For BMRB entry 25706: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.436 0.036 RESID 2 (P): C 177.459 177.459 176.645 0.814 RESID 2 (P): CA 63.574 63.574 62.926 0.648 RESID 2 (P): CB 32.146 32.146 32.523 -0.377 RESID 3 (G): N 109.882 109.882 109.616 0.266 RESID 3 (G): C 174.103 174.103 174.806 -0.703 RESID 3 (G): CA 45.272 45.272 45.010 0.262 RESID 3 (G): H 8.645 8.645 8.092 0.553 RESID 4 (S): N 115.534 115.534 116.320 -0.786 RESID 4 (S): HA 4.438 4.438 4.288 0.150 RESID 4 (S): C 174.137 174.137 175.190 -1.053 RESID 4 (S): CA 58.319 58.319 60.051 -1.732 RESID 4 (S): CB 63.864 63.864 63.226 0.638 RESID 4 (S): H 8.127 8.127 8.846 -0.719 RESID 5 (Y): N 122.533 122.533 118.672 3.861 RESID 5 (Y): HA 4.670 4.670 4.673 -0.003 RESID 5 (Y): C 176.109 176.109 176.251 -0.142 RESID 5 (Y): CA 58.115 58.115 57.078 1.037 RESID 5 (Y): CB 38.855 38.855 38.236 0.619 RESID 5 (Y): H 8.349 8.349 7.441 0.908 RESID 6 (T): N 116.290 116.290 115.414 0.876 RESID 6 (T): HA 4.305 4.305 3.733 0.572 RESID 6 (T): C 174.899 174.899 175.328 -0.429 RESID 6 (T): CA 61.743 61.743 62.983 -1.240 RESID 6 (T): CB 69.859 69.859 69.037 0.823 RESID 6 (T): H 8.177 8.177 7.129 1.048 RESID 7 (G): N 110.576 110.576 106.244 4.332 RESID 7 (G): C 173.596 173.596 174.645 -1.049 RESID 7 (G): CA 45.347 45.347 45.592 -0.245 RESID 7 (G): H 7.646 7.646 8.387 -0.741 RESID 8 (A): N 123.499 123.499 122.510 0.989 RESID 8 (A): HA 4.355 4.355 4.285 0.070 RESID 8 (A): C 178.119 178.119 177.839 0.280 RESID 8 (A): CA 52.547 52.547 52.650 -0.103 RESID 8 (A): CB 19.387 19.387 19.054 0.333 RESID 8 (A): H 8.171 8.171 8.105 0.066 RESID 9 (G): N 108.467 108.467 106.906 1.561 RESID 9 (G): C 173.664 173.664 173.948 -0.284 RESID 9 (G): CA 45.129 45.129 44.878 0.251 RESID 9 (G): H 8.398 8.398 8.363 0.035 RESID 10 (E): N 121.535 121.535 121.659 -0.124 RESID 10 (E): HA 4.598 4.598 4.738 -0.140 RESID 10 (E): CA 54.252 54.252 53.914 0.337 RESID 10 (E): CB 29.959 29.959 30.613 -0.654 RESID 10 (E): H 8.230 8.230 8.495 -0.265 RESID 11 (P): HA 4.454 4.454 4.444 0.010 RESID 11 (P): C 176.799 176.799 175.733 1.066 RESID 11 (P): CA 63.302 63.302 63.027 0.275 RESID 11 (P): CB 32.024 32.024 32.681 -0.657 RESID 12 (S): N 117.122 117.122 116.660 0.462 RESID 12 (S): HA 4.469 4.469 4.746 -0.277 RESID 12 (S): C 174.904 174.904 176.082 -1.178 RESID 12 (S): CA 57.876 57.876 55.834 2.042 RESID 12 (S): CB 64.624 64.624 65.233 -0.609 RESID 12 (S): H 8.721 8.721 8.762 -0.041 RESID 13 (Q): N 121.678 121.678 124.905 -3.227 RESID 13 (Q): HA 4.120 4.120 4.067 0.053 RESID 13 (Q): C 178.113 178.113 177.175 0.938 RESID 13 (Q): CA 57.857 57.857 58.536 -0.679 RESID 13 (Q): CB 28.742 28.742 28.218 0.524 RESID 13 (Q): H 8.660 8.660 9.052 -0.392 RESID 14 (A): N 122.557 122.557 121.630 0.927 RESID 14 (A): HA 4.208 4.208 4.146 0.062 RESID 14 (A): C 179.168 179.168 178.532 0.636 RESID 14 (A): CA 54.063 54.063 54.316 -0.252 RESID 14 (A): CB 18.974 18.974 18.331 0.643 RESID 14 (A): H 8.251 8.251 7.726 0.525 RESID 15 (D): N 120.191 120.191 119.075 1.116 RESID 15 (D): HA 4.495 4.495 4.642 -0.147 RESID 15 (D): C 178.121 178.121 178.253 -0.132 RESID 15 (D): CA 55.503 55.503 56.432 -0.929 RESID 15 (D): CB 40.585 40.585 41.212 -0.627 RESID 15 (D): H 8.049 8.049 7.689 0.360 RESID 16 (L): N 122.661 122.661 120.964 1.697 RESID 16 (L): HA 4.003 4.003 4.015 -0.012 RESID 16 (L): C 178.320 178.320 178.591 -0.271 RESID 16 (L): CA 57.735 57.735 57.793 -0.058 RESID 16 (L): CB 41.917 41.917 42.132 -0.215 RESID 16 (L): H 8.258 8.258 7.759 0.499 RESID 17 (D): N 119.364 119.364 119.362 0.002 RESID 17 (D): HA 4.243 4.243 4.300 -0.057 RESID 17 (D): C 178.534 178.534 177.774 0.760 RESID 17 (D): CA 58.094 58.094 57.688 0.406 RESID 17 (D): CB 41.455 41.455 40.636 0.819 RESID 17 (D): H 8.299 8.299 8.330 -0.031 RESID 18 (A): N 121.057 121.057 121.590 -0.533 RESID 18 (A): HA 4.125 4.125 4.143 -0.018 RESID 18 (A): C 180.942 180.942 179.685 1.257 RESID 18 (A): CA 54.947 54.947 54.838 0.109 RESID 18 (A): CB 18.217 18.217 18.285 -0.068 RESID 18 (A): H 7.851 7.851 8.185 -0.334 RESID 19 (L): N 122.159 122.159 119.453 2.706 RESID 19 (L): HA 3.975 3.975 4.146 -0.171 RESID 19 (L): C 178.447 178.447 178.574 -0.127 RESID 19 (L): CA 58.814 58.814 57.122 1.692 RESID 19 (L): CB 42.373 42.373 42.223 0.150 RESID 19 (L): H 7.941 7.941 7.299 0.642 RESID 20 (L): N 119.065 119.065 119.223 -0.158 RESID 20 (L): HA 3.710 3.710 3.889 -0.179 RESID 20 (L): C 179.763 179.763 179.086 0.677 RESID 20 (L): CA 58.397 58.397 58.189 0.208 RESID 20 (L): CB 39.866 39.866 41.468 -1.602 RESID 20 (L): H 8.454 8.454 8.539 -0.085 RESID 21 (S): N 115.603 115.603 114.646 0.957 RESID 21 (S): HA 4.199 4.199 4.160 0.039 RESID 21 (S): C 175.002 175.002 176.157 -1.155 RESID 21 (S): CA 62.502 62.502 61.609 0.893 RESID 21 (S): CB 62.806 62.806 62.947 -0.140 RESID 21 (S): H 8.248 8.248 8.003 0.245 RESID 22 (A): N 123.437 123.437 123.643 -0.206 RESID 22 (A): HA 4.066 4.066 4.172 -0.106 RESID 22 (A): C 180.273 180.273 178.854 1.419 RESID 22 (A): CA 55.487 55.487 54.777 0.710 RESID 22 (A): CB 18.231 18.231 18.428 -0.197 RESID 22 (A): H 7.982 7.982 7.446 0.536 RESID 23 (V): N 119.580 119.580 119.229 0.351 RESID 23 (V): HA 4.233 4.233 4.216 0.017 RESID 23 (V): C 180.144 180.144 178.140 2.004 RESID 23 (V): CA 65.474 65.474 64.110 1.364 RESID 23 (V): CB 32.211 32.211 32.106 0.105 RESID 23 (V): H 8.382 8.382 7.625 0.757 RESID 24 (R): N 122.585 122.585 121.726 0.859 RESID 24 (R): HA 3.921 3.921 4.071 -0.150 RESID 24 (R): C 177.169 177.169 177.609 -0.440 RESID 24 (R): CA 59.514 59.514 58.423 1.091 RESID 24 (R): CB 29.895 29.895 30.019 -0.124 RESID 24 (R): H 8.589 8.589 8.613 -0.024 RESID 25 (D): N 115.538 115.538 117.243 -1.705 RESID 25 (D): C 175.579 175.579 175.613 -0.034 RESID 25 (D): CA 54.353 54.353 53.717 0.636 RESID 25 (D): CB 40.715 40.715 40.065 0.650 RESID 25 (D): H 8.083 8.083 8.027 0.056 RESID 26 (N): N 113.668 113.668 116.426 -2.758 RESID 26 (N): HA 4.492 4.492 4.383 0.109 RESID 26 (N): C 174.953 174.953 175.491 -0.538 RESID 26 (N): CA 55.223 55.223 54.363 0.860 RESID 26 (N): CB 37.451 37.451 37.688 -0.237 RESID 26 (N): H 7.860 7.860 7.935 -0.075 RESID 27 (R): N 117.078 117.078 116.507 0.571 RESID 27 (R): HA 4.303 4.303 4.289 0.014 RESID 27 (R): C 176.011 176.011 176.476 -0.465 RESID 27 (R): CA 57.582 57.582 56.485 1.097 RESID 27 (R): CB 31.374 31.374 30.892 0.482 RESID 27 (R): H 8.700 8.700 8.389 0.311 RESID 28 (L): N 119.538 119.538 120.651 -1.113 RESID 28 (L): HA 4.626 4.626 4.691 -0.065 RESID 28 (L): C 175.563 175.563 175.974 -0.411 RESID 28 (L): CA 53.403 53.403 52.945 0.458 RESID 28 (L): CB 46.720 46.720 44.824 1.896 RESID 28 (L): H 7.101 7.101 7.680 -0.579 RESID 29 (S): N 119.714 119.714 119.205 0.509 RESID 29 (S): HA 4.512 4.512 4.656 -0.144 RESID 29 (S): C 174.769 174.769 175.825 -1.056 RESID 29 (S): CA 56.883 56.883 56.102 0.781 RESID 29 (S): CB 65.067 65.067 64.637 0.430 RESID 29 (S): H 8.885 8.885 8.668 0.217 RESID 30 (I): N 121.990 121.990 123.851 -1.861 RESID 30 (I): HA 3.564 3.564 3.847 -0.283 RESID 30 (I): C 177.419 177.419 177.861 -0.442 RESID 30 (I): CA 65.706 65.706 64.287 1.419 RESID 30 (I): CB 37.132 37.132 37.193 -0.061 RESID 30 (I): H 8.953 8.953 8.797 0.156 RESID 31 (E): N 117.222 117.222 118.498 -1.276 RESID 31 (E): HA 3.863 3.863 4.115 -0.252 RESID 31 (E): C 179.559 179.559 179.211 0.348 RESID 31 (E): CA 60.514 60.514 59.572 0.942 RESID 31 (E): CB 29.046 29.046 29.095 -0.049 RESID 31 (E): H 8.669 8.669 7.757 0.912 RESID 32 (Q): N 118.595 118.595 119.280 -0.685 RESID 32 (Q): HA 4.045 4.045 4.144 -0.099 RESID 32 (Q): C 179.113 179.113 178.118 0.995 RESID 32 (Q): CA 58.501 58.501 58.720 -0.219 RESID 32 (Q): CB 29.286 29.286 28.451 0.835 RESID 32 (Q): H 7.949 7.949 8.405 -0.456 RESID 33 (A): N 123.062 123.062 121.818 1.244 RESID 33 (A): HA 3.913 3.913 4.122 -0.209 RESID 33 (A): C 178.918 178.918 179.619 -0.701 RESID 33 (A): CA 55.538 55.538 54.916 0.622 RESID 33 (A): CB 19.146 19.146 18.392 0.754 RESID 33 (A): H 8.520 8.520 8.310 0.210 RESID 34 (V): N 115.551 115.551 117.769 -2.218 RESID 34 (V): HA 3.383 3.383 3.814 -0.431 RESID 34 (V): C 179.013 179.013 177.989 1.024 RESID 34 (V): CA 67.031 67.031 66.254 0.777 RESID 34 (V): CB 31.575 31.575 31.661 -0.086 RESID 34 (V): H 8.469 8.469 7.453 1.016 RESID 35 (T): N 114.806 114.806 115.211 -0.405 RESID 35 (T): HA 4.012 4.012 4.155 -0.143 RESID 35 (T): C 176.151 176.151 176.623 -0.472 RESID 35 (T): CA 65.944 65.944 65.668 0.276 RESID 35 (T): CB 68.902 68.902 68.853 0.049 RESID 35 (T): H 7.598 7.598 7.630 -0.032 RESID 36 (L): N 120.922 120.922 120.739 0.183 RESID 36 (L): HA 4.183 4.183 4.279 -0.096 RESID 36 (L): C 177.940 177.940 178.444 -0.504 RESID 36 (L): CA 56.610 56.610 56.395 0.215 RESID 36 (L): CB 42.277 42.277 41.936 0.341 RESID 36 (L): H 7.516 7.516 8.169 -0.653 RESID 37 (L): N 118.066 118.066 119.886 -1.820 RESID 37 (L): HA 4.337 4.337 4.190 0.147 RESID 37 (L): C 177.013 177.013 176.994 0.019 RESID 37 (L): CA 54.877 54.877 56.397 -1.520 RESID 37 (L): CB 43.021 43.021 42.848 0.173 RESID 37 (L): H 7.444 7.444 7.451 -0.007 RESID 38 (T): N 116.689 116.689 112.694 3.995 RESID 38 (T): HA 4.469 4.469 4.129 0.340 RESID 38 (T): CA 61.736 61.736 62.539 -0.803 RESID 38 (T): CB 69.544 69.544 67.398 2.146 RESID 38 (T): H 7.925 7.925 8.028 -0.103 RESID 39 (P): HA 4.473 4.473 4.402 0.071 RESID 39 (P): C 177.055 177.055 176.819 0.236 RESID 39 (P): CA 63.505 63.505 63.087 0.418 RESID 39 (P): CB 32.140 32.140 32.417 -0.277 RESID 40 (R): N 120.701 120.701 123.480 -2.779 RESID 40 (R): HA 4.307 4.307 4.418 -0.111 RESID 40 (R): C 176.527 176.527 177.292 -0.765 RESID 40 (R): CA 56.307 56.307 55.732 0.575 RESID 40 (R): CB 30.797 30.797 30.755 0.042 RESID 40 (R): H 8.384 8.384 8.646 -0.262 RESID 41 (R): N 121.467 121.467 121.470 -0.003 RESID 41 (R): HA 4.381 4.381 4.139 0.242 RESID 41 (R): C 176.791 176.791 176.498 0.293 RESID 41 (R): CA 56.227 56.227 57.760 -1.532 RESID 41 (R): CB 30.869 30.869 30.674 0.195 RESID 41 (R): H 8.367 8.367 8.748 -0.381 RESID 42 (G): N 110.418 110.418 102.342 8.076 RESID 42 (G): CA 45.347 45.347 44.363 0.984 RESID 42 (G): H 8.538 8.538 7.501 1.037 RESID 44 (G): C 174.487 174.487 173.576 0.911 RESID 45 (S): N 115.788 115.788 116.648 -0.860 RESID 45 (S): HA 4.515 4.515 4.737 -0.222 RESID 45 (S): C 175.337 175.337 175.062 0.275 RESID 45 (S): CA 58.590 58.590 57.094 1.496 RESID 45 (S): CB 63.920 63.920 63.895 0.025 RESID 45 (S): H 8.422 8.422 8.652 -0.230 RESID 46 (G): N 111.003 111.003 110.747 0.256 RESID 46 (G): C 174.837 174.837 174.453 0.384 RESID 46 (G): CA 45.497 45.497 44.786 0.711 RESID 46 (G): H 8.600 8.600 8.425 0.175 RESID 47 (G): N 108.933 108.933 110.502 -1.569 RESID 47 (G): C 174.864 174.864 175.252 -0.388 RESID 47 (G): H 8.398 8.398 8.454 -0.056 RESID 48 (G): N 108.905 108.905 110.233 -1.328 RESID 48 (G): C 174.496 174.496 175.869 -1.373 RESID 48 (G): H 8.418 8.418 8.590 -0.172 RESID 49 (S): N 115.575 115.575 118.709 -3.134 RESID 49 (S): HA 4.439 4.439 4.389 0.050 RESID 49 (S): C 174.539 174.539 173.929 0.610 RESID 49 (S): CA 58.826 58.826 57.291 1.536 RESID 49 (S): CB 64.100 64.100 62.324 1.776 RESID 49 (S): H 8.292 8.292 8.312 -0.020 RESID 50 (M): N 121.907 121.907 124.019 -2.112 RESID 50 (M): HA 4.445 4.445 4.420 0.025 RESID 50 (M): C 175.456 175.456 174.741 0.715 RESID 50 (M): CA 55.951 55.951 54.451 1.500 RESID 50 (M): CB 33.967 33.967 32.572 1.395 RESID 50 (M): H 8.310 8.310 7.535 0.775 RESID 51 (D): N 122.904 122.904 127.046 -4.142 RESID 51 (D): HA 4.641 4.641 4.784 -0.143 RESID 51 (D): C 176.239 176.239 177.616 -1.377 RESID 51 (D): CA 53.511 53.511 53.596 -0.084 RESID 51 (D): CB 41.513 41.513 42.446 -0.933 RESID 51 (D): H 8.506 8.506 7.916 0.590 RESID 52 (A): N 123.354 123.354 125.453 -2.099 RESID 52 (A): HA 3.846 3.846 3.943 -0.097 RESID 52 (A): C 178.517 178.517 179.298 -0.781 RESID 52 (A): CA 55.598 55.598 55.466 0.132 RESID 52 (A): CB 18.617 18.617 18.841 -0.224 RESID 52 (A): H 8.506 8.506 8.723 -0.217 RESID 53 (K): N 117.034 117.034 119.062 -2.028 RESID 53 (K): HA 3.598 3.598 4.032 -0.434 RESID 53 (K): C 179.171 179.171 178.601 0.570 RESID 53 (K): CA 60.402 60.402 59.255 1.147 RESID 53 (K): CB 32.058 32.058 31.711 0.347 RESID 53 (K): H 8.407 8.407 8.508 -0.101 RESID 54 (E): N 123.212 123.212 119.427 3.785 RESID 54 (E): HA 4.073 4.073 4.164 -0.091 RESID 54 (E): C 178.526 178.526 179.091 -0.565 RESID 54 (E): CA 59.744 59.744 58.977 0.767 RESID 54 (E): CB 29.338 29.338 29.065 0.273 RESID 54 (E): H 8.005 8.005 7.707 0.298 RESID 55 (I): N 119.567 119.567 120.691 -1.124 RESID 55 (I): HA 3.429 3.429 3.683 -0.254 RESID 55 (I): C 177.999 177.999 177.906 0.093 RESID 55 (I): CA 65.612 65.612 65.973 -0.361 RESID 55 (I): CB 38.711 38.711 37.936 0.775 RESID 55 (I): H 8.088 8.088 8.137 -0.049 RESID 56 (L): N 116.646 116.646 120.109 -3.463 RESID 56 (L): HA 4.004 4.004 4.171 -0.167 RESID 56 (L): C 178.636 178.636 179.625 -0.989 RESID 56 (L): CA 58.064 58.064 58.154 -0.090 RESID 56 (L): CB 42.944 42.944 40.317 2.627 RESID 56 (L): H 8.477 8.477 8.631 -0.154 RESID 57 (T): N 117.148 117.148 115.971 1.177 RESID 57 (T): HA 3.833 3.833 3.972 -0.139 RESID 57 (T): C 175.836 175.836 177.205 -1.369 RESID 57 (T): CA 67.615 67.615 67.133 0.482 RESID 57 (T): CB 68.860 68.860 68.492 0.368 RESID 57 (T): H 8.260 8.260 8.346 -0.086 RESID 58 (R): N 120.818 120.818 121.138 -0.320 RESID 58 (R): HA 4.248 4.248 4.127 0.121 RESID 58 (R): C 179.476 179.476 178.487 0.989 RESID 58 (R): CA 59.275 59.275 59.324 -0.049 RESID 58 (R): CB 30.548 30.548 30.191 0.357 RESID 58 (R): H 8.202 8.202 8.112 0.090 RESID 59 (F): N 119.668 119.668 121.932 -2.264 RESID 59 (F): HA 4.748 4.748 4.470 0.278 RESID 59 (F): C 178.260 178.260 177.228 1.032 RESID 59 (F): CA 60.277 60.277 60.473 -0.196 RESID 59 (F): CB 39.220 39.220 39.244 -0.024 RESID 59 (F): H 8.615 8.615 8.623 -0.008 RESID 60 (K): N 123.687 123.687 118.891 4.796 RESID 60 (K): HA 3.487 3.487 3.619 -0.132 RESID 60 (K): C 177.801 177.801 178.259 -0.458 RESID 60 (K): CA 59.825 59.825 59.278 0.547 RESID 60 (K): CB 32.416 32.416 32.401 0.015 RESID 60 (K): H 8.800 8.800 8.389 0.411 RESID 61 (D): N 116.083 116.083 117.519 -1.436 RESID 61 (D): HA 4.593 4.593 4.448 0.145 RESID 61 (D): C 177.052 177.052 176.847 0.205 RESID 61 (D): CA 54.919 54.919 55.060 -0.141 RESID 61 (D): CB 41.006 41.006 41.095 -0.089 RESID 61 (D): H 8.107 8.107 7.804 0.303 RESID 62 (G): N 107.294 107.294 105.894 1.400 RESID 62 (G): C 175.018 175.018 175.603 -0.585 RESID 62 (G): CA 45.385 45.385 45.042 0.342 RESID 62 (G): H 7.625 7.625 7.371 0.254 RESID 63 (G): N 109.718 109.718 108.079 1.639 RESID 63 (G): C 173.393 173.393 174.145 -0.752 RESID 63 (G): CA 45.737 45.737 44.850 0.887 RESID 63 (G): H 8.687 8.687 8.208 0.479 RESID 64 (L): N 119.332 119.332 120.781 -1.449 RESID 64 (L): HA 4.718 4.718 4.710 0.008 RESID 64 (L): C 175.357 175.357 175.490 -0.133 RESID 64 (L): CA 53.937 53.937 54.026 -0.089 RESID 64 (L): CB 47.077 47.077 45.227 1.850 RESID 64 (L): H 7.034 7.034 7.272 -0.238 RESID 65 (D): N 121.569 121.569 126.052 -4.483 RESID 65 (D): HA 4.793 4.793 4.773 0.020 RESID 65 (D): C 175.652 175.652 176.995 -1.343 RESID 65 (D): CA 52.877 52.877 54.928 -2.051 RESID 65 (D): CB 41.818 41.818 42.667 -0.849 RESID 65 (D): H 8.287 8.287 8.733 -0.446 RESID 66 (R): N 120.199 120.199 122.328 -2.129 RESID 66 (R): HA 3.755 3.755 4.044 -0.289 RESID 66 (R): C 177.271 177.271 178.150 -0.879 RESID 66 (R): CA 60.564 60.564 59.841 0.723 RESID 66 (R): CB 30.849 30.849 30.313 0.536 RESID 66 (R): H 8.860 8.860 8.901 -0.041 RESID 67 (A): N 120.212 120.212 121.371 -1.159 RESID 67 (A): HA 4.084 4.084 4.159 -0.075 RESID 67 (A): C 181.015 181.015 179.475 1.540 RESID 67 (A): CA 55.176 55.176 54.853 0.323 RESID 67 (A): CB 17.841 17.841 17.972 -0.131 RESID 67 (A): H 8.339 8.339 8.546 -0.207 RESID 68 (A): N 122.433 122.433 121.901 0.532 RESID 68 (A): HA 4.155 4.155 3.976 0.179 RESID 68 (A): C 180.071 180.071 179.341 0.730 RESID 68 (A): CA 54.950 54.950 54.791 0.159 RESID 68 (A): CB 19.247 19.247 18.282 0.965 RESID 68 (A): H 8.184 8.184 8.371 -0.187 RESID 69 (A): N 119.845 119.845 121.244 -1.399 RESID 69 (A): HA 3.832 3.832 3.865 -0.033 RESID 69 (A): C 178.826 178.826 179.741 -0.915 RESID 69 (A): CA 55.530 55.530 55.161 0.369 RESID 69 (A): CB 17.977 17.977 17.874 0.103 RESID 69 (A): H 8.511 8.511 8.538 -0.027 RESID 70 (Q): N 116.137 116.137 118.134 -1.997 RESID 70 (Q): HA 3.600 3.600 3.824 -0.224 RESID 70 (Q): C 177.832 177.832 178.448 -0.616 RESID 70 (Q): CA 60.050 60.050 58.898 1.152 RESID 70 (Q): CB 28.175 28.175 28.623 -0.448 RESID 70 (Q): H 8.528 8.528 8.007 0.521 RESID 71 (A): N 120.118 120.118 123.013 -2.895 RESID 71 (A): HA 4.063 4.063 4.020 0.043 RESID 71 (A): C 180.495 180.495 179.493 1.002 RESID 71 (A): CA 55.178 55.178 55.236 -0.058 RESID 71 (A): CB 17.896 17.896 18.575 -0.679 RESID 71 (A): H 7.625 7.625 8.104 -0.479 RESID 72 (L): N 117.959 117.959 118.905 -0.946 RESID 72 (L): HA 4.173 4.173 4.175 -0.002 RESID 72 (L): C 180.674 180.674 179.505 1.169 RESID 72 (L): CA 57.554 57.554 57.290 0.264 RESID 72 (L): CB 42.767 42.767 41.499 1.268 RESID 72 (L): H 8.068 8.068 8.177 -0.109 RESID 73 (L): N 119.237 119.237 118.501 0.736 RESID 73 (L): HA 4.114 4.114 3.923 0.191 RESID 73 (L): C 177.691 177.691 178.677 -0.986 RESID 73 (L): CA 56.724 56.724 57.464 -0.740 RESID 73 (L): CB 42.589 42.589 41.602 0.987 RESID 73 (L): H 8.251 8.251 8.012 0.239 RESID 74 (A): N 120.421 120.421 117.998 2.423 RESID 74 (A): HA 4.288 4.288 4.248 0.040 RESID 74 (A): C 178.222 178.222 177.837 0.385 RESID 74 (A): CA 52.861 52.861 53.188 -0.327 RESID 74 (A): CB 19.198 19.198 19.449 -0.251 RESID 74 (A): H 7.765 7.765 7.895 -0.130 RESID 75 (G): N 106.485 106.485 104.858 1.627 RESID 75 (G): C 174.299 174.299 173.369 0.930 RESID 75 (G): CA 45.787 45.787 45.004 0.783 RESID 75 (G): H 7.895 7.895 7.898 -0.003 RESID 76 (R): N 119.703 119.703 117.153 2.550 RESID 76 (R): HA 4.502 4.502 4.841 -0.339 RESID 76 (R): C 175.750 175.750 174.136 1.614 RESID 76 (R): CA 55.407 55.407 53.849 1.558 RESID 76 (R): CB 31.303 31.303 32.180 -0.877 RESID 76 (R): H 8.110 8.110 8.296 -0.186 RESID 77 (T): N 116.771 116.771 111.917 4.854 RESID 77 (T): HA 4.582 4.582 4.549 0.033 RESID 77 (T): CA 59.920 59.920 59.676 0.244 RESID 77 (T): CB 69.810 69.810 68.790 1.020 RESID 77 (T): H 8.181 8.181 8.259 -0.078 RESID 78 (P): HA 4.368 4.368 4.334 0.034 RESID 78 (P): C 176.366 176.366 175.728 0.638 RESID 78 (P): CA 63.154 63.154 62.564 0.590 RESID 78 (P): CB 32.108 32.108 32.161 -0.053 RESID 79 (A): N 124.715 124.715 121.982 2.733 RESID 79 (A): HA 4.246 4.246 4.684 -0.438 RESID 79 (A): C 177.314 177.314 175.889 1.425 RESID 79 (A): CA 52.398 52.398 51.846 0.551 RESID 79 (A): CB 19.306 19.306 20.818 -1.512 RESID 79 (A): H 8.417 8.417 8.326 0.091 RESID 80 (A): N 123.467 123.467 123.383 0.084 RESID 80 (A): HA 4.290 4.290 4.566 -0.276 RESID 80 (A): C 177.000 177.000 175.992 1.008 RESID 80 (A): CA 52.010 52.010 51.755 0.255 RESID 80 (A): CB 19.447 19.447 19.979 -0.532 RESID 80 (A): H 8.232 8.232 8.366 -0.134 RESID 81 (A): N 125.029 125.029 124.254 0.775 RESID 81 (A): HA 4.562 4.562 4.540 0.022 RESID 81 (A): CA 50.431 50.431 50.933 -0.502 RESID 81 (A): CB 19.480 19.480 18.701 0.778 RESID 81 (A): H 8.250 8.250 8.385 -0.135 RESID 82 (P): HA 4.412 4.412 4.531 -0.119 RESID 82 (P): C 176.531 176.531 176.328 0.203 RESID 82 (P): CA 62.998 62.998 62.694 0.304 RESID 82 (P): CB 32.083 32.083 30.457 1.626 RESID 83 (R): N 122.956 122.956 124.326 -1.370 RESID 83 (R): HA 4.611 4.611 4.536 0.075 RESID 83 (R): CA 53.778 53.778 54.999 -1.222 RESID 83 (R): CB 30.242 30.242 29.710 0.532 RESID 83 (R): H 8.384 8.384 7.935 0.449 N HA C CA CB H RESID 3 (G): 0.266 ----- -0.703 0.262 ----- 0.553 RESID 4 (S): -0.786 0.150 -1.053 -1.732 0.638 -0.719 RESID 5 (Y): 3.861 -0.003 -0.142 1.037 0.619 0.908 RESID 6 (T): 0.876 0.572 -0.429 -1.240 0.823 1.048 RESID 7 (G): 4.332 ----- -1.049 -0.245 ----- -0.741 RESID 8 (A): 0.989 0.070 0.280 -0.103 0.333 0.066 RESID 9 (G): 1.561 ----- -0.284 0.251 ----- 0.035 RESID 10 (E): -0.124 -0.140 ----- 0.337 -0.654 -0.265 RESID 11 (P): ----- 0.010 1.066 0.275 -0.657 ----- RESID 12 (S): 0.462 -0.277 -1.178 2.042 -0.609 -0.041 RESID 13 (Q): -3.227 0.053 0.938 -0.679 0.524 -0.392 RESID 14 (A): 0.927 0.062 0.636 -0.252 0.643 0.525 RESID 15 (D): 1.116 -0.147 -0.132 -0.929 -0.627 0.360 RESID 16 (L): 1.697 -0.012 -0.271 -0.058 -0.215 0.499 RESID 17 (D): 0.002 -0.057 0.760 0.406 0.819 -0.031 RESID 18 (A): -0.533 -0.018 1.257 0.109 -0.068 -0.334 RESID 19 (L): 2.706 -0.171 -0.127 1.692 0.150 0.642 RESID 20 (L): -0.158 -0.179 0.677 0.208 -1.602 -0.085 RESID 21 (S): 0.957 0.039 -1.155 0.893 -0.140 0.245 RESID 22 (A): -0.206 -0.106 1.419 0.710 -0.197 0.536 RESID 23 (V): 0.351 0.017 2.004 1.364 0.105 0.757 RESID 24 (R): 0.859 -0.150 -0.440 1.091 -0.124 -0.024 RESID 25 (D): -1.705 ----- -0.034 0.636 0.650 0.056 RESID 26 (N): -2.758 0.109 -0.538 0.860 -0.237 -0.075 RESID 27 (R): 0.571 0.014 -0.465 1.097 0.482 0.311 RESID 28 (L): -1.113 -0.065 -0.411 0.458 1.896 -0.579 RESID 29 (S): 0.509 -0.144 -1.056 0.781 0.430 0.217 RESID 30 (I): -1.861 -0.283 -0.442 1.419 -0.061 0.156 RESID 31 (E): -1.276 -0.252 0.348 0.942 -0.049 0.912 RESID 32 (Q): -0.685 -0.099 0.995 -0.219 0.835 -0.456 RESID 33 (A): 1.244 -0.209 -0.701 0.622 0.754 0.210 RESID 34 (V): -2.218 -0.431 1.024 0.777 -0.086 1.016 RESID 35 (T): -0.405 -0.143 -0.472 0.276 0.049 -0.032 RESID 36 (L): 0.183 -0.096 -0.504 0.215 0.341 -0.653 RESID 37 (L): -1.820 0.147 0.019 -1.520 0.173 -0.007 RESID 38 (T): 3.995 0.340 ----- -0.803 2.146 -0.103 RESID 39 (P): ----- 0.071 0.236 0.418 -0.277 ----- RESID 40 (R): -2.779 -0.111 -0.765 0.575 0.042 -0.262 RESID 41 (R): -0.003 0.242 0.293 -1.532 0.195 -0.381 RESID 42 (G): 8.076 ----- ----- 0.984 ----- 1.037 RESID 44 (G): ----- ----- 0.911 ----- ----- ----- RESID 45 (S): -0.860 -0.222 0.275 1.496 0.025 -0.230 RESID 46 (G): 0.256 ----- 0.384 0.711 ----- 0.175 RESID 47 (G): -1.569 ----- -0.388 ----- ----- -0.056 RESID 48 (G): -1.328 ----- -1.373 ----- ----- -0.172 RESID 49 (S): -3.134 0.050 0.610 1.536 1.776 -0.020 RESID 50 (M): -2.112 0.025 0.715 1.500 1.395 0.775 RESID 51 (D): -4.142 -0.143 -1.377 -0.084 -0.933 0.590 RESID 52 (A): -2.099 -0.097 -0.781 0.132 -0.224 -0.217 RESID 53 (K): -2.028 -0.434 0.570 1.147 0.347 -0.101 RESID 54 (E): 3.785 -0.091 -0.565 0.767 0.273 0.298 RESID 55 (I): -1.124 -0.254 0.093 -0.361 0.775 -0.049 RESID 56 (L): -3.463 -0.167 -0.989 -0.090 2.627 -0.154 RESID 57 (T): 1.177 -0.139 -1.369 0.482 0.368 -0.086 RESID 58 (R): -0.320 0.121 0.989 -0.049 0.357 0.090 RESID 59 (F): -2.264 0.278 1.032 -0.196 -0.024 -0.008 RESID 60 (K): 4.796 -0.132 -0.458 0.547 0.015 0.411 RESID 61 (D): -1.436 0.145 0.205 -0.141 -0.089 0.303 RESID 62 (G): 1.400 ----- -0.585 0.342 ----- 0.254 RESID 63 (G): 1.639 ----- -0.752 0.887 ----- 0.479 RESID 64 (L): -1.449 0.008 -0.133 -0.089 1.850 -0.238 RESID 65 (D): -4.483 0.020 -1.343 -2.051 -0.849 -0.446 RESID 66 (R): -2.129 -0.289 -0.879 0.723 0.536 -0.041 RESID 67 (A): -1.159 -0.075 1.540 0.323 -0.131 -0.207 RESID 68 (A): 0.532 0.179 0.730 0.159 0.965 -0.187 RESID 69 (A): -1.399 -0.033 -0.915 0.369 0.103 -0.027 RESID 70 (Q): -1.997 -0.224 -0.616 1.152 -0.448 0.521 RESID 71 (A): -2.895 0.043 1.002 -0.058 -0.679 -0.479 RESID 72 (L): -0.946 -0.002 1.169 0.264 1.268 -0.109 RESID 73 (L): 0.736 0.191 -0.986 -0.740 0.987 0.239 RESID 74 (A): 2.423 0.040 0.385 -0.327 -0.251 -0.130 RESID 75 (G): 1.627 ----- 0.930 0.783 ----- -0.003 RESID 76 (R): 2.550 -0.339 1.614 1.558 -0.877 -0.186 RESID 77 (T): 4.854 0.033 ----- 0.244 1.020 -0.078 RESID 78 (P): ----- 0.034 0.638 0.590 -0.053 ----- RESID 79 (A): 2.733 -0.438 1.425 0.551 -1.512 0.091 RESID 80 (A): 0.084 -0.276 1.008 0.255 -0.532 -0.134 RESID 81 (A): 0.775 0.022 ----- -0.502 0.778 -0.135 RESID 82 (P): ----- -0.119 0.203 0.304 1.626 ----- RESID 83 (R): -1.370 0.075 ----- -1.222 0.532 0.449 DATA CS_STAT_INFO N RMS: 2.257 ppm Count: 75 Average Difference: 0.006 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 85 Average Difference: -0.012 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 75 Average Difference: -0.044 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 0.855 ppm Count: 78 Average Difference: -0.295 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 0.834 ppm Count: 70 Average Difference: -0.253 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 75 Average Difference: -0.081 +/- 0.411 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.613 -0.141 RESID 2 (P): C 177.459 177.459 178.079 -0.620 RESID 2 (P): CA 63.574 63.574 62.888 0.686 RESID 2 (P): CB 32.146 32.146 32.818 -0.672 RESID 3 (G): N 109.882 109.882 110.171 -0.289 RESID 3 (G): C 174.103 174.103 174.741 -0.638 RESID 3 (G): CA 45.272 45.272 45.030 0.242 RESID 3 (G): H 8.645 8.645 8.596 0.049 RESID 4 (S): N 115.534 115.534 118.215 -2.681 RESID 4 (S): HA 4.438 4.438 4.505 -0.066 RESID 4 (S): C 174.137 174.137 173.672 0.465 RESID 4 (S): CA 58.319 58.319 57.989 0.330 RESID 4 (S): CB 63.864 63.864 63.463 0.401 RESID 4 (S): H 8.127 8.127 8.348 -0.221 RESID 5 (Y): N 122.533 122.533 123.609 -1.076 RESID 5 (Y): HA 4.670 4.670 4.373 0.297 RESID 5 (Y): C 176.109 176.109 176.435 -0.326 RESID 5 (Y): CA 58.115 58.115 58.414 -0.299 RESID 5 (Y): CB 38.855 38.855 39.330 -0.475 RESID 5 (Y): H 8.349 8.349 7.613 0.736 RESID 6 (T): N 116.290 116.290 116.912 -0.622 RESID 6 (T): HA 4.305 4.305 4.172 0.133 RESID 6 (T): C 174.899 174.899 174.813 0.086 RESID 6 (T): CA 61.743 61.743 61.757 -0.014 RESID 6 (T): CB 69.859 69.859 69.237 0.622 RESID 6 (T): H 8.177 8.177 7.701 0.476 RESID 7 (G): N 110.576 110.576 109.061 1.515 RESID 7 (G): C 173.596 173.596 174.468 -0.872 RESID 7 (G): CA 45.347 45.347 45.028 0.319 RESID 7 (G): H 7.646 7.646 7.254 0.392 RESID 8 (A): N 123.499 123.499 120.190 3.309 RESID 8 (A): HA 4.355 4.355 3.821 0.534 RESID 8 (A): C 178.119 178.119 177.332 0.787 RESID 8 (A): CA 52.547 52.547 52.470 0.077 RESID 8 (A): CB 19.387 19.387 17.435 1.952 RESID 8 (A): H 8.171 8.171 7.323 0.848 RESID 9 (G): N 108.467 108.467 106.886 1.581 RESID 9 (G): C 173.664 173.664 173.214 0.450 RESID 9 (G): CA 45.129 45.129 44.914 0.215 RESID 9 (G): H 8.398 8.398 7.574 0.824 RESID 10 (E): N 121.535 121.535 121.066 0.469 RESID 10 (E): HA 4.598 4.598 4.628 -0.030 RESID 10 (E): CA 54.252 54.252 53.266 0.986 RESID 10 (E): CB 29.959 29.959 30.243 -0.284 RESID 10 (E): H 8.230 8.230 8.199 0.031 RESID 11 (P): HA 4.454 4.454 4.518 -0.064 RESID 11 (P): C 176.799 176.799 176.315 0.484 RESID 11 (P): CA 63.302 63.302 62.994 0.308 RESID 11 (P): CB 32.024 32.024 32.253 -0.229 RESID 12 (S): N 117.122 117.122 115.733 1.389 RESID 12 (S): HA 4.469 4.469 4.538 -0.069 RESID 12 (S): C 174.904 174.904 176.204 -1.300 RESID 12 (S): CA 57.876 57.876 56.946 0.930 RESID 12 (S): CB 64.624 64.624 64.205 0.419 RESID 12 (S): H 8.721 8.721 8.520 0.201 RESID 13 (Q): N 121.678 121.678 126.923 -5.245 RESID 13 (Q): HA 4.120 4.120 4.047 0.073 RESID 13 (Q): C 178.113 178.113 177.173 0.940 RESID 13 (Q): CA 57.857 57.857 58.594 -0.737 RESID 13 (Q): CB 28.742 28.742 28.293 0.449 RESID 13 (Q): H 8.660 8.660 9.094 -0.434 RESID 14 (A): N 122.557 122.557 121.597 0.960 RESID 14 (A): HA 4.208 4.208 4.140 0.068 RESID 14 (A): C 179.168 179.168 179.235 -0.067 RESID 14 (A): CA 54.063 54.063 54.522 -0.459 RESID 14 (A): CB 18.974 18.974 18.390 0.584 RESID 14 (A): H 8.251 8.251 7.723 0.528 RESID 15 (D): N 120.191 120.191 120.349 -0.158 RESID 15 (D): HA 4.495 4.495 4.533 -0.038 RESID 15 (D): C 178.121 178.121 178.399 -0.278 RESID 15 (D): CA 55.503 55.503 56.581 -1.078 RESID 15 (D): CB 40.585 40.585 40.649 -0.064 RESID 15 (D): H 8.049 8.049 7.626 0.423 RESID 16 (L): N 122.661 122.661 121.018 1.643 RESID 16 (L): HA 4.003 4.003 3.871 0.132 RESID 16 (L): C 178.320 178.320 178.618 -0.298 RESID 16 (L): CA 57.735 57.735 58.206 -0.471 RESID 16 (L): CB 41.917 41.917 41.902 0.015 RESID 16 (L): H 8.258 8.258 8.204 0.054 RESID 17 (D): N 119.364 119.364 118.006 1.358 RESID 17 (D): HA 4.243 4.243 4.260 -0.017 RESID 17 (D): C 178.534 178.534 177.737 0.797 RESID 17 (D): CA 58.094 58.094 57.293 0.801 RESID 17 (D): CB 41.455 41.455 40.852 0.603 RESID 17 (D): H 8.299 8.299 8.249 0.050 RESID 18 (A): N 121.057 121.057 121.752 -0.695 RESID 18 (A): HA 4.125 4.125 4.179 -0.054 RESID 18 (A): C 180.942 180.942 179.597 1.345 RESID 18 (A): CA 54.947 54.947 54.739 0.208 RESID 18 (A): CB 18.217 18.217 18.534 -0.317 RESID 18 (A): H 7.851 7.851 7.423 0.428 RESID 19 (L): N 122.159 122.159 120.236 1.923 RESID 19 (L): HA 3.975 3.975 4.095 -0.120 RESID 19 (L): C 178.447 178.447 178.541 -0.094 RESID 19 (L): CA 58.814 58.814 57.532 1.282 RESID 19 (L): CB 42.373 42.373 41.992 0.381 RESID 19 (L): H 7.941 7.941 7.590 0.351 RESID 20 (L): N 119.065 119.065 118.550 0.515 RESID 20 (L): HA 3.710 3.710 3.917 -0.207 RESID 20 (L): C 179.763 179.763 179.138 0.625 RESID 20 (L): CA 58.397 58.397 58.441 -0.044 RESID 20 (L): CB 39.866 39.866 41.303 -1.437 RESID 20 (L): H 8.454 8.454 8.528 -0.074 RESID 21 (S): N 115.603 115.603 113.845 1.758 RESID 21 (S): HA 4.199 4.199 4.159 0.040 RESID 21 (S): C 175.002 175.002 175.719 -0.717 RESID 21 (S): CA 62.502 62.502 60.850 1.652 RESID 21 (S): CB 62.806 62.806 63.112 -0.306 RESID 21 (S): H 8.248 8.248 7.741 0.507 RESID 22 (A): N 123.437 123.437 123.376 0.061 RESID 22 (A): HA 4.066 4.066 4.250 -0.184 RESID 22 (A): C 180.273 180.273 178.459 1.814 RESID 22 (A): CA 55.487 55.487 54.571 0.916 RESID 22 (A): CB 18.231 18.231 18.895 -0.664 RESID 22 (A): H 7.982 7.982 7.521 0.461 RESID 23 (V): N 119.580 119.580 120.090 -0.510 RESID 23 (V): HA 4.233 4.233 4.246 -0.013 RESID 23 (V): C 180.144 180.144 178.175 1.969 RESID 23 (V): CA 65.474 65.474 64.555 0.919 RESID 23 (V): CB 32.211 32.211 31.486 0.724 RESID 23 (V): H 8.382 8.382 7.737 0.645 RESID 24 (R): N 122.585 122.585 120.033 2.552 RESID 24 (R): HA 3.921 3.921 3.922 -0.001 RESID 24 (R): C 177.169 177.169 177.154 0.015 RESID 24 (R): CA 59.514 59.514 58.251 1.263 RESID 24 (R): CB 29.895 29.895 29.931 -0.036 RESID 24 (R): H 8.589 8.589 8.243 0.346 RESID 25 (D): N 115.538 115.538 117.155 -1.617 RESID 25 (D): C 175.579 175.579 175.548 0.031 RESID 25 (D): CA 54.353 54.353 52.938 1.415 RESID 25 (D): CB 40.715 40.715 41.113 -0.398 RESID 25 (D): H 8.083 8.083 7.922 0.161 RESID 26 (N): N 113.668 113.668 115.959 -2.291 RESID 26 (N): HA 4.492 4.492 4.327 0.165 RESID 26 (N): C 174.953 174.953 175.604 -0.651 RESID 26 (N): CA 55.223 55.223 54.498 0.725 RESID 26 (N): CB 37.451 37.451 37.814 -0.363 RESID 26 (N): H 7.860 7.860 7.850 0.010 RESID 27 (R): N 117.078 117.078 116.161 0.917 RESID 27 (R): HA 4.303 4.303 4.288 0.015 RESID 27 (R): C 176.011 176.011 175.602 0.409 RESID 27 (R): CA 57.582 57.582 56.792 0.790 RESID 27 (R): CB 31.374 31.374 31.455 -0.081 RESID 27 (R): H 8.700 8.700 8.264 0.436 RESID 28 (L): N 119.538 119.538 120.730 -1.192 RESID 28 (L): HA 4.626 4.626 4.553 0.073 RESID 28 (L): C 175.563 175.563 175.340 0.223 RESID 28 (L): CA 53.403 53.403 53.380 0.023 RESID 28 (L): CB 46.720 46.720 44.944 1.776 RESID 28 (L): H 7.101 7.101 7.551 -0.450 RESID 29 (S): N 119.714 119.714 119.952 -0.238 RESID 29 (S): HA 4.512 4.512 4.623 -0.111 RESID 29 (S): C 174.769 174.769 175.947 -1.178 RESID 29 (S): CA 56.883 56.883 57.391 -0.508 RESID 29 (S): CB 65.067 65.067 64.904 0.163 RESID 29 (S): H 8.885 8.885 8.594 0.291 RESID 30 (I): N 121.990 121.990 124.402 -2.412 RESID 30 (I): HA 3.564 3.564 3.735 -0.171 RESID 30 (I): C 177.419 177.419 177.968 -0.549 RESID 30 (I): CA 65.706 65.706 64.758 0.948 RESID 30 (I): CB 37.132 37.132 37.350 -0.218 RESID 30 (I): H 8.953 8.953 8.827 0.126 RESID 31 (E): N 117.222 117.222 118.022 -0.800 RESID 31 (E): HA 3.863 3.863 4.184 -0.321 RESID 31 (E): C 179.559 179.559 178.922 0.637 RESID 31 (E): CA 60.514 60.514 58.842 1.672 RESID 31 (E): CB 29.046 29.046 29.109 -0.063 RESID 31 (E): H 8.669 8.669 8.631 0.038 RESID 32 (Q): N 118.595 118.595 119.122 -0.527 RESID 32 (Q): HA 4.045 4.045 4.154 -0.109 RESID 32 (Q): C 179.113 179.113 178.232 0.881 RESID 32 (Q): CA 58.501 58.501 58.249 0.252 RESID 32 (Q): CB 29.286 29.286 28.043 1.243 RESID 32 (Q): H 7.949 7.949 8.376 -0.427 RESID 33 (A): N 123.062 123.062 122.512 0.550 RESID 33 (A): HA 3.913 3.913 4.127 -0.214 RESID 33 (A): C 178.918 178.918 179.879 -0.961 RESID 33 (A): CA 55.538 55.538 55.186 0.352 RESID 33 (A): CB 19.146 19.146 18.249 0.897 RESID 33 (A): H 8.520 8.520 8.524 -0.004 RESID 34 (V): N 115.551 115.551 118.405 -2.854 RESID 34 (V): HA 3.383 3.383 3.773 -0.390 RESID 34 (V): C 179.013 179.013 178.212 0.801 RESID 34 (V): CA 67.031 67.031 66.565 0.466 RESID 34 (V): CB 31.575 31.575 30.947 0.628 RESID 34 (V): H 8.469 8.469 7.647 0.822 RESID 35 (T): N 114.806 114.806 115.295 -0.489 RESID 35 (T): HA 4.012 4.012 4.176 -0.164 RESID 35 (T): C 176.151 176.151 176.187 -0.036 RESID 35 (T): CA 65.944 65.944 65.430 0.514 RESID 35 (T): CB 68.902 68.902 68.832 0.070 RESID 35 (T): H 7.598 7.598 7.712 -0.114 RESID 36 (L): N 120.922 120.922 120.678 0.244 RESID 36 (L): HA 4.183 4.183 4.298 -0.115 RESID 36 (L): C 177.940 177.940 178.641 -0.701 RESID 36 (L): CA 56.610 56.610 56.097 0.513 RESID 36 (L): CB 42.277 42.277 42.091 0.186 RESID 36 (L): H 7.516 7.516 8.069 -0.553 RESID 37 (L): N 118.066 118.066 120.274 -2.208 RESID 37 (L): HA 4.337 4.337 4.178 0.159 RESID 37 (L): C 177.013 177.013 177.143 -0.130 RESID 37 (L): CA 54.877 54.877 56.748 -1.871 RESID 37 (L): CB 43.021 43.021 42.983 0.038 RESID 37 (L): H 7.444 7.444 7.732 -0.288 RESID 38 (T): N 116.689 116.689 114.410 2.279 RESID 38 (T): HA 4.469 4.469 4.035 0.434 RESID 38 (T): CA 61.736 61.736 62.109 -0.373 RESID 38 (T): CB 69.544 69.544 67.208 2.336 RESID 38 (T): H 7.925 7.925 7.735 0.190 RESID 39 (P): HA 4.473 4.473 4.421 0.052 RESID 39 (P): C 177.055 177.055 177.290 -0.235 RESID 39 (P): CA 63.505 63.505 62.509 0.996 RESID 39 (P): CB 32.140 32.140 32.127 0.013 RESID 40 (R): N 120.701 120.701 119.348 1.353 RESID 40 (R): HA 4.307 4.307 4.131 0.176 RESID 40 (R): C 176.527 176.527 176.429 0.098 RESID 40 (R): CA 56.307 56.307 56.041 0.266 RESID 40 (R): CB 30.797 30.797 29.628 1.169 RESID 40 (R): H 8.384 8.384 8.566 -0.182 RESID 41 (R): N 121.467 121.467 117.323 4.144 RESID 41 (R): HA 4.381 4.381 4.053 0.328 RESID 41 (R): C 176.791 176.791 176.313 0.478 RESID 41 (R): CA 56.227 56.227 56.098 0.129 RESID 41 (R): CB 30.869 30.869 27.235 3.634 RESID 41 (R): H 8.367 8.367 8.090 0.277 RESID 42 (G): N 110.418 110.418 105.673 4.745 RESID 42 (G): CA 45.347 45.347 44.248 1.099 RESID 42 (G): H 8.538 8.538 7.588 0.950 RESID 44 (G): C 174.487 174.487 174.312 0.175 RESID 45 (S): N 115.788 115.788 117.290 -1.502 RESID 45 (S): HA 4.515 4.515 4.416 0.099 RESID 45 (S): C 175.337 175.337 175.001 0.336 RESID 45 (S): CA 58.590 58.590 58.949 -0.359 RESID 45 (S): CB 63.920 63.920 63.987 -0.067 RESID 45 (S): H 8.422 8.422 7.947 0.475 RESID 46 (G): N 111.003 111.003 107.894 3.109 RESID 46 (G): C 174.837 174.837 173.790 1.047 RESID 46 (G): CA 45.497 45.497 45.089 0.408 RESID 46 (G): H 8.600 8.600 7.719 0.881 RESID 47 (G): N 108.933 108.933 107.911 1.022 RESID 47 (G): C 174.864 174.864 175.415 -0.551 RESID 47 (G): H 8.398 8.398 8.209 0.189 RESID 48 (G): N 108.905 108.905 108.058 0.847 RESID 48 (G): C 174.496 174.496 174.845 -0.349 RESID 48 (G): H 8.418 8.418 8.341 0.077 RESID 49 (S): N 115.575 115.575 117.846 -2.271 RESID 49 (S): HA 4.439 4.439 4.397 0.042 RESID 49 (S): C 174.539 174.539 174.384 0.155 RESID 49 (S): CA 58.826 58.826 58.296 0.530 RESID 49 (S): CB 64.100 64.100 63.699 0.401 RESID 49 (S): H 8.292 8.292 8.330 -0.038 RESID 50 (M): N 121.907 121.907 120.401 1.506 RESID 50 (M): HA 4.445 4.445 4.152 0.293 RESID 50 (M): C 175.456 175.456 175.318 0.138 RESID 50 (M): CA 55.951 55.951 55.490 0.461 RESID 50 (M): CB 33.967 33.967 30.212 3.755 RESID 50 (M): H 8.310 8.310 8.579 -0.269 RESID 51 (D): N 122.904 122.904 119.892 3.012 RESID 51 (D): HA 4.641 4.641 4.638 0.003 RESID 51 (D): C 176.239 176.239 176.553 -0.314 RESID 51 (D): CA 53.511 53.511 53.720 -0.209 RESID 51 (D): CB 41.513 41.513 43.211 -1.698 RESID 51 (D): H 8.506 8.506 7.890 0.616 RESID 52 (A): N 123.354 123.354 126.805 -3.451 RESID 52 (A): HA 3.846 3.846 4.028 -0.182 RESID 52 (A): C 178.517 178.517 179.017 -0.500 RESID 52 (A): CA 55.598 55.598 55.443 0.155 RESID 52 (A): CB 18.617 18.617 18.542 0.075 RESID 52 (A): H 8.506 8.506 8.660 -0.154 RESID 53 (K): N 117.034 117.034 118.707 -1.673 RESID 53 (K): HA 3.598 3.598 4.021 -0.423 RESID 53 (K): C 179.171 179.171 178.366 0.805 RESID 53 (K): CA 60.402 60.402 59.290 1.112 RESID 53 (K): CB 32.058 32.058 31.751 0.307 RESID 53 (K): H 8.407 8.407 8.511 -0.104 RESID 54 (E): N 123.212 123.212 119.231 3.981 RESID 54 (E): HA 4.073 4.073 4.181 -0.108 RESID 54 (E): C 178.526 178.526 179.095 -0.569 RESID 54 (E): CA 59.744 59.744 58.865 0.879 RESID 54 (E): CB 29.338 29.338 29.143 0.195 RESID 54 (E): H 8.005 8.005 7.711 0.294 RESID 55 (I): N 119.567 119.567 121.138 -1.571 RESID 55 (I): HA 3.429 3.429 3.756 -0.327 RESID 55 (I): C 177.999 177.999 178.174 -0.175 RESID 55 (I): CA 65.612 65.612 65.707 -0.095 RESID 55 (I): CB 38.711 38.711 38.029 0.682 RESID 55 (I): H 8.088 8.088 8.139 -0.051 RESID 56 (L): N 116.646 116.646 119.898 -3.252 RESID 56 (L): HA 4.004 4.004 4.181 -0.177 RESID 56 (L): C 178.636 178.636 179.439 -0.803 RESID 56 (L): CA 58.064 58.064 58.114 -0.049 RESID 56 (L): CB 42.944 42.944 40.281 2.663 RESID 56 (L): H 8.477 8.477 8.647 -0.170 RESID 57 (T): N 117.148 117.148 115.892 1.256 RESID 57 (T): HA 3.833 3.833 3.995 -0.162 RESID 57 (T): C 175.836 175.836 176.888 -1.052 RESID 57 (T): CA 67.615 67.615 67.186 0.429 RESID 57 (T): CB 68.860 68.860 68.480 0.380 RESID 57 (T): H 8.260 8.260 7.760 0.500 RESID 58 (R): N 120.818 120.818 121.465 -0.647 RESID 58 (R): HA 4.248 4.248 4.066 0.182 RESID 58 (R): C 179.476 179.476 178.204 1.272 RESID 58 (R): CA 59.275 59.275 59.532 -0.257 RESID 58 (R): CB 30.548 30.548 30.143 0.405 RESID 58 (R): H 8.202 8.202 7.850 0.352 RESID 59 (F): N 119.668 119.668 121.198 -1.530 RESID 59 (F): HA 4.748 4.748 4.359 0.389 RESID 59 (F): C 178.260 178.260 177.495 0.765 RESID 59 (F): CA 60.277 60.277 60.293 -0.016 RESID 59 (F): CB 39.220 39.220 39.397 -0.177 RESID 59 (F): H 8.615 8.615 8.600 0.015 RESID 60 (K): N 123.687 123.687 119.450 4.237 RESID 60 (K): HA 3.487 3.487 3.862 -0.375 RESID 60 (K): C 177.801 177.801 178.114 -0.313 RESID 60 (K): CA 59.825 59.825 59.155 0.670 RESID 60 (K): CB 32.416 32.416 32.282 0.133 RESID 60 (K): H 8.800 8.800 8.505 0.295 RESID 61 (D): N 116.083 116.083 117.219 -1.136 RESID 61 (D): HA 4.593 4.593 4.522 0.071 RESID 61 (D): C 177.052 177.052 176.729 0.323 RESID 61 (D): CA 54.919 54.919 54.511 0.408 RESID 61 (D): CB 41.006 41.006 41.121 -0.115 RESID 61 (D): H 8.107 8.107 7.828 0.279 RESID 62 (G): N 107.294 107.294 105.975 1.319 RESID 62 (G): C 175.018 175.018 175.817 -0.799 RESID 62 (G): CA 45.385 45.385 45.275 0.110 RESID 62 (G): H 7.625 7.625 7.285 0.340 RESID 63 (G): N 109.718 109.718 108.043 1.675 RESID 63 (G): C 173.393 173.393 174.474 -1.081 RESID 63 (G): CA 45.737 45.737 44.962 0.775 RESID 63 (G): H 8.687 8.687 8.026 0.661 RESID 64 (L): N 119.332 119.332 121.238 -1.906 RESID 64 (L): HA 4.718 4.718 4.740 -0.022 RESID 64 (L): C 175.357 175.357 175.073 0.284 RESID 64 (L): CA 53.937 53.937 53.855 0.082 RESID 64 (L): CB 47.077 47.077 45.316 1.761 RESID 64 (L): H 7.034 7.034 7.361 -0.327 RESID 65 (D): N 121.569 121.569 125.721 -4.152 RESID 65 (D): HA 4.793 4.793 4.944 -0.151 RESID 65 (D): C 175.652 175.652 177.222 -1.570 RESID 65 (D): CA 52.877 52.877 54.497 -1.620 RESID 65 (D): CB 41.818 41.818 43.484 -1.666 RESID 65 (D): H 8.287 8.287 8.734 -0.447 RESID 66 (R): N 120.199 120.199 122.013 -1.814 RESID 66 (R): HA 3.755 3.755 3.954 -0.199 RESID 66 (R): C 177.271 177.271 178.210 -0.939 RESID 66 (R): CA 60.564 60.564 59.739 0.825 RESID 66 (R): CB 30.849 30.849 30.373 0.476 RESID 66 (R): H 8.860 8.860 8.967 -0.107 RESID 67 (A): N 120.212 120.212 120.134 0.078 RESID 67 (A): HA 4.084 4.084 4.168 -0.084 RESID 67 (A): C 181.015 181.015 179.614 1.401 RESID 67 (A): CA 55.176 55.176 54.888 0.288 RESID 67 (A): CB 17.841 17.841 18.099 -0.258 RESID 67 (A): H 8.339 8.339 8.490 -0.151 RESID 68 (A): N 122.433 122.433 121.041 1.392 RESID 68 (A): HA 4.155 4.155 4.138 0.017 RESID 68 (A): C 180.071 180.071 179.417 0.654 RESID 68 (A): CA 54.950 54.950 54.445 0.505 RESID 68 (A): CB 19.247 19.247 18.258 0.989 RESID 68 (A): H 8.184 8.184 7.608 0.576 RESID 69 (A): N 119.845 119.845 121.987 -2.142 RESID 69 (A): HA 3.832 3.832 3.767 0.065 RESID 69 (A): C 178.826 178.826 179.303 -0.477 RESID 69 (A): CA 55.530 55.530 55.049 0.481 RESID 69 (A): CB 17.977 17.977 18.046 -0.069 RESID 69 (A): H 8.511 8.511 8.484 0.027 RESID 70 (Q): N 116.137 116.137 118.268 -2.131 RESID 70 (Q): HA 3.600 3.600 3.829 -0.229 RESID 70 (Q): C 177.832 177.832 178.495 -0.663 RESID 70 (Q): CA 60.050 60.050 58.805 1.245 RESID 70 (Q): CB 28.175 28.175 28.597 -0.422 RESID 70 (Q): H 8.528 8.528 8.340 0.188 RESID 71 (A): N 120.118 120.118 123.140 -3.022 RESID 71 (A): HA 4.063 4.063 3.988 0.075 RESID 71 (A): C 180.495 180.495 179.586 0.909 RESID 71 (A): CA 55.178 55.178 55.226 -0.048 RESID 71 (A): CB 17.896 17.896 18.509 -0.613 RESID 71 (A): H 7.625 7.625 7.698 -0.073 RESID 72 (L): N 117.959 117.959 119.283 -1.324 RESID 72 (L): HA 4.173 4.173 4.134 0.039 RESID 72 (L): C 180.674 180.674 179.563 1.111 RESID 72 (L): CA 57.554 57.554 57.464 0.090 RESID 72 (L): CB 42.767 42.767 41.415 1.352 RESID 72 (L): H 8.068 8.068 8.197 -0.129 RESID 73 (L): N 119.237 119.237 117.303 1.934 RESID 73 (L): HA 4.114 4.114 3.971 0.143 RESID 73 (L): C 177.691 177.691 178.568 -0.877 RESID 73 (L): CA 56.724 56.724 56.996 -0.272 RESID 73 (L): CB 42.589 42.589 41.722 0.867 RESID 73 (L): H 8.251 8.251 8.074 0.177 RESID 74 (A): N 120.421 120.421 117.484 2.937 RESID 74 (A): HA 4.288 4.288 4.268 0.020 RESID 74 (A): C 178.222 178.222 177.947 0.275 RESID 74 (A): CA 52.861 52.861 52.179 0.682 RESID 74 (A): CB 19.198 19.198 19.233 -0.035 RESID 74 (A): H 7.765 7.765 7.600 0.165 RESID 75 (G): N 106.485 106.485 105.859 0.626 RESID 75 (G): C 174.299 174.299 174.569 -0.270 RESID 75 (G): CA 45.787 45.787 45.385 0.403 RESID 75 (G): H 7.895 7.895 7.508 0.387 RESID 76 (R): N 119.703 119.703 119.386 0.317 RESID 76 (R): HA 4.502 4.502 4.749 -0.247 RESID 76 (R): C 175.750 175.750 175.523 0.227 RESID 76 (R): CA 55.407 55.407 53.888 1.520 RESID 76 (R): CB 31.303 31.303 32.063 -0.760 RESID 76 (R): H 8.110 8.110 8.307 -0.197 RESID 77 (T): N 116.771 116.771 114.363 2.408 RESID 77 (T): HA 4.582 4.582 4.474 0.108 RESID 77 (T): CA 59.920 59.920 59.840 0.080 RESID 77 (T): CB 69.810 69.810 68.310 1.500 RESID 77 (T): H 8.181 8.181 8.149 0.032 RESID 78 (P): HA 4.368 4.368 4.322 0.046 RESID 78 (P): C 176.366 176.366 177.595 -1.229 RESID 78 (P): CA 63.154 63.154 62.832 0.322 RESID 78 (P): CB 32.108 32.108 32.134 -0.026 RESID 79 (A): N 124.715 124.715 124.384 0.331 RESID 79 (A): HA 4.246 4.246 4.251 -0.005 RESID 79 (A): C 177.314 177.314 177.104 0.210 RESID 79 (A): CA 52.398 52.398 51.480 0.918 RESID 79 (A): CB 19.306 19.306 17.416 1.890 RESID 79 (A): H 8.417 8.417 8.387 0.030 RESID 80 (A): N 123.467 123.467 121.713 1.754 RESID 80 (A): HA 4.290 4.290 4.342 -0.052 RESID 80 (A): C 177.000 177.000 176.710 0.290 RESID 80 (A): CA 52.010 52.010 52.848 -0.838 RESID 80 (A): CB 19.447 19.447 19.747 -0.300 RESID 80 (A): H 8.232 8.232 7.529 0.703 RESID 81 (A): N 125.029 125.029 124.943 0.086 RESID 81 (A): HA 4.562 4.562 4.707 -0.145 RESID 81 (A): CA 50.431 50.431 51.072 -0.641 RESID 81 (A): CB 19.480 19.480 19.745 -0.265 RESID 81 (A): H 8.250 8.250 8.239 0.011 RESID 82 (P): HA 4.412 4.412 4.562 -0.150 RESID 82 (P): C 176.531 176.531 175.627 0.904 RESID 82 (P): CA 62.998 62.998 63.117 -0.119 RESID 82 (P): CB 32.083 32.083 30.464 1.619 RESID 83 (R): N 122.956 122.956 122.630 0.326 RESID 83 (R): HA 4.611 4.611 4.631 -0.020 RESID 83 (R): CA 53.778 53.778 53.553 0.225 RESID 83 (R): CB 30.242 30.242 32.256 -2.014 RESID 83 (R): H 8.384 8.384 7.763 0.621 N HA C CA CB H RESID 3 (G): -0.289 ----- -0.638 0.242 ----- 0.049 RESID 4 (S): -2.681 -0.066 0.465 0.330 0.401 -0.221 RESID 5 (Y): -1.076 0.297 -0.326 -0.299 -0.475 0.736 RESID 6 (T): -0.622 0.133 0.086 -0.014 0.622 0.476 RESID 7 (G): 1.515 ----- -0.872 0.319 ----- 0.392 RESID 8 (A): 3.309 0.534 0.787 0.077 1.952 0.848 RESID 9 (G): 1.581 ----- 0.450 0.215 ----- 0.824 RESID 10 (E): 0.469 -0.030 ----- 0.986 -0.284 0.031 RESID 11 (P): ----- -0.064 0.484 0.308 -0.229 ----- RESID 12 (S): 1.389 -0.069 -1.300 0.930 0.419 0.201 RESID 13 (Q): -5.245 0.073 0.940 -0.737 0.449 -0.434 RESID 14 (A): 0.960 0.068 -0.067 -0.459 0.584 0.528 RESID 15 (D): -0.158 -0.038 -0.278 -1.078 -0.064 0.423 RESID 16 (L): 1.643 0.132 -0.298 -0.471 0.015 0.054 RESID 17 (D): 1.358 -0.017 0.797 0.801 0.603 0.050 RESID 18 (A): -0.695 -0.054 1.345 0.208 -0.317 0.428 RESID 19 (L): 1.923 -0.120 -0.094 1.282 0.381 0.351 RESID 20 (L): 0.515 -0.207 0.625 -0.044 -1.437 -0.074 RESID 21 (S): 1.758 0.040 -0.717 1.652 -0.306 0.507 RESID 22 (A): 0.061 -0.184 1.814 0.916 -0.664 0.461 RESID 23 (V): -0.510 -0.013 1.969 0.919 0.724 0.645 RESID 24 (R): 2.552 -0.001 0.015 1.263 -0.036 0.346 RESID 25 (D): -1.617 ----- 0.031 1.415 -0.398 0.161 RESID 26 (N): -2.291 0.165 -0.651 0.725 -0.363 0.010 RESID 27 (R): 0.917 0.015 0.409 0.790 -0.081 0.436 RESID 28 (L): -1.192 0.073 0.223 0.023 1.776 -0.450 RESID 29 (S): -0.238 -0.111 -1.178 -0.508 0.163 0.291 RESID 30 (I): -2.412 -0.171 -0.549 0.948 -0.218 0.126 RESID 31 (E): -0.800 -0.321 0.637 1.672 -0.063 0.038 RESID 32 (Q): -0.527 -0.109 0.881 0.252 1.243 -0.427 RESID 33 (A): 0.550 -0.214 -0.961 0.352 0.897 -0.004 RESID 34 (V): -2.854 -0.390 0.801 0.466 0.628 0.822 RESID 35 (T): -0.489 -0.164 -0.036 0.514 0.070 -0.114 RESID 36 (L): 0.244 -0.115 -0.701 0.513 0.186 -0.553 RESID 37 (L): -2.208 0.159 -0.130 -1.871 0.038 -0.288 RESID 38 (T): 2.279 0.434 ----- -0.373 2.336 0.190 RESID 39 (P): ----- 0.052 -0.235 0.996 0.013 ----- RESID 40 (R): 1.353 0.176 0.098 0.266 1.169 -0.182 RESID 41 (R): 4.144 0.328 0.478 0.129 3.634 0.277 RESID 42 (G): 4.745 ----- ----- 1.099 ----- 0.950 RESID 44 (G): ----- ----- 0.175 ----- ----- ----- RESID 45 (S): -1.502 0.099 0.336 -0.359 -0.067 0.475 RESID 46 (G): 3.109 ----- 1.047 0.408 ----- 0.881 RESID 47 (G): 1.022 ----- -0.551 ----- ----- 0.189 RESID 48 (G): 0.847 ----- -0.349 ----- ----- 0.077 RESID 49 (S): -2.271 0.042 0.155 0.530 0.401 -0.038 RESID 50 (M): 1.506 0.293 0.138 0.461 3.755 -0.269 RESID 51 (D): 3.012 0.003 -0.314 -0.209 -1.698 0.616 RESID 52 (A): -3.451 -0.182 -0.500 0.155 0.075 -0.154 RESID 53 (K): -1.673 -0.423 0.805 1.112 0.307 -0.104 RESID 54 (E): 3.981 -0.108 -0.569 0.879 0.195 0.294 RESID 55 (I): -1.571 -0.327 -0.175 -0.095 0.682 -0.051 RESID 56 (L): -3.252 -0.177 -0.803 -0.049 2.663 -0.170 RESID 57 (T): 1.256 -0.162 -1.052 0.429 0.380 0.500 RESID 58 (R): -0.647 0.182 1.272 -0.257 0.405 0.352 RESID 59 (F): -1.530 0.389 0.765 -0.016 -0.177 0.015 RESID 60 (K): 4.237 -0.375 -0.313 0.670 0.133 0.295 RESID 61 (D): -1.136 0.071 0.323 0.408 -0.115 0.279 RESID 62 (G): 1.319 ----- -0.799 0.110 ----- 0.340 RESID 63 (G): 1.675 ----- -1.081 0.775 ----- 0.661 RESID 64 (L): -1.906 -0.022 0.284 0.082 1.761 -0.327 RESID 65 (D): -4.152 -0.151 -1.570 -1.620 -1.666 -0.447 RESID 66 (R): -1.814 -0.199 -0.939 0.825 0.476 -0.107 RESID 67 (A): 0.078 -0.084 1.401 0.288 -0.258 -0.151 RESID 68 (A): 1.392 0.017 0.654 0.505 0.989 0.576 RESID 69 (A): -2.142 0.065 -0.477 0.481 -0.069 0.027 RESID 70 (Q): -2.131 -0.229 -0.663 1.245 -0.422 0.188 RESID 71 (A): -3.022 0.075 0.909 -0.048 -0.613 -0.073 RESID 72 (L): -1.324 0.039 1.111 0.090 1.352 -0.129 RESID 73 (L): 1.934 0.143 -0.877 -0.272 0.867 0.177 RESID 74 (A): 2.937 0.020 0.275 0.682 -0.035 0.165 RESID 75 (G): 0.626 ----- -0.270 0.403 ----- 0.387 RESID 76 (R): 0.317 -0.247 0.227 1.520 -0.760 -0.197 RESID 77 (T): 2.408 0.108 ----- 0.080 1.500 0.032 RESID 78 (P): ----- 0.046 -1.229 0.322 -0.026 ----- RESID 79 (A): 0.331 -0.005 0.210 0.918 1.890 0.030 RESID 80 (A): 1.754 -0.052 0.290 -0.838 -0.300 0.703 RESID 81 (A): 0.086 -0.145 ----- -0.641 -0.265 0.011 RESID 82 (P): ----- -0.150 0.904 -0.119 1.619 ----- RESID 83 (R): 0.326 -0.020 ----- 0.225 -2.014 0.621 DATA CS_STAT_INFO N RMS: 2.070 ppm Count: 75 Average Difference: -0.107 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 85 Average Difference: -0.019 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.758 ppm Count: 75 Average Difference: -0.032 +/- 0.762 ppm DATA CS_STAT_INFO CA RMS: 0.735 ppm Count: 78 Average Difference: -0.314 +/- 0.669 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 70 Average Difference: -0.338 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 75 Average Difference: -0.181 +/- 0.356 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.522 -0.050 RESID 2 (P): C 177.459 177.459 177.322 0.137 RESID 2 (P): CA 63.574 63.574 63.981 -0.407 RESID 2 (P): CB 32.146 32.146 32.523 -0.377 RESID 3 (G): N 109.882 109.882 108.692 1.190 RESID 3 (G): C 174.103 174.103 173.517 0.586 RESID 3 (G): CA 45.272 45.272 45.115 0.157 RESID 3 (G): H 8.645 8.645 8.529 0.116 RESID 4 (S): N 115.534 115.534 115.412 0.122 RESID 4 (S): HA 4.438 4.438 4.620 -0.182 RESID 4 (S): C 174.137 174.137 172.986 1.151 RESID 4 (S): CA 58.319 58.319 57.639 0.680 RESID 4 (S): CB 63.864 63.864 64.804 -0.940 RESID 4 (S): H 8.127 8.127 7.814 0.313 RESID 5 (Y): N 122.533 122.533 122.335 0.198 RESID 5 (Y): HA 4.670 4.670 4.810 -0.140 RESID 5 (Y): C 176.109 176.109 175.489 0.620 RESID 5 (Y): CA 58.115 58.115 59.085 -0.970 RESID 5 (Y): CB 38.855 38.855 39.069 -0.214 RESID 5 (Y): H 8.349 8.349 8.503 -0.154 RESID 6 (T): N 116.290 116.290 118.571 -2.281 RESID 6 (T): HA 4.305 4.305 4.321 -0.016 RESID 6 (T): C 174.899 174.899 173.266 1.633 RESID 6 (T): CA 61.743 61.743 60.834 0.909 RESID 6 (T): CB 69.859 69.859 69.458 0.401 RESID 6 (T): H 8.177 8.177 7.391 0.786 RESID 7 (G): N 110.576 110.576 109.235 1.341 RESID 7 (G): C 173.596 173.596 173.342 0.254 RESID 7 (G): CA 45.347 45.347 44.832 0.515 RESID 7 (G): H 7.646 7.646 8.275 -0.629 RESID 8 (A): N 123.499 123.499 122.904 0.595 RESID 8 (A): HA 4.355 4.355 4.420 -0.065 RESID 8 (A): C 178.119 178.119 178.120 -0.001 RESID 8 (A): CA 52.547 52.547 51.847 0.700 RESID 8 (A): CB 19.387 19.387 19.610 -0.223 RESID 8 (A): H 8.171 8.171 8.211 -0.040 RESID 9 (G): N 108.467 108.467 108.179 0.288 RESID 9 (G): C 173.664 173.664 173.765 -0.101 RESID 9 (G): CA 45.129 45.129 44.558 0.571 RESID 9 (G): H 8.398 8.398 8.291 0.107 RESID 10 (E): N 121.535 121.535 120.923 0.612 RESID 10 (E): HA 4.598 4.598 4.421 0.177 RESID 10 (E): CA 54.252 54.252 55.231 -0.979 RESID 10 (E): CB 29.959 29.959 29.986 -0.027 RESID 10 (E): H 8.230 8.230 8.408 -0.178 RESID 11 (P): HA 4.454 4.454 4.415 0.039 RESID 11 (P): C 176.799 176.799 176.017 0.782 RESID 11 (P): CA 63.302 63.302 62.770 0.532 RESID 11 (P): CB 32.024 32.024 32.704 -0.680 RESID 12 (S): N 117.122 117.122 116.141 0.981 RESID 12 (S): HA 4.469 4.469 4.523 -0.054 RESID 12 (S): C 174.904 174.904 176.462 -1.558 RESID 12 (S): CA 57.876 57.876 56.851 1.025 RESID 12 (S): CB 64.624 64.624 64.515 0.109 RESID 12 (S): H 8.721 8.721 8.608 0.113 RESID 13 (Q): N 121.678 121.678 125.626 -3.948 RESID 13 (Q): HA 4.120 4.120 4.061 0.059 RESID 13 (Q): C 178.113 178.113 177.037 1.076 RESID 13 (Q): CA 57.857 57.857 58.561 -0.704 RESID 13 (Q): CB 28.742 28.742 28.283 0.459 RESID 13 (Q): H 8.660 8.660 9.023 -0.363 RESID 14 (A): N 122.557 122.557 121.877 0.680 RESID 14 (A): HA 4.208 4.208 4.152 0.056 RESID 14 (A): C 179.168 179.168 178.976 0.192 RESID 14 (A): CA 54.063 54.063 54.769 -0.706 RESID 14 (A): CB 18.974 18.974 18.437 0.537 RESID 14 (A): H 8.251 8.251 7.789 0.462 RESID 15 (D): N 120.191 120.191 120.505 -0.314 RESID 15 (D): HA 4.495 4.495 4.418 0.077 RESID 15 (D): C 178.121 178.121 178.526 -0.405 RESID 15 (D): CA 55.503 55.503 57.152 -1.649 RESID 15 (D): CB 40.585 40.585 40.397 0.188 RESID 15 (D): H 8.049 8.049 7.554 0.495 RESID 16 (L): N 122.661 122.661 120.521 2.140 RESID 16 (L): HA 4.003 4.003 3.906 0.097 RESID 16 (L): C 178.320 178.320 178.510 -0.190 RESID 16 (L): CA 57.735 57.735 58.009 -0.274 RESID 16 (L): CB 41.917 41.917 41.866 0.051 RESID 16 (L): H 8.258 8.258 7.958 0.300 RESID 17 (D): N 119.364 119.364 119.053 0.311 RESID 17 (D): HA 4.243 4.243 4.197 0.046 RESID 17 (D): C 178.534 178.534 177.896 0.638 RESID 17 (D): CA 58.094 58.094 57.654 0.440 RESID 17 (D): CB 41.455 41.455 40.825 0.630 RESID 17 (D): H 8.299 8.299 8.284 0.015 RESID 18 (A): N 121.057 121.057 121.764 -0.707 RESID 18 (A): HA 4.125 4.125 4.151 -0.026 RESID 18 (A): C 180.942 180.942 179.738 1.204 RESID 18 (A): CA 54.947 54.947 54.991 -0.044 RESID 18 (A): CB 18.217 18.217 18.497 -0.280 RESID 18 (A): H 7.851 7.851 7.605 0.246 RESID 19 (L): N 122.159 122.159 120.009 2.150 RESID 19 (L): HA 3.975 3.975 4.046 -0.071 RESID 19 (L): C 178.447 178.447 178.739 -0.292 RESID 19 (L): CA 58.814 58.814 57.818 0.996 RESID 19 (L): CB 42.373 42.373 42.202 0.171 RESID 19 (L): H 7.941 7.941 7.593 0.348 RESID 20 (L): N 119.065 119.065 118.644 0.421 RESID 20 (L): HA 3.710 3.710 3.940 -0.230 RESID 20 (L): C 179.763 179.763 179.119 0.644 RESID 20 (L): CA 58.397 58.397 58.334 0.063 RESID 20 (L): CB 39.866 39.866 41.455 -1.589 RESID 20 (L): H 8.454 8.454 8.655 -0.201 RESID 21 (S): N 115.603 115.603 113.856 1.747 RESID 21 (S): HA 4.199 4.199 4.187 0.012 RESID 21 (S): C 175.002 175.002 175.747 -0.745 RESID 21 (S): CA 62.502 62.502 61.742 0.760 RESID 21 (S): CB 62.806 62.806 62.827 -0.021 RESID 21 (S): H 8.248 8.248 8.273 -0.025 RESID 22 (A): N 123.437 123.437 122.787 0.650 RESID 22 (A): HA 4.066 4.066 4.239 -0.173 RESID 22 (A): C 180.273 180.273 178.304 1.969 RESID 22 (A): CA 55.487 55.487 54.677 0.810 RESID 22 (A): CB 18.231 18.231 18.643 -0.412 RESID 22 (A): H 7.982 7.982 7.555 0.427 RESID 23 (V): N 119.580 119.580 119.718 -0.138 RESID 23 (V): HA 4.233 4.233 4.252 -0.019 RESID 23 (V): C 180.144 180.144 178.181 1.963 RESID 23 (V): CA 65.474 65.474 64.525 0.949 RESID 23 (V): CB 32.211 32.211 31.436 0.775 RESID 23 (V): H 8.382 8.382 7.456 0.926 RESID 24 (R): N 122.585 122.585 121.218 1.367 RESID 24 (R): HA 3.921 3.921 3.945 -0.024 RESID 24 (R): C 177.169 177.169 177.147 0.022 RESID 24 (R): CA 59.514 59.514 58.066 1.448 RESID 24 (R): CB 29.895 29.895 29.934 -0.039 RESID 24 (R): H 8.589 8.589 8.464 0.125 RESID 25 (D): N 115.538 115.538 116.426 -0.888 RESID 25 (D): C 175.579 175.579 175.408 0.171 RESID 25 (D): CA 54.353 54.353 52.870 1.483 RESID 25 (D): CB 40.715 40.715 40.856 -0.141 RESID 25 (D): H 8.083 8.083 7.735 0.348 RESID 26 (N): N 113.668 113.668 114.451 -0.783 RESID 26 (N): HA 4.492 4.492 4.403 0.089 RESID 26 (N): C 174.953 174.953 175.293 -0.340 RESID 26 (N): CA 55.223 55.223 55.121 0.102 RESID 26 (N): CB 37.451 37.451 36.702 0.749 RESID 26 (N): H 7.860 7.860 8.050 -0.190 RESID 27 (R): N 117.078 117.078 116.976 0.102 RESID 27 (R): HA 4.303 4.303 4.458 -0.155 RESID 27 (R): C 176.011 176.011 175.665 0.346 RESID 27 (R): CA 57.582 57.582 56.512 1.070 RESID 27 (R): CB 31.374 31.374 31.440 -0.066 RESID 27 (R): H 8.700 8.700 8.201 0.499 RESID 28 (L): N 119.538 119.538 121.457 -1.919 RESID 28 (L): HA 4.626 4.626 4.745 -0.119 RESID 28 (L): C 175.563 175.563 175.364 0.199 RESID 28 (L): CA 53.403 53.403 53.177 0.226 RESID 28 (L): CB 46.720 46.720 45.648 1.072 RESID 28 (L): H 7.101 7.101 7.676 -0.575 RESID 29 (S): N 119.714 119.714 120.142 -0.428 RESID 29 (S): HA 4.512 4.512 4.650 -0.138 RESID 29 (S): C 174.769 174.769 175.940 -1.171 RESID 29 (S): CA 56.883 56.883 57.621 -0.738 RESID 29 (S): CB 65.067 65.067 64.934 0.133 RESID 29 (S): H 8.885 8.885 8.462 0.423 RESID 30 (I): N 121.990 121.990 124.751 -2.761 RESID 30 (I): HA 3.564 3.564 3.699 -0.135 RESID 30 (I): C 177.419 177.419 178.120 -0.701 RESID 30 (I): CA 65.706 65.706 64.860 0.846 RESID 30 (I): CB 37.132 37.132 37.275 -0.143 RESID 30 (I): H 8.953 8.953 8.845 0.108 RESID 31 (E): N 117.222 117.222 118.564 -1.342 RESID 31 (E): HA 3.863 3.863 4.104 -0.241 RESID 31 (E): C 179.559 179.559 179.043 0.516 RESID 31 (E): CA 60.514 60.514 59.324 1.190 RESID 31 (E): CB 29.046 29.046 29.062 -0.016 RESID 31 (E): H 8.669 8.669 8.695 -0.026 RESID 32 (Q): N 118.595 118.595 118.803 -0.208 RESID 32 (Q): HA 4.045 4.045 4.168 -0.123 RESID 32 (Q): C 179.113 179.113 178.252 0.861 RESID 32 (Q): CA 58.501 58.501 58.370 0.131 RESID 32 (Q): CB 29.286 29.286 28.166 1.120 RESID 32 (Q): H 7.949 7.949 8.320 -0.371 RESID 33 (A): N 123.062 123.062 122.165 0.897 RESID 33 (A): HA 3.913 3.913 4.120 -0.207 RESID 33 (A): C 178.918 178.918 180.053 -1.135 RESID 33 (A): CA 55.538 55.538 55.004 0.534 RESID 33 (A): CB 19.146 19.146 18.332 0.814 RESID 33 (A): H 8.520 8.520 8.409 0.111 RESID 34 (V): N 115.551 115.551 118.449 -2.898 RESID 34 (V): HA 3.383 3.383 3.711 -0.328 RESID 34 (V): C 179.013 179.013 177.878 1.135 RESID 34 (V): CA 67.031 67.031 66.793 0.238 RESID 34 (V): CB 31.575 31.575 31.615 -0.040 RESID 34 (V): H 8.469 8.469 7.932 0.537 RESID 35 (T): N 114.806 114.806 116.056 -1.250 RESID 35 (T): HA 4.012 4.012 4.445 -0.433 RESID 35 (T): C 176.151 176.151 176.798 -0.647 RESID 35 (T): CA 65.944 65.944 65.846 0.098 RESID 35 (T): CB 68.902 68.902 68.788 0.114 RESID 35 (T): H 7.598 7.598 8.100 -0.502 RESID 36 (L): N 120.922 120.922 120.720 0.202 RESID 36 (L): HA 4.183 4.183 4.189 -0.006 RESID 36 (L): C 177.940 177.940 177.726 0.214 RESID 36 (L): CA 56.610 56.610 56.905 -0.295 RESID 36 (L): CB 42.277 42.277 41.935 0.341 RESID 36 (L): H 7.516 7.516 8.226 -0.710 RESID 37 (L): N 118.066 118.066 120.473 -2.407 RESID 37 (L): HA 4.337 4.337 4.336 0.001 RESID 37 (L): C 177.013 177.013 177.167 -0.154 RESID 37 (L): CA 54.877 54.877 57.234 -2.357 RESID 37 (L): CB 43.021 43.021 43.593 -0.572 RESID 37 (L): H 7.444 7.444 7.411 0.033 RESID 38 (T): N 116.689 116.689 113.535 3.154 RESID 38 (T): HA 4.469 4.469 4.744 -0.275 RESID 38 (T): CA 61.736 61.736 60.140 1.596 RESID 38 (T): CB 69.544 69.544 70.766 -1.222 RESID 38 (T): H 7.925 7.925 8.474 -0.549 RESID 39 (P): HA 4.473 4.473 4.707 -0.234 RESID 39 (P): C 177.055 177.055 176.518 0.537 RESID 39 (P): CA 63.505 63.505 63.325 0.180 RESID 39 (P): CB 32.140 32.140 31.971 0.169 RESID 40 (R): N 120.701 120.701 123.590 -2.889 RESID 40 (R): HA 4.307 4.307 4.479 -0.172 RESID 40 (R): C 176.527 176.527 177.280 -0.753 RESID 40 (R): CA 56.307 56.307 55.826 0.481 RESID 40 (R): CB 30.797 30.797 32.389 -1.592 RESID 40 (R): H 8.384 8.384 8.590 -0.206 RESID 41 (R): N 121.467 121.467 116.970 4.497 RESID 41 (R): HA 4.381 4.381 4.030 0.351 RESID 41 (R): C 176.791 176.791 177.493 -0.702 RESID 41 (R): CA 56.227 56.227 58.337 -2.110 RESID 41 (R): CB 30.869 30.869 28.242 2.627 RESID 41 (R): H 8.367 8.367 8.631 -0.264 RESID 42 (G): N 110.418 110.418 108.209 2.209 RESID 42 (G): CA 45.347 45.347 44.725 0.622 RESID 42 (G): H 8.538 8.538 8.247 0.291 RESID 44 (G): C 174.487 174.487 175.387 -0.900 RESID 45 (S): N 115.788 115.788 116.935 -1.147 RESID 45 (S): HA 4.515 4.515 4.691 -0.176 RESID 45 (S): C 175.337 175.337 176.024 -0.687 RESID 45 (S): CA 58.590 58.590 58.356 0.234 RESID 45 (S): CB 63.920 63.920 64.383 -0.463 RESID 45 (S): H 8.422 8.422 8.664 -0.242 RESID 46 (G): N 111.003 111.003 110.322 0.681 RESID 46 (G): C 174.837 174.837 174.101 0.736 RESID 46 (G): CA 45.497 45.497 45.044 0.453 RESID 46 (G): H 8.600 8.600 8.401 0.199 RESID 47 (G): N 108.933 108.933 107.082 1.851 RESID 47 (G): C 174.864 174.864 173.203 1.661 RESID 47 (G): H 8.398 8.398 7.358 1.040 RESID 48 (G): N 108.905 108.905 106.248 2.657 RESID 48 (G): C 174.496 174.496 174.939 -0.443 RESID 48 (G): H 8.418 8.418 8.418 0.000 RESID 49 (S): N 115.575 115.575 114.611 0.964 RESID 49 (S): HA 4.439 4.439 4.571 -0.132 RESID 49 (S): C 174.539 174.539 175.006 -0.467 RESID 49 (S): CA 58.826 58.826 56.939 1.887 RESID 49 (S): CB 64.100 64.100 64.203 -0.103 RESID 49 (S): H 8.292 8.292 7.658 0.634 RESID 50 (M): N 121.907 121.907 120.739 1.168 RESID 50 (M): HA 4.445 4.445 4.336 0.109 RESID 50 (M): C 175.456 175.456 175.489 -0.033 RESID 50 (M): CA 55.951 55.951 55.543 0.408 RESID 50 (M): CB 33.967 33.967 30.323 3.644 RESID 50 (M): H 8.310 8.310 8.501 -0.191 RESID 51 (D): N 122.904 122.904 124.340 -1.436 RESID 51 (D): HA 4.641 4.641 4.794 -0.153 RESID 51 (D): C 176.239 176.239 176.523 -0.284 RESID 51 (D): CA 53.511 53.511 52.877 0.634 RESID 51 (D): CB 41.513 41.513 44.631 -3.118 RESID 51 (D): H 8.506 8.506 7.983 0.523 RESID 52 (A): N 123.354 123.354 126.765 -3.411 RESID 52 (A): HA 3.846 3.846 3.872 -0.026 RESID 52 (A): C 178.517 178.517 178.877 -0.360 RESID 52 (A): CA 55.598 55.598 55.545 0.053 RESID 52 (A): CB 18.617 18.617 18.836 -0.219 RESID 52 (A): H 8.506 8.506 8.782 -0.276 RESID 53 (K): N 117.034 117.034 118.924 -1.890 RESID 53 (K): HA 3.598 3.598 3.987 -0.389 RESID 53 (K): C 179.171 179.171 178.551 0.620 RESID 53 (K): CA 60.402 60.402 59.450 0.952 RESID 53 (K): CB 32.058 32.058 31.999 0.059 RESID 53 (K): H 8.407 8.407 8.494 -0.087 RESID 54 (E): N 123.212 123.212 119.660 3.552 RESID 54 (E): HA 4.073 4.073 4.135 -0.062 RESID 54 (E): C 178.526 178.526 179.041 -0.515 RESID 54 (E): CA 59.744 59.744 59.296 0.448 RESID 54 (E): CB 29.338 29.338 29.501 -0.163 RESID 54 (E): H 8.005 8.005 7.704 0.301 RESID 55 (I): N 119.567 119.567 120.988 -1.421 RESID 55 (I): HA 3.429 3.429 3.705 -0.276 RESID 55 (I): C 177.999 177.999 178.127 -0.128 RESID 55 (I): CA 65.612 65.612 65.919 -0.307 RESID 55 (I): CB 38.711 38.711 37.963 0.748 RESID 55 (I): H 8.088 8.088 8.430 -0.342 RESID 56 (L): N 116.646 116.646 119.971 -3.325 RESID 56 (L): HA 4.004 4.004 4.201 -0.197 RESID 56 (L): C 178.636 178.636 179.567 -0.931 RESID 56 (L): CA 58.064 58.064 58.088 -0.024 RESID 56 (L): CB 42.944 42.944 40.304 2.640 RESID 56 (L): H 8.477 8.477 8.614 -0.137 RESID 57 (T): N 117.148 117.148 116.078 1.070 RESID 57 (T): HA 3.833 3.833 3.987 -0.154 RESID 57 (T): C 175.836 175.836 177.237 -1.401 RESID 57 (T): CA 67.615 67.615 66.980 0.635 RESID 57 (T): CB 68.860 68.860 68.480 0.380 RESID 57 (T): H 8.260 8.260 8.201 0.059 RESID 58 (R): N 120.818 120.818 121.262 -0.444 RESID 58 (R): HA 4.248 4.248 4.057 0.191 RESID 58 (R): C 179.476 179.476 178.362 1.114 RESID 58 (R): CA 59.275 59.275 59.592 -0.317 RESID 58 (R): CB 30.548 30.548 30.144 0.404 RESID 58 (R): H 8.202 8.202 8.388 -0.186 RESID 59 (F): N 119.668 119.668 121.107 -1.439 RESID 59 (F): HA 4.748 4.748 4.381 0.367 RESID 59 (F): C 178.260 178.260 177.323 0.937 RESID 59 (F): CA 60.277 60.277 59.937 0.340 RESID 59 (F): CB 39.220 39.220 39.353 -0.133 RESID 59 (F): H 8.615 8.615 8.572 0.043 RESID 60 (K): N 123.687 123.687 119.399 4.288 RESID 60 (K): HA 3.487 3.487 3.800 -0.313 RESID 60 (K): C 177.801 177.801 178.091 -0.290 RESID 60 (K): CA 59.825 59.825 59.163 0.662 RESID 60 (K): CB 32.416 32.416 32.243 0.173 RESID 60 (K): H 8.800 8.800 8.583 0.217 RESID 61 (D): N 116.083 116.083 117.333 -1.250 RESID 61 (D): HA 4.593 4.593 4.525 0.068 RESID 61 (D): C 177.052 177.052 176.693 0.359 RESID 61 (D): CA 54.919 54.919 54.541 0.378 RESID 61 (D): CB 41.006 41.006 41.144 -0.138 RESID 61 (D): H 8.107 8.107 7.772 0.335 RESID 62 (G): N 107.294 107.294 105.920 1.374 RESID 62 (G): C 175.018 175.018 175.800 -0.782 RESID 62 (G): CA 45.385 45.385 45.220 0.165 RESID 62 (G): H 7.625 7.625 7.251 0.374 RESID 63 (G): N 109.718 109.718 108.531 1.187 RESID 63 (G): C 173.393 173.393 174.466 -1.073 RESID 63 (G): CA 45.737 45.737 45.000 0.737 RESID 63 (G): H 8.687 8.687 8.132 0.555 RESID 64 (L): N 119.332 119.332 121.012 -1.680 RESID 64 (L): HA 4.718 4.718 4.799 -0.081 RESID 64 (L): C 175.357 175.357 174.981 0.376 RESID 64 (L): CA 53.937 53.937 53.760 0.177 RESID 64 (L): CB 47.077 47.077 45.842 1.235 RESID 64 (L): H 7.034 7.034 7.316 -0.282 RESID 65 (D): N 121.569 121.569 124.414 -2.845 RESID 65 (D): HA 4.793 4.793 5.038 -0.245 RESID 65 (D): C 175.652 175.652 177.391 -1.739 RESID 65 (D): CA 52.877 52.877 54.361 -1.484 RESID 65 (D): CB 41.818 41.818 42.854 -1.036 RESID 65 (D): H 8.287 8.287 8.735 -0.448 RESID 66 (R): N 120.199 120.199 121.860 -1.661 RESID 66 (R): HA 3.755 3.755 3.827 -0.072 RESID 66 (R): C 177.271 177.271 178.225 -0.954 RESID 66 (R): CA 60.564 60.564 59.448 1.116 RESID 66 (R): CB 30.849 30.849 30.377 0.472 RESID 66 (R): H 8.860 8.860 8.969 -0.109 RESID 67 (A): N 120.212 120.212 121.360 -1.148 RESID 67 (A): HA 4.084 4.084 4.396 -0.312 RESID 67 (A): C 181.015 181.015 179.754 1.261 RESID 67 (A): CA 55.176 55.176 54.893 0.283 RESID 67 (A): CB 17.841 17.841 18.099 -0.258 RESID 67 (A): H 8.339 8.339 8.573 -0.234 RESID 68 (A): N 122.433 122.433 121.571 0.862 RESID 68 (A): HA 4.155 4.155 3.976 0.179 RESID 68 (A): C 180.071 180.071 179.249 0.822 RESID 68 (A): CA 54.950 54.950 54.696 0.254 RESID 68 (A): CB 19.247 19.247 18.293 0.954 RESID 68 (A): H 8.184 8.184 8.342 -0.158 RESID 69 (A): N 119.845 119.845 121.898 -2.053 RESID 69 (A): HA 3.832 3.832 3.729 0.103 RESID 69 (A): C 178.826 178.826 179.319 -0.493 RESID 69 (A): CA 55.530 55.530 55.021 0.509 RESID 69 (A): CB 17.977 17.977 17.968 0.009 RESID 69 (A): H 8.511 8.511 8.422 0.089 RESID 70 (Q): N 116.137 116.137 118.335 -2.198 RESID 70 (Q): HA 3.600 3.600 3.796 -0.196 RESID 70 (Q): C 177.832 177.832 178.467 -0.635 RESID 70 (Q): CA 60.050 60.050 59.015 1.035 RESID 70 (Q): CB 28.175 28.175 28.532 -0.357 RESID 70 (Q): H 8.528 8.528 8.304 0.224 RESID 71 (A): N 120.118 120.118 122.977 -2.859 RESID 71 (A): HA 4.063 4.063 3.975 0.088 RESID 71 (A): C 180.495 180.495 179.501 0.994 RESID 71 (A): CA 55.178 55.178 55.255 -0.076 RESID 71 (A): CB 17.896 17.896 18.523 -0.627 RESID 71 (A): H 7.625 7.625 7.868 -0.243 RESID 72 (L): N 117.959 117.959 119.271 -1.312 RESID 72 (L): HA 4.173 4.173 4.162 0.011 RESID 72 (L): C 180.674 180.674 180.059 0.615 RESID 72 (L): CA 57.554 57.554 57.503 0.051 RESID 72 (L): CB 42.767 42.767 41.472 1.295 RESID 72 (L): H 8.068 8.068 8.174 -0.106 RESID 73 (L): N 119.237 119.237 120.568 -1.331 RESID 73 (L): HA 4.114 4.114 4.030 0.084 RESID 73 (L): C 177.691 177.691 178.043 -0.352 RESID 73 (L): CA 56.724 56.724 57.358 -0.634 RESID 73 (L): CB 42.589 42.589 41.676 0.913 RESID 73 (L): H 8.251 8.251 8.288 -0.037 RESID 74 (A): N 120.421 120.421 118.956 1.465 RESID 74 (A): HA 4.288 4.288 4.408 -0.120 RESID 74 (A): C 178.222 178.222 177.589 0.633 RESID 74 (A): CA 52.861 52.861 51.689 1.172 RESID 74 (A): CB 19.198 19.198 18.687 0.511 RESID 74 (A): H 7.765 7.765 8.152 -0.387 RESID 75 (G): N 106.485 106.485 105.274 1.211 RESID 75 (G): C 174.299 174.299 174.188 0.111 RESID 75 (G): CA 45.787 45.787 45.654 0.133 RESID 75 (G): H 7.895 7.895 7.583 0.312 RESID 76 (R): N 119.703 119.703 118.905 0.798 RESID 76 (R): HA 4.502 4.502 4.748 -0.246 RESID 76 (R): C 175.750 175.750 175.183 0.567 RESID 76 (R): CA 55.407 55.407 53.776 1.631 RESID 76 (R): CB 31.303 31.303 32.846 -1.543 RESID 76 (R): H 8.110 8.110 8.312 -0.202 RESID 77 (T): N 116.771 116.771 114.901 1.870 RESID 77 (T): HA 4.582 4.582 4.540 0.042 RESID 77 (T): CA 59.920 59.920 59.800 0.120 RESID 77 (T): CB 69.810 69.810 68.470 1.340 RESID 77 (T): H 8.181 8.181 8.177 0.004 RESID 78 (P): HA 4.368 4.368 4.406 -0.038 RESID 78 (P): C 176.366 176.366 177.277 -0.911 RESID 78 (P): CA 63.154 63.154 62.575 0.579 RESID 78 (P): CB 32.108 32.108 32.124 -0.016 RESID 79 (A): N 124.715 124.715 122.745 1.970 RESID 79 (A): HA 4.246 4.246 4.153 0.093 RESID 79 (A): C 177.314 177.314 176.897 0.417 RESID 79 (A): CA 52.398 52.398 52.092 0.306 RESID 79 (A): CB 19.306 19.306 18.364 0.942 RESID 79 (A): H 8.417 8.417 8.116 0.301 RESID 80 (A): N 123.467 123.467 120.270 3.197 RESID 80 (A): HA 4.290 4.290 4.109 0.181 RESID 80 (A): C 177.000 177.000 176.266 0.734 RESID 80 (A): CA 52.010 52.010 52.182 -0.172 RESID 80 (A): CB 19.447 19.447 19.292 0.155 RESID 80 (A): H 8.232 8.232 7.634 0.598 RESID 81 (A): N 125.029 125.029 123.782 1.247 RESID 81 (A): HA 4.562 4.562 4.553 0.010 RESID 81 (A): CA 50.431 50.431 51.242 -0.811 RESID 81 (A): CB 19.480 19.480 19.537 -0.057 RESID 81 (A): H 8.250 8.250 8.254 -0.004 RESID 82 (P): HA 4.412 4.412 4.473 -0.061 RESID 82 (P): C 176.531 176.531 176.069 0.462 RESID 82 (P): CA 62.998 62.998 63.340 -0.342 RESID 82 (P): CB 32.083 32.083 31.799 0.284 RESID 83 (R): N 122.956 122.956 117.786 5.170 RESID 83 (R): HA 4.611 4.611 4.793 -0.182 RESID 83 (R): CA 53.778 53.778 54.144 -0.366 RESID 83 (R): CB 30.242 30.242 30.224 0.018 RESID 83 (R): H 8.384 8.384 7.792 0.592 N HA C CA CB H RESID 3 (G): 1.190 ----- 0.586 0.157 ----- 0.116 RESID 4 (S): 0.122 -0.182 1.151 0.680 -0.940 0.313 RESID 5 (Y): 0.198 -0.140 0.620 -0.970 -0.214 -0.154 RESID 6 (T): -2.281 -0.016 1.633 0.909 0.401 0.786 RESID 7 (G): 1.341 ----- 0.254 0.515 ----- -0.629 RESID 8 (A): 0.595 -0.065 -0.001 0.700 -0.223 -0.040 RESID 9 (G): 0.288 ----- -0.101 0.571 ----- 0.107 RESID 10 (E): 0.612 0.177 ----- -0.979 -0.027 -0.178 RESID 11 (P): ----- 0.039 0.782 0.532 -0.680 ----- RESID 12 (S): 0.981 -0.054 -1.558 1.025 0.109 0.113 RESID 13 (Q): -3.948 0.059 1.076 -0.704 0.459 -0.363 RESID 14 (A): 0.680 0.056 0.192 -0.706 0.537 0.462 RESID 15 (D): -0.314 0.077 -0.405 -1.649 0.188 0.495 RESID 16 (L): 2.140 0.097 -0.190 -0.274 0.051 0.300 RESID 17 (D): 0.311 0.046 0.638 0.440 0.630 0.015 RESID 18 (A): -0.707 -0.026 1.204 -0.044 -0.280 0.246 RESID 19 (L): 2.150 -0.071 -0.292 0.996 0.171 0.348 RESID 20 (L): 0.421 -0.230 0.644 0.063 -1.589 -0.201 RESID 21 (S): 1.747 0.012 -0.745 0.760 -0.021 -0.025 RESID 22 (A): 0.650 -0.173 1.969 0.810 -0.412 0.427 RESID 23 (V): -0.138 -0.019 1.963 0.949 0.775 0.926 RESID 24 (R): 1.367 -0.024 0.022 1.448 -0.039 0.125 RESID 25 (D): -0.888 ----- 0.171 1.483 -0.141 0.348 RESID 26 (N): -0.783 0.089 -0.340 0.102 0.749 -0.190 RESID 27 (R): 0.102 -0.155 0.346 1.070 -0.066 0.499 RESID 28 (L): -1.919 -0.119 0.199 0.226 1.072 -0.575 RESID 29 (S): -0.428 -0.138 -1.171 -0.738 0.133 0.423 RESID 30 (I): -2.761 -0.135 -0.701 0.846 -0.143 0.108 RESID 31 (E): -1.342 -0.241 0.516 1.190 -0.016 -0.026 RESID 32 (Q): -0.208 -0.123 0.861 0.131 1.120 -0.371 RESID 33 (A): 0.897 -0.207 -1.135 0.534 0.814 0.111 RESID 34 (V): -2.898 -0.328 1.135 0.238 -0.040 0.537 RESID 35 (T): -1.250 -0.433 -0.647 0.098 0.114 -0.502 RESID 36 (L): 0.202 -0.006 0.214 -0.295 0.341 -0.710 RESID 37 (L): -2.407 0.001 -0.154 -2.357 -0.572 0.033 RESID 38 (T): 3.154 -0.275 ----- 1.596 -1.222 -0.549 RESID 39 (P): ----- -0.234 0.537 0.180 0.169 ----- RESID 40 (R): -2.889 -0.172 -0.753 0.481 -1.592 -0.206 RESID 41 (R): 4.497 0.351 -0.702 -2.110 2.627 -0.264 RESID 42 (G): 2.209 ----- ----- 0.622 ----- 0.291 RESID 44 (G): ----- ----- -0.900 ----- ----- ----- RESID 45 (S): -1.147 -0.176 -0.687 0.234 -0.463 -0.242 RESID 46 (G): 0.681 ----- 0.736 0.453 ----- 0.199 RESID 47 (G): 1.851 ----- 1.661 ----- ----- 1.040 RESID 48 (G): 2.657 ----- -0.443 ----- ----- 0.000 RESID 49 (S): 0.964 -0.132 -0.467 1.887 -0.103 0.634 RESID 50 (M): 1.168 0.109 -0.033 0.408 3.644 -0.191 RESID 51 (D): -1.436 -0.153 -0.284 0.634 -3.118 0.523 RESID 52 (A): -3.411 -0.026 -0.360 0.053 -0.219 -0.276 RESID 53 (K): -1.890 -0.389 0.620 0.952 0.059 -0.087 RESID 54 (E): 3.552 -0.062 -0.515 0.448 -0.163 0.301 RESID 55 (I): -1.421 -0.276 -0.128 -0.307 0.748 -0.342 RESID 56 (L): -3.325 -0.197 -0.931 -0.024 2.640 -0.137 RESID 57 (T): 1.070 -0.154 -1.401 0.635 0.380 0.059 RESID 58 (R): -0.444 0.191 1.114 -0.317 0.404 -0.186 RESID 59 (F): -1.439 0.367 0.937 0.340 -0.133 0.043 RESID 60 (K): 4.288 -0.313 -0.290 0.662 0.173 0.217 RESID 61 (D): -1.250 0.068 0.359 0.378 -0.138 0.335 RESID 62 (G): 1.374 ----- -0.782 0.165 ----- 0.374 RESID 63 (G): 1.187 ----- -1.073 0.737 ----- 0.555 RESID 64 (L): -1.680 -0.081 0.376 0.177 1.235 -0.282 RESID 65 (D): -2.845 -0.245 -1.739 -1.484 -1.036 -0.448 RESID 66 (R): -1.661 -0.072 -0.954 1.116 0.472 -0.109 RESID 67 (A): -1.148 -0.312 1.261 0.283 -0.258 -0.234 RESID 68 (A): 0.862 0.179 0.822 0.254 0.954 -0.158 RESID 69 (A): -2.053 0.103 -0.493 0.509 0.009 0.089 RESID 70 (Q): -2.198 -0.196 -0.635 1.035 -0.357 0.224 RESID 71 (A): -2.859 0.088 0.994 -0.076 -0.627 -0.243 RESID 72 (L): -1.312 0.011 0.615 0.051 1.295 -0.106 RESID 73 (L): -1.331 0.084 -0.352 -0.634 0.913 -0.037 RESID 74 (A): 1.465 -0.120 0.633 1.172 0.511 -0.387 RESID 75 (G): 1.211 ----- 0.111 0.133 ----- 0.312 RESID 76 (R): 0.798 -0.246 0.567 1.631 -1.543 -0.202 RESID 77 (T): 1.870 0.042 ----- 0.120 1.340 0.004 RESID 78 (P): ----- -0.038 -0.911 0.579 -0.016 ----- RESID 79 (A): 1.970 0.093 0.417 0.306 0.942 0.301 RESID 80 (A): 3.197 0.181 0.734 -0.172 0.155 0.598 RESID 81 (A): 1.247 0.010 ----- -0.811 -0.057 -0.004 RESID 82 (P): ----- -0.061 0.462 -0.342 0.284 ----- RESID 83 (R): 5.170 -0.182 ----- -0.366 0.018 0.592 DATA CS_STAT_INFO N RMS: 1.957 ppm Count: 75 Average Difference: -0.059 +/- 1.969 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 85 Average Difference: 0.032 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 75 Average Difference: -0.093 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 78 Average Difference: -0.243 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 70 Average Difference: -0.140 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 75 Average Difference: -0.065 +/- 0.366 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.456 0.016 RESID 2 (P): C 177.459 177.459 177.537 -0.078 RESID 2 (P): CA 63.574 63.574 62.941 0.633 RESID 2 (P): CB 32.146 32.146 32.343 -0.197 RESID 3 (G): N 109.882 109.882 109.702 0.180 RESID 3 (G): C 174.103 174.103 174.744 -0.641 RESID 3 (G): CA 45.272 45.272 44.510 0.762 RESID 3 (G): H 8.645 8.645 7.956 0.689 RESID 4 (S): N 115.534 115.534 114.260 1.274 RESID 4 (S): HA 4.438 4.438 4.366 0.072 RESID 4 (S): C 174.137 174.137 174.261 -0.124 RESID 4 (S): CA 58.319 58.319 58.941 -0.622 RESID 4 (S): CB 63.864 63.864 63.694 0.170 RESID 4 (S): H 8.127 8.127 8.554 -0.427 RESID 5 (Y): N 122.533 122.533 121.647 0.886 RESID 5 (Y): HA 4.670 4.670 4.809 -0.139 RESID 5 (Y): C 176.109 176.109 174.873 1.236 RESID 5 (Y): CA 58.115 58.115 57.975 0.140 RESID 5 (Y): CB 38.855 38.855 40.963 -2.108 RESID 5 (Y): H 8.349 8.349 7.608 0.741 RESID 6 (T): N 116.290 116.290 115.449 0.841 RESID 6 (T): HA 4.305 4.305 4.328 -0.023 RESID 6 (T): C 174.899 174.899 175.084 -0.185 RESID 6 (T): CA 61.743 61.743 61.302 0.441 RESID 6 (T): CB 69.859 69.859 69.724 0.135 RESID 6 (T): H 8.177 8.177 8.269 -0.092 RESID 7 (G): N 110.576 110.576 109.333 1.243 RESID 7 (G): C 173.596 173.596 173.169 0.427 RESID 7 (G): CA 45.347 45.347 44.951 0.396 RESID 7 (G): H 7.646 7.646 6.774 0.872 RESID 8 (A): N 123.499 123.499 121.413 2.086 RESID 8 (A): HA 4.355 4.355 4.726 -0.371 RESID 8 (A): C 178.119 178.119 176.024 2.095 RESID 8 (A): CA 52.547 52.547 51.137 1.410 RESID 8 (A): CB 19.387 19.387 20.793 -1.405 RESID 8 (A): H 8.171 8.171 7.207 0.964 RESID 9 (G): N 108.467 108.467 107.669 0.798 RESID 9 (G): C 173.664 173.664 173.675 -0.011 RESID 9 (G): CA 45.129 45.129 44.452 0.678 RESID 9 (G): H 8.398 8.398 8.166 0.232 RESID 10 (E): N 121.535 121.535 119.323 2.212 RESID 10 (E): HA 4.598 4.598 4.750 -0.152 RESID 10 (E): CA 54.252 54.252 54.085 0.167 RESID 10 (E): CB 29.959 29.959 30.363 -0.404 RESID 10 (E): H 8.230 8.230 8.280 -0.050 RESID 11 (P): HA 4.454 4.454 4.538 -0.084 RESID 11 (P): C 176.799 176.799 176.074 0.725 RESID 11 (P): CA 63.302 63.302 62.890 0.412 RESID 11 (P): CB 32.024 32.024 32.812 -0.788 RESID 12 (S): N 117.122 117.122 116.224 0.898 RESID 12 (S): HA 4.469 4.469 4.457 0.012 RESID 12 (S): C 174.904 174.904 176.370 -1.466 RESID 12 (S): CA 57.876 57.876 57.225 0.651 RESID 12 (S): CB 64.624 64.624 64.285 0.339 RESID 12 (S): H 8.721 8.721 8.441 0.280 RESID 13 (Q): N 121.678 121.678 126.303 -4.625 RESID 13 (Q): HA 4.120 4.120 4.065 0.055 RESID 13 (Q): C 178.113 178.113 177.105 1.008 RESID 13 (Q): CA 57.857 57.857 58.577 -0.720 RESID 13 (Q): CB 28.742 28.742 28.316 0.426 RESID 13 (Q): H 8.660 8.660 9.010 -0.350 RESID 14 (A): N 122.557 122.557 121.849 0.708 RESID 14 (A): HA 4.208 4.208 4.128 0.080 RESID 14 (A): C 179.168 179.168 179.139 0.029 RESID 14 (A): CA 54.063 54.063 54.758 -0.695 RESID 14 (A): CB 18.974 18.974 18.387 0.587 RESID 14 (A): H 8.251 8.251 7.783 0.468 RESID 15 (D): N 120.191 120.191 120.222 -0.031 RESID 15 (D): HA 4.495 4.495 4.497 -0.002 RESID 15 (D): C 178.121 178.121 178.499 -0.378 RESID 15 (D): CA 55.503 55.503 56.778 -1.275 RESID 15 (D): CB 40.585 40.585 40.566 0.019 RESID 15 (D): H 8.049 8.049 7.643 0.406 RESID 16 (L): N 122.661 122.661 120.795 1.866 RESID 16 (L): HA 4.003 4.003 3.918 0.085 RESID 16 (L): C 178.320 178.320 178.525 -0.205 RESID 16 (L): CA 57.735 57.735 58.049 -0.314 RESID 16 (L): CB 41.917 41.917 41.925 -0.008 RESID 16 (L): H 8.258 8.258 8.106 0.152 RESID 17 (D): N 119.364 119.364 118.853 0.511 RESID 17 (D): HA 4.243 4.243 4.235 0.008 RESID 17 (D): C 178.534 178.534 177.849 0.685 RESID 17 (D): CA 58.094 58.094 57.632 0.462 RESID 17 (D): CB 41.455 41.455 40.851 0.604 RESID 17 (D): H 8.299 8.299 8.379 -0.080 RESID 18 (A): N 121.057 121.057 121.795 -0.738 RESID 18 (A): HA 4.125 4.125 4.147 -0.022 RESID 18 (A): C 180.942 180.942 179.704 1.238 RESID 18 (A): CA 54.947 54.947 54.980 -0.033 RESID 18 (A): CB 18.217 18.217 18.482 -0.265 RESID 18 (A): H 7.851 7.851 7.481 0.370 RESID 19 (L): N 122.159 122.159 119.945 2.214 RESID 19 (L): HA 3.975 3.975 4.096 -0.121 RESID 19 (L): C 178.447 178.447 178.640 -0.193 RESID 19 (L): CA 58.814 58.814 57.653 1.161 RESID 19 (L): CB 42.373 42.373 42.200 0.173 RESID 19 (L): H 7.941 7.941 7.414 0.527 RESID 20 (L): N 119.065 119.065 118.883 0.182 RESID 20 (L): HA 3.710 3.710 3.938 -0.228 RESID 20 (L): C 179.763 179.763 179.128 0.635 RESID 20 (L): CA 58.397 58.397 58.388 0.009 RESID 20 (L): CB 39.866 39.866 41.454 -1.588 RESID 20 (L): H 8.454 8.454 8.697 -0.243 RESID 21 (S): N 115.603 115.603 114.064 1.539 RESID 21 (S): HA 4.199 4.199 4.176 0.023 RESID 21 (S): C 175.002 175.002 175.849 -0.847 RESID 21 (S): CA 62.502 62.502 61.871 0.631 RESID 21 (S): CB 62.806 62.806 62.766 0.041 RESID 21 (S): H 8.248 8.248 8.218 0.030 RESID 22 (A): N 123.437 123.437 123.161 0.276 RESID 22 (A): HA 4.066 4.066 4.222 -0.156 RESID 22 (A): C 180.273 180.273 178.586 1.687 RESID 22 (A): CA 55.487 55.487 54.779 0.708 RESID 22 (A): CB 18.231 18.231 18.550 -0.319 RESID 22 (A): H 7.982 7.982 7.547 0.435 RESID 23 (V): N 119.580 119.580 119.069 0.511 RESID 23 (V): HA 4.233 4.233 4.148 0.085 RESID 23 (V): C 180.144 180.144 178.136 2.008 RESID 23 (V): CA 65.474 65.474 64.510 0.964 RESID 23 (V): CB 32.211 32.211 31.874 0.337 RESID 23 (V): H 8.382 8.382 7.408 0.974 RESID 24 (R): N 122.585 122.585 120.918 1.667 RESID 24 (R): HA 3.921 3.921 3.885 0.036 RESID 24 (R): C 177.169 177.169 177.400 -0.231 RESID 24 (R): CA 59.514 59.514 58.088 1.426 RESID 24 (R): CB 29.895 29.895 29.835 0.060 RESID 24 (R): H 8.589 8.589 8.466 0.123 RESID 25 (D): N 115.538 115.538 116.783 -1.245 RESID 25 (D): C 175.579 175.579 175.422 0.157 RESID 25 (D): CA 54.353 54.353 53.263 1.090 RESID 25 (D): CB 40.715 40.715 40.765 -0.050 RESID 25 (D): H 8.083 8.083 7.701 0.382 RESID 26 (N): N 113.668 113.668 115.085 -1.417 RESID 26 (N): HA 4.492 4.492 4.431 0.061 RESID 26 (N): C 174.953 174.953 175.658 -0.705 RESID 26 (N): CA 55.223 55.223 54.389 0.834 RESID 26 (N): CB 37.451 37.451 37.969 -0.518 RESID 26 (N): H 7.860 7.860 7.807 0.053 RESID 27 (R): N 117.078 117.078 115.802 1.276 RESID 27 (R): HA 4.303 4.303 4.470 -0.167 RESID 27 (R): C 176.011 176.011 175.902 0.109 RESID 27 (R): CA 57.582 57.582 55.625 1.957 RESID 27 (R): CB 31.374 31.374 31.494 -0.120 RESID 27 (R): H 8.700 8.700 8.532 0.168 RESID 28 (L): N 119.538 119.538 121.926 -2.388 RESID 28 (L): HA 4.626 4.626 4.720 -0.094 RESID 28 (L): C 175.563 175.563 175.229 0.334 RESID 28 (L): CA 53.403 53.403 53.075 0.328 RESID 28 (L): CB 46.720 46.720 45.125 1.595 RESID 28 (L): H 7.101 7.101 7.609 -0.508 RESID 29 (S): N 119.714 119.714 120.387 -0.673 RESID 29 (S): HA 4.512 4.512 4.737 -0.225 RESID 29 (S): C 174.769 174.769 175.565 -0.796 RESID 29 (S): CA 56.883 56.883 57.192 -0.309 RESID 29 (S): CB 65.067 65.067 64.770 0.297 RESID 29 (S): H 8.885 8.885 8.903 -0.018 RESID 30 (I): N 121.990 121.990 124.307 -2.317 RESID 30 (I): HA 3.564 3.564 3.717 -0.153 RESID 30 (I): C 177.419 177.419 178.005 -0.586 RESID 30 (I): CA 65.706 65.706 64.695 1.011 RESID 30 (I): CB 37.132 37.132 37.235 -0.103 RESID 30 (I): H 8.953 8.953 8.806 0.147 RESID 31 (E): N 117.222 117.222 118.824 -1.602 RESID 31 (E): HA 3.863 3.863 4.124 -0.261 RESID 31 (E): C 179.559 179.559 179.044 0.515 RESID 31 (E): CA 60.514 60.514 59.257 1.257 RESID 31 (E): CB 29.046 29.046 29.038 0.008 RESID 31 (E): H 8.669 8.669 8.681 -0.012 RESID 32 (Q): N 118.595 118.595 119.556 -0.961 RESID 32 (Q): HA 4.045 4.045 4.091 -0.046 RESID 32 (Q): C 179.113 179.113 178.198 0.915 RESID 32 (Q): CA 58.501 58.501 58.746 -0.245 RESID 32 (Q): CB 29.286 29.286 28.413 0.873 RESID 32 (Q): H 7.949 7.949 8.353 -0.404 RESID 33 (A): N 123.062 123.062 121.908 1.154 RESID 33 (A): HA 3.913 3.913 4.112 -0.199 RESID 33 (A): C 178.918 178.918 179.872 -0.954 RESID 33 (A): CA 55.538 55.538 55.029 0.509 RESID 33 (A): CB 19.146 19.146 18.408 0.738 RESID 33 (A): H 8.520 8.520 8.290 0.230 RESID 34 (V): N 115.551 115.551 118.346 -2.795 RESID 34 (V): HA 3.383 3.383 3.683 -0.300 RESID 34 (V): C 179.013 179.013 177.814 1.199 RESID 34 (V): CA 67.031 67.031 67.075 -0.044 RESID 34 (V): CB 31.575 31.575 31.630 -0.055 RESID 34 (V): H 8.469 8.469 7.850 0.619 RESID 35 (T): N 114.806 114.806 116.272 -1.466 RESID 35 (T): HA 4.012 4.012 4.055 -0.043 RESID 35 (T): C 176.151 176.151 176.388 -0.237 RESID 35 (T): CA 65.944 65.944 66.543 -0.599 RESID 35 (T): CB 68.902 68.902 68.449 0.453 RESID 35 (T): H 7.598 7.598 7.985 -0.387 RESID 36 (L): N 120.922 120.922 119.841 1.081 RESID 36 (L): HA 4.183 4.183 4.246 -0.063 RESID 36 (L): C 177.940 177.940 177.886 0.054 RESID 36 (L): CA 56.610 56.610 56.491 0.119 RESID 36 (L): CB 42.277 42.277 41.983 0.294 RESID 36 (L): H 7.516 7.516 7.915 -0.399 RESID 37 (L): N 118.066 118.066 119.318 -1.252 RESID 37 (L): HA 4.337 4.337 4.236 0.101 RESID 37 (L): C 177.013 177.013 177.370 -0.357 RESID 37 (L): CA 54.877 54.877 56.726 -1.849 RESID 37 (L): CB 43.021 43.021 42.974 0.047 RESID 37 (L): H 7.444 7.444 7.441 0.003 RESID 38 (T): N 116.689 116.689 117.130 -0.441 RESID 38 (T): HA 4.469 4.469 4.587 -0.118 RESID 38 (T): CA 61.736 61.736 61.447 0.289 RESID 38 (T): CB 69.544 69.544 68.644 0.899 RESID 38 (T): H 7.925 7.925 7.925 -0.000 RESID 39 (P): HA 4.473 4.473 4.354 0.119 RESID 39 (P): C 177.055 177.055 176.034 1.021 RESID 39 (P): CA 63.505 63.505 62.507 0.998 RESID 39 (P): CB 32.140 32.140 32.400 -0.260 RESID 40 (R): N 120.701 120.701 122.932 -2.231 RESID 40 (R): HA 4.307 4.307 4.398 -0.091 RESID 40 (R): C 176.527 176.527 176.766 -0.239 RESID 40 (R): CA 56.307 56.307 55.300 1.007 RESID 40 (R): CB 30.797 30.797 29.971 0.826 RESID 40 (R): H 8.384 8.384 8.317 0.067 RESID 41 (R): N 121.467 121.467 119.511 1.956 RESID 41 (R): HA 4.381 4.381 4.116 0.265 RESID 41 (R): C 176.791 176.791 176.080 0.711 RESID 41 (R): CA 56.227 56.227 56.365 -0.138 RESID 41 (R): CB 30.869 30.869 30.051 0.818 RESID 41 (R): H 8.367 8.367 8.531 -0.164 RESID 42 (G): N 110.418 110.418 109.072 1.346 RESID 42 (G): CA 45.347 45.347 44.443 0.904 RESID 42 (G): H 8.538 8.538 8.458 0.080 RESID 44 (G): C 174.487 174.487 173.703 0.784 RESID 45 (S): N 115.788 115.788 115.337 0.451 RESID 45 (S): HA 4.515 4.515 4.676 -0.161 RESID 45 (S): C 175.337 175.337 175.334 0.003 RESID 45 (S): CA 58.590 58.590 57.876 0.714 RESID 45 (S): CB 63.920 63.920 63.902 0.018 RESID 45 (S): H 8.422 8.422 8.294 0.128 RESID 46 (G): N 111.003 111.003 108.705 2.298 RESID 46 (G): C 174.837 174.837 175.511 -0.674 RESID 46 (G): CA 45.497 45.497 44.348 1.149 RESID 46 (G): H 8.600 8.600 8.277 0.323 RESID 47 (G): N 108.933 108.933 106.594 2.339 RESID 47 (G): C 174.864 174.864 174.335 0.529 RESID 47 (G): H 8.398 8.398 8.753 -0.355 RESID 48 (G): N 108.905 108.905 107.891 1.014 RESID 48 (G): C 174.496 174.496 173.615 0.881 RESID 48 (G): H 8.418 8.418 7.480 0.938 RESID 49 (S): N 115.575 115.575 118.438 -2.863 RESID 49 (S): HA 4.439 4.439 4.569 -0.130 RESID 49 (S): C 174.539 174.539 173.556 0.983 RESID 49 (S): CA 58.826 58.826 58.669 0.157 RESID 49 (S): CB 64.100 64.100 62.642 1.458 RESID 49 (S): H 8.292 8.292 8.460 -0.168 RESID 50 (M): N 121.907 121.907 119.954 1.953 RESID 50 (M): HA 4.445 4.445 4.811 -0.366 RESID 50 (M): C 175.456 175.456 174.082 1.374 RESID 50 (M): CA 55.951 55.951 55.153 0.798 RESID 50 (M): CB 33.967 33.967 34.720 -0.753 RESID 50 (M): H 8.310 8.310 7.737 0.573 RESID 51 (D): N 122.904 122.904 124.100 -1.196 RESID 51 (D): HA 4.641 4.641 4.891 -0.250 RESID 51 (D): C 176.239 176.239 176.573 -0.334 RESID 51 (D): CA 53.511 53.511 53.306 0.205 RESID 51 (D): CB 41.513 41.513 44.203 -2.690 RESID 51 (D): H 8.506 8.506 8.363 0.143 RESID 52 (A): N 123.354 123.354 127.272 -3.918 RESID 52 (A): HA 3.846 3.846 3.886 -0.040 RESID 52 (A): C 178.517 178.517 178.679 -0.162 RESID 52 (A): CA 55.598 55.598 55.307 0.291 RESID 52 (A): CB 18.617 18.617 18.927 -0.310 RESID 52 (A): H 8.506 8.506 8.837 -0.331 RESID 53 (K): N 117.034 117.034 118.281 -1.247 RESID 53 (K): HA 3.598 3.598 4.019 -0.421 RESID 53 (K): C 179.171 179.171 178.830 0.341 RESID 53 (K): CA 60.402 60.402 59.523 0.879 RESID 53 (K): CB 32.058 32.058 32.163 -0.105 RESID 53 (K): H 8.407 8.407 8.437 -0.030 RESID 54 (E): N 123.212 123.212 119.823 3.389 RESID 54 (E): HA 4.073 4.073 4.134 -0.061 RESID 54 (E): C 178.526 178.526 179.036 -0.510 RESID 54 (E): CA 59.744 59.744 59.057 0.687 RESID 54 (E): CB 29.338 29.338 29.157 0.181 RESID 54 (E): H 8.005 8.005 8.056 -0.051 RESID 55 (I): N 119.567 119.567 120.913 -1.346 RESID 55 (I): HA 3.429 3.429 3.717 -0.288 RESID 55 (I): C 177.999 177.999 178.257 -0.258 RESID 55 (I): CA 65.612 65.612 65.690 -0.078 RESID 55 (I): CB 38.711 38.711 37.863 0.848 RESID 55 (I): H 8.088 8.088 8.259 -0.171 RESID 56 (L): N 116.646 116.646 119.933 -3.287 RESID 56 (L): HA 4.004 4.004 4.185 -0.181 RESID 56 (L): C 178.636 178.636 179.436 -0.800 RESID 56 (L): CA 58.064 58.064 57.910 0.154 RESID 56 (L): CB 42.944 42.944 40.450 2.494 RESID 56 (L): H 8.477 8.477 8.529 -0.052 RESID 57 (T): N 117.148 117.148 116.360 0.788 RESID 57 (T): HA 3.833 3.833 3.909 -0.076 RESID 57 (T): C 175.836 175.836 176.892 -1.056 RESID 57 (T): CA 67.615 67.615 67.345 0.270 RESID 57 (T): CB 68.860 68.860 68.577 0.283 RESID 57 (T): H 8.260 8.260 8.523 -0.263 RESID 58 (R): N 120.818 120.818 121.440 -0.622 RESID 58 (R): HA 4.248 4.248 4.022 0.226 RESID 58 (R): C 179.476 179.476 178.390 1.086 RESID 58 (R): CA 59.275 59.275 59.738 -0.463 RESID 58 (R): CB 30.548 30.548 30.172 0.376 RESID 58 (R): H 8.202 8.202 8.259 -0.057 RESID 59 (F): N 119.668 119.668 120.915 -1.247 RESID 59 (F): HA 4.748 4.748 4.360 0.388 RESID 59 (F): C 178.260 178.260 177.415 0.845 RESID 59 (F): CA 60.277 60.277 60.103 0.174 RESID 59 (F): CB 39.220 39.220 39.211 0.009 RESID 59 (F): H 8.615 8.615 8.509 0.106 RESID 60 (K): N 123.687 123.687 119.584 4.103 RESID 60 (K): HA 3.487 3.487 3.825 -0.338 RESID 60 (K): C 177.801 177.801 178.065 -0.264 RESID 60 (K): CA 59.825 59.825 59.107 0.718 RESID 60 (K): CB 32.416 32.416 32.269 0.147 RESID 60 (K): H 8.800 8.800 8.432 0.368 RESID 61 (D): N 116.083 116.083 116.705 -0.622 RESID 61 (D): HA 4.593 4.593 4.504 0.089 RESID 61 (D): C 177.052 177.052 177.073 -0.021 RESID 61 (D): CA 54.919 54.919 54.479 0.440 RESID 61 (D): CB 41.006 41.006 41.334 -0.328 RESID 61 (D): H 8.107 8.107 7.829 0.278 RESID 62 (G): N 107.294 107.294 106.149 1.145 RESID 62 (G): C 175.018 175.018 175.636 -0.618 RESID 62 (G): CA 45.385 45.385 45.089 0.296 RESID 62 (G): H 7.625 7.625 7.609 0.016 RESID 63 (G): N 109.718 109.718 107.541 2.177 RESID 63 (G): C 173.393 173.393 172.890 0.503 RESID 63 (G): CA 45.737 45.737 44.807 0.930 RESID 63 (G): H 8.687 8.687 8.331 0.356 RESID 64 (L): N 119.332 119.332 119.114 0.218 RESID 64 (L): HA 4.718 4.718 4.831 -0.113 RESID 64 (L): C 175.357 175.357 174.672 0.685 RESID 64 (L): CA 53.937 53.937 53.908 0.028 RESID 64 (L): CB 47.077 47.077 45.994 1.083 RESID 64 (L): H 7.034 7.034 7.345 -0.311 RESID 65 (D): N 121.569 121.569 123.302 -1.733 RESID 65 (D): HA 4.793 4.793 5.186 -0.393 RESID 65 (D): C 175.652 175.652 177.222 -1.570 RESID 65 (D): CA 52.877 52.877 53.894 -1.017 RESID 65 (D): CB 41.818 41.818 43.232 -1.414 RESID 65 (D): H 8.287 8.287 8.681 -0.394 RESID 66 (R): N 120.199 120.199 121.713 -1.514 RESID 66 (R): HA 3.755 3.755 3.782 -0.027 RESID 66 (R): C 177.271 177.271 178.196 -0.925 RESID 66 (R): CA 60.564 60.564 59.304 1.260 RESID 66 (R): CB 30.849 30.849 30.392 0.458 RESID 66 (R): H 8.860 8.860 8.998 -0.138 RESID 67 (A): N 120.212 120.212 120.360 -0.148 RESID 67 (A): HA 4.084 4.084 4.151 -0.067 RESID 67 (A): C 181.015 181.015 179.365 1.650 RESID 67 (A): CA 55.176 55.176 54.866 0.310 RESID 67 (A): CB 17.841 17.841 18.097 -0.256 RESID 67 (A): H 8.339 8.339 8.475 -0.136 RESID 68 (A): N 122.433 122.433 121.083 1.350 RESID 68 (A): HA 4.155 4.155 4.109 0.046 RESID 68 (A): C 180.071 180.071 179.386 0.685 RESID 68 (A): CA 54.950 54.950 54.461 0.489 RESID 68 (A): CB 19.247 19.247 18.241 1.006 RESID 68 (A): H 8.184 8.184 7.559 0.625 RESID 69 (A): N 119.845 119.845 121.239 -1.394 RESID 69 (A): HA 3.832 3.832 3.806 0.026 RESID 69 (A): C 178.826 178.826 179.691 -0.865 RESID 69 (A): CA 55.530 55.530 55.050 0.480 RESID 69 (A): CB 17.977 17.977 17.684 0.292 RESID 69 (A): H 8.511 8.511 8.380 0.131 RESID 70 (Q): N 116.137 116.137 118.259 -2.122 RESID 70 (Q): HA 3.600 3.600 3.806 -0.206 RESID 70 (Q): C 177.832 177.832 178.424 -0.592 RESID 70 (Q): CA 60.050 60.050 58.993 1.056 RESID 70 (Q): CB 28.175 28.175 28.549 -0.374 RESID 70 (Q): H 8.528 8.528 8.110 0.418 RESID 71 (A): N 120.118 120.118 123.184 -3.066 RESID 71 (A): HA 4.063 4.063 3.921 0.142 RESID 71 (A): C 180.495 180.495 179.431 1.064 RESID 71 (A): CA 55.178 55.178 55.315 -0.137 RESID 71 (A): CB 17.896 17.896 18.443 -0.547 RESID 71 (A): H 7.625 7.625 7.692 -0.067 RESID 72 (L): N 117.959 117.959 119.164 -1.205 RESID 72 (L): HA 4.173 4.173 4.393 -0.220 RESID 72 (L): C 180.674 180.674 180.146 0.528 RESID 72 (L): CA 57.554 57.554 57.432 0.122 RESID 72 (L): CB 42.767 42.767 41.578 1.189 RESID 72 (L): H 8.068 8.068 8.182 -0.114 RESID 73 (L): N 119.237 119.237 119.399 -0.162 RESID 73 (L): HA 4.114 4.114 4.044 0.070 RESID 73 (L): C 177.691 177.691 177.940 -0.249 RESID 73 (L): CA 56.724 56.724 57.044 -0.320 RESID 73 (L): CB 42.589 42.589 41.754 0.835 RESID 73 (L): H 8.251 8.251 8.116 0.135 RESID 74 (A): N 120.421 120.421 118.448 1.973 RESID 74 (A): HA 4.288 4.288 4.269 0.019 RESID 74 (A): C 178.222 178.222 177.890 0.332 RESID 74 (A): CA 52.861 52.861 52.411 0.450 RESID 74 (A): CB 19.198 19.198 19.310 -0.112 RESID 74 (A): H 7.765 7.765 7.878 -0.113 RESID 75 (G): N 106.485 106.485 106.794 -0.309 RESID 75 (G): C 174.299 174.299 173.712 0.587 RESID 75 (G): CA 45.787 45.787 45.001 0.786 RESID 75 (G): H 7.895 7.895 7.691 0.204 RESID 76 (R): N 119.703 119.703 117.767 1.936 RESID 76 (R): HA 4.502 4.502 4.907 -0.405 RESID 76 (R): C 175.750 175.750 174.004 1.746 RESID 76 (R): CA 55.407 55.407 54.286 1.121 RESID 76 (R): CB 31.303 31.303 32.054 -0.751 RESID 76 (R): H 8.110 8.110 8.081 0.029 RESID 77 (T): N 116.771 116.771 111.347 5.424 RESID 77 (T): HA 4.582 4.582 4.794 -0.212 RESID 77 (T): CA 59.920 59.920 58.340 1.579 RESID 77 (T): CB 69.810 69.810 69.885 -0.075 RESID 77 (T): H 8.181 8.181 8.275 -0.094 RESID 78 (P): HA 4.368 4.368 4.579 -0.211 RESID 78 (P): C 176.366 176.366 176.433 -0.067 RESID 78 (P): CA 63.154 63.154 62.553 0.601 RESID 78 (P): CB 32.108 32.108 32.660 -0.552 RESID 79 (A): N 124.715 124.715 122.019 2.696 RESID 79 (A): HA 4.246 4.246 4.251 -0.005 RESID 79 (A): C 177.314 177.314 177.431 -0.117 RESID 79 (A): CA 52.398 52.398 51.916 0.482 RESID 79 (A): CB 19.306 19.306 18.244 1.062 RESID 79 (A): H 8.417 8.417 8.338 0.079 RESID 80 (A): N 123.467 123.467 122.393 1.074 RESID 80 (A): HA 4.290 4.290 4.354 -0.064 RESID 80 (A): C 177.000 177.000 178.199 -1.199 RESID 80 (A): CA 52.010 52.010 51.549 0.461 RESID 80 (A): CB 19.447 19.447 19.286 0.161 RESID 80 (A): H 8.232 8.232 7.624 0.608 RESID 81 (A): N 125.029 125.029 121.778 3.251 RESID 81 (A): HA 4.562 4.562 4.273 0.289 RESID 81 (A): CA 50.431 50.431 51.923 -1.492 RESID 81 (A): CB 19.480 19.480 17.764 1.716 RESID 81 (A): H 8.250 8.250 8.233 0.017 RESID 82 (P): HA 4.412 4.412 4.367 0.045 RESID 82 (P): C 176.531 176.531 176.265 0.266 RESID 82 (P): CA 62.998 62.998 62.588 0.410 RESID 82 (P): CB 32.083 32.083 30.329 1.754 RESID 83 (R): N 122.956 122.956 118.515 4.441 RESID 83 (R): HA 4.611 4.611 4.075 0.536 RESID 83 (R): CA 53.778 53.778 56.150 -2.372 RESID 83 (R): CB 30.242 30.242 27.985 2.257 RESID 83 (R): H 8.384 8.384 8.070 0.314 N HA C CA CB H RESID 3 (G): 0.180 ----- -0.641 0.762 ----- 0.689 RESID 4 (S): 1.274 0.072 -0.124 -0.622 0.170 -0.427 RESID 5 (Y): 0.886 -0.139 1.236 0.140 -2.108 0.741 RESID 6 (T): 0.841 -0.023 -0.185 0.441 0.135 -0.092 RESID 7 (G): 1.243 ----- 0.427 0.396 ----- 0.872 RESID 8 (A): 2.086 -0.371 2.095 1.410 -1.405 0.964 RESID 9 (G): 0.798 ----- -0.011 0.678 ----- 0.232 RESID 10 (E): 2.212 -0.152 ----- 0.167 -0.404 -0.050 RESID 11 (P): ----- -0.084 0.725 0.412 -0.788 ----- RESID 12 (S): 0.898 0.012 -1.466 0.651 0.339 0.280 RESID 13 (Q): -4.625 0.055 1.008 -0.720 0.426 -0.350 RESID 14 (A): 0.708 0.080 0.029 -0.695 0.587 0.468 RESID 15 (D): -0.031 -0.002 -0.378 -1.275 0.019 0.406 RESID 16 (L): 1.866 0.085 -0.205 -0.314 -0.008 0.152 RESID 17 (D): 0.511 0.008 0.685 0.462 0.604 -0.080 RESID 18 (A): -0.738 -0.022 1.238 -0.033 -0.265 0.370 RESID 19 (L): 2.214 -0.121 -0.193 1.161 0.173 0.527 RESID 20 (L): 0.182 -0.228 0.635 0.009 -1.588 -0.243 RESID 21 (S): 1.539 0.023 -0.847 0.631 0.041 0.030 RESID 22 (A): 0.276 -0.156 1.687 0.708 -0.319 0.435 RESID 23 (V): 0.511 0.085 2.008 0.964 0.337 0.974 RESID 24 (R): 1.667 0.036 -0.231 1.426 0.060 0.123 RESID 25 (D): -1.245 ----- 0.157 1.090 -0.050 0.382 RESID 26 (N): -1.417 0.061 -0.705 0.834 -0.518 0.053 RESID 27 (R): 1.276 -0.167 0.109 1.957 -0.120 0.168 RESID 28 (L): -2.388 -0.094 0.334 0.328 1.595 -0.508 RESID 29 (S): -0.673 -0.225 -0.796 -0.309 0.297 -0.018 RESID 30 (I): -2.317 -0.153 -0.586 1.011 -0.103 0.147 RESID 31 (E): -1.602 -0.261 0.515 1.257 0.008 -0.012 RESID 32 (Q): -0.961 -0.046 0.915 -0.245 0.873 -0.404 RESID 33 (A): 1.154 -0.199 -0.954 0.509 0.738 0.230 RESID 34 (V): -2.795 -0.300 1.199 -0.044 -0.055 0.619 RESID 35 (T): -1.466 -0.043 -0.237 -0.599 0.453 -0.387 RESID 36 (L): 1.081 -0.063 0.054 0.119 0.294 -0.399 RESID 37 (L): -1.252 0.101 -0.357 -1.849 0.047 0.003 RESID 38 (T): -0.441 -0.118 ----- 0.289 0.899 -0.000 RESID 39 (P): ----- 0.119 1.021 0.998 -0.260 ----- RESID 40 (R): -2.231 -0.091 -0.239 1.007 0.826 0.067 RESID 41 (R): 1.956 0.265 0.711 -0.138 0.818 -0.164 RESID 42 (G): 1.346 ----- ----- 0.904 ----- 0.080 RESID 44 (G): ----- ----- 0.784 ----- ----- ----- RESID 45 (S): 0.451 -0.161 0.003 0.714 0.018 0.128 RESID 46 (G): 2.298 ----- -0.674 1.149 ----- 0.323 RESID 47 (G): 2.339 ----- 0.529 ----- ----- -0.355 RESID 48 (G): 1.014 ----- 0.881 ----- ----- 0.938 RESID 49 (S): -2.863 -0.130 0.983 0.157 1.458 -0.168 RESID 50 (M): 1.953 -0.366 1.374 0.798 -0.753 0.573 RESID 51 (D): -1.196 -0.250 -0.334 0.205 -2.690 0.143 RESID 52 (A): -3.918 -0.040 -0.162 0.291 -0.310 -0.331 RESID 53 (K): -1.247 -0.421 0.341 0.879 -0.105 -0.030 RESID 54 (E): 3.389 -0.061 -0.510 0.687 0.181 -0.051 RESID 55 (I): -1.346 -0.288 -0.258 -0.078 0.848 -0.171 RESID 56 (L): -3.287 -0.181 -0.800 0.154 2.494 -0.052 RESID 57 (T): 0.788 -0.076 -1.056 0.270 0.283 -0.263 RESID 58 (R): -0.622 0.226 1.086 -0.463 0.376 -0.057 RESID 59 (F): -1.247 0.388 0.845 0.174 0.009 0.106 RESID 60 (K): 4.103 -0.338 -0.264 0.718 0.147 0.368 RESID 61 (D): -0.622 0.089 -0.021 0.440 -0.328 0.278 RESID 62 (G): 1.145 ----- -0.618 0.296 ----- 0.016 RESID 63 (G): 2.177 ----- 0.503 0.930 ----- 0.356 RESID 64 (L): 0.218 -0.113 0.685 0.028 1.083 -0.311 RESID 65 (D): -1.733 -0.393 -1.570 -1.017 -1.414 -0.394 RESID 66 (R): -1.514 -0.027 -0.925 1.260 0.458 -0.138 RESID 67 (A): -0.148 -0.067 1.650 0.310 -0.256 -0.136 RESID 68 (A): 1.350 0.046 0.685 0.489 1.006 0.625 RESID 69 (A): -1.394 0.026 -0.865 0.480 0.292 0.131 RESID 70 (Q): -2.122 -0.206 -0.592 1.056 -0.374 0.418 RESID 71 (A): -3.066 0.142 1.064 -0.137 -0.547 -0.067 RESID 72 (L): -1.205 -0.220 0.528 0.122 1.189 -0.114 RESID 73 (L): -0.162 0.070 -0.249 -0.320 0.835 0.135 RESID 74 (A): 1.973 0.019 0.332 0.450 -0.112 -0.113 RESID 75 (G): -0.309 ----- 0.587 0.786 ----- 0.204 RESID 76 (R): 1.936 -0.405 1.746 1.121 -0.751 0.029 RESID 77 (T): 5.424 -0.212 ----- 1.579 -0.075 -0.094 RESID 78 (P): ----- -0.211 -0.067 0.601 -0.552 ----- RESID 79 (A): 2.696 -0.005 -0.117 0.482 1.062 0.079 RESID 80 (A): 1.074 -0.064 -1.199 0.461 0.161 0.608 RESID 81 (A): 3.251 0.289 ----- -1.492 1.716 0.017 RESID 82 (P): ----- 0.045 0.266 0.410 1.754 ----- RESID 83 (R): 4.441 0.536 ----- -2.372 2.257 0.314 DATA CS_STAT_INFO N RMS: 1.965 ppm Count: 75 Average Difference: -0.221 +/- 1.966 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 85 Average Difference: 0.017 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 75 Average Difference: -0.175 +/- 0.819 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 78 Average Difference: -0.335 +/- 0.751 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 70 Average Difference: -0.156 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 75 Average Difference: -0.118 +/- 0.350 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.644 -0.172 RESID 2 (P): C 177.459 177.459 176.399 1.060 RESID 2 (P): CA 63.574 63.574 62.835 0.739 RESID 2 (P): CB 32.146 32.146 32.510 -0.364 RESID 3 (G): N 109.882 109.882 107.690 2.192 RESID 3 (G): C 174.103 174.103 172.702 1.401 RESID 3 (G): CA 45.272 45.272 44.667 0.605 RESID 3 (G): H 8.645 8.645 8.901 -0.256 RESID 4 (S): N 115.534 115.534 115.161 0.373 RESID 4 (S): HA 4.438 4.438 4.777 -0.339 RESID 4 (S): C 174.137 174.137 173.872 0.265 RESID 4 (S): CA 58.319 58.319 58.065 0.254 RESID 4 (S): CB 63.864 63.864 63.992 -0.128 RESID 4 (S): H 8.127 8.127 8.377 -0.250 RESID 5 (Y): N 122.533 122.533 123.528 -0.995 RESID 5 (Y): HA 4.670 4.670 4.143 0.527 RESID 5 (Y): C 176.109 176.109 175.018 1.091 RESID 5 (Y): CA 58.115 58.115 59.419 -1.304 RESID 5 (Y): CB 38.855 38.855 38.104 0.751 RESID 5 (Y): H 8.349 8.349 8.607 -0.258 RESID 6 (T): N 116.290 116.290 114.453 1.837 RESID 6 (T): HA 4.305 4.305 4.073 0.232 RESID 6 (T): C 174.899 174.899 174.922 -0.023 RESID 6 (T): CA 61.743 61.743 61.739 0.004 RESID 6 (T): CB 69.859 69.859 68.961 0.898 RESID 6 (T): H 8.177 8.177 7.668 0.509 RESID 7 (G): N 110.576 110.576 111.728 -1.152 RESID 7 (G): C 173.596 173.596 174.194 -0.598 RESID 7 (G): CA 45.347 45.347 45.078 0.269 RESID 7 (G): H 7.646 7.646 7.739 -0.093 RESID 8 (A): N 123.499 123.499 122.202 1.297 RESID 8 (A): HA 4.355 4.355 3.991 0.364 RESID 8 (A): C 178.119 178.119 178.641 -0.522 RESID 8 (A): CA 52.547 52.547 52.133 0.414 RESID 8 (A): CB 19.387 19.387 17.557 1.830 RESID 8 (A): H 8.171 8.171 8.461 -0.290 RESID 9 (G): N 108.467 108.467 106.849 1.618 RESID 9 (G): C 173.664 173.664 174.945 -1.281 RESID 9 (G): CA 45.129 45.129 45.341 -0.212 RESID 9 (G): H 8.398 8.398 8.472 -0.074 RESID 10 (E): N 121.535 121.535 119.765 1.770 RESID 10 (E): HA 4.598 4.598 4.627 -0.029 RESID 10 (E): CA 54.252 54.252 53.574 0.678 RESID 10 (E): CB 29.959 29.959 31.287 -1.327 RESID 10 (E): H 8.230 8.230 7.758 0.472 RESID 11 (P): HA 4.454 4.454 4.446 0.008 RESID 11 (P): C 176.799 176.799 176.164 0.635 RESID 11 (P): CA 63.302 63.302 62.558 0.744 RESID 11 (P): CB 32.024 32.024 32.345 -0.321 RESID 12 (S): N 117.122 117.122 116.986 0.136 RESID 12 (S): HA 4.469 4.469 4.447 0.022 RESID 12 (S): C 174.904 174.904 175.959 -1.055 RESID 12 (S): CA 57.876 57.876 58.575 -0.700 RESID 12 (S): CB 64.624 64.624 63.867 0.757 RESID 12 (S): H 8.721 8.721 8.398 0.323 RESID 13 (Q): N 121.678 121.678 126.790 -5.112 RESID 13 (Q): HA 4.120 4.120 4.009 0.111 RESID 13 (Q): C 178.113 178.113 177.432 0.681 RESID 13 (Q): CA 57.857 57.857 58.660 -0.803 RESID 13 (Q): CB 28.742 28.742 28.490 0.252 RESID 13 (Q): H 8.660 8.660 9.047 -0.387 RESID 14 (A): N 122.557 122.557 121.324 1.233 RESID 14 (A): HA 4.208 4.208 4.195 0.013 RESID 14 (A): C 179.168 179.168 179.061 0.107 RESID 14 (A): CA 54.063 54.063 54.430 -0.367 RESID 14 (A): CB 18.974 18.974 17.983 0.991 RESID 14 (A): H 8.251 8.251 8.403 -0.152 RESID 15 (D): N 120.191 120.191 119.988 0.203 RESID 15 (D): HA 4.495 4.495 4.484 0.011 RESID 15 (D): C 178.121 178.121 178.256 -0.135 RESID 15 (D): CA 55.503 55.503 56.597 -1.094 RESID 15 (D): CB 40.585 40.585 40.985 -0.400 RESID 15 (D): H 8.049 8.049 7.574 0.475 RESID 16 (L): N 122.661 122.661 120.379 2.282 RESID 16 (L): HA 4.003 4.003 3.849 0.154 RESID 16 (L): C 178.320 178.320 178.459 -0.139 RESID 16 (L): CA 57.735 57.735 58.134 -0.399 RESID 16 (L): CB 41.917 41.917 41.796 0.121 RESID 16 (L): H 8.258 8.258 7.963 0.295 RESID 17 (D): N 119.364 119.364 118.968 0.396 RESID 17 (D): HA 4.243 4.243 4.238 0.005 RESID 17 (D): C 178.534 178.534 178.210 0.324 RESID 17 (D): CA 58.094 58.094 57.545 0.549 RESID 17 (D): CB 41.455 41.455 40.746 0.709 RESID 17 (D): H 8.299 8.299 8.129 0.170 RESID 18 (A): N 121.057 121.057 121.546 -0.489 RESID 18 (A): HA 4.125 4.125 4.164 -0.039 RESID 18 (A): C 180.942 180.942 179.741 1.201 RESID 18 (A): CA 54.947 54.947 54.901 0.046 RESID 18 (A): CB 18.217 18.217 18.534 -0.317 RESID 18 (A): H 7.851 7.851 7.687 0.164 RESID 19 (L): N 122.159 122.159 120.141 2.018 RESID 19 (L): HA 3.975 3.975 4.066 -0.091 RESID 19 (L): C 178.447 178.447 178.632 -0.185 RESID 19 (L): CA 58.814 58.814 57.707 1.107 RESID 19 (L): CB 42.373 42.373 42.133 0.240 RESID 19 (L): H 7.941 7.941 7.608 0.333 RESID 20 (L): N 119.065 119.065 118.495 0.570 RESID 20 (L): HA 3.710 3.710 3.895 -0.185 RESID 20 (L): C 179.763 179.763 179.124 0.639 RESID 20 (L): CA 58.397 58.397 58.302 0.095 RESID 20 (L): CB 39.866 39.866 41.287 -1.421 RESID 20 (L): H 8.454 8.454 8.612 -0.158 RESID 21 (S): N 115.603 115.603 114.206 1.397 RESID 21 (S): HA 4.199 4.199 4.129 0.070 RESID 21 (S): C 175.002 175.002 175.922 -0.920 RESID 21 (S): CA 62.502 62.502 61.200 1.302 RESID 21 (S): CB 62.806 62.806 63.056 -0.250 RESID 21 (S): H 8.248 8.248 7.945 0.303 RESID 22 (A): N 123.437 123.437 123.713 -0.276 RESID 22 (A): HA 4.066 4.066 4.184 -0.118 RESID 22 (A): C 180.273 180.273 178.511 1.762 RESID 22 (A): CA 55.487 55.487 54.696 0.791 RESID 22 (A): CB 18.231 18.231 18.574 -0.343 RESID 22 (A): H 7.982 7.982 7.505 0.477 RESID 23 (V): N 119.580 119.580 119.096 0.484 RESID 23 (V): HA 4.233 4.233 4.176 0.057 RESID 23 (V): C 180.144 180.144 178.195 1.949 RESID 23 (V): CA 65.474 65.474 64.344 1.130 RESID 23 (V): CB 32.211 32.211 31.920 0.291 RESID 23 (V): H 8.382 8.382 7.662 0.720 RESID 24 (R): N 122.585 122.585 119.779 2.806 RESID 24 (R): HA 3.921 3.921 4.006 -0.085 RESID 24 (R): C 177.169 177.169 177.329 -0.160 RESID 24 (R): CA 59.514 59.514 58.213 1.301 RESID 24 (R): CB 29.895 29.895 30.025 -0.130 RESID 24 (R): H 8.589 8.589 8.398 0.191 RESID 25 (D): N 115.538 115.538 116.876 -1.338 RESID 25 (D): C 175.579 175.579 175.700 -0.121 RESID 25 (D): CA 54.353 54.353 53.225 1.128 RESID 25 (D): CB 40.715 40.715 41.290 -0.575 RESID 25 (D): H 8.083 8.083 7.678 0.405 RESID 26 (N): N 113.668 113.668 114.770 -1.102 RESID 26 (N): HA 4.492 4.492 4.348 0.144 RESID 26 (N): C 174.953 174.953 175.417 -0.464 RESID 26 (N): CA 55.223 55.223 54.990 0.233 RESID 26 (N): CB 37.451 37.451 36.693 0.758 RESID 26 (N): H 7.860 7.860 8.007 -0.147 RESID 27 (R): N 117.078 117.078 117.191 -0.113 RESID 27 (R): HA 4.303 4.303 4.402 -0.099 RESID 27 (R): C 176.011 176.011 175.152 0.859 RESID 27 (R): CA 57.582 57.582 56.259 1.323 RESID 27 (R): CB 31.374 31.374 31.363 0.011 RESID 27 (R): H 8.700 8.700 8.138 0.562 RESID 28 (L): N 119.538 119.538 120.776 -1.238 RESID 28 (L): HA 4.626 4.626 4.769 -0.143 RESID 28 (L): C 175.563 175.563 175.383 0.180 RESID 28 (L): CA 53.403 53.403 53.025 0.378 RESID 28 (L): CB 46.720 46.720 45.080 1.640 RESID 28 (L): H 7.101 7.101 7.609 -0.508 RESID 29 (S): N 119.714 119.714 120.876 -1.162 RESID 29 (S): HA 4.512 4.512 4.718 -0.206 RESID 29 (S): C 174.769 174.769 175.706 -0.937 RESID 29 (S): CA 56.883 56.883 57.242 -0.359 RESID 29 (S): CB 65.067 65.067 65.126 -0.059 RESID 29 (S): H 8.885 8.885 8.829 0.056 RESID 30 (I): N 121.990 121.990 124.465 -2.475 RESID 30 (I): HA 3.564 3.564 3.712 -0.148 RESID 30 (I): C 177.419 177.419 178.113 -0.694 RESID 30 (I): CA 65.706 65.706 64.873 0.833 RESID 30 (I): CB 37.132 37.132 37.252 -0.120 RESID 30 (I): H 8.953 8.953 8.832 0.121 RESID 31 (E): N 117.222 117.222 118.818 -1.596 RESID 31 (E): HA 3.863 3.863 4.109 -0.246 RESID 31 (E): C 179.559 179.559 179.033 0.526 RESID 31 (E): CA 60.514 60.514 59.316 1.198 RESID 31 (E): CB 29.046 29.046 29.048 -0.002 RESID 31 (E): H 8.669 8.669 8.686 -0.017 RESID 32 (Q): N 118.595 118.595 119.481 -0.886 RESID 32 (Q): HA 4.045 4.045 4.108 -0.063 RESID 32 (Q): C 179.113 179.113 178.177 0.936 RESID 32 (Q): CA 58.501 58.501 58.715 -0.214 RESID 32 (Q): CB 29.286 29.286 28.433 0.853 RESID 32 (Q): H 7.949 7.949 8.340 -0.391 RESID 33 (A): N 123.062 123.062 122.051 1.011 RESID 33 (A): HA 3.913 3.913 4.128 -0.215 RESID 33 (A): C 178.918 178.918 179.874 -0.956 RESID 33 (A): CA 55.538 55.538 54.949 0.589 RESID 33 (A): CB 19.146 19.146 18.348 0.798 RESID 33 (A): H 8.520 8.520 8.322 0.198 RESID 34 (V): N 115.551 115.551 118.021 -2.470 RESID 34 (V): HA 3.383 3.383 3.683 -0.300 RESID 34 (V): C 179.013 179.013 177.989 1.024 RESID 34 (V): CA 67.031 67.031 66.178 0.853 RESID 34 (V): CB 31.575 31.575 31.784 -0.209 RESID 34 (V): H 8.469 8.469 7.693 0.776 RESID 35 (T): N 114.806 114.806 115.082 -0.276 RESID 35 (T): HA 4.012 4.012 4.106 -0.094 RESID 35 (T): C 176.151 176.151 176.267 -0.116 RESID 35 (T): CA 65.944 65.944 65.647 0.297 RESID 35 (T): CB 68.902 68.902 69.010 -0.108 RESID 35 (T): H 7.598 7.598 7.853 -0.255 RESID 36 (L): N 120.922 120.922 119.740 1.182 RESID 36 (L): HA 4.183 4.183 4.259 -0.076 RESID 36 (L): C 177.940 177.940 178.441 -0.501 RESID 36 (L): CA 56.610 56.610 56.367 0.243 RESID 36 (L): CB 42.277 42.277 41.884 0.393 RESID 36 (L): H 7.516 7.516 8.236 -0.720 RESID 37 (L): N 118.066 118.066 120.026 -1.960 RESID 37 (L): HA 4.337 4.337 4.289 0.048 RESID 37 (L): C 177.013 177.013 177.158 -0.145 RESID 37 (L): CA 54.877 54.877 56.381 -1.504 RESID 37 (L): CB 43.021 43.021 43.000 0.021 RESID 37 (L): H 7.444 7.444 7.599 -0.155 RESID 38 (T): N 116.689 116.689 112.194 4.495 RESID 38 (T): HA 4.469 4.469 4.073 0.396 RESID 38 (T): CA 61.736 61.736 62.795 -1.059 RESID 38 (T): CB 69.544 69.544 67.523 2.021 RESID 38 (T): H 7.925 7.925 8.123 -0.198 RESID 39 (P): HA 4.473 4.473 4.448 0.025 RESID 39 (P): C 177.055 177.055 177.383 -0.328 RESID 39 (P): CA 63.505 63.505 62.604 0.901 RESID 39 (P): CB 32.140 32.140 32.432 -0.292 RESID 40 (R): N 120.701 120.701 120.543 0.158 RESID 40 (R): HA 4.307 4.307 4.148 0.159 RESID 40 (R): C 176.527 176.527 175.906 0.621 RESID 40 (R): CA 56.307 56.307 57.048 -0.741 RESID 40 (R): CB 30.797 30.797 30.885 -0.088 RESID 40 (R): H 8.384 8.384 8.650 -0.266 RESID 41 (R): N 121.467 121.467 121.995 -0.528 RESID 41 (R): HA 4.381 4.381 4.471 -0.090 RESID 41 (R): C 176.791 176.791 176.248 0.543 RESID 41 (R): CA 56.227 56.227 55.355 0.872 RESID 41 (R): CB 30.869 30.869 31.419 -0.550 RESID 41 (R): H 8.367 8.367 8.456 -0.089 RESID 42 (G): N 110.418 110.418 113.948 -3.530 RESID 42 (G): CA 45.347 45.347 45.010 0.337 RESID 42 (G): H 8.538 8.538 8.659 -0.121 RESID 44 (G): C 174.487 174.487 174.994 -0.507 RESID 45 (S): N 115.788 115.788 116.230 -0.442 RESID 45 (S): HA 4.515 4.515 4.528 -0.013 RESID 45 (S): C 175.337 175.337 174.420 0.917 RESID 45 (S): CA 58.590 58.590 57.885 0.705 RESID 45 (S): CB 63.920 63.920 63.493 0.427 RESID 45 (S): H 8.422 8.422 7.950 0.472 RESID 46 (G): N 111.003 111.003 109.542 1.461 RESID 46 (G): C 174.837 174.837 174.129 0.708 RESID 46 (G): CA 45.497 45.497 44.786 0.711 RESID 46 (G): H 8.600 8.600 7.565 1.035 RESID 47 (G): N 108.933 108.933 109.796 -0.863 RESID 47 (G): C 174.864 174.864 174.804 0.060 RESID 47 (G): H 8.398 8.398 8.266 0.132 RESID 48 (G): N 108.905 108.905 107.627 1.278 RESID 48 (G): C 174.496 174.496 174.843 -0.347 RESID 48 (G): H 8.418 8.418 8.247 0.171 RESID 49 (S): N 115.575 115.575 115.828 -0.253 RESID 49 (S): HA 4.439 4.439 4.391 0.048 RESID 49 (S): C 174.539 174.539 175.541 -1.002 RESID 49 (S): CA 58.826 58.826 59.274 -0.448 RESID 49 (S): CB 64.100 64.100 63.406 0.694 RESID 49 (S): H 8.292 8.292 8.303 -0.011 RESID 50 (M): N 121.907 121.907 120.023 1.884 RESID 50 (M): HA 4.445 4.445 4.167 0.278 RESID 50 (M): C 175.456 175.456 175.102 0.354 RESID 50 (M): CA 55.951 55.951 55.453 0.498 RESID 50 (M): CB 33.967 33.967 31.555 2.412 RESID 50 (M): H 8.310 8.310 8.760 -0.450 RESID 51 (D): N 122.904 122.904 121.337 1.567 RESID 51 (D): HA 4.641 4.641 4.572 0.069 RESID 51 (D): C 176.239 176.239 177.053 -0.814 RESID 51 (D): CA 53.511 53.511 54.300 -0.789 RESID 51 (D): CB 41.513 41.513 43.141 -1.628 RESID 51 (D): H 8.506 8.506 8.175 0.331 RESID 52 (A): N 123.354 123.354 127.876 -4.522 RESID 52 (A): HA 3.846 3.846 3.910 -0.064 RESID 52 (A): C 178.517 178.517 179.102 -0.585 RESID 52 (A): CA 55.598 55.598 55.453 0.145 RESID 52 (A): CB 18.617 18.617 18.923 -0.306 RESID 52 (A): H 8.506 8.506 8.905 -0.399 RESID 53 (K): N 117.034 117.034 118.976 -1.942 RESID 53 (K): HA 3.598 3.598 3.978 -0.380 RESID 53 (K): C 179.171 179.171 178.365 0.806 RESID 53 (K): CA 60.402 60.402 59.516 0.886 RESID 53 (K): CB 32.058 32.058 32.050 0.008 RESID 53 (K): H 8.407 8.407 8.736 -0.329 RESID 54 (E): N 123.212 123.212 119.395 3.817 RESID 54 (E): HA 4.073 4.073 4.141 -0.069 RESID 54 (E): C 178.526 178.526 179.048 -0.522 RESID 54 (E): CA 59.744 59.744 59.281 0.463 RESID 54 (E): CB 29.338 29.338 29.553 -0.215 RESID 54 (E): H 8.005 8.005 7.678 0.327 RESID 55 (I): N 119.567 119.567 121.401 -1.834 RESID 55 (I): HA 3.429 3.429 3.729 -0.300 RESID 55 (I): C 177.999 177.999 178.313 -0.314 RESID 55 (I): CA 65.612 65.612 65.637 -0.025 RESID 55 (I): CB 38.711 38.711 37.929 0.782 RESID 55 (I): H 8.088 8.088 8.101 -0.013 RESID 56 (L): N 116.646 116.646 119.728 -3.082 RESID 56 (L): HA 4.004 4.004 4.174 -0.170 RESID 56 (L): C 178.636 178.636 179.413 -0.777 RESID 56 (L): CA 58.064 58.064 58.055 0.009 RESID 56 (L): CB 42.944 42.944 40.430 2.514 RESID 56 (L): H 8.477 8.477 8.606 -0.129 RESID 57 (T): N 117.148 117.148 116.367 0.781 RESID 57 (T): HA 3.833 3.833 3.926 -0.093 RESID 57 (T): C 175.836 175.836 176.872 -1.036 RESID 57 (T): CA 67.615 67.615 67.319 0.296 RESID 57 (T): CB 68.860 68.860 68.581 0.280 RESID 57 (T): H 8.260 8.260 7.891 0.369 RESID 58 (R): N 120.818 120.818 121.431 -0.613 RESID 58 (R): HA 4.248 4.248 4.040 0.208 RESID 58 (R): C 179.476 179.476 178.321 1.155 RESID 58 (R): CA 59.275 59.275 59.715 -0.440 RESID 58 (R): CB 30.548 30.548 30.166 0.382 RESID 58 (R): H 8.202 8.202 8.351 -0.149 RESID 59 (F): N 119.668 119.668 121.252 -1.584 RESID 59 (F): HA 4.748 4.748 4.498 0.250 RESID 59 (F): C 178.260 178.260 177.301 0.959 RESID 59 (F): CA 60.277 60.277 60.286 -0.009 RESID 59 (F): CB 39.220 39.220 39.240 -0.020 RESID 59 (F): H 8.615 8.615 8.486 0.129 RESID 60 (K): N 123.687 123.687 118.880 4.807 RESID 60 (K): HA 3.487 3.487 3.680 -0.193 RESID 60 (K): C 177.801 177.801 178.810 -1.009 RESID 60 (K): CA 59.825 59.825 59.164 0.661 RESID 60 (K): CB 32.416 32.416 32.392 0.025 RESID 60 (K): H 8.800 8.800 8.389 0.411 RESID 61 (D): N 116.083 116.083 118.569 -2.486 RESID 61 (D): HA 4.593 4.593 4.450 0.143 RESID 61 (D): C 177.052 177.052 176.803 0.249 RESID 61 (D): CA 54.919 54.919 55.327 -0.408 RESID 61 (D): CB 41.006 41.006 41.042 -0.036 RESID 61 (D): H 8.107 8.107 7.991 0.116 RESID 62 (G): N 107.294 107.294 105.732 1.562 RESID 62 (G): C 175.018 175.018 175.551 -0.533 RESID 62 (G): CA 45.385 45.385 45.021 0.364 RESID 62 (G): H 7.625 7.625 7.320 0.305 RESID 63 (G): N 109.718 109.718 107.449 2.269 RESID 63 (G): C 173.393 173.393 173.684 -0.291 RESID 63 (G): CA 45.737 45.737 44.998 0.739 RESID 63 (G): H 8.687 8.687 8.163 0.524 RESID 64 (L): N 119.332 119.332 120.944 -1.612 RESID 64 (L): HA 4.718 4.718 4.758 -0.040 RESID 64 (L): C 175.357 175.357 175.342 0.015 RESID 64 (L): CA 53.937 53.937 53.703 0.234 RESID 64 (L): CB 47.077 47.077 45.774 1.303 RESID 64 (L): H 7.034 7.034 7.475 -0.441 RESID 65 (D): N 121.569 121.569 124.697 -3.128 RESID 65 (D): HA 4.793 4.793 5.060 -0.267 RESID 65 (D): C 175.652 175.652 177.346 -1.694 RESID 65 (D): CA 52.877 52.877 53.971 -1.094 RESID 65 (D): CB 41.818 41.818 42.585 -0.767 RESID 65 (D): H 8.287 8.287 8.677 -0.390 RESID 66 (R): N 120.199 120.199 121.956 -1.757 RESID 66 (R): HA 3.755 3.755 3.859 -0.104 RESID 66 (R): C 177.271 177.271 177.906 -0.635 RESID 66 (R): CA 60.564 60.564 59.930 0.634 RESID 66 (R): CB 30.849 30.849 30.218 0.631 RESID 66 (R): H 8.860 8.860 8.933 -0.073 RESID 67 (A): N 120.212 120.212 120.169 0.043 RESID 67 (A): HA 4.084 4.084 4.183 -0.099 RESID 67 (A): C 181.015 181.015 179.719 1.296 RESID 67 (A): CA 55.176 55.176 54.894 0.282 RESID 67 (A): CB 17.841 17.841 18.107 -0.266 RESID 67 (A): H 8.339 8.339 8.475 -0.136 RESID 68 (A): N 122.433 122.433 120.985 1.448 RESID 68 (A): HA 4.155 4.155 4.137 0.018 RESID 68 (A): C 180.071 180.071 179.444 0.627 RESID 68 (A): CA 54.950 54.950 54.411 0.539 RESID 68 (A): CB 19.247 19.247 18.206 1.041 RESID 68 (A): H 8.184 8.184 7.661 0.523 RESID 69 (A): N 119.845 119.845 121.479 -1.634 RESID 69 (A): HA 3.832 3.832 3.851 -0.019 RESID 69 (A): C 178.826 178.826 179.712 -0.886 RESID 69 (A): CA 55.530 55.530 55.079 0.451 RESID 69 (A): CB 17.977 17.977 17.776 0.200 RESID 69 (A): H 8.511 8.511 8.503 0.008 RESID 70 (Q): N 116.137 116.137 118.239 -2.102 RESID 70 (Q): HA 3.600 3.600 3.805 -0.205 RESID 70 (Q): C 177.832 177.832 178.443 -0.611 RESID 70 (Q): CA 60.050 60.050 58.961 1.089 RESID 70 (Q): CB 28.175 28.175 28.562 -0.387 RESID 70 (Q): H 8.528 8.528 8.152 0.376 RESID 71 (A): N 120.118 120.118 123.171 -3.053 RESID 71 (A): HA 4.063 4.063 3.969 0.094 RESID 71 (A): C 180.495 180.495 179.557 0.938 RESID 71 (A): CA 55.178 55.178 55.303 -0.126 RESID 71 (A): CB 17.896 17.896 18.535 -0.639 RESID 71 (A): H 7.625 7.625 7.811 -0.186 RESID 72 (L): N 117.959 117.959 119.233 -1.274 RESID 72 (L): HA 4.173 4.173 4.208 -0.035 RESID 72 (L): C 180.674 180.674 179.518 1.156 RESID 72 (L): CA 57.554 57.554 57.306 0.248 RESID 72 (L): CB 42.767 42.767 41.434 1.333 RESID 72 (L): H 8.068 8.068 8.325 -0.257 RESID 73 (L): N 119.237 119.237 119.562 -0.325 RESID 73 (L): HA 4.114 4.114 3.946 0.168 RESID 73 (L): C 177.691 177.691 179.547 -1.856 RESID 73 (L): CA 56.724 56.724 57.876 -1.151 RESID 73 (L): CB 42.589 42.589 41.264 1.325 RESID 73 (L): H 8.251 8.251 8.249 0.002 RESID 74 (A): N 120.421 120.421 118.501 1.920 RESID 74 (A): HA 4.288 4.288 4.221 0.067 RESID 74 (A): C 178.222 178.222 177.996 0.226 RESID 74 (A): CA 52.861 52.861 52.855 0.007 RESID 74 (A): CB 19.198 19.198 18.818 0.380 RESID 74 (A): H 7.765 7.765 7.849 -0.084 RESID 75 (G): N 106.485 106.485 105.893 0.592 RESID 75 (G): C 174.299 174.299 174.836 -0.537 RESID 75 (G): CA 45.787 45.787 45.328 0.459 RESID 75 (G): H 7.895 7.895 7.518 0.377 RESID 76 (R): N 119.703 119.703 119.857 -0.154 RESID 76 (R): HA 4.502 4.502 4.601 -0.099 RESID 76 (R): C 175.750 175.750 175.756 -0.006 RESID 76 (R): CA 55.407 55.407 55.043 0.364 RESID 76 (R): CB 31.303 31.303 30.993 0.310 RESID 76 (R): H 8.110 8.110 8.283 -0.173 RESID 77 (T): N 116.771 116.771 112.740 4.031 RESID 77 (T): HA 4.582 4.582 4.511 0.071 RESID 77 (T): CA 59.920 59.920 59.742 0.178 RESID 77 (T): CB 69.810 69.810 68.691 1.119 RESID 77 (T): H 8.181 8.181 8.201 -0.020 RESID 78 (P): HA 4.368 4.368 4.223 0.145 RESID 78 (P): C 176.366 176.366 176.150 0.216 RESID 78 (P): CA 63.154 63.154 63.037 0.117 RESID 78 (P): CB 32.108 32.108 32.077 0.031 RESID 79 (A): N 124.715 124.715 125.254 -0.539 RESID 79 (A): HA 4.246 4.246 4.580 -0.334 RESID 79 (A): C 177.314 177.314 175.675 1.639 RESID 79 (A): CA 52.398 52.398 51.628 0.770 RESID 79 (A): CB 19.306 19.306 20.704 -1.398 RESID 79 (A): H 8.417 8.417 8.027 0.390 RESID 80 (A): N 123.467 123.467 121.930 1.537 RESID 80 (A): HA 4.290 4.290 4.730 -0.440 RESID 80 (A): C 177.000 177.000 176.193 0.807 RESID 80 (A): CA 52.010 52.010 51.551 0.459 RESID 80 (A): CB 19.447 19.447 20.518 -1.071 RESID 80 (A): H 8.232 8.232 7.949 0.283 RESID 81 (A): N 125.029 125.029 124.590 0.439 RESID 81 (A): HA 4.562 4.562 4.569 -0.007 RESID 81 (A): CA 50.431 50.431 50.780 -0.349 RESID 81 (A): CB 19.480 19.480 18.849 0.631 RESID 81 (A): H 8.250 8.250 8.424 -0.174 RESID 82 (P): HA 4.412 4.412 4.485 -0.073 RESID 82 (P): C 176.531 176.531 176.328 0.203 RESID 82 (P): CA 62.998 62.998 62.650 0.348 RESID 82 (P): CB 32.083 32.083 30.441 1.642 RESID 83 (R): N 122.956 122.956 123.113 -0.157 RESID 83 (R): HA 4.611 4.611 4.436 0.175 RESID 83 (R): CA 53.778 53.778 55.092 -1.314 RESID 83 (R): CB 30.242 30.242 29.688 0.554 RESID 83 (R): H 8.384 8.384 7.901 0.483 N HA C CA CB H RESID 3 (G): 2.192 ----- 1.401 0.605 ----- -0.256 RESID 4 (S): 0.373 -0.339 0.265 0.254 -0.128 -0.250 RESID 5 (Y): -0.995 0.527 1.091 -1.304 0.751 -0.258 RESID 6 (T): 1.837 0.232 -0.023 0.004 0.898 0.509 RESID 7 (G): -1.152 ----- -0.598 0.269 ----- -0.093 RESID 8 (A): 1.297 0.364 -0.522 0.414 1.830 -0.290 RESID 9 (G): 1.618 ----- -1.281 -0.212 ----- -0.074 RESID 10 (E): 1.770 -0.029 ----- 0.678 -1.327 0.472 RESID 11 (P): ----- 0.008 0.635 0.744 -0.321 ----- RESID 12 (S): 0.136 0.022 -1.055 -0.700 0.757 0.323 RESID 13 (Q): -5.112 0.111 0.681 -0.803 0.252 -0.387 RESID 14 (A): 1.233 0.013 0.107 -0.367 0.991 -0.152 RESID 15 (D): 0.203 0.011 -0.135 -1.094 -0.400 0.475 RESID 16 (L): 2.282 0.154 -0.139 -0.399 0.121 0.295 RESID 17 (D): 0.396 0.005 0.324 0.549 0.709 0.170 RESID 18 (A): -0.489 -0.039 1.201 0.046 -0.317 0.164 RESID 19 (L): 2.018 -0.091 -0.185 1.107 0.240 0.333 RESID 20 (L): 0.570 -0.185 0.639 0.095 -1.421 -0.158 RESID 21 (S): 1.397 0.070 -0.920 1.302 -0.250 0.303 RESID 22 (A): -0.276 -0.118 1.762 0.791 -0.343 0.477 RESID 23 (V): 0.484 0.057 1.949 1.130 0.291 0.720 RESID 24 (R): 2.806 -0.085 -0.160 1.301 -0.130 0.191 RESID 25 (D): -1.338 ----- -0.121 1.128 -0.575 0.405 RESID 26 (N): -1.102 0.144 -0.464 0.233 0.758 -0.147 RESID 27 (R): -0.113 -0.099 0.859 1.323 0.011 0.562 RESID 28 (L): -1.238 -0.143 0.180 0.378 1.640 -0.508 RESID 29 (S): -1.162 -0.206 -0.937 -0.359 -0.059 0.056 RESID 30 (I): -2.475 -0.148 -0.694 0.833 -0.120 0.121 RESID 31 (E): -1.596 -0.246 0.526 1.198 -0.002 -0.017 RESID 32 (Q): -0.886 -0.063 0.936 -0.214 0.853 -0.391 RESID 33 (A): 1.011 -0.215 -0.956 0.589 0.798 0.198 RESID 34 (V): -2.470 -0.300 1.024 0.853 -0.209 0.776 RESID 35 (T): -0.276 -0.094 -0.116 0.297 -0.108 -0.255 RESID 36 (L): 1.182 -0.076 -0.501 0.243 0.393 -0.720 RESID 37 (L): -1.960 0.048 -0.145 -1.504 0.021 -0.155 RESID 38 (T): 4.495 0.396 ----- -1.059 2.021 -0.198 RESID 39 (P): ----- 0.025 -0.328 0.901 -0.292 ----- RESID 40 (R): 0.158 0.159 0.621 -0.741 -0.088 -0.266 RESID 41 (R): -0.528 -0.090 0.543 0.872 -0.550 -0.089 RESID 42 (G): -3.530 ----- ----- 0.337 ----- -0.121 RESID 44 (G): ----- ----- -0.507 ----- ----- ----- RESID 45 (S): -0.442 -0.013 0.917 0.705 0.427 0.472 RESID 46 (G): 1.461 ----- 0.708 0.711 ----- 1.035 RESID 47 (G): -0.863 ----- 0.060 ----- ----- 0.132 RESID 48 (G): 1.278 ----- -0.347 ----- ----- 0.171 RESID 49 (S): -0.253 0.048 -1.002 -0.448 0.694 -0.011 RESID 50 (M): 1.884 0.278 0.354 0.498 2.412 -0.450 RESID 51 (D): 1.567 0.069 -0.814 -0.789 -1.628 0.331 RESID 52 (A): -4.522 -0.064 -0.585 0.145 -0.306 -0.399 RESID 53 (K): -1.942 -0.380 0.806 0.886 0.008 -0.329 RESID 54 (E): 3.817 -0.069 -0.522 0.463 -0.215 0.327 RESID 55 (I): -1.834 -0.300 -0.314 -0.025 0.782 -0.013 RESID 56 (L): -3.082 -0.170 -0.777 0.009 2.514 -0.129 RESID 57 (T): 0.781 -0.093 -1.036 0.296 0.280 0.369 RESID 58 (R): -0.613 0.208 1.155 -0.440 0.382 -0.149 RESID 59 (F): -1.584 0.250 0.959 -0.009 -0.020 0.129 RESID 60 (K): 4.807 -0.193 -1.009 0.661 0.025 0.411 RESID 61 (D): -2.486 0.143 0.249 -0.408 -0.036 0.116 RESID 62 (G): 1.562 ----- -0.533 0.364 ----- 0.305 RESID 63 (G): 2.269 ----- -0.291 0.739 ----- 0.524 RESID 64 (L): -1.612 -0.040 0.015 0.234 1.303 -0.441 RESID 65 (D): -3.128 -0.267 -1.694 -1.094 -0.767 -0.390 RESID 66 (R): -1.757 -0.104 -0.635 0.634 0.631 -0.073 RESID 67 (A): 0.043 -0.099 1.296 0.282 -0.266 -0.136 RESID 68 (A): 1.448 0.018 0.627 0.539 1.041 0.523 RESID 69 (A): -1.634 -0.019 -0.886 0.451 0.200 0.008 RESID 70 (Q): -2.102 -0.205 -0.611 1.089 -0.387 0.376 RESID 71 (A): -3.053 0.094 0.938 -0.126 -0.639 -0.186 RESID 72 (L): -1.274 -0.035 1.156 0.248 1.333 -0.257 RESID 73 (L): -0.325 0.168 -1.856 -1.151 1.325 0.002 RESID 74 (A): 1.920 0.067 0.226 0.007 0.380 -0.084 RESID 75 (G): 0.592 ----- -0.537 0.459 ----- 0.377 RESID 76 (R): -0.154 -0.099 -0.006 0.364 0.310 -0.173 RESID 77 (T): 4.031 0.071 ----- 0.178 1.119 -0.020 RESID 78 (P): ----- 0.145 0.216 0.117 0.031 ----- RESID 79 (A): -0.539 -0.334 1.639 0.770 -1.398 0.390 RESID 80 (A): 1.537 -0.440 0.807 0.459 -1.071 0.283 RESID 81 (A): 0.439 -0.007 ----- -0.349 0.631 -0.174 RESID 82 (P): ----- -0.073 0.203 0.348 1.642 ----- RESID 83 (R): -0.157 0.175 ----- -1.314 0.554 0.483 DATA CS_STAT_INFO N RMS: 1.961 ppm Count: 75 Average Difference: 0.042 +/- 1.974 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 85 Average Difference: 0.003 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 75 Average Difference: -0.065 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.702 ppm Count: 78 Average Difference: -0.205 +/- 0.676 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 70 Average Difference: -0.252 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 75 Average Difference: -0.068 +/- 0.343 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.508 -0.036 RESID 2 (P): C 177.459 177.459 177.016 0.443 RESID 2 (P): CA 63.574 63.574 62.721 0.853 RESID 2 (P): CB 32.146 32.146 32.462 -0.317 RESID 3 (G): N 109.882 109.882 108.883 0.999 RESID 3 (G): C 174.103 174.103 173.736 0.367 RESID 3 (G): CA 45.272 45.272 44.836 0.436 RESID 3 (G): H 8.645 8.645 8.395 0.250 RESID 4 (S): N 115.534 115.534 115.942 -0.408 RESID 4 (S): HA 4.438 4.438 4.549 -0.111 RESID 4 (S): C 174.137 174.137 173.397 0.740 RESID 4 (S): CA 58.319 58.319 57.599 0.720 RESID 4 (S): CB 63.864 63.864 64.635 -0.771 RESID 4 (S): H 8.127 8.127 8.324 -0.197 RESID 5 (Y): N 122.533 122.533 123.104 -0.571 RESID 5 (Y): HA 4.670 4.670 4.736 -0.066 RESID 5 (Y): C 176.109 176.109 175.120 0.989 RESID 5 (Y): CA 58.115 58.115 58.628 -0.513 RESID 5 (Y): CB 38.855 38.855 39.160 -0.305 RESID 5 (Y): H 8.349 8.349 8.483 -0.134 RESID 6 (T): N 116.290 116.290 119.202 -2.912 RESID 6 (T): HA 4.305 4.305 4.252 0.053 RESID 6 (T): C 174.899 174.899 173.025 1.874 RESID 6 (T): CA 61.743 61.743 60.854 0.889 RESID 6 (T): CB 69.859 69.859 69.593 0.266 RESID 6 (T): H 8.177 8.177 7.085 1.092 RESID 7 (G): N 110.576 110.576 110.207 0.369 RESID 7 (G): C 173.596 173.596 173.287 0.309 RESID 7 (G): CA 45.347 45.347 44.943 0.404 RESID 7 (G): H 7.646 7.646 8.533 -0.887 RESID 8 (A): N 123.499 123.499 123.108 0.391 RESID 8 (A): HA 4.355 4.355 4.477 -0.122 RESID 8 (A): C 178.119 178.119 177.937 0.182 RESID 8 (A): CA 52.547 52.547 51.810 0.737 RESID 8 (A): CB 19.387 19.387 19.320 0.067 RESID 8 (A): H 8.171 8.171 8.724 -0.553 RESID 9 (G): N 108.467 108.467 107.971 0.496 RESID 9 (G): C 173.664 173.664 173.509 0.155 RESID 9 (G): CA 45.129 45.129 44.466 0.663 RESID 9 (G): H 8.398 8.398 7.856 0.542 RESID 10 (E): N 121.535 121.535 120.571 0.964 RESID 10 (E): HA 4.598 4.598 4.730 -0.132 RESID 10 (E): CA 54.252 54.252 54.042 0.210 RESID 10 (E): CB 29.959 29.959 30.300 -0.341 RESID 10 (E): H 8.230 8.230 8.260 -0.030 RESID 11 (P): HA 4.454 4.454 4.505 -0.051 RESID 11 (P): C 176.799 176.799 176.296 0.503 RESID 11 (P): CA 63.302 63.302 62.513 0.789 RESID 11 (P): CB 32.024 32.024 30.737 1.287 RESID 12 (S): N 117.122 117.122 117.715 -0.593 RESID 12 (S): HA 4.469 4.469 4.320 0.149 RESID 12 (S): C 174.904 174.904 176.232 -1.328 RESID 12 (S): CA 57.876 57.876 57.398 0.478 RESID 12 (S): CB 64.624 64.624 64.577 0.047 RESID 12 (S): H 8.721 8.721 8.003 0.718 RESID 13 (Q): N 121.678 121.678 126.350 -4.672 RESID 13 (Q): HA 4.120 4.120 4.027 0.093 RESID 13 (Q): C 178.113 178.113 176.902 1.211 RESID 13 (Q): CA 57.857 57.857 58.769 -0.912 RESID 13 (Q): CB 28.742 28.742 28.234 0.508 RESID 13 (Q): H 8.660 8.660 9.039 -0.379 RESID 14 (A): N 122.557 122.557 122.334 0.223 RESID 14 (A): HA 4.208 4.208 4.092 0.116 RESID 14 (A): C 179.168 179.168 178.987 0.181 RESID 14 (A): CA 54.063 54.063 54.776 -0.713 RESID 14 (A): CB 18.974 18.974 18.227 0.747 RESID 14 (A): H 8.251 8.251 7.828 0.423 RESID 15 (D): N 120.191 120.191 119.579 0.612 RESID 15 (D): HA 4.495 4.495 4.486 0.009 RESID 15 (D): C 178.121 178.121 178.310 -0.189 RESID 15 (D): CA 55.503 55.503 56.577 -1.074 RESID 15 (D): CB 40.585 40.585 40.952 -0.367 RESID 15 (D): H 8.049 8.049 7.533 0.516 RESID 16 (L): N 122.661 122.661 120.069 2.592 RESID 16 (L): HA 4.003 4.003 3.924 0.079 RESID 16 (L): C 178.320 178.320 178.445 -0.125 RESID 16 (L): CA 57.735 57.735 57.891 -0.156 RESID 16 (L): CB 41.917 41.917 41.892 0.025 RESID 16 (L): H 8.258 8.258 8.141 0.117 RESID 17 (D): N 119.364 119.364 119.499 -0.135 RESID 17 (D): HA 4.243 4.243 4.256 -0.013 RESID 17 (D): C 178.534 178.534 178.030 0.504 RESID 17 (D): CA 58.094 58.094 57.599 0.495 RESID 17 (D): CB 41.455 41.455 40.667 0.788 RESID 17 (D): H 8.299 8.299 8.191 0.108 RESID 18 (A): N 121.057 121.057 121.638 -0.581 RESID 18 (A): HA 4.125 4.125 4.128 -0.003 RESID 18 (A): C 180.942 180.942 179.836 1.106 RESID 18 (A): CA 54.947 54.947 54.969 -0.022 RESID 18 (A): CB 18.217 18.217 18.466 -0.249 RESID 18 (A): H 7.851 7.851 7.516 0.335 RESID 19 (L): N 122.159 122.159 119.861 2.298 RESID 19 (L): HA 3.975 3.975 4.085 -0.110 RESID 19 (L): C 178.447 178.447 178.613 -0.166 RESID 19 (L): CA 58.814 58.814 57.764 1.050 RESID 19 (L): CB 42.373 42.373 42.254 0.119 RESID 19 (L): H 7.941 7.941 7.432 0.509 RESID 20 (L): N 119.065 119.065 118.902 0.163 RESID 20 (L): HA 3.710 3.710 3.922 -0.212 RESID 20 (L): C 179.763 179.763 179.196 0.567 RESID 20 (L): CA 58.397 58.397 58.513 -0.116 RESID 20 (L): CB 39.866 39.866 41.407 -1.541 RESID 20 (L): H 8.454 8.454 8.573 -0.119 RESID 21 (S): N 115.603 115.603 113.931 1.672 RESID 21 (S): HA 4.199 4.199 4.165 0.034 RESID 21 (S): C 175.002 175.002 176.234 -1.232 RESID 21 (S): CA 62.502 62.502 61.438 1.064 RESID 21 (S): CB 62.806 62.806 62.994 -0.188 RESID 21 (S): H 8.248 8.248 8.504 -0.256 RESID 22 (A): N 123.437 123.437 123.476 -0.039 RESID 22 (A): HA 4.066 4.066 4.162 -0.096 RESID 22 (A): C 180.273 180.273 178.774 1.499 RESID 22 (A): CA 55.487 55.487 54.864 0.623 RESID 22 (A): CB 18.231 18.231 18.358 -0.127 RESID 22 (A): H 7.982 7.982 7.530 0.452 RESID 23 (V): N 119.580 119.580 119.355 0.225 RESID 23 (V): HA 4.233 4.233 4.257 -0.024 RESID 23 (V): C 180.144 180.144 178.355 1.789 RESID 23 (V): CA 65.474 65.474 64.499 0.975 RESID 23 (V): CB 32.211 32.211 31.402 0.809 RESID 23 (V): H 8.382 8.382 7.741 0.641 RESID 24 (R): N 122.585 122.585 121.369 1.216 RESID 24 (R): HA 3.921 3.921 4.092 -0.171 RESID 24 (R): C 177.169 177.169 177.521 -0.352 RESID 24 (R): CA 59.514 59.514 57.806 1.708 RESID 24 (R): CB 29.895 29.895 30.015 -0.120 RESID 24 (R): H 8.589 8.589 8.499 0.090 RESID 25 (D): N 115.538 115.538 117.566 -2.028 RESID 25 (D): C 175.579 175.579 175.598 -0.019 RESID 25 (D): CA 54.353 54.353 53.593 0.760 RESID 25 (D): CB 40.715 40.715 40.095 0.620 RESID 25 (D): H 8.083 8.083 7.866 0.217 RESID 26 (N): N 113.668 113.668 116.551 -2.883 RESID 26 (N): HA 4.492 4.492 4.383 0.109 RESID 26 (N): C 174.953 174.953 175.519 -0.566 RESID 26 (N): CA 55.223 55.223 54.363 0.860 RESID 26 (N): CB 37.451 37.451 37.711 -0.260 RESID 26 (N): H 7.860 7.860 7.986 -0.126 RESID 27 (R): N 117.078 117.078 116.600 0.478 RESID 27 (R): HA 4.303 4.303 4.315 -0.012 RESID 27 (R): C 176.011 176.011 176.502 -0.491 RESID 27 (R): CA 57.582 57.582 56.176 1.406 RESID 27 (R): CB 31.374 31.374 30.855 0.519 RESID 27 (R): H 8.700 8.700 8.435 0.265 RESID 28 (L): N 119.538 119.538 120.539 -1.001 RESID 28 (L): HA 4.626 4.626 4.742 -0.116 RESID 28 (L): C 175.563 175.563 175.598 -0.035 RESID 28 (L): CA 53.403 53.403 52.860 0.543 RESID 28 (L): CB 46.720 46.720 45.279 1.441 RESID 28 (L): H 7.101 7.101 7.631 -0.530 RESID 29 (S): N 119.714 119.714 119.727 -0.013 RESID 29 (S): HA 4.512 4.512 4.761 -0.249 RESID 29 (S): C 174.769 174.769 175.817 -1.048 RESID 29 (S): CA 56.883 56.883 56.982 -0.099 RESID 29 (S): CB 65.067 65.067 64.757 0.310 RESID 29 (S): H 8.885 8.885 8.866 0.019 RESID 30 (I): N 121.990 121.990 123.854 -1.864 RESID 30 (I): HA 3.564 3.564 3.732 -0.168 RESID 30 (I): C 177.419 177.419 177.707 -0.288 RESID 30 (I): CA 65.706 65.706 65.027 0.679 RESID 30 (I): CB 37.132 37.132 37.125 0.007 RESID 30 (I): H 8.953 8.953 8.828 0.125 RESID 31 (E): N 117.222 117.222 118.649 -1.427 RESID 31 (E): HA 3.863 3.863 4.153 -0.290 RESID 31 (E): C 179.559 179.559 179.211 0.348 RESID 31 (E): CA 60.514 60.514 59.422 1.091 RESID 31 (E): CB 29.046 29.046 28.545 0.501 RESID 31 (E): H 8.669 8.669 8.743 -0.074 RESID 32 (Q): N 118.595 118.595 119.343 -0.748 RESID 32 (Q): HA 4.045 4.045 4.134 -0.089 RESID 32 (Q): C 179.113 179.113 178.140 0.973 RESID 32 (Q): CA 58.501 58.501 58.794 -0.293 RESID 32 (Q): CB 29.286 29.286 28.416 0.870 RESID 32 (Q): H 7.949 7.949 8.374 -0.425 RESID 33 (A): N 123.062 123.062 121.936 1.126 RESID 33 (A): HA 3.913 3.913 4.125 -0.212 RESID 33 (A): C 178.918 178.918 179.906 -0.988 RESID 33 (A): CA 55.538 55.538 54.959 0.579 RESID 33 (A): CB 19.146 19.146 18.378 0.768 RESID 33 (A): H 8.520 8.520 8.295 0.225 RESID 34 (V): N 115.551 115.551 118.240 -2.689 RESID 34 (V): HA 3.383 3.383 3.722 -0.339 RESID 34 (V): C 179.013 179.013 177.973 1.040 RESID 34 (V): CA 67.031 67.031 66.782 0.249 RESID 34 (V): CB 31.575 31.575 31.584 -0.009 RESID 34 (V): H 8.469 8.469 7.730 0.739 RESID 35 (T): N 114.806 114.806 115.661 -0.855 RESID 35 (T): HA 4.012 4.012 4.129 -0.117 RESID 35 (T): C 176.151 176.151 175.780 0.371 RESID 35 (T): CA 65.944 65.944 65.989 -0.045 RESID 35 (T): CB 68.902 68.902 68.879 0.023 RESID 35 (T): H 7.598 7.598 7.927 -0.329 RESID 36 (L): N 120.922 120.922 118.884 2.038 RESID 36 (L): HA 4.183 4.183 4.216 -0.033 RESID 36 (L): C 177.940 177.940 178.392 -0.452 RESID 36 (L): CA 56.610 56.610 56.530 0.080 RESID 36 (L): CB 42.277 42.277 41.919 0.359 RESID 36 (L): H 7.516 7.516 8.210 -0.694 RESID 37 (L): N 118.066 118.066 119.799 -1.733 RESID 37 (L): HA 4.337 4.337 4.303 0.034 RESID 37 (L): C 177.013 177.013 177.465 -0.452 RESID 37 (L): CA 54.877 54.877 56.686 -1.809 RESID 37 (L): CB 43.021 43.021 42.903 0.118 RESID 37 (L): H 7.444 7.444 7.573 -0.129 RESID 38 (T): N 116.689 116.689 116.438 0.251 RESID 38 (T): HA 4.469 4.469 4.670 -0.201 RESID 38 (T): CA 61.736 61.736 60.732 1.004 RESID 38 (T): CB 69.544 69.544 68.628 0.916 RESID 38 (T): H 7.925 7.925 7.833 0.092 RESID 39 (P): HA 4.473 4.473 4.741 -0.268 RESID 39 (P): C 177.055 177.055 177.606 -0.551 RESID 39 (P): CA 63.505 63.505 62.748 0.757 RESID 39 (P): CB 32.140 32.140 33.528 -1.388 RESID 40 (R): N 120.701 120.701 120.716 -0.015 RESID 40 (R): HA 4.307 4.307 4.298 0.009 RESID 40 (R): C 176.527 176.527 177.499 -0.972 RESID 40 (R): CA 56.307 56.307 56.961 -0.654 RESID 40 (R): CB 30.797 30.797 30.461 0.336 RESID 40 (R): H 8.384 8.384 8.707 -0.323 RESID 41 (R): N 121.467 121.467 120.876 0.591 RESID 41 (R): HA 4.381 4.381 4.424 -0.043 RESID 41 (R): C 176.791 176.791 176.714 0.077 RESID 41 (R): CA 56.227 56.227 56.204 0.023 RESID 41 (R): CB 30.869 30.869 30.613 0.256 RESID 41 (R): H 8.367 8.367 7.842 0.525 RESID 42 (G): N 110.418 110.418 111.269 -0.851 RESID 42 (G): CA 45.347 45.347 44.792 0.555 RESID 42 (G): H 8.538 8.538 8.756 -0.218 RESID 44 (G): C 174.487 174.487 174.966 -0.479 RESID 45 (S): N 115.788 115.788 115.698 0.090 RESID 45 (S): HA 4.515 4.515 4.369 0.146 RESID 45 (S): C 175.337 175.337 175.011 0.326 RESID 45 (S): CA 58.590 58.590 59.289 -0.699 RESID 45 (S): CB 63.920 63.920 63.887 0.033 RESID 45 (S): H 8.422 8.422 7.816 0.606 RESID 46 (G): N 111.003 111.003 109.782 1.221 RESID 46 (G): C 174.837 174.837 173.557 1.280 RESID 46 (G): CA 45.497 45.497 44.475 1.022 RESID 46 (G): H 8.600 8.600 8.163 0.437 RESID 47 (G): N 108.933 108.933 109.418 -0.485 RESID 47 (G): C 174.864 174.864 174.753 0.111 RESID 47 (G): H 8.398 8.398 8.642 -0.244 RESID 48 (G): N 108.905 108.905 106.838 2.067 RESID 48 (G): C 174.496 174.496 173.945 0.551 RESID 48 (G): H 8.418 8.418 8.229 0.189 RESID 49 (S): N 115.575 115.575 116.025 -0.450 RESID 49 (S): HA 4.439 4.439 4.318 0.121 RESID 49 (S): C 174.539 174.539 174.180 0.359 RESID 49 (S): CA 58.826 58.826 58.707 0.119 RESID 49 (S): CB 64.100 64.100 63.576 0.524 RESID 49 (S): H 8.292 8.292 8.268 0.024 RESID 50 (M): N 121.907 121.907 120.384 1.523 RESID 50 (M): HA 4.445 4.445 4.118 0.327 RESID 50 (M): C 175.456 175.456 175.124 0.332 RESID 50 (M): CA 55.951 55.951 55.576 0.375 RESID 50 (M): CB 33.967 33.967 30.686 3.281 RESID 50 (M): H 8.310 8.310 8.691 -0.381 RESID 51 (D): N 122.904 122.904 120.192 2.712 RESID 51 (D): HA 4.641 4.641 4.666 -0.025 RESID 51 (D): C 176.239 176.239 177.333 -1.094 RESID 51 (D): CA 53.511 53.511 53.718 -0.206 RESID 51 (D): CB 41.513 41.513 43.629 -2.116 RESID 51 (D): H 8.506 8.506 8.068 0.438 RESID 52 (A): N 123.354 123.354 127.646 -4.292 RESID 52 (A): HA 3.846 3.846 3.939 -0.093 RESID 52 (A): C 178.517 178.517 179.290 -0.773 RESID 52 (A): CA 55.598 55.598 55.138 0.460 RESID 52 (A): CB 18.617 18.617 18.699 -0.082 RESID 52 (A): H 8.506 8.506 8.673 -0.167 RESID 53 (K): N 117.034 117.034 118.000 -0.966 RESID 53 (K): HA 3.598 3.598 4.016 -0.418 RESID 53 (K): C 179.171 179.171 178.797 0.374 RESID 53 (K): CA 60.402 60.402 59.541 0.861 RESID 53 (K): CB 32.058 32.058 32.158 -0.101 RESID 53 (K): H 8.407 8.407 8.329 0.078 RESID 54 (E): N 123.212 123.212 119.799 3.413 RESID 54 (E): HA 4.073 4.073 4.133 -0.060 RESID 54 (E): C 178.526 178.526 179.047 -0.521 RESID 54 (E): CA 59.744 59.744 59.033 0.710 RESID 54 (E): CB 29.338 29.338 29.096 0.242 RESID 54 (E): H 8.005 8.005 8.143 -0.138 RESID 55 (I): N 119.567 119.567 120.924 -1.357 RESID 55 (I): HA 3.429 3.429 3.718 -0.289 RESID 55 (I): C 177.999 177.999 178.233 -0.234 RESID 55 (I): CA 65.612 65.612 65.702 -0.090 RESID 55 (I): CB 38.711 38.711 37.867 0.844 RESID 55 (I): H 8.088 8.088 8.322 -0.234 RESID 56 (L): N 116.646 116.646 120.181 -3.535 RESID 56 (L): HA 4.004 4.004 4.207 -0.203 RESID 56 (L): C 178.636 178.636 179.539 -0.903 RESID 56 (L): CA 58.064 58.064 58.119 -0.055 RESID 56 (L): CB 42.944 42.944 40.380 2.564 RESID 56 (L): H 8.477 8.477 8.532 -0.055 RESID 57 (T): N 117.148 117.148 116.151 0.997 RESID 57 (T): HA 3.833 3.833 3.988 -0.155 RESID 57 (T): C 175.836 175.836 176.952 -1.116 RESID 57 (T): CA 67.615 67.615 67.232 0.383 RESID 57 (T): CB 68.860 68.860 68.506 0.354 RESID 57 (T): H 8.260 8.260 8.519 -0.259 RESID 58 (R): N 120.818 120.818 121.455 -0.637 RESID 58 (R): HA 4.248 4.248 4.064 0.184 RESID 58 (R): C 179.476 179.476 178.339 1.137 RESID 58 (R): CA 59.275 59.275 59.530 -0.255 RESID 58 (R): CB 30.548 30.548 30.160 0.388 RESID 58 (R): H 8.202 8.202 8.118 0.084 RESID 59 (F): N 119.668 119.668 121.879 -2.211 RESID 59 (F): HA 4.748 4.748 4.545 0.203 RESID 59 (F): C 178.260 178.260 177.403 0.857 RESID 59 (F): CA 60.277 60.277 60.233 0.044 RESID 59 (F): CB 39.220 39.220 39.188 0.032 RESID 59 (F): H 8.615 8.615 8.635 -0.020 RESID 60 (K): N 123.687 123.687 118.666 5.021 RESID 60 (K): HA 3.487 3.487 3.678 -0.191 RESID 60 (K): C 177.801 177.801 178.170 -0.369 RESID 60 (K): CA 59.825 59.825 58.933 0.892 RESID 60 (K): CB 32.416 32.416 32.236 0.180 RESID 60 (K): H 8.800 8.800 8.316 0.484 RESID 61 (D): N 116.083 116.083 116.536 -0.453 RESID 61 (D): HA 4.593 4.593 4.525 0.068 RESID 61 (D): C 177.052 177.052 176.629 0.423 RESID 61 (D): CA 54.919 54.919 54.236 0.683 RESID 61 (D): CB 41.006 41.006 41.214 -0.207 RESID 61 (D): H 8.107 8.107 7.825 0.282 RESID 62 (G): N 107.294 107.294 106.072 1.222 RESID 62 (G): C 175.018 175.018 175.720 -0.702 RESID 62 (G): CA 45.385 45.385 45.098 0.287 RESID 62 (G): H 7.625 7.625 7.447 0.178 RESID 63 (G): N 109.718 109.718 108.680 1.038 RESID 63 (G): C 173.393 173.393 174.100 -0.707 RESID 63 (G): CA 45.737 45.737 44.940 0.797 RESID 63 (G): H 8.687 8.687 8.208 0.479 RESID 64 (L): N 119.332 119.332 120.001 -0.669 RESID 64 (L): HA 4.718 4.718 4.794 -0.076 RESID 64 (L): C 175.357 175.357 175.151 0.206 RESID 64 (L): CA 53.937 53.937 54.081 -0.144 RESID 64 (L): CB 47.077 47.077 46.055 1.022 RESID 64 (L): H 7.034 7.034 7.300 -0.266 RESID 65 (D): N 121.569 121.569 124.030 -2.461 RESID 65 (D): HA 4.793 4.793 4.996 -0.203 RESID 65 (D): C 175.652 175.652 177.173 -1.521 RESID 65 (D): CA 52.877 52.877 53.533 -0.656 RESID 65 (D): CB 41.818 41.818 42.836 -1.018 RESID 65 (D): H 8.287 8.287 8.745 -0.458 RESID 66 (R): N 120.199 120.199 122.704 -2.505 RESID 66 (R): HA 3.755 3.755 3.813 -0.058 RESID 66 (R): C 177.271 177.271 177.943 -0.672 RESID 66 (R): CA 60.564 60.564 59.790 0.774 RESID 66 (R): CB 30.849 30.849 30.287 0.562 RESID 66 (R): H 8.860 8.860 8.898 -0.038 RESID 67 (A): N 120.212 120.212 118.873 1.339 RESID 67 (A): HA 4.084 4.084 4.239 -0.155 RESID 67 (A): C 181.015 181.015 179.093 1.922 RESID 67 (A): CA 55.176 55.176 54.522 0.654 RESID 67 (A): CB 17.841 17.841 18.284 -0.443 RESID 67 (A): H 8.339 8.339 8.517 -0.178 RESID 68 (A): N 122.433 122.433 121.072 1.361 RESID 68 (A): HA 4.155 4.155 4.237 -0.082 RESID 68 (A): C 180.071 180.071 179.245 0.826 RESID 68 (A): CA 54.950 54.950 54.248 0.702 RESID 68 (A): CB 19.247 19.247 18.638 0.609 RESID 68 (A): H 8.184 8.184 7.325 0.859 RESID 69 (A): N 119.845 119.845 121.776 -1.931 RESID 69 (A): HA 3.832 3.832 3.851 -0.019 RESID 69 (A): C 178.826 178.826 179.650 -0.824 RESID 69 (A): CA 55.530 55.530 55.157 0.373 RESID 69 (A): CB 17.977 17.977 17.842 0.135 RESID 69 (A): H 8.511 8.511 8.442 0.069 RESID 70 (Q): N 116.137 116.137 117.621 -1.484 RESID 70 (Q): HA 3.600 3.600 3.827 -0.227 RESID 70 (Q): C 177.832 177.832 178.321 -0.489 RESID 70 (Q): CA 60.050 60.050 58.939 1.111 RESID 70 (Q): CB 28.175 28.175 28.473 -0.298 RESID 70 (Q): H 8.528 8.528 8.294 0.234 RESID 71 (A): N 120.118 120.118 123.020 -2.902 RESID 71 (A): HA 4.063 4.063 4.010 0.053 RESID 71 (A): C 180.495 180.495 179.485 1.010 RESID 71 (A): CA 55.178 55.178 55.107 0.071 RESID 71 (A): CB 17.896 17.896 18.470 -0.574 RESID 71 (A): H 7.625 7.625 7.468 0.157 RESID 72 (L): N 117.959 117.959 118.775 -0.816 RESID 72 (L): HA 4.173 4.173 4.091 0.082 RESID 72 (L): C 180.674 180.674 179.656 1.018 RESID 72 (L): CA 57.554 57.554 57.196 0.358 RESID 72 (L): CB 42.767 42.767 42.007 0.760 RESID 72 (L): H 8.068 8.068 8.001 0.067 RESID 73 (L): N 119.237 119.237 118.693 0.544 RESID 73 (L): HA 4.114 4.114 4.037 0.077 RESID 73 (L): C 177.691 177.691 178.830 -1.139 RESID 73 (L): CA 56.724 56.724 57.219 -0.495 RESID 73 (L): CB 42.589 42.589 41.913 0.676 RESID 73 (L): H 8.251 8.251 8.155 0.096 RESID 74 (A): N 120.421 120.421 119.192 1.229 RESID 74 (A): HA 4.288 4.288 4.385 -0.097 RESID 74 (A): C 178.222 178.222 177.702 0.520 RESID 74 (A): CA 52.861 52.861 51.927 0.934 RESID 74 (A): CB 19.198 19.198 19.102 0.096 RESID 74 (A): H 7.765 7.765 7.788 -0.023 RESID 75 (G): N 106.485 106.485 106.774 -0.289 RESID 75 (G): C 174.299 174.299 174.283 0.016 RESID 75 (G): CA 45.787 45.787 44.960 0.827 RESID 75 (G): H 7.895 7.895 7.647 0.247 RESID 76 (R): N 119.703 119.703 117.948 1.755 RESID 76 (R): HA 4.502 4.502 4.842 -0.340 RESID 76 (R): C 175.750 175.750 174.717 1.033 RESID 76 (R): CA 55.407 55.407 53.662 1.745 RESID 76 (R): CB 31.303 31.303 31.793 -0.490 RESID 76 (R): H 8.110 8.110 8.242 -0.132 RESID 77 (T): N 116.771 116.771 112.449 4.322 RESID 77 (T): HA 4.582 4.582 4.462 0.120 RESID 77 (T): CA 59.920 59.920 59.754 0.166 RESID 77 (T): CB 69.810 69.810 67.951 1.859 RESID 77 (T): H 8.181 8.181 8.277 -0.096 RESID 78 (P): HA 4.368 4.368 4.030 0.338 RESID 78 (P): C 176.366 176.366 177.453 -1.087 RESID 78 (P): CA 63.154 63.154 64.272 -1.118 RESID 78 (P): CB 32.108 32.108 31.448 0.660 RESID 79 (A): N 124.715 124.715 123.177 1.538 RESID 79 (A): HA 4.246 4.246 3.815 0.431 RESID 79 (A): C 177.314 177.314 176.450 0.864 RESID 79 (A): CA 52.398 52.398 53.160 -0.762 RESID 79 (A): CB 19.306 19.306 17.686 1.620 RESID 79 (A): H 8.417 8.417 8.549 -0.132 RESID 80 (A): N 123.467 123.467 119.530 3.937 RESID 80 (A): HA 4.290 4.290 4.665 -0.375 RESID 80 (A): C 177.000 177.000 175.006 1.994 RESID 80 (A): CA 52.010 52.010 51.299 0.711 RESID 80 (A): CB 19.447 19.447 21.584 -2.137 RESID 80 (A): H 8.232 8.232 7.732 0.500 RESID 81 (A): N 125.029 125.029 122.107 2.922 RESID 81 (A): HA 4.562 4.562 4.834 -0.272 RESID 81 (A): CA 50.431 50.431 50.156 0.275 RESID 81 (A): CB 19.480 19.480 20.444 -0.964 RESID 81 (A): H 8.250 8.250 8.234 0.016 RESID 82 (P): HA 4.412 4.412 4.555 -0.143 RESID 82 (P): C 176.531 176.531 176.121 0.410 RESID 82 (P): CA 62.998 62.998 63.259 -0.261 RESID 82 (P): CB 32.083 32.083 31.957 0.126 RESID 83 (R): N 122.956 122.956 120.660 2.296 RESID 83 (R): HA 4.611 4.611 4.726 -0.115 RESID 83 (R): CA 53.778 53.778 54.118 -0.340 RESID 83 (R): CB 30.242 30.242 31.964 -1.722 RESID 83 (R): H 8.384 8.384 8.097 0.287 N HA C CA CB H RESID 3 (G): 0.999 ----- 0.367 0.436 ----- 0.250 RESID 4 (S): -0.408 -0.111 0.740 0.720 -0.771 -0.197 RESID 5 (Y): -0.571 -0.066 0.989 -0.513 -0.305 -0.134 RESID 6 (T): -2.912 0.053 1.874 0.889 0.266 1.092 RESID 7 (G): 0.369 ----- 0.309 0.404 ----- -0.887 RESID 8 (A): 0.391 -0.122 0.182 0.737 0.067 -0.553 RESID 9 (G): 0.496 ----- 0.155 0.663 ----- 0.542 RESID 10 (E): 0.964 -0.132 ----- 0.210 -0.341 -0.030 RESID 11 (P): ----- -0.051 0.503 0.789 1.287 ----- RESID 12 (S): -0.593 0.149 -1.328 0.478 0.047 0.718 RESID 13 (Q): -4.672 0.093 1.211 -0.912 0.508 -0.379 RESID 14 (A): 0.223 0.116 0.181 -0.713 0.747 0.423 RESID 15 (D): 0.612 0.009 -0.189 -1.074 -0.367 0.516 RESID 16 (L): 2.592 0.079 -0.125 -0.156 0.025 0.117 RESID 17 (D): -0.135 -0.013 0.504 0.495 0.788 0.108 RESID 18 (A): -0.581 -0.003 1.106 -0.022 -0.249 0.335 RESID 19 (L): 2.298 -0.110 -0.166 1.050 0.119 0.509 RESID 20 (L): 0.163 -0.212 0.567 -0.116 -1.541 -0.119 RESID 21 (S): 1.672 0.034 -1.232 1.064 -0.188 -0.256 RESID 22 (A): -0.039 -0.096 1.499 0.623 -0.127 0.452 RESID 23 (V): 0.225 -0.024 1.789 0.975 0.809 0.641 RESID 24 (R): 1.216 -0.171 -0.352 1.708 -0.120 0.090 RESID 25 (D): -2.028 ----- -0.019 0.760 0.620 0.217 RESID 26 (N): -2.883 0.109 -0.566 0.860 -0.260 -0.126 RESID 27 (R): 0.478 -0.012 -0.491 1.406 0.519 0.265 RESID 28 (L): -1.001 -0.116 -0.035 0.543 1.441 -0.530 RESID 29 (S): -0.013 -0.249 -1.048 -0.099 0.310 0.019 RESID 30 (I): -1.864 -0.168 -0.288 0.679 0.007 0.125 RESID 31 (E): -1.427 -0.290 0.348 1.091 0.501 -0.074 RESID 32 (Q): -0.748 -0.089 0.973 -0.293 0.870 -0.425 RESID 33 (A): 1.126 -0.212 -0.988 0.579 0.768 0.225 RESID 34 (V): -2.689 -0.339 1.040 0.249 -0.009 0.739 RESID 35 (T): -0.855 -0.117 0.371 -0.045 0.023 -0.329 RESID 36 (L): 2.038 -0.033 -0.452 0.080 0.359 -0.694 RESID 37 (L): -1.733 0.034 -0.452 -1.809 0.118 -0.129 RESID 38 (T): 0.251 -0.201 ----- 1.004 0.916 0.092 RESID 39 (P): ----- -0.268 -0.551 0.757 -1.388 ----- RESID 40 (R): -0.015 0.009 -0.972 -0.654 0.336 -0.323 RESID 41 (R): 0.591 -0.043 0.077 0.023 0.256 0.525 RESID 42 (G): -0.851 ----- ----- 0.555 ----- -0.218 RESID 44 (G): ----- ----- -0.479 ----- ----- ----- RESID 45 (S): 0.090 0.146 0.326 -0.699 0.033 0.606 RESID 46 (G): 1.221 ----- 1.280 1.022 ----- 0.437 RESID 47 (G): -0.485 ----- 0.111 ----- ----- -0.244 RESID 48 (G): 2.067 ----- 0.551 ----- ----- 0.189 RESID 49 (S): -0.450 0.121 0.359 0.119 0.524 0.024 RESID 50 (M): 1.523 0.327 0.332 0.375 3.281 -0.381 RESID 51 (D): 2.712 -0.025 -1.094 -0.206 -2.116 0.438 RESID 52 (A): -4.292 -0.093 -0.773 0.460 -0.082 -0.167 RESID 53 (K): -0.966 -0.418 0.374 0.861 -0.101 0.078 RESID 54 (E): 3.413 -0.060 -0.521 0.710 0.242 -0.138 RESID 55 (I): -1.357 -0.289 -0.234 -0.090 0.844 -0.234 RESID 56 (L): -3.535 -0.203 -0.903 -0.055 2.564 -0.055 RESID 57 (T): 0.997 -0.155 -1.116 0.383 0.354 -0.259 RESID 58 (R): -0.637 0.184 1.137 -0.255 0.388 0.084 RESID 59 (F): -2.211 0.203 0.857 0.044 0.032 -0.020 RESID 60 (K): 5.021 -0.191 -0.369 0.892 0.180 0.484 RESID 61 (D): -0.453 0.068 0.423 0.683 -0.207 0.282 RESID 62 (G): 1.222 ----- -0.702 0.287 ----- 0.178 RESID 63 (G): 1.038 ----- -0.707 0.797 ----- 0.479 RESID 64 (L): -0.669 -0.076 0.206 -0.144 1.022 -0.266 RESID 65 (D): -2.461 -0.203 -1.521 -0.656 -1.018 -0.458 RESID 66 (R): -2.505 -0.058 -0.672 0.774 0.562 -0.038 RESID 67 (A): 1.339 -0.155 1.922 0.654 -0.443 -0.178 RESID 68 (A): 1.361 -0.082 0.826 0.702 0.609 0.859 RESID 69 (A): -1.931 -0.019 -0.824 0.373 0.135 0.069 RESID 70 (Q): -1.484 -0.227 -0.489 1.111 -0.298 0.234 RESID 71 (A): -2.902 0.053 1.010 0.071 -0.574 0.157 RESID 72 (L): -0.816 0.082 1.018 0.358 0.760 0.067 RESID 73 (L): 0.544 0.077 -1.139 -0.495 0.676 0.096 RESID 74 (A): 1.229 -0.097 0.520 0.934 0.096 -0.023 RESID 75 (G): -0.289 ----- 0.016 0.827 ----- 0.247 RESID 76 (R): 1.755 -0.340 1.033 1.745 -0.490 -0.132 RESID 77 (T): 4.322 0.120 ----- 0.166 1.859 -0.096 RESID 78 (P): ----- 0.338 -1.087 -1.118 0.660 ----- RESID 79 (A): 1.538 0.431 0.864 -0.762 1.620 -0.132 RESID 80 (A): 3.937 -0.375 1.994 0.711 -2.137 0.500 RESID 81 (A): 2.922 -0.272 ----- 0.275 -0.964 0.016 RESID 82 (P): ----- -0.143 0.410 -0.261 0.126 ----- RESID 83 (R): 2.296 -0.115 ----- -0.340 -1.722 0.287 DATA CS_STAT_INFO N RMS: 1.898 ppm Count: 75 Average Difference: -0.051 +/- 1.910 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 85 Average Difference: 0.019 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 75 Average Difference: -0.119 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.729 ppm Count: 78 Average Difference: -0.314 +/- 0.662 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 70 Average Difference: -0.173 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 75 Average Difference: -0.074 +/- 0.369 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.901 -0.429 RESID 2 (P): C 177.459 177.459 177.564 -0.105 RESID 2 (P): CA 63.574 63.574 64.697 -1.123 RESID 2 (P): CB 32.146 32.146 32.208 -0.062 RESID 3 (G): N 109.882 109.882 110.212 -0.330 RESID 3 (G): C 174.103 174.103 174.295 -0.192 RESID 3 (G): CA 45.272 45.272 44.484 0.788 RESID 3 (G): H 8.645 8.645 8.335 0.310 RESID 4 (S): N 115.534 115.534 114.498 1.036 RESID 4 (S): HA 4.438 4.438 4.126 0.312 RESID 4 (S): C 174.137 174.137 173.097 1.040 RESID 4 (S): CA 58.319 58.319 59.664 -1.345 RESID 4 (S): CB 63.864 63.864 62.887 0.977 RESID 4 (S): H 8.127 8.127 8.486 -0.359 RESID 5 (Y): N 122.533 122.533 119.239 3.294 RESID 5 (Y): HA 4.670 4.670 4.646 0.024 RESID 5 (Y): C 176.109 176.109 175.659 0.450 RESID 5 (Y): CA 58.115 58.115 58.203 -0.088 RESID 5 (Y): CB 38.855 38.855 41.019 -2.164 RESID 5 (Y): H 8.349 8.349 7.672 0.677 RESID 6 (T): N 116.290 116.290 113.198 3.092 RESID 6 (T): HA 4.305 4.305 3.900 0.405 RESID 6 (T): C 174.899 174.899 175.650 -0.751 RESID 6 (T): CA 61.743 61.743 63.454 -1.711 RESID 6 (T): CB 69.859 69.859 67.405 2.454 RESID 6 (T): H 8.177 8.177 8.958 -0.781 RESID 7 (G): N 110.576 110.576 107.866 2.710 RESID 7 (G): C 173.596 173.596 174.943 -1.347 RESID 7 (G): CA 45.347 45.347 45.124 0.223 RESID 7 (G): H 7.646 7.646 8.547 -0.901 RESID 8 (A): N 123.499 123.499 126.530 -3.031 RESID 8 (A): HA 4.355 4.355 4.408 -0.053 RESID 8 (A): C 178.119 178.119 178.209 -0.090 RESID 8 (A): CA 52.547 52.547 53.438 -0.891 RESID 8 (A): CB 19.387 19.387 19.368 0.019 RESID 8 (A): H 8.171 8.171 7.845 0.326 RESID 9 (G): N 108.467 108.467 106.899 1.568 RESID 9 (G): C 173.664 173.664 172.003 1.661 RESID 9 (G): CA 45.129 45.129 44.293 0.836 RESID 9 (G): H 8.398 8.398 7.974 0.424 RESID 10 (E): N 121.535 121.535 117.287 4.248 RESID 10 (E): HA 4.598 4.598 4.681 -0.083 RESID 10 (E): CA 54.252 54.252 53.137 1.115 RESID 10 (E): CB 29.959 29.959 30.629 -0.670 RESID 10 (E): H 8.230 8.230 8.391 -0.161 RESID 11 (P): HA 4.454 4.454 4.464 -0.010 RESID 11 (P): C 176.799 176.799 176.569 0.230 RESID 11 (P): CA 63.302 63.302 62.649 0.653 RESID 11 (P): CB 32.024 32.024 32.335 -0.311 RESID 12 (S): N 117.122 117.122 116.559 0.563 RESID 12 (S): HA 4.469 4.469 4.416 0.053 RESID 12 (S): C 174.904 174.904 176.195 -1.291 RESID 12 (S): CA 57.876 57.876 58.368 -0.492 RESID 12 (S): CB 64.624 64.624 63.831 0.792 RESID 12 (S): H 8.721 8.721 8.336 0.385 RESID 13 (Q): N 121.678 121.678 126.249 -4.571 RESID 13 (Q): HA 4.120 4.120 4.093 0.027 RESID 13 (Q): C 178.113 178.113 177.259 0.854 RESID 13 (Q): CA 57.857 57.857 58.456 -0.599 RESID 13 (Q): CB 28.742 28.742 28.412 0.330 RESID 13 (Q): H 8.660 8.660 9.001 -0.341 RESID 14 (A): N 122.557 122.557 122.247 0.310 RESID 14 (A): HA 4.208 4.208 4.136 0.072 RESID 14 (A): C 179.168 179.168 179.208 -0.040 RESID 14 (A): CA 54.063 54.063 54.693 -0.630 RESID 14 (A): CB 18.974 18.974 17.872 1.102 RESID 14 (A): H 8.251 8.251 8.395 -0.144 RESID 15 (D): N 120.191 120.191 119.496 0.695 RESID 15 (D): HA 4.495 4.495 4.449 0.046 RESID 15 (D): C 178.121 178.121 178.302 -0.181 RESID 15 (D): CA 55.503 55.503 56.717 -1.214 RESID 15 (D): CB 40.585 40.585 40.928 -0.343 RESID 15 (D): H 8.049 8.049 7.659 0.390 RESID 16 (L): N 122.661 122.661 120.222 2.439 RESID 16 (L): HA 4.003 4.003 3.884 0.119 RESID 16 (L): C 178.320 178.320 178.469 -0.149 RESID 16 (L): CA 57.735 57.735 58.004 -0.269 RESID 16 (L): CB 41.917 41.917 41.921 -0.004 RESID 16 (L): H 8.258 8.258 7.517 0.741 RESID 17 (D): N 119.364 119.364 118.827 0.537 RESID 17 (D): HA 4.243 4.243 4.216 0.027 RESID 17 (D): C 178.534 178.534 177.833 0.701 RESID 17 (D): CA 58.094 58.094 57.487 0.607 RESID 17 (D): CB 41.455 41.455 40.847 0.608 RESID 17 (D): H 8.299 8.299 8.284 0.015 RESID 18 (A): N 121.057 121.057 121.814 -0.757 RESID 18 (A): HA 4.125 4.125 4.157 -0.032 RESID 18 (A): C 180.942 180.942 179.671 1.271 RESID 18 (A): CA 54.947 54.947 55.002 -0.055 RESID 18 (A): CB 18.217 18.217 18.490 -0.273 RESID 18 (A): H 7.851 7.851 7.642 0.209 RESID 19 (L): N 122.159 122.159 120.038 2.121 RESID 19 (L): HA 3.975 3.975 4.035 -0.060 RESID 19 (L): C 178.447 178.447 178.668 -0.221 RESID 19 (L): CA 58.814 58.814 57.854 0.960 RESID 19 (L): CB 42.373 42.373 42.181 0.192 RESID 19 (L): H 7.941 7.941 7.509 0.432 RESID 20 (L): N 119.065 119.065 118.759 0.306 RESID 20 (L): HA 3.710 3.710 3.823 -0.113 RESID 20 (L): C 179.763 179.763 179.095 0.668 RESID 20 (L): CA 58.397 58.397 58.475 -0.078 RESID 20 (L): CB 39.866 39.866 41.324 -1.458 RESID 20 (L): H 8.454 8.454 8.625 -0.171 RESID 21 (S): N 115.603 115.603 115.105 0.498 RESID 21 (S): HA 4.199 4.199 4.161 0.038 RESID 21 (S): C 175.002 175.002 176.629 -1.627 RESID 21 (S): CA 62.502 62.502 61.784 0.718 RESID 21 (S): CB 62.806 62.806 62.992 -0.186 RESID 21 (S): H 8.248 8.248 8.179 0.069 RESID 22 (A): N 123.437 123.437 123.998 -0.561 RESID 22 (A): HA 4.066 4.066 4.138 -0.072 RESID 22 (A): C 180.273 180.273 178.778 1.495 RESID 22 (A): CA 55.487 55.487 54.900 0.587 RESID 22 (A): CB 18.231 18.231 18.513 -0.282 RESID 22 (A): H 7.982 7.982 7.461 0.521 RESID 23 (V): N 119.580 119.580 119.484 0.096 RESID 23 (V): HA 4.233 4.233 4.234 -0.001 RESID 23 (V): C 180.144 180.144 178.299 1.845 RESID 23 (V): CA 65.474 65.474 64.236 1.238 RESID 23 (V): CB 32.211 32.211 32.108 0.103 RESID 23 (V): H 8.382 8.382 7.885 0.497 RESID 24 (R): N 122.585 122.585 121.096 1.489 RESID 24 (R): HA 3.921 3.921 4.082 -0.161 RESID 24 (R): C 177.169 177.169 177.413 -0.244 RESID 24 (R): CA 59.514 59.514 58.369 1.145 RESID 24 (R): CB 29.895 29.895 30.144 -0.249 RESID 24 (R): H 8.589 8.589 8.492 0.097 RESID 25 (D): N 115.538 115.538 117.461 -1.923 RESID 25 (D): C 175.579 175.579 175.111 0.468 RESID 25 (D): CA 54.353 54.353 52.996 1.357 RESID 25 (D): CB 40.715 40.715 40.597 0.118 RESID 25 (D): H 8.083 8.083 7.837 0.246 RESID 26 (N): N 113.668 113.668 114.937 -1.269 RESID 26 (N): HA 4.492 4.492 4.408 0.084 RESID 26 (N): C 174.953 174.953 175.364 -0.411 RESID 26 (N): CA 55.223 55.223 54.860 0.363 RESID 26 (N): CB 37.451 37.451 36.554 0.897 RESID 26 (N): H 7.860 7.860 8.048 -0.188 RESID 27 (R): N 117.078 117.078 116.927 0.151 RESID 27 (R): HA 4.303 4.303 4.315 -0.012 RESID 27 (R): C 176.011 176.011 176.372 -0.361 RESID 27 (R): CA 57.582 57.582 56.423 1.159 RESID 27 (R): CB 31.374 31.374 30.507 0.867 RESID 27 (R): H 8.700 8.700 8.559 0.141 RESID 28 (L): N 119.538 119.538 120.723 -1.185 RESID 28 (L): HA 4.626 4.626 4.623 0.003 RESID 28 (L): C 175.563 175.563 175.883 -0.320 RESID 28 (L): CA 53.403 53.403 52.907 0.496 RESID 28 (L): CB 46.720 46.720 44.667 2.053 RESID 28 (L): H 7.101 7.101 7.623 -0.522 RESID 29 (S): N 119.714 119.714 120.528 -0.814 RESID 29 (S): HA 4.512 4.512 4.707 -0.195 RESID 29 (S): C 174.769 174.769 175.694 -0.925 RESID 29 (S): CA 56.883 56.883 57.281 -0.398 RESID 29 (S): CB 65.067 65.067 65.118 -0.051 RESID 29 (S): H 8.885 8.885 8.613 0.272 RESID 30 (I): N 121.990 121.990 124.477 -2.487 RESID 30 (I): HA 3.564 3.564 3.723 -0.159 RESID 30 (I): C 177.419 177.419 178.015 -0.596 RESID 30 (I): CA 65.706 65.706 64.837 0.869 RESID 30 (I): CB 37.132 37.132 37.359 -0.227 RESID 30 (I): H 8.953 8.953 8.858 0.095 RESID 31 (E): N 117.222 117.222 118.455 -1.233 RESID 31 (E): HA 3.863 3.863 4.108 -0.245 RESID 31 (E): C 179.559 179.559 179.110 0.449 RESID 31 (E): CA 60.514 60.514 59.131 1.383 RESID 31 (E): CB 29.046 29.046 29.222 -0.176 RESID 31 (E): H 8.669 8.669 8.727 -0.058 RESID 32 (Q): N 118.595 118.595 119.830 -1.235 RESID 32 (Q): HA 4.045 4.045 4.106 -0.061 RESID 32 (Q): C 179.113 179.113 178.159 0.954 RESID 32 (Q): CA 58.501 58.501 58.714 -0.213 RESID 32 (Q): CB 29.286 29.286 28.413 0.873 RESID 32 (Q): H 7.949 7.949 8.280 -0.331 RESID 33 (A): N 123.062 123.062 121.836 1.226 RESID 33 (A): HA 3.913 3.913 4.093 -0.180 RESID 33 (A): C 178.918 178.918 179.779 -0.861 RESID 33 (A): CA 55.538 55.538 55.100 0.438 RESID 33 (A): CB 19.146 19.146 18.336 0.810 RESID 33 (A): H 8.520 8.520 8.324 0.196 RESID 34 (V): N 115.551 115.551 118.261 -2.710 RESID 34 (V): HA 3.383 3.383 3.704 -0.321 RESID 34 (V): C 179.013 179.013 178.104 0.909 RESID 34 (V): CA 67.031 67.031 66.821 0.210 RESID 34 (V): CB 31.575 31.575 31.462 0.113 RESID 34 (V): H 8.469 8.469 7.481 0.988 RESID 35 (T): N 114.806 114.806 115.631 -0.825 RESID 35 (T): HA 4.012 4.012 4.107 -0.095 RESID 35 (T): C 176.151 176.151 175.709 0.442 RESID 35 (T): CA 65.944 65.944 65.890 0.054 RESID 35 (T): CB 68.902 68.902 68.648 0.254 RESID 35 (T): H 7.598 7.598 7.963 -0.365 RESID 36 (L): N 120.922 120.922 118.407 2.515 RESID 36 (L): HA 4.183 4.183 4.260 -0.077 RESID 36 (L): C 177.940 177.940 178.173 -0.233 RESID 36 (L): CA 56.610 56.610 56.059 0.551 RESID 36 (L): CB 42.277 42.277 42.262 0.015 RESID 36 (L): H 7.516 7.516 7.897 -0.381 RESID 37 (L): N 118.066 118.066 118.536 -0.470 RESID 37 (L): HA 4.337 4.337 4.202 0.135 RESID 37 (L): C 177.013 177.013 177.425 -0.412 RESID 37 (L): CA 54.877 54.877 56.549 -1.672 RESID 37 (L): CB 43.021 43.021 42.827 0.194 RESID 37 (L): H 7.444 7.444 7.482 -0.038 RESID 38 (T): N 116.689 116.689 116.438 0.251 RESID 38 (T): HA 4.469 4.469 4.447 0.022 RESID 38 (T): CA 61.736 61.736 61.524 0.212 RESID 38 (T): CB 69.544 69.544 68.401 1.143 RESID 38 (T): H 7.925 7.925 8.002 -0.077 RESID 39 (P): HA 4.473 4.473 4.522 -0.049 RESID 39 (P): C 177.055 177.055 177.867 -0.812 RESID 39 (P): CA 63.505 63.505 62.981 0.524 RESID 39 (P): CB 32.140 32.140 32.523 -0.383 RESID 40 (R): N 120.701 120.701 121.309 -0.608 RESID 40 (R): HA 4.307 4.307 4.163 0.144 RESID 40 (R): C 176.527 176.527 176.921 -0.394 RESID 40 (R): CA 56.307 56.307 57.992 -1.685 RESID 40 (R): CB 30.797 30.797 30.093 0.704 RESID 40 (R): H 8.384 8.384 8.723 -0.339 RESID 41 (R): N 121.467 121.467 117.396 4.071 RESID 41 (R): HA 4.381 4.381 4.494 -0.113 RESID 41 (R): C 176.791 176.791 177.234 -0.443 RESID 41 (R): CA 56.227 56.227 55.383 0.845 RESID 41 (R): CB 30.869 30.869 30.195 0.674 RESID 41 (R): H 8.367 8.367 8.055 0.312 RESID 42 (G): N 110.418 110.418 108.129 2.289 RESID 42 (G): CA 45.347 45.347 44.628 0.719 RESID 42 (G): H 8.538 8.538 7.597 0.941 RESID 44 (G): C 174.487 174.487 173.974 0.513 RESID 45 (S): N 115.788 115.788 118.954 -3.166 RESID 45 (S): HA 4.515 4.515 4.173 0.342 RESID 45 (S): C 175.337 175.337 174.883 0.454 RESID 45 (S): CA 58.590 58.590 58.737 -0.147 RESID 45 (S): CB 63.920 63.920 63.529 0.391 RESID 45 (S): H 8.422 8.422 8.284 0.138 RESID 46 (G): N 111.003 111.003 111.598 -0.595 RESID 46 (G): C 174.837 174.837 174.514 0.323 RESID 46 (G): CA 45.497 45.497 44.420 1.077 RESID 46 (G): H 8.600 8.600 8.749 -0.149 RESID 47 (G): N 108.933 108.933 106.840 2.093 RESID 47 (G): C 174.864 174.864 175.385 -0.521 RESID 47 (G): H 8.398 8.398 8.464 -0.066 RESID 48 (G): N 108.905 108.905 108.473 0.432 RESID 48 (G): C 174.496 174.496 174.241 0.255 RESID 48 (G): H 8.418 8.418 7.720 0.698 RESID 49 (S): N 115.575 115.575 114.972 0.603 RESID 49 (S): HA 4.439 4.439 4.360 0.079 RESID 49 (S): C 174.539 174.539 174.806 -0.267 RESID 49 (S): CA 58.826 58.826 58.631 0.195 RESID 49 (S): CB 64.100 64.100 64.093 0.007 RESID 49 (S): H 8.292 8.292 8.207 0.085 RESID 50 (M): N 121.907 121.907 116.184 5.723 RESID 50 (M): HA 4.445 4.445 4.054 0.391 RESID 50 (M): C 175.456 175.456 174.954 0.502 RESID 50 (M): CA 55.951 55.951 56.090 -0.139 RESID 50 (M): CB 33.967 33.967 30.702 3.265 RESID 50 (M): H 8.310 8.310 8.437 -0.127 RESID 51 (D): N 122.904 122.904 121.169 1.735 RESID 51 (D): HA 4.641 4.641 4.567 0.074 RESID 51 (D): C 176.239 176.239 177.019 -0.780 RESID 51 (D): CA 53.511 53.511 54.169 -0.658 RESID 51 (D): CB 41.513 41.513 43.267 -1.754 RESID 51 (D): H 8.506 8.506 7.962 0.544 RESID 52 (A): N 123.354 123.354 128.726 -5.372 RESID 52 (A): HA 3.846 3.846 4.005 -0.159 RESID 52 (A): C 178.517 178.517 179.421 -0.904 RESID 52 (A): CA 55.598 55.598 55.194 0.404 RESID 52 (A): CB 18.617 18.617 18.826 -0.209 RESID 52 (A): H 8.506 8.506 8.731 -0.225 RESID 53 (K): N 117.034 117.034 117.940 -0.906 RESID 53 (K): HA 3.598 3.598 4.037 -0.439 RESID 53 (K): C 179.171 179.171 178.416 0.755 RESID 53 (K): CA 60.402 60.402 59.744 0.658 RESID 53 (K): CB 32.058 32.058 32.438 -0.380 RESID 53 (K): H 8.407 8.407 8.494 -0.087 RESID 54 (E): N 123.212 123.212 120.190 3.022 RESID 54 (E): HA 4.073 4.073 4.126 -0.053 RESID 54 (E): C 178.526 178.526 178.964 -0.438 RESID 54 (E): CA 59.744 59.744 59.027 0.717 RESID 54 (E): CB 29.338 29.338 29.042 0.296 RESID 54 (E): H 8.005 8.005 7.678 0.327 RESID 55 (I): N 119.567 119.567 120.945 -1.378 RESID 55 (I): HA 3.429 3.429 3.724 -0.295 RESID 55 (I): C 177.999 177.999 178.239 -0.240 RESID 55 (I): CA 65.612 65.612 65.644 -0.032 RESID 55 (I): CB 38.711 38.711 37.858 0.853 RESID 55 (I): H 8.088 8.088 8.177 -0.089 RESID 56 (L): N 116.646 116.646 120.338 -3.692 RESID 56 (L): HA 4.004 4.004 4.101 -0.097 RESID 56 (L): C 178.636 178.636 179.357 -0.721 RESID 56 (L): CA 58.064 58.064 58.194 -0.130 RESID 56 (L): CB 42.944 42.944 40.530 2.414 RESID 56 (L): H 8.477 8.477 8.525 -0.048 RESID 57 (T): N 117.148 117.148 115.945 1.203 RESID 57 (T): HA 3.833 3.833 3.886 -0.053 RESID 57 (T): C 175.836 175.836 176.935 -1.099 RESID 57 (T): CA 67.615 67.615 67.368 0.247 RESID 57 (T): CB 68.860 68.860 68.577 0.283 RESID 57 (T): H 8.260 8.260 8.514 -0.254 RESID 58 (R): N 120.818 120.818 120.869 -0.051 RESID 58 (R): HA 4.248 4.248 4.067 0.181 RESID 58 (R): C 179.476 179.476 178.257 1.219 RESID 58 (R): CA 59.275 59.275 59.444 -0.169 RESID 58 (R): CB 30.548 30.548 30.138 0.410 RESID 58 (R): H 8.202 8.202 8.079 0.123 RESID 59 (F): N 119.668 119.668 121.857 -2.189 RESID 59 (F): HA 4.748 4.748 4.631 0.117 RESID 59 (F): C 178.260 178.260 177.362 0.898 RESID 59 (F): CA 60.277 60.277 60.386 -0.109 RESID 59 (F): CB 39.220 39.220 39.357 -0.137 RESID 59 (F): H 8.615 8.615 8.508 0.107 RESID 60 (K): N 123.687 123.687 118.359 5.328 RESID 60 (K): HA 3.487 3.487 3.825 -0.338 RESID 60 (K): C 177.801 177.801 178.222 -0.421 RESID 60 (K): CA 59.825 59.825 58.991 0.834 RESID 60 (K): CB 32.416 32.416 32.165 0.251 RESID 60 (K): H 8.800 8.800 8.304 0.496 RESID 61 (D): N 116.083 116.083 117.321 -1.238 RESID 61 (D): HA 4.593 4.593 4.517 0.076 RESID 61 (D): C 177.052 177.052 176.664 0.388 RESID 61 (D): CA 54.919 54.919 54.771 0.148 RESID 61 (D): CB 41.006 41.006 41.534 -0.528 RESID 61 (D): H 8.107 8.107 7.855 0.252 RESID 62 (G): N 107.294 107.294 105.945 1.349 RESID 62 (G): C 175.018 175.018 175.768 -0.750 RESID 62 (G): CA 45.385 45.385 45.273 0.112 RESID 62 (G): H 7.625 7.625 7.257 0.368 RESID 63 (G): N 109.718 109.718 108.162 1.556 RESID 63 (G): C 173.393 173.393 174.406 -1.013 RESID 63 (G): CA 45.737 45.737 44.895 0.842 RESID 63 (G): H 8.687 8.687 8.024 0.663 RESID 64 (L): N 119.332 119.332 120.895 -1.563 RESID 64 (L): HA 4.718 4.718 4.765 -0.047 RESID 64 (L): C 175.357 175.357 175.084 0.273 RESID 64 (L): CA 53.937 53.937 54.029 -0.092 RESID 64 (L): CB 47.077 47.077 44.620 2.457 RESID 64 (L): H 7.034 7.034 7.366 -0.332 RESID 65 (D): N 121.569 121.569 125.553 -3.984 RESID 65 (D): HA 4.793 4.793 4.944 -0.151 RESID 65 (D): C 175.652 175.652 177.353 -1.701 RESID 65 (D): CA 52.877 52.877 54.016 -1.139 RESID 65 (D): CB 41.818 41.818 43.399 -1.581 RESID 65 (D): H 8.287 8.287 8.686 -0.399 RESID 66 (R): N 120.199 120.199 122.992 -2.793 RESID 66 (R): HA 3.755 3.755 3.881 -0.126 RESID 66 (R): C 177.271 177.271 177.822 -0.551 RESID 66 (R): CA 60.564 60.564 60.168 0.396 RESID 66 (R): CB 30.849 30.849 30.290 0.560 RESID 66 (R): H 8.860 8.860 8.972 -0.112 RESID 67 (A): N 120.212 120.212 119.919 0.293 RESID 67 (A): HA 4.084 4.084 4.187 -0.103 RESID 67 (A): C 181.015 181.015 179.563 1.452 RESID 67 (A): CA 55.176 55.176 54.849 0.327 RESID 67 (A): CB 17.841 17.841 18.105 -0.265 RESID 67 (A): H 8.339 8.339 8.518 -0.179 RESID 68 (A): N 122.433 122.433 121.316 1.117 RESID 68 (A): HA 4.155 4.155 4.107 0.048 RESID 68 (A): C 180.071 180.071 179.448 0.623 RESID 68 (A): CA 54.950 54.950 54.556 0.394 RESID 68 (A): CB 19.247 19.247 18.251 0.996 RESID 68 (A): H 8.184 8.184 7.469 0.715 RESID 69 (A): N 119.845 119.845 121.291 -1.446 RESID 69 (A): HA 3.832 3.832 3.866 -0.034 RESID 69 (A): C 178.826 178.826 179.709 -0.883 RESID 69 (A): CA 55.530 55.530 55.147 0.383 RESID 69 (A): CB 17.977 17.977 17.878 0.099 RESID 69 (A): H 8.511 8.511 8.540 -0.029 RESID 70 (Q): N 116.137 116.137 117.869 -1.732 RESID 70 (Q): HA 3.600 3.600 3.831 -0.231 RESID 70 (Q): C 177.832 177.832 178.538 -0.706 RESID 70 (Q): CA 60.050 60.050 58.835 1.215 RESID 70 (Q): CB 28.175 28.175 28.583 -0.408 RESID 70 (Q): H 8.528 8.528 8.245 0.283 RESID 71 (A): N 120.118 120.118 123.230 -3.112 RESID 71 (A): HA 4.063 4.063 3.999 0.064 RESID 71 (A): C 180.495 180.495 179.413 1.082 RESID 71 (A): CA 55.178 55.178 55.168 0.010 RESID 71 (A): CB 17.896 17.896 18.563 -0.667 RESID 71 (A): H 7.625 7.625 7.767 -0.142 RESID 72 (L): N 117.959 117.959 119.556 -1.597 RESID 72 (L): HA 4.173 4.173 4.176 -0.003 RESID 72 (L): C 180.674 180.674 180.167 0.507 RESID 72 (L): CA 57.554 57.554 57.577 -0.023 RESID 72 (L): CB 42.767 42.767 41.597 1.170 RESID 72 (L): H 8.068 8.068 8.187 -0.119 RESID 73 (L): N 119.237 119.237 119.550 -0.313 RESID 73 (L): HA 4.114 4.114 4.039 0.075 RESID 73 (L): C 177.691 177.691 178.718 -1.027 RESID 73 (L): CA 56.724 56.724 57.323 -0.599 RESID 73 (L): CB 42.589 42.589 41.625 0.964 RESID 73 (L): H 8.251 8.251 8.534 -0.283 RESID 74 (A): N 120.421 120.421 118.417 2.004 RESID 74 (A): HA 4.288 4.288 4.350 -0.062 RESID 74 (A): C 178.222 178.222 177.845 0.377 RESID 74 (A): CA 52.861 52.861 51.842 1.019 RESID 74 (A): CB 19.198 19.198 19.005 0.193 RESID 74 (A): H 7.765 7.765 7.584 0.181 RESID 75 (G): N 106.485 106.485 105.102 1.383 RESID 75 (G): C 174.299 174.299 174.808 -0.509 RESID 75 (G): CA 45.787 45.787 45.324 0.463 RESID 75 (G): H 7.895 7.895 7.426 0.469 RESID 76 (R): N 119.703 119.703 119.578 0.125 RESID 76 (R): HA 4.502 4.502 4.785 -0.283 RESID 76 (R): C 175.750 175.750 175.549 0.201 RESID 76 (R): CA 55.407 55.407 53.429 1.978 RESID 76 (R): CB 31.303 31.303 31.480 -0.177 RESID 76 (R): H 8.110 8.110 8.267 -0.157 RESID 77 (T): N 116.771 116.771 114.119 2.652 RESID 77 (T): HA 4.582 4.582 4.488 0.094 RESID 77 (T): CA 59.920 59.920 59.800 0.120 RESID 77 (T): CB 69.810 69.810 68.917 0.893 RESID 77 (T): H 8.181 8.181 8.290 -0.109 RESID 78 (P): HA 4.368 4.368 4.437 -0.069 RESID 78 (P): C 176.366 176.366 175.872 0.494 RESID 78 (P): CA 63.154 63.154 62.510 0.644 RESID 78 (P): CB 32.108 32.108 32.152 -0.044 RESID 79 (A): N 124.715 124.715 121.972 2.743 RESID 79 (A): HA 4.246 4.246 5.068 -0.822 RESID 79 (A): C 177.314 177.314 175.937 1.377 RESID 79 (A): CA 52.398 52.398 51.662 0.736 RESID 79 (A): CB 19.306 19.306 21.148 -1.843 RESID 79 (A): H 8.417 8.417 8.735 -0.318 RESID 80 (A): N 123.467 123.467 122.588 0.879 RESID 80 (A): HA 4.290 4.290 4.692 -0.402 RESID 80 (A): C 177.000 177.000 176.857 0.143 RESID 80 (A): CA 52.010 52.010 51.453 0.557 RESID 80 (A): CB 19.447 19.447 19.833 -0.386 RESID 80 (A): H 8.232 8.232 8.202 0.030 RESID 81 (A): N 125.029 125.029 122.746 2.283 RESID 81 (A): HA 4.562 4.562 4.268 0.294 RESID 81 (A): CA 50.431 50.431 52.067 -1.636 RESID 81 (A): CB 19.480 19.480 18.344 1.136 RESID 81 (A): H 8.250 8.250 8.204 0.046 RESID 82 (P): HA 4.412 4.412 4.446 -0.034 RESID 82 (P): C 176.531 176.531 175.834 0.697 RESID 82 (P): CA 62.998 62.998 63.078 -0.080 RESID 82 (P): CB 32.083 32.083 31.765 0.318 RESID 83 (R): N 122.956 122.956 118.992 3.964 RESID 83 (R): HA 4.611 4.611 4.859 -0.248 RESID 83 (R): CA 53.778 53.778 54.099 -0.321 RESID 83 (R): CB 30.242 30.242 30.549 -0.307 RESID 83 (R): H 8.384 8.384 7.833 0.551 N HA C CA CB H RESID 3 (G): -0.330 ----- -0.192 0.788 ----- 0.310 RESID 4 (S): 1.036 0.312 1.040 -1.345 0.977 -0.359 RESID 5 (Y): 3.294 0.024 0.450 -0.088 -2.164 0.677 RESID 6 (T): 3.092 0.405 -0.751 -1.711 2.454 -0.781 RESID 7 (G): 2.710 ----- -1.347 0.223 ----- -0.901 RESID 8 (A): -3.031 -0.053 -0.090 -0.891 0.019 0.326 RESID 9 (G): 1.568 ----- 1.661 0.836 ----- 0.424 RESID 10 (E): 4.248 -0.083 ----- 1.115 -0.670 -0.161 RESID 11 (P): ----- -0.010 0.230 0.653 -0.311 ----- RESID 12 (S): 0.563 0.053 -1.291 -0.492 0.792 0.385 RESID 13 (Q): -4.571 0.027 0.854 -0.599 0.330 -0.341 RESID 14 (A): 0.310 0.072 -0.040 -0.630 1.102 -0.144 RESID 15 (D): 0.695 0.046 -0.181 -1.214 -0.343 0.390 RESID 16 (L): 2.439 0.119 -0.149 -0.269 -0.004 0.741 RESID 17 (D): 0.537 0.027 0.701 0.607 0.608 0.015 RESID 18 (A): -0.757 -0.032 1.271 -0.055 -0.273 0.209 RESID 19 (L): 2.121 -0.060 -0.221 0.960 0.192 0.432 RESID 20 (L): 0.306 -0.113 0.668 -0.078 -1.458 -0.171 RESID 21 (S): 0.498 0.038 -1.627 0.718 -0.186 0.069 RESID 22 (A): -0.561 -0.072 1.495 0.587 -0.282 0.521 RESID 23 (V): 0.096 -0.001 1.845 1.238 0.103 0.497 RESID 24 (R): 1.489 -0.161 -0.244 1.145 -0.249 0.097 RESID 25 (D): -1.923 ----- 0.468 1.357 0.118 0.246 RESID 26 (N): -1.269 0.084 -0.411 0.363 0.897 -0.188 RESID 27 (R): 0.151 -0.012 -0.361 1.159 0.867 0.141 RESID 28 (L): -1.185 0.003 -0.320 0.496 2.053 -0.522 RESID 29 (S): -0.814 -0.195 -0.925 -0.398 -0.051 0.272 RESID 30 (I): -2.487 -0.159 -0.596 0.869 -0.227 0.095 RESID 31 (E): -1.233 -0.245 0.449 1.383 -0.176 -0.058 RESID 32 (Q): -1.235 -0.061 0.954 -0.213 0.873 -0.331 RESID 33 (A): 1.226 -0.180 -0.861 0.438 0.810 0.196 RESID 34 (V): -2.710 -0.321 0.909 0.210 0.113 0.988 RESID 35 (T): -0.825 -0.095 0.442 0.054 0.254 -0.365 RESID 36 (L): 2.515 -0.077 -0.233 0.551 0.015 -0.381 RESID 37 (L): -0.470 0.135 -0.412 -1.672 0.194 -0.038 RESID 38 (T): 0.251 0.022 ----- 0.212 1.143 -0.077 RESID 39 (P): ----- -0.049 -0.812 0.524 -0.383 ----- RESID 40 (R): -0.608 0.144 -0.394 -1.685 0.704 -0.339 RESID 41 (R): 4.071 -0.113 -0.443 0.845 0.674 0.312 RESID 42 (G): 2.289 ----- ----- 0.719 ----- 0.941 RESID 44 (G): ----- ----- 0.513 ----- ----- ----- RESID 45 (S): -3.166 0.342 0.454 -0.147 0.391 0.138 RESID 46 (G): -0.595 ----- 0.323 1.077 ----- -0.149 RESID 47 (G): 2.093 ----- -0.521 ----- ----- -0.066 RESID 48 (G): 0.432 ----- 0.255 ----- ----- 0.698 RESID 49 (S): 0.603 0.079 -0.267 0.195 0.007 0.085 RESID 50 (M): 5.723 0.391 0.502 -0.139 3.265 -0.127 RESID 51 (D): 1.735 0.074 -0.780 -0.658 -1.754 0.544 RESID 52 (A): -5.372 -0.159 -0.904 0.404 -0.209 -0.225 RESID 53 (K): -0.906 -0.439 0.755 0.658 -0.380 -0.087 RESID 54 (E): 3.022 -0.053 -0.438 0.717 0.296 0.327 RESID 55 (I): -1.378 -0.295 -0.240 -0.032 0.853 -0.089 RESID 56 (L): -3.692 -0.097 -0.721 -0.130 2.414 -0.048 RESID 57 (T): 1.203 -0.053 -1.099 0.247 0.283 -0.254 RESID 58 (R): -0.051 0.181 1.219 -0.169 0.410 0.123 RESID 59 (F): -2.189 0.117 0.898 -0.109 -0.137 0.107 RESID 60 (K): 5.328 -0.338 -0.421 0.834 0.251 0.496 RESID 61 (D): -1.238 0.076 0.388 0.148 -0.528 0.252 RESID 62 (G): 1.349 ----- -0.750 0.112 ----- 0.368 RESID 63 (G): 1.556 ----- -1.013 0.842 ----- 0.663 RESID 64 (L): -1.563 -0.047 0.273 -0.092 2.457 -0.332 RESID 65 (D): -3.984 -0.151 -1.701 -1.139 -1.581 -0.399 RESID 66 (R): -2.793 -0.126 -0.551 0.396 0.560 -0.112 RESID 67 (A): 0.293 -0.103 1.452 0.327 -0.265 -0.179 RESID 68 (A): 1.117 0.048 0.623 0.394 0.996 0.715 RESID 69 (A): -1.446 -0.034 -0.883 0.383 0.099 -0.029 RESID 70 (Q): -1.732 -0.231 -0.706 1.215 -0.408 0.283 RESID 71 (A): -3.112 0.064 1.082 0.010 -0.667 -0.142 RESID 72 (L): -1.597 -0.003 0.507 -0.023 1.170 -0.119 RESID 73 (L): -0.313 0.075 -1.027 -0.599 0.964 -0.283 RESID 74 (A): 2.004 -0.062 0.377 1.019 0.193 0.181 RESID 75 (G): 1.383 ----- -0.509 0.463 ----- 0.469 RESID 76 (R): 0.125 -0.283 0.201 1.978 -0.177 -0.157 RESID 77 (T): 2.652 0.094 ----- 0.120 0.893 -0.109 RESID 78 (P): ----- -0.069 0.494 0.644 -0.044 ----- RESID 79 (A): 2.743 -0.822 1.377 0.736 -1.843 -0.318 RESID 80 (A): 0.879 -0.402 0.143 0.557 -0.386 0.030 RESID 81 (A): 2.283 0.294 ----- -1.636 1.136 0.046 RESID 82 (P): ----- -0.034 0.697 -0.080 0.318 ----- RESID 83 (R): 3.964 -0.248 ----- -0.321 -0.307 0.551 DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 75 Average Difference: -0.225 +/- 2.262 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 85 Average Difference: 0.018 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.799 ppm Count: 75 Average Difference: -0.019 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 78 Average Difference: -0.177 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 70 Average Difference: -0.239 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 75 Average Difference: -0.080 +/- 0.375 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.663 -0.191 RESID 2 (P): C 177.459 177.459 176.163 1.296 RESID 2 (P): CA 63.574 63.574 62.499 1.075 RESID 2 (P): CB 32.146 32.146 32.402 -0.256 RESID 3 (G): N 109.882 109.882 111.714 -1.832 RESID 3 (G): C 174.103 174.103 175.368 -1.265 RESID 3 (G): CA 45.272 45.272 45.884 -0.612 RESID 3 (G): H 8.645 8.645 8.728 -0.083 RESID 4 (S): N 115.534 115.534 116.417 -0.883 RESID 4 (S): HA 4.438 4.438 4.383 0.055 RESID 4 (S): C 174.137 174.137 174.465 -0.328 RESID 4 (S): CA 58.319 58.319 59.668 -1.349 RESID 4 (S): CB 63.864 63.864 63.506 0.358 RESID 4 (S): H 8.127 8.127 8.584 -0.457 RESID 5 (Y): N 122.533 122.533 121.916 0.617 RESID 5 (Y): HA 4.670 4.670 4.809 -0.139 RESID 5 (Y): C 176.109 176.109 174.234 1.875 RESID 5 (Y): CA 58.115 58.115 56.614 1.501 RESID 5 (Y): CB 38.855 38.855 40.867 -2.012 RESID 5 (Y): H 8.349 8.349 7.492 0.857 RESID 6 (T): N 116.290 116.290 114.884 1.406 RESID 6 (T): HA 4.305 4.305 4.393 -0.088 RESID 6 (T): C 174.899 174.899 174.575 0.324 RESID 6 (T): CA 61.743 61.743 60.969 0.774 RESID 6 (T): CB 69.859 69.859 69.243 0.616 RESID 6 (T): H 8.177 8.177 7.326 0.851 RESID 7 (G): N 110.576 110.576 109.340 1.236 RESID 7 (G): C 173.596 173.596 172.922 0.674 RESID 7 (G): CA 45.347 45.347 44.908 0.439 RESID 7 (G): H 7.646 7.646 8.111 -0.465 RESID 8 (A): N 123.499 123.499 121.739 1.760 RESID 8 (A): HA 4.355 4.355 4.522 -0.167 RESID 8 (A): C 178.119 178.119 177.580 0.539 RESID 8 (A): CA 52.547 52.547 52.392 0.155 RESID 8 (A): CB 19.387 19.387 19.269 0.118 RESID 8 (A): H 8.171 8.171 8.464 -0.293 RESID 9 (G): N 108.467 108.467 108.581 -0.114 RESID 9 (G): C 173.664 173.664 173.105 0.559 RESID 9 (G): CA 45.129 45.129 44.728 0.401 RESID 9 (G): H 8.398 8.398 8.847 -0.449 RESID 10 (E): N 121.535 121.535 120.221 1.314 RESID 10 (E): HA 4.598 4.598 4.550 0.048 RESID 10 (E): CA 54.252 54.252 54.706 -0.454 RESID 10 (E): CB 29.959 29.959 29.660 0.299 RESID 10 (E): H 8.230 8.230 8.307 -0.077 RESID 11 (P): HA 4.454 4.454 4.409 0.045 RESID 11 (P): C 176.799 176.799 176.123 0.676 RESID 11 (P): CA 63.302 63.302 62.569 0.733 RESID 11 (P): CB 32.024 32.024 32.994 -0.970 RESID 12 (S): N 117.122 117.122 115.077 2.045 RESID 12 (S): HA 4.469 4.469 4.410 0.059 RESID 12 (S): C 174.904 174.904 176.310 -1.406 RESID 12 (S): CA 57.876 57.876 56.988 0.888 RESID 12 (S): CB 64.624 64.624 64.717 -0.093 RESID 12 (S): H 8.721 8.721 8.648 0.073 RESID 13 (Q): N 121.678 121.678 125.163 -3.485 RESID 13 (Q): HA 4.120 4.120 4.059 0.061 RESID 13 (Q): C 178.113 178.113 177.099 1.014 RESID 13 (Q): CA 57.857 57.857 58.593 -0.736 RESID 13 (Q): CB 28.742 28.742 28.242 0.500 RESID 13 (Q): H 8.660 8.660 8.976 -0.316 RESID 14 (A): N 122.557 122.557 121.813 0.744 RESID 14 (A): HA 4.208 4.208 4.118 0.090 RESID 14 (A): C 179.168 179.168 179.098 0.070 RESID 14 (A): CA 54.063 54.063 54.775 -0.712 RESID 14 (A): CB 18.974 18.974 18.396 0.578 RESID 14 (A): H 8.251 8.251 7.827 0.424 RESID 15 (D): N 120.191 120.191 120.328 -0.137 RESID 15 (D): HA 4.495 4.495 4.447 0.048 RESID 15 (D): C 178.121 178.121 178.506 -0.385 RESID 15 (D): CA 55.503 55.503 56.890 -1.387 RESID 15 (D): CB 40.585 40.585 40.482 0.103 RESID 15 (D): H 8.049 8.049 7.648 0.401 RESID 16 (L): N 122.661 122.661 120.649 2.012 RESID 16 (L): HA 4.003 4.003 3.882 0.121 RESID 16 (L): C 178.320 178.320 178.597 -0.277 RESID 16 (L): CA 57.735 57.735 58.010 -0.274 RESID 16 (L): CB 41.917 41.917 41.845 0.072 RESID 16 (L): H 8.258 8.258 8.083 0.175 RESID 17 (D): N 119.364 119.364 119.011 0.353 RESID 17 (D): HA 4.243 4.243 4.263 -0.020 RESID 17 (D): C 178.534 178.534 178.165 0.369 RESID 17 (D): CA 58.094 58.094 57.575 0.519 RESID 17 (D): CB 41.455 41.455 40.727 0.728 RESID 17 (D): H 8.299 8.299 8.311 -0.012 RESID 18 (A): N 121.057 121.057 121.794 -0.737 RESID 18 (A): HA 4.125 4.125 4.132 -0.007 RESID 18 (A): C 180.942 180.942 179.780 1.162 RESID 18 (A): CA 54.947 54.947 54.939 0.008 RESID 18 (A): CB 18.217 18.217 18.484 -0.267 RESID 18 (A): H 7.851 7.851 7.512 0.339 RESID 19 (L): N 122.159 122.159 119.847 2.312 RESID 19 (L): HA 3.975 3.975 4.077 -0.102 RESID 19 (L): C 178.447 178.447 178.630 -0.183 RESID 19 (L): CA 58.814 58.814 57.737 1.077 RESID 19 (L): CB 42.373 42.373 42.241 0.132 RESID 19 (L): H 7.941 7.941 7.488 0.453 RESID 20 (L): N 119.065 119.065 118.808 0.257 RESID 20 (L): HA 3.710 3.710 3.870 -0.160 RESID 20 (L): C 179.763 179.763 179.194 0.569 RESID 20 (L): CA 58.397 58.397 58.489 -0.092 RESID 20 (L): CB 39.866 39.866 41.310 -1.444 RESID 20 (L): H 8.454 8.454 8.586 -0.132 RESID 21 (S): N 115.603 115.603 114.070 1.533 RESID 21 (S): HA 4.199 4.199 4.193 0.006 RESID 21 (S): C 175.002 175.002 176.126 -1.124 RESID 21 (S): CA 62.502 62.502 61.283 1.219 RESID 21 (S): CB 62.806 62.806 63.079 -0.273 RESID 21 (S): H 8.248 8.248 8.298 -0.050 RESID 22 (A): N 123.437 123.437 123.180 0.257 RESID 22 (A): HA 4.066 4.066 4.178 -0.112 RESID 22 (A): C 180.273 180.273 178.839 1.434 RESID 22 (A): CA 55.487 55.487 54.762 0.725 RESID 22 (A): CB 18.231 18.231 18.393 -0.162 RESID 22 (A): H 7.982 7.982 7.488 0.494 RESID 23 (V): N 119.580 119.580 119.355 0.225 RESID 23 (V): HA 4.233 4.233 4.157 0.076 RESID 23 (V): C 180.144 180.144 178.319 1.825 RESID 23 (V): CA 65.474 65.474 64.664 0.810 RESID 23 (V): CB 32.211 32.211 31.402 0.809 RESID 23 (V): H 8.382 8.382 7.554 0.828 RESID 24 (R): N 122.585 122.585 118.329 4.256 RESID 24 (R): HA 3.921 3.921 4.083 -0.162 RESID 24 (R): C 177.169 177.169 177.187 -0.018 RESID 24 (R): CA 59.514 59.514 58.813 0.701 RESID 24 (R): CB 29.895 29.895 30.169 -0.274 RESID 24 (R): H 8.589 8.589 8.090 0.499 RESID 25 (D): N 115.538 115.538 116.911 -1.373 RESID 25 (D): C 175.579 175.579 175.469 0.110 RESID 25 (D): CA 54.353 54.353 53.057 1.296 RESID 25 (D): CB 40.715 40.715 41.721 -1.006 RESID 25 (D): H 8.083 8.083 7.659 0.424 RESID 26 (N): N 113.668 113.668 115.758 -2.090 RESID 26 (N): HA 4.492 4.492 4.323 0.169 RESID 26 (N): C 174.953 174.953 175.483 -0.530 RESID 26 (N): CA 55.223 55.223 54.997 0.226 RESID 26 (N): CB 37.451 37.451 36.688 0.763 RESID 26 (N): H 7.860 7.860 8.046 -0.186 RESID 27 (R): N 117.078 117.078 116.743 0.335 RESID 27 (R): HA 4.303 4.303 4.359 -0.056 RESID 27 (R): C 176.011 176.011 175.975 0.036 RESID 27 (R): CA 57.582 57.582 56.725 0.857 RESID 27 (R): CB 31.374 31.374 30.843 0.531 RESID 27 (R): H 8.700 8.700 8.412 0.288 RESID 28 (L): N 119.538 119.538 119.741 -0.203 RESID 28 (L): HA 4.626 4.626 4.803 -0.177 RESID 28 (L): C 175.563 175.563 175.773 -0.210 RESID 28 (L): CA 53.403 53.403 53.230 0.173 RESID 28 (L): CB 46.720 46.720 45.461 1.259 RESID 28 (L): H 7.101 7.101 7.620 -0.519 RESID 29 (S): N 119.714 119.714 116.697 3.017 RESID 29 (S): HA 4.512 4.512 4.691 -0.179 RESID 29 (S): C 174.769 174.769 175.317 -0.548 RESID 29 (S): CA 56.883 56.883 56.225 0.658 RESID 29 (S): CB 65.067 65.067 65.763 -0.696 RESID 29 (S): H 8.885 8.885 8.364 0.521 RESID 30 (I): N 121.990 121.990 124.305 -2.315 RESID 30 (I): HA 3.564 3.564 3.731 -0.167 RESID 30 (I): C 177.419 177.419 178.040 -0.621 RESID 30 (I): CA 65.706 65.706 64.778 0.928 RESID 30 (I): CB 37.132 37.132 36.986 0.146 RESID 30 (I): H 8.953 8.953 8.818 0.135 RESID 31 (E): N 117.222 117.222 118.507 -1.285 RESID 31 (E): HA 3.863 3.863 4.129 -0.266 RESID 31 (E): C 179.559 179.559 178.541 1.018 RESID 31 (E): CA 60.514 60.514 58.989 1.524 RESID 31 (E): CB 29.046 29.046 28.689 0.357 RESID 31 (E): H 8.669 8.669 8.712 -0.043 RESID 32 (Q): N 118.595 118.595 118.518 0.077 RESID 32 (Q): HA 4.045 4.045 4.195 -0.150 RESID 32 (Q): C 179.113 179.113 178.260 0.853 RESID 32 (Q): CA 58.501 58.501 57.991 0.510 RESID 32 (Q): CB 29.286 29.286 28.038 1.248 RESID 32 (Q): H 7.949 7.949 8.388 -0.439 RESID 33 (A): N 123.062 123.062 122.672 0.390 RESID 33 (A): HA 3.913 3.913 4.169 -0.256 RESID 33 (A): C 178.918 178.918 179.643 -0.725 RESID 33 (A): CA 55.538 55.538 55.050 0.488 RESID 33 (A): CB 19.146 19.146 18.488 0.658 RESID 33 (A): H 8.520 8.520 8.327 0.193 RESID 34 (V): N 115.551 115.551 118.757 -3.206 RESID 34 (V): HA 3.383 3.383 3.641 -0.258 RESID 34 (V): C 179.013 179.013 178.210 0.803 RESID 34 (V): CA 67.031 67.031 67.246 -0.215 RESID 34 (V): CB 31.575 31.575 31.583 -0.008 RESID 34 (V): H 8.469 8.469 7.794 0.675 RESID 35 (T): N 114.806 114.806 115.298 -0.492 RESID 35 (T): HA 4.012 4.012 4.077 -0.065 RESID 35 (T): C 176.151 176.151 175.764 0.387 RESID 35 (T): CA 65.944 65.944 65.948 -0.004 RESID 35 (T): CB 68.902 68.902 68.796 0.106 RESID 35 (T): H 7.598 7.598 7.760 -0.162 RESID 36 (L): N 120.922 120.922 118.046 2.876 RESID 36 (L): HA 4.183 4.183 4.279 -0.096 RESID 36 (L): C 177.940 177.940 178.045 -0.105 RESID 36 (L): CA 56.610 56.610 56.052 0.558 RESID 36 (L): CB 42.277 42.277 42.158 0.119 RESID 36 (L): H 7.516 7.516 7.405 0.111 RESID 37 (L): N 118.066 118.066 118.915 -0.849 RESID 37 (L): HA 4.337 4.337 4.259 0.078 RESID 37 (L): C 177.013 177.013 177.081 -0.068 RESID 37 (L): CA 54.877 54.877 56.196 -1.319 RESID 37 (L): CB 43.021 43.021 42.937 0.084 RESID 37 (L): H 7.444 7.444 7.681 -0.237 RESID 38 (T): N 116.689 116.689 117.778 -1.089 RESID 38 (T): HA 4.469 4.469 4.368 0.101 RESID 38 (T): CA 61.736 61.736 62.083 -0.347 RESID 38 (T): CB 69.544 69.544 68.769 0.775 RESID 38 (T): H 7.925 7.925 7.793 0.132 RESID 39 (P): HA 4.473 4.473 4.524 -0.051 RESID 39 (P): C 177.055 177.055 177.864 -0.809 RESID 39 (P): CA 63.505 63.505 62.650 0.855 RESID 39 (P): CB 32.140 32.140 32.474 -0.334 RESID 40 (R): N 120.701 120.701 121.361 -0.660 RESID 40 (R): HA 4.307 4.307 4.297 0.010 RESID 40 (R): C 176.527 176.527 177.013 -0.486 RESID 40 (R): CA 56.307 56.307 57.570 -1.263 RESID 40 (R): CB 30.797 30.797 30.548 0.249 RESID 40 (R): H 8.384 8.384 8.455 -0.071 RESID 41 (R): N 121.467 121.467 118.639 2.828 RESID 41 (R): HA 4.381 4.381 4.502 -0.121 RESID 41 (R): C 176.791 176.791 176.085 0.706 RESID 41 (R): CA 56.227 56.227 55.498 0.729 RESID 41 (R): CB 30.869 30.869 30.445 0.424 RESID 41 (R): H 8.367 8.367 7.815 0.552 RESID 42 (G): N 110.418 110.418 109.021 1.397 RESID 42 (G): CA 45.347 45.347 45.240 0.107 RESID 42 (G): H 8.538 8.538 7.710 0.828 RESID 44 (G): C 174.487 174.487 173.922 0.565 RESID 45 (S): N 115.788 115.788 118.563 -2.775 RESID 45 (S): HA 4.515 4.515 4.627 -0.112 RESID 45 (S): C 175.337 175.337 174.973 0.364 RESID 45 (S): CA 58.590 58.590 57.415 1.175 RESID 45 (S): CB 63.920 63.920 64.446 -0.526 RESID 45 (S): H 8.422 8.422 8.454 -0.032 RESID 46 (G): N 111.003 111.003 109.106 1.897 RESID 46 (G): C 174.837 174.837 174.603 0.234 RESID 46 (G): CA 45.497 45.497 44.309 1.188 RESID 46 (G): H 8.600 8.600 8.549 0.051 RESID 47 (G): N 108.933 108.933 108.449 0.484 RESID 47 (G): C 174.864 174.864 175.137 -0.273 RESID 47 (G): H 8.398 8.398 8.526 -0.128 RESID 48 (G): N 108.905 108.905 109.297 -0.392 RESID 48 (G): C 174.496 174.496 174.343 0.153 RESID 48 (G): H 8.418 8.418 7.975 0.443 RESID 49 (S): N 115.575 115.575 115.484 0.091 RESID 49 (S): HA 4.439 4.439 4.236 0.203 RESID 49 (S): C 174.539 174.539 174.841 -0.302 RESID 49 (S): CA 58.826 58.826 58.253 0.573 RESID 49 (S): CB 64.100 64.100 63.671 0.429 RESID 49 (S): H 8.292 8.292 8.285 0.007 RESID 50 (M): N 121.907 121.907 119.035 2.872 RESID 50 (M): HA 4.445 4.445 4.146 0.299 RESID 50 (M): C 175.456 175.456 174.657 0.799 RESID 50 (M): CA 55.951 55.951 55.579 0.372 RESID 50 (M): CB 33.967 33.967 31.632 2.335 RESID 50 (M): H 8.310 8.310 8.369 -0.059 RESID 51 (D): N 122.904 122.904 119.780 3.124 RESID 51 (D): HA 4.641 4.641 4.574 0.067 RESID 51 (D): C 176.239 176.239 177.229 -0.990 RESID 51 (D): CA 53.511 53.511 54.055 -0.544 RESID 51 (D): CB 41.513 41.513 42.747 -1.234 RESID 51 (D): H 8.506 8.506 8.010 0.496 RESID 52 (A): N 123.354 123.354 129.363 -6.009 RESID 52 (A): HA 3.846 3.846 4.003 -0.157 RESID 52 (A): C 178.517 178.517 179.199 -0.682 RESID 52 (A): CA 55.598 55.598 55.095 0.503 RESID 52 (A): CB 18.617 18.617 18.839 -0.222 RESID 52 (A): H 8.506 8.506 8.680 -0.174 RESID 53 (K): N 117.034 117.034 118.474 -1.440 RESID 53 (K): HA 3.598 3.598 4.024 -0.426 RESID 53 (K): C 179.171 179.171 178.689 0.482 RESID 53 (K): CA 60.402 60.402 59.411 0.991 RESID 53 (K): CB 32.058 32.058 31.748 0.310 RESID 53 (K): H 8.407 8.407 8.262 0.145 RESID 54 (E): N 123.212 123.212 119.091 4.121 RESID 54 (E): HA 4.073 4.073 4.146 -0.073 RESID 54 (E): C 178.526 178.526 178.878 -0.352 RESID 54 (E): CA 59.744 59.744 59.135 0.609 RESID 54 (E): CB 29.338 29.338 29.113 0.225 RESID 54 (E): H 8.005 8.005 8.424 -0.419 RESID 55 (I): N 119.567 119.567 120.900 -1.333 RESID 55 (I): HA 3.429 3.429 3.731 -0.302 RESID 55 (I): C 177.999 177.999 178.172 -0.173 RESID 55 (I): CA 65.612 65.612 65.666 -0.054 RESID 55 (I): CB 38.711 38.711 37.868 0.843 RESID 55 (I): H 8.088 8.088 8.004 0.084 RESID 56 (L): N 116.646 116.646 120.305 -3.659 RESID 56 (L): HA 4.004 4.004 4.136 -0.132 RESID 56 (L): C 178.636 178.636 179.619 -0.983 RESID 56 (L): CA 58.064 58.064 58.168 -0.104 RESID 56 (L): CB 42.944 42.944 40.321 2.623 RESID 56 (L): H 8.477 8.477 8.550 -0.073 RESID 57 (T): N 117.148 117.148 115.893 1.255 RESID 57 (T): HA 3.833 3.833 3.993 -0.160 RESID 57 (T): C 175.836 175.836 177.214 -1.378 RESID 57 (T): CA 67.615 67.615 67.045 0.570 RESID 57 (T): CB 68.860 68.860 68.499 0.361 RESID 57 (T): H 8.260 8.260 8.506 -0.246 RESID 58 (R): N 120.818 120.818 121.297 -0.479 RESID 58 (R): HA 4.248 4.248 4.048 0.200 RESID 58 (R): C 179.476 179.476 178.493 0.983 RESID 58 (R): CA 59.275 59.275 59.578 -0.303 RESID 58 (R): CB 30.548 30.548 30.160 0.388 RESID 58 (R): H 8.202 8.202 8.166 0.036 RESID 59 (F): N 119.668 119.668 121.623 -1.955 RESID 59 (F): HA 4.748 4.748 4.474 0.274 RESID 59 (F): C 178.260 178.260 177.703 0.557 RESID 59 (F): CA 60.277 60.277 60.853 -0.576 RESID 59 (F): CB 39.220 39.220 39.209 0.011 RESID 59 (F): H 8.615 8.615 8.718 -0.103 RESID 60 (K): N 123.687 123.687 118.212 5.475 RESID 60 (K): HA 3.487 3.487 3.813 -0.326 RESID 60 (K): C 177.801 177.801 178.092 -0.291 RESID 60 (K): CA 59.825 59.825 59.051 0.774 RESID 60 (K): CB 32.416 32.416 32.174 0.242 RESID 60 (K): H 8.800 8.800 8.411 0.389 RESID 61 (D): N 116.083 116.083 116.668 -0.585 RESID 61 (D): HA 4.593 4.593 4.529 0.064 RESID 61 (D): C 177.052 177.052 176.597 0.455 RESID 61 (D): CA 54.919 54.919 54.382 0.537 RESID 61 (D): CB 41.006 41.006 41.625 -0.619 RESID 61 (D): H 8.107 8.107 7.724 0.383 RESID 62 (G): N 107.294 107.294 106.135 1.159 RESID 62 (G): C 175.018 175.018 175.552 -0.534 RESID 62 (G): CA 45.385 45.385 45.228 0.156 RESID 62 (G): H 7.625 7.625 7.441 0.184 RESID 63 (G): N 109.718 109.718 107.690 2.028 RESID 63 (G): C 173.393 173.393 173.034 0.359 RESID 63 (G): CA 45.737 45.737 44.775 0.962 RESID 63 (G): H 8.687 8.687 8.311 0.376 RESID 64 (L): N 119.332 119.332 118.812 0.520 RESID 64 (L): HA 4.718 4.718 4.790 -0.072 RESID 64 (L): C 175.357 175.357 174.481 0.876 RESID 64 (L): CA 53.937 53.937 54.161 -0.224 RESID 64 (L): CB 47.077 47.077 46.264 0.813 RESID 64 (L): H 7.034 7.034 7.258 -0.224 RESID 65 (D): N 121.569 121.569 123.839 -2.270 RESID 65 (D): HA 4.793 4.793 4.859 -0.066 RESID 65 (D): C 175.652 175.652 177.342 -1.690 RESID 65 (D): CA 52.877 52.877 54.015 -1.138 RESID 65 (D): CB 41.818 41.818 42.750 -0.932 RESID 65 (D): H 8.287 8.287 8.669 -0.382 RESID 66 (R): N 120.199 120.199 122.820 -2.621 RESID 66 (R): HA 3.755 3.755 4.141 -0.386 RESID 66 (R): C 177.271 177.271 177.851 -0.580 RESID 66 (R): CA 60.564 60.564 59.897 0.667 RESID 66 (R): CB 30.849 30.849 30.232 0.617 RESID 66 (R): H 8.860 8.860 8.809 0.051 RESID 67 (A): N 120.212 120.212 121.113 -0.901 RESID 67 (A): HA 4.084 4.084 4.193 -0.109 RESID 67 (A): C 181.015 181.015 179.629 1.386 RESID 67 (A): CA 55.176 55.176 54.811 0.365 RESID 67 (A): CB 17.841 17.841 17.983 -0.142 RESID 67 (A): H 8.339 8.339 8.586 -0.247 RESID 68 (A): N 122.433 122.433 121.438 0.995 RESID 68 (A): HA 4.155 4.155 4.193 -0.038 RESID 68 (A): C 180.071 180.071 179.498 0.573 RESID 68 (A): CA 54.950 54.950 54.616 0.334 RESID 68 (A): CB 19.247 19.247 18.270 0.977 RESID 68 (A): H 8.184 8.184 8.326 -0.142 RESID 69 (A): N 119.845 119.845 121.454 -1.609 RESID 69 (A): HA 3.832 3.832 3.905 -0.073 RESID 69 (A): C 178.826 178.826 179.736 -0.910 RESID 69 (A): CA 55.530 55.530 55.180 0.350 RESID 69 (A): CB 17.977 17.977 17.954 0.023 RESID 69 (A): H 8.511 8.511 8.560 -0.049 RESID 70 (Q): N 116.137 116.137 118.218 -2.081 RESID 70 (Q): HA 3.600 3.600 3.849 -0.249 RESID 70 (Q): C 177.832 177.832 178.486 -0.654 RESID 70 (Q): CA 60.050 60.050 58.779 1.271 RESID 70 (Q): CB 28.175 28.175 28.627 -0.452 RESID 70 (Q): H 8.528 8.528 8.288 0.240 RESID 71 (A): N 120.118 120.118 123.201 -3.083 RESID 71 (A): HA 4.063 4.063 4.002 0.061 RESID 71 (A): C 180.495 180.495 179.627 0.868 RESID 71 (A): CA 55.178 55.178 55.237 -0.059 RESID 71 (A): CB 17.896 17.896 18.499 -0.603 RESID 71 (A): H 7.625 7.625 7.802 -0.177 RESID 72 (L): N 117.959 117.959 119.208 -1.249 RESID 72 (L): HA 4.173 4.173 4.137 0.036 RESID 72 (L): C 180.674 180.674 179.584 1.090 RESID 72 (L): CA 57.554 57.554 57.406 0.148 RESID 72 (L): CB 42.767 42.767 41.343 1.424 RESID 72 (L): H 8.068 8.068 8.232 -0.164 RESID 73 (L): N 119.237 119.237 117.539 1.698 RESID 73 (L): HA 4.114 4.114 4.013 0.101 RESID 73 (L): C 177.691 177.691 178.523 -0.832 RESID 73 (L): CA 56.724 56.724 57.132 -0.408 RESID 73 (L): CB 42.589 42.589 41.843 0.746 RESID 73 (L): H 8.251 8.251 7.956 0.295 RESID 74 (A): N 120.421 120.421 118.030 2.391 RESID 74 (A): HA 4.288 4.288 4.325 -0.037 RESID 74 (A): C 178.222 178.222 177.798 0.424 RESID 74 (A): CA 52.861 52.861 52.205 0.656 RESID 74 (A): CB 19.198 19.198 19.394 -0.196 RESID 74 (A): H 7.765 7.765 7.706 0.059 RESID 75 (G): N 106.485 106.485 106.080 0.405 RESID 75 (G): C 174.299 174.299 174.248 0.051 RESID 75 (G): CA 45.787 45.787 45.145 0.642 RESID 75 (G): H 7.895 7.895 7.536 0.359 RESID 76 (R): N 119.703 119.703 118.490 1.213 RESID 76 (R): HA 4.502 4.502 4.769 -0.267 RESID 76 (R): C 175.750 175.750 175.000 0.750 RESID 76 (R): CA 55.407 55.407 53.740 1.667 RESID 76 (R): CB 31.303 31.303 32.701 -1.398 RESID 76 (R): H 8.110 8.110 8.249 -0.139 RESID 77 (T): N 116.771 116.771 113.585 3.186 RESID 77 (T): HA 4.582 4.582 4.470 0.113 RESID 77 (T): CA 59.920 59.920 60.048 -0.128 RESID 77 (T): CB 69.810 69.810 68.727 1.083 RESID 77 (T): H 8.181 8.181 8.295 -0.114 RESID 78 (P): HA 4.368 4.368 4.187 0.181 RESID 78 (P): C 176.366 176.366 176.948 -0.582 RESID 78 (P): CA 63.154 63.154 63.201 -0.047 RESID 78 (P): CB 32.108 32.108 32.059 0.049 RESID 79 (A): N 124.715 124.715 126.312 -1.597 RESID 79 (A): HA 4.246 4.246 4.294 -0.048 RESID 79 (A): C 177.314 177.314 176.727 0.587 RESID 79 (A): CA 52.398 52.398 52.106 0.292 RESID 79 (A): CB 19.306 19.306 19.327 -0.021 RESID 79 (A): H 8.417 8.417 8.230 0.187 RESID 80 (A): N 123.467 123.467 122.301 1.166 RESID 80 (A): HA 4.290 4.290 4.399 -0.109 RESID 80 (A): C 177.000 177.000 176.584 0.416 RESID 80 (A): CA 52.010 52.010 51.247 0.763 RESID 80 (A): CB 19.447 19.447 20.214 -0.767 RESID 80 (A): H 8.232 8.232 8.217 0.015 RESID 81 (A): N 125.029 125.029 124.065 0.964 RESID 81 (A): HA 4.562 4.562 4.563 -0.001 RESID 81 (A): CA 50.431 50.431 50.807 -0.376 RESID 81 (A): CB 19.480 19.480 18.907 0.573 RESID 81 (A): H 8.250 8.250 8.428 -0.178 RESID 82 (P): HA 4.412 4.412 4.470 -0.058 RESID 82 (P): C 176.531 176.531 176.137 0.394 RESID 82 (P): CA 62.998 62.998 62.721 0.277 RESID 82 (P): CB 32.083 32.083 30.397 1.686 RESID 83 (R): N 122.956 122.956 121.433 1.523 RESID 83 (R): HA 4.611 4.611 4.558 0.053 RESID 83 (R): CA 53.778 53.778 54.533 -0.755 RESID 83 (R): CB 30.242 30.242 29.172 1.070 RESID 83 (R): H 8.384 8.384 7.689 0.696 N HA C CA CB H RESID 3 (G): -1.832 ----- -1.265 -0.612 ----- -0.083 RESID 4 (S): -0.883 0.055 -0.328 -1.349 0.358 -0.457 RESID 5 (Y): 0.617 -0.139 1.875 1.501 -2.012 0.857 RESID 6 (T): 1.406 -0.088 0.324 0.774 0.616 0.851 RESID 7 (G): 1.236 ----- 0.674 0.439 ----- -0.465 RESID 8 (A): 1.760 -0.167 0.539 0.155 0.118 -0.293 RESID 9 (G): -0.114 ----- 0.559 0.401 ----- -0.449 RESID 10 (E): 1.314 0.048 ----- -0.454 0.299 -0.077 RESID 11 (P): ----- 0.045 0.676 0.733 -0.970 ----- RESID 12 (S): 2.045 0.059 -1.406 0.888 -0.093 0.073 RESID 13 (Q): -3.485 0.061 1.014 -0.736 0.500 -0.316 RESID 14 (A): 0.744 0.090 0.070 -0.712 0.578 0.424 RESID 15 (D): -0.137 0.048 -0.385 -1.387 0.103 0.401 RESID 16 (L): 2.012 0.121 -0.277 -0.274 0.072 0.175 RESID 17 (D): 0.353 -0.020 0.369 0.519 0.728 -0.012 RESID 18 (A): -0.737 -0.007 1.162 0.008 -0.267 0.339 RESID 19 (L): 2.312 -0.102 -0.183 1.077 0.132 0.453 RESID 20 (L): 0.257 -0.160 0.569 -0.092 -1.444 -0.132 RESID 21 (S): 1.533 0.006 -1.124 1.219 -0.273 -0.050 RESID 22 (A): 0.257 -0.112 1.434 0.725 -0.162 0.494 RESID 23 (V): 0.225 0.076 1.825 0.810 0.809 0.828 RESID 24 (R): 4.256 -0.162 -0.018 0.701 -0.274 0.499 RESID 25 (D): -1.373 ----- 0.110 1.296 -1.006 0.424 RESID 26 (N): -2.090 0.169 -0.530 0.226 0.763 -0.186 RESID 27 (R): 0.335 -0.056 0.036 0.857 0.531 0.288 RESID 28 (L): -0.203 -0.177 -0.210 0.173 1.259 -0.519 RESID 29 (S): 3.017 -0.179 -0.548 0.658 -0.696 0.521 RESID 30 (I): -2.315 -0.167 -0.621 0.928 0.146 0.135 RESID 31 (E): -1.285 -0.266 1.018 1.524 0.357 -0.043 RESID 32 (Q): 0.077 -0.150 0.853 0.510 1.248 -0.439 RESID 33 (A): 0.390 -0.256 -0.725 0.488 0.658 0.193 RESID 34 (V): -3.206 -0.258 0.803 -0.215 -0.008 0.675 RESID 35 (T): -0.492 -0.065 0.387 -0.004 0.106 -0.162 RESID 36 (L): 2.876 -0.096 -0.105 0.558 0.119 0.111 RESID 37 (L): -0.849 0.078 -0.068 -1.319 0.084 -0.237 RESID 38 (T): -1.089 0.101 ----- -0.347 0.775 0.132 RESID 39 (P): ----- -0.051 -0.809 0.855 -0.334 ----- RESID 40 (R): -0.660 0.010 -0.486 -1.263 0.249 -0.071 RESID 41 (R): 2.828 -0.121 0.706 0.729 0.424 0.552 RESID 42 (G): 1.397 ----- ----- 0.107 ----- 0.828 RESID 44 (G): ----- ----- 0.565 ----- ----- ----- RESID 45 (S): -2.775 -0.112 0.364 1.175 -0.526 -0.032 RESID 46 (G): 1.897 ----- 0.234 1.188 ----- 0.051 RESID 47 (G): 0.484 ----- -0.273 ----- ----- -0.128 RESID 48 (G): -0.392 ----- 0.153 ----- ----- 0.443 RESID 49 (S): 0.091 0.203 -0.302 0.573 0.429 0.007 RESID 50 (M): 2.872 0.299 0.799 0.372 2.335 -0.059 RESID 51 (D): 3.124 0.067 -0.990 -0.544 -1.234 0.496 RESID 52 (A): -6.009 -0.157 -0.682 0.503 -0.222 -0.174 RESID 53 (K): -1.440 -0.426 0.482 0.991 0.310 0.145 RESID 54 (E): 4.121 -0.073 -0.352 0.609 0.225 -0.419 RESID 55 (I): -1.333 -0.302 -0.173 -0.054 0.843 0.084 RESID 56 (L): -3.659 -0.132 -0.983 -0.104 2.623 -0.073 RESID 57 (T): 1.255 -0.160 -1.378 0.570 0.361 -0.246 RESID 58 (R): -0.479 0.200 0.983 -0.303 0.388 0.036 RESID 59 (F): -1.955 0.274 0.557 -0.576 0.011 -0.103 RESID 60 (K): 5.475 -0.326 -0.291 0.774 0.242 0.389 RESID 61 (D): -0.585 0.064 0.455 0.537 -0.619 0.383 RESID 62 (G): 1.159 ----- -0.534 0.156 ----- 0.184 RESID 63 (G): 2.028 ----- 0.359 0.962 ----- 0.376 RESID 64 (L): 0.520 -0.072 0.876 -0.224 0.813 -0.224 RESID 65 (D): -2.270 -0.066 -1.690 -1.138 -0.932 -0.382 RESID 66 (R): -2.621 -0.386 -0.580 0.667 0.617 0.051 RESID 67 (A): -0.901 -0.109 1.386 0.365 -0.142 -0.247 RESID 68 (A): 0.995 -0.038 0.573 0.334 0.977 -0.142 RESID 69 (A): -1.609 -0.073 -0.910 0.350 0.023 -0.049 RESID 70 (Q): -2.081 -0.249 -0.654 1.271 -0.452 0.240 RESID 71 (A): -3.083 0.061 0.868 -0.059 -0.603 -0.177 RESID 72 (L): -1.249 0.036 1.090 0.148 1.424 -0.164 RESID 73 (L): 1.698 0.101 -0.832 -0.408 0.746 0.295 RESID 74 (A): 2.391 -0.037 0.424 0.656 -0.196 0.059 RESID 75 (G): 0.405 ----- 0.051 0.642 ----- 0.359 RESID 76 (R): 1.213 -0.267 0.750 1.667 -1.398 -0.139 RESID 77 (T): 3.186 0.113 ----- -0.128 1.083 -0.114 RESID 78 (P): ----- 0.181 -0.582 -0.047 0.049 ----- RESID 79 (A): -1.597 -0.048 0.587 0.292 -0.021 0.187 RESID 80 (A): 1.166 -0.109 0.416 0.763 -0.767 0.015 RESID 81 (A): 0.964 -0.001 ----- -0.376 0.573 -0.178 RESID 82 (P): ----- -0.058 0.394 0.277 1.686 ----- RESID 83 (R): 1.523 0.053 ----- -0.755 1.070 0.696 DATA CS_STAT_INFO N RMS: 2.050 ppm Count: 75 Average Difference: -0.174 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 85 Average Difference: 0.025 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.780 ppm Count: 75 Average Difference: -0.112 +/- 0.777 ppm DATA CS_STAT_INFO CA RMS: 0.753 ppm Count: 78 Average Difference: -0.286 +/- 0.702 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 70 Average Difference: -0.185 +/- 0.803 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 75 Average Difference: -0.089 +/- 0.343 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.520 -0.048 RESID 2 (P): C 177.459 177.459 176.897 0.562 RESID 2 (P): CA 63.574 63.574 62.848 0.726 RESID 2 (P): CB 32.146 32.146 32.337 -0.191 RESID 3 (G): N 109.882 109.882 110.018 -0.136 RESID 3 (G): C 174.103 174.103 173.489 0.614 RESID 3 (G): CA 45.272 45.272 44.264 1.008 RESID 3 (G): H 8.645 8.645 8.269 0.376 RESID 4 (S): N 115.534 115.534 115.090 0.444 RESID 4 (S): HA 4.438 4.438 4.513 -0.075 RESID 4 (S): C 174.137 174.137 173.143 0.994 RESID 4 (S): CA 58.319 58.319 57.869 0.450 RESID 4 (S): CB 63.864 63.864 64.198 -0.334 RESID 4 (S): H 8.127 8.127 7.821 0.306 RESID 5 (Y): N 122.533 122.533 123.499 -0.966 RESID 5 (Y): HA 4.670 4.670 4.756 -0.086 RESID 5 (Y): C 176.109 176.109 175.646 0.463 RESID 5 (Y): CA 58.115 58.115 58.079 0.036 RESID 5 (Y): CB 38.855 38.855 39.486 -0.631 RESID 5 (Y): H 8.349 8.349 8.549 -0.200 RESID 6 (T): N 116.290 116.290 118.593 -2.303 RESID 6 (T): HA 4.305 4.305 4.689 -0.384 RESID 6 (T): C 174.899 174.899 174.536 0.363 RESID 6 (T): CA 61.743 61.743 61.973 -0.230 RESID 6 (T): CB 69.859 69.859 70.520 -0.661 RESID 6 (T): H 8.177 8.177 8.207 -0.030 RESID 7 (G): N 110.576 110.576 111.745 -1.169 RESID 7 (G): C 173.596 173.596 173.604 -0.008 RESID 7 (G): CA 45.347 45.347 44.575 0.772 RESID 7 (G): H 7.646 7.646 8.397 -0.751 RESID 8 (A): N 123.499 123.499 122.909 0.590 RESID 8 (A): HA 4.355 4.355 4.363 -0.008 RESID 8 (A): C 178.119 178.119 178.263 -0.144 RESID 8 (A): CA 52.547 52.547 51.852 0.695 RESID 8 (A): CB 19.387 19.387 19.691 -0.304 RESID 8 (A): H 8.171 8.171 8.472 -0.301 RESID 9 (G): N 108.467 108.467 109.243 -0.776 RESID 9 (G): C 173.664 173.664 173.708 -0.044 RESID 9 (G): CA 45.129 45.129 45.065 0.064 RESID 9 (G): H 8.398 8.398 8.535 -0.137 RESID 10 (E): N 121.535 121.535 123.646 -2.111 RESID 10 (E): HA 4.598 4.598 4.612 -0.015 RESID 10 (E): CA 54.252 54.252 53.606 0.646 RESID 10 (E): CB 29.959 29.959 31.723 -1.764 RESID 10 (E): H 8.230 8.230 8.307 -0.077 RESID 11 (P): HA 4.454 4.454 4.498 -0.044 RESID 11 (P): C 176.799 176.799 176.147 0.652 RESID 11 (P): CA 63.302 63.302 62.642 0.660 RESID 11 (P): CB 32.024 32.024 32.758 -0.734 RESID 12 (S): N 117.122 117.122 116.176 0.946 RESID 12 (S): HA 4.469 4.469 4.464 0.005 RESID 12 (S): C 174.904 174.904 176.536 -1.632 RESID 12 (S): CA 57.876 57.876 57.123 0.752 RESID 12 (S): CB 64.624 64.624 64.522 0.102 RESID 12 (S): H 8.721 8.721 8.817 -0.096 RESID 13 (Q): N 121.678 121.678 125.186 -3.508 RESID 13 (Q): HA 4.120 4.120 4.051 0.069 RESID 13 (Q): C 178.113 178.113 177.039 1.074 RESID 13 (Q): CA 57.857 57.857 58.599 -0.742 RESID 13 (Q): CB 28.742 28.742 28.289 0.453 RESID 13 (Q): H 8.660 8.660 8.988 -0.328 RESID 14 (A): N 122.557 122.557 121.917 0.640 RESID 14 (A): HA 4.208 4.208 4.144 0.064 RESID 14 (A): C 179.168 179.168 178.983 0.185 RESID 14 (A): CA 54.063 54.063 54.837 -0.774 RESID 14 (A): CB 18.974 18.974 18.388 0.586 RESID 14 (A): H 8.251 8.251 7.772 0.479 RESID 15 (D): N 120.191 120.191 120.533 -0.342 RESID 15 (D): HA 4.495 4.495 4.396 0.099 RESID 15 (D): C 178.121 178.121 178.556 -0.435 RESID 15 (D): CA 55.503 55.503 57.187 -1.684 RESID 15 (D): CB 40.585 40.585 40.332 0.253 RESID 15 (D): H 8.049 8.049 7.512 0.537 RESID 16 (L): N 122.661 122.661 120.386 2.275 RESID 16 (L): HA 4.003 4.003 3.889 0.114 RESID 16 (L): C 178.320 178.320 178.568 -0.248 RESID 16 (L): CA 57.735 57.735 57.992 -0.257 RESID 16 (L): CB 41.917 41.917 41.856 0.061 RESID 16 (L): H 8.258 8.258 8.041 0.217 RESID 17 (D): N 119.364 119.364 118.762 0.602 RESID 17 (D): HA 4.243 4.243 4.194 0.049 RESID 17 (D): C 178.534 178.534 177.759 0.775 RESID 17 (D): CA 58.094 58.094 57.407 0.688 RESID 17 (D): CB 41.455 41.455 40.813 0.642 RESID 17 (D): H 8.299 8.299 8.118 0.181 RESID 18 (A): N 121.057 121.057 121.829 -0.772 RESID 18 (A): HA 4.125 4.125 4.166 -0.041 RESID 18 (A): C 180.942 180.942 179.576 1.366 RESID 18 (A): CA 54.947 54.947 55.014 -0.067 RESID 18 (A): CB 18.217 18.217 18.483 -0.266 RESID 18 (A): H 7.851 7.851 7.619 0.232 RESID 19 (L): N 122.159 122.159 119.613 2.546 RESID 19 (L): HA 3.975 3.975 4.054 -0.079 RESID 19 (L): C 178.447 178.447 178.718 -0.271 RESID 19 (L): CA 58.814 58.814 57.618 1.196 RESID 19 (L): CB 42.373 42.373 42.214 0.159 RESID 19 (L): H 7.941 7.941 7.575 0.366 RESID 20 (L): N 119.065 119.065 119.274 -0.209 RESID 20 (L): HA 3.710 3.710 3.850 -0.140 RESID 20 (L): C 179.763 179.763 179.049 0.714 RESID 20 (L): CA 58.397 58.397 58.250 0.147 RESID 20 (L): CB 39.866 39.866 41.369 -1.503 RESID 20 (L): H 8.454 8.454 8.595 -0.141 RESID 21 (S): N 115.603 115.603 114.782 0.821 RESID 21 (S): HA 4.199 4.199 4.117 0.082 RESID 21 (S): C 175.002 175.002 176.045 -1.043 RESID 21 (S): CA 62.502 62.502 61.529 0.973 RESID 21 (S): CB 62.806 62.806 63.065 -0.259 RESID 21 (S): H 8.248 8.248 8.105 0.143 RESID 22 (A): N 123.437 123.437 124.146 -0.709 RESID 22 (A): HA 4.066 4.066 4.206 -0.140 RESID 22 (A): C 180.273 180.273 178.838 1.435 RESID 22 (A): CA 55.487 55.487 54.962 0.525 RESID 22 (A): CB 18.231 18.231 18.355 -0.124 RESID 22 (A): H 7.982 7.982 7.641 0.341 RESID 23 (V): N 119.580 119.580 118.803 0.777 RESID 23 (V): HA 4.233 4.233 4.135 0.098 RESID 23 (V): C 180.144 180.144 178.357 1.787 RESID 23 (V): CA 65.474 65.474 64.438 1.036 RESID 23 (V): CB 32.211 32.211 31.897 0.314 RESID 23 (V): H 8.382 8.382 7.794 0.588 RESID 24 (R): N 122.585 122.585 121.075 1.510 RESID 24 (R): HA 3.921 3.921 4.135 -0.214 RESID 24 (R): C 177.169 177.169 177.590 -0.421 RESID 24 (R): CA 59.514 59.514 58.418 1.096 RESID 24 (R): CB 29.895 29.895 30.165 -0.270 RESID 24 (R): H 8.589 8.589 8.419 0.170 RESID 25 (D): N 115.538 115.538 117.101 -1.563 RESID 25 (D): C 175.579 175.579 175.496 0.083 RESID 25 (D): CA 54.353 54.353 53.450 0.903 RESID 25 (D): CB 40.715 40.715 40.713 0.002 RESID 25 (D): H 8.083 8.083 7.874 0.209 RESID 26 (N): N 113.668 113.668 114.866 -1.198 RESID 26 (N): HA 4.492 4.492 4.396 0.096 RESID 26 (N): C 174.953 174.953 175.775 -0.822 RESID 26 (N): CA 55.223 55.223 54.433 0.790 RESID 26 (N): CB 37.451 37.451 37.634 -0.183 RESID 26 (N): H 7.860 7.860 7.776 0.084 RESID 27 (R): N 117.078 117.078 116.471 0.607 RESID 27 (R): HA 4.303 4.303 4.321 -0.018 RESID 27 (R): C 176.011 176.011 176.526 -0.515 RESID 27 (R): CA 57.582 57.582 56.485 1.097 RESID 27 (R): CB 31.374 31.374 31.002 0.372 RESID 27 (R): H 8.700 8.700 8.368 0.332 RESID 28 (L): N 119.538 119.538 121.415 -1.877 RESID 28 (L): HA 4.626 4.626 4.623 0.003 RESID 28 (L): C 175.563 175.563 175.738 -0.175 RESID 28 (L): CA 53.403 53.403 53.194 0.209 RESID 28 (L): CB 46.720 46.720 44.139 2.580 RESID 28 (L): H 7.101 7.101 7.788 -0.687 RESID 29 (S): N 119.714 119.714 120.114 -0.400 RESID 29 (S): HA 4.512 4.512 4.648 -0.136 RESID 29 (S): C 174.769 174.769 175.875 -1.106 RESID 29 (S): CA 56.883 56.883 57.073 -0.190 RESID 29 (S): CB 65.067 65.067 64.955 0.112 RESID 29 (S): H 8.885 8.885 8.546 0.339 RESID 30 (I): N 121.990 121.990 124.557 -2.567 RESID 30 (I): HA 3.564 3.564 3.721 -0.157 RESID 30 (I): C 177.419 177.419 177.995 -0.576 RESID 30 (I): CA 65.706 65.706 64.759 0.947 RESID 30 (I): CB 37.132 37.132 37.263 -0.131 RESID 30 (I): H 8.953 8.953 8.851 0.102 RESID 31 (E): N 117.222 117.222 118.174 -0.952 RESID 31 (E): HA 3.863 3.863 3.985 -0.122 RESID 31 (E): C 179.559 179.559 178.664 0.895 RESID 31 (E): CA 60.514 60.514 59.153 1.361 RESID 31 (E): CB 29.046 29.046 29.117 -0.071 RESID 31 (E): H 8.669 8.669 8.745 -0.076 RESID 32 (Q): N 118.595 118.595 119.076 -0.481 RESID 32 (Q): HA 4.045 4.045 4.157 -0.112 RESID 32 (Q): C 179.113 179.113 178.234 0.879 RESID 32 (Q): CA 58.501 58.501 58.297 0.204 RESID 32 (Q): CB 29.286 29.286 28.096 1.190 RESID 32 (Q): H 7.949 7.949 8.253 -0.304 RESID 33 (A): N 123.062 123.062 122.337 0.725 RESID 33 (A): HA 3.913 3.913 4.114 -0.201 RESID 33 (A): C 178.918 178.918 180.018 -1.100 RESID 33 (A): CA 55.538 55.538 55.106 0.432 RESID 33 (A): CB 19.146 19.146 18.215 0.930 RESID 33 (A): H 8.520 8.520 8.513 0.007 RESID 34 (V): N 115.551 115.551 118.186 -2.635 RESID 34 (V): HA 3.383 3.383 3.778 -0.395 RESID 34 (V): C 179.013 179.013 177.733 1.280 RESID 34 (V): CA 67.031 67.031 66.279 0.752 RESID 34 (V): CB 31.575 31.575 31.055 0.520 RESID 34 (V): H 8.469 8.469 7.510 0.959 RESID 35 (T): N 114.806 114.806 116.410 -1.604 RESID 35 (T): HA 4.012 4.012 4.347 -0.335 RESID 35 (T): C 176.151 176.151 176.669 -0.518 RESID 35 (T): CA 65.944 65.944 66.081 -0.137 RESID 35 (T): CB 68.902 68.902 68.662 0.240 RESID 35 (T): H 7.598 7.598 8.101 -0.503 RESID 36 (L): N 120.922 120.922 120.306 0.616 RESID 36 (L): HA 4.183 4.183 4.166 0.017 RESID 36 (L): C 177.940 177.940 178.040 -0.100 RESID 36 (L): CA 56.610 56.610 56.853 -0.243 RESID 36 (L): CB 42.277 42.277 42.072 0.205 RESID 36 (L): H 7.516 7.516 8.093 -0.577 RESID 37 (L): N 118.066 118.066 119.671 -1.605 RESID 37 (L): HA 4.337 4.337 4.210 0.127 RESID 37 (L): C 177.013 177.013 176.898 0.115 RESID 37 (L): CA 54.877 54.877 56.900 -2.023 RESID 37 (L): CB 43.021 43.021 43.484 -0.463 RESID 37 (L): H 7.444 7.444 7.397 0.047 RESID 38 (T): N 116.689 116.689 113.605 3.084 RESID 38 (T): HA 4.469 4.469 4.754 -0.285 RESID 38 (T): CA 61.736 61.736 59.687 2.049 RESID 38 (T): CB 69.544 69.544 70.376 -0.832 RESID 38 (T): H 7.925 7.925 8.033 -0.108 RESID 39 (P): HA 4.473 4.473 4.351 0.122 RESID 39 (P): C 177.055 177.055 176.409 0.646 RESID 39 (P): CA 63.505 63.505 62.873 0.632 RESID 39 (P): CB 32.140 32.140 31.093 1.047 RESID 40 (R): N 120.701 120.701 123.813 -3.112 RESID 40 (R): HA 4.307 4.307 4.371 -0.064 RESID 40 (R): C 176.527 176.527 176.452 0.075 RESID 40 (R): CA 56.307 56.307 56.298 0.009 RESID 40 (R): CB 30.797 30.797 30.834 -0.037 RESID 40 (R): H 8.384 8.384 8.159 0.225 RESID 41 (R): N 121.467 121.467 121.867 -0.400 RESID 41 (R): HA 4.381 4.381 4.412 -0.031 RESID 41 (R): C 176.791 176.791 176.952 -0.161 RESID 41 (R): CA 56.227 56.227 55.543 0.684 RESID 41 (R): CB 30.869 30.869 30.299 0.570 RESID 41 (R): H 8.367 8.367 8.761 -0.394 RESID 42 (G): N 110.418 110.418 109.524 0.894 RESID 42 (G): CA 45.347 45.347 44.976 0.371 RESID 42 (G): H 8.538 8.538 7.822 0.716 RESID 44 (G): C 174.487 174.487 174.216 0.271 RESID 45 (S): N 115.788 115.788 117.551 -1.763 RESID 45 (S): HA 4.515 4.515 4.529 -0.014 RESID 45 (S): C 175.337 175.337 174.402 0.935 RESID 45 (S): CA 58.590 58.590 58.687 -0.097 RESID 45 (S): CB 63.920 63.920 63.516 0.404 RESID 45 (S): H 8.422 8.422 8.338 0.084 RESID 46 (G): N 111.003 111.003 111.005 -0.002 RESID 46 (G): C 174.837 174.837 172.832 2.005 RESID 46 (G): CA 45.497 45.497 45.198 0.299 RESID 46 (G): H 8.600 8.600 8.237 0.363 RESID 47 (G): N 108.933 108.933 106.971 1.962 RESID 47 (G): C 174.864 174.864 172.775 2.089 RESID 47 (G): H 8.398 8.398 8.404 -0.006 RESID 48 (G): N 108.905 108.905 107.134 1.771 RESID 48 (G): C 174.496 174.496 173.549 0.947 RESID 48 (G): H 8.418 8.418 8.088 0.330 RESID 49 (S): N 115.575 115.575 117.613 -2.038 RESID 49 (S): HA 4.439 4.439 4.550 -0.111 RESID 49 (S): C 174.539 174.539 175.497 -0.958 RESID 49 (S): CA 58.826 58.826 59.201 -0.375 RESID 49 (S): CB 64.100 64.100 63.537 0.563 RESID 49 (S): H 8.292 8.292 8.497 -0.205 RESID 50 (M): N 121.907 121.907 120.390 1.517 RESID 50 (M): HA 4.445 4.445 3.955 0.490 RESID 50 (M): C 175.456 175.456 175.109 0.347 RESID 50 (M): CA 55.951 55.951 56.303 -0.352 RESID 50 (M): CB 33.967 33.967 29.989 3.978 RESID 50 (M): H 8.310 8.310 9.235 -0.925 RESID 51 (D): N 122.904 122.904 119.645 3.259 RESID 51 (D): HA 4.641 4.641 4.552 0.089 RESID 51 (D): C 176.239 176.239 176.999 -0.760 RESID 51 (D): CA 53.511 53.511 53.883 -0.372 RESID 51 (D): CB 41.513 41.513 43.050 -1.536 RESID 51 (D): H 8.506 8.506 7.627 0.879 RESID 52 (A): N 123.354 123.354 128.270 -4.916 RESID 52 (A): HA 3.846 3.846 4.005 -0.159 RESID 52 (A): C 178.517 178.517 179.438 -0.921 RESID 52 (A): CA 55.598 55.598 55.047 0.551 RESID 52 (A): CB 18.617 18.617 18.711 -0.094 RESID 52 (A): H 8.506 8.506 8.712 -0.206 RESID 53 (K): N 117.034 117.034 118.503 -1.469 RESID 53 (K): HA 3.598 3.598 4.002 -0.404 RESID 53 (K): C 179.171 179.171 178.692 0.479 RESID 53 (K): CA 60.402 60.402 59.602 0.800 RESID 53 (K): CB 32.058 32.058 32.151 -0.093 RESID 53 (K): H 8.407 8.407 8.566 -0.159 RESID 54 (E): N 123.212 123.212 119.870 3.342 RESID 54 (E): HA 4.073 4.073 4.130 -0.057 RESID 54 (E): C 178.526 178.526 179.060 -0.534 RESID 54 (E): CA 59.744 59.744 59.319 0.425 RESID 54 (E): CB 29.338 29.338 29.440 -0.102 RESID 54 (E): H 8.005 8.005 8.126 -0.121 RESID 55 (I): N 119.567 119.567 121.170 -1.603 RESID 55 (I): HA 3.429 3.429 3.729 -0.300 RESID 55 (I): C 177.999 177.999 178.251 -0.252 RESID 55 (I): CA 65.612 65.612 65.586 0.026 RESID 55 (I): CB 38.711 38.711 37.840 0.871 RESID 55 (I): H 8.088 8.088 8.518 -0.430 RESID 56 (L): N 116.646 116.646 120.691 -4.045 RESID 56 (L): HA 4.004 4.004 4.109 -0.105 RESID 56 (L): C 178.636 178.636 179.397 -0.761 RESID 56 (L): CA 58.064 58.064 58.539 -0.475 RESID 56 (L): CB 42.944 42.944 40.551 2.393 RESID 56 (L): H 8.477 8.477 8.364 0.113 RESID 57 (T): N 117.148 117.148 115.991 1.157 RESID 57 (T): HA 3.833 3.833 4.010 -0.176 RESID 57 (T): C 175.836 175.836 176.874 -1.038 RESID 57 (T): CA 67.615 67.615 67.145 0.470 RESID 57 (T): CB 68.860 68.860 68.491 0.369 RESID 57 (T): H 8.260 8.260 8.305 -0.045 RESID 58 (R): N 120.818 120.818 121.982 -1.164 RESID 58 (R): HA 4.248 4.248 4.006 0.242 RESID 58 (R): C 179.476 179.476 178.265 1.211 RESID 58 (R): CA 59.275 59.275 59.837 -0.562 RESID 58 (R): CB 30.548 30.548 30.110 0.438 RESID 58 (R): H 8.202 8.202 8.555 -0.353 RESID 59 (F): N 119.668 119.668 121.143 -1.475 RESID 59 (F): HA 4.748 4.748 4.469 0.279 RESID 59 (F): C 178.260 178.260 177.270 0.990 RESID 59 (F): CA 60.277 60.277 60.431 -0.154 RESID 59 (F): CB 39.220 39.220 39.333 -0.112 RESID 59 (F): H 8.615 8.615 8.384 0.231 RESID 60 (K): N 123.687 123.687 117.690 5.997 RESID 60 (K): HA 3.487 3.487 3.806 -0.319 RESID 60 (K): C 177.801 177.801 178.122 -0.321 RESID 60 (K): CA 59.825 59.825 58.691 1.134 RESID 60 (K): CB 32.416 32.416 32.265 0.151 RESID 60 (K): H 8.800 8.800 8.260 0.540 RESID 61 (D): N 116.083 116.083 116.834 -0.751 RESID 61 (D): HA 4.593 4.593 4.514 0.079 RESID 61 (D): C 177.052 177.052 176.604 0.448 RESID 61 (D): CA 54.919 54.919 54.612 0.307 RESID 61 (D): CB 41.006 41.006 41.655 -0.649 RESID 61 (D): H 8.107 8.107 7.873 0.234 RESID 62 (G): N 107.294 107.294 106.048 1.246 RESID 62 (G): C 175.018 175.018 175.660 -0.642 RESID 62 (G): CA 45.385 45.385 45.039 0.346 RESID 62 (G): H 7.625 7.625 7.450 0.175 RESID 63 (G): N 109.718 109.718 107.962 1.756 RESID 63 (G): C 173.393 173.393 174.150 -0.757 RESID 63 (G): CA 45.737 45.737 44.920 0.817 RESID 63 (G): H 8.687 8.687 8.193 0.494 RESID 64 (L): N 119.332 119.332 120.644 -1.312 RESID 64 (L): HA 4.718 4.718 4.692 0.026 RESID 64 (L): C 175.357 175.357 175.446 -0.089 RESID 64 (L): CA 53.937 53.937 54.189 -0.252 RESID 64 (L): CB 47.077 47.077 45.271 1.806 RESID 64 (L): H 7.034 7.034 7.235 -0.201 RESID 65 (D): N 121.569 121.569 125.273 -3.704 RESID 65 (D): HA 4.793 4.793 4.846 -0.053 RESID 65 (D): C 175.652 175.652 177.395 -1.743 RESID 65 (D): CA 52.877 52.877 54.514 -1.637 RESID 65 (D): CB 41.818 41.818 42.803 -0.985 RESID 65 (D): H 8.287 8.287 8.674 -0.387 RESID 66 (R): N 120.199 120.199 123.175 -2.976 RESID 66 (R): HA 3.755 3.755 3.927 -0.172 RESID 66 (R): C 177.271 177.271 177.900 -0.629 RESID 66 (R): CA 60.564 60.564 60.055 0.509 RESID 66 (R): CB 30.849 30.849 30.307 0.542 RESID 66 (R): H 8.860 8.860 8.958 -0.098 RESID 67 (A): N 120.212 120.212 120.386 -0.174 RESID 67 (A): HA 4.084 4.084 4.346 -0.262 RESID 67 (A): C 181.015 181.015 179.744 1.271 RESID 67 (A): CA 55.176 55.176 54.975 0.201 RESID 67 (A): CB 17.841 17.841 18.152 -0.311 RESID 67 (A): H 8.339 8.339 8.495 -0.156 RESID 68 (A): N 122.433 122.433 120.928 1.505 RESID 68 (A): HA 4.155 4.155 4.147 0.008 RESID 68 (A): C 180.071 180.071 179.457 0.614 RESID 68 (A): CA 54.950 54.950 54.420 0.530 RESID 68 (A): CB 19.247 19.247 18.248 0.999 RESID 68 (A): H 8.184 8.184 7.605 0.579 RESID 69 (A): N 119.845 119.845 121.566 -1.721 RESID 69 (A): HA 3.832 3.832 3.878 -0.046 RESID 69 (A): C 178.826 178.826 179.730 -0.904 RESID 69 (A): CA 55.530 55.530 55.160 0.370 RESID 69 (A): CB 17.977 17.977 17.914 0.063 RESID 69 (A): H 8.511 8.511 8.509 0.002 RESID 70 (Q): N 116.137 116.137 118.166 -2.029 RESID 70 (Q): HA 3.600 3.600 3.817 -0.217 RESID 70 (Q): C 177.832 177.832 178.509 -0.677 RESID 70 (Q): CA 60.050 60.050 58.985 1.065 RESID 70 (Q): CB 28.175 28.175 28.561 -0.386 RESID 70 (Q): H 8.528 8.528 8.370 0.158 RESID 71 (A): N 120.118 120.118 122.774 -2.656 RESID 71 (A): HA 4.063 4.063 3.991 0.072 RESID 71 (A): C 180.495 180.495 179.363 1.132 RESID 71 (A): CA 55.178 55.178 55.197 -0.019 RESID 71 (A): CB 17.896 17.896 18.593 -0.697 RESID 71 (A): H 7.625 7.625 7.699 -0.074 RESID 72 (L): N 117.959 117.959 118.797 -0.838 RESID 72 (L): HA 4.173 4.173 4.171 0.002 RESID 72 (L): C 180.674 180.674 179.584 1.090 RESID 72 (L): CA 57.554 57.554 57.343 0.211 RESID 72 (L): CB 42.767 42.767 41.548 1.219 RESID 72 (L): H 8.068 8.068 8.183 -0.115 RESID 73 (L): N 119.237 119.237 117.658 1.579 RESID 73 (L): HA 4.114 4.114 3.980 0.134 RESID 73 (L): C 177.691 177.691 178.486 -0.795 RESID 73 (L): CA 56.724 56.724 57.010 -0.285 RESID 73 (L): CB 42.589 42.589 41.761 0.828 RESID 73 (L): H 8.251 8.251 8.088 0.163 RESID 74 (A): N 120.421 120.421 118.370 2.051 RESID 74 (A): HA 4.288 4.288 4.288 0.000 RESID 74 (A): C 178.222 178.222 177.932 0.290 RESID 74 (A): CA 52.861 52.861 52.298 0.563 RESID 74 (A): CB 19.198 19.198 19.317 -0.119 RESID 74 (A): H 7.765 7.765 7.728 0.037 RESID 75 (G): N 106.485 106.485 106.864 -0.379 RESID 75 (G): C 174.299 174.299 174.404 -0.105 RESID 75 (G): CA 45.787 45.787 45.176 0.611 RESID 75 (G): H 7.895 7.895 7.647 0.248 RESID 76 (R): N 119.703 119.703 121.273 -1.570 RESID 76 (R): HA 4.502 4.502 4.568 -0.066 RESID 76 (R): C 175.750 175.750 175.679 0.071 RESID 76 (R): CA 55.407 55.407 55.348 0.059 RESID 76 (R): CB 31.303 31.303 32.086 -0.782 RESID 76 (R): H 8.110 8.110 7.928 0.182 RESID 77 (T): N 116.771 116.771 116.038 0.733 RESID 77 (T): HA 4.582 4.582 4.533 0.049 RESID 77 (T): CA 59.920 59.920 60.227 -0.308 RESID 77 (T): CB 69.810 69.810 68.565 1.245 RESID 77 (T): H 8.181 8.181 8.268 -0.087 RESID 78 (P): HA 4.368 4.368 4.357 0.011 RESID 78 (P): C 176.366 176.366 176.196 0.170 RESID 78 (P): CA 63.154 63.154 62.931 0.223 RESID 78 (P): CB 32.108 32.108 32.149 -0.041 RESID 79 (A): N 124.715 124.715 122.532 2.183 RESID 79 (A): HA 4.246 4.246 4.549 -0.303 RESID 79 (A): C 177.314 177.314 176.317 0.997 RESID 79 (A): CA 52.398 52.398 51.410 0.988 RESID 79 (A): CB 19.306 19.306 20.456 -1.150 RESID 79 (A): H 8.417 8.417 7.996 0.421 RESID 80 (A): N 123.467 123.467 123.162 0.305 RESID 80 (A): HA 4.290 4.290 4.461 -0.171 RESID 80 (A): C 177.000 177.000 176.389 0.611 RESID 80 (A): CA 52.010 52.010 52.275 -0.265 RESID 80 (A): CB 19.447 19.447 19.470 -0.023 RESID 80 (A): H 8.232 8.232 8.539 -0.307 RESID 81 (A): N 125.029 125.029 123.550 1.479 RESID 81 (A): HA 4.562 4.562 4.725 -0.163 RESID 81 (A): CA 50.431 50.431 50.292 0.139 RESID 81 (A): CB 19.480 19.480 19.461 0.019 RESID 81 (A): H 8.250 8.250 8.296 -0.046 RESID 82 (P): HA 4.412 4.412 4.558 -0.146 RESID 82 (P): C 176.531 176.531 175.661 0.870 RESID 82 (P): CA 62.998 62.998 63.027 -0.029 RESID 82 (P): CB 32.083 32.083 30.604 1.480 RESID 83 (R): N 122.956 122.956 123.214 -0.258 RESID 83 (R): HA 4.611 4.611 4.694 -0.083 RESID 83 (R): CA 53.778 53.778 53.440 0.338 RESID 83 (R): CB 30.242 30.242 32.584 -2.342 RESID 83 (R): H 8.384 8.384 7.848 0.536 N HA C CA CB H RESID 3 (G): -0.136 ----- 0.614 1.008 ----- 0.376 RESID 4 (S): 0.444 -0.075 0.994 0.450 -0.334 0.306 RESID 5 (Y): -0.966 -0.086 0.463 0.036 -0.631 -0.200 RESID 6 (T): -2.303 -0.384 0.363 -0.230 -0.661 -0.030 RESID 7 (G): -1.169 ----- -0.008 0.772 ----- -0.751 RESID 8 (A): 0.590 -0.008 -0.144 0.695 -0.304 -0.301 RESID 9 (G): -0.776 ----- -0.044 0.064 ----- -0.137 RESID 10 (E): -2.111 -0.015 ----- 0.646 -1.764 -0.077 RESID 11 (P): ----- -0.044 0.652 0.660 -0.734 ----- RESID 12 (S): 0.946 0.005 -1.632 0.752 0.102 -0.096 RESID 13 (Q): -3.508 0.069 1.074 -0.742 0.453 -0.328 RESID 14 (A): 0.640 0.064 0.185 -0.774 0.586 0.479 RESID 15 (D): -0.342 0.099 -0.435 -1.684 0.253 0.537 RESID 16 (L): 2.275 0.114 -0.248 -0.257 0.061 0.217 RESID 17 (D): 0.602 0.049 0.775 0.688 0.642 0.181 RESID 18 (A): -0.772 -0.041 1.366 -0.067 -0.266 0.232 RESID 19 (L): 2.546 -0.079 -0.271 1.196 0.159 0.366 RESID 20 (L): -0.209 -0.140 0.714 0.147 -1.503 -0.141 RESID 21 (S): 0.821 0.082 -1.043 0.973 -0.259 0.143 RESID 22 (A): -0.709 -0.140 1.435 0.525 -0.124 0.341 RESID 23 (V): 0.777 0.098 1.787 1.036 0.314 0.588 RESID 24 (R): 1.510 -0.214 -0.421 1.096 -0.270 0.170 RESID 25 (D): -1.563 ----- 0.083 0.903 0.002 0.209 RESID 26 (N): -1.198 0.096 -0.822 0.790 -0.183 0.084 RESID 27 (R): 0.607 -0.018 -0.515 1.097 0.372 0.332 RESID 28 (L): -1.877 0.003 -0.175 0.209 2.580 -0.687 RESID 29 (S): -0.400 -0.136 -1.106 -0.190 0.112 0.339 RESID 30 (I): -2.567 -0.157 -0.576 0.947 -0.131 0.102 RESID 31 (E): -0.952 -0.122 0.895 1.361 -0.071 -0.076 RESID 32 (Q): -0.481 -0.112 0.879 0.204 1.190 -0.304 RESID 33 (A): 0.725 -0.201 -1.100 0.432 0.930 0.007 RESID 34 (V): -2.635 -0.395 1.280 0.752 0.520 0.959 RESID 35 (T): -1.604 -0.335 -0.518 -0.137 0.240 -0.503 RESID 36 (L): 0.616 0.017 -0.100 -0.243 0.205 -0.577 RESID 37 (L): -1.605 0.127 0.115 -2.023 -0.463 0.047 RESID 38 (T): 3.084 -0.285 ----- 2.049 -0.832 -0.108 RESID 39 (P): ----- 0.122 0.646 0.632 1.047 ----- RESID 40 (R): -3.112 -0.064 0.075 0.009 -0.037 0.225 RESID 41 (R): -0.400 -0.031 -0.161 0.684 0.570 -0.394 RESID 42 (G): 0.894 ----- ----- 0.371 ----- 0.716 RESID 44 (G): ----- ----- 0.271 ----- ----- ----- RESID 45 (S): -1.763 -0.014 0.935 -0.097 0.404 0.084 RESID 46 (G): -0.002 ----- 2.005 0.299 ----- 0.363 RESID 47 (G): 1.962 ----- 2.089 ----- ----- -0.006 RESID 48 (G): 1.771 ----- 0.947 ----- ----- 0.330 RESID 49 (S): -2.038 -0.111 -0.958 -0.375 0.563 -0.205 RESID 50 (M): 1.517 0.490 0.347 -0.352 3.978 -0.925 RESID 51 (D): 3.259 0.089 -0.760 -0.372 -1.536 0.879 RESID 52 (A): -4.916 -0.159 -0.921 0.551 -0.094 -0.206 RESID 53 (K): -1.469 -0.404 0.479 0.800 -0.093 -0.159 RESID 54 (E): 3.342 -0.057 -0.534 0.425 -0.102 -0.121 RESID 55 (I): -1.603 -0.300 -0.252 0.026 0.871 -0.430 RESID 56 (L): -4.045 -0.105 -0.761 -0.475 2.393 0.113 RESID 57 (T): 1.157 -0.176 -1.038 0.470 0.369 -0.045 RESID 58 (R): -1.164 0.242 1.211 -0.562 0.438 -0.353 RESID 59 (F): -1.475 0.279 0.990 -0.154 -0.112 0.231 RESID 60 (K): 5.997 -0.319 -0.321 1.134 0.151 0.540 RESID 61 (D): -0.751 0.079 0.448 0.307 -0.649 0.234 RESID 62 (G): 1.246 ----- -0.642 0.346 ----- 0.175 RESID 63 (G): 1.756 ----- -0.757 0.817 ----- 0.494 RESID 64 (L): -1.312 0.026 -0.089 -0.252 1.806 -0.201 RESID 65 (D): -3.704 -0.053 -1.743 -1.637 -0.985 -0.387 RESID 66 (R): -2.976 -0.172 -0.629 0.509 0.542 -0.098 RESID 67 (A): -0.174 -0.262 1.271 0.201 -0.311 -0.156 RESID 68 (A): 1.505 0.008 0.614 0.530 0.999 0.579 RESID 69 (A): -1.721 -0.046 -0.904 0.370 0.063 0.002 RESID 70 (Q): -2.029 -0.217 -0.677 1.065 -0.386 0.158 RESID 71 (A): -2.656 0.072 1.132 -0.019 -0.697 -0.074 RESID 72 (L): -0.838 0.002 1.090 0.211 1.219 -0.115 RESID 73 (L): 1.579 0.134 -0.795 -0.285 0.828 0.163 RESID 74 (A): 2.051 0.000 0.290 0.563 -0.119 0.037 RESID 75 (G): -0.379 ----- -0.105 0.611 ----- 0.248 RESID 76 (R): -1.570 -0.066 0.071 0.059 -0.782 0.182 RESID 77 (T): 0.733 0.049 ----- -0.308 1.245 -0.087 RESID 78 (P): ----- 0.011 0.170 0.223 -0.041 ----- RESID 79 (A): 2.183 -0.303 0.997 0.988 -1.150 0.421 RESID 80 (A): 0.305 -0.171 0.611 -0.265 -0.023 -0.307 RESID 81 (A): 1.479 -0.163 ----- 0.139 0.019 -0.046 RESID 82 (P): ----- -0.146 0.870 -0.029 1.480 ----- RESID 83 (R): -0.258 -0.083 ----- 0.338 -2.342 0.536 DATA CS_STAT_INFO N RMS: 1.934 ppm Count: 75 Average Difference: 0.258 +/- 1.930 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 85 Average Difference: 0.023 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 75 Average Difference: -0.141 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.723 ppm Count: 78 Average Difference: -0.274 +/- 0.673 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 70 Average Difference: -0.136 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 75 Average Difference: -0.055 +/- 0.359 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.757 -0.285 RESID 2 (P): C 177.459 177.459 177.821 -0.362 RESID 2 (P): CA 63.574 63.574 65.011 -1.437 RESID 2 (P): CB 32.146 32.146 31.549 0.597 RESID 3 (G): N 109.882 109.882 108.135 1.747 RESID 3 (G): C 174.103 174.103 173.980 0.123 RESID 3 (G): CA 45.272 45.272 44.310 0.962 RESID 3 (G): H 8.645 8.645 8.132 0.513 RESID 4 (S): N 115.534 115.534 115.637 -0.103 RESID 4 (S): HA 4.438 4.438 4.862 -0.424 RESID 4 (S): C 174.137 174.137 173.727 0.410 RESID 4 (S): CA 58.319 58.319 58.884 -0.565 RESID 4 (S): CB 63.864 63.864 64.310 -0.446 RESID 4 (S): H 8.127 8.127 8.706 -0.579 RESID 5 (Y): N 122.533 122.533 122.393 0.140 RESID 5 (Y): HA 4.670 4.670 4.900 -0.230 RESID 5 (Y): C 176.109 176.109 174.737 1.372 RESID 5 (Y): CA 58.115 58.115 57.584 0.531 RESID 5 (Y): CB 38.855 38.855 40.405 -1.550 RESID 5 (Y): H 8.349 8.349 8.889 -0.540 RESID 6 (T): N 116.290 116.290 117.135 -0.845 RESID 6 (T): HA 4.305 4.305 5.040 -0.735 RESID 6 (T): C 174.899 174.899 172.740 2.159 RESID 6 (T): CA 61.743 61.743 60.273 1.470 RESID 6 (T): CB 69.859 69.859 72.360 -2.501 RESID 6 (T): H 8.177 8.177 8.296 -0.119 RESID 7 (G): N 110.576 110.576 107.919 2.657 RESID 7 (G): C 173.596 173.596 174.254 -0.658 RESID 7 (G): CA 45.347 45.347 44.417 0.930 RESID 7 (G): H 7.646 7.646 8.376 -0.730 RESID 8 (A): N 123.499 123.499 121.966 1.533 RESID 8 (A): HA 4.355 4.355 4.002 0.353 RESID 8 (A): C 178.119 178.119 178.331 -0.212 RESID 8 (A): CA 52.547 52.547 52.709 -0.162 RESID 8 (A): CB 19.387 19.387 18.253 1.134 RESID 8 (A): H 8.171 8.171 8.601 -0.430 RESID 9 (G): N 108.467 108.467 107.966 0.501 RESID 9 (G): C 173.664 173.664 173.367 0.297 RESID 9 (G): CA 45.129 45.129 44.437 0.692 RESID 9 (G): H 8.398 8.398 8.063 0.335 RESID 10 (E): N 121.535 121.535 120.684 0.851 RESID 10 (E): HA 4.598 4.598 4.548 0.050 RESID 10 (E): CA 54.252 54.252 54.739 -0.487 RESID 10 (E): CB 29.959 29.959 29.715 0.244 RESID 10 (E): H 8.230 8.230 8.341 -0.111 RESID 11 (P): HA 4.454 4.454 4.494 -0.040 RESID 11 (P): C 176.799 176.799 176.420 0.379 RESID 11 (P): CA 63.302 63.302 63.010 0.292 RESID 11 (P): CB 32.024 32.024 32.258 -0.234 RESID 12 (S): N 117.122 117.122 119.984 -2.862 RESID 12 (S): HA 4.469 4.469 4.496 -0.027 RESID 12 (S): C 174.904 174.904 175.859 -0.955 RESID 12 (S): CA 57.876 57.876 57.567 0.309 RESID 12 (S): CB 64.624 64.624 65.311 -0.687 RESID 12 (S): H 8.721 8.721 8.270 0.451 RESID 13 (Q): N 121.678 121.678 120.095 1.583 RESID 13 (Q): HA 4.120 4.120 4.021 0.099 RESID 13 (Q): C 178.113 178.113 177.547 0.566 RESID 13 (Q): CA 57.857 57.857 58.480 -0.623 RESID 13 (Q): CB 28.742 28.742 28.011 0.731 RESID 13 (Q): H 8.660 8.660 8.836 -0.176 RESID 14 (A): N 122.557 122.557 122.058 0.499 RESID 14 (A): HA 4.208 4.208 4.200 0.008 RESID 14 (A): C 179.168 179.168 179.127 0.041 RESID 14 (A): CA 54.063 54.063 54.377 -0.314 RESID 14 (A): CB 18.974 18.974 18.134 0.840 RESID 14 (A): H 8.251 8.251 8.172 0.079 RESID 15 (D): N 120.191 120.191 119.954 0.237 RESID 15 (D): HA 4.495 4.495 4.403 0.092 RESID 15 (D): C 178.121 178.121 178.411 -0.290 RESID 15 (D): CA 55.503 55.503 57.031 -1.528 RESID 15 (D): CB 40.585 40.585 40.989 -0.404 RESID 15 (D): H 8.049 8.049 7.907 0.142 RESID 16 (L): N 122.661 122.661 119.830 2.831 RESID 16 (L): HA 4.003 4.003 3.878 0.125 RESID 16 (L): C 178.320 178.320 178.464 -0.144 RESID 16 (L): CA 57.735 57.735 57.969 -0.234 RESID 16 (L): CB 41.917 41.917 41.855 0.062 RESID 16 (L): H 8.258 8.258 7.879 0.379 RESID 17 (D): N 119.364 119.364 119.215 0.149 RESID 17 (D): HA 4.243 4.243 4.247 -0.004 RESID 17 (D): C 178.534 178.534 178.226 0.308 RESID 17 (D): CA 58.094 58.094 57.406 0.688 RESID 17 (D): CB 41.455 41.455 40.717 0.738 RESID 17 (D): H 8.299 8.299 8.067 0.232 RESID 18 (A): N 121.057 121.057 121.373 -0.316 RESID 18 (A): HA 4.125 4.125 4.145 -0.020 RESID 18 (A): C 180.942 180.942 179.693 1.249 RESID 18 (A): CA 54.947 54.947 55.020 -0.073 RESID 18 (A): CB 18.217 18.217 18.431 -0.214 RESID 18 (A): H 7.851 7.851 7.908 -0.057 RESID 19 (L): N 122.159 122.159 119.488 2.671 RESID 19 (L): HA 3.975 3.975 4.144 -0.169 RESID 19 (L): C 178.447 178.447 178.518 -0.071 RESID 19 (L): CA 58.814 58.814 57.066 1.748 RESID 19 (L): CB 42.373 42.373 42.213 0.160 RESID 19 (L): H 7.941 7.941 7.376 0.565 RESID 20 (L): N 119.065 119.065 119.427 -0.362 RESID 20 (L): HA 3.710 3.710 3.828 -0.118 RESID 20 (L): C 179.763 179.763 179.024 0.739 RESID 20 (L): CA 58.397 58.397 58.288 0.108 RESID 20 (L): CB 39.866 39.866 41.377 -1.511 RESID 20 (L): H 8.454 8.454 8.561 -0.107 RESID 21 (S): N 115.603 115.603 114.811 0.792 RESID 21 (S): HA 4.199 4.199 4.179 0.020 RESID 21 (S): C 175.002 175.002 176.260 -1.258 RESID 21 (S): CA 62.502 62.502 61.620 0.882 RESID 21 (S): CB 62.806 62.806 62.937 -0.131 RESID 21 (S): H 8.248 8.248 7.918 0.330 RESID 22 (A): N 123.437 123.437 124.027 -0.590 RESID 22 (A): HA 4.066 4.066 4.230 -0.164 RESID 22 (A): C 180.273 180.273 178.751 1.522 RESID 22 (A): CA 55.487 55.487 54.718 0.769 RESID 22 (A): CB 18.231 18.231 18.465 -0.234 RESID 22 (A): H 7.982 7.982 7.525 0.457 RESID 23 (V): N 119.580 119.580 118.932 0.648 RESID 23 (V): HA 4.233 4.233 4.154 0.079 RESID 23 (V): C 180.144 180.144 178.230 1.914 RESID 23 (V): CA 65.474 65.474 64.282 1.192 RESID 23 (V): CB 32.211 32.211 31.909 0.302 RESID 23 (V): H 8.382 8.382 7.692 0.690 RESID 24 (R): N 122.585 122.585 121.379 1.206 RESID 24 (R): HA 3.921 3.921 4.088 -0.167 RESID 24 (R): C 177.169 177.169 177.452 -0.283 RESID 24 (R): CA 59.514 59.514 58.422 1.092 RESID 24 (R): CB 29.895 29.895 30.058 -0.164 RESID 24 (R): H 8.589 8.589 8.537 0.052 RESID 25 (D): N 115.538 115.538 116.884 -1.346 RESID 25 (D): C 175.579 175.579 175.104 0.475 RESID 25 (D): CA 54.353 54.353 53.351 1.002 RESID 25 (D): CB 40.715 40.715 40.741 -0.026 RESID 25 (D): H 8.083 8.083 7.752 0.331 RESID 26 (N): N 113.668 113.668 114.097 -0.429 RESID 26 (N): HA 4.492 4.492 4.431 0.061 RESID 26 (N): C 174.953 174.953 175.723 -0.770 RESID 26 (N): CA 55.223 55.223 54.824 0.399 RESID 26 (N): CB 37.451 37.451 36.608 0.843 RESID 26 (N): H 7.860 7.860 7.892 -0.032 RESID 27 (R): N 117.078 117.078 117.027 0.051 RESID 27 (R): HA 4.303 4.303 4.395 -0.092 RESID 27 (R): C 176.011 176.011 176.187 -0.176 RESID 27 (R): CA 57.582 57.582 55.978 1.604 RESID 27 (R): CB 31.374 31.374 30.587 0.787 RESID 27 (R): H 8.700 8.700 8.471 0.229 RESID 28 (L): N 119.538 119.538 121.168 -1.630 RESID 28 (L): HA 4.626 4.626 4.645 -0.019 RESID 28 (L): C 175.563 175.563 175.695 -0.132 RESID 28 (L): CA 53.403 53.403 52.929 0.474 RESID 28 (L): CB 46.720 46.720 44.626 2.094 RESID 28 (L): H 7.101 7.101 7.585 -0.484 RESID 29 (S): N 119.714 119.714 121.040 -1.326 RESID 29 (S): HA 4.512 4.512 4.705 -0.193 RESID 29 (S): C 174.769 174.769 175.695 -0.926 RESID 29 (S): CA 56.883 56.883 57.281 -0.398 RESID 29 (S): CB 65.067 65.067 65.087 -0.020 RESID 29 (S): H 8.885 8.885 8.722 0.163 RESID 30 (I): N 121.990 121.990 124.609 -2.619 RESID 30 (I): HA 3.564 3.564 3.713 -0.149 RESID 30 (I): C 177.419 177.419 178.113 -0.694 RESID 30 (I): CA 65.706 65.706 64.813 0.893 RESID 30 (I): CB 37.132 37.132 37.331 -0.199 RESID 30 (I): H 8.953 8.953 8.836 0.117 RESID 31 (E): N 117.222 117.222 118.779 -1.557 RESID 31 (E): HA 3.863 3.863 4.125 -0.262 RESID 31 (E): C 179.559 179.559 178.986 0.573 RESID 31 (E): CA 60.514 60.514 59.183 1.331 RESID 31 (E): CB 29.046 29.046 29.088 -0.042 RESID 31 (E): H 8.669 8.669 8.655 0.014 RESID 32 (Q): N 118.595 118.595 119.508 -0.913 RESID 32 (Q): HA 4.045 4.045 4.102 -0.057 RESID 32 (Q): C 179.113 179.113 178.158 0.955 RESID 32 (Q): CA 58.501 58.501 58.684 -0.183 RESID 32 (Q): CB 29.286 29.286 28.436 0.851 RESID 32 (Q): H 7.949 7.949 8.341 -0.392 RESID 33 (A): N 123.062 123.062 121.914 1.148 RESID 33 (A): HA 3.913 3.913 4.112 -0.199 RESID 33 (A): C 178.918 178.918 179.824 -0.906 RESID 33 (A): CA 55.538 55.538 54.928 0.609 RESID 33 (A): CB 19.146 19.146 18.336 0.810 RESID 33 (A): H 8.520 8.520 8.316 0.204 RESID 34 (V): N 115.551 115.551 117.799 -2.248 RESID 34 (V): HA 3.383 3.383 3.695 -0.312 RESID 34 (V): C 179.013 179.013 177.914 1.099 RESID 34 (V): CA 67.031 67.031 66.049 0.982 RESID 34 (V): CB 31.575 31.575 31.770 -0.195 RESID 34 (V): H 8.469 8.469 7.483 0.986 RESID 35 (T): N 114.806 114.806 115.003 -0.197 RESID 35 (T): HA 4.012 4.012 4.111 -0.099 RESID 35 (T): C 176.151 176.151 176.117 0.034 RESID 35 (T): CA 65.944 65.944 65.520 0.424 RESID 35 (T): CB 68.902 68.902 68.991 -0.089 RESID 35 (T): H 7.598 7.598 7.757 -0.159 RESID 36 (L): N 120.922 120.922 119.590 1.332 RESID 36 (L): HA 4.183 4.183 4.267 -0.084 RESID 36 (L): C 177.940 177.940 178.586 -0.646 RESID 36 (L): CA 56.610 56.610 56.137 0.473 RESID 36 (L): CB 42.277 42.277 42.116 0.161 RESID 36 (L): H 7.516 7.516 7.960 -0.444 RESID 37 (L): N 118.066 118.066 119.501 -1.435 RESID 37 (L): HA 4.337 4.337 4.301 0.036 RESID 37 (L): C 177.013 177.013 176.785 0.228 RESID 37 (L): CA 54.877 54.877 56.367 -1.490 RESID 37 (L): CB 43.021 43.021 42.905 0.116 RESID 37 (L): H 7.444 7.444 7.301 0.143 RESID 38 (T): N 116.689 116.689 112.829 3.860 RESID 38 (T): HA 4.469 4.469 4.075 0.394 RESID 38 (T): CA 61.736 61.736 62.707 -0.971 RESID 38 (T): CB 69.544 69.544 67.369 2.175 RESID 38 (T): H 7.925 7.925 7.793 0.132 RESID 39 (P): HA 4.473 4.473 4.372 0.101 RESID 39 (P): C 177.055 177.055 177.340 -0.285 RESID 39 (P): CA 63.505 63.505 63.272 0.233 RESID 39 (P): CB 32.140 32.140 32.261 -0.122 RESID 40 (R): N 120.701 120.701 124.087 -3.386 RESID 40 (R): HA 4.307 4.307 4.506 -0.199 RESID 40 (R): C 176.527 176.527 177.643 -1.116 RESID 40 (R): CA 56.307 56.307 56.063 0.244 RESID 40 (R): CB 30.797 30.797 31.065 -0.268 RESID 40 (R): H 8.384 8.384 8.706 -0.322 RESID 41 (R): N 121.467 121.467 115.619 5.848 RESID 41 (R): HA 4.381 4.381 3.932 0.449 RESID 41 (R): C 176.791 176.791 176.936 -0.145 RESID 41 (R): CA 56.227 56.227 57.897 -1.670 RESID 41 (R): CB 30.869 30.869 28.373 2.496 RESID 41 (R): H 8.367 8.367 8.566 -0.199 RESID 42 (G): N 110.418 110.418 108.124 2.294 RESID 42 (G): CA 45.347 45.347 45.405 -0.058 RESID 42 (G): H 8.538 8.538 8.149 0.390 RESID 44 (G): C 174.487 174.487 174.414 0.073 RESID 45 (S): N 115.788 115.788 114.501 1.287 RESID 45 (S): HA 4.515 4.515 4.019 0.496 RESID 45 (S): C 175.337 175.337 174.463 0.874 RESID 45 (S): CA 58.590 58.590 58.794 -0.204 RESID 45 (S): CB 63.920 63.920 62.311 1.609 RESID 45 (S): H 8.422 8.422 7.917 0.505 RESID 46 (G): N 111.003 111.003 107.905 3.098 RESID 46 (G): C 174.837 174.837 173.397 1.440 RESID 46 (G): CA 45.497 45.497 44.177 1.320 RESID 46 (G): H 8.600 8.600 8.526 0.074 RESID 47 (G): N 108.933 108.933 106.842 2.091 RESID 47 (G): C 174.864 174.864 175.424 -0.560 RESID 47 (G): H 8.398 8.398 8.273 0.125 RESID 48 (G): N 108.905 108.905 105.832 3.073 RESID 48 (G): C 174.496 174.496 174.460 0.036 RESID 48 (G): H 8.418 8.418 8.413 0.005 RESID 49 (S): N 115.575 115.575 114.122 1.453 RESID 49 (S): HA 4.439 4.439 4.046 0.393 RESID 49 (S): C 174.539 174.539 173.741 0.798 RESID 49 (S): CA 58.826 58.826 58.539 0.287 RESID 49 (S): CB 64.100 64.100 62.492 1.608 RESID 49 (S): H 8.292 8.292 8.201 0.091 RESID 50 (M): N 121.907 121.907 121.172 0.735 RESID 50 (M): HA 4.445 4.445 4.483 -0.038 RESID 50 (M): C 175.456 175.456 174.376 1.080 RESID 50 (M): CA 55.951 55.951 55.784 0.167 RESID 50 (M): CB 33.967 33.967 33.219 0.748 RESID 50 (M): H 8.310 8.310 7.483 0.827 RESID 51 (D): N 122.904 122.904 125.028 -2.124 RESID 51 (D): HA 4.641 4.641 4.887 -0.246 RESID 51 (D): C 176.239 176.239 175.374 0.865 RESID 51 (D): CA 53.511 53.511 53.404 0.107 RESID 51 (D): CB 41.513 41.513 45.519 -4.005 RESID 51 (D): H 8.506 8.506 8.705 -0.199 RESID 52 (A): N 123.354 123.354 127.980 -4.626 RESID 52 (A): HA 3.846 3.846 4.036 -0.190 RESID 52 (A): C 178.517 178.517 178.951 -0.434 RESID 52 (A): CA 55.598 55.598 54.997 0.601 RESID 52 (A): CB 18.617 18.617 19.064 -0.446 RESID 52 (A): H 8.506 8.506 8.749 -0.243 RESID 53 (K): N 117.034 117.034 118.647 -1.613 RESID 53 (K): HA 3.598 3.598 4.045 -0.447 RESID 53 (K): C 179.171 179.171 178.743 0.428 RESID 53 (K): CA 60.402 60.402 59.503 0.899 RESID 53 (K): CB 32.058 32.058 32.183 -0.125 RESID 53 (K): H 8.407 8.407 8.509 -0.102 RESID 54 (E): N 123.212 123.212 119.934 3.278 RESID 54 (E): HA 4.073 4.073 4.129 -0.056 RESID 54 (E): C 178.526 178.526 179.035 -0.509 RESID 54 (E): CA 59.744 59.744 59.047 0.697 RESID 54 (E): CB 29.338 29.338 29.189 0.149 RESID 54 (E): H 8.005 8.005 7.949 0.056 RESID 55 (I): N 119.567 119.567 120.797 -1.230 RESID 55 (I): HA 3.429 3.429 3.733 -0.304 RESID 55 (I): C 177.999 177.999 178.195 -0.196 RESID 55 (I): CA 65.612 65.612 65.649 -0.037 RESID 55 (I): CB 38.711 38.711 37.859 0.852 RESID 55 (I): H 8.088 8.088 8.246 -0.158 RESID 56 (L): N 116.646 116.646 120.232 -3.586 RESID 56 (L): HA 4.004 4.004 4.137 -0.133 RESID 56 (L): C 178.636 178.636 179.416 -0.780 RESID 56 (L): CA 58.064 58.064 58.091 -0.027 RESID 56 (L): CB 42.944 42.944 40.542 2.402 RESID 56 (L): H 8.477 8.477 8.463 0.014 RESID 57 (T): N 117.148 117.148 116.209 0.939 RESID 57 (T): HA 3.833 3.833 3.928 -0.095 RESID 57 (T): C 175.836 175.836 176.913 -1.077 RESID 57 (T): CA 67.615 67.615 67.373 0.242 RESID 57 (T): CB 68.860 68.860 68.587 0.273 RESID 57 (T): H 8.260 8.260 8.498 -0.238 RESID 58 (R): N 120.818 120.818 121.574 -0.756 RESID 58 (R): HA 4.248 4.248 4.064 0.184 RESID 58 (R): C 179.476 179.476 178.444 1.032 RESID 58 (R): CA 59.275 59.275 59.523 -0.248 RESID 58 (R): CB 30.548 30.548 30.195 0.353 RESID 58 (R): H 8.202 8.202 8.217 -0.015 RESID 59 (F): N 119.668 119.668 121.652 -1.984 RESID 59 (F): HA 4.748 4.748 4.427 0.321 RESID 59 (F): C 178.260 178.260 177.279 0.981 RESID 59 (F): CA 60.277 60.277 60.592 -0.315 RESID 59 (F): CB 39.220 39.220 39.193 0.027 RESID 59 (F): H 8.615 8.615 8.460 0.155 RESID 60 (K): N 123.687 123.687 118.946 4.741 RESID 60 (K): HA 3.487 3.487 3.625 -0.138 RESID 60 (K): C 177.801 177.801 178.293 -0.492 RESID 60 (K): CA 59.825 59.825 59.291 0.534 RESID 60 (K): CB 32.416 32.416 32.415 0.001 RESID 60 (K): H 8.800 8.800 8.391 0.409 RESID 61 (D): N 116.083 116.083 117.588 -1.505 RESID 61 (D): HA 4.593 4.593 4.441 0.152 RESID 61 (D): C 177.052 177.052 177.218 -0.166 RESID 61 (D): CA 54.919 54.919 55.338 -0.419 RESID 61 (D): CB 41.006 41.006 41.245 -0.239 RESID 61 (D): H 8.107 8.107 7.911 0.196 RESID 62 (G): N 107.294 107.294 105.710 1.584 RESID 62 (G): C 175.018 175.018 175.621 -0.603 RESID 62 (G): CA 45.385 45.385 44.985 0.400 RESID 62 (G): H 7.625 7.625 7.690 -0.065 RESID 63 (G): N 109.718 109.718 107.528 2.190 RESID 63 (G): C 173.393 173.393 172.809 0.584 RESID 63 (G): CA 45.737 45.737 44.571 1.167 RESID 63 (G): H 8.687 8.687 8.229 0.458 RESID 64 (L): N 119.332 119.332 119.302 0.030 RESID 64 (L): HA 4.718 4.718 4.694 0.024 RESID 64 (L): C 175.357 175.357 175.038 0.319 RESID 64 (L): CA 53.937 53.937 53.897 0.040 RESID 64 (L): CB 47.077 47.077 45.861 1.216 RESID 64 (L): H 7.034 7.034 7.320 -0.286 RESID 65 (D): N 121.569 121.569 125.239 -3.670 RESID 65 (D): HA 4.793 4.793 4.887 -0.094 RESID 65 (D): C 175.652 175.652 177.574 -1.922 RESID 65 (D): CA 52.877 52.877 54.338 -1.461 RESID 65 (D): CB 41.818 41.818 42.308 -0.490 RESID 65 (D): H 8.287 8.287 8.602 -0.315 RESID 66 (R): N 120.199 120.199 123.287 -3.088 RESID 66 (R): HA 3.755 3.755 3.972 -0.217 RESID 66 (R): C 177.271 177.271 177.964 -0.693 RESID 66 (R): CA 60.564 60.564 60.068 0.496 RESID 66 (R): CB 30.849 30.849 30.344 0.505 RESID 66 (R): H 8.860 8.860 8.936 -0.076 RESID 67 (A): N 120.212 120.212 121.150 -0.938 RESID 67 (A): HA 4.084 4.084 4.344 -0.260 RESID 67 (A): C 181.015 181.015 179.725 1.290 RESID 67 (A): CA 55.176 55.176 54.917 0.259 RESID 67 (A): CB 17.841 17.841 18.083 -0.242 RESID 67 (A): H 8.339 8.339 8.569 -0.230 RESID 68 (A): N 122.433 122.433 121.675 0.758 RESID 68 (A): HA 4.155 4.155 3.976 0.179 RESID 68 (A): C 180.071 180.071 179.317 0.754 RESID 68 (A): CA 54.950 54.950 54.784 0.166 RESID 68 (A): CB 19.247 19.247 18.293 0.954 RESID 68 (A): H 8.184 8.184 8.363 -0.179 RESID 69 (A): N 119.845 119.845 121.383 -1.538 RESID 69 (A): HA 3.832 3.832 3.883 -0.051 RESID 69 (A): C 178.826 178.826 179.712 -0.886 RESID 69 (A): CA 55.530 55.530 55.173 0.357 RESID 69 (A): CB 17.977 17.977 17.936 0.041 RESID 69 (A): H 8.511 8.511 8.500 0.011 RESID 70 (Q): N 116.137 116.137 118.069 -1.932 RESID 70 (Q): HA 3.600 3.600 3.827 -0.227 RESID 70 (Q): C 177.832 177.832 178.535 -0.703 RESID 70 (Q): CA 60.050 60.050 58.911 1.139 RESID 70 (Q): CB 28.175 28.175 28.562 -0.387 RESID 70 (Q): H 8.528 8.528 8.117 0.411 RESID 71 (A): N 120.118 120.118 123.034 -2.916 RESID 71 (A): HA 4.063 4.063 4.008 0.055 RESID 71 (A): C 180.495 180.495 179.450 1.045 RESID 71 (A): CA 55.178 55.178 55.184 -0.006 RESID 71 (A): CB 17.896 17.896 18.616 -0.720 RESID 71 (A): H 7.625 7.625 7.868 -0.243 RESID 72 (L): N 117.959 117.959 119.146 -1.187 RESID 72 (L): HA 4.173 4.173 4.172 0.001 RESID 72 (L): C 180.674 180.674 179.627 1.047 RESID 72 (L): CA 57.554 57.554 57.289 0.265 RESID 72 (L): CB 42.767 42.767 41.464 1.303 RESID 72 (L): H 8.068 8.068 8.259 -0.191 RESID 73 (L): N 119.237 119.237 118.929 0.308 RESID 73 (L): HA 4.114 4.114 3.955 0.159 RESID 73 (L): C 177.691 177.691 178.324 -0.633 RESID 73 (L): CA 56.724 56.724 57.816 -1.092 RESID 73 (L): CB 42.589 42.589 41.422 1.167 RESID 73 (L): H 8.251 8.251 8.353 -0.102 RESID 74 (A): N 120.421 120.421 119.046 1.375 RESID 74 (A): HA 4.288 4.288 4.175 0.113 RESID 74 (A): C 178.222 178.222 177.553 0.669 RESID 74 (A): CA 52.861 52.861 53.186 -0.325 RESID 74 (A): CB 19.198 19.198 19.080 0.118 RESID 74 (A): H 7.765 7.765 7.424 0.341 RESID 75 (G): N 106.485 106.485 103.277 3.208 RESID 75 (G): C 174.299 174.299 174.396 -0.097 RESID 75 (G): CA 45.787 45.787 45.265 0.522 RESID 75 (G): H 7.895 7.895 7.304 0.591 RESID 76 (R): N 119.703 119.703 119.234 0.469 RESID 76 (R): HA 4.502 4.502 4.770 -0.268 RESID 76 (R): C 175.750 175.750 175.626 0.124 RESID 76 (R): CA 55.407 55.407 53.152 2.255 RESID 76 (R): CB 31.303 31.303 30.924 0.379 RESID 76 (R): H 8.110 8.110 8.382 -0.272 RESID 77 (T): N 116.771 116.771 114.389 2.382 RESID 77 (T): HA 4.582 4.582 4.410 0.172 RESID 77 (T): CA 59.920 59.920 60.077 -0.157 RESID 77 (T): CB 69.810 69.810 68.484 1.326 RESID 77 (T): H 8.181 8.181 8.237 -0.056 RESID 78 (P): HA 4.368 4.368 4.381 -0.013 RESID 78 (P): C 176.366 176.366 177.028 -0.662 RESID 78 (P): CA 63.154 63.154 63.327 -0.173 RESID 78 (P): CB 32.108 32.108 32.061 0.047 RESID 79 (A): N 124.715 124.715 126.597 -1.882 RESID 79 (A): HA 4.246 4.246 4.223 0.023 RESID 79 (A): C 177.314 177.314 176.847 0.467 RESID 79 (A): CA 52.398 52.398 52.282 0.116 RESID 79 (A): CB 19.306 19.306 19.024 0.281 RESID 79 (A): H 8.417 8.417 8.098 0.319 RESID 80 (A): N 123.467 123.467 122.605 0.862 RESID 80 (A): HA 4.290 4.290 4.702 -0.412 RESID 80 (A): C 177.000 177.000 175.578 1.422 RESID 80 (A): CA 52.010 52.010 52.397 -0.387 RESID 80 (A): CB 19.447 19.447 20.338 -0.891 RESID 80 (A): H 8.232 8.232 8.439 -0.207 RESID 81 (A): N 125.029 125.029 123.908 1.121 RESID 81 (A): HA 4.562 4.562 4.699 -0.137 RESID 81 (A): CA 50.431 50.431 51.200 -0.769 RESID 81 (A): CB 19.480 19.480 19.786 -0.306 RESID 81 (A): H 8.250 8.250 8.248 0.002 RESID 82 (P): HA 4.412 4.412 4.516 -0.104 RESID 82 (P): C 176.531 176.531 176.467 0.064 RESID 82 (P): CA 62.998 62.998 62.966 0.032 RESID 82 (P): CB 32.083 32.083 31.742 0.341 RESID 83 (R): N 122.956 122.956 122.086 0.870 RESID 83 (R): HA 4.611 4.611 4.470 0.141 RESID 83 (R): CA 53.778 53.778 54.644 -0.866 RESID 83 (R): CB 30.242 30.242 29.260 0.982 RESID 83 (R): H 8.384 8.384 7.658 0.726 N HA C CA CB H RESID 3 (G): 1.747 ----- 0.123 0.962 ----- 0.513 RESID 4 (S): -0.103 -0.424 0.410 -0.565 -0.446 -0.579 RESID 5 (Y): 0.140 -0.230 1.372 0.531 -1.550 -0.540 RESID 6 (T): -0.845 -0.735 2.159 1.470 -2.501 -0.119 RESID 7 (G): 2.657 ----- -0.658 0.930 ----- -0.730 RESID 8 (A): 1.533 0.353 -0.212 -0.162 1.134 -0.430 RESID 9 (G): 0.501 ----- 0.297 0.692 ----- 0.335 RESID 10 (E): 0.851 0.050 ----- -0.487 0.244 -0.111 RESID 11 (P): ----- -0.040 0.379 0.292 -0.234 ----- RESID 12 (S): -2.862 -0.027 -0.955 0.309 -0.687 0.451 RESID 13 (Q): 1.583 0.099 0.566 -0.623 0.731 -0.176 RESID 14 (A): 0.499 0.008 0.041 -0.314 0.840 0.079 RESID 15 (D): 0.237 0.092 -0.290 -1.528 -0.404 0.142 RESID 16 (L): 2.831 0.125 -0.144 -0.234 0.062 0.379 RESID 17 (D): 0.149 -0.004 0.308 0.688 0.738 0.232 RESID 18 (A): -0.316 -0.020 1.249 -0.073 -0.214 -0.057 RESID 19 (L): 2.671 -0.169 -0.071 1.748 0.160 0.565 RESID 20 (L): -0.362 -0.118 0.739 0.108 -1.511 -0.107 RESID 21 (S): 0.792 0.020 -1.258 0.882 -0.131 0.330 RESID 22 (A): -0.590 -0.164 1.522 0.769 -0.234 0.457 RESID 23 (V): 0.648 0.079 1.914 1.192 0.302 0.690 RESID 24 (R): 1.206 -0.167 -0.283 1.092 -0.164 0.052 RESID 25 (D): -1.346 ----- 0.475 1.002 -0.026 0.331 RESID 26 (N): -0.429 0.061 -0.770 0.399 0.843 -0.032 RESID 27 (R): 0.051 -0.092 -0.176 1.604 0.787 0.229 RESID 28 (L): -1.630 -0.019 -0.132 0.474 2.094 -0.484 RESID 29 (S): -1.326 -0.193 -0.926 -0.398 -0.020 0.163 RESID 30 (I): -2.619 -0.149 -0.694 0.893 -0.199 0.117 RESID 31 (E): -1.557 -0.262 0.573 1.331 -0.042 0.014 RESID 32 (Q): -0.913 -0.057 0.955 -0.183 0.851 -0.392 RESID 33 (A): 1.148 -0.199 -0.906 0.609 0.810 0.204 RESID 34 (V): -2.248 -0.312 1.099 0.982 -0.195 0.986 RESID 35 (T): -0.197 -0.099 0.034 0.424 -0.089 -0.159 RESID 36 (L): 1.332 -0.084 -0.646 0.473 0.161 -0.444 RESID 37 (L): -1.435 0.036 0.228 -1.490 0.116 0.143 RESID 38 (T): 3.860 0.394 ----- -0.971 2.175 0.132 RESID 39 (P): ----- 0.101 -0.285 0.233 -0.122 ----- RESID 40 (R): -3.386 -0.199 -1.116 0.244 -0.268 -0.322 RESID 41 (R): 5.848 0.449 -0.145 -1.670 2.496 -0.199 RESID 42 (G): 2.294 ----- ----- -0.058 ----- 0.390 RESID 44 (G): ----- ----- 0.073 ----- ----- ----- RESID 45 (S): 1.287 0.496 0.874 -0.204 1.609 0.505 RESID 46 (G): 3.098 ----- 1.440 1.320 ----- 0.074 RESID 47 (G): 2.091 ----- -0.560 ----- ----- 0.125 RESID 48 (G): 3.073 ----- 0.036 ----- ----- 0.005 RESID 49 (S): 1.453 0.393 0.798 0.287 1.608 0.091 RESID 50 (M): 0.735 -0.038 1.080 0.167 0.748 0.827 RESID 51 (D): -2.124 -0.246 0.865 0.107 -4.005 -0.199 RESID 52 (A): -4.626 -0.190 -0.434 0.601 -0.446 -0.243 RESID 53 (K): -1.613 -0.447 0.428 0.899 -0.125 -0.102 RESID 54 (E): 3.278 -0.056 -0.509 0.697 0.149 0.056 RESID 55 (I): -1.230 -0.304 -0.196 -0.037 0.852 -0.158 RESID 56 (L): -3.586 -0.133 -0.780 -0.027 2.402 0.014 RESID 57 (T): 0.939 -0.095 -1.077 0.242 0.273 -0.238 RESID 58 (R): -0.756 0.184 1.032 -0.248 0.353 -0.015 RESID 59 (F): -1.984 0.321 0.981 -0.315 0.027 0.155 RESID 60 (K): 4.741 -0.138 -0.492 0.534 0.001 0.409 RESID 61 (D): -1.505 0.152 -0.166 -0.419 -0.239 0.196 RESID 62 (G): 1.584 ----- -0.603 0.400 ----- -0.065 RESID 63 (G): 2.190 ----- 0.584 1.167 ----- 0.458 RESID 64 (L): 0.030 0.024 0.319 0.040 1.216 -0.286 RESID 65 (D): -3.670 -0.094 -1.922 -1.461 -0.490 -0.315 RESID 66 (R): -3.088 -0.217 -0.693 0.496 0.505 -0.076 RESID 67 (A): -0.938 -0.260 1.290 0.259 -0.242 -0.230 RESID 68 (A): 0.758 0.179 0.754 0.166 0.954 -0.179 RESID 69 (A): -1.538 -0.051 -0.886 0.357 0.041 0.011 RESID 70 (Q): -1.932 -0.227 -0.703 1.139 -0.387 0.411 RESID 71 (A): -2.916 0.055 1.045 -0.006 -0.720 -0.243 RESID 72 (L): -1.187 0.001 1.047 0.265 1.303 -0.191 RESID 73 (L): 0.308 0.159 -0.633 -1.092 1.167 -0.102 RESID 74 (A): 1.375 0.113 0.669 -0.325 0.118 0.341 RESID 75 (G): 3.208 ----- -0.097 0.522 ----- 0.591 RESID 76 (R): 0.469 -0.268 0.124 2.255 0.379 -0.272 RESID 77 (T): 2.382 0.172 ----- -0.157 1.326 -0.056 RESID 78 (P): ----- -0.013 -0.662 -0.173 0.047 ----- RESID 79 (A): -1.882 0.023 0.467 0.116 0.281 0.319 RESID 80 (A): 0.862 -0.412 1.422 -0.387 -0.891 -0.207 RESID 81 (A): 1.121 -0.137 ----- -0.769 -0.306 0.002 RESID 82 (P): ----- -0.104 0.064 0.032 0.341 ----- RESID 83 (R): 0.870 0.141 ----- -0.866 0.982 0.726 DATA CS_STAT_INFO N RMS: 2.065 ppm Count: 75 Average Difference: -0.156 +/- 2.073 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 85 Average Difference: -0.006 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.822 ppm Count: 75 Average Difference: -0.125 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 78 Average Difference: -0.202 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 70 Average Difference: -0.213 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 75 Average Difference: -0.056 +/- 0.341 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.510 -0.038 RESID 2 (P): C 177.459 177.459 177.436 0.023 RESID 2 (P): CA 63.574 63.574 62.278 1.296 RESID 2 (P): CB 32.146 32.146 32.470 -0.324 RESID 3 (G): N 109.882 109.882 107.669 2.213 RESID 3 (G): C 174.103 174.103 174.825 -0.722 RESID 3 (G): CA 45.272 45.272 45.412 -0.140 RESID 3 (G): H 8.645 8.645 8.318 0.327 RESID 4 (S): N 115.534 115.534 116.232 -0.698 RESID 4 (S): HA 4.438 4.438 4.096 0.342 RESID 4 (S): C 174.137 174.137 174.166 -0.029 RESID 4 (S): CA 58.319 58.319 58.715 -0.396 RESID 4 (S): CB 63.864 63.864 62.438 1.426 RESID 4 (S): H 8.127 8.127 8.461 -0.334 RESID 5 (Y): N 122.533 122.533 120.858 1.675 RESID 5 (Y): HA 4.670 4.670 4.455 0.215 RESID 5 (Y): C 176.109 176.109 176.385 -0.276 RESID 5 (Y): CA 58.115 58.115 60.239 -2.124 RESID 5 (Y): CB 38.855 38.855 39.369 -0.514 RESID 5 (Y): H 8.349 8.349 7.754 0.595 RESID 6 (T): N 116.290 116.290 121.081 -4.791 RESID 6 (T): HA 4.305 4.305 4.292 0.013 RESID 6 (T): C 174.899 174.899 174.146 0.753 RESID 6 (T): CA 61.743 61.743 61.304 0.439 RESID 6 (T): CB 69.859 69.859 68.799 1.060 RESID 6 (T): H 8.177 8.177 7.663 0.514 RESID 7 (G): N 110.576 110.576 109.516 1.060 RESID 7 (G): C 173.596 173.596 173.350 0.246 RESID 7 (G): CA 45.347 45.347 44.768 0.579 RESID 7 (G): H 7.646 7.646 6.396 1.250 RESID 8 (A): N 123.499 123.499 124.377 -0.878 RESID 8 (A): HA 4.355 4.355 4.592 -0.237 RESID 8 (A): C 178.119 178.119 176.660 1.459 RESID 8 (A): CA 52.547 52.547 51.949 0.598 RESID 8 (A): CB 19.387 19.387 20.685 -1.298 RESID 8 (A): H 8.171 8.171 8.290 -0.119 RESID 9 (G): N 108.467 108.467 109.198 -0.731 RESID 9 (G): C 173.664 173.664 172.363 1.301 RESID 9 (G): CA 45.129 45.129 45.499 -0.370 RESID 9 (G): H 8.398 8.398 8.711 -0.313 RESID 10 (E): N 121.535 121.535 119.246 2.289 RESID 10 (E): HA 4.598 4.598 4.651 -0.053 RESID 10 (E): CA 54.252 54.252 54.592 -0.340 RESID 10 (E): CB 29.959 29.959 30.401 -0.442 RESID 10 (E): H 8.230 8.230 8.684 -0.454 RESID 11 (P): HA 4.454 4.454 4.451 0.003 RESID 11 (P): C 176.799 176.799 175.814 0.985 RESID 11 (P): CA 63.302 63.302 63.592 -0.290 RESID 11 (P): CB 32.024 32.024 32.096 -0.072 RESID 12 (S): N 117.122 117.122 116.813 0.309 RESID 12 (S): HA 4.469 4.469 4.626 -0.157 RESID 12 (S): C 174.904 174.904 175.102 -0.198 RESID 12 (S): CA 57.876 57.876 56.912 0.964 RESID 12 (S): CB 64.624 64.624 65.075 -0.451 RESID 12 (S): H 8.721 8.721 7.692 1.029 RESID 13 (Q): N 121.678 121.678 126.002 -4.324 RESID 13 (Q): HA 4.120 4.120 4.110 0.010 RESID 13 (Q): C 178.113 178.113 176.873 1.240 RESID 13 (Q): CA 57.857 57.857 58.532 -0.675 RESID 13 (Q): CB 28.742 28.742 28.662 0.080 RESID 13 (Q): H 8.660 8.660 8.950 -0.290 RESID 14 (A): N 122.557 122.557 121.911 0.646 RESID 14 (A): HA 4.208 4.208 4.175 0.033 RESID 14 (A): C 179.168 179.168 178.876 0.292 RESID 14 (A): CA 54.063 54.063 54.735 -0.672 RESID 14 (A): CB 18.974 18.974 18.567 0.407 RESID 14 (A): H 8.251 8.251 7.747 0.504 RESID 15 (D): N 120.191 120.191 120.332 -0.141 RESID 15 (D): HA 4.495 4.495 4.458 0.037 RESID 15 (D): C 178.121 178.121 178.507 -0.386 RESID 15 (D): CA 55.503 55.503 56.907 -1.405 RESID 15 (D): CB 40.585 40.585 40.492 0.093 RESID 15 (D): H 8.049 8.049 7.692 0.357 RESID 16 (L): N 122.661 122.661 120.561 2.100 RESID 16 (L): HA 4.003 4.003 3.904 0.099 RESID 16 (L): C 178.320 178.320 178.429 -0.109 RESID 16 (L): CA 57.735 57.735 58.065 -0.330 RESID 16 (L): CB 41.917 41.917 41.867 0.050 RESID 16 (L): H 8.258 8.258 8.163 0.095 RESID 17 (D): N 119.364 119.364 119.285 0.079 RESID 17 (D): HA 4.243 4.243 4.240 0.003 RESID 17 (D): C 178.534 178.534 178.223 0.311 RESID 17 (D): CA 58.094 58.094 57.673 0.421 RESID 17 (D): CB 41.455 41.455 40.785 0.670 RESID 17 (D): H 8.299 8.299 8.161 0.138 RESID 18 (A): N 121.057 121.057 121.961 -0.904 RESID 18 (A): HA 4.125 4.125 4.142 -0.017 RESID 18 (A): C 180.942 180.942 179.663 1.279 RESID 18 (A): CA 54.947 54.947 55.034 -0.087 RESID 18 (A): CB 18.217 18.217 18.461 -0.244 RESID 18 (A): H 7.851 7.851 7.732 0.119 RESID 19 (L): N 122.159 122.159 120.008 2.151 RESID 19 (L): HA 3.975 3.975 4.020 -0.045 RESID 19 (L): C 178.447 178.447 178.793 -0.346 RESID 19 (L): CA 58.814 58.814 57.920 0.894 RESID 19 (L): CB 42.373 42.373 42.189 0.184 RESID 19 (L): H 7.941 7.941 7.661 0.280 RESID 20 (L): N 119.065 119.065 118.235 0.830 RESID 20 (L): HA 3.710 3.710 3.903 -0.193 RESID 20 (L): C 179.763 179.763 178.965 0.798 RESID 20 (L): CA 58.397 58.397 58.431 -0.035 RESID 20 (L): CB 39.866 39.866 41.350 -1.484 RESID 20 (L): H 8.454 8.454 8.591 -0.137 RESID 21 (S): N 115.603 115.603 114.249 1.354 RESID 21 (S): HA 4.199 4.199 4.113 0.086 RESID 21 (S): C 175.002 175.002 176.174 -1.172 RESID 21 (S): CA 62.502 62.502 61.239 1.263 RESID 21 (S): CB 62.806 62.806 62.982 -0.176 RESID 21 (S): H 8.248 8.248 8.312 -0.064 RESID 22 (A): N 123.437 123.437 122.675 0.762 RESID 22 (A): HA 4.066 4.066 4.196 -0.130 RESID 22 (A): C 180.273 180.273 178.609 1.664 RESID 22 (A): CA 55.487 55.487 54.997 0.490 RESID 22 (A): CB 18.231 18.231 18.536 -0.305 RESID 22 (A): H 7.982 7.982 7.616 0.366 RESID 23 (V): N 119.580 119.580 119.210 0.370 RESID 23 (V): HA 4.233 4.233 4.290 -0.057 RESID 23 (V): C 180.144 180.144 178.318 1.826 RESID 23 (V): CA 65.474 65.474 64.462 1.012 RESID 23 (V): CB 32.211 32.211 31.401 0.810 RESID 23 (V): H 8.382 8.382 7.421 0.961 RESID 24 (R): N 122.585 122.585 120.507 2.078 RESID 24 (R): HA 3.921 3.921 3.952 -0.031 RESID 24 (R): C 177.169 177.169 177.411 -0.242 RESID 24 (R): CA 59.514 59.514 58.319 1.195 RESID 24 (R): CB 29.895 29.895 30.001 -0.106 RESID 24 (R): H 8.589 8.589 8.415 0.174 RESID 25 (D): N 115.538 115.538 117.344 -1.806 RESID 25 (D): C 175.579 175.579 175.690 -0.111 RESID 25 (D): CA 54.353 54.353 53.257 1.096 RESID 25 (D): CB 40.715 40.715 41.494 -0.779 RESID 25 (D): H 8.083 8.083 7.740 0.343 RESID 26 (N): N 113.668 113.668 113.735 -0.067 RESID 26 (N): HA 4.492 4.492 4.400 0.092 RESID 26 (N): C 174.953 174.953 175.375 -0.422 RESID 26 (N): CA 55.223 55.223 54.871 0.352 RESID 26 (N): CB 37.451 37.451 36.468 0.983 RESID 26 (N): H 7.860 7.860 7.964 -0.104 RESID 27 (R): N 117.078 117.078 118.008 -0.930 RESID 27 (R): HA 4.303 4.303 4.449 -0.146 RESID 27 (R): C 176.011 176.011 175.949 0.062 RESID 27 (R): CA 57.582 57.582 56.522 1.060 RESID 27 (R): CB 31.374 31.374 31.324 0.050 RESID 27 (R): H 8.700 8.700 8.315 0.385 RESID 28 (L): N 119.538 119.538 121.219 -1.681 RESID 28 (L): HA 4.626 4.626 4.690 -0.064 RESID 28 (L): C 175.563 175.563 175.312 0.251 RESID 28 (L): CA 53.403 53.403 52.978 0.425 RESID 28 (L): CB 46.720 46.720 45.068 1.652 RESID 28 (L): H 7.101 7.101 7.552 -0.451 RESID 29 (S): N 119.714 119.714 119.477 0.237 RESID 29 (S): HA 4.512 4.512 4.626 -0.114 RESID 29 (S): C 174.769 174.769 175.766 -0.997 RESID 29 (S): CA 56.883 56.883 57.457 -0.574 RESID 29 (S): CB 65.067 65.067 64.715 0.352 RESID 29 (S): H 8.885 8.885 8.502 0.383 RESID 30 (I): N 121.990 121.990 124.438 -2.448 RESID 30 (I): HA 3.564 3.564 3.720 -0.156 RESID 30 (I): C 177.419 177.419 177.846 -0.427 RESID 30 (I): CA 65.706 65.706 64.931 0.775 RESID 30 (I): CB 37.132 37.132 37.516 -0.384 RESID 30 (I): H 8.953 8.953 8.840 0.113 RESID 31 (E): N 117.222 117.222 117.634 -0.412 RESID 31 (E): HA 3.863 3.863 4.166 -0.303 RESID 31 (E): C 179.559 179.559 179.106 0.453 RESID 31 (E): CA 60.514 60.514 59.026 1.488 RESID 31 (E): CB 29.046 29.046 29.149 -0.103 RESID 31 (E): H 8.669 8.669 8.594 0.075 RESID 32 (Q): N 118.595 118.595 119.338 -0.743 RESID 32 (Q): HA 4.045 4.045 4.167 -0.122 RESID 32 (Q): C 179.113 179.113 178.318 0.795 RESID 32 (Q): CA 58.501 58.501 58.353 0.148 RESID 32 (Q): CB 29.286 29.286 28.141 1.145 RESID 32 (Q): H 7.949 7.949 7.531 0.418 RESID 33 (A): N 123.062 123.062 121.817 1.245 RESID 33 (A): HA 3.913 3.913 4.118 -0.205 RESID 33 (A): C 178.918 178.918 179.410 -0.492 RESID 33 (A): CA 55.538 55.538 54.923 0.615 RESID 33 (A): CB 19.146 19.146 18.352 0.794 RESID 33 (A): H 8.520 8.520 8.356 0.164 RESID 34 (V): N 115.551 115.551 117.539 -1.988 RESID 34 (V): HA 3.383 3.383 3.828 -0.445 RESID 34 (V): C 179.013 179.013 177.990 1.023 RESID 34 (V): CA 67.031 67.031 66.329 0.702 RESID 34 (V): CB 31.575 31.575 31.638 -0.063 RESID 34 (V): H 8.469 8.469 7.398 1.071 RESID 35 (T): N 114.806 114.806 116.756 -1.950 RESID 35 (T): HA 4.012 4.012 4.378 -0.366 RESID 35 (T): C 176.151 176.151 177.008 -0.857 RESID 35 (T): CA 65.944 65.944 65.773 0.171 RESID 35 (T): CB 68.902 68.902 68.499 0.403 RESID 35 (T): H 7.598 7.598 8.072 -0.474 RESID 36 (L): N 120.922 120.922 120.016 0.906 RESID 36 (L): HA 4.183 4.183 4.239 -0.056 RESID 36 (L): C 177.940 177.940 176.980 0.960 RESID 36 (L): CA 56.610 56.610 56.191 0.418 RESID 36 (L): CB 42.277 42.277 41.733 0.544 RESID 36 (L): H 7.516 7.516 7.947 -0.431 RESID 37 (L): N 118.066 118.066 118.540 -0.474 RESID 37 (L): HA 4.337 4.337 4.402 -0.065 RESID 37 (L): C 177.013 177.013 176.879 0.134 RESID 37 (L): CA 54.877 54.877 55.963 -1.086 RESID 37 (L): CB 43.021 43.021 43.655 -0.634 RESID 37 (L): H 7.444 7.444 7.399 0.045 RESID 38 (T): N 116.689 116.689 113.829 2.860 RESID 38 (T): HA 4.469 4.469 4.780 -0.311 RESID 38 (T): CA 61.736 61.736 60.140 1.596 RESID 38 (T): CB 69.544 69.544 70.056 -0.512 RESID 38 (T): H 7.925 7.925 8.318 -0.393 RESID 39 (P): HA 4.473 4.473 4.466 0.007 RESID 39 (P): C 177.055 177.055 176.611 0.444 RESID 39 (P): CA 63.505 63.505 63.022 0.483 RESID 39 (P): CB 32.140 32.140 32.163 -0.023 RESID 40 (R): N 120.701 120.701 123.484 -2.783 RESID 40 (R): HA 4.307 4.307 4.877 -0.570 RESID 40 (R): C 176.527 176.527 176.119 0.408 RESID 40 (R): CA 56.307 56.307 54.300 2.007 RESID 40 (R): CB 30.797 30.797 31.537 -0.740 RESID 40 (R): H 8.384 8.384 8.572 -0.188 RESID 41 (R): N 121.467 121.467 120.485 0.982 RESID 41 (R): HA 4.381 4.381 4.590 -0.209 RESID 41 (R): C 176.791 176.791 176.232 0.559 RESID 41 (R): CA 56.227 56.227 55.062 1.165 RESID 41 (R): CB 30.869 30.869 31.543 -0.674 RESID 41 (R): H 8.367 8.367 8.702 -0.335 RESID 42 (G): N 110.418 110.418 108.635 1.783 RESID 42 (G): CA 45.347 45.347 45.070 0.277 RESID 42 (G): H 8.538 8.538 8.186 0.352 RESID 44 (G): C 174.487 174.487 174.752 -0.265 RESID 45 (S): N 115.788 115.788 115.602 0.186 RESID 45 (S): HA 4.515 4.515 4.544 -0.029 RESID 45 (S): C 175.337 175.337 174.963 0.374 RESID 45 (S): CA 58.590 58.590 58.004 0.586 RESID 45 (S): CB 63.920 63.920 63.775 0.145 RESID 45 (S): H 8.422 8.422 8.559 -0.137 RESID 46 (G): N 111.003 111.003 109.367 1.636 RESID 46 (G): C 174.837 174.837 173.462 1.375 RESID 46 (G): CA 45.497 45.497 44.670 0.827 RESID 46 (G): H 8.600 8.600 7.708 0.892 RESID 47 (G): N 108.933 108.933 106.440 2.493 RESID 47 (G): C 174.864 174.864 173.416 1.448 RESID 47 (G): H 8.398 8.398 8.031 0.367 RESID 48 (G): N 108.905 108.905 107.557 1.348 RESID 48 (G): C 174.496 174.496 174.090 0.406 RESID 48 (G): H 8.418 8.418 8.343 0.075 RESID 49 (S): N 115.575 115.575 113.820 1.755 RESID 49 (S): HA 4.439 4.439 4.681 -0.242 RESID 49 (S): C 174.539 174.539 173.746 0.793 RESID 49 (S): CA 58.826 58.826 56.606 2.220 RESID 49 (S): CB 64.100 64.100 63.979 0.121 RESID 49 (S): H 8.292 8.292 7.657 0.635 RESID 50 (M): N 121.907 121.907 122.611 -0.704 RESID 50 (M): HA 4.445 4.445 4.452 -0.007 RESID 50 (M): C 175.456 175.456 175.137 0.319 RESID 50 (M): CA 55.951 55.951 54.364 1.587 RESID 50 (M): CB 33.967 33.967 30.994 2.973 RESID 50 (M): H 8.310 8.310 8.826 -0.516 RESID 51 (D): N 122.904 122.904 121.591 1.313 RESID 51 (D): HA 4.641 4.641 4.639 0.002 RESID 51 (D): C 176.239 176.239 177.244 -1.005 RESID 51 (D): CA 53.511 53.511 54.278 -0.767 RESID 51 (D): CB 41.513 41.513 42.265 -0.752 RESID 51 (D): H 8.506 8.506 7.932 0.574 RESID 52 (A): N 123.354 123.354 124.887 -1.533 RESID 52 (A): HA 3.846 3.846 3.991 -0.145 RESID 52 (A): C 178.517 178.517 179.082 -0.565 RESID 52 (A): CA 55.598 55.598 55.687 -0.089 RESID 52 (A): CB 18.617 18.617 18.923 -0.306 RESID 52 (A): H 8.506 8.506 8.598 -0.092 RESID 53 (K): N 117.034 117.034 118.466 -1.432 RESID 53 (K): HA 3.598 3.598 4.002 -0.404 RESID 53 (K): C 179.171 179.171 178.108 1.063 RESID 53 (K): CA 60.402 60.402 59.786 0.616 RESID 53 (K): CB 32.058 32.058 32.078 -0.020 RESID 53 (K): H 8.407 8.407 8.279 0.128 RESID 54 (E): N 123.212 123.212 120.037 3.175 RESID 54 (E): HA 4.073 4.073 4.149 -0.076 RESID 54 (E): C 178.526 178.526 178.986 -0.460 RESID 54 (E): CA 59.744 59.744 59.151 0.592 RESID 54 (E): CB 29.338 29.338 29.555 -0.217 RESID 54 (E): H 8.005 8.005 7.694 0.311 RESID 55 (I): N 119.567 119.567 121.602 -2.035 RESID 55 (I): HA 3.429 3.429 3.704 -0.275 RESID 55 (I): C 177.999 177.999 178.262 -0.263 RESID 55 (I): CA 65.612 65.612 65.633 -0.021 RESID 55 (I): CB 38.711 38.711 37.829 0.882 RESID 55 (I): H 8.088 8.088 8.266 -0.178 RESID 56 (L): N 116.646 116.646 120.276 -3.630 RESID 56 (L): HA 4.004 4.004 4.119 -0.115 RESID 56 (L): C 178.636 178.636 179.316 -0.680 RESID 56 (L): CA 58.064 58.064 58.215 -0.151 RESID 56 (L): CB 42.944 42.944 40.583 2.361 RESID 56 (L): H 8.477 8.477 8.514 -0.037 RESID 57 (T): N 117.148 117.148 116.124 1.024 RESID 57 (T): HA 3.833 3.833 3.900 -0.066 RESID 57 (T): C 175.836 175.836 176.874 -1.038 RESID 57 (T): CA 67.615 67.615 67.370 0.245 RESID 57 (T): CB 68.860 68.860 68.585 0.275 RESID 57 (T): H 8.260 8.260 8.519 -0.259 RESID 58 (R): N 120.818 120.818 121.097 -0.279 RESID 58 (R): HA 4.248 4.248 4.055 0.193 RESID 58 (R): C 179.476 179.476 178.769 0.707 RESID 58 (R): CA 59.275 59.275 59.627 -0.352 RESID 58 (R): CB 30.548 30.548 30.104 0.444 RESID 58 (R): H 8.202 8.202 8.352 -0.150 RESID 59 (F): N 119.668 119.668 121.651 -1.983 RESID 59 (F): HA 4.748 4.748 4.418 0.330 RESID 59 (F): C 178.260 178.260 177.157 1.103 RESID 59 (F): CA 60.277 60.277 60.003 0.274 RESID 59 (F): CB 39.220 39.220 39.450 -0.230 RESID 59 (F): H 8.615 8.615 8.264 0.351 RESID 60 (K): N 123.687 123.687 119.641 4.046 RESID 60 (K): HA 3.487 3.487 3.825 -0.338 RESID 60 (K): C 177.801 177.801 178.173 -0.372 RESID 60 (K): CA 59.825 59.825 59.087 0.738 RESID 60 (K): CB 32.416 32.416 32.273 0.143 RESID 60 (K): H 8.800 8.800 8.574 0.226 RESID 61 (D): N 116.083 116.083 117.387 -1.304 RESID 61 (D): HA 4.593 4.593 4.496 0.097 RESID 61 (D): C 177.052 177.052 176.808 0.244 RESID 61 (D): CA 54.919 54.919 54.819 0.100 RESID 61 (D): CB 41.006 41.006 41.135 -0.128 RESID 61 (D): H 8.107 8.107 7.950 0.157 RESID 62 (G): N 107.294 107.294 105.818 1.476 RESID 62 (G): C 175.018 175.018 175.850 -0.832 RESID 62 (G): CA 45.385 45.385 45.256 0.129 RESID 62 (G): H 7.625 7.625 7.280 0.345 RESID 63 (G): N 109.718 109.718 108.451 1.267 RESID 63 (G): C 173.393 173.393 174.746 -1.353 RESID 63 (G): CA 45.737 45.737 45.087 0.649 RESID 63 (G): H 8.687 8.687 7.920 0.767 RESID 64 (L): N 119.332 119.332 122.473 -3.141 RESID 64 (L): HA 4.718 4.718 4.729 -0.011 RESID 64 (L): C 175.357 175.357 175.414 -0.057 RESID 64 (L): CA 53.937 53.937 53.773 0.165 RESID 64 (L): CB 47.077 47.077 44.869 2.208 RESID 64 (L): H 7.034 7.034 7.504 -0.470 RESID 65 (D): N 121.569 121.569 124.602 -3.033 RESID 65 (D): HA 4.793 4.793 4.826 -0.033 RESID 65 (D): C 175.652 175.652 176.892 -1.240 RESID 65 (D): CA 52.877 52.877 53.780 -0.903 RESID 65 (D): CB 41.818 41.818 43.116 -1.298 RESID 65 (D): H 8.287 8.287 8.664 -0.377 RESID 66 (R): N 120.199 120.199 120.851 -0.652 RESID 66 (R): HA 3.755 3.755 3.934 -0.179 RESID 66 (R): C 177.271 177.271 178.001 -0.730 RESID 66 (R): CA 60.564 60.564 59.497 1.067 RESID 66 (R): CB 30.849 30.849 30.136 0.714 RESID 66 (R): H 8.860 8.860 9.035 -0.175 RESID 67 (A): N 120.212 120.212 121.204 -0.992 RESID 67 (A): HA 4.084 4.084 4.429 -0.345 RESID 67 (A): C 181.015 181.015 179.495 1.520 RESID 67 (A): CA 55.176 55.176 54.721 0.455 RESID 67 (A): CB 17.841 17.841 18.220 -0.379 RESID 67 (A): H 8.339 8.339 8.178 0.161 RESID 68 (A): N 122.433 122.433 120.728 1.705 RESID 68 (A): HA 4.155 4.155 4.043 0.112 RESID 68 (A): C 180.071 180.071 179.349 0.722 RESID 68 (A): CA 54.950 54.950 54.763 0.187 RESID 68 (A): CB 19.247 19.247 18.390 0.858 RESID 68 (A): H 8.184 8.184 8.622 -0.438 RESID 69 (A): N 119.845 119.845 121.141 -1.296 RESID 69 (A): HA 3.832 3.832 3.842 -0.010 RESID 69 (A): C 178.826 178.826 179.769 -0.943 RESID 69 (A): CA 55.530 55.530 55.059 0.471 RESID 69 (A): CB 17.977 17.977 17.757 0.220 RESID 69 (A): H 8.511 8.511 8.266 0.245 RESID 70 (Q): N 116.137 116.137 118.124 -1.987 RESID 70 (Q): HA 3.600 3.600 3.826 -0.226 RESID 70 (Q): C 177.832 177.832 178.479 -0.647 RESID 70 (Q): CA 60.050 60.050 58.949 1.101 RESID 70 (Q): CB 28.175 28.175 28.551 -0.376 RESID 70 (Q): H 8.528 8.528 8.268 0.260 RESID 71 (A): N 120.118 120.118 123.143 -3.025 RESID 71 (A): HA 4.063 4.063 3.989 0.074 RESID 71 (A): C 180.495 180.495 179.357 1.138 RESID 71 (A): CA 55.178 55.178 55.305 -0.127 RESID 71 (A): CB 17.896 17.896 18.471 -0.575 RESID 71 (A): H 7.625 7.625 7.696 -0.071 RESID 72 (L): N 117.959 117.959 118.603 -0.644 RESID 72 (L): HA 4.173 4.173 4.252 -0.079 RESID 72 (L): C 180.674 180.674 179.692 0.982 RESID 72 (L): CA 57.554 57.554 57.246 0.308 RESID 72 (L): CB 42.767 42.767 42.069 0.698 RESID 72 (L): H 8.068 8.068 8.173 -0.105 RESID 73 (L): N 119.237 119.237 118.394 0.843 RESID 73 (L): HA 4.114 4.114 4.017 0.097 RESID 73 (L): C 177.691 177.691 178.954 -1.263 RESID 73 (L): CA 56.724 56.724 57.069 -0.345 RESID 73 (L): CB 42.589 42.589 41.855 0.734 RESID 73 (L): H 8.251 8.251 8.038 0.213 RESID 74 (A): N 120.421 120.421 119.382 1.039 RESID 74 (A): HA 4.288 4.288 4.328 -0.040 RESID 74 (A): C 178.222 178.222 177.878 0.344 RESID 74 (A): CA 52.861 52.861 52.194 0.667 RESID 74 (A): CB 19.198 19.198 19.070 0.128 RESID 74 (A): H 7.765 7.765 7.981 -0.216 RESID 75 (G): N 106.485 106.485 106.124 0.361 RESID 75 (G): C 174.299 174.299 174.783 -0.484 RESID 75 (G): CA 45.787 45.787 45.085 0.702 RESID 75 (G): H 7.895 7.895 7.554 0.341 RESID 76 (R): N 119.703 119.703 120.966 -1.263 RESID 76 (R): HA 4.502 4.502 4.573 -0.071 RESID 76 (R): C 175.750 175.750 176.239 -0.489 RESID 76 (R): CA 55.407 55.407 55.358 0.049 RESID 76 (R): CB 31.303 31.303 31.614 -0.311 RESID 76 (R): H 8.110 8.110 8.316 -0.206 RESID 77 (T): N 116.771 116.771 114.198 2.573 RESID 77 (T): HA 4.582 4.582 4.551 0.031 RESID 77 (T): CA 59.920 59.920 59.734 0.186 RESID 77 (T): CB 69.810 69.810 68.269 1.541 RESID 77 (T): H 8.181 8.181 8.184 -0.003 RESID 78 (P): HA 4.368 4.368 4.389 -0.021 RESID 78 (P): C 176.366 176.366 177.588 -1.222 RESID 78 (P): CA 63.154 63.154 63.228 -0.074 RESID 78 (P): CB 32.108 32.108 31.797 0.311 RESID 79 (A): N 124.715 124.715 118.794 5.921 RESID 79 (A): HA 4.246 4.246 3.959 0.287 RESID 79 (A): C 177.314 177.314 177.218 0.096 RESID 79 (A): CA 52.398 52.398 52.743 -0.345 RESID 79 (A): CB 19.306 19.306 17.937 1.369 RESID 79 (A): H 8.417 8.417 8.619 -0.202 RESID 80 (A): N 123.467 123.467 121.480 1.987 RESID 80 (A): HA 4.290 4.290 4.295 -0.005 RESID 80 (A): C 177.000 177.000 176.563 0.437 RESID 80 (A): CA 52.010 52.010 52.195 -0.185 RESID 80 (A): CB 19.447 19.447 19.699 -0.252 RESID 80 (A): H 8.232 8.232 8.023 0.209 RESID 81 (A): N 125.029 125.029 123.379 1.650 RESID 81 (A): HA 4.562 4.562 4.683 -0.121 RESID 81 (A): CA 50.431 50.431 50.405 0.026 RESID 81 (A): CB 19.480 19.480 20.183 -0.703 RESID 81 (A): H 8.250 8.250 8.156 0.094 RESID 82 (P): HA 4.412 4.412 4.444 -0.032 RESID 82 (P): C 176.531 176.531 176.408 0.123 RESID 82 (P): CA 62.998 62.998 62.913 0.085 RESID 82 (P): CB 32.083 32.083 30.991 1.091 RESID 83 (R): N 122.956 122.956 123.568 -0.612 RESID 83 (R): HA 4.611 4.611 4.116 0.495 RESID 83 (R): CA 53.778 53.778 55.946 -2.168 RESID 83 (R): CB 30.242 30.242 28.886 1.356 RESID 83 (R): H 8.384 8.384 8.143 0.241 N HA C CA CB H RESID 3 (G): 2.213 ----- -0.722 -0.140 ----- 0.327 RESID 4 (S): -0.698 0.342 -0.029 -0.396 1.426 -0.334 RESID 5 (Y): 1.675 0.215 -0.276 -2.124 -0.514 0.595 RESID 6 (T): -4.791 0.013 0.753 0.439 1.060 0.514 RESID 7 (G): 1.060 ----- 0.246 0.579 ----- 1.250 RESID 8 (A): -0.878 -0.237 1.459 0.598 -1.298 -0.119 RESID 9 (G): -0.731 ----- 1.301 -0.370 ----- -0.313 RESID 10 (E): 2.289 -0.053 ----- -0.340 -0.442 -0.454 RESID 11 (P): ----- 0.003 0.985 -0.290 -0.072 ----- RESID 12 (S): 0.309 -0.157 -0.198 0.964 -0.451 1.029 RESID 13 (Q): -4.324 0.010 1.240 -0.675 0.080 -0.290 RESID 14 (A): 0.646 0.033 0.292 -0.672 0.407 0.504 RESID 15 (D): -0.141 0.037 -0.386 -1.405 0.093 0.357 RESID 16 (L): 2.100 0.099 -0.109 -0.330 0.050 0.095 RESID 17 (D): 0.079 0.003 0.311 0.421 0.670 0.138 RESID 18 (A): -0.904 -0.017 1.279 -0.087 -0.244 0.119 RESID 19 (L): 2.151 -0.045 -0.346 0.894 0.184 0.280 RESID 20 (L): 0.830 -0.193 0.798 -0.035 -1.484 -0.137 RESID 21 (S): 1.354 0.086 -1.172 1.263 -0.176 -0.064 RESID 22 (A): 0.762 -0.130 1.664 0.490 -0.305 0.366 RESID 23 (V): 0.370 -0.057 1.826 1.012 0.810 0.961 RESID 24 (R): 2.078 -0.031 -0.242 1.195 -0.106 0.174 RESID 25 (D): -1.806 ----- -0.111 1.096 -0.779 0.343 RESID 26 (N): -0.067 0.092 -0.422 0.352 0.983 -0.104 RESID 27 (R): -0.930 -0.146 0.062 1.060 0.050 0.385 RESID 28 (L): -1.681 -0.064 0.251 0.425 1.652 -0.451 RESID 29 (S): 0.237 -0.114 -0.997 -0.574 0.352 0.383 RESID 30 (I): -2.448 -0.156 -0.427 0.775 -0.384 0.113 RESID 31 (E): -0.412 -0.303 0.453 1.488 -0.103 0.075 RESID 32 (Q): -0.743 -0.122 0.795 0.148 1.145 0.418 RESID 33 (A): 1.245 -0.205 -0.492 0.615 0.794 0.164 RESID 34 (V): -1.988 -0.445 1.023 0.702 -0.063 1.071 RESID 35 (T): -1.950 -0.366 -0.857 0.171 0.403 -0.474 RESID 36 (L): 0.906 -0.056 0.960 0.418 0.544 -0.431 RESID 37 (L): -0.474 -0.065 0.134 -1.086 -0.634 0.045 RESID 38 (T): 2.860 -0.311 ----- 1.596 -0.512 -0.393 RESID 39 (P): ----- 0.007 0.444 0.483 -0.023 ----- RESID 40 (R): -2.783 -0.570 0.408 2.007 -0.740 -0.188 RESID 41 (R): 0.982 -0.209 0.559 1.165 -0.674 -0.335 RESID 42 (G): 1.783 ----- ----- 0.277 ----- 0.352 RESID 44 (G): ----- ----- -0.265 ----- ----- ----- RESID 45 (S): 0.186 -0.029 0.374 0.586 0.145 -0.137 RESID 46 (G): 1.636 ----- 1.375 0.827 ----- 0.892 RESID 47 (G): 2.493 ----- 1.448 ----- ----- 0.367 RESID 48 (G): 1.348 ----- 0.406 ----- ----- 0.075 RESID 49 (S): 1.755 -0.242 0.793 2.220 0.121 0.635 RESID 50 (M): -0.704 -0.007 0.319 1.587 2.973 -0.516 RESID 51 (D): 1.313 0.002 -1.005 -0.767 -0.752 0.574 RESID 52 (A): -1.533 -0.145 -0.565 -0.089 -0.306 -0.092 RESID 53 (K): -1.432 -0.404 1.063 0.616 -0.020 0.128 RESID 54 (E): 3.175 -0.076 -0.460 0.592 -0.217 0.311 RESID 55 (I): -2.035 -0.275 -0.263 -0.021 0.882 -0.178 RESID 56 (L): -3.630 -0.115 -0.680 -0.151 2.361 -0.037 RESID 57 (T): 1.024 -0.066 -1.038 0.245 0.275 -0.259 RESID 58 (R): -0.279 0.193 0.707 -0.352 0.444 -0.150 RESID 59 (F): -1.983 0.330 1.103 0.274 -0.230 0.351 RESID 60 (K): 4.046 -0.338 -0.372 0.738 0.143 0.226 RESID 61 (D): -1.304 0.097 0.244 0.100 -0.128 0.157 RESID 62 (G): 1.476 ----- -0.832 0.129 ----- 0.345 RESID 63 (G): 1.267 ----- -1.353 0.649 ----- 0.767 RESID 64 (L): -3.141 -0.011 -0.057 0.165 2.208 -0.470 RESID 65 (D): -3.033 -0.033 -1.240 -0.903 -1.298 -0.377 RESID 66 (R): -0.652 -0.179 -0.730 1.067 0.714 -0.175 RESID 67 (A): -0.992 -0.345 1.520 0.455 -0.379 0.161 RESID 68 (A): 1.705 0.112 0.722 0.187 0.858 -0.438 RESID 69 (A): -1.296 -0.010 -0.943 0.471 0.220 0.245 RESID 70 (Q): -1.987 -0.226 -0.647 1.101 -0.376 0.260 RESID 71 (A): -3.025 0.074 1.138 -0.127 -0.575 -0.071 RESID 72 (L): -0.644 -0.079 0.982 0.308 0.698 -0.105 RESID 73 (L): 0.843 0.097 -1.263 -0.345 0.734 0.213 RESID 74 (A): 1.039 -0.040 0.344 0.667 0.128 -0.216 RESID 75 (G): 0.361 ----- -0.484 0.702 ----- 0.341 RESID 76 (R): -1.263 -0.071 -0.489 0.049 -0.311 -0.206 RESID 77 (T): 2.573 0.031 ----- 0.186 1.541 -0.003 RESID 78 (P): ----- -0.021 -1.222 -0.074 0.311 ----- RESID 79 (A): 5.921 0.287 0.096 -0.345 1.369 -0.202 RESID 80 (A): 1.987 -0.005 0.437 -0.185 -0.252 0.209 RESID 81 (A): 1.650 -0.121 ----- 0.026 -0.703 0.094 RESID 82 (P): ----- -0.032 0.123 0.085 1.091 ----- RESID 83 (R): -0.612 0.495 ----- -2.168 1.356 0.241 DATA CS_STAT_INFO N RMS: 1.950 ppm Count: 75 Average Difference: -0.059 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 85 Average Difference: 0.020 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 75 Average Difference: -0.130 +/- 0.811 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 78 Average Difference: -0.281 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 70 Average Difference: -0.206 +/- 0.842 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 75 Average Difference: -0.119 +/- 0.394 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.445 0.027 RESID 2 (P): C 177.459 177.459 177.889 -0.430 RESID 2 (P): CA 63.574 63.574 62.839 0.735 RESID 2 (P): CB 32.146 32.146 32.492 -0.346 RESID 3 (G): N 109.882 109.882 109.226 0.656 RESID 3 (G): C 174.103 174.103 173.865 0.238 RESID 3 (G): CA 45.272 45.272 45.331 -0.059 RESID 3 (G): H 8.645 8.645 8.850 -0.205 RESID 4 (S): N 115.534 115.534 114.680 0.854 RESID 4 (S): HA 4.438 4.438 4.634 -0.196 RESID 4 (S): C 174.137 174.137 173.365 0.772 RESID 4 (S): CA 58.319 58.319 57.578 0.741 RESID 4 (S): CB 63.864 63.864 64.235 -0.371 RESID 4 (S): H 8.127 8.127 8.468 -0.341 RESID 5 (Y): N 122.533 122.533 123.845 -1.312 RESID 5 (Y): HA 4.670 4.670 4.571 0.099 RESID 5 (Y): C 176.109 176.109 176.398 -0.289 RESID 5 (Y): CA 58.115 58.115 57.983 0.132 RESID 5 (Y): CB 38.855 38.855 39.232 -0.377 RESID 5 (Y): H 8.349 8.349 8.515 -0.166 RESID 6 (T): N 116.290 116.290 116.388 -0.098 RESID 6 (T): HA 4.305 4.305 4.069 0.236 RESID 6 (T): C 174.899 174.899 174.469 0.430 RESID 6 (T): CA 61.743 61.743 62.503 -0.760 RESID 6 (T): CB 69.859 69.859 68.867 0.992 RESID 6 (T): H 8.177 8.177 7.269 0.908 RESID 7 (G): N 110.576 110.576 110.927 -0.351 RESID 7 (G): C 173.596 173.596 174.192 -0.596 RESID 7 (G): CA 45.347 45.347 44.433 0.914 RESID 7 (G): H 7.646 7.646 8.172 -0.526 RESID 8 (A): N 123.499 123.499 122.688 0.811 RESID 8 (A): HA 4.355 4.355 4.425 -0.070 RESID 8 (A): C 178.119 178.119 178.212 -0.093 RESID 8 (A): CA 52.547 52.547 52.522 0.025 RESID 8 (A): CB 19.387 19.387 18.808 0.579 RESID 8 (A): H 8.171 8.171 8.693 -0.522 RESID 9 (G): N 108.467 108.467 107.488 0.979 RESID 9 (G): C 173.664 173.664 173.464 0.200 RESID 9 (G): CA 45.129 45.129 44.259 0.870 RESID 9 (G): H 8.398 8.398 7.607 0.791 RESID 10 (E): N 121.535 121.535 121.561 -0.026 RESID 10 (E): HA 4.598 4.598 4.478 0.120 RESID 10 (E): CA 54.252 54.252 54.342 -0.090 RESID 10 (E): CB 29.959 29.959 29.809 0.150 RESID 10 (E): H 8.230 8.230 8.354 -0.124 RESID 11 (P): HA 4.454 4.454 4.411 0.043 RESID 11 (P): C 176.799 176.799 176.297 0.502 RESID 11 (P): CA 63.302 63.302 63.251 0.051 RESID 11 (P): CB 32.024 32.024 31.883 0.141 RESID 12 (S): N 117.122 117.122 119.583 -2.461 RESID 12 (S): HA 4.469 4.469 4.516 -0.047 RESID 12 (S): C 174.904 174.904 176.127 -1.223 RESID 12 (S): CA 57.876 57.876 57.692 0.184 RESID 12 (S): CB 64.624 64.624 64.525 0.099 RESID 12 (S): H 8.721 8.721 8.482 0.239 RESID 13 (Q): N 121.678 121.678 124.873 -3.195 RESID 13 (Q): HA 4.120 4.120 3.965 0.155 RESID 13 (Q): C 178.113 178.113 177.241 0.872 RESID 13 (Q): CA 57.857 57.857 58.822 -0.965 RESID 13 (Q): CB 28.742 28.742 28.075 0.668 RESID 13 (Q): H 8.660 8.660 9.022 -0.362 RESID 14 (A): N 122.557 122.557 121.737 0.820 RESID 14 (A): HA 4.208 4.208 4.167 0.041 RESID 14 (A): C 179.168 179.168 179.172 -0.004 RESID 14 (A): CA 54.063 54.063 54.700 -0.637 RESID 14 (A): CB 18.974 18.974 18.009 0.965 RESID 14 (A): H 8.251 8.251 8.421 -0.170 RESID 15 (D): N 120.191 120.191 120.209 -0.018 RESID 15 (D): HA 4.495 4.495 4.505 -0.010 RESID 15 (D): C 178.121 178.121 178.546 -0.425 RESID 15 (D): CA 55.503 55.503 56.966 -1.463 RESID 15 (D): CB 40.585 40.585 40.767 -0.182 RESID 15 (D): H 8.049 8.049 7.719 0.330 RESID 16 (L): N 122.661 122.661 120.996 1.665 RESID 16 (L): HA 4.003 4.003 3.870 0.133 RESID 16 (L): C 178.320 178.320 178.413 -0.093 RESID 16 (L): CA 57.735 57.735 58.157 -0.422 RESID 16 (L): CB 41.917 41.917 41.841 0.076 RESID 16 (L): H 8.258 8.258 8.414 -0.156 RESID 17 (D): N 119.364 119.364 118.993 0.371 RESID 17 (D): HA 4.243 4.243 4.226 0.017 RESID 17 (D): C 178.534 178.534 178.149 0.385 RESID 17 (D): CA 58.094 58.094 57.656 0.438 RESID 17 (D): CB 41.455 41.455 40.740 0.715 RESID 17 (D): H 8.299 8.299 8.083 0.216 RESID 18 (A): N 121.057 121.057 122.136 -1.079 RESID 18 (A): HA 4.125 4.125 4.154 -0.029 RESID 18 (A): C 180.942 180.942 179.488 1.454 RESID 18 (A): CA 54.947 54.947 55.018 -0.071 RESID 18 (A): CB 18.217 18.217 18.415 -0.198 RESID 18 (A): H 7.851 7.851 7.460 0.391 RESID 19 (L): N 122.159 122.159 119.861 2.298 RESID 19 (L): HA 3.975 3.975 3.992 -0.017 RESID 19 (L): C 178.447 178.447 178.891 -0.444 RESID 19 (L): CA 58.814 58.814 57.772 1.042 RESID 19 (L): CB 42.373 42.373 42.160 0.213 RESID 19 (L): H 7.941 7.941 7.855 0.086 RESID 20 (L): N 119.065 119.065 118.483 0.582 RESID 20 (L): HA 3.710 3.710 3.912 -0.202 RESID 20 (L): C 179.763 179.763 178.938 0.825 RESID 20 (L): CA 58.397 58.397 58.246 0.151 RESID 20 (L): CB 39.866 39.866 41.410 -1.544 RESID 20 (L): H 8.454 8.454 8.620 -0.166 RESID 21 (S): N 115.603 115.603 114.796 0.807 RESID 21 (S): HA 4.199 4.199 4.154 0.045 RESID 21 (S): C 175.002 175.002 176.640 -1.638 RESID 21 (S): CA 62.502 62.502 61.638 0.864 RESID 21 (S): CB 62.806 62.806 63.070 -0.264 RESID 21 (S): H 8.248 8.248 8.394 -0.146 RESID 22 (A): N 123.437 123.437 123.609 -0.172 RESID 22 (A): HA 4.066 4.066 4.224 -0.158 RESID 22 (A): C 180.273 180.273 179.008 1.265 RESID 22 (A): CA 55.487 55.487 54.897 0.590 RESID 22 (A): CB 18.231 18.231 18.494 -0.263 RESID 22 (A): H 7.982 7.982 7.805 0.177 RESID 23 (V): N 119.580 119.580 119.665 -0.085 RESID 23 (V): HA 4.233 4.233 4.206 0.027 RESID 23 (V): C 180.144 180.144 178.110 2.034 RESID 23 (V): CA 65.474 65.474 64.286 1.188 RESID 23 (V): CB 32.211 32.211 32.101 0.110 RESID 23 (V): H 8.382 8.382 7.642 0.740 RESID 24 (R): N 122.585 122.585 121.172 1.413 RESID 24 (R): HA 3.921 3.921 4.089 -0.168 RESID 24 (R): C 177.169 177.169 177.330 -0.161 RESID 24 (R): CA 59.514 59.514 58.127 1.387 RESID 24 (R): CB 29.895 29.895 30.016 -0.121 RESID 24 (R): H 8.589 8.589 8.479 0.110 RESID 25 (D): N 115.538 115.538 116.763 -1.225 RESID 25 (D): C 175.579 175.579 175.610 -0.031 RESID 25 (D): CA 54.353 54.353 52.940 1.413 RESID 25 (D): CB 40.715 40.715 40.697 0.018 RESID 25 (D): H 8.083 8.083 7.738 0.345 RESID 26 (N): N 113.668 113.668 115.688 -2.020 RESID 26 (N): HA 4.492 4.492 4.411 0.081 RESID 26 (N): C 174.953 174.953 175.623 -0.670 RESID 26 (N): CA 55.223 55.223 54.498 0.725 RESID 26 (N): CB 37.451 37.451 37.680 -0.229 RESID 26 (N): H 7.860 7.860 7.895 -0.035 RESID 27 (R): N 117.078 117.078 115.995 1.083 RESID 27 (R): HA 4.303 4.303 4.283 0.020 RESID 27 (R): C 176.011 176.011 175.852 0.159 RESID 27 (R): CA 57.582 57.582 56.870 0.712 RESID 27 (R): CB 31.374 31.374 31.379 -0.005 RESID 27 (R): H 8.700 8.700 8.380 0.320 RESID 28 (L): N 119.538 119.538 120.627 -1.089 RESID 28 (L): HA 4.626 4.626 4.680 -0.054 RESID 28 (L): C 175.563 175.563 175.371 0.192 RESID 28 (L): CA 53.403 53.403 53.008 0.395 RESID 28 (L): CB 46.720 46.720 45.194 1.526 RESID 28 (L): H 7.101 7.101 7.589 -0.488 RESID 29 (S): N 119.714 119.714 120.415 -0.701 RESID 29 (S): HA 4.512 4.512 4.745 -0.233 RESID 29 (S): C 174.769 174.769 175.669 -0.900 RESID 29 (S): CA 56.883 56.883 57.079 -0.196 RESID 29 (S): CB 65.067 65.067 64.911 0.156 RESID 29 (S): H 8.885 8.885 8.724 0.161 RESID 30 (I): N 121.990 121.990 123.995 -2.005 RESID 30 (I): HA 3.564 3.564 3.742 -0.178 RESID 30 (I): C 177.419 177.419 177.853 -0.434 RESID 30 (I): CA 65.706 65.706 64.918 0.788 RESID 30 (I): CB 37.132 37.132 36.851 0.281 RESID 30 (I): H 8.953 8.953 8.840 0.113 RESID 31 (E): N 117.222 117.222 118.797 -1.575 RESID 31 (E): HA 3.863 3.863 4.140 -0.277 RESID 31 (E): C 179.559 179.559 179.192 0.367 RESID 31 (E): CA 60.514 60.514 59.543 0.971 RESID 31 (E): CB 29.046 29.046 28.634 0.412 RESID 31 (E): H 8.669 8.669 8.711 -0.042 RESID 32 (Q): N 118.595 118.595 119.192 -0.597 RESID 32 (Q): HA 4.045 4.045 4.128 -0.083 RESID 32 (Q): C 179.113 179.113 178.153 0.960 RESID 32 (Q): CA 58.501 58.501 58.752 -0.251 RESID 32 (Q): CB 29.286 29.286 28.421 0.865 RESID 32 (Q): H 7.949 7.949 8.382 -0.433 RESID 33 (A): N 123.062 123.062 121.885 1.177 RESID 33 (A): HA 3.913 3.913 4.123 -0.210 RESID 33 (A): C 178.918 178.918 179.832 -0.914 RESID 33 (A): CA 55.538 55.538 54.891 0.647 RESID 33 (A): CB 19.146 19.146 18.320 0.826 RESID 33 (A): H 8.520 8.520 8.317 0.203 RESID 34 (V): N 115.551 115.551 118.103 -2.552 RESID 34 (V): HA 3.383 3.383 3.667 -0.284 RESID 34 (V): C 179.013 179.013 177.836 1.177 RESID 34 (V): CA 67.031 67.031 66.408 0.623 RESID 34 (V): CB 31.575 31.575 31.872 -0.297 RESID 34 (V): H 8.469 8.469 7.556 0.912 RESID 35 (T): N 114.806 114.806 115.162 -0.356 RESID 35 (T): HA 4.012 4.012 4.128 -0.116 RESID 35 (T): C 176.151 176.151 176.031 0.120 RESID 35 (T): CA 65.944 65.944 65.424 0.520 RESID 35 (T): CB 68.902 68.902 68.794 0.108 RESID 35 (T): H 7.598 7.598 7.920 -0.322 RESID 36 (L): N 120.922 120.922 119.272 1.650 RESID 36 (L): HA 4.183 4.183 4.245 -0.062 RESID 36 (L): C 177.940 177.940 177.748 0.192 RESID 36 (L): CA 56.610 56.610 56.245 0.365 RESID 36 (L): CB 42.277 42.277 42.276 0.001 RESID 36 (L): H 7.516 7.516 7.998 -0.482 RESID 37 (L): N 118.066 118.066 118.434 -0.368 RESID 37 (L): HA 4.337 4.337 4.243 0.094 RESID 37 (L): C 177.013 177.013 177.114 -0.101 RESID 37 (L): CA 54.877 54.877 55.962 -1.085 RESID 37 (L): CB 43.021 43.021 42.407 0.614 RESID 37 (L): H 7.444 7.444 7.141 0.303 RESID 38 (T): N 116.689 116.689 117.008 -0.319 RESID 38 (T): HA 4.469 4.469 4.393 0.076 RESID 38 (T): CA 61.736 61.736 62.067 -0.331 RESID 38 (T): CB 69.544 69.544 68.670 0.874 RESID 38 (T): H 7.925 7.925 7.590 0.335 RESID 39 (P): HA 4.473 4.473 4.601 -0.128 RESID 39 (P): C 177.055 177.055 177.239 -0.184 RESID 39 (P): CA 63.505 63.505 62.022 1.483 RESID 39 (P): CB 32.140 32.140 32.665 -0.525 RESID 40 (R): N 120.701 120.701 119.782 0.919 RESID 40 (R): HA 4.307 4.307 4.225 0.082 RESID 40 (R): C 176.527 176.527 176.321 0.206 RESID 40 (R): CA 56.307 56.307 57.595 -1.288 RESID 40 (R): CB 30.797 30.797 30.443 0.354 RESID 40 (R): H 8.384 8.384 8.606 -0.222 RESID 41 (R): N 121.467 121.467 119.388 2.079 RESID 41 (R): HA 4.381 4.381 4.429 -0.048 RESID 41 (R): C 176.791 176.791 176.778 0.013 RESID 41 (R): CA 56.227 56.227 55.345 0.882 RESID 41 (R): CB 30.869 30.869 31.096 -0.228 RESID 41 (R): H 8.367 8.367 7.717 0.650 RESID 42 (G): N 110.418 110.418 111.061 -0.643 RESID 42 (G): CA 45.347 45.347 45.023 0.324 RESID 42 (G): H 8.538 8.538 8.740 -0.202 RESID 44 (G): C 174.487 174.487 173.833 0.654 RESID 45 (S): N 115.788 115.788 114.701 1.087 RESID 45 (S): HA 4.515 4.515 4.259 0.256 RESID 45 (S): C 175.337 175.337 174.712 0.625 RESID 45 (S): CA 58.590 58.590 57.851 0.739 RESID 45 (S): CB 63.920 63.920 63.162 0.758 RESID 45 (S): H 8.422 8.422 8.377 0.045 RESID 46 (G): N 111.003 111.003 108.219 2.784 RESID 46 (G): C 174.837 174.837 175.979 -1.142 RESID 46 (G): CA 45.497 45.497 44.444 1.053 RESID 46 (G): H 8.600 8.600 7.968 0.632 RESID 47 (G): N 108.933 108.933 108.394 0.539 RESID 47 (G): C 174.864 174.864 174.838 0.026 RESID 47 (G): H 8.398 8.398 8.761 -0.363 RESID 48 (G): N 108.905 108.905 110.466 -1.561 RESID 48 (G): C 174.496 174.496 176.073 -1.577 RESID 48 (G): H 8.418 8.418 7.933 0.485 RESID 49 (S): N 115.575 115.575 121.149 -5.574 RESID 49 (S): HA 4.439 4.439 4.481 -0.042 RESID 49 (S): C 174.539 174.539 173.602 0.937 RESID 49 (S): CA 58.826 58.826 58.680 0.146 RESID 49 (S): CB 64.100 64.100 62.227 1.873 RESID 49 (S): H 8.292 8.292 8.455 -0.163 RESID 50 (M): N 121.907 121.907 122.061 -0.154 RESID 50 (M): HA 4.445 4.445 4.528 -0.083 RESID 50 (M): C 175.456 175.456 174.988 0.468 RESID 50 (M): CA 55.951 55.951 55.305 0.646 RESID 50 (M): CB 33.967 33.967 33.690 0.277 RESID 50 (M): H 8.310 8.310 7.570 0.740 RESID 51 (D): N 122.904 122.904 124.393 -1.489 RESID 51 (D): HA 4.641 4.641 4.936 -0.295 RESID 51 (D): C 176.239 176.239 175.851 0.388 RESID 51 (D): CA 53.511 53.511 53.728 -0.217 RESID 51 (D): CB 41.513 41.513 44.030 -2.517 RESID 51 (D): H 8.506 8.506 8.652 -0.146 RESID 52 (A): N 123.354 123.354 126.763 -3.409 RESID 52 (A): HA 3.846 3.846 3.946 -0.100 RESID 52 (A): C 178.517 178.517 178.897 -0.380 RESID 52 (A): CA 55.598 55.598 55.320 0.278 RESID 52 (A): CB 18.617 18.617 18.470 0.147 RESID 52 (A): H 8.506 8.506 8.770 -0.264 RESID 53 (K): N 117.034 117.034 118.847 -1.813 RESID 53 (K): HA 3.598 3.598 4.066 -0.468 RESID 53 (K): C 179.171 179.171 178.813 0.358 RESID 53 (K): CA 60.402 60.402 59.308 1.094 RESID 53 (K): CB 32.058 32.058 31.652 0.406 RESID 53 (K): H 8.407 8.407 8.525 -0.118 RESID 54 (E): N 123.212 123.212 119.424 3.788 RESID 54 (E): HA 4.073 4.073 4.144 -0.071 RESID 54 (E): C 178.526 178.526 178.843 -0.317 RESID 54 (E): CA 59.744 59.744 59.120 0.624 RESID 54 (E): CB 29.338 29.338 29.044 0.294 RESID 54 (E): H 8.005 8.005 8.408 -0.403 RESID 55 (I): N 119.567 119.567 120.812 -1.245 RESID 55 (I): HA 3.429 3.429 3.731 -0.302 RESID 55 (I): C 177.999 177.999 178.255 -0.256 RESID 55 (I): CA 65.612 65.612 65.602 0.010 RESID 55 (I): CB 38.711 38.711 37.853 0.858 RESID 55 (I): H 8.088 8.088 8.176 -0.088 RESID 56 (L): N 116.646 116.646 120.281 -3.635 RESID 56 (L): HA 4.004 4.004 4.153 -0.149 RESID 56 (L): C 178.636 178.636 179.579 -0.943 RESID 56 (L): CA 58.064 58.064 58.252 -0.188 RESID 56 (L): CB 42.944 42.944 40.405 2.539 RESID 56 (L): H 8.477 8.477 8.614 -0.137 RESID 57 (T): N 117.148 117.148 115.818 1.330 RESID 57 (T): HA 3.833 3.833 4.030 -0.197 RESID 57 (T): C 175.836 175.836 177.012 -1.176 RESID 57 (T): CA 67.615 67.615 67.167 0.448 RESID 57 (T): CB 68.860 68.860 68.402 0.458 RESID 57 (T): H 8.260 8.260 8.363 -0.103 RESID 58 (R): N 120.818 120.818 121.194 -0.376 RESID 58 (R): HA 4.248 4.248 4.039 0.209 RESID 58 (R): C 179.476 179.476 178.432 1.044 RESID 58 (R): CA 59.275 59.275 59.611 -0.336 RESID 58 (R): CB 30.548 30.548 30.081 0.467 RESID 58 (R): H 8.202 8.202 8.272 -0.070 RESID 59 (F): N 119.668 119.668 121.275 -1.607 RESID 59 (F): HA 4.748 4.748 4.522 0.226 RESID 59 (F): C 178.260 178.260 178.379 -0.119 RESID 59 (F): CA 60.277 60.277 60.379 -0.102 RESID 59 (F): CB 39.220 39.220 39.138 0.082 RESID 59 (F): H 8.615 8.615 8.535 0.080 RESID 60 (K): N 123.687 123.687 118.760 4.927 RESID 60 (K): HA 3.487 3.487 3.742 -0.255 RESID 60 (K): C 177.801 177.801 177.783 0.018 RESID 60 (K): CA 59.825 59.825 58.836 0.989 RESID 60 (K): CB 32.416 32.416 32.246 0.170 RESID 60 (K): H 8.800 8.800 8.297 0.503 RESID 61 (D): N 116.083 116.083 116.845 -0.762 RESID 61 (D): HA 4.593 4.593 4.606 -0.013 RESID 61 (D): C 177.052 177.052 176.646 0.406 RESID 61 (D): CA 54.919 54.919 54.558 0.361 RESID 61 (D): CB 41.006 41.006 41.126 -0.119 RESID 61 (D): H 8.107 8.107 7.926 0.181 RESID 62 (G): N 107.294 107.294 106.614 0.680 RESID 62 (G): C 175.018 175.018 175.792 -0.774 RESID 62 (G): CA 45.385 45.385 45.199 0.186 RESID 62 (G): H 7.625 7.625 7.615 0.010 RESID 63 (G): N 109.718 109.718 108.049 1.669 RESID 63 (G): C 173.393 173.393 174.203 -0.810 RESID 63 (G): CA 45.737 45.737 44.893 0.844 RESID 63 (G): H 8.687 8.687 8.224 0.463 RESID 64 (L): N 119.332 119.332 120.762 -1.430 RESID 64 (L): HA 4.718 4.718 4.713 0.005 RESID 64 (L): C 175.357 175.357 175.451 -0.094 RESID 64 (L): CA 53.937 53.937 54.049 -0.112 RESID 64 (L): CB 47.077 47.077 45.256 1.821 RESID 64 (L): H 7.034 7.034 7.282 -0.248 RESID 65 (D): N 121.569 121.569 125.065 -3.496 RESID 65 (D): HA 4.793 4.793 4.868 -0.075 RESID 65 (D): C 175.652 175.652 177.334 -1.682 RESID 65 (D): CA 52.877 52.877 54.559 -1.681 RESID 65 (D): CB 41.818 41.818 42.858 -1.040 RESID 65 (D): H 8.287 8.287 8.677 -0.390 RESID 66 (R): N 120.199 120.199 123.119 -2.920 RESID 66 (R): HA 3.755 3.755 3.752 0.003 RESID 66 (R): C 177.271 177.271 177.941 -0.670 RESID 66 (R): CA 60.564 60.564 59.951 0.613 RESID 66 (R): CB 30.849 30.849 30.263 0.586 RESID 66 (R): H 8.860 8.860 8.961 -0.101 RESID 67 (A): N 120.212 120.212 120.732 -0.520 RESID 67 (A): HA 4.084 4.084 4.363 -0.279 RESID 67 (A): C 181.015 181.015 179.669 1.346 RESID 67 (A): CA 55.176 55.176 54.976 0.200 RESID 67 (A): CB 17.841 17.841 18.185 -0.344 RESID 67 (A): H 8.339 8.339 8.436 -0.097 RESID 68 (A): N 122.433 122.433 121.199 1.234 RESID 68 (A): HA 4.155 4.155 3.969 0.186 RESID 68 (A): C 180.071 180.071 179.132 0.939 RESID 68 (A): CA 54.950 54.950 54.654 0.296 RESID 68 (A): CB 19.247 19.247 18.297 0.950 RESID 68 (A): H 8.184 8.184 7.621 0.563 RESID 69 (A): N 119.845 119.845 121.423 -1.578 RESID 69 (A): HA 3.832 3.832 3.866 -0.034 RESID 69 (A): C 178.826 178.826 179.704 -0.878 RESID 69 (A): CA 55.530 55.530 55.129 0.401 RESID 69 (A): CB 17.977 17.977 17.869 0.108 RESID 69 (A): H 8.511 8.511 8.428 0.083 RESID 70 (Q): N 116.137 116.137 118.255 -2.118 RESID 70 (Q): HA 3.600 3.600 3.810 -0.210 RESID 70 (Q): C 177.832 177.832 178.478 -0.646 RESID 70 (Q): CA 60.050 60.050 59.007 1.043 RESID 70 (Q): CB 28.175 28.175 28.545 -0.370 RESID 70 (Q): H 8.528 8.528 8.270 0.258 RESID 71 (A): N 120.118 120.118 122.941 -2.823 RESID 71 (A): HA 4.063 4.063 3.996 0.067 RESID 71 (A): C 180.495 180.495 179.504 0.991 RESID 71 (A): CA 55.178 55.178 55.215 -0.037 RESID 71 (A): CB 17.896 17.896 18.548 -0.652 RESID 71 (A): H 7.625 7.625 7.782 -0.157 RESID 72 (L): N 117.959 117.959 119.074 -1.115 RESID 72 (L): HA 4.173 4.173 4.152 0.021 RESID 72 (L): C 180.674 180.674 179.531 1.143 RESID 72 (L): CA 57.554 57.554 57.411 0.143 RESID 72 (L): CB 42.767 42.767 41.471 1.296 RESID 72 (L): H 8.068 8.068 8.131 -0.063 RESID 73 (L): N 119.237 119.237 119.334 -0.097 RESID 73 (L): HA 4.114 4.114 4.024 0.090 RESID 73 (L): C 177.691 177.691 178.460 -0.769 RESID 73 (L): CA 56.724 56.724 57.301 -0.577 RESID 73 (L): CB 42.589 42.589 41.746 0.843 RESID 73 (L): H 8.251 8.251 8.237 0.014 RESID 74 (A): N 120.421 120.421 118.939 1.482 RESID 74 (A): HA 4.288 4.288 4.257 0.031 RESID 74 (A): C 178.222 178.222 177.841 0.381 RESID 74 (A): CA 52.861 52.861 51.897 0.964 RESID 74 (A): CB 19.198 19.198 19.190 0.008 RESID 74 (A): H 7.765 7.765 8.032 -0.267 RESID 75 (G): N 106.485 106.485 106.665 -0.180 RESID 75 (G): C 174.299 174.299 174.051 0.248 RESID 75 (G): CA 45.787 45.787 45.272 0.515 RESID 75 (G): H 7.895 7.895 7.572 0.323 RESID 76 (R): N 119.703 119.703 118.522 1.181 RESID 76 (R): HA 4.502 4.502 4.734 -0.232 RESID 76 (R): C 175.750 175.750 174.888 0.862 RESID 76 (R): CA 55.407 55.407 53.935 1.472 RESID 76 (R): CB 31.303 31.303 33.291 -1.988 RESID 76 (R): H 8.110 8.110 8.114 -0.004 RESID 77 (T): N 116.771 116.771 114.326 2.445 RESID 77 (T): HA 4.582 4.582 4.476 0.106 RESID 77 (T): CA 59.920 59.920 59.995 -0.075 RESID 77 (T): CB 69.810 69.810 69.010 0.800 RESID 77 (T): H 8.181 8.181 8.322 -0.141 RESID 78 (P): HA 4.368 4.368 4.414 -0.046 RESID 78 (P): C 176.366 176.366 176.714 -0.348 RESID 78 (P): CA 63.154 63.154 62.950 0.204 RESID 78 (P): CB 32.108 32.108 32.121 -0.013 RESID 79 (A): N 124.715 124.715 126.476 -1.761 RESID 79 (A): HA 4.246 4.246 4.280 -0.034 RESID 79 (A): C 177.314 177.314 177.096 0.218 RESID 79 (A): CA 52.398 52.398 51.735 0.663 RESID 79 (A): CB 19.306 19.306 19.195 0.111 RESID 79 (A): H 8.417 8.417 8.094 0.323 RESID 80 (A): N 123.467 123.467 122.663 0.804 RESID 80 (A): HA 4.290 4.290 4.457 -0.167 RESID 80 (A): C 177.000 177.000 177.317 -0.317 RESID 80 (A): CA 52.010 52.010 51.660 0.350 RESID 80 (A): CB 19.447 19.447 19.700 -0.253 RESID 80 (A): H 8.232 8.232 8.251 -0.019 RESID 81 (A): N 125.029 125.029 124.100 0.929 RESID 81 (A): HA 4.562 4.562 4.499 0.063 RESID 81 (A): CA 50.431 50.431 50.550 -0.119 RESID 81 (A): CB 19.480 19.480 19.065 0.415 RESID 81 (A): H 8.250 8.250 8.217 0.033 RESID 82 (P): HA 4.412 4.412 4.491 -0.079 RESID 82 (P): C 176.531 176.531 176.025 0.506 RESID 82 (P): CA 62.998 62.998 63.168 -0.170 RESID 82 (P): CB 32.083 32.083 31.931 0.152 RESID 83 (R): N 122.956 122.956 120.344 2.612 RESID 83 (R): HA 4.611 4.611 4.736 -0.125 RESID 83 (R): CA 53.778 53.778 53.972 -0.194 RESID 83 (R): CB 30.242 30.242 32.135 -1.893 RESID 83 (R): H 8.384 8.384 7.892 0.492 N HA C CA CB H RESID 3 (G): 0.656 ----- 0.238 -0.059 ----- -0.205 RESID 4 (S): 0.854 -0.196 0.772 0.741 -0.371 -0.341 RESID 5 (Y): -1.312 0.099 -0.289 0.132 -0.377 -0.166 RESID 6 (T): -0.098 0.236 0.430 -0.760 0.992 0.908 RESID 7 (G): -0.351 ----- -0.596 0.914 ----- -0.526 RESID 8 (A): 0.811 -0.070 -0.093 0.025 0.579 -0.522 RESID 9 (G): 0.979 ----- 0.200 0.870 ----- 0.791 RESID 10 (E): -0.026 0.120 ----- -0.090 0.150 -0.124 RESID 11 (P): ----- 0.043 0.502 0.051 0.141 ----- RESID 12 (S): -2.461 -0.047 -1.223 0.184 0.099 0.239 RESID 13 (Q): -3.195 0.155 0.872 -0.965 0.668 -0.362 RESID 14 (A): 0.820 0.041 -0.004 -0.637 0.965 -0.170 RESID 15 (D): -0.018 -0.010 -0.425 -1.463 -0.182 0.330 RESID 16 (L): 1.665 0.133 -0.093 -0.422 0.076 -0.156 RESID 17 (D): 0.371 0.017 0.385 0.438 0.715 0.216 RESID 18 (A): -1.079 -0.029 1.454 -0.071 -0.198 0.391 RESID 19 (L): 2.298 -0.017 -0.444 1.042 0.213 0.086 RESID 20 (L): 0.582 -0.202 0.825 0.151 -1.544 -0.166 RESID 21 (S): 0.807 0.045 -1.638 0.864 -0.264 -0.146 RESID 22 (A): -0.172 -0.158 1.265 0.590 -0.263 0.177 RESID 23 (V): -0.085 0.027 2.034 1.188 0.110 0.740 RESID 24 (R): 1.413 -0.168 -0.161 1.387 -0.121 0.110 RESID 25 (D): -1.225 ----- -0.031 1.413 0.018 0.345 RESID 26 (N): -2.020 0.081 -0.670 0.725 -0.229 -0.035 RESID 27 (R): 1.083 0.020 0.159 0.712 -0.005 0.320 RESID 28 (L): -1.089 -0.054 0.192 0.395 1.526 -0.488 RESID 29 (S): -0.701 -0.233 -0.900 -0.196 0.156 0.161 RESID 30 (I): -2.005 -0.178 -0.434 0.788 0.281 0.113 RESID 31 (E): -1.575 -0.277 0.367 0.971 0.412 -0.042 RESID 32 (Q): -0.597 -0.083 0.960 -0.251 0.865 -0.433 RESID 33 (A): 1.177 -0.210 -0.914 0.647 0.826 0.203 RESID 34 (V): -2.552 -0.284 1.177 0.623 -0.297 0.912 RESID 35 (T): -0.356 -0.116 0.120 0.520 0.108 -0.322 RESID 36 (L): 1.650 -0.062 0.192 0.365 0.001 -0.482 RESID 37 (L): -0.368 0.094 -0.101 -1.085 0.614 0.303 RESID 38 (T): -0.319 0.076 ----- -0.331 0.874 0.335 RESID 39 (P): ----- -0.128 -0.184 1.483 -0.525 ----- RESID 40 (R): 0.919 0.082 0.206 -1.288 0.354 -0.222 RESID 41 (R): 2.079 -0.048 0.013 0.882 -0.228 0.650 RESID 42 (G): -0.643 ----- ----- 0.324 ----- -0.202 RESID 44 (G): ----- ----- 0.654 ----- ----- ----- RESID 45 (S): 1.087 0.256 0.625 0.739 0.758 0.045 RESID 46 (G): 2.784 ----- -1.142 1.053 ----- 0.632 RESID 47 (G): 0.539 ----- 0.026 ----- ----- -0.363 RESID 48 (G): -1.561 ----- -1.577 ----- ----- 0.485 RESID 49 (S): -5.574 -0.042 0.937 0.146 1.873 -0.163 RESID 50 (M): -0.154 -0.083 0.468 0.646 0.277 0.740 RESID 51 (D): -1.489 -0.295 0.388 -0.217 -2.517 -0.146 RESID 52 (A): -3.409 -0.100 -0.380 0.278 0.147 -0.264 RESID 53 (K): -1.813 -0.468 0.358 1.094 0.406 -0.118 RESID 54 (E): 3.788 -0.071 -0.317 0.624 0.294 -0.403 RESID 55 (I): -1.245 -0.302 -0.256 0.010 0.858 -0.088 RESID 56 (L): -3.635 -0.149 -0.943 -0.188 2.539 -0.137 RESID 57 (T): 1.330 -0.197 -1.176 0.448 0.458 -0.103 RESID 58 (R): -0.376 0.209 1.044 -0.336 0.467 -0.070 RESID 59 (F): -1.607 0.226 -0.119 -0.102 0.082 0.080 RESID 60 (K): 4.927 -0.255 0.018 0.989 0.170 0.503 RESID 61 (D): -0.762 -0.013 0.406 0.361 -0.119 0.181 RESID 62 (G): 0.680 ----- -0.774 0.186 ----- 0.010 RESID 63 (G): 1.669 ----- -0.810 0.844 ----- 0.463 RESID 64 (L): -1.430 0.005 -0.094 -0.112 1.821 -0.248 RESID 65 (D): -3.496 -0.075 -1.682 -1.681 -1.040 -0.390 RESID 66 (R): -2.920 0.003 -0.670 0.613 0.586 -0.101 RESID 67 (A): -0.520 -0.279 1.346 0.200 -0.344 -0.097 RESID 68 (A): 1.234 0.186 0.939 0.296 0.950 0.563 RESID 69 (A): -1.578 -0.034 -0.878 0.401 0.108 0.083 RESID 70 (Q): -2.118 -0.210 -0.646 1.043 -0.370 0.258 RESID 71 (A): -2.823 0.067 0.991 -0.037 -0.652 -0.157 RESID 72 (L): -1.115 0.021 1.143 0.143 1.296 -0.063 RESID 73 (L): -0.097 0.090 -0.769 -0.577 0.843 0.014 RESID 74 (A): 1.482 0.031 0.381 0.964 0.008 -0.267 RESID 75 (G): -0.180 ----- 0.248 0.515 ----- 0.323 RESID 76 (R): 1.181 -0.232 0.862 1.472 -1.988 -0.004 RESID 77 (T): 2.445 0.106 ----- -0.075 0.800 -0.141 RESID 78 (P): ----- -0.046 -0.348 0.204 -0.013 ----- RESID 79 (A): -1.761 -0.034 0.218 0.663 0.111 0.323 RESID 80 (A): 0.804 -0.167 -0.317 0.350 -0.253 -0.019 RESID 81 (A): 0.929 0.063 ----- -0.119 0.415 0.033 RESID 82 (P): ----- -0.079 0.506 -0.170 0.152 ----- RESID 83 (R): 2.612 -0.125 ----- -0.194 -1.893 0.492 DATA CS_STAT_INFO N RMS: 1.823 ppm Count: 75 Average Difference: 0.217 +/- 1.822 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 85 Average Difference: -0.004 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.760 ppm Count: 75 Average Difference: -0.032 +/- 0.765 ppm DATA CS_STAT_INFO CA RMS: 0.715 ppm Count: 78 Average Difference: -0.282 +/- 0.661 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 70 Average Difference: -0.172 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 75 Average Difference: -0.055 +/- 0.351 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.540 -0.068 RESID 2 (P): C 177.459 177.459 177.579 -0.120 RESID 2 (P): CA 63.574 63.574 62.532 1.042 RESID 2 (P): CB 32.146 32.146 32.617 -0.471 RESID 3 (G): N 109.882 109.882 107.607 2.275 RESID 3 (G): C 174.103 174.103 174.457 -0.354 RESID 3 (G): CA 45.272 45.272 44.199 1.073 RESID 3 (G): H 8.645 8.645 8.249 0.396 RESID 4 (S): N 115.534 115.534 113.702 1.832 RESID 4 (S): HA 4.438 4.438 3.952 0.486 RESID 4 (S): C 174.137 174.137 173.911 0.226 RESID 4 (S): CA 58.319 58.319 58.352 -0.033 RESID 4 (S): CB 63.864 63.864 62.562 1.302 RESID 4 (S): H 8.127 8.127 8.555 -0.428 RESID 5 (Y): N 122.533 122.533 120.723 1.810 RESID 5 (Y): HA 4.670 4.670 4.472 0.198 RESID 5 (Y): C 176.109 176.109 176.094 0.015 RESID 5 (Y): CA 58.115 58.115 58.797 -0.681 RESID 5 (Y): CB 38.855 38.855 39.543 -0.688 RESID 5 (Y): H 8.349 8.349 7.903 0.446 RESID 6 (T): N 116.290 116.290 120.296 -4.006 RESID 6 (T): HA 4.305 4.305 4.002 0.303 RESID 6 (T): C 174.899 174.899 175.584 -0.685 RESID 6 (T): CA 61.743 61.743 63.755 -2.012 RESID 6 (T): CB 69.859 69.859 68.834 1.026 RESID 6 (T): H 8.177 8.177 7.704 0.473 RESID 7 (G): N 110.576 110.576 115.160 -4.584 RESID 7 (G): C 173.596 173.596 173.878 -0.282 RESID 7 (G): CA 45.347 45.347 45.350 -0.003 RESID 7 (G): H 7.646 7.646 8.753 -1.107 RESID 8 (A): N 123.499 123.499 123.056 0.443 RESID 8 (A): HA 4.355 4.355 4.630 -0.276 RESID 8 (A): C 178.119 178.119 178.293 -0.174 RESID 8 (A): CA 52.547 52.547 52.147 0.400 RESID 8 (A): CB 19.387 19.387 20.625 -1.238 RESID 8 (A): H 8.171 8.171 7.625 0.546 RESID 9 (G): N 108.467 108.467 108.933 -0.466 RESID 9 (G): C 173.664 173.664 174.411 -0.747 RESID 9 (G): CA 45.129 45.129 44.736 0.393 RESID 9 (G): H 8.398 8.398 7.878 0.520 RESID 10 (E): N 121.535 121.535 122.141 -0.606 RESID 10 (E): HA 4.598 4.598 4.451 0.147 RESID 10 (E): CA 54.252 54.252 55.188 -0.936 RESID 10 (E): CB 29.959 29.959 29.835 0.124 RESID 10 (E): H 8.230 8.230 8.444 -0.214 RESID 11 (P): HA 4.454 4.454 4.476 -0.022 RESID 11 (P): C 176.799 176.799 176.087 0.712 RESID 11 (P): CA 63.302 63.302 63.044 0.258 RESID 11 (P): CB 32.024 32.024 32.184 -0.160 RESID 12 (S): N 117.122 117.122 116.305 0.817 RESID 12 (S): HA 4.469 4.469 4.682 -0.213 RESID 12 (S): C 174.904 174.904 175.325 -0.421 RESID 12 (S): CA 57.876 57.876 56.339 1.538 RESID 12 (S): CB 64.624 64.624 65.286 -0.662 RESID 12 (S): H 8.721 8.721 8.198 0.523 RESID 13 (Q): N 121.678 121.678 125.351 -3.673 RESID 13 (Q): HA 4.120 4.120 4.067 0.053 RESID 13 (Q): C 178.113 178.113 177.056 1.057 RESID 13 (Q): CA 57.857 57.857 58.501 -0.644 RESID 13 (Q): CB 28.742 28.742 28.352 0.390 RESID 13 (Q): H 8.660 8.660 9.083 -0.423 RESID 14 (A): N 122.557 122.557 122.228 0.329 RESID 14 (A): HA 4.208 4.208 4.100 0.108 RESID 14 (A): C 179.168 179.168 178.929 0.239 RESID 14 (A): CA 54.063 54.063 54.740 -0.677 RESID 14 (A): CB 18.974 18.974 18.293 0.681 RESID 14 (A): H 8.251 8.251 7.924 0.327 RESID 15 (D): N 120.191 120.191 119.504 0.687 RESID 15 (D): HA 4.495 4.495 4.467 0.028 RESID 15 (D): C 178.121 178.121 178.336 -0.215 RESID 15 (D): CA 55.503 55.503 56.633 -1.130 RESID 15 (D): CB 40.585 40.585 40.929 -0.345 RESID 15 (D): H 8.049 8.049 7.528 0.521 RESID 16 (L): N 122.661 122.661 119.992 2.669 RESID 16 (L): HA 4.003 4.003 3.931 0.072 RESID 16 (L): C 178.320 178.320 178.433 -0.113 RESID 16 (L): CA 57.735 57.735 57.835 -0.100 RESID 16 (L): CB 41.917 41.917 41.878 0.039 RESID 16 (L): H 8.258 8.258 7.957 0.301 RESID 17 (D): N 119.364 119.364 119.461 -0.097 RESID 17 (D): HA 4.243 4.243 4.225 0.018 RESID 17 (D): C 178.534 178.534 178.108 0.426 RESID 17 (D): CA 58.094 58.094 57.650 0.444 RESID 17 (D): CB 41.455 41.455 40.769 0.686 RESID 17 (D): H 8.299 8.299 8.147 0.152 RESID 18 (A): N 121.057 121.057 120.630 0.427 RESID 18 (A): HA 4.125 4.125 4.209 -0.084 RESID 18 (A): C 180.942 180.942 179.443 1.499 RESID 18 (A): CA 54.947 54.947 54.546 0.401 RESID 18 (A): CB 18.217 18.217 18.756 -0.539 RESID 18 (A): H 7.851 7.851 7.708 0.143 RESID 19 (L): N 122.159 122.159 120.369 1.790 RESID 19 (L): HA 3.975 3.975 4.116 -0.141 RESID 19 (L): C 178.447 178.447 178.398 0.049 RESID 19 (L): CA 58.814 58.814 57.609 1.205 RESID 19 (L): CB 42.373 42.373 42.255 0.118 RESID 19 (L): H 7.941 7.941 7.329 0.612 RESID 20 (L): N 119.065 119.065 118.363 0.702 RESID 20 (L): HA 3.710 3.710 3.991 -0.281 RESID 20 (L): C 179.763 179.763 179.043 0.720 RESID 20 (L): CA 58.397 58.397 58.452 -0.055 RESID 20 (L): CB 39.866 39.866 41.491 -1.625 RESID 20 (L): H 8.454 8.454 8.532 -0.078 RESID 21 (S): N 115.603 115.603 114.388 1.215 RESID 21 (S): HA 4.199 4.199 4.197 0.002 RESID 21 (S): C 175.002 175.002 176.184 -1.182 RESID 21 (S): CA 62.502 62.502 61.162 1.340 RESID 21 (S): CB 62.806 62.806 63.076 -0.270 RESID 21 (S): H 8.248 8.248 8.532 -0.284 RESID 22 (A): N 123.437 123.437 124.012 -0.575 RESID 22 (A): HA 4.066 4.066 4.193 -0.127 RESID 22 (A): C 180.273 180.273 178.883 1.390 RESID 22 (A): CA 55.487 55.487 54.481 1.006 RESID 22 (A): CB 18.231 18.231 18.625 -0.394 RESID 22 (A): H 7.982 7.982 7.405 0.577 RESID 23 (V): N 119.580 119.580 118.958 0.622 RESID 23 (V): HA 4.233 4.233 4.155 0.078 RESID 23 (V): C 180.144 180.144 178.131 2.013 RESID 23 (V): CA 65.474 65.474 64.481 0.993 RESID 23 (V): CB 32.211 32.211 31.906 0.305 RESID 23 (V): H 8.382 8.382 7.656 0.726 RESID 24 (R): N 122.585 122.585 120.923 1.662 RESID 24 (R): HA 3.921 3.921 4.001 -0.080 RESID 24 (R): C 177.169 177.169 176.527 0.642 RESID 24 (R): CA 59.514 59.514 57.867 1.647 RESID 24 (R): CB 29.895 29.895 29.877 0.018 RESID 24 (R): H 8.589 8.589 8.037 0.552 RESID 25 (D): N 115.538 115.538 116.816 -1.278 RESID 25 (D): C 175.579 175.579 175.217 0.362 RESID 25 (D): CA 54.353 54.353 52.774 1.579 RESID 25 (D): CB 40.715 40.715 40.497 0.218 RESID 25 (D): H 8.083 8.083 7.816 0.267 RESID 26 (N): N 113.668 113.668 114.760 -1.092 RESID 26 (N): HA 4.492 4.492 4.312 0.180 RESID 26 (N): C 174.953 174.953 175.482 -0.529 RESID 26 (N): CA 55.223 55.223 54.861 0.362 RESID 26 (N): CB 37.451 37.451 36.751 0.700 RESID 26 (N): H 7.860 7.860 7.878 -0.018 RESID 27 (R): N 117.078 117.078 116.503 0.575 RESID 27 (R): HA 4.303 4.303 4.384 -0.081 RESID 27 (R): C 176.011 176.011 175.891 0.120 RESID 27 (R): CA 57.582 57.582 56.540 1.042 RESID 27 (R): CB 31.374 31.374 30.937 0.437 RESID 27 (R): H 8.700 8.700 8.420 0.280 RESID 28 (L): N 119.538 119.538 120.681 -1.143 RESID 28 (L): HA 4.626 4.626 4.773 -0.147 RESID 28 (L): C 175.563 175.563 175.669 -0.106 RESID 28 (L): CA 53.403 53.403 53.114 0.289 RESID 28 (L): CB 46.720 46.720 45.537 1.183 RESID 28 (L): H 7.101 7.101 7.623 -0.522 RESID 29 (S): N 119.714 119.714 118.601 1.113 RESID 29 (S): HA 4.512 4.512 4.713 -0.201 RESID 29 (S): C 174.769 174.769 175.901 -1.132 RESID 29 (S): CA 56.883 56.883 57.365 -0.482 RESID 29 (S): CB 65.067 65.067 64.971 0.097 RESID 29 (S): H 8.885 8.885 8.461 0.424 RESID 30 (I): N 121.990 121.990 124.520 -2.530 RESID 30 (I): HA 3.564 3.564 3.713 -0.149 RESID 30 (I): C 177.419 177.419 177.905 -0.486 RESID 30 (I): CA 65.706 65.706 64.942 0.764 RESID 30 (I): CB 37.132 37.132 37.079 0.053 RESID 30 (I): H 8.953 8.953 8.872 0.081 RESID 31 (E): N 117.222 117.222 118.666 -1.444 RESID 31 (E): HA 3.863 3.863 4.107 -0.244 RESID 31 (E): C 179.559 179.559 178.670 0.889 RESID 31 (E): CA 60.514 60.514 59.089 1.425 RESID 31 (E): CB 29.046 29.046 28.653 0.393 RESID 31 (E): H 8.669 8.669 8.776 -0.107 RESID 32 (Q): N 118.595 118.595 119.421 -0.826 RESID 32 (Q): HA 4.045 4.045 4.163 -0.118 RESID 32 (Q): C 179.113 179.113 178.288 0.825 RESID 32 (Q): CA 58.501 58.501 58.452 0.049 RESID 32 (Q): CB 29.286 29.286 28.486 0.800 RESID 32 (Q): H 7.949 7.949 8.224 -0.275 RESID 33 (A): N 123.062 123.062 122.497 0.565 RESID 33 (A): HA 3.913 3.913 4.138 -0.225 RESID 33 (A): C 178.918 178.918 179.937 -1.019 RESID 33 (A): CA 55.538 55.538 55.106 0.432 RESID 33 (A): CB 19.146 19.146 18.326 0.820 RESID 33 (A): H 8.520 8.520 8.461 0.059 RESID 34 (V): N 115.551 115.551 117.750 -2.199 RESID 34 (V): HA 3.383 3.383 3.804 -0.421 RESID 34 (V): C 179.013 179.013 178.108 0.905 RESID 34 (V): CA 67.031 67.031 66.285 0.746 RESID 34 (V): CB 31.575 31.575 31.120 0.455 RESID 34 (V): H 8.469 8.469 7.671 0.798 RESID 35 (T): N 114.806 114.806 115.931 -1.125 RESID 35 (T): HA 4.012 4.012 4.115 -0.103 RESID 35 (T): C 176.151 176.151 176.009 0.142 RESID 35 (T): CA 65.944 65.944 65.885 0.059 RESID 35 (T): CB 68.902 68.902 68.900 0.002 RESID 35 (T): H 7.598 7.598 8.065 -0.467 RESID 36 (L): N 120.922 120.922 118.918 2.004 RESID 36 (L): HA 4.183 4.183 4.263 -0.080 RESID 36 (L): C 177.940 177.940 178.526 -0.586 RESID 36 (L): CA 56.610 56.610 56.504 0.106 RESID 36 (L): CB 42.277 42.277 42.127 0.150 RESID 36 (L): H 7.516 7.516 7.931 -0.415 RESID 37 (L): N 118.066 118.066 119.455 -1.389 RESID 37 (L): HA 4.337 4.337 4.300 0.037 RESID 37 (L): C 177.013 177.013 177.330 -0.317 RESID 37 (L): CA 54.877 54.877 56.390 -1.513 RESID 37 (L): CB 43.021 43.021 43.001 0.020 RESID 37 (L): H 7.444 7.444 7.346 0.098 RESID 38 (T): N 116.689 116.689 117.664 -0.975 RESID 38 (T): HA 4.469 4.469 4.479 -0.010 RESID 38 (T): CA 61.736 61.736 61.754 -0.018 RESID 38 (T): CB 69.544 69.544 68.871 0.673 RESID 38 (T): H 7.925 7.925 7.905 0.020 RESID 39 (P): HA 4.473 4.473 4.557 -0.084 RESID 39 (P): C 177.055 177.055 178.149 -1.094 RESID 39 (P): CA 63.505 63.505 62.477 1.028 RESID 39 (P): CB 32.140 32.140 32.428 -0.288 RESID 40 (R): N 120.701 120.701 121.941 -1.240 RESID 40 (R): HA 4.307 4.307 4.334 -0.027 RESID 40 (R): C 176.527 176.527 177.369 -0.842 RESID 40 (R): CA 56.307 56.307 57.883 -1.576 RESID 40 (R): CB 30.797 30.797 30.231 0.566 RESID 40 (R): H 8.384 8.384 8.680 -0.296 RESID 41 (R): N 121.467 121.467 118.283 3.184 RESID 41 (R): HA 4.381 4.381 4.405 -0.024 RESID 41 (R): C 176.791 176.791 176.599 0.192 RESID 41 (R): CA 56.227 56.227 55.570 0.657 RESID 41 (R): CB 30.869 30.869 30.502 0.367 RESID 41 (R): H 8.367 8.367 8.124 0.243 RESID 42 (G): N 110.418 110.418 108.419 1.999 RESID 42 (G): CA 45.347 45.347 44.767 0.580 RESID 42 (G): H 8.538 8.538 7.618 0.920 RESID 44 (G): C 174.487 174.487 174.971 -0.484 RESID 45 (S): N 115.788 115.788 119.985 -4.197 RESID 45 (S): HA 4.515 4.515 4.426 0.089 RESID 45 (S): C 175.337 175.337 175.542 -0.205 RESID 45 (S): CA 58.590 58.590 58.196 0.394 RESID 45 (S): CB 63.920 63.920 63.353 0.567 RESID 45 (S): H 8.422 8.422 8.435 -0.013 RESID 46 (G): N 111.003 111.003 109.060 1.943 RESID 46 (G): C 174.837 174.837 174.482 0.355 RESID 46 (G): CA 45.497 45.497 45.177 0.320 RESID 46 (G): H 8.600 8.600 7.744 0.856 RESID 47 (G): N 108.933 108.933 107.035 1.898 RESID 47 (G): C 174.864 174.864 175.237 -0.373 RESID 47 (G): H 8.398 8.398 8.121 0.277 RESID 48 (G): N 108.905 108.905 108.867 0.038 RESID 48 (G): C 174.496 174.496 174.037 0.459 RESID 48 (G): H 8.418 8.418 7.927 0.491 RESID 49 (S): N 115.575 115.575 118.159 -2.584 RESID 49 (S): HA 4.439 4.439 4.406 0.033 RESID 49 (S): C 174.539 174.539 175.101 -0.562 RESID 49 (S): CA 58.826 58.826 58.111 0.715 RESID 49 (S): CB 64.100 64.100 63.522 0.578 RESID 49 (S): H 8.292 8.292 8.299 -0.007 RESID 50 (M): N 121.907 121.907 124.185 -2.278 RESID 50 (M): HA 4.445 4.445 4.450 -0.005 RESID 50 (M): C 175.456 175.456 174.228 1.228 RESID 50 (M): CA 55.951 55.951 54.849 1.102 RESID 50 (M): CB 33.967 33.967 31.907 2.060 RESID 50 (M): H 8.310 8.310 7.433 0.877 RESID 51 (D): N 122.904 122.904 122.986 -0.082 RESID 51 (D): HA 4.641 4.641 4.711 -0.070 RESID 51 (D): C 176.239 176.239 177.171 -0.932 RESID 51 (D): CA 53.511 53.511 54.480 -0.969 RESID 51 (D): CB 41.513 41.513 42.584 -1.071 RESID 51 (D): H 8.506 8.506 7.682 0.824 RESID 52 (A): N 123.354 123.354 127.208 -3.854 RESID 52 (A): HA 3.846 3.846 3.960 -0.114 RESID 52 (A): C 178.517 178.517 179.161 -0.644 RESID 52 (A): CA 55.598 55.598 55.364 0.234 RESID 52 (A): CB 18.617 18.617 18.516 0.101 RESID 52 (A): H 8.506 8.506 8.794 -0.288 RESID 53 (K): N 117.034 117.034 118.924 -1.890 RESID 53 (K): HA 3.598 3.598 4.027 -0.429 RESID 53 (K): C 179.171 179.171 178.804 0.367 RESID 53 (K): CA 60.402 60.402 59.623 0.779 RESID 53 (K): CB 32.058 32.058 31.753 0.305 RESID 53 (K): H 8.407 8.407 8.406 0.001 RESID 54 (E): N 123.212 123.212 119.470 3.742 RESID 54 (E): HA 4.073 4.073 4.133 -0.060 RESID 54 (E): C 178.526 178.526 179.042 -0.516 RESID 54 (E): CA 59.744 59.744 59.101 0.643 RESID 54 (E): CB 29.338 29.338 28.966 0.372 RESID 54 (E): H 8.005 8.005 8.029 -0.024 RESID 55 (I): N 119.567 119.567 120.734 -1.167 RESID 55 (I): HA 3.429 3.429 3.736 -0.307 RESID 55 (I): C 177.999 177.999 178.231 -0.232 RESID 55 (I): CA 65.612 65.612 65.605 0.007 RESID 55 (I): CB 38.711 38.711 37.884 0.827 RESID 55 (I): H 8.088 8.088 7.805 0.283 RESID 56 (L): N 116.646 116.646 120.264 -3.618 RESID 56 (L): HA 4.004 4.004 4.203 -0.199 RESID 56 (L): C 178.636 178.636 179.640 -1.004 RESID 56 (L): CA 58.064 58.064 58.168 -0.104 RESID 56 (L): CB 42.944 42.944 40.344 2.600 RESID 56 (L): H 8.477 8.477 8.592 -0.115 RESID 57 (T): N 117.148 117.148 115.976 1.172 RESID 57 (T): HA 3.833 3.833 3.969 -0.136 RESID 57 (T): C 175.836 175.836 177.163 -1.327 RESID 57 (T): CA 67.615 67.615 67.133 0.482 RESID 57 (T): CB 68.860 68.860 68.481 0.379 RESID 57 (T): H 8.260 8.260 8.502 -0.242 RESID 58 (R): N 120.818 120.818 121.167 -0.349 RESID 58 (R): HA 4.248 4.248 4.071 0.177 RESID 58 (R): C 179.476 179.476 178.473 1.003 RESID 58 (R): CA 59.275 59.275 59.490 -0.215 RESID 58 (R): CB 30.548 30.548 30.134 0.413 RESID 58 (R): H 8.202 8.202 8.146 0.056 RESID 59 (F): N 119.668 119.668 121.754 -2.086 RESID 59 (F): HA 4.748 4.748 4.547 0.201 RESID 59 (F): C 178.260 178.260 177.241 1.019 RESID 59 (F): CA 60.277 60.277 59.860 0.417 RESID 59 (F): CB 39.220 39.220 39.136 0.084 RESID 59 (F): H 8.615 8.615 8.535 0.080 RESID 60 (K): N 123.687 123.687 118.277 5.410 RESID 60 (K): HA 3.487 3.487 3.602 -0.115 RESID 60 (K): C 177.801 177.801 178.197 -0.396 RESID 60 (K): CA 59.825 59.825 58.584 1.241 RESID 60 (K): CB 32.416 32.416 32.269 0.147 RESID 60 (K): H 8.800 8.800 8.190 0.610 RESID 61 (D): N 116.083 116.083 116.602 -0.519 RESID 61 (D): HA 4.593 4.593 4.504 0.089 RESID 61 (D): C 177.052 177.052 176.673 0.379 RESID 61 (D): CA 54.919 54.919 54.363 0.556 RESID 61 (D): CB 41.006 41.006 41.188 -0.182 RESID 61 (D): H 8.107 8.107 7.842 0.265 RESID 62 (G): N 107.294 107.294 105.973 1.321 RESID 62 (G): C 175.018 175.018 175.713 -0.695 RESID 62 (G): CA 45.385 45.385 45.111 0.274 RESID 62 (G): H 7.625 7.625 7.478 0.147 RESID 63 (G): N 109.718 109.718 108.722 0.996 RESID 63 (G): C 173.393 173.393 174.190 -0.797 RESID 63 (G): CA 45.737 45.737 44.942 0.795 RESID 63 (G): H 8.687 8.687 8.169 0.518 RESID 64 (L): N 119.332 119.332 120.629 -1.297 RESID 64 (L): HA 4.718 4.718 4.756 -0.038 RESID 64 (L): C 175.357 175.357 175.221 0.136 RESID 64 (L): CA 53.937 53.937 53.898 0.039 RESID 64 (L): CB 47.077 47.077 45.747 1.330 RESID 64 (L): H 7.034 7.034 7.325 -0.291 RESID 65 (D): N 121.569 121.569 125.382 -3.813 RESID 65 (D): HA 4.793 4.793 4.960 -0.167 RESID 65 (D): C 175.652 175.652 177.520 -1.868 RESID 65 (D): CA 52.877 52.877 54.271 -1.394 RESID 65 (D): CB 41.818 41.818 42.388 -0.570 RESID 65 (D): H 8.287 8.287 8.610 -0.323 RESID 66 (R): N 120.199 120.199 122.780 -2.581 RESID 66 (R): HA 3.755 3.755 3.521 0.234 RESID 66 (R): C 177.271 177.271 177.909 -0.638 RESID 66 (R): CA 60.564 60.564 59.829 0.735 RESID 66 (R): CB 30.849 30.849 30.166 0.683 RESID 66 (R): H 8.860 8.860 8.918 -0.058 RESID 67 (A): N 120.212 120.212 121.430 -1.218 RESID 67 (A): HA 4.084 4.084 4.123 -0.039 RESID 67 (A): C 181.015 181.015 179.440 1.575 RESID 67 (A): CA 55.176 55.176 54.762 0.414 RESID 67 (A): CB 17.841 17.841 17.950 -0.109 RESID 67 (A): H 8.339 8.339 8.488 -0.149 RESID 68 (A): N 122.433 122.433 121.300 1.133 RESID 68 (A): HA 4.155 4.155 4.157 -0.002 RESID 68 (A): C 180.071 180.071 179.487 0.584 RESID 68 (A): CA 54.950 54.950 54.541 0.409 RESID 68 (A): CB 19.247 19.247 18.202 1.045 RESID 68 (A): H 8.184 8.184 8.221 -0.037 RESID 69 (A): N 119.845 119.845 121.328 -1.483 RESID 69 (A): HA 3.832 3.832 3.871 -0.039 RESID 69 (A): C 178.826 178.826 179.687 -0.861 RESID 69 (A): CA 55.530 55.530 55.088 0.442 RESID 69 (A): CB 17.977 17.977 17.821 0.156 RESID 69 (A): H 8.511 8.511 8.426 0.085 RESID 70 (Q): N 116.137 116.137 118.311 -2.174 RESID 70 (Q): HA 3.600 3.600 3.842 -0.242 RESID 70 (Q): C 177.832 177.832 178.436 -0.604 RESID 70 (Q): CA 60.050 60.050 58.778 1.272 RESID 70 (Q): CB 28.175 28.175 28.608 -0.433 RESID 70 (Q): H 8.528 8.528 8.143 0.385 RESID 71 (A): N 120.118 120.118 123.271 -3.153 RESID 71 (A): HA 4.063 4.063 4.015 0.048 RESID 71 (A): C 180.495 180.495 179.829 0.666 RESID 71 (A): CA 55.178 55.178 55.178 0.000 RESID 71 (A): CB 17.896 17.896 18.330 -0.434 RESID 71 (A): H 7.625 7.625 7.825 -0.200 RESID 72 (L): N 117.959 117.959 119.346 -1.387 RESID 72 (L): HA 4.173 4.173 4.334 -0.161 RESID 72 (L): C 180.674 180.674 180.135 0.539 RESID 72 (L): CA 57.554 57.554 57.479 0.075 RESID 72 (L): CB 42.767 42.767 41.457 1.310 RESID 72 (L): H 8.068 8.068 8.096 -0.028 RESID 73 (L): N 119.237 119.237 119.717 -0.480 RESID 73 (L): HA 4.114 4.114 4.067 0.047 RESID 73 (L): C 177.691 177.691 178.828 -1.137 RESID 73 (L): CA 56.724 56.724 57.346 -0.622 RESID 73 (L): CB 42.589 42.589 41.768 0.821 RESID 73 (L): H 8.251 8.251 8.341 -0.090 RESID 74 (A): N 120.421 120.421 119.378 1.043 RESID 74 (A): HA 4.288 4.288 4.363 -0.075 RESID 74 (A): C 178.222 178.222 177.730 0.492 RESID 74 (A): CA 52.861 52.861 51.901 0.960 RESID 74 (A): CB 19.198 19.198 19.044 0.154 RESID 74 (A): H 7.765 7.765 8.061 -0.296 RESID 75 (G): N 106.485 106.485 106.302 0.183 RESID 75 (G): C 174.299 174.299 174.117 0.182 RESID 75 (G): CA 45.787 45.787 45.257 0.530 RESID 75 (G): H 7.895 7.895 7.523 0.372 RESID 76 (R): N 119.703 119.703 118.182 1.521 RESID 76 (R): HA 4.502 4.502 4.927 -0.425 RESID 76 (R): C 175.750 175.750 174.690 1.060 RESID 76 (R): CA 55.407 55.407 53.913 1.494 RESID 76 (R): CB 31.303 31.303 33.401 -2.098 RESID 76 (R): H 8.110 8.110 8.491 -0.381 RESID 77 (T): N 116.771 116.771 111.565 5.206 RESID 77 (T): HA 4.582 4.582 4.748 -0.166 RESID 77 (T): CA 59.920 59.920 58.290 1.630 RESID 77 (T): CB 69.810 69.810 70.304 -0.494 RESID 77 (T): H 8.181 8.181 8.123 0.058 RESID 78 (P): HA 4.368 4.368 4.549 -0.181 RESID 78 (P): C 176.366 176.366 175.708 0.658 RESID 78 (P): CA 63.154 63.154 63.058 0.096 RESID 78 (P): CB 32.108 32.108 32.457 -0.349 RESID 79 (A): N 124.715 124.715 124.095 0.620 RESID 79 (A): HA 4.246 4.246 4.493 -0.247 RESID 79 (A): C 177.314 177.314 177.454 -0.140 RESID 79 (A): CA 52.398 52.398 51.348 1.050 RESID 79 (A): CB 19.306 19.306 20.572 -1.266 RESID 79 (A): H 8.417 8.417 8.148 0.269 RESID 80 (A): N 123.467 123.467 122.483 0.984 RESID 80 (A): HA 4.290 4.290 4.402 -0.112 RESID 80 (A): C 177.000 177.000 177.677 -0.677 RESID 80 (A): CA 52.010 52.010 52.031 -0.021 RESID 80 (A): CB 19.447 19.447 19.052 0.395 RESID 80 (A): H 8.232 8.232 8.446 -0.214 RESID 81 (A): N 125.029 125.029 123.694 1.335 RESID 81 (A): HA 4.562 4.562 4.371 0.191 RESID 81 (A): CA 50.431 50.431 50.956 -0.525 RESID 81 (A): CB 19.480 19.480 18.951 0.529 RESID 81 (A): H 8.250 8.250 7.602 0.648 RESID 82 (P): HA 4.412 4.412 4.549 -0.137 RESID 82 (P): C 176.531 176.531 175.786 0.745 RESID 82 (P): CA 62.998 62.998 63.025 -0.027 RESID 82 (P): CB 32.083 32.083 31.927 0.156 RESID 83 (R): N 122.956 122.956 119.868 3.088 RESID 83 (R): HA 4.611 4.611 4.780 -0.169 RESID 83 (R): CA 53.778 53.778 53.887 -0.109 RESID 83 (R): CB 30.242 30.242 30.963 -0.721 RESID 83 (R): H 8.384 8.384 7.993 0.391 N HA C CA CB H RESID 3 (G): 2.275 ----- -0.354 1.073 ----- 0.396 RESID 4 (S): 1.832 0.486 0.226 -0.033 1.302 -0.428 RESID 5 (Y): 1.810 0.198 0.015 -0.681 -0.688 0.446 RESID 6 (T): -4.006 0.303 -0.685 -2.012 1.026 0.473 RESID 7 (G): -4.584 ----- -0.282 -0.003 ----- -1.107 RESID 8 (A): 0.443 -0.276 -0.174 0.400 -1.238 0.546 RESID 9 (G): -0.466 ----- -0.747 0.393 ----- 0.520 RESID 10 (E): -0.606 0.147 ----- -0.936 0.124 -0.214 RESID 11 (P): ----- -0.022 0.712 0.258 -0.160 ----- RESID 12 (S): 0.817 -0.213 -0.421 1.538 -0.662 0.523 RESID 13 (Q): -3.673 0.053 1.057 -0.644 0.390 -0.423 RESID 14 (A): 0.329 0.108 0.239 -0.677 0.681 0.327 RESID 15 (D): 0.687 0.028 -0.215 -1.130 -0.345 0.521 RESID 16 (L): 2.669 0.072 -0.113 -0.100 0.039 0.301 RESID 17 (D): -0.097 0.018 0.426 0.444 0.686 0.152 RESID 18 (A): 0.427 -0.084 1.499 0.401 -0.539 0.143 RESID 19 (L): 1.790 -0.141 0.049 1.205 0.118 0.612 RESID 20 (L): 0.702 -0.281 0.720 -0.055 -1.625 -0.078 RESID 21 (S): 1.215 0.002 -1.182 1.340 -0.270 -0.284 RESID 22 (A): -0.575 -0.127 1.390 1.006 -0.394 0.577 RESID 23 (V): 0.622 0.078 2.013 0.993 0.305 0.726 RESID 24 (R): 1.662 -0.080 0.642 1.647 0.018 0.552 RESID 25 (D): -1.278 ----- 0.362 1.579 0.218 0.267 RESID 26 (N): -1.092 0.180 -0.529 0.362 0.700 -0.018 RESID 27 (R): 0.575 -0.081 0.120 1.042 0.437 0.280 RESID 28 (L): -1.143 -0.147 -0.106 0.289 1.183 -0.522 RESID 29 (S): 1.113 -0.201 -1.132 -0.482 0.097 0.424 RESID 30 (I): -2.530 -0.149 -0.486 0.764 0.053 0.081 RESID 31 (E): -1.444 -0.244 0.889 1.425 0.393 -0.107 RESID 32 (Q): -0.826 -0.118 0.825 0.049 0.800 -0.275 RESID 33 (A): 0.565 -0.225 -1.019 0.432 0.820 0.059 RESID 34 (V): -2.199 -0.421 0.905 0.746 0.455 0.798 RESID 35 (T): -1.125 -0.103 0.142 0.059 0.002 -0.467 RESID 36 (L): 2.004 -0.080 -0.586 0.106 0.150 -0.415 RESID 37 (L): -1.389 0.037 -0.317 -1.513 0.020 0.098 RESID 38 (T): -0.975 -0.010 ----- -0.018 0.673 0.020 RESID 39 (P): ----- -0.084 -1.094 1.028 -0.288 ----- RESID 40 (R): -1.240 -0.027 -0.842 -1.576 0.566 -0.296 RESID 41 (R): 3.184 -0.024 0.192 0.657 0.367 0.243 RESID 42 (G): 1.999 ----- ----- 0.580 ----- 0.920 RESID 44 (G): ----- ----- -0.484 ----- ----- ----- RESID 45 (S): -4.197 0.089 -0.205 0.394 0.567 -0.013 RESID 46 (G): 1.943 ----- 0.355 0.320 ----- 0.856 RESID 47 (G): 1.898 ----- -0.373 ----- ----- 0.277 RESID 48 (G): 0.038 ----- 0.459 ----- ----- 0.491 RESID 49 (S): -2.584 0.033 -0.562 0.715 0.578 -0.007 RESID 50 (M): -2.278 -0.005 1.228 1.102 2.060 0.877 RESID 51 (D): -0.082 -0.070 -0.932 -0.969 -1.071 0.824 RESID 52 (A): -3.854 -0.114 -0.644 0.234 0.101 -0.288 RESID 53 (K): -1.890 -0.429 0.367 0.779 0.305 0.001 RESID 54 (E): 3.742 -0.060 -0.516 0.643 0.372 -0.024 RESID 55 (I): -1.167 -0.307 -0.232 0.007 0.827 0.283 RESID 56 (L): -3.618 -0.199 -1.004 -0.104 2.600 -0.115 RESID 57 (T): 1.172 -0.136 -1.327 0.482 0.379 -0.242 RESID 58 (R): -0.349 0.177 1.003 -0.215 0.413 0.056 RESID 59 (F): -2.086 0.201 1.019 0.417 0.084 0.080 RESID 60 (K): 5.410 -0.115 -0.396 1.241 0.147 0.610 RESID 61 (D): -0.519 0.089 0.379 0.556 -0.182 0.265 RESID 62 (G): 1.321 ----- -0.695 0.274 ----- 0.147 RESID 63 (G): 0.996 ----- -0.797 0.795 ----- 0.518 RESID 64 (L): -1.297 -0.038 0.136 0.039 1.330 -0.291 RESID 65 (D): -3.813 -0.167 -1.868 -1.394 -0.570 -0.323 RESID 66 (R): -2.581 0.234 -0.638 0.735 0.683 -0.058 RESID 67 (A): -1.218 -0.039 1.575 0.414 -0.109 -0.149 RESID 68 (A): 1.133 -0.002 0.584 0.409 1.045 -0.037 RESID 69 (A): -1.483 -0.039 -0.861 0.442 0.156 0.085 RESID 70 (Q): -2.174 -0.242 -0.604 1.272 -0.433 0.385 RESID 71 (A): -3.153 0.048 0.666 0.000 -0.434 -0.200 RESID 72 (L): -1.387 -0.161 0.539 0.075 1.310 -0.028 RESID 73 (L): -0.480 0.047 -1.137 -0.622 0.821 -0.090 RESID 74 (A): 1.043 -0.075 0.492 0.960 0.154 -0.296 RESID 75 (G): 0.183 ----- 0.182 0.530 ----- 0.372 RESID 76 (R): 1.521 -0.425 1.060 1.494 -2.098 -0.381 RESID 77 (T): 5.206 -0.166 ----- 1.630 -0.494 0.058 RESID 78 (P): ----- -0.181 0.658 0.096 -0.349 ----- RESID 79 (A): 0.620 -0.247 -0.140 1.050 -1.266 0.269 RESID 80 (A): 0.984 -0.112 -0.677 -0.021 0.395 -0.214 RESID 81 (A): 1.335 0.191 ----- -0.525 0.529 0.648 RESID 82 (P): ----- -0.137 0.745 -0.027 0.156 ----- RESID 83 (R): 3.088 -0.169 ----- -0.109 -0.721 0.391 DATA CS_STAT_INFO N RMS: 2.110 ppm Count: 75 Average Difference: 0.148 +/- 2.119 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 85 Average Difference: 0.011 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.774 ppm Count: 75 Average Difference: 0.008 +/- 0.779 ppm DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 78 Average Difference: -0.309 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 0.781 ppm Count: 70 Average Difference: -0.175 +/- 0.767 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 75 Average Difference: -0.135 +/- 0.395 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.508 -0.036 RESID 2 (P): C 177.459 177.459 177.606 -0.147 RESID 2 (P): CA 63.574 63.574 62.705 0.869 RESID 2 (P): CB 32.146 32.146 32.335 -0.189 RESID 3 (G): N 109.882 109.882 109.874 0.008 RESID 3 (G): C 174.103 174.103 174.486 -0.383 RESID 3 (G): CA 45.272 45.272 44.788 0.485 RESID 3 (G): H 8.645 8.645 8.477 0.168 RESID 4 (S): N 115.534 115.534 115.833 -0.299 RESID 4 (S): HA 4.438 4.438 4.640 -0.202 RESID 4 (S): C 174.137 174.137 173.822 0.315 RESID 4 (S): CA 58.319 58.319 57.636 0.683 RESID 4 (S): CB 63.864 63.864 64.242 -0.378 RESID 4 (S): H 8.127 8.127 8.340 -0.213 RESID 5 (Y): N 122.533 122.533 118.901 3.632 RESID 5 (Y): HA 4.670 4.670 4.961 -0.291 RESID 5 (Y): C 176.109 176.109 174.200 1.909 RESID 5 (Y): CA 58.115 58.115 57.203 0.912 RESID 5 (Y): CB 38.855 38.855 39.462 -0.608 RESID 5 (Y): H 8.349 8.349 8.079 0.270 RESID 6 (T): N 116.290 116.290 114.110 2.180 RESID 6 (T): HA 4.305 4.305 4.459 -0.154 RESID 6 (T): C 174.899 174.899 174.728 0.171 RESID 6 (T): CA 61.743 61.743 60.881 0.862 RESID 6 (T): CB 69.859 69.859 70.252 -0.393 RESID 6 (T): H 8.177 8.177 8.453 -0.276 RESID 7 (G): N 110.576 110.576 109.482 1.094 RESID 7 (G): C 173.596 173.596 173.768 -0.172 RESID 7 (G): CA 45.347 45.347 45.045 0.302 RESID 7 (G): H 7.646 7.646 8.559 -0.913 RESID 8 (A): N 123.499 123.499 122.358 1.141 RESID 8 (A): HA 4.355 4.355 4.589 -0.234 RESID 8 (A): C 178.119 178.119 178.409 -0.290 RESID 8 (A): CA 52.547 52.547 52.201 0.346 RESID 8 (A): CB 19.387 19.387 19.616 -0.229 RESID 8 (A): H 8.171 8.171 7.617 0.554 RESID 9 (G): N 108.467 108.467 107.851 0.616 RESID 9 (G): C 173.664 173.664 174.396 -0.732 RESID 9 (G): CA 45.129 45.129 44.352 0.777 RESID 9 (G): H 8.398 8.398 8.361 0.037 RESID 10 (E): N 121.535 121.535 121.042 0.493 RESID 10 (E): HA 4.598 4.598 4.485 0.113 RESID 10 (E): CA 54.252 54.252 54.877 -0.625 RESID 10 (E): CB 29.959 29.959 29.584 0.375 RESID 10 (E): H 8.230 8.230 8.355 -0.125 RESID 11 (P): HA 4.454 4.454 4.446 0.008 RESID 11 (P): C 176.799 176.799 176.129 0.670 RESID 11 (P): CA 63.302 63.302 62.965 0.337 RESID 11 (P): CB 32.024 32.024 32.182 -0.158 RESID 12 (S): N 117.122 117.122 118.761 -1.639 RESID 12 (S): HA 4.469 4.469 4.473 -0.004 RESID 12 (S): C 174.904 174.904 176.128 -1.224 RESID 12 (S): CA 57.876 57.876 58.581 -0.706 RESID 12 (S): CB 64.624 64.624 63.947 0.677 RESID 12 (S): H 8.721 8.721 8.368 0.353 RESID 13 (Q): N 121.678 121.678 126.365 -4.687 RESID 13 (Q): HA 4.120 4.120 3.989 0.132 RESID 13 (Q): C 178.113 178.113 177.588 0.525 RESID 13 (Q): CA 57.857 57.857 58.637 -0.780 RESID 13 (Q): CB 28.742 28.742 28.104 0.638 RESID 13 (Q): H 8.660 8.660 9.063 -0.403 RESID 14 (A): N 122.557 122.557 121.675 0.882 RESID 14 (A): HA 4.208 4.208 4.185 0.023 RESID 14 (A): C 179.168 179.168 179.079 0.089 RESID 14 (A): CA 54.063 54.063 54.528 -0.465 RESID 14 (A): CB 18.974 18.974 17.935 1.039 RESID 14 (A): H 8.251 8.251 8.396 -0.145 RESID 15 (D): N 120.191 120.191 119.822 0.369 RESID 15 (D): HA 4.495 4.495 4.466 0.029 RESID 15 (D): C 178.121 178.121 178.308 -0.187 RESID 15 (D): CA 55.503 55.503 56.666 -1.163 RESID 15 (D): CB 40.585 40.585 40.940 -0.355 RESID 15 (D): H 8.049 8.049 7.539 0.510 RESID 16 (L): N 122.661 122.661 120.264 2.397 RESID 16 (L): HA 4.003 4.003 3.885 0.118 RESID 16 (L): C 178.320 178.320 178.509 -0.189 RESID 16 (L): CA 57.735 57.735 57.994 -0.259 RESID 16 (L): CB 41.917 41.917 41.858 0.059 RESID 16 (L): H 8.258 8.258 7.726 0.532 RESID 17 (D): N 119.364 119.364 118.830 0.534 RESID 17 (D): HA 4.243 4.243 4.231 0.012 RESID 17 (D): C 178.534 178.534 177.827 0.707 RESID 17 (D): CA 58.094 58.094 57.397 0.697 RESID 17 (D): CB 41.455 41.455 40.815 0.640 RESID 17 (D): H 8.299 8.299 8.150 0.149 RESID 18 (A): N 121.057 121.057 121.800 -0.743 RESID 18 (A): HA 4.125 4.125 4.155 -0.030 RESID 18 (A): C 180.942 180.942 179.709 1.233 RESID 18 (A): CA 54.947 54.947 54.990 -0.043 RESID 18 (A): CB 18.217 18.217 18.493 -0.276 RESID 18 (A): H 7.851 7.851 7.760 0.091 RESID 19 (L): N 122.159 122.159 120.035 2.124 RESID 19 (L): HA 3.975 3.975 4.053 -0.078 RESID 19 (L): C 178.447 178.447 178.654 -0.207 RESID 19 (L): CA 58.814 58.814 57.809 1.006 RESID 19 (L): CB 42.373 42.373 42.190 0.183 RESID 19 (L): H 7.941 7.941 7.490 0.451 RESID 20 (L): N 119.065 119.065 118.592 0.473 RESID 20 (L): HA 3.710 3.710 3.914 -0.204 RESID 20 (L): C 179.763 179.763 179.153 0.610 RESID 20 (L): CA 58.397 58.397 58.368 0.029 RESID 20 (L): CB 39.866 39.866 41.372 -1.506 RESID 20 (L): H 8.454 8.454 8.559 -0.105 RESID 21 (S): N 115.603 115.603 114.247 1.356 RESID 21 (S): HA 4.199 4.199 4.137 0.062 RESID 21 (S): C 175.002 175.002 176.055 -1.053 RESID 21 (S): CA 62.502 62.502 61.270 1.232 RESID 21 (S): CB 62.806 62.806 63.072 -0.266 RESID 21 (S): H 8.248 8.248 8.173 0.075 RESID 22 (A): N 123.437 123.437 123.809 -0.372 RESID 22 (A): HA 4.066 4.066 4.158 -0.092 RESID 22 (A): C 180.273 180.273 178.786 1.487 RESID 22 (A): CA 55.487 55.487 54.775 0.712 RESID 22 (A): CB 18.231 18.231 18.454 -0.223 RESID 22 (A): H 7.982 7.982 7.395 0.587 RESID 23 (V): N 119.580 119.580 119.377 0.203 RESID 23 (V): HA 4.233 4.233 4.227 0.006 RESID 23 (V): C 180.144 180.144 178.165 1.979 RESID 23 (V): CA 65.474 65.474 64.375 1.099 RESID 23 (V): CB 32.211 32.211 32.143 0.068 RESID 23 (V): H 8.382 8.382 7.677 0.705 RESID 24 (R): N 122.585 122.585 120.735 1.850 RESID 24 (R): HA 3.921 3.921 4.076 -0.155 RESID 24 (R): C 177.169 177.169 177.470 -0.301 RESID 24 (R): CA 59.514 59.514 57.980 1.534 RESID 24 (R): CB 29.895 29.895 30.020 -0.124 RESID 24 (R): H 8.589 8.589 8.551 0.038 RESID 25 (D): N 115.538 115.538 117.237 -1.699 RESID 25 (D): C 175.579 175.579 175.525 0.054 RESID 25 (D): CA 54.353 54.353 53.190 1.163 RESID 25 (D): CB 40.715 40.715 40.654 0.062 RESID 25 (D): H 8.083 8.083 7.708 0.375 RESID 26 (N): N 113.668 113.668 115.178 -1.510 RESID 26 (N): HA 4.492 4.492 4.383 0.109 RESID 26 (N): C 174.953 174.953 175.852 -0.899 RESID 26 (N): CA 55.223 55.223 54.419 0.804 RESID 26 (N): CB 37.451 37.451 37.632 -0.181 RESID 26 (N): H 7.860 7.860 7.753 0.107 RESID 27 (R): N 117.078 117.078 116.339 0.739 RESID 27 (R): HA 4.303 4.303 4.347 -0.044 RESID 27 (R): C 176.011 176.011 176.075 -0.064 RESID 27 (R): CA 57.582 57.582 56.777 0.805 RESID 27 (R): CB 31.374 31.374 30.924 0.450 RESID 27 (R): H 8.700 8.700 8.403 0.297 RESID 28 (L): N 119.538 119.538 120.858 -1.320 RESID 28 (L): HA 4.626 4.626 4.846 -0.220 RESID 28 (L): C 175.563 175.563 175.325 0.238 RESID 28 (L): CA 53.403 53.403 53.023 0.380 RESID 28 (L): CB 46.720 46.720 45.779 0.941 RESID 28 (L): H 7.101 7.101 7.726 -0.625 RESID 29 (S): N 119.714 119.714 116.910 2.804 RESID 29 (S): HA 4.512 4.512 4.698 -0.186 RESID 29 (S): C 174.769 174.769 176.027 -1.258 RESID 29 (S): CA 56.883 56.883 56.542 0.341 RESID 29 (S): CB 65.067 65.067 65.633 -0.566 RESID 29 (S): H 8.885 8.885 8.372 0.513 RESID 30 (I): N 121.990 121.990 122.151 -0.161 RESID 30 (I): HA 3.564 3.564 3.815 -0.251 RESID 30 (I): C 177.419 177.419 178.045 -0.626 RESID 30 (I): CA 65.706 65.706 63.743 1.963 RESID 30 (I): CB 37.132 37.132 37.184 -0.052 RESID 30 (I): H 8.953 8.953 8.796 0.157 RESID 31 (E): N 117.222 117.222 118.620 -1.398 RESID 31 (E): HA 3.863 3.863 4.074 -0.211 RESID 31 (E): C 179.559 179.559 179.361 0.198 RESID 31 (E): CA 60.514 60.514 59.306 1.208 RESID 31 (E): CB 29.046 29.046 29.280 -0.234 RESID 31 (E): H 8.669 8.669 8.081 0.589 RESID 32 (Q): N 118.595 118.595 118.950 -0.355 RESID 32 (Q): HA 4.045 4.045 4.167 -0.122 RESID 32 (Q): C 179.113 179.113 178.413 0.700 RESID 32 (Q): CA 58.501 58.501 58.274 0.227 RESID 32 (Q): CB 29.286 29.286 28.454 0.832 RESID 32 (Q): H 7.949 7.949 8.315 -0.366 RESID 33 (A): N 123.062 123.062 121.632 1.430 RESID 33 (A): HA 3.913 3.913 4.143 -0.230 RESID 33 (A): C 178.918 178.918 178.953 -0.035 RESID 33 (A): CA 55.538 55.538 54.712 0.826 RESID 33 (A): CB 19.146 19.146 18.371 0.775 RESID 33 (A): H 8.520 8.520 8.182 0.338 RESID 34 (V): N 115.551 115.551 117.234 -1.683 RESID 34 (V): HA 3.383 3.383 3.783 -0.400 RESID 34 (V): C 179.013 179.013 177.690 1.323 RESID 34 (V): CA 67.031 67.031 66.458 0.573 RESID 34 (V): CB 31.575 31.575 32.047 -0.471 RESID 34 (V): H 8.469 8.469 7.506 0.963 RESID 35 (T): N 114.806 114.806 116.536 -1.730 RESID 35 (T): HA 4.012 4.012 4.069 -0.057 RESID 35 (T): C 176.151 176.151 176.421 -0.270 RESID 35 (T): CA 65.944 65.944 66.691 -0.746 RESID 35 (T): CB 68.902 68.902 68.468 0.434 RESID 35 (T): H 7.598 7.598 8.054 -0.456 RESID 36 (L): N 120.922 120.922 120.278 0.644 RESID 36 (L): HA 4.183 4.183 4.305 -0.122 RESID 36 (L): C 177.940 177.940 177.561 0.379 RESID 36 (L): CA 56.610 56.610 57.153 -0.543 RESID 36 (L): CB 42.277 42.277 41.841 0.436 RESID 36 (L): H 7.516 7.516 8.236 -0.720 RESID 37 (L): N 118.066 118.066 118.125 -0.059 RESID 37 (L): HA 4.337 4.337 4.540 -0.203 RESID 37 (L): C 177.013 177.013 177.416 -0.403 RESID 37 (L): CA 54.877 54.877 55.206 -0.329 RESID 37 (L): CB 43.021 43.021 44.655 -1.634 RESID 37 (L): H 7.444 7.444 7.434 0.010 RESID 38 (T): N 116.689 116.689 119.199 -2.510 RESID 38 (T): HA 4.469 4.469 4.524 -0.055 RESID 38 (T): CA 61.736 61.736 61.535 0.201 RESID 38 (T): CB 69.544 69.544 68.924 0.620 RESID 38 (T): H 7.925 7.925 8.154 -0.229 RESID 39 (P): HA 4.473 4.473 4.574 -0.101 RESID 39 (P): C 177.055 177.055 177.204 -0.149 RESID 39 (P): CA 63.505 63.505 62.681 0.824 RESID 39 (P): CB 32.140 32.140 32.816 -0.676 RESID 40 (R): N 120.701 120.701 119.688 1.013 RESID 40 (R): HA 4.307 4.307 4.444 -0.137 RESID 40 (R): C 176.527 176.527 176.305 0.222 RESID 40 (R): CA 56.307 56.307 56.106 0.201 RESID 40 (R): CB 30.797 30.797 29.909 0.888 RESID 40 (R): H 8.384 8.384 8.554 -0.170 RESID 41 (R): N 121.467 121.467 120.030 1.437 RESID 41 (R): HA 4.381 4.381 4.539 -0.158 RESID 41 (R): C 176.791 176.791 176.254 0.537 RESID 41 (R): CA 56.227 56.227 55.218 1.009 RESID 41 (R): CB 30.869 30.869 31.814 -0.945 RESID 41 (R): H 8.367 8.367 7.772 0.595 RESID 42 (G): N 110.418 110.418 110.287 0.131 RESID 42 (G): CA 45.347 45.347 44.295 1.052 RESID 42 (G): H 8.538 8.538 8.197 0.341 RESID 44 (G): C 174.487 174.487 174.090 0.397 RESID 45 (S): N 115.788 115.788 113.389 2.399 RESID 45 (S): HA 4.515 4.515 4.628 -0.113 RESID 45 (S): C 175.337 175.337 173.265 2.072 RESID 45 (S): CA 58.590 58.590 56.898 1.692 RESID 45 (S): CB 63.920 63.920 66.166 -2.246 RESID 45 (S): H 8.422 8.422 7.268 1.154 RESID 46 (G): N 111.003 111.003 108.236 2.767 RESID 46 (G): C 174.837 174.837 173.615 1.222 RESID 46 (G): CA 45.497 45.497 44.269 1.228 RESID 46 (G): H 8.600 8.600 8.931 -0.331 RESID 47 (G): N 108.933 108.933 106.470 2.463 RESID 47 (G): C 174.864 174.864 174.472 0.392 RESID 47 (G): H 8.398 8.398 8.049 0.349 RESID 48 (G): N 108.905 108.905 109.807 -0.902 RESID 48 (G): C 174.496 174.496 173.776 0.720 RESID 48 (G): H 8.418 8.418 8.440 -0.022 RESID 49 (S): N 115.575 115.575 114.620 0.955 RESID 49 (S): HA 4.439 4.439 4.685 -0.246 RESID 49 (S): C 174.539 174.539 174.064 0.475 RESID 49 (S): CA 58.826 58.826 56.863 1.963 RESID 49 (S): CB 64.100 64.100 64.323 -0.223 RESID 49 (S): H 8.292 8.292 7.690 0.602 RESID 50 (M): N 121.907 121.907 123.078 -1.171 RESID 50 (M): HA 4.445 4.445 4.498 -0.053 RESID 50 (M): C 175.456 175.456 175.564 -0.108 RESID 50 (M): CA 55.951 55.951 54.358 1.593 RESID 50 (M): CB 33.967 33.967 31.164 2.803 RESID 50 (M): H 8.310 8.310 8.576 -0.266 RESID 51 (D): N 122.904 122.904 122.313 0.591 RESID 51 (D): HA 4.641 4.641 4.597 0.044 RESID 51 (D): C 176.239 176.239 177.147 -0.908 RESID 51 (D): CA 53.511 53.511 54.130 -0.619 RESID 51 (D): CB 41.513 41.513 42.295 -0.782 RESID 51 (D): H 8.506 8.506 7.886 0.620 RESID 52 (A): N 123.354 123.354 123.807 -0.453 RESID 52 (A): HA 3.846 3.846 3.914 -0.068 RESID 52 (A): C 178.517 178.517 179.133 -0.616 RESID 52 (A): CA 55.598 55.598 55.944 -0.346 RESID 52 (A): CB 18.617 18.617 18.565 0.052 RESID 52 (A): H 8.506 8.506 8.873 -0.367 RESID 53 (K): N 117.034 117.034 118.787 -1.753 RESID 53 (K): HA 3.598 3.598 4.027 -0.429 RESID 53 (K): C 179.171 179.171 178.963 0.208 RESID 53 (K): CA 60.402 60.402 59.471 0.931 RESID 53 (K): CB 32.058 32.058 31.650 0.408 RESID 53 (K): H 8.407 8.407 8.402 0.005 RESID 54 (E): N 123.212 123.212 119.516 3.696 RESID 54 (E): HA 4.073 4.073 4.134 -0.061 RESID 54 (E): C 178.526 178.526 179.093 -0.567 RESID 54 (E): CA 59.744 59.744 59.134 0.610 RESID 54 (E): CB 29.338 29.338 29.005 0.333 RESID 54 (E): H 8.005 8.005 7.896 0.109 RESID 55 (I): N 119.567 119.567 120.696 -1.129 RESID 55 (I): HA 3.429 3.429 3.730 -0.301 RESID 55 (I): C 177.999 177.999 178.222 -0.223 RESID 55 (I): CA 65.612 65.612 65.643 -0.031 RESID 55 (I): CB 38.711 38.711 37.898 0.813 RESID 55 (I): H 8.088 8.088 8.241 -0.153 RESID 56 (L): N 116.646 116.646 120.015 -3.369 RESID 56 (L): HA 4.004 4.004 4.185 -0.181 RESID 56 (L): C 178.636 178.636 179.514 -0.878 RESID 56 (L): CA 58.064 58.064 57.969 0.095 RESID 56 (L): CB 42.944 42.944 40.458 2.486 RESID 56 (L): H 8.477 8.477 8.519 -0.042 RESID 57 (T): N 117.148 117.148 116.200 0.948 RESID 57 (T): HA 3.833 3.833 3.921 -0.088 RESID 57 (T): C 175.836 175.836 176.898 -1.062 RESID 57 (T): CA 67.615 67.615 67.385 0.230 RESID 57 (T): CB 68.860 68.860 68.581 0.279 RESID 57 (T): H 8.260 8.260 8.550 -0.290 RESID 58 (R): N 120.818 120.818 121.223 -0.405 RESID 58 (R): HA 4.248 4.248 4.054 0.194 RESID 58 (R): C 179.476 179.476 178.280 1.196 RESID 58 (R): CA 59.275 59.275 59.553 -0.278 RESID 58 (R): CB 30.548 30.548 30.164 0.384 RESID 58 (R): H 8.202 8.202 7.851 0.351 RESID 59 (F): N 119.668 119.668 121.261 -1.593 RESID 59 (F): HA 4.748 4.748 4.552 0.196 RESID 59 (F): C 178.260 178.260 178.405 -0.145 RESID 59 (F): CA 60.277 60.277 60.327 -0.050 RESID 59 (F): CB 39.220 39.220 39.167 0.053 RESID 59 (F): H 8.615 8.615 8.613 0.002 RESID 60 (K): N 123.687 123.687 119.214 4.473 RESID 60 (K): HA 3.487 3.487 3.725 -0.238 RESID 60 (K): C 177.801 177.801 177.904 -0.103 RESID 60 (K): CA 59.825 59.825 58.896 0.929 RESID 60 (K): CB 32.416 32.416 32.273 0.143 RESID 60 (K): H 8.800 8.800 8.454 0.346 RESID 61 (D): N 116.083 116.083 116.539 -0.456 RESID 61 (D): HA 4.593 4.593 4.518 0.075 RESID 61 (D): C 177.052 177.052 176.675 0.377 RESID 61 (D): CA 54.919 54.919 54.270 0.649 RESID 61 (D): CB 41.006 41.006 41.198 -0.192 RESID 61 (D): H 8.107 8.107 7.812 0.295 RESID 62 (G): N 107.294 107.294 106.019 1.275 RESID 62 (G): C 175.018 175.018 175.720 -0.702 RESID 62 (G): CA 45.385 45.385 45.101 0.284 RESID 62 (G): H 7.625 7.625 7.482 0.143 RESID 63 (G): N 109.718 109.718 108.544 1.174 RESID 63 (G): C 173.393 173.393 173.931 -0.538 RESID 63 (G): CA 45.737 45.737 44.865 0.872 RESID 63 (G): H 8.687 8.687 8.206 0.481 RESID 64 (L): N 119.332 119.332 120.138 -0.806 RESID 64 (L): HA 4.718 4.718 4.757 -0.039 RESID 64 (L): C 175.357 175.357 175.208 0.149 RESID 64 (L): CA 53.937 53.937 53.888 0.049 RESID 64 (L): CB 47.077 47.077 45.825 1.252 RESID 64 (L): H 7.034 7.034 7.323 -0.289 RESID 65 (D): N 121.569 121.569 124.324 -2.755 RESID 65 (D): HA 4.793 4.793 5.008 -0.215 RESID 65 (D): C 175.652 175.652 177.326 -1.674 RESID 65 (D): CA 52.877 52.877 53.990 -1.113 RESID 65 (D): CB 41.818 41.818 42.650 -0.832 RESID 65 (D): H 8.287 8.287 8.655 -0.368 RESID 66 (R): N 120.199 120.199 121.825 -1.626 RESID 66 (R): HA 3.755 3.755 3.987 -0.232 RESID 66 (R): C 177.271 177.271 177.923 -0.652 RESID 66 (R): CA 60.564 60.564 59.452 1.112 RESID 66 (R): CB 30.849 30.849 29.689 1.160 RESID 66 (R): H 8.860 8.860 8.868 -0.008 RESID 67 (A): N 120.212 120.212 120.815 -0.603 RESID 67 (A): HA 4.084 4.084 4.386 -0.302 RESID 67 (A): C 181.015 181.015 180.028 0.987 RESID 67 (A): CA 55.176 55.176 54.748 0.428 RESID 67 (A): CB 17.841 17.841 18.180 -0.339 RESID 67 (A): H 8.339 8.339 8.540 -0.201 RESID 68 (A): N 122.433 122.433 121.644 0.789 RESID 68 (A): HA 4.155 4.155 4.140 0.015 RESID 68 (A): C 180.071 180.071 179.471 0.600 RESID 68 (A): CA 54.950 54.950 54.633 0.318 RESID 68 (A): CB 19.247 19.247 18.241 1.006 RESID 68 (A): H 8.184 8.184 8.227 -0.043 RESID 69 (A): N 119.845 119.845 120.970 -1.125 RESID 69 (A): HA 3.832 3.832 3.838 -0.006 RESID 69 (A): C 178.826 178.826 179.870 -1.044 RESID 69 (A): CA 55.530 55.530 55.041 0.488 RESID 69 (A): CB 17.977 17.977 17.800 0.177 RESID 69 (A): H 8.511 8.511 8.498 0.013 RESID 70 (Q): N 116.137 116.137 117.876 -1.739 RESID 70 (Q): HA 3.600 3.600 3.832 -0.232 RESID 70 (Q): C 177.832 177.832 178.325 -0.493 RESID 70 (Q): CA 60.050 60.050 58.895 1.155 RESID 70 (Q): CB 28.175 28.175 28.586 -0.411 RESID 70 (Q): H 8.528 8.528 8.109 0.419 RESID 71 (A): N 120.118 120.118 123.306 -3.188 RESID 71 (A): HA 4.063 4.063 4.005 0.058 RESID 71 (A): C 180.495 180.495 179.531 0.964 RESID 71 (A): CA 55.178 55.178 55.336 -0.158 RESID 71 (A): CB 17.896 17.896 18.408 -0.512 RESID 71 (A): H 7.625 7.625 7.538 0.087 RESID 72 (L): N 117.959 117.959 119.303 -1.344 RESID 72 (L): HA 4.173 4.173 4.275 -0.102 RESID 72 (L): C 180.674 180.674 180.148 0.526 RESID 72 (L): CA 57.554 57.554 57.317 0.237 RESID 72 (L): CB 42.767 42.767 40.637 2.130 RESID 72 (L): H 8.068 8.068 8.414 -0.346 RESID 73 (L): N 119.237 119.237 119.717 -0.480 RESID 73 (L): HA 4.114 4.114 4.048 0.066 RESID 73 (L): C 177.691 177.691 178.737 -1.046 RESID 73 (L): CA 56.724 56.724 57.224 -0.500 RESID 73 (L): CB 42.589 42.589 41.702 0.887 RESID 73 (L): H 8.251 8.251 7.886 0.365 RESID 74 (A): N 120.421 120.421 118.441 1.980 RESID 74 (A): HA 4.288 4.288 4.341 -0.053 RESID 74 (A): C 178.222 178.222 178.153 0.069 RESID 74 (A): CA 52.861 52.861 52.026 0.835 RESID 74 (A): CB 19.198 19.198 18.992 0.206 RESID 74 (A): H 7.765 7.765 7.831 -0.066 RESID 75 (G): N 106.485 106.485 106.140 0.345 RESID 75 (G): C 174.299 174.299 174.702 -0.403 RESID 75 (G): CA 45.787 45.787 45.242 0.545 RESID 75 (G): H 7.895 7.895 7.507 0.388 RESID 76 (R): N 119.703 119.703 119.662 0.041 RESID 76 (R): HA 4.502 4.502 4.699 -0.197 RESID 76 (R): C 175.750 175.750 175.435 0.315 RESID 76 (R): CA 55.407 55.407 54.193 1.214 RESID 76 (R): CB 31.303 31.303 31.723 -0.420 RESID 76 (R): H 8.110 8.110 8.268 -0.158 RESID 77 (T): N 116.771 116.771 113.962 2.809 RESID 77 (T): HA 4.582 4.582 4.367 0.215 RESID 77 (T): CA 59.920 59.920 59.891 0.029 RESID 77 (T): CB 69.810 69.810 68.698 1.112 RESID 77 (T): H 8.181 8.181 8.146 0.035 RESID 78 (P): HA 4.368 4.368 4.363 0.005 RESID 78 (P): C 176.366 176.366 176.576 -0.210 RESID 78 (P): CA 63.154 63.154 62.748 0.406 RESID 78 (P): CB 32.108 32.108 32.451 -0.343 RESID 79 (A): N 124.715 124.715 124.766 -0.051 RESID 79 (A): HA 4.246 4.246 4.296 -0.050 RESID 79 (A): C 177.314 177.314 176.852 0.462 RESID 79 (A): CA 52.398 52.398 52.164 0.234 RESID 79 (A): CB 19.306 19.306 18.966 0.340 RESID 79 (A): H 8.417 8.417 8.328 0.089 RESID 80 (A): N 123.467 123.467 125.248 -1.781 RESID 80 (A): HA 4.290 4.290 4.455 -0.165 RESID 80 (A): C 177.000 177.000 176.657 0.343 RESID 80 (A): CA 52.010 52.010 51.747 0.263 RESID 80 (A): CB 19.447 19.447 20.067 -0.620 RESID 80 (A): H 8.232 8.232 8.104 0.128 RESID 81 (A): N 125.029 125.029 124.203 0.826 RESID 81 (A): HA 4.562 4.562 4.197 0.365 RESID 81 (A): CA 50.431 50.431 52.191 -1.760 RESID 81 (A): CB 19.480 19.480 18.284 1.196 RESID 81 (A): H 8.250 8.250 8.459 -0.209 RESID 82 (P): HA 4.412 4.412 4.439 -0.027 RESID 82 (P): C 176.531 176.531 175.937 0.594 RESID 82 (P): CA 62.998 62.998 63.126 -0.128 RESID 82 (P): CB 32.083 32.083 31.878 0.205 RESID 83 (R): N 122.956 122.956 119.530 3.426 RESID 83 (R): HA 4.611 4.611 4.742 -0.131 RESID 83 (R): CA 53.778 53.778 53.912 -0.134 RESID 83 (R): CB 30.242 30.242 29.673 0.569 RESID 83 (R): H 8.384 8.384 7.716 0.668 N HA C CA CB H RESID 3 (G): 0.008 ----- -0.383 0.485 ----- 0.168 RESID 4 (S): -0.299 -0.202 0.315 0.683 -0.378 -0.213 RESID 5 (Y): 3.632 -0.291 1.909 0.912 -0.608 0.270 RESID 6 (T): 2.180 -0.154 0.171 0.862 -0.393 -0.276 RESID 7 (G): 1.094 ----- -0.172 0.302 ----- -0.913 RESID 8 (A): 1.141 -0.234 -0.290 0.346 -0.229 0.554 RESID 9 (G): 0.616 ----- -0.732 0.777 ----- 0.037 RESID 10 (E): 0.493 0.113 ----- -0.625 0.375 -0.125 RESID 11 (P): ----- 0.008 0.670 0.337 -0.158 ----- RESID 12 (S): -1.639 -0.004 -1.224 -0.706 0.677 0.353 RESID 13 (Q): -4.687 0.132 0.525 -0.780 0.638 -0.403 RESID 14 (A): 0.882 0.023 0.089 -0.465 1.039 -0.145 RESID 15 (D): 0.369 0.029 -0.187 -1.163 -0.355 0.510 RESID 16 (L): 2.397 0.118 -0.189 -0.259 0.059 0.532 RESID 17 (D): 0.534 0.012 0.707 0.697 0.640 0.149 RESID 18 (A): -0.743 -0.030 1.233 -0.043 -0.276 0.091 RESID 19 (L): 2.124 -0.078 -0.207 1.006 0.183 0.451 RESID 20 (L): 0.473 -0.204 0.610 0.029 -1.506 -0.105 RESID 21 (S): 1.356 0.062 -1.053 1.232 -0.266 0.075 RESID 22 (A): -0.372 -0.092 1.487 0.712 -0.223 0.587 RESID 23 (V): 0.203 0.006 1.979 1.099 0.068 0.705 RESID 24 (R): 1.850 -0.155 -0.301 1.534 -0.124 0.038 RESID 25 (D): -1.699 ----- 0.054 1.163 0.062 0.375 RESID 26 (N): -1.510 0.109 -0.899 0.804 -0.181 0.107 RESID 27 (R): 0.739 -0.044 -0.064 0.805 0.450 0.297 RESID 28 (L): -1.320 -0.220 0.238 0.380 0.941 -0.625 RESID 29 (S): 2.804 -0.186 -1.258 0.341 -0.566 0.513 RESID 30 (I): -0.161 -0.251 -0.626 1.963 -0.052 0.157 RESID 31 (E): -1.398 -0.211 0.198 1.208 -0.234 0.589 RESID 32 (Q): -0.355 -0.122 0.700 0.227 0.832 -0.366 RESID 33 (A): 1.430 -0.230 -0.035 0.826 0.775 0.338 RESID 34 (V): -1.683 -0.400 1.323 0.573 -0.471 0.963 RESID 35 (T): -1.730 -0.057 -0.270 -0.746 0.434 -0.456 RESID 36 (L): 0.644 -0.122 0.379 -0.543 0.436 -0.720 RESID 37 (L): -0.059 -0.203 -0.403 -0.329 -1.634 0.010 RESID 38 (T): -2.510 -0.055 ----- 0.201 0.620 -0.229 RESID 39 (P): ----- -0.101 -0.149 0.824 -0.676 ----- RESID 40 (R): 1.013 -0.137 0.222 0.201 0.888 -0.170 RESID 41 (R): 1.437 -0.158 0.537 1.009 -0.945 0.595 RESID 42 (G): 0.131 ----- ----- 1.052 ----- 0.341 RESID 44 (G): ----- ----- 0.397 ----- ----- ----- RESID 45 (S): 2.399 -0.113 2.072 1.692 -2.246 1.154 RESID 46 (G): 2.767 ----- 1.222 1.228 ----- -0.331 RESID 47 (G): 2.463 ----- 0.392 ----- ----- 0.349 RESID 48 (G): -0.902 ----- 0.720 ----- ----- -0.022 RESID 49 (S): 0.955 -0.246 0.475 1.963 -0.223 0.602 RESID 50 (M): -1.171 -0.053 -0.108 1.593 2.803 -0.266 RESID 51 (D): 0.591 0.044 -0.908 -0.619 -0.782 0.620 RESID 52 (A): -0.453 -0.068 -0.616 -0.346 0.052 -0.367 RESID 53 (K): -1.753 -0.429 0.208 0.931 0.408 0.005 RESID 54 (E): 3.696 -0.061 -0.567 0.610 0.333 0.109 RESID 55 (I): -1.129 -0.301 -0.223 -0.031 0.813 -0.153 RESID 56 (L): -3.369 -0.181 -0.878 0.095 2.486 -0.042 RESID 57 (T): 0.948 -0.088 -1.062 0.230 0.279 -0.290 RESID 58 (R): -0.405 0.194 1.196 -0.278 0.384 0.351 RESID 59 (F): -1.593 0.196 -0.145 -0.050 0.053 0.002 RESID 60 (K): 4.473 -0.238 -0.103 0.929 0.143 0.346 RESID 61 (D): -0.456 0.075 0.377 0.649 -0.192 0.295 RESID 62 (G): 1.275 ----- -0.702 0.284 ----- 0.143 RESID 63 (G): 1.174 ----- -0.538 0.872 ----- 0.481 RESID 64 (L): -0.806 -0.039 0.149 0.049 1.252 -0.289 RESID 65 (D): -2.755 -0.215 -1.674 -1.113 -0.832 -0.368 RESID 66 (R): -1.626 -0.232 -0.652 1.112 1.160 -0.008 RESID 67 (A): -0.603 -0.302 0.987 0.428 -0.339 -0.201 RESID 68 (A): 0.789 0.015 0.600 0.318 1.006 -0.043 RESID 69 (A): -1.125 -0.006 -1.044 0.488 0.177 0.013 RESID 70 (Q): -1.739 -0.232 -0.493 1.155 -0.411 0.419 RESID 71 (A): -3.188 0.058 0.964 -0.158 -0.512 0.087 RESID 72 (L): -1.344 -0.102 0.526 0.237 2.130 -0.346 RESID 73 (L): -0.480 0.066 -1.046 -0.500 0.887 0.365 RESID 74 (A): 1.980 -0.053 0.069 0.835 0.206 -0.066 RESID 75 (G): 0.345 ----- -0.403 0.545 ----- 0.388 RESID 76 (R): 0.041 -0.197 0.315 1.214 -0.420 -0.158 RESID 77 (T): 2.809 0.215 ----- 0.029 1.112 0.035 RESID 78 (P): ----- 0.005 -0.210 0.406 -0.343 ----- RESID 79 (A): -0.051 -0.050 0.462 0.234 0.340 0.089 RESID 80 (A): -1.781 -0.165 0.343 0.263 -0.620 0.128 RESID 81 (A): 0.826 0.365 ----- -1.760 1.196 -0.209 RESID 82 (P): ----- -0.027 0.594 -0.128 0.205 ----- RESID 83 (R): 3.426 -0.131 ----- -0.134 0.569 0.668 DATA CS_STAT_INFO N RMS: 1.766 ppm Count: 75 Average Difference: -0.155 +/- 1.771 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 85 Average Difference: 0.048 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.770 ppm Count: 75 Average Difference: -0.073 +/- 0.772 ppm DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 78 Average Difference: -0.398 +/- 0.723 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 70 Average Difference: -0.153 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 75 Average Difference: -0.101 +/- 0.384 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.582 -0.110 RESID 2 (P): C 177.459 177.459 178.376 -0.917 RESID 2 (P): CA 63.574 63.574 62.588 0.986 RESID 2 (P): CB 32.146 32.146 32.503 -0.357 RESID 3 (G): N 109.882 109.882 109.294 0.588 RESID 3 (G): C 174.103 174.103 174.194 -0.091 RESID 3 (G): CA 45.272 45.272 45.247 0.025 RESID 3 (G): H 8.645 8.645 8.895 -0.250 RESID 4 (S): N 115.534 115.534 115.340 0.194 RESID 4 (S): HA 4.438 4.438 4.698 -0.260 RESID 4 (S): C 174.137 174.137 174.248 -0.111 RESID 4 (S): CA 58.319 58.319 57.553 0.766 RESID 4 (S): CB 63.864 63.864 64.667 -0.803 RESID 4 (S): H 8.127 8.127 7.321 0.806 RESID 5 (Y): N 122.533 122.533 122.823 -0.290 RESID 5 (Y): HA 4.670 4.670 4.424 0.246 RESID 5 (Y): C 176.109 176.109 175.648 0.461 RESID 5 (Y): CA 58.115 58.115 59.042 -0.927 RESID 5 (Y): CB 38.855 38.855 40.034 -1.179 RESID 5 (Y): H 8.349 8.349 8.947 -0.598 RESID 6 (T): N 116.290 116.290 114.672 1.618 RESID 6 (T): HA 4.305 4.305 4.185 0.120 RESID 6 (T): C 174.899 174.899 175.420 -0.521 RESID 6 (T): CA 61.743 61.743 62.364 -0.621 RESID 6 (T): CB 69.859 69.859 68.588 1.272 RESID 6 (T): H 8.177 8.177 7.430 0.747 RESID 7 (G): N 110.576 110.576 112.301 -1.725 RESID 7 (G): C 173.596 173.596 174.932 -1.336 RESID 7 (G): CA 45.347 45.347 45.700 -0.353 RESID 7 (G): H 7.646 7.646 8.802 -1.156 RESID 8 (A): N 123.499 123.499 122.761 0.738 RESID 8 (A): HA 4.355 4.355 4.435 -0.080 RESID 8 (A): C 178.119 178.119 177.283 0.836 RESID 8 (A): CA 52.547 52.547 52.287 0.260 RESID 8 (A): CB 19.387 19.387 19.046 0.341 RESID 8 (A): H 8.171 8.171 7.665 0.506 RESID 9 (G): N 108.467 108.467 106.577 1.890 RESID 9 (G): C 173.664 173.664 172.193 1.471 RESID 9 (G): CA 45.129 45.129 44.953 0.176 RESID 9 (G): H 8.398 8.398 7.541 0.857 RESID 10 (E): N 121.535 121.535 121.030 0.505 RESID 10 (E): HA 4.598 4.598 4.674 -0.076 RESID 10 (E): CA 54.252 54.252 54.622 -0.370 RESID 10 (E): CB 29.959 29.959 30.174 -0.214 RESID 10 (E): H 8.230 8.230 8.406 -0.176 RESID 11 (P): HA 4.454 4.454 4.443 0.011 RESID 11 (P): C 176.799 176.799 176.882 -0.083 RESID 11 (P): CA 63.302 63.302 62.469 0.833 RESID 11 (P): CB 32.024 32.024 32.215 -0.191 RESID 12 (S): N 117.122 117.122 116.831 0.291 RESID 12 (S): HA 4.469 4.469 4.371 0.098 RESID 12 (S): C 174.904 174.904 176.186 -1.282 RESID 12 (S): CA 57.876 57.876 57.389 0.487 RESID 12 (S): CB 64.624 64.624 65.020 -0.396 RESID 12 (S): H 8.721 8.721 8.295 0.426 RESID 13 (Q): N 121.678 121.678 120.819 0.859 RESID 13 (Q): HA 4.120 4.120 3.995 0.125 RESID 13 (Q): C 178.113 178.113 177.398 0.715 RESID 13 (Q): CA 57.857 57.857 58.551 -0.694 RESID 13 (Q): CB 28.742 28.742 28.015 0.727 RESID 13 (Q): H 8.660 8.660 8.895 -0.235 RESID 14 (A): N 122.557 122.557 122.454 0.103 RESID 14 (A): HA 4.208 4.208 4.169 0.039 RESID 14 (A): C 179.168 179.168 179.318 -0.150 RESID 14 (A): CA 54.063 54.063 54.690 -0.627 RESID 14 (A): CB 18.974 18.974 18.231 0.743 RESID 14 (A): H 8.251 8.251 8.235 0.016 RESID 15 (D): N 120.191 120.191 120.124 0.067 RESID 15 (D): HA 4.495 4.495 4.449 0.046 RESID 15 (D): C 178.121 178.121 178.703 -0.582 RESID 15 (D): CA 55.503 55.503 57.073 -1.570 RESID 15 (D): CB 40.585 40.585 40.483 0.102 RESID 15 (D): H 8.049 8.049 8.048 0.001 RESID 16 (L): N 122.661 122.661 120.453 2.208 RESID 16 (L): HA 4.003 4.003 3.898 0.105 RESID 16 (L): C 178.320 178.320 178.380 -0.060 RESID 16 (L): CA 57.735 57.735 57.983 -0.248 RESID 16 (L): CB 41.917 41.917 41.875 0.042 RESID 16 (L): H 8.258 8.258 8.174 0.084 RESID 17 (D): N 119.364 119.364 119.242 0.122 RESID 17 (D): HA 4.243 4.243 4.203 0.040 RESID 17 (D): C 178.534 178.534 177.969 0.565 RESID 17 (D): CA 58.094 58.094 57.612 0.482 RESID 17 (D): CB 41.455 41.455 40.826 0.629 RESID 17 (D): H 8.299 8.299 8.101 0.198 RESID 18 (A): N 121.057 121.057 121.819 -0.762 RESID 18 (A): HA 4.125 4.125 4.128 -0.003 RESID 18 (A): C 180.942 180.942 179.706 1.236 RESID 18 (A): CA 54.947 54.947 55.051 -0.104 RESID 18 (A): CB 18.217 18.217 18.466 -0.249 RESID 18 (A): H 7.851 7.851 7.859 -0.008 RESID 19 (L): N 122.159 122.159 119.945 2.214 RESID 19 (L): HA 3.975 3.975 4.077 -0.102 RESID 19 (L): C 178.447 178.447 178.644 -0.197 RESID 19 (L): CA 58.814 58.814 57.683 1.131 RESID 19 (L): CB 42.373 42.373 42.171 0.202 RESID 19 (L): H 7.941 7.941 7.442 0.499 RESID 20 (L): N 119.065 119.065 118.623 0.442 RESID 20 (L): HA 3.710 3.710 3.903 -0.193 RESID 20 (L): C 179.763 179.763 179.131 0.632 RESID 20 (L): CA 58.397 58.397 58.197 0.200 RESID 20 (L): CB 39.866 39.866 41.359 -1.493 RESID 20 (L): H 8.454 8.454 8.673 -0.219 RESID 21 (S): N 115.603 115.603 114.439 1.164 RESID 21 (S): HA 4.199 4.199 4.171 0.028 RESID 21 (S): C 175.002 175.002 175.847 -0.845 RESID 21 (S): CA 62.502 62.502 62.040 0.462 RESID 21 (S): CB 62.806 62.806 62.698 0.108 RESID 21 (S): H 8.248 8.248 8.347 -0.099 RESID 22 (A): N 123.437 123.437 123.623 -0.186 RESID 22 (A): HA 4.066 4.066 4.248 -0.182 RESID 22 (A): C 180.273 180.273 178.981 1.292 RESID 22 (A): CA 55.487 55.487 55.066 0.421 RESID 22 (A): CB 18.231 18.231 18.451 -0.220 RESID 22 (A): H 7.982 7.982 7.640 0.342 RESID 23 (V): N 119.580 119.580 118.893 0.687 RESID 23 (V): HA 4.233 4.233 4.279 -0.046 RESID 23 (V): C 180.144 180.144 178.192 1.952 RESID 23 (V): CA 65.474 65.474 64.593 0.881 RESID 23 (V): CB 32.211 32.211 31.403 0.808 RESID 23 (V): H 8.382 8.382 7.406 0.976 RESID 24 (R): N 122.585 122.585 121.770 0.815 RESID 24 (R): HA 3.921 3.921 4.012 -0.091 RESID 24 (R): C 177.169 177.169 177.583 -0.414 RESID 24 (R): CA 59.514 59.514 58.218 1.296 RESID 24 (R): CB 29.895 29.895 30.001 -0.106 RESID 24 (R): H 8.589 8.589 8.592 -0.003 RESID 25 (D): N 115.538 115.538 116.786 -1.248 RESID 25 (D): C 175.579 175.579 175.573 0.006 RESID 25 (D): CA 54.353 54.353 53.487 0.866 RESID 25 (D): CB 40.715 40.715 40.608 0.107 RESID 25 (D): H 8.083 8.083 7.784 0.299 RESID 26 (N): N 113.668 113.668 115.429 -1.761 RESID 26 (N): HA 4.492 4.492 4.432 0.060 RESID 26 (N): C 174.953 174.953 175.653 -0.700 RESID 26 (N): CA 55.223 55.223 54.586 0.637 RESID 26 (N): CB 37.451 37.451 37.705 -0.254 RESID 26 (N): H 7.860 7.860 7.760 0.100 RESID 27 (R): N 117.078 117.078 116.436 0.642 RESID 27 (R): HA 4.303 4.303 4.407 -0.104 RESID 27 (R): C 176.011 176.011 175.753 0.258 RESID 27 (R): CA 57.582 57.582 56.579 1.003 RESID 27 (R): CB 31.374 31.374 31.626 -0.252 RESID 27 (R): H 8.700 8.700 8.269 0.431 RESID 28 (L): N 119.538 119.538 120.579 -1.041 RESID 28 (L): HA 4.626 4.626 4.625 0.001 RESID 28 (L): C 175.563 175.563 175.061 0.502 RESID 28 (L): CA 53.403 53.403 53.178 0.225 RESID 28 (L): CB 46.720 46.720 45.184 1.536 RESID 28 (L): H 7.101 7.101 7.635 -0.534 RESID 29 (S): N 119.714 119.714 119.312 0.402 RESID 29 (S): HA 4.512 4.512 4.706 -0.194 RESID 29 (S): C 174.769 174.769 175.841 -1.072 RESID 29 (S): CA 56.883 56.883 56.873 0.010 RESID 29 (S): CB 65.067 65.067 65.213 -0.146 RESID 29 (S): H 8.885 8.885 8.521 0.364 RESID 30 (I): N 121.990 121.990 124.509 -2.519 RESID 30 (I): HA 3.564 3.564 3.715 -0.151 RESID 30 (I): C 177.419 177.419 178.050 -0.631 RESID 30 (I): CA 65.706 65.706 64.530 1.176 RESID 30 (I): CB 37.132 37.132 36.985 0.147 RESID 30 (I): H 8.953 8.953 8.839 0.114 RESID 31 (E): N 117.222 117.222 118.368 -1.146 RESID 31 (E): HA 3.863 3.863 3.939 -0.076 RESID 31 (E): C 179.559 179.559 178.718 0.841 RESID 31 (E): CA 60.514 60.514 59.461 1.053 RESID 31 (E): CB 29.046 29.046 29.024 0.022 RESID 31 (E): H 8.669 8.669 8.807 -0.138 RESID 32 (Q): N 118.595 118.595 118.577 0.018 RESID 32 (Q): HA 4.045 4.045 4.185 -0.140 RESID 32 (Q): C 179.113 179.113 178.280 0.833 RESID 32 (Q): CA 58.501 58.501 58.229 0.272 RESID 32 (Q): CB 29.286 29.286 28.108 1.178 RESID 32 (Q): H 7.949 7.949 8.266 -0.317 RESID 33 (A): N 123.062 123.062 122.449 0.613 RESID 33 (A): HA 3.913 3.913 4.130 -0.217 RESID 33 (A): C 178.918 178.918 179.908 -0.990 RESID 33 (A): CA 55.538 55.538 55.052 0.486 RESID 33 (A): CB 19.146 19.146 18.393 0.753 RESID 33 (A): H 8.520 8.520 8.376 0.144 RESID 34 (V): N 115.551 115.551 118.940 -3.389 RESID 34 (V): HA 3.383 3.383 3.712 -0.329 RESID 34 (V): C 179.013 179.013 178.052 0.961 RESID 34 (V): CA 67.031 67.031 66.885 0.146 RESID 34 (V): CB 31.575 31.575 31.427 0.148 RESID 34 (V): H 8.469 8.469 7.928 0.541 RESID 35 (T): N 114.806 114.806 115.837 -1.031 RESID 35 (T): HA 4.012 4.012 4.126 -0.114 RESID 35 (T): C 176.151 176.151 176.613 -0.462 RESID 35 (T): CA 65.944 65.944 66.168 -0.224 RESID 35 (T): CB 68.902 68.902 68.555 0.347 RESID 35 (T): H 7.598 7.598 8.031 -0.433 RESID 36 (L): N 120.922 120.922 119.366 1.556 RESID 36 (L): HA 4.183 4.183 4.602 -0.419 RESID 36 (L): C 177.940 177.940 178.285 -0.345 RESID 36 (L): CA 56.610 56.610 56.427 0.183 RESID 36 (L): CB 42.277 42.277 42.179 0.098 RESID 36 (L): H 7.516 7.516 7.493 0.023 RESID 37 (L): N 118.066 118.066 118.054 0.012 RESID 37 (L): HA 4.337 4.337 4.273 0.064 RESID 37 (L): C 177.013 177.013 177.408 -0.395 RESID 37 (L): CA 54.877 54.877 55.719 -0.842 RESID 37 (L): CB 43.021 43.021 43.013 0.008 RESID 37 (L): H 7.444 7.444 7.373 0.071 RESID 38 (T): N 116.689 116.689 116.408 0.281 RESID 38 (T): HA 4.469 4.469 4.367 0.102 RESID 38 (T): CA 61.736 61.736 61.608 0.128 RESID 38 (T): CB 69.544 69.544 69.627 -0.083 RESID 38 (T): H 7.925 7.925 8.095 -0.170 RESID 39 (P): HA 4.473 4.473 4.879 -0.406 RESID 39 (P): C 177.055 177.055 177.044 0.011 RESID 39 (P): CA 63.505 63.505 62.499 1.006 RESID 39 (P): CB 32.140 32.140 32.828 -0.688 RESID 40 (R): N 120.701 120.701 122.490 -1.789 RESID 40 (R): HA 4.307 4.307 4.096 0.211 RESID 40 (R): C 176.527 176.527 176.961 -0.434 RESID 40 (R): CA 56.307 56.307 57.767 -1.460 RESID 40 (R): CB 30.797 30.797 30.208 0.589 RESID 40 (R): H 8.384 8.384 8.525 -0.141 RESID 41 (R): N 121.467 121.467 119.222 2.245 RESID 41 (R): HA 4.381 4.381 4.033 0.348 RESID 41 (R): C 176.791 176.791 176.334 0.457 RESID 41 (R): CA 56.227 56.227 56.346 -0.119 RESID 41 (R): CB 30.869 30.869 27.819 3.050 RESID 41 (R): H 8.367 8.367 9.112 -0.745 RESID 42 (G): N 110.418 110.418 106.846 3.572 RESID 42 (G): CA 45.347 45.347 44.925 0.422 RESID 42 (G): H 8.538 8.538 7.875 0.663 RESID 44 (G): C 174.487 174.487 174.847 -0.360 RESID 45 (S): N 115.788 115.788 117.781 -1.993 RESID 45 (S): HA 4.515 4.515 4.423 0.092 RESID 45 (S): C 175.337 175.337 174.633 0.704 RESID 45 (S): CA 58.590 58.590 58.081 0.509 RESID 45 (S): CB 63.920 63.920 63.826 0.094 RESID 45 (S): H 8.422 8.422 8.293 0.129 RESID 46 (G): N 111.003 111.003 109.570 1.433 RESID 46 (G): C 174.837 174.837 172.393 2.444 RESID 46 (G): CA 45.497 45.497 44.824 0.673 RESID 46 (G): H 8.600 8.600 8.674 -0.074 RESID 47 (G): N 108.933 108.933 106.856 2.077 RESID 47 (G): C 174.864 174.864 174.340 0.524 RESID 47 (G): H 8.398 8.398 8.370 0.028 RESID 48 (G): N 108.905 108.905 108.921 -0.016 RESID 48 (G): C 174.496 174.496 175.255 -0.759 RESID 48 (G): H 8.418 8.418 8.965 -0.547 RESID 49 (S): N 115.575 115.575 116.457 -0.882 RESID 49 (S): HA 4.439 4.439 4.526 -0.087 RESID 49 (S): C 174.539 174.539 174.862 -0.323 RESID 49 (S): CA 58.826 58.826 58.017 0.809 RESID 49 (S): CB 64.100 64.100 63.657 0.443 RESID 49 (S): H 8.292 8.292 7.883 0.409 RESID 50 (M): N 121.907 121.907 123.356 -1.449 RESID 50 (M): HA 4.445 4.445 4.347 0.098 RESID 50 (M): C 175.456 175.456 175.447 0.009 RESID 50 (M): CA 55.951 55.951 55.265 0.686 RESID 50 (M): CB 33.967 33.967 31.483 2.484 RESID 50 (M): H 8.310 8.310 8.459 -0.149 RESID 51 (D): N 122.904 122.904 124.857 -1.953 RESID 51 (D): HA 4.641 4.641 4.700 -0.059 RESID 51 (D): C 176.239 176.239 176.875 -0.636 RESID 51 (D): CA 53.511 53.511 53.926 -0.415 RESID 51 (D): CB 41.513 41.513 43.756 -2.243 RESID 51 (D): H 8.506 8.506 7.947 0.559 RESID 52 (A): N 123.354 123.354 128.015 -4.661 RESID 52 (A): HA 3.846 3.846 3.960 -0.114 RESID 52 (A): C 178.517 178.517 179.255 -0.738 RESID 52 (A): CA 55.598 55.598 55.046 0.552 RESID 52 (A): CB 18.617 18.617 18.762 -0.145 RESID 52 (A): H 8.506 8.506 8.691 -0.185 RESID 53 (K): N 117.034 117.034 118.211 -1.177 RESID 53 (K): HA 3.598 3.598 3.998 -0.400 RESID 53 (K): C 179.171 179.171 178.479 0.692 RESID 53 (K): CA 60.402 60.402 59.552 0.850 RESID 53 (K): CB 32.058 32.058 32.092 -0.034 RESID 53 (K): H 8.407 8.407 8.626 -0.219 RESID 54 (E): N 123.212 123.212 119.355 3.857 RESID 54 (E): HA 4.073 4.073 4.115 -0.042 RESID 54 (E): C 178.526 178.526 179.183 -0.657 RESID 54 (E): CA 59.744 59.744 59.072 0.672 RESID 54 (E): CB 29.338 29.338 29.014 0.324 RESID 54 (E): H 8.005 8.005 8.161 -0.156 RESID 55 (I): N 119.567 119.567 120.688 -1.121 RESID 55 (I): HA 3.429 3.429 3.733 -0.304 RESID 55 (I): C 177.999 177.999 178.225 -0.226 RESID 55 (I): CA 65.612 65.612 65.603 0.009 RESID 55 (I): CB 38.711 38.711 37.880 0.831 RESID 55 (I): H 8.088 8.088 8.155 -0.067 RESID 56 (L): N 116.646 116.646 120.526 -3.880 RESID 56 (L): HA 4.004 4.004 4.184 -0.180 RESID 56 (L): C 178.636 178.636 179.546 -0.910 RESID 56 (L): CA 58.064 58.064 58.135 -0.071 RESID 56 (L): CB 42.944 42.944 40.403 2.541 RESID 56 (L): H 8.477 8.477 8.552 -0.075 RESID 57 (T): N 117.148 117.148 116.083 1.065 RESID 57 (T): HA 3.833 3.833 3.980 -0.147 RESID 57 (T): C 175.836 175.836 176.858 -1.022 RESID 57 (T): CA 67.615 67.615 67.321 0.294 RESID 57 (T): CB 68.860 68.860 68.514 0.346 RESID 57 (T): H 8.260 8.260 8.639 -0.379 RESID 58 (R): N 120.818 120.818 121.509 -0.691 RESID 58 (R): HA 4.248 4.248 4.043 0.205 RESID 58 (R): C 179.476 179.476 178.323 1.153 RESID 58 (R): CA 59.275 59.275 59.623 -0.348 RESID 58 (R): CB 30.548 30.548 30.129 0.419 RESID 58 (R): H 8.202 8.202 8.057 0.145 RESID 59 (F): N 119.668 119.668 121.625 -1.957 RESID 59 (F): HA 4.748 4.748 4.477 0.271 RESID 59 (F): C 178.260 178.260 177.264 0.996 RESID 59 (F): CA 60.277 60.277 60.178 0.099 RESID 59 (F): CB 39.220 39.220 39.189 0.031 RESID 59 (F): H 8.615 8.615 8.473 0.142 RESID 60 (K): N 123.687 123.687 118.907 4.780 RESID 60 (K): HA 3.487 3.487 3.564 -0.077 RESID 60 (K): C 177.801 177.801 178.246 -0.445 RESID 60 (K): CA 59.825 59.825 59.192 0.633 RESID 60 (K): CB 32.416 32.416 32.373 0.043 RESID 60 (K): H 8.800 8.800 8.411 0.389 RESID 61 (D): N 116.083 116.083 117.411 -1.328 RESID 61 (D): HA 4.593 4.593 4.429 0.164 RESID 61 (D): C 177.052 177.052 176.860 0.192 RESID 61 (D): CA 54.919 54.919 55.114 -0.195 RESID 61 (D): CB 41.006 41.006 41.089 -0.083 RESID 61 (D): H 8.107 8.107 7.944 0.163 RESID 62 (G): N 107.294 107.294 105.893 1.401 RESID 62 (G): C 175.018 175.018 175.684 -0.666 RESID 62 (G): CA 45.385 45.385 45.063 0.322 RESID 62 (G): H 7.625 7.625 7.463 0.162 RESID 63 (G): N 109.718 109.718 108.108 1.610 RESID 63 (G): C 173.393 173.393 174.226 -0.833 RESID 63 (G): CA 45.737 45.737 44.923 0.814 RESID 63 (G): H 8.687 8.687 8.145 0.542 RESID 64 (L): N 119.332 119.332 120.608 -1.276 RESID 64 (L): HA 4.718 4.718 4.711 0.007 RESID 64 (L): C 175.357 175.357 175.431 -0.074 RESID 64 (L): CA 53.937 53.937 54.069 -0.132 RESID 64 (L): CB 47.077 47.077 45.308 1.769 RESID 64 (L): H 7.034 7.034 7.283 -0.249 RESID 65 (D): N 121.569 121.569 124.697 -3.128 RESID 65 (D): HA 4.793 4.793 4.888 -0.095 RESID 65 (D): C 175.652 175.652 177.300 -1.648 RESID 65 (D): CA 52.877 52.877 54.450 -1.573 RESID 65 (D): CB 41.818 41.818 42.906 -1.088 RESID 65 (D): H 8.287 8.287 8.659 -0.372 RESID 66 (R): N 120.199 120.199 122.876 -2.677 RESID 66 (R): HA 3.755 3.755 3.631 0.124 RESID 66 (R): C 177.271 177.271 177.883 -0.612 RESID 66 (R): CA 60.564 60.564 59.832 0.732 RESID 66 (R): CB 30.849 30.849 30.231 0.618 RESID 66 (R): H 8.860 8.860 8.946 -0.086 RESID 67 (A): N 120.212 120.212 121.082 -0.870 RESID 67 (A): HA 4.084 4.084 4.177 -0.093 RESID 67 (A): C 181.015 181.015 179.518 1.497 RESID 67 (A): CA 55.176 55.176 54.768 0.408 RESID 67 (A): CB 17.841 17.841 18.019 -0.178 RESID 67 (A): H 8.339 8.339 8.527 -0.188 RESID 68 (A): N 122.433 122.433 121.720 0.713 RESID 68 (A): HA 4.155 4.155 3.988 0.167 RESID 68 (A): C 180.071 180.071 179.255 0.816 RESID 68 (A): CA 54.950 54.950 54.688 0.262 RESID 68 (A): CB 19.247 19.247 18.313 0.934 RESID 68 (A): H 8.184 8.184 8.240 -0.056 RESID 69 (A): N 119.845 119.845 121.329 -1.484 RESID 69 (A): HA 3.832 3.832 3.854 -0.022 RESID 69 (A): C 178.826 178.826 179.669 -0.843 RESID 69 (A): CA 55.530 55.530 55.073 0.457 RESID 69 (A): CB 17.977 17.977 17.814 0.163 RESID 69 (A): H 8.511 8.511 8.456 0.055 RESID 70 (Q): N 116.137 116.137 118.317 -2.180 RESID 70 (Q): HA 3.600 3.600 3.779 -0.179 RESID 70 (Q): C 177.832 177.832 178.428 -0.596 RESID 70 (Q): CA 60.050 60.050 59.013 1.037 RESID 70 (Q): CB 28.175 28.175 28.529 -0.354 RESID 70 (Q): H 8.528 8.528 8.140 0.388 RESID 71 (A): N 120.118 120.118 122.938 -2.820 RESID 71 (A): HA 4.063 4.063 4.036 0.027 RESID 71 (A): C 180.495 180.495 179.899 0.596 RESID 71 (A): CA 55.178 55.178 55.092 0.086 RESID 71 (A): CB 17.896 17.896 18.369 -0.473 RESID 71 (A): H 7.625 7.625 7.772 -0.147 RESID 72 (L): N 117.959 117.959 118.788 -0.829 RESID 72 (L): HA 4.173 4.173 4.077 0.096 RESID 72 (L): C 180.674 180.674 179.390 1.284 RESID 72 (L): CA 57.554 57.554 57.538 0.015 RESID 72 (L): CB 42.767 42.767 41.476 1.291 RESID 72 (L): H 8.068 8.068 8.053 0.015 RESID 73 (L): N 119.237 119.237 117.847 1.390 RESID 73 (L): HA 4.114 4.114 3.966 0.148 RESID 73 (L): C 177.691 177.691 178.628 -0.937 RESID 73 (L): CA 56.724 56.724 57.002 -0.278 RESID 73 (L): CB 42.589 42.589 41.780 0.809 RESID 73 (L): H 8.251 8.251 8.021 0.230 RESID 74 (A): N 120.421 120.421 118.372 2.049 RESID 74 (A): HA 4.288 4.288 4.146 0.142 RESID 74 (A): C 178.222 178.222 177.907 0.315 RESID 74 (A): CA 52.861 52.861 53.355 -0.493 RESID 74 (A): CB 19.198 19.198 20.030 -0.832 RESID 74 (A): H 7.765 7.765 7.885 -0.120 RESID 75 (G): N 106.485 106.485 104.471 2.014 RESID 75 (G): C 174.299 174.299 173.912 0.387 RESID 75 (G): CA 45.787 45.787 44.740 1.047 RESID 75 (G): H 7.895 7.895 7.966 -0.071 RESID 76 (R): N 119.703 119.703 119.636 0.067 RESID 76 (R): HA 4.502 4.502 4.767 -0.265 RESID 76 (R): C 175.750 175.750 174.408 1.342 RESID 76 (R): CA 55.407 55.407 54.300 1.107 RESID 76 (R): CB 31.303 31.303 31.956 -0.653 RESID 76 (R): H 8.110 8.110 8.087 0.023 RESID 77 (T): N 116.771 116.771 112.658 4.113 RESID 77 (T): HA 4.582 4.582 4.468 0.114 RESID 77 (T): CA 59.920 59.920 60.227 -0.307 RESID 77 (T): CB 69.810 69.810 69.030 0.780 RESID 77 (T): H 8.181 8.181 8.229 -0.048 RESID 78 (P): HA 4.368 4.368 4.445 -0.077 RESID 78 (P): C 176.366 176.366 175.384 0.982 RESID 78 (P): CA 63.154 63.154 62.858 0.296 RESID 78 (P): CB 32.108 32.108 32.188 -0.079 RESID 79 (A): N 124.715 124.715 123.614 1.101 RESID 79 (A): HA 4.246 4.246 4.407 -0.161 RESID 79 (A): C 177.314 177.314 176.170 1.144 RESID 79 (A): CA 52.398 52.398 51.308 1.090 RESID 79 (A): CB 19.306 19.306 20.774 -1.468 RESID 79 (A): H 8.417 8.417 8.097 0.320 RESID 80 (A): N 123.467 123.467 123.468 -0.001 RESID 80 (A): HA 4.290 4.290 4.543 -0.253 RESID 80 (A): C 177.000 177.000 177.211 -0.211 RESID 80 (A): CA 52.010 52.010 52.209 -0.199 RESID 80 (A): CB 19.447 19.447 19.092 0.355 RESID 80 (A): H 8.232 8.232 8.303 -0.071 RESID 81 (A): N 125.029 125.029 126.116 -1.087 RESID 81 (A): HA 4.562 4.562 4.715 -0.153 RESID 81 (A): CA 50.431 50.431 51.284 -0.853 RESID 81 (A): CB 19.480 19.480 19.282 0.198 RESID 81 (A): H 8.250 8.250 8.339 -0.089 RESID 82 (P): HA 4.412 4.412 4.490 -0.078 RESID 82 (P): C 176.531 176.531 176.481 0.050 RESID 82 (P): CA 62.998 62.998 62.513 0.485 RESID 82 (P): CB 32.083 32.083 30.322 1.761 RESID 83 (R): N 122.956 122.956 122.513 0.443 RESID 83 (R): HA 4.611 4.611 4.475 0.136 RESID 83 (R): CA 53.778 53.778 54.954 -1.176 RESID 83 (R): CB 30.242 30.242 29.783 0.459 RESID 83 (R): H 8.384 8.384 7.940 0.444 N HA C CA CB H RESID 3 (G): 0.588 ----- -0.091 0.025 ----- -0.250 RESID 4 (S): 0.194 -0.260 -0.111 0.766 -0.803 0.806 RESID 5 (Y): -0.290 0.246 0.461 -0.927 -1.179 -0.598 RESID 6 (T): 1.618 0.120 -0.521 -0.621 1.272 0.747 RESID 7 (G): -1.725 ----- -1.336 -0.353 ----- -1.156 RESID 8 (A): 0.738 -0.080 0.836 0.260 0.341 0.506 RESID 9 (G): 1.890 ----- 1.471 0.176 ----- 0.857 RESID 10 (E): 0.505 -0.076 ----- -0.370 -0.214 -0.176 RESID 11 (P): ----- 0.011 -0.083 0.833 -0.191 ----- RESID 12 (S): 0.291 0.098 -1.282 0.487 -0.396 0.426 RESID 13 (Q): 0.859 0.125 0.715 -0.694 0.727 -0.235 RESID 14 (A): 0.103 0.039 -0.150 -0.627 0.743 0.016 RESID 15 (D): 0.067 0.046 -0.582 -1.570 0.102 0.001 RESID 16 (L): 2.208 0.105 -0.060 -0.248 0.042 0.084 RESID 17 (D): 0.122 0.040 0.565 0.482 0.629 0.198 RESID 18 (A): -0.762 -0.003 1.236 -0.104 -0.249 -0.008 RESID 19 (L): 2.214 -0.102 -0.197 1.131 0.202 0.499 RESID 20 (L): 0.442 -0.193 0.632 0.200 -1.493 -0.219 RESID 21 (S): 1.164 0.028 -0.845 0.462 0.108 -0.099 RESID 22 (A): -0.186 -0.182 1.292 0.421 -0.220 0.342 RESID 23 (V): 0.687 -0.046 1.952 0.881 0.808 0.976 RESID 24 (R): 0.815 -0.091 -0.414 1.296 -0.106 -0.003 RESID 25 (D): -1.248 ----- 0.006 0.866 0.107 0.299 RESID 26 (N): -1.761 0.060 -0.700 0.637 -0.254 0.100 RESID 27 (R): 0.642 -0.104 0.258 1.003 -0.252 0.431 RESID 28 (L): -1.041 0.001 0.502 0.225 1.536 -0.534 RESID 29 (S): 0.402 -0.194 -1.072 0.010 -0.146 0.364 RESID 30 (I): -2.519 -0.151 -0.631 1.176 0.147 0.114 RESID 31 (E): -1.146 -0.076 0.841 1.053 0.022 -0.138 RESID 32 (Q): 0.018 -0.140 0.833 0.272 1.178 -0.317 RESID 33 (A): 0.613 -0.217 -0.990 0.486 0.753 0.144 RESID 34 (V): -3.389 -0.329 0.961 0.146 0.148 0.541 RESID 35 (T): -1.031 -0.114 -0.462 -0.224 0.347 -0.433 RESID 36 (L): 1.556 -0.419 -0.345 0.183 0.098 0.023 RESID 37 (L): 0.012 0.064 -0.395 -0.842 0.008 0.071 RESID 38 (T): 0.281 0.102 ----- 0.128 -0.083 -0.170 RESID 39 (P): ----- -0.406 0.011 1.006 -0.688 ----- RESID 40 (R): -1.789 0.211 -0.434 -1.460 0.589 -0.141 RESID 41 (R): 2.245 0.348 0.457 -0.119 3.050 -0.745 RESID 42 (G): 3.572 ----- ----- 0.422 ----- 0.663 RESID 44 (G): ----- ----- -0.360 ----- ----- ----- RESID 45 (S): -1.993 0.092 0.704 0.509 0.094 0.129 RESID 46 (G): 1.433 ----- 2.444 0.673 ----- -0.074 RESID 47 (G): 2.077 ----- 0.524 ----- ----- 0.028 RESID 48 (G): -0.016 ----- -0.759 ----- ----- -0.547 RESID 49 (S): -0.882 -0.087 -0.323 0.809 0.443 0.409 RESID 50 (M): -1.449 0.098 0.009 0.686 2.484 -0.149 RESID 51 (D): -1.953 -0.059 -0.636 -0.415 -2.243 0.559 RESID 52 (A): -4.661 -0.114 -0.738 0.552 -0.145 -0.185 RESID 53 (K): -1.177 -0.400 0.692 0.850 -0.034 -0.219 RESID 54 (E): 3.857 -0.042 -0.657 0.672 0.324 -0.156 RESID 55 (I): -1.121 -0.304 -0.226 0.009 0.831 -0.067 RESID 56 (L): -3.880 -0.180 -0.910 -0.071 2.541 -0.075 RESID 57 (T): 1.065 -0.147 -1.022 0.294 0.346 -0.379 RESID 58 (R): -0.691 0.205 1.153 -0.348 0.419 0.145 RESID 59 (F): -1.957 0.271 0.996 0.099 0.031 0.142 RESID 60 (K): 4.780 -0.077 -0.445 0.633 0.043 0.389 RESID 61 (D): -1.328 0.164 0.192 -0.195 -0.083 0.163 RESID 62 (G): 1.401 ----- -0.666 0.322 ----- 0.162 RESID 63 (G): 1.610 ----- -0.833 0.814 ----- 0.542 RESID 64 (L): -1.276 0.007 -0.074 -0.132 1.769 -0.249 RESID 65 (D): -3.128 -0.095 -1.648 -1.573 -1.088 -0.372 RESID 66 (R): -2.677 0.124 -0.612 0.732 0.618 -0.086 RESID 67 (A): -0.870 -0.093 1.497 0.408 -0.178 -0.188 RESID 68 (A): 0.713 0.167 0.816 0.262 0.934 -0.056 RESID 69 (A): -1.484 -0.022 -0.843 0.457 0.163 0.055 RESID 70 (Q): -2.180 -0.179 -0.596 1.037 -0.354 0.388 RESID 71 (A): -2.820 0.027 0.596 0.086 -0.473 -0.147 RESID 72 (L): -0.829 0.096 1.284 0.015 1.291 0.015 RESID 73 (L): 1.390 0.148 -0.937 -0.278 0.809 0.230 RESID 74 (A): 2.049 0.142 0.315 -0.493 -0.832 -0.120 RESID 75 (G): 2.014 ----- 0.387 1.047 ----- -0.071 RESID 76 (R): 0.067 -0.265 1.342 1.107 -0.653 0.023 RESID 77 (T): 4.113 0.114 ----- -0.307 0.780 -0.048 RESID 78 (P): ----- -0.077 0.982 0.296 -0.079 ----- RESID 79 (A): 1.101 -0.161 1.144 1.090 -1.468 0.320 RESID 80 (A): -0.001 -0.253 -0.211 -0.199 0.355 -0.071 RESID 81 (A): -1.087 -0.153 ----- -0.853 0.198 -0.089 RESID 82 (P): ----- -0.078 0.050 0.485 1.761 ----- RESID 83 (R): 0.443 0.136 ----- -1.176 0.459 0.444 DATA CS_STAT_INFO N RMS: 1.810 ppm Count: 75 Average Difference: 0.032 +/- 1.822 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 85 Average Difference: 0.007 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 75 Average Difference: -0.054 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.688 ppm Count: 78 Average Difference: -0.202 +/- 0.662 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 70 Average Difference: -0.220 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 75 Average Difference: -0.050 +/- 0.373 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.661 -0.189 RESID 2 (P): C 177.459 177.459 176.115 1.344 RESID 2 (P): CA 63.574 63.574 62.775 0.799 RESID 2 (P): CB 32.146 32.146 32.829 -0.683 RESID 3 (G): N 109.882 109.882 107.502 2.380 RESID 3 (G): C 174.103 174.103 174.367 -0.264 RESID 3 (G): CA 45.272 45.272 44.574 0.698 RESID 3 (G): H 8.645 8.645 8.625 0.020 RESID 4 (S): N 115.534 115.534 114.761 0.773 RESID 4 (S): HA 4.438 4.438 4.511 -0.073 RESID 4 (S): C 174.137 174.137 174.024 0.113 RESID 4 (S): CA 58.319 58.319 59.547 -1.228 RESID 4 (S): CB 63.864 63.864 63.436 0.428 RESID 4 (S): H 8.127 8.127 8.654 -0.527 RESID 5 (Y): N 122.533 122.533 120.908 1.625 RESID 5 (Y): HA 4.670 4.670 4.607 0.063 RESID 5 (Y): C 176.109 176.109 174.740 1.369 RESID 5 (Y): CA 58.115 58.115 57.385 0.730 RESID 5 (Y): CB 38.855 38.855 40.016 -1.161 RESID 5 (Y): H 8.349 8.349 7.777 0.572 RESID 6 (T): N 116.290 116.290 114.434 1.856 RESID 6 (T): HA 4.305 4.305 4.311 -0.006 RESID 6 (T): C 174.899 174.899 174.872 0.027 RESID 6 (T): CA 61.743 61.743 61.675 0.068 RESID 6 (T): CB 69.859 69.859 70.829 -0.969 RESID 6 (T): H 8.177 8.177 7.871 0.306 RESID 7 (G): N 110.576 110.576 110.446 0.130 RESID 7 (G): C 173.596 173.596 173.589 0.007 RESID 7 (G): CA 45.347 45.347 44.196 1.151 RESID 7 (G): H 7.646 7.646 7.352 0.294 RESID 8 (A): N 123.499 123.499 122.224 1.275 RESID 8 (A): HA 4.355 4.355 4.480 -0.125 RESID 8 (A): C 178.119 178.119 177.977 0.142 RESID 8 (A): CA 52.547 52.547 51.438 1.109 RESID 8 (A): CB 19.387 19.387 20.050 -0.664 RESID 8 (A): H 8.171 8.171 8.570 -0.399 RESID 9 (G): N 108.467 108.467 108.036 0.431 RESID 9 (G): C 173.664 173.664 174.344 -0.680 RESID 9 (G): CA 45.129 45.129 44.494 0.635 RESID 9 (G): H 8.398 8.398 8.334 0.064 RESID 10 (E): N 121.535 121.535 120.992 0.543 RESID 10 (E): HA 4.598 4.598 4.373 0.225 RESID 10 (E): CA 54.252 54.252 54.618 -0.366 RESID 10 (E): CB 29.959 29.959 29.791 0.168 RESID 10 (E): H 8.230 8.230 8.286 -0.056 RESID 11 (P): HA 4.454 4.454 4.430 0.024 RESID 11 (P): C 176.799 176.799 176.403 0.396 RESID 11 (P): CA 63.302 63.302 62.619 0.683 RESID 11 (P): CB 32.024 32.024 32.775 -0.751 RESID 12 (S): N 117.122 117.122 116.762 0.360 RESID 12 (S): HA 4.469 4.469 4.472 -0.003 RESID 12 (S): C 174.904 174.904 176.315 -1.411 RESID 12 (S): CA 57.876 57.876 56.616 1.260 RESID 12 (S): CB 64.624 64.624 64.716 -0.092 RESID 12 (S): H 8.721 8.721 8.244 0.477 RESID 13 (Q): N 121.678 121.678 125.657 -3.979 RESID 13 (Q): HA 4.120 4.120 4.050 0.070 RESID 13 (Q): C 178.113 178.113 177.115 0.998 RESID 13 (Q): CA 57.857 57.857 58.623 -0.766 RESID 13 (Q): CB 28.742 28.742 28.241 0.501 RESID 13 (Q): H 8.660 8.660 9.016 -0.356 RESID 14 (A): N 122.557 122.557 121.430 1.127 RESID 14 (A): HA 4.208 4.208 4.142 0.066 RESID 14 (A): C 179.168 179.168 179.137 0.031 RESID 14 (A): CA 54.063 54.063 54.488 -0.425 RESID 14 (A): CB 18.974 18.974 18.449 0.525 RESID 14 (A): H 8.251 8.251 7.691 0.560 RESID 15 (D): N 120.191 120.191 120.326 -0.135 RESID 15 (D): HA 4.495 4.495 4.555 -0.060 RESID 15 (D): C 178.121 178.121 178.369 -0.248 RESID 15 (D): CA 55.503 55.503 56.648 -1.145 RESID 15 (D): CB 40.585 40.585 40.778 -0.193 RESID 15 (D): H 8.049 8.049 7.679 0.370 RESID 16 (L): N 122.661 122.661 121.090 1.571 RESID 16 (L): HA 4.003 4.003 3.857 0.146 RESID 16 (L): C 178.320 178.320 178.595 -0.275 RESID 16 (L): CA 57.735 57.735 58.251 -0.516 RESID 16 (L): CB 41.917 41.917 41.860 0.057 RESID 16 (L): H 8.258 8.258 8.414 -0.156 RESID 17 (D): N 119.364 119.364 118.102 1.262 RESID 17 (D): HA 4.243 4.243 4.223 0.020 RESID 17 (D): C 178.534 178.534 177.630 0.904 RESID 17 (D): CA 58.094 58.094 57.426 0.668 RESID 17 (D): CB 41.455 41.455 40.812 0.643 RESID 17 (D): H 8.299 8.299 8.167 0.132 RESID 18 (A): N 121.057 121.057 122.019 -0.962 RESID 18 (A): HA 4.125 4.125 4.176 -0.051 RESID 18 (A): C 180.942 180.942 179.488 1.454 RESID 18 (A): CA 54.947 54.947 54.835 0.112 RESID 18 (A): CB 18.217 18.217 18.513 -0.296 RESID 18 (A): H 7.851 7.851 7.506 0.345 RESID 19 (L): N 122.159 122.159 119.860 2.299 RESID 19 (L): HA 3.975 3.975 4.023 -0.048 RESID 19 (L): C 178.447 178.447 178.839 -0.392 RESID 19 (L): CA 58.814 58.814 57.669 1.145 RESID 19 (L): CB 42.373 42.373 42.212 0.161 RESID 19 (L): H 7.941 7.941 7.836 0.105 RESID 20 (L): N 119.065 119.065 118.658 0.407 RESID 20 (L): HA 3.710 3.710 3.902 -0.192 RESID 20 (L): C 179.763 179.763 179.045 0.718 RESID 20 (L): CA 58.397 58.397 58.163 0.234 RESID 20 (L): CB 39.866 39.866 41.489 -1.623 RESID 20 (L): H 8.454 8.454 8.648 -0.194 RESID 21 (S): N 115.603 115.603 114.870 0.733 RESID 21 (S): HA 4.199 4.199 4.173 0.026 RESID 21 (S): C 175.002 175.002 176.258 -1.256 RESID 21 (S): CA 62.502 62.502 61.639 0.863 RESID 21 (S): CB 62.806 62.806 62.975 -0.169 RESID 21 (S): H 8.248 8.248 7.936 0.312 RESID 22 (A): N 123.437 123.437 124.002 -0.565 RESID 22 (A): HA 4.066 4.066 4.138 -0.072 RESID 22 (A): C 180.273 180.273 178.539 1.734 RESID 22 (A): CA 55.487 55.487 55.027 0.460 RESID 22 (A): CB 18.231 18.231 18.432 -0.201 RESID 22 (A): H 7.982 7.982 7.565 0.417 RESID 23 (V): N 119.580 119.580 118.734 0.846 RESID 23 (V): HA 4.233 4.233 4.185 0.048 RESID 23 (V): C 180.144 180.144 178.232 1.912 RESID 23 (V): CA 65.474 65.474 64.218 1.256 RESID 23 (V): CB 32.211 32.211 31.885 0.326 RESID 23 (V): H 8.382 8.382 7.614 0.768 RESID 24 (R): N 122.585 122.585 120.471 2.114 RESID 24 (R): HA 3.921 3.921 4.037 -0.116 RESID 24 (R): C 177.169 177.169 177.550 -0.381 RESID 24 (R): CA 59.514 59.514 58.377 1.137 RESID 24 (R): CB 29.895 29.895 29.974 -0.079 RESID 24 (R): H 8.589 8.589 8.508 0.081 RESID 25 (D): N 115.538 115.538 117.615 -2.077 RESID 25 (D): C 175.579 175.579 175.470 0.109 RESID 25 (D): CA 54.353 54.353 53.657 0.696 RESID 25 (D): CB 40.715 40.715 40.847 -0.132 RESID 25 (D): H 8.083 8.083 7.985 0.098 RESID 26 (N): N 113.668 113.668 115.735 -2.067 RESID 26 (N): HA 4.492 4.492 4.380 0.112 RESID 26 (N): C 174.953 174.953 175.379 -0.426 RESID 26 (N): CA 55.223 55.223 54.479 0.744 RESID 26 (N): CB 37.451 37.451 37.769 -0.318 RESID 26 (N): H 7.860 7.860 8.028 -0.168 RESID 27 (R): N 117.078 117.078 116.118 0.960 RESID 27 (R): HA 4.303 4.303 4.392 -0.089 RESID 27 (R): C 176.011 176.011 176.227 -0.216 RESID 27 (R): CA 57.582 57.582 56.042 1.540 RESID 27 (R): CB 31.374 31.374 31.138 0.236 RESID 27 (R): H 8.700 8.700 8.375 0.325 RESID 28 (L): N 119.538 119.538 121.551 -2.013 RESID 28 (L): HA 4.626 4.626 4.682 -0.056 RESID 28 (L): C 175.563 175.563 175.520 0.043 RESID 28 (L): CA 53.403 53.403 53.072 0.331 RESID 28 (L): CB 46.720 46.720 44.670 2.050 RESID 28 (L): H 7.101 7.101 7.657 -0.556 RESID 29 (S): N 119.714 119.714 120.794 -1.080 RESID 29 (S): HA 4.512 4.512 4.697 -0.185 RESID 29 (S): C 174.769 174.769 175.662 -0.893 RESID 29 (S): CA 56.883 56.883 57.084 -0.201 RESID 29 (S): CB 65.067 65.067 64.950 0.117 RESID 29 (S): H 8.885 8.885 8.489 0.396 RESID 30 (I): N 121.990 121.990 124.106 -2.116 RESID 30 (I): HA 3.564 3.564 3.716 -0.152 RESID 30 (I): C 177.419 177.419 178.109 -0.690 RESID 30 (I): CA 65.706 65.706 64.758 0.948 RESID 30 (I): CB 37.132 37.132 36.998 0.134 RESID 30 (I): H 8.953 8.953 8.832 0.121 RESID 31 (E): N 117.222 117.222 118.833 -1.611 RESID 31 (E): HA 3.863 3.863 3.959 -0.096 RESID 31 (E): C 179.559 179.559 178.846 0.713 RESID 31 (E): CA 60.514 60.514 59.529 0.985 RESID 31 (E): CB 29.046 29.046 29.039 0.007 RESID 31 (E): H 8.669 8.669 8.891 -0.222 RESID 32 (Q): N 118.595 118.595 118.541 0.054 RESID 32 (Q): HA 4.045 4.045 4.131 -0.086 RESID 32 (Q): C 179.113 179.113 177.862 1.251 RESID 32 (Q): CA 58.501 58.501 58.354 0.147 RESID 32 (Q): CB 29.286 29.286 28.358 0.928 RESID 32 (Q): H 7.949 7.949 8.461 -0.512 RESID 33 (A): N 123.062 123.062 122.018 1.044 RESID 33 (A): HA 3.913 3.913 4.210 -0.297 RESID 33 (A): C 178.918 178.918 179.285 -0.367 RESID 33 (A): CA 55.538 55.538 54.841 0.697 RESID 33 (A): CB 19.146 19.146 18.749 0.397 RESID 33 (A): H 8.520 8.520 7.890 0.630 RESID 34 (V): N 115.551 115.551 118.962 -3.411 RESID 34 (V): HA 3.383 3.383 3.565 -0.182 RESID 34 (V): C 179.013 179.013 177.900 1.113 RESID 34 (V): CA 67.031 67.031 66.878 0.153 RESID 34 (V): CB 31.575 31.575 31.775 -0.200 RESID 34 (V): H 8.469 8.469 8.255 0.214 RESID 35 (T): N 114.806 114.806 114.709 0.097 RESID 35 (T): HA 4.012 4.012 4.120 -0.108 RESID 35 (T): C 176.151 176.151 175.598 0.553 RESID 35 (T): CA 65.944 65.944 65.658 0.286 RESID 35 (T): CB 68.902 68.902 68.902 0.000 RESID 35 (T): H 7.598 7.598 7.914 -0.316 RESID 36 (L): N 120.922 120.922 118.421 2.501 RESID 36 (L): HA 4.183 4.183 4.300 -0.117 RESID 36 (L): C 177.940 177.940 178.007 -0.067 RESID 36 (L): CA 56.610 56.610 56.416 0.195 RESID 36 (L): CB 42.277 42.277 42.377 -0.100 RESID 36 (L): H 7.516 7.516 7.407 0.109 RESID 37 (L): N 118.066 118.066 117.142 0.924 RESID 37 (L): HA 4.337 4.337 4.205 0.132 RESID 37 (L): C 177.013 177.013 177.639 -0.626 RESID 37 (L): CA 54.877 54.877 55.883 -1.006 RESID 37 (L): CB 43.021 43.021 42.447 0.574 RESID 37 (L): H 7.444 7.444 7.935 -0.491 RESID 38 (T): N 116.689 116.689 116.318 0.371 RESID 38 (T): HA 4.469 4.469 4.204 0.265 RESID 38 (T): CA 61.736 61.736 62.544 -0.808 RESID 38 (T): CB 69.544 69.544 69.401 0.143 RESID 38 (T): H 7.925 7.925 7.629 0.296 RESID 39 (P): HA 4.473 4.473 4.576 -0.103 RESID 39 (P): C 177.055 177.055 177.387 -0.332 RESID 39 (P): CA 63.505 63.505 62.303 1.202 RESID 39 (P): CB 32.140 32.140 32.602 -0.462 RESID 40 (R): N 120.701 120.701 118.566 2.135 RESID 40 (R): HA 4.307 4.307 4.258 0.049 RESID 40 (R): C 176.527 176.527 176.745 -0.218 RESID 40 (R): CA 56.307 56.307 56.573 -0.266 RESID 40 (R): CB 30.797 30.797 30.083 0.714 RESID 40 (R): H 8.384 8.384 8.561 -0.177 RESID 41 (R): N 121.467 121.467 120.961 0.506 RESID 41 (R): HA 4.381 4.381 4.546 -0.165 RESID 41 (R): C 176.791 176.791 175.664 1.127 RESID 41 (R): CA 56.227 56.227 55.330 0.897 RESID 41 (R): CB 30.869 30.869 30.697 0.172 RESID 41 (R): H 8.367 8.367 7.778 0.589 RESID 42 (G): N 110.418 110.418 111.140 -0.722 RESID 42 (G): CA 45.347 45.347 44.599 0.748 RESID 42 (G): H 8.538 8.538 8.614 -0.076 RESID 44 (G): C 174.487 174.487 173.389 1.098 RESID 45 (S): N 115.788 115.788 117.344 -1.556 RESID 45 (S): HA 4.515 4.515 4.451 0.064 RESID 45 (S): C 175.337 175.337 175.933 -0.596 RESID 45 (S): CA 58.590 58.590 58.466 0.124 RESID 45 (S): CB 63.920 63.920 63.684 0.236 RESID 45 (S): H 8.422 8.422 8.662 -0.240 RESID 46 (G): N 111.003 111.003 114.463 -3.460 RESID 46 (G): C 174.837 174.837 175.560 -0.723 RESID 46 (G): CA 45.497 45.497 45.417 0.080 RESID 46 (G): H 8.600 8.600 8.940 -0.340 RESID 47 (G): N 108.933 108.933 109.372 -0.439 RESID 47 (G): C 174.864 174.864 175.130 -0.266 RESID 47 (G): H 8.398 8.398 8.324 0.074 RESID 48 (G): N 108.905 108.905 106.775 2.130 RESID 48 (G): C 174.496 174.496 173.979 0.517 RESID 48 (G): H 8.418 8.418 7.856 0.562 RESID 49 (S): N 115.575 115.575 116.013 -0.438 RESID 49 (S): HA 4.439 4.439 4.067 0.372 RESID 49 (S): C 174.539 174.539 173.437 1.102 RESID 49 (S): CA 58.826 58.826 58.674 0.152 RESID 49 (S): CB 64.100 64.100 62.172 1.928 RESID 49 (S): H 8.292 8.292 7.896 0.396 RESID 50 (M): N 121.907 121.907 124.242 -2.335 RESID 50 (M): HA 4.445 4.445 4.621 -0.176 RESID 50 (M): C 175.456 175.456 174.123 1.333 RESID 50 (M): CA 55.951 55.951 55.231 0.720 RESID 50 (M): CB 33.967 33.967 34.391 -0.424 RESID 50 (M): H 8.310 8.310 8.214 0.096 RESID 51 (D): N 122.904 122.904 124.407 -1.503 RESID 51 (D): HA 4.641 4.641 4.852 -0.211 RESID 51 (D): C 176.239 176.239 175.299 0.940 RESID 51 (D): CA 53.511 53.511 53.565 -0.054 RESID 51 (D): CB 41.513 41.513 45.071 -3.558 RESID 51 (D): H 8.506 8.506 8.598 -0.092 RESID 52 (A): N 123.354 123.354 126.220 -2.866 RESID 52 (A): HA 3.846 3.846 4.000 -0.154 RESID 52 (A): C 178.517 178.517 178.995 -0.478 RESID 52 (A): CA 55.598 55.598 55.275 0.323 RESID 52 (A): CB 18.617 18.617 18.988 -0.371 RESID 52 (A): H 8.506 8.506 8.715 -0.209 RESID 53 (K): N 117.034 117.034 118.062 -1.028 RESID 53 (K): HA 3.598 3.598 4.014 -0.416 RESID 53 (K): C 179.171 179.171 178.833 0.338 RESID 53 (K): CA 60.402 60.402 59.548 0.854 RESID 53 (K): CB 32.058 32.058 32.125 -0.067 RESID 53 (K): H 8.407 8.407 8.527 -0.120 RESID 54 (E): N 123.212 123.212 119.797 3.415 RESID 54 (E): HA 4.073 4.073 4.142 -0.069 RESID 54 (E): C 178.526 178.526 179.097 -0.571 RESID 54 (E): CA 59.744 59.744 59.069 0.675 RESID 54 (E): CB 29.338 29.338 29.135 0.203 RESID 54 (E): H 8.005 8.005 8.180 -0.175 RESID 55 (I): N 119.567 119.567 120.563 -0.996 RESID 55 (I): HA 3.429 3.429 3.656 -0.227 RESID 55 (I): C 177.999 177.999 177.778 0.221 RESID 55 (I): CA 65.612 65.612 65.966 -0.354 RESID 55 (I): CB 38.711 38.711 37.944 0.767 RESID 55 (I): H 8.088 8.088 8.563 -0.475 RESID 56 (L): N 116.646 116.646 120.113 -3.467 RESID 56 (L): HA 4.004 4.004 4.169 -0.165 RESID 56 (L): C 178.636 178.636 179.464 -0.828 RESID 56 (L): CA 58.064 58.064 58.045 0.019 RESID 56 (L): CB 42.944 42.944 40.551 2.393 RESID 56 (L): H 8.477 8.477 8.445 0.032 RESID 57 (T): N 117.148 117.148 116.403 0.745 RESID 57 (T): HA 3.833 3.833 3.951 -0.118 RESID 57 (T): C 175.836 175.836 176.894 -1.058 RESID 57 (T): CA 67.615 67.615 67.393 0.222 RESID 57 (T): CB 68.860 68.860 68.610 0.250 RESID 57 (T): H 8.260 8.260 8.547 -0.287 RESID 58 (R): N 120.818 120.818 121.500 -0.682 RESID 58 (R): HA 4.248 4.248 4.055 0.193 RESID 58 (R): C 179.476 179.476 178.231 1.245 RESID 58 (R): CA 59.275 59.275 59.687 -0.412 RESID 58 (R): CB 30.548 30.548 30.170 0.378 RESID 58 (R): H 8.202 8.202 8.287 -0.085 RESID 59 (F): N 119.668 119.668 121.568 -1.900 RESID 59 (F): HA 4.748 4.748 4.472 0.276 RESID 59 (F): C 178.260 178.260 177.261 0.999 RESID 59 (F): CA 60.277 60.277 60.525 -0.248 RESID 59 (F): CB 39.220 39.220 39.261 -0.041 RESID 59 (F): H 8.615 8.615 8.446 0.169 RESID 60 (K): N 123.687 123.687 118.931 4.756 RESID 60 (K): HA 3.487 3.487 3.647 -0.160 RESID 60 (K): C 177.801 177.801 178.280 -0.479 RESID 60 (K): CA 59.825 59.825 59.332 0.493 RESID 60 (K): CB 32.416 32.416 32.386 0.030 RESID 60 (K): H 8.800 8.800 8.380 0.420 RESID 61 (D): N 116.083 116.083 117.341 -1.258 RESID 61 (D): HA 4.593 4.593 4.448 0.145 RESID 61 (D): C 177.052 177.052 176.871 0.181 RESID 61 (D): CA 54.919 54.919 55.016 -0.097 RESID 61 (D): CB 41.006 41.006 41.105 -0.099 RESID 61 (D): H 8.107 8.107 7.875 0.232 RESID 62 (G): N 107.294 107.294 105.951 1.343 RESID 62 (G): C 175.018 175.018 175.693 -0.675 RESID 62 (G): CA 45.385 45.385 45.063 0.322 RESID 62 (G): H 7.625 7.625 7.494 0.131 RESID 63 (G): N 109.718 109.718 108.147 1.571 RESID 63 (G): C 173.393 173.393 174.215 -0.822 RESID 63 (G): CA 45.737 45.737 44.909 0.828 RESID 63 (G): H 8.687 8.687 8.188 0.499 RESID 64 (L): N 119.332 119.332 120.783 -1.451 RESID 64 (L): HA 4.718 4.718 4.695 0.023 RESID 64 (L): C 175.357 175.357 175.494 -0.137 RESID 64 (L): CA 53.937 53.937 54.327 -0.390 RESID 64 (L): CB 47.077 47.077 45.453 1.624 RESID 64 (L): H 7.034 7.034 7.292 -0.258 RESID 65 (D): N 121.569 121.569 124.827 -3.258 RESID 65 (D): HA 4.793 4.793 4.860 -0.067 RESID 65 (D): C 175.652 175.652 177.024 -1.372 RESID 65 (D): CA 52.877 52.877 53.511 -0.634 RESID 65 (D): CB 41.818 41.818 42.846 -1.028 RESID 65 (D): H 8.287 8.287 8.734 -0.447 RESID 66 (R): N 120.199 120.199 123.164 -2.965 RESID 66 (R): HA 3.755 3.755 3.963 -0.208 RESID 66 (R): C 177.271 177.271 177.793 -0.522 RESID 66 (R): CA 60.564 60.564 59.742 0.822 RESID 66 (R): CB 30.849 30.849 30.228 0.621 RESID 66 (R): H 8.860 8.860 8.834 0.026 RESID 67 (A): N 120.212 120.212 121.010 -0.798 RESID 67 (A): HA 4.084 4.084 4.201 -0.117 RESID 67 (A): C 181.015 181.015 179.611 1.404 RESID 67 (A): CA 55.176 55.176 54.848 0.328 RESID 67 (A): CB 17.841 17.841 18.003 -0.162 RESID 67 (A): H 8.339 8.339 8.570 -0.231 RESID 68 (A): N 122.433 122.433 121.745 0.688 RESID 68 (A): HA 4.155 4.155 3.976 0.179 RESID 68 (A): C 180.071 180.071 179.312 0.759 RESID 68 (A): CA 54.950 54.950 54.809 0.142 RESID 68 (A): CB 19.247 19.247 18.313 0.934 RESID 68 (A): H 8.184 8.184 8.347 -0.163 RESID 69 (A): N 119.845 119.845 121.251 -1.406 RESID 69 (A): HA 3.832 3.832 3.876 -0.044 RESID 69 (A): C 178.826 178.826 179.734 -0.908 RESID 69 (A): CA 55.530 55.530 55.089 0.441 RESID 69 (A): CB 17.977 17.977 17.901 0.076 RESID 69 (A): H 8.511 8.511 8.359 0.152 RESID 70 (Q): N 116.137 116.137 118.359 -2.222 RESID 70 (Q): HA 3.600 3.600 3.850 -0.250 RESID 70 (Q): C 177.832 177.832 178.503 -0.671 RESID 70 (Q): CA 60.050 60.050 58.771 1.279 RESID 70 (Q): CB 28.175 28.175 28.634 -0.459 RESID 70 (Q): H 8.528 8.528 8.216 0.312 RESID 71 (A): N 120.118 120.118 123.180 -3.062 RESID 71 (A): HA 4.063 4.063 4.035 0.028 RESID 71 (A): C 180.495 180.495 179.771 0.724 RESID 71 (A): CA 55.178 55.178 55.168 0.010 RESID 71 (A): CB 17.896 17.896 18.381 -0.485 RESID 71 (A): H 7.625 7.625 7.842 -0.217 RESID 72 (L): N 117.959 117.959 118.437 -0.478 RESID 72 (L): HA 4.173 4.173 4.098 0.075 RESID 72 (L): C 180.674 180.674 179.454 1.220 RESID 72 (L): CA 57.554 57.554 57.544 0.010 RESID 72 (L): CB 42.767 42.767 41.542 1.225 RESID 72 (L): H 8.068 8.068 7.865 0.203 RESID 73 (L): N 119.237 119.237 118.731 0.506 RESID 73 (L): HA 4.114 4.114 4.017 0.097 RESID 73 (L): C 177.691 177.691 177.965 -0.274 RESID 73 (L): CA 56.724 56.724 57.183 -0.459 RESID 73 (L): CB 42.589 42.589 41.788 0.801 RESID 73 (L): H 8.251 8.251 8.015 0.236 RESID 74 (A): N 120.421 120.421 117.837 2.584 RESID 74 (A): HA 4.288 4.288 4.242 0.046 RESID 74 (A): C 178.222 178.222 177.897 0.325 RESID 74 (A): CA 52.861 52.861 52.387 0.474 RESID 74 (A): CB 19.198 19.198 19.462 -0.264 RESID 74 (A): H 7.765 7.765 7.763 0.002 RESID 75 (G): N 106.485 106.485 105.737 0.748 RESID 75 (G): C 174.299 174.299 174.273 0.026 RESID 75 (G): CA 45.787 45.787 45.164 0.623 RESID 75 (G): H 7.895 7.895 7.504 0.391 RESID 76 (R): N 119.703 119.703 119.390 0.313 RESID 76 (R): HA 4.502 4.502 4.636 -0.134 RESID 76 (R): C 175.750 175.750 174.678 1.072 RESID 76 (R): CA 55.407 55.407 54.189 1.218 RESID 76 (R): CB 31.303 31.303 33.220 -1.917 RESID 76 (R): H 8.110 8.110 7.802 0.308 RESID 77 (T): N 116.771 116.771 115.787 0.984 RESID 77 (T): HA 4.582 4.582 4.449 0.133 RESID 77 (T): CA 59.920 59.920 60.378 -0.458 RESID 77 (T): CB 69.810 69.810 68.910 0.900 RESID 77 (T): H 8.181 8.181 8.386 -0.205 RESID 78 (P): HA 4.368 4.368 4.400 -0.032 RESID 78 (P): C 176.366 176.366 175.795 0.571 RESID 78 (P): CA 63.154 63.154 62.680 0.474 RESID 78 (P): CB 32.108 32.108 32.121 -0.013 RESID 79 (A): N 124.715 124.715 121.668 3.047 RESID 79 (A): HA 4.246 4.246 4.878 -0.632 RESID 79 (A): C 177.314 177.314 176.988 0.326 RESID 79 (A): CA 52.398 52.398 51.782 0.616 RESID 79 (A): CB 19.306 19.306 21.000 -1.694 RESID 79 (A): H 8.417 8.417 8.405 0.012 RESID 80 (A): N 123.467 123.467 122.586 0.881 RESID 80 (A): HA 4.290 4.290 4.747 -0.457 RESID 80 (A): C 177.000 177.000 177.982 -0.982 RESID 80 (A): CA 52.010 52.010 53.524 -1.514 RESID 80 (A): CB 19.447 19.447 19.026 0.421 RESID 80 (A): H 8.232 8.232 8.874 -0.642 RESID 81 (A): N 125.029 125.029 122.392 2.637 RESID 81 (A): HA 4.562 4.562 4.544 0.018 RESID 81 (A): CA 50.431 50.431 50.943 -0.512 RESID 81 (A): CB 19.480 19.480 18.910 0.570 RESID 81 (A): H 8.250 8.250 7.660 0.590 RESID 82 (P): HA 4.412 4.412 4.531 -0.119 RESID 82 (P): C 176.531 176.531 175.895 0.636 RESID 82 (P): CA 62.998 62.998 63.047 -0.049 RESID 82 (P): CB 32.083 32.083 32.234 -0.151 RESID 83 (R): N 122.956 122.956 121.515 1.441 RESID 83 (R): HA 4.611 4.611 4.663 -0.052 RESID 83 (R): CA 53.778 53.778 53.809 -0.031 RESID 83 (R): CB 30.242 30.242 31.157 -0.915 RESID 83 (R): H 8.384 8.384 7.955 0.429 N HA C CA CB H RESID 3 (G): 2.380 ----- -0.264 0.698 ----- 0.020 RESID 4 (S): 0.773 -0.073 0.113 -1.228 0.428 -0.527 RESID 5 (Y): 1.625 0.063 1.369 0.730 -1.161 0.572 RESID 6 (T): 1.856 -0.006 0.027 0.068 -0.969 0.306 RESID 7 (G): 0.130 ----- 0.007 1.151 ----- 0.294 RESID 8 (A): 1.275 -0.125 0.142 1.109 -0.664 -0.399 RESID 9 (G): 0.431 ----- -0.680 0.635 ----- 0.064 RESID 10 (E): 0.543 0.225 ----- -0.366 0.168 -0.056 RESID 11 (P): ----- 0.024 0.396 0.683 -0.751 ----- RESID 12 (S): 0.360 -0.003 -1.411 1.260 -0.092 0.477 RESID 13 (Q): -3.979 0.070 0.998 -0.766 0.501 -0.356 RESID 14 (A): 1.127 0.066 0.031 -0.425 0.525 0.560 RESID 15 (D): -0.135 -0.060 -0.248 -1.145 -0.193 0.370 RESID 16 (L): 1.571 0.146 -0.275 -0.516 0.057 -0.156 RESID 17 (D): 1.262 0.020 0.904 0.668 0.643 0.132 RESID 18 (A): -0.962 -0.051 1.454 0.112 -0.296 0.345 RESID 19 (L): 2.299 -0.048 -0.392 1.145 0.161 0.105 RESID 20 (L): 0.407 -0.192 0.718 0.234 -1.623 -0.194 RESID 21 (S): 0.733 0.026 -1.256 0.863 -0.169 0.312 RESID 22 (A): -0.565 -0.072 1.734 0.460 -0.201 0.417 RESID 23 (V): 0.846 0.048 1.912 1.256 0.326 0.768 RESID 24 (R): 2.114 -0.116 -0.381 1.137 -0.079 0.081 RESID 25 (D): -2.077 ----- 0.109 0.696 -0.132 0.098 RESID 26 (N): -2.067 0.112 -0.426 0.744 -0.318 -0.168 RESID 27 (R): 0.960 -0.089 -0.216 1.540 0.236 0.325 RESID 28 (L): -2.013 -0.056 0.043 0.331 2.050 -0.556 RESID 29 (S): -1.080 -0.185 -0.893 -0.201 0.117 0.396 RESID 30 (I): -2.116 -0.152 -0.690 0.948 0.134 0.121 RESID 31 (E): -1.611 -0.096 0.713 0.985 0.007 -0.222 RESID 32 (Q): 0.054 -0.086 1.251 0.147 0.928 -0.512 RESID 33 (A): 1.044 -0.297 -0.367 0.697 0.397 0.630 RESID 34 (V): -3.411 -0.182 1.113 0.153 -0.200 0.214 RESID 35 (T): 0.097 -0.108 0.553 0.286 0.000 -0.316 RESID 36 (L): 2.501 -0.117 -0.067 0.195 -0.100 0.109 RESID 37 (L): 0.924 0.132 -0.626 -1.006 0.574 -0.491 RESID 38 (T): 0.371 0.265 ----- -0.808 0.143 0.296 RESID 39 (P): ----- -0.103 -0.332 1.202 -0.462 ----- RESID 40 (R): 2.135 0.049 -0.218 -0.266 0.714 -0.177 RESID 41 (R): 0.506 -0.165 1.127 0.897 0.172 0.589 RESID 42 (G): -0.722 ----- ----- 0.748 ----- -0.076 RESID 44 (G): ----- ----- 1.098 ----- ----- ----- RESID 45 (S): -1.556 0.064 -0.596 0.124 0.236 -0.240 RESID 46 (G): -3.460 ----- -0.723 0.080 ----- -0.340 RESID 47 (G): -0.439 ----- -0.266 ----- ----- 0.074 RESID 48 (G): 2.130 ----- 0.517 ----- ----- 0.562 RESID 49 (S): -0.438 0.372 1.102 0.152 1.928 0.396 RESID 50 (M): -2.335 -0.176 1.333 0.720 -0.424 0.096 RESID 51 (D): -1.503 -0.211 0.940 -0.054 -3.558 -0.092 RESID 52 (A): -2.866 -0.154 -0.478 0.323 -0.371 -0.209 RESID 53 (K): -1.028 -0.416 0.338 0.854 -0.067 -0.120 RESID 54 (E): 3.415 -0.069 -0.571 0.675 0.203 -0.175 RESID 55 (I): -0.996 -0.227 0.221 -0.354 0.767 -0.475 RESID 56 (L): -3.467 -0.165 -0.828 0.019 2.393 0.032 RESID 57 (T): 0.745 -0.118 -1.058 0.222 0.250 -0.287 RESID 58 (R): -0.682 0.193 1.245 -0.412 0.378 -0.085 RESID 59 (F): -1.900 0.276 0.999 -0.248 -0.041 0.169 RESID 60 (K): 4.756 -0.160 -0.479 0.493 0.030 0.420 RESID 61 (D): -1.258 0.145 0.181 -0.097 -0.099 0.232 RESID 62 (G): 1.343 ----- -0.675 0.322 ----- 0.131 RESID 63 (G): 1.571 ----- -0.822 0.828 ----- 0.499 RESID 64 (L): -1.451 0.023 -0.137 -0.390 1.624 -0.258 RESID 65 (D): -3.258 -0.067 -1.372 -0.634 -1.028 -0.447 RESID 66 (R): -2.965 -0.208 -0.522 0.822 0.621 0.026 RESID 67 (A): -0.798 -0.117 1.404 0.328 -0.162 -0.231 RESID 68 (A): 0.688 0.179 0.759 0.142 0.934 -0.163 RESID 69 (A): -1.406 -0.044 -0.908 0.441 0.076 0.152 RESID 70 (Q): -2.222 -0.250 -0.671 1.279 -0.459 0.312 RESID 71 (A): -3.062 0.028 0.724 0.010 -0.485 -0.217 RESID 72 (L): -0.478 0.075 1.220 0.010 1.225 0.203 RESID 73 (L): 0.506 0.097 -0.274 -0.459 0.801 0.236 RESID 74 (A): 2.584 0.046 0.325 0.474 -0.264 0.002 RESID 75 (G): 0.748 ----- 0.026 0.623 ----- 0.391 RESID 76 (R): 0.313 -0.134 1.072 1.218 -1.917 0.308 RESID 77 (T): 0.984 0.133 ----- -0.458 0.900 -0.205 RESID 78 (P): ----- -0.032 0.571 0.474 -0.013 ----- RESID 79 (A): 3.047 -0.632 0.326 0.616 -1.694 0.012 RESID 80 (A): 0.881 -0.457 -0.982 -1.514 0.421 -0.642 RESID 81 (A): 2.637 0.018 ----- -0.512 0.570 0.590 RESID 82 (P): ----- -0.119 0.636 -0.049 -0.151 ----- RESID 83 (R): 1.441 -0.052 ----- -0.031 -0.915 0.429 DATA CS_STAT_INFO N RMS: 1.848 ppm Count: 75 Average Difference: 0.029 +/- 1.860 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 85 Average Difference: 0.014 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 75 Average Difference: -0.147 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 0.708 ppm Count: 78 Average Difference: -0.281 +/- 0.654 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 70 Average Difference: -0.027 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 75 Average Difference: -0.060 +/- 0.333 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.465 0.007 RESID 2 (P): C 177.459 177.459 177.564 -0.105 RESID 2 (P): CA 63.574 63.574 62.955 0.620 RESID 2 (P): CB 32.146 32.146 32.289 -0.143 RESID 3 (G): N 109.882 109.882 112.174 -2.292 RESID 3 (G): C 174.103 174.103 175.607 -1.504 RESID 3 (G): CA 45.272 45.272 45.765 -0.493 RESID 3 (G): H 8.645 8.645 8.589 0.056 RESID 4 (S): N 115.534 115.534 114.436 1.098 RESID 4 (S): HA 4.438 4.438 4.359 0.079 RESID 4 (S): C 174.137 174.137 175.246 -1.109 RESID 4 (S): CA 58.319 58.319 58.414 -0.095 RESID 4 (S): CB 63.864 63.864 63.720 0.144 RESID 4 (S): H 8.127 8.127 8.308 -0.181 RESID 5 (Y): N 122.533 122.533 124.542 -2.009 RESID 5 (Y): HA 4.670 4.670 4.443 0.227 RESID 5 (Y): C 176.109 176.109 174.813 1.296 RESID 5 (Y): CA 58.115 58.115 58.755 -0.640 RESID 5 (Y): CB 38.855 38.855 38.995 -0.140 RESID 5 (Y): H 8.349 8.349 7.894 0.455 RESID 6 (T): N 116.290 116.290 118.290 -2.000 RESID 6 (T): HA 4.305 4.305 4.176 0.129 RESID 6 (T): C 174.899 174.899 172.180 2.719 RESID 6 (T): CA 61.743 61.743 60.810 0.933 RESID 6 (T): CB 69.859 69.859 71.650 -1.790 RESID 6 (T): H 8.177 8.177 7.276 0.901 RESID 7 (G): N 110.576 110.576 108.945 1.631 RESID 7 (G): C 173.596 173.596 173.382 0.214 RESID 7 (G): CA 45.347 45.347 45.751 -0.404 RESID 7 (G): H 7.646 7.646 7.824 -0.178 RESID 8 (A): N 123.499 123.499 123.321 0.178 RESID 8 (A): HA 4.355 4.355 4.010 0.345 RESID 8 (A): C 178.119 178.119 177.955 0.164 RESID 8 (A): CA 52.547 52.547 52.206 0.341 RESID 8 (A): CB 19.387 19.387 18.247 1.140 RESID 8 (A): H 8.171 8.171 8.497 -0.326 RESID 9 (G): N 108.467 108.467 105.883 2.584 RESID 9 (G): C 173.664 173.664 172.710 0.954 RESID 9 (G): CA 45.129 45.129 44.630 0.499 RESID 9 (G): H 8.398 8.398 8.117 0.281 RESID 10 (E): N 121.535 121.535 120.146 1.389 RESID 10 (E): HA 4.598 4.598 4.582 0.016 RESID 10 (E): CA 54.252 54.252 54.017 0.235 RESID 10 (E): CB 29.959 29.959 30.945 -0.986 RESID 10 (E): H 8.230 8.230 8.398 -0.168 RESID 11 (P): HA 4.454 4.454 4.460 -0.006 RESID 11 (P): C 176.799 176.799 175.494 1.305 RESID 11 (P): CA 63.302 63.302 63.114 0.188 RESID 11 (P): CB 32.024 32.024 32.329 -0.305 RESID 12 (S): N 117.122 117.122 116.773 0.349 RESID 12 (S): HA 4.469 4.469 4.738 -0.269 RESID 12 (S): C 174.904 174.904 175.392 -0.488 RESID 12 (S): CA 57.876 57.876 56.522 1.354 RESID 12 (S): CB 64.624 64.624 66.121 -1.497 RESID 12 (S): H 8.721 8.721 8.166 0.555 RESID 13 (Q): N 121.678 121.678 123.009 -1.331 RESID 13 (Q): HA 4.120 4.120 4.065 0.055 RESID 13 (Q): C 178.113 178.113 177.278 0.835 RESID 13 (Q): CA 57.857 57.857 58.537 -0.680 RESID 13 (Q): CB 28.742 28.742 28.121 0.621 RESID 13 (Q): H 8.660 8.660 9.068 -0.408 RESID 14 (A): N 122.557 122.557 122.385 0.172 RESID 14 (A): HA 4.208 4.208 4.130 0.078 RESID 14 (A): C 179.168 179.168 179.368 -0.200 RESID 14 (A): CA 54.063 54.063 54.606 -0.543 RESID 14 (A): CB 18.974 18.974 17.998 0.976 RESID 14 (A): H 8.251 8.251 8.197 0.054 RESID 15 (D): N 120.191 120.191 119.555 0.636 RESID 15 (D): HA 4.495 4.495 4.478 0.017 RESID 15 (D): C 178.121 178.121 178.376 -0.255 RESID 15 (D): CA 55.503 55.503 56.699 -1.196 RESID 15 (D): CB 40.585 40.585 41.121 -0.536 RESID 15 (D): H 8.049 8.049 7.750 0.299 RESID 16 (L): N 122.661 122.661 120.059 2.602 RESID 16 (L): HA 4.003 4.003 3.887 0.116 RESID 16 (L): C 178.320 178.320 178.476 -0.156 RESID 16 (L): CA 57.735 57.735 58.084 -0.349 RESID 16 (L): CB 41.917 41.917 41.904 0.014 RESID 16 (L): H 8.258 8.258 8.242 0.016 RESID 17 (D): N 119.364 119.364 118.667 0.697 RESID 17 (D): HA 4.243 4.243 4.222 0.021 RESID 17 (D): C 178.534 178.534 177.744 0.790 RESID 17 (D): CA 58.094 58.094 57.474 0.620 RESID 17 (D): CB 41.455 41.455 40.838 0.617 RESID 17 (D): H 8.299 8.299 8.080 0.219 RESID 18 (A): N 121.057 121.057 121.901 -0.844 RESID 18 (A): HA 4.125 4.125 4.146 -0.021 RESID 18 (A): C 180.942 180.942 179.673 1.269 RESID 18 (A): CA 54.947 54.947 54.936 0.011 RESID 18 (A): CB 18.217 18.217 18.495 -0.278 RESID 18 (A): H 7.851 7.851 7.396 0.455 RESID 19 (L): N 122.159 122.159 120.045 2.114 RESID 19 (L): HA 3.975 3.975 4.048 -0.073 RESID 19 (L): C 178.447 178.447 178.683 -0.236 RESID 19 (L): CA 58.814 58.814 57.830 0.984 RESID 19 (L): CB 42.373 42.373 42.178 0.195 RESID 19 (L): H 7.941 7.941 7.577 0.364 RESID 20 (L): N 119.065 119.065 118.581 0.484 RESID 20 (L): HA 3.710 3.710 3.844 -0.134 RESID 20 (L): C 179.763 179.763 179.119 0.644 RESID 20 (L): CA 58.397 58.397 58.407 -0.010 RESID 20 (L): CB 39.866 39.866 41.303 -1.437 RESID 20 (L): H 8.454 8.454 8.571 -0.117 RESID 21 (S): N 115.603 115.603 114.928 0.675 RESID 21 (S): HA 4.199 4.199 4.196 0.003 RESID 21 (S): C 175.002 175.002 176.392 -1.390 RESID 21 (S): CA 62.502 62.502 61.652 0.850 RESID 21 (S): CB 62.806 62.806 62.956 -0.150 RESID 21 (S): H 8.248 8.248 8.161 0.087 RESID 22 (A): N 123.437 123.437 123.886 -0.449 RESID 22 (A): HA 4.066 4.066 4.176 -0.110 RESID 22 (A): C 180.273 180.273 178.621 1.652 RESID 22 (A): CA 55.487 55.487 54.708 0.779 RESID 22 (A): CB 18.231 18.231 18.446 -0.215 RESID 22 (A): H 7.982 7.982 7.404 0.578 RESID 23 (V): N 119.580 119.580 118.990 0.590 RESID 23 (V): HA 4.233 4.233 4.188 0.045 RESID 23 (V): C 180.144 180.144 178.335 1.809 RESID 23 (V): CA 65.474 65.474 64.305 1.169 RESID 23 (V): CB 32.211 32.211 31.908 0.303 RESID 23 (V): H 8.382 8.382 7.674 0.708 RESID 24 (R): N 122.585 122.585 121.060 1.525 RESID 24 (R): HA 3.921 3.921 4.055 -0.134 RESID 24 (R): C 177.169 177.169 177.494 -0.325 RESID 24 (R): CA 59.514 59.514 58.326 1.188 RESID 24 (R): CB 29.895 29.895 30.062 -0.167 RESID 24 (R): H 8.589 8.589 8.545 0.044 RESID 25 (D): N 115.538 115.538 117.032 -1.494 RESID 25 (D): C 175.579 175.579 175.395 0.184 RESID 25 (D): CA 54.353 54.353 52.743 1.610 RESID 25 (D): CB 40.715 40.715 40.703 0.012 RESID 25 (D): H 8.083 8.083 7.846 0.237 RESID 26 (N): N 113.668 113.668 115.849 -2.181 RESID 26 (N): HA 4.492 4.492 4.439 0.053 RESID 26 (N): C 174.953 174.953 175.510 -0.557 RESID 26 (N): CA 55.223 55.223 54.533 0.690 RESID 26 (N): CB 37.451 37.451 37.845 -0.394 RESID 26 (N): H 7.860 7.860 7.990 -0.130 RESID 27 (R): N 117.078 117.078 115.714 1.364 RESID 27 (R): HA 4.303 4.303 4.420 -0.117 RESID 27 (R): C 176.011 176.011 176.336 -0.325 RESID 27 (R): CA 57.582 57.582 55.910 1.672 RESID 27 (R): CB 31.374 31.374 31.163 0.211 RESID 27 (R): H 8.700 8.700 8.495 0.205 RESID 28 (L): N 119.538 119.538 121.446 -1.908 RESID 28 (L): HA 4.626 4.626 4.636 -0.010 RESID 28 (L): C 175.563 175.563 175.539 0.024 RESID 28 (L): CA 53.403 53.403 52.951 0.452 RESID 28 (L): CB 46.720 46.720 44.746 1.974 RESID 28 (L): H 7.101 7.101 7.650 -0.549 RESID 29 (S): N 119.714 119.714 120.864 -1.150 RESID 29 (S): HA 4.512 4.512 4.726 -0.214 RESID 29 (S): C 174.769 174.769 175.826 -1.057 RESID 29 (S): CA 56.883 56.883 57.242 -0.359 RESID 29 (S): CB 65.067 65.067 64.967 0.100 RESID 29 (S): H 8.885 8.885 8.584 0.301 RESID 30 (I): N 121.990 121.990 123.751 -1.761 RESID 30 (I): HA 3.564 3.564 3.742 -0.178 RESID 30 (I): C 177.419 177.419 177.698 -0.279 RESID 30 (I): CA 65.706 65.706 65.114 0.592 RESID 30 (I): CB 37.132 37.132 37.124 0.008 RESID 30 (I): H 8.953 8.953 8.853 0.100 RESID 31 (E): N 117.222 117.222 118.025 -0.803 RESID 31 (E): HA 3.863 3.863 4.005 -0.142 RESID 31 (E): C 179.559 179.559 178.686 0.873 RESID 31 (E): CA 60.514 60.514 59.246 1.268 RESID 31 (E): CB 29.046 29.046 28.558 0.488 RESID 31 (E): H 8.669 8.669 8.934 -0.265 RESID 32 (Q): N 118.595 118.595 119.706 -1.111 RESID 32 (Q): HA 4.045 4.045 4.152 -0.107 RESID 32 (Q): C 179.113 179.113 178.257 0.856 RESID 32 (Q): CA 58.501 58.501 58.630 -0.130 RESID 32 (Q): CB 29.286 29.286 28.366 0.920 RESID 32 (Q): H 7.949 7.949 8.254 -0.305 RESID 33 (A): N 123.062 123.062 122.237 0.825 RESID 33 (A): HA 3.913 3.913 4.125 -0.211 RESID 33 (A): C 178.918 178.918 179.841 -0.923 RESID 33 (A): CA 55.538 55.538 55.064 0.474 RESID 33 (A): CB 19.146 19.146 18.258 0.888 RESID 33 (A): H 8.520 8.520 8.400 0.120 RESID 34 (V): N 115.551 115.551 118.888 -3.337 RESID 34 (V): HA 3.383 3.383 3.771 -0.388 RESID 34 (V): C 179.013 179.013 178.031 0.982 RESID 34 (V): CA 67.031 67.031 66.550 0.481 RESID 34 (V): CB 31.575 31.575 30.953 0.622 RESID 34 (V): H 8.469 8.469 7.562 0.907 RESID 35 (T): N 114.806 114.806 115.766 -0.960 RESID 35 (T): HA 4.012 4.012 4.081 -0.069 RESID 35 (T): C 176.151 176.151 176.896 -0.745 RESID 35 (T): CA 65.944 65.944 66.164 -0.220 RESID 35 (T): CB 68.902 68.902 68.831 0.071 RESID 35 (T): H 7.598 7.598 7.836 -0.238 RESID 36 (L): N 120.922 120.922 119.740 1.182 RESID 36 (L): HA 4.183 4.183 4.177 0.006 RESID 36 (L): C 177.940 177.940 178.368 -0.428 RESID 36 (L): CA 56.610 56.610 56.392 0.218 RESID 36 (L): CB 42.277 42.277 42.008 0.269 RESID 36 (L): H 7.516 7.516 7.971 -0.455 RESID 37 (L): N 118.066 118.066 118.282 -0.216 RESID 37 (L): HA 4.337 4.337 4.263 0.074 RESID 37 (L): C 177.013 177.013 176.872 0.141 RESID 37 (L): CA 54.877 54.877 56.899 -2.022 RESID 37 (L): CB 43.021 43.021 43.198 -0.177 RESID 37 (L): H 7.444 7.444 7.224 0.220 RESID 38 (T): N 116.689 116.689 113.065 3.624 RESID 38 (T): HA 4.469 4.469 4.661 -0.192 RESID 38 (T): CA 61.736 61.736 60.791 0.945 RESID 38 (T): CB 69.544 69.544 70.865 -1.321 RESID 38 (T): H 7.925 7.925 8.279 -0.354 RESID 39 (P): HA 4.473 4.473 4.447 0.026 RESID 39 (P): C 177.055 177.055 176.033 1.022 RESID 39 (P): CA 63.505 63.505 62.945 0.560 RESID 39 (P): CB 32.140 32.140 32.306 -0.166 RESID 40 (R): N 120.701 120.701 123.342 -2.641 RESID 40 (R): HA 4.307 4.307 4.513 -0.206 RESID 40 (R): C 176.527 176.527 176.369 0.158 RESID 40 (R): CA 56.307 56.307 55.301 1.006 RESID 40 (R): CB 30.797 30.797 32.101 -1.304 RESID 40 (R): H 8.384 8.384 8.270 0.114 RESID 41 (R): N 121.467 121.467 123.482 -2.015 RESID 41 (R): HA 4.381 4.381 4.403 -0.022 RESID 41 (R): C 176.791 176.791 177.699 -0.908 RESID 41 (R): CA 56.227 56.227 56.511 -0.284 RESID 41 (R): CB 30.869 30.869 30.497 0.372 RESID 41 (R): H 8.367 8.367 8.645 -0.278 RESID 42 (G): N 110.418 110.418 108.105 2.313 RESID 42 (G): CA 45.347 45.347 44.550 0.797 RESID 42 (G): H 8.538 8.538 8.248 0.290 RESID 44 (G): C 174.487 174.487 174.641 -0.154 RESID 45 (S): N 115.788 115.788 118.072 -2.284 RESID 45 (S): HA 4.515 4.515 4.251 0.264 RESID 45 (S): C 175.337 175.337 176.355 -1.018 RESID 45 (S): CA 58.590 58.590 59.968 -1.378 RESID 45 (S): CB 63.920 63.920 63.010 0.910 RESID 45 (S): H 8.422 8.422 8.506 -0.084 RESID 46 (G): N 111.003 111.003 113.900 -2.897 RESID 46 (G): C 174.837 174.837 174.829 0.008 RESID 46 (G): CA 45.497 45.497 44.863 0.634 RESID 46 (G): H 8.600 8.600 8.850 -0.250 RESID 47 (G): N 108.933 108.933 109.906 -0.973 RESID 47 (G): C 174.864 174.864 174.701 0.163 RESID 47 (G): H 8.398 8.398 7.624 0.774 RESID 48 (G): N 108.905 108.905 106.562 2.343 RESID 48 (G): C 174.496 174.496 174.596 -0.100 RESID 48 (G): H 8.418 8.418 7.989 0.429 RESID 49 (S): N 115.575 115.575 115.103 0.472 RESID 49 (S): HA 4.439 4.439 4.322 0.117 RESID 49 (S): C 174.539 174.539 174.564 -0.025 RESID 49 (S): CA 58.826 58.826 58.560 0.266 RESID 49 (S): CB 64.100 64.100 63.973 0.127 RESID 49 (S): H 8.292 8.292 8.166 0.126 RESID 50 (M): N 121.907 121.907 118.680 3.227 RESID 50 (M): HA 4.445 4.445 4.098 0.347 RESID 50 (M): C 175.456 175.456 175.183 0.273 RESID 50 (M): CA 55.951 55.951 55.840 0.111 RESID 50 (M): CB 33.967 33.967 30.616 3.351 RESID 50 (M): H 8.310 8.310 8.682 -0.372 RESID 51 (D): N 122.904 122.904 120.046 2.858 RESID 51 (D): HA 4.641 4.641 4.647 -0.006 RESID 51 (D): C 176.239 176.239 177.200 -0.961 RESID 51 (D): CA 53.511 53.511 53.771 -0.260 RESID 51 (D): CB 41.513 41.513 43.453 -1.940 RESID 51 (D): H 8.506 8.506 7.902 0.604 RESID 52 (A): N 123.354 123.354 127.622 -4.268 RESID 52 (A): HA 3.846 3.846 3.962 -0.116 RESID 52 (A): C 178.517 178.517 179.266 -0.749 RESID 52 (A): CA 55.598 55.598 55.135 0.463 RESID 52 (A): CB 18.617 18.617 18.706 -0.089 RESID 52 (A): H 8.506 8.506 8.663 -0.157 RESID 53 (K): N 117.034 117.034 117.984 -0.950 RESID 53 (K): HA 3.598 3.598 4.026 -0.428 RESID 53 (K): C 179.171 179.171 178.728 0.443 RESID 53 (K): CA 60.402 60.402 59.561 0.841 RESID 53 (K): CB 32.058 32.058 32.154 -0.096 RESID 53 (K): H 8.407 8.407 8.318 0.089 RESID 54 (E): N 123.212 123.212 119.948 3.264 RESID 54 (E): HA 4.073 4.073 4.124 -0.051 RESID 54 (E): C 178.526 178.526 179.018 -0.492 RESID 54 (E): CA 59.744 59.744 59.023 0.721 RESID 54 (E): CB 29.338 29.338 29.055 0.283 RESID 54 (E): H 8.005 8.005 8.091 -0.086 RESID 55 (I): N 119.567 119.567 120.807 -1.240 RESID 55 (I): HA 3.429 3.429 3.732 -0.303 RESID 55 (I): C 177.999 177.999 178.228 -0.229 RESID 55 (I): CA 65.612 65.612 65.643 -0.031 RESID 55 (I): CB 38.711 38.711 37.874 0.837 RESID 55 (I): H 8.088 8.088 8.327 -0.239 RESID 56 (L): N 116.646 116.646 120.206 -3.560 RESID 56 (L): HA 4.004 4.004 4.135 -0.131 RESID 56 (L): C 178.636 178.636 179.426 -0.790 RESID 56 (L): CA 58.064 58.064 58.070 -0.006 RESID 56 (L): CB 42.944 42.944 40.488 2.456 RESID 56 (L): H 8.477 8.477 8.501 -0.024 RESID 57 (T): N 117.148 117.148 116.194 0.954 RESID 57 (T): HA 3.833 3.833 3.923 -0.090 RESID 57 (T): C 175.836 175.836 176.900 -1.064 RESID 57 (T): CA 67.615 67.615 67.386 0.229 RESID 57 (T): CB 68.860 68.860 68.590 0.270 RESID 57 (T): H 8.260 8.260 8.535 -0.275 RESID 58 (R): N 120.818 120.818 121.251 -0.433 RESID 58 (R): HA 4.248 4.248 4.059 0.189 RESID 58 (R): C 179.476 179.476 178.240 1.236 RESID 58 (R): CA 59.275 59.275 59.549 -0.274 RESID 58 (R): CB 30.548 30.548 30.155 0.393 RESID 58 (R): H 8.202 8.202 8.130 0.072 RESID 59 (F): N 119.668 119.668 121.502 -1.834 RESID 59 (F): HA 4.748 4.748 4.510 0.238 RESID 59 (F): C 178.260 178.260 177.339 0.921 RESID 59 (F): CA 60.277 60.277 60.423 -0.146 RESID 59 (F): CB 39.220 39.220 39.338 -0.118 RESID 59 (F): H 8.615 8.615 8.555 0.060 RESID 60 (K): N 123.687 123.687 118.248 5.439 RESID 60 (K): HA 3.487 3.487 3.820 -0.333 RESID 60 (K): C 177.801 177.801 178.197 -0.396 RESID 60 (K): CA 59.825 59.825 58.913 0.912 RESID 60 (K): CB 32.416 32.416 32.173 0.243 RESID 60 (K): H 8.800 8.800 8.327 0.473 RESID 61 (D): N 116.083 116.083 117.036 -0.953 RESID 61 (D): HA 4.593 4.593 4.507 0.086 RESID 61 (D): C 177.052 177.052 176.628 0.424 RESID 61 (D): CA 54.919 54.919 54.643 0.276 RESID 61 (D): CB 41.006 41.006 41.496 -0.490 RESID 61 (D): H 8.107 8.107 7.853 0.254 RESID 62 (G): N 107.294 107.294 106.076 1.218 RESID 62 (G): C 175.018 175.018 175.784 -0.766 RESID 62 (G): CA 45.385 45.385 45.317 0.068 RESID 62 (G): H 7.625 7.625 7.386 0.239 RESID 63 (G): N 109.718 109.718 108.015 1.703 RESID 63 (G): C 173.393 173.393 174.402 -1.009 RESID 63 (G): CA 45.737 45.737 44.928 0.809 RESID 63 (G): H 8.687 8.687 8.002 0.685 RESID 64 (L): N 119.332 119.332 121.659 -2.327 RESID 64 (L): HA 4.718 4.718 4.742 -0.024 RESID 64 (L): C 175.357 175.357 175.172 0.185 RESID 64 (L): CA 53.937 53.937 53.715 0.222 RESID 64 (L): CB 47.077 47.077 45.050 2.027 RESID 64 (L): H 7.034 7.034 7.403 -0.369 RESID 65 (D): N 121.569 121.569 125.130 -3.561 RESID 65 (D): HA 4.793 4.793 4.829 -0.036 RESID 65 (D): C 175.652 175.652 177.575 -1.923 RESID 65 (D): CA 52.877 52.877 54.605 -1.728 RESID 65 (D): CB 41.818 41.818 43.090 -1.272 RESID 65 (D): H 8.287 8.287 8.676 -0.389 RESID 66 (R): N 120.199 120.199 123.271 -3.072 RESID 66 (R): HA 3.755 3.755 3.930 -0.175 RESID 66 (R): C 177.271 177.271 177.851 -0.580 RESID 66 (R): CA 60.564 60.564 60.070 0.494 RESID 66 (R): CB 30.849 30.849 30.286 0.563 RESID 66 (R): H 8.860 8.860 8.952 -0.092 RESID 67 (A): N 120.212 120.212 120.333 -0.121 RESID 67 (A): HA 4.084 4.084 4.132 -0.048 RESID 67 (A): C 181.015 181.015 179.514 1.501 RESID 67 (A): CA 55.176 55.176 54.916 0.260 RESID 67 (A): CB 17.841 17.841 18.038 -0.197 RESID 67 (A): H 8.339 8.339 8.498 -0.159 RESID 68 (A): N 122.433 122.433 121.077 1.356 RESID 68 (A): HA 4.155 4.155 4.144 0.011 RESID 68 (A): C 180.071 180.071 179.479 0.592 RESID 68 (A): CA 54.950 54.950 54.473 0.477 RESID 68 (A): CB 19.247 19.247 18.221 1.026 RESID 68 (A): H 8.184 8.184 7.638 0.546 RESID 69 (A): N 119.845 119.845 121.323 -1.478 RESID 69 (A): HA 3.832 3.832 3.878 -0.046 RESID 69 (A): C 178.826 178.826 179.798 -0.972 RESID 69 (A): CA 55.530 55.530 55.113 0.417 RESID 69 (A): CB 17.977 17.977 17.869 0.108 RESID 69 (A): H 8.511 8.511 8.534 -0.023 RESID 70 (Q): N 116.137 116.137 118.153 -2.016 RESID 70 (Q): HA 3.600 3.600 3.826 -0.226 RESID 70 (Q): C 177.832 177.832 178.455 -0.623 RESID 70 (Q): CA 60.050 60.050 58.885 1.165 RESID 70 (Q): CB 28.175 28.175 28.633 -0.458 RESID 70 (Q): H 8.528 8.528 8.180 0.348 RESID 71 (A): N 120.118 120.118 123.216 -3.098 RESID 71 (A): HA 4.063 4.063 4.039 0.024 RESID 71 (A): C 180.495 180.495 179.844 0.651 RESID 71 (A): CA 55.178 55.178 55.167 0.011 RESID 71 (A): CB 17.896 17.896 18.397 -0.501 RESID 71 (A): H 7.625 7.625 7.899 -0.274 RESID 72 (L): N 117.959 117.959 118.619 -0.660 RESID 72 (L): HA 4.173 4.173 4.188 -0.015 RESID 72 (L): C 180.674 180.674 179.507 1.167 RESID 72 (L): CA 57.554 57.554 57.377 0.177 RESID 72 (L): CB 42.767 42.767 41.495 1.272 RESID 72 (L): H 8.068 8.068 8.216 -0.148 RESID 73 (L): N 119.237 119.237 118.553 0.684 RESID 73 (L): HA 4.114 4.114 4.056 0.058 RESID 73 (L): C 177.691 177.691 178.974 -1.283 RESID 73 (L): CA 56.724 56.724 57.096 -0.372 RESID 73 (L): CB 42.589 42.589 41.831 0.758 RESID 73 (L): H 8.251 8.251 7.803 0.448 RESID 74 (A): N 120.421 120.421 119.048 1.373 RESID 74 (A): HA 4.288 4.288 4.375 -0.087 RESID 74 (A): C 178.222 178.222 178.261 -0.039 RESID 74 (A): CA 52.861 52.861 52.193 0.668 RESID 74 (A): CB 19.198 19.198 19.022 0.176 RESID 74 (A): H 7.765 7.765 7.872 -0.107 RESID 75 (G): N 106.485 106.485 106.881 -0.396 RESID 75 (G): C 174.299 174.299 174.666 -0.367 RESID 75 (G): CA 45.787 45.787 45.333 0.454 RESID 75 (G): H 7.895 7.895 7.697 0.198 RESID 76 (R): N 119.703 119.703 118.560 1.143 RESID 76 (R): HA 4.502 4.502 4.799 -0.297 RESID 76 (R): C 175.750 175.750 174.518 1.232 RESID 76 (R): CA 55.407 55.407 53.992 1.415 RESID 76 (R): CB 31.303 31.303 32.538 -1.235 RESID 76 (R): H 8.110 8.110 8.316 -0.206 RESID 77 (T): N 116.771 116.771 112.669 4.102 RESID 77 (T): HA 4.582 4.582 4.724 -0.142 RESID 77 (T): CA 59.920 59.920 58.494 1.426 RESID 77 (T): CB 69.810 69.810 69.438 0.372 RESID 77 (T): H 8.181 8.181 8.219 -0.038 RESID 78 (P): HA 4.368 4.368 4.472 -0.104 RESID 78 (P): C 176.366 176.366 176.695 -0.329 RESID 78 (P): CA 63.154 63.154 62.383 0.771 RESID 78 (P): CB 32.108 32.108 32.041 0.067 RESID 79 (A): N 124.715 124.715 125.245 -0.530 RESID 79 (A): HA 4.246 4.246 4.125 0.121 RESID 79 (A): C 177.314 177.314 178.114 -0.800 RESID 79 (A): CA 52.398 52.398 52.749 -0.351 RESID 79 (A): CB 19.306 19.306 18.568 0.738 RESID 79 (A): H 8.417 8.417 8.222 0.195 RESID 80 (A): N 123.467 123.467 124.711 -1.244 RESID 80 (A): HA 4.290 4.290 3.988 0.302 RESID 80 (A): C 177.000 177.000 177.305 -0.305 RESID 80 (A): CA 52.010 52.010 52.324 -0.314 RESID 80 (A): CB 19.447 19.447 17.860 1.587 RESID 80 (A): H 8.232 8.232 8.683 -0.451 RESID 81 (A): N 125.029 125.029 119.735 5.294 RESID 81 (A): HA 4.562 4.562 4.062 0.500 RESID 81 (A): CA 50.431 50.431 52.097 -1.666 RESID 81 (A): CB 19.480 19.480 17.894 1.586 RESID 81 (A): H 8.250 8.250 7.667 0.583 RESID 82 (P): HA 4.412 4.412 4.362 0.050 RESID 82 (P): C 176.531 176.531 176.249 0.282 RESID 82 (P): CA 62.998 62.998 62.668 0.330 RESID 82 (P): CB 32.083 32.083 30.296 1.787 RESID 83 (R): N 122.956 122.956 117.639 5.317 RESID 83 (R): HA 4.611 4.611 4.020 0.591 RESID 83 (R): CA 53.778 53.778 56.233 -2.455 RESID 83 (R): CB 30.242 30.242 27.479 2.763 RESID 83 (R): H 8.384 8.384 8.138 0.246 N HA C CA CB H RESID 3 (G): -2.292 ----- -1.504 -0.493 ----- 0.056 RESID 4 (S): 1.098 0.079 -1.109 -0.095 0.144 -0.181 RESID 5 (Y): -2.009 0.227 1.296 -0.640 -0.140 0.455 RESID 6 (T): -2.000 0.129 2.719 0.933 -1.790 0.901 RESID 7 (G): 1.631 ----- 0.214 -0.404 ----- -0.178 RESID 8 (A): 0.178 0.345 0.164 0.341 1.140 -0.326 RESID 9 (G): 2.584 ----- 0.954 0.499 ----- 0.281 RESID 10 (E): 1.389 0.016 ----- 0.235 -0.986 -0.168 RESID 11 (P): ----- -0.006 1.305 0.188 -0.305 ----- RESID 12 (S): 0.349 -0.269 -0.488 1.354 -1.497 0.555 RESID 13 (Q): -1.331 0.055 0.835 -0.680 0.621 -0.408 RESID 14 (A): 0.172 0.078 -0.200 -0.543 0.976 0.054 RESID 15 (D): 0.636 0.017 -0.255 -1.196 -0.536 0.299 RESID 16 (L): 2.602 0.116 -0.156 -0.349 0.014 0.016 RESID 17 (D): 0.697 0.021 0.790 0.620 0.617 0.219 RESID 18 (A): -0.844 -0.021 1.269 0.011 -0.278 0.455 RESID 19 (L): 2.114 -0.073 -0.236 0.984 0.195 0.364 RESID 20 (L): 0.484 -0.134 0.644 -0.010 -1.437 -0.117 RESID 21 (S): 0.675 0.003 -1.390 0.850 -0.150 0.087 RESID 22 (A): -0.449 -0.110 1.652 0.779 -0.215 0.578 RESID 23 (V): 0.590 0.045 1.809 1.169 0.303 0.708 RESID 24 (R): 1.525 -0.134 -0.325 1.188 -0.167 0.044 RESID 25 (D): -1.494 ----- 0.184 1.610 0.012 0.237 RESID 26 (N): -2.181 0.053 -0.557 0.690 -0.394 -0.130 RESID 27 (R): 1.364 -0.117 -0.325 1.672 0.211 0.205 RESID 28 (L): -1.908 -0.010 0.024 0.452 1.974 -0.549 RESID 29 (S): -1.150 -0.214 -1.057 -0.359 0.100 0.301 RESID 30 (I): -1.761 -0.178 -0.279 0.592 0.008 0.100 RESID 31 (E): -0.803 -0.142 0.873 1.268 0.488 -0.265 RESID 32 (Q): -1.111 -0.107 0.856 -0.130 0.920 -0.305 RESID 33 (A): 0.825 -0.211 -0.923 0.474 0.888 0.120 RESID 34 (V): -3.337 -0.388 0.982 0.481 0.622 0.907 RESID 35 (T): -0.960 -0.069 -0.745 -0.220 0.071 -0.238 RESID 36 (L): 1.182 0.006 -0.428 0.218 0.269 -0.455 RESID 37 (L): -0.216 0.074 0.141 -2.022 -0.177 0.220 RESID 38 (T): 3.624 -0.192 ----- 0.945 -1.321 -0.354 RESID 39 (P): ----- 0.026 1.022 0.560 -0.166 ----- RESID 40 (R): -2.641 -0.206 0.158 1.006 -1.304 0.114 RESID 41 (R): -2.015 -0.022 -0.908 -0.284 0.372 -0.278 RESID 42 (G): 2.313 ----- ----- 0.797 ----- 0.290 RESID 44 (G): ----- ----- -0.154 ----- ----- ----- RESID 45 (S): -2.284 0.264 -1.018 -1.378 0.910 -0.084 RESID 46 (G): -2.897 ----- 0.008 0.634 ----- -0.250 RESID 47 (G): -0.973 ----- 0.163 ----- ----- 0.774 RESID 48 (G): 2.343 ----- -0.100 ----- ----- 0.429 RESID 49 (S): 0.472 0.117 -0.025 0.266 0.127 0.126 RESID 50 (M): 3.227 0.347 0.273 0.111 3.351 -0.372 RESID 51 (D): 2.858 -0.006 -0.961 -0.260 -1.940 0.604 RESID 52 (A): -4.268 -0.116 -0.749 0.463 -0.089 -0.157 RESID 53 (K): -0.950 -0.428 0.443 0.841 -0.096 0.089 RESID 54 (E): 3.264 -0.051 -0.492 0.721 0.283 -0.086 RESID 55 (I): -1.240 -0.303 -0.229 -0.031 0.837 -0.239 RESID 56 (L): -3.560 -0.131 -0.790 -0.006 2.456 -0.024 RESID 57 (T): 0.954 -0.090 -1.064 0.229 0.270 -0.275 RESID 58 (R): -0.433 0.189 1.236 -0.274 0.393 0.072 RESID 59 (F): -1.834 0.238 0.921 -0.146 -0.118 0.060 RESID 60 (K): 5.439 -0.333 -0.396 0.912 0.243 0.473 RESID 61 (D): -0.953 0.086 0.424 0.276 -0.490 0.254 RESID 62 (G): 1.218 ----- -0.766 0.068 ----- 0.239 RESID 63 (G): 1.703 ----- -1.009 0.809 ----- 0.685 RESID 64 (L): -2.327 -0.024 0.185 0.222 2.027 -0.369 RESID 65 (D): -3.561 -0.036 -1.923 -1.728 -1.272 -0.389 RESID 66 (R): -3.072 -0.175 -0.580 0.494 0.563 -0.092 RESID 67 (A): -0.121 -0.048 1.501 0.260 -0.197 -0.159 RESID 68 (A): 1.356 0.011 0.592 0.477 1.026 0.546 RESID 69 (A): -1.478 -0.046 -0.972 0.417 0.108 -0.023 RESID 70 (Q): -2.016 -0.226 -0.623 1.165 -0.458 0.348 RESID 71 (A): -3.098 0.024 0.651 0.011 -0.501 -0.274 RESID 72 (L): -0.660 -0.015 1.167 0.177 1.272 -0.148 RESID 73 (L): 0.684 0.058 -1.283 -0.372 0.758 0.448 RESID 74 (A): 1.373 -0.087 -0.039 0.668 0.176 -0.107 RESID 75 (G): -0.396 ----- -0.367 0.454 ----- 0.198 RESID 76 (R): 1.143 -0.297 1.232 1.415 -1.235 -0.206 RESID 77 (T): 4.102 -0.142 ----- 1.426 0.372 -0.038 RESID 78 (P): ----- -0.104 -0.329 0.771 0.067 ----- RESID 79 (A): -0.530 0.121 -0.800 -0.351 0.738 0.195 RESID 80 (A): -1.244 0.302 -0.305 -0.314 1.587 -0.451 RESID 81 (A): 5.294 0.500 ----- -1.666 1.586 0.583 RESID 82 (P): ----- 0.050 0.282 0.330 1.787 ----- RESID 83 (R): 5.317 0.591 ----- -2.455 2.763 0.246 DATA CS_STAT_INFO N RMS: 2.170 ppm Count: 75 Average Difference: -0.005 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 85 Average Difference: -0.027 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 75 Average Difference: -0.013 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 78 Average Difference: -0.228 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 70 Average Difference: -0.232 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 75 Average Difference: -0.083 +/- 0.346 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.529 -0.057 RESID 2 (P): C 177.459 177.459 177.342 0.117 RESID 2 (P): CA 63.574 63.574 62.664 0.910 RESID 2 (P): CB 32.146 32.146 32.453 -0.307 RESID 3 (G): N 109.882 109.882 109.288 0.594 RESID 3 (G): C 174.103 174.103 174.309 -0.206 RESID 3 (G): CA 45.272 45.272 44.581 0.691 RESID 3 (G): H 8.645 8.645 8.177 0.468 RESID 4 (S): N 115.534 115.534 115.938 -0.404 RESID 4 (S): HA 4.438 4.438 4.491 -0.053 RESID 4 (S): C 174.137 174.137 173.613 0.524 RESID 4 (S): CA 58.319 58.319 58.300 0.019 RESID 4 (S): CB 63.864 63.864 63.540 0.324 RESID 4 (S): H 8.127 8.127 8.357 -0.230 RESID 5 (Y): N 122.533 122.533 120.926 1.607 RESID 5 (Y): HA 4.670 4.670 4.788 -0.118 RESID 5 (Y): C 176.109 176.109 175.548 0.561 RESID 5 (Y): CA 58.115 58.115 56.780 1.335 RESID 5 (Y): CB 38.855 38.855 39.234 -0.379 RESID 5 (Y): H 8.349 8.349 8.121 0.228 RESID 6 (T): N 116.290 116.290 112.237 4.053 RESID 6 (T): HA 4.305 4.305 4.341 -0.036 RESID 6 (T): C 174.899 174.899 176.683 -1.784 RESID 6 (T): CA 61.743 61.743 62.066 -0.323 RESID 6 (T): CB 69.859 69.859 69.174 0.685 RESID 6 (T): H 8.177 8.177 8.656 -0.479 RESID 7 (G): N 110.576 110.576 110.919 -0.343 RESID 7 (G): C 173.596 173.596 174.849 -1.253 RESID 7 (G): CA 45.347 45.347 45.896 -0.549 RESID 7 (G): H 7.646 7.646 8.500 -0.854 RESID 8 (A): N 123.499 123.499 123.258 0.241 RESID 8 (A): HA 4.355 4.355 4.479 -0.124 RESID 8 (A): C 178.119 178.119 178.010 0.109 RESID 8 (A): CA 52.547 52.547 52.145 0.402 RESID 8 (A): CB 19.387 19.387 18.893 0.494 RESID 8 (A): H 8.171 8.171 8.007 0.164 RESID 9 (G): N 108.467 108.467 108.627 -0.160 RESID 9 (G): C 173.664 173.664 174.024 -0.360 RESID 9 (G): CA 45.129 45.129 44.387 0.742 RESID 9 (G): H 8.398 8.398 7.628 0.770 RESID 10 (E): N 121.535 121.535 121.957 -0.422 RESID 10 (E): HA 4.598 4.598 4.469 0.129 RESID 10 (E): CA 54.252 54.252 55.257 -1.005 RESID 10 (E): CB 29.959 29.959 29.587 0.372 RESID 10 (E): H 8.230 8.230 8.330 -0.100 RESID 11 (P): HA 4.454 4.454 4.448 0.006 RESID 11 (P): C 176.799 176.799 176.073 0.726 RESID 11 (P): CA 63.302 63.302 62.710 0.592 RESID 11 (P): CB 32.024 32.024 32.552 -0.528 RESID 12 (S): N 117.122 117.122 115.539 1.583 RESID 12 (S): HA 4.469 4.469 4.690 -0.221 RESID 12 (S): C 174.904 174.904 176.300 -1.396 RESID 12 (S): CA 57.876 57.876 56.054 1.822 RESID 12 (S): CB 64.624 64.624 64.947 -0.323 RESID 12 (S): H 8.721 8.721 8.936 -0.215 RESID 13 (Q): N 121.678 121.678 124.327 -2.649 RESID 13 (Q): HA 4.120 4.120 4.070 0.050 RESID 13 (Q): C 178.113 178.113 177.091 1.022 RESID 13 (Q): CA 57.857 57.857 58.513 -0.656 RESID 13 (Q): CB 28.742 28.742 28.213 0.529 RESID 13 (Q): H 8.660 8.660 9.003 -0.343 RESID 14 (A): N 122.557 122.557 121.841 0.716 RESID 14 (A): HA 4.208 4.208 4.113 0.095 RESID 14 (A): C 179.168 179.168 179.071 0.097 RESID 14 (A): CA 54.063 54.063 54.750 -0.687 RESID 14 (A): CB 18.974 18.974 18.427 0.547 RESID 14 (A): H 8.251 8.251 7.848 0.403 RESID 15 (D): N 120.191 120.191 119.986 0.205 RESID 15 (D): HA 4.495 4.495 4.477 0.018 RESID 15 (D): C 178.121 178.121 178.502 -0.381 RESID 15 (D): CA 55.503 55.503 56.985 -1.482 RESID 15 (D): CB 40.585 40.585 40.644 -0.059 RESID 15 (D): H 8.049 8.049 7.696 0.353 RESID 16 (L): N 122.661 122.661 120.844 1.817 RESID 16 (L): HA 4.003 4.003 3.936 0.067 RESID 16 (L): C 178.320 178.320 178.535 -0.215 RESID 16 (L): CA 57.735 57.735 57.881 -0.146 RESID 16 (L): CB 41.917 41.917 41.914 0.003 RESID 16 (L): H 8.258 8.258 7.727 0.531 RESID 17 (D): N 119.364 119.364 118.894 0.470 RESID 17 (D): HA 4.243 4.243 4.204 0.039 RESID 17 (D): C 178.534 178.534 177.769 0.765 RESID 17 (D): CA 58.094 58.094 57.525 0.569 RESID 17 (D): CB 41.455 41.455 40.829 0.626 RESID 17 (D): H 8.299 8.299 8.330 -0.031 RESID 18 (A): N 121.057 121.057 121.662 -0.605 RESID 18 (A): HA 4.125 4.125 4.136 -0.011 RESID 18 (A): C 180.942 180.942 179.770 1.172 RESID 18 (A): CA 54.947 54.947 55.084 -0.137 RESID 18 (A): CB 18.217 18.217 18.349 -0.132 RESID 18 (A): H 7.851 7.851 7.587 0.264 RESID 19 (L): N 122.159 122.159 119.641 2.518 RESID 19 (L): HA 3.975 3.975 4.097 -0.122 RESID 19 (L): C 178.447 178.447 178.688 -0.241 RESID 19 (L): CA 58.814 58.814 57.184 1.630 RESID 19 (L): CB 42.373 42.373 42.155 0.218 RESID 19 (L): H 7.941 7.941 7.346 0.595 RESID 20 (L): N 119.065 119.065 119.181 -0.116 RESID 20 (L): HA 3.710 3.710 3.950 -0.240 RESID 20 (L): C 179.763 179.763 179.092 0.671 RESID 20 (L): CA 58.397 58.397 58.371 0.026 RESID 20 (L): CB 39.866 39.866 41.594 -1.728 RESID 20 (L): H 8.454 8.454 8.632 -0.178 RESID 21 (S): N 115.603 115.603 113.969 1.634 RESID 21 (S): HA 4.199 4.199 4.146 0.053 RESID 21 (S): C 175.002 175.002 175.935 -0.933 RESID 21 (S): CA 62.502 62.502 61.091 1.411 RESID 21 (S): CB 62.806 62.806 63.080 -0.274 RESID 21 (S): H 8.248 8.248 8.172 0.076 RESID 22 (A): N 123.437 123.437 124.203 -0.766 RESID 22 (A): HA 4.066 4.066 4.132 -0.066 RESID 22 (A): C 180.273 180.273 178.529 1.744 RESID 22 (A): CA 55.487 55.487 54.851 0.636 RESID 22 (A): CB 18.231 18.231 18.458 -0.227 RESID 22 (A): H 7.982 7.982 7.479 0.503 RESID 23 (V): N 119.580 119.580 118.826 0.754 RESID 23 (V): HA 4.233 4.233 4.163 0.070 RESID 23 (V): C 180.144 180.144 178.292 1.852 RESID 23 (V): CA 65.474 65.474 64.510 0.964 RESID 23 (V): CB 32.211 32.211 31.959 0.252 RESID 23 (V): H 8.382 8.382 7.666 0.716 RESID 24 (R): N 122.585 122.585 119.561 3.024 RESID 24 (R): HA 3.921 3.921 4.041 -0.120 RESID 24 (R): C 177.169 177.169 177.358 -0.189 RESID 24 (R): CA 59.514 59.514 57.840 1.674 RESID 24 (R): CB 29.895 29.895 29.916 -0.021 RESID 24 (R): H 8.589 8.589 8.417 0.172 RESID 25 (D): N 115.538 115.538 117.325 -1.787 RESID 25 (D): C 175.579 175.579 175.494 0.085 RESID 25 (D): CA 54.353 54.353 53.116 1.237 RESID 25 (D): CB 40.715 40.715 41.152 -0.437 RESID 25 (D): H 8.083 8.083 7.743 0.340 RESID 26 (N): N 113.668 113.668 115.192 -1.524 RESID 26 (N): HA 4.492 4.492 4.372 0.120 RESID 26 (N): C 174.953 174.953 175.822 -0.869 RESID 26 (N): CA 55.223 55.223 54.416 0.807 RESID 26 (N): CB 37.451 37.451 37.790 -0.339 RESID 26 (N): H 7.860 7.860 7.802 0.058 RESID 27 (R): N 117.078 117.078 116.398 0.680 RESID 27 (R): HA 4.303 4.303 4.327 -0.024 RESID 27 (R): C 176.011 176.011 175.953 0.058 RESID 27 (R): CA 57.582 57.582 56.474 1.108 RESID 27 (R): CB 31.374 31.374 30.712 0.662 RESID 27 (R): H 8.700 8.700 8.323 0.377 RESID 28 (L): N 119.538 119.538 120.382 -0.844 RESID 28 (L): HA 4.626 4.626 4.609 0.017 RESID 28 (L): C 175.563 175.563 175.768 -0.205 RESID 28 (L): CA 53.403 53.403 53.027 0.376 RESID 28 (L): CB 46.720 46.720 44.818 1.903 RESID 28 (L): H 7.101 7.101 7.676 -0.575 RESID 29 (S): N 119.714 119.714 118.105 1.609 RESID 29 (S): HA 4.512 4.512 4.563 -0.051 RESID 29 (S): C 174.769 174.769 175.738 -0.969 RESID 29 (S): CA 56.883 56.883 56.456 0.427 RESID 29 (S): CB 65.067 65.067 64.545 0.522 RESID 29 (S): H 8.885 8.885 8.564 0.321 RESID 30 (I): N 121.990 121.990 124.430 -2.440 RESID 30 (I): HA 3.564 3.564 3.809 -0.245 RESID 30 (I): C 177.419 177.419 177.875 -0.456 RESID 30 (I): CA 65.706 65.706 63.902 1.804 RESID 30 (I): CB 37.132 37.132 37.416 -0.284 RESID 30 (I): H 8.953 8.953 8.793 0.160 RESID 31 (E): N 117.222 117.222 118.456 -1.234 RESID 31 (E): HA 3.863 3.863 4.130 -0.267 RESID 31 (E): C 179.559 179.559 178.960 0.599 RESID 31 (E): CA 60.514 60.514 59.306 1.208 RESID 31 (E): CB 29.046 29.046 29.286 -0.240 RESID 31 (E): H 8.669 8.669 7.725 0.944 RESID 32 (Q): N 118.595 118.595 118.225 0.370 RESID 32 (Q): HA 4.045 4.045 4.179 -0.134 RESID 32 (Q): C 179.113 179.113 178.208 0.905 RESID 32 (Q): CA 58.501 58.501 58.131 0.370 RESID 32 (Q): CB 29.286 29.286 28.069 1.218 RESID 32 (Q): H 7.949 7.949 8.450 -0.501 RESID 33 (A): N 123.062 123.062 122.680 0.382 RESID 33 (A): HA 3.913 3.913 4.169 -0.256 RESID 33 (A): C 178.918 178.918 179.570 -0.652 RESID 33 (A): CA 55.538 55.538 55.046 0.492 RESID 33 (A): CB 19.146 19.146 18.433 0.713 RESID 33 (A): H 8.520 8.520 8.277 0.243 RESID 34 (V): N 115.551 115.551 118.698 -3.147 RESID 34 (V): HA 3.383 3.383 3.590 -0.207 RESID 34 (V): C 179.013 179.013 178.273 0.740 RESID 34 (V): CA 67.031 67.031 66.895 0.136 RESID 34 (V): CB 31.575 31.575 31.849 -0.274 RESID 34 (V): H 8.469 8.469 7.743 0.726 RESID 35 (T): N 114.806 114.806 115.621 -0.815 RESID 35 (T): HA 4.012 4.012 4.102 -0.090 RESID 35 (T): C 176.151 176.151 176.176 -0.025 RESID 35 (T): CA 65.944 65.944 66.447 -0.503 RESID 35 (T): CB 68.902 68.902 68.596 0.306 RESID 35 (T): H 7.598 7.598 7.847 -0.249 RESID 36 (L): N 120.922 120.922 119.500 1.422 RESID 36 (L): HA 4.183 4.183 4.297 -0.114 RESID 36 (L): C 177.940 177.940 178.072 -0.132 RESID 36 (L): CA 56.610 56.610 56.796 -0.186 RESID 36 (L): CB 42.277 42.277 42.021 0.256 RESID 36 (L): H 7.516 7.516 7.499 0.017 RESID 37 (L): N 118.066 118.066 118.933 -0.867 RESID 37 (L): HA 4.337 4.337 4.265 0.072 RESID 37 (L): C 177.013 177.013 177.491 -0.478 RESID 37 (L): CA 54.877 54.877 56.347 -1.470 RESID 37 (L): CB 43.021 43.021 43.199 -0.178 RESID 37 (L): H 7.444 7.444 7.801 -0.357 RESID 38 (T): N 116.689 116.689 118.964 -2.275 RESID 38 (T): HA 4.469 4.469 4.380 0.089 RESID 38 (T): CA 61.736 61.736 62.382 -0.646 RESID 38 (T): CB 69.544 69.544 68.583 0.961 RESID 38 (T): H 7.925 7.925 7.831 0.094 RESID 39 (P): HA 4.473 4.473 4.429 0.044 RESID 39 (P): C 177.055 177.055 177.034 0.021 RESID 39 (P): CA 63.505 63.505 63.406 0.099 RESID 39 (P): CB 32.140 32.140 32.480 -0.340 RESID 40 (R): N 120.701 120.701 121.079 -0.378 RESID 40 (R): HA 4.307 4.307 4.287 0.020 RESID 40 (R): C 176.527 176.527 176.193 0.334 RESID 40 (R): CA 56.307 56.307 57.063 -0.756 RESID 40 (R): CB 30.797 30.797 30.248 0.549 RESID 40 (R): H 8.384 8.384 8.436 -0.052 RESID 41 (R): N 121.467 121.467 118.619 2.848 RESID 41 (R): HA 4.381 4.381 4.561 -0.180 RESID 41 (R): C 176.791 176.791 176.436 0.355 RESID 41 (R): CA 56.227 56.227 55.205 1.022 RESID 41 (R): CB 30.869 30.869 31.855 -0.986 RESID 41 (R): H 8.367 8.367 7.800 0.567 RESID 42 (G): N 110.418 110.418 109.399 1.019 RESID 42 (G): CA 45.347 45.347 44.695 0.652 RESID 42 (G): H 8.538 8.538 8.234 0.304 RESID 44 (G): C 174.487 174.487 175.556 -1.069 RESID 45 (S): N 115.788 115.788 114.887 0.901 RESID 45 (S): HA 4.515 4.515 4.354 0.161 RESID 45 (S): C 175.337 175.337 175.518 -0.181 RESID 45 (S): CA 58.590 58.590 58.612 -0.022 RESID 45 (S): CB 63.920 63.920 63.438 0.482 RESID 45 (S): H 8.422 8.422 8.574 -0.152 RESID 46 (G): N 111.003 111.003 108.926 2.077 RESID 46 (G): C 174.837 174.837 174.966 -0.129 RESID 46 (G): CA 45.497 45.497 44.484 1.013 RESID 46 (G): H 8.600 8.600 7.842 0.758 RESID 47 (G): N 108.933 108.933 109.072 -0.139 RESID 47 (G): C 174.864 174.864 173.793 1.071 RESID 47 (G): H 8.398 8.398 7.385 1.013 RESID 48 (G): N 108.905 108.905 105.986 2.919 RESID 48 (G): C 174.496 174.496 174.007 0.489 RESID 48 (G): H 8.418 8.418 7.855 0.563 RESID 49 (S): N 115.575 115.575 114.324 1.251 RESID 49 (S): HA 4.439 4.439 4.509 -0.070 RESID 49 (S): C 174.539 174.539 174.591 -0.052 RESID 49 (S): CA 58.826 58.826 58.544 0.282 RESID 49 (S): CB 64.100 64.100 63.390 0.710 RESID 49 (S): H 8.292 8.292 8.296 -0.004 RESID 50 (M): N 121.907 121.907 121.948 -0.041 RESID 50 (M): HA 4.445 4.445 4.578 -0.133 RESID 50 (M): C 175.456 175.456 174.838 0.618 RESID 50 (M): CA 55.951 55.951 55.153 0.798 RESID 50 (M): CB 33.967 33.967 35.608 -1.641 RESID 50 (M): H 8.310 8.310 7.527 0.783 RESID 51 (D): N 122.904 122.904 125.006 -2.102 RESID 51 (D): HA 4.641 4.641 4.683 -0.042 RESID 51 (D): C 176.239 176.239 177.157 -0.918 RESID 51 (D): CA 53.511 53.511 54.344 -0.833 RESID 51 (D): CB 41.513 41.513 42.467 -0.954 RESID 51 (D): H 8.506 8.506 8.555 -0.049 RESID 52 (A): N 123.354 123.354 125.754 -2.400 RESID 52 (A): HA 3.846 3.846 3.944 -0.098 RESID 52 (A): C 178.517 178.517 178.753 -0.236 RESID 52 (A): CA 55.598 55.598 54.881 0.717 RESID 52 (A): CB 18.617 18.617 18.805 -0.188 RESID 52 (A): H 8.506 8.506 8.637 -0.131 RESID 53 (K): N 117.034 117.034 118.915 -1.881 RESID 53 (K): HA 3.598 3.598 3.971 -0.373 RESID 53 (K): C 179.171 179.171 178.618 0.553 RESID 53 (K): CA 60.402 60.402 59.399 1.003 RESID 53 (K): CB 32.058 32.058 31.627 0.431 RESID 53 (K): H 8.407 8.407 8.372 0.035 RESID 54 (E): N 123.212 123.212 119.125 4.087 RESID 54 (E): HA 4.073 4.073 4.139 -0.066 RESID 54 (E): C 178.526 178.526 178.870 -0.344 RESID 54 (E): CA 59.744 59.744 59.106 0.638 RESID 54 (E): CB 29.338 29.338 29.049 0.289 RESID 54 (E): H 8.005 8.005 8.420 -0.415 RESID 55 (I): N 119.567 119.567 120.328 -0.761 RESID 55 (I): HA 3.429 3.429 3.699 -0.270 RESID 55 (I): C 177.999 177.999 177.943 0.056 RESID 55 (I): CA 65.612 65.612 65.859 -0.247 RESID 55 (I): CB 38.711 38.711 37.931 0.779 RESID 55 (I): H 8.088 8.088 8.092 -0.004 RESID 56 (L): N 116.646 116.646 120.486 -3.840 RESID 56 (L): HA 4.004 4.004 4.199 -0.195 RESID 56 (L): C 178.636 178.636 179.509 -0.873 RESID 56 (L): CA 58.064 58.064 58.219 -0.155 RESID 56 (L): CB 42.944 42.944 40.382 2.562 RESID 56 (L): H 8.477 8.477 8.621 -0.144 RESID 57 (T): N 117.148 117.148 116.048 1.100 RESID 57 (T): HA 3.833 3.833 3.982 -0.149 RESID 57 (T): C 175.836 175.836 176.940 -1.104 RESID 57 (T): CA 67.615 67.615 67.224 0.391 RESID 57 (T): CB 68.860 68.860 68.493 0.367 RESID 57 (T): H 8.260 8.260 8.470 -0.210 RESID 58 (R): N 120.818 120.818 121.639 -0.821 RESID 58 (R): HA 4.248 4.248 4.055 0.193 RESID 58 (R): C 179.476 179.476 178.315 1.161 RESID 58 (R): CA 59.275 59.275 59.602 -0.327 RESID 58 (R): CB 30.548 30.548 30.151 0.397 RESID 58 (R): H 8.202 8.202 8.075 0.127 RESID 59 (F): N 119.668 119.668 121.660 -1.992 RESID 59 (F): HA 4.748 4.748 4.527 0.221 RESID 59 (F): C 178.260 178.260 177.646 0.614 RESID 59 (F): CA 60.277 60.277 60.193 0.084 RESID 59 (F): CB 39.220 39.220 39.167 0.053 RESID 59 (F): H 8.615 8.615 8.674 -0.059 RESID 60 (K): N 123.687 123.687 118.989 4.698 RESID 60 (K): HA 3.487 3.487 3.675 -0.188 RESID 60 (K): C 177.801 177.801 178.136 -0.335 RESID 60 (K): CA 59.825 59.825 59.003 0.822 RESID 60 (K): CB 32.416 32.416 32.212 0.204 RESID 60 (K): H 8.800 8.800 8.444 0.356 RESID 61 (D): N 116.083 116.083 116.601 -0.518 RESID 61 (D): HA 4.593 4.593 4.510 0.083 RESID 61 (D): C 177.052 177.052 176.663 0.389 RESID 61 (D): CA 54.919 54.919 54.347 0.572 RESID 61 (D): CB 41.006 41.006 41.198 -0.192 RESID 61 (D): H 8.107 8.107 7.823 0.284 RESID 62 (G): N 107.294 107.294 105.966 1.328 RESID 62 (G): C 175.018 175.018 175.683 -0.665 RESID 62 (G): CA 45.385 45.385 45.076 0.309 RESID 62 (G): H 7.625 7.625 7.444 0.181 RESID 63 (G): N 109.718 109.718 107.409 2.309 RESID 63 (G): C 173.393 173.393 173.658 -0.265 RESID 63 (G): CA 45.737 45.737 45.009 0.728 RESID 63 (G): H 8.687 8.687 8.163 0.524 RESID 64 (L): N 119.332 119.332 120.857 -1.525 RESID 64 (L): HA 4.718 4.718 4.744 -0.026 RESID 64 (L): C 175.357 175.357 175.287 0.070 RESID 64 (L): CA 53.937 53.937 53.686 0.251 RESID 64 (L): CB 47.077 47.077 45.731 1.346 RESID 64 (L): H 7.034 7.034 7.475 -0.441 RESID 65 (D): N 121.569 121.569 125.123 -3.554 RESID 65 (D): HA 4.793 4.793 5.009 -0.216 RESID 65 (D): C 175.652 175.652 177.506 -1.854 RESID 65 (D): CA 52.877 52.877 54.025 -1.148 RESID 65 (D): CB 41.818 41.818 42.517 -0.698 RESID 65 (D): H 8.287 8.287 8.619 -0.332 RESID 66 (R): N 120.199 120.199 123.311 -3.112 RESID 66 (R): HA 3.755 3.755 3.656 0.099 RESID 66 (R): C 177.271 177.271 177.776 -0.505 RESID 66 (R): CA 60.564 60.564 59.972 0.592 RESID 66 (R): CB 30.849 30.849 30.226 0.623 RESID 66 (R): H 8.860 8.860 8.976 -0.116 RESID 67 (A): N 120.212 120.212 120.076 0.136 RESID 67 (A): HA 4.084 4.084 4.153 -0.069 RESID 67 (A): C 181.015 181.015 179.627 1.388 RESID 67 (A): CA 55.176 55.176 54.917 0.259 RESID 67 (A): CB 17.841 17.841 18.109 -0.268 RESID 67 (A): H 8.339 8.339 8.464 -0.125 RESID 68 (A): N 122.433 122.433 120.980 1.453 RESID 68 (A): HA 4.155 4.155 4.123 0.032 RESID 68 (A): C 180.071 180.071 179.476 0.595 RESID 68 (A): CA 54.950 54.950 54.403 0.547 RESID 68 (A): CB 19.247 19.247 18.288 0.959 RESID 68 (A): H 8.184 8.184 7.557 0.627 RESID 69 (A): N 119.845 119.845 121.429 -1.584 RESID 69 (A): HA 3.832 3.832 3.839 -0.007 RESID 69 (A): C 178.826 178.826 179.670 -0.844 RESID 69 (A): CA 55.530 55.530 55.066 0.464 RESID 69 (A): CB 17.977 17.977 17.827 0.150 RESID 69 (A): H 8.511 8.511 8.346 0.165 RESID 70 (Q): N 116.137 116.137 118.257 -2.120 RESID 70 (Q): HA 3.600 3.600 3.842 -0.242 RESID 70 (Q): C 177.832 177.832 178.514 -0.682 RESID 70 (Q): CA 60.050 60.050 58.857 1.193 RESID 70 (Q): CB 28.175 28.175 28.566 -0.391 RESID 70 (Q): H 8.528 8.528 8.322 0.206 RESID 71 (A): N 120.118 120.118 122.350 -2.232 RESID 71 (A): HA 4.063 4.063 4.071 -0.008 RESID 71 (A): C 180.495 180.495 179.354 1.141 RESID 71 (A): CA 55.178 55.178 55.007 0.171 RESID 71 (A): CB 17.896 17.896 18.355 -0.459 RESID 71 (A): H 7.625 7.625 7.619 0.006 RESID 72 (L): N 117.959 117.959 117.556 0.403 RESID 72 (L): HA 4.173 4.173 4.086 0.087 RESID 72 (L): C 180.674 180.674 179.271 1.403 RESID 72 (L): CA 57.554 57.554 56.863 0.691 RESID 72 (L): CB 42.767 42.767 42.118 0.649 RESID 72 (L): H 8.068 8.068 7.633 0.435 RESID 73 (L): N 119.237 119.237 118.996 0.241 RESID 73 (L): HA 4.114 4.114 3.994 0.120 RESID 73 (L): C 177.691 177.691 178.319 -0.628 RESID 73 (L): CA 56.724 56.724 57.524 -0.800 RESID 73 (L): CB 42.589 42.589 41.909 0.680 RESID 73 (L): H 8.251 8.251 8.258 -0.007 RESID 74 (A): N 120.421 120.421 118.419 2.002 RESID 74 (A): HA 4.288 4.288 4.182 0.106 RESID 74 (A): C 178.222 178.222 177.752 0.470 RESID 74 (A): CA 52.861 52.861 53.085 -0.224 RESID 74 (A): CB 19.198 19.198 19.421 -0.223 RESID 74 (A): H 7.765 7.765 7.888 -0.123 RESID 75 (G): N 106.485 106.485 104.934 1.551 RESID 75 (G): C 174.299 174.299 175.373 -1.074 RESID 75 (G): CA 45.787 45.787 46.016 -0.229 RESID 75 (G): H 7.895 7.895 7.714 0.181 RESID 76 (R): N 119.703 119.703 118.287 1.416 RESID 76 (R): HA 4.502 4.502 4.503 -0.001 RESID 76 (R): C 175.750 175.750 176.708 -0.958 RESID 76 (R): CA 55.407 55.407 54.810 0.597 RESID 76 (R): CB 31.303 31.303 30.523 0.780 RESID 76 (R): H 8.110 8.110 8.283 -0.173 RESID 77 (T): N 116.771 116.771 112.684 4.087 RESID 77 (T): HA 4.582 4.582 4.084 0.498 RESID 77 (T): CA 59.920 59.920 62.371 -2.451 RESID 77 (T): CB 69.810 69.810 67.914 1.896 RESID 77 (T): H 8.181 8.181 7.759 0.422 RESID 78 (P): HA 4.368 4.368 4.529 -0.161 RESID 78 (P): C 176.366 176.366 175.539 0.827 RESID 78 (P): CA 63.154 63.154 62.765 0.389 RESID 78 (P): CB 32.108 32.108 32.409 -0.301 RESID 79 (A): N 124.715 124.715 122.710 2.005 RESID 79 (A): HA 4.246 4.246 5.094 -0.848 RESID 79 (A): C 177.314 177.314 175.948 1.366 RESID 79 (A): CA 52.398 52.398 51.701 0.697 RESID 79 (A): CB 19.306 19.306 21.134 -1.828 RESID 79 (A): H 8.417 8.417 8.726 -0.309 RESID 80 (A): N 123.467 123.467 122.543 0.924 RESID 80 (A): HA 4.290 4.290 4.796 -0.506 RESID 80 (A): C 177.000 177.000 175.518 1.482 RESID 80 (A): CA 52.010 52.010 52.471 -0.461 RESID 80 (A): CB 19.447 19.447 20.140 -0.693 RESID 80 (A): H 8.232 8.232 8.497 -0.265 RESID 81 (A): N 125.029 125.029 123.772 1.257 RESID 81 (A): HA 4.562 4.562 4.698 -0.136 RESID 81 (A): CA 50.431 50.431 51.522 -1.091 RESID 81 (A): CB 19.480 19.480 19.576 -0.096 RESID 81 (A): H 8.250 8.250 8.325 -0.075 RESID 82 (P): HA 4.412 4.412 4.528 -0.116 RESID 82 (P): C 176.531 176.531 176.751 -0.220 RESID 82 (P): CA 62.998 62.998 63.002 -0.004 RESID 82 (P): CB 32.083 32.083 32.009 0.074 RESID 83 (R): N 122.956 122.956 121.729 1.227 RESID 83 (R): HA 4.611 4.611 4.470 0.141 RESID 83 (R): CA 53.778 53.778 54.799 -1.021 RESID 83 (R): CB 30.242 30.242 29.889 0.353 RESID 83 (R): H 8.384 8.384 7.657 0.727 N HA C CA CB H RESID 3 (G): 0.594 ----- -0.206 0.691 ----- 0.468 RESID 4 (S): -0.404 -0.053 0.524 0.019 0.324 -0.230 RESID 5 (Y): 1.607 -0.118 0.561 1.335 -0.379 0.228 RESID 6 (T): 4.053 -0.036 -1.784 -0.323 0.685 -0.479 RESID 7 (G): -0.343 ----- -1.253 -0.549 ----- -0.854 RESID 8 (A): 0.241 -0.124 0.109 0.402 0.494 0.164 RESID 9 (G): -0.160 ----- -0.360 0.742 ----- 0.770 RESID 10 (E): -0.422 0.129 ----- -1.005 0.372 -0.100 RESID 11 (P): ----- 0.006 0.726 0.592 -0.528 ----- RESID 12 (S): 1.583 -0.221 -1.396 1.822 -0.323 -0.215 RESID 13 (Q): -2.649 0.050 1.022 -0.656 0.529 -0.343 RESID 14 (A): 0.716 0.095 0.097 -0.687 0.547 0.403 RESID 15 (D): 0.205 0.018 -0.381 -1.482 -0.059 0.353 RESID 16 (L): 1.817 0.067 -0.215 -0.146 0.003 0.531 RESID 17 (D): 0.470 0.039 0.765 0.569 0.626 -0.031 RESID 18 (A): -0.605 -0.011 1.172 -0.137 -0.132 0.264 RESID 19 (L): 2.518 -0.122 -0.241 1.630 0.218 0.595 RESID 20 (L): -0.116 -0.240 0.671 0.026 -1.728 -0.178 RESID 21 (S): 1.634 0.053 -0.933 1.411 -0.274 0.076 RESID 22 (A): -0.766 -0.066 1.744 0.636 -0.227 0.503 RESID 23 (V): 0.754 0.070 1.852 0.964 0.252 0.716 RESID 24 (R): 3.024 -0.120 -0.189 1.674 -0.021 0.172 RESID 25 (D): -1.787 ----- 0.085 1.237 -0.437 0.340 RESID 26 (N): -1.524 0.120 -0.869 0.807 -0.339 0.058 RESID 27 (R): 0.680 -0.024 0.058 1.108 0.662 0.377 RESID 28 (L): -0.844 0.017 -0.205 0.376 1.903 -0.575 RESID 29 (S): 1.609 -0.051 -0.969 0.427 0.522 0.321 RESID 30 (I): -2.440 -0.245 -0.456 1.804 -0.284 0.160 RESID 31 (E): -1.234 -0.267 0.599 1.208 -0.240 0.944 RESID 32 (Q): 0.370 -0.134 0.905 0.370 1.218 -0.501 RESID 33 (A): 0.382 -0.256 -0.652 0.492 0.713 0.243 RESID 34 (V): -3.147 -0.207 0.740 0.136 -0.274 0.726 RESID 35 (T): -0.815 -0.090 -0.025 -0.503 0.306 -0.249 RESID 36 (L): 1.422 -0.114 -0.132 -0.186 0.256 0.017 RESID 37 (L): -0.867 0.072 -0.478 -1.470 -0.178 -0.357 RESID 38 (T): -2.275 0.089 ----- -0.646 0.961 0.094 RESID 39 (P): ----- 0.044 0.021 0.099 -0.340 ----- RESID 40 (R): -0.378 0.020 0.334 -0.756 0.549 -0.052 RESID 41 (R): 2.848 -0.180 0.355 1.022 -0.986 0.567 RESID 42 (G): 1.019 ----- ----- 0.652 ----- 0.304 RESID 44 (G): ----- ----- -1.069 ----- ----- ----- RESID 45 (S): 0.901 0.161 -0.181 -0.022 0.482 -0.152 RESID 46 (G): 2.077 ----- -0.129 1.013 ----- 0.758 RESID 47 (G): -0.139 ----- 1.071 ----- ----- 1.013 RESID 48 (G): 2.919 ----- 0.489 ----- ----- 0.563 RESID 49 (S): 1.251 -0.070 -0.052 0.282 0.710 -0.004 RESID 50 (M): -0.041 -0.133 0.618 0.798 -1.641 0.783 RESID 51 (D): -2.102 -0.042 -0.918 -0.833 -0.954 -0.049 RESID 52 (A): -2.400 -0.098 -0.236 0.717 -0.188 -0.131 RESID 53 (K): -1.881 -0.373 0.553 1.003 0.431 0.035 RESID 54 (E): 4.087 -0.066 -0.344 0.638 0.289 -0.415 RESID 55 (I): -0.761 -0.270 0.056 -0.247 0.779 -0.004 RESID 56 (L): -3.840 -0.195 -0.873 -0.155 2.562 -0.144 RESID 57 (T): 1.100 -0.149 -1.104 0.391 0.367 -0.210 RESID 58 (R): -0.821 0.193 1.161 -0.327 0.397 0.127 RESID 59 (F): -1.992 0.221 0.614 0.084 0.053 -0.059 RESID 60 (K): 4.698 -0.188 -0.335 0.822 0.204 0.356 RESID 61 (D): -0.518 0.083 0.389 0.572 -0.192 0.284 RESID 62 (G): 1.328 ----- -0.665 0.309 ----- 0.181 RESID 63 (G): 2.309 ----- -0.265 0.728 ----- 0.524 RESID 64 (L): -1.525 -0.026 0.070 0.251 1.346 -0.441 RESID 65 (D): -3.554 -0.216 -1.854 -1.148 -0.698 -0.332 RESID 66 (R): -3.112 0.099 -0.505 0.592 0.623 -0.116 RESID 67 (A): 0.136 -0.069 1.388 0.259 -0.268 -0.125 RESID 68 (A): 1.453 0.032 0.595 0.547 0.959 0.627 RESID 69 (A): -1.584 -0.007 -0.844 0.464 0.150 0.165 RESID 70 (Q): -2.120 -0.242 -0.682 1.193 -0.391 0.206 RESID 71 (A): -2.232 -0.008 1.141 0.171 -0.459 0.006 RESID 72 (L): 0.403 0.087 1.403 0.691 0.649 0.435 RESID 73 (L): 0.241 0.120 -0.628 -0.800 0.680 -0.007 RESID 74 (A): 2.002 0.106 0.470 -0.224 -0.223 -0.123 RESID 75 (G): 1.551 ----- -1.074 -0.229 ----- 0.181 RESID 76 (R): 1.416 -0.001 -0.958 0.597 0.780 -0.173 RESID 77 (T): 4.087 0.498 ----- -2.451 1.896 0.422 RESID 78 (P): ----- -0.161 0.827 0.389 -0.301 ----- RESID 79 (A): 2.005 -0.848 1.366 0.697 -1.828 -0.309 RESID 80 (A): 0.924 -0.506 1.482 -0.461 -0.693 -0.265 RESID 81 (A): 1.257 -0.136 ----- -1.091 -0.096 -0.075 RESID 82 (P): ----- -0.116 -0.220 -0.004 0.074 ----- RESID 83 (R): 1.227 0.141 ----- -1.021 0.353 0.727 DATA CS_STAT_INFO N RMS: 1.885 ppm Count: 75 Average Difference: -0.207 +/- 1.886 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 85 Average Difference: 0.036 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 75 Average Difference: -0.033 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 78 Average Difference: -0.241 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 70 Average Difference: -0.142 +/- 0.753 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 75 Average Difference: -0.127 +/- 0.387 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.423 0.049 RESID 2 (P): C 177.459 177.459 177.339 0.120 RESID 2 (P): CA 63.574 63.574 62.880 0.694 RESID 2 (P): CB 32.146 32.146 32.173 -0.027 RESID 3 (G): N 109.882 109.882 108.651 1.231 RESID 3 (G): C 174.103 174.103 173.989 0.114 RESID 3 (G): CA 45.272 45.272 44.459 0.813 RESID 3 (G): H 8.645 8.645 8.044 0.601 RESID 4 (S): N 115.534 115.534 114.917 0.617 RESID 4 (S): HA 4.438 4.438 4.843 -0.405 RESID 4 (S): C 174.137 174.137 172.884 1.253 RESID 4 (S): CA 58.319 58.319 57.529 0.790 RESID 4 (S): CB 63.864 63.864 64.484 -0.620 RESID 4 (S): H 8.127 8.127 8.399 -0.272 RESID 5 (Y): N 122.533 122.533 123.741 -1.208 RESID 5 (Y): HA 4.670 4.670 5.070 -0.400 RESID 5 (Y): C 176.109 176.109 174.032 2.077 RESID 5 (Y): CA 58.115 58.115 57.727 0.388 RESID 5 (Y): CB 38.855 38.855 40.284 -1.429 RESID 5 (Y): H 8.349 8.349 8.882 -0.533 RESID 6 (T): N 116.290 116.290 115.807 0.483 RESID 6 (T): HA 4.305 4.305 4.530 -0.225 RESID 6 (T): C 174.899 174.899 173.486 1.413 RESID 6 (T): CA 61.743 61.743 60.674 1.069 RESID 6 (T): CB 69.859 69.859 71.443 -1.584 RESID 6 (T): H 8.177 8.177 7.930 0.247 RESID 7 (G): N 110.576 110.576 109.855 0.721 RESID 7 (G): C 173.596 173.596 174.693 -1.097 RESID 7 (G): CA 45.347 45.347 44.866 0.481 RESID 7 (G): H 7.646 7.646 8.314 -0.668 RESID 8 (A): N 123.499 123.499 122.825 0.674 RESID 8 (A): HA 4.355 4.355 4.001 0.354 RESID 8 (A): C 178.119 178.119 178.172 -0.053 RESID 8 (A): CA 52.547 52.547 52.415 0.132 RESID 8 (A): CB 19.387 19.387 18.566 0.821 RESID 8 (A): H 8.171 8.171 7.549 0.622 RESID 9 (G): N 108.467 108.467 104.833 3.634 RESID 9 (G): C 173.664 173.664 172.966 0.698 RESID 9 (G): CA 45.129 45.129 45.371 -0.242 RESID 9 (G): H 8.398 8.398 8.478 -0.080 RESID 10 (E): N 121.535 121.535 118.757 2.778 RESID 10 (E): HA 4.598 4.598 4.677 -0.079 RESID 10 (E): CA 54.252 54.252 53.153 1.099 RESID 10 (E): CB 29.959 29.959 31.023 -1.064 RESID 10 (E): H 8.230 8.230 7.695 0.535 RESID 11 (P): HA 4.454 4.454 4.578 -0.124 RESID 11 (P): C 176.799 176.799 176.846 -0.047 RESID 11 (P): CA 63.302 63.302 62.597 0.705 RESID 11 (P): CB 32.024 32.024 32.538 -0.514 RESID 12 (S): N 117.122 117.122 117.092 0.030 RESID 12 (S): HA 4.469 4.469 4.426 0.043 RESID 12 (S): C 174.904 174.904 176.287 -1.383 RESID 12 (S): CA 57.876 57.876 57.375 0.501 RESID 12 (S): CB 64.624 64.624 65.159 -0.535 RESID 12 (S): H 8.721 8.721 8.760 -0.039 RESID 13 (Q): N 121.678 121.678 120.858 0.820 RESID 13 (Q): HA 4.120 4.120 4.046 0.074 RESID 13 (Q): C 178.113 178.113 177.055 1.058 RESID 13 (Q): CA 57.857 57.857 58.490 -0.633 RESID 13 (Q): CB 28.742 28.742 28.064 0.678 RESID 13 (Q): H 8.660 8.660 8.940 -0.280 RESID 14 (A): N 122.557 122.557 122.946 -0.389 RESID 14 (A): HA 4.208 4.208 4.147 0.061 RESID 14 (A): C 179.168 179.168 179.331 -0.163 RESID 14 (A): CA 54.063 54.063 54.559 -0.497 RESID 14 (A): CB 18.974 18.974 18.491 0.483 RESID 14 (A): H 8.251 8.251 7.602 0.649 RESID 15 (D): N 120.191 120.191 120.493 -0.302 RESID 15 (D): HA 4.495 4.495 4.358 0.137 RESID 15 (D): C 178.121 178.121 178.719 -0.598 RESID 15 (D): CA 55.503 55.503 57.328 -1.825 RESID 15 (D): CB 40.585 40.585 40.443 0.142 RESID 15 (D): H 8.049 8.049 8.077 -0.028 RESID 16 (L): N 122.661 122.661 119.926 2.735 RESID 16 (L): HA 4.003 4.003 3.963 0.040 RESID 16 (L): C 178.320 178.320 178.558 -0.238 RESID 16 (L): CA 57.735 57.735 57.847 -0.112 RESID 16 (L): CB 41.917 41.917 41.959 -0.042 RESID 16 (L): H 8.258 8.258 8.106 0.152 RESID 17 (D): N 119.364 119.364 119.238 0.126 RESID 17 (D): HA 4.243 4.243 4.219 0.024 RESID 17 (D): C 178.534 178.534 177.925 0.609 RESID 17 (D): CA 58.094 58.094 57.584 0.510 RESID 17 (D): CB 41.455 41.455 40.844 0.611 RESID 17 (D): H 8.299 8.299 8.116 0.183 RESID 18 (A): N 121.057 121.057 121.878 -0.821 RESID 18 (A): HA 4.125 4.125 4.134 -0.009 RESID 18 (A): C 180.942 180.942 179.674 1.268 RESID 18 (A): CA 54.947 54.947 55.038 -0.091 RESID 18 (A): CB 18.217 18.217 18.458 -0.241 RESID 18 (A): H 7.851 7.851 7.626 0.225 RESID 19 (L): N 122.159 122.159 119.924 2.235 RESID 19 (L): HA 3.975 3.975 4.055 -0.080 RESID 19 (L): C 178.447 178.447 178.689 -0.242 RESID 19 (L): CA 58.814 58.814 57.792 1.022 RESID 19 (L): CB 42.373 42.373 42.202 0.171 RESID 19 (L): H 7.941 7.941 7.424 0.517 RESID 20 (L): N 119.065 119.065 118.607 0.458 RESID 20 (L): HA 3.710 3.710 3.920 -0.210 RESID 20 (L): C 179.763 179.763 179.131 0.632 RESID 20 (L): CA 58.397 58.397 58.268 0.129 RESID 20 (L): CB 39.866 39.866 41.412 -1.546 RESID 20 (L): H 8.454 8.454 8.636 -0.182 RESID 21 (S): N 115.603 115.603 114.321 1.282 RESID 21 (S): HA 4.199 4.199 4.172 0.027 RESID 21 (S): C 175.002 175.002 175.904 -0.902 RESID 21 (S): CA 62.502 62.502 61.945 0.557 RESID 21 (S): CB 62.806 62.806 62.747 0.059 RESID 21 (S): H 8.248 8.248 8.364 -0.116 RESID 22 (A): N 123.437 123.437 123.607 -0.170 RESID 22 (A): HA 4.066 4.066 4.226 -0.160 RESID 22 (A): C 180.273 180.273 179.103 1.170 RESID 22 (A): CA 55.487 55.487 54.896 0.591 RESID 22 (A): CB 18.231 18.231 18.463 -0.232 RESID 22 (A): H 7.982 7.982 7.572 0.410 RESID 23 (V): N 119.580 119.580 118.191 1.389 RESID 23 (V): HA 4.233 4.233 4.199 0.034 RESID 23 (V): C 180.144 180.144 178.215 1.929 RESID 23 (V): CA 65.474 65.474 64.303 1.171 RESID 23 (V): CB 32.211 32.211 31.837 0.374 RESID 23 (V): H 8.382 8.382 7.424 0.958 RESID 24 (R): N 122.585 122.585 120.352 2.233 RESID 24 (R): HA 3.921 3.921 3.995 -0.074 RESID 24 (R): C 177.169 177.169 177.504 -0.335 RESID 24 (R): CA 59.514 59.514 58.284 1.230 RESID 24 (R): CB 29.895 29.895 29.989 -0.094 RESID 24 (R): H 8.589 8.589 8.433 0.156 RESID 25 (D): N 115.538 115.538 117.261 -1.723 RESID 25 (D): C 175.579 175.579 175.438 0.141 RESID 25 (D): CA 54.353 54.353 53.612 0.741 RESID 25 (D): CB 40.715 40.715 40.968 -0.253 RESID 25 (D): H 8.083 8.083 7.859 0.224 RESID 26 (N): N 113.668 113.668 115.421 -1.753 RESID 26 (N): HA 4.492 4.492 4.378 0.114 RESID 26 (N): C 174.953 174.953 175.964 -1.011 RESID 26 (N): CA 55.223 55.223 54.480 0.743 RESID 26 (N): CB 37.451 37.451 37.697 -0.246 RESID 26 (N): H 7.860 7.860 7.750 0.110 RESID 27 (R): N 117.078 117.078 116.156 0.922 RESID 27 (R): HA 4.303 4.303 4.330 -0.027 RESID 27 (R): C 176.011 176.011 175.994 0.017 RESID 27 (R): CA 57.582 57.582 56.335 1.247 RESID 27 (R): CB 31.374 31.374 30.727 0.647 RESID 27 (R): H 8.700 8.700 8.271 0.429 RESID 28 (L): N 119.538 119.538 120.836 -1.298 RESID 28 (L): HA 4.626 4.626 4.633 -0.007 RESID 28 (L): C 175.563 175.563 175.557 0.006 RESID 28 (L): CA 53.403 53.403 53.122 0.281 RESID 28 (L): CB 46.720 46.720 44.689 2.031 RESID 28 (L): H 7.101 7.101 7.654 -0.553 RESID 29 (S): N 119.714 119.714 119.564 0.150 RESID 29 (S): HA 4.512 4.512 4.654 -0.142 RESID 29 (S): C 174.769 174.769 175.831 -1.062 RESID 29 (S): CA 56.883 56.883 56.862 0.021 RESID 29 (S): CB 65.067 65.067 65.161 -0.094 RESID 29 (S): H 8.885 8.885 8.506 0.379 RESID 30 (I): N 121.990 121.990 124.355 -2.365 RESID 30 (I): HA 3.564 3.564 3.715 -0.151 RESID 30 (I): C 177.419 177.419 178.049 -0.630 RESID 30 (I): CA 65.706 65.706 64.679 1.027 RESID 30 (I): CB 37.132 37.132 37.055 0.077 RESID 30 (I): H 8.953 8.953 8.830 0.123 RESID 31 (E): N 117.222 117.222 118.418 -1.196 RESID 31 (E): HA 3.863 3.863 4.126 -0.263 RESID 31 (E): C 179.559 179.559 179.007 0.552 RESID 31 (E): CA 60.514 60.514 59.181 1.333 RESID 31 (E): CB 29.046 29.046 29.092 -0.046 RESID 31 (E): H 8.669 8.669 8.678 -0.009 RESID 32 (Q): N 118.595 118.595 118.710 -0.115 RESID 32 (Q): HA 4.045 4.045 4.181 -0.136 RESID 32 (Q): C 179.113 179.113 178.237 0.876 RESID 32 (Q): CA 58.501 58.501 58.170 0.331 RESID 32 (Q): CB 29.286 29.286 28.105 1.181 RESID 32 (Q): H 7.949 7.949 8.228 -0.279 RESID 33 (A): N 123.062 123.062 122.468 0.594 RESID 33 (A): HA 3.913 3.913 4.108 -0.195 RESID 33 (A): C 178.918 178.918 179.939 -1.021 RESID 33 (A): CA 55.538 55.538 55.078 0.460 RESID 33 (A): CB 19.146 19.146 18.350 0.796 RESID 33 (A): H 8.520 8.520 8.472 0.048 RESID 34 (V): N 115.551 115.551 118.117 -2.566 RESID 34 (V): HA 3.383 3.383 3.733 -0.350 RESID 34 (V): C 179.013 179.013 178.061 0.952 RESID 34 (V): CA 67.031 67.031 66.620 0.411 RESID 34 (V): CB 31.575 31.575 31.449 0.126 RESID 34 (V): H 8.469 8.469 7.790 0.679 RESID 35 (T): N 114.806 114.806 114.825 -0.019 RESID 35 (T): HA 4.012 4.012 4.149 -0.137 RESID 35 (T): C 176.151 176.151 175.805 0.346 RESID 35 (T): CA 65.944 65.944 65.343 0.601 RESID 35 (T): CB 68.902 68.902 68.698 0.204 RESID 35 (T): H 7.598 7.598 7.824 -0.226 RESID 36 (L): N 120.922 120.922 119.097 1.825 RESID 36 (L): HA 4.183 4.183 4.293 -0.110 RESID 36 (L): C 177.940 177.940 177.892 0.048 RESID 36 (L): CA 56.610 56.610 55.259 1.351 RESID 36 (L): CB 42.277 42.277 42.095 0.182 RESID 36 (L): H 7.516 7.516 7.782 -0.266 RESID 37 (L): N 118.066 118.066 118.776 -0.710 RESID 37 (L): HA 4.337 4.337 4.248 0.089 RESID 37 (L): C 177.013 177.013 177.158 -0.145 RESID 37 (L): CA 54.877 54.877 55.861 -0.984 RESID 37 (L): CB 43.021 43.021 42.583 0.438 RESID 37 (L): H 7.444 7.444 7.130 0.314 RESID 38 (T): N 116.689 116.689 118.811 -2.122 RESID 38 (T): HA 4.469 4.469 4.198 0.271 RESID 38 (T): CA 61.736 61.736 62.734 -0.998 RESID 38 (T): CB 69.544 69.544 68.269 1.275 RESID 38 (T): H 7.925 7.925 7.755 0.170 RESID 39 (P): HA 4.473 4.473 4.447 0.026 RESID 39 (P): C 177.055 177.055 177.210 -0.155 RESID 39 (P): CA 63.505 63.505 62.918 0.587 RESID 39 (P): CB 32.140 32.140 32.234 -0.094 RESID 40 (R): N 120.701 120.701 121.089 -0.388 RESID 40 (R): HA 4.307 4.307 4.397 -0.090 RESID 40 (R): C 176.527 176.527 175.818 0.709 RESID 40 (R): CA 56.307 56.307 56.417 -0.110 RESID 40 (R): CB 30.797 30.797 30.376 0.421 RESID 40 (R): H 8.384 8.384 8.590 -0.206 RESID 41 (R): N 121.467 121.467 119.366 2.101 RESID 41 (R): HA 4.381 4.381 4.489 -0.108 RESID 41 (R): C 176.791 176.791 177.467 -0.676 RESID 41 (R): CA 56.227 56.227 55.032 1.195 RESID 41 (R): CB 30.869 30.869 31.724 -0.855 RESID 41 (R): H 8.367 8.367 7.520 0.847 RESID 42 (G): N 110.418 110.418 111.991 -1.573 RESID 42 (G): CA 45.347 45.347 45.782 -0.435 RESID 42 (G): H 8.538 8.538 8.835 -0.297 RESID 44 (G): C 174.487 174.487 174.434 0.053 RESID 45 (S): N 115.788 115.788 117.305 -1.517 RESID 45 (S): HA 4.515 4.515 4.377 0.138 RESID 45 (S): C 175.337 175.337 174.798 0.539 RESID 45 (S): CA 58.590 58.590 58.912 -0.322 RESID 45 (S): CB 63.920 63.920 63.591 0.329 RESID 45 (S): H 8.422 8.422 8.459 -0.037 RESID 46 (G): N 111.003 111.003 111.101 -0.098 RESID 46 (G): C 174.837 174.837 172.695 2.142 RESID 46 (G): CA 45.497 45.497 45.372 0.125 RESID 46 (G): H 8.600 8.600 8.301 0.299 RESID 47 (G): N 108.933 108.933 107.710 1.223 RESID 47 (G): C 174.864 174.864 174.527 0.337 RESID 47 (G): H 8.398 8.398 8.119 0.279 RESID 48 (G): N 108.905 108.905 107.711 1.194 RESID 48 (G): C 174.496 174.496 174.765 -0.269 RESID 48 (G): H 8.418 8.418 8.296 0.122 RESID 49 (S): N 115.575 115.575 114.142 1.433 RESID 49 (S): HA 4.439 4.439 4.635 -0.196 RESID 49 (S): C 174.539 174.539 173.821 0.718 RESID 49 (S): CA 58.826 58.826 57.231 1.595 RESID 49 (S): CB 64.100 64.100 64.095 0.005 RESID 49 (S): H 8.292 8.292 7.477 0.815 RESID 50 (M): N 121.907 121.907 119.838 2.069 RESID 50 (M): HA 4.445 4.445 4.194 0.251 RESID 50 (M): C 175.456 175.456 174.641 0.815 RESID 50 (M): CA 55.951 55.951 55.592 0.359 RESID 50 (M): CB 33.967 33.967 31.610 2.357 RESID 50 (M): H 8.310 8.310 8.519 -0.209 RESID 51 (D): N 122.904 122.904 119.849 3.055 RESID 51 (D): HA 4.641 4.641 4.571 0.070 RESID 51 (D): C 176.239 176.239 177.252 -1.013 RESID 51 (D): CA 53.511 53.511 54.041 -0.530 RESID 51 (D): CB 41.513 41.513 42.704 -1.191 RESID 51 (D): H 8.506 8.506 8.005 0.501 RESID 52 (A): N 123.354 123.354 129.419 -6.065 RESID 52 (A): HA 3.846 3.846 4.017 -0.171 RESID 52 (A): C 178.517 178.517 179.191 -0.674 RESID 52 (A): CA 55.598 55.598 55.107 0.491 RESID 52 (A): CB 18.617 18.617 18.863 -0.246 RESID 52 (A): H 8.506 8.506 8.696 -0.190 RESID 53 (K): N 117.034 117.034 118.483 -1.449 RESID 53 (K): HA 3.598 3.598 4.019 -0.421 RESID 53 (K): C 179.171 179.171 178.642 0.529 RESID 53 (K): CA 60.402 60.402 59.429 0.973 RESID 53 (K): CB 32.058 32.058 31.760 0.298 RESID 53 (K): H 8.407 8.407 8.213 0.194 RESID 54 (E): N 123.212 123.212 119.085 4.127 RESID 54 (E): HA 4.073 4.073 4.141 -0.068 RESID 54 (E): C 178.526 178.526 178.866 -0.340 RESID 54 (E): CA 59.744 59.744 59.105 0.639 RESID 54 (E): CB 29.338 29.338 29.030 0.308 RESID 54 (E): H 8.005 8.005 8.443 -0.438 RESID 55 (I): N 119.567 119.567 120.771 -1.204 RESID 55 (I): HA 3.429 3.429 3.746 -0.317 RESID 55 (I): C 177.999 177.999 178.222 -0.223 RESID 55 (I): CA 65.612 65.612 65.598 0.014 RESID 55 (I): CB 38.711 38.711 37.910 0.801 RESID 55 (I): H 8.088 8.088 7.909 0.179 RESID 56 (L): N 116.646 116.646 120.167 -3.521 RESID 56 (L): HA 4.004 4.004 4.171 -0.167 RESID 56 (L): C 178.636 178.636 179.467 -0.831 RESID 56 (L): CA 58.064 58.064 58.047 0.016 RESID 56 (L): CB 42.944 42.944 40.438 2.506 RESID 56 (L): H 8.477 8.477 8.570 -0.093 RESID 57 (T): N 117.148 117.148 116.271 0.877 RESID 57 (T): HA 3.833 3.833 3.924 -0.091 RESID 57 (T): C 175.836 175.836 176.864 -1.028 RESID 57 (T): CA 67.615 67.615 67.380 0.235 RESID 57 (T): CB 68.860 68.860 68.573 0.286 RESID 57 (T): H 8.260 8.260 8.499 -0.239 RESID 58 (R): N 120.818 120.818 121.442 -0.624 RESID 58 (R): HA 4.248 4.248 4.048 0.200 RESID 58 (R): C 179.476 179.476 178.285 1.191 RESID 58 (R): CA 59.275 59.275 59.657 -0.382 RESID 58 (R): CB 30.548 30.548 30.145 0.403 RESID 58 (R): H 8.202 8.202 8.057 0.145 RESID 59 (F): N 119.668 119.668 121.554 -1.886 RESID 59 (F): HA 4.748 4.748 4.487 0.261 RESID 59 (F): C 178.260 178.260 177.243 1.017 RESID 59 (F): CA 60.277 60.277 60.179 0.098 RESID 59 (F): CB 39.220 39.220 39.221 -0.001 RESID 59 (F): H 8.615 8.615 8.520 0.095 RESID 60 (K): N 123.687 123.687 118.844 4.843 RESID 60 (K): HA 3.487 3.487 3.571 -0.084 RESID 60 (K): C 177.801 177.801 178.194 -0.393 RESID 60 (K): CA 59.825 59.825 59.136 0.689 RESID 60 (K): CB 32.416 32.416 32.392 0.024 RESID 60 (K): H 8.800 8.800 8.278 0.522 RESID 61 (D): N 116.083 116.083 117.304 -1.221 RESID 61 (D): HA 4.593 4.593 4.424 0.169 RESID 61 (D): C 177.052 177.052 176.861 0.191 RESID 61 (D): CA 54.919 54.919 55.070 -0.151 RESID 61 (D): CB 41.006 41.006 41.084 -0.078 RESID 61 (D): H 8.107 8.107 7.877 0.230 RESID 62 (G): N 107.294 107.294 105.900 1.394 RESID 62 (G): C 175.018 175.018 175.663 -0.645 RESID 62 (G): CA 45.385 45.385 45.052 0.333 RESID 62 (G): H 7.625 7.625 7.460 0.165 RESID 63 (G): N 109.718 109.718 108.648 1.070 RESID 63 (G): C 173.393 173.393 174.130 -0.737 RESID 63 (G): CA 45.737 45.737 44.889 0.848 RESID 63 (G): H 8.687 8.687 8.183 0.504 RESID 64 (L): N 119.332 119.332 120.469 -1.137 RESID 64 (L): HA 4.718 4.718 4.745 -0.027 RESID 64 (L): C 175.357 175.357 175.337 0.020 RESID 64 (L): CA 53.937 53.937 53.859 0.078 RESID 64 (L): CB 47.077 47.077 45.776 1.302 RESID 64 (L): H 7.034 7.034 7.289 -0.255 RESID 65 (D): N 121.569 121.569 124.930 -3.361 RESID 65 (D): HA 4.793 4.793 4.977 -0.184 RESID 65 (D): C 175.652 175.652 177.504 -1.852 RESID 65 (D): CA 52.877 52.877 54.125 -1.248 RESID 65 (D): CB 41.818 41.818 42.422 -0.604 RESID 65 (D): H 8.287 8.287 8.614 -0.327 RESID 66 (R): N 120.199 120.199 122.650 -2.451 RESID 66 (R): HA 3.755 3.755 3.725 0.030 RESID 66 (R): C 177.271 177.271 178.070 -0.799 RESID 66 (R): CA 60.564 60.564 59.461 1.103 RESID 66 (R): CB 30.849 30.849 30.355 0.494 RESID 66 (R): H 8.860 8.860 8.967 -0.107 RESID 67 (A): N 120.212 120.212 121.090 -0.878 RESID 67 (A): HA 4.084 4.084 4.186 -0.102 RESID 67 (A): C 181.015 181.015 179.530 1.485 RESID 67 (A): CA 55.176 55.176 54.780 0.396 RESID 67 (A): CB 17.841 17.841 18.028 -0.187 RESID 67 (A): H 8.339 8.339 8.531 -0.192 RESID 68 (A): N 122.433 122.433 121.384 1.049 RESID 68 (A): HA 4.155 4.155 4.161 -0.006 RESID 68 (A): C 180.071 180.071 179.496 0.575 RESID 68 (A): CA 54.950 54.950 54.574 0.376 RESID 68 (A): CB 19.247 19.247 18.218 1.029 RESID 68 (A): H 8.184 8.184 8.221 -0.037 RESID 69 (A): N 119.845 119.845 121.252 -1.407 RESID 69 (A): HA 3.832 3.832 3.856 -0.024 RESID 69 (A): C 178.826 178.826 179.689 -0.863 RESID 69 (A): CA 55.530 55.530 55.075 0.455 RESID 69 (A): CB 17.977 17.977 17.801 0.176 RESID 69 (A): H 8.511 8.511 8.466 0.045 RESID 70 (Q): N 116.137 116.137 118.372 -2.235 RESID 70 (Q): HA 3.600 3.600 3.800 -0.200 RESID 70 (Q): C 177.832 177.832 178.454 -0.622 RESID 70 (Q): CA 60.050 60.050 59.014 1.036 RESID 70 (Q): CB 28.175 28.175 28.534 -0.359 RESID 70 (Q): H 8.528 8.528 8.113 0.415 RESID 71 (A): N 120.118 120.118 122.742 -2.624 RESID 71 (A): HA 4.063 4.063 3.982 0.081 RESID 71 (A): C 180.495 180.495 179.448 1.047 RESID 71 (A): CA 55.178 55.178 55.213 -0.035 RESID 71 (A): CB 17.896 17.896 18.555 -0.659 RESID 71 (A): H 7.625 7.625 7.770 -0.145 RESID 72 (L): N 117.959 117.959 119.331 -1.372 RESID 72 (L): HA 4.173 4.173 4.334 -0.161 RESID 72 (L): C 180.674 180.674 180.156 0.518 RESID 72 (L): CA 57.554 57.554 57.484 0.070 RESID 72 (L): CB 42.767 42.767 41.526 1.240 RESID 72 (L): H 8.068 8.068 8.181 -0.113 RESID 73 (L): N 119.237 119.237 118.836 0.401 RESID 73 (L): HA 4.114 4.114 4.000 0.114 RESID 73 (L): C 177.691 177.691 178.167 -0.476 RESID 73 (L): CA 56.724 56.724 57.348 -0.624 RESID 73 (L): CB 42.589 42.589 41.716 0.873 RESID 73 (L): H 8.251 8.251 8.184 0.067 RESID 74 (A): N 120.421 120.421 116.960 3.461 RESID 74 (A): HA 4.288 4.288 4.253 0.035 RESID 74 (A): C 178.222 178.222 178.055 0.167 RESID 74 (A): CA 52.861 52.861 52.259 0.602 RESID 74 (A): CB 19.198 19.198 19.078 0.120 RESID 74 (A): H 7.765 7.765 7.599 0.166 RESID 75 (G): N 106.485 106.485 107.100 -0.615 RESID 75 (G): C 174.299 174.299 174.928 -0.629 RESID 75 (G): CA 45.787 45.787 45.374 0.413 RESID 75 (G): H 7.895 7.895 7.620 0.276 RESID 76 (R): N 119.703 119.703 118.939 0.764 RESID 76 (R): HA 4.502 4.502 4.641 -0.139 RESID 76 (R): C 175.750 175.750 174.680 1.070 RESID 76 (R): CA 55.407 55.407 53.992 1.415 RESID 76 (R): CB 31.303 31.303 31.535 -0.232 RESID 76 (R): H 8.110 8.110 8.406 -0.296 RESID 77 (T): N 116.771 116.771 111.963 4.808 RESID 77 (T): HA 4.582 4.582 4.679 -0.097 RESID 77 (T): CA 59.920 59.920 58.913 1.007 RESID 77 (T): CB 69.810 69.810 68.887 0.923 RESID 77 (T): H 8.181 8.181 8.174 0.007 RESID 78 (P): HA 4.368 4.368 4.337 0.031 RESID 78 (P): C 176.366 176.366 176.437 -0.071 RESID 78 (P): CA 63.154 63.154 62.835 0.319 RESID 78 (P): CB 32.108 32.108 32.113 -0.005 RESID 79 (A): N 124.715 124.715 124.065 0.650 RESID 79 (A): HA 4.246 4.246 4.499 -0.253 RESID 79 (A): C 177.314 177.314 176.919 0.395 RESID 79 (A): CA 52.398 52.398 51.798 0.600 RESID 79 (A): CB 19.306 19.306 19.605 -0.299 RESID 79 (A): H 8.417 8.417 8.276 0.141 RESID 80 (A): N 123.467 123.467 123.457 0.010 RESID 80 (A): HA 4.290 4.290 4.534 -0.244 RESID 80 (A): C 177.000 177.000 176.023 0.977 RESID 80 (A): CA 52.010 52.010 51.764 0.245 RESID 80 (A): CB 19.447 19.447 20.014 -0.567 RESID 80 (A): H 8.232 8.232 8.317 -0.085 RESID 81 (A): N 125.029 125.029 124.759 0.270 RESID 81 (A): HA 4.562 4.562 4.543 0.019 RESID 81 (A): CA 50.431 50.431 50.950 -0.519 RESID 81 (A): CB 19.480 19.480 18.902 0.578 RESID 81 (A): H 8.250 8.250 8.174 0.076 RESID 82 (P): HA 4.412 4.412 4.492 -0.080 RESID 82 (P): C 176.531 176.531 176.181 0.350 RESID 82 (P): CA 62.998 62.998 63.214 -0.216 RESID 82 (P): CB 32.083 32.083 32.065 0.018 RESID 83 (R): N 122.956 122.956 120.150 2.806 RESID 83 (R): HA 4.611 4.611 4.730 -0.119 RESID 83 (R): CA 53.778 53.778 54.200 -0.422 RESID 83 (R): CB 30.242 30.242 32.075 -1.833 RESID 83 (R): H 8.384 8.384 7.881 0.503 N HA C CA CB H RESID 3 (G): 1.231 ----- 0.114 0.813 ----- 0.601 RESID 4 (S): 0.617 -0.405 1.253 0.790 -0.620 -0.272 RESID 5 (Y): -1.208 -0.400 2.077 0.388 -1.429 -0.533 RESID 6 (T): 0.483 -0.225 1.413 1.069 -1.584 0.247 RESID 7 (G): 0.721 ----- -1.097 0.481 ----- -0.668 RESID 8 (A): 0.674 0.354 -0.053 0.132 0.821 0.622 RESID 9 (G): 3.634 ----- 0.698 -0.242 ----- -0.080 RESID 10 (E): 2.778 -0.079 ----- 1.099 -1.064 0.535 RESID 11 (P): ----- -0.124 -0.047 0.705 -0.514 ----- RESID 12 (S): 0.030 0.043 -1.383 0.501 -0.535 -0.039 RESID 13 (Q): 0.820 0.074 1.058 -0.633 0.678 -0.280 RESID 14 (A): -0.389 0.061 -0.163 -0.497 0.483 0.649 RESID 15 (D): -0.302 0.137 -0.598 -1.825 0.142 -0.028 RESID 16 (L): 2.735 0.040 -0.238 -0.112 -0.042 0.152 RESID 17 (D): 0.126 0.024 0.609 0.510 0.611 0.183 RESID 18 (A): -0.821 -0.009 1.268 -0.091 -0.241 0.225 RESID 19 (L): 2.235 -0.080 -0.242 1.022 0.171 0.517 RESID 20 (L): 0.458 -0.210 0.632 0.129 -1.546 -0.182 RESID 21 (S): 1.282 0.027 -0.902 0.557 0.059 -0.116 RESID 22 (A): -0.170 -0.160 1.170 0.591 -0.232 0.410 RESID 23 (V): 1.389 0.034 1.929 1.171 0.374 0.958 RESID 24 (R): 2.233 -0.074 -0.335 1.230 -0.094 0.156 RESID 25 (D): -1.723 ----- 0.141 0.741 -0.253 0.224 RESID 26 (N): -1.753 0.114 -1.011 0.743 -0.246 0.110 RESID 27 (R): 0.922 -0.027 0.017 1.247 0.647 0.429 RESID 28 (L): -1.298 -0.007 0.006 0.281 2.031 -0.553 RESID 29 (S): 0.150 -0.142 -1.062 0.021 -0.094 0.379 RESID 30 (I): -2.365 -0.151 -0.630 1.027 0.077 0.123 RESID 31 (E): -1.196 -0.263 0.552 1.333 -0.046 -0.009 RESID 32 (Q): -0.115 -0.136 0.876 0.331 1.181 -0.279 RESID 33 (A): 0.594 -0.195 -1.021 0.460 0.796 0.048 RESID 34 (V): -2.566 -0.350 0.952 0.411 0.126 0.679 RESID 35 (T): -0.019 -0.137 0.346 0.601 0.204 -0.226 RESID 36 (L): 1.825 -0.110 0.048 1.351 0.182 -0.266 RESID 37 (L): -0.710 0.089 -0.145 -0.984 0.438 0.314 RESID 38 (T): -2.122 0.271 ----- -0.998 1.275 0.170 RESID 39 (P): ----- 0.026 -0.155 0.587 -0.094 ----- RESID 40 (R): -0.388 -0.090 0.709 -0.110 0.421 -0.206 RESID 41 (R): 2.101 -0.108 -0.676 1.195 -0.855 0.847 RESID 42 (G): -1.573 ----- ----- -0.435 ----- -0.297 RESID 44 (G): ----- ----- 0.053 ----- ----- ----- RESID 45 (S): -1.517 0.138 0.539 -0.322 0.329 -0.037 RESID 46 (G): -0.098 ----- 2.142 0.125 ----- 0.299 RESID 47 (G): 1.223 ----- 0.337 ----- ----- 0.279 RESID 48 (G): 1.194 ----- -0.269 ----- ----- 0.122 RESID 49 (S): 1.433 -0.196 0.718 1.595 0.005 0.815 RESID 50 (M): 2.069 0.251 0.815 0.359 2.357 -0.209 RESID 51 (D): 3.055 0.070 -1.013 -0.530 -1.191 0.501 RESID 52 (A): -6.065 -0.171 -0.674 0.491 -0.246 -0.190 RESID 53 (K): -1.449 -0.421 0.529 0.973 0.298 0.194 RESID 54 (E): 4.127 -0.068 -0.340 0.639 0.308 -0.438 RESID 55 (I): -1.204 -0.317 -0.223 0.014 0.801 0.179 RESID 56 (L): -3.521 -0.167 -0.831 0.016 2.506 -0.093 RESID 57 (T): 0.877 -0.091 -1.028 0.235 0.286 -0.239 RESID 58 (R): -0.624 0.200 1.191 -0.382 0.403 0.145 RESID 59 (F): -1.886 0.261 1.017 0.098 -0.001 0.095 RESID 60 (K): 4.843 -0.084 -0.393 0.689 0.024 0.522 RESID 61 (D): -1.221 0.169 0.191 -0.151 -0.078 0.230 RESID 62 (G): 1.394 ----- -0.645 0.333 ----- 0.165 RESID 63 (G): 1.070 ----- -0.737 0.848 ----- 0.504 RESID 64 (L): -1.137 -0.027 0.020 0.078 1.302 -0.255 RESID 65 (D): -3.361 -0.184 -1.852 -1.248 -0.604 -0.327 RESID 66 (R): -2.451 0.030 -0.799 1.103 0.494 -0.107 RESID 67 (A): -0.878 -0.102 1.485 0.396 -0.187 -0.192 RESID 68 (A): 1.049 -0.006 0.575 0.376 1.029 -0.037 RESID 69 (A): -1.407 -0.024 -0.863 0.455 0.176 0.045 RESID 70 (Q): -2.235 -0.200 -0.622 1.036 -0.359 0.415 RESID 71 (A): -2.624 0.081 1.047 -0.035 -0.659 -0.145 RESID 72 (L): -1.372 -0.161 0.518 0.070 1.240 -0.113 RESID 73 (L): 0.401 0.114 -0.476 -0.624 0.873 0.067 RESID 74 (A): 3.461 0.035 0.167 0.602 0.120 0.166 RESID 75 (G): -0.615 ----- -0.629 0.413 ----- 0.276 RESID 76 (R): 0.764 -0.139 1.070 1.415 -0.232 -0.296 RESID 77 (T): 4.808 -0.097 ----- 1.007 0.923 0.007 RESID 78 (P): ----- 0.031 -0.071 0.319 -0.005 ----- RESID 79 (A): 0.650 -0.253 0.395 0.600 -0.299 0.141 RESID 80 (A): 0.010 -0.244 0.977 0.245 -0.567 -0.085 RESID 81 (A): 0.270 0.019 ----- -0.519 0.578 0.076 RESID 82 (P): ----- -0.080 0.350 -0.216 0.018 ----- RESID 83 (R): 2.806 -0.119 ----- -0.422 -1.833 0.503 DATA CS_STAT_INFO N RMS: 1.968 ppm Count: 75 Average Difference: -0.135 +/- 1.977 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 85 Average Difference: 0.007 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 75 Average Difference: -0.119 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.733 ppm Count: 78 Average Difference: -0.338 +/- 0.654 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 70 Average Difference: -0.129 +/- 0.810 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 75 Average Difference: -0.100 +/- 0.341 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.598 -0.126 RESID 2 (P): C 177.459 177.459 177.237 0.222 RESID 2 (P): CA 63.574 63.574 62.450 1.124 RESID 2 (P): CB 32.146 32.146 32.639 -0.492 RESID 3 (G): N 109.882 109.882 107.834 2.048 RESID 3 (G): C 174.103 174.103 174.480 -0.377 RESID 3 (G): CA 45.272 45.272 45.553 -0.281 RESID 3 (G): H 8.645 8.645 8.881 -0.236 RESID 4 (S): N 115.534 115.534 113.516 2.018 RESID 4 (S): HA 4.438 4.438 4.726 -0.288 RESID 4 (S): C 174.137 174.137 172.709 1.428 RESID 4 (S): CA 58.319 58.319 57.641 0.678 RESID 4 (S): CB 63.864 63.864 64.924 -1.060 RESID 4 (S): H 8.127 8.127 7.625 0.502 RESID 5 (Y): N 122.533 122.533 120.718 1.815 RESID 5 (Y): HA 4.670 4.670 4.677 -0.007 RESID 5 (Y): C 176.109 176.109 174.831 1.278 RESID 5 (Y): CA 58.115 58.115 57.634 0.481 RESID 5 (Y): CB 38.855 38.855 40.728 -1.873 RESID 5 (Y): H 8.349 8.349 8.388 -0.039 RESID 6 (T): N 116.290 116.290 116.169 0.121 RESID 6 (T): HA 4.305 4.305 4.391 -0.086 RESID 6 (T): C 174.899 174.899 174.188 0.711 RESID 6 (T): CA 61.743 61.743 61.529 0.214 RESID 6 (T): CB 69.859 69.859 69.319 0.540 RESID 6 (T): H 8.177 8.177 7.447 0.730 RESID 7 (G): N 110.576 110.576 111.686 -1.110 RESID 7 (G): C 173.596 173.596 173.993 -0.397 RESID 7 (G): CA 45.347 45.347 44.458 0.889 RESID 7 (G): H 7.646 7.646 8.423 -0.777 RESID 8 (A): N 123.499 123.499 121.838 1.661 RESID 8 (A): HA 4.355 4.355 3.969 0.386 RESID 8 (A): C 178.119 178.119 177.637 0.482 RESID 8 (A): CA 52.547 52.547 52.399 0.148 RESID 8 (A): CB 19.387 19.387 18.747 0.639 RESID 8 (A): H 8.171 8.171 8.266 -0.095 RESID 9 (G): N 108.467 108.467 106.969 1.498 RESID 9 (G): C 173.664 173.664 173.431 0.233 RESID 9 (G): CA 45.129 45.129 44.597 0.532 RESID 9 (G): H 8.398 8.398 8.286 0.112 RESID 10 (E): N 121.535 121.535 121.874 -0.339 RESID 10 (E): HA 4.598 4.598 4.585 0.013 RESID 10 (E): CA 54.252 54.252 54.528 -0.276 RESID 10 (E): CB 29.959 29.959 29.801 0.158 RESID 10 (E): H 8.230 8.230 8.480 -0.250 RESID 11 (P): HA 4.454 4.454 4.529 -0.075 RESID 11 (P): C 176.799 176.799 175.777 1.022 RESID 11 (P): CA 63.302 63.302 63.160 0.142 RESID 11 (P): CB 32.024 32.024 32.239 -0.215 RESID 12 (S): N 117.122 117.122 116.166 0.956 RESID 12 (S): HA 4.469 4.469 4.662 -0.193 RESID 12 (S): C 174.904 174.904 175.681 -0.777 RESID 12 (S): CA 57.876 57.876 56.033 1.843 RESID 12 (S): CB 64.624 64.624 64.299 0.325 RESID 12 (S): H 8.721 8.721 8.415 0.306 RESID 13 (Q): N 121.678 121.678 127.121 -5.443 RESID 13 (Q): HA 4.120 4.120 4.055 0.065 RESID 13 (Q): C 178.113 178.113 177.175 0.938 RESID 13 (Q): CA 57.857 57.857 58.519 -0.662 RESID 13 (Q): CB 28.742 28.742 28.289 0.453 RESID 13 (Q): H 8.660 8.660 9.176 -0.516 RESID 14 (A): N 122.557 122.557 122.060 0.497 RESID 14 (A): HA 4.208 4.208 4.106 0.102 RESID 14 (A): C 179.168 179.168 179.022 0.146 RESID 14 (A): CA 54.063 54.063 54.591 -0.528 RESID 14 (A): CB 18.974 18.974 18.259 0.715 RESID 14 (A): H 8.251 8.251 7.754 0.497 RESID 15 (D): N 120.191 120.191 119.775 0.416 RESID 15 (D): HA 4.495 4.495 4.498 -0.003 RESID 15 (D): C 178.121 178.121 178.272 -0.151 RESID 15 (D): CA 55.503 55.503 56.520 -1.017 RESID 15 (D): CB 40.585 40.585 41.006 -0.421 RESID 15 (D): H 8.049 8.049 7.503 0.546 RESID 16 (L): N 122.661 122.661 120.298 2.363 RESID 16 (L): HA 4.003 4.003 3.863 0.140 RESID 16 (L): C 178.320 178.320 178.454 -0.134 RESID 16 (L): CA 57.735 57.735 58.031 -0.296 RESID 16 (L): CB 41.917 41.917 41.859 0.058 RESID 16 (L): H 8.258 8.258 8.242 0.016 RESID 17 (D): N 119.364 119.364 118.573 0.791 RESID 17 (D): HA 4.243 4.243 4.191 0.052 RESID 17 (D): C 178.534 178.534 177.749 0.785 RESID 17 (D): CA 58.094 58.094 57.445 0.649 RESID 17 (D): CB 41.455 41.455 40.797 0.658 RESID 17 (D): H 8.299 8.299 8.170 0.129 RESID 18 (A): N 121.057 121.057 121.812 -0.755 RESID 18 (A): HA 4.125 4.125 4.151 -0.026 RESID 18 (A): C 180.942 180.942 179.534 1.408 RESID 18 (A): CA 54.947 54.947 55.022 -0.075 RESID 18 (A): CB 18.217 18.217 18.470 -0.253 RESID 18 (A): H 7.851 7.851 7.418 0.433 RESID 19 (L): N 122.159 122.159 119.563 2.596 RESID 19 (L): HA 3.975 3.975 4.097 -0.122 RESID 19 (L): C 178.447 178.447 178.732 -0.285 RESID 19 (L): CA 58.814 58.814 57.542 1.272 RESID 19 (L): CB 42.373 42.373 42.242 0.131 RESID 19 (L): H 7.941 7.941 7.518 0.423 RESID 20 (L): N 119.065 119.065 119.420 -0.355 RESID 20 (L): HA 3.710 3.710 3.936 -0.226 RESID 20 (L): C 179.763 179.763 179.101 0.662 RESID 20 (L): CA 58.397 58.397 58.209 0.188 RESID 20 (L): CB 39.866 39.866 41.399 -1.533 RESID 20 (L): H 8.454 8.454 8.624 -0.170 RESID 21 (S): N 115.603 115.603 115.348 0.255 RESID 21 (S): HA 4.199 4.199 4.200 -0.001 RESID 21 (S): C 175.002 175.002 176.526 -1.524 RESID 21 (S): CA 62.502 62.502 61.647 0.855 RESID 21 (S): CB 62.806 62.806 63.126 -0.320 RESID 21 (S): H 8.248 8.248 8.160 0.088 RESID 22 (A): N 123.437 123.437 124.333 -0.896 RESID 22 (A): HA 4.066 4.066 4.200 -0.134 RESID 22 (A): C 180.273 180.273 179.176 1.097 RESID 22 (A): CA 55.487 55.487 54.929 0.558 RESID 22 (A): CB 18.231 18.231 18.581 -0.349 RESID 22 (A): H 7.982 7.982 7.726 0.256 RESID 23 (V): N 119.580 119.580 118.990 0.590 RESID 23 (V): HA 4.233 4.233 4.057 0.176 RESID 23 (V): C 180.144 180.144 178.365 1.779 RESID 23 (V): CA 65.474 65.474 64.683 0.791 RESID 23 (V): CB 32.211 32.211 32.145 0.066 RESID 23 (V): H 8.382 8.382 7.994 0.388 RESID 24 (R): N 122.585 122.585 120.131 2.454 RESID 24 (R): HA 3.921 3.921 4.144 -0.223 RESID 24 (R): C 177.169 177.169 177.356 -0.187 RESID 24 (R): CA 59.514 59.514 58.475 1.039 RESID 24 (R): CB 29.895 29.895 29.976 -0.081 RESID 24 (R): H 8.589 8.589 7.833 0.756 RESID 25 (D): N 115.538 115.538 116.959 -1.421 RESID 25 (D): C 175.579 175.579 175.820 -0.241 RESID 25 (D): CA 54.353 54.353 53.182 1.171 RESID 25 (D): CB 40.715 40.715 40.821 -0.106 RESID 25 (D): H 8.083 8.083 7.703 0.380 RESID 26 (N): N 113.668 113.668 116.818 -3.150 RESID 26 (N): HA 4.492 4.492 4.516 -0.024 RESID 26 (N): C 174.953 174.953 175.633 -0.680 RESID 26 (N): CA 55.223 55.223 54.443 0.780 RESID 26 (N): CB 37.451 37.451 37.630 -0.180 RESID 26 (N): H 7.860 7.860 7.858 0.002 RESID 27 (R): N 117.078 117.078 116.231 0.847 RESID 27 (R): HA 4.303 4.303 4.324 -0.021 RESID 27 (R): C 176.011 176.011 176.793 -0.782 RESID 27 (R): CA 57.582 57.582 56.618 0.964 RESID 27 (R): CB 31.374 31.374 30.746 0.628 RESID 27 (R): H 8.700 8.700 8.388 0.312 RESID 28 (L): N 119.538 119.538 120.699 -1.161 RESID 28 (L): HA 4.626 4.626 4.753 -0.127 RESID 28 (L): C 175.563 175.563 175.351 0.212 RESID 28 (L): CA 53.403 53.403 52.987 0.416 RESID 28 (L): CB 46.720 46.720 44.979 1.741 RESID 28 (L): H 7.101 7.101 7.769 -0.668 RESID 29 (S): N 119.714 119.714 114.853 4.861 RESID 29 (S): HA 4.512 4.512 4.711 -0.199 RESID 29 (S): C 174.769 174.769 175.355 -0.586 RESID 29 (S): CA 56.883 56.883 56.828 0.055 RESID 29 (S): CB 65.067 65.067 65.902 -0.835 RESID 29 (S): H 8.885 8.885 8.363 0.522 RESID 30 (I): N 121.990 121.990 123.933 -1.943 RESID 30 (I): HA 3.564 3.564 3.728 -0.164 RESID 30 (I): C 177.419 177.419 178.033 -0.614 RESID 30 (I): CA 65.706 65.706 64.859 0.847 RESID 30 (I): CB 37.132 37.132 37.354 -0.222 RESID 30 (I): H 8.953 8.953 8.852 0.101 RESID 31 (E): N 117.222 117.222 117.426 -0.204 RESID 31 (E): HA 3.863 3.863 3.970 -0.107 RESID 31 (E): C 179.559 179.559 178.829 0.730 RESID 31 (E): CA 60.514 60.514 59.257 1.257 RESID 31 (E): CB 29.046 29.046 29.245 -0.199 RESID 31 (E): H 8.669 8.669 8.689 -0.020 RESID 32 (Q): N 118.595 118.595 118.728 -0.133 RESID 32 (Q): HA 4.045 4.045 4.179 -0.134 RESID 32 (Q): C 179.113 179.113 178.307 0.806 RESID 32 (Q): CA 58.501 58.501 58.076 0.425 RESID 32 (Q): CB 29.286 29.286 28.277 1.009 RESID 32 (Q): H 7.949 7.949 7.501 0.448 RESID 33 (A): N 123.062 123.062 122.638 0.424 RESID 33 (A): HA 3.913 3.913 4.106 -0.193 RESID 33 (A): C 178.918 178.918 179.794 -0.876 RESID 33 (A): CA 55.538 55.538 55.232 0.306 RESID 33 (A): CB 19.146 19.146 18.338 0.808 RESID 33 (A): H 8.520 8.520 8.508 0.012 RESID 34 (V): N 115.551 115.551 118.278 -2.727 RESID 34 (V): HA 3.383 3.383 3.719 -0.336 RESID 34 (V): C 179.013 179.013 178.082 0.931 RESID 34 (V): CA 67.031 67.031 66.781 0.250 RESID 34 (V): CB 31.575 31.575 31.578 -0.003 RESID 34 (V): H 8.469 8.469 7.721 0.748 RESID 35 (T): N 114.806 114.806 115.165 -0.359 RESID 35 (T): HA 4.012 4.012 4.119 -0.107 RESID 35 (T): C 176.151 176.151 175.862 0.289 RESID 35 (T): CA 65.944 65.944 65.784 0.160 RESID 35 (T): CB 68.902 68.902 68.885 0.017 RESID 35 (T): H 7.598 7.598 7.612 -0.014 RESID 36 (L): N 120.922 120.922 119.170 1.752 RESID 36 (L): HA 4.183 4.183 4.261 -0.078 RESID 36 (L): C 177.940 177.940 178.703 -0.763 RESID 36 (L): CA 56.610 56.610 56.621 -0.011 RESID 36 (L): CB 42.277 42.277 41.955 0.322 RESID 36 (L): H 7.516 7.516 7.538 -0.022 RESID 37 (L): N 118.066 118.066 120.466 -2.400 RESID 37 (L): HA 4.337 4.337 4.314 0.023 RESID 37 (L): C 177.013 177.013 176.426 0.587 RESID 37 (L): CA 54.877 54.877 55.897 -1.020 RESID 37 (L): CB 43.021 43.021 42.559 0.462 RESID 37 (L): H 7.444 7.444 8.039 -0.595 RESID 38 (T): N 116.689 116.689 114.169 2.520 RESID 38 (T): HA 4.469 4.469 4.086 0.383 RESID 38 (T): CA 61.736 61.736 62.176 -0.440 RESID 38 (T): CB 69.544 69.544 67.850 1.694 RESID 38 (T): H 7.925 7.925 8.178 -0.253 RESID 39 (P): HA 4.473 4.473 4.432 0.041 RESID 39 (P): C 177.055 177.055 176.403 0.652 RESID 39 (P): CA 63.505 63.505 62.948 0.557 RESID 39 (P): CB 32.140 32.140 32.249 -0.109 RESID 40 (R): N 120.701 120.701 122.112 -1.411 RESID 40 (R): HA 4.307 4.307 4.602 -0.295 RESID 40 (R): C 176.527 176.527 175.824 0.703 RESID 40 (R): CA 56.307 56.307 54.932 1.375 RESID 40 (R): CB 30.797 30.797 32.048 -1.252 RESID 40 (R): H 8.384 8.384 8.486 -0.102 RESID 41 (R): N 121.467 121.467 123.619 -2.152 RESID 41 (R): HA 4.381 4.381 4.391 -0.010 RESID 41 (R): C 176.791 176.791 177.330 -0.539 RESID 41 (R): CA 56.227 56.227 56.145 0.082 RESID 41 (R): CB 30.869 30.869 30.869 -0.000 RESID 41 (R): H 8.367 8.367 8.676 -0.309 RESID 42 (G): N 110.418 110.418 110.078 0.340 RESID 42 (G): CA 45.347 45.347 45.246 0.101 RESID 42 (G): H 8.538 8.538 8.825 -0.287 RESID 44 (G): C 174.487 174.487 174.817 -0.330 RESID 45 (S): N 115.788 115.788 114.037 1.751 RESID 45 (S): HA 4.515 4.515 4.647 -0.132 RESID 45 (S): C 175.337 175.337 174.709 0.628 RESID 45 (S): CA 58.590 58.590 57.359 1.231 RESID 45 (S): CB 63.920 63.920 64.084 -0.164 RESID 45 (S): H 8.422 8.422 7.725 0.697 RESID 46 (G): N 111.003 111.003 110.828 0.175 RESID 46 (G): C 174.837 174.837 173.040 1.797 RESID 46 (G): CA 45.497 45.497 44.849 0.648 RESID 46 (G): H 8.600 8.600 8.484 0.116 RESID 47 (G): N 108.933 108.933 106.798 2.135 RESID 47 (G): C 174.864 174.864 175.094 -0.230 RESID 47 (G): H 8.398 8.398 8.126 0.272 RESID 48 (G): N 108.905 108.905 106.805 2.100 RESID 48 (G): C 174.496 174.496 174.196 0.300 RESID 48 (G): H 8.418 8.418 8.562 -0.144 RESID 49 (S): N 115.575 115.575 115.174 0.401 RESID 49 (S): HA 4.439 4.439 4.844 -0.405 RESID 49 (S): C 174.539 174.539 174.226 0.313 RESID 49 (S): CA 58.826 58.826 57.510 1.316 RESID 49 (S): CB 64.100 64.100 65.111 -1.011 RESID 49 (S): H 8.292 8.292 7.586 0.706 RESID 50 (M): N 121.907 121.907 121.420 0.487 RESID 50 (M): HA 4.445 4.445 4.005 0.440 RESID 50 (M): C 175.456 175.456 175.254 0.202 RESID 50 (M): CA 55.951 55.951 56.209 -0.258 RESID 50 (M): CB 33.967 33.967 30.547 3.420 RESID 50 (M): H 8.310 8.310 9.512 -1.202 RESID 51 (D): N 122.904 122.904 119.430 3.474 RESID 51 (D): HA 4.641 4.641 4.698 -0.057 RESID 51 (D): C 176.239 176.239 177.588 -1.349 RESID 51 (D): CA 53.511 53.511 53.220 0.291 RESID 51 (D): CB 41.513 41.513 43.227 -1.714 RESID 51 (D): H 8.506 8.506 7.685 0.821 RESID 52 (A): N 123.354 123.354 126.160 -2.806 RESID 52 (A): HA 3.846 3.846 3.875 -0.029 RESID 52 (A): C 178.517 178.517 179.104 -0.587 RESID 52 (A): CA 55.598 55.598 55.539 0.059 RESID 52 (A): CB 18.617 18.617 18.809 -0.192 RESID 52 (A): H 8.506 8.506 8.916 -0.410 RESID 53 (K): N 117.034 117.034 119.114 -2.080 RESID 53 (K): HA 3.598 3.598 4.004 -0.406 RESID 53 (K): C 179.171 179.171 178.459 0.712 RESID 53 (K): CA 60.402 60.402 59.426 0.976 RESID 53 (K): CB 32.058 32.058 31.980 0.078 RESID 53 (K): H 8.407 8.407 8.710 -0.303 RESID 54 (E): N 123.212 123.212 119.555 3.657 RESID 54 (E): HA 4.073 4.073 4.121 -0.048 RESID 54 (E): C 178.526 178.526 179.077 -0.551 RESID 54 (E): CA 59.744 59.744 59.404 0.340 RESID 54 (E): CB 29.338 29.338 29.344 -0.006 RESID 54 (E): H 8.005 8.005 7.675 0.330 RESID 55 (I): N 119.567 119.567 121.177 -1.610 RESID 55 (I): HA 3.429 3.429 3.729 -0.300 RESID 55 (I): C 177.999 177.999 178.341 -0.342 RESID 55 (I): CA 65.612 65.612 65.608 0.004 RESID 55 (I): CB 38.711 38.711 37.918 0.793 RESID 55 (I): H 8.088 8.088 8.338 -0.250 RESID 56 (L): N 116.646 116.646 120.029 -3.383 RESID 56 (L): HA 4.004 4.004 4.175 -0.171 RESID 56 (L): C 178.636 178.636 179.435 -0.799 RESID 56 (L): CA 58.064 58.064 58.069 -0.005 RESID 56 (L): CB 42.944 42.944 40.515 2.429 RESID 56 (L): H 8.477 8.477 8.559 -0.082 RESID 57 (T): N 117.148 117.148 116.319 0.829 RESID 57 (T): HA 3.833 3.833 3.924 -0.091 RESID 57 (T): C 175.836 175.836 176.948 -1.112 RESID 57 (T): CA 67.615 67.615 67.371 0.244 RESID 57 (T): CB 68.860 68.860 68.602 0.258 RESID 57 (T): H 8.260 8.260 8.315 -0.055 RESID 58 (R): N 120.818 120.818 121.444 -0.626 RESID 58 (R): HA 4.248 4.248 4.080 0.168 RESID 58 (R): C 179.476 179.476 178.512 0.964 RESID 58 (R): CA 59.275 59.275 59.423 -0.148 RESID 58 (R): CB 30.548 30.548 30.199 0.349 RESID 58 (R): H 8.202 8.202 8.333 -0.131 RESID 59 (F): N 119.668 119.668 121.940 -2.272 RESID 59 (F): HA 4.748 4.748 4.516 0.232 RESID 59 (F): C 178.260 178.260 177.149 1.111 RESID 59 (F): CA 60.277 60.277 60.581 -0.304 RESID 59 (F): CB 39.220 39.220 39.209 0.011 RESID 59 (F): H 8.615 8.615 8.637 -0.022 RESID 60 (K): N 123.687 123.687 118.925 4.762 RESID 60 (K): HA 3.487 3.487 3.723 -0.236 RESID 60 (K): C 177.801 177.801 178.194 -0.393 RESID 60 (K): CA 59.825 59.825 59.062 0.763 RESID 60 (K): CB 32.416 32.416 32.250 0.166 RESID 60 (K): H 8.800 8.800 8.352 0.448 RESID 61 (D): N 116.083 116.083 116.503 -0.420 RESID 61 (D): HA 4.593 4.593 4.495 0.098 RESID 61 (D): C 177.052 177.052 177.254 -0.202 RESID 61 (D): CA 54.919 54.919 54.426 0.493 RESID 61 (D): CB 41.006 41.006 41.337 -0.331 RESID 61 (D): H 8.107 8.107 7.887 0.220 RESID 62 (G): N 107.294 107.294 107.007 0.287 RESID 62 (G): C 175.018 175.018 175.605 -0.587 RESID 62 (G): CA 45.385 45.385 45.199 0.186 RESID 62 (G): H 7.625 7.625 7.838 -0.213 RESID 63 (G): N 109.718 109.718 108.346 1.372 RESID 63 (G): C 173.393 173.393 174.226 -0.833 RESID 63 (G): CA 45.737 45.737 44.995 0.742 RESID 63 (G): H 8.687 8.687 8.142 0.545 RESID 64 (L): N 119.332 119.332 120.603 -1.271 RESID 64 (L): HA 4.718 4.718 4.697 0.021 RESID 64 (L): C 175.357 175.357 175.236 0.121 RESID 64 (L): CA 53.937 53.937 54.314 -0.377 RESID 64 (L): CB 47.077 47.077 45.414 1.663 RESID 64 (L): H 7.034 7.034 7.337 -0.303 RESID 65 (D): N 121.569 121.569 124.868 -3.299 RESID 65 (D): HA 4.793 4.793 4.903 -0.110 RESID 65 (D): C 175.652 175.652 177.414 -1.762 RESID 65 (D): CA 52.877 52.877 54.221 -1.344 RESID 65 (D): CB 41.818 41.818 42.971 -1.153 RESID 65 (D): H 8.287 8.287 8.649 -0.362 RESID 66 (R): N 120.199 120.199 123.046 -2.847 RESID 66 (R): HA 3.755 3.755 3.920 -0.165 RESID 66 (R): C 177.271 177.271 177.828 -0.557 RESID 66 (R): CA 60.564 60.564 60.070 0.494 RESID 66 (R): CB 30.849 30.849 30.290 0.559 RESID 66 (R): H 8.860 8.860 8.964 -0.104 RESID 67 (A): N 120.212 120.212 120.173 0.039 RESID 67 (A): HA 4.084 4.084 4.131 -0.047 RESID 67 (A): C 181.015 181.015 179.487 1.528 RESID 67 (A): CA 55.176 55.176 54.893 0.283 RESID 67 (A): CB 17.841 17.841 18.037 -0.196 RESID 67 (A): H 8.339 8.339 8.504 -0.165 RESID 68 (A): N 122.433 122.433 121.045 1.388 RESID 68 (A): HA 4.155 4.155 4.134 0.021 RESID 68 (A): C 180.071 180.071 179.466 0.605 RESID 68 (A): CA 54.950 54.950 54.463 0.487 RESID 68 (A): CB 19.247 19.247 18.238 1.009 RESID 68 (A): H 8.184 8.184 7.636 0.548 RESID 69 (A): N 119.845 119.845 121.397 -1.552 RESID 69 (A): HA 3.832 3.832 3.878 -0.046 RESID 69 (A): C 178.826 178.826 179.762 -0.936 RESID 69 (A): CA 55.530 55.530 55.142 0.387 RESID 69 (A): CB 17.977 17.977 17.912 0.065 RESID 69 (A): H 8.511 8.511 8.510 0.001 RESID 70 (Q): N 116.137 116.137 118.224 -2.087 RESID 70 (Q): HA 3.600 3.600 3.821 -0.221 RESID 70 (Q): C 177.832 177.832 178.449 -0.617 RESID 70 (Q): CA 60.050 60.050 58.959 1.091 RESID 70 (Q): CB 28.175 28.175 28.605 -0.430 RESID 70 (Q): H 8.528 8.528 8.231 0.297 RESID 71 (A): N 120.118 120.118 123.116 -2.998 RESID 71 (A): HA 4.063 4.063 3.991 0.072 RESID 71 (A): C 180.495 180.495 179.569 0.926 RESID 71 (A): CA 55.178 55.178 55.298 -0.120 RESID 71 (A): CB 17.896 17.896 18.530 -0.634 RESID 71 (A): H 7.625 7.625 7.753 -0.128 RESID 72 (L): N 117.959 117.959 118.989 -1.030 RESID 72 (L): HA 4.173 4.173 4.200 -0.027 RESID 72 (L): C 180.674 180.674 179.534 1.140 RESID 72 (L): CA 57.554 57.554 57.360 0.194 RESID 72 (L): CB 42.767 42.767 41.563 1.204 RESID 72 (L): H 8.068 8.068 8.178 -0.110 RESID 73 (L): N 119.237 119.237 118.281 0.956 RESID 73 (L): HA 4.114 4.114 3.882 0.232 RESID 73 (L): C 177.691 177.691 178.531 -0.840 RESID 73 (L): CA 56.724 56.724 57.338 -0.614 RESID 73 (L): CB 42.589 42.589 41.682 0.907 RESID 73 (L): H 8.251 8.251 8.031 0.220 RESID 74 (A): N 120.421 120.421 116.648 3.773 RESID 74 (A): HA 4.288 4.288 4.236 0.052 RESID 74 (A): C 178.222 178.222 177.878 0.344 RESID 74 (A): CA 52.861 52.861 52.249 0.612 RESID 74 (A): CB 19.198 19.198 18.879 0.319 RESID 74 (A): H 7.765 7.765 7.750 0.015 RESID 75 (G): N 106.485 106.485 106.809 -0.324 RESID 75 (G): C 174.299 174.299 174.801 -0.502 RESID 75 (G): CA 45.787 45.787 45.412 0.375 RESID 75 (G): H 7.895 7.895 7.480 0.415 RESID 76 (R): N 119.703 119.703 119.184 0.519 RESID 76 (R): HA 4.502 4.502 4.746 -0.244 RESID 76 (R): C 175.750 175.750 175.267 0.483 RESID 76 (R): CA 55.407 55.407 53.898 1.509 RESID 76 (R): CB 31.303 31.303 33.026 -1.723 RESID 76 (R): H 8.110 8.110 8.039 0.071 RESID 77 (T): N 116.771 116.771 114.099 2.672 RESID 77 (T): HA 4.582 4.582 4.382 0.200 RESID 77 (T): CA 59.920 59.920 60.255 -0.335 RESID 77 (T): CB 69.810 69.810 68.850 0.960 RESID 77 (T): H 8.181 8.181 8.321 -0.140 RESID 78 (P): HA 4.368 4.368 4.216 0.152 RESID 78 (P): C 176.366 176.366 176.667 -0.301 RESID 78 (P): CA 63.154 63.154 62.826 0.328 RESID 78 (P): CB 32.108 32.108 31.845 0.263 RESID 79 (A): N 124.715 124.715 120.750 3.965 RESID 79 (A): HA 4.246 4.246 4.095 0.151 RESID 79 (A): C 177.314 177.314 176.696 0.618 RESID 79 (A): CA 52.398 52.398 51.754 0.644 RESID 79 (A): CB 19.306 19.306 18.383 0.923 RESID 79 (A): H 8.417 8.417 7.976 0.441 RESID 80 (A): N 123.467 123.467 122.491 0.976 RESID 80 (A): HA 4.290 4.290 4.259 0.031 RESID 80 (A): C 177.000 177.000 177.798 -0.798 RESID 80 (A): CA 52.010 52.010 52.133 -0.123 RESID 80 (A): CB 19.447 19.447 19.195 0.252 RESID 80 (A): H 8.232 8.232 8.330 -0.098 RESID 81 (A): N 125.029 125.029 122.237 2.792 RESID 81 (A): HA 4.562 4.562 4.261 0.301 RESID 81 (A): CA 50.431 50.431 52.042 -1.611 RESID 81 (A): CB 19.480 19.480 17.734 1.746 RESID 81 (A): H 8.250 8.250 8.293 -0.043 RESID 82 (P): HA 4.412 4.412 4.629 -0.217 RESID 82 (P): C 176.531 176.531 175.458 1.073 RESID 82 (P): CA 62.998 62.998 62.867 0.131 RESID 82 (P): CB 32.083 32.083 30.042 2.041 RESID 83 (R): N 122.956 122.956 120.626 2.330 RESID 83 (R): HA 4.611 4.611 4.780 -0.169 RESID 83 (R): CA 53.778 53.778 53.655 0.123 RESID 83 (R): CB 30.242 30.242 30.118 0.124 RESID 83 (R): H 8.384 8.384 7.855 0.529 N HA C CA CB H RESID 3 (G): 2.048 ----- -0.377 -0.281 ----- -0.236 RESID 4 (S): 2.018 -0.288 1.428 0.678 -1.060 0.502 RESID 5 (Y): 1.815 -0.007 1.278 0.481 -1.873 -0.039 RESID 6 (T): 0.121 -0.086 0.711 0.214 0.540 0.730 RESID 7 (G): -1.110 ----- -0.397 0.889 ----- -0.777 RESID 8 (A): 1.661 0.386 0.482 0.148 0.639 -0.095 RESID 9 (G): 1.498 ----- 0.233 0.532 ----- 0.112 RESID 10 (E): -0.339 0.013 ----- -0.276 0.158 -0.250 RESID 11 (P): ----- -0.075 1.022 0.142 -0.215 ----- RESID 12 (S): 0.956 -0.193 -0.777 1.843 0.325 0.306 RESID 13 (Q): -5.443 0.065 0.938 -0.662 0.453 -0.516 RESID 14 (A): 0.497 0.102 0.146 -0.528 0.715 0.497 RESID 15 (D): 0.416 -0.003 -0.151 -1.017 -0.421 0.546 RESID 16 (L): 2.363 0.140 -0.134 -0.296 0.058 0.016 RESID 17 (D): 0.791 0.052 0.785 0.649 0.658 0.129 RESID 18 (A): -0.755 -0.026 1.408 -0.075 -0.253 0.433 RESID 19 (L): 2.596 -0.122 -0.285 1.272 0.131 0.423 RESID 20 (L): -0.355 -0.226 0.662 0.188 -1.533 -0.170 RESID 21 (S): 0.255 -0.001 -1.524 0.855 -0.320 0.088 RESID 22 (A): -0.896 -0.134 1.097 0.558 -0.349 0.256 RESID 23 (V): 0.590 0.176 1.779 0.791 0.066 0.388 RESID 24 (R): 2.454 -0.223 -0.187 1.039 -0.081 0.756 RESID 25 (D): -1.421 ----- -0.241 1.171 -0.106 0.380 RESID 26 (N): -3.150 -0.024 -0.680 0.780 -0.180 0.002 RESID 27 (R): 0.847 -0.021 -0.782 0.964 0.628 0.312 RESID 28 (L): -1.161 -0.127 0.212 0.416 1.741 -0.668 RESID 29 (S): 4.861 -0.199 -0.586 0.055 -0.835 0.522 RESID 30 (I): -1.943 -0.164 -0.614 0.847 -0.222 0.101 RESID 31 (E): -0.204 -0.107 0.730 1.257 -0.199 -0.020 RESID 32 (Q): -0.133 -0.134 0.806 0.425 1.009 0.448 RESID 33 (A): 0.424 -0.193 -0.876 0.306 0.808 0.012 RESID 34 (V): -2.727 -0.336 0.931 0.250 -0.003 0.748 RESID 35 (T): -0.359 -0.107 0.289 0.160 0.017 -0.014 RESID 36 (L): 1.752 -0.078 -0.763 -0.011 0.322 -0.022 RESID 37 (L): -2.400 0.023 0.587 -1.020 0.462 -0.595 RESID 38 (T): 2.520 0.383 ----- -0.440 1.694 -0.253 RESID 39 (P): ----- 0.041 0.652 0.557 -0.109 ----- RESID 40 (R): -1.411 -0.295 0.703 1.375 -1.252 -0.102 RESID 41 (R): -2.152 -0.010 -0.539 0.082 -0.000 -0.309 RESID 42 (G): 0.340 ----- ----- 0.101 ----- -0.287 RESID 44 (G): ----- ----- -0.330 ----- ----- ----- RESID 45 (S): 1.751 -0.132 0.628 1.231 -0.164 0.697 RESID 46 (G): 0.175 ----- 1.797 0.648 ----- 0.116 RESID 47 (G): 2.135 ----- -0.230 ----- ----- 0.272 RESID 48 (G): 2.100 ----- 0.300 ----- ----- -0.144 RESID 49 (S): 0.401 -0.405 0.313 1.316 -1.011 0.706 RESID 50 (M): 0.487 0.440 0.202 -0.258 3.420 -1.202 RESID 51 (D): 3.474 -0.057 -1.349 0.291 -1.714 0.821 RESID 52 (A): -2.806 -0.029 -0.587 0.059 -0.192 -0.410 RESID 53 (K): -2.080 -0.406 0.712 0.976 0.078 -0.303 RESID 54 (E): 3.657 -0.048 -0.551 0.340 -0.006 0.330 RESID 55 (I): -1.610 -0.300 -0.342 0.004 0.793 -0.250 RESID 56 (L): -3.383 -0.171 -0.799 -0.005 2.429 -0.082 RESID 57 (T): 0.829 -0.091 -1.112 0.244 0.258 -0.055 RESID 58 (R): -0.626 0.168 0.964 -0.148 0.349 -0.131 RESID 59 (F): -2.272 0.232 1.111 -0.304 0.011 -0.022 RESID 60 (K): 4.762 -0.236 -0.393 0.763 0.166 0.448 RESID 61 (D): -0.420 0.098 -0.202 0.493 -0.331 0.220 RESID 62 (G): 0.287 ----- -0.587 0.186 ----- -0.213 RESID 63 (G): 1.372 ----- -0.833 0.742 ----- 0.545 RESID 64 (L): -1.271 0.021 0.121 -0.377 1.663 -0.303 RESID 65 (D): -3.299 -0.110 -1.762 -1.344 -1.153 -0.362 RESID 66 (R): -2.847 -0.165 -0.557 0.494 0.559 -0.104 RESID 67 (A): 0.039 -0.047 1.528 0.283 -0.196 -0.165 RESID 68 (A): 1.388 0.021 0.605 0.487 1.009 0.548 RESID 69 (A): -1.552 -0.046 -0.936 0.387 0.065 0.001 RESID 70 (Q): -2.087 -0.221 -0.617 1.091 -0.430 0.297 RESID 71 (A): -2.998 0.072 0.926 -0.120 -0.634 -0.128 RESID 72 (L): -1.030 -0.027 1.140 0.194 1.204 -0.110 RESID 73 (L): 0.956 0.232 -0.840 -0.614 0.907 0.220 RESID 74 (A): 3.773 0.052 0.344 0.612 0.319 0.015 RESID 75 (G): -0.324 ----- -0.502 0.375 ----- 0.415 RESID 76 (R): 0.519 -0.244 0.483 1.509 -1.723 0.071 RESID 77 (T): 2.672 0.200 ----- -0.335 0.960 -0.140 RESID 78 (P): ----- 0.152 -0.301 0.328 0.263 ----- RESID 79 (A): 3.965 0.151 0.618 0.644 0.923 0.441 RESID 80 (A): 0.976 0.031 -0.798 -0.123 0.252 -0.098 RESID 81 (A): 2.792 0.301 ----- -1.611 1.746 -0.043 RESID 82 (P): ----- -0.217 1.073 0.131 2.041 ----- RESID 83 (R): 2.330 -0.169 ----- 0.123 0.124 0.529 DATA CS_STAT_INFO N RMS: 2.091 ppm Count: 75 Average Difference: -0.228 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 85 Average Difference: 0.007 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 75 Average Difference: -0.099 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 0.710 ppm Count: 78 Average Difference: -0.311 +/- 0.643 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 70 Average Difference: -0.184 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 75 Average Difference: -0.077 +/- 0.389 ppm