41.631 41.144 0.487 RESID 34 (D): H 8.419 8.419 8.112 0.307 RESID 35 (L): N 114.532 114.532 117.797 -3.265 RESID 35 (L): HA 4.455 4.455 4.250 0.205 RESID 35 (L): CA 53.991 53.991 55.528 -1.537 RESID 35 (L): CB 40.522 40.522 42.112 -1.590 RESID 35 (L): H 6.650 6.650 7.881 -1.231 RESID 36 (N): N 114.878 114.878 114.873 0.005 RESID 36 (N): HA 4.533 4.533 4.484 0.049 RESID 36 (N): CA 54.018 54.018 53.846 0.172 RESID 36 (N): CB 37.197 37.197 36.907 0.290 RESID 36 (N): H 7.237 7.237 7.473 -0.236 RESID 37 (A): N 119.952 119.952 120.465 -0.513 RESID 37 (A): HA 4.389 4.389 4.254 0.135 RESID 37 (A): CA 53.633 53.633 53.480 0.153 RESID 37 (A): CB 21.874 21.874 19.712 2.162 RESID 37 (A): H 7.625 7.625 7.343 0.282 RESID 38 (D): N 121.225 121.225 121.631 -0.406 RESID 38 (D): HA 4.784 4.784 4.598 0.186 RESID 38 (D): CA 52.822 52.822 55.023 -2.201 RESID 38 (D): CB 41.926 41.926 42.630 -0.704 RESID 38 (D): H 8.186 8.186 8.780 -0.594 RESID 39 (S): N 113.722 113.722 116.044 -2.322 RESID 39 (S): HA 4.138 4.138 4.359 -0.221 RESID 39 (S): CA 63.220 63.220 60.916 2.304 RESID 39 (S): H 8.919 8.919 8.510 0.409 RESID 40 (I): N 123.493 123.493 123.224 0.269 RESID 40 (I): HA 3.904 3.904 3.787 0.117 RESID 40 (I): CA 64.350 64.350 63.718 0.632 RESID 40 (I): CB 37.141 37.141 36.438 0.703 RESID 40 (I): H 7.844 7.844 8.477 -0.633 RESID 41 (S): N 117.881 117.881 115.558 2.323 RESID 41 (S): HA 4.398 4.398 3.911 0.487 RESID 41 (S): CA 62.204 62.204 61.274 0.930 RESID 41 (S): CB 63.445 63.445 62.489 0.956 RESID 41 (S): H 8.381 8.381 8.425 -0.044 RESID 42 (V): N 121.117 121.117 121.521 -0.404 RESID 42 (V): HA 3.737 3.737 3.925 -0.188 RESID 42 (V): CA 67.910 67.910 66.362 1.548 RESID 42 (V): CB 31.642 31.642 31.225 0.417 RESID 42 (V): H 8.336 8.336 7.993 0.343 RESID 43 (M): N 119.377 119.377 117.323 2.054 RESID 43 (M): HA 4.187 4.187 4.148 0.039 RESID 43 (M): CA 58.827 58.827 58.455 0.372 RESID 43 (M): CB 31.892 31.892 32.340 -0.448 RESID 43 (M): H 7.739 7.739 7.938 -0.199 RESID 44 (E): N 118.457 118.457 118.182 0.275 RESID 44 (E): HA 3.946 3.946 4.089 -0.143 RESID 44 (E): CA 59.754 59.754 59.134 0.620 RESID 44 (E): CB 29.654 29.654 29.879 -0.225 RESID 44 (E): H 8.448 8.448 7.549 0.899 RESID 45 (F): N 121.629 121.629 119.718 1.911 RESID 45 (F): HA 3.920 3.920 4.426 -0.506 RESID 45 (F): CA 61.060 61.060 61.170 -0.110 RESID 45 (F): CB 38.863 38.863 38.320 0.543 RESID 45 (F): H 8.044 8.044 8.071 -0.027 RESID 46 (V): N 120.564 120.564 118.519 2.045 RESID 46 (V): HA 2.997 2.997 3.838 -0.841 RESID 46 (V): CA 67.527 67.527 64.756 2.771 RESID 46 (V): CB 31.529 31.529 31.498 0.031 RESID 46 (V): H 8.351 8.351 8.529 -0.178 RESID 47 (L): N 118.809 118.809 121.365 -2.556 RESID 47 (L): HA 4.196 4.196 4.019 0.177 RESID 47 (L): CA 58.312 58.312 57.953 0.359 RESID 47 (L): CB 41.665 41.665 42.090 -0.425 RESID 47 (L): H 8.093 8.093 7.656 0.437 RESID 48 (E): N 119.870 119.870 119.832 0.038 RESID 48 (E): HA 4.231 4.231 3.879 0.352 RESID 48 (E): CA 59.855 59.855 59.395 0.460 RESID 48 (E): CB 28.790 28.790 29.154 -0.364 RESID 48 (E): H 7.700 7.700 8.157 -0.457 RESID 49 (L): N 120.332 120.332 120.120 0.212 RESID 49 (L): HA 3.991 3.991 3.425 0.566 RESID 49 (L): CA 58.728 58.728 57.630 1.098 RESID 49 (L): CB 42.362 42.362 42.164 0.198 RESID 49 (L): H 8.131 8.131 8.069 0.062 RESID 50 (E): N 117.635 117.635 118.093 -0.458 RESID 50 (E): HA 3.965 3.965 4.033 -0.068 RESID 50 (E): CA 59.885 59.885 59.292 0.593 RESID 50 (E): CB 29.781 29.781 28.947 0.834 RESID 50 (E): H 8.326 8.326 7.896 0.430 RESID 51 (D): N 118.717 118.717 120.435 -1.718 RESID 51 (D): HA 4.408 4.408 4.458 -0.050 RESID 51 (D): CA 56.975 56.975 56.724 0.251 RESID 51 (D): CB 41.617 41.617 41.091 0.526 RESID 51 (D): H 7.958 7.958 8.012 -0.054 RESID 52 (E): N 118.793 118.793 119.889 -1.096 RESID 52 (E): HA 3.987 3.987 3.911 0.076 RESID 52 (E): CA 59.346 59.346 58.785 0.561 RESID 52 (E): CB 29.832 29.832 29.522 0.310 RESID 52 (E): H 8.619 8.619 8.197 0.422 RESID 53 (F): N 112.017 112.017 115.785 -3.768 RESID 53 (F): HA 4.620 4.620 4.351 0.269 RESID 53 (F): CA 59.090 59.090 57.730 1.360 RESID 53 (F): CB 39.471 39.471 39.201 0.270 RESID 53 (F): H 8.040 8.040 7.526 0.514 RESID 54 (G): N 111.599 111.599 107.396 4.203 RESID 54 (G): CA 47.380 47.380 45.476 1.904 RESID 54 (G): H 7.902 7.902 7.935 -0.033 RESID 55 (T): N 113.034 113.034 114.597 -1.563 RESID 55 (T): HA 4.631 4.631 4.687 -0.056 RESID 55 (T): CA 59.672 59.672 60.011 -0.339 RESID 55 (T): CB 70.866 70.866 71.075 -0.209 RESID 55 (T): H 7.652 7.652 7.798 -0.146 RESID 56 (E): N 124.034 124.034 124.209 -0.175 RESID 56 (E): HA 4.368 4.368 4.561 -0.193 RESID 56 (E): CA 56.035 56.035 55.250 0.785 RESID 56 (E): CB 31.008 31.008 30.105 0.903 RESID 56 (E): H 8.237 8.237 8.510 -0.273 RESID 57 (I): N 128.249 128.249 127.715 0.534 RESID 57 (I): HA 4.214 4.214 4.535 -0.321 RESID 57 (I): CA 60.964 60.964 60.561 0.403 RESID 57 (I): CB 38.672 38.672 38.735 -0.063 RESID 57 (I): H 9.623 9.623 8.635 0.988 RESID 58 (S): N 126.591 126.591 123.119 3.472 RESID 58 (S): HA 4.432 4.432 4.336 0.096 RESID 58 (S): CA 58.130 58.130 59.315 -1.185 RESID 58 (S): CB 64.660 64.660 64.400 0.260 RESID 58 (S): H 9.295 9.295 8.481 0.814 RESID 59 (D): N 122.348 122.348 121.310 1.038 RESID 59 (D): HA 4.246 4.246 4.513 -0.267 RESID 59 (D): CA 58.093 58.093 56.231 1.862 RESID 59 (D): CB 39.810 39.810 41.033 -1.223 RESID 59 (D): H 8.899 8.899 8.844 0.055 RESID 60 (E): N 118.382 118.382 119.809 -1.427 RESID 60 (E): HA 4.020 4.020 4.148 -0.128 RESID 60 (E): CA 59.385 59.385 58.811 0.574 RESID 60 (E): CB 29.555 29.555 28.883 0.672 RESID 60 (E): H 8.554 8.554 8.545 0.009 RESID 61 (D): N 119.970 119.970 121.240 -1.270 RESID 61 (D): HA 4.419 4.419 4.310 0.109 RESID 61 (D): CA 56.888 56.888 57.231 -0.343 RESID 61 (D): CB 41.119 41.119 39.997 1.122 RESID 61 (D): H 7.746 7.746 8.618 -0.872 RESID 62 (A): N 122.725 122.725 119.899 2.826 RESID 62 (A): HA 3.653 3.653 3.973 -0.320 RESID 62 (A): CA 55.165 55.165 54.176 0.989 RESID 62 (A): CB 18.429 18.429 18.599 -0.170 RESID 62 (A): H 8.465 8.465 7.502 0.963 RESID 63 (E): N 114.767 114.767 114.920 -0.153 RESID 63 (E): HA 3.989 3.989 4.360 -0.371 RESID 63 (E): CA 58.852 58.852 57.609 1.243 RESID 63 (E): CB 29.829 29.829 30.217 -0.388 RESID 63 (E): H 7.447 7.447 7.969 -0.522 RESID 64 (K): N 115.365 115.365 118.071 -2.706 RESID 64 (K): HA 4.303 4.303 4.266 0.037 RESID 64 (K): CA 56.480 56.480 57.558 -1.078 RESID 64 (K): CB 32.944 32.944 34.015 -1.071 RESID 64 (K): H 7.212 7.212 7.749 -0.537 RESID 65 (I): N 119.443 119.443 116.776 2.667 RESID 65 (I): HA 3.941 3.941 4.062 -0.121 RESID 65 (I): CA 61.376 61.376 61.864 -0.488 RESID 65 (I): CB 36.920 36.920 35.385 1.535 RESID 65 (I): H 7.278 7.278 8.198 -0.920 RESID 66 (E): N 121.135 121.135 120.461 0.674 RESID 66 (E): HA 4.362 4.362 4.549 -0.187 RESID 66 (E): CA 57.157 57.157 55.398 1.759 RESID 66 (E): CB 31.560 31.560 30.791 0.769 RESID 66 (E): H 7.991 7.991 8.482 -0.491 RESID 67 (T): N 106.492 106.492 109.776 -3.284 RESID 67 (T): HA 5.437 5.437 4.606 0.831 RESID 67 (T): CA 58.353 58.353 59.780 -1.427 RESID 67 (T): CB 72.869 72.869 71.580 1.289 RESID 67 (T): H 7.221 7.221 7.324 -0.103 RESID 68 (V): N 121.769 121.769 121.973 -0.204 RESID 68 (V): HA 3.394 3.394 3.621 -0.227 RESID 68 (V): CA 67.329 67.329 67.550 -0.221 RESID 68 (V): CB 31.346 31.346 31.408 -0.062 RESID 68 (V): H 8.426 8.426 8.967 -0.541 RESID 69 (G): N 107.148 107.148 105.717 1.431 RESID 69 (G): CA 47.471 47.471 46.368 1.103 RESID 69 (G): H 9.303 9.303 7.681 1.622 RESID 70 (A): N 122.039 122.039 123.685 -1.646 RESID 70 (A): HA 4.298 4.298 4.050 0.248 RESID 70 (A): CA 55.008 55.008 54.230 0.777 RESID 70 (A): CB 19.073 19.073 18.416 0.657 RESID 70 (A): H 7.755 7.755 8.471 -0.716 RESID 71 (A): N 122.840 122.840 121.279 1.561 RESID 71 (A): HA 3.983 3.983 4.227 -0.244 RESID 71 (A): CA 56.013 56.013 54.252 1.761 RESID 71 (A): CB 17.879 17.879 19.199 -1.320 RESID 71 (A): H 7.917 7.917 7.797 0.120 RESID 72 (V): N 117.746 117.746 119.809 -2.063 RESID 72 (V): HA 3.301 3.301 3.577 -0.276 RESID 72 (V): CA 66.486 66.486 65.473 1.013 RESID 72 (V): CB 31.930 31.930 31.193 0.737 RESID 72 (V): H 8.392 8.392 7.480 0.912 RESID 73 (D): N 118.392 118.392 118.982 -0.590 RESID 73 (D): HA 4.314 4.314 4.332 -0.018 RESID 73 (D): CA 57.597 57.597 57.007 0.590 RESID 73 (D): CB 40.059 40.059 40.968 -0.909 RESID 73 (D): H 8.645 8.645 8.409 0.236 RESID 74 (Y): N 121.820 121.820 120.435 1.385 RESID 74 (Y): HA 3.899 3.899 4.409 -0.510 RESID 74 (Y): CA 62.369 62.369 61.215 1.153 RESID 74 (Y): CB 38.290 38.290 39.624 -1.334 RESID 74 (Y): H 8.072 8.072 7.660 0.412 RESID 75 (I): N 120.879 120.879 119.401 1.478 RESID 75 (I): HA 3.418 3.418 3.546 -0.128 RESID 75 (I): CA 63.464 63.464 63.894 -0.430 RESID 75 (I): CB 36.323 36.323 36.607 -0.284 RESID 75 (I): H 8.067 8.067 8.432 -0.365 RESID 76 (V): N 119.356 119.356 119.219 0.137 RESID 76 (V): HA 3.598 3.598 3.607 -0.009 RESID 76 (V): CA 66.145 66.145 66.215 -0.070 RESID 76 (V): CB 31.861 31.861 31.602 0.259 RESID 76 (V): H 8.681 8.681 8.328 0.353 RESID 77 (S): N 113.582 113.582 113.053 0.529 RESID 77 (S): HA 4.280 4.280 4.089 0.191 RESID 77 (S): CA 60.976 60.976 60.536 0.440 RESID 77 (S): CB 63.696 63.696 63.253 0.443 RESID 77 (S): H 7.846 7.846 7.872 -0.026 RESID 78 (N): N 118.061 118.061 117.489 0.572 RESID 78 (N): HA 4.728 4.728 4.520 0.208 RESID 78 (N): CA 54.727 54.727 53.438 1.288 RESID 78 (N): CB 39.142 39.142 38.871 0.271 RESID 78 (N): H 7.801 7.801 7.846 -0.045 N HA C CA CB H RESID 3 (R): 0.523 -0.298 ----- 1.290 -0.584 0.304 RESID 4 (E): -3.185 -0.029 ----- 0.698 0.202 0.534 RESID 5 (E): 1.590 -0.028 ----- 0.107 1.100 -0.716 RESID 6 (V): 1.331 0.171 ----- 0.709 0.018 0.206 RESID 7 (L): 0.830 0.032 ----- 0.802 -0.468 0.633 RESID 8 (Q): -2.168 0.214 ----- -0.106 0.236 -0.785 RESID 9 (K): -0.826 0.144 ----- 0.316 1.499 -0.371 RESID 10 (V): 2.074 0.086 ----- 0.802 -0.175 0.985 RESID 11 (A): 1.194 0.029 ----- 0.857 -0.327 1.261 RESID 12 (K): -2.241 -0.059 ----- -0.076 -0.704 -0.609 RESID 13 (I): 1.811 0.187 ----- 0.607 0.905 -0.692 RESID 14 (I): 2.275 0.014 ----- -1.427 -1.789 0.812 RESID 15 (S): 0.697 0.234 ----- 0.160 1.042 0.187 RESID 16 (N): 0.012 0.081 ----- -0.709 0.486 -0.624 RESID 17 (H): -3.257 -0.013 ----- -1.579 0.873 -0.282 RESID 18 (F): -0.060 0.335 ----- -1.010 1.302 0.573 RESID 19 (D): 1.641 0.076 ----- -0.156 -1.515 -0.024 RESID 20 (I): 0.289 0.229 ----- -0.605 0.521 0.089 RESID 21 (E): 1.054 -0.159 ----- 1.593 -0.991 -0.545 RESID 22 (A): -3.506 -0.325 ----- 1.546 -0.887 0.510 RESID 23 (D): -3.285 -0.147 ----- -0.351 -1.378 -0.066 RESID 24 (Q): -1.224 0.072 ----- -1.176 0.602 -0.105 RESID 25 (V): 2.806 -0.226 ----- 1.398 0.814 -0.240 RESID 26 (T): -2.964 0.206 ----- -0.834 0.754 -0.708 RESID 27 (D): -5.799 -0.442 ----- 0.567 1.195 -0.089 RESID 28 (Q): -3.099 -0.205 ----- 1.116 -0.539 0.341 RESID 29 (L): 0.605 -0.502 ----- 3.180 -0.546 -0.376 RESID 30 (N): 6.719 0.442 ----- -0.638 1.199 1.393 RESID 31 (I): -0.685 -0.381 ----- 0.346 0.210 -0.384 RESID 32 (K): -1.385 0.320 ----- -0.625 0.454 0.537 RESID 33 (D): -0.323 -0.072 ----- 0.337 0.155 0.589 RESID 34 (D): -3.452 0.420 ----- 0.353 0.487 0.307 RESID 35 (L): -3.265 0.205 ----- -1.537 -1.590 -1.231 RESID 36 (N): 0.005 0.049 ----- 0.172 0.290 -0.236 RESID 37 (A): -0.513 0.135 ----- 0.153 2.162 0.282 RESID 38 (D): -0.406 0.186 ----- -2.201 -0.704 -0.594 RESID 39 (S): -2.322 -0.221 ----- 2.304 ----- 0.409 RESID 40 (I): 0.269 0.117 ----- 0.632 0.703 -0.633 RESID 41 (S): 2.323 0.487 ----- 0.930 0.956 -0.044 RESID 42 (V): -0.404 -0.188 ----- 1.548 0.417 0.343 RESID 43 (M): 2.054 0.039 ----- 0.372 -0.448 -0.199 RESID 44 (E): 0.275 -0.143 ----- 0.620 -0.225 0.899 RESID 45 (F): 1.911 -0.506 ----- -0.110 0.543 -0.027 RESID 46 (V): 2.045 -0.841 ----- 2.771 0.031 -0.178 RESID 47 (L): -2.556 0.177 ----- 0.359 -0.425 0.437 RESID 48 (E): 0.038 0.352 ----- 0.460 -0.364 -0.457 RESID 49 (L): 0.212 0.566 ----- 1.098 0.198 0.062 RESID 50 (E): -0.458 -0.068 ----- 0.593 0.834 0.430 RESID 51 (D): -1.718 -0.050 ----- 0.251 0.526 -0.054 RESID 52 (E): -1.096 0.076 ----- 0.561 0.310 0.422 RESID 53 (F): -3.768 0.269 ----- 1.360 0.270 0.514 RESID 54 (G): 4.203 ----- ----- 1.904 ----- -0.033 RESID 55 (T): -1.563 -0.056 ----- -0.339 -0.209 -0.146 RESID 56 (E): -0.175 -0.193 ----- 0.785 0.903 -0.273 RESID 57 (I): 0.534 -0.321 ----- 0.403 -0.063 0.988 RESID 58 (S): 3.472 0.096 ----- -1.185 0.260 0.814 RESID 59 (D): 1.038 -0.267 ----- 1.862 -1.223 0.055 RESID 60 (E): -1.427 -0.128 ----- 0.574 0.672 0.009 RESID 61 (D): -1.270 0.109 ----- -0.343 1.122 -0.872 RESID 62 (A): 2.826 -0.320 ----- 0.989 -0.170 0.963 RESID 63 (E): -0.153 -0.371 ----- 1.243 -0.388 -0.522 RESID 64 (K): -2.706 0.037 ----- -1.078 -1.071 -0.537 RESID 65 (I): 2.667 -0.121 ----- -0.488 1.535 -0.920 RESID 66 (E): 0.674 -0.187 ----- 1.759 0.769 -0.491 RESID 67 (T): -3.284 0.831 ----- -1.427 1.289 -0.103 RESID 68 (V): -0.204 -0.227 ----- -0.221 -0.062 -0.541 RESID 69 (G): 1.431 ----- ----- 1.103 ----- 1.622 RESID 70 (A): -1.646 0.248 ----- 0.777 0.657 -0.716 RESID 71 (A): 1.561 -0.244 ----- 1.761 -1.320 0.120 RESID 72 (V): -2.063 -0.276 ----- 1.013 0.737 0.912 RESID 73 (D): -0.590 -0.018 ----- 0.590 -0.909 0.236 RESID 74 (Y): 1.385 -0.510 ----- 1.153 -1.334 0.412 RESID 75 (I): 1.478 -0.128 ----- -0.430 -0.284 -0.365 RESID 76 (V): 0.137 -0.009 ----- -0.070 0.259 0.353 RESID 77 (S): 0.529 0.191 ----- 0.440 0.443 -0.026 RESID 78 (N): 0.572 0.208 ----- 1.288 0.271 -0.045 DATA CS_STAT_INFO N RMS: 2.124 ppm Count: 77 Average Difference: 0.170 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 79 Average Difference: -0.001 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 77 Average Difference: -0.384 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 74 Average Difference: -0.151 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 77 Average Difference: -0.063 +/- 0.592 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.962 -0.961 RESID 2 (T): HA 4.526 4.526 4.481 0.045 RESID 2 (T): CA 60.675 60.675 60.770 -0.095 RESID 2 (T): CB 72.146 72.146 70.242 1.904 RESID 2 (T): H 9.030 9.030 7.818 1.212 RESID 3 (R): N 121.859 121.859 121.600 0.259 RESID 3 (R): HA 3.637 3.637 3.914 -0.277 RESID 3 (R): CA 60.732 60.732 59.382 1.350 RESID 3 (R): CB 29.347 29.347 29.919 -0.572 RESID 3 (R): H 9.059 9.059 8.744 0.315 RESID 4 (E): N 117.138 117.138 120.346 -3.208 RESID 4 (E): HA 3.974 3.974 4.014 -0.040 RESID 4 (E): CA 60.239 60.239 59.470 0.769 RESID 4 (E): CB 29.380 29.380 29.153 0.227 RESID 4 (E): H 8.711 8.711 8.020 0.691 RESID 5 (E): N 120.237 120.237 119.239 0.998 RESID 5 (E): HA 4.056 4.056 4.215 -0.159 RESID 5 (E): CA 59.592 59.592 59.562 0.030 RESID 5 (E): CB 30.197 30.197 28.996 1.201 RESID 5 (E): H 7.701 7.701 8.504 -0.803 RESID 6 (V): N 121.083 121.083 119.520 1.563 RESID 6 (V): HA 3.734 3.734 3.478 0.256 RESID 6 (V): CA 67.696 67.696 65.800 1.896 RESID 6 (V): CB 31.300 31.300 30.739 0.561 RESID 6 (V): H 8.121 8.121 8.026 0.095 RESID 7 (L): N 121.074 121.074 120.858 0.216 RESID 7 (L): HA 3.940 3.940 3.917 0.023 RESID 7 (L): CA 58.970 58.970 58.223 0.747 RESID 7 (L): CB 41.053 41.053 41.528 -0.474 RESID 7 (L): H 8.868 8.868 8.113 0.755 RESID 8 (Q): N 116.719 116.719 118.917 -2.198 RESID 8 (Q): HA 4.045 4.045 3.835 0.210 RESID 8 (Q): CA 59.336 59.336 59.453 -0.117 RESID 8 (Q): CB 28.779 28.779 28.569 0.210 RESID 8 (Q): H 7.951 7.951 8.637 -0.686 RESID 9 (K): N 119.603 119.603 120.547 -0.944 RESID 9 (K): HA 4.178 4.178 4.013 0.165 RESID 9 (K): CA 59.793 59.793 59.536 0.257 RESID 9 (K): CB 33.575 33.575 32.023 1.552 RESID 9 (K): H 7.762 7.762 8.167 -0.405 RESID 10 (V): N 121.142 121.142 118.925 2.217 RESID 10 (V): HA 3.716 3.716 3.720 -0.004 RESID 10 (V): CA 67.706 67.706 66.937 0.769 RESID 10 (V): CB 31.544 31.544 31.124 0.420 RESID 10 (V): H 9.283 9.283 8.287 0.996 RESID 11 (A): N 122.653 122.653 122.012 0.641 RESID 11 (A): HA 3.979 3.979 3.913 0.066 RESID 11 (A): CA 56.217 56.217 55.360 0.857 RESID 11 (A): CB 17.867 17.867 18.253 -0.386 RESID 11 (A): H 9.354 9.354 8.185 1.169 RESID 12 (K): N 117.599 117.599 119.702 -2.103 RESID 12 (K): HA 4.037 4.037 4.106 -0.069 RESID 12 (K): CA 59.282 59.282 59.357 -0.075 RESID 12 (K): CB 32.022 32.022 32.760 -0.738 RESID 12 (K): H 7.459 7.459 8.004 -0.545 RESID 13 (I): N 121.205 121.205 119.712 1.493 RESID 13 (I): HA 3.929 3.929 3.787 0.142 RESID 13 (I): CA 66.132 66.132 65.949 0.183 RESID 13 (I): CB 38.785 38.785 38.021 0.764 RESID 13 (I): H 7.908 7.908 8.651 -0.743 RESID 14 (I): N 121.498 121.498 118.964 2.534 RESID 14 (I): HA 3.885 3.885 3.959 -0.074 RESID 14 (I): CA 64.169 64.169 65.433 -1.264 RESID 14 (I): CB 36.055 36.055 37.803 -1.748 RESID 14 (I): H 9.178 9.178 8.306 0.872 RESID 15 (S): N 115.799 115.799 116.019 -0.220 RESID 15 (S): HA 4.658 4.658 4.349 0.309 RESID 15 (S): CA 61.294 61.294 61.448 -0.154 RESID 15 (S): CB 63.906 63.906 63.066 0.840 RESID 15 (S): H 8.297 8.297 8.246 0.051 RESID 16 (N): N 118.370 118.370 117.837 0.533 RESID 16 (N): HA 4.805 4.805 4.730 0.075 RESID 16 (N): CA 54.562 54.562 55.325 -0.763 RESID 16 (N): CB 39.930 39.930 39.119 0.811 RESID 16 (N): H 7.401 7.401 8.303 -0.901 RESID 17 (H): N 115.522 115.522 118.423 -2.901 RESID 17 (H): HA 4.354 4.354 4.372 -0.018 RESID 17 (H): CA 57.164 57.164 58.632 -1.468 RESID 17 (H): CB 31.465 31.465 30.606 0.859 RESID 17 (H): H 7.849 7.849 8.038 -0.189 RESID 18 (F): N 117.284 117.284 117.118 0.166 RESID 18 (F): HA 4.960 4.960 4.638 0.322 RESID 18 (F): CA 56.635 56.635 57.635 -1.000 RESID 18 (F): CB 41.815 41.815 40.298 1.517 RESID 18 (F): H 8.434 8.434 8.105 0.329 RESID 19 (D): N 120.589 120.589 119.373 1.216 RESID 19 (D): HA 4.732 4.732 4.733 -0.001 RESID 19 (D): CA 54.196 54.196 53.930 0.266 RESID 19 (D): CB 38.993 38.993 41.001 -2.007 RESID 19 (D): H 8.615 8.615 8.625 -0.010 RESID 20 (I): N 121.099 121.099 120.080 1.019 RESID 20 (I): HA 4.411 4.411 4.209 0.202 RESID 20 (I): CA 60.044 60.044 61.114 -1.070 RESID 20 (I): CB 40.521 40.521 39.435 1.086 RESID 20 (I): H 7.937 7.937 7.856 0.081 RESID 21 (E): N 125.091 125.091 124.798 0.293 RESID 21 (E): HA 4.388 4.388 4.441 -0.053 RESID 21 (E): CA 56.847 56.847 55.498 1.349 RESID 21 (E): CB 30.645 30.645 30.135 0.510 RESID 21 (E): H 8.191 8.191 8.744 -0.553 RESID 22 (A): N 125.431 125.431 128.685 -3.254 RESID 22 (A): HA 3.891 3.891 4.143 -0.252 RESID 22 (A): CA 56.073 56.073 54.694 1.379 RESID 22 (A): CB 18.004 18.004 19.019 -1.015 RESID 22 (A): H 9.011 9.011 8.563 0.448 RESID 23 (D): N 113.394 113.394 116.870 -3.476 RESID 23 (D): HA 4.388 4.388 4.612 -0.224 RESID 23 (D): CA 55.718 55.718 55.477 0.241 RESID 23 (D): CB 40.072 40.072 41.325 -1.254 RESID 23 (D): H 8.452 8.452 8.531 -0.079 RESID 24 (Q): N 116.571 116.571 118.199 -1.628 RESID 24 (Q): HA 4.319 4.319 4.202 0.117 RESID 24 (Q): CA 55.293 55.293 56.737 -1.444 RESID 24 (Q): CB 29.495 29.495 29.710 -0.215 RESID 24 (Q): H 7.805 7.805 7.443 0.362 RESID 25 (V): N 121.068 121.068 118.032 3.036 RESID 25 (V): HA 3.603 3.603 3.771 -0.168 RESID 25 (V): CA 64.923 64.923 63.511 1.412 RESID 25 (V): CB 31.708 31.708 30.857 0.852 RESID 25 (V): H 7.416 7.416 7.939 -0.523 RESID 26 (T): N 116.219 116.219 119.881 -3.662 RESID 26 (T): HA 4.740 4.740 4.588 0.152 RESID 26 (T): CA 58.834 58.834 58.802 0.032 RESID 26 (T): CB 72.672 72.672 71.424 1.248 RESID 26 (T): H 6.819 6.819 7.475 -0.656 RESID 27 (D): N 117.482 117.482 121.624 -4.142 RESID 27 (D): HA 4.018 4.018 4.527 -0.509 RESID 27 (D): CA 56.643 56.643 56.436 0.207 RESID 27 (D): CB 41.696 41.696 40.285 1.411 RESID 27 (D): H 8.717 8.717 8.768 -0.051 RESID 28 (Q): N 114.554 114.554 116.740 -2.186 RESID 28 (Q): HA 4.164 4.164 4.386 -0.222 RESID 28 (Q): CA 56.556 56.556 55.428 1.129 RESID 28 (Q): CB 28.919 28.919 29.382 -0.463 RESID 28 (Q): H 7.781 7.781 7.483 0.298 RESID 29 (L): N 121.505 121.505 121.447 0.058 RESID 29 (L): HA 3.992 3.992 4.443 -0.451 RESID 29 (L): CA 56.911 56.911 54.580 2.331 RESID 29 (L): CB 42.095 42.095 42.721 -0.626 RESID 29 (L): H 7.133 7.133 7.493 -0.360 RESID 30 (N): N 127.369 127.369 120.383 6.986 RESID 30 (N): HA 4.972 4.972 4.517 0.455 RESID 30 (N): CA 52.906 52.906 53.210 -0.304 RESID 30 (N): CB 40.703 40.703 39.019 1.684 RESID 30 (N): H 9.634 9.634 8.277 1.357 RESID 31 (I): N 125.769 125.769 126.422 -0.653 RESID 31 (I): HA 3.123 3.123 3.471 -0.348 RESID 31 (I): CA 65.078 65.078 65.316 -0.238 RESID 31 (I): CB 37.818 37.818 37.801 0.017 RESID 31 (I): H 8.245 8.245 8.636 -0.391 RESID 32 (K): N 117.526 117.526 120.373 -2.847 RESID 32 (K): HA 4.083 4.083 3.777 0.306 RESID 32 (K): CA 59.430 59.430 59.868 -0.438 RESID 32 (K): CB 32.632 32.632 31.408 1.224 RESID 32 (K): H 8.087 8.087 8.107 -0.020 RESID 33 (D): N 117.165 117.165 116.396 0.769 RESID 33 (D): HA 4.485 4.485 4.496 -0.011 RESID 33 (D): CA 56.442 56.442 56.431 0.011 RESID 33 (D): CB 41.081 41.081 40.317 0.764 RESID 33 (D): H 8.411 8.411 8.055 0.356 RESID 34 (D): N 115.976 115.976 119.507 -3.531 RESID 34 (D): HA 4.779 4.779 4.382 0.397 RESID 34 (D): CA 56.825 56.825 56.591 0.234 RESID 34 (D): CB 41.631 41.631 41.079 0.552 RESID 34 (D): H 8.419 8.419 8.067 0.352 RESID 35 (L): N 114.532 114.532 117.278 -2.746 RESID 35 (L): HA 4.455 4.455 4.318 0.137 RESID 35 (L): CA 53.991 53.991 55.029 -1.038 RESID 35 (L): CB 40.522 40.522 42.169 -1.647 RESID 35 (L): H 6.650 6.650 7.876 -1.226 RESID 36 (N): N 114.878 114.878 114.902 -0.024 RESID 36 (N): HA 4.533 4.533 4.464 0.069 RESID 36 (N): CA 54.018 54.018 53.367 0.651 RESID 36 (N): CB 37.197 37.197 37.768 -0.571 RESID 36 (N): H 7.237 7.237 7.416 -0.179 RESID 37 (A): N 119.952 119.952 119.529 0.423 RESID 37 (A): HA 4.389 4.389 4.382 0.007 RESID 37 (A): CA 53.633 53.633 53.031 0.603 RESID 37 (A): CB 21.874 21.874 19.728 2.146 RESID 37 (A): H 7.625 7.625 7.207 0.418 RESID 38 (D): N 121.225 121.225 121.432 -0.207 RESID 38 (D): HA 4.784 4.784 4.456 0.328 RESID 38 (D): CA 52.822 52.822 54.725 -1.903 RESID 38 (D): CB 41.926 41.926 42.246 -0.320 RESID 38 (D): H 8.186 8.186 8.454 -0.269 RESID 39 (S): N 113.722 113.722 119.043 -5.321 RESID 39 (S): HA 4.138 4.138 4.213 -0.075 RESID 39 (S): CA 63.220 63.220 60.968 2.252 RESID 39 (S): H 8.919 8.919 8.616 0.303 RESID 40 (I): N 123.493 123.493 121.957 1.536 RESID 40 (I): HA 3.904 3.904 3.791 0.113 RESID 40 (I): CA 64.350 64.350 64.106 0.244 RESID 40 (I): CB 37.141 37.141 37.558 -0.417 RESID 40 (I): H 7.844 7.844 8.085 -0.241 RESID 41 (S): N 117.881 117.881 115.983 1.898 RESID 41 (S): HA 4.398 4.398 3.979 0.419 RESID 41 (S): CA 62.204 62.204 61.836 0.368 RESID 41 (S): CB 63.445 63.445 62.839 0.606 RESID 41 (S): H 8.381 8.381 8.170 0.211 RESID 42 (V): N 121.117 121.117 121.765 -0.648 RESID 42 (V): HA 3.737 3.737 3.950 -0.213 RESID 42 (V): CA 67.910 67.910 65.929 1.981 RESID 42 (V): CB 31.642 31.642 32.109 -0.467 RESID 42 (V): H 8.336 8.336 7.872 0.464 RESID 43 (M): N 119.377 119.377 118.310 1.067 RESID 43 (M): HA 4.187 4.187 4.205 -0.018 RESID 43 (M): CA 58.827 58.827 57.672 1.155 RESID 43 (M): CB 31.892 31.892 32.300 -0.408 RESID 43 (M): H 7.739 7.739 8.048 -0.309 RESID 44 (E): N 118.457 118.457 118.686 -0.229 RESID 44 (E): HA 3.946 3.946 4.077 -0.131 RESID 44 (E): CA 59.754 59.754 58.752 1.002 RESID 44 (E): CB 29.654 29.654 29.762 -0.108 RESID 44 (E): H 8.448 8.448 7.574 0.874 RESID 45 (F): N 121.629 121.629 119.408 2.221 RESID 45 (F): HA 3.920 3.920 4.417 -0.497 RESID 45 (F): CA 61.060 61.060 61.462 -0.402 RESID 45 (F): CB 38.863 38.863 38.522 0.341 RESID 45 (F): H 8.044 8.044 8.205 -0.161 RESID 46 (V): N 120.564 120.564 118.351 2.213 RESID 46 (V): HA 2.997 2.997 3.872 -0.875 RESID 46 (V): CA 67.527 67.527 64.847 2.680 RESID 46 (V): CB 31.529 31.529 31.645 -0.116 RESID 46 (V): H 8.351 8.351 8.203 0.148 RESID 47 (L): N 118.809 118.809 121.514 -2.705 RESID 47 (L): HA 4.196 4.196 4.157 0.039 RESID 47 (L): CA 58.312 58.312 57.831 0.481 RESID 47 (L): CB 41.665 41.665 42.196 -0.530 RESID 47 (L): H 8.093 8.093 7.573 0.520 RESID 48 (E): N 119.870 119.870 119.829 0.041 RESID 48 (E): HA 4.231 4.231 3.846 0.385 RESID 48 (E): CA 59.855 59.855 59.532 0.323 RESID 48 (E): CB 28.790 28.790 29.029 -0.238 RESID 48 (E): H 7.700 7.700 8.132 -0.432 RESID 49 (L): N 120.332 120.332 119.677 0.655 RESID 49 (L): HA 3.991 3.991 3.309 0.682 RESID 49 (L): CA 58.728 58.728 57.451 1.277 RESID 49 (L): CB 42.362 42.362 41.688 0.674 RESID 49 (L): H 8.131 8.131 7.742 0.389 RESID 50 (E): N 117.635 117.635 119.797 -2.162 RESID 50 (E): HA 3.965 3.965 4.146 -0.180 RESID 50 (E): CA 59.885 59.885 59.126 0.759 RESID 50 (E): CB 29.781 29.781 29.536 0.245 RESID 50 (E): H 8.326 8.326 7.583 0.743 RESID 51 (D): N 118.717 118.717 119.980 -1.263 RESID 51 (D): HA 4.408 4.408 4.449 -0.041 RESID 51 (D): CA 56.975 56.975 56.435 0.540 RESID 51 (D): CB 41.617 41.617 41.007 0.611 RESID 51 (D): H 7.958 7.958 8.106 -0.148 RESID 52 (E): N 118.793 118.793 118.740 0.053 RESID 52 (E): HA 3.987 3.987 3.983 0.004 RESID 52 (E): CA 59.346 59.346 58.475 0.871 RESID 52 (E): CB 29.832 29.832 29.541 0.291 RESID 52 (E): H 8.619 8.619 8.152 0.467 RESID 53 (F): N 112.017 112.017 116.538 -4.521 RESID 53 (F): HA 4.620 4.620 4.427 0.193 RESID 53 (F): CA 59.090 59.090 57.846 1.244 RESID 53 (F): CB 39.471 39.471 39.082 0.389 RESID 53 (F): H 8.040 8.040 7.276 0.764 RESID 54 (G): N 111.599 111.599 107.847 3.752 RESID 54 (G): CA 47.380 47.380 45.208 2.172 RESID 54 (G): H 7.902 7.902 7.604 0.298 RESID 55 (T): N 113.034 113.034 113.394 -0.360 RESID 55 (T): HA 4.631 4.631 4.662 -0.031 RESID 55 (T): CA 59.672 59.672 59.700 -0.028 RESID 55 (T): CB 70.866 70.866 70.424 0.441 RESID 55 (T): H 7.652 7.652 7.846 -0.194 RESID 56 (E): N 124.034 124.034 125.022 -0.988 RESID 56 (E): HA 4.368 4.368 4.787 -0.419 RESID 56 (E): CA 56.035 56.035 55.261 0.774 RESID 56 (E): CB 31.008 31.008 30.122 0.886 RESID 56 (E): H 8.237 8.237 8.516 -0.279 RESID 57 (I): N 128.249 128.249 127.904 0.345 RESID 57 (I): HA 4.214 4.214 4.607 -0.393 RESID 57 (I): CA 60.964 60.964 60.514 0.450 RESID 57 (I): CB 38.672 38.672 38.470 0.202 RESID 57 (I): H 9.623 9.623 8.364 1.259 RESID 58 (S): N 126.591 126.591 122.984 3.607 RESID 58 (S): HA 4.432 4.432 4.348 0.084 RESID 58 (S): CA 58.130 58.130 58.735 -0.605 RESID 58 (S): CB 64.660 64.660 64.517 0.143 RESID 58 (S): H 9.295 9.295 9.096 0.199 RESID 59 (D): N 122.348 122.348 121.311 1.037 RESID 59 (D): HA 4.246 4.246 4.609 -0.363 RESID 59 (D): CA 58.093 58.093 56.178 1.915 RESID 59 (D): CB 39.810 39.810 41.134 -1.324 RESID 59 (D): H 8.899 8.899 8.791 0.108 RESID 60 (E): N 118.382 118.382 119.629 -1.247 RESID 60 (E): HA 4.020 4.020 4.177 -0.157 RESID 60 (E): CA 59.385 59.385 58.585 0.800 RESID 60 (E): CB 29.555 29.555 29.848 -0.293 RESID 60 (E): H 8.554 8.554 8.224 0.330 RESID 61 (D): N 119.970 119.970 120.258 -0.288 RESID 61 (D): HA 4.419 4.419 4.331 0.088 RESID 61 (D): CA 56.888 56.888 56.574 0.314 RESID 61 (D): CB 41.119 41.119 39.781 1.338 RESID 61 (D): H 7.746 7.746 8.594 -0.848 RESID 62 (A): N 122.725 122.725 121.218 1.507 RESID 62 (A): HA 3.653 3.653 3.929 -0.276 RESID 62 (A): CA 55.165 55.165 54.405 0.760 RESID 62 (A): CB 18.429 18.429 18.301 0.128 RESID 62 (A): H 8.465 8.465 7.673 0.792 RESID 63 (E): N 114.767 114.767 116.577 -1.810 RESID 63 (E): HA 3.989 3.989 4.373 -0.384 RESID 63 (E): CA 58.852 58.852 57.875 0.977 RESID 63 (E): CB 29.829 29.829 30.619 -0.790 RESID 63 (E): H 7.447 7.447 7.727 -0.280 RESID 64 (K): N 115.365 115.365 117.668 -2.303 RESID 64 (K): HA 4.303 4.303 4.328 -0.025 RESID 64 (K): CA 56.480 56.480 56.085 0.395 RESID 64 (K): CB 32.944 32.944 31.422 1.522 RESID 64 (K): H 7.212 7.212 7.859 -0.647 RESID 65 (I): N 119.443 119.443 111.591 7.852 RESID 65 (I): HA 3.941 3.941 4.562 -0.621 RESID 65 (I): CA 61.376 61.376 60.671 0.705 RESID 65 (I): CB 36.920 36.920 38.424 -1.504 RESID 65 (I): H 7.278 7.278 7.215 0.063 RESID 66 (E): N 121.135 121.135 120.803 0.332 RESID 66 (E): HA 4.362 4.362 4.375 -0.013 RESID 66 (E): CA 57.157 57.157 57.362 -0.205 RESID 66 (E): CB 31.560 31.560 30.106 1.454 RESID 66 (E): H 7.991 7.991 8.445 -0.454 RESID 67 (T): N 106.492 106.492 109.105 -2.613 RESID 67 (T): HA 5.437 5.437 4.242 1.195 RESID 67 (T): CA 58.353 58.353 60.200 -1.847 RESID 67 (T): CB 72.869 72.869 71.118 1.751 RESID 67 (T): H 7.221 7.221 7.417 -0.196 RESID 68 (V): N 121.769 121.769 121.049 0.720 RESID 68 (V): HA 3.394 3.394 3.635 -0.241 RESID 68 (V): CA 67.329 67.329 67.047 0.282 RESID 68 (V): CB 31.346 31.346 31.162 0.184 RESID 68 (V): H 8.426 8.426 8.996 -0.570 RESID 69 (G): N 107.148 107.148 106.638 0.510 RESID 69 (G): CA 47.471 47.471 46.345 1.126 RESID 69 (G): H 9.303 9.303 7.725 1.578 RESID 70 (A): N 122.039 122.039 123.993 -1.954 RESID 70 (A): HA 4.298 4.298 4.084 0.214 RESID 70 (A): CA 55.008 55.008 54.362 0.646 RESID 70 (A): CB 19.073 19.073 18.280 0.793 RESID 70 (A): H 7.755 7.755 8.533 -0.778 RESID 71 (A): N 122.840 122.840 121.984 0.856 RESID 71 (A): HA 3.983 3.983 4.305 -0.322 RESID 71 (A): CA 56.013 56.013 54.209 1.804 RESID 71 (A): CB 17.879 17.879 19.032 -1.153 RESID 71 (A): H 7.917 7.917 7.922 -0.005 RESID 72 (V): N 117.746 117.746 120.119 -2.373 RESID 72 (V): HA 3.301 3.301 3.608 -0.307 RESID 72 (V): CA 66.486 66.486 65.381 1.105 RESID 72 (V): CB 31.930 31.930 31.156 0.774 RESID 72 (V): H 8.392 8.392 7.558 0.834 RESID 73 (D): N 118.392 118.392 118.780 -0.388 RESID 73 (D): HA 4.314 4.314 4.335 -0.021 RESID 73 (D): CA 57.597 57.597 57.406 0.191 RESID 73 (D): CB 40.059 40.059 41.025 -0.966 RESID 73 (D): H 8.645 8.645 8.427 0.218 RESID 74 (Y): N 121.820 121.820 121.013 0.807 RESID 74 (Y): HA 3.899 3.899 4.305 -0.406 RESID 74 (Y): CA 62.369 62.369 61.103 1.266 RESID 74 (Y): CB 38.290 38.290 39.569 -1.279 RESID 74 (Y): H 8.072 8.072 7.726 0.346 RESID 75 (I): N 120.879 120.879 119.321 1.558 RESID 75 (I): HA 3.418 3.418 3.565 -0.147 RESID 75 (I): CA 63.464 63.464 64.024 -0.560 RESID 75 (I): CB 36.323 36.323 36.703 -0.380 RESID 75 (I): H 8.067 8.067 8.548 -0.481 RESID 76 (V): N 119.356 119.356 119.680 -0.324 RESID 76 (V): HA 3.598 3.598 3.477 0.121 RESID 76 (V): CA 66.145 66.145 66.294 -0.149 RESID 76 (V): CB 31.861 31.861 31.715 0.146 RESID 76 (V): H 8.681 8.681 8.402 0.279 RESID 77 (S): N 113.582 113.582 113.130 0.452 RESID 77 (S): HA 4.280 4.280 4.099 0.181 RESID 77 (S): CA 60.976 60.976 60.972 0.004 RESID 77 (S): CB 63.696 63.696 63.180 0.516 RESID 77 (S): H 7.846 7.846 7.673 0.173 RESID 78 (N): N 118.061 118.061 117.119 0.942 RESID 78 (N): HA 4.728 4.728 4.650 0.078 RESID 78 (N): CA 54.727 54.727 53.368 1.359 RESID 78 (N): CB 39.142 39.142 39.002 0.140 RESID 78 (N): H 7.801 7.801 7.782 0.019 N HA C CA CB H RESID 3 (R): 0.259 -0.277 ----- 1.350 -0.572 0.315 RESID 4 (E): -3.208 -0.040 ----- 0.769 0.227 0.691 RESID 5 (E): 0.998 -0.159 ----- 0.030 1.201 -0.803 RESID 6 (V): 1.563 0.256 ----- 1.896 0.561 0.095 RESID 7 (L): 0.216 0.023 ----- 0.747 -0.474 0.755 RESID 8 (Q): -2.198 0.210 ----- -0.117 0.210 -0.686 RESID 9 (K): -0.944 0.165 ----- 0.257 1.552 -0.405 RESID 10 (V): 2.217 -0.004 ----- 0.769 0.420 0.996 RESID 11 (A): 0.641 0.066 ----- 0.857 -0.386 1.169 RESID 12 (K): -2.103 -0.069 ----- -0.075 -0.738 -0.545 RESID 13 (I): 1.493 0.142 ----- 0.183 0.764 -0.743 RESID 14 (I): 2.534 -0.074 ----- -1.264 -1.748 0.872 RESID 15 (S): -0.220 0.309 ----- -0.154 0.840 0.051 RESID 16 (N): 0.533 0.075 ----- -0.763 0.811 -0.901 RESID 17 (H): -2.901 -0.018 ----- -1.468 0.859 -0.189 RESID 18 (F): 0.166 0.322 ----- -1.000 1.517 0.329 RESID 19 (D): 1.216 -0.001 ----- 0.266 -2.007 -0.010 RESID 20 (I): 1.019 0.202 ----- -1.070 1.086 0.081 RESID 21 (E): 0.293 -0.053 ----- 1.349 0.510 -0.553 RESID 22 (A): -3.254 -0.252 ----- 1.379 -1.015 0.448 RESID 23 (D): -3.476 -0.224 ----- 0.241 -1.254 -0.079 RESID 24 (Q): -1.628 0.117 ----- -1.444 -0.215 0.362 RESID 25 (V): 3.036 -0.168 ----- 1.412 0.852 -0.523 RESID 26 (T): -3.662 0.152 ----- 0.032 1.248 -0.656 RESID 27 (D): -4.142 -0.509 ----- 0.207 1.411 -0.051 RESID 28 (Q): -2.186 -0.222 ----- 1.129 -0.463 0.298 RESID 29 (L): 0.058 -0.451 ----- 2.331 -0.626 -0.360 RESID 30 (N): 6.986 0.455 ----- -0.304 1.684 1.357 RESID 31 (I): -0.653 -0.348 ----- -0.238 0.017 -0.391 RESID 32 (K): -2.847 0.306 ----- -0.438 1.224 -0.020 RESID 33 (D): 0.769 -0.011 ----- 0.011 0.764 0.356 RESID 34 (D): -3.531 0.397 ----- 0.234 0.552 0.352 RESID 35 (L): -2.746 0.137 ----- -1.038 -1.647 -1.226 RESID 36 (N): -0.024 0.069 ----- 0.651 -0.571 -0.179 RESID 37 (A): 0.423 0.007 ----- 0.603 2.146 0.418 RESID 38 (D): -0.207 0.328 ----- -1.903 -0.320 -0.269 RESID 39 (S): -5.321 -0.075 ----- 2.252 ----- 0.303 RESID 40 (I): 1.536 0.113 ----- 0.244 -0.417 -0.241 RESID 41 (S): 1.898 0.419 ----- 0.368 0.606 0.211 RESID 42 (V): -0.648 -0.213 ----- 1.981 -0.467 0.464 RESID 43 (M): 1.067 -0.018 ----- 1.155 -0.408 -0.309 RESID 44 (E): -0.229 -0.131 ----- 1.002 -0.108 0.874 RESID 45 (F): 2.221 -0.497 ----- -0.402 0.341 -0.161 RESID 46 (V): 2.213 -0.875 ----- 2.680 -0.116 0.148 RESID 47 (L): -2.705 0.039 ----- 0.481 -0.530 0.520 RESID 48 (E): 0.041 0.385 ----- 0.323 -0.238 -0.432 RESID 49 (L): 0.655 0.682 ----- 1.277 0.674 0.389 RESID 50 (E): -2.162 -0.180 ----- 0.759 0.245 0.743 RESID 51 (D): -1.263 -0.041 ----- 0.540 0.611 -0.148 RESID 52 (E): 0.053 0.004 ----- 0.871 0.291 0.467 RESID 53 (F): -4.521 0.193 ----- 1.244 0.389 0.764 RESID 54 (G): 3.752 ----- ----- 2.172 ----- 0.298 RESID 55 (T): -0.360 -0.031 ----- -0.028 0.441 -0.194 RESID 56 (E): -0.988 -0.419 ----- 0.774 0.886 -0.279 RESID 57 (I): 0.345 -0.393 ----- 0.450 0.202 1.259 RESID 58 (S): 3.607 0.084 ----- -0.605 0.143 0.199 RESID 59 (D): 1.037 -0.363 ----- 1.915 -1.324 0.108 RESID 60 (E): -1.247 -0.157 ----- 0.800 -0.293 0.330 RESID 61 (D): -0.288 0.088 ----- 0.314 1.338 -0.848 RESID 62 (A): 1.507 -0.276 ----- 0.760 0.128 0.792 RESID 63 (E): -1.810 -0.384 ----- 0.977 -0.790 -0.280 RESID 64 (K): -2.303 -0.025 ----- 0.395 1.522 -0.647 RESID 65 (I): 7.852 -0.621 ----- 0.705 -1.504 0.063 RESID 66 (E): 0.332 -0.013 ----- -0.205 1.454 -0.454 RESID 67 (T): -2.613 1.195 ----- -1.847 1.751 -0.196 RESID 68 (V): 0.720 -0.241 ----- 0.282 0.184 -0.570 RESID 69 (G): 0.510 ----- ----- 1.126 ----- 1.578 RESID 70 (A): -1.954 0.214 ----- 0.646 0.793 -0.778 RESID 71 (A): 0.856 -0.322 ----- 1.804 -1.153 -0.005 RESID 72 (V): -2.373 -0.307 ----- 1.105 0.774 0.834 RESID 73 (D): -0.388 -0.021 ----- 0.191 -0.966 0.218 RESID 74 (Y): 0.807 -0.406 ----- 1.266 -1.279 0.346 RESID 75 (I): 1.558 -0.147 ----- -0.560 -0.380 -0.481 RESID 76 (V): -0.324 0.121 ----- -0.149 0.146 0.279 RESID 77 (S): 0.452 0.181 ----- 0.004 0.516 0.173 RESID 78 (N): 0.942 0.078 ----- 1.359 0.140 0.019 DATA CS_STAT_INFO N RMS: 2.292 ppm Count: 77 Average Difference: 0.182 +/- 2.299 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 79 Average Difference: 0.012 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 77 Average Difference: -0.438 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 74 Average Difference: -0.188 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 77 Average Difference: -0.090 +/- 0.582 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.536 -0.535 RESID 2 (T): HA 4.526 4.526 4.661 -0.135 RESID 2 (T): CA 60.675 60.675 60.653 0.022 RESID 2 (T): CB 72.146 72.146 70.444 1.702 RESID 2 (T): H 9.030 9.030 8.279 0.751 RESID 3 (R): N 121.859 121.859 121.240 0.619 RESID 3 (R): HA 3.637 3.637 3.922 -0.285 RESID 3 (R): CA 60.732 60.732 59.377 1.355 RESID 3 (R): CB 29.347 29.347 29.941 -0.594 RESID 3 (R): H 9.059 9.059 8.778 0.281 RESID 4 (E): N 117.138 117.138 120.462 -3.324 RESID 4 (E): HA 3.974 3.974 4.005 -0.031 RESID 4 (E): CA 60.239 60.239 59.763 0.476 RESID 4 (E): CB 29.380 29.380 28.789 0.591 RESID 4 (E): H 8.711 8.711 8.110 0.601 RESID 5 (E): N 120.237 120.237 118.855 1.382 RESID 5 (E): HA 4.056 4.056 4.096 -0.040 RESID 5 (E): CA 59.592 59.592 59.323 0.269 RESID 5 (E): CB 30.197 30.197 28.962 1.235 RESID 5 (E): H 7.701 7.701 8.376 -0.674 RESID 6 (V): N 121.083 121.083 119.790 1.293 RESID 6 (V): HA 3.734 3.734 3.491 0.243 RESID 6 (V): CA 67.696 67.696 67.197 0.499 RESID 6 (V): CB 31.300 31.300 31.258 0.042 RESID 6 (V): H 8.121 8.121 7.998 0.123 RESID 7 (L): N 121.074 121.074 120.351 0.723 RESID 7 (L): HA 3.940 3.940 3.903 0.037 RESID 7 (L): CA 58.970 58.970 58.188 0.782 RESID 7 (L): CB 41.053 41.053 41.448 -0.395 RESID 7 (L): H 8.868 8.868 8.213 0.655 RESID 8 (Q): N 116.719 116.719 118.809 -2.090 RESID 8 (Q): HA 4.045 4.045 3.875 0.170 RESID 8 (Q): CA 59.336 59.336 59.630 -0.294 RESID 8 (Q): CB 28.779 28.779 28.412 0.367 RESID 8 (Q): H 7.951 7.951 8.670 -0.719 RESID 9 (K): N 119.603 119.603 120.480 -0.877 RESID 9 (K): HA 4.178 4.178 4.055 0.123 RESID 9 (K): CA 59.793 59.793 59.353 0.440 RESID 9 (K): CB 33.575 33.575 32.064 1.511 RESID 9 (K): H 7.762 7.762 8.202 -0.440 RESID 10 (V): N 121.142 121.142 118.813 2.329 RESID 10 (V): HA 3.716 3.716 3.706 0.010 RESID 10 (V): CA 67.706 67.706 66.856 0.850 RESID 10 (V): CB 31.544 31.544 31.088 0.456 RESID 10 (V): H 9.283 9.283 8.250 1.033 RESID 11 (A): N 122.653 122.653 121.591 1.062 RESID 11 (A): HA 3.979 3.979 3.989 -0.010 RESID 11 (A): CA 56.217 56.217 55.286 0.931 RESID 11 (A): CB 17.867 17.867 18.314 -0.447 RESID 11 (A): H 9.354 9.354 8.071 1.283 RESID 12 (K): N 117.599 117.599 119.785 -2.186 RESID 12 (K): HA 4.037 4.037 4.095 -0.058 RESID 12 (K): CA 59.282 59.282 59.373 -0.091 RESID 12 (K): CB 32.022 32.022 32.706 -0.684 RESID 12 (K): H 7.459 7.459 8.052 -0.593 RESID 13 (I): N 121.205 121.205 119.380 1.825 RESID 13 (I): HA 3.929 3.929 3.748 0.181 RESID 13 (I): CA 66.132 66.132 65.488 0.644 RESID 13 (I): CB 38.785 38.785 37.898 0.887 RESID 13 (I): H 7.908 7.908 8.598 -0.690 RESID 14 (I): N 121.498 121.498 119.081 2.417 RESID 14 (I): HA 3.885 3.885 3.924 -0.039 RESID 14 (I): CA 64.169 64.169 65.350 -1.181 RESID 14 (I): CB 36.055 36.055 37.804 -1.749 RESID 14 (I): H 9.178 9.178 8.317 0.861 RESID 15 (S): N 115.799 115.799 115.682 0.117 RESID 15 (S): HA 4.658 4.658 4.352 0.306 RESID 15 (S): CA 61.294 61.294 61.203 0.091 RESID 15 (S): CB 63.906 63.906 63.229 0.677 RESID 15 (S): H 8.297 8.297 8.255 0.042 RESID 16 (N): N 118.370 118.370 118.414 -0.044 RESID 16 (N): HA 4.805 4.805 4.666 0.139 RESID 16 (N): CA 54.562 54.562 55.076 -0.514 RESID 16 (N): CB 39.930 39.930 38.995 0.935 RESID 16 (N): H 7.401 7.401 8.108 -0.707 RESID 17 (H): N 115.522 115.522 118.623 -3.101 RESID 17 (H): HA 4.354 4.354 4.373 -0.019 RESID 17 (H): CA 57.164 57.164 58.611 -1.448 RESID 17 (H): CB 31.465 31.465 30.528 0.937 RESID 17 (H): H 7.849 7.849 8.088 -0.238 RESID 18 (F): N 117.284 117.284 117.187 0.097 RESID 18 (F): HA 4.960 4.960 4.618 0.342 RESID 18 (F): CA 56.635 56.635 57.731 -1.096 RESID 18 (F): CB 41.815 41.815 40.300 1.514 RESID 18 (F): H 8.434 8.434 7.964 0.470 RESID 19 (D): N 120.589 120.589 119.318 1.271 RESID 19 (D): HA 4.732 4.732 4.728 0.004 RESID 19 (D): CA 54.196 54.196 54.211 -0.015 RESID 19 (D): CB 38.993 38.993 40.824 -1.831 RESID 19 (D): H 8.615 8.615 8.644 -0.029 RESID 20 (I): N 121.099 121.099 119.413 1.686 RESID 20 (I): HA 4.411 4.411 4.174 0.237 RESID 20 (I): CA 60.044 60.044 60.695 -0.651 RESID 20 (I): CB 40.521 40.521 39.127 1.395 RESID 20 (I): H 7.937 7.937 7.762 0.175 RESID 21 (E): N 125.091 125.091 125.053 0.038 RESID 21 (E): HA 4.388 4.388 4.367 0.021 RESID 21 (E): CA 56.847 56.847 56.473 0.374 RESID 21 (E): CB 30.645 30.645 30.234 0.411 RESID 21 (E): H 8.191 8.191 8.566 -0.375 RESID 22 (A): N 125.431 125.431 129.611 -4.180 RESID 22 (A): HA 3.891 3.891 4.173 -0.282 RESID 22 (A): CA 56.073 56.073 54.516 1.557 RESID 22 (A): CB 18.004 18.004 18.976 -0.972 RESID 22 (A): H 9.011 9.011 8.731 0.280 RESID 23 (D): N 113.394 113.394 116.959 -3.565 RESID 23 (D): HA 4.388 4.388 4.681 -0.293 RESID 23 (D): CA 55.718 55.718 55.473 0.245 RESID 23 (D): CB 40.072 40.072 41.456 -1.384 RESID 23 (D): H 8.452 8.452 7.766 0.686 RESID 24 (Q): N 116.571 116.571 118.196 -1.625 RESID 24 (Q): HA 4.319 4.319 4.259 0.060 RESID 24 (Q): CA 55.293 55.293 56.196 -0.903 RESID 24 (Q): CB 29.495 29.495 29.664 -0.169 RESID 24 (Q): H 7.805 7.805 7.472 0.333 RESID 25 (V): N 121.068 121.068 117.452 3.616 RESID 25 (V): HA 3.603 3.603 3.807 -0.204 RESID 25 (V): CA 64.923 64.923 63.205 1.718 RESID 25 (V): CB 31.708 31.708 30.636 1.072 RESID 25 (V): H 7.416 7.416 7.961 -0.545 RESID 26 (T): N 116.219 116.219 119.131 -2.912 RESID 26 (T): HA 4.740 4.740 4.530 0.210 RESID 26 (T): CA 58.834 58.834 59.101 -0.267 RESID 26 (T): CB 72.672 72.672 72.269 0.403 RESID 26 (T): H 6.819 6.819 7.622 -0.803 RESID 27 (D): N 117.482 117.482 122.021 -4.539 RESID 27 (D): HA 4.018 4.018 4.442 -0.424 RESID 27 (D): CA 56.643 56.643 56.696 -0.053 RESID 27 (D): CB 41.696 41.696 40.249 1.447 RESID 27 (D): H 8.717 8.717 8.788 -0.071 RESID 28 (Q): N 114.554 114.554 117.977 -3.423 RESID 28 (Q): HA 4.164 4.164 4.395 -0.231 RESID 28 (Q): CA 56.556 56.556 55.398 1.158 RESID 28 (Q): CB 28.919 28.919 29.406 -0.487 RESID 28 (Q): H 7.781 7.781 7.431 0.350 RESID 29 (L): N 121.505 121.505 120.935 0.570 RESID 29 (L): HA 3.992 3.992 4.520 -0.528 RESID 29 (L): CA 56.911 56.911 53.526 3.385 RESID 29 (L): CB 42.095 42.095 42.927 -0.832 RESID 29 (L): H 7.133 7.133 7.474 -0.341 RESID 30 (N): N 127.369 127.369 120.459 6.910 RESID 30 (N): HA 4.972 4.972 4.520 0.452 RESID 30 (N): CA 52.906 52.906 53.247 -0.341 RESID 30 (N): CB 40.703 40.703 38.949 1.754 RESID 30 (N): H 9.634 9.634 8.277 1.357 RESID 31 (I): N 125.769 125.769 126.859 -1.090 RESID 31 (I): HA 3.123 3.123 3.485 -0.362 RESID 31 (I): CA 65.078 65.078 65.054 0.024 RESID 31 (I): CB 37.818 37.818 37.745 0.074 RESID 31 (I): H 8.245 8.245 8.725 -0.480 RESID 32 (K): N 117.526 117.526 120.686 -3.160 RESID 32 (K): HA 4.083 4.083 3.793 0.290 RESID 32 (K): CA 59.430 59.430 60.099 -0.669 RESID 32 (K): CB 32.632 32.632 31.891 0.741 RESID 32 (K): H 8.087 8.087 8.125 -0.038 RESID 33 (D): N 117.165 117.165 116.845 0.320 RESID 33 (D): HA 4.485 4.485 4.460 0.025 RESID 33 (D): CA 56.442 56.442 56.236 0.206 RESID 33 (D): CB 41.081 41.081 40.795 0.286 RESID 33 (D): H 8.411 8.411 8.046 0.365 RESID 34 (D): N 115.976 115.976 119.697 -3.721 RESID 34 (D): HA 4.779 4.779 4.378 0.401 RESID 34 (D): CA 56.825 56.825 56.502 0.323 RESID 34 (D): CB 41.631 41.631 41.010 0.621 RESID 34 (D): H 8.419 8.419 8.178 0.241 RESID 35 (L): N 114.532 114.532 117.801 -3.269 RESID 35 (L): HA 4.455 4.455 4.318 0.137 RESID 35 (L): CA 53.991 53.991 55.175 -1.184 RESID 35 (L): CB 40.522 40.522 42.184 -1.662 RESID 35 (L): H 6.650 6.650 7.993 -1.343 RESID 36 (N): N 114.878 114.878 115.112 -0.234 RESID 36 (N): HA 4.533 4.533 4.484 0.049 RESID 36 (N): CA 54.018 54.018 53.678 0.340 RESID 36 (N): CB 37.197 37.197 37.170 0.027 RESID 36 (N): H 7.237 7.237 7.449 -0.212 RESID 37 (A): N 119.952 119.952 119.514 0.438 RESID 37 (A): HA 4.389 4.389 4.300 0.089 RESID 37 (A): CA 53.633 53.633 53.374 0.259 RESID 37 (A): CB 21.874 21.874 19.561 2.313 RESID 37 (A): H 7.625 7.625 7.503 0.122 RESID 38 (D): N 121.225 121.225 122.578 -1.353 RESID 38 (D): HA 4.784 4.784 4.597 0.187 RESID 38 (D): CA 52.822 52.822 54.729 -1.907 RESID 38 (D): CB 41.926 41.926 41.968 -0.042 RESID 38 (D): H 8.186 8.186 8.812 -0.626 RESID 39 (S): N 113.722 113.722 115.640 -1.918 RESID 39 (S): HA 4.138 4.138 4.367 -0.229 RESID 39 (S): CA 63.220 63.220 60.532 2.688 RESID 39 (S): H 8.919 8.919 8.590 0.329 RESID 40 (I): N 123.493 123.493 123.401 0.092 RESID 40 (I): HA 3.904 3.904 3.802 0.102 RESID 40 (I): CA 64.350 64.350 63.681 0.669 RESID 40 (I): CB 37.141 37.141 36.458 0.683 RESID 40 (I): H 7.844 7.844 8.561 -0.717 RESID 41 (S): N 117.881 117.881 115.845 2.036 RESID 41 (S): HA 4.398 4.398 3.867 0.531 RESID 41 (S): CA 62.204 62.204 61.490 0.714 RESID 41 (S): CB 63.445 63.445 62.456 0.988 RESID 41 (S): H 8.381 8.381 8.364 0.017 RESID 42 (V): N 121.117 121.117 122.258 -1.141 RESID 42 (V): HA 3.737 3.737 3.802 -0.065 RESID 42 (V): CA 67.910 67.910 66.578 1.332 RESID 42 (V): CB 31.642 31.642 31.640 0.002 RESID 42 (V): H 8.336 8.336 7.829 0.507 RESID 43 (M): N 119.377 119.377 117.155 2.222 RESID 43 (M): HA 4.187 4.187 4.112 0.075 RESID 43 (M): CA 58.827 58.827 58.627 0.200 RESID 43 (M): CB 31.892 31.892 32.401 -0.509 RESID 43 (M): H 7.739 7.739 7.855 -0.116 RESID 44 (E): N 118.457 118.457 117.993 0.464 RESID 44 (E): HA 3.946 3.946 4.126 -0.180 RESID 44 (E): CA 59.754 59.754 58.914 0.840 RESID 44 (E): CB 29.654 29.654 29.842 -0.188 RESID 44 (E): H 8.448 8.448 7.459 0.989 RESID 45 (F): N 121.629 121.629 119.821 1.808 RESID 45 (F): HA 3.920 3.920 4.440 -0.520 RESID 45 (F): CA 61.060 61.060 60.900 0.160 RESID 45 (F): CB 38.863 38.863 38.249 0.614 RESID 45 (F): H 8.044 8.044 8.227 -0.183 RESID 46 (V): N 120.564 120.564 118.480 2.084 RESID 46 (V): HA 2.997 2.997 3.844 -0.847 RESID 46 (V): CA 67.527 67.527 64.664 2.863 RESID 46 (V): CB 31.529 31.529 31.534 -0.005 RESID 46 (V): H 8.351 8.351 8.530 -0.179 RESID 47 (L): N 118.809 118.809 121.445 -2.636 RESID 47 (L): HA 4.196 4.196 4.029 0.167 RESID 47 (L): CA 58.312 58.312 58.316 -0.004 RESID 47 (L): CB 41.665 41.665 42.224 -0.559 RESID 47 (L): H 8.093 8.093 7.721 0.372 RESID 48 (E): N 119.870 119.870 119.574 0.296 RESID 48 (E): HA 4.231 4.231 3.952 0.279 RESID 48 (E): CA 59.855 59.855 59.103 0.752 RESID 48 (E): CB 28.790 28.790 29.102 -0.312 RESID 48 (E): H 7.700 7.700 8.210 -0.510 RESID 49 (L): N 120.332 120.332 120.600 -0.268 RESID 49 (L): HA 3.991 3.991 3.279 0.712 RESID 49 (L): CA 58.728 58.728 57.933 0.795 RESID 49 (L): CB 42.362 42.362 41.964 0.398 RESID 49 (L): H 8.131 8.131 7.828 0.303 RESID 50 (E): N 117.635 117.635 118.050 -0.415 RESID 50 (E): HA 3.965 3.965 4.015 -0.050 RESID 50 (E): CA 59.885 59.885 59.277 0.608 RESID 50 (E): CB 29.781 29.781 28.947 0.834 RESID 50 (E): H 8.326 8.326 7.864 0.462 RESID 51 (D): N 118.717 118.717 120.253 -1.536 RESID 51 (D): HA 4.408 4.408 4.420 -0.012 RESID 51 (D): CA 56.975 56.975 56.827 0.148 RESID 51 (D): CB 41.617 41.617 41.129 0.488 RESID 51 (D): H 7.958 7.958 8.005 -0.047 RESID 52 (E): N 118.793 118.793 119.966 -1.173 RESID 52 (E): HA 3.987 3.987 3.931 0.056 RESID 52 (E): CA 59.346 59.346 59.265 0.081 RESID 52 (E): CB 29.832 29.832 29.418 0.414 RESID 52 (E): H 8.619 8.619 8.197 0.422 RESID 53 (F): N 112.017 112.017 115.567 -3.550 RESID 53 (F): HA 4.620 4.620 4.351 0.269 RESID 53 (F): CA 59.090 59.090 57.997 1.093 RESID 53 (F): CB 39.471 39.471 39.041 0.430 RESID 53 (F): H 8.040 8.040 7.390 0.650 RESID 54 (G): N 111.599 111.599 107.864 3.735 RESID 54 (G): CA 47.380 47.380 45.430 1.950 RESID 54 (G): H 7.902 7.902 8.015 -0.113 RESID 55 (T): N 113.034 113.034 115.229 -2.195 RESID 55 (T): HA 4.631 4.631 4.634 -0.003 RESID 55 (T): CA 59.672 59.672 60.605 -0.933 RESID 55 (T): CB 70.866 70.866 71.528 -0.662 RESID 55 (T): H 7.652 7.652 7.869 -0.217 RESID 56 (E): N 124.034 124.034 123.137 0.897 RESID 56 (E): HA 4.368 4.368 4.659 -0.291 RESID 56 (E): CA 56.035 56.035 55.311 0.724 RESID 56 (E): CB 31.008 31.008 30.414 0.594 RESID 56 (E): H 8.237 8.237 8.620 -0.383 RESID 57 (I): N 128.249 128.249 126.888 1.361 RESID 57 (I): HA 4.214 4.214 4.515 -0.301 RESID 57 (I): CA 60.964 60.964 60.476 0.488 RESID 57 (I): CB 38.672 38.672 39.429 -0.757 RESID 57 (I): H 9.623 9.623 8.645 0.978 RESID 58 (S): N 126.591 126.591 122.857 3.734 RESID 58 (S): HA 4.432 4.432 4.367 0.065 RESID 58 (S): CA 58.130 58.130 59.031 -0.901 RESID 58 (S): CB 64.660 64.660 64.159 0.501 RESID 58 (S): H 9.295 9.295 8.397 0.898 RESID 59 (D): N 122.348 122.348 120.859 1.489 RESID 59 (D): HA 4.246 4.246 4.502 -0.256 RESID 59 (D): CA 58.093 58.093 56.690 1.403 RESID 59 (D): CB 39.810 39.810 41.045 -1.235 RESID 59 (D): H 8.899 8.899 8.737 0.162 RESID 60 (E): N 118.382 118.382 118.368 0.014 RESID 60 (E): HA 4.020 4.020 4.068 -0.048 RESID 60 (E): CA 59.385 59.385 58.852 0.533 RESID 60 (E): CB 29.555 29.555 29.174 0.381 RESID 60 (E): H 8.554 8.554 8.605 -0.051 RESID 61 (D): N 119.970 119.970 122.259 -2.289 RESID 61 (D): HA 4.419 4.419 4.247 0.172 RESID 61 (D): CA 56.888 56.888 56.681 0.207 RESID 61 (D): CB 41.119 41.119 39.802 1.317 RESID 61 (D): H 7.746 7.746 8.402 -0.656 RESID 62 (A): N 122.725 122.725 118.910 3.815 RESID 62 (A): HA 3.653 3.653 4.016 -0.363 RESID 62 (A): CA 55.165 55.165 54.003 1.162 RESID 62 (A): CB 18.429 18.429 18.598 -0.169 RESID 62 (A): H 8.465 8.465 7.442 1.023 RESID 63 (E): N 114.767 114.767 115.131 -0.364 RESID 63 (E): HA 3.989 3.989 4.175 -0.186 RESID 63 (E): CA 58.852 58.852 57.822 1.030 RESID 63 (E): CB 29.829 29.829 30.230 -0.401 RESID 63 (E): H 7.447 7.447 7.817 -0.370 RESID 64 (K): N 115.365 115.365 116.989 -1.624 RESID 64 (K): HA 4.303 4.303 4.360 -0.057 RESID 64 (K): CA 56.480 56.480 56.862 -0.382 RESID 64 (K): CB 32.944 32.944 34.379 -1.435 RESID 64 (K): H 7.212 7.212 7.792 -0.580 RESID 65 (I): N 119.443 119.443 118.297 1.146 RESID 65 (I): HA 3.941 3.941 3.940 0.001 RESID 65 (I): CA 61.376 61.376 62.493 -1.117 RESID 65 (I): CB 36.920 36.920 35.670 1.250 RESID 65 (I): H 7.278 7.278 8.103 -0.825 RESID 66 (E): N 121.135 121.135 122.489 -1.354 RESID 66 (E): HA 4.362 4.362 4.526 -0.164 RESID 66 (E): CA 57.157 57.157 55.690 1.467 RESID 66 (E): CB 31.560 31.560 31.538 0.022 RESID 66 (E): H 7.991 7.991 8.425 -0.434 RESID 67 (T): N 106.492 106.492 111.881 -5.389 RESID 67 (T): HA 5.437 5.437 4.403 1.034 RESID 67 (T): CA 58.353 58.353 60.705 -2.352 RESID 67 (T): CB 72.869 72.869 71.302 1.567 RESID 67 (T): H 7.221 7.221 7.431 -0.210 RESID 68 (V): N 121.769 121.769 121.467 0.302 RESID 68 (V): HA 3.394 3.394 3.653 -0.259 RESID 68 (V): CA 67.329 67.329 66.845 0.484 RESID 68 (V): CB 31.346 31.346 31.141 0.205 RESID 68 (V): H 8.426 8.426 8.980 -0.554 RESID 69 (G): N 107.148 107.148 106.775 0.373 RESID 69 (G): CA 47.471 47.471 46.301 1.170 RESID 69 (G): H 9.303 9.303 7.649 1.654 RESID 70 (A): N 122.039 122.039 123.626 -1.587 RESID 70 (A): HA 4.298 4.298 4.032 0.266 RESID 70 (A): CA 55.008 55.008 54.286 0.722 RESID 70 (A): CB 19.073 19.073 18.421 0.652 RESID 70 (A): H 7.755 7.755 8.473 -0.718 RESID 71 (A): N 122.840 122.840 121.212 1.628 RESID 71 (A): HA 3.983 3.983 4.204 -0.221 RESID 71 (A): CA 56.013 56.013 54.307 1.706 RESID 71 (A): CB 17.879 17.879 19.181 -1.302 RESID 71 (A): H 7.917 7.917 7.863 0.054 RESID 72 (V): N 117.746 117.746 119.788 -2.042 RESID 72 (V): HA 3.301 3.301 3.598 -0.297 RESID 72 (V): CA 66.486 66.486 65.401 1.085 RESID 72 (V): CB 31.930 31.930 31.208 0.722 RESID 72 (V): H 8.392 8.392 7.552 0.840 RESID 73 (D): N 118.392 118.392 118.478 -0.086 RESID 73 (D): HA 4.314 4.314 4.375 -0.061 RESID 73 (D): CA 57.597 57.597 57.053 0.544 RESID 73 (D): CB 40.059 40.059 41.016 -0.957 RESID 73 (D): H 8.645 8.645 8.473 0.172 RESID 74 (Y): N 121.820 121.820 120.408 1.412 RESID 74 (Y): HA 3.899 3.899 4.406 -0.507 RESID 74 (Y): CA 62.369 62.369 61.374 0.995 RESID 74 (Y): CB 38.290 38.290 39.649 -1.359 RESID 74 (Y): H 8.072 8.072 7.663 0.409 RESID 75 (I): N 120.879 120.879 119.055 1.824 RESID 75 (I): HA 3.418 3.418 3.624 -0.206 RESID 75 (I): CA 63.464 63.464 64.160 -0.696 RESID 75 (I): CB 36.323 36.323 36.582 -0.259 RESID 75 (I): H 8.067 8.067 8.765 -0.698 RESID 76 (V): N 119.356 119.356 120.156 -0.800 RESID 76 (V): HA 3.598 3.598 3.669 -0.071 RESID 76 (V): CA 66.145 66.145 65.941 0.204 RESID 76 (V): CB 31.861 31.861 31.185 0.676 RESID 76 (V): H 8.681 8.681 8.264 0.417 RESID 77 (S): N 113.582 113.582 114.915 -1.333 RESID 77 (S): HA 4.280 4.280 4.139 0.141 RESID 77 (S): CA 60.976 60.976 60.893 0.083 RESID 77 (S): CB 63.696 63.696 63.204 0.492 RESID 77 (S): H 7.846 7.846 7.822 0.024 RESID 78 (N): N 118.061 118.061 118.238 -0.177 RESID 78 (N): HA 4.728 4.728 4.567 0.161 RESID 78 (N): CA 54.727 54.727 54.077 0.650 RESID 78 (N): CB 39.142 39.142 39.085 0.057 RESID 78 (N): H 7.801 7.801 7.885 -0.084 N HA C CA CB H RESID 3 (R): 0.619 -0.285 ----- 1.355 -0.594 0.281 RESID 4 (E): -3.324 -0.031 ----- 0.476 0.591 0.601 RESID 5 (E): 1.382 -0.040 ----- 0.269 1.235 -0.674 RESID 6 (V): 1.293 0.243 ----- 0.499 0.042 0.123 RESID 7 (L): 0.723 0.037 ----- 0.782 -0.395 0.655 RESID 8 (Q): -2.090 0.170 ----- -0.294 0.367 -0.719 RESID 9 (K): -0.877 0.123 ----- 0.440 1.511 -0.440 RESID 10 (V): 2.329 0.010 ----- 0.850 0.456 1.033 RESID 11 (A): 1.062 -0.010 ----- 0.931 -0.447 1.283 RESID 12 (K): -2.186 -0.058 ----- -0.091 -0.684 -0.593 RESID 13 (I): 1.825 0.181 ----- 0.644 0.887 -0.690 RESID 14 (I): 2.417 -0.039 ----- -1.181 -1.749 0.861 RESID 15 (S): 0.117 0.306 ----- 0.091 0.677 0.042 RESID 16 (N): -0.044 0.139 ----- -0.514 0.935 -0.707 RESID 17 (H): -3.101 -0.019 ----- -1.448 0.937 -0.238 RESID 18 (F): 0.097 0.342 ----- -1.096 1.514 0.470 RESID 19 (D): 1.271 0.004 ----- -0.015 -1.831 -0.029 RESID 20 (I): 1.686 0.237 ----- -0.651 1.395 0.175 RESID 21 (E): 0.038 0.021 ----- 0.374 0.411 -0.375 RESID 22 (A): -4.180 -0.282 ----- 1.557 -0.972 0.280 RESID 23 (D): -3.565 -0.293 ----- 0.245 -1.384 0.686 RESID 24 (Q): -1.625 0.060 ----- -0.903 -0.169 0.333 RESID 25 (V): 3.616 -0.204 ----- 1.718 1.072 -0.545 RESID 26 (T): -2.912 0.210 ----- -0.267 0.403 -0.803 RESID 27 (D): -4.539 -0.424 ----- -0.053 1.447 -0.071 RESID 28 (Q): -3.423 -0.231 ----- 1.158 -0.487 0.350 RESID 29 (L): 0.570 -0.528 ----- 3.385 -0.832 -0.341 RESID 30 (N): 6.910 0.452 ----- -0.341 1.754 1.357 RESID 31 (I): -1.090 -0.362 ----- 0.024 0.074 -0.480 RESID 32 (K): -3.160 0.290 ----- -0.669 0.741 -0.038 RESID 33 (D): 0.320 0.025 ----- 0.206 0.286 0.365 RESID 34 (D): -3.721 0.401 ----- 0.323 0.621 0.241 RESID 35 (L): -3.269 0.137 ----- -1.184 -1.662 -1.343 RESID 36 (N): -0.234 0.049 ----- 0.340 0.027 -0.212 RESID 37 (A): 0.438 0.089 ----- 0.259 2.313 0.122 RESID 38 (D): -1.353 0.187 ----- -1.907 -0.042 -0.626 RESID 39 (S): -1.918 -0.229 ----- 2.688 ----- 0.329 RESID 40 (I): 0.092 0.102 ----- 0.669 0.683 -0.717 RESID 41 (S): 2.036 0.531 ----- 0.714 0.988 0.017 RESID 42 (V): -1.141 -0.065 ----- 1.332 0.002 0.507 RESID 43 (M): 2.222 0.075 ----- 0.200 -0.509 -0.116 RESID 44 (E): 0.464 -0.180 ----- 0.840 -0.188 0.989 RESID 45 (F): 1.808 -0.520 ----- 0.160 0.614 -0.183 RESID 46 (V): 2.084 -0.847 ----- 2.863 -0.005 -0.179 RESID 47 (L): -2.636 0.167 ----- -0.004 -0.559 0.372 RESID 48 (E): 0.296 0.279 ----- 0.752 -0.312 -0.510 RESID 49 (L): -0.268 0.712 ----- 0.795 0.398 0.303 RESID 50 (E): -0.415 -0.050 ----- 0.608 0.834 0.462 RESID 51 (D): -1.536 -0.012 ----- 0.148 0.488 -0.047 RESID 52 (E): -1.173 0.056 ----- 0.081 0.414 0.422 RESID 53 (F): -3.550 0.269 ----- 1.093 0.430 0.650 RESID 54 (G): 3.735 ----- ----- 1.950 ----- -0.113 RESID 55 (T): -2.195 -0.003 ----- -0.933 -0.662 -0.217 RESID 56 (E): 0.897 -0.291 ----- 0.724 0.594 -0.383 RESID 57 (I): 1.361 -0.301 ----- 0.488 -0.757 0.978 RESID 58 (S): 3.734 0.065 ----- -0.901 0.501 0.898 RESID 59 (D): 1.489 -0.256 ----- 1.403 -1.235 0.162 RESID 60 (E): 0.014 -0.048 ----- 0.533 0.381 -0.051 RESID 61 (D): -2.289 0.172 ----- 0.207 1.317 -0.656 RESID 62 (A): 3.815 -0.363 ----- 1.162 -0.169 1.023 RESID 63 (E): -0.364 -0.186 ----- 1.030 -0.401 -0.370 RESID 64 (K): -1.624 -0.057 ----- -0.382 -1.435 -0.580 RESID 65 (I): 1.146 0.001 ----- -1.117 1.250 -0.825 RESID 66 (E): -1.354 -0.164 ----- 1.467 0.022 -0.434 RESID 67 (T): -5.389 1.034 ----- -2.352 1.567 -0.210 RESID 68 (V): 0.302 -0.259 ----- 0.484 0.205 -0.554 RESID 69 (G): 0.373 ----- ----- 1.170 ----- 1.654 RESID 70 (A): -1.587 0.266 ----- 0.722 0.652 -0.718 RESID 71 (A): 1.628 -0.221 ----- 1.706 -1.302 0.054 RESID 72 (V): -2.042 -0.297 ----- 1.085 0.722 0.840 RESID 73 (D): -0.086 -0.061 ----- 0.544 -0.957 0.172 RESID 74 (Y): 1.412 -0.507 ----- 0.995 -1.359 0.409 RESID 75 (I): 1.824 -0.206 ----- -0.696 -0.259 -0.698 RESID 76 (V): -0.800 -0.071 ----- 0.204 0.676 0.417 RESID 77 (S): -1.333 0.141 ----- 0.083 0.492 0.024 RESID 78 (N): -0.177 0.161 ----- 0.650 0.057 -0.084 DATA CS_STAT_INFO N RMS: 2.231 ppm Count: 77 Average Difference: 0.255 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 79 Average Difference: -0.002 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 77 Average Difference: -0.370 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 74 Average Difference: -0.180 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 77 Average Difference: -0.054 +/- 0.599 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.048 -0.047 RESID 2 (T): HA 4.526 4.526 4.423 0.103 RESID 2 (T): CA 60.675 60.675 60.724 -0.049 RESID 2 (T): CB 72.146 72.146 70.728 1.418 RESID 2 (T): H 9.030 9.030 8.242 0.788 RESID 3 (R): N 121.859 121.859 123.202 -1.343 RESID 3 (R): HA 3.637 3.637 3.948 -0.311 RESID 3 (R): CA 60.732 60.732 59.464 1.268 RESID 3 (R): CB 29.347 29.347 29.686 -0.340 RESID 3 (R): H 9.059 9.059 8.743 0.316 RESID 4 (E): N 117.138 117.138 119.616 -2.478 RESID 4 (E): HA 3.974 3.974 3.975 -0.001 RESID 4 (E): CA 60.239 60.239 59.742 0.497 RESID 4 (E): CB 29.380 29.380 29.107 0.273 RESID 4 (E): H 8.711 8.711 7.876 0.835 RESID 5 (E): N 120.237 120.237 119.659 0.578 RESID 5 (E): HA 4.056 4.056 4.060 -0.004 RESID 5 (E): CA 59.592 59.592 59.304 0.288 RESID 5 (E): CB 30.197 30.197 29.090 1.107 RESID 5 (E): H 7.701 7.701 8.359 -0.658 RESID 6 (V): N 121.083 121.083 119.797 1.286 RESID 6 (V): HA 3.734 3.734 3.496 0.238 RESID 6 (V): CA 67.696 67.696 66.947 0.749 RESID 6 (V): CB 31.300 31.300 31.309 -0.009 RESID 6 (V): H 8.121 8.121 7.911 0.210 RESID 7 (L): N 121.074 121.074 120.634 0.440 RESID 7 (L): HA 3.940 3.940 3.847 0.093 RESID 7 (L): CA 58.970 58.970 58.248 0.722 RESID 7 (L): CB 41.053 41.053 41.813 -0.760 RESID 7 (L): H 8.868 8.868 8.144 0.724 RESID 8 (Q): N 116.719 116.719 118.675 -1.956 RESID 8 (Q): HA 4.045 4.045 3.840 0.205 RESID 8 (Q): CA 59.336 59.336 59.328 0.008 RESID 8 (Q): CB 28.779 28.779 28.622 0.157 RESID 8 (Q): H 7.951 7.951 8.638 -0.687 RESID 9 (K): N 119.603 119.603 120.517 -0.914 RESID 9 (K): HA 4.178 4.178 4.044 0.134 RESID 9 (K): CA 59.793 59.793 59.434 0.359 RESID 9 (K): CB 33.575 33.575 32.114 1.461 RESID 9 (K): H 7.762 7.762 8.079 -0.317 RESID 10 (V): N 121.142 121.142 119.147 1.995 RESID 10 (V): HA 3.716 3.716 3.635 0.081 RESID 10 (V): CA 67.706 67.706 66.924 0.782 RESID 10 (V): CB 31.544 31.544 31.746 -0.202 RESID 10 (V): H 9.283 9.283 8.384 0.899 RESID 11 (A): N 122.653 122.653 121.056 1.597 RESID 11 (A): HA 3.979 3.979 4.030 -0.051 RESID 11 (A): CA 56.217 56.217 55.237 0.980 RESID 11 (A): CB 17.867 17.867 18.187 -0.320 RESID 11 (A): H 9.354 9.354 8.046 1.308 RESID 12 (K): N 117.599 117.599 119.867 -2.268 RESID 12 (K): HA 4.037 4.037 4.102 -0.065 RESID 12 (K): CA 59.282 59.282 59.327 -0.045 RESID 12 (K): CB 32.022 32.022 32.778 -0.756 RESID 12 (K): H 7.459 7.459 8.013 -0.554 RESID 13 (I): N 121.205 121.205 119.811 1.394 RESID 13 (I): HA 3.929 3.929 3.711 0.218 RESID 13 (I): CA 66.132 66.132 65.643 0.489 RESID 13 (I): CB 38.785 38.785 37.969 0.816 RESID 13 (I): H 7.908 7.908 8.614 -0.706 RESID 14 (I): N 121.498 121.498 119.368 2.130 RESID 14 (I): HA 3.885 3.885 3.783 0.102 RESID 14 (I): CA 64.169 64.169 65.823 -1.654 RESID 14 (I): CB 36.055 36.055 37.867 -1.812 RESID 14 (I): H 9.178 9.178 8.332 0.846 RESID 15 (S): N 115.799 115.799 114.710 1.089 RESID 15 (S): HA 4.658 4.658 4.335 0.323 RESID 15 (S): CA 61.294 61.294 61.247 0.047 RESID 15 (S): CB 63.906 63.906 62.866 1.040 RESID 15 (S): H 8.297 8.297 8.085 0.212 RESID 16 (N): N 118.370 118.370 118.358 0.012 RESID 16 (N): HA 4.805 4.805 4.732 0.073 RESID 16 (N): CA 54.562 54.562 55.312 -0.750 RESID 16 (N): CB 39.930 39.930 39.471 0.459 RESID 16 (N): H 7.401 7.401 7.992 -0.591 RESID 17 (H): N 115.522 115.522 118.710 -3.188 RESID 17 (H): HA 4.354 4.354 4.355 -0.001 RESID 17 (H): CA 57.164 57.164 58.824 -1.660 RESID 17 (H): CB 31.465 31.465 30.550 0.915 RESID 17 (H): H 7.849 7.849 8.182 -0.333 RESID 18 (F): N 117.284 117.284 117.368 -0.084 RESID 18 (F): HA 4.960 4.960 4.638 0.322 RESID 18 (F): CA 56.635 56.635 57.637 -1.002 RESID 18 (F): CB 41.815 41.815 40.302 1.513 RESID 18 (F): H 8.434 8.434 8.045 0.389 RESID 19 (D): N 120.589 120.589 119.188 1.401 RESID 19 (D): HA 4.732 4.732 4.737 -0.005 RESID 19 (D): CA 54.196 54.196 54.010 0.186 RESID 19 (D): CB 38.993 38.993 40.315 -1.322 RESID 19 (D): H 8.615 8.615 8.658 -0.043 RESID 20 (I): N 121.099 121.099 120.345 0.754 RESID 20 (I): HA 4.411 4.411 4.192 0.219 RESID 20 (I): CA 60.044 60.044 60.970 -0.926 RESID 20 (I): CB 40.521 40.521 39.361 1.160 RESID 20 (I): H 7.937 7.937 7.871 0.066 RESID 21 (E): N 125.091 125.091 123.638 1.453 RESID 21 (E): HA 4.388 4.388 4.410 -0.022 RESID 21 (E): CA 56.847 56.847 56.013 0.834 RESID 21 (E): CB 30.645 30.645 30.039 0.606 RESID 21 (E): H 8.191 8.191 8.386 -0.195 RESID 22 (A): N 125.431 125.431 129.431 -4.000 RESID 22 (A): HA 3.891 3.891 4.187 -0.296 RESID 22 (A): CA 56.073 56.073 54.476 1.597 RESID 22 (A): CB 18.004 18.004 19.052 -1.048 RESID 22 (A): H 9.011 9.011 8.574 0.437 RESID 23 (D): N 113.394 113.394 116.840 -3.446 RESID 23 (D): HA 4.388 4.388 4.595 -0.207 RESID 23 (D): CA 55.718 55.718 56.066 -0.348 RESID 23 (D): CB 40.072 40.072 41.692 -1.620 RESID 23 (D): H 8.452 8.452 7.786 0.666 RESID 24 (Q): N 116.571 116.571 118.192 -1.621 RESID 24 (Q): HA 4.319 4.319 4.280 0.039 RESID 24 (Q): CA 55.293 55.293 56.208 -0.915 RESID 24 (Q): CB 29.495 29.495 29.524 -0.029 RESID 24 (Q): H 7.805 7.805 8.148 -0.343 RESID 25 (V): N 121.068 121.068 116.062 5.006 RESID 25 (V): HA 3.603 3.603 3.810 -0.207 RESID 25 (V): CA 64.923 64.923 62.909 2.014 RESID 25 (V): CB 31.708 31.708 30.563 1.145 RESID 25 (V): H 7.416 7.416 7.895 -0.479 RESID 26 (T): N 116.219 116.219 118.714 -2.495 RESID 26 (T): HA 4.740 4.740 4.605 0.135 RESID 26 (T): CA 58.834 58.834 59.313 -0.479 RESID 26 (T): CB 72.672 72.672 72.493 0.179 RESID 26 (T): H 6.819 6.819 7.530 -0.711 RESID 27 (D): N 117.482 117.482 122.318 -4.836 RESID 27 (D): HA 4.018 4.018 4.454 -0.436 RESID 27 (D): CA 56.643 56.643 56.064 0.579 RESID 27 (D): CB 41.696 41.696 40.417 1.279 RESID 27 (D): H 8.717 8.717 8.763 -0.046 RESID 28 (Q): N 114.554 114.554 117.489 -2.935 RESID 28 (Q): HA 4.164 4.164 4.336 -0.172 RESID 28 (Q): CA 56.556 56.556 55.287 1.269 RESID 28 (Q): CB 28.919 28.919 29.360 -0.441 RESID 28 (Q): H 7.781 7.781 7.411 0.370 RESID 29 (L): N 121.505 121.505 121.080 0.425 RESID 29 (L): HA 3.992 3.992 4.485 -0.493 RESID 29 (L): CA 56.911 56.911 53.665 3.246 RESID 29 (L): CB 42.095 42.095 42.567 -0.472 RESID 29 (L): H 7.133 7.133 7.460 -0.327 RESID 30 (N): N 127.369 127.369 120.672 6.697 RESID 30 (N): HA 4.972 4.972 4.550 0.422 RESID 30 (N): CA 52.906 52.906 53.067 -0.161 RESID 30 (N): CB 40.703 40.703 38.890 1.813 RESID 30 (N): H 9.634 9.634 8.248 1.386 RESID 31 (I): N 125.769 125.769 127.229 -1.460 RESID 31 (I): HA 3.123 3.123 3.413 -0.290 RESID 31 (I): CA 65.078 65.078 64.786 0.292 RESID 31 (I): CB 37.818 37.818 37.520 0.298 RESID 31 (I): H 8.245 8.245 8.690 -0.445 RESID 32 (K): N 117.526 117.526 120.537 -3.011 RESID 32 (K): HA 4.083 4.083 3.740 0.343 RESID 32 (K): CA 59.430 59.430 60.316 -0.886 RESID 32 (K): CB 32.632 32.632 32.029 0.603 RESID 32 (K): H 8.087 8.087 8.473 -0.386 RESID 33 (D): N 117.165 117.165 117.078 0.087 RESID 33 (D): HA 4.485 4.485 4.549 -0.064 RESID 33 (D): CA 56.442 56.442 57.227 -0.785 RESID 33 (D): CB 41.081 41.081 41.046 0.035 RESID 33 (D): H 8.411 8.411 7.648 0.763 RESID 34 (D): N 115.976 115.976 119.442 -3.466 RESID 34 (D): HA 4.779 4.779 4.344 0.435 RESID 34 (D): CA 56.825 56.825 56.783 0.042 RESID 34 (D): CB 41.631 41.631 41.150 0.481 RESID 34 (D): H 8.419 8.419 8.154 0.265 RESID 35 (L): N 114.532 114.532 116.590 -2.058 RESID 35 (L): HA 4.455 4.455 4.315 0.140 RESID 35 (L): CA 53.991 53.991 54.903 -0.912 RESID 35 (L): CB 40.522 40.522 42.264 -1.742 RESID 35 (L): H 6.650 6.650 7.764 -1.114 RESID 36 (N): N 114.878 114.878 114.986 -0.108 RESID 36 (N): HA 4.533 4.533 4.409 0.124 RESID 36 (N): CA 54.018 54.018 53.480 0.538 RESID 36 (N): CB 37.197 37.197 37.792 -0.595 RESID 36 (N): H 7.237 7.237 7.385 -0.148 RESID 37 (A): N 119.952 119.952 119.910 0.042 RESID 37 (A): HA 4.389 4.389 4.314 0.075 RESID 37 (A): CA 53.633 53.633 53.224 0.409 RESID 37 (A): CB 21.874 21.874 19.514 2.360 RESID 37 (A): H 7.625 7.625 7.474 0.151 RESID 38 (D): N 121.225 121.225 122.562 -1.337 RESID 38 (D): HA 4.784 4.784 4.618 0.166 RESID 38 (D): CA 52.822 52.822 54.914 -2.092 RESID 38 (D): CB 41.926 41.926 42.090 -0.164 RESID 38 (D): H 8.186 8.186 8.772 -0.586 RESID 39 (S): N 113.722 113.722 115.532 -1.810 RESID 39 (S): HA 4.138 4.138 4.294 -0.156 RESID 39 (S): CA 63.220 63.220 60.533 2.687 RESID 39 (S): H 8.919 8.919 8.461 0.458 RESID 40 (I): N 123.493 123.493 123.480 0.013 RESID 40 (I): HA 3.904 3.904 3.861 0.043 RESID 40 (I): CA 64.350 64.350 63.849 0.501 RESID 40 (I): CB 37.141 37.141 36.263 0.878 RESID 40 (I): H 7.844 7.844 8.281 -0.437 RESID 41 (S): N 117.881 117.881 115.605 2.276 RESID 41 (S): HA 4.398 4.398 4.166 0.232 RESID 41 (S): CA 62.204 62.204 61.701 0.503 RESID 41 (S): CB 63.445 63.445 62.310 1.135 RESID 41 (S): H 8.381 8.381 8.494 -0.113 RESID 42 (V): N 121.117 121.117 122.859 -1.742 RESID 42 (V): HA 3.737 3.737 3.939 -0.202 RESID 42 (V): CA 67.910 67.910 66.308 1.602 RESID 42 (V): CB 31.642 31.642 31.590 0.052 RESID 42 (V): H 8.336 8.336 7.930 0.406 RESID 43 (M): N 119.377 119.377 117.476 1.901 RESID 43 (M): HA 4.187 4.187 4.179 0.008 RESID 43 (M): CA 58.827 58.827 57.619 1.208 RESID 43 (M): CB 31.892 31.892 32.116 -0.224 RESID 43 (M): H 7.739 7.739 7.991 -0.252 RESID 44 (E): N 118.457 118.457 118.728 -0.271 RESID 44 (E): HA 3.946 3.946 4.059 -0.114 RESID 44 (E): CA 59.754 59.754 58.827 0.927 RESID 44 (E): CB 29.654 29.654 29.787 -0.133 RESID 44 (E): H 8.448 8.448 7.625 0.823 RESID 45 (F): N 121.629 121.629 119.060 2.569 RESID 45 (F): HA 3.920 3.920 4.389 -0.469 RESID 45 (F): CA 61.060 61.060 61.216 -0.156 RESID 45 (F): CB 38.863 38.863 38.488 0.375 RESID 45 (F): H 8.044 8.044 8.086 -0.042 RESID 46 (V): N 120.564 120.564 118.128 2.436 RESID 46 (V): HA 2.997 2.997 3.850 -0.853 RESID 46 (V): CA 67.527 67.527 65.553 1.974 RESID 46 (V): CB 31.529 31.529 31.949 -0.420 RESID 46 (V): H 8.351 8.351 8.470 -0.119 RESID 47 (L): N 118.809 118.809 121.512 -2.703 RESID 47 (L): HA 4.196 4.196 4.066 0.130 RESID 47 (L): CA 58.312 58.312 58.175 0.138 RESID 47 (L): CB 41.665 41.665 42.019 -0.354 RESID 47 (L): H 8.093 8.093 7.660 0.433 RESID 48 (E): N 119.870 119.870 119.718 0.152 RESID 48 (E): HA 4.231 4.231 3.880 0.351 RESID 48 (E): CA 59.855 59.855 59.429 0.426 RESID 48 (E): CB 28.790 28.790 29.125 -0.335 RESID 48 (E): H 7.700 7.700 8.145 -0.445 RESID 49 (L): N 120.332 120.332 120.293 0.039 RESID 49 (L): HA 3.991 3.991 3.292 0.699 RESID 49 (L): CA 58.728 58.728 57.600 1.128 RESID 49 (L): CB 42.362 42.362 41.902 0.460 RESID 49 (L): H 8.131 8.131 7.845 0.286 RESID 50 (E): N 117.635 117.635 118.521 -0.886 RESID 50 (E): HA 3.965 3.965 4.047 -0.082 RESID 50 (E): CA 59.885 59.885 59.225 0.660 RESID 50 (E): CB 29.781 29.781 28.927 0.855 RESID 50 (E): H 8.326 8.326 7.901 0.425 RESID 51 (D): N 118.717 118.717 120.282 -1.565 RESID 51 (D): HA 4.408 4.408 4.469 -0.061 RESID 51 (D): CA 56.975 56.975 56.626 0.349 RESID 51 (D): CB 41.617 41.617 41.207 0.410 RESID 51 (D): H 7.958 7.958 7.980 -0.022 RESID 52 (E): N 118.793 118.793 119.622 -0.829 RESID 52 (E): HA 3.987 3.987 3.936 0.051 RESID 52 (E): CA 59.346 59.346 58.991 0.355 RESID 52 (E): CB 29.832 29.832 29.488 0.344 RESID 52 (E): H 8.619 8.619 8.250 0.369 RESID 53 (F): N 112.017 112.017 116.041 -4.024 RESID 53 (F): HA 4.620 4.620 4.355 0.265 RESID 53 (F): CA 59.090 59.090 57.773 1.317 RESID 53 (F): CB 39.471 39.471 39.142 0.329 RESID 53 (F): H 8.040 8.040 7.568 0.472 RESID 54 (G): N 111.599 111.599 107.786 3.813 RESID 54 (G): CA 47.380 47.380 45.321 2.059 RESID 54 (G): H 7.902 7.902 8.069 -0.167 RESID 55 (T): N 113.034 113.034 113.521 -0.487 RESID 55 (T): HA 4.631 4.631 4.602 0.029 RESID 55 (T): CA 59.672 59.672 60.356 -0.684 RESID 55 (T): CB 70.866 70.866 72.073 -1.207 RESID 55 (T): H 7.652 7.652 7.901 -0.249 RESID 56 (E): N 124.034 124.034 123.788 0.246 RESID 56 (E): HA 4.368 4.368 4.571 -0.203 RESID 56 (E): CA 56.035 56.035 55.400 0.635 RESID 56 (E): CB 31.008 31.008 30.534 0.474 RESID 56 (E): H 8.237 8.237 8.501 -0.264 RESID 57 (I): N 128.249 128.249 128.434 -0.185 RESID 57 (I): HA 4.214 4.214 4.538 -0.324 RESID 57 (I): CA 60.964 60.964 60.764 0.200 RESID 57 (I): CB 38.672 38.672 38.593 0.080 RESID 57 (I): H 9.623 9.623 8.668 0.955 RESID 58 (S): N 126.591 126.591 123.501 3.090 RESID 58 (S): HA 4.432 4.432 4.385 0.047 RESID 58 (S): CA 58.130 58.130 59.523 -1.393 RESID 58 (S): CB 64.660 64.660 64.128 0.532 RESID 58 (S): H 9.295 9.295 9.063 0.232 RESID 59 (D): N 122.348 122.348 121.195 1.153 RESID 59 (D): HA 4.246 4.246 4.507 -0.261 RESID 59 (D): CA 58.093 58.093 56.876 1.217 RESID 59 (D): CB 39.810 39.810 41.245 -1.435 RESID 59 (D): H 8.899 8.899 8.835 0.064 RESID 60 (E): N 118.382 118.382 117.076 1.306 RESID 60 (E): HA 4.020 4.020 4.009 0.011 RESID 60 (E): CA 59.385 59.385 58.983 0.402 RESID 60 (E): CB 29.555 29.555 29.223 0.332 RESID 60 (E): H 8.554 8.554 8.514 0.040 RESID 61 (D): N 119.970 119.970 121.939 -1.969 RESID 61 (D): HA 4.419 4.419 4.321 0.098 RESID 61 (D): CA 56.888 56.888 56.633 0.255 RESID 61 (D): CB 41.119 41.119 39.732 1.387 RESID 61 (D): H 7.746 7.746 8.570 -0.824 RESID 62 (A): N 122.725 122.725 121.064 1.661 RESID 62 (A): HA 3.653 3.653 3.944 -0.291 RESID 62 (A): CA 55.165 55.165 54.414 0.751 RESID 62 (A): CB 18.429 18.429 18.467 -0.038 RESID 62 (A): H 8.465 8.465 7.469 0.996 RESID 63 (E): N 114.767 114.767 116.716 -1.949 RESID 63 (E): HA 3.989 3.989 4.247 -0.259 RESID 63 (E): CA 58.852 58.852 58.093 0.759 RESID 63 (E): CB 29.829 29.829 30.340 -0.511 RESID 63 (E): H 7.447 7.447 7.785 -0.338 RESID 64 (K): N 115.365 115.365 118.102 -2.737 RESID 64 (K): HA 4.303 4.303 4.327 -0.024 RESID 64 (K): CA 56.480 56.480 56.137 0.343 RESID 64 (K): CB 32.944 32.944 31.564 1.380 RESID 64 (K): H 7.212 7.212 7.805 -0.593 RESID 65 (I): N 119.443 119.443 111.785 7.658 RESID 65 (I): HA 3.941 3.941 4.492 -0.551 RESID 65 (I): CA 61.376 61.376 60.550 0.826 RESID 65 (I): CB 36.920 36.920 38.757 -1.837 RESID 65 (I): H 7.278 7.278 7.172 0.106 RESID 66 (E): N 121.135 121.135 120.713 0.422 RESID 66 (E): HA 4.362 4.362 4.518 -0.156 RESID 66 (E): CA 57.157 57.157 56.310 0.847 RESID 66 (E): CB 31.560 31.560 29.520 2.040 RESID 66 (E): H 7.991 7.991 8.520 -0.529 RESID 67 (T): N 106.492 106.492 108.494 -2.002 RESID 67 (T): HA 5.437 5.437 4.627 0.810 RESID 67 (T): CA 58.353 58.353 59.268 -0.915 RESID 67 (T): CB 72.869 72.869 72.040 0.830 RESID 67 (T): H 7.221 7.221 7.240 -0.019 RESID 68 (V): N 121.769 121.769 121.106 0.663 RESID 68 (V): HA 3.394 3.394 3.620 -0.226 RESID 68 (V): CA 67.329 67.329 66.572 0.757 RESID 68 (V): CB 31.346 31.346 31.465 -0.119 RESID 68 (V): H 8.426 8.426 9.009 -0.583 RESID 69 (G): N 107.148 107.148 106.160 0.988 RESID 69 (G): CA 47.471 47.471 46.292 1.179 RESID 69 (G): H 9.303 9.303 7.722 1.581 RESID 70 (A): N 122.039 122.039 123.979 -1.940 RESID 70 (A): HA 4.298 4.298 4.093 0.205 RESID 70 (A): CA 55.008 55.008 54.363 0.645 RESID 70 (A): CB 19.073 19.073 18.267 0.806 RESID 70 (A): H 7.755 7.755 8.533 -0.778 RESID 71 (A): N 122.840 122.840 121.398 1.442 RESID 71 (A): HA 3.983 3.983 4.299 -0.316 RESID 71 (A): CA 56.013 56.013 54.166 1.847 RESID 71 (A): CB 17.879 17.879 19.121 -1.242 RESID 71 (A): H 7.917 7.917 7.838 0.079 RESID 72 (V): N 117.746 117.746 120.174 -2.428 RESID 72 (V): HA 3.301 3.301 3.601 -0.300 RESID 72 (V): CA 66.486 66.486 65.446 1.040 RESID 72 (V): CB 31.930 31.930 31.160 0.770 RESID 72 (V): H 8.392 8.392 7.537 0.855 RESID 73 (D): N 118.392 118.392 118.676 -0.284 RESID 73 (D): HA 4.314 4.314 4.338 -0.024 RESID 73 (D): CA 57.597 57.597 57.411 0.186 RESID 73 (D): CB 40.059 40.059 41.026 -0.967 RESID 73 (D): H 8.645 8.645 8.457 0.188 RESID 74 (Y): N 121.820 121.820 120.914 0.906 RESID 74 (Y): HA 3.899 3.899 4.296 -0.397 RESID 74 (Y): CA 62.369 62.369 61.233 1.136 RESID 74 (Y): CB 38.290 38.290 39.574 -1.284 RESID 74 (Y): H 8.072 8.072 7.699 0.373 RESID 75 (I): N 120.879 120.879 119.369 1.510 RESID 75 (I): HA 3.418 3.418 3.585 -0.167 RESID 75 (I): CA 63.464 63.464 64.177 -0.713 RESID 75 (I): CB 36.323 36.323 36.690 -0.367 RESID 75 (I): H 8.067 8.067 8.701 -0.634 RESID 76 (V): N 119.356 119.356 120.365 -1.009 RESID 76 (V): HA 3.598 3.598 3.603 -0.005 RESID 76 (V): CA 66.145 66.145 66.156 -0.011 RESID 76 (V): CB 31.861 31.861 31.667 0.194 RESID 76 (V): H 8.681 8.681 8.368 0.313 RESID 77 (S): N 113.582 113.582 114.758 -1.176 RESID 77 (S): HA 4.280 4.280 4.178 0.102 RESID 77 (S): CA 60.976 60.976 60.703 0.273 RESID 77 (S): CB 63.696 63.696 63.285 0.411 RESID 77 (S): H 7.846 7.846 7.833 0.013 RESID 78 (N): N 118.061 118.061 117.235 0.826 RESID 78 (N): HA 4.728 4.728 4.620 0.108 RESID 78 (N): CA 54.727 54.727 54.635 0.092 RESID 78 (N): CB 39.142 39.142 39.264 -0.122 RESID 78 (N): H 7.801 7.801 7.921 -0.120 N HA C CA CB H RESID 3 (R): -1.343 -0.311 ----- 1.268 -0.340 0.316 RESID 4 (E): -2.478 -0.001 ----- 0.497 0.273 0.835 RESID 5 (E): 0.578 -0.004 ----- 0.288 1.107 -0.658 RESID 6 (V): 1.286 0.238 ----- 0.749 -0.009 0.210 RESID 7 (L): 0.440 0.093 ----- 0.722 -0.760 0.724 RESID 8 (Q): -1.956 0.205 ----- 0.008 0.157 -0.687 RESID 9 (K): -0.914 0.134 ----- 0.359 1.461 -0.317 RESID 10 (V): 1.995 0.081 ----- 0.782 -0.202 0.899 RESID 11 (A): 1.597 -0.051 ----- 0.980 -0.320 1.308 RESID 12 (K): -2.268 -0.065 ----- -0.045 -0.756 -0.554 RESID 13 (I): 1.394 0.218 ----- 0.489 0.816 -0.706 RESID 14 (I): 2.130 0.102 ----- -1.654 -1.812 0.846 RESID 15 (S): 1.089 0.323 ----- 0.047 1.040 0.212 RESID 16 (N): 0.012 0.073 ----- -0.750 0.459 -0.591 RESID 17 (H): -3.188 -0.001 ----- -1.660 0.915 -0.333 RESID 18 (F): -0.084 0.322 ----- -1.002 1.513 0.389 RESID 19 (D): 1.401 -0.005 ----- 0.186 -1.322 -0.043 RESID 20 (I): 0.754 0.219 ----- -0.926 1.160 0.066 RESID 21 (E): 1.453 -0.022 ----- 0.834 0.606 -0.195 RESID 22 (A): -4.000 -0.296 ----- 1.597 -1.048 0.437 RESID 23 (D): -3.446 -0.207 ----- -0.348 -1.620 0.666 RESID 24 (Q): -1.621 0.039 ----- -0.915 -0.029 -0.343 RESID 25 (V): 5.006 -0.207 ----- 2.014 1.145 -0.479 RESID 26 (T): -2.495 0.135 ----- -0.479 0.179 -0.711 RESID 27 (D): -4.836 -0.436 ----- 0.579 1.279 -0.046 RESID 28 (Q): -2.935 -0.172 ----- 1.269 -0.441 0.370 RESID 29 (L): 0.425 -0.493 ----- 3.246 -0.472 -0.327 RESID 30 (N): 6.697 0.422 ----- -0.161 1.813 1.386 RESID 31 (I): -1.460 -0.290 ----- 0.292 0.298 -0.445 RESID 32 (K): -3.011 0.343 ----- -0.886 0.603 -0.386 RESID 33 (D): 0.087 -0.064 ----- -0.785 0.035 0.763 RESID 34 (D): -3.466 0.435 ----- 0.042 0.481 0.265 RESID 35 (L): -2.058 0.140 ----- -0.912 -1.742 -1.114 RESID 36 (N): -0.108 0.124 ----- 0.538 -0.595 -0.148 RESID 37 (A): 0.042 0.075 ----- 0.409 2.360 0.151 RESID 38 (D): -1.337 0.166 ----- -2.092 -0.164 -0.586 RESID 39 (S): -1.810 -0.156 ----- 2.687 ----- 0.458 RESID 40 (I): 0.013 0.043 ----- 0.501 0.878 -0.437 RESID 41 (S): 2.276 0.232 ----- 0.503 1.135 -0.113 RESID 42 (V): -1.742 -0.202 ----- 1.602 0.052 0.406 RESID 43 (M): 1.901 0.008 ----- 1.208 -0.224 -0.252 RESID 44 (E): -0.271 -0.114 ----- 0.927 -0.133 0.823 RESID 45 (F): 2.569 -0.469 ----- -0.156 0.375 -0.042 RESID 46 (V): 2.436 -0.853 ----- 1.974 -0.420 -0.119 RESID 47 (L): -2.703 0.130 ----- 0.138 -0.354 0.433 RESID 48 (E): 0.152 0.351 ----- 0.426 -0.335 -0.445 RESID 49 (L): 0.039 0.699 ----- 1.128 0.460 0.286 RESID 50 (E): -0.886 -0.082 ----- 0.660 0.855 0.425 RESID 51 (D): -1.565 -0.061 ----- 0.349 0.410 -0.022 RESID 52 (E): -0.829 0.051 ----- 0.355 0.344 0.369 RESID 53 (F): -4.024 0.265 ----- 1.317 0.329 0.472 RESID 54 (G): 3.813 ----- ----- 2.059 ----- -0.167 RESID 55 (T): -0.487 0.029 ----- -0.684 -1.207 -0.249 RESID 56 (E): 0.246 -0.203 ----- 0.635 0.474 -0.264 RESID 57 (I): -0.185 -0.324 ----- 0.200 0.080 0.955 RESID 58 (S): 3.090 0.047 ----- -1.393 0.532 0.232 RESID 59 (D): 1.153 -0.261 ----- 1.217 -1.435 0.064 RESID 60 (E): 1.306 0.011 ----- 0.402 0.332 0.040 RESID 61 (D): -1.969 0.098 ----- 0.255 1.387 -0.824 RESID 62 (A): 1.661 -0.291 ----- 0.751 -0.038 0.996 RESID 63 (E): -1.949 -0.259 ----- 0.759 -0.511 -0.338 RESID 64 (K): -2.737 -0.024 ----- 0.343 1.380 -0.593 RESID 65 (I): 7.658 -0.551 ----- 0.826 -1.837 0.106 RESID 66 (E): 0.422 -0.156 ----- 0.847 2.040 -0.529 RESID 67 (T): -2.002 0.810 ----- -0.915 0.830 -0.019 RESID 68 (V): 0.663 -0.226 ----- 0.757 -0.119 -0.583 RESID 69 (G): 0.988 ----- ----- 1.179 ----- 1.581 RESID 70 (A): -1.940 0.205 ----- 0.645 0.806 -0.778 RESID 71 (A): 1.442 -0.316 ----- 1.847 -1.242 0.079 RESID 72 (V): -2.428 -0.300 ----- 1.040 0.770 0.855 RESID 73 (D): -0.284 -0.024 ----- 0.186 -0.967 0.188 RESID 74 (Y): 0.906 -0.397 ----- 1.136 -1.284 0.373 RESID 75 (I): 1.510 -0.167 ----- -0.713 -0.367 -0.634 RESID 76 (V): -1.009 -0.005 ----- -0.011 0.194 0.313 RESID 77 (S): -1.176 0.102 ----- 0.273 0.411 0.013 RESID 78 (N): 0.826 0.108 ----- 0.092 -0.122 -0.120 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 77 Average Difference: 0.151 +/- 2.289 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 79 Average Difference: 0.003 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 77 Average Difference: -0.388 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 74 Average Difference: -0.148 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 77 Average Difference: -0.064 +/- 0.567 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.348 -0.347 RESID 2 (T): HA 4.526 4.526 4.421 0.105 RESID 2 (T): CA 60.675 60.675 59.941 0.734 RESID 2 (T): CB 72.146 72.146 70.383 1.763 RESID 2 (T): H 9.030 9.030 8.002 1.028 RESID 3 (R): N 121.859 121.859 122.597 -0.738 RESID 3 (R): HA 3.637 3.637 3.911 -0.274 RESID 3 (R): CA 60.732 60.732 59.295 1.437 RESID 3 (R): CB 29.347 29.347 29.817 -0.469 RESID 3 (R): H 9.059 9.059 8.775 0.284 RESID 4 (E): N 117.138 117.138 120.343 -3.205 RESID 4 (E): HA 3.974 3.974 4.008 -0.034 RESID 4 (E): CA 60.239 60.239 59.499 0.740 RESID 4 (E): CB 29.380 29.380 29.215 0.165 RESID 4 (E): H 8.711 8.711 8.090 0.621 RESID 5 (E): N 120.237 120.237 118.891 1.346 RESID 5 (E): HA 4.056 4.056 4.090 -0.034 RESID 5 (E): CA 59.592 59.592 59.227 0.365 RESID 5 (E): CB 30.197 30.197 29.079 1.117 RESID 5 (E): H 7.701 7.701 8.406 -0.705 RESID 6 (V): N 121.083 121.083 119.707 1.376 RESID 6 (V): HA 3.734 3.734 3.350 0.384 RESID 6 (V): CA 67.696 67.696 66.867 0.829 RESID 6 (V): CB 31.300 31.300 31.250 0.050 RESID 6 (V): H 8.121 8.121 7.836 0.285 RESID 7 (L): N 121.074 121.074 120.573 0.501 RESID 7 (L): HA 3.940 3.940 3.834 0.106 RESID 7 (L): CA 58.970 58.970 58.236 0.734 RESID 7 (L): CB 41.053 41.053 41.808 -0.755 RESID 7 (L): H 8.868 8.868 8.175 0.693 RESID 8 (Q): N 116.719 116.719 118.416 -1.697 RESID 8 (Q): HA 4.045 4.045 3.885 0.160 RESID 8 (Q): CA 59.336 59.336 59.495 -0.159 RESID 8 (Q): CB 28.779 28.779 28.500 0.279 RESID 8 (Q): H 7.951 7.951 8.566 -0.615 RESID 9 (K): N 119.603 119.603 120.601 -0.998 RESID 9 (K): HA 4.178 4.178 4.063 0.115 RESID 9 (K): CA 59.793 59.793 59.367 0.425 RESID 9 (K): CB 33.575 33.575 32.090 1.485 RESID 9 (K): H 7.762 7.762 8.113 -0.351 RESID 10 (V): N 121.142 121.142 119.195 1.947 RESID 10 (V): HA 3.716 3.716 3.636 0.080 RESID 10 (V): CA 67.706 67.706 66.932 0.774 RESID 10 (V): CB 31.544 31.544 31.748 -0.204 RESID 10 (V): H 9.283 9.283 8.464 0.819 RESID 11 (A): N 122.653 122.653 121.118 1.535 RESID 11 (A): HA 3.979 3.979 4.018 -0.039 RESID 11 (A): CA 56.217 56.217 55.244 0.973 RESID 11 (A): CB 17.867 17.867 18.180 -0.313 RESID 11 (A): H 9.354 9.354 8.062 1.292 RESID 12 (K): N 117.599 117.599 120.294 -2.695 RESID 12 (K): HA 4.037 4.037 4.232 -0.195 RESID 12 (K): CA 59.282 59.282 59.081 0.201 RESID 12 (K): CB 32.022 32.022 32.864 -0.842 RESID 12 (K): H 7.459 7.459 8.034 -0.575 RESID 13 (I): N 121.205 121.205 119.847 1.358 RESID 13 (I): HA 3.929 3.929 3.711 0.218 RESID 13 (I): CA 66.132 66.132 65.329 0.803 RESID 13 (I): CB 38.785 38.785 37.911 0.874 RESID 13 (I): H 7.908 7.908 8.629 -0.721 RESID 14 (I): N 121.498 121.498 119.831 1.667 RESID 14 (I): HA 3.885 3.885 3.847 0.038 RESID 14 (I): CA 64.169 64.169 65.587 -1.418 RESID 14 (I): CB 36.055 36.055 37.977 -1.922 RESID 14 (I): H 9.178 9.178 8.273 0.905 RESID 15 (S): N 115.799 115.799 114.472 1.327 RESID 15 (S): HA 4.658 4.658 4.288 0.370 RESID 15 (S): CA 61.294 61.294 60.852 0.442 RESID 15 (S): CB 63.906 63.906 63.361 0.545 RESID 15 (S): H 8.297 8.297 8.308 -0.011 RESID 16 (N): N 118.370 118.370 118.349 0.021 RESID 16 (N): HA 4.805 4.805 4.637 0.168 RESID 16 (N): CA 54.562 54.562 54.803 -0.241 RESID 16 (N): CB 39.930 39.930 39.019 0.911 RESID 16 (N): H 7.401 7.401 7.996 -0.595 RESID 17 (H): N 115.522 115.522 118.658 -3.136 RESID 17 (H): HA 4.354 4.354 4.336 0.018 RESID 17 (H): CA 57.164 57.164 58.797 -1.633 RESID 17 (H): CB 31.465 31.465 30.450 1.015 RESID 17 (H): H 7.849 7.849 8.002 -0.153 RESID 18 (F): N 117.284 117.284 116.976 0.308 RESID 18 (F): HA 4.960 4.960 4.660 0.300 RESID 18 (F): CA 56.635 56.635 57.508 -0.874 RESID 18 (F): CB 41.815 41.815 40.280 1.535 RESID 18 (F): H 8.434 8.434 8.187 0.247 RESID 19 (D): N 120.589 120.589 119.611 0.978 RESID 19 (D): HA 4.732 4.732 4.747 -0.015 RESID 19 (D): CA 54.196 54.196 53.846 0.350 RESID 19 (D): CB 38.993 38.993 40.508 -1.514 RESID 19 (D): H 8.615 8.615 8.653 -0.038 RESID 20 (I): N 121.099 121.099 119.912 1.187 RESID 20 (I): HA 4.411 4.411 4.204 0.207 RESID 20 (I): CA 60.044 60.044 60.529 -0.485 RESID 20 (I): CB 40.521 40.521 39.265 1.256 RESID 20 (I): H 7.937 7.937 7.812 0.125 RESID 21 (E): N 125.091 125.091 123.561 1.530 RESID 21 (E): HA 4.388 4.388 4.395 -0.007 RESID 21 (E): CA 56.847 56.847 55.819 1.028 RESID 21 (E): CB 30.645 30.645 30.830 -0.185 RESID 21 (E): H 8.191 8.191 8.535 -0.344 RESID 22 (A): N 125.431 125.431 129.583 -4.152 RESID 22 (A): HA 3.891 3.891 4.139 -0.248 RESID 22 (A): CA 56.073 56.073 54.659 1.414 RESID 22 (A): CB 18.004 18.004 18.566 -0.562 RESID 22 (A): H 9.011 9.011 9.054 -0.043 RESID 23 (D): N 113.394 113.394 116.536 -3.142 RESID 23 (D): HA 4.388 4.388 4.611 -0.223 RESID 23 (D): CA 55.718 55.718 55.541 0.177 RESID 23 (D): CB 40.072 40.072 40.893 -0.821 RESID 23 (D): H 8.452 8.452 8.255 0.197 RESID 24 (Q): N 116.571 116.571 118.374 -1.803 RESID 24 (Q): HA 4.319 4.319 4.288 0.031 RESID 24 (Q): CA 55.293 55.293 56.158 -0.865 RESID 24 (Q): CB 29.495 29.495 29.467 0.028 RESID 24 (Q): H 7.805 7.805 7.439 0.366 RESID 25 (V): N 121.068 121.068 116.104 4.964 RESID 25 (V): HA 3.603 3.603 3.808 -0.205 RESID 25 (V): CA 64.923 64.923 63.041 1.882 RESID 25 (V): CB 31.708 31.708 30.384 1.324 RESID 25 (V): H 7.416 7.416 7.884 -0.468 RESID 26 (T): N 116.219 116.219 118.862 -2.643 RESID 26 (T): HA 4.740 4.740 4.635 0.105 RESID 26 (T): CA 58.834 58.834 58.714 0.120 RESID 26 (T): CB 72.672 72.672 71.471 1.201 RESID 26 (T): H 6.819 6.819 7.564 -0.745 RESID 27 (D): N 117.482 117.482 121.580 -4.098 RESID 27 (D): HA 4.018 4.018 4.481 -0.463 RESID 27 (D): CA 56.643 56.643 56.425 0.218 RESID 27 (D): CB 41.696 41.696 40.161 1.535 RESID 27 (D): H 8.717 8.717 8.831 -0.114 RESID 28 (Q): N 114.554 114.554 117.762 -3.208 RESID 28 (Q): HA 4.164 4.164 4.410 -0.246 RESID 28 (Q): CA 56.556 56.556 55.449 1.107 RESID 28 (Q): CB 28.919 28.919 29.384 -0.465 RESID 28 (Q): H 7.781 7.781 7.431 0.350 RESID 29 (L): N 121.505 121.505 121.464 0.041 RESID 29 (L): HA 3.992 3.992 4.620 -0.628 RESID 29 (L): CA 56.911 56.911 53.694 3.217 RESID 29 (L): CB 42.095 42.095 42.461 -0.366 RESID 29 (L): H 7.133 7.133 7.514 -0.381 RESID 30 (N): N 127.369 127.369 120.774 6.595 RESID 30 (N): HA 4.972 4.972 4.589 0.383 RESID 30 (N): CA 52.906 52.906 52.689 0.217 RESID 30 (N): CB 40.703 40.703 39.058 1.645 RESID 30 (N): H 9.634 9.634 8.230 1.404 RESID 31 (I): N 125.769 125.769 126.861 -1.092 RESID 31 (I): HA 3.123 3.123 3.364 -0.241 RESID 31 (I): CA 65.078 65.078 64.939 0.139 RESID 31 (I): CB 37.818 37.818 37.536 0.282 RESID 31 (I): H 8.245 8.245 8.576 -0.331 RESID 32 (K): N 117.526 117.526 119.726 -2.200 RESID 32 (K): HA 4.083 4.083 3.734 0.349 RESID 32 (K): CA 59.430 59.430 60.409 -0.979 RESID 32 (K): CB 32.632 32.632 32.187 0.445 RESID 32 (K): H 8.087 8.087 8.295 -0.208 RESID 33 (D): N 117.165 117.165 116.604 0.561 RESID 33 (D): HA 4.485 4.485 4.538 -0.053 RESID 33 (D): CA 56.442 56.442 56.219 0.223 RESID 33 (D): CB 41.081 41.081 40.620 0.461 RESID 33 (D): H 8.411 8.411 7.609 0.802 RESID 34 (D): N 115.976 115.976 120.273 -4.297 RESID 34 (D): HA 4.779 4.779 4.321 0.458 RESID 34 (D): CA 56.825 56.825 56.861 -0.036 RESID 34 (D): CB 41.631 41.631 40.560 1.071 RESID 34 (D): H 8.419 8.419 8.354 0.065 RESID 35 (L): N 114.532 114.532 117.430 -2.898 RESID 35 (L): HA 4.455 4.455 4.264 0.191 RESID 35 (L): CA 53.991 53.991 55.010 -1.019 RESID 35 (L): CB 40.522 40.522 42.276 -1.754 RESID 35 (L): H 6.650 6.650 7.627 -0.977 RESID 36 (N): N 114.878 114.878 114.475 0.403 RESID 36 (N): HA 4.533 4.533 4.429 0.104 RESID 36 (N): CA 54.018 54.018 53.865 0.153 RESID 36 (N): CB 37.197 37.197 37.470 -0.273 RESID 36 (N): H 7.237 7.237 7.455 -0.218 RESID 37 (A): N 119.952 119.952 120.150 -0.198 RESID 37 (A): HA 4.389 4.389 4.385 0.004 RESID 37 (A): CA 53.633 53.633 53.173 0.460 RESID 37 (A): CB 21.874 21.874 19.834 2.040 RESID 37 (A): H 7.625 7.625 7.093 0.532 RESID 38 (D): N 121.225 121.225 121.881 -0.656 RESID 38 (D): HA 4.784 4.784 4.544 0.240 RESID 38 (D): CA 52.822 52.822 54.646 -1.824 RESID 38 (D): CB 41.926 41.926 41.458 0.468 RESID 38 (D): H 8.186 8.186 8.507 -0.321 RESID 39 (S): N 113.722 113.722 115.109 -1.387 RESID 39 (S): HA 4.138 4.138 4.314 -0.176 RESID 39 (S): CA 63.220 63.220 61.223 1.997 RESID 39 (S): H 8.919 8.919 8.446 0.473 RESID 40 (I): N 123.493 123.493 121.963 1.530 RESID 40 (I): HA 3.904 3.904 3.811 0.093 RESID 40 (I): CA 64.350 64.350 64.071 0.279 RESID 40 (I): CB 37.141 37.141 36.462 0.679 RESID 40 (I): H 7.844 7.844 8.271 -0.427 RESID 41 (S): N 117.881 117.881 114.996 2.885 RESID 41 (S): HA 4.398 4.398 3.958 0.440 RESID 41 (S): CA 62.204 62.204 61.754 0.450 RESID 41 (S): CB 63.445 63.445 62.727 0.718 RESID 41 (S): H 8.381 8.381 8.312 0.069 RESID 42 (V): N 121.117 121.117 121.440 -0.323 RESID 42 (V): HA 3.737 3.737 3.781 -0.044 RESID 42 (V): CA 67.910 67.910 66.290 1.620 RESID 42 (V): CB 31.642 31.642 31.779 -0.137 RESID 42 (V): H 8.336 8.336 7.876 0.460 RESID 43 (M): N 119.377 119.377 117.293 2.084 RESID 43 (M): HA 4.187 4.187 4.161 0.026 RESID 43 (M): CA 58.827 58.827 58.145 0.682 RESID 43 (M): CB 31.892 31.892 32.302 -0.410 RESID 43 (M): H 7.739 7.739 8.104 -0.365 RESID 44 (E): N 118.457 118.457 118.772 -0.315 RESID 44 (E): HA 3.946 3.946 4.068 -0.122 RESID 44 (E): CA 59.754 59.754 58.843 0.911 RESID 44 (E): CB 29.654 29.654 29.725 -0.071 RESID 44 (E): H 8.448 8.448 7.711 0.737 RESID 45 (F): N 121.629 121.629 119.409 2.220 RESID 45 (F): HA 3.920 3.920 4.386 -0.466 RESID 45 (F): CA 61.060 61.060 61.128 -0.068 RESID 45 (F): CB 38.863 38.863 38.542 0.321 RESID 45 (F): H 8.044 8.044 8.062 -0.019 RESID 46 (V): N 120.564 120.564 118.297 2.267 RESID 46 (V): HA 2.997 2.997 3.785 -0.788 RESID 46 (V): CA 67.527 67.527 64.983 2.544 RESID 46 (V): CB 31.529 31.529 31.806 -0.277 RESID 46 (V): H 8.351 8.351 8.477 -0.126 RESID 47 (L): N 118.809 118.809 121.460 -2.651 RESID 47 (L): HA 4.196 4.196 4.075 0.121 RESID 47 (L): CA 58.312 58.312 58.085 0.227 RESID 47 (L): CB 41.665 41.665 42.139 -0.474 RESID 47 (L): H 8.093 8.093 7.701 0.392 RESID 48 (E): N 119.870 119.870 120.090 -0.220 RESID 48 (E): HA 4.231 4.231 3.849 0.382 RESID 48 (E): CA 59.855 59.855 59.504 0.351 RESID 48 (E): CB 28.790 28.790 28.995 -0.205 RESID 48 (E): H 7.700 7.700 8.222 -0.522 RESID 49 (L): N 120.332 120.332 119.505 0.827 RESID 49 (L): HA 3.991 3.991 3.343 0.648 RESID 49 (L): CA 58.728 58.728 57.374 1.354 RESID 49 (L): CB 42.362 42.362 41.701 0.661 RESID 49 (L): H 8.131 8.131 7.721 0.410 RESID 50 (E): N 117.635 117.635 119.860 -2.225 RESID 50 (E): HA 3.965 3.965 4.171 -0.206 RESID 50 (E): CA 59.885 59.885 59.054 0.831 RESID 50 (E): CB 29.781 29.781 29.585 0.196 RESID 50 (E): H 8.326 8.326 7.583 0.743 RESID 51 (D): N 118.717 118.717 119.910 -1.193 RESID 51 (D): HA 4.408 4.408 4.447 -0.039 RESID 51 (D): CA 56.975 56.975 56.302 0.673 RESID 51 (D): CB 41.617 41.617 41.012 0.605 RESID 51 (D): H 7.958 7.958 8.128 -0.170 RESID 52 (E): N 118.793 118.793 118.673 0.120 RESID 52 (E): HA 3.987 3.987 3.987 -0.000 RESID 52 (E): CA 59.346 59.346 58.426 0.920 RESID 52 (E): CB 29.832 29.832 29.363 0.469 RESID 52 (E): H 8.619 8.619 8.082 0.537 RESID 53 (F): N 112.017 112.017 115.570 -3.553 RESID 53 (F): HA 4.620 4.620 4.447 0.173 RESID 53 (F): CA 59.090 59.090 57.614 1.476 RESID 53 (F): CB 39.471 39.471 39.330 0.141 RESID 53 (F): H 8.040 8.040 7.137 0.903 RESID 54 (G): N 111.599 111.599 108.102 3.497 RESID 54 (G): CA 47.380 47.380 45.324 2.056 RESID 54 (G): H 7.902 7.902 7.944 -0.042 RESID 55 (T): N 113.034 113.034 113.961 -0.927 RESID 55 (T): HA 4.631 4.631 4.573 0.058 RESID 55 (T): CA 59.672 59.672 60.617 -0.945 RESID 55 (T): CB 70.866 70.866 72.064 -1.198 RESID 55 (T): H 7.652 7.652 7.791 -0.139 RESID 56 (E): N 124.034 124.034 126.861 -2.827 RESID 56 (E): HA 4.368 4.368 4.759 -0.391 RESID 56 (E): CA 56.035 56.035 56.121 -0.086 RESID 56 (E): CB 31.008 31.008 30.585 0.423 RESID 56 (E): H 8.237 8.237 8.700 -0.463 RESID 57 (I): N 128.249 128.249 129.542 -1.293 RESID 57 (I): HA 4.214 4.214 4.617 -0.403 RESID 57 (I): CA 60.964 60.964 60.919 0.045 RESID 57 (I): CB 38.672 38.672 38.999 -0.327 RESID 57 (I): H 9.623 9.623 9.000 0.623 RESID 58 (S): N 126.591 126.591 123.181 3.410 RESID 58 (S): HA 4.432 4.432 4.353 0.079 RESID 58 (S): CA 58.130 58.130 58.904 -0.774 RESID 58 (S): CB 64.660 64.660 63.801 0.859 RESID 58 (S): H 9.295 9.295 8.837 0.458 RESID 59 (D): N 122.348 122.348 119.806 2.542 RESID 59 (D): HA 4.246 4.246 4.538 -0.292 RESID 59 (D): CA 58.093 58.093 55.919 2.174 RESID 59 (D): CB 39.810 39.810 41.215 -1.405 RESID 59 (D): H 8.899 8.899 8.830 0.069 RESID 60 (E): N 118.382 118.382 118.915 -0.533 RESID 60 (E): HA 4.020 4.020 4.100 -0.080 RESID 60 (E): CA 59.385 59.385 58.962 0.423 RESID 60 (E): CB 29.555 29.555 29.547 0.007 RESID 60 (E): H 8.554 8.554 8.562 -0.008 RESID 61 (D): N 119.970 119.970 120.056 -0.086 RESID 61 (D): HA 4.419 4.419 4.335 0.084 RESID 61 (D): CA 56.888 56.888 56.239 0.649 RESID 61 (D): CB 41.119 41.119 39.678 1.441 RESID 61 (D): H 7.746 7.746 8.568 -0.822 RESID 62 (A): N 122.725 122.725 121.658 1.067 RESID 62 (A): HA 3.653 3.653 3.925 -0.272 RESID 62 (A): CA 55.165 55.165 54.426 0.739 RESID 62 (A): CB 18.429 18.429 18.266 0.163 RESID 62 (A): H 8.465 8.465 7.607 0.858 RESID 63 (E): N 114.767 114.767 115.947 -1.180 RESID 63 (E): HA 3.989 3.989 4.530 -0.541 RESID 63 (E): CA 58.852 58.852 57.545 1.307 RESID 63 (E): CB 29.829 29.829 30.754 -0.925 RESID 63 (E): H 7.447 7.447 7.824 -0.377 RESID 64 (K): N 115.365 115.365 117.058 -1.693 RESID 64 (K): HA 4.303 4.303 4.303 0.000 RESID 64 (K): CA 56.480 56.480 56.027 0.453 RESID 64 (K): CB 32.944 32.944 31.430 1.514 RESID 64 (K): H 7.212 7.212 7.753 -0.541 RESID 65 (I): N 119.443 119.443 111.365 8.078 RESID 65 (I): HA 3.941 3.941 4.571 -0.630 RESID 65 (I): CA 61.376 61.376 60.561 0.815 RESID 65 (I): CB 36.920 36.920 38.668 -1.748 RESID 65 (I): H 7.278 7.278 7.184 0.094 RESID 66 (E): N 121.135 121.135 120.827 0.308 RESID 66 (E): HA 4.362 4.362 4.441 -0.079 RESID 66 (E): CA 57.157 57.157 56.348 0.809 RESID 66 (E): CB 31.560 31.560 29.561 1.999 RESID 66 (E): H 7.991 7.991 8.299 -0.308 RESID 67 (T): N 106.492 106.492 109.105 -2.613 RESID 67 (T): HA 5.437 5.437 4.571 0.866 RESID 67 (T): CA 58.353 58.353 59.180 -0.827 RESID 67 (T): CB 72.869 72.869 72.313 0.556 RESID 67 (T): H 7.221 7.221 7.226 -0.005 RESID 68 (V): N 121.769 121.769 121.739 0.030 RESID 68 (V): HA 3.394 3.394 3.673 -0.279 RESID 68 (V): CA 67.329 67.329 66.693 0.636 RESID 68 (V): CB 31.346 31.346 31.182 0.164 RESID 68 (V): H 8.426 8.426 8.949 -0.523 RESID 69 (G): N 107.148 107.148 105.874 1.274 RESID 69 (G): CA 47.471 47.471 46.380 1.091 RESID 69 (G): H 9.303 9.303 7.737 1.566 RESID 70 (A): N 122.039 122.039 124.171 -2.132 RESID 70 (A): HA 4.298 4.298 4.071 0.227 RESID 70 (A): CA 55.008 55.008 54.412 0.596 RESID 70 (A): CB 19.073 19.073 18.301 0.772 RESID 70 (A): H 7.755 7.755 8.591 -0.836 RESID 71 (A): N 122.840 122.840 122.313 0.527 RESID 71 (A): HA 3.983 3.983 4.299 -0.316 RESID 71 (A): CA 56.013 56.013 54.291 1.722 RESID 71 (A): CB 17.879 17.879 18.897 -1.018 RESID 71 (A): H 7.917 7.917 7.912 0.005 RESID 72 (V): N 117.746 117.746 119.825 -2.079 RESID 72 (V): HA 3.301 3.301 3.604 -0.303 RESID 72 (V): CA 66.486 66.486 65.475 1.010 RESID 72 (V): CB 31.930 31.930 31.209 0.721 RESID 72 (V): H 8.392 8.392 7.508 0.884 RESID 73 (D): N 118.392 118.392 118.976 -0.584 RESID 73 (D): HA 4.314 4.314 4.336 -0.022 RESID 73 (D): CA 57.597 57.597 57.184 0.414 RESID 73 (D): CB 40.059 40.059 41.019 -0.960 RESID 73 (D): H 8.645 8.645 8.452 0.193 RESID 74 (Y): N 121.820 121.820 120.029 1.791 RESID 74 (Y): HA 3.899 3.899 4.307 -0.408 RESID 74 (Y): CA 62.369 62.369 61.253 1.116 RESID 74 (Y): CB 38.290 38.290 39.657 -1.367 RESID 74 (Y): H 8.072 8.072 7.683 0.389 RESID 75 (I): N 120.879 120.879 119.201 1.678 RESID 75 (I): HA 3.418 3.418 3.598 -0.180 RESID 75 (I): CA 63.464 63.464 63.901 -0.437 RESID 75 (I): CB 36.323 36.323 36.487 -0.164 RESID 75 (I): H 8.067 8.067 8.574 -0.507 RESID 76 (V): N 119.356 119.356 119.490 -0.134 RESID 76 (V): HA 3.598 3.598 3.713 -0.115 RESID 76 (V): CA 66.145 66.145 65.653 0.492 RESID 76 (V): CB 31.861 31.861 31.454 0.407 RESID 76 (V): H 8.681 8.681 8.323 0.358 RESID 77 (S): N 113.582 113.582 113.674 -0.092 RESID 77 (S): HA 4.280 4.280 4.120 0.160 RESID 77 (S): CA 60.976 60.976 60.634 0.342 RESID 77 (S): CB 63.696 63.696 63.135 0.561 RESID 77 (S): H 7.846 7.846 7.805 0.041 RESID 78 (N): N 118.061 118.061 118.320 -0.259 RESID 78 (N): HA 4.728 4.728 4.568 0.160 RESID 78 (N): CA 54.727 54.727 53.893 0.834 RESID 78 (N): CB 39.142 39.142 38.848 0.294 RESID 78 (N): H 7.801 7.801 7.890 -0.089 N HA C CA CB H RESID 3 (R): -0.738 -0.274 ----- 1.437 -0.469 0.284 RESID 4 (E): -3.205 -0.034 ----- 0.740 0.165 0.621 RESID 5 (E): 1.346 -0.034 ----- 0.365 1.117 -0.705 RESID 6 (V): 1.376 0.384 ----- 0.829 0.050 0.285 RESID 7 (L): 0.501 0.106 ----- 0.734 -0.755 0.693 RESID 8 (Q): -1.697 0.160 ----- -0.159 0.279 -0.615 RESID 9 (K): -0.998 0.115 ----- 0.425 1.485 -0.351 RESID 10 (V): 1.947 0.080 ----- 0.774 -0.204 0.819 RESID 11 (A): 1.535 -0.039 ----- 0.973 -0.313 1.292 RESID 12 (K): -2.695 -0.195 ----- 0.201 -0.842 -0.575 RESID 13 (I): 1.358 0.218 ----- 0.803 0.874 -0.721 RESID 14 (I): 1.667 0.038 ----- -1.418 -1.922 0.905 RESID 15 (S): 1.327 0.370 ----- 0.442 0.545 -0.011 RESID 16 (N): 0.021 0.168 ----- -0.241 0.911 -0.595 RESID 17 (H): -3.136 0.018 ----- -1.633 1.015 -0.153 RESID 18 (F): 0.308 0.300 ----- -0.874 1.535 0.247 RESID 19 (D): 0.978 -0.015 ----- 0.350 -1.514 -0.038 RESID 20 (I): 1.187 0.207 ----- -0.485 1.256 0.125 RESID 21 (E): 1.530 -0.007 ----- 1.028 -0.185 -0.344 RESID 22 (A): -4.152 -0.248 ----- 1.414 -0.562 -0.043 RESID 23 (D): -3.142 -0.223 ----- 0.177 -0.821 0.197 RESID 24 (Q): -1.803 0.031 ----- -0.865 0.028 0.366 RESID 25 (V): 4.964 -0.205 ----- 1.882 1.324 -0.468 RESID 26 (T): -2.643 0.105 ----- 0.120 1.201 -0.745 RESID 27 (D): -4.098 -0.463 ----- 0.218 1.535 -0.114 RESID 28 (Q): -3.208 -0.246 ----- 1.107 -0.465 0.350 RESID 29 (L): 0.041 -0.628 ----- 3.217 -0.366 -0.381 RESID 30 (N): 6.595 0.383 ----- 0.217 1.645 1.404 RESID 31 (I): -1.092 -0.241 ----- 0.139 0.282 -0.331 RESID 32 (K): -2.200 0.349 ----- -0.979 0.445 -0.208 RESID 33 (D): 0.561 -0.053 ----- 0.223 0.461 0.802 RESID 34 (D): -4.297 0.458 ----- -0.036 1.071 0.065 RESID 35 (L): -2.898 0.191 ----- -1.019 -1.754 -0.977 RESID 36 (N): 0.403 0.104 ----- 0.153 -0.273 -0.218 RESID 37 (A): -0.198 0.004 ----- 0.460 2.040 0.532 RESID 38 (D): -0.656 0.240 ----- -1.824 0.468 -0.321 RESID 39 (S): -1.387 -0.176 ----- 1.997 ----- 0.473 RESID 40 (I): 1.530 0.093 ----- 0.279 0.679 -0.427 RESID 41 (S): 2.885 0.440 ----- 0.450 0.718 0.069 RESID 42 (V): -0.323 -0.044 ----- 1.620 -0.137 0.460 RESID 43 (M): 2.084 0.026 ----- 0.682 -0.410 -0.365 RESID 44 (E): -0.315 -0.122 ----- 0.911 -0.071 0.737 RESID 45 (F): 2.220 -0.466 ----- -0.068 0.321 -0.019 RESID 46 (V): 2.267 -0.788 ----- 2.544 -0.277 -0.126 RESID 47 (L): -2.651 0.121 ----- 0.227 -0.474 0.392 RESID 48 (E): -0.220 0.382 ----- 0.351 -0.205 -0.522 RESID 49 (L): 0.827 0.648 ----- 1.354 0.661 0.410 RESID 50 (E): -2.225 -0.206 ----- 0.831 0.196 0.743 RESID 51 (D): -1.193 -0.039 ----- 0.673 0.605 -0.170 RESID 52 (E): 0.120 -0.000 ----- 0.920 0.469 0.537 RESID 53 (F): -3.553 0.173 ----- 1.476 0.141 0.903 RESID 54 (G): 3.497 ----- ----- 2.056 ----- -0.042 RESID 55 (T): -0.927 0.058 ----- -0.945 -1.198 -0.139 RESID 56 (E): -2.827 -0.391 ----- -0.086 0.423 -0.463 RESID 57 (I): -1.293 -0.403 ----- 0.045 -0.327 0.623 RESID 58 (S): 3.410 0.079 ----- -0.774 0.859 0.458 RESID 59 (D): 2.542 -0.292 ----- 2.174 -1.405 0.069 RESID 60 (E): -0.533 -0.080 ----- 0.423 0.007 -0.008 RESID 61 (D): -0.086 0.084 ----- 0.649 1.441 -0.822 RESID 62 (A): 1.067 -0.272 ----- 0.739 0.163 0.858 RESID 63 (E): -1.180 -0.541 ----- 1.307 -0.925 -0.377 RESID 64 (K): -1.693 0.000 ----- 0.453 1.514 -0.541 RESID 65 (I): 8.078 -0.630 ----- 0.815 -1.748 0.094 RESID 66 (E): 0.308 -0.079 ----- 0.809 1.999 -0.308 RESID 67 (T): -2.613 0.866 ----- -0.827 0.556 -0.005 RESID 68 (V): 0.030 -0.279 ----- 0.636 0.164 -0.523 RESID 69 (G): 1.274 ----- ----- 1.091 ----- 1.566 RESID 70 (A): -2.132 0.227 ----- 0.596 0.772 -0.836 RESID 71 (A): 0.527 -0.316 ----- 1.722 -1.018 0.005 RESID 72 (V): -2.079 -0.303 ----- 1.010 0.721 0.884 RESID 73 (D): -0.584 -0.022 ----- 0.414 -0.960 0.193 RESID 74 (Y): 1.791 -0.408 ----- 1.116 -1.367 0.389 RESID 75 (I): 1.678 -0.180 ----- -0.437 -0.164 -0.507 RESID 76 (V): -0.134 -0.115 ----- 0.492 0.407 0.358 RESID 77 (S): -0.092 0.160 ----- 0.342 0.561 0.041 RESID 78 (N): -0.259 0.160 ----- 0.834 0.294 -0.089 DATA CS_STAT_INFO N RMS: 2.306 ppm Count: 77 Average Difference: 0.100 +/- 2.319 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 79 Average Difference: 0.010 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 77 Average Difference: -0.500 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 74 Average Difference: -0.190 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 77 Average Difference: -0.079 +/- 0.559 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.834 -0.833 RESID 2 (T): HA 4.526 4.526 4.508 0.018 RESID 2 (T): CA 60.675 60.675 60.087 0.587 RESID 2 (T): CB 72.146 72.146 70.393 1.753 RESID 2 (T): H 9.030 9.030 8.018 1.012 RESID 3 (R): N 121.859 121.859 120.704 1.155 RESID 3 (R): HA 3.637 3.637 3.899 -0.262 RESID 3 (R): CA 60.732 60.732 59.182 1.550 RESID 3 (R): CB 29.347 29.347 29.942 -0.595 RESID 3 (R): H 9.059 9.059 8.795 0.264 RESID 4 (E): N 117.138 117.138 120.387 -3.249 RESID 4 (E): HA 3.974 3.974 4.069 -0.095 RESID 4 (E): CA 60.239 60.239 59.071 1.168 RESID 4 (E): CB 29.380 29.380 28.601 0.779 RESID 4 (E): H 8.711 8.711 8.065 0.646 RESID 5 (E): N 120.237 120.237 119.219 1.018 RESID 5 (E): HA 4.056 4.056 4.106 -0.050 RESID 5 (E): CA 59.592 59.592 59.449 0.143 RESID 5 (E): CB 30.197 30.197 29.011 1.186 RESID 5 (E): H 7.701 7.701 8.446 -0.745 RESID 6 (V): N 121.083 121.083 119.508 1.575 RESID 6 (V): HA 3.734 3.734 3.460 0.274 RESID 6 (V): CA 67.696 67.696 65.650 2.046 RESID 6 (V): CB 31.300 31.300 30.712 0.588 RESID 6 (V): H 8.121 8.121 7.923 0.198 RESID 7 (L): N 121.074 121.074 121.054 0.020 RESID 7 (L): HA 3.940 3.940 3.829 0.111 RESID 7 (L): CA 58.970 58.970 58.276 0.694 RESID 7 (L): CB 41.053 41.053 41.770 -0.717 RESID 7 (L): H 8.868 8.868 8.241 0.627 RESID 8 (Q): N 116.719 116.719 118.516 -1.797 RESID 8 (Q): HA 4.045 4.045 3.891 0.154 RESID 8 (Q): CA 59.336 59.336 59.510 -0.174 RESID 8 (Q): CB 28.779 28.779 28.521 0.258 RESID 8 (Q): H 7.951 7.951 8.569 -0.618 RESID 9 (K): N 119.603 119.603 120.620 -1.017 RESID 9 (K): HA 4.178 4.178 4.049 0.129 RESID 9 (K): CA 59.793 59.793 59.461 0.332 RESID 9 (K): CB 33.575 33.575 32.123 1.452 RESID 9 (K): H 7.762 7.762 8.112 -0.350 RESID 10 (V): N 121.142 121.142 119.123 2.019 RESID 10 (V): HA 3.716 3.716 3.634 0.082 RESID 10 (V): CA 67.706 67.706 66.936 0.770 RESID 10 (V): CB 31.544 31.544 31.744 -0.200 RESID 10 (V): H 9.283 9.283 8.441 0.842 RESID 11 (A): N 122.653 122.653 120.991 1.662 RESID 11 (A): HA 3.979 3.979 4.028 -0.049 RESID 11 (A): CA 56.217 56.217 55.278 0.939 RESID 11 (A): CB 17.867 17.867 18.163 -0.296 RESID 11 (A): H 9.354 9.354 8.069 1.285 RESID 12 (K): N 117.599 117.599 119.907 -2.308 RESID 12 (K): HA 4.037 4.037 4.128 -0.091 RESID 12 (K): CA 59.282 59.282 59.170 0.112 RESID 12 (K): CB 32.022 32.022 32.806 -0.784 RESID 12 (K): H 7.459 7.459 7.997 -0.538 RESID 13 (I): N 121.205 121.205 119.671 1.534 RESID 13 (I): HA 3.929 3.929 3.716 0.213 RESID 13 (I): CA 66.132 66.132 65.543 0.589 RESID 13 (I): CB 38.785 38.785 37.956 0.829 RESID 13 (I): H 7.908 7.908 8.597 -0.689 RESID 14 (I): N 121.498 121.498 119.437 2.061 RESID 14 (I): HA 3.885 3.885 3.776 0.109 RESID 14 (I): CA 64.169 64.169 65.779 -1.610 RESID 14 (I): CB 36.055 36.055 37.916 -1.861 RESID 14 (I): H 9.178 9.178 8.303 0.875 RESID 15 (S): N 115.799 115.799 114.730 1.069 RESID 15 (S): HA 4.658 4.658 4.321 0.337 RESID 15 (S): CA 61.294 61.294 61.224 0.070 RESID 15 (S): CB 63.906 63.906 62.825 1.081 RESID 15 (S): H 8.297 8.297 8.143 0.154 RESID 16 (N): N 118.370 118.370 117.951 0.419 RESID 16 (N): HA 4.805 4.805 4.730 0.075 RESID 16 (N): CA 54.562 54.562 55.135 -0.573 RESID 16 (N): CB 39.930 39.930 39.431 0.499 RESID 16 (N): H 7.401 7.401 7.982 -0.581 RESID 17 (H): N 115.522 115.522 118.636 -3.114 RESID 17 (H): HA 4.354 4.354 4.342 0.012 RESID 17 (H): CA 57.164 57.164 58.887 -1.723 RESID 17 (H): CB 31.465 31.465 30.529 0.936 RESID 17 (H): H 7.849 7.849 8.020 -0.171 RESID 18 (F): N 117.284 117.284 117.051 0.233 RESID 18 (F): HA 4.960 4.960 4.677 0.283 RESID 18 (F): CA 56.635 56.635 57.440 -0.805 RESID 18 (F): CB 41.815 41.815 40.484 1.331 RESID 18 (F): H 8.434 8.434 8.115 0.319 RESID 19 (D): N 120.589 120.589 119.301 1.288 RESID 19 (D): HA 4.732 4.732 4.723 0.009 RESID 19 (D): CA 54.196 54.196 54.064 0.132 RESID 19 (D): CB 38.993 38.993 40.417 -1.424 RESID 19 (D): H 8.615 8.615 8.655 -0.040 RESID 20 (I): N 121.099 121.099 120.457 0.642 RESID 20 (I): HA 4.411 4.411 4.195 0.216 RESID 20 (I): CA 60.044 60.044 60.630 -0.586 RESID 20 (I): CB 40.521 40.521 39.395 1.126 RESID 20 (I): H 7.937 7.937 7.813 0.124 RESID 21 (E): N 125.091 125.091 123.862 1.229 RESID 21 (E): HA 4.388 4.388 4.376 0.012 RESID 21 (E): CA 56.847 56.847 56.080 0.767 RESID 21 (E): CB 30.645 30.645 30.537 0.108 RESID 21 (E): H 8.191 8.191 8.429 -0.238 RESID 22 (A): N 125.431 125.431 130.092 -4.661 RESID 22 (A): HA 3.891 3.891 4.160 -0.269 RESID 22 (A): CA 56.073 56.073 54.787 1.286 RESID 22 (A): CB 18.004 18.004 18.966 -0.962 RESID 22 (A): H 9.011 9.011 8.348 0.663 RESID 23 (D): N 113.394 113.394 116.468 -3.074 RESID 23 (D): HA 4.388 4.388 4.567 -0.179 RESID 23 (D): CA 55.718 55.718 55.368 0.350 RESID 23 (D): CB 40.072 40.072 41.049 -0.977 RESID 23 (D): H 8.452 8.452 8.319 0.133 RESID 24 (Q): N 116.571 116.571 117.834 -1.263 RESID 24 (Q): HA 4.319 4.319 4.262 0.057 RESID 24 (Q): CA 55.293 55.293 56.205 -0.912 RESID 24 (Q): CB 29.495 29.495 29.579 -0.084 RESID 24 (Q): H 7.805 7.805 7.444 0.361 RESID 25 (V): N 121.068 121.068 115.963 5.105 RESID 25 (V): HA 3.603 3.603 3.816 -0.213 RESID 25 (V): CA 64.923 64.923 62.973 1.950 RESID 25 (V): CB 31.708 31.708 30.334 1.374 RESID 25 (V): H 7.416 7.416 7.803 -0.387 RESID 26 (T): N 116.219 116.219 119.668 -3.449 RESID 26 (T): HA 4.740 4.740 4.588 0.152 RESID 26 (T): CA 58.834 58.834 58.766 0.068 RESID 26 (T): CB 72.672 72.672 71.616 1.056 RESID 26 (T): H 6.819 6.819 7.605 -0.786 RESID 27 (D): N 117.482 117.482 121.918 -4.436 RESID 27 (D): HA 4.018 4.018 4.536 -0.518 RESID 27 (D): CA 56.643 56.643 56.539 0.104 RESID 27 (D): CB 41.696 41.696 40.394 1.302 RESID 27 (D): H 8.717 8.717 8.800 -0.083 RESID 28 (Q): N 114.554 114.554 116.952 -2.398 RESID 28 (Q): HA 4.164 4.164 4.386 -0.222 RESID 28 (Q): CA 56.556 56.556 55.647 0.909 RESID 28 (Q): CB 28.919 28.919 29.308 -0.389 RESID 28 (Q): H 7.781 7.781 7.432 0.349 RESID 29 (L): N 121.505 121.505 121.502 0.003 RESID 29 (L): HA 3.992 3.992 4.618 -0.626 RESID 29 (L): CA 56.911 56.911 53.660 3.251 RESID 29 (L): CB 42.095 42.095 42.498 -0.403 RESID 29 (L): H 7.133 7.133 7.514 -0.381 RESID 30 (N): N 127.369 127.369 120.783 6.586 RESID 30 (N): HA 4.972 4.972 4.584 0.388 RESID 30 (N): CA 52.906 52.906 52.716 0.190 RESID 30 (N): CB 40.703 40.703 39.047 1.656 RESID 30 (N): H 9.634 9.634 8.228 1.406 RESID 31 (I): N 125.769 125.769 126.845 -1.076 RESID 31 (I): HA 3.123 3.123 3.365 -0.242 RESID 31 (I): CA 65.078 65.078 64.913 0.165 RESID 31 (I): CB 37.818 37.818 37.543 0.275 RESID 31 (I): H 8.245 8.245 8.575 -0.330 RESID 32 (K): N 117.526 117.526 119.744 -2.218 RESID 32 (K): HA 4.083 4.083 3.719 0.364 RESID 32 (K): CA 59.430 59.430 60.448 -1.018 RESID 32 (K): CB 32.632 32.632 32.153 0.479 RESID 32 (K): H 8.087 8.087 8.315 -0.228 RESID 33 (D): N 117.165 117.165 116.314 0.851 RESID 33 (D): HA 4.485 4.485 4.475 0.010 RESID 33 (D): CA 56.442 56.442 56.595 -0.153 RESID 33 (D): CB 41.081 41.081 40.815 0.266 RESID 33 (D): H 8.411 8.411 7.619 0.792 RESID 34 (D): N 115.976 115.976 120.269 -4.293 RESID 34 (D): HA 4.779 4.779 4.319 0.460 RESID 34 (D): CA 56.825 56.825 56.406 0.419 RESID 34 (D): CB 41.631 41.631 40.682 0.949 RESID 34 (D): H 8.419 8.419 8.318 0.101 RESID 35 (L): N 114.532 114.532 117.510 -2.978 RESID 35 (L): HA 4.455 4.455 4.258 0.197 RESID 35 (L): CA 53.991 53.991 54.985 -0.994 RESID 35 (L): CB 40.522 40.522 42.203 -1.681 RESID 35 (L): H 6.650 6.650 7.622 -0.972 RESID 36 (N): N 114.878 114.878 114.659 0.219 RESID 36 (N): HA 4.533 4.533 4.427 0.106 RESID 36 (N): CA 54.018 54.018 53.872 0.146 RESID 36 (N): CB 37.197 37.197 37.328 -0.131 RESID 36 (N): H 7.237 7.237 7.444 -0.207 RESID 37 (A): N 119.952 119.952 120.232 -0.280 RESID 37 (A): HA 4.389 4.389 4.305 0.084 RESID 37 (A): CA 53.633 53.633 53.413 0.220 RESID 37 (A): CB 21.874 21.874 19.579 2.295 RESID 37 (A): H 7.625 7.625 7.203 0.422 RESID 38 (D): N 121.225 121.225 122.298 -1.073 RESID 38 (D): HA 4.784 4.784 4.589 0.195 RESID 38 (D): CA 52.822 52.822 54.900 -2.078 RESID 38 (D): CB 41.926 41.926 41.829 0.097 RESID 38 (D): H 8.186 8.186 8.774 -0.588 RESID 39 (S): N 113.722 113.722 114.676 -0.954 RESID 39 (S): HA 4.138 4.138 4.382 -0.244 RESID 39 (S): CA 63.220 63.220 60.917 2.303 RESID 39 (S): H 8.919 8.919 8.448 0.471 RESID 40 (I): N 123.493 123.493 122.683 0.810 RESID 40 (I): HA 3.904 3.904 3.868 0.036 RESID 40 (I): CA 64.350 64.350 64.076 0.274 RESID 40 (I): CB 37.141 37.141 36.416 0.725 RESID 40 (I): H 7.844 7.844 8.245 -0.401 RESID 41 (S): N 117.881 117.881 115.674 2.207 RESID 41 (S): HA 4.398 4.398 3.928 0.470 RESID 41 (S): CA 62.204 62.204 61.327 0.877 RESID 41 (S): CB 63.445 63.445 62.463 0.982 RESID 41 (S): H 8.381 8.381 8.406 -0.025 RESID 42 (V): N 121.117 121.117 122.021 -0.904 RESID 42 (V): HA 3.737 3.737 3.963 -0.226 RESID 42 (V): CA 67.910 67.910 65.855 2.055 RESID 42 (V): CB 31.642 31.642 31.222 0.420 RESID 42 (V): H 8.336 8.336 8.016 0.320 RESID 43 (M): N 119.377 119.377 117.190 2.187 RESID 43 (M): HA 4.187 4.187 4.162 0.025 RESID 43 (M): CA 58.827 58.827 58.032 0.795 RESID 43 (M): CB 31.892 31.892 32.191 -0.298 RESID 43 (M): H 7.739 7.739 7.937 -0.198 RESID 44 (E): N 118.457 118.457 118.381 0.076 RESID 44 (E): HA 3.946 3.946 4.091 -0.145 RESID 44 (E): CA 59.754 59.754 59.176 0.578 RESID 44 (E): CB 29.654 29.654 29.844 -0.190 RESID 44 (E): H 8.448 8.448 7.700 0.748 RESID 45 (F): N 121.629 121.629 119.251 2.378 RESID 45 (F): HA 3.920 3.920 4.412 -0.492 RESID 45 (F): CA 61.060 61.060 61.222 -0.162 RESID 45 (F): CB 38.863 38.863 38.344 0.518 RESID 45 (F): H 8.044 8.044 8.142 -0.098 RESID 46 (V): N 120.564 120.564 118.387 2.177 RESID 46 (V): HA 2.997 2.997 3.827 -0.830 RESID 46 (V): CA 67.527 67.527 65.390 2.137 RESID 46 (V): CB 31.529 31.529 31.965 -0.436 RESID 46 (V): H 8.351 8.351 8.378 -0.027 RESID 47 (L): N 118.809 118.809 121.211 -2.402 RESID 47 (L): HA 4.196 4.196 4.063 0.133 RESID 47 (L): CA 58.312 58.312 58.122 0.190 RESID 47 (L): CB 41.665 41.665 41.966 -0.301 RESID 47 (L): H 8.093 8.093 7.571 0.522 RESID 48 (E): N 119.870 119.870 119.710 0.160 RESID 48 (E): HA 4.231 4.231 3.838 0.393 RESID 48 (E): CA 59.855 59.855 59.476 0.379 RESID 48 (E): CB 28.790 28.790 29.017 -0.227 RESID 48 (E): H 7.700 7.700 8.123 -0.423 RESID 49 (L): N 120.332 120.332 119.657 0.675 RESID 49 (L): HA 3.991 3.991 3.269 0.722 RESID 49 (L): CA 58.728 58.728 57.500 1.228 RESID 49 (L): CB 42.362 42.362 41.650 0.712 RESID 49 (L): H 8.131 8.131 7.774 0.357 RESID 50 (E): N 117.635 117.635 119.487 -1.852 RESID 50 (E): HA 3.965 3.965 4.150 -0.185 RESID 50 (E): CA 59.885 59.885 59.046 0.839 RESID 50 (E): CB 29.781 29.781 29.536 0.245 RESID 50 (E): H 8.326 8.326 7.576 0.750 RESID 51 (D): N 118.717 118.717 120.284 -1.567 RESID 51 (D): HA 4.408 4.408 4.469 -0.061 RESID 51 (D): CA 56.975 56.975 56.537 0.438 RESID 51 (D): CB 41.617 41.617 40.919 0.698 RESID 51 (D): H 7.958 7.958 8.089 -0.131 RESID 52 (E): N 118.793 118.793 119.012 -0.219 RESID 52 (E): HA 3.987 3.987 3.991 -0.004 RESID 52 (E): CA 59.346 59.346 58.784 0.562 RESID 52 (E): CB 29.832 29.832 29.675 0.157 RESID 52 (E): H 8.619 8.619 8.247 0.372 RESID 53 (F): N 112.017 112.017 115.667 -3.650 RESID 53 (F): HA 4.620 4.620 4.395 0.225 RESID 53 (F): CA 59.090 59.090 57.545 1.545 RESID 53 (F): CB 39.471 39.471 39.285 0.186 RESID 53 (F): H 8.040 8.040 7.262 0.778 RESID 54 (G): N 111.599 111.599 108.031 3.568 RESID 54 (G): CA 47.380 47.380 45.373 2.007 RESID 54 (G): H 7.902 7.902 7.958 -0.056 RESID 55 (T): N 113.034 113.034 114.109 -1.075 RESID 55 (T): HA 4.631 4.631 4.566 0.065 RESID 55 (T): CA 59.672 59.672 60.655 -0.983 RESID 55 (T): CB 70.866 70.866 72.033 -1.167 RESID 55 (T): H 7.652 7.652 7.809 -0.157 RESID 56 (E): N 124.034 124.034 127.001 -2.967 RESID 56 (E): HA 4.368 4.368 4.629 -0.261 RESID 56 (E): CA 56.035 56.035 55.770 0.265 RESID 56 (E): CB 31.008 31.008 30.451 0.557 RESID 56 (E): H 8.237 8.237 8.714 -0.477 RESID 57 (I): N 128.249 128.249 129.014 -0.765 RESID 57 (I): HA 4.214 4.214 4.521 -0.307 RESID 57 (I): CA 60.964 60.964 61.133 -0.169 RESID 57 (I): CB 38.672 38.672 39.096 -0.424 RESID 57 (I): H 9.623 9.623 8.297 1.326 RESID 58 (S): N 126.591 126.591 122.879 3.712 RESID 58 (S): HA 4.432 4.432 4.389 0.043 RESID 58 (S): CA 58.130 58.130 59.323 -1.193 RESID 58 (S): CB 64.660 64.660 64.164 0.496 RESID 58 (S): H 9.295 9.295 9.042 0.253 RESID 59 (D): N 122.348 122.348 121.316 1.032 RESID 59 (D): HA 4.246 4.246 4.529 -0.283 RESID 59 (D): CA 58.093 58.093 57.131 0.962 RESID 59 (D): CB 39.810 39.810 41.215 -1.405 RESID 59 (D): H 8.899 8.899 8.767 0.132 RESID 60 (E): N 118.382 118.382 118.116 0.266 RESID 60 (E): HA 4.020 4.020 4.039 -0.019 RESID 60 (E): CA 59.385 59.385 58.983 0.402 RESID 60 (E): CB 29.555 29.555 29.192 0.364 RESID 60 (E): H 8.554 8.554 8.614 -0.060 RESID 61 (D): N 119.970 119.970 121.873 -1.903 RESID 61 (D): HA 4.419 4.419 4.320 0.099 RESID 61 (D): CA 56.888 56.888 56.643 0.245 RESID 61 (D): CB 41.119 41.119 39.745 1.374 RESID 61 (D): H 7.746 7.746 8.542 -0.796 RESID 62 (A): N 122.725 122.725 121.402 1.323 RESID 62 (A): HA 3.653 3.653 3.938 -0.285 RESID 62 (A): CA 55.165 55.165 54.395 0.770 RESID 62 (A): CB 18.429 18.429 18.201 0.228 RESID 62 (A): H 8.465 8.465 7.518 0.947 RESID 63 (E): N 114.767 114.767 115.704 -0.937 RESID 63 (E): HA 3.989 3.989 4.536 -0.547 RESID 63 (E): CA 58.852 58.852 57.863 0.989 RESID 63 (E): CB 29.829 29.829 30.819 -0.990 RESID 63 (E): H 7.447 7.447 7.779 -0.332 RESID 64 (K): N 115.365 115.365 117.452 -2.087 RESID 64 (K): HA 4.303 4.303 4.324 -0.021 RESID 64 (K): CA 56.480 56.480 56.189 0.291 RESID 64 (K): CB 32.944 32.944 31.371 1.573 RESID 64 (K): H 7.212 7.212 7.781 -0.569 RESID 65 (I): N 119.443 119.443 111.475 7.968 RESID 65 (I): HA 3.941 3.941 4.545 -0.604 RESID 65 (I): CA 61.376 61.376 60.642 0.734 RESID 65 (I): CB 36.920 36.920 38.594 -1.674 RESID 65 (I): H 7.278 7.278 7.184 0.094 RESID 66 (E): N 121.135 121.135 121.083 0.052 RESID 66 (E): HA 4.362 4.362 4.447 -0.085 RESID 66 (E): CA 57.157 57.157 56.447 0.710 RESID 66 (E): CB 31.560 31.560 29.813 1.747 RESID 66 (E): H 7.991 7.991 8.347 -0.356 RESID 67 (T): N 106.492 106.492 108.940 -2.448 RESID 67 (T): HA 5.437 5.437 4.465 0.972 RESID 67 (T): CA 58.353 58.353 59.472 -1.119 RESID 67 (T): CB 72.869 72.869 71.929 0.940 RESID 67 (T): H 7.221 7.221 7.316 -0.095 RESID 68 (V): N 121.769 121.769 121.220 0.549 RESID 68 (V): HA 3.394 3.394 3.668 -0.274 RESID 68 (V): CA 67.329 67.329 66.649 0.680 RESID 68 (V): CB 31.346 31.346 30.934 0.412 RESID 68 (V): H 8.426 8.426 8.956 -0.530 RESID 69 (G): N 107.148 107.148 106.490 0.658 RESID 69 (G): CA 47.471 47.471 46.293 1.178 RESID 69 (G): H 9.303 9.303 7.736 1.567 RESID 70 (A): N 122.039 122.039 124.150 -2.111 RESID 70 (A): HA 4.298 4.298 4.083 0.215 RESID 70 (A): CA 55.008 55.008 54.403 0.605 RESID 70 (A): CB 19.073 19.073 18.289 0.784 RESID 70 (A): H 7.755 7.755 8.572 -0.817 RESID 71 (A): N 122.840 122.840 121.968 0.872 RESID 71 (A): HA 3.983 3.983 4.294 -0.311 RESID 71 (A): CA 56.013 56.013 54.270 1.743 RESID 71 (A): CB 17.879 17.879 18.980 -1.101 RESID 71 (A): H 7.917 7.917 7.899 0.018 RESID 72 (V): N 117.746 117.746 119.914 -2.168 RESID 72 (V): HA 3.301 3.301 3.622 -0.321 RESID 72 (V): CA 66.486 66.486 65.531 0.955 RESID 72 (V): CB 31.930 31.930 31.189 0.741 RESID 72 (V): H 8.392 8.392 7.496 0.896 RESID 73 (D): N 118.392 118.392 118.725 -0.333 RESID 73 (D): HA 4.314 4.314 4.369 -0.055 RESID 73 (D): CA 57.597 57.597 56.921 0.676 RESID 73 (D): CB 40.059 40.059 40.822 -0.763 RESID 73 (D): H 8.645 8.645 8.492 0.153 RESID 74 (Y): N 121.820 121.820 120.355 1.465 RESID 74 (Y): HA 3.899 3.899 4.290 -0.391 RESID 74 (Y): CA 62.369 62.369 61.249 1.120 RESID 74 (Y): CB 38.290 38.290 39.694 -1.403 RESID 74 (Y): H 8.072 8.072 7.680 0.392 RESID 75 (I): N 120.879 120.879 119.191 1.688 RESID 75 (I): HA 3.418 3.418 3.610 -0.192 RESID 75 (I): CA 63.464 63.464 63.965 -0.501 RESID 75 (I): CB 36.323 36.323 36.531 -0.208 RESID 75 (I): H 8.067 8.067 8.646 -0.579 RESID 76 (V): N 119.356 119.356 119.986 -0.630 RESID 76 (V): HA 3.598 3.598 3.712 -0.114 RESID 76 (V): CA 66.145 66.145 65.648 0.497 RESID 76 (V): CB 31.861 31.861 31.323 0.538 RESID 76 (V): H 8.681 8.681 8.394 0.287 RESID 77 (S): N 113.582 113.582 114.888 -1.306 RESID 77 (S): HA 4.280 4.280 4.122 0.158 RESID 77 (S): CA 60.976 60.976 60.896 0.080 RESID 77 (S): CB 63.696 63.696 63.099 0.598 RESID 77 (S): H 7.846 7.846 7.792 0.054 RESID 78 (N): N 118.061 118.061 118.701 -0.640 RESID 78 (N): HA 4.728 4.728 4.591 0.137 RESID 78 (N): CA 54.727 54.727 53.986 0.741 RESID 78 (N): CB 39.142 39.142 39.070 0.072 RESID 78 (N): H 7.801 7.801 7.826 -0.025 N HA C CA CB H RESID 3 (R): 1.155 -0.262 ----- 1.550 -0.595 0.264 RESID 4 (E): -3.249 -0.095 ----- 1.168 0.779 0.646 RESID 5 (E): 1.018 -0.050 ----- 0.143 1.186 -0.745 RESID 6 (V): 1.575 0.274 ----- 2.046 0.588 0.198 RESID 7 (L): 0.020 0.111 ----- 0.694 -0.717 0.627 RESID 8 (Q): -1.797 0.154 ----- -0.174 0.258 -0.618 RESID 9 (K): -1.017 0.129 ----- 0.332 1.452 -0.350 RESID 10 (V): 2.019 0.082 ----- 0.770 -0.200 0.842 RESID 11 (A): 1.662 -0.049 ----- 0.939 -0.296 1.285 RESID 12 (K): -2.308 -0.091 ----- 0.112 -0.784 -0.538 RESID 13 (I): 1.534 0.213 ----- 0.589 0.829 -0.689 RESID 14 (I): 2.061 0.109 ----- -1.610 -1.861 0.875 RESID 15 (S): 1.069 0.337 ----- 0.070 1.081 0.154 RESID 16 (N): 0.419 0.075 ----- -0.573 0.499 -0.581 RESID 17 (H): -3.114 0.012 ----- -1.723 0.936 -0.171 RESID 18 (F): 0.233 0.283 ----- -0.805 1.331 0.319 RESID 19 (D): 1.288 0.009 ----- 0.132 -1.424 -0.040 RESID 20 (I): 0.642 0.216 ----- -0.586 1.126 0.124 RESID 21 (E): 1.229 0.012 ----- 0.767 0.108 -0.238 RESID 22 (A): -4.661 -0.269 ----- 1.286 -0.962 0.663 RESID 23 (D): -3.074 -0.179 ----- 0.350 -0.977 0.133 RESID 24 (Q): -1.263 0.057 ----- -0.912 -0.084 0.361 RESID 25 (V): 5.105 -0.213 ----- 1.950 1.374 -0.387 RESID 26 (T): -3.449 0.152 ----- 0.068 1.056 -0.786 RESID 27 (D): -4.436 -0.518 ----- 0.104 1.302 -0.083 RESID 28 (Q): -2.398 -0.222 ----- 0.909 -0.389 0.349 RESID 29 (L): 0.003 -0.626 ----- 3.251 -0.403 -0.381 RESID 30 (N): 6.586 0.388 ----- 0.190 1.656 1.406 RESID 31 (I): -1.076 -0.242 ----- 0.165 0.275 -0.330 RESID 32 (K): -2.218 0.364 ----- -1.018 0.479 -0.228 RESID 33 (D): 0.851 0.010 ----- -0.153 0.266 0.792 RESID 34 (D): -4.293 0.460 ----- 0.419 0.949 0.101 RESID 35 (L): -2.978 0.197 ----- -0.994 -1.681 -0.972 RESID 36 (N): 0.219 0.106 ----- 0.146 -0.131 -0.207 RESID 37 (A): -0.280 0.084 ----- 0.220 2.295 0.422 RESID 38 (D): -1.073 0.195 ----- -2.078 0.097 -0.588 RESID 39 (S): -0.954 -0.244 ----- 2.303 ----- 0.471 RESID 40 (I): 0.810 0.036 ----- 0.274 0.725 -0.401 RESID 41 (S): 2.207 0.470 ----- 0.877 0.982 -0.025 RESID 42 (V): -0.904 -0.226 ----- 2.055 0.420 0.320 RESID 43 (M): 2.187 0.025 ----- 0.795 -0.298 -0.198 RESID 44 (E): 0.076 -0.145 ----- 0.578 -0.190 0.748 RESID 45 (F): 2.378 -0.492 ----- -0.162 0.518 -0.098 RESID 46 (V): 2.177 -0.830 ----- 2.137 -0.436 -0.027 RESID 47 (L): -2.402 0.133 ----- 0.190 -0.301 0.522 RESID 48 (E): 0.160 0.393 ----- 0.379 -0.227 -0.423 RESID 49 (L): 0.675 0.722 ----- 1.228 0.712 0.357 RESID 50 (E): -1.852 -0.185 ----- 0.839 0.245 0.750 RESID 51 (D): -1.567 -0.061 ----- 0.438 0.698 -0.131 RESID 52 (E): -0.219 -0.004 ----- 0.562 0.157 0.372 RESID 53 (F): -3.650 0.225 ----- 1.545 0.186 0.778 RESID 54 (G): 3.568 ----- ----- 2.007 ----- -0.056 RESID 55 (T): -1.075 0.065 ----- -0.983 -1.167 -0.157 RESID 56 (E): -2.967 -0.261 ----- 0.265 0.557 -0.477 RESID 57 (I): -0.765 -0.307 ----- -0.169 -0.424 1.326 RESID 58 (S): 3.712 0.043 ----- -1.193 0.496 0.253 RESID 59 (D): 1.032 -0.283 ----- 0.962 -1.405 0.132 RESID 60 (E): 0.266 -0.019 ----- 0.402 0.364 -0.060 RESID 61 (D): -1.903 0.099 ----- 0.245 1.374 -0.796 RESID 62 (A): 1.323 -0.285 ----- 0.770 0.228 0.947 RESID 63 (E): -0.937 -0.547 ----- 0.989 -0.990 -0.332 RESID 64 (K): -2.087 -0.021 ----- 0.291 1.573 -0.569 RESID 65 (I): 7.968 -0.604 ----- 0.734 -1.674 0.094 RESID 66 (E): 0.052 -0.085 ----- 0.710 1.747 -0.356 RESID 67 (T): -2.448 0.972 ----- -1.119 0.940 -0.095 RESID 68 (V): 0.549 -0.274 ----- 0.680 0.412 -0.530 RESID 69 (G): 0.658 ----- ----- 1.178 ----- 1.567 RESID 70 (A): -2.111 0.215 ----- 0.605 0.784 -0.817 RESID 71 (A): 0.872 -0.311 ----- 1.743 -1.101 0.018 RESID 72 (V): -2.168 -0.321 ----- 0.955 0.741 0.896 RESID 73 (D): -0.333 -0.055 ----- 0.676 -0.763 0.153 RESID 74 (Y): 1.465 -0.391 ----- 1.120 -1.403 0.392 RESID 75 (I): 1.688 -0.192 ----- -0.501 -0.208 -0.579 RESID 76 (V): -0.630 -0.114 ----- 0.497 0.538 0.287 RESID 77 (S): -1.306 0.158 ----- 0.080 0.598 0.054 RESID 78 (N): -0.640 0.137 ----- 0.741 0.072 -0.025 DATA CS_STAT_INFO N RMS: 2.316 ppm Count: 77 Average Difference: 0.155 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 79 Average Difference: 0.009 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 77 Average Difference: -0.442 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 74 Average Difference: -0.211 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 77 Average Difference: -0.090 +/- 0.571 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.348 -0.347 RESID 2 (T): HA 4.526 4.526 4.524 0.002 RESID 2 (T): CA 60.675 60.675 60.124 0.551 RESID 2 (T): CB 72.146 72.146 70.543 1.603 RESID 2 (T): H 9.030 9.030 7.960 1.070 RESID 3 (R): N 121.859 121.859 121.437 0.422 RESID 3 (R): HA 3.637 3.637 3.895 -0.258 RESID 3 (R): CA 60.732 60.732 59.235 1.497 RESID 3 (R): CB 29.347 29.347 29.961 -0.614 RESID 3 (R): H 9.059 9.059 8.774 0.285 RESID 4 (E): N 117.138 117.138 120.024 -2.886 RESID 4 (E): HA 3.974 3.974 4.009 -0.035 RESID 4 (E): CA 60.239 60.239 59.748 0.491 RESID 4 (E): CB 29.380 29.380 29.240 0.140 RESID 4 (E): H 8.711 8.711 8.113 0.598 RESID 5 (E): N 120.237 120.237 118.916 1.321 RESID 5 (E): HA 4.056 4.056 4.077 -0.021 RESID 5 (E): CA 59.592 59.592 59.658 -0.066 RESID 5 (E): CB 30.197 30.197 29.250 0.947 RESID 5 (E): H 7.701 7.701 8.508 -0.807 RESID 6 (V): N 121.083 121.083 119.660 1.423 RESID 6 (V): HA 3.734 3.734 3.575 0.159 RESID 6 (V): CA 67.696 67.696 65.511 2.185 RESID 6 (V): CB 31.300 31.300 30.480 0.820 RESID 6 (V): H 8.121 8.121 7.970 0.151 RESID 7 (L): N 121.074 121.074 121.022 0.052 RESID 7 (L): HA 3.940 3.940 3.917 0.023 RESID 7 (L): CA 58.970 58.970 58.217 0.753 RESID 7 (L): CB 41.053 41.053 41.496 -0.443 RESID 7 (L): H 8.868 8.868 8.221 0.647 RESID 8 (Q): N 116.719 116.719 118.984 -2.265 RESID 8 (Q): HA 4.045 4.045 3.831 0.214 RESID 8 (Q): CA 59.336 59.336 59.495 -0.159 RESID 8 (Q): CB 28.779 28.779 28.595 0.184 RESID 8 (Q): H 7.951 7.951 8.678 -0.727 RESID 9 (K): N 119.603 119.603 120.472 -0.869 RESID 9 (K): HA 4.178 4.178 4.025 0.153 RESID 9 (K): CA 59.793 59.793 59.518 0.275 RESID 9 (K): CB 33.575 33.575 32.032 1.543 RESID 9 (K): H 7.762 7.762 8.081 -0.319 RESID 10 (V): N 121.142 121.142 118.951 2.191 RESID 10 (V): HA 3.716 3.716 3.724 -0.008 RESID 10 (V): CA 67.706 67.706 66.929 0.777 RESID 10 (V): CB 31.544 31.544 31.131 0.412 RESID 10 (V): H 9.283 9.283 8.288 0.995 RESID 11 (A): N 122.653 122.653 121.357 1.296 RESID 11 (A): HA 3.979 3.979 4.023 -0.044 RESID 11 (A): CA 56.217 56.217 55.252 0.965 RESID 11 (A): CB 17.867 17.867 18.310 -0.443 RESID 11 (A): H 9.354 9.354 8.090 1.264 RESID 12 (K): N 117.599 117.599 119.945 -2.346 RESID 12 (K): HA 4.037 4.037 4.122 -0.085 RESID 12 (K): CA 59.282 59.282 59.358 -0.075 RESID 12 (K): CB 32.022 32.022 32.762 -0.740 RESID 12 (K): H 7.459 7.459 8.024 -0.565 RESID 13 (I): N 121.205 121.205 119.708 1.497 RESID 13 (I): HA 3.929 3.929 3.754 0.175 RESID 13 (I): CA 66.132 66.132 65.690 0.442 RESID 13 (I): CB 38.785 38.785 37.908 0.877 RESID 13 (I): H 7.908 7.908 8.623 -0.715 RESID 14 (I): N 121.498 121.498 119.792 1.706 RESID 14 (I): HA 3.885 3.885 3.838 0.047 RESID 14 (I): CA 64.169 64.169 65.867 -1.698 RESID 14 (I): CB 36.055 36.055 37.899 -1.844 RESID 14 (I): H 9.178 9.178 8.386 0.792 RESID 15 (S): N 115.799 115.799 114.931 0.868 RESID 15 (S): HA 4.658 4.658 4.354 0.304 RESID 15 (S): CA 61.294 61.294 61.391 -0.097 RESID 15 (S): CB 63.906 63.906 62.952 0.954 RESID 15 (S): H 8.297 8.297 8.216 0.081 RESID 16 (N): N 118.370 118.370 117.953 0.417 RESID 16 (N): HA 4.805 4.805 4.715 0.090 RESID 16 (N): CA 54.562 54.562 55.411 -0.849 RESID 16 (N): CB 39.930 39.930 39.191 0.739 RESID 16 (N): H 7.401 7.401 8.068 -0.667 RESID 17 (H): N 115.522 115.522 118.380 -2.858 RESID 17 (H): HA 4.354 4.354 4.345 0.009 RESID 17 (H): CA 57.164 57.164 58.664 -1.500 RESID 17 (H): CB 31.465 31.465 30.524 0.941 RESID 17 (H): H 7.849 7.849 8.207 -0.358 RESID 18 (F): N 117.284 117.284 117.316 -0.032 RESID 18 (F): HA 4.960 4.960 4.658 0.302 RESID 18 (F): CA 56.635 56.635 57.724 -1.089 RESID 18 (F): CB 41.815 41.815 40.469 1.346 RESID 18 (F): H 8.434 8.434 8.198 0.236 RESID 19 (D): N 120.589 120.589 119.092 1.497 RESID 19 (D): HA 4.732 4.732 4.727 0.005 RESID 19 (D): CA 54.196 54.196 53.956 0.240 RESID 19 (D): CB 38.993 38.993 40.425 -1.432 RESID 19 (D): H 8.615 8.615 8.659 -0.044 RESID 20 (I): N 121.099 121.099 121.129 -0.030 RESID 20 (I): HA 4.411 4.411 4.132 0.279 RESID 20 (I): CA 60.044 60.044 61.194 -1.150 RESID 20 (I): CB 40.521 40.521 39.442 1.079 RESID 20 (I): H 7.937 7.937 7.795 0.142 RESID 21 (E): N 125.091 125.091 124.540 0.551 RESID 21 (E): HA 4.388 4.388 4.490 -0.102 RESID 21 (E): CA 56.847 56.847 55.604 1.243 RESID 21 (E): CB 30.645 30.645 30.320 0.325 RESID 21 (E): H 8.191 8.191 8.689 -0.498 RESID 22 (A): N 125.431 125.431 129.324 -3.893 RESID 22 (A): HA 3.891 3.891 4.190 -0.299 RESID 22 (A): CA 56.073 56.073 54.565 1.508 RESID 22 (A): CB 18.004 18.004 18.983 -0.979 RESID 22 (A): H 9.011 9.011 8.434 0.577 RESID 23 (D): N 113.394 113.394 117.692 -4.298 RESID 23 (D): HA 4.388 4.388 4.660 -0.272 RESID 23 (D): CA 55.718 55.718 55.385 0.334 RESID 23 (D): CB 40.072 40.072 41.532 -1.460 RESID 23 (D): H 8.452 8.452 8.097 0.355 RESID 24 (Q): N 116.571 116.571 118.249 -1.678 RESID 24 (Q): HA 4.319 4.319 4.229 0.090 RESID 24 (Q): CA 55.293 55.293 56.812 -1.519 RESID 24 (Q): CB 29.495 29.495 29.828 -0.333 RESID 24 (Q): H 7.805 7.805 7.376 0.429 RESID 25 (V): N 121.068 121.068 116.705 4.363 RESID 25 (V): HA 3.603 3.603 3.776 -0.173 RESID 25 (V): CA 64.923 64.923 63.016 1.907 RESID 25 (V): CB 31.708 31.708 30.753 0.955 RESID 25 (V): H 7.416 7.416 7.872 -0.456 RESID 26 (T): N 116.219 116.219 119.547 -3.328 RESID 26 (T): HA 4.740 4.740 4.510 0.230 RESID 26 (T): CA 58.834 58.834 59.601 -0.767 RESID 26 (T): CB 72.672 72.672 72.011 0.661 RESID 26 (T): H 6.819 6.819 7.812 -0.993 RESID 27 (D): N 117.482 117.482 122.435 -4.953 RESID 27 (D): HA 4.018 4.018 4.466 -0.448 RESID 27 (D): CA 56.643 56.643 56.462 0.181 RESID 27 (D): CB 41.696 41.696 40.091 1.605 RESID 27 (D): H 8.717 8.717 8.771 -0.054 RESID 28 (Q): N 114.554 114.554 117.810 -3.256 RESID 28 (Q): HA 4.164 4.164 4.403 -0.239 RESID 28 (Q): CA 56.556 56.556 55.305 1.251 RESID 28 (Q): CB 28.919 28.919 29.334 -0.415 RESID 28 (Q): H 7.781 7.781 7.466 0.315 RESID 29 (L): N 121.505 121.505 120.997 0.508 RESID 29 (L): HA 3.992 3.992 4.514 -0.522 RESID 29 (L): CA 56.911 56.911 53.600 3.311 RESID 29 (L): CB 42.095 42.095 42.685 -0.590 RESID 29 (L): H 7.133 7.133 7.527 -0.394 RESID 30 (N): N 127.369 127.369 120.486 6.883 RESID 30 (N): HA 4.972 4.972 4.520 0.452 RESID 30 (N): CA 52.906 52.906 53.491 -0.585 RESID 30 (N): CB 40.703 40.703 39.501 1.202 RESID 30 (N): H 9.634 9.634 8.249 1.385 RESID 31 (I): N 125.769 125.769 126.182 -0.413 RESID 31 (I): HA 3.123 3.123 3.536 -0.413 RESID 31 (I): CA 65.078 65.078 64.785 0.293 RESID 31 (I): CB 37.818 37.818 37.722 0.096 RESID 31 (I): H 8.245 8.245 8.788 -0.543 RESID 32 (K): N 117.526 117.526 118.864 -1.338 RESID 32 (K): HA 4.083 4.083 3.737 0.346 RESID 32 (K): CA 59.430 59.430 60.010 -0.580 RESID 32 (K): CB 32.632 32.632 32.142 0.489 RESID 32 (K): H 8.087 8.087 8.146 -0.059 RESID 33 (D): N 117.165 117.165 116.924 0.241 RESID 33 (D): HA 4.485 4.485 4.487 -0.002 RESID 33 (D): CA 56.442 56.442 56.226 0.216 RESID 33 (D): CB 41.081 41.081 41.036 0.045 RESID 33 (D): H 8.411 8.411 7.705 0.706 RESID 34 (D): N 115.976 115.976 119.022 -3.046 RESID 34 (D): HA 4.779 4.779 4.379 0.400 RESID 34 (D): CA 56.825 56.825 56.364 0.461 RESID 34 (D): CB 41.631 41.631 41.017 0.614 RESID 34 (D): H 8.419 8.419 8.031 0.388 RESID 35 (L): N 114.532 114.532 117.702 -3.170 RESID 35 (L): HA 4.455 4.455 4.254 0.201 RESID 35 (L): CA 53.991 53.991 55.295 -1.304 RESID 35 (L): CB 40.522 40.522 41.918 -1.396 RESID 35 (L): H 6.650 6.650 7.941 -1.291 RESID 36 (N): N 114.878 114.878 114.371 0.507 RESID 36 (N): HA 4.533 4.533 4.462 0.071 RESID 36 (N): CA 54.018 54.018 53.799 0.219 RESID 36 (N): CB 37.197 37.197 37.167 0.030 RESID 36 (N): H 7.237 7.237 7.434 -0.197 RESID 37 (A): N 119.952 119.952 120.038 -0.086 RESID 37 (A): HA 4.389 4.389 4.289 0.100 RESID 37 (A): CA 53.633 53.633 53.421 0.212 RESID 37 (A): CB 21.874 21.874 19.600 2.274 RESID 37 (A): H 7.625 7.625 7.525 0.100 RESID 38 (D): N 121.225 121.225 122.129 -0.904 RESID 38 (D): HA 4.784 4.784 4.629 0.155 RESID 38 (D): CA 52.822 52.822 54.577 -1.755 RESID 38 (D): CB 41.926 41.926 42.200 -0.274 RESID 38 (D): H 8.186 8.186 8.775 -0.589 RESID 39 (S): N 113.722 113.722 115.019 -1.297 RESID 39 (S): HA 4.138 4.138 4.340 -0.202 RESID 39 (S): CA 63.220 63.220 60.943 2.277 RESID 39 (S): H 8.919 8.919 8.688 0.231 RESID 40 (I): N 123.493 123.493 122.239 1.254 RESID 40 (I): HA 3.904 3.904 3.804 0.100 RESID 40 (I): CA 64.350 64.350 64.172 0.178 RESID 40 (I): CB 37.141 37.141 36.684 0.457 RESID 40 (I): H 7.844 7.844 8.561 -0.717 RESID 41 (S): N 117.881 117.881 115.857 2.024 RESID 41 (S): HA 4.398 4.398 3.931 0.467 RESID 41 (S): CA 62.204 62.204 61.099 1.105 RESID 41 (S): CB 63.445 63.445 62.587 0.858 RESID 41 (S): H 8.381 8.381 8.361 0.020 RESID 42 (V): N 121.117 121.117 121.869 -0.752 RESID 42 (V): HA 3.737 3.737 3.997 -0.260 RESID 42 (V): CA 67.910 67.910 65.807 2.103 RESID 42 (V): CB 31.642 31.642 31.285 0.357 RESID 42 (V): H 8.336 8.336 8.030 0.306 RESID 43 (M): N 119.377 119.377 117.186 2.191 RESID 43 (M): HA 4.187 4.187 4.138 0.049 RESID 43 (M): CA 58.827 58.827 58.517 0.310 RESID 43 (M): CB 31.892 31.892 32.373 -0.481 RESID 43 (M): H 7.739 7.739 7.940 -0.201 RESID 44 (E): N 118.457 118.457 118.333 0.124 RESID 44 (E): HA 3.946 3.946 4.077 -0.131 RESID 44 (E): CA 59.754 59.754 59.002 0.752 RESID 44 (E): CB 29.654 29.654 29.781 -0.127 RESID 44 (E): H 8.448 8.448 7.672 0.776 RESID 45 (F): N 121.629 121.629 119.250 2.379 RESID 45 (F): HA 3.920 3.920 4.406 -0.486 RESID 45 (F): CA 61.060 61.060 61.219 -0.159 RESID 45 (F): CB 38.863 38.863 38.430 0.433 RESID 45 (F): H 8.044 8.044 8.062 -0.018 RESID 46 (V): N 120.564 120.564 118.421 2.143 RESID 46 (V): HA 2.997 2.997 3.809 -0.812 RESID 46 (V): CA 67.527 67.527 65.770 1.757 RESID 46 (V): CB 31.529 31.529 32.004 -0.475 RESID 46 (V): H 8.351 8.351 8.535 -0.184 RESID 47 (L): N 118.809 118.809 121.439 -2.630 RESID 47 (L): HA 4.196 4.196 4.043 0.153 RESID 47 (L): CA 58.312 58.312 58.291 0.021 RESID 47 (L): CB 41.665 41.665 42.066 -0.402 RESID 47 (L): H 8.093 8.093 7.693 0.400 RESID 48 (E): N 119.870 119.870 119.530 0.340 RESID 48 (E): HA 4.231 4.231 3.892 0.339 RESID 48 (E): CA 59.855 59.855 59.321 0.534 RESID 48 (E): CB 28.790 28.790 29.085 -0.295 RESID 48 (E): H 7.700 7.700 8.121 -0.421 RESID 49 (L): N 120.332 120.332 120.462 -0.130 RESID 49 (L): HA 3.991 3.991 3.240 0.751 RESID 49 (L): CA 58.728 58.728 57.853 0.875 RESID 49 (L): CB 42.362 42.362 41.958 0.404 RESID 49 (L): H 8.131 8.131 7.785 0.346 RESID 50 (E): N 117.635 117.635 118.334 -0.699 RESID 50 (E): HA 3.965 3.965 4.021 -0.056 RESID 50 (E): CA 59.885 59.885 59.221 0.664 RESID 50 (E): CB 29.781 29.781 28.926 0.855 RESID 50 (E): H 8.326 8.326 7.865 0.461 RESID 51 (D): N 118.717 118.717 120.414 -1.697 RESID 51 (D): HA 4.408 4.408 4.433 -0.025 RESID 51 (D): CA 56.975 56.975 56.564 0.411 RESID 51 (D): CB 41.617 41.617 41.160 0.457 RESID 51 (D): H 7.958 7.958 7.947 0.011 RESID 52 (E): N 118.793 118.793 119.668 -0.875 RESID 52 (E): HA 3.987 3.987 3.928 0.059 RESID 52 (E): CA 59.346 59.346 59.038 0.308 RESID 52 (E): CB 29.832 29.832 29.631 0.201 RESID 52 (E): H 8.619 8.619 8.154 0.465 RESID 53 (F): N 112.017 112.017 115.066 -3.049 RESID 53 (F): HA 4.620 4.620 4.410 0.210 RESID 53 (F): CA 59.090 59.090 58.026 1.063 RESID 53 (F): CB 39.471 39.471 39.310 0.161 RESID 53 (F): H 8.040 8.040 7.453 0.587 RESID 54 (G): N 111.599 111.599 107.772 3.827 RESID 54 (G): CA 47.380 47.380 45.533 1.847 RESID 54 (G): H 7.902 7.902 7.881 0.021 RESID 55 (T): N 113.034 113.034 113.808 -0.774 RESID 55 (T): HA 4.631 4.631 4.719 -0.088 RESID 55 (T): CA 59.672 59.672 59.683 -0.011 RESID 55 (T): CB 70.866 70.866 70.124 0.742 RESID 55 (T): H 7.652 7.652 7.920 -0.268 RESID 56 (E): N 124.034 124.034 122.984 1.050 RESID 56 (E): HA 4.368 4.368 4.549 -0.181 RESID 56 (E): CA 56.035 56.035 55.271 0.764 RESID 56 (E): CB 31.008 31.008 30.437 0.571 RESID 56 (E): H 8.237 8.237 8.514 -0.277 RESID 57 (I): N 128.249 128.249 127.287 0.962 RESID 57 (I): HA 4.214 4.214 4.532 -0.318 RESID 57 (I): CA 60.964 60.964 60.480 0.484 RESID 57 (I): CB 38.672 38.672 39.031 -0.359 RESID 57 (I): H 9.623 9.623 8.589 1.034 RESID 58 (S): N 126.591 126.591 123.651 2.940 RESID 58 (S): HA 4.432 4.432 4.344 0.088 RESID 58 (S): CA 58.130 58.130 59.155 -1.025 RESID 58 (S): CB 64.660 64.660 63.864 0.796 RESID 58 (S): H 9.295 9.295 8.418 0.877 RESID 59 (D): N 122.348 122.348 120.394 1.954 RESID 59 (D): HA 4.246 4.246 4.504 -0.258 RESID 59 (D): CA 58.093 58.093 56.100 1.993 RESID 59 (D): CB 39.810 39.810 41.259 -1.449 RESID 59 (D): H 8.899 8.899 8.861 0.038 RESID 60 (E): N 118.382 118.382 119.029 -0.647 RESID 60 (E): HA 4.020 4.020 4.104 -0.084 RESID 60 (E): CA 59.385 59.385 58.928 0.457 RESID 60 (E): CB 29.555 29.555 29.343 0.212 RESID 60 (E): H 8.554 8.554 8.496 0.058 RESID 61 (D): N 119.970 119.970 120.878 -0.908 RESID 61 (D): HA 4.419 4.419 4.279 0.140 RESID 61 (D): CA 56.888 56.888 56.696 0.192 RESID 61 (D): CB 41.119 41.119 39.647 1.472 RESID 61 (D): H 7.746 7.746 8.493 -0.747 RESID 62 (A): N 122.725 122.725 119.583 3.142 RESID 62 (A): HA 3.653 3.653 4.000 -0.347 RESID 62 (A): CA 55.165 55.165 53.990 1.175 RESID 62 (A): CB 18.429 18.429 18.564 -0.136 RESID 62 (A): H 8.465 8.465 7.431 1.034 RESID 63 (E): N 114.767 114.767 115.331 -0.564 RESID 63 (E): HA 3.989 3.989 4.199 -0.210 RESID 63 (E): CA 58.852 58.852 57.938 0.914 RESID 63 (E): CB 29.829 29.829 30.472 -0.643 RESID 63 (E): H 7.447 7.447 8.009 -0.562 RESID 64 (K): N 115.365 115.365 116.911 -1.546 RESID 64 (K): HA 4.303 4.303 4.362 -0.059 RESID 64 (K): CA 56.480 56.480 57.511 -1.031 RESID 64 (K): CB 32.944 32.944 33.574 -0.630 RESID 64 (K): H 7.212 7.212 7.751 -0.539 RESID 65 (I): N 119.443 119.443 117.871 1.572 RESID 65 (I): HA 3.941 3.941 4.068 -0.127 RESID 65 (I): CA 61.376 61.376 62.314 -0.938 RESID 65 (I): CB 36.920 36.920 35.729 1.191 RESID 65 (I): H 7.278 7.278 8.149 -0.871 RESID 66 (E): N 121.135 121.135 121.659 -0.524 RESID 66 (E): HA 4.362 4.362 4.550 -0.188 RESID 66 (E): CA 57.157 57.157 55.664 1.493 RESID 66 (E): CB 31.560 31.560 31.644 -0.084 RESID 66 (E): H 7.991 7.991 8.558 -0.567 RESID 67 (T): N 106.492 106.492 111.510 -5.018 RESID 67 (T): HA 5.437 5.437 4.445 0.992 RESID 67 (T): CA 58.353 58.353 60.526 -2.173 RESID 67 (T): CB 72.869 72.869 71.034 1.835 RESID 67 (T): H 7.221 7.221 7.442 -0.221 RESID 68 (V): N 121.769 121.769 121.502 0.267 RESID 68 (V): HA 3.394 3.394 3.703 -0.309 RESID 68 (V): CA 67.329 67.329 66.020 1.309 RESID 68 (V): CB 31.346 31.346 30.871 0.475 RESID 68 (V): H 8.426 8.426 8.974 -0.548 RESID 69 (G): N 107.148 107.148 106.581 0.567 RESID 69 (G): CA 47.471 47.471 46.300 1.171 RESID 69 (G): H 9.303 9.303 7.663 1.640 RESID 70 (A): N 122.039 122.039 124.144 -2.105 RESID 70 (A): HA 4.298 4.298 4.220 0.078 RESID 70 (A): CA 55.008 55.008 54.391 0.617 RESID 70 (A): CB 19.073 19.073 18.183 0.890 RESID 70 (A): H 7.755 7.755 8.469 -0.714 RESID 71 (A): N 122.840 122.840 120.232 2.608 RESID 71 (A): HA 3.983 3.983 4.298 -0.315 RESID 71 (A): CA 56.013 56.013 54.005 2.008 RESID 71 (A): CB 17.879 17.879 19.415 -1.536 RESID 71 (A): H 7.917 7.917 7.731 0.186 RESID 72 (V): N 117.746 117.746 119.868 -2.122 RESID 72 (V): HA 3.301 3.301 3.585 -0.284 RESID 72 (V): CA 66.486 66.486 65.439 1.047 RESID 72 (V): CB 31.930 31.930 31.194 0.736 RESID 72 (V): H 8.392 8.392 7.541 0.851 RESID 73 (D): N 118.392 118.392 118.982 -0.590 RESID 73 (D): HA 4.314 4.314 4.328 -0.014 RESID 73 (D): CA 57.597 57.597 57.331 0.266 RESID 73 (D): CB 40.059 40.059 41.045 -0.986 RESID 73 (D): H 8.645 8.645 8.389 0.256 RESID 74 (Y): N 121.820 121.820 120.211 1.609 RESID 74 (Y): HA 3.899 3.899 4.411 -0.512 RESID 74 (Y): CA 62.369 62.369 61.252 1.117 RESID 74 (Y): CB 38.290 38.290 39.609 -1.319 RESID 74 (Y): H 8.072 8.072 7.699 0.373 RESID 75 (I): N 120.879 120.879 119.116 1.763 RESID 75 (I): HA 3.418 3.418 3.593 -0.175 RESID 75 (I): CA 63.464 63.464 63.874 -0.410 RESID 75 (I): CB 36.323 36.323 36.497 -0.174 RESID 75 (I): H 8.067 8.067 8.684 -0.617 RESID 76 (V): N 119.356 119.356 120.486 -1.130 RESID 76 (V): HA 3.598 3.598 3.675 -0.077 RESID 76 (V): CA 66.145 66.145 66.265 -0.120 RESID 76 (V): CB 31.861 31.861 31.662 0.199 RESID 76 (V): H 8.681 8.681 8.262 0.419 RESID 77 (S): N 113.582 113.582 114.232 -0.650 RESID 77 (S): HA 4.280 4.280 4.075 0.205 RESID 77 (S): CA 60.976 60.976 60.885 0.092 RESID 77 (S): CB 63.696 63.696 62.977 0.719 RESID 77 (S): H 7.846 7.846 7.915 -0.069 RESID 78 (N): N 118.061 118.061 117.481 0.580 RESID 78 (N): HA 4.728 4.728 4.602 0.126 RESID 78 (N): CA 54.727 54.727 53.509 1.218 RESID 78 (N): CB 39.142 39.142 39.073 0.069 RESID 78 (N): H 7.801 7.801 7.754 0.047 N HA C CA CB H RESID 3 (R): 0.422 -0.258 ----- 1.497 -0.614 0.285 RESID 4 (E): -2.886 -0.035 ----- 0.491 0.140 0.598 RESID 5 (E): 1.321 -0.021 ----- -0.066 0.947 -0.807 RESID 6 (V): 1.423 0.159 ----- 2.185 0.820 0.151 RESID 7 (L): 0.052 0.023 ----- 0.753 -0.443 0.647 RESID 8 (Q): -2.265 0.214 ----- -0.159 0.184 -0.727 RESID 9 (K): -0.869 0.153 ----- 0.275 1.543 -0.319 RESID 10 (V): 2.191 -0.008 ----- 0.777 0.412 0.995 RESID 11 (A): 1.296 -0.044 ----- 0.965 -0.443 1.264 RESID 12 (K): -2.346 -0.085 ----- -0.075 -0.740 -0.565 RESID 13 (I): 1.497 0.175 ----- 0.442 0.877 -0.715 RESID 14 (I): 1.706 0.047 ----- -1.698 -1.844 0.792 RESID 15 (S): 0.868 0.304 ----- -0.097 0.954 0.081 RESID 16 (N): 0.417 0.090 ----- -0.849 0.739 -0.667 RESID 17 (H): -2.858 0.009 ----- -1.500 0.941 -0.358 RESID 18 (F): -0.032 0.302 ----- -1.089 1.346 0.236 RESID 19 (D): 1.497 0.005 ----- 0.240 -1.432 -0.044 RESID 20 (I): -0.030 0.279 ----- -1.150 1.079 0.142 RESID 21 (E): 0.551 -0.102 ----- 1.243 0.325 -0.498 RESID 22 (A): -3.893 -0.299 ----- 1.508 -0.979 0.577 RESID 23 (D): -4.298 -0.272 ----- 0.334 -1.460 0.355 RESID 24 (Q): -1.678 0.090 ----- -1.519 -0.333 0.429 RESID 25 (V): 4.363 -0.173 ----- 1.907 0.955 -0.456 RESID 26 (T): -3.328 0.230 ----- -0.767 0.661 -0.993 RESID 27 (D): -4.953 -0.448 ----- 0.181 1.605 -0.054 RESID 28 (Q): -3.256 -0.239 ----- 1.251 -0.415 0.315 RESID 29 (L): 0.508 -0.522 ----- 3.311 -0.590 -0.394 RESID 30 (N): 6.883 0.452 ----- -0.585 1.202 1.385 RESID 31 (I): -0.413 -0.413 ----- 0.293 0.096 -0.543 RESID 32 (K): -1.338 0.346 ----- -0.580 0.489 -0.059 RESID 33 (D): 0.241 -0.002 ----- 0.216 0.045 0.706 RESID 34 (D): -3.046 0.400 ----- 0.461 0.614 0.388 RESID 35 (L): -3.170 0.201 ----- -1.304 -1.396 -1.291 RESID 36 (N): 0.507 0.071 ----- 0.219 0.030 -0.197 RESID 37 (A): -0.086 0.100 ----- 0.212 2.274 0.100 RESID 38 (D): -0.904 0.155 ----- -1.755 -0.274 -0.589 RESID 39 (S): -1.297 -0.202 ----- 2.277 ----- 0.231 RESID 40 (I): 1.254 0.100 ----- 0.178 0.457 -0.717 RESID 41 (S): 2.024 0.467 ----- 1.105 0.858 0.020 RESID 42 (V): -0.752 -0.260 ----- 2.103 0.357 0.306 RESID 43 (M): 2.191 0.049 ----- 0.310 -0.481 -0.201 RESID 44 (E): 0.124 -0.131 ----- 0.752 -0.127 0.776 RESID 45 (F): 2.379 -0.486 ----- -0.159 0.433 -0.018 RESID 46 (V): 2.143 -0.812 ----- 1.757 -0.475 -0.184 RESID 47 (L): -2.630 0.153 ----- 0.021 -0.402 0.400 RESID 48 (E): 0.340 0.339 ----- 0.534 -0.295 -0.421 RESID 49 (L): -0.130 0.751 ----- 0.875 0.404 0.346 RESID 50 (E): -0.699 -0.056 ----- 0.664 0.855 0.461 RESID 51 (D): -1.697 -0.025 ----- 0.411 0.457 0.011 RESID 52 (E): -0.875 0.059 ----- 0.308 0.201 0.465 RESID 53 (F): -3.049 0.210 ----- 1.063 0.161 0.587 RESID 54 (G): 3.827 ----- ----- 1.847 ----- 0.021 RESID 55 (T): -0.774 -0.088 ----- -0.011 0.742 -0.268 RESID 56 (E): 1.050 -0.181 ----- 0.764 0.571 -0.277 RESID 57 (I): 0.962 -0.318 ----- 0.484 -0.359 1.034 RESID 58 (S): 2.940 0.088 ----- -1.025 0.796 0.877 RESID 59 (D): 1.954 -0.258 ----- 1.993 -1.449 0.038 RESID 60 (E): -0.647 -0.084 ----- 0.457 0.212 0.058 RESID 61 (D): -0.908 0.140 ----- 0.192 1.472 -0.747 RESID 62 (A): 3.142 -0.347 ----- 1.175 -0.136 1.034 RESID 63 (E): -0.564 -0.210 ----- 0.914 -0.643 -0.562 RESID 64 (K): -1.546 -0.059 ----- -1.031 -0.630 -0.539 RESID 65 (I): 1.572 -0.127 ----- -0.938 1.191 -0.871 RESID 66 (E): -0.524 -0.188 ----- 1.493 -0.084 -0.567 RESID 67 (T): -5.018 0.992 ----- -2.173 1.835 -0.221 RESID 68 (V): 0.267 -0.309 ----- 1.309 0.475 -0.548 RESID 69 (G): 0.567 ----- ----- 1.171 ----- 1.640 RESID 70 (A): -2.105 0.078 ----- 0.617 0.890 -0.714 RESID 71 (A): 2.608 -0.315 ----- 2.008 -1.536 0.186 RESID 72 (V): -2.122 -0.284 ----- 1.047 0.736 0.851 RESID 73 (D): -0.590 -0.014 ----- 0.266 -0.986 0.256 RESID 74 (Y): 1.609 -0.512 ----- 1.117 -1.319 0.373 RESID 75 (I): 1.763 -0.175 ----- -0.410 -0.174 -0.617 RESID 76 (V): -1.130 -0.077 ----- -0.120 0.199 0.419 RESID 77 (S): -0.650 0.205 ----- 0.092 0.719 -0.069 RESID 78 (N): 0.580 0.126 ----- 1.218 0.069 0.047 DATA CS_STAT_INFO N RMS: 2.156 ppm Count: 77 Average Difference: 0.138 +/- 2.166 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 79 Average Difference: 0.005 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 77 Average Difference: -0.400 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 74 Average Difference: -0.188 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 77 Average Difference: -0.054 +/- 0.607 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.001 115.001 115.171 -0.170 RESID 2 (T): HA 4.526 4.526 4.506 0.020 RESID 2 (T): CA 60.675 60.675 60.881 -0.206 RESID 2 (T): CB 72.146 72.146 70.952 1.194 RESID 2 (T): H 9.030 9.030 7.795 1.235 RESID 3 (R): N 121.859 121.859 122.062 -0.203 RESID 3 (R): HA 3.637 3.637 3.920 -0.283 RESID 3 (R): CA 60.732 60.732 59.570 1.162 RESID 3 (R): CB 29.347 29.347 30.337 -0.990 RESID 3 (R): H 9.059 9.059 8.805 0.254 RESID 4 (E): N 117.138 117.138 119.122 -1.984 RESID 4 (E): HA 3.974 3.974 3.984 -0.010 RESID 4 (E): CA 60.239 60.239 60.109 0.130 RESID 4 (E): CB 29.380 29.380 28.861 0.519 RESID 4 (E): H 8.711 8.711 8.276 0.435 RESID 5 (E): N 120.237 120.237 118.518 1.719 RESID 5 (E): HA 4.056 4.056 4.082 -0.026 RESID 5 (E): CA 59.592 59.592 59.387 0.205 RESID 5 (E): CB 30.197 30.197 29.179 1.018 RESID 5 (E): H 7.701 7.701 8.408 -0.707 RESID 6 (V): N 121.083 121.083 119.856 1.227 RESID 6 (V): HA 3.734 3.734 3.309 0.425 RESID 6 (V): CA 67.696 67.696 66.575 1.121 RESID 6 (V): CB 31.300 31.300 31.202 0.098 RESID 6 (V): H 8.121 8.121 7.859 0.262 RESID 7 (L): N 121.074 121.074 120.330 0.744 RESID 7 (L): HA 3.940 3.940 3.836 0.104 RESID 7 (L): CA 58.970 58.970 58.177 0.793 RESID 7 (L): CB 41.053 41.053 41.805 -0.752 RESID 7 (L): H 8.868 8.868 8.211 0.657 RESID 8 (Q): N 116.719 116.719 118.611 -1.892 RESID 8 (Q): HA 4.045 4.045 3.884 0.161 RESID 8 (Q): CA 59.336 59.336 59.503 -0.167 RESID 8 (Q): CB 28.779 28.779 28.485 0.294 RESID 8 (Q): H 7.951 7.951 8.641 -0.690 RESID 9 (K): N 119.603 119.603 120.516 -0.913 RESID 9 (K): HA 4.178 4.178 4.062 0.116 RESID 9 (K): CA 59.793 59.793 59.367 0.426 RESID 9 (K): CB 33.575 33.575 32.083 1.492 RESID 9 (K): H 7.762 7.762 8.316 -0.554 RESID 10 (V): N 121.142 121.142 118.905 2.237 RESID 10 (V): HA 3.716 3.716 3.722 -0.006 RESID 10 (V): CA 67.706 67.706 66.934 0.771 RESID 10 (V): CB 31.544 31.544 31.124 0.420 RESID 10 (V): H 9.283 9.283 8.366 0.917 RESID 11 (A): N 122.653 122.653 121.976 0.677 RESID 11 (A): HA 3.979 3.979 3.930 0.049 RESID 11 (A): CA 56.217 56.217 55.326 0.891 RESID 11 (A): CB 17.867 17.867 18.245 -0.378 RESID 11 (A): H 9.354 9.354 8.188 1.166 RESID 12 (K): N 117.599 117.599 119.781 -2.182 RESID 12 (K): HA 4.037 4.037 4.098 -0.061 RESID 12 (K): CA 59.282 59.282 59.415 -0.133 RESID 12 (K): CB 32.022 32.022 32.746 -0.724 RESID 12 (K): H 7.459 7.459 8.053 -0.594 RESID 13 (I): N 121.205 121.205 119.888 1.317 RESID 13 (I): HA 3.929 3.929 3.719 0.210 RESID 13 (I): CA 66.132 66.132 65.421 0.711 RESID 13 (I): CB 38.785 38.785 37.915 0.870 RESID 13 (I): H 7.908 7.908 8.635 -0.727 RESID 14 (I): N 121.498 121.498 119.540 1.958 RESID 14 (I): HA 3.885 3.885 3.884 0.001 RESID 14 (I): CA 64.169 64.169 65.460 -1.292 RESID 14 (I): CB 36.055 36.055 37.881 -1.826 RESID 14 (I): H 9.178 9.178 8.360 0.818 RESID 15 (S): N 115.799 115.799 115.090 0.709 RESID 15 (S): HA 4.658 4.658 4.400 0.258 RESID 15 (S): CA 61.294 61.294 60.498 0.796 RESID 15 (S): CB 63.906 63.906 63.026 0.880 RESID 15 (S): H 8.297 8.297 8.108 0.189 RESID 16 (N): N 118.370 118.370 118.049 0.321 RESID 16 (N): HA 4.805 4.805 4.705 0.100 RESID 16 (N): CA 54.562 54.562 55.254 -0.692 RESID 16 (N): CB 39.930 39.930 39.252 0.678 RESID 16 (N): H 7.401 7.401 8.051 -0.650 RESID 17 (H): N 115.522 115.522 118.536 -3.014 RESID 17 (H): HA 4.354 4.354 4.362 -0.008 RESID 17 (H): CA 57.164 57.164 58.748 -1.584 RESID 17 (H): CB 31.465 31.465 30.579 0.886 RESID 17 (H): H 7.849 7.849 8.082 -0.233 RESID 18 (F): N 117.284 117.284 117.150 0.134 RESID 18 (F): HA 4.960 4.960 4.664 0.296 RESID 18 (F): CA 56.635 56.635 57.648 -1.012 RESID 18 (F): CB 41.815 41.815 40.551 1.264 RESID 18 (F): H 8.434 8.434 8.017 0.417 RESID 19 (D): N 120.589 120.589 119.171 1.418 RESID 19 (D): HA 4.732 4.732 4.710 0.022 RESID 19 (D): CA 54.196 54.196 54.123 0.073 RESID 19 (D): CB 38.993 38.993 40.592 -1.599 RESID 19 (D): H 8.615 8.615 8.662 -0.047 RESID 20 (I): N 121.099 121.099 121.759 -0.660 RESID 20 (I): HA 4.411 4.411 4.137 0.274 RESID 20 (I): CA 60.044 60.044 61.282 -1.238 RESID 20 (I): CB 40.521 40.521 39.822 0.699 RESID 20 (I): H 7.937 7.937 7.771 0.166 RESID 21 (E): N 125.091 125.091 124.581 0.510 RESID 21 (E): HA 4.388 4.388 4.550 -0.162 RESID 21 (E): CA 56.847 56.847 55.264 1.583 RESID 21 (E): CB 30.645 30.645 31.107 -0.462 RESID 21 (E): H 8.191 8.191 8.522 -0.331 RESID 22 (A): N 125.431 125.431 129.703 -4.272 RESID 22 (A): HA 3.891 3.891 4.189 -0.298 RESID 22 (A): CA 56.073 56.073 54.777 1.296 RESID 22 (A): CB 18.004 18.004 19.065 -1.061 RESID 22 (A): H 9.011 9.011 8.295 0.716 RESID 23 (D): N 113.394 113.394 117.194 -3.800 RESID 23 (D): HA 4.388 4.388 4.617 -0.229 RESID 23 (D): CA 55.718 55.718 55.415 0.303 RESID 23 (D): CB 40.072 40.072 40.991 -0.919 RESID 23 (D): H 8.452 8.452 8.490 -0.038 RESID 24 (Q): N 116.571 116.571 118.311 -1.740 RESID 24 (Q): HA 4.319 4.319 4.209 0.110 RESID 24 (Q): CA 55.293 55.293 56.775 -1.482 RESID 24 (Q): CB 29.495 29.495 29.660 -0.165 RESID 24 (Q): H 7.805 7.805 7.441 0.364 RESID 25 (V): N 121.068 121.068 117.241 3.827 RESID 25 (V): HA 3.603 3.603 3.792 -0.190 RESID 25 (V): CA 64.923 64.923 63.388 1.535 RESID 25 (V): CB 31.708 31.708 30.689 1.019 RESID 25 (V): H 7.416 7.416 7.849 -0.433 RESID 26 (T): N 116.219 116.219 119.941 -3.722 RESID 26 (T): HA 4.740 4.740 4.481 0.259 RESID 26 (T): CA 58.834 58.834 59.416 -0.582 RESID 26 (T): CB 72.672 72.672 72.072 0.600 RESID 26 (T): H 6.819 6.819 7.768 -0.949 RESID 27 (D): N 117.482 117.482 122.936 -5.454 RESID 27 (D): HA 4.018 4.018 4.544 -0.526 RESID 27 (D): CA 56.643 56.643 56.727 -0.084 RESID 27 (D): CB 41.696 41.696 40.343 1.353 RESID 27 (D): H 8.717 8.717 8.787 -0.070 RESID 28 (Q): N 114.554 114.554 117.167 -2.613 RESID 28 (Q): HA 4.164 4.164 4.422 -0.258 RESID 28 (Q): CA 56.556 56.556 55.294 1.262 RESID 28 (Q): CB 28.919 28.919 29.512 -0.593 RESID 28 (Q): H 7.781 7.781 7.452 0.329 RESID 29 (L): N 121.505 121.505 121.105 0.400 RESID 29 (L): HA 3.992 3.992 4.494 -0.502 RESID 29 (L): CA 56.911 56.911 53.647 3.264 RESID 29 (L): CB 42.095 42.095 42.717 -0.621 RESID 29 (L): H 7.133 7.133 7.499 -0.366 RESID 30 (N): N 127.369 127.369 120.532 6.837 RESID 30 (N): HA 4.972 4.972 4.532 0.440 RESID 30 (N): CA 52.906 52.906 53.463 -0.557 RESID 30 (N): CB 40.703 40.703 39.513 1.190 RESID 30 (N): H 9.634 9.634 8.254 1.380 RESID 31 (I): N 125.769 125.769 125.808 -0.039 RESID 31 (I): HA 3.123 3.123 3.557 -0.434 RESID 31 (I): CA 65.078 65.078 65.024 0.054 RESID 31 (I): CB 37.818 37.818 37.722 0.096 RESID 31 (I): H 8.245 8.245 8.744 -0.499 RESID 32 (K): N 117.526 117.526 118.757 -1.231 RESID 32 (K): HA 4.083 4.083 3.794 0.289 RESID 32 (K): CA 59.430 59.430 59.845 -0.415 RESID 32 (K): CB 32.632 32.632 31.894 0.738 RESID 32 (K): H 8.087 8.087 8.228 -0.141 RESID 33 (D): N 117.165 117.165 117.399 -0.234 RESID 33 (D): HA 4.485 4.485 4.494 -0.009 RESID 33 (D): CA 56.442 56.442 56.122 0.320 RESID 33 (D): CB 41.081 41.081 40.807 0.274 RESID 33 (D): H 8.411 8.411 7.859 0.552 RESID 34 (D): N 115.976 115.976 119.731 -3.755 RESID 34 (D): HA 4.779 4.779 4.353 0.426 RESID 34 (D): CA 56.825 56.825 56.605 0.220 RESID 34 (D): CB 41.631 41.631 41.190 0.441 RESID 34 (D): H 8.419 8.419 7.996 0.423 RESID 35 (L): N 114.532 114.532 117.302 -2.770 RESID 35 (L): HA 4.455 4.455 4.294 0.161 RESID 35 (L): CA 53.991 53.991 55.353 -1.362 RESID 35 (L): CB 40.522 40.522 41.901 -1.379 RESID 35 (L): H 6.650 6.650 7.953 -1.303 RESID 36 (N): N 114.878 114.878 114.977 -0.099 RESID 36 (N): HA 4.533 4.533 4.472 0.061 RESID 36 (N): CA 54.018 54.018 53.742 0.276 RESID 36 (N): CB 37.197 37.197 36.935 0.261 RESID 36 (N): H 7.237 7.237 7.439 -0.202 RESID 37 (A): N 119.952 119.952 120.366 -0.414 RESID 37 (A): HA 4.389 4.389 4.273 0.116 RESID 37 (A): CA 53.633 53.633 53.417 0.216 RESID 37 (A): CB 21.874 21.874 19.674 2.200 RESID 37 (A): H 7.625 7.625 7.440 0.185 RESID 38 (D): N 121.225 121.225 121.580 -0.355 RESID 38 (D): HA 4.784 4.784 4.642 0.142 RESID 38 (D): CA 52.822 52.822 54.506 -1.684 RESID 38 (D): CB 41.926 41.926 42.161 -0.235 RESID 38 (D): H 8.186 8.186 8.611 -0.425 RESID 39 (S): N 113.722 113.722 115.716 -1.994 RESID 39 (S): HA 4.138 4.138 4.210 -0.072 RESID 39 (S): CA 63.220 63.220 60.812 2.409 RESID 39 (S): H 8.919 8.919 8.452 0.467 RESID 40 (I): N 123.493 123.493 123.787 -0.294 RESID 40 (I): HA 3.904 3.904 3.830 0.074 RESID 40 (I): CA 64.350 64.350 63.549 0.801 RESID 40 (I): CB 37.141 37.141 36.474 0.667 RESID 40 (I): H 7.844 7.844 8.342 -0.498 RESID 41 (S): N 117.881 117.881 115.901 1.980 RESID 41 (S): HA 4.398 4.398 3.897 0.501 RESID 41 (S): CA 62.204 62.204 61.005 1.200 RESID 41 (S): CB 63.445 63.445 62.551 0.894 RESID 41 (S): H 8.381 8.381 8.365 0.016 RESID 42 (V): N 121.117 121.117 121.948 -0.831 RESID 42 (V): HA 3.737 3.737 3.865 -0.128 RESID 42 (V): CA 67.910 67.910 66.316 1.595 RESID 42 (V): CB 31.642 31.642 31.279 0.363 RESID 42 (V): H 8.336 8.336 7.953 0.383 RESID 43 (M): N 119.377 119.377 117.453 1.924 RESID 43 (M): HA 4.187 4.187 4.111 0.076 RESID 43 (M): CA 58.827 58.827 58.607 0.220 RESID 43 (M): CB 31.892 31.892 32.265 -0.373 RESID 43 (M): H 7.739 7.739 7.915 -0.176 RESID 44 (E): N 118.457 118.457 118.196 0.261 RESID 44 (E): HA 3.946 3.946 4.101 -0.155 RESID 44 (E): CA 59.754 59.754 59.093 0.661 RESID 44 (E): CB 29.654 29.654 29.982 -0.328 RESID 44 (E): H 8.448 8.448 7.544 0.904 RESID 45 (F): N 121.629 121.629 119.580 2.049 RESID 45 (F): HA 3.920 3.920 4.424 -0.504 RESID 45 (F): CA 61.060 61.060 60.957 0.103 RESID 45 (F): CB 38.863 38.863 38.337 0.525 RESID 45 (F): H 8.044 8.044 8.164 -0.120 RESID 46 (V): N 120.564 120.564 118.584 1.980 RESID 46 (V): HA 2.997 2.997 3.857 -0.860 RESID 46 (V): CA 67.527 67.527 64.686 2.841 RESID 46 (V): CB 31.529 31.529 31.585 -0.056 RESID 46 (V): H 8.351 8.351 8.514 -0.163 RESID 47 (L): N 118.809 118.809 121.425 -2.616 RESID 47 (L): HA 4.196 4.196 4.081 0.115 RESID 47 (L): CA 58.312 58.312 57.897 0.416 RESID 47 (L): CB 41.665 41.665 42.134 -0.469 RESID 47 (L): H 8.093 8.093 7.633 0.460 RESID 48 (E): N 119.870 119.870 119.902 -0.032 RESID 48 (E): HA 4.231 4.231 3.856 0.375 RESID 48 (E): CA 59.855 59.855 59.488 0.367 RESID 48 (E): CB 28.790 28.790 29.042 -0.252 RESID 48 (E): H 7.700 7.700 8.251 -0.551 RESID 49 (L): N 120.332 120.332 119.237 1.095 RESID 49 (L): HA 3.991 3.991 3.377 0.614 RESID 49 (L): CA 58.728 58.728 57.547 1.181 RESID 49 (L): CB 42.362 42.362 41.700 0.662 RESID 49 (L): H 8.131 8.131 7.636 0.495 RESID 50 (E): N 117.635 117.635 119.662 -2.027 RESID 50 (E): HA 3.965 3.965 4.182 -0.217 RESID 50 (E): CA 59.885 59.885 59.211 0.674 RESID 50 (E): CB 29.781 29.781 29.481 0.300 RESID 50 (E): H 8.326 8.326 7.506 0.820 RESID 51 (D): N 118.717 118.717 119.718 -1.001 RESID 51 (D): HA 4.408 4.408 4.487 -0.079 RESID 51 (D): CA 56.975 56.975 56.382 0.593 RESID 51 (D): CB 41.617 41.617 41.105 0.513 RESID 51 (D): H 7.958 7.958 8.184 -0.226 RESID 52 (E): N 118.793 118.793 118.327 0.466 RESID 52 (E): HA 3.987 3.987 3.965 0.022 RESID 52 (E): CA 59.346 59.346 58.604 0.742 RESID 52 (E): CB 29.832 29.832 29.573 0.259 RESID 52 (E): H 8.619 8.619 8.257 0.362 RESID 53 (F): N 112.017 112.017 115.777 -3.760 RESID 53 (F): HA 4.620 4.620 4.440 0.180 RESID 53 (F): CA 59.090 59.090 57.379 1.711 RESID 53 (F): CB 39.471 39.471 39.424 0.047 RESID 53 (F): H 8.040 8.040 7.125 0.915 RESID 54 (G): N 111.599 111.599 107.892 3.707 RESID 54 (G): CA 47.380 47.380 45.385 1.995 RESID 54 (G): H 7.902 7.902 7.862 0.040 RESID 55 (T): N 113.034 113.034 113.540 -0.506 RESID 55 (T): HA 4.631 4.631 4.547 0.084 RESID 55 (T): CA 59.672 59.672 60.666 -0.994 RESID 55 (T): CB 70.866 70.866 71.521 -0.655 RESID 55 (T): H 7.652 7.652 7.796 -0.144 RESID 56 (E): N 124.034 124.034 126.634 -2.600 RESID 56 (E): HA 4.368 4.368 4.700 -0.332 RESID 56 (E): CA 56.035 56.035 55.777 0.258 RESID 56 (E): CB 31.008 31.008 30.699 0.309 RESID 56 (E): H 8.237 8.237 8.738 -0.501 RESID 57 (I): N 128.249 128.249 128.844 -0.595 RESID 57 (I): HA 4.214 4.214 4.544 -0.330 RESID 57 (I): CA 60.964 60.964 60.843 0.121 RESID 57 (I): CB 38.672 38.672 39.039 -0.367 RESID 57 (I): H 9.623 9.623 8.260 1.363 RESID 58 (S): N 126.591 126.591 123.482 3.109 RESID 58 (S): HA 4.432 4.432 4.336 0.096 RESID 58 (S): CA 58.130 58.130 59.585 -1.455 RESID 58 (S): CB 64.660 64.660 64.264 0.396 RESID 58 (S): H 9.295 9.295 8.835 0.460 RESID 59 (D): N 122.348 122.348 120.269 2.079 RESID 59 (D): HA 4.246 4.246 4.552 -0.306 RESID 59 (D): CA 58.093 58.093 55.921 2.172 RESID 59 (D): CB 39.810 39.810 41.036 -1.226 RESID 59 (D): H 8.899 8.899 8.869 0.030 RESID 60 (E): N 118.382 118.382 118.840 -0.458 RESID 60 (E): HA 4.020 4.020 4.208 -0.188 RESID 60 (E): CA 59.385 59.385 58.779 0.606 RESID 60 (E): CB 29.555 29.555 29.173 0.382 RESID 60 (E): H 8.554 8.554 8.585 -0.031 RESID 61 (D): N 119.970 119.970 120.595 -0.625 RESID 61 (D): HA 4.419 4.419 4.354 0.065 RESID 61 (D): CA 56.888 56.888 56.389 0.499 RESID 61 (D): CB 41.119 41.119 39.748 1.371 RESID 61 (D): H 7.746 7.746 8.626 -0.880 RESID 62 (A): N 122.725 122.725 121.662 1.063 RESID 62 (A): HA 3.653 3.653 3.918 -0.265 RESID 62 (A): CA 55.165 55.165 54.430 0.735 RESID 62 (A): CB 18.429 18.429 18.305 0.124 RESID 62 (A): H 8.465 8.465 7.619 0.846 RESID 63 (E): N 114.767 114.767 115.542 -0.775 RESID 63 (E): HA 3.989 3.989 4.378 -0.389 RESID 63 (E): CA 58.852 58.852 57.716 1.136 RESID 63 (E): CB 29.829 29.829 30.644 -0.815 RESID 63 (E): H 7.447 7.447 7.778 -0.331 RESID 64 (K): N 115.365 115.365 117.409 -2.044 RESID 64 (K): HA 4.303 4.303 4.320 -0.017 RESID 64 (K): CA 56.480 56.480 56.213 0.267 RESID 64 (K): CB 32.944 32.944 31.243 1.701 RESID 64 (K): H 7.212 7.212 7.785 -0.573 RESID 65 (I): N 119.443 119.443 111.356 8.087 RESID 65 (I): HA 3.941 3.941 4.575 -0.634 RESID 65 (I): CA 61.376 61.376 60.559 0.818 RESID 65 (I): CB 36.920 36.920 38.459 -1.539 RESID 65 (I): H 7.278 7.278 7.202 0.076 RESID 66 (E): N 121.135 121.135 120.627 0.508 RESID 66 (E): HA 4.362 4.362 4.400 -0.038 RESID 66 (E): CA 57.157 57.157 57.019 0.138 RESID 66 (E): CB 31.560 31.560 29.905 1.655 RESID 66 (E): H 7.991 7.991 8.381 -0.390 RESID 67 (T): N 106.492 106.492 109.226 -2.734 RESID 67 (T): HA 5.437 5.437 4.355 1.082 RESID 67 (T): CA 58.353 58.353 59.857 -1.504 RESID 67 (T): CB 72.869 72.869 71.287 1.582 RESID 67 (T): H 7.221 7.221 7.349 -0.128 RESID 68 (V): N 121.769 121.769 121.323 0.446 RESID 68 (V): HA 3.394 3.394 3.690 -0.296 RESID 68 (V): CA 67.329 67.329 66.849 0.480 RESID 68 (V): CB 31.346 31.346 31.191 0.155 RESID 68 (V): H 8.426 8.426 9.024 -0.598 RESID 69 (G): N 107.148 107.148 106.498 0.650 RESID 69 (G): CA 47.471 47.471 46.298 1.173 RESID 69 (G): H 9.303 9.303 7.695 1.608 RESID 70 (A): N 122.039 122.039 124.310 -2.271 RESID 70 (A): HA 4.298 4.298 4.088 0.210 RESID 70 (A): CA 55.008 55.008 54.302 0.706 RESID 70 (A): CB 19.073 19.073 18.384 0.689 RESID 70 (A): H 7.755 7.755 8.571 -0.816 RESID 71 (A): N 122.840 122.840 122.169 0.671 RESID 71 (A): HA 3.983 3.983 4.305 -0.322 RESID 71 (A): CA 56.013 56.013 54.262 1.751 RESID 71 (A): CB 17.879 17.879 18.968 -1.089 RESID 71 (A): H 7.917 7.917 7.944 -0.027 RESID 72 (V): N 117.746 117.746 119.779 -2.033 RESID 72 (V): HA 3.301 3.301 3.629 -0.328 RESID 72 (V): CA 66.486 66.486 65.446 1.040 RESID 72 (V): CB 31.930 31.930 31.214 0.716 RESID 72 (V): H 8.392 8.392 7.502 0.890 RESID 73 (D): N 118.392 118.392 119.006 -0.614 RESID 73 (D): HA 4.314 4.314 4.356 -0.042 RESID 73 (D): CA 57.597 57.597 56.926 0.671 RESID 73 (D): CB 40.059 40.059 40.995 -0.936 RESID 73 (D): H 8.645 8.645 8.444 0.201 RESID 74 (Y): N 121.820 121.820 120.409 1.411 RESID 74 (Y): HA 3.899 3.899 4.293 -0.394 RESID 74 (Y): CA 62.369 62.369 61.219 1.150 RESID 74 (Y): CB 38.290 38.290 39.685 -1.395 RESID 74 (Y): H 8.072 8.072 7.697 0.375 RESID 75 (I): N 120.879 120.879 119.443 1.436 RESID 75 (I): HA 3.418 3.418 3.594 -0.176 RESID 75 (I): CA 63.464 63.464 63.909 -0.445 RESID 75 (I): CB 36.323 36.323 36.669 -0.346 RESID 75 (I): H 8.067 8.067 8.522 -0.455 RESID 76 (V): N 119.356 119.356 119.460 -0.104 RESID 76 (V): HA 3.598 3.598 3.599 -0.001 RESID 76 (V): CA 66.145 66.145 66.612 -0.467 RESID 76 (V): CB 31.861 31.861 31.634 0.227 RESID 76 (V): H 8.681 8.681 8.434 0.247 RESID 77 (S): N 113.582 113.582 113.288 0.294 RESID 77 (S): HA 4.280 4.280 4.118 0.162 RESID 77 (S): CA 60.976 60.976 60.736 0.240 RESID 77 (S): CB 63.696 63.696 63.225 0.471 RESID 77 (S): H 7.846 7.846 7.883 -0.037 RESID 78 (N): N 118.061 118.061 117.641 0.420 RESID 78 (N): HA 4.728 4.728 4.599 0.129 RESID 78 (N): CA 54.727 54.727 53.837 0.890 RESID 78 (N): CB 39.142 39.142 39.073 0.069 RESID 78 (N): H 7.801 7.801 7.820 -0.019 N HA C CA CB H RESID 3 (R): -0.203 -0.283 ----- 1.162 -0.990 0.254 RESID 4 (E): -1.984 -0.010 ----- 0.130 0.519 0.435 RESID 5 (E): 1.719 -0.026 ----- 0.205 1.018 -0.707 RESID 6 (V): 1.227 0.425 ----- 1.121 0.098 0.262 RESID 7 (L): 0.744 0.104 ----- 0.793 -0.752 0.657 RESID 8 (Q): -1.892 0.161 ----- -0.167 0.294 -0.690 RESID 9 (K): -0.913 0.116 ----- 0.426 1.492 -0.554 RESID 10 (V): 2.237 -0.006 ----- 0.771 0.420 0.917 RESID 11 (A): 0.677 0.049 ----- 0.891 -0.378 1.166 RESID 12 (K): -2.182 -0.061 ----- -0.133 -0.724 -0.594 RESID 13 (I): 1.317 0.210 ----- 0.711 0.870 -0.727 RESID 14 (I): 1.958 0.001 ----- -1.292 -1.826 0.818 RESID 15 (S): 0.709 0.258 ----- 0.796 0.880 0.189 RESID 16 (N): 0.321 0.100 ----- -0.692 0.678 -0.650 RESID 17 (H): -3.014 -0.008 ----- -1.584 0.886 -0.233 RESID 18 (F): 0.134 0.296 ----- -1.012 1.264 0.417 RESID 19 (D): 1.418 0.022 ----- 0.073 -1.599 -0.047 RESID 20 (I): -0.660 0.274 ----- -1.238 0.699 0.166 RESID 21 (E): 0.510 -0.162 ----- 1.583 -0.462 -0.331 RESID 22 (A): -4.272 -0.298 ----- 1.296 -1.061 0.716 RESID 23 (D): -3.800 -0.229 ----- 0.303 -0.919 -0.038 RESID 24 (Q): -1.740 0.110 ----- -1.482 -0.165 0.364 RESID 25 (V): 3.827 -0.190 ----- 1.535 1.019 -0.433 RESID 26 (T): -3.722 0.259 ----- -0.582 0.600 -0.949 RESID 27 (D): -5.454 -0.526 ----- -0.084 1.353 -0.070 RESID 28 (Q): -2.613 -0.258 ----- 1.262 -0.593 0.329 RESID 29 (L): 0.400 -0.502 ----- 3.264 -0.621 -0.366 RESID 30 (N): 6.837 0.440 ----- -0.557 1.190 1.380 RESID 31 (I): -0.039 -0.434 ----- 0.054 0.096 -0.499 RESID 32 (K): -1.231 0.289 ----- -0.415 0.738 -0.141 RESID 33 (D): -0.234 -0.009 ----- 0.320 0.274 0.552 RESID 34 (D): -3.755 0.426 ----- 0.220 0.441 0.423 RESID 35 (L): -2.770 0.161 ----- -1.362 -1.379 -1.303 RESID 36 (N): -0.099 0.061 ----- 0.276 0.261 -0.202 RESID 37 (A): -0.414 0.116 ----- 0.216 2.200 0.185 RESID 38 (D): -0.355 0.142 ----- -1.684 -0.235 -0.425 RESID 39 (S): -1.994 -0.072 ----- 2.409 ----- 0.467 RESID 40 (I): -0.294 0.074 ----- 0.801 0.667 -0.498 RESID 41 (S): 1.980 0.501 ----- 1.200 0.894 0.016 RESID 42 (V): -0.831 -0.128 ----- 1.595 0.363 0.383 RESID 43 (M): 1.924 0.076 ----- 0.220 -0.373 -0.176 RESID 44 (E): 0.261 -0.155 ----- 0.661 -0.328 0.904 RESID 45 (F): 2.049 -0.504 ----- 0.103 0.525 -0.120 RESID 46 (V): 1.980 -0.860 ----- 2.841 -0.056 -0.163 RESID 47 (L): -2.616 0.115 ----- 0.416 -0.469 0.460 RESID 48 (E): -0.032 0.375 ----- 0.367 -0.252 -0.551 RESID 49 (L): 1.095 0.614 ----- 1.181 0.662 0.495 RESID 50 (E): -2.027 -0.217 ----- 0.674 0.300 0.820 RESID 51 (D): -1.001 -0.079 ----- 0.593 0.513 -0.226 RESID 52 (E): 0.466 0.022 ----- 0.742 0.259 0.362 RESID 53 (F): -3.760 0.180 ----- 1.711 0.047 0.915 RESID 54 (G): 3.707 ----- ----- 1.995 ----- 0.040 RESID 55 (T): -0.506 0.084 ----- -0.994 -0.655 -0.144 RESID 56 (E): -2.600 -0.332 ----- 0.258 0.309 -0.501 RESID 57 (I): -0.595 -0.330 ----- 0.121 -0.367 1.363 RESID 58 (S): 3.109 0.096 ----- -1.455 0.396 0.460 RESID 59 (D): 2.079 -0.306 ----- 2.172 -1.226 0.030 RESID 60 (E): -0.458 -0.188 ----- 0.606 0.382 -0.031 RESID 61 (D): -0.625 0.065 ----- 0.499 1.371 -0.880 RESID 62 (A): 1.063 -0.265 ----- 0.735 0.124 0.846 RESID 63 (E): -0.775 -0.389 ----- 1.136 -0.815 -0.331 RESID 64 (K): -2.044 -0.017 ----- 0.267 1.701 -0.573 RESID 65 (I): 8.087 -0.634 ----- 0.818 -1.539 0.076 RESID 66 (E): 0.508 -0.038 ----- 0.138 1.655 -0.390 RESID 67 (T): -2.734 1.082 ----- -1.504 1.582 -0.128 RESID 68 (V): 0.446 -0.296 ----- 0.480 0.155 -0.598 RESID 69 (G): 0.650 ----- ----- 1.173 ----- 1.608 RESID 70 (A): -2.271 0.210 ----- 0.706 0.689 -0.816 RESID 71 (A): 0.671 -0.322 ----- 1.751 -1.089 -0.027 RESID 72 (V): -2.033 -0.328 ----- 1.040 0.716 0.890 RESID 73 (D): -0.614 -0.042 ----- 0.671 -0.936 0.201 RESID 74 (Y): 1.411 -0.394 ----- 1.150 -1.395 0.375 RESID 75 (I): 1.436 -0.176 ----- -0.445 -0.346 -0.455 RESID 76 (V): -0.104 -0.001 ----- -0.467 0.227 0.247 RESID 77 (S): 0.294 0.162 ----- 0.240 0.471 -0.037 RESID 78 (N): 0.420 0.129 ----- 0.890 0.069 -0.019 DATA CS_STAT_INFO N RMS: 2.253 ppm Count: 77 Average Difference: 0.153 +/- 2.263 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 79 Average Difference: 0.009 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 77 Average Difference: -0.421 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 74 Average Difference: -0.149 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 77 Average Difference: -0.075 +/- 0.602 ppm