For BMRB entry 18412: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 123.638 0.746 RESID 2 (A): HA 4.199 4.199 4.205 -0.006 RESID 2 (A): CA 54.652 54.652 55.136 -0.485 RESID 2 (A): CB 18.385 18.385 18.038 0.347 RESID 2 (A): H 8.326 8.326 8.362 -0.036 RESID 3 (E): N 118.800 118.800 118.337 0.463 RESID 3 (E): HA 4.198 4.198 4.094 0.104 RESID 3 (E): CA 59.404 59.404 59.638 -0.234 RESID 3 (E): CB 29.556 29.556 28.955 0.601 RESID 3 (E): H 8.411 8.411 9.088 -0.677 RESID 4 (Y): N 123.838 123.838 120.547 3.291 RESID 4 (Y): HA 4.004 4.004 3.448 0.556 RESID 4 (Y): CA 60.632 60.632 60.209 0.423 RESID 4 (Y): CB 38.402 38.402 37.722 0.680 RESID 4 (Y): H 8.448 8.448 8.237 0.211 RESID 5 (G): N 105.816 105.816 106.313 -0.497 RESID 5 (G): CA 47.142 47.142 47.556 -0.414 RESID 5 (G): H 8.250 8.250 7.922 0.328 RESID 6 (T): N 119.523 119.523 118.915 0.608 RESID 6 (T): HA 3.802 3.802 3.924 -0.122 RESID 6 (T): CA 66.449 66.449 66.210 0.239 RESID 6 (T): CB 68.391 68.391 68.549 -0.158 RESID 6 (T): H 7.868 7.868 7.523 0.345 RESID 7 (L): N 123.502 123.502 122.819 0.683 RESID 7 (L): HA 4.239 4.239 3.759 0.480 RESID 7 (L): CA 58.225 58.225 58.054 0.170 RESID 7 (L): CB 39.753 39.753 40.762 -1.009 RESID 7 (L): H 7.594 7.594 8.083 -0.489 RESID 8 (L): N 115.222 115.222 117.843 -2.621 RESID 8 (L): HA 3.273 3.273 3.341 -0.068 RESID 8 (L): CA 58.134 58.134 58.004 0.130 RESID 8 (L): CB 40.136 40.136 40.089 0.047 RESID 8 (L): H 7.654 7.654 7.948 -0.294 RESID 9 (Q): N 120.743 120.743 119.571 1.172 RESID 9 (Q): HA 3.879 3.879 3.939 -0.060 RESID 9 (Q): CA 58.776 58.776 59.184 -0.408 RESID 9 (Q): CB 28.928 28.928 28.158 0.770 RESID 9 (Q): H 7.688 7.688 7.688 -0.000 RESID 10 (D): N 122.554 122.554 120.506 2.048 RESID 10 (D): HA 4.333 4.333 4.360 -0.027 RESID 10 (D): CA 57.677 57.677 57.587 0.090 RESID 10 (D): CB 39.937 39.937 40.620 -0.683 RESID 10 (D): H 8.656 8.656 8.150 0.506 RESID 11 (L): N 119.408 119.408 117.761 1.647 RESID 11 (L): HA 3.886 3.886 4.183 -0.297 RESID 11 (L): CA 58.485 58.485 58.094 0.391 RESID 11 (L): CB 43.253 43.253 41.010 2.243 RESID 11 (L): H 8.805 8.805 7.658 1.147 RESID 12 (T): N 113.945 113.945 115.244 -1.299 RESID 12 (T): HA 3.875 3.875 4.053 -0.178 RESID 12 (T): CA 67.829 67.829 65.858 1.971 RESID 12 (T): CB 68.521 68.521 68.150 0.371 RESID 12 (T): H 8.305 8.305 8.078 0.227 RESID 13 (N): N 119.138 119.138 117.595 1.543 RESID 13 (N): HA 4.590 4.590 4.580 0.010 RESID 13 (N): CA 54.650 54.650 55.344 -0.695 RESID 13 (N): CB 38.263 38.263 38.408 -0.145 RESID 13 (N): H 8.180 8.180 8.305 -0.125 RESID 14 (N): N 117.905 117.905 116.739 1.166 RESID 14 (N): HA 4.826 4.826 4.707 0.119 RESID 14 (N): CA 53.358 53.358 53.708 -0.350 RESID 14 (N): CB 41.458 41.458 39.492 1.966 RESID 14 (N): H 7.778 7.778 7.523 0.255 RESID 15 (I): N 120.690 120.690 121.671 -0.981 RESID 15 (I): HA 4.711 4.711 4.131 0.580 RESID 15 (I): CA 60.877 60.877 60.608 0.269 RESID 15 (I): CB 41.344 41.344 36.642 4.702 RESID 15 (I): H 7.234 7.234 7.653 -0.419 RESID 16 (T): N 120.066 120.066 120.370 -0.304 RESID 16 (T): HA 4.536 4.536 4.528 0.008 RESID 16 (T): CA 60.804 60.804 59.809 0.995 RESID 16 (T): CB 71.263 71.263 71.724 -0.461 RESID 16 (T): H 9.188 9.188 8.641 0.547 RESID 17 (L): N 121.043 121.043 124.174 -3.131 RESID 17 (L): HA 3.996 3.996 3.956 0.040 RESID 17 (L): CA 58.693 58.693 59.003 -0.310 RESID 17 (L): CB 41.327 41.327 41.374 -0.047 RESID 17 (L): H 8.662 8.662 8.919 -0.257 RESID 18 (E): N 118.968 118.968 118.129 0.839 RESID 18 (E): HA 3.947 3.947 4.011 -0.064 RESID 18 (E): CA 59.986 59.986 59.740 0.246 RESID 18 (E): CB 29.148 29.148 28.872 0.276 RESID 18 (E): H 8.374 8.374 8.681 -0.307 RESID 19 (D): N 121.542 121.542 120.788 0.754 RESID 19 (D): HA 4.143 4.143 4.320 -0.177 RESID 19 (D): CA 56.591 56.591 57.573 -0.982 RESID 19 (D): CB 41.312 41.312 40.683 0.629 RESID 19 (D): H 7.857 7.857 8.331 -0.474 RESID 20 (L): N 120.904 120.904 119.997 0.907 RESID 20 (L): HA 3.417 3.417 3.669 -0.252 RESID 20 (L): CA 56.914 56.914 58.204 -1.290 RESID 20 (L): CB 41.102 41.102 41.481 -0.379 RESID 20 (L): H 8.412 8.412 8.225 0.187 RESID 21 (E): N 117.187 117.187 118.163 -0.976 RESID 21 (E): HA 3.798 3.798 3.783 0.015 RESID 21 (E): CA 59.271 59.271 59.756 -0.485 RESID 21 (E): CB 28.917 28.917 28.783 0.134 RESID 21 (E): H 7.462 7.462 7.739 -0.277 RESID 22 (Q): N 118.617 118.617 119.755 -1.138 RESID 22 (Q): HA 4.019 4.019 4.071 -0.052 RESID 22 (Q): CA 58.587 58.587 58.828 -0.241 RESID 22 (Q): CB 28.235 28.235 28.567 -0.332 RESID 22 (Q): H 7.135 7.135 7.462 -0.327 RESID 23 (L): N 121.325 121.325 120.550 0.775 RESID 23 (L): HA 3.705 3.705 3.803 -0.098 RESID 23 (L): CA 57.785 57.785 57.835 -0.050 RESID 23 (L): CB 39.620 39.620 41.183 -1.563 RESID 23 (L): H 7.833 7.833 7.943 -0.110 RESID 24 (K): N 116.045 116.045 118.770 -2.725 RESID 24 (K): HA 3.650 3.650 3.726 -0.076 RESID 24 (K): CA 60.545 60.545 58.597 1.948 RESID 24 (K): CB 31.812 31.812 31.509 0.303 RESID 24 (K): H 8.307 8.307 8.372 -0.065 RESID 25 (S): N 116.071 116.071 115.358 0.713 RESID 25 (S): HA 4.111 4.111 4.150 -0.039 RESID 25 (S): CA 61.557 61.557 61.523 0.034 RESID 25 (S): CB 62.565 62.565 62.743 -0.178 RESID 25 (S): H 7.781 7.781 7.897 -0.116 RESID 26 (A): N 123.448 123.448 124.545 -1.097 RESID 26 (A): HA 4.175 4.175 4.129 0.046 RESID 26 (A): CA 54.249 54.249 54.840 -0.591 RESID 26 (A): CB 18.713 18.713 18.426 0.287 RESID 26 (A): H 7.735 7.735 7.897 -0.162 RESID 27 (C): N 113.480 113.480 116.262 -2.782 RESID 27 (C): HA 4.631 4.631 4.397 0.234 RESID 27 (C): CA 59.381 59.381 59.706 -0.325 RESID 27 (C): CB 28.634 28.634 26.183 2.451 RESID 27 (C): H 7.390 7.390 8.285 -0.895 RESID 28 (K): N 118.354 118.354 120.725 -2.371 RESID 28 (K): HA 3.945 3.945 3.956 -0.011 RESID 28 (K): CA 58.420 58.420 59.769 -1.349 RESID 28 (K): CB 31.547 31.547 31.970 -0.423 RESID 28 (K): H 7.634 7.634 7.596 0.038 RESID 29 (E): N 118.875 118.875 117.054 1.821 RESID 29 (E): HA 4.157 4.157 4.175 -0.018 RESID 29 (E): CA 58.240 58.240 58.524 -0.284 RESID 29 (E): CB 28.864 28.864 29.641 -0.777 RESID 29 (E): H 8.552 8.552 8.505 0.047 RESID 30 (D): N 117.610 117.610 118.241 -0.631 RESID 30 (D): HA 4.588 4.588 4.719 -0.131 RESID 30 (D): CA 55.883 55.883 55.829 0.054 RESID 30 (D): CB 41.527 41.527 41.935 -0.408 RESID 30 (D): H 7.962 7.962 7.503 0.459 RESID 31 (I): N 116.930 116.930 121.914 -4.984 RESID 31 (I): HA 4.367 4.367 4.691 -0.324 RESID 31 (I): CA 58.033 58.033 56.956 1.077 RESID 31 (I): CB 38.769 38.769 40.173 -1.404 RESID 31 (I): H 7.317 7.317 8.353 -1.036 RESID 32 (P): HA 4.461 4.461 4.648 -0.187 RESID 32 (P): CA 62.845 62.845 62.628 0.217 RESID 32 (P): CB 32.514 32.514 32.618 -0.104 RESID 33 (S): N 119.808 119.808 118.662 1.146 RESID 33 (S): HA 4.141 4.141 3.917 0.224 RESID 33 (S): CA 61.125 61.125 62.382 -1.257 RESID 33 (S): CB 63.000 63.000 63.035 -0.035 RESID 33 (S): H 8.778 8.778 8.891 -0.113 RESID 34 (E): N 120.906 120.906 119.126 1.780 RESID 34 (E): HA 4.205 4.205 4.079 0.126 RESID 34 (E): CA 58.700 58.700 59.674 -0.974 RESID 34 (E): CB 28.712 28.712 29.401 -0.689 RESID 34 (E): H 9.336 9.336 8.705 0.631 RESID 35 (K): N 117.698 117.698 117.669 0.029 RESID 35 (K): HA 4.347 4.347 4.011 0.336 RESID 35 (K): CA 55.460 55.460 57.650 -2.190 RESID 35 (K): CB 32.257 32.257 31.418 0.839 RESID 35 (K): H 7.659 7.659 7.780 -0.121 RESID 36 (S): N 114.472 114.472 115.344 -0.872 RESID 36 (S): HA 3.652 3.652 4.086 -0.434 RESID 36 (S): CA 61.450 61.450 61.308 0.142 RESID 36 (S): CB 62.820 62.820 62.757 0.063 RESID 36 (S): H 7.732 7.732 8.459 -0.727 RESID 37 (E): N 118.258 118.258 121.257 -2.999 RESID 37 (E): HA 3.970 3.970 4.054 -0.084 RESID 37 (E): CA 58.113 58.113 58.736 -0.623 RESID 37 (E): CB 29.544 29.544 29.539 0.005 RESID 37 (E): H 8.187 8.187 7.655 0.532 RESID 38 (E): N 115.652 115.652 116.979 -1.327 RESID 38 (E): HA 4.196 4.196 4.311 -0.115 RESID 38 (E): CA 56.494 56.494 55.920 0.574 RESID 38 (E): CB 30.102 30.102 29.035 1.067 RESID 38 (E): H 7.472 7.472 7.966 -0.494 RESID 39 (I): N 121.367 121.367 123.682 -2.315 RESID 39 (I): HA 3.985 3.985 4.158 -0.173 RESID 39 (I): CA 60.919 60.919 60.928 -0.009 RESID 39 (I): CB 37.404 37.404 36.060 1.344 RESID 39 (I): H 7.504 7.504 7.254 0.250 RESID 40 (T): N 115.102 115.102 116.738 -1.636 RESID 40 (T): HA 4.459 4.459 4.359 0.100 RESID 40 (T): CA 61.169 61.169 62.660 -1.490 RESID 40 (T): CB 69.913 69.913 69.315 0.598 RESID 40 (T): H 8.173 8.173 7.657 0.516 RESID 41 (T): N 108.664 108.664 112.989 -4.325 RESID 41 (T): HA 4.602 4.602 4.548 0.054 RESID 41 (T): CA 59.116 59.116 61.117 -2.001 RESID 41 (T): CB 73.442 73.442 70.725 2.717 RESID 41 (T): H 7.104 7.104 7.334 -0.230 RESID 42 (G): N 109.200 109.200 112.030 -2.830 RESID 42 (G): CA 47.511 47.511 47.385 0.126 RESID 42 (G): H 9.196 9.196 9.027 0.169 RESID 43 (S): N 114.564 114.564 117.238 -2.674 RESID 43 (S): HA 4.360 4.360 4.432 -0.072 RESID 43 (S): CA 61.523 61.523 61.816 -0.293 RESID 43 (S): CB 62.448 62.448 62.876 -0.428 RESID 43 (S): H 8.208 8.208 8.287 -0.079 RESID 44 (A): N 123.757 123.757 124.740 -0.983 RESID 44 (A): HA 4.281 4.281 4.143 0.138 RESID 44 (A): CA 54.526 54.526 55.155 -0.629 RESID 44 (A): CB 19.333 19.333 18.404 0.929 RESID 44 (A): H 7.964 7.964 8.034 -0.070 RESID 45 (W): N 122.904 122.904 120.360 2.544 RESID 45 (W): HA 4.228 4.228 4.395 -0.167 RESID 45 (W): CA 61.630 61.630 60.547 1.083 RESID 45 (W): CB 27.524 27.524 29.202 -1.678 RESID 45 (W): H 8.001 8.001 7.846 0.155 RESID 46 (F): N 116.699 116.699 118.760 -2.061 RESID 46 (F): HA 3.886 3.886 3.613 0.273 RESID 46 (F): CA 61.692 61.692 61.928 -0.236 RESID 46 (F): CB 37.845 37.845 38.032 -0.188 RESID 46 (F): H 8.250 8.250 8.001 0.249 RESID 47 (S): N 113.740 113.740 116.184 -2.444 RESID 47 (S): HA 4.419 4.419 4.519 -0.100 RESID 47 (S): CA 61.723 61.723 61.619 0.104 RESID 47 (S): CB 62.769 62.769 62.712 0.057 RESID 47 (S): H 8.331 8.331 8.909 -0.578 RESID 48 (F): N 124.310 124.310 124.212 0.098 RESID 48 (F): HA 4.252 4.252 4.168 0.084 RESID 48 (F): CA 61.787 61.787 61.058 0.729 RESID 48 (F): CB 38.931 38.931 38.757 0.174 RESID 48 (F): H 8.175 8.175 8.210 -0.035 RESID 49 (L): N 120.565 120.565 120.571 -0.006 RESID 49 (L): HA 3.522 3.522 3.310 0.212 RESID 49 (L): CA 58.233 58.233 57.941 0.292 RESID 49 (L): CB 41.525 41.525 41.260 0.265 RESID 49 (L): H 8.212 8.212 8.387 -0.175 RESID 50 (E): N 120.639 120.639 118.179 2.460 RESID 50 (E): HA 4.576 4.576 4.184 0.392 RESID 50 (E): CA 59.176 59.176 58.998 0.178 RESID 50 (E): CB 30.624 30.624 29.392 1.232 RESID 50 (E): H 8.702 8.702 8.718 -0.016 RESID 51 (S): N 116.044 116.044 113.772 2.272 RESID 51 (S): HA 4.178 4.178 4.257 -0.079 RESID 51 (S): CA 60.575 60.575 60.702 -0.127 RESID 51 (S): CB 62.881 62.881 63.623 -0.742 RESID 51 (S): H 8.272 8.272 7.540 0.732 RESID 52 (H): N 118.134 118.134 118.339 -0.205 RESID 52 (H): HA 4.404 4.404 4.535 -0.131 RESID 52 (H): CA 56.417 56.417 53.870 2.547 RESID 52 (H): CB 28.420 28.420 31.112 -2.692 RESID 52 (H): H 7.217 7.217 7.329 -0.112 RESID 53 (N): N 113.597 113.597 120.239 -6.642 RESID 53 (N): HA 4.510 4.510 4.579 -0.069 RESID 53 (N): CA 54.805 54.805 53.023 1.782 RESID 53 (N): CB 36.763 36.763 38.357 -1.594 RESID 53 (N): H 7.893 7.893 8.684 -0.791 RESID 54 (K): N 113.123 113.123 118.978 -5.855 RESID 54 (K): HA 4.235 4.235 4.296 -0.061 RESID 54 (K): CA 54.263 54.263 54.241 0.022 RESID 54 (K): CB 33.545 33.545 32.280 1.265 RESID 54 (K): H 8.082 8.082 7.646 0.436 RESID 55 (L): N 120.215 120.215 119.356 0.859 RESID 55 (L): HA 4.655 4.655 4.551 0.104 RESID 55 (L): CA 55.267 55.267 55.122 0.145 RESID 55 (L): CB 46.377 46.377 43.603 2.774 RESID 55 (L): H 6.882 6.882 7.272 -0.390 RESID 56 (D): N 120.831 120.831 127.416 -6.585 RESID 56 (D): HA 4.392 4.392 4.685 -0.293 RESID 56 (D): CA 53.666 53.666 54.403 -0.737 RESID 56 (D): CB 42.315 42.315 42.726 -0.411 RESID 56 (D): H 8.078 8.078 8.426 -0.348 RESID 57 (K): N 115.203 115.203 118.899 -3.696 RESID 57 (K): HA 3.365 3.365 4.204 -0.839 RESID 57 (K): CA 58.652 58.652 59.422 -0.770 RESID 57 (K): CB 31.318 31.318 32.225 -0.907 RESID 57 (K): H 7.958 7.958 8.626 -0.668 RESID 58 (D): N 118.074 118.074 116.140 1.934 RESID 58 (D): HA 4.957 4.957 4.380 0.577 RESID 58 (D): CA 54.283 54.283 54.958 -0.675 RESID 58 (D): CB 43.059 43.059 41.038 2.021 RESID 58 (D): H 8.336 8.336 8.209 0.127 RESID 59 (N): N 119.835 119.835 118.616 1.219 RESID 59 (N): HA 4.960 4.960 4.788 0.172 RESID 59 (N): CA 52.729 52.729 53.588 -0.859 RESID 59 (N): CB 38.877 38.877 38.935 -0.058 RESID 59 (N): H 7.850 7.850 8.134 -0.284 RESID 60 (L): N 125.541 125.541 121.474 4.067 RESID 60 (L): HA 4.560 4.560 4.991 -0.431 RESID 60 (L): CA 54.248 54.248 56.660 -2.412 RESID 60 (L): CB 42.190 42.190 42.509 -0.319 RESID 60 (L): H 8.995 8.995 8.418 0.577 RESID 61 (S): N 114.344 114.344 117.425 -3.081 RESID 61 (S): HA 4.159 4.159 4.140 0.019 RESID 61 (S): CA 62.002 62.002 61.906 0.096 RESID 61 (S): CB 62.987 62.987 62.997 -0.010 RESID 61 (S): H 7.880 7.880 8.372 -0.492 RESID 62 (Y): N 125.087 125.087 120.848 4.239 RESID 62 (Y): HA 4.299 4.299 4.291 0.008 RESID 62 (Y): CA 62.205 62.205 61.011 1.194 RESID 62 (Y): CB 38.925 38.925 38.533 0.392 RESID 62 (Y): H 8.765 8.765 8.283 0.482 RESID 63 (I): N 111.338 111.338 116.321 -4.983 RESID 63 (I): HA 3.642 3.642 3.792 -0.150 RESID 63 (I): CA 65.118 65.118 64.151 0.967 RESID 63 (I): CB 37.383 37.383 38.227 -0.844 RESID 63 (I): H 7.631 7.631 7.806 -0.175 RESID 64 (E): N 121.049 121.049 121.827 -0.778 RESID 64 (E): HA 3.725 3.725 4.128 -0.403 RESID 64 (E): CA 60.895 60.895 60.161 0.734 RESID 64 (E): CB 30.238 30.238 29.655 0.583 RESID 64 (E): H 7.987 7.987 8.600 -0.613 RESID 65 (H): N 117.657 117.657 119.138 -1.481 RESID 65 (H): HA 4.438 4.438 4.285 0.153 RESID 65 (H): CA 59.022 59.022 59.564 -0.542 RESID 65 (H): CB 28.587 28.587 29.589 -1.002 RESID 65 (H): H 7.513 7.513 7.747 -0.234 RESID 66 (I): N 118.281 118.281 118.862 -0.581 RESID 66 (I): HA 3.427 3.427 3.463 -0.036 RESID 66 (I): CA 61.738 61.738 63.573 -1.835 RESID 66 (I): CB 35.086 35.086 36.242 -1.156 RESID 66 (I): H 7.924 7.924 7.428 0.496 RESID 67 (F): N 121.084 121.084 116.350 4.734 RESID 67 (F): HA 4.466 4.466 4.152 0.314 RESID 67 (F): CA 57.682 57.682 61.042 -3.360 RESID 67 (F): CB 36.678 36.678 37.668 -0.990 RESID 67 (F): H 8.737 8.737 7.938 0.799 RESID 68 (E): N 120.739 120.739 120.037 0.702 RESID 68 (E): HA 4.086 4.086 4.046 0.040 RESID 68 (E): CA 60.100 60.100 59.135 0.965 RESID 68 (E): CB 29.735 29.735 29.855 -0.120 RESID 68 (E): H 8.228 8.228 7.410 0.818 RESID 69 (I): N 117.535 117.535 113.189 4.346 RESID 69 (I): HA 4.040 4.040 3.892 0.148 RESID 69 (I): CA 64.231 64.231 63.170 1.061 RESID 69 (I): CB 37.627 37.627 38.032 -0.405 RESID 69 (I): H 8.393 8.393 7.830 0.563 RESID 70 (S): N 115.058 115.058 115.882 -0.824 RESID 70 (S): HA 4.419 4.419 4.357 0.062 RESID 70 (S): CA 58.502 58.502 57.441 1.061 RESID 70 (S): CB 63.029 63.029 63.849 -0.820 RESID 70 (S): H 7.857 7.857 7.817 0.040 RESID 71 (R): N 115.621 115.621 126.345 -10.724 RESID 71 (R): HA 3.902 3.902 4.296 -0.394 RESID 71 (R): CA 56.452 56.452 56.122 0.330 RESID 71 (R): CB 26.350 26.350 27.762 -1.412 RESID 71 (R): H 7.753 7.753 8.732 -0.979 RESID 72 (R): N 115.226 115.226 120.417 -5.191 RESID 72 (R): HA 5.074 5.074 4.810 0.264 RESID 72 (R): CA 49.613 49.613 54.056 -4.444 RESID 72 (R): CB 28.562 28.562 30.385 -1.823 RESID 72 (R): H 8.006 8.006 8.339 -0.333 RESID 73 (P): HA 4.337 4.337 4.552 -0.215 RESID 73 (P): CA 64.698 64.698 64.150 0.548 RESID 73 (P): CB 31.329 31.329 31.841 -0.512 RESID 74 (D): N 118.600 118.600 118.931 -0.331 RESID 74 (D): HA 4.180 4.180 4.468 -0.288 RESID 74 (D): CA 55.990 55.990 57.246 -1.256 RESID 74 (D): CB 38.035 38.035 40.008 -1.973 RESID 74 (D): H 9.152 9.152 8.722 0.430 RESID 75 (L): N 120.762 120.762 119.787 0.975 RESID 75 (L): HA 3.907 3.907 3.909 -0.002 RESID 75 (L): CA 56.362 56.362 57.347 -0.985 RESID 75 (L): CB 38.639 38.639 41.139 -2.500 RESID 75 (L): H 7.044 7.044 7.348 -0.304 RESID 76 (L): N 118.917 118.917 120.327 -1.410 RESID 76 (L): HA 4.118 4.118 4.030 0.088 RESID 76 (L): CA 58.853 58.853 58.895 -0.042 RESID 76 (L): CB 42.606 42.606 41.590 1.016 RESID 76 (L): H 7.850 7.850 7.576 0.274 RESID 77 (T): N 114.574 114.574 115.936 -1.362 RESID 77 (T): HA 3.830 3.830 3.848 -0.018 RESID 77 (T): CA 66.882 66.882 67.000 -0.118 RESID 77 (T): CB 68.991 68.991 68.662 0.329 RESID 77 (T): H 8.287 8.287 8.089 0.198 RESID 78 (M): N 118.873 118.873 119.715 -0.842 RESID 78 (M): HA 4.155 4.155 4.158 -0.003 RESID 78 (M): CA 59.838 59.838 58.049 1.789 RESID 78 (M): CB 32.697 32.697 31.411 1.286 RESID 78 (M): H 7.032 7.032 7.632 -0.600 RESID 79 (V): N 120.046 120.046 119.898 0.148 RESID 79 (V): HA 3.721 3.721 3.827 -0.106 RESID 79 (V): CA 66.981 66.981 66.704 0.277 RESID 79 (V): CB 32.032 32.032 31.381 0.651 RESID 79 (V): H 7.633 7.633 7.792 -0.159 RESID 80 (V): N 121.510 121.510 121.462 0.048 RESID 80 (V): HA 3.541 3.541 3.803 -0.262 RESID 80 (V): CA 67.105 67.105 66.034 1.071 RESID 80 (V): CB 31.847 31.847 30.764 1.083 RESID 80 (V): H 8.601 8.601 8.712 -0.111 RESID 81 (D): N 121.760 121.760 120.056 1.704 RESID 81 (D): HA 4.353 4.353 4.349 0.004 RESID 81 (D): CA 57.676 57.676 57.336 0.340 RESID 81 (D): CB 40.571 40.571 40.959 -0.388 RESID 81 (D): H 8.677 8.677 8.531 0.146 RESID 82 (Y): N 121.025 121.025 120.669 0.356 RESID 82 (Y): HA 4.187 4.187 4.115 0.072 RESID 82 (Y): CA 61.503 61.503 61.471 0.032 RESID 82 (Y): CB 38.623 38.623 38.527 0.096 RESID 82 (Y): H 7.608 7.608 7.958 -0.350 RESID 83 (R): N 119.379 119.379 118.365 1.014 RESID 83 (R): HA 3.671 3.671 3.665 0.006 RESID 83 (R): CA 59.877 59.877 59.138 0.739 RESID 83 (R): CB 30.378 30.378 29.575 0.803 RESID 83 (R): H 8.596 8.596 8.212 0.384 RESID 84 (T): N 113.330 113.330 116.185 -2.855 RESID 84 (T): HA 3.946 3.946 4.057 -0.111 RESID 84 (T): CA 65.316 65.316 66.698 -1.382 RESID 84 (T): CB 69.273 69.273 68.428 0.845 RESID 84 (T): H 8.305 8.305 7.920 0.385 RESID 85 (R): N 121.457 121.457 121.734 -0.277 RESID 85 (R): HA 4.057 4.057 3.995 0.062 RESID 85 (R): CA 58.905 58.905 59.415 -0.510 RESID 85 (R): CB 30.805 30.805 29.168 1.637 RESID 85 (R): H 7.949 7.949 8.270 -0.321 RESID 86 (V): N 117.232 117.232 119.992 -2.760 RESID 86 (V): HA 3.797 3.797 3.763 0.034 RESID 86 (V): CA 64.264 64.264 65.981 -1.717 RESID 86 (V): CB 31.707 31.707 31.157 0.551 RESID 86 (V): H 7.962 7.962 7.837 0.125 RESID 87 (L): N 120.870 120.870 122.109 -1.239 RESID 87 (L): HA 4.158 4.158 3.987 0.171 RESID 87 (L): CA 56.056 56.056 58.189 -2.133 RESID 87 (L): CB 41.733 41.733 41.261 0.472 RESID 87 (L): H 7.463 7.463 7.395 0.068 RESID 88 (K): N 118.925 118.925 117.506 1.419 RESID 88 (K): HA 4.168 4.168 4.142 0.026 RESID 88 (K): CA 56.689 56.689 57.774 -1.085 RESID 88 (K): CB 32.122 32.122 32.759 -0.637 RESID 88 (K): H 7.602 7.602 8.166 -0.564 RESID 89 (I): N 120.845 120.845 119.064 1.781 RESID 89 (I): HA 4.049 4.049 3.899 0.150 RESID 89 (I): CA 61.867 61.867 62.952 -1.085 RESID 89 (I): CB 38.660 38.660 38.555 0.105 RESID 89 (I): H 7.882 7.882 7.745 0.137 N HA C CA CB H RESID 3 (E): 0.463 0.104 ----- -0.234 0.601 -0.677 RESID 4 (Y): 3.291 0.556 ----- 0.423 0.680 0.211 RESID 5 (G): -0.497 ----- ----- -0.414 ----- 0.328 RESID 6 (T): 0.608 -0.122 ----- 0.239 -0.158 0.345 RESID 7 (L): 0.683 0.480 ----- 0.170 -1.009 -0.489 RESID 8 (L): -2.621 -0.068 ----- 0.130 0.047 -0.294 RESID 9 (Q): 1.172 -0.060 ----- -0.408 0.770 -0.000 RESID 10 (D): 2.048 -0.027 ----- 0.090 -0.683 0.506 RESID 11 (L): 1.647 -0.297 ----- 0.391 2.243 1.147 RESID 12 (T): -1.299 -0.178 ----- 1.971 0.371 0.227 RESID 13 (N): 1.543 0.010 ----- -0.695 -0.145 -0.125 RESID 14 (N): 1.166 0.119 ----- -0.350 1.966 0.255 RESID 15 (I): -0.981 0.580 ----- 0.269 4.702 -0.419 RESID 16 (T): -0.304 0.008 ----- 0.995 -0.461 0.547 RESID 17 (L): -3.131 0.040 ----- -0.310 -0.047 -0.257 RESID 18 (E): 0.839 -0.064 ----- 0.246 0.276 -0.307 RESID 19 (D): 0.754 -0.177 ----- -0.982 0.629 -0.474 RESID 20 (L): 0.907 -0.252 ----- -1.290 -0.379 0.187 RESID 21 (E): -0.976 0.015 ----- -0.485 0.134 -0.277 RESID 22 (Q): -1.138 -0.052 ----- -0.241 -0.332 -0.327 RESID 23 (L): 0.775 -0.098 ----- -0.050 -1.563 -0.110 RESID 24 (K): -2.725 -0.076 ----- 1.948 0.303 -0.065 RESID 25 (S): 0.713 -0.039 ----- 0.034 -0.178 -0.116 RESID 26 (A): -1.097 0.046 ----- -0.591 0.287 -0.162 RESID 27 (C): -2.782 0.234 ----- -0.325 2.451 -0.895 RESID 28 (K): -2.371 -0.011 ----- -1.349 -0.423 0.038 RESID 29 (E): 1.821 -0.018 ----- -0.284 -0.777 0.047 RESID 30 (D): -0.631 -0.131 ----- 0.054 -0.408 0.459 RESID 31 (I): -4.984 -0.324 ----- 1.077 -1.404 -1.036 RESID 32 (P): ----- -0.187 ----- 0.217 -0.104 ----- RESID 33 (S): 1.146 0.224 ----- -1.257 -0.035 -0.113 RESID 34 (E): 1.780 0.126 ----- -0.974 -0.689 0.631 RESID 35 (K): 0.029 0.336 ----- -2.190 0.839 -0.121 RESID 36 (S): -0.872 -0.434 ----- 0.142 0.063 -0.727 RESID 37 (E): -2.999 -0.084 ----- -0.623 0.005 0.532 RESID 38 (E): -1.327 -0.115 ----- 0.574 1.067 -0.494 RESID 39 (I): -2.315 -0.173 ----- -0.009 1.344 0.250 RESID 40 (T): -1.636 0.100 ----- -1.490 0.598 0.516 RESID 41 (T): -4.325 0.054 ----- -2.001 2.717 -0.230 RESID 42 (G): -2.830 ----- ----- 0.126 ----- 0.169 RESID 43 (S): -2.674 -0.072 ----- -0.293 -0.428 -0.079 RESID 44 (A): -0.983 0.138 ----- -0.629 0.929 -0.070 RESID 45 (W): 2.544 -0.167 ----- 1.083 -1.678 0.155 RESID 46 (F): -2.061 0.273 ----- -0.236 -0.188 0.249 RESID 47 (S): -2.444 -0.100 ----- 0.104 0.057 -0.578 RESID 48 (F): 0.098 0.084 ----- 0.729 0.174 -0.035 RESID 49 (L): -0.006 0.212 ----- 0.292 0.265 -0.175 RESID 50 (E): 2.460 0.392 ----- 0.178 1.232 -0.016 RESID 51 (S): 2.272 -0.079 ----- -0.127 -0.742 0.732 RESID 52 (H): -0.205 -0.131 ----- 2.547 -2.692 -0.112 RESID 53 (N): -6.642 -0.069 ----- 1.782 -1.594 -0.791 RESID 54 (K): -5.855 -0.061 ----- 0.022 1.265 0.436 RESID 55 (L): 0.859 0.104 ----- 0.145 2.774 -0.390 RESID 56 (D): -6.585 -0.293 ----- -0.737 -0.411 -0.348 RESID 57 (K): -3.696 -0.839 ----- -0.770 -0.907 -0.668 RESID 58 (D): 1.934 0.577 ----- -0.675 2.021 0.127 RESID 59 (N): 1.219 0.172 ----- -0.859 -0.058 -0.284 RESID 60 (L): 4.067 -0.431 ----- -2.412 -0.319 0.577 RESID 61 (S): -3.081 0.019 ----- 0.096 -0.010 -0.492 RESID 62 (Y): 4.239 0.008 ----- 1.194 0.392 0.482 RESID 63 (I): -4.983 -0.150 ----- 0.967 -0.844 -0.175 RESID 64 (E): -0.778 -0.403 ----- 0.734 0.583 -0.613 RESID 65 (H): -1.481 0.153 ----- -0.542 -1.002 -0.234 RESID 66 (I): -0.581 -0.036 ----- -1.835 -1.156 0.496 RESID 67 (F): 4.734 0.314 ----- -3.360 -0.990 0.799 RESID 68 (E): 0.702 0.040 ----- 0.965 -0.120 0.818 RESID 69 (I): 4.346 0.148 ----- 1.061 -0.405 0.563 RESID 70 (S): -0.824 0.062 ----- 1.061 -0.820 0.040 RESID 71 (R): -10.724 -0.394 ----- 0.330 -1.412 -0.979 RESID 72 (R): -5.191 0.264 ----- -4.444 -1.823 -0.333 RESID 73 (P): ----- -0.215 ----- 0.548 -0.512 ----- RESID 74 (D): -0.331 -0.288 ----- -1.256 -1.973 0.430 RESID 75 (L): 0.975 -0.002 ----- -0.985 -2.500 -0.304 RESID 76 (L): -1.410 0.088 ----- -0.042 1.016 0.274 RESID 77 (T): -1.362 -0.018 ----- -0.118 0.329 0.198 RESID 78 (M): -0.842 -0.003 ----- 1.789 1.286 -0.600 RESID 79 (V): 0.148 -0.106 ----- 0.277 0.651 -0.159 RESID 80 (V): 0.048 -0.262 ----- 1.071 1.083 -0.111 RESID 81 (D): 1.704 0.004 ----- 0.340 -0.388 0.146 RESID 82 (Y): 0.356 0.072 ----- 0.032 0.096 -0.350 RESID 83 (R): 1.014 0.006 ----- 0.739 0.803 0.384 RESID 84 (T): -2.855 -0.111 ----- -1.382 0.845 0.385 RESID 85 (R): -0.277 0.062 ----- -0.510 1.637 -0.321 RESID 86 (V): -2.760 0.034 ----- -1.717 0.551 0.125 RESID 87 (L): -1.239 0.171 ----- -2.133 0.472 0.068 RESID 88 (K): 1.419 0.026 ----- -1.085 -0.637 -0.564 RESID 89 (I): 1.781 0.150 ----- -1.085 0.105 0.137 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 86 Average Difference: 0.612 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 86 Average Difference: 0.007 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 88 Average Difference: 0.194 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 86 Average Difference: -0.100 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 86 Average Difference: 0.029 +/- 0.438 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.455 -0.071 RESID 2 (A): HA 4.199 4.199 4.208 -0.009 RESID 2 (A): CA 54.652 54.652 55.019 -0.367 RESID 2 (A): CB 18.385 18.385 17.845 0.541 RESID 2 (A): H 8.326 8.326 8.449 -0.123 RESID 3 (E): N 118.800 118.800 117.929 0.871 RESID 3 (E): HA 4.198 4.198 4.125 0.073 RESID 3 (E): CA 59.404 59.404 59.538 -0.134 RESID 3 (E): CB 29.556 29.556 29.130 0.426 RESID 3 (E): H 8.411 8.411 9.099 -0.688 RESID 4 (Y): N 123.838 123.838 120.706 3.132 RESID 4 (Y): HA 4.004 4.004 3.648 0.356 RESID 4 (Y): CA 60.632 60.632 60.400 0.232 RESID 4 (Y): CB 38.402 38.402 37.763 0.639 RESID 4 (Y): H 8.448 8.448 8.420 0.028 RESID 5 (G): N 105.816 105.816 106.264 -0.448 RESID 5 (G): CA 47.142 47.142 47.432 -0.290 RESID 5 (G): H 8.250 8.250 8.322 -0.072 RESID 6 (T): N 119.523 119.523 119.521 0.002 RESID 6 (T): HA 3.802 3.802 4.033 -0.231 RESID 6 (T): CA 66.449 66.449 65.958 0.491 RESID 6 (T): CB 68.391 68.391 68.959 -0.568 RESID 6 (T): H 7.868 7.868 8.058 -0.190 RESID 7 (L): N 123.502 123.502 122.758 0.744 RESID 7 (L): HA 4.239 4.239 3.804 0.435 RESID 7 (L): CA 58.225 58.225 58.113 0.112 RESID 7 (L): CB 39.753 39.753 41.286 -1.534 RESID 7 (L): H 7.594 7.594 8.070 -0.476 RESID 8 (L): N 115.222 115.222 117.398 -2.176 RESID 8 (L): HA 3.273 3.273 3.358 -0.085 RESID 8 (L): CA 58.134 58.134 58.032 0.102 RESID 8 (L): CB 40.136 40.136 39.994 0.142 RESID 8 (L): H 7.654 7.654 7.796 -0.142 RESID 9 (Q): N 120.743 120.743 119.491 1.252 RESID 9 (Q): HA 3.879 3.879 3.950 -0.071 RESID 9 (Q): CA 58.776 58.776 59.167 -0.391 RESID 9 (Q): CB 28.928 28.928 28.175 0.753 RESID 9 (Q): H 7.688 7.688 7.562 0.126 RESID 10 (D): N 122.554 122.554 120.483 2.071 RESID 10 (D): HA 4.333 4.333 4.369 -0.036 RESID 10 (D): CA 57.677 57.677 57.617 0.060 RESID 10 (D): CB 39.937 39.937 40.717 -0.780 RESID 10 (D): H 8.656 8.656 8.162 0.494 RESID 11 (L): N 119.408 119.408 117.579 1.829 RESID 11 (L): HA 3.886 3.886 4.173 -0.287 RESID 11 (L): CA 58.485 58.485 58.063 0.422 RESID 11 (L): CB 43.253 43.253 40.919 2.334 RESID 11 (L): H 8.805 8.805 7.767 1.038 RESID 12 (T): N 113.945 113.945 115.491 -1.546 RESID 12 (T): HA 3.875 3.875 4.021 -0.146 RESID 12 (T): CA 67.829 67.829 66.697 1.132 RESID 12 (T): CB 68.521 68.521 68.355 0.166 RESID 12 (T): H 8.305 8.305 8.067 0.238 RESID 13 (N): N 119.138 119.138 117.239 1.899 RESID 13 (N): HA 4.590 4.590 4.596 -0.006 RESID 13 (N): CA 54.650 54.650 55.273 -0.623 RESID 13 (N): CB 38.263 38.263 38.414 -0.151 RESID 13 (N): H 8.180 8.180 8.249 -0.069 RESID 14 (N): N 117.905 117.905 116.197 1.708 RESID 14 (N): HA 4.826 4.826 4.688 0.138 RESID 14 (N): CA 53.358 53.358 53.594 -0.236 RESID 14 (N): CB 41.458 41.458 39.648 1.810 RESID 14 (N): H 7.778 7.778 7.638 0.140 RESID 15 (I): N 120.690 120.690 121.612 -0.922 RESID 15 (I): HA 4.711 4.711 4.200 0.511 RESID 15 (I): CA 60.877 60.877 60.361 0.516 RESID 15 (I): CB 41.344 41.344 36.373 4.971 RESID 15 (I): H 7.234 7.234 7.512 -0.278 RESID 16 (T): N 120.066 120.066 118.804 1.262 RESID 16 (T): HA 4.536 4.536 4.491 0.045 RESID 16 (T): CA 60.804 60.804 60.021 0.783 RESID 16 (T): CB 71.263 71.263 71.365 -0.102 RESID 16 (T): H 9.188 9.188 7.874 1.314 RESID 17 (L): N 121.043 121.043 122.298 -1.255 RESID 17 (L): HA 3.996 3.996 3.953 0.043 RESID 17 (L): CA 58.693 58.693 58.896 -0.203 RESID 17 (L): CB 41.327 41.327 40.741 0.586 RESID 17 (L): H 8.662 8.662 8.847 -0.185 RESID 18 (E): N 118.968 118.968 119.051 -0.083 RESID 18 (E): HA 3.947 3.947 3.996 -0.049 RESID 18 (E): CA 59.986 59.986 59.534 0.452 RESID 18 (E): CB 29.148 29.148 28.905 0.243 RESID 18 (E): H 8.374 8.374 8.568 -0.194 RESID 19 (D): N 121.542 121.542 121.273 0.269 RESID 19 (D): HA 4.143 4.143 4.369 -0.226 RESID 19 (D): CA 56.591 56.591 57.276 -0.685 RESID 19 (D): CB 41.312 41.312 40.269 1.043 RESID 19 (D): H 7.857 7.857 8.578 -0.721 RESID 20 (L): N 120.904 120.904 120.136 0.768 RESID 20 (L): HA 3.417 3.417 3.618 -0.201 RESID 20 (L): CA 56.914 56.914 58.339 -1.425 RESID 20 (L): CB 41.102 41.102 41.599 -0.497 RESID 20 (L): H 8.412 8.412 8.441 -0.029 RESID 21 (E): N 117.187 117.187 118.604 -1.417 RESID 21 (E): HA 3.798 3.798 3.773 0.025 RESID 21 (E): CA 59.271 59.271 59.703 -0.432 RESID 21 (E): CB 28.917 28.917 29.143 -0.226 RESID 21 (E): H 7.462 7.462 8.333 -0.871 RESID 22 (Q): N 118.617 118.617 120.137 -1.520 RESID 22 (Q): HA 4.019 4.019 4.055 -0.036 RESID 22 (Q): CA 58.587 58.587 58.763 -0.176 RESID 22 (Q): CB 28.235 28.235 28.756 -0.521 RESID 22 (Q): H 7.135 7.135 7.930 -0.795 RESID 23 (L): N 121.325 121.325 120.319 1.006 RESID 23 (L): HA 3.705 3.705 3.804 -0.099 RESID 23 (L): CA 57.785 57.785 57.871 -0.086 RESID 23 (L): CB 39.620 39.620 41.291 -1.671 RESID 23 (L): H 7.833 7.833 8.391 -0.558 RESID 24 (K): N 116.045 116.045 118.436 -2.391 RESID 24 (K): HA 3.650 3.650 3.659 -0.009 RESID 24 (K): CA 60.545 60.545 59.659 0.886 RESID 24 (K): CB 31.812 31.812 31.977 -0.165 RESID 24 (K): H 8.307 8.307 8.359 -0.052 RESID 25 (S): N 116.071 116.071 115.420 0.651 RESID 25 (S): HA 4.111 4.111 4.086 0.025 RESID 25 (S): CA 61.557 61.557 61.764 -0.207 RESID 25 (S): CB 62.565 62.565 62.650 -0.085 RESID 25 (S): H 7.781 7.781 7.740 0.041 RESID 26 (A): N 123.448 123.448 123.635 -0.187 RESID 26 (A): HA 4.175 4.175 4.016 0.159 RESID 26 (A): CA 54.249 54.249 54.767 -0.518 RESID 26 (A): CB 18.713 18.713 18.387 0.326 RESID 26 (A): H 7.735 7.735 7.790 -0.055 RESID 27 (C): N 113.480 113.480 116.688 -3.208 RESID 27 (C): HA 4.631 4.631 4.329 0.302 RESID 27 (C): CA 59.381 59.381 60.650 -1.269 RESID 27 (C): CB 28.634 28.634 26.849 1.785 RESID 27 (C): H 7.390 7.390 8.399 -1.009 RESID 28 (K): N 118.354 118.354 121.175 -2.821 RESID 28 (K): HA 3.945 3.945 4.004 -0.059 RESID 28 (K): CA 58.420 58.420 59.245 -0.825 RESID 28 (K): CB 31.547 31.547 31.407 0.140 RESID 28 (K): H 7.634 7.634 7.774 -0.140 RESID 29 (E): N 118.875 118.875 117.799 1.076 RESID 29 (E): HA 4.157 4.157 4.201 -0.044 RESID 29 (E): CA 58.240 58.240 58.249 -0.009 RESID 29 (E): CB 28.864 28.864 29.659 -0.795 RESID 29 (E): H 8.552 8.552 8.442 0.110 RESID 30 (D): N 117.610 117.610 118.352 -0.742 RESID 30 (D): HA 4.588 4.588 4.754 -0.166 RESID 30 (D): CA 55.883 55.883 55.226 0.657 RESID 30 (D): CB 41.527 41.527 42.094 -0.567 RESID 30 (D): H 7.962 7.962 7.776 0.186 RESID 31 (I): N 116.930 116.930 122.660 -5.730 RESID 31 (I): HA 4.367 4.367 4.674 -0.307 RESID 31 (I): CA 58.033 58.033 57.351 0.682 RESID 31 (I): CB 38.769 38.769 39.847 -1.078 RESID 31 (I): H 7.317 7.317 8.422 -1.105 RESID 32 (P): HA 4.461 4.461 4.597 -0.136 RESID 32 (P): CA 62.845 62.845 63.073 -0.228 RESID 32 (P): CB 32.514 32.514 32.346 0.168 RESID 33 (S): N 119.808 119.808 119.577 0.231 RESID 33 (S): HA 4.141 4.141 3.936 0.205 RESID 33 (S): CA 61.125 61.125 61.892 -0.767 RESID 33 (S): CB 63.000 63.000 63.047 -0.047 RESID 33 (S): H 8.778 8.778 8.933 -0.155 RESID 34 (E): N 120.906 120.906 119.090 1.816 RESID 34 (E): HA 4.205 4.205 4.064 0.141 RESID 34 (E): CA 58.700 58.700 59.747 -1.047 RESID 34 (E): CB 28.712 28.712 29.365 -0.653 RESID 34 (E): H 9.336 9.336 8.672 0.664 RESID 35 (K): N 117.698 117.698 117.561 0.137 RESID 35 (K): HA 4.347 4.347 3.986 0.361 RESID 35 (K): CA 55.460 55.460 57.750 -2.290 RESID 35 (K): CB 32.257 32.257 31.594 0.663 RESID 35 (K): H 7.659 7.659 7.806 -0.147 RESID 36 (S): N 114.472 114.472 115.319 -0.847 RESID 36 (S): HA 3.652 3.652 4.029 -0.377 RESID 36 (S): CA 61.450 61.450 61.584 -0.134 RESID 36 (S): CB 62.820 62.820 62.909 -0.089 RESID 36 (S): H 7.732 7.732 8.559 -0.827 RESID 37 (E): N 118.258 118.258 121.237 -2.979 RESID 37 (E): HA 3.970 3.970 4.100 -0.130 RESID 37 (E): CA 58.113 58.113 58.706 -0.593 RESID 37 (E): CB 29.544 29.544 29.211 0.333 RESID 37 (E): H 8.187 8.187 7.758 0.429 RESID 38 (E): N 115.652 115.652 117.192 -1.540 RESID 38 (E): HA 4.196 4.196 4.332 -0.136 RESID 38 (E): CA 56.494 56.494 55.924 0.570 RESID 38 (E): CB 30.102 30.102 29.089 1.013 RESID 38 (E): H 7.472 7.472 7.824 -0.352 RESID 39 (I): N 121.367 121.367 123.829 -2.462 RESID 39 (I): HA 3.985 3.985 4.095 -0.110 RESID 39 (I): CA 60.919 60.919 61.094 -0.175 RESID 39 (I): CB 37.404 37.404 35.844 1.560 RESID 39 (I): H 7.504 7.504 7.241 0.263 RESID 40 (T): N 115.102 115.102 115.484 -0.382 RESID 40 (T): HA 4.459 4.459 4.285 0.174 RESID 40 (T): CA 61.169 61.169 62.787 -1.618 RESID 40 (T): CB 69.913 69.913 69.010 0.903 RESID 40 (T): H 8.173 8.173 8.085 0.088 RESID 41 (T): N 108.664 108.664 112.343 -3.679 RESID 41 (T): HA 4.602 4.602 4.490 0.112 RESID 41 (T): CA 59.116 59.116 60.435 -1.319 RESID 41 (T): CB 73.442 73.442 70.720 2.722 RESID 41 (T): H 7.104 7.104 7.387 -0.283 RESID 42 (G): N 109.200 109.200 111.829 -2.629 RESID 42 (G): CA 47.511 47.511 47.143 0.368 RESID 42 (G): H 9.196 9.196 8.971 0.225 RESID 43 (S): N 114.564 114.564 117.306 -2.742 RESID 43 (S): HA 4.360 4.360 4.401 -0.041 RESID 43 (S): CA 61.523 61.523 61.894 -0.371 RESID 43 (S): CB 62.448 62.448 63.207 -0.759 RESID 43 (S): H 8.208 8.208 8.326 -0.118 RESID 44 (A): N 123.757 123.757 124.604 -0.847 RESID 44 (A): HA 4.281 4.281 4.208 0.073 RESID 44 (A): CA 54.526 54.526 54.954 -0.428 RESID 44 (A): CB 19.333 19.333 18.240 1.093 RESID 44 (A): H 7.964 7.964 8.073 -0.109 RESID 45 (W): N 122.904 122.904 120.443 2.461 RESID 45 (W): HA 4.228 4.228 4.380 -0.152 RESID 45 (W): CA 61.630 61.630 60.371 1.259 RESID 45 (W): CB 27.524 27.524 29.189 -1.665 RESID 45 (W): H 8.001 8.001 7.719 0.282 RESID 46 (F): N 116.699 116.699 118.451 -1.752 RESID 46 (F): HA 3.886 3.886 3.630 0.256 RESID 46 (F): CA 61.692 61.692 61.940 -0.247 RESID 46 (F): CB 37.845 37.845 38.014 -0.169 RESID 46 (F): H 8.250 8.250 8.028 0.222 RESID 47 (S): N 113.740 113.740 115.475 -1.735 RESID 47 (S): HA 4.419 4.419 4.198 0.221 RESID 47 (S): CA 61.723 61.723 61.706 0.017 RESID 47 (S): CB 62.769 62.769 62.528 0.241 RESID 47 (S): H 8.331 8.331 8.913 -0.582 RESID 48 (F): N 124.310 124.310 124.177 0.133 RESID 48 (F): HA 4.252 4.252 4.203 0.049 RESID 48 (F): CA 61.787 61.787 61.152 0.635 RESID 48 (F): CB 38.931 38.931 38.881 0.050 RESID 48 (F): H 8.175 8.175 8.190 -0.015 RESID 49 (L): N 120.565 120.565 120.444 0.121 RESID 49 (L): HA 3.522 3.522 3.433 0.089 RESID 49 (L): CA 58.233 58.233 58.127 0.106 RESID 49 (L): CB 41.525 41.525 41.390 0.135 RESID 49 (L): H 8.212 8.212 8.498 -0.286 RESID 50 (E): N 120.639 120.639 117.517 3.122 RESID 50 (E): HA 4.576 4.576 4.240 0.336 RESID 50 (E): CA 59.176 59.176 58.807 0.369 RESID 50 (E): CB 30.624 30.624 29.517 1.107 RESID 50 (E): H 8.702 8.702 8.667 0.035 RESID 51 (S): N 116.044 116.044 113.062 2.982 RESID 51 (S): HA 4.178 4.178 4.284 -0.106 RESID 51 (S): CA 60.575 60.575 60.447 0.128 RESID 51 (S): CB 62.881 62.881 63.639 -0.758 RESID 51 (S): H 8.272 8.272 7.662 0.610 RESID 52 (H): N 118.134 118.134 117.770 0.364 RESID 52 (H): HA 4.404 4.404 4.600 -0.196 RESID 52 (H): CA 56.417 56.417 53.649 2.768 RESID 52 (H): CB 28.420 28.420 31.249 -2.829 RESID 52 (H): H 7.217 7.217 7.464 -0.247 RESID 53 (N): N 113.597 113.597 118.450 -4.853 RESID 53 (N): HA 4.510 4.510 4.627 -0.117 RESID 53 (N): CA 54.805 54.805 53.513 1.292 RESID 53 (N): CB 36.763 36.763 37.107 -0.344 RESID 53 (N): H 7.893 7.893 8.780 -0.887 RESID 54 (K): N 113.123 113.123 118.655 -5.532 RESID 54 (K): HA 4.235 4.235 4.206 0.029 RESID 54 (K): CA 54.263 54.263 55.578 -1.315 RESID 54 (K): CB 33.545 33.545 32.909 0.636 RESID 54 (K): H 8.082 8.082 7.567 0.515 RESID 55 (L): N 120.215 120.215 119.797 0.418 RESID 55 (L): HA 4.655 4.655 4.507 0.148 RESID 55 (L): CA 55.267 55.267 54.951 0.316 RESID 55 (L): CB 46.377 46.377 43.904 2.473 RESID 55 (L): H 6.882 6.882 7.301 -0.419 RESID 56 (D): N 120.831 120.831 127.800 -6.969 RESID 56 (D): HA 4.392 4.392 4.691 -0.299 RESID 56 (D): CA 53.666 53.666 54.475 -0.809 RESID 56 (D): CB 42.315 42.315 42.934 -0.619 RESID 56 (D): H 8.078 8.078 8.590 -0.512 RESID 57 (K): N 115.203 115.203 119.018 -3.815 RESID 57 (K): HA 3.365 3.365 4.214 -0.849 RESID 57 (K): CA 58.652 58.652 59.113 -0.461 RESID 57 (K): CB 31.318 31.318 32.090 -0.772 RESID 57 (K): H 7.958 7.958 8.668 -0.710 RESID 58 (D): N 118.074 118.074 116.680 1.394 RESID 58 (D): HA 4.957 4.957 4.405 0.552 RESID 58 (D): CA 54.283 54.283 54.779 -0.496 RESID 58 (D): CB 43.059 43.059 41.048 2.011 RESID 58 (D): H 8.336 8.336 8.147 0.189 RESID 59 (N): N 119.835 119.835 118.630 1.205 RESID 59 (N): HA 4.960 4.960 4.688 0.272 RESID 59 (N): CA 52.729 52.729 53.223 -0.494 RESID 59 (N): CB 38.877 38.877 38.803 0.074 RESID 59 (N): H 7.850 7.850 8.100 -0.250 RESID 60 (L): N 125.541 125.541 120.907 4.634 RESID 60 (L): HA 4.560 4.560 4.972 -0.412 RESID 60 (L): CA 54.248 54.248 56.873 -2.625 RESID 60 (L): CB 42.190 42.190 42.723 -0.533 RESID 60 (L): H 8.995 8.995 8.405 0.590 RESID 61 (S): N 114.344 114.344 118.003 -3.659 RESID 61 (S): HA 4.159 4.159 4.387 -0.228 RESID 61 (S): CA 62.002 62.002 61.929 0.072 RESID 61 (S): CB 62.987 62.987 62.641 0.346 RESID 61 (S): H 7.880 7.880 8.329 -0.449 RESID 62 (Y): N 125.087 125.087 122.216 2.871 RESID 62 (Y): HA 4.299 4.299 4.196 0.103 RESID 62 (Y): CA 62.205 62.205 61.523 0.682 RESID 62 (Y): CB 38.925 38.925 38.352 0.573 RESID 62 (Y): H 8.765 8.765 8.290 0.475 RESID 63 (I): N 111.338 111.338 115.950 -4.612 RESID 63 (I): HA 3.642 3.642 3.685 -0.043 RESID 63 (I): CA 65.118 65.118 63.985 1.133 RESID 63 (I): CB 37.383 37.383 38.100 -0.717 RESID 63 (I): H 7.631 7.631 7.841 -0.210 RESID 64 (E): N 121.049 121.049 122.102 -1.053 RESID 64 (E): HA 3.725 3.725 4.072 -0.347 RESID 64 (E): CA 60.895 60.895 60.155 0.740 RESID 64 (E): CB 30.238 30.238 29.602 0.635 RESID 64 (E): H 7.987 7.987 8.415 -0.428 RESID 65 (H): N 117.657 117.657 119.153 -1.496 RESID 65 (H): HA 4.438 4.438 4.254 0.184 RESID 65 (H): CA 59.022 59.022 59.447 -0.425 RESID 65 (H): CB 28.587 28.587 29.640 -1.053 RESID 65 (H): H 7.513 7.513 7.901 -0.388 RESID 66 (I): N 118.281 118.281 118.865 -0.584 RESID 66 (I): HA 3.427 3.427 3.450 -0.023 RESID 66 (I): CA 61.738 61.738 63.555 -1.817 RESID 66 (I): CB 35.086 35.086 36.117 -1.032 RESID 66 (I): H 7.924 7.924 7.461 0.463 RESID 67 (F): N 121.084 121.084 116.947 4.137 RESID 67 (F): HA 4.466 4.466 4.451 0.015 RESID 67 (F): CA 57.682 57.682 59.987 -2.305 RESID 67 (F): CB 36.678 36.678 38.004 -1.326 RESID 67 (F): H 8.737 8.737 7.995 0.742 RESID 68 (E): N 120.739 120.739 119.853 0.886 RESID 68 (E): HA 4.086 4.086 4.085 0.001 RESID 68 (E): CA 60.100 60.100 58.950 1.150 RESID 68 (E): CB 29.735 29.735 30.079 -0.344 RESID 68 (E): H 8.228 8.228 7.664 0.564 RESID 69 (I): N 117.535 117.535 113.595 3.940 RESID 69 (I): HA 4.040 4.040 3.887 0.153 RESID 69 (I): CA 64.231 64.231 62.967 1.264 RESID 69 (I): CB 37.627 37.627 38.009 -0.382 RESID 69 (I): H 8.393 8.393 7.970 0.423 RESID 70 (S): N 115.058 115.058 116.291 -1.233 RESID 70 (S): HA 4.419 4.419 4.433 -0.014 RESID 70 (S): CA 58.502 58.502 57.669 0.833 RESID 70 (S): CB 63.029 63.029 64.817 -1.788 RESID 70 (S): H 7.857 7.857 7.949 -0.092 RESID 71 (R): N 115.621 115.621 122.409 -6.788 RESID 71 (R): HA 3.902 3.902 4.273 -0.371 RESID 71 (R): CA 56.452 56.452 56.100 0.352 RESID 71 (R): CB 26.350 26.350 27.703 -1.353 RESID 71 (R): H 7.753 7.753 8.578 -0.825 RESID 72 (R): N 115.226 115.226 118.862 -3.636 RESID 72 (R): HA 5.074 5.074 4.944 0.130 RESID 72 (R): CA 49.613 49.613 53.992 -4.379 RESID 72 (R): CB 28.562 28.562 30.949 -2.387 RESID 72 (R): H 8.006 8.006 8.386 -0.380 RESID 73 (P): HA 4.337 4.337 4.492 -0.155 RESID 73 (P): CA 64.698 64.698 64.736 -0.038 RESID 73 (P): CB 31.329 31.329 31.791 -0.462 RESID 74 (D): N 118.600 118.600 119.983 -1.383 RESID 74 (D): HA 4.180 4.180 4.386 -0.206 RESID 74 (D): CA 55.990 55.990 57.765 -1.775 RESID 74 (D): CB 38.035 38.035 39.998 -1.963 RESID 74 (D): H 9.152 9.152 8.617 0.535 RESID 75 (L): N 120.762 120.762 119.463 1.299 RESID 75 (L): HA 3.907 3.907 3.953 -0.046 RESID 75 (L): CA 56.362 56.362 57.097 -0.735 RESID 75 (L): CB 38.639 38.639 41.155 -2.516 RESID 75 (L): H 7.044 7.044 7.329 -0.285 RESID 76 (L): N 118.917 118.917 120.533 -1.616 RESID 76 (L): HA 4.118 4.118 4.047 0.071 RESID 76 (L): CA 58.853 58.853 58.789 0.064 RESID 76 (L): CB 42.606 42.606 41.477 1.129 RESID 76 (L): H 7.850 7.850 7.843 0.007 RESID 77 (T): N 114.574 114.574 115.347 -0.773 RESID 77 (T): HA 3.830 3.830 3.941 -0.111 RESID 77 (T): CA 66.882 66.882 67.310 -0.428 RESID 77 (T): CB 68.991 68.991 68.437 0.554 RESID 77 (T): H 8.287 8.287 8.302 -0.015 RESID 78 (M): N 118.873 118.873 118.304 0.569 RESID 78 (M): HA 4.155 4.155 4.309 -0.154 RESID 78 (M): CA 59.838 59.838 58.321 1.517 RESID 78 (M): CB 32.697 32.697 31.284 1.413 RESID 78 (M): H 7.032 7.032 7.541 -0.509 RESID 79 (V): N 120.046 120.046 119.990 0.056 RESID 79 (V): HA 3.721 3.721 3.770 -0.049 RESID 79 (V): CA 66.981 66.981 66.602 0.379 RESID 79 (V): CB 32.032 32.032 31.635 0.397 RESID 79 (V): H 7.633 7.633 7.554 0.079 RESID 80 (V): N 121.510 121.510 120.584 0.926 RESID 80 (V): HA 3.541 3.541 3.647 -0.106 RESID 80 (V): CA 67.105 67.105 67.412 -0.307 RESID 80 (V): CB 31.847 31.847 31.371 0.476 RESID 80 (V): H 8.601 8.601 8.489 0.112 RESID 81 (D): N 121.760 121.760 119.684 2.076 RESID 81 (D): HA 4.353 4.353 4.326 0.027 RESID 81 (D): CA 57.676 57.676 57.315 0.361 RESID 81 (D): CB 40.571 40.571 40.985 -0.414 RESID 81 (D): H 8.677 8.677 8.502 0.175 RESID 82 (Y): N 121.025 121.025 120.890 0.135 RESID 82 (Y): HA 4.187 4.187 4.106 0.081 RESID 82 (Y): CA 61.503 61.503 61.710 -0.207 RESID 82 (Y): CB 38.623 38.623 38.558 0.065 RESID 82 (Y): H 7.608 7.608 8.096 -0.488 RESID 83 (R): N 119.379 119.379 118.645 0.734 RESID 83 (R): HA 3.671 3.671 3.766 -0.095 RESID 83 (R): CA 59.877 59.877 59.441 0.436 RESID 83 (R): CB 30.378 30.378 29.614 0.764 RESID 83 (R): H 8.596 8.596 8.379 0.217 RESID 84 (T): N 113.330 113.330 116.165 -2.835 RESID 84 (T): HA 3.946 3.946 4.096 -0.150 RESID 84 (T): CA 65.316 65.316 66.422 -1.106 RESID 84 (T): CB 69.273 69.273 68.622 0.651 RESID 84 (T): H 8.305 8.305 7.846 0.459 RESID 85 (R): N 121.457 121.457 122.273 -0.816 RESID 85 (R): HA 4.057 4.057 4.064 -0.007 RESID 85 (R): CA 58.905 58.905 58.981 -0.076 RESID 85 (R): CB 30.805 30.805 28.552 2.253 RESID 85 (R): H 7.949 7.949 8.520 -0.571 RESID 86 (V): N 117.232 117.232 119.639 -2.407 RESID 86 (V): HA 3.797 3.797 3.769 0.028 RESID 86 (V): CA 64.264 64.264 65.030 -0.766 RESID 86 (V): CB 31.707 31.707 30.515 1.192 RESID 86 (V): H 7.962 7.962 8.153 -0.191 RESID 87 (L): N 120.870 120.870 122.239 -1.369 RESID 87 (L): HA 4.158 4.158 4.005 0.153 RESID 87 (L): CA 56.056 56.056 58.105 -2.049 RESID 87 (L): CB 41.733 41.733 41.736 -0.002 RESID 87 (L): H 7.463 7.463 7.339 0.124 RESID 88 (K): N 118.925 118.925 118.421 0.504 RESID 88 (K): HA 4.168 4.168 4.127 0.041 RESID 88 (K): CA 56.689 56.689 58.267 -1.578 RESID 88 (K): CB 32.122 32.122 32.690 -0.568 RESID 88 (K): H 7.602 7.602 8.338 -0.736 RESID 89 (I): N 120.845 120.845 119.263 1.582 RESID 89 (I): HA 4.049 4.049 3.879 0.170 RESID 89 (I): CA 61.867 61.867 62.864 -0.997 RESID 89 (I): CB 38.660 38.660 38.541 0.119 RESID 89 (I): H 7.882 7.882 7.823 0.059 N HA C CA CB H RESID 3 (E): 0.871 0.073 ----- -0.134 0.426 -0.688 RESID 4 (Y): 3.132 0.356 ----- 0.232 0.639 0.028 RESID 5 (G): -0.448 ----- ----- -0.290 ----- -0.072 RESID 6 (T): 0.002 -0.231 ----- 0.491 -0.568 -0.190 RESID 7 (L): 0.744 0.435 ----- 0.112 -1.534 -0.476 RESID 8 (L): -2.176 -0.085 ----- 0.102 0.142 -0.142 RESID 9 (Q): 1.252 -0.071 ----- -0.391 0.753 0.126 RESID 10 (D): 2.071 -0.036 ----- 0.060 -0.780 0.494 RESID 11 (L): 1.829 -0.287 ----- 0.422 2.334 1.038 RESID 12 (T): -1.546 -0.146 ----- 1.132 0.166 0.238 RESID 13 (N): 1.899 -0.006 ----- -0.623 -0.151 -0.069 RESID 14 (N): 1.708 0.138 ----- -0.236 1.810 0.140 RESID 15 (I): -0.922 0.511 ----- 0.516 4.971 -0.278 RESID 16 (T): 1.262 0.045 ----- 0.783 -0.102 1.314 RESID 17 (L): -1.255 0.043 ----- -0.203 0.586 -0.185 RESID 18 (E): -0.083 -0.049 ----- 0.452 0.243 -0.194 RESID 19 (D): 0.269 -0.226 ----- -0.685 1.043 -0.721 RESID 20 (L): 0.768 -0.201 ----- -1.425 -0.497 -0.029 RESID 21 (E): -1.417 0.025 ----- -0.432 -0.226 -0.871 RESID 22 (Q): -1.520 -0.036 ----- -0.176 -0.521 -0.795 RESID 23 (L): 1.006 -0.099 ----- -0.086 -1.671 -0.558 RESID 24 (K): -2.391 -0.009 ----- 0.886 -0.165 -0.052 RESID 25 (S): 0.651 0.025 ----- -0.207 -0.085 0.041 RESID 26 (A): -0.187 0.159 ----- -0.518 0.326 -0.055 RESID 27 (C): -3.208 0.302 ----- -1.269 1.785 -1.009 RESID 28 (K): -2.821 -0.059 ----- -0.825 0.140 -0.140 RESID 29 (E): 1.076 -0.044 ----- -0.009 -0.795 0.110 RESID 30 (D): -0.742 -0.166 ----- 0.657 -0.567 0.186 RESID 31 (I): -5.730 -0.307 ----- 0.682 -1.078 -1.105 RESID 32 (P): ----- -0.136 ----- -0.228 0.168 ----- RESID 33 (S): 0.231 0.205 ----- -0.767 -0.047 -0.155 RESID 34 (E): 1.816 0.141 ----- -1.047 -0.653 0.664 RESID 35 (K): 0.137 0.361 ----- -2.290 0.663 -0.147 RESID 36 (S): -0.847 -0.377 ----- -0.134 -0.089 -0.827 RESID 37 (E): -2.979 -0.130 ----- -0.593 0.333 0.429 RESID 38 (E): -1.540 -0.136 ----- 0.570 1.013 -0.352 RESID 39 (I): -2.462 -0.110 ----- -0.175 1.560 0.263 RESID 40 (T): -0.382 0.174 ----- -1.618 0.903 0.088 RESID 41 (T): -3.679 0.112 ----- -1.319 2.722 -0.283 RESID 42 (G): -2.629 ----- ----- 0.368 ----- 0.225 RESID 43 (S): -2.742 -0.041 ----- -0.371 -0.759 -0.118 RESID 44 (A): -0.847 0.073 ----- -0.428 1.093 -0.109 RESID 45 (W): 2.461 -0.152 ----- 1.259 -1.665 0.282 RESID 46 (F): -1.752 0.256 ----- -0.247 -0.169 0.222 RESID 47 (S): -1.735 0.221 ----- 0.017 0.241 -0.582 RESID 48 (F): 0.133 0.049 ----- 0.635 0.050 -0.015 RESID 49 (L): 0.121 0.089 ----- 0.106 0.135 -0.286 RESID 50 (E): 3.122 0.336 ----- 0.369 1.107 0.035 RESID 51 (S): 2.982 -0.106 ----- 0.128 -0.758 0.610 RESID 52 (H): 0.364 -0.196 ----- 2.768 -2.829 -0.247 RESID 53 (N): -4.853 -0.117 ----- 1.292 -0.344 -0.887 RESID 54 (K): -5.532 0.029 ----- -1.315 0.636 0.515 RESID 55 (L): 0.418 0.148 ----- 0.316 2.473 -0.419 RESID 56 (D): -6.969 -0.299 ----- -0.809 -0.619 -0.512 RESID 57 (K): -3.815 -0.849 ----- -0.461 -0.772 -0.710 RESID 58 (D): 1.394 0.552 ----- -0.496 2.011 0.189 RESID 59 (N): 1.205 0.272 ----- -0.494 0.074 -0.250 RESID 60 (L): 4.634 -0.412 ----- -2.625 -0.533 0.590 RESID 61 (S): -3.659 -0.228 ----- 0.072 0.346 -0.449 RESID 62 (Y): 2.871 0.103 ----- 0.682 0.573 0.475 RESID 63 (I): -4.612 -0.043 ----- 1.133 -0.717 -0.210 RESID 64 (E): -1.053 -0.347 ----- 0.740 0.635 -0.428 RESID 65 (H): -1.496 0.184 ----- -0.425 -1.053 -0.388 RESID 66 (I): -0.584 -0.023 ----- -1.817 -1.032 0.463 RESID 67 (F): 4.137 0.015 ----- -2.305 -1.326 0.742 RESID 68 (E): 0.886 0.001 ----- 1.150 -0.344 0.564 RESID 69 (I): 3.940 0.153 ----- 1.264 -0.382 0.423 RESID 70 (S): -1.233 -0.014 ----- 0.833 -1.788 -0.092 RESID 71 (R): -6.788 -0.371 ----- 0.352 -1.353 -0.825 RESID 72 (R): -3.636 0.130 ----- -4.379 -2.387 -0.380 RESID 73 (P): ----- -0.155 ----- -0.038 -0.462 ----- RESID 74 (D): -1.383 -0.206 ----- -1.775 -1.963 0.535 RESID 75 (L): 1.299 -0.046 ----- -0.735 -2.516 -0.285 RESID 76 (L): -1.616 0.071 ----- 0.064 1.129 0.007 RESID 77 (T): -0.773 -0.111 ----- -0.428 0.554 -0.015 RESID 78 (M): 0.569 -0.154 ----- 1.517 1.413 -0.509 RESID 79 (V): 0.056 -0.049 ----- 0.379 0.397 0.079 RESID 80 (V): 0.926 -0.106 ----- -0.307 0.476 0.112 RESID 81 (D): 2.076 0.027 ----- 0.361 -0.414 0.175 RESID 82 (Y): 0.135 0.081 ----- -0.207 0.065 -0.488 RESID 83 (R): 0.734 -0.095 ----- 0.436 0.764 0.217 RESID 84 (T): -2.835 -0.150 ----- -1.106 0.651 0.459 RESID 85 (R): -0.816 -0.007 ----- -0.076 2.253 -0.571 RESID 86 (V): -2.407 0.028 ----- -0.766 1.192 -0.191 RESID 87 (L): -1.369 0.153 ----- -2.049 -0.002 0.124 RESID 88 (K): 0.504 0.041 ----- -1.578 -0.568 -0.736 RESID 89 (I): 1.582 0.170 ----- -0.997 0.119 0.059 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 86 Average Difference: 0.515 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 86 Average Difference: 0.011 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 88 Average Difference: 0.215 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 86 Average Difference: -0.086 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 86 Average Difference: 0.081 +/- 0.462 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 123.390 0.994 RESID 2 (A): HA 4.199 4.199 4.161 0.038 RESID 2 (A): CA 54.652 54.652 55.162 -0.510 RESID 2 (A): CB 18.385 18.385 17.729 0.656 RESID 2 (A): H 8.326 8.326 8.531 -0.205 RESID 3 (E): N 118.800 118.800 118.332 0.468 RESID 3 (E): HA 4.198 4.198 4.118 0.080 RESID 3 (E): CA 59.404 59.404 59.777 -0.373 RESID 3 (E): CB 29.556 29.556 28.869 0.687 RESID 3 (E): H 8.411 8.411 9.143 -0.732 RESID 4 (Y): N 123.838 123.838 120.469 3.369 RESID 4 (Y): HA 4.004 4.004 3.799 0.205 RESID 4 (Y): CA 60.632 60.632 60.280 0.352 RESID 4 (Y): CB 38.402 38.402 37.757 0.645 RESID 4 (Y): H 8.448 8.448 8.269 0.179 RESID 5 (G): N 105.816 105.816 106.262 -0.446 RESID 5 (G): CA 47.142 47.142 47.523 -0.381 RESID 5 (G): H 8.250 8.250 8.502 -0.252 RESID 6 (T): N 119.523 119.523 119.010 0.513 RESID 6 (T): HA 3.802 3.802 4.169 -0.367 RESID 6 (T): CA 66.449 66.449 65.292 1.157 RESID 6 (T): CB 68.391 68.391 68.544 -0.153 RESID 6 (T): H 7.868 7.868 8.298 -0.430 RESID 7 (L): N 123.502 123.502 123.255 0.247 RESID 7 (L): HA 4.239 4.239 3.988 0.251 RESID 7 (L): CA 58.225 58.225 57.820 0.405 RESID 7 (L): CB 39.753 39.753 40.994 -1.241 RESID 7 (L): H 7.594 7.594 8.035 -0.441 RESID 8 (L): N 115.222 115.222 117.708 -2.486 RESID 8 (L): HA 3.273 3.273 3.235 0.038 RESID 8 (L): CA 58.134 58.134 58.413 -0.279 RESID 8 (L): CB 40.136 40.136 39.948 0.188 RESID 8 (L): H 7.654 7.654 7.593 0.061 RESID 9 (Q): N 120.743 120.743 118.682 2.061 RESID 9 (Q): HA 3.879 3.879 3.941 -0.062 RESID 9 (Q): CA 58.776 58.776 59.158 -0.382 RESID 9 (Q): CB 28.928 28.928 28.031 0.897 RESID 9 (Q): H 7.688 7.688 7.526 0.162 RESID 10 (D): N 122.554 122.554 120.795 1.759 RESID 10 (D): HA 4.333 4.333 4.338 -0.005 RESID 10 (D): CA 57.677 57.677 57.338 0.339 RESID 10 (D): CB 39.937 39.937 40.296 -0.359 RESID 10 (D): H 8.656 8.656 8.148 0.508 RESID 11 (L): N 119.408 119.408 117.212 2.196 RESID 11 (L): HA 3.886 3.886 4.204 -0.318 RESID 11 (L): CA 58.485 58.485 58.105 0.380 RESID 11 (L): CB 43.253 43.253 41.045 2.208 RESID 11 (L): H 8.805 8.805 7.684 1.121 RESID 12 (T): N 113.945 113.945 115.236 -1.291 RESID 12 (T): HA 3.875 3.875 4.022 -0.147 RESID 12 (T): CA 67.829 67.829 66.536 1.293 RESID 12 (T): CB 68.521 68.521 68.334 0.188 RESID 12 (T): H 8.305 8.305 7.971 0.334 RESID 13 (N): N 119.138 119.138 117.831 1.307 RESID 13 (N): HA 4.590 4.590 4.604 -0.014 RESID 13 (N): CA 54.650 54.650 55.227 -0.577 RESID 13 (N): CB 38.263 38.263 38.419 -0.156 RESID 13 (N): H 8.180 8.180 8.277 -0.097 RESID 14 (N): N 117.905 117.905 116.087 1.818 RESID 14 (N): HA 4.826 4.826 4.684 0.142 RESID 14 (N): CA 53.358 53.358 53.410 -0.052 RESID 14 (N): CB 41.458 41.458 39.629 1.829 RESID 14 (N): H 7.778 7.778 7.673 0.105 RESID 15 (I): N 120.690 120.690 121.451 -0.761 RESID 15 (I): HA 4.711 4.711 4.047 0.664 RESID 15 (I): CA 60.877 60.877 60.145 0.732 RESID 15 (I): CB 41.344 41.344 36.609 4.735 RESID 15 (I): H 7.234 7.234 7.464 -0.230 RESID 16 (T): N 120.066 120.066 119.072 0.994 RESID 16 (T): HA 4.536 4.536 4.562 -0.026 RESID 16 (T): CA 60.804 60.804 59.934 0.870 RESID 16 (T): CB 71.263 71.263 71.477 -0.214 RESID 16 (T): H 9.188 9.188 8.096 1.092 RESID 17 (L): N 121.043 121.043 122.157 -1.114 RESID 17 (L): HA 3.996 3.996 3.920 0.076 RESID 17 (L): CA 58.693 58.693 59.076 -0.383 RESID 17 (L): CB 41.327 41.327 41.069 0.258 RESID 17 (L): H 8.662 8.662 8.840 -0.178 RESID 18 (E): N 118.968 118.968 118.675 0.293 RESID 18 (E): HA 3.947 3.947 3.840 0.107 RESID 18 (E): CA 59.986 59.986 59.611 0.375 RESID 18 (E): CB 29.148 29.148 29.286 -0.138 RESID 18 (E): H 8.374 8.374 8.677 -0.303 RESID 19 (D): N 121.542 121.542 121.191 0.351 RESID 19 (D): HA 4.143 4.143 4.311 -0.169 RESID 19 (D): CA 56.591 56.591 57.761 -1.170 RESID 19 (D): CB 41.312 41.312 40.662 0.650 RESID 19 (D): H 7.857 7.857 8.426 -0.569 RESID 20 (L): N 120.904 120.904 120.262 0.642 RESID 20 (L): HA 3.417 3.417 3.648 -0.231 RESID 20 (L): CA 56.914 56.914 58.270 -1.355 RESID 20 (L): CB 41.102 41.102 41.556 -0.454 RESID 20 (L): H 8.412 8.412 8.446 -0.034 RESID 21 (E): N 117.187 117.187 118.414 -1.227 RESID 21 (E): HA 3.798 3.798 3.825 -0.027 RESID 21 (E): CA 59.271 59.271 59.470 -0.199 RESID 21 (E): CB 28.917 28.917 28.762 0.155 RESID 21 (E): H 7.462 7.462 8.131 -0.669 RESID 22 (Q): N 118.617 118.617 120.243 -1.626 RESID 22 (Q): HA 4.019 4.019 4.061 -0.042 RESID 22 (Q): CA 58.587 58.587 58.771 -0.184 RESID 22 (Q): CB 28.235 28.235 28.653 -0.418 RESID 22 (Q): H 7.135 7.135 8.075 -0.940 RESID 23 (L): N 121.325 121.325 120.520 0.805 RESID 23 (L): HA 3.705 3.705 3.800 -0.095 RESID 23 (L): CA 57.785 57.785 57.852 -0.067 RESID 23 (L): CB 39.620 39.620 41.213 -1.593 RESID 23 (L): H 7.833 7.833 8.370 -0.537 RESID 24 (K): N 116.045 116.045 118.928 -2.883 RESID 24 (K): HA 3.650 3.650 3.714 -0.064 RESID 24 (K): CA 60.545 60.545 58.617 1.928 RESID 24 (K): CB 31.812 31.812 31.452 0.360 RESID 24 (K): H 8.307 8.307 8.367 -0.060 RESID 25 (S): N 116.071 116.071 115.245 0.826 RESID 25 (S): HA 4.111 4.111 4.152 -0.041 RESID 25 (S): CA 61.557 61.557 61.461 0.097 RESID 25 (S): CB 62.565 62.565 62.633 -0.068 RESID 25 (S): H 7.781 7.781 7.997 -0.216 RESID 26 (A): N 123.448 123.448 124.337 -0.889 RESID 26 (A): HA 4.175 4.175 4.150 0.025 RESID 26 (A): CA 54.249 54.249 54.882 -0.633 RESID 26 (A): CB 18.713 18.713 18.385 0.328 RESID 26 (A): H 7.735 7.735 7.850 -0.115 RESID 27 (C): N 113.480 113.480 116.350 -2.870 RESID 27 (C): HA 4.631 4.631 4.452 0.179 RESID 27 (C): CA 59.381 59.381 60.749 -1.368 RESID 27 (C): CB 28.634 28.634 26.361 2.273 RESID 27 (C): H 7.390 7.390 8.318 -0.928 RESID 28 (K): N 118.354 118.354 120.617 -2.263 RESID 28 (K): HA 3.945 3.945 4.021 -0.076 RESID 28 (K): CA 58.420 58.420 59.526 -1.106 RESID 28 (K): CB 31.547 31.547 32.011 -0.464 RESID 28 (K): H 7.634 7.634 7.766 -0.132 RESID 29 (E): N 118.875 118.875 116.871 2.004 RESID 29 (E): HA 4.157 4.157 4.154 0.003 RESID 29 (E): CA 58.240 58.240 58.480 -0.240 RESID 29 (E): CB 28.864 28.864 29.640 -0.776 RESID 29 (E): H 8.552 8.552 8.359 0.193 RESID 30 (D): N 117.610 117.610 117.979 -0.369 RESID 30 (D): HA 4.588 4.588 4.598 -0.010 RESID 30 (D): CA 55.883 55.883 55.520 0.363 RESID 30 (D): CB 41.527 41.527 41.913 -0.386 RESID 30 (D): H 7.962 7.962 7.609 0.353 RESID 31 (I): N 116.930 116.930 122.198 -5.268 RESID 31 (I): HA 4.367 4.367 4.685 -0.318 RESID 31 (I): CA 58.033 58.033 57.461 0.572 RESID 31 (I): CB 38.769 38.769 39.883 -1.114 RESID 31 (I): H 7.317 7.317 8.382 -1.065 RESID 32 (P): HA 4.461 4.461 4.548 -0.087 RESID 32 (P): CA 62.845 62.845 63.345 -0.500 RESID 32 (P): CB 32.514 32.514 32.304 0.210 RESID 33 (S): N 119.808 119.808 120.093 -0.285 RESID 33 (S): HA 4.141 4.141 3.893 0.248 RESID 33 (S): CA 61.125 61.125 62.384 -1.259 RESID 33 (S): CB 63.000 63.000 63.280 -0.280 RESID 33 (S): H 8.778 8.778 8.938 -0.160 RESID 34 (E): N 120.906 120.906 119.673 1.233 RESID 34 (E): HA 4.205 4.205 4.173 0.032 RESID 34 (E): CA 58.700 58.700 59.446 -0.745 RESID 34 (E): CB 28.712 28.712 29.387 -0.675 RESID 34 (E): H 9.336 9.336 8.712 0.624 RESID 35 (K): N 117.698 117.698 117.653 0.045 RESID 35 (K): HA 4.347 4.347 3.996 0.351 RESID 35 (K): CA 55.460 55.460 57.674 -2.214 RESID 35 (K): CB 32.257 32.257 31.502 0.755 RESID 35 (K): H 7.659 7.659 7.816 -0.157 RESID 36 (S): N 114.472 114.472 115.129 -0.657 RESID 36 (S): HA 3.652 3.652 4.065 -0.413 RESID 36 (S): CA 61.450 61.450 61.459 -0.009 RESID 36 (S): CB 62.820 62.820 62.762 0.058 RESID 36 (S): H 7.732 7.732 8.318 -0.586 RESID 37 (E): N 118.258 118.258 120.584 -2.326 RESID 37 (E): HA 3.970 3.970 4.075 -0.105 RESID 37 (E): CA 58.113 58.113 58.725 -0.612 RESID 37 (E): CB 29.544 29.544 29.540 0.004 RESID 37 (E): H 8.187 8.187 7.660 0.527 RESID 38 (E): N 115.652 115.652 116.628 -0.976 RESID 38 (E): HA 4.196 4.196 4.222 -0.026 RESID 38 (E): CA 56.494 56.494 56.877 -0.383 RESID 38 (E): CB 30.102 30.102 29.598 0.504 RESID 38 (E): H 7.472 7.472 7.638 -0.166 RESID 39 (I): N 121.367 121.367 122.726 -1.359 RESID 39 (I): HA 3.985 3.985 4.077 -0.092 RESID 39 (I): CA 60.919 60.919 61.043 -0.124 RESID 39 (I): CB 37.404 37.404 35.815 1.589 RESID 39 (I): H 7.504 7.504 7.102 0.402 RESID 40 (T): N 115.102 115.102 116.635 -1.533 RESID 40 (T): HA 4.459 4.459 4.357 0.102 RESID 40 (T): CA 61.169 61.169 62.672 -1.502 RESID 40 (T): CB 69.913 69.913 69.075 0.839 RESID 40 (T): H 8.173 8.173 7.888 0.285 RESID 41 (T): N 108.664 108.664 113.075 -4.411 RESID 41 (T): HA 4.602 4.602 4.550 0.052 RESID 41 (T): CA 59.116 59.116 60.750 -1.634 RESID 41 (T): CB 73.442 73.442 70.615 2.827 RESID 41 (T): H 7.104 7.104 7.330 -0.226 RESID 42 (G): N 109.200 109.200 111.652 -2.452 RESID 42 (G): CA 47.511 47.511 47.243 0.268 RESID 42 (G): H 9.196 9.196 9.087 0.109 RESID 43 (S): N 114.564 114.564 117.244 -2.680 RESID 43 (S): HA 4.360 4.360 4.346 0.014 RESID 43 (S): CA 61.523 61.523 61.458 0.065 RESID 43 (S): CB 62.448 62.448 63.114 -0.666 RESID 43 (S): H 8.208 8.208 8.353 -0.145 RESID 44 (A): N 123.757 123.757 124.633 -0.876 RESID 44 (A): HA 4.281 4.281 4.195 0.086 RESID 44 (A): CA 54.526 54.526 54.730 -0.204 RESID 44 (A): CB 19.333 19.333 18.299 1.034 RESID 44 (A): H 7.964 7.964 8.004 -0.040 RESID 45 (W): N 122.904 122.904 120.522 2.382 RESID 45 (W): HA 4.228 4.228 4.371 -0.143 RESID 45 (W): CA 61.630 61.630 60.463 1.167 RESID 45 (W): CB 27.524 27.524 29.118 -1.594 RESID 45 (W): H 8.001 8.001 7.711 0.290 RESID 46 (F): N 116.699 116.699 118.577 -1.878 RESID 46 (F): HA 3.886 3.886 3.674 0.212 RESID 46 (F): CA 61.692 61.692 61.971 -0.279 RESID 46 (F): CB 37.845 37.845 38.161 -0.316 RESID 46 (F): H 8.250 8.250 7.753 0.497 RESID 47 (S): N 113.740 113.740 115.497 -1.757 RESID 47 (S): HA 4.419 4.419 4.366 0.053 RESID 47 (S): CA 61.723 61.723 61.608 0.116 RESID 47 (S): CB 62.769 62.769 62.512 0.257 RESID 47 (S): H 8.331 8.331 8.790 -0.459 RESID 48 (F): N 124.310 124.310 124.149 0.161 RESID 48 (F): HA 4.252 4.252 4.230 0.022 RESID 48 (F): CA 61.787 61.787 61.047 0.740 RESID 48 (F): CB 38.931 38.931 38.845 0.086 RESID 48 (F): H 8.175 8.175 8.048 0.127 RESID 49 (L): N 120.565 120.565 120.367 0.198 RESID 49 (L): HA 3.522 3.522 3.487 0.035 RESID 49 (L): CA 58.233 58.233 58.102 0.131 RESID 49 (L): CB 41.525 41.525 41.557 -0.032 RESID 49 (L): H 8.212 8.212 8.428 -0.216 RESID 50 (E): N 120.639 120.639 117.665 2.974 RESID 50 (E): HA 4.576 4.576 4.233 0.343 RESID 50 (E): CA 59.176 59.176 58.852 0.323 RESID 50 (E): CB 30.624 30.624 29.523 1.101 RESID 50 (E): H 8.702 8.702 8.668 0.034 RESID 51 (S): N 116.044 116.044 113.204 2.840 RESID 51 (S): HA 4.178 4.178 4.300 -0.122 RESID 51 (S): CA 60.575 60.575 60.517 0.058 RESID 51 (S): CB 62.881 62.881 63.603 -0.722 RESID 51 (S): H 8.272 8.272 7.663 0.609 RESID 52 (H): N 118.134 118.134 118.223 -0.089 RESID 52 (H): HA 4.404 4.404 4.610 -0.206 RESID 52 (H): CA 56.417 56.417 53.818 2.599 RESID 52 (H): CB 28.420 28.420 31.168 -2.748 RESID 52 (H): H 7.217 7.217 7.532 -0.315 RESID 53 (N): N 113.597 113.597 118.837 -5.240 RESID 53 (N): HA 4.510 4.510 4.739 -0.229 RESID 53 (N): CA 54.805 54.805 53.516 1.289 RESID 53 (N): CB 36.763 36.763 37.826 -1.063 RESID 53 (N): H 7.893 7.893 8.791 -0.898 RESID 54 (K): N 113.123 113.123 118.659 -5.536 RESID 54 (K): HA 4.235 4.235 4.378 -0.143 RESID 54 (K): CA 54.263 54.263 55.998 -1.735 RESID 54 (K): CB 33.545 33.545 33.618 -0.073 RESID 54 (K): H 8.082 8.082 7.571 0.511 RESID 55 (L): N 120.215 120.215 120.561 -0.346 RESID 55 (L): HA 4.655 4.655 4.626 0.029 RESID 55 (L): CA 55.267 55.267 54.909 0.358 RESID 55 (L): CB 46.377 46.377 43.716 2.661 RESID 55 (L): H 6.882 6.882 7.557 -0.675 RESID 56 (D): N 120.831 120.831 126.922 -6.091 RESID 56 (D): HA 4.392 4.392 4.700 -0.308 RESID 56 (D): CA 53.666 53.666 53.592 0.074 RESID 56 (D): CB 42.315 42.315 42.620 -0.305 RESID 56 (D): H 8.078 8.078 8.520 -0.442 RESID 57 (K): N 115.203 115.203 118.335 -3.132 RESID 57 (K): HA 3.365 3.365 3.978 -0.613 RESID 57 (K): CA 58.652 58.652 58.866 -0.214 RESID 57 (K): CB 31.318 31.318 32.202 -0.884 RESID 57 (K): H 7.958 7.958 8.554 -0.596 RESID 58 (D): N 118.074 118.074 112.741 5.333 RESID 58 (D): HA 4.957 4.957 4.314 0.643 RESID 58 (D): CA 54.283 54.283 54.709 -0.426 RESID 58 (D): CB 43.059 43.059 40.638 2.421 RESID 58 (D): H 8.336 8.336 8.174 0.162 RESID 59 (N): N 119.835 119.835 119.033 0.802 RESID 59 (N): HA 4.960 4.960 4.826 0.134 RESID 59 (N): CA 52.729 52.729 53.603 -0.875 RESID 59 (N): CB 38.877 38.877 39.466 -0.589 RESID 59 (N): H 7.850 7.850 8.208 -0.358 RESID 60 (L): N 125.541 125.541 120.489 5.052 RESID 60 (L): HA 4.560 4.560 4.997 -0.437 RESID 60 (L): CA 54.248 54.248 56.256 -2.008 RESID 60 (L): CB 42.190 42.190 42.963 -0.773 RESID 60 (L): H 8.995 8.995 8.383 0.612 RESID 61 (S): N 114.344 114.344 117.073 -2.729 RESID 61 (S): HA 4.159 4.159 4.341 -0.182 RESID 61 (S): CA 62.002 62.002 61.607 0.395 RESID 61 (S): CB 62.987 62.987 62.802 0.185 RESID 61 (S): H 7.880 7.880 8.372 -0.492 RESID 62 (Y): N 125.087 125.087 121.481 3.606 RESID 62 (Y): HA 4.299 4.299 4.292 0.007 RESID 62 (Y): CA 62.205 62.205 60.109 2.096 RESID 62 (Y): CB 38.925 38.925 37.991 0.934 RESID 62 (Y): H 8.765 8.765 8.379 0.386 RESID 63 (I): N 111.338 111.338 116.559 -5.221 RESID 63 (I): HA 3.642 3.642 3.391 0.251 RESID 63 (I): CA 65.118 65.118 64.104 1.014 RESID 63 (I): CB 37.383 37.383 37.859 -0.476 RESID 63 (I): H 7.631 7.631 7.647 -0.016 RESID 64 (E): N 121.049 121.049 122.107 -1.058 RESID 64 (E): HA 3.725 3.725 4.074 -0.349 RESID 64 (E): CA 60.895 60.895 60.171 0.724 RESID 64 (E): CB 30.238 30.238 29.649 0.589 RESID 64 (E): H 7.987 7.987 8.463 -0.476 RESID 65 (H): N 117.657 117.657 119.370 -1.713 RESID 65 (H): HA 4.438 4.438 4.325 0.113 RESID 65 (H): CA 59.022 59.022 59.662 -0.640 RESID 65 (H): CB 28.587 28.587 29.752 -1.165 RESID 65 (H): H 7.513 7.513 8.251 -0.738 RESID 66 (I): N 118.281 118.281 119.065 -0.784 RESID 66 (I): HA 3.427 3.427 3.501 -0.074 RESID 66 (I): CA 61.738 61.738 63.660 -1.921 RESID 66 (I): CB 35.086 35.086 36.187 -1.101 RESID 66 (I): H 7.924 7.924 7.748 0.176 RESID 67 (F): N 121.084 121.084 116.687 4.397 RESID 67 (F): HA 4.466 4.466 4.126 0.340 RESID 67 (F): CA 57.682 57.682 61.154 -3.472 RESID 67 (F): CB 36.678 36.678 37.598 -0.920 RESID 67 (F): H 8.737 8.737 7.935 0.802 RESID 68 (E): N 120.739 120.739 119.615 1.124 RESID 68 (E): HA 4.086 4.086 4.101 -0.015 RESID 68 (E): CA 60.100 60.100 58.766 1.334 RESID 68 (E): CB 29.735 29.735 29.580 0.155 RESID 68 (E): H 8.228 8.228 7.529 0.699 RESID 69 (I): N 117.535 117.535 114.086 3.449 RESID 69 (I): HA 4.040 4.040 3.940 0.100 RESID 69 (I): CA 64.231 64.231 63.042 1.189 RESID 69 (I): CB 37.627 37.627 37.936 -0.309 RESID 69 (I): H 8.393 8.393 7.781 0.612 RESID 70 (S): N 115.058 115.058 116.342 -1.284 RESID 70 (S): HA 4.419 4.419 4.348 0.071 RESID 70 (S): CA 58.502 58.502 57.467 1.035 RESID 70 (S): CB 63.029 63.029 64.087 -1.058 RESID 70 (S): H 7.857 7.857 7.841 0.016 RESID 71 (R): N 115.621 115.621 126.133 -10.512 RESID 71 (R): HA 3.902 3.902 4.275 -0.373 RESID 71 (R): CA 56.452 56.452 56.269 0.183 RESID 71 (R): CB 26.350 26.350 27.768 -1.418 RESID 71 (R): H 7.753 7.753 8.694 -0.941 RESID 72 (R): N 115.226 115.226 120.052 -4.826 RESID 72 (R): HA 5.074 5.074 4.888 0.186 RESID 72 (R): CA 49.613 49.613 53.397 -3.784 RESID 72 (R): CB 28.562 28.562 31.061 -2.499 RESID 72 (R): H 8.006 8.006 8.473 -0.467 RESID 73 (P): HA 4.337 4.337 4.465 -0.128 RESID 73 (P): CA 64.698 64.698 65.012 -0.314 RESID 73 (P): CB 31.329 31.329 31.862 -0.533 RESID 74 (D): N 118.600 118.600 117.952 0.648 RESID 74 (D): HA 4.180 4.180 4.435 -0.255 RESID 74 (D): CA 55.990 55.990 57.333 -1.343 RESID 74 (D): CB 38.035 38.035 39.909 -1.874 RESID 74 (D): H 9.152 9.152 8.701 0.451 RESID 75 (L): N 120.762 120.762 120.079 0.683 RESID 75 (L): HA 3.907 3.907 3.945 -0.038 RESID 75 (L): CA 56.362 56.362 57.236 -0.875 RESID 75 (L): CB 38.639 38.639 41.343 -2.704 RESID 75 (L): H 7.044 7.044 7.456 -0.412 RESID 76 (L): N 118.917 118.917 120.646 -1.729 RESID 76 (L): HA 4.118 4.118 3.999 0.119 RESID 76 (L): CA 58.853 58.853 58.852 0.001 RESID 76 (L): CB 42.606 42.606 41.414 1.192 RESID 76 (L): H 7.850 7.850 7.767 0.083 RESID 77 (T): N 114.574 114.574 115.793 -1.219 RESID 77 (T): HA 3.830 3.830 3.912 -0.082 RESID 77 (T): CA 66.882 66.882 66.925 -0.043 RESID 77 (T): CB 68.991 68.991 68.331 0.660 RESID 77 (T): H 8.287 8.287 8.333 -0.046 RESID 78 (M): N 118.873 118.873 118.344 0.529 RESID 78 (M): HA 4.155 4.155 4.141 0.014 RESID 78 (M): CA 59.838 59.838 57.545 2.292 RESID 78 (M): CB 32.697 32.697 31.025 1.672 RESID 78 (M): H 7.032 7.032 7.699 -0.667 RESID 79 (V): N 120.046 120.046 119.693 0.353 RESID 79 (V): HA 3.721 3.721 3.761 -0.040 RESID 79 (V): CA 66.981 66.981 66.432 0.549 RESID 79 (V): CB 32.032 32.032 31.283 0.749 RESID 79 (V): H 7.633 7.633 7.544 0.089 RESID 80 (V): N 121.510 121.510 121.605 -0.095 RESID 80 (V): HA 3.541 3.541 3.756 -0.215 RESID 80 (V): CA 67.105 67.105 66.475 0.630 RESID 80 (V): CB 31.847 31.847 30.675 1.172 RESID 80 (V): H 8.601 8.601 8.807 -0.206 RESID 81 (D): N 121.760 121.760 120.160 1.600 RESID 81 (D): HA 4.353 4.353 4.324 0.029 RESID 81 (D): CA 57.676 57.676 57.727 -0.051 RESID 81 (D): CB 40.571 40.571 40.611 -0.040 RESID 81 (D): H 8.677 8.677 8.631 0.046 RESID 82 (Y): N 121.025 121.025 121.416 -0.391 RESID 82 (Y): HA 4.187 4.187 4.048 0.139 RESID 82 (Y): CA 61.503 61.503 61.486 0.017 RESID 82 (Y): CB 38.623 38.623 38.469 0.154 RESID 82 (Y): H 7.608 7.608 8.064 -0.456 RESID 83 (R): N 119.379 119.379 118.774 0.605 RESID 83 (R): HA 3.671 3.671 3.765 -0.094 RESID 83 (R): CA 59.877 59.877 59.326 0.551 RESID 83 (R): CB 30.378 30.378 29.784 0.594 RESID 83 (R): H 8.596 8.596 8.296 0.300 RESID 84 (T): N 113.330 113.330 116.038 -2.708 RESID 84 (T): HA 3.946 3.946 4.005 -0.059 RESID 84 (T): CA 65.316 65.316 66.862 -1.546 RESID 84 (T): CB 69.273 69.273 68.711 0.562 RESID 84 (T): H 8.305 8.305 8.190 0.115 RESID 85 (R): N 121.457 121.457 121.756 -0.299 RESID 85 (R): HA 4.057 4.057 4.002 0.055 RESID 85 (R): CA 58.905 58.905 59.477 -0.572 RESID 85 (R): CB 30.805 30.805 29.292 1.513 RESID 85 (R): H 7.949 7.949 8.320 -0.371 RESID 86 (V): N 117.232 117.232 120.533 -3.301 RESID 86 (V): HA 3.797 3.797 3.685 0.112 RESID 86 (V): CA 64.264 64.264 66.249 -1.984 RESID 86 (V): CB 31.707 31.707 31.503 0.204 RESID 86 (V): H 7.962 7.962 8.021 -0.059 RESID 87 (L): N 120.870 120.870 122.295 -1.425 RESID 87 (L): HA 4.158 4.158 4.026 0.132 RESID 87 (L): CA 56.056 56.056 57.728 -1.672 RESID 87 (L): CB 41.733 41.733 40.978 0.755 RESID 87 (L): H 7.463 7.463 7.412 0.051 RESID 88 (K): N 118.925 118.925 119.177 -0.252 RESID 88 (K): HA 4.168 4.168 4.133 0.035 RESID 88 (K): CA 56.689 56.689 58.246 -1.557 RESID 88 (K): CB 32.122 32.122 32.734 -0.612 RESID 88 (K): H 7.602 7.602 7.947 -0.345 RESID 89 (I): N 120.845 120.845 119.656 1.189 RESID 89 (I): HA 4.049 4.049 3.916 0.133 RESID 89 (I): CA 61.867 61.867 62.999 -1.132 RESID 89 (I): CB 38.660 38.660 38.553 0.107 RESID 89 (I): H 7.882 7.882 7.784 0.098 N HA C CA CB H RESID 3 (E): 0.468 0.080 ----- -0.373 0.687 -0.732 RESID 4 (Y): 3.369 0.205 ----- 0.352 0.645 0.179 RESID 5 (G): -0.446 ----- ----- -0.381 ----- -0.252 RESID 6 (T): 0.513 -0.367 ----- 1.157 -0.153 -0.430 RESID 7 (L): 0.247 0.251 ----- 0.405 -1.241 -0.441 RESID 8 (L): -2.486 0.038 ----- -0.279 0.188 0.061 RESID 9 (Q): 2.061 -0.062 ----- -0.382 0.897 0.162 RESID 10 (D): 1.759 -0.005 ----- 0.339 -0.359 0.508 RESID 11 (L): 2.196 -0.318 ----- 0.380 2.208 1.121 RESID 12 (T): -1.291 -0.147 ----- 1.293 0.188 0.334 RESID 13 (N): 1.307 -0.014 ----- -0.577 -0.156 -0.097 RESID 14 (N): 1.818 0.142 ----- -0.052 1.829 0.105 RESID 15 (I): -0.761 0.664 ----- 0.732 4.735 -0.230 RESID 16 (T): 0.994 -0.026 ----- 0.870 -0.214 1.092 RESID 17 (L): -1.114 0.076 ----- -0.383 0.258 -0.178 RESID 18 (E): 0.293 0.107 ----- 0.375 -0.138 -0.303 RESID 19 (D): 0.351 -0.169 ----- -1.170 0.650 -0.569 RESID 20 (L): 0.642 -0.231 ----- -1.355 -0.454 -0.034 RESID 21 (E): -1.227 -0.027 ----- -0.199 0.155 -0.669 RESID 22 (Q): -1.626 -0.042 ----- -0.184 -0.418 -0.940 RESID 23 (L): 0.805 -0.095 ----- -0.067 -1.593 -0.537 RESID 24 (K): -2.883 -0.064 ----- 1.928 0.360 -0.060 RESID 25 (S): 0.826 -0.041 ----- 0.097 -0.068 -0.216 RESID 26 (A): -0.889 0.025 ----- -0.633 0.328 -0.115 RESID 27 (C): -2.870 0.179 ----- -1.368 2.273 -0.928 RESID 28 (K): -2.263 -0.076 ----- -1.106 -0.464 -0.132 RESID 29 (E): 2.004 0.003 ----- -0.240 -0.776 0.193 RESID 30 (D): -0.369 -0.010 ----- 0.363 -0.386 0.353 RESID 31 (I): -5.268 -0.318 ----- 0.572 -1.114 -1.065 RESID 32 (P): ----- -0.087 ----- -0.500 0.210 ----- RESID 33 (S): -0.285 0.248 ----- -1.259 -0.280 -0.160 RESID 34 (E): 1.233 0.032 ----- -0.745 -0.675 0.624 RESID 35 (K): 0.045 0.351 ----- -2.214 0.755 -0.157 RESID 36 (S): -0.657 -0.413 ----- -0.009 0.058 -0.586 RESID 37 (E): -2.326 -0.105 ----- -0.612 0.004 0.527 RESID 38 (E): -0.976 -0.026 ----- -0.383 0.504 -0.166 RESID 39 (I): -1.359 -0.092 ----- -0.124 1.589 0.402 RESID 40 (T): -1.533 0.102 ----- -1.502 0.839 0.285 RESID 41 (T): -4.411 0.052 ----- -1.634 2.827 -0.226 RESID 42 (G): -2.452 ----- ----- 0.268 ----- 0.109 RESID 43 (S): -2.680 0.014 ----- 0.065 -0.666 -0.145 RESID 44 (A): -0.876 0.086 ----- -0.204 1.034 -0.040 RESID 45 (W): 2.382 -0.143 ----- 1.167 -1.594 0.290 RESID 46 (F): -1.878 0.212 ----- -0.279 -0.316 0.497 RESID 47 (S): -1.757 0.053 ----- 0.116 0.257 -0.459 RESID 48 (F): 0.161 0.022 ----- 0.740 0.086 0.127 RESID 49 (L): 0.198 0.035 ----- 0.131 -0.032 -0.216 RESID 50 (E): 2.974 0.343 ----- 0.323 1.101 0.034 RESID 51 (S): 2.840 -0.122 ----- 0.058 -0.722 0.609 RESID 52 (H): -0.089 -0.206 ----- 2.599 -2.748 -0.315 RESID 53 (N): -5.240 -0.229 ----- 1.289 -1.063 -0.898 RESID 54 (K): -5.536 -0.143 ----- -1.735 -0.073 0.511 RESID 55 (L): -0.346 0.029 ----- 0.358 2.661 -0.675 RESID 56 (D): -6.091 -0.308 ----- 0.074 -0.305 -0.442 RESID 57 (K): -3.132 -0.613 ----- -0.214 -0.884 -0.596 RESID 58 (D): 5.333 0.643 ----- -0.426 2.421 0.162 RESID 59 (N): 0.802 0.134 ----- -0.875 -0.589 -0.358 RESID 60 (L): 5.052 -0.437 ----- -2.008 -0.773 0.612 RESID 61 (S): -2.729 -0.182 ----- 0.395 0.185 -0.492 RESID 62 (Y): 3.606 0.007 ----- 2.096 0.934 0.386 RESID 63 (I): -5.221 0.251 ----- 1.014 -0.476 -0.016 RESID 64 (E): -1.058 -0.349 ----- 0.724 0.589 -0.476 RESID 65 (H): -1.713 0.113 ----- -0.640 -1.165 -0.738 RESID 66 (I): -0.784 -0.074 ----- -1.921 -1.101 0.176 RESID 67 (F): 4.397 0.340 ----- -3.472 -0.920 0.802 RESID 68 (E): 1.124 -0.015 ----- 1.334 0.155 0.699 RESID 69 (I): 3.449 0.100 ----- 1.189 -0.309 0.612 RESID 70 (S): -1.284 0.071 ----- 1.035 -1.058 0.016 RESID 71 (R): -10.512 -0.373 ----- 0.183 -1.418 -0.941 RESID 72 (R): -4.826 0.186 ----- -3.784 -2.499 -0.467 RESID 73 (P): ----- -0.128 ----- -0.314 -0.533 ----- RESID 74 (D): 0.648 -0.255 ----- -1.343 -1.874 0.451 RESID 75 (L): 0.683 -0.038 ----- -0.875 -2.704 -0.412 RESID 76 (L): -1.729 0.119 ----- 0.001 1.192 0.083 RESID 77 (T): -1.219 -0.082 ----- -0.043 0.660 -0.046 RESID 78 (M): 0.529 0.014 ----- 2.292 1.672 -0.667 RESID 79 (V): 0.353 -0.040 ----- 0.549 0.749 0.089 RESID 80 (V): -0.095 -0.215 ----- 0.630 1.172 -0.206 RESID 81 (D): 1.600 0.029 ----- -0.051 -0.040 0.046 RESID 82 (Y): -0.391 0.139 ----- 0.017 0.154 -0.456 RESID 83 (R): 0.605 -0.094 ----- 0.551 0.594 0.300 RESID 84 (T): -2.708 -0.059 ----- -1.546 0.562 0.115 RESID 85 (R): -0.299 0.055 ----- -0.572 1.513 -0.371 RESID 86 (V): -3.301 0.112 ----- -1.984 0.204 -0.059 RESID 87 (L): -1.425 0.132 ----- -1.672 0.755 0.051 RESID 88 (K): -0.252 0.035 ----- -1.557 -0.612 -0.345 RESID 89 (I): 1.189 0.133 ----- -1.132 0.107 0.098 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 86 Average Difference: 0.521 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 86 Average Difference: 0.010 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 88 Average Difference: 0.191 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 86 Average Difference: -0.100 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 86 Average Difference: 0.075 +/- 0.462 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.644 -0.260 RESID 2 (A): HA 4.199 4.199 4.182 0.017 RESID 2 (A): CA 54.652 54.652 55.023 -0.371 RESID 2 (A): CB 18.385 18.385 17.875 0.510 RESID 2 (A): H 8.326 8.326 8.471 -0.145 RESID 3 (E): N 118.800 118.800 118.079 0.721 RESID 3 (E): HA 4.198 4.198 4.055 0.143 RESID 3 (E): CA 59.404 59.404 59.341 0.063 RESID 3 (E): CB 29.556 29.556 29.298 0.258 RESID 3 (E): H 8.411 8.411 9.095 -0.684 RESID 4 (Y): N 123.838 123.838 120.961 2.877 RESID 4 (Y): HA 4.004 4.004 3.428 0.576 RESID 4 (Y): CA 60.632 60.632 59.983 0.649 RESID 4 (Y): CB 38.402 38.402 37.659 0.743 RESID 4 (Y): H 8.448 8.448 8.381 0.067 RESID 5 (G): N 105.816 105.816 106.010 -0.194 RESID 5 (G): CA 47.142 47.142 47.340 -0.199 RESID 5 (G): H 8.250 8.250 8.398 -0.148 RESID 6 (T): N 119.523 119.523 119.462 0.061 RESID 6 (T): HA 3.802 3.802 4.023 -0.221 RESID 6 (T): CA 66.449 66.449 65.612 0.837 RESID 6 (T): CB 68.391 68.391 68.919 -0.528 RESID 6 (T): H 7.868 7.868 7.746 0.122 RESID 7 (L): N 123.502 123.502 123.210 0.292 RESID 7 (L): HA 4.239 4.239 3.792 0.447 RESID 7 (L): CA 58.225 58.225 58.141 0.084 RESID 7 (L): CB 39.753 39.753 40.963 -1.210 RESID 7 (L): H 7.594 7.594 8.352 -0.758 RESID 8 (L): N 115.222 115.222 117.540 -2.318 RESID 8 (L): HA 3.273 3.273 3.330 -0.057 RESID 8 (L): CA 58.134 58.134 57.880 0.254 RESID 8 (L): CB 40.136 40.136 39.765 0.371 RESID 8 (L): H 7.654 7.654 7.853 -0.199 RESID 9 (Q): N 120.743 120.743 119.477 1.266 RESID 9 (Q): HA 3.879 3.879 3.935 -0.056 RESID 9 (Q): CA 58.776 58.776 59.108 -0.332 RESID 9 (Q): CB 28.928 28.928 28.151 0.777 RESID 9 (Q): H 7.688 7.688 7.559 0.129 RESID 10 (D): N 122.554 122.554 120.390 2.164 RESID 10 (D): HA 4.333 4.333 4.353 -0.020 RESID 10 (D): CA 57.677 57.677 57.577 0.100 RESID 10 (D): CB 39.937 39.937 40.594 -0.657 RESID 10 (D): H 8.656 8.656 8.214 0.442 RESID 11 (L): N 119.408 119.408 116.631 2.777 RESID 11 (L): HA 3.886 3.886 4.303 -0.417 RESID 11 (L): CA 58.485 58.485 57.575 0.909 RESID 11 (L): CB 43.253 43.253 41.003 2.250 RESID 11 (L): H 8.805 8.805 7.516 1.289 RESID 12 (T): N 113.945 113.945 116.308 -2.363 RESID 12 (T): HA 3.875 3.875 4.052 -0.177 RESID 12 (T): CA 67.829 67.829 66.971 0.858 RESID 12 (T): CB 68.521 68.521 68.327 0.194 RESID 12 (T): H 8.305 8.305 7.986 0.319 RESID 13 (N): N 119.138 119.138 118.558 0.580 RESID 13 (N): HA 4.590 4.590 4.551 0.039 RESID 13 (N): CA 54.650 54.650 55.747 -1.097 RESID 13 (N): CB 38.263 38.263 38.192 0.071 RESID 13 (N): H 8.180 8.180 8.321 -0.141 RESID 14 (N): N 117.905 117.905 115.815 2.090 RESID 14 (N): HA 4.826 4.826 4.724 0.102 RESID 14 (N): CA 53.358 53.358 52.851 0.507 RESID 14 (N): CB 41.458 41.458 39.258 2.200 RESID 14 (N): H 7.778 7.778 7.626 0.152 RESID 15 (I): N 120.690 120.690 121.995 -1.305 RESID 15 (I): HA 4.711 4.711 4.109 0.602 RESID 15 (I): CA 60.877 60.877 60.278 0.599 RESID 15 (I): CB 41.344 41.344 36.825 4.519 RESID 15 (I): H 7.234 7.234 7.366 -0.132 RESID 16 (T): N 120.066 120.066 119.112 0.954 RESID 16 (T): HA 4.536 4.536 4.564 -0.028 RESID 16 (T): CA 60.804 60.804 60.340 0.465 RESID 16 (T): CB 71.263 71.263 71.258 0.005 RESID 16 (T): H 9.188 9.188 7.844 1.344 RESID 17 (L): N 121.043 121.043 122.578 -1.535 RESID 17 (L): HA 3.996 3.996 3.854 0.142 RESID 17 (L): CA 58.693 58.693 58.787 -0.094 RESID 17 (L): CB 41.327 41.327 41.524 -0.197 RESID 17 (L): H 8.662 8.662 8.894 -0.232 RESID 18 (E): N 118.968 118.968 119.207 -0.239 RESID 18 (E): HA 3.947 3.947 3.981 -0.034 RESID 18 (E): CA 59.986 59.986 59.685 0.301 RESID 18 (E): CB 29.148 29.148 28.808 0.340 RESID 18 (E): H 8.374 8.374 8.593 -0.219 RESID 19 (D): N 121.542 121.542 120.929 0.613 RESID 19 (D): HA 4.143 4.143 4.334 -0.191 RESID 19 (D): CA 56.591 56.591 57.516 -0.925 RESID 19 (D): CB 41.312 41.312 40.687 0.625 RESID 19 (D): H 7.857 7.857 8.333 -0.476 RESID 20 (L): N 120.904 120.904 120.243 0.661 RESID 20 (L): HA 3.417 3.417 3.648 -0.231 RESID 20 (L): CA 56.914 56.914 58.277 -1.363 RESID 20 (L): CB 41.102 41.102 41.602 -0.500 RESID 20 (L): H 8.412 8.412 8.483 -0.071 RESID 21 (E): N 117.187 117.187 118.236 -1.049 RESID 21 (E): HA 3.798 3.798 3.751 0.047 RESID 21 (E): CA 59.271 59.271 59.599 -0.328 RESID 21 (E): CB 28.917 28.917 29.061 -0.144 RESID 21 (E): H 7.462 7.462 8.254 -0.792 RESID 22 (Q): N 118.617 118.617 120.599 -1.982 RESID 22 (Q): HA 4.019 4.019 4.035 -0.016 RESID 22 (Q): CA 58.587 58.587 58.852 -0.265 RESID 22 (Q): CB 28.235 28.235 28.602 -0.367 RESID 22 (Q): H 7.135 7.135 7.839 -0.704 RESID 23 (L): N 121.325 121.325 120.278 1.047 RESID 23 (L): HA 3.705 3.705 3.855 -0.150 RESID 23 (L): CA 57.785 57.785 57.368 0.417 RESID 23 (L): CB 39.620 39.620 41.302 -1.682 RESID 23 (L): H 7.833 7.833 7.936 -0.103 RESID 24 (K): N 116.045 116.045 118.773 -2.728 RESID 24 (K): HA 3.650 3.650 3.622 0.028 RESID 24 (K): CA 60.545 60.545 59.648 0.897 RESID 24 (K): CB 31.812 31.812 32.004 -0.192 RESID 24 (K): H 8.307 8.307 8.387 -0.080 RESID 25 (S): N 116.071 116.071 115.421 0.650 RESID 25 (S): HA 4.111 4.111 4.140 -0.029 RESID 25 (S): CA 61.557 61.557 61.517 0.040 RESID 25 (S): CB 62.565 62.565 62.638 -0.073 RESID 25 (S): H 7.781 7.781 7.847 -0.066 RESID 26 (A): N 123.448 123.448 124.631 -1.183 RESID 26 (A): HA 4.175 4.175 4.133 0.042 RESID 26 (A): CA 54.249 54.249 54.853 -0.605 RESID 26 (A): CB 18.713 18.713 18.509 0.204 RESID 26 (A): H 7.735 7.735 8.014 -0.279 RESID 27 (C): N 113.480 113.480 115.910 -2.430 RESID 27 (C): HA 4.631 4.631 4.411 0.220 RESID 27 (C): CA 59.381 59.381 60.883 -1.502 RESID 27 (C): CB 28.634 28.634 26.829 1.805 RESID 27 (C): H 7.390 7.390 8.336 -0.946 RESID 28 (K): N 118.354 118.354 121.079 -2.725 RESID 28 (K): HA 3.945 3.945 3.999 -0.054 RESID 28 (K): CA 58.420 58.420 59.340 -0.920 RESID 28 (K): CB 31.547 31.547 31.611 -0.064 RESID 28 (K): H 7.634 7.634 7.314 0.320 RESID 29 (E): N 118.875 118.875 117.733 1.142 RESID 29 (E): HA 4.157 4.157 4.241 -0.084 RESID 29 (E): CA 58.240 58.240 58.315 -0.074 RESID 29 (E): CB 28.864 28.864 29.492 -0.628 RESID 29 (E): H 8.552 8.552 8.546 0.006 RESID 30 (D): N 117.610 117.610 118.202 -0.592 RESID 30 (D): HA 4.588 4.588 4.615 -0.027 RESID 30 (D): CA 55.883 55.883 55.637 0.246 RESID 30 (D): CB 41.527 41.527 41.689 -0.162 RESID 30 (D): H 7.962 7.962 8.228 -0.266 RESID 31 (I): N 116.930 116.930 122.176 -5.246 RESID 31 (I): HA 4.367 4.367 4.662 -0.295 RESID 31 (I): CA 58.033 58.033 57.457 0.576 RESID 31 (I): CB 38.769 38.769 40.052 -1.283 RESID 31 (I): H 7.317 7.317 8.322 -1.005 RESID 32 (P): HA 4.461 4.461 4.623 -0.162 RESID 32 (P): CA 62.845 62.845 62.712 0.133 RESID 32 (P): CB 32.514 32.514 32.538 -0.024 RESID 33 (S): N 119.808 119.808 118.755 1.053 RESID 33 (S): HA 4.141 4.141 3.906 0.235 RESID 33 (S): CA 61.125 61.125 62.052 -0.927 RESID 33 (S): CB 63.000 63.000 63.000 -0.000 RESID 33 (S): H 8.778 8.778 8.872 -0.094 RESID 34 (E): N 120.906 120.906 118.874 2.032 RESID 34 (E): HA 4.205 4.205 4.063 0.142 RESID 34 (E): CA 58.700 58.700 59.540 -0.840 RESID 34 (E): CB 28.712 28.712 29.370 -0.658 RESID 34 (E): H 9.336 9.336 8.664 0.672 RESID 35 (K): N 117.698 117.698 117.480 0.218 RESID 35 (K): HA 4.347 4.347 3.980 0.367 RESID 35 (K): CA 55.460 55.460 57.520 -2.060 RESID 35 (K): CB 32.257 32.257 31.660 0.598 RESID 35 (K): H 7.659 7.659 7.741 -0.082 RESID 36 (S): N 114.472 114.472 115.301 -0.829 RESID 36 (S): HA 3.652 3.652 4.062 -0.410 RESID 36 (S): CA 61.450 61.450 61.324 0.126 RESID 36 (S): CB 62.820 62.820 62.889 -0.069 RESID 36 (S): H 7.732 7.732 8.447 -0.715 RESID 37 (E): N 118.258 118.258 120.799 -2.541 RESID 37 (E): HA 3.970 3.970 4.020 -0.050 RESID 37 (E): CA 58.113 58.113 58.851 -0.738 RESID 37 (E): CB 29.544 29.544 29.236 0.308 RESID 37 (E): H 8.187 8.187 7.609 0.578 RESID 38 (E): N 115.652 115.652 116.686 -1.034 RESID 38 (E): HA 4.196 4.196 4.330 -0.134 RESID 38 (E): CA 56.494 56.494 55.896 0.598 RESID 38 (E): CB 30.102 30.102 28.876 1.226 RESID 38 (E): H 7.472 7.472 7.759 -0.287 RESID 39 (I): N 121.367 121.367 122.947 -1.580 RESID 39 (I): HA 3.985 3.985 4.120 -0.135 RESID 39 (I): CA 60.919 60.919 61.074 -0.155 RESID 39 (I): CB 37.404 37.404 35.854 1.550 RESID 39 (I): H 7.504 7.504 7.182 0.322 RESID 40 (T): N 115.102 115.102 116.476 -1.374 RESID 40 (T): HA 4.459 4.459 4.293 0.166 RESID 40 (T): CA 61.169 61.169 62.476 -1.307 RESID 40 (T): CB 69.913 69.913 69.116 0.797 RESID 40 (T): H 8.173 8.173 7.760 0.413 RESID 41 (T): N 108.664 108.664 112.962 -4.298 RESID 41 (T): HA 4.602 4.602 4.526 0.076 RESID 41 (T): CA 59.116 59.116 60.914 -1.798 RESID 41 (T): CB 73.442 73.442 70.860 2.582 RESID 41 (T): H 7.104 7.104 7.199 -0.095 RESID 42 (G): N 109.200 109.200 111.969 -2.769 RESID 42 (G): CA 47.511 47.511 47.300 0.211 RESID 42 (G): H 9.196 9.196 9.024 0.172 RESID 43 (S): N 114.564 114.564 118.048 -3.484 RESID 43 (S): HA 4.360 4.360 4.339 0.021 RESID 43 (S): CA 61.523 61.523 61.953 -0.430 RESID 43 (S): CB 62.448 62.448 63.095 -0.647 RESID 43 (S): H 8.208 8.208 8.287 -0.079 RESID 44 (A): N 123.757 123.757 124.441 -0.684 RESID 44 (A): HA 4.281 4.281 4.223 0.058 RESID 44 (A): CA 54.526 54.526 55.234 -0.708 RESID 44 (A): CB 19.333 19.333 18.176 1.157 RESID 44 (A): H 7.964 7.964 8.371 -0.407 RESID 45 (W): N 122.904 122.904 120.600 2.304 RESID 45 (W): HA 4.228 4.228 4.405 -0.177 RESID 45 (W): CA 61.630 61.630 60.298 1.332 RESID 45 (W): CB 27.524 27.524 29.141 -1.617 RESID 45 (W): H 8.001 8.001 7.764 0.237 RESID 46 (F): N 116.699 116.699 118.337 -1.638 RESID 46 (F): HA 3.886 3.886 3.619 0.267 RESID 46 (F): CA 61.692 61.692 61.975 -0.283 RESID 46 (F): CB 37.845 37.845 37.970 -0.125 RESID 46 (F): H 8.250 8.250 8.110 0.140 RESID 47 (S): N 113.740 113.740 115.575 -1.835 RESID 47 (S): HA 4.419 4.419 4.377 0.042 RESID 47 (S): CA 61.723 61.723 61.622 0.101 RESID 47 (S): CB 62.769 62.769 62.554 0.215 RESID 47 (S): H 8.331 8.331 8.918 -0.587 RESID 48 (F): N 124.310 124.310 124.229 0.081 RESID 48 (F): HA 4.252 4.252 4.216 0.036 RESID 48 (F): CA 61.787 61.787 60.826 0.961 RESID 48 (F): CB 38.931 38.931 38.765 0.166 RESID 48 (F): H 8.175 8.175 8.024 0.151 RESID 49 (L): N 120.565 120.565 120.257 0.308 RESID 49 (L): HA 3.522 3.522 3.366 0.156 RESID 49 (L): CA 58.233 58.233 58.035 0.198 RESID 49 (L): CB 41.525 41.525 41.524 0.001 RESID 49 (L): H 8.212 8.212 8.448 -0.236 RESID 50 (E): N 120.639 120.639 118.762 1.877 RESID 50 (E): HA 4.576 4.576 4.339 0.237 RESID 50 (E): CA 59.176 59.176 58.995 0.181 RESID 50 (E): CB 30.624 30.624 29.374 1.250 RESID 50 (E): H 8.702 8.702 8.772 -0.070 RESID 51 (S): N 116.044 116.044 113.234 2.810 RESID 51 (S): HA 4.178 4.178 4.332 -0.154 RESID 51 (S): CA 60.575 60.575 60.470 0.105 RESID 51 (S): CB 62.881 62.881 63.680 -0.799 RESID 51 (S): H 8.272 8.272 7.668 0.604 RESID 52 (H): N 118.134 118.134 117.682 0.452 RESID 52 (H): HA 4.404 4.404 4.646 -0.242 RESID 52 (H): CA 56.417 56.417 53.696 2.721 RESID 52 (H): CB 28.420 28.420 31.487 -3.067 RESID 52 (H): H 7.217 7.217 7.525 -0.308 RESID 53 (N): N 113.597 113.597 117.971 -4.374 RESID 53 (N): HA 4.510 4.510 4.721 -0.211 RESID 53 (N): CA 54.805 54.805 53.199 1.606 RESID 53 (N): CB 36.763 36.763 37.290 -0.527 RESID 53 (N): H 7.893 7.893 8.834 -0.941 RESID 54 (K): N 113.123 113.123 118.484 -5.361 RESID 54 (K): HA 4.235 4.235 4.368 -0.133 RESID 54 (K): CA 54.263 54.263 56.050 -1.787 RESID 54 (K): CB 33.545 33.545 33.426 0.119 RESID 54 (K): H 8.082 8.082 7.694 0.388 RESID 55 (L): N 120.215 120.215 119.963 0.252 RESID 55 (L): HA 4.655 4.655 5.004 -0.349 RESID 55 (L): CA 55.267 55.267 55.101 0.166 RESID 55 (L): CB 46.377 46.377 43.008 3.369 RESID 55 (L): H 6.882 6.882 7.281 -0.399 RESID 56 (D): N 120.831 120.831 125.165 -4.334 RESID 56 (D): HA 4.392 4.392 4.714 -0.322 RESID 56 (D): CA 53.666 53.666 54.711 -1.045 RESID 56 (D): CB 42.315 42.315 42.886 -0.572 RESID 56 (D): H 8.078 8.078 8.742 -0.664 RESID 57 (K): N 115.203 115.203 117.739 -2.536 RESID 57 (K): HA 3.365 3.365 4.172 -0.807 RESID 57 (K): CA 58.652 58.652 58.658 -0.007 RESID 57 (K): CB 31.318 31.318 31.954 -0.636 RESID 57 (K): H 7.958 7.958 8.625 -0.667 RESID 58 (D): N 118.074 118.074 112.802 5.272 RESID 58 (D): HA 4.957 4.957 4.263 0.694 RESID 58 (D): CA 54.283 54.283 54.589 -0.306 RESID 58 (D): CB 43.059 43.059 40.402 2.657 RESID 58 (D): H 8.336 8.336 8.204 0.132 RESID 59 (N): N 119.835 119.835 117.266 2.569 RESID 59 (N): HA 4.960 4.960 4.662 0.298 RESID 59 (N): CA 52.729 52.729 53.071 -0.342 RESID 59 (N): CB 38.877 38.877 38.704 0.173 RESID 59 (N): H 7.850 7.850 8.022 -0.172 RESID 60 (L): N 125.541 125.541 120.029 5.512 RESID 60 (L): HA 4.560 4.560 4.984 -0.424 RESID 60 (L): CA 54.248 54.248 56.396 -2.148 RESID 60 (L): CB 42.190 42.190 42.443 -0.253 RESID 60 (L): H 8.995 8.995 8.296 0.699 RESID 61 (S): N 114.344 114.344 117.539 -3.195 RESID 61 (S): HA 4.159 4.159 4.179 -0.020 RESID 61 (S): CA 62.002 62.002 62.283 -0.282 RESID 61 (S): CB 62.987 62.987 62.581 0.405 RESID 61 (S): H 7.880 7.880 8.480 -0.600 RESID 62 (Y): N 125.087 125.087 122.011 3.076 RESID 62 (Y): HA 4.299 4.299 4.312 -0.013 RESID 62 (Y): CA 62.205 62.205 60.219 1.986 RESID 62 (Y): CB 38.925 38.925 38.066 0.859 RESID 62 (Y): H 8.765 8.765 8.352 0.413 RESID 63 (I): N 111.338 111.338 116.428 -5.090 RESID 63 (I): HA 3.642 3.642 3.395 0.247 RESID 63 (I): CA 65.118 65.118 63.926 1.192 RESID 63 (I): CB 37.383 37.383 37.892 -0.509 RESID 63 (I): H 7.631 7.631 7.566 0.065 RESID 64 (E): N 121.049 121.049 122.195 -1.146 RESID 64 (E): HA 3.725 3.725 4.078 -0.353 RESID 64 (E): CA 60.895 60.895 60.186 0.709 RESID 64 (E): CB 30.238 30.238 29.638 0.600 RESID 64 (E): H 7.987 7.987 8.473 -0.486 RESID 65 (H): N 117.657 117.657 119.298 -1.641 RESID 65 (H): HA 4.438 4.438 4.331 0.107 RESID 65 (H): CA 59.022 59.022 59.486 -0.464 RESID 65 (H): CB 28.587 28.587 29.677 -1.089 RESID 65 (H): H 7.513 7.513 8.022 -0.509 RESID 66 (I): N 118.281 118.281 119.162 -0.881 RESID 66 (I): HA 3.427 3.427 3.472 -0.045 RESID 66 (I): CA 61.738 61.738 63.640 -1.902 RESID 66 (I): CB 35.086 35.086 36.074 -0.988 RESID 66 (I): H 7.924 7.924 7.652 0.272 RESID 67 (F): N 121.084 121.084 117.197 3.887 RESID 67 (F): HA 4.466 4.466 4.161 0.305 RESID 67 (F): CA 57.682 57.682 61.105 -3.422 RESID 67 (F): CB 36.678 36.678 37.570 -0.892 RESID 67 (F): H 8.737 8.737 7.911 0.826 RESID 68 (E): N 120.739 120.739 119.894 0.845 RESID 68 (E): HA 4.086 4.086 4.092 -0.006 RESID 68 (E): CA 60.100 60.100 59.005 1.095 RESID 68 (E): CB 29.735 29.735 29.507 0.228 RESID 68 (E): H 8.228 8.228 7.447 0.781 RESID 69 (I): N 117.535 117.535 114.150 3.385 RESID 69 (I): HA 4.040 4.040 3.914 0.126 RESID 69 (I): CA 64.231 64.231 63.081 1.150 RESID 69 (I): CB 37.627 37.627 37.940 -0.313 RESID 69 (I): H 8.393 8.393 7.887 0.506 RESID 70 (S): N 115.058 115.058 116.560 -1.502 RESID 70 (S): HA 4.419 4.419 4.370 0.049 RESID 70 (S): CA 58.502 58.502 58.174 0.328 RESID 70 (S): CB 63.029 63.029 64.147 -1.118 RESID 70 (S): H 7.857 7.857 7.848 0.009 RESID 71 (R): N 115.621 115.621 125.307 -9.686 RESID 71 (R): HA 3.902 3.902 4.246 -0.344 RESID 71 (R): CA 56.452 56.452 56.164 0.288 RESID 71 (R): CB 26.350 26.350 27.809 -1.459 RESID 71 (R): H 7.753 7.753 8.797 -1.044 RESID 72 (R): N 115.226 115.226 119.277 -4.051 RESID 72 (R): HA 5.074 5.074 4.942 0.132 RESID 72 (R): CA 49.613 49.613 53.914 -4.301 RESID 72 (R): CB 28.562 28.562 31.113 -2.551 RESID 72 (R): H 8.006 8.006 8.479 -0.473 RESID 73 (P): HA 4.337 4.337 4.455 -0.118 RESID 73 (P): CA 64.698 64.698 64.697 0.001 RESID 73 (P): CB 31.329 31.329 31.791 -0.462 RESID 74 (D): N 118.600 118.600 119.393 -0.793 RESID 74 (D): HA 4.180 4.180 4.399 -0.219 RESID 74 (D): CA 55.990 55.990 57.710 -1.720 RESID 74 (D): CB 38.035 38.035 40.005 -1.970 RESID 74 (D): H 9.152 9.152 8.570 0.582 RESID 75 (L): N 120.762 120.762 120.219 0.543 RESID 75 (L): HA 3.907 3.907 3.987 -0.080 RESID 75 (L): CA 56.362 56.362 56.923 -0.561 RESID 75 (L): CB 38.639 38.639 41.262 -2.623 RESID 75 (L): H 7.044 7.044 7.535 -0.491 RESID 76 (L): N 118.917 118.917 120.605 -1.688 RESID 76 (L): HA 4.118 4.118 4.020 0.098 RESID 76 (L): CA 58.853 58.853 58.758 0.096 RESID 76 (L): CB 42.606 42.606 41.501 1.105 RESID 76 (L): H 7.850 7.850 7.700 0.150 RESID 77 (T): N 114.574 114.574 115.499 -0.925 RESID 77 (T): HA 3.830 3.830 3.861 -0.031 RESID 77 (T): CA 66.882 66.882 67.088 -0.206 RESID 77 (T): CB 68.991 68.991 68.482 0.509 RESID 77 (T): H 8.287 8.287 8.098 0.189 RESID 78 (M): N 118.873 118.873 119.067 -0.194 RESID 78 (M): HA 4.155 4.155 4.118 0.037 RESID 78 (M): CA 59.838 59.838 59.353 0.485 RESID 78 (M): CB 32.697 32.697 32.224 0.473 RESID 78 (M): H 7.032 7.032 7.568 -0.536 RESID 79 (V): N 120.046 120.046 119.893 0.153 RESID 79 (V): HA 3.721 3.721 3.770 -0.049 RESID 79 (V): CA 66.981 66.981 67.006 -0.025 RESID 79 (V): CB 32.032 32.032 31.359 0.673 RESID 79 (V): H 7.633 7.633 7.542 0.091 RESID 80 (V): N 121.510 121.510 121.042 0.468 RESID 80 (V): HA 3.541 3.541 3.727 -0.186 RESID 80 (V): CA 67.105 67.105 66.444 0.661 RESID 80 (V): CB 31.847 31.847 30.664 1.183 RESID 80 (V): H 8.601 8.601 8.635 -0.034 RESID 81 (D): N 121.760 121.760 120.098 1.662 RESID 81 (D): HA 4.353 4.353 4.308 0.045 RESID 81 (D): CA 57.676 57.676 57.634 0.042 RESID 81 (D): CB 40.571 40.571 41.005 -0.435 RESID 81 (D): H 8.677 8.677 8.528 0.149 RESID 82 (Y): N 121.025 121.025 121.244 -0.219 RESID 82 (Y): HA 4.187 4.187 4.084 0.103 RESID 82 (Y): CA 61.503 61.503 61.371 0.132 RESID 82 (Y): CB 38.623 38.623 38.450 0.173 RESID 82 (Y): H 7.608 7.608 8.033 -0.425 RESID 83 (R): N 119.379 119.379 118.462 0.917 RESID 83 (R): HA 3.671 3.671 3.749 -0.078 RESID 83 (R): CA 59.877 59.877 59.189 0.688 RESID 83 (R): CB 30.378 30.378 29.591 0.787 RESID 83 (R): H 8.596 8.596 8.160 0.436 RESID 84 (T): N 113.330 113.330 116.226 -2.896 RESID 84 (T): HA 3.946 3.946 4.045 -0.099 RESID 84 (T): CA 65.316 65.316 67.064 -1.748 RESID 84 (T): CB 69.273 69.273 68.603 0.670 RESID 84 (T): H 8.305 8.305 7.865 0.440 RESID 85 (R): N 121.457 121.457 122.326 -0.869 RESID 85 (R): HA 4.057 4.057 4.126 -0.069 RESID 85 (R): CA 58.905 58.905 58.976 -0.071 RESID 85 (R): CB 30.805 30.805 28.950 1.855 RESID 85 (R): H 7.949 7.949 8.453 -0.504 RESID 86 (V): N 117.232 117.232 119.937 -2.705 RESID 86 (V): HA 3.797 3.797 3.758 0.039 RESID 86 (V): CA 64.264 64.264 66.126 -1.862 RESID 86 (V): CB 31.707 31.707 31.387 0.320 RESID 86 (V): H 7.962 7.962 7.814 0.148 RESID 87 (L): N 120.870 120.870 122.138 -1.268 RESID 87 (L): HA 4.158 4.158 3.993 0.165 RESID 87 (L): CA 56.056 56.056 58.197 -2.141 RESID 87 (L): CB 41.733 41.733 41.132 0.601 RESID 87 (L): H 7.463 7.463 7.383 0.080 RESID 88 (K): N 118.925 118.925 118.258 0.667 RESID 88 (K): HA 4.168 4.168 4.183 -0.015 RESID 88 (K): CA 56.689 56.689 58.031 -1.342 RESID 88 (K): CB 32.122 32.122 32.639 -0.517 RESID 88 (K): H 7.602 7.602 8.010 -0.408 RESID 89 (I): N 120.845 120.845 119.663 1.182 RESID 89 (I): HA 4.049 4.049 3.902 0.147 RESID 89 (I): CA 61.867 61.867 62.857 -0.990 RESID 89 (I): CB 38.660 38.660 38.531 0.129 RESID 89 (I): H 7.882 7.882 7.621 0.261 N HA C CA CB H RESID 3 (E): 0.721 0.143 ----- 0.063 0.258 -0.684 RESID 4 (Y): 2.877 0.576 ----- 0.649 0.743 0.067 RESID 5 (G): -0.194 ----- ----- -0.199 ----- -0.148 RESID 6 (T): 0.061 -0.221 ----- 0.837 -0.528 0.122 RESID 7 (L): 0.292 0.447 ----- 0.084 -1.210 -0.758 RESID 8 (L): -2.318 -0.057 ----- 0.254 0.371 -0.199 RESID 9 (Q): 1.266 -0.056 ----- -0.332 0.777 0.129 RESID 10 (D): 2.164 -0.020 ----- 0.100 -0.657 0.442 RESID 11 (L): 2.777 -0.417 ----- 0.909 2.250 1.289 RESID 12 (T): -2.363 -0.177 ----- 0.858 0.194 0.319 RESID 13 (N): 0.580 0.039 ----- -1.097 0.071 -0.141 RESID 14 (N): 2.090 0.102 ----- 0.507 2.200 0.152 RESID 15 (I): -1.305 0.602 ----- 0.599 4.519 -0.132 RESID 16 (T): 0.954 -0.028 ----- 0.465 0.005 1.344 RESID 17 (L): -1.535 0.142 ----- -0.094 -0.197 -0.232 RESID 18 (E): -0.239 -0.034 ----- 0.301 0.340 -0.219 RESID 19 (D): 0.613 -0.191 ----- -0.925 0.625 -0.476 RESID 20 (L): 0.661 -0.231 ----- -1.363 -0.500 -0.071 RESID 21 (E): -1.049 0.047 ----- -0.328 -0.144 -0.792 RESID 22 (Q): -1.982 -0.016 ----- -0.265 -0.367 -0.704 RESID 23 (L): 1.047 -0.150 ----- 0.417 -1.682 -0.103 RESID 24 (K): -2.728 0.028 ----- 0.897 -0.192 -0.080 RESID 25 (S): 0.650 -0.029 ----- 0.040 -0.073 -0.066 RESID 26 (A): -1.183 0.042 ----- -0.605 0.204 -0.279 RESID 27 (C): -2.430 0.220 ----- -1.502 1.805 -0.946 RESID 28 (K): -2.725 -0.054 ----- -0.920 -0.064 0.320 RESID 29 (E): 1.142 -0.084 ----- -0.074 -0.628 0.006 RESID 30 (D): -0.592 -0.027 ----- 0.246 -0.162 -0.266 RESID 31 (I): -5.246 -0.295 ----- 0.576 -1.283 -1.005 RESID 32 (P): ----- -0.162 ----- 0.133 -0.024 ----- RESID 33 (S): 1.053 0.235 ----- -0.927 -0.000 -0.094 RESID 34 (E): 2.032 0.142 ----- -0.840 -0.658 0.672 RESID 35 (K): 0.218 0.367 ----- -2.060 0.598 -0.082 RESID 36 (S): -0.829 -0.410 ----- 0.126 -0.069 -0.715 RESID 37 (E): -2.541 -0.050 ----- -0.738 0.308 0.578 RESID 38 (E): -1.034 -0.134 ----- 0.598 1.226 -0.287 RESID 39 (I): -1.580 -0.135 ----- -0.155 1.550 0.322 RESID 40 (T): -1.374 0.166 ----- -1.307 0.797 0.413 RESID 41 (T): -4.298 0.076 ----- -1.798 2.582 -0.095 RESID 42 (G): -2.769 ----- ----- 0.211 ----- 0.172 RESID 43 (S): -3.484 0.021 ----- -0.430 -0.647 -0.079 RESID 44 (A): -0.684 0.058 ----- -0.708 1.157 -0.407 RESID 45 (W): 2.304 -0.177 ----- 1.332 -1.617 0.237 RESID 46 (F): -1.638 0.267 ----- -0.283 -0.125 0.140 RESID 47 (S): -1.835 0.042 ----- 0.101 0.215 -0.587 RESID 48 (F): 0.081 0.036 ----- 0.961 0.166 0.151 RESID 49 (L): 0.308 0.156 ----- 0.198 0.001 -0.236 RESID 50 (E): 1.877 0.237 ----- 0.181 1.250 -0.070 RESID 51 (S): 2.810 -0.154 ----- 0.105 -0.799 0.604 RESID 52 (H): 0.452 -0.242 ----- 2.721 -3.067 -0.308 RESID 53 (N): -4.374 -0.211 ----- 1.606 -0.527 -0.941 RESID 54 (K): -5.361 -0.133 ----- -1.787 0.119 0.388 RESID 55 (L): 0.252 -0.349 ----- 0.166 3.369 -0.399 RESID 56 (D): -4.334 -0.322 ----- -1.045 -0.572 -0.664 RESID 57 (K): -2.536 -0.807 ----- -0.007 -0.636 -0.667 RESID 58 (D): 5.272 0.694 ----- -0.306 2.657 0.132 RESID 59 (N): 2.569 0.298 ----- -0.342 0.173 -0.172 RESID 60 (L): 5.512 -0.424 ----- -2.148 -0.253 0.699 RESID 61 (S): -3.195 -0.020 ----- -0.282 0.405 -0.600 RESID 62 (Y): 3.076 -0.013 ----- 1.986 0.859 0.413 RESID 63 (I): -5.090 0.247 ----- 1.192 -0.509 0.065 RESID 64 (E): -1.146 -0.353 ----- 0.709 0.600 -0.486 RESID 65 (H): -1.641 0.107 ----- -0.464 -1.089 -0.509 RESID 66 (I): -0.881 -0.045 ----- -1.902 -0.988 0.272 RESID 67 (F): 3.887 0.305 ----- -3.422 -0.892 0.826 RESID 68 (E): 0.845 -0.006 ----- 1.095 0.228 0.781 RESID 69 (I): 3.385 0.126 ----- 1.150 -0.313 0.506 RESID 70 (S): -1.502 0.049 ----- 0.328 -1.118 0.009 RESID 71 (R): -9.686 -0.344 ----- 0.288 -1.459 -1.044 RESID 72 (R): -4.051 0.132 ----- -4.301 -2.551 -0.473 RESID 73 (P): ----- -0.118 ----- 0.001 -0.462 ----- RESID 74 (D): -0.793 -0.219 ----- -1.720 -1.970 0.582 RESID 75 (L): 0.543 -0.080 ----- -0.561 -2.623 -0.491 RESID 76 (L): -1.688 0.098 ----- 0.096 1.105 0.150 RESID 77 (T): -0.925 -0.031 ----- -0.206 0.509 0.189 RESID 78 (M): -0.194 0.037 ----- 0.485 0.473 -0.536 RESID 79 (V): 0.153 -0.049 ----- -0.025 0.673 0.091 RESID 80 (V): 0.468 -0.186 ----- 0.661 1.183 -0.034 RESID 81 (D): 1.662 0.045 ----- 0.042 -0.435 0.149 RESID 82 (Y): -0.219 0.103 ----- 0.132 0.173 -0.425 RESID 83 (R): 0.917 -0.078 ----- 0.688 0.787 0.436 RESID 84 (T): -2.896 -0.099 ----- -1.748 0.670 0.440 RESID 85 (R): -0.869 -0.069 ----- -0.071 1.855 -0.504 RESID 86 (V): -2.705 0.039 ----- -1.862 0.320 0.148 RESID 87 (L): -1.268 0.165 ----- -2.141 0.601 0.080 RESID 88 (K): 0.667 -0.015 ----- -1.342 -0.517 -0.408 RESID 89 (I): 1.182 0.147 ----- -0.990 0.129 0.261 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 86 Average Difference: 0.513 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 86 Average Difference: 0.008 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 88 Average Difference: 0.215 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 86 Average Difference: -0.116 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 86 Average Difference: 0.054 +/- 0.483 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.256 0.128 RESID 2 (A): HA 4.199 4.199 4.180 0.019 RESID 2 (A): CA 54.652 54.652 54.981 -0.329 RESID 2 (A): CB 18.385 18.385 17.632 0.753 RESID 2 (A): H 8.326 8.326 8.503 -0.177 RESID 3 (E): N 118.800 118.800 117.822 0.978 RESID 3 (E): HA 4.198 4.198 4.139 0.059 RESID 3 (E): CA 59.404 59.404 59.387 0.017 RESID 3 (E): CB 29.556 29.556 29.009 0.547 RESID 3 (E): H 8.411 8.411 9.072 -0.661 RESID 4 (Y): N 123.838 123.838 120.741 3.097 RESID 4 (Y): HA 4.004 4.004 3.770 0.234 RESID 4 (Y): CA 60.632 60.632 60.371 0.261 RESID 4 (Y): CB 38.402 38.402 37.767 0.634 RESID 4 (Y): H 8.448 8.448 8.407 0.041 RESID 5 (G): N 105.816 105.816 106.273 -0.457 RESID 5 (G): CA 47.142 47.142 47.464 -0.322 RESID 5 (G): H 8.250 8.250 8.388 -0.138 RESID 6 (T): N 119.523 119.523 119.347 0.176 RESID 6 (T): HA 3.802 3.802 3.858 -0.056 RESID 6 (T): CA 66.449 66.449 65.890 0.559 RESID 6 (T): CB 68.391 68.391 68.945 -0.554 RESID 6 (T): H 7.868 7.868 7.669 0.199 RESID 7 (L): N 123.502 123.502 123.255 0.247 RESID 7 (L): HA 4.239 4.239 3.820 0.419 RESID 7 (L): CA 58.225 58.225 58.033 0.192 RESID 7 (L): CB 39.753 39.753 41.135 -1.382 RESID 7 (L): H 7.594 7.594 8.112 -0.518 RESID 8 (L): N 115.222 115.222 117.694 -2.472 RESID 8 (L): HA 3.273 3.273 3.320 -0.047 RESID 8 (L): CA 58.134 58.134 58.498 -0.364 RESID 8 (L): CB 40.136 40.136 40.103 0.033 RESID 8 (L): H 7.654 7.654 7.750 -0.096 RESID 9 (Q): N 120.743 120.743 118.919 1.824 RESID 9 (Q): HA 3.879 3.879 3.935 -0.056 RESID 9 (Q): CA 58.776 58.776 59.287 -0.511 RESID 9 (Q): CB 28.928 28.928 28.080 0.848 RESID 9 (Q): H 7.688 7.688 7.523 0.165 RESID 10 (D): N 122.554 122.554 120.580 1.974 RESID 10 (D): HA 4.333 4.333 4.352 -0.019 RESID 10 (D): CA 57.677 57.677 57.626 0.051 RESID 10 (D): CB 39.937 39.937 40.646 -0.709 RESID 10 (D): H 8.656 8.656 8.144 0.512 RESID 11 (L): N 119.408 119.408 117.582 1.826 RESID 11 (L): HA 3.886 3.886 4.197 -0.311 RESID 11 (L): CA 58.485 58.485 58.059 0.426 RESID 11 (L): CB 43.253 43.253 41.075 2.178 RESID 11 (L): H 8.805 8.805 7.775 1.030 RESID 12 (T): N 113.945 113.945 115.832 -1.887 RESID 12 (T): HA 3.875 3.875 4.054 -0.179 RESID 12 (T): CA 67.829 67.829 66.860 0.969 RESID 12 (T): CB 68.521 68.521 68.310 0.211 RESID 12 (T): H 8.305 8.305 8.151 0.154 RESID 13 (N): N 119.138 119.138 118.610 0.528 RESID 13 (N): HA 4.590 4.590 4.601 -0.011 RESID 13 (N): CA 54.650 54.650 55.656 -1.006 RESID 13 (N): CB 38.263 38.263 38.204 0.059 RESID 13 (N): H 8.180 8.180 8.414 -0.234 RESID 14 (N): N 117.905 117.905 116.356 1.549 RESID 14 (N): HA 4.826 4.826 4.697 0.129 RESID 14 (N): CA 53.358 53.358 53.461 -0.103 RESID 14 (N): CB 41.458 41.458 39.471 1.987 RESID 14 (N): H 7.778 7.778 7.751 0.027 RESID 15 (I): N 120.690 120.690 121.739 -1.049 RESID 15 (I): HA 4.711 4.711 4.116 0.595 RESID 15 (I): CA 60.877 60.877 60.749 0.128 RESID 15 (I): CB 41.344 41.344 36.566 4.778 RESID 15 (I): H 7.234 7.234 7.122 0.112 RESID 16 (T): N 120.066 120.066 118.360 1.706 RESID 16 (T): HA 4.536 4.536 4.560 -0.024 RESID 16 (T): CA 60.804 60.804 59.826 0.978 RESID 16 (T): CB 71.263 71.263 71.848 -0.585 RESID 16 (T): H 9.188 9.188 7.778 1.410 RESID 17 (L): N 121.043 121.043 122.989 -1.946 RESID 17 (L): HA 3.996 3.996 3.938 0.058 RESID 17 (L): CA 58.693 58.693 58.819 -0.126 RESID 17 (L): CB 41.327 41.327 40.863 0.464 RESID 17 (L): H 8.662 8.662 8.898 -0.235 RESID 18 (E): N 118.968 118.968 118.795 0.173 RESID 18 (E): HA 3.947 3.947 3.972 -0.025 RESID 18 (E): CA 59.986 59.986 59.603 0.383 RESID 18 (E): CB 29.148 29.148 29.245 -0.097 RESID 18 (E): H 8.374 8.374 8.656 -0.282 RESID 19 (D): N 121.542 121.542 120.899 0.643 RESID 19 (D): HA 4.143 4.143 4.322 -0.179 RESID 19 (D): CA 56.591 56.591 57.600 -1.009 RESID 19 (D): CB 41.312 41.312 40.674 0.638 RESID 19 (D): H 7.857 7.857 8.438 -0.581 RESID 20 (L): N 120.904 120.904 120.202 0.702 RESID 20 (L): HA 3.417 3.417 3.668 -0.251 RESID 20 (L): CA 56.914 56.914 58.239 -1.325 RESID 20 (L): CB 41.102 41.102 41.519 -0.417 RESID 20 (L): H 8.412 8.412 8.508 -0.096 RESID 21 (E): N 117.187 117.187 118.065 -0.878 RESID 21 (E): HA 3.798 3.798 3.795 0.003 RESID 21 (E): CA 59.271 59.271 59.627 -0.356 RESID 21 (E): CB 28.917 28.917 28.738 0.179 RESID 21 (E): H 7.462 7.462 8.184 -0.722 RESID 22 (Q): N 118.617 118.617 119.925 -1.308 RESID 22 (Q): HA 4.019 4.019 4.063 -0.044 RESID 22 (Q): CA 58.587 58.587 58.856 -0.269 RESID 22 (Q): CB 28.235 28.235 28.566 -0.331 RESID 22 (Q): H 7.135 7.135 7.631 -0.496 RESID 23 (L): N 121.325 121.325 120.548 0.777 RESID 23 (L): HA 3.705 3.705 3.787 -0.082 RESID 23 (L): CA 57.785 57.785 57.862 -0.077 RESID 23 (L): CB 39.620 39.620 41.203 -1.583 RESID 23 (L): H 7.833 7.833 8.076 -0.243 RESID 24 (K): N 116.045 116.045 118.651 -2.606 RESID 24 (K): HA 3.650 3.650 3.696 -0.046 RESID 24 (K): CA 60.545 60.545 58.579 1.966 RESID 24 (K): CB 31.812 31.812 31.515 0.297 RESID 24 (K): H 8.307 8.307 8.342 -0.035 RESID 25 (S): N 116.071 116.071 115.386 0.685 RESID 25 (S): HA 4.111 4.111 4.148 -0.037 RESID 25 (S): CA 61.557 61.557 61.468 0.089 RESID 25 (S): CB 62.565 62.565 62.696 -0.131 RESID 25 (S): H 7.781 7.781 7.816 -0.035 RESID 26 (A): N 123.448 123.448 124.485 -1.037 RESID 26 (A): HA 4.175 4.175 4.010 0.165 RESID 26 (A): CA 54.249 54.249 54.803 -0.554 RESID 26 (A): CB 18.713 18.713 18.326 0.387 RESID 26 (A): H 7.735 7.735 7.930 -0.195 RESID 27 (C): N 113.480 113.480 116.452 -2.972 RESID 27 (C): HA 4.631 4.631 4.407 0.224 RESID 27 (C): CA 59.381 59.381 59.368 0.013 RESID 27 (C): CB 28.634 28.634 26.169 2.465 RESID 27 (C): H 7.390 7.390 8.315 -0.925 RESID 28 (K): N 118.354 118.354 120.948 -2.594 RESID 28 (K): HA 3.945 3.945 4.007 -0.062 RESID 28 (K): CA 58.420 58.420 59.408 -0.988 RESID 28 (K): CB 31.547 31.547 31.439 0.108 RESID 28 (K): H 7.634 7.634 7.656 -0.022 RESID 29 (E): N 118.875 118.875 117.954 0.921 RESID 29 (E): HA 4.157 4.157 4.181 -0.024 RESID 29 (E): CA 58.240 58.240 58.211 0.029 RESID 29 (E): CB 28.864 28.864 29.584 -0.720 RESID 29 (E): H 8.552 8.552 8.515 0.037 RESID 30 (D): N 117.610 117.610 118.105 -0.495 RESID 30 (D): HA 4.588 4.588 4.731 -0.143 RESID 30 (D): CA 55.883 55.883 55.846 0.037 RESID 30 (D): CB 41.527 41.527 41.995 -0.468 RESID 30 (D): H 7.962 7.962 7.557 0.405 RESID 31 (I): N 116.930 116.930 121.843 -4.913 RESID 31 (I): HA 4.367 4.367 4.697 -0.330 RESID 31 (I): CA 58.033 58.033 57.563 0.470 RESID 31 (I): CB 38.769 38.769 39.509 -0.740 RESID 31 (I): H 7.317 7.317 8.257 -0.940 RESID 32 (P): HA 4.461 4.461 4.647 -0.186 RESID 32 (P): CA 62.845 62.845 62.856 -0.011 RESID 32 (P): CB 32.514 32.514 32.387 0.127 RESID 33 (S): N 119.808 119.808 119.279 0.529 RESID 33 (S): HA 4.141 4.141 3.924 0.217 RESID 33 (S): CA 61.125 61.125 62.187 -1.062 RESID 33 (S): CB 63.000 63.000 63.090 -0.090 RESID 33 (S): H 8.778 8.778 8.908 -0.130 RESID 34 (E): N 120.906 120.906 119.203 1.703 RESID 34 (E): HA 4.205 4.205 4.059 0.146 RESID 34 (E): CA 58.700 58.700 59.811 -1.111 RESID 34 (E): CB 28.712 28.712 29.363 -0.651 RESID 34 (E): H 9.336 9.336 8.698 0.638 RESID 35 (K): N 117.698 117.698 117.587 0.111 RESID 35 (K): HA 4.347 4.347 4.180 0.167 RESID 35 (K): CA 55.460 55.460 57.726 -2.266 RESID 35 (K): CB 32.257 32.257 31.606 0.651 RESID 35 (K): H 7.659 7.659 7.892 -0.233 RESID 36 (S): N 114.472 114.472 115.258 -0.786 RESID 36 (S): HA 3.652 3.652 4.103 -0.451 RESID 36 (S): CA 61.450 61.450 61.330 0.120 RESID 36 (S): CB 62.820 62.820 62.729 0.091 RESID 36 (S): H 7.732 7.732 8.453 -0.721 RESID 37 (E): N 118.258 118.258 122.113 -3.855 RESID 37 (E): HA 3.970 3.970 4.088 -0.118 RESID 37 (E): CA 58.113 58.113 58.838 -0.725 RESID 37 (E): CB 29.544 29.544 29.199 0.345 RESID 37 (E): H 8.187 8.187 7.873 0.314 RESID 38 (E): N 115.652 115.652 117.201 -1.549 RESID 38 (E): HA 4.196 4.196 4.362 -0.166 RESID 38 (E): CA 56.494 56.494 55.839 0.655 RESID 38 (E): CB 30.102 30.102 28.994 1.108 RESID 38 (E): H 7.472 7.472 7.911 -0.439 RESID 39 (I): N 121.367 121.367 123.748 -2.381 RESID 39 (I): HA 3.985 3.985 4.150 -0.165 RESID 39 (I): CA 60.919 60.919 60.940 -0.021 RESID 39 (I): CB 37.404 37.404 35.966 1.438 RESID 39 (I): H 7.504 7.504 7.271 0.233 RESID 40 (T): N 115.102 115.102 116.600 -1.498 RESID 40 (T): HA 4.459 4.459 4.338 0.121 RESID 40 (T): CA 61.169 61.169 62.709 -1.540 RESID 40 (T): CB 69.913 69.913 69.339 0.574 RESID 40 (T): H 8.173 8.173 7.731 0.442 RESID 41 (T): N 108.664 108.664 112.703 -4.039 RESID 41 (T): HA 4.602 4.602 4.560 0.042 RESID 41 (T): CA 59.116 59.116 61.096 -1.980 RESID 41 (T): CB 73.442 73.442 70.757 2.685 RESID 41 (T): H 7.104 7.104 7.305 -0.201 RESID 42 (G): N 109.200 109.200 111.342 -2.142 RESID 42 (G): CA 47.511 47.511 47.222 0.289 RESID 42 (G): H 9.196 9.196 9.029 0.167 RESID 43 (S): N 114.564 114.564 118.035 -3.471 RESID 43 (S): HA 4.360 4.360 4.325 0.035 RESID 43 (S): CA 61.523 61.523 61.846 -0.323 RESID 43 (S): CB 62.448 62.448 63.181 -0.733 RESID 43 (S): H 8.208 8.208 8.334 -0.126 RESID 44 (A): N 123.757 123.757 123.974 -0.217 RESID 44 (A): HA 4.281 4.281 4.189 0.092 RESID 44 (A): CA 54.526 54.526 55.464 -0.938 RESID 44 (A): CB 19.333 19.333 18.097 1.236 RESID 44 (A): H 7.964 7.964 8.561 -0.597 RESID 45 (W): N 122.904 122.904 120.472 2.432 RESID 45 (W): HA 4.228 4.228 4.414 -0.186 RESID 45 (W): CA 61.630 61.630 60.064 1.566 RESID 45 (W): CB 27.524 27.524 29.210 -1.686 RESID 45 (W): H 8.001 8.001 7.622 0.379 RESID 46 (F): N 116.699 116.699 118.439 -1.740 RESID 46 (F): HA 3.886 3.886 3.592 0.294 RESID 46 (F): CA 61.692 61.692 62.016 -0.324 RESID 46 (F): CB 37.845 37.845 38.054 -0.209 RESID 46 (F): H 8.250 8.250 7.936 0.314 RESID 47 (S): N 113.740 113.740 116.107 -2.367 RESID 47 (S): HA 4.419 4.419 4.519 -0.100 RESID 47 (S): CA 61.723 61.723 61.635 0.088 RESID 47 (S): CB 62.769 62.769 62.663 0.107 RESID 47 (S): H 8.331 8.331 8.898 -0.567 RESID 48 (F): N 124.310 124.310 124.221 0.089 RESID 48 (F): HA 4.252 4.252 4.176 0.076 RESID 48 (F): CA 61.787 61.787 61.002 0.785 RESID 48 (F): CB 38.931 38.931 38.771 0.160 RESID 48 (F): H 8.175 8.175 8.068 0.107 RESID 49 (L): N 120.565 120.565 120.412 0.153 RESID 49 (L): HA 3.522 3.522 3.313 0.209 RESID 49 (L): CA 58.233 58.233 57.962 0.271 RESID 49 (L): CB 41.525 41.525 41.312 0.213 RESID 49 (L): H 8.212 8.212 8.378 -0.166 RESID 50 (E): N 120.639 120.639 117.674 2.965 RESID 50 (E): HA 4.576 4.576 4.177 0.399 RESID 50 (E): CA 59.176 59.176 58.855 0.321 RESID 50 (E): CB 30.624 30.624 29.511 1.113 RESID 50 (E): H 8.702 8.702 8.669 0.033 RESID 51 (S): N 116.044 116.044 113.018 3.026 RESID 51 (S): HA 4.178 4.178 4.282 -0.104 RESID 51 (S): CA 60.575 60.575 60.428 0.147 RESID 51 (S): CB 62.881 62.881 63.635 -0.754 RESID 51 (S): H 8.272 8.272 7.654 0.618 RESID 52 (H): N 118.134 118.134 118.383 -0.249 RESID 52 (H): HA 4.404 4.404 4.554 -0.150 RESID 52 (H): CA 56.417 56.417 53.827 2.590 RESID 52 (H): CB 28.420 28.420 31.047 -2.627 RESID 52 (H): H 7.217 7.217 7.348 -0.131 RESID 53 (N): N 113.597 113.597 120.218 -6.621 RESID 53 (N): HA 4.510 4.510 4.649 -0.139 RESID 53 (N): CA 54.805 54.805 53.732 1.073 RESID 53 (N): CB 36.763 36.763 37.211 -0.448 RESID 53 (N): H 7.893 7.893 8.830 -0.937 RESID 54 (K): N 113.123 113.123 118.716 -5.593 RESID 54 (K): HA 4.235 4.235 4.260 -0.025 RESID 54 (K): CA 54.263 54.263 55.487 -1.224 RESID 54 (K): CB 33.545 33.545 33.123 0.422 RESID 54 (K): H 8.082 8.082 7.665 0.417 RESID 55 (L): N 120.215 120.215 119.922 0.293 RESID 55 (L): HA 4.655 4.655 4.507 0.148 RESID 55 (L): CA 55.267 55.267 54.975 0.292 RESID 55 (L): CB 46.377 46.377 43.537 2.840 RESID 55 (L): H 6.882 6.882 7.291 -0.409 RESID 56 (D): N 120.831 120.831 127.626 -6.795 RESID 56 (D): HA 4.392 4.392 4.709 -0.317 RESID 56 (D): CA 53.666 53.666 54.190 -0.524 RESID 56 (D): CB 42.315 42.315 42.589 -0.274 RESID 56 (D): H 8.078 8.078 8.474 -0.396 RESID 57 (K): N 115.203 115.203 119.170 -3.967 RESID 57 (K): HA 3.365 3.365 3.941 -0.576 RESID 57 (K): CA 58.652 58.652 59.446 -0.794 RESID 57 (K): CB 31.318 31.318 32.005 -0.687 RESID 57 (K): H 7.958 7.958 8.572 -0.614 RESID 58 (D): N 118.074 118.074 116.396 1.678 RESID 58 (D): HA 4.957 4.957 4.413 0.544 RESID 58 (D): CA 54.283 54.283 55.249 -0.966 RESID 58 (D): CB 43.059 43.059 40.978 2.081 RESID 58 (D): H 8.336 8.336 8.247 0.089 RESID 59 (N): N 119.835 119.835 118.457 1.378 RESID 59 (N): HA 4.960 4.960 4.715 0.245 RESID 59 (N): CA 52.729 52.729 53.600 -0.871 RESID 59 (N): CB 38.877 38.877 38.498 0.379 RESID 59 (N): H 7.850 7.850 8.109 -0.259 RESID 60 (L): N 125.541 125.541 119.719 5.822 RESID 60 (L): HA 4.560 4.560 5.064 -0.504 RESID 60 (L): CA 54.248 54.248 56.063 -1.815 RESID 60 (L): CB 42.190 42.190 43.470 -1.280 RESID 60 (L): H 8.995 8.995 8.156 0.839 RESID 61 (S): N 114.344 114.344 118.020 -3.676 RESID 61 (S): HA 4.159 4.159 4.183 -0.024 RESID 61 (S): CA 62.002 62.002 62.399 -0.397 RESID 61 (S): CB 62.987 62.987 62.596 0.391 RESID 61 (S): H 7.880 7.880 8.428 -0.548 RESID 62 (Y): N 125.087 125.087 122.105 2.982 RESID 62 (Y): HA 4.299 4.299 4.268 0.031 RESID 62 (Y): CA 62.205 62.205 61.400 0.805 RESID 62 (Y): CB 38.925 38.925 38.424 0.501 RESID 62 (Y): H 8.765 8.765 8.203 0.562 RESID 63 (I): N 111.338 111.338 116.074 -4.736 RESID 63 (I): HA 3.642 3.642 3.795 -0.153 RESID 63 (I): CA 65.118 65.118 64.138 0.980 RESID 63 (I): CB 37.383 37.383 38.203 -0.820 RESID 63 (I): H 7.631 7.631 7.889 -0.258 RESID 64 (E): N 121.049 121.049 121.968 -0.919 RESID 64 (E): HA 3.725 3.725 4.118 -0.393 RESID 64 (E): CA 60.895 60.895 60.152 0.743 RESID 64 (E): CB 30.238 30.238 29.653 0.585 RESID 64 (E): H 7.987 7.987 8.503 -0.516 RESID 65 (H): N 117.657 117.657 118.869 -1.212 RESID 65 (H): HA 4.438 4.438 4.270 0.168 RESID 65 (H): CA 59.022 59.022 59.445 -0.423 RESID 65 (H): CB 28.587 28.587 29.613 -1.026 RESID 65 (H): H 7.513 7.513 7.831 -0.318 RESID 66 (I): N 118.281 118.281 118.923 -0.642 RESID 66 (I): HA 3.427 3.427 3.413 0.014 RESID 66 (I): CA 61.738 61.738 63.511 -1.773 RESID 66 (I): CB 35.086 35.086 36.205 -1.119 RESID 66 (I): H 7.924 7.924 7.432 0.492 RESID 67 (F): N 121.084 121.084 116.623 4.461 RESID 67 (F): HA 4.466 4.466 4.151 0.315 RESID 67 (F): CA 57.682 57.682 61.129 -3.447 RESID 67 (F): CB 36.678 36.678 37.730 -1.052 RESID 67 (F): H 8.737 8.737 8.092 0.645 RESID 68 (E): N 120.739 120.739 120.123 0.616 RESID 68 (E): HA 4.086 4.086 4.068 0.018 RESID 68 (E): CA 60.100 60.100 58.985 1.115 RESID 68 (E): CB 29.735 29.735 30.054 -0.319 RESID 68 (E): H 8.228 8.228 7.662 0.566 RESID 69 (I): N 117.535 117.535 113.787 3.748 RESID 69 (I): HA 4.040 4.040 3.863 0.177 RESID 69 (I): CA 64.231 64.231 63.415 0.816 RESID 69 (I): CB 37.627 37.627 37.952 -0.325 RESID 69 (I): H 8.393 8.393 7.775 0.618 RESID 70 (S): N 115.058 115.058 115.841 -0.783 RESID 70 (S): HA 4.419 4.419 4.363 0.056 RESID 70 (S): CA 58.502 58.502 57.185 1.317 RESID 70 (S): CB 63.029 63.029 64.232 -1.203 RESID 70 (S): H 7.857 7.857 7.806 0.051 RESID 71 (R): N 115.621 115.621 126.689 -11.068 RESID 71 (R): HA 3.902 3.902 4.276 -0.374 RESID 71 (R): CA 56.452 56.452 56.196 0.256 RESID 71 (R): CB 26.350 26.350 27.816 -1.466 RESID 71 (R): H 7.753 7.753 8.717 -0.964 RESID 72 (R): N 115.226 115.226 119.576 -4.350 RESID 72 (R): HA 5.074 5.074 4.942 0.132 RESID 72 (R): CA 49.613 49.613 53.928 -4.315 RESID 72 (R): CB 28.562 28.562 31.174 -2.612 RESID 72 (R): H 8.006 8.006 8.516 -0.510 RESID 73 (P): HA 4.337 4.337 4.520 -0.183 RESID 73 (P): CA 64.698 64.698 64.895 -0.197 RESID 73 (P): CB 31.329 31.329 31.944 -0.615 RESID 74 (D): N 118.600 118.600 119.011 -0.411 RESID 74 (D): HA 4.180 4.180 4.423 -0.243 RESID 74 (D): CA 55.990 55.990 57.633 -1.643 RESID 74 (D): CB 38.035 38.035 39.955 -1.920 RESID 74 (D): H 9.152 9.152 8.706 0.446 RESID 75 (L): N 120.762 120.762 119.975 0.787 RESID 75 (L): HA 3.907 3.907 3.942 -0.035 RESID 75 (L): CA 56.362 56.362 57.141 -0.779 RESID 75 (L): CB 38.639 38.639 41.123 -2.484 RESID 75 (L): H 7.044 7.044 7.360 -0.316 RESID 76 (L): N 118.917 118.917 120.692 -1.775 RESID 76 (L): HA 4.118 4.118 4.018 0.100 RESID 76 (L): CA 58.853 58.853 58.877 -0.024 RESID 76 (L): CB 42.606 42.606 41.393 1.213 RESID 76 (L): H 7.850 7.850 7.811 0.039 RESID 77 (T): N 114.574 114.574 115.542 -0.968 RESID 77 (T): HA 3.830 3.830 3.967 -0.137 RESID 77 (T): CA 66.882 66.882 66.774 0.108 RESID 77 (T): CB 68.991 68.991 68.255 0.736 RESID 77 (T): H 8.287 8.287 8.263 0.024 RESID 78 (M): N 118.873 118.873 119.379 -0.506 RESID 78 (M): HA 4.155 4.155 4.190 -0.035 RESID 78 (M): CA 59.838 59.838 58.075 1.762 RESID 78 (M): CB 32.697 32.697 31.436 1.261 RESID 78 (M): H 7.032 7.032 7.757 -0.725 RESID 79 (V): N 120.046 120.046 119.811 0.235 RESID 79 (V): HA 3.721 3.721 3.846 -0.125 RESID 79 (V): CA 66.981 66.981 66.461 0.520 RESID 79 (V): CB 32.032 32.032 30.958 1.074 RESID 79 (V): H 7.633 7.633 7.793 -0.160 RESID 80 (V): N 121.510 121.510 122.164 -0.654 RESID 80 (V): HA 3.541 3.541 3.673 -0.132 RESID 80 (V): CA 67.105 67.105 67.024 0.081 RESID 80 (V): CB 31.847 31.847 31.410 0.437 RESID 80 (V): H 8.601 8.601 8.788 -0.187 RESID 81 (D): N 121.760 121.760 120.555 1.205 RESID 81 (D): HA 4.353 4.353 4.376 -0.023 RESID 81 (D): CA 57.676 57.676 57.402 0.274 RESID 81 (D): CB 40.571 40.571 40.257 0.314 RESID 81 (D): H 8.677 8.677 8.698 -0.021 RESID 82 (Y): N 121.025 121.025 121.678 -0.653 RESID 82 (Y): HA 4.187 4.187 4.072 0.115 RESID 82 (Y): CA 61.503 61.503 61.442 0.061 RESID 82 (Y): CB 38.623 38.623 38.565 0.058 RESID 82 (Y): H 7.608 7.608 8.111 -0.503 RESID 83 (R): N 119.379 119.379 118.680 0.699 RESID 83 (R): HA 3.671 3.671 3.774 -0.103 RESID 83 (R): CA 59.877 59.877 59.617 0.260 RESID 83 (R): CB 30.378 30.378 29.700 0.678 RESID 83 (R): H 8.596 8.596 8.526 0.070 RESID 84 (T): N 113.330 113.330 116.161 -2.831 RESID 84 (T): HA 3.946 3.946 4.062 -0.116 RESID 84 (T): CA 65.316 65.316 67.124 -1.808 RESID 84 (T): CB 69.273 69.273 68.590 0.683 RESID 84 (T): H 8.305 8.305 8.106 0.199 RESID 85 (R): N 121.457 121.457 122.637 -1.180 RESID 85 (R): HA 4.057 4.057 4.131 -0.074 RESID 85 (R): CA 58.905 58.905 58.900 0.005 RESID 85 (R): CB 30.805 30.805 28.808 1.997 RESID 85 (R): H 7.949 7.949 8.557 -0.608 RESID 86 (V): N 117.232 117.232 119.671 -2.439 RESID 86 (V): HA 3.797 3.797 3.735 0.062 RESID 86 (V): CA 64.264 64.264 66.171 -1.907 RESID 86 (V): CB 31.707 31.707 30.909 0.798 RESID 86 (V): H 7.962 7.962 8.021 -0.059 RESID 87 (L): N 120.870 120.870 122.159 -1.289 RESID 87 (L): HA 4.158 4.158 4.012 0.146 RESID 87 (L): CA 56.056 56.056 58.099 -2.043 RESID 87 (L): CB 41.733 41.733 41.715 0.018 RESID 87 (L): H 7.463 7.463 7.373 0.090 RESID 88 (K): N 118.925 118.925 118.307 0.618 RESID 88 (K): HA 4.168 4.168 4.159 0.009 RESID 88 (K): CA 56.689 56.689 58.247 -1.558 RESID 88 (K): CB 32.122 32.122 32.655 -0.533 RESID 88 (K): H 7.602 7.602 8.187 -0.585 RESID 89 (I): N 120.845 120.845 119.526 1.319 RESID 89 (I): HA 4.049 4.049 3.885 0.164 RESID 89 (I): CA 61.867 61.867 62.901 -1.034 RESID 89 (I): CB 38.660 38.660 38.522 0.138 RESID 89 (I): H 7.882 7.882 7.926 -0.044 N HA C CA CB H RESID 3 (E): 0.978 0.059 ----- 0.017 0.547 -0.661 RESID 4 (Y): 3.097 0.234 ----- 0.261 0.634 0.041 RESID 5 (G): -0.457 ----- ----- -0.322 ----- -0.138 RESID 6 (T): 0.176 -0.056 ----- 0.559 -0.554 0.199 RESID 7 (L): 0.247 0.419 ----- 0.192 -1.382 -0.518 RESID 8 (L): -2.472 -0.047 ----- -0.364 0.033 -0.096 RESID 9 (Q): 1.824 -0.056 ----- -0.511 0.848 0.165 RESID 10 (D): 1.974 -0.019 ----- 0.051 -0.709 0.512 RESID 11 (L): 1.826 -0.311 ----- 0.426 2.178 1.030 RESID 12 (T): -1.887 -0.179 ----- 0.969 0.211 0.154 RESID 13 (N): 0.528 -0.011 ----- -1.006 0.059 -0.234 RESID 14 (N): 1.549 0.129 ----- -0.103 1.987 0.027 RESID 15 (I): -1.049 0.595 ----- 0.128 4.778 0.112 RESID 16 (T): 1.706 -0.024 ----- 0.978 -0.585 1.410 RESID 17 (L): -1.946 0.058 ----- -0.126 0.464 -0.235 RESID 18 (E): 0.173 -0.025 ----- 0.383 -0.097 -0.282 RESID 19 (D): 0.643 -0.179 ----- -1.009 0.638 -0.581 RESID 20 (L): 0.702 -0.251 ----- -1.325 -0.417 -0.096 RESID 21 (E): -0.878 0.003 ----- -0.356 0.179 -0.722 RESID 22 (Q): -1.308 -0.044 ----- -0.269 -0.331 -0.496 RESID 23 (L): 0.777 -0.082 ----- -0.077 -1.583 -0.243 RESID 24 (K): -2.606 -0.046 ----- 1.966 0.297 -0.035 RESID 25 (S): 0.685 -0.037 ----- 0.089 -0.131 -0.035 RESID 26 (A): -1.037 0.165 ----- -0.554 0.387 -0.195 RESID 27 (C): -2.972 0.224 ----- 0.013 2.465 -0.925 RESID 28 (K): -2.594 -0.062 ----- -0.988 0.108 -0.022 RESID 29 (E): 0.921 -0.024 ----- 0.029 -0.720 0.037 RESID 30 (D): -0.495 -0.143 ----- 0.037 -0.468 0.405 RESID 31 (I): -4.913 -0.330 ----- 0.470 -0.740 -0.940 RESID 32 (P): ----- -0.186 ----- -0.011 0.127 ----- RESID 33 (S): 0.529 0.217 ----- -1.062 -0.090 -0.130 RESID 34 (E): 1.703 0.146 ----- -1.111 -0.651 0.638 RESID 35 (K): 0.111 0.167 ----- -2.266 0.651 -0.233 RESID 36 (S): -0.786 -0.451 ----- 0.120 0.091 -0.721 RESID 37 (E): -3.855 -0.118 ----- -0.725 0.345 0.314 RESID 38 (E): -1.549 -0.166 ----- 0.655 1.108 -0.439 RESID 39 (I): -2.381 -0.165 ----- -0.021 1.438 0.233 RESID 40 (T): -1.498 0.121 ----- -1.540 0.574 0.442 RESID 41 (T): -4.039 0.042 ----- -1.980 2.685 -0.201 RESID 42 (G): -2.142 ----- ----- 0.289 ----- 0.167 RESID 43 (S): -3.471 0.035 ----- -0.323 -0.733 -0.126 RESID 44 (A): -0.217 0.092 ----- -0.938 1.236 -0.597 RESID 45 (W): 2.432 -0.186 ----- 1.566 -1.686 0.379 RESID 46 (F): -1.740 0.294 ----- -0.324 -0.209 0.314 RESID 47 (S): -2.367 -0.100 ----- 0.088 0.107 -0.567 RESID 48 (F): 0.089 0.076 ----- 0.785 0.160 0.107 RESID 49 (L): 0.153 0.209 ----- 0.271 0.213 -0.166 RESID 50 (E): 2.965 0.399 ----- 0.321 1.113 0.033 RESID 51 (S): 3.026 -0.104 ----- 0.147 -0.754 0.618 RESID 52 (H): -0.249 -0.150 ----- 2.590 -2.627 -0.131 RESID 53 (N): -6.621 -0.139 ----- 1.073 -0.448 -0.937 RESID 54 (K): -5.593 -0.025 ----- -1.224 0.422 0.417 RESID 55 (L): 0.293 0.148 ----- 0.292 2.840 -0.409 RESID 56 (D): -6.795 -0.317 ----- -0.524 -0.274 -0.396 RESID 57 (K): -3.967 -0.576 ----- -0.794 -0.687 -0.614 RESID 58 (D): 1.678 0.544 ----- -0.966 2.081 0.089 RESID 59 (N): 1.378 0.245 ----- -0.871 0.379 -0.259 RESID 60 (L): 5.822 -0.504 ----- -1.815 -1.280 0.839 RESID 61 (S): -3.676 -0.024 ----- -0.397 0.391 -0.548 RESID 62 (Y): 2.982 0.031 ----- 0.805 0.501 0.562 RESID 63 (I): -4.736 -0.153 ----- 0.980 -0.820 -0.258 RESID 64 (E): -0.919 -0.393 ----- 0.743 0.585 -0.516 RESID 65 (H): -1.212 0.168 ----- -0.423 -1.026 -0.318 RESID 66 (I): -0.642 0.014 ----- -1.773 -1.119 0.492 RESID 67 (F): 4.461 0.315 ----- -3.447 -1.052 0.645 RESID 68 (E): 0.616 0.018 ----- 1.115 -0.319 0.566 RESID 69 (I): 3.748 0.177 ----- 0.816 -0.325 0.618 RESID 70 (S): -0.783 0.056 ----- 1.317 -1.203 0.051 RESID 71 (R): -11.068 -0.374 ----- 0.256 -1.466 -0.964 RESID 72 (R): -4.350 0.132 ----- -4.315 -2.612 -0.510 RESID 73 (P): ----- -0.183 ----- -0.197 -0.615 ----- RESID 74 (D): -0.411 -0.243 ----- -1.643 -1.920 0.446 RESID 75 (L): 0.787 -0.035 ----- -0.779 -2.484 -0.316 RESID 76 (L): -1.775 0.100 ----- -0.024 1.213 0.039 RESID 77 (T): -0.968 -0.137 ----- 0.108 0.736 0.024 RESID 78 (M): -0.506 -0.035 ----- 1.762 1.261 -0.725 RESID 79 (V): 0.235 -0.125 ----- 0.520 1.074 -0.160 RESID 80 (V): -0.654 -0.132 ----- 0.081 0.437 -0.187 RESID 81 (D): 1.205 -0.023 ----- 0.274 0.314 -0.021 RESID 82 (Y): -0.653 0.115 ----- 0.061 0.058 -0.503 RESID 83 (R): 0.699 -0.103 ----- 0.260 0.678 0.070 RESID 84 (T): -2.831 -0.116 ----- -1.808 0.683 0.199 RESID 85 (R): -1.180 -0.074 ----- 0.005 1.997 -0.608 RESID 86 (V): -2.439 0.062 ----- -1.907 0.798 -0.059 RESID 87 (L): -1.289 0.146 ----- -2.043 0.018 0.090 RESID 88 (K): 0.618 0.009 ----- -1.558 -0.533 -0.585 RESID 89 (I): 1.319 0.164 ----- -1.034 0.138 -0.044 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 86 Average Difference: 0.665 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 86 Average Difference: 0.013 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 88 Average Difference: 0.242 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 86 Average Difference: -0.121 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 86 Average Difference: 0.074 +/- 0.461 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.125 0.259 RESID 2 (A): HA 4.199 4.199 4.210 -0.011 RESID 2 (A): CA 54.652 54.652 55.056 -0.404 RESID 2 (A): CB 18.385 18.385 17.828 0.558 RESID 2 (A): H 8.326 8.326 8.478 -0.152 RESID 3 (E): N 118.800 118.800 117.712 1.088 RESID 3 (E): HA 4.198 4.198 4.136 0.062 RESID 3 (E): CA 59.404 59.404 59.498 -0.094 RESID 3 (E): CB 29.556 29.556 29.078 0.478 RESID 3 (E): H 8.411 8.411 9.092 -0.681 RESID 4 (Y): N 123.838 123.838 120.623 3.215 RESID 4 (Y): HA 4.004 4.004 3.536 0.468 RESID 4 (Y): CA 60.632 60.632 60.505 0.127 RESID 4 (Y): CB 38.402 38.402 37.762 0.640 RESID 4 (Y): H 8.448 8.448 8.355 0.093 RESID 5 (G): N 105.816 105.816 106.027 -0.211 RESID 5 (G): CA 47.142 47.142 47.419 -0.277 RESID 5 (G): H 8.250 8.250 8.262 -0.012 RESID 6 (T): N 119.523 119.523 119.504 0.019 RESID 6 (T): HA 3.802 3.802 3.859 -0.057 RESID 6 (T): CA 66.449 66.449 65.858 0.591 RESID 6 (T): CB 68.391 68.391 68.932 -0.541 RESID 6 (T): H 7.868 7.868 7.819 0.049 RESID 7 (L): N 123.502 123.502 123.131 0.371 RESID 7 (L): HA 4.239 4.239 3.843 0.396 RESID 7 (L): CA 58.225 58.225 58.003 0.222 RESID 7 (L): CB 39.753 39.753 41.161 -1.408 RESID 7 (L): H 7.594 7.594 8.223 -0.629 RESID 8 (L): N 115.222 115.222 117.845 -2.623 RESID 8 (L): HA 3.273 3.273 3.333 -0.060 RESID 8 (L): CA 58.134 58.134 58.183 -0.049 RESID 8 (L): CB 40.136 40.136 39.867 0.269 RESID 8 (L): H 7.654 7.654 7.663 -0.009 RESID 9 (Q): N 120.743 120.743 118.821 1.922 RESID 9 (Q): HA 3.879 3.879 3.943 -0.064 RESID 9 (Q): CA 58.776 58.776 59.197 -0.421 RESID 9 (Q): CB 28.928 28.928 28.046 0.882 RESID 9 (Q): H 7.688 7.688 7.523 0.165 RESID 10 (D): N 122.554 122.554 120.808 1.746 RESID 10 (D): HA 4.333 4.333 4.347 -0.014 RESID 10 (D): CA 57.677 57.677 57.330 0.347 RESID 10 (D): CB 39.937 39.937 40.330 -0.393 RESID 10 (D): H 8.656 8.656 8.198 0.458 RESID 11 (L): N 119.408 119.408 117.665 1.743 RESID 11 (L): HA 3.886 3.886 4.214 -0.328 RESID 11 (L): CA 58.485 58.485 58.047 0.438 RESID 11 (L): CB 43.253 43.253 41.126 2.127 RESID 11 (L): H 8.805 8.805 7.871 0.934 RESID 12 (T): N 113.945 113.945 116.923 -2.978 RESID 12 (T): HA 3.875 3.875 4.043 -0.168 RESID 12 (T): CA 67.829 67.829 67.582 0.247 RESID 12 (T): CB 68.521 68.521 68.553 -0.032 RESID 12 (T): H 8.305 8.305 8.195 0.110 RESID 13 (N): N 119.138 119.138 119.384 -0.246 RESID 13 (N): HA 4.590 4.590 4.576 0.014 RESID 13 (N): CA 54.650 54.650 55.938 -1.288 RESID 13 (N): CB 38.263 38.263 38.101 0.162 RESID 13 (N): H 8.180 8.180 8.449 -0.269 RESID 14 (N): N 117.905 117.905 115.982 1.923 RESID 14 (N): HA 4.826 4.826 4.736 0.090 RESID 14 (N): CA 53.358 53.358 53.213 0.145 RESID 14 (N): CB 41.458 41.458 39.534 1.924 RESID 14 (N): H 7.778 7.778 7.760 0.018 RESID 15 (I): N 120.690 120.690 122.437 -1.747 RESID 15 (I): HA 4.711 4.711 4.086 0.625 RESID 15 (I): CA 60.877 60.877 60.634 0.243 RESID 15 (I): CB 41.344 41.344 36.558 4.786 RESID 15 (I): H 7.234 7.234 7.395 -0.161 RESID 16 (T): N 120.066 120.066 119.750 0.316 RESID 16 (T): HA 4.536 4.536 4.556 -0.020 RESID 16 (T): CA 60.804 60.804 59.948 0.856 RESID 16 (T): CB 71.263 71.263 71.510 -0.247 RESID 16 (T): H 9.188 9.188 8.000 1.188 RESID 17 (L): N 121.043 121.043 123.623 -2.580 RESID 17 (L): HA 3.996 3.996 3.895 0.101 RESID 17 (L): CA 58.693 58.693 59.009 -0.316 RESID 17 (L): CB 41.327 41.327 41.640 -0.313 RESID 17 (L): H 8.662 8.662 8.822 -0.160 RESID 18 (E): N 118.968 118.968 119.249 -0.281 RESID 18 (E): HA 3.947 3.947 3.910 0.037 RESID 18 (E): CA 59.986 59.986 59.589 0.397 RESID 18 (E): CB 29.148 29.148 29.248 -0.100 RESID 18 (E): H 8.374 8.374 8.572 -0.198 RESID 19 (D): N 121.542 121.542 121.249 0.293 RESID 19 (D): HA 4.143 4.143 4.332 -0.189 RESID 19 (D): CA 56.591 56.591 57.489 -0.898 RESID 19 (D): CB 41.312 41.312 40.551 0.761 RESID 19 (D): H 7.857 7.857 8.451 -0.594 RESID 20 (L): N 120.904 120.904 120.210 0.694 RESID 20 (L): HA 3.417 3.417 3.643 -0.226 RESID 20 (L): CA 56.914 56.914 58.309 -1.395 RESID 20 (L): CB 41.102 41.102 41.583 -0.481 RESID 20 (L): H 8.412 8.412 8.368 0.044 RESID 21 (E): N 117.187 117.187 118.153 -0.966 RESID 21 (E): HA 3.798 3.798 3.747 0.051 RESID 21 (E): CA 59.271 59.271 59.663 -0.392 RESID 21 (E): CB 28.917 28.917 29.157 -0.239 RESID 21 (E): H 7.462 7.462 8.297 -0.835 RESID 22 (Q): N 118.617 118.617 120.341 -1.724 RESID 22 (Q): HA 4.019 4.019 4.077 -0.058 RESID 22 (Q): CA 58.587 58.587 58.347 0.240 RESID 22 (Q): CB 28.235 28.235 28.340 -0.105 RESID 22 (Q): H 7.135 7.135 8.117 -0.982 RESID 23 (L): N 121.325 121.325 120.447 0.878 RESID 23 (L): HA 3.705 3.705 3.883 -0.178 RESID 23 (L): CA 57.785 57.785 57.394 0.391 RESID 23 (L): CB 39.620 39.620 41.207 -1.587 RESID 23 (L): H 7.833 7.833 8.460 -0.627 RESID 24 (K): N 116.045 116.045 118.711 -2.666 RESID 24 (K): HA 3.650 3.650 3.604 0.046 RESID 24 (K): CA 60.545 60.545 59.612 0.932 RESID 24 (K): CB 31.812 31.812 31.944 -0.132 RESID 24 (K): H 8.307 8.307 8.329 -0.022 RESID 25 (S): N 116.071 116.071 115.425 0.646 RESID 25 (S): HA 4.111 4.111 4.113 -0.002 RESID 25 (S): CA 61.557 61.557 61.610 -0.053 RESID 25 (S): CB 62.565 62.565 62.670 -0.106 RESID 25 (S): H 7.781 7.781 7.780 0.001 RESID 26 (A): N 123.448 123.448 124.395 -0.947 RESID 26 (A): HA 4.175 4.175 4.013 0.162 RESID 26 (A): CA 54.249 54.249 54.735 -0.486 RESID 26 (A): CB 18.713 18.713 18.362 0.351 RESID 26 (A): H 7.735 7.735 7.946 -0.211 RESID 27 (C): N 113.480 113.480 116.382 -2.902 RESID 27 (C): HA 4.631 4.631 4.303 0.328 RESID 27 (C): CA 59.381 59.381 60.958 -1.577 RESID 27 (C): CB 28.634 28.634 26.991 1.643 RESID 27 (C): H 7.390 7.390 8.291 -0.901 RESID 28 (K): N 118.354 118.354 120.887 -2.533 RESID 28 (K): HA 3.945 3.945 3.944 0.001 RESID 28 (K): CA 58.420 58.420 59.733 -1.313 RESID 28 (K): CB 31.547 31.547 31.962 -0.415 RESID 28 (K): H 7.634 7.634 7.717 -0.083 RESID 29 (E): N 118.875 118.875 116.948 1.927 RESID 29 (E): HA 4.157 4.157 4.177 -0.020 RESID 29 (E): CA 58.240 58.240 58.392 -0.152 RESID 29 (E): CB 28.864 28.864 29.712 -0.848 RESID 29 (E): H 8.552 8.552 8.451 0.101 RESID 30 (D): N 117.610 117.610 118.175 -0.565 RESID 30 (D): HA 4.588 4.588 4.730 -0.142 RESID 30 (D): CA 55.883 55.883 55.373 0.510 RESID 30 (D): CB 41.527 41.527 41.792 -0.265 RESID 30 (D): H 7.962 7.962 7.519 0.443 RESID 31 (I): N 116.930 116.930 121.902 -4.972 RESID 31 (I): HA 4.367 4.367 4.694 -0.327 RESID 31 (I): CA 58.033 58.033 57.196 0.837 RESID 31 (I): CB 38.769 38.769 40.162 -1.393 RESID 31 (I): H 7.317 7.317 8.303 -0.986 RESID 32 (P): HA 4.461 4.461 4.645 -0.184 RESID 32 (P): CA 62.845 62.845 62.600 0.245 RESID 32 (P): CB 32.514 32.514 32.696 -0.182 RESID 33 (S): N 119.808 119.808 119.252 0.556 RESID 33 (S): HA 4.141 4.141 3.914 0.227 RESID 33 (S): CA 61.125 61.125 62.809 -1.684 RESID 33 (S): CB 63.000 63.000 63.022 -0.022 RESID 33 (S): H 8.778 8.778 8.926 -0.148 RESID 34 (E): N 120.906 120.906 120.001 0.905 RESID 34 (E): HA 4.205 4.205 4.048 0.157 RESID 34 (E): CA 58.700 58.700 59.460 -0.760 RESID 34 (E): CB 28.712 28.712 29.103 -0.391 RESID 34 (E): H 9.336 9.336 8.771 0.565 RESID 35 (K): N 117.698 117.698 116.966 0.732 RESID 35 (K): HA 4.347 4.347 4.262 0.085 RESID 35 (K): CA 55.460 55.460 57.682 -2.222 RESID 35 (K): CB 32.257 32.257 31.673 0.584 RESID 35 (K): H 7.659 7.659 7.748 -0.089 RESID 36 (S): N 114.472 114.472 115.916 -1.444 RESID 36 (S): HA 3.652 3.652 3.953 -0.301 RESID 36 (S): CA 61.450 61.450 61.612 -0.162 RESID 36 (S): CB 62.820 62.820 62.936 -0.116 RESID 36 (S): H 7.732 7.732 8.435 -0.703 RESID 37 (E): N 118.258 118.258 119.716 -1.458 RESID 37 (E): HA 3.970 3.970 3.923 0.047 RESID 37 (E): CA 58.113 58.113 59.104 -0.991 RESID 37 (E): CB 29.544 29.544 29.662 -0.117 RESID 37 (E): H 8.187 8.187 7.924 0.263 RESID 38 (E): N 115.652 115.652 115.061 0.591 RESID 38 (E): HA 4.196 4.196 4.173 0.023 RESID 38 (E): CA 56.494 56.494 56.056 0.438 RESID 38 (E): CB 30.102 30.102 29.487 0.615 RESID 38 (E): H 7.472 7.472 7.884 -0.412 RESID 39 (I): N 121.367 121.367 123.107 -1.740 RESID 39 (I): HA 3.985 3.985 4.103 -0.118 RESID 39 (I): CA 60.919 60.919 61.651 -0.732 RESID 39 (I): CB 37.404 37.404 36.590 0.814 RESID 39 (I): H 7.504 7.504 7.213 0.291 RESID 40 (T): N 115.102 115.102 122.194 -7.092 RESID 40 (T): HA 4.459 4.459 4.271 0.188 RESID 40 (T): CA 61.169 61.169 62.992 -1.823 RESID 40 (T): CB 69.913 69.913 69.164 0.749 RESID 40 (T): H 8.173 8.173 8.251 -0.078 RESID 41 (T): N 108.664 108.664 111.498 -2.834 RESID 41 (T): HA 4.602 4.602 4.559 0.043 RESID 41 (T): CA 59.116 59.116 59.414 -0.298 RESID 41 (T): CB 73.442 73.442 71.052 2.390 RESID 41 (T): H 7.104 7.104 7.481 -0.377 RESID 42 (G): N 109.200 109.200 111.614 -2.414 RESID 42 (G): CA 47.511 47.511 47.503 0.008 RESID 42 (G): H 9.196 9.196 9.054 0.142 RESID 43 (S): N 114.564 114.564 117.647 -3.083 RESID 43 (S): HA 4.360 4.360 4.245 0.115 RESID 43 (S): CA 61.523 61.523 62.112 -0.589 RESID 43 (S): CB 62.448 62.448 63.022 -0.573 RESID 43 (S): H 8.208 8.208 8.347 -0.139 RESID 44 (A): N 123.757 123.757 124.466 -0.709 RESID 44 (A): HA 4.281 4.281 4.264 0.017 RESID 44 (A): CA 54.526 54.526 54.722 -0.196 RESID 44 (A): CB 19.333 19.333 18.121 1.212 RESID 44 (A): H 7.964 7.964 8.175 -0.211 RESID 45 (W): N 122.904 122.904 120.737 2.167 RESID 45 (W): HA 4.228 4.228 4.391 -0.163 RESID 45 (W): CA 61.630 61.630 60.232 1.398 RESID 45 (W): CB 27.524 27.524 29.242 -1.718 RESID 45 (W): H 8.001 8.001 8.099 -0.098 RESID 46 (F): N 116.699 116.699 118.383 -1.684 RESID 46 (F): HA 3.886 3.886 3.613 0.273 RESID 46 (F): CA 61.692 61.692 62.061 -0.369 RESID 46 (F): CB 37.845 37.845 38.032 -0.187 RESID 46 (F): H 8.250 8.250 8.778 -0.528 RESID 47 (S): N 113.740 113.740 115.812 -2.072 RESID 47 (S): HA 4.419 4.419 4.493 -0.074 RESID 47 (S): CA 61.723 61.723 61.525 0.198 RESID 47 (S): CB 62.769 62.769 62.640 0.129 RESID 47 (S): H 8.331 8.331 8.814 -0.483 RESID 48 (F): N 124.310 124.310 124.408 -0.098 RESID 48 (F): HA 4.252 4.252 4.175 0.077 RESID 48 (F): CA 61.787 61.787 61.058 0.729 RESID 48 (F): CB 38.931 38.931 38.724 0.207 RESID 48 (F): H 8.175 8.175 7.900 0.275 RESID 49 (L): N 120.565 120.565 120.359 0.206 RESID 49 (L): HA 3.522 3.522 3.252 0.270 RESID 49 (L): CA 58.233 58.233 57.938 0.295 RESID 49 (L): CB 41.525 41.525 41.277 0.248 RESID 49 (L): H 8.212 8.212 8.485 -0.273 RESID 50 (E): N 120.639 120.639 117.998 2.641 RESID 50 (E): HA 4.576 4.576 4.149 0.427 RESID 50 (E): CA 59.176 59.176 58.952 0.224 RESID 50 (E): CB 30.624 30.624 29.444 1.180 RESID 50 (E): H 8.702 8.702 8.608 0.094 RESID 51 (S): N 116.044 116.044 113.146 2.898 RESID 51 (S): HA 4.178 4.178 4.261 -0.083 RESID 51 (S): CA 60.575 60.575 60.475 0.100 RESID 51 (S): CB 62.881 62.881 63.613 -0.732 RESID 51 (S): H 8.272 8.272 7.584 0.688 RESID 52 (H): N 118.134 118.134 118.347 -0.213 RESID 52 (H): HA 4.404 4.404 4.546 -0.142 RESID 52 (H): CA 56.417 56.417 53.851 2.566 RESID 52 (H): CB 28.420 28.420 31.270 -2.850 RESID 52 (H): H 7.217 7.217 7.231 -0.014 RESID 53 (N): N 113.597 113.597 119.067 -5.470 RESID 53 (N): HA 4.510 4.510 4.590 -0.080 RESID 53 (N): CA 54.805 54.805 53.179 1.626 RESID 53 (N): CB 36.763 36.763 37.839 -1.076 RESID 53 (N): H 7.893 7.893 8.684 -0.791 RESID 54 (K): N 113.123 113.123 118.355 -5.232 RESID 54 (K): HA 4.235 4.235 4.249 -0.014 RESID 54 (K): CA 54.263 54.263 54.405 -0.142 RESID 54 (K): CB 33.545 33.545 32.495 1.050 RESID 54 (K): H 8.082 8.082 7.596 0.486 RESID 55 (L): N 120.215 120.215 119.704 0.511 RESID 55 (L): HA 4.655 4.655 4.510 0.145 RESID 55 (L): CA 55.267 55.267 55.050 0.217 RESID 55 (L): CB 46.377 46.377 43.692 2.685 RESID 55 (L): H 6.882 6.882 7.292 -0.410 RESID 56 (D): N 120.831 120.831 127.323 -6.492 RESID 56 (D): HA 4.392 4.392 4.674 -0.282 RESID 56 (D): CA 53.666 53.666 53.550 0.116 RESID 56 (D): CB 42.315 42.315 42.549 -0.234 RESID 56 (D): H 8.078 8.078 8.431 -0.353 RESID 57 (K): N 115.203 115.203 119.565 -4.362 RESID 57 (K): HA 3.365 3.365 3.950 -0.585 RESID 57 (K): CA 58.652 58.652 59.349 -0.697 RESID 57 (K): CB 31.318 31.318 32.242 -0.924 RESID 57 (K): H 7.958 7.958 8.558 -0.600 RESID 58 (D): N 118.074 118.074 116.345 1.729 RESID 58 (D): HA 4.957 4.957 4.364 0.593 RESID 58 (D): CA 54.283 54.283 54.980 -0.697 RESID 58 (D): CB 43.059 43.059 41.240 1.819 RESID 58 (D): H 8.336 8.336 8.216 0.120 RESID 59 (N): N 119.835 119.835 118.487 1.348 RESID 59 (N): HA 4.960 4.960 4.683 0.277 RESID 59 (N): CA 52.729 52.729 53.493 -0.764 RESID 59 (N): CB 38.877 38.877 38.902 -0.025 RESID 59 (N): H 7.850 7.850 8.181 -0.331 RESID 60 (L): N 125.541 125.541 120.843 4.698 RESID 60 (L): HA 4.560 4.560 4.995 -0.435 RESID 60 (L): CA 54.248 54.248 56.602 -2.354 RESID 60 (L): CB 42.190 42.190 42.877 -0.687 RESID 60 (L): H 8.995 8.995 8.414 0.581 RESID 61 (S): N 114.344 114.344 118.043 -3.699 RESID 61 (S): HA 4.159 4.159 4.145 0.014 RESID 61 (S): CA 62.002 62.002 62.761 -0.759 RESID 61 (S): CB 62.987 62.987 62.679 0.308 RESID 61 (S): H 7.880 7.880 8.629 -0.749 RESID 62 (Y): N 125.087 125.087 122.747 2.340 RESID 62 (Y): HA 4.299 4.299 4.238 0.061 RESID 62 (Y): CA 62.205 62.205 61.950 0.255 RESID 62 (Y): CB 38.925 38.925 38.353 0.572 RESID 62 (Y): H 8.765 8.765 8.313 0.452 RESID 63 (I): N 111.338 111.338 116.091 -4.753 RESID 63 (I): HA 3.642 3.642 3.809 -0.167 RESID 63 (I): CA 65.118 65.118 64.158 0.960 RESID 63 (I): CB 37.383 37.383 38.167 -0.784 RESID 63 (I): H 7.631 7.631 7.904 -0.273 RESID 64 (E): N 121.049 121.049 122.313 -1.264 RESID 64 (E): HA 3.725 3.725 4.073 -0.348 RESID 64 (E): CA 60.895 60.895 60.203 0.692 RESID 64 (E): CB 30.238 30.238 29.610 0.628 RESID 64 (E): H 7.987 7.987 8.432 -0.445 RESID 65 (H): N 117.657 117.657 119.145 -1.488 RESID 65 (H): HA 4.438 4.438 4.280 0.158 RESID 65 (H): CA 59.022 59.022 59.530 -0.508 RESID 65 (H): CB 28.587 28.587 29.590 -1.003 RESID 65 (H): H 7.513 7.513 7.924 -0.411 RESID 66 (I): N 118.281 118.281 119.057 -0.776 RESID 66 (I): HA 3.427 3.427 3.402 0.025 RESID 66 (I): CA 61.738 61.738 63.514 -1.776 RESID 66 (I): CB 35.086 35.086 36.133 -1.047 RESID 66 (I): H 7.924 7.924 7.464 0.460 RESID 67 (F): N 121.084 121.084 117.002 4.082 RESID 67 (F): HA 4.466 4.466 4.160 0.306 RESID 67 (F): CA 57.682 57.682 61.253 -3.571 RESID 67 (F): CB 36.678 36.678 37.565 -0.887 RESID 67 (F): H 8.737 8.737 8.146 0.591 RESID 68 (E): N 120.739 120.739 119.738 1.001 RESID 68 (E): HA 4.086 4.086 4.105 -0.019 RESID 68 (E): CA 60.100 60.100 58.594 1.506 RESID 68 (E): CB 29.735 29.735 29.591 0.144 RESID 68 (E): H 8.228 8.228 7.634 0.594 RESID 69 (I): N 117.535 117.535 114.356 3.179 RESID 69 (I): HA 4.040 4.040 3.864 0.176 RESID 69 (I): CA 64.231 64.231 63.081 1.150 RESID 69 (I): CB 37.627 37.627 37.790 -0.163 RESID 69 (I): H 8.393 8.393 7.849 0.544 RESID 70 (S): N 115.058 115.058 116.635 -1.577 RESID 70 (S): HA 4.419 4.419 4.358 0.061 RESID 70 (S): CA 58.502 58.502 58.193 0.309 RESID 70 (S): CB 63.029 63.029 64.114 -1.085 RESID 70 (S): H 7.857 7.857 7.647 0.210 RESID 71 (R): N 115.621 115.621 125.543 -9.922 RESID 71 (R): HA 3.902 3.902 4.256 -0.354 RESID 71 (R): CA 56.452 56.452 56.106 0.346 RESID 71 (R): CB 26.350 26.350 27.846 -1.496 RESID 71 (R): H 7.753 7.753 8.729 -0.976 RESID 72 (R): N 115.226 115.226 120.351 -5.125 RESID 72 (R): HA 5.074 5.074 4.832 0.242 RESID 72 (R): CA 49.613 49.613 53.841 -4.228 RESID 72 (R): CB 28.562 28.562 30.221 -1.659 RESID 72 (R): H 8.006 8.006 8.341 -0.335 RESID 73 (P): HA 4.337 4.337 4.484 -0.147 RESID 73 (P): CA 64.698 64.698 64.481 0.217 RESID 73 (P): CB 31.329 31.329 31.860 -0.530 RESID 74 (D): N 118.600 118.600 118.234 0.366 RESID 74 (D): HA 4.180 4.180 4.435 -0.255 RESID 74 (D): CA 55.990 55.990 57.221 -1.232 RESID 74 (D): CB 38.035 38.035 40.024 -1.989 RESID 74 (D): H 9.152 9.152 8.645 0.507 RESID 75 (L): N 120.762 120.762 119.644 1.118 RESID 75 (L): HA 3.907 3.907 3.946 -0.039 RESID 75 (L): CA 56.362 56.362 57.174 -0.812 RESID 75 (L): CB 38.639 38.639 41.335 -2.696 RESID 75 (L): H 7.044 7.044 7.394 -0.350 RESID 76 (L): N 118.917 118.917 120.346 -1.429 RESID 76 (L): HA 4.118 4.118 3.994 0.124 RESID 76 (L): CA 58.853 58.853 58.835 0.018 RESID 76 (L): CB 42.606 42.606 41.495 1.111 RESID 76 (L): H 7.850 7.850 7.584 0.266 RESID 77 (T): N 114.574 114.574 115.272 -0.698 RESID 77 (T): HA 3.830 3.830 3.957 -0.127 RESID 77 (T): CA 66.882 66.882 67.234 -0.351 RESID 77 (T): CB 68.991 68.991 68.247 0.744 RESID 77 (T): H 8.287 8.287 8.066 0.221 RESID 78 (M): N 118.873 118.873 118.482 0.391 RESID 78 (M): HA 4.155 4.155 4.246 -0.091 RESID 78 (M): CA 59.838 59.838 58.317 1.521 RESID 78 (M): CB 32.697 32.697 31.305 1.392 RESID 78 (M): H 7.032 7.032 7.528 -0.496 RESID 79 (V): N 120.046 120.046 119.689 0.357 RESID 79 (V): HA 3.721 3.721 3.812 -0.091 RESID 79 (V): CA 66.981 66.981 66.375 0.606 RESID 79 (V): CB 32.032 32.032 30.936 1.097 RESID 79 (V): H 7.633 7.633 7.629 0.004 RESID 80 (V): N 121.510 121.510 120.937 0.573 RESID 80 (V): HA 3.541 3.541 3.660 -0.119 RESID 80 (V): CA 67.105 67.105 67.684 -0.579 RESID 80 (V): CB 31.847 31.847 31.268 0.579 RESID 80 (V): H 8.601 8.601 8.615 -0.014 RESID 81 (D): N 121.760 121.760 120.085 1.675 RESID 81 (D): HA 4.353 4.353 4.313 0.040 RESID 81 (D): CA 57.676 57.676 57.215 0.461 RESID 81 (D): CB 40.571 40.571 40.758 -0.188 RESID 81 (D): H 8.677 8.677 8.592 0.085 RESID 82 (Y): N 121.025 121.025 121.354 -0.329 RESID 82 (Y): HA 4.187 4.187 4.066 0.121 RESID 82 (Y): CA 61.503 61.503 61.384 0.119 RESID 82 (Y): CB 38.623 38.623 38.507 0.116 RESID 82 (Y): H 7.608 7.608 8.191 -0.583 RESID 83 (R): N 119.379 119.379 118.765 0.614 RESID 83 (R): HA 3.671 3.671 3.749 -0.078 RESID 83 (R): CA 59.877 59.877 59.610 0.267 RESID 83 (R): CB 30.378 30.378 29.775 0.603 RESID 83 (R): H 8.596 8.596 8.363 0.233 RESID 84 (T): N 113.330 113.330 116.273 -2.943 RESID 84 (T): HA 3.946 3.946 3.997 -0.051 RESID 84 (T): CA 65.316 65.316 67.128 -1.812 RESID 84 (T): CB 69.273 69.273 68.805 0.468 RESID 84 (T): H 8.305 8.305 7.828 0.477 RESID 85 (R): N 121.457 121.457 122.355 -0.898 RESID 85 (R): HA 4.057 4.057 4.048 0.009 RESID 85 (R): CA 58.905 58.905 59.253 -0.348 RESID 85 (R): CB 30.805 30.805 29.332 1.473 RESID 85 (R): H 7.949 7.949 8.541 -0.592 RESID 86 (V): N 117.232 117.232 119.797 -2.565 RESID 86 (V): HA 3.797 3.797 3.684 0.113 RESID 86 (V): CA 64.264 64.264 66.555 -2.292 RESID 86 (V): CB 31.707 31.707 31.401 0.306 RESID 86 (V): H 7.962 7.962 7.804 0.158 RESID 87 (L): N 120.870 120.870 121.856 -0.986 RESID 87 (L): HA 4.158 4.158 3.986 0.172 RESID 87 (L): CA 56.056 56.056 58.023 -1.967 RESID 87 (L): CB 41.733 41.733 41.635 0.098 RESID 87 (L): H 7.463 7.463 7.304 0.159 RESID 88 (K): N 118.925 118.925 118.885 0.040 RESID 88 (K): HA 4.168 4.168 4.151 0.017 RESID 88 (K): CA 56.689 56.689 57.962 -1.273 RESID 88 (K): CB 32.122 32.122 32.638 -0.516 RESID 88 (K): H 7.602 7.602 8.025 -0.423 RESID 89 (I): N 120.845 120.845 119.209 1.636 RESID 89 (I): HA 4.049 4.049 3.880 0.169 RESID 89 (I): CA 61.867 61.867 62.885 -1.018 RESID 89 (I): CB 38.660 38.660 38.549 0.111 RESID 89 (I): H 7.882 7.882 7.893 -0.011 N HA C CA CB H RESID 3 (E): 1.088 0.062 ----- -0.094 0.478 -0.681 RESID 4 (Y): 3.215 0.468 ----- 0.127 0.640 0.093 RESID 5 (G): -0.211 ----- ----- -0.277 ----- -0.012 RESID 6 (T): 0.019 -0.057 ----- 0.591 -0.541 0.049 RESID 7 (L): 0.371 0.396 ----- 0.222 -1.408 -0.629 RESID 8 (L): -2.623 -0.060 ----- -0.049 0.269 -0.009 RESID 9 (Q): 1.922 -0.064 ----- -0.421 0.882 0.165 RESID 10 (D): 1.746 -0.014 ----- 0.347 -0.393 0.458 RESID 11 (L): 1.743 -0.328 ----- 0.438 2.127 0.934 RESID 12 (T): -2.978 -0.168 ----- 0.247 -0.032 0.110 RESID 13 (N): -0.246 0.014 ----- -1.288 0.162 -0.269 RESID 14 (N): 1.923 0.090 ----- 0.145 1.924 0.018 RESID 15 (I): -1.747 0.625 ----- 0.243 4.786 -0.161 RESID 16 (T): 0.316 -0.020 ----- 0.856 -0.247 1.188 RESID 17 (L): -2.580 0.101 ----- -0.316 -0.313 -0.160 RESID 18 (E): -0.281 0.037 ----- 0.397 -0.100 -0.198 RESID 19 (D): 0.293 -0.189 ----- -0.898 0.761 -0.594 RESID 20 (L): 0.694 -0.226 ----- -1.395 -0.481 0.044 RESID 21 (E): -0.966 0.051 ----- -0.392 -0.239 -0.835 RESID 22 (Q): -1.724 -0.058 ----- 0.240 -0.105 -0.982 RESID 23 (L): 0.878 -0.178 ----- 0.391 -1.587 -0.627 RESID 24 (K): -2.666 0.046 ----- 0.932 -0.132 -0.022 RESID 25 (S): 0.646 -0.002 ----- -0.053 -0.106 0.001 RESID 26 (A): -0.947 0.162 ----- -0.486 0.351 -0.211 RESID 27 (C): -2.902 0.328 ----- -1.577 1.643 -0.901 RESID 28 (K): -2.533 0.001 ----- -1.313 -0.415 -0.083 RESID 29 (E): 1.927 -0.020 ----- -0.152 -0.848 0.101 RESID 30 (D): -0.565 -0.142 ----- 0.510 -0.265 0.443 RESID 31 (I): -4.972 -0.327 ----- 0.837 -1.393 -0.986 RESID 32 (P): ----- -0.184 ----- 0.245 -0.182 ----- RESID 33 (S): 0.556 0.227 ----- -1.684 -0.022 -0.148 RESID 34 (E): 0.905 0.157 ----- -0.760 -0.391 0.565 RESID 35 (K): 0.732 0.085 ----- -2.222 0.584 -0.089 RESID 36 (S): -1.444 -0.301 ----- -0.162 -0.116 -0.703 RESID 37 (E): -1.458 0.047 ----- -0.991 -0.117 0.263 RESID 38 (E): 0.591 0.023 ----- 0.438 0.615 -0.412 RESID 39 (I): -1.740 -0.118 ----- -0.732 0.814 0.291 RESID 40 (T): -7.092 0.188 ----- -1.823 0.749 -0.078 RESID 41 (T): -2.834 0.043 ----- -0.298 2.390 -0.377 RESID 42 (G): -2.414 ----- ----- 0.008 ----- 0.142 RESID 43 (S): -3.083 0.115 ----- -0.589 -0.573 -0.139 RESID 44 (A): -0.709 0.017 ----- -0.196 1.212 -0.211 RESID 45 (W): 2.167 -0.163 ----- 1.398 -1.718 -0.098 RESID 46 (F): -1.684 0.273 ----- -0.369 -0.187 -0.528 RESID 47 (S): -2.072 -0.074 ----- 0.198 0.129 -0.483 RESID 48 (F): -0.098 0.077 ----- 0.729 0.207 0.275 RESID 49 (L): 0.206 0.270 ----- 0.295 0.248 -0.273 RESID 50 (E): 2.641 0.427 ----- 0.224 1.180 0.094 RESID 51 (S): 2.898 -0.083 ----- 0.100 -0.732 0.688 RESID 52 (H): -0.213 -0.142 ----- 2.566 -2.850 -0.014 RESID 53 (N): -5.470 -0.080 ----- 1.626 -1.076 -0.791 RESID 54 (K): -5.232 -0.014 ----- -0.142 1.050 0.486 RESID 55 (L): 0.511 0.145 ----- 0.217 2.685 -0.410 RESID 56 (D): -6.492 -0.282 ----- 0.116 -0.234 -0.353 RESID 57 (K): -4.362 -0.585 ----- -0.697 -0.924 -0.600 RESID 58 (D): 1.729 0.593 ----- -0.697 1.819 0.120 RESID 59 (N): 1.348 0.277 ----- -0.764 -0.025 -0.331 RESID 60 (L): 4.698 -0.435 ----- -2.354 -0.687 0.581 RESID 61 (S): -3.699 0.014 ----- -0.759 0.308 -0.749 RESID 62 (Y): 2.340 0.061 ----- 0.255 0.572 0.452 RESID 63 (I): -4.753 -0.167 ----- 0.960 -0.784 -0.273 RESID 64 (E): -1.264 -0.348 ----- 0.692 0.628 -0.445 RESID 65 (H): -1.488 0.158 ----- -0.508 -1.003 -0.411 RESID 66 (I): -0.776 0.025 ----- -1.776 -1.047 0.460 RESID 67 (F): 4.082 0.306 ----- -3.571 -0.887 0.591 RESID 68 (E): 1.001 -0.019 ----- 1.506 0.144 0.594 RESID 69 (I): 3.179 0.176 ----- 1.150 -0.163 0.544 RESID 70 (S): -1.577 0.061 ----- 0.309 -1.085 0.210 RESID 71 (R): -9.922 -0.354 ----- 0.346 -1.496 -0.976 RESID 72 (R): -5.125 0.242 ----- -4.228 -1.659 -0.335 RESID 73 (P): ----- -0.147 ----- 0.217 -0.530 ----- RESID 74 (D): 0.366 -0.255 ----- -1.232 -1.989 0.507 RESID 75 (L): 1.118 -0.039 ----- -0.812 -2.696 -0.350 RESID 76 (L): -1.429 0.124 ----- 0.018 1.111 0.266 RESID 77 (T): -0.698 -0.127 ----- -0.351 0.744 0.221 RESID 78 (M): 0.391 -0.091 ----- 1.521 1.392 -0.496 RESID 79 (V): 0.357 -0.091 ----- 0.606 1.097 0.004 RESID 80 (V): 0.573 -0.119 ----- -0.579 0.579 -0.014 RESID 81 (D): 1.675 0.040 ----- 0.461 -0.188 0.085 RESID 82 (Y): -0.329 0.121 ----- 0.119 0.116 -0.583 RESID 83 (R): 0.614 -0.078 ----- 0.267 0.603 0.233 RESID 84 (T): -2.943 -0.051 ----- -1.812 0.468 0.477 RESID 85 (R): -0.898 0.009 ----- -0.348 1.473 -0.592 RESID 86 (V): -2.565 0.113 ----- -2.292 0.306 0.158 RESID 87 (L): -0.986 0.172 ----- -1.967 0.098 0.159 RESID 88 (K): 0.040 0.017 ----- -1.273 -0.516 -0.423 RESID 89 (I): 1.636 0.169 ----- -1.018 0.111 -0.011 DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 86 Average Difference: 0.691 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 86 Average Difference: -0.011 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 88 Average Difference: 0.261 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 86 Average Difference: -0.064 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 86 Average Difference: 0.083 +/- 0.453 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.261 0.123 RESID 2 (A): HA 4.199 4.199 4.108 0.091 RESID 2 (A): CA 54.652 54.652 55.302 -0.650 RESID 2 (A): CB 18.385 18.385 18.515 -0.130 RESID 2 (A): H 8.326 8.326 8.835 -0.509 RESID 3 (E): N 118.800 118.800 118.044 0.756 RESID 3 (E): HA 4.198 4.198 4.092 0.106 RESID 3 (E): CA 59.404 59.404 59.806 -0.402 RESID 3 (E): CB 29.556 29.556 28.885 0.671 RESID 3 (E): H 8.411 8.411 9.097 -0.686 RESID 4 (Y): N 123.838 123.838 120.198 3.640 RESID 4 (Y): HA 4.004 4.004 3.679 0.325 RESID 4 (Y): CA 60.632 60.632 60.563 0.069 RESID 4 (Y): CB 38.402 38.402 37.469 0.933 RESID 4 (Y): H 8.448 8.448 8.544 -0.096 RESID 5 (G): N 105.816 105.816 106.146 -0.330 RESID 5 (G): CA 47.142 47.142 47.472 -0.330 RESID 5 (G): H 8.250 8.250 8.316 -0.066 RESID 6 (T): N 119.523 119.523 119.191 0.332 RESID 6 (T): HA 3.802 3.802 4.131 -0.329 RESID 6 (T): CA 66.449 66.449 65.499 0.950 RESID 6 (T): CB 68.391 68.391 68.644 -0.253 RESID 6 (T): H 7.868 7.868 7.933 -0.065 RESID 7 (L): N 123.502 123.502 123.496 0.006 RESID 7 (L): HA 4.239 4.239 4.088 0.151 RESID 7 (L): CA 58.225 58.225 57.841 0.384 RESID 7 (L): CB 39.753 39.753 41.106 -1.353 RESID 7 (L): H 7.594 7.594 8.170 -0.576 RESID 8 (L): N 115.222 115.222 117.591 -2.369 RESID 8 (L): HA 3.273 3.273 3.276 -0.003 RESID 8 (L): CA 58.134 58.134 58.084 0.050 RESID 8 (L): CB 40.136 40.136 39.854 0.282 RESID 8 (L): H 7.654 7.654 7.486 0.168 RESID 9 (Q): N 120.743 120.743 118.854 1.889 RESID 9 (Q): HA 3.879 3.879 3.927 -0.048 RESID 9 (Q): CA 58.776 58.776 59.216 -0.440 RESID 9 (Q): CB 28.928 28.928 28.065 0.863 RESID 9 (Q): H 7.688 7.688 7.492 0.196 RESID 10 (D): N 122.554 122.554 120.588 1.966 RESID 10 (D): HA 4.333 4.333 4.333 0.000 RESID 10 (D): CA 57.677 57.677 57.568 0.109 RESID 10 (D): CB 39.937 39.937 40.526 -0.589 RESID 10 (D): H 8.656 8.656 8.178 0.478 RESID 11 (L): N 119.408 119.408 117.654 1.754 RESID 11 (L): HA 3.886 3.886 4.191 -0.305 RESID 11 (L): CA 58.485 58.485 57.995 0.490 RESID 11 (L): CB 43.253 43.253 41.113 2.140 RESID 11 (L): H 8.805 8.805 7.713 1.092 RESID 12 (T): N 113.945 113.945 115.625 -1.680 RESID 12 (T): HA 3.875 3.875 4.070 -0.195 RESID 12 (T): CA 67.829 67.829 66.307 1.522 RESID 12 (T): CB 68.521 68.521 68.109 0.412 RESID 12 (T): H 8.305 8.305 8.115 0.190 RESID 13 (N): N 119.138 119.138 118.530 0.608 RESID 13 (N): HA 4.590 4.590 4.528 0.062 RESID 13 (N): CA 54.650 54.650 55.758 -1.108 RESID 13 (N): CB 38.263 38.263 38.192 0.071 RESID 13 (N): H 8.180 8.180 8.544 -0.364 RESID 14 (N): N 117.905 117.905 115.363 2.542 RESID 14 (N): HA 4.826 4.826 4.691 0.135 RESID 14 (N): CA 53.358 53.358 53.140 0.218 RESID 14 (N): CB 41.458 41.458 39.388 2.070 RESID 14 (N): H 7.778 7.778 7.585 0.193 RESID 15 (I): N 120.690 120.690 122.515 -1.825 RESID 15 (I): HA 4.711 4.711 4.078 0.633 RESID 15 (I): CA 60.877 60.877 61.056 -0.179 RESID 15 (I): CB 41.344 41.344 37.170 4.174 RESID 15 (I): H 7.234 7.234 7.351 -0.117 RESID 16 (T): N 120.066 120.066 119.506 0.560 RESID 16 (T): HA 4.536 4.536 4.493 0.043 RESID 16 (T): CA 60.804 60.804 60.087 0.717 RESID 16 (T): CB 71.263 71.263 70.993 0.270 RESID 16 (T): H 9.188 9.188 8.258 0.930 RESID 17 (L): N 121.043 121.043 125.275 -4.232 RESID 17 (L): HA 3.996 3.996 3.928 0.068 RESID 17 (L): CA 58.693 58.693 58.487 0.206 RESID 17 (L): CB 41.327 41.327 41.901 -0.574 RESID 17 (L): H 8.662 8.662 8.881 -0.219 RESID 18 (E): N 118.968 118.968 117.621 1.347 RESID 18 (E): HA 3.947 3.947 3.940 0.007 RESID 18 (E): CA 59.986 59.986 59.767 0.219 RESID 18 (E): CB 29.148 29.148 29.064 0.084 RESID 18 (E): H 8.374 8.374 8.542 -0.168 RESID 19 (D): N 121.542 121.542 120.891 0.651 RESID 19 (D): HA 4.143 4.143 4.348 -0.205 RESID 19 (D): CA 56.591 56.591 57.118 -0.527 RESID 19 (D): CB 41.312 41.312 40.431 0.881 RESID 19 (D): H 7.857 7.857 8.399 -0.542 RESID 20 (L): N 120.904 120.904 120.935 -0.031 RESID 20 (L): HA 3.417 3.417 3.769 -0.352 RESID 20 (L): CA 56.914 56.914 58.135 -1.221 RESID 20 (L): CB 41.102 41.102 41.618 -0.516 RESID 20 (L): H 8.412 8.412 8.279 0.133 RESID 21 (E): N 117.187 117.187 118.020 -0.833 RESID 21 (E): HA 3.798 3.798 3.766 0.032 RESID 21 (E): CA 59.271 59.271 59.316 -0.045 RESID 21 (E): CB 28.917 28.917 28.683 0.234 RESID 21 (E): H 7.462 7.462 7.857 -0.395 RESID 22 (Q): N 118.617 118.617 120.249 -1.632 RESID 22 (Q): HA 4.019 4.019 4.067 -0.048 RESID 22 (Q): CA 58.587 58.587 58.670 -0.083 RESID 22 (Q): CB 28.235 28.235 28.627 -0.392 RESID 22 (Q): H 7.135 7.135 7.747 -0.612 RESID 23 (L): N 121.325 121.325 120.527 0.798 RESID 23 (L): HA 3.705 3.705 3.795 -0.090 RESID 23 (L): CA 57.785 57.785 57.761 0.023 RESID 23 (L): CB 39.620 39.620 41.230 -1.610 RESID 23 (L): H 7.833 7.833 7.817 0.016 RESID 24 (K): N 116.045 116.045 118.944 -2.899 RESID 24 (K): HA 3.650 3.650 3.625 0.025 RESID 24 (K): CA 60.545 60.545 59.015 1.530 RESID 24 (K): CB 31.812 31.812 31.687 0.125 RESID 24 (K): H 8.307 8.307 8.335 -0.028 RESID 25 (S): N 116.071 116.071 115.199 0.872 RESID 25 (S): HA 4.111 4.111 4.075 0.036 RESID 25 (S): CA 61.557 61.557 61.653 -0.096 RESID 25 (S): CB 62.565 62.565 62.737 -0.172 RESID 25 (S): H 7.781 7.781 7.959 -0.178 RESID 26 (A): N 123.448 123.448 124.608 -1.160 RESID 26 (A): HA 4.175 4.175 4.137 0.038 RESID 26 (A): CA 54.249 54.249 54.862 -0.613 RESID 26 (A): CB 18.713 18.713 18.449 0.264 RESID 26 (A): H 7.735 7.735 7.848 -0.113 RESID 27 (C): N 113.480 113.480 115.940 -2.460 RESID 27 (C): HA 4.631 4.631 4.415 0.216 RESID 27 (C): CA 59.381 59.381 60.607 -1.226 RESID 27 (C): CB 28.634 28.634 26.674 1.960 RESID 27 (C): H 7.390 7.390 8.249 -0.859 RESID 28 (K): N 118.354 118.354 120.962 -2.608 RESID 28 (K): HA 3.945 3.945 4.011 -0.066 RESID 28 (K): CA 58.420 58.420 59.297 -0.877 RESID 28 (K): CB 31.547 31.547 31.565 -0.018 RESID 28 (K): H 7.634 7.634 7.307 0.327 RESID 29 (E): N 118.875 118.875 117.994 0.881 RESID 29 (E): HA 4.157 4.157 4.262 -0.105 RESID 29 (E): CA 58.240 58.240 58.355 -0.114 RESID 29 (E): CB 28.864 28.864 29.657 -0.793 RESID 29 (E): H 8.552 8.552 8.437 0.115 RESID 30 (D): N 117.610 117.610 118.064 -0.454 RESID 30 (D): HA 4.588 4.588 4.590 -0.002 RESID 30 (D): CA 55.883 55.883 55.553 0.330 RESID 30 (D): CB 41.527 41.527 41.624 -0.097 RESID 30 (D): H 7.962 7.962 8.202 -0.240 RESID 31 (I): N 116.930 116.930 122.007 -5.077 RESID 31 (I): HA 4.367 4.367 4.619 -0.252 RESID 31 (I): CA 58.033 58.033 57.659 0.374 RESID 31 (I): CB 38.769 38.769 39.701 -0.932 RESID 31 (I): H 7.317 7.317 8.222 -0.905 RESID 32 (P): HA 4.461 4.461 4.533 -0.072 RESID 32 (P): CA 62.845 62.845 63.225 -0.380 RESID 32 (P): CB 32.514 32.514 32.444 0.070 RESID 33 (S): N 119.808 119.808 120.205 -0.397 RESID 33 (S): HA 4.141 4.141 3.956 0.185 RESID 33 (S): CA 61.125 61.125 62.019 -0.894 RESID 33 (S): CB 63.000 63.000 63.071 -0.071 RESID 33 (S): H 8.778 8.778 8.856 -0.078 RESID 34 (E): N 120.906 120.906 118.914 1.992 RESID 34 (E): HA 4.205 4.205 4.094 0.111 RESID 34 (E): CA 58.700 58.700 59.445 -0.745 RESID 34 (E): CB 28.712 28.712 29.390 -0.678 RESID 34 (E): H 9.336 9.336 8.660 0.676 RESID 35 (K): N 117.698 117.698 117.932 -0.234 RESID 35 (K): HA 4.347 4.347 3.971 0.376 RESID 35 (K): CA 55.460 55.460 57.789 -2.329 RESID 35 (K): CB 32.257 32.257 31.535 0.722 RESID 35 (K): H 7.659 7.659 7.816 -0.157 RESID 36 (S): N 114.472 114.472 115.915 -1.443 RESID 36 (S): HA 3.652 3.652 3.951 -0.299 RESID 36 (S): CA 61.450 61.450 61.412 0.038 RESID 36 (S): CB 62.820 62.820 62.761 0.059 RESID 36 (S): H 7.732 7.732 8.644 -0.912 RESID 37 (E): N 118.258 118.258 121.293 -3.035 RESID 37 (E): HA 3.970 3.970 4.038 -0.068 RESID 37 (E): CA 58.113 58.113 59.010 -0.897 RESID 37 (E): CB 29.544 29.544 29.252 0.293 RESID 37 (E): H 8.187 8.187 7.711 0.476 RESID 38 (E): N 115.652 115.652 116.531 -0.879 RESID 38 (E): HA 4.196 4.196 4.295 -0.099 RESID 38 (E): CA 56.494 56.494 56.355 0.140 RESID 38 (E): CB 30.102 30.102 29.480 0.622 RESID 38 (E): H 7.472 7.472 7.849 -0.377 RESID 39 (I): N 121.367 121.367 123.646 -2.279 RESID 39 (I): HA 3.985 3.985 4.171 -0.186 RESID 39 (I): CA 60.919 60.919 60.992 -0.073 RESID 39 (I): CB 37.404 37.404 35.803 1.601 RESID 39 (I): H 7.504 7.504 7.339 0.165 RESID 40 (T): N 115.102 115.102 118.126 -3.024 RESID 40 (T): HA 4.459 4.459 4.346 0.113 RESID 40 (T): CA 61.169 61.169 62.831 -1.662 RESID 40 (T): CB 69.913 69.913 68.743 1.170 RESID 40 (T): H 8.173 8.173 8.016 0.157 RESID 41 (T): N 108.664 108.664 113.027 -4.363 RESID 41 (T): HA 4.602 4.602 4.477 0.125 RESID 41 (T): CA 59.116 59.116 60.508 -1.392 RESID 41 (T): CB 73.442 73.442 70.706 2.736 RESID 41 (T): H 7.104 7.104 7.351 -0.247 RESID 42 (G): N 109.200 109.200 111.451 -2.251 RESID 42 (G): CA 47.511 47.511 47.252 0.259 RESID 42 (G): H 9.196 9.196 9.000 0.196 RESID 43 (S): N 114.564 114.564 117.754 -3.190 RESID 43 (S): HA 4.360 4.360 4.347 0.013 RESID 43 (S): CA 61.523 61.523 61.250 0.273 RESID 43 (S): CB 62.448 62.448 63.172 -0.724 RESID 43 (S): H 8.208 8.208 8.340 -0.132 RESID 44 (A): N 123.757 123.757 124.396 -0.639 RESID 44 (A): HA 4.281 4.281 4.205 0.076 RESID 44 (A): CA 54.526 54.526 54.829 -0.303 RESID 44 (A): CB 19.333 19.333 18.278 1.055 RESID 44 (A): H 7.964 7.964 8.044 -0.080 RESID 45 (W): N 122.904 122.904 120.694 2.210 RESID 45 (W): HA 4.228 4.228 4.405 -0.177 RESID 45 (W): CA 61.630 61.630 60.534 1.096 RESID 45 (W): CB 27.524 27.524 29.231 -1.707 RESID 45 (W): H 8.001 8.001 7.864 0.137 RESID 46 (F): N 116.699 116.699 118.296 -1.597 RESID 46 (F): HA 3.886 3.886 3.603 0.283 RESID 46 (F): CA 61.692 61.692 62.193 -0.501 RESID 46 (F): CB 37.845 37.845 38.028 -0.182 RESID 46 (F): H 8.250 8.250 8.308 -0.058 RESID 47 (S): N 113.740 113.740 115.921 -2.181 RESID 47 (S): HA 4.419 4.419 4.535 -0.116 RESID 47 (S): CA 61.723 61.723 61.575 0.148 RESID 47 (S): CB 62.769 62.769 62.708 0.061 RESID 47 (S): H 8.331 8.331 8.823 -0.492 RESID 48 (F): N 124.310 124.310 124.377 -0.067 RESID 48 (F): HA 4.252 4.252 4.217 0.035 RESID 48 (F): CA 61.787 61.787 60.971 0.815 RESID 48 (F): CB 38.931 38.931 38.754 0.177 RESID 48 (F): H 8.175 8.175 8.014 0.161 RESID 49 (L): N 120.565 120.565 120.439 0.126 RESID 49 (L): HA 3.522 3.522 3.387 0.135 RESID 49 (L): CA 58.233 58.233 58.136 0.097 RESID 49 (L): CB 41.525 41.525 41.520 0.005 RESID 49 (L): H 8.212 8.212 8.428 -0.216 RESID 50 (E): N 120.639 120.639 117.934 2.705 RESID 50 (E): HA 4.576 4.576 4.249 0.327 RESID 50 (E): CA 59.176 59.176 58.923 0.253 RESID 50 (E): CB 30.624 30.624 29.551 1.073 RESID 50 (E): H 8.702 8.702 8.709 -0.007 RESID 51 (S): N 116.044 116.044 113.061 2.983 RESID 51 (S): HA 4.178 4.178 4.297 -0.119 RESID 51 (S): CA 60.575 60.575 60.530 0.045 RESID 51 (S): CB 62.881 62.881 63.666 -0.785 RESID 51 (S): H 8.272 8.272 7.701 0.571 RESID 52 (H): N 118.134 118.134 118.193 -0.059 RESID 52 (H): HA 4.404 4.404 4.608 -0.204 RESID 52 (H): CA 56.417 56.417 53.787 2.630 RESID 52 (H): CB 28.420 28.420 31.175 -2.755 RESID 52 (H): H 7.217 7.217 7.422 -0.205 RESID 53 (N): N 113.597 113.597 119.951 -6.354 RESID 53 (N): HA 4.510 4.510 4.705 -0.195 RESID 53 (N): CA 54.805 54.805 53.728 1.077 RESID 53 (N): CB 36.763 36.763 37.314 -0.551 RESID 53 (N): H 7.893 7.893 8.858 -0.965 RESID 54 (K): N 113.123 113.123 118.688 -5.565 RESID 54 (K): HA 4.235 4.235 4.417 -0.182 RESID 54 (K): CA 54.263 54.263 55.621 -1.358 RESID 54 (K): CB 33.545 33.545 33.698 -0.153 RESID 54 (K): H 8.082 8.082 7.741 0.341 RESID 55 (L): N 120.215 120.215 120.962 -0.747 RESID 55 (L): HA 4.655 4.655 4.561 0.094 RESID 55 (L): CA 55.267 55.267 55.092 0.175 RESID 55 (L): CB 46.377 46.377 44.039 2.338 RESID 55 (L): H 6.882 6.882 7.383 -0.501 RESID 56 (D): N 120.831 120.831 127.056 -6.225 RESID 56 (D): HA 4.392 4.392 4.685 -0.293 RESID 56 (D): CA 53.666 53.666 53.993 -0.327 RESID 56 (D): CB 42.315 42.315 42.971 -0.657 RESID 56 (D): H 8.078 8.078 8.626 -0.548 RESID 57 (K): N 115.203 115.203 117.724 -2.521 RESID 57 (K): HA 3.365 3.365 4.084 -0.719 RESID 57 (K): CA 58.652 58.652 58.366 0.286 RESID 57 (K): CB 31.318 31.318 32.434 -1.116 RESID 57 (K): H 7.958 7.958 8.544 -0.586 RESID 58 (D): N 118.074 118.074 114.209 3.865 RESID 58 (D): HA 4.957 4.957 4.293 0.664 RESID 58 (D): CA 54.283 54.283 53.872 0.411 RESID 58 (D): CB 43.059 43.059 41.632 1.427 RESID 58 (D): H 8.336 8.336 7.818 0.518 RESID 59 (N): N 119.835 119.835 119.030 0.805 RESID 59 (N): HA 4.960 4.960 4.797 0.163 RESID 59 (N): CA 52.729 52.729 53.680 -0.951 RESID 59 (N): CB 38.877 38.877 39.093 -0.216 RESID 59 (N): H 7.850 7.850 8.072 -0.222 RESID 60 (L): N 125.541 125.541 120.068 5.473 RESID 60 (L): HA 4.560 4.560 4.835 -0.275 RESID 60 (L): CA 54.248 54.248 56.826 -2.578 RESID 60 (L): CB 42.190 42.190 42.498 -0.308 RESID 60 (L): H 8.995 8.995 8.347 0.648 RESID 61 (S): N 114.344 114.344 117.513 -3.169 RESID 61 (S): HA 4.159 4.159 4.451 -0.292 RESID 61 (S): CA 62.002 62.002 61.218 0.784 RESID 61 (S): CB 62.987 62.987 62.761 0.226 RESID 61 (S): H 7.880 7.880 8.255 -0.375 RESID 62 (Y): N 125.087 125.087 121.650 3.437 RESID 62 (Y): HA 4.299 4.299 4.295 0.004 RESID 62 (Y): CA 62.205 62.205 59.924 2.281 RESID 62 (Y): CB 38.925 38.925 37.996 0.929 RESID 62 (Y): H 8.765 8.765 8.359 0.406 RESID 63 (I): N 111.338 111.338 116.317 -4.979 RESID 63 (I): HA 3.642 3.642 3.427 0.215 RESID 63 (I): CA 65.118 65.118 63.895 1.222 RESID 63 (I): CB 37.383 37.383 37.913 -0.530 RESID 63 (I): H 7.631 7.631 7.530 0.101 RESID 64 (E): N 121.049 121.049 122.207 -1.158 RESID 64 (E): HA 3.725 3.725 4.089 -0.364 RESID 64 (E): CA 60.895 60.895 60.199 0.696 RESID 64 (E): CB 30.238 30.238 29.655 0.583 RESID 64 (E): H 7.987 7.987 8.492 -0.505 RESID 65 (H): N 117.657 117.657 119.516 -1.859 RESID 65 (H): HA 4.438 4.438 4.529 -0.091 RESID 65 (H): CA 59.022 59.022 59.340 -0.318 RESID 65 (H): CB 28.587 28.587 29.767 -1.180 RESID 65 (H): H 7.513 7.513 8.076 -0.563 RESID 66 (I): N 118.281 118.281 119.022 -0.741 RESID 66 (I): HA 3.427 3.427 3.497 -0.070 RESID 66 (I): CA 61.738 61.738 63.600 -1.862 RESID 66 (I): CB 35.086 35.086 36.157 -1.071 RESID 66 (I): H 7.924 7.924 7.601 0.323 RESID 67 (F): N 121.084 121.084 116.589 4.495 RESID 67 (F): HA 4.466 4.466 4.164 0.302 RESID 67 (F): CA 57.682 57.682 61.114 -3.432 RESID 67 (F): CB 36.678 36.678 37.805 -1.127 RESID 67 (F): H 8.737 8.737 7.789 0.948 RESID 68 (E): N 120.739 120.739 120.082 0.657 RESID 68 (E): HA 4.086 4.086 4.130 -0.044 RESID 68 (E): CA 60.100 60.100 59.133 0.967 RESID 68 (E): CB 29.735 29.735 29.760 -0.025 RESID 68 (E): H 8.228 8.228 7.535 0.693 RESID 69 (I): N 117.535 117.535 113.345 4.190 RESID 69 (I): HA 4.040 4.040 3.978 0.062 RESID 69 (I): CA 64.231 64.231 63.092 1.139 RESID 69 (I): CB 37.627 37.627 38.228 -0.601 RESID 69 (I): H 8.393 8.393 7.838 0.555 RESID 70 (S): N 115.058 115.058 115.733 -0.675 RESID 70 (S): HA 4.419 4.419 4.369 0.050 RESID 70 (S): CA 58.502 58.502 57.424 1.078 RESID 70 (S): CB 63.029 63.029 63.994 -0.965 RESID 70 (S): H 7.857 7.857 7.988 -0.131 RESID 71 (R): N 115.621 115.621 125.455 -9.834 RESID 71 (R): HA 3.902 3.902 4.289 -0.387 RESID 71 (R): CA 56.452 56.452 56.175 0.277 RESID 71 (R): CB 26.350 26.350 27.652 -1.302 RESID 71 (R): H 7.753 7.753 8.654 -0.901 RESID 72 (R): N 115.226 115.226 119.399 -4.173 RESID 72 (R): HA 5.074 5.074 4.943 0.131 RESID 72 (R): CA 49.613 49.613 53.968 -4.355 RESID 72 (R): CB 28.562 28.562 31.122 -2.560 RESID 72 (R): H 8.006 8.006 8.461 -0.455 RESID 73 (P): HA 4.337 4.337 4.434 -0.097 RESID 73 (P): CA 64.698 64.698 64.809 -0.112 RESID 73 (P): CB 31.329 31.329 31.805 -0.476 RESID 74 (D): N 118.600 118.600 119.471 -0.871 RESID 74 (D): HA 4.180 4.180 4.390 -0.210 RESID 74 (D): CA 55.990 55.990 57.847 -1.857 RESID 74 (D): CB 38.035 38.035 40.064 -2.029 RESID 74 (D): H 9.152 9.152 8.585 0.567 RESID 75 (L): N 120.762 120.762 119.867 0.895 RESID 75 (L): HA 3.907 3.907 3.957 -0.050 RESID 75 (L): CA 56.362 56.362 57.069 -0.707 RESID 75 (L): CB 38.639 38.639 41.270 -2.631 RESID 75 (L): H 7.044 7.044 7.500 -0.456 RESID 76 (L): N 118.917 118.917 120.744 -1.827 RESID 76 (L): HA 4.118 4.118 4.008 0.110 RESID 76 (L): CA 58.853 58.853 58.807 0.046 RESID 76 (L): CB 42.606 42.606 41.377 1.229 RESID 76 (L): H 7.850 7.850 7.888 -0.038 RESID 77 (T): N 114.574 114.574 115.696 -1.122 RESID 77 (T): HA 3.830 3.830 3.918 -0.088 RESID 77 (T): CA 66.882 66.882 66.868 0.014 RESID 77 (T): CB 68.991 68.991 68.285 0.706 RESID 77 (T): H 8.287 8.287 8.401 -0.114 RESID 78 (M): N 118.873 118.873 118.574 0.299 RESID 78 (M): HA 4.155 4.155 4.244 -0.089 RESID 78 (M): CA 59.838 59.838 58.003 1.835 RESID 78 (M): CB 32.697 32.697 31.268 1.429 RESID 78 (M): H 7.032 7.032 7.673 -0.641 RESID 79 (V): N 120.046 120.046 119.887 0.159 RESID 79 (V): HA 3.721 3.721 3.836 -0.115 RESID 79 (V): CA 66.981 66.981 65.561 1.420 RESID 79 (V): CB 32.032 32.032 30.691 1.341 RESID 79 (V): H 7.633 7.633 7.552 0.081 RESID 80 (V): N 121.510 121.510 121.087 0.423 RESID 80 (V): HA 3.541 3.541 3.694 -0.153 RESID 80 (V): CA 67.105 67.105 67.124 -0.019 RESID 80 (V): CB 31.847 31.847 30.762 1.085 RESID 80 (V): H 8.601 8.601 8.680 -0.079 RESID 81 (D): N 121.760 121.760 119.835 1.925 RESID 81 (D): HA 4.353 4.353 4.353 -0.000 RESID 81 (D): CA 57.676 57.676 57.353 0.322 RESID 81 (D): CB 40.571 40.571 40.809 -0.237 RESID 81 (D): H 8.677 8.677 8.616 0.061 RESID 82 (Y): N 121.025 121.025 121.076 -0.051 RESID 82 (Y): HA 4.187 4.187 4.041 0.146 RESID 82 (Y): CA 61.503 61.503 61.553 -0.050 RESID 82 (Y): CB 38.623 38.623 38.474 0.149 RESID 82 (Y): H 7.608 7.608 8.102 -0.494 RESID 83 (R): N 119.379 119.379 118.694 0.685 RESID 83 (R): HA 3.671 3.671 3.701 -0.030 RESID 83 (R): CA 59.877 59.877 59.330 0.547 RESID 83 (R): CB 30.378 30.378 29.567 0.811 RESID 83 (R): H 8.596 8.596 8.080 0.516 RESID 84 (T): N 113.330 113.330 116.317 -2.987 RESID 84 (T): HA 3.946 3.946 4.074 -0.128 RESID 84 (T): CA 65.316 65.316 66.479 -1.163 RESID 84 (T): CB 69.273 69.273 68.438 0.835 RESID 84 (T): H 8.305 8.305 7.825 0.479 RESID 85 (R): N 121.457 121.457 121.965 -0.508 RESID 85 (R): HA 4.057 4.057 3.991 0.066 RESID 85 (R): CA 58.905 58.905 59.531 -0.626 RESID 85 (R): CB 30.805 30.805 29.233 1.572 RESID 85 (R): H 7.949 7.949 8.577 -0.628 RESID 86 (V): N 117.232 117.232 119.915 -2.683 RESID 86 (V): HA 3.797 3.797 3.818 -0.021 RESID 86 (V): CA 64.264 64.264 64.986 -0.722 RESID 86 (V): CB 31.707 31.707 30.619 1.088 RESID 86 (V): H 7.962 7.962 7.762 0.200 RESID 87 (L): N 120.870 120.870 121.979 -1.109 RESID 87 (L): HA 4.158 4.158 3.995 0.163 RESID 87 (L): CA 56.056 56.056 58.221 -2.164 RESID 87 (L): CB 41.733 41.733 41.246 0.487 RESID 87 (L): H 7.463 7.463 7.282 0.181 RESID 88 (K): N 118.925 118.925 118.865 0.060 RESID 88 (K): HA 4.168 4.168 4.161 0.007 RESID 88 (K): CA 56.689 56.689 58.063 -1.374 RESID 88 (K): CB 32.122 32.122 32.801 -0.679 RESID 88 (K): H 7.602 7.602 8.060 -0.458 RESID 89 (I): N 120.845 120.845 119.147 1.698 RESID 89 (I): HA 4.049 4.049 3.880 0.169 RESID 89 (I): CA 61.867 61.867 62.882 -1.015 RESID 89 (I): CB 38.660 38.660 38.561 0.099 RESID 89 (I): H 7.882 7.882 8.011 -0.129 N HA C CA CB H RESID 3 (E): 0.756 0.106 ----- -0.402 0.671 -0.686 RESID 4 (Y): 3.640 0.325 ----- 0.069 0.933 -0.096 RESID 5 (G): -0.330 ----- ----- -0.330 ----- -0.066 RESID 6 (T): 0.332 -0.329 ----- 0.950 -0.253 -0.065 RESID 7 (L): 0.006 0.151 ----- 0.384 -1.353 -0.576 RESID 8 (L): -2.369 -0.003 ----- 0.050 0.282 0.168 RESID 9 (Q): 1.889 -0.048 ----- -0.440 0.863 0.196 RESID 10 (D): 1.966 0.000 ----- 0.109 -0.589 0.478 RESID 11 (L): 1.754 -0.305 ----- 0.490 2.140 1.092 RESID 12 (T): -1.680 -0.195 ----- 1.522 0.412 0.190 RESID 13 (N): 0.608 0.062 ----- -1.108 0.071 -0.364 RESID 14 (N): 2.542 0.135 ----- 0.218 2.070 0.193 RESID 15 (I): -1.825 0.633 ----- -0.179 4.174 -0.117 RESID 16 (T): 0.560 0.043 ----- 0.717 0.270 0.930 RESID 17 (L): -4.232 0.068 ----- 0.206 -0.574 -0.219 RESID 18 (E): 1.347 0.007 ----- 0.219 0.084 -0.168 RESID 19 (D): 0.651 -0.205 ----- -0.527 0.881 -0.542 RESID 20 (L): -0.031 -0.352 ----- -1.221 -0.516 0.133 RESID 21 (E): -0.833 0.032 ----- -0.045 0.234 -0.395 RESID 22 (Q): -1.632 -0.048 ----- -0.083 -0.392 -0.612 RESID 23 (L): 0.798 -0.090 ----- 0.023 -1.610 0.016 RESID 24 (K): -2.899 0.025 ----- 1.530 0.125 -0.028 RESID 25 (S): 0.872 0.036 ----- -0.096 -0.172 -0.178 RESID 26 (A): -1.160 0.038 ----- -0.613 0.264 -0.113 RESID 27 (C): -2.460 0.216 ----- -1.226 1.960 -0.859 RESID 28 (K): -2.608 -0.066 ----- -0.877 -0.018 0.327 RESID 29 (E): 0.881 -0.105 ----- -0.114 -0.793 0.115 RESID 30 (D): -0.454 -0.002 ----- 0.330 -0.097 -0.240 RESID 31 (I): -5.077 -0.252 ----- 0.374 -0.932 -0.905 RESID 32 (P): ----- -0.072 ----- -0.380 0.070 ----- RESID 33 (S): -0.397 0.185 ----- -0.894 -0.071 -0.078 RESID 34 (E): 1.992 0.111 ----- -0.745 -0.678 0.676 RESID 35 (K): -0.234 0.376 ----- -2.329 0.722 -0.157 RESID 36 (S): -1.443 -0.299 ----- 0.038 0.059 -0.912 RESID 37 (E): -3.035 -0.068 ----- -0.897 0.293 0.476 RESID 38 (E): -0.879 -0.099 ----- 0.140 0.622 -0.377 RESID 39 (I): -2.279 -0.186 ----- -0.073 1.601 0.165 RESID 40 (T): -3.024 0.113 ----- -1.662 1.170 0.157 RESID 41 (T): -4.363 0.125 ----- -1.392 2.736 -0.247 RESID 42 (G): -2.251 ----- ----- 0.259 ----- 0.196 RESID 43 (S): -3.190 0.013 ----- 0.273 -0.724 -0.132 RESID 44 (A): -0.639 0.076 ----- -0.303 1.055 -0.080 RESID 45 (W): 2.210 -0.177 ----- 1.096 -1.707 0.137 RESID 46 (F): -1.597 0.283 ----- -0.501 -0.182 -0.058 RESID 47 (S): -2.181 -0.116 ----- 0.148 0.061 -0.492 RESID 48 (F): -0.067 0.035 ----- 0.815 0.177 0.161 RESID 49 (L): 0.126 0.135 ----- 0.097 0.005 -0.216 RESID 50 (E): 2.705 0.327 ----- 0.253 1.073 -0.007 RESID 51 (S): 2.983 -0.119 ----- 0.045 -0.785 0.571 RESID 52 (H): -0.059 -0.204 ----- 2.630 -2.755 -0.205 RESID 53 (N): -6.354 -0.195 ----- 1.077 -0.551 -0.965 RESID 54 (K): -5.565 -0.182 ----- -1.358 -0.153 0.341 RESID 55 (L): -0.747 0.094 ----- 0.175 2.338 -0.501 RESID 56 (D): -6.225 -0.293 ----- -0.327 -0.657 -0.548 RESID 57 (K): -2.521 -0.719 ----- 0.286 -1.116 -0.586 RESID 58 (D): 3.865 0.664 ----- 0.411 1.427 0.518 RESID 59 (N): 0.805 0.163 ----- -0.951 -0.216 -0.222 RESID 60 (L): 5.473 -0.275 ----- -2.578 -0.308 0.648 RESID 61 (S): -3.169 -0.292 ----- 0.784 0.226 -0.375 RESID 62 (Y): 3.437 0.004 ----- 2.281 0.929 0.406 RESID 63 (I): -4.979 0.215 ----- 1.222 -0.530 0.101 RESID 64 (E): -1.158 -0.364 ----- 0.696 0.583 -0.505 RESID 65 (H): -1.859 -0.091 ----- -0.318 -1.180 -0.563 RESID 66 (I): -0.741 -0.070 ----- -1.862 -1.071 0.323 RESID 67 (F): 4.495 0.302 ----- -3.432 -1.127 0.948 RESID 68 (E): 0.657 -0.044 ----- 0.967 -0.025 0.693 RESID 69 (I): 4.190 0.062 ----- 1.139 -0.601 0.555 RESID 70 (S): -0.675 0.050 ----- 1.078 -0.965 -0.131 RESID 71 (R): -9.834 -0.387 ----- 0.277 -1.302 -0.901 RESID 72 (R): -4.173 0.131 ----- -4.355 -2.560 -0.455 RESID 73 (P): ----- -0.097 ----- -0.112 -0.476 ----- RESID 74 (D): -0.871 -0.210 ----- -1.857 -2.029 0.567 RESID 75 (L): 0.895 -0.050 ----- -0.707 -2.631 -0.456 RESID 76 (L): -1.827 0.110 ----- 0.046 1.229 -0.038 RESID 77 (T): -1.122 -0.088 ----- 0.014 0.706 -0.114 RESID 78 (M): 0.299 -0.089 ----- 1.835 1.429 -0.641 RESID 79 (V): 0.159 -0.115 ----- 1.420 1.341 0.081 RESID 80 (V): 0.423 -0.153 ----- -0.019 1.085 -0.079 RESID 81 (D): 1.925 -0.000 ----- 0.322 -0.237 0.061 RESID 82 (Y): -0.051 0.146 ----- -0.050 0.149 -0.494 RESID 83 (R): 0.685 -0.030 ----- 0.547 0.811 0.516 RESID 84 (T): -2.987 -0.128 ----- -1.163 0.835 0.479 RESID 85 (R): -0.508 0.066 ----- -0.626 1.572 -0.628 RESID 86 (V): -2.683 -0.021 ----- -0.722 1.088 0.200 RESID 87 (L): -1.109 0.163 ----- -2.164 0.487 0.181 RESID 88 (K): 0.060 0.007 ----- -1.374 -0.679 -0.458 RESID 89 (I): 1.698 0.169 ----- -1.015 0.099 -0.129 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 86 Average Difference: 0.635 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 86 Average Difference: 0.013 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 88 Average Difference: 0.165 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 86 Average Difference: -0.101 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 86 Average Difference: 0.064 +/- 0.452 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 123.711 0.673 RESID 2 (A): HA 4.199 4.199 4.183 0.016 RESID 2 (A): CA 54.652 54.652 55.267 -0.615 RESID 2 (A): CB 18.385 18.385 17.876 0.509 RESID 2 (A): H 8.326 8.326 8.415 -0.089 RESID 3 (E): N 118.800 118.800 118.345 0.455 RESID 3 (E): HA 4.198 4.198 4.093 0.105 RESID 3 (E): CA 59.404 59.404 59.798 -0.394 RESID 3 (E): CB 29.556 29.556 28.902 0.654 RESID 3 (E): H 8.411 8.411 9.140 -0.729 RESID 4 (Y): N 123.838 123.838 120.664 3.174 RESID 4 (Y): HA 4.004 4.004 3.644 0.360 RESID 4 (Y): CA 60.632 60.632 60.136 0.496 RESID 4 (Y): CB 38.402 38.402 37.723 0.679 RESID 4 (Y): H 8.448 8.448 8.357 0.091 RESID 5 (G): N 105.816 105.816 105.953 -0.137 RESID 5 (G): CA 47.142 47.142 47.299 -0.157 RESID 5 (G): H 8.250 8.250 8.209 0.041 RESID 6 (T): N 119.523 119.523 119.618 -0.095 RESID 6 (T): HA 3.802 3.802 3.860 -0.058 RESID 6 (T): CA 66.449 66.449 65.498 0.951 RESID 6 (T): CB 68.391 68.391 68.961 -0.570 RESID 6 (T): H 7.868 7.868 7.957 -0.089 RESID 7 (L): N 123.502 123.502 123.271 0.231 RESID 7 (L): HA 4.239 4.239 3.838 0.401 RESID 7 (L): CA 58.225 58.225 58.084 0.141 RESID 7 (L): CB 39.753 39.753 41.190 -1.437 RESID 7 (L): H 7.594 7.594 8.179 -0.585 RESID 8 (L): N 115.222 115.222 117.655 -2.433 RESID 8 (L): HA 3.273 3.273 3.338 -0.065 RESID 8 (L): CA 58.134 58.134 58.439 -0.305 RESID 8 (L): CB 40.136 40.136 39.992 0.144 RESID 8 (L): H 7.654 7.654 7.345 0.309 RESID 9 (Q): N 120.743 120.743 118.784 1.959 RESID 9 (Q): HA 3.879 3.879 3.933 -0.054 RESID 9 (Q): CA 58.776 58.776 59.256 -0.480 RESID 9 (Q): CB 28.928 28.928 28.127 0.801 RESID 9 (Q): H 7.688 7.688 7.438 0.250 RESID 10 (D): N 122.554 122.554 120.507 2.047 RESID 10 (D): HA 4.333 4.333 4.354 -0.021 RESID 10 (D): CA 57.677 57.677 57.629 0.048 RESID 10 (D): CB 39.937 39.937 40.658 -0.721 RESID 10 (D): H 8.656 8.656 8.216 0.440 RESID 11 (L): N 119.408 119.408 117.301 2.107 RESID 11 (L): HA 3.886 3.886 4.183 -0.297 RESID 11 (L): CA 58.485 58.485 58.085 0.400 RESID 11 (L): CB 43.253 43.253 40.972 2.281 RESID 11 (L): H 8.805 8.805 7.654 1.151 RESID 12 (T): N 113.945 113.945 115.843 -1.898 RESID 12 (T): HA 3.875 3.875 4.041 -0.166 RESID 12 (T): CA 67.829 67.829 66.988 0.841 RESID 12 (T): CB 68.521 68.521 68.270 0.251 RESID 12 (T): H 8.305 8.305 7.858 0.447 RESID 13 (N): N 119.138 119.138 118.451 0.687 RESID 13 (N): HA 4.590 4.590 4.559 0.031 RESID 13 (N): CA 54.650 54.650 55.677 -1.027 RESID 13 (N): CB 38.263 38.263 38.193 0.070 RESID 13 (N): H 8.180 8.180 8.282 -0.102 RESID 14 (N): N 117.905 117.905 115.414 2.491 RESID 14 (N): HA 4.826 4.826 4.684 0.142 RESID 14 (N): CA 53.358 53.358 53.232 0.126 RESID 14 (N): CB 41.458 41.458 39.428 2.030 RESID 14 (N): H 7.778 7.778 7.602 0.176 RESID 15 (I): N 120.690 120.690 121.744 -1.054 RESID 15 (I): HA 4.711 4.711 4.097 0.614 RESID 15 (I): CA 60.877 60.877 60.889 -0.012 RESID 15 (I): CB 41.344 41.344 37.050 4.294 RESID 15 (I): H 7.234 7.234 7.246 -0.012 RESID 16 (T): N 120.066 120.066 118.694 1.372 RESID 16 (T): HA 4.536 4.536 4.580 -0.044 RESID 16 (T): CA 60.804 60.804 59.975 0.829 RESID 16 (T): CB 71.263 71.263 71.370 -0.106 RESID 16 (T): H 9.188 9.188 8.200 0.988 RESID 17 (L): N 121.043 121.043 124.401 -3.358 RESID 17 (L): HA 3.996 3.996 3.929 0.067 RESID 17 (L): CA 58.693 58.693 58.682 0.011 RESID 17 (L): CB 41.327 41.327 41.257 0.070 RESID 17 (L): H 8.662 8.662 8.937 -0.275 RESID 18 (E): N 118.968 118.968 118.699 0.269 RESID 18 (E): HA 3.947 3.947 4.137 -0.190 RESID 18 (E): CA 59.986 59.986 59.531 0.455 RESID 18 (E): CB 29.148 29.148 29.335 -0.187 RESID 18 (E): H 8.374 8.374 8.521 -0.147 RESID 19 (D): N 121.542 121.542 120.682 0.860 RESID 19 (D): HA 4.143 4.143 4.304 -0.161 RESID 19 (D): CA 56.591 56.591 57.493 -0.902 RESID 19 (D): CB 41.312 41.312 40.720 0.592 RESID 19 (D): H 7.857 7.857 8.385 -0.528 RESID 20 (L): N 120.904 120.904 120.883 0.021 RESID 20 (L): HA 3.417 3.417 3.791 -0.374 RESID 20 (L): CA 56.914 56.914 58.027 -1.113 RESID 20 (L): CB 41.102 41.102 41.658 -0.556 RESID 20 (L): H 8.412 8.412 8.289 0.123 RESID 21 (E): N 117.187 117.187 118.486 -1.299 RESID 21 (E): HA 3.798 3.798 3.727 0.071 RESID 21 (E): CA 59.271 59.271 59.636 -0.365 RESID 21 (E): CB 28.917 28.917 29.082 -0.165 RESID 21 (E): H 7.462 7.462 7.741 -0.279 RESID 22 (Q): N 118.617 118.617 120.412 -1.795 RESID 22 (Q): HA 4.019 4.019 4.056 -0.037 RESID 22 (Q): CA 58.587 58.587 58.712 -0.125 RESID 22 (Q): CB 28.235 28.235 28.690 -0.455 RESID 22 (Q): H 7.135 7.135 7.543 -0.408 RESID 23 (L): N 121.325 121.325 120.287 1.038 RESID 23 (L): HA 3.705 3.705 3.810 -0.105 RESID 23 (L): CA 57.785 57.785 57.788 -0.003 RESID 23 (L): CB 39.620 39.620 41.165 -1.545 RESID 23 (L): H 7.833 7.833 7.825 0.008 RESID 24 (K): N 116.045 116.045 118.961 -2.916 RESID 24 (K): HA 3.650 3.650 3.704 -0.054 RESID 24 (K): CA 60.545 60.545 58.448 2.097 RESID 24 (K): CB 31.812 31.812 31.518 0.294 RESID 24 (K): H 8.307 8.307 8.263 0.044 RESID 25 (S): N 116.071 116.071 115.604 0.467 RESID 25 (S): HA 4.111 4.111 4.108 0.003 RESID 25 (S): CA 61.557 61.557 61.709 -0.152 RESID 25 (S): CB 62.565 62.565 62.573 -0.008 RESID 25 (S): H 7.781 7.781 8.117 -0.336 RESID 26 (A): N 123.448 123.448 124.041 -0.593 RESID 26 (A): HA 4.175 4.175 4.044 0.131 RESID 26 (A): CA 54.249 54.249 54.942 -0.693 RESID 26 (A): CB 18.713 18.713 18.270 0.443 RESID 26 (A): H 7.735 7.735 7.917 -0.182 RESID 27 (C): N 113.480 113.480 116.867 -3.387 RESID 27 (C): HA 4.631 4.631 4.458 0.173 RESID 27 (C): CA 59.381 59.381 60.610 -1.229 RESID 27 (C): CB 28.634 28.634 26.845 1.789 RESID 27 (C): H 7.390 7.390 8.200 -0.810 RESID 28 (K): N 118.354 118.354 120.879 -2.525 RESID 28 (K): HA 3.945 3.945 4.000 -0.055 RESID 28 (K): CA 58.420 58.420 59.390 -0.970 RESID 28 (K): CB 31.547 31.547 31.437 0.110 RESID 28 (K): H 7.634 7.634 7.738 -0.104 RESID 29 (E): N 118.875 118.875 118.075 0.800 RESID 29 (E): HA 4.157 4.157 4.223 -0.066 RESID 29 (E): CA 58.240 58.240 58.347 -0.107 RESID 29 (E): CB 28.864 28.864 29.781 -0.917 RESID 29 (E): H 8.552 8.552 8.490 0.062 RESID 30 (D): N 117.610 117.610 117.919 -0.309 RESID 30 (D): HA 4.588 4.588 4.637 -0.049 RESID 30 (D): CA 55.883 55.883 55.721 0.162 RESID 30 (D): CB 41.527 41.527 41.706 -0.179 RESID 30 (D): H 7.962 7.962 8.163 -0.201 RESID 31 (I): N 116.930 116.930 121.952 -5.022 RESID 31 (I): HA 4.367 4.367 4.582 -0.215 RESID 31 (I): CA 58.033 58.033 57.603 0.430 RESID 31 (I): CB 38.769 38.769 39.754 -0.985 RESID 31 (I): H 7.317 7.317 8.256 -0.939 RESID 32 (P): HA 4.461 4.461 4.561 -0.100 RESID 32 (P): CA 62.845 62.845 62.900 -0.055 RESID 32 (P): CB 32.514 32.514 32.481 0.033 RESID 33 (S): N 119.808 119.808 119.689 0.119 RESID 33 (S): HA 4.141 4.141 3.915 0.226 RESID 33 (S): CA 61.125 61.125 62.204 -1.079 RESID 33 (S): CB 63.000 63.000 63.056 -0.056 RESID 33 (S): H 8.778 8.778 8.822 -0.044 RESID 34 (E): N 120.906 120.906 119.295 1.611 RESID 34 (E): HA 4.205 4.205 4.218 -0.013 RESID 34 (E): CA 58.700 58.700 59.528 -0.828 RESID 34 (E): CB 28.712 28.712 29.234 -0.522 RESID 34 (E): H 9.336 9.336 8.662 0.674 RESID 35 (K): N 117.698 117.698 117.982 -0.284 RESID 35 (K): HA 4.347 4.347 3.961 0.386 RESID 35 (K): CA 55.460 55.460 57.799 -2.339 RESID 35 (K): CB 32.257 32.257 31.514 0.743 RESID 35 (K): H 7.659 7.659 7.823 -0.164 RESID 36 (S): N 114.472 114.472 115.511 -1.039 RESID 36 (S): HA 3.652 3.652 4.137 -0.485 RESID 36 (S): CA 61.450 61.450 61.321 0.129 RESID 36 (S): CB 62.820 62.820 62.777 0.043 RESID 36 (S): H 7.732 7.732 8.409 -0.677 RESID 37 (E): N 118.258 118.258 121.583 -3.325 RESID 37 (E): HA 3.970 3.970 4.037 -0.067 RESID 37 (E): CA 58.113 58.113 58.872 -0.759 RESID 37 (E): CB 29.544 29.544 29.498 0.046 RESID 37 (E): H 8.187 8.187 7.847 0.340 RESID 38 (E): N 115.652 115.652 116.653 -1.001 RESID 38 (E): HA 4.196 4.196 4.265 -0.069 RESID 38 (E): CA 56.494 56.494 56.385 0.109 RESID 38 (E): CB 30.102 30.102 29.561 0.541 RESID 38 (E): H 7.472 7.472 7.896 -0.424 RESID 39 (I): N 121.367 121.367 123.463 -2.096 RESID 39 (I): HA 3.985 3.985 4.112 -0.127 RESID 39 (I): CA 60.919 60.919 61.085 -0.166 RESID 39 (I): CB 37.404 37.404 36.010 1.394 RESID 39 (I): H 7.504 7.504 7.179 0.325 RESID 40 (T): N 115.102 115.102 116.771 -1.669 RESID 40 (T): HA 4.459 4.459 4.337 0.122 RESID 40 (T): CA 61.169 61.169 62.594 -1.425 RESID 40 (T): CB 69.913 69.913 68.968 0.945 RESID 40 (T): H 8.173 8.173 7.916 0.257 RESID 41 (T): N 108.664 108.664 112.422 -3.758 RESID 41 (T): HA 4.602 4.602 4.537 0.065 RESID 41 (T): CA 59.116 59.116 60.744 -1.628 RESID 41 (T): CB 73.442 73.442 70.581 2.861 RESID 41 (T): H 7.104 7.104 7.323 -0.219 RESID 42 (G): N 109.200 109.200 112.129 -2.929 RESID 42 (G): CA 47.511 47.511 47.184 0.328 RESID 42 (G): H 9.196 9.196 9.041 0.155 RESID 43 (S): N 114.564 114.564 117.438 -2.874 RESID 43 (S): HA 4.360 4.360 4.386 -0.026 RESID 43 (S): CA 61.523 61.523 62.025 -0.502 RESID 43 (S): CB 62.448 62.448 63.117 -0.668 RESID 43 (S): H 8.208 8.208 8.336 -0.128 RESID 44 (A): N 123.757 123.757 124.413 -0.656 RESID 44 (A): HA 4.281 4.281 4.211 0.070 RESID 44 (A): CA 54.526 54.526 54.915 -0.389 RESID 44 (A): CB 19.333 19.333 18.271 1.062 RESID 44 (A): H 7.964 7.964 8.059 -0.095 RESID 45 (W): N 122.904 122.904 120.434 2.470 RESID 45 (W): HA 4.228 4.228 4.392 -0.164 RESID 45 (W): CA 61.630 61.630 60.645 0.985 RESID 45 (W): CB 27.524 27.524 29.210 -1.686 RESID 45 (W): H 8.001 8.001 7.819 0.181 RESID 46 (F): N 116.699 116.699 118.928 -2.229 RESID 46 (F): HA 3.886 3.886 3.660 0.226 RESID 46 (F): CA 61.692 61.692 61.898 -0.206 RESID 46 (F): CB 37.845 37.845 38.145 -0.299 RESID 46 (F): H 8.250 8.250 7.834 0.416 RESID 47 (S): N 113.740 113.740 115.363 -1.623 RESID 47 (S): HA 4.419 4.419 4.337 0.082 RESID 47 (S): CA 61.723 61.723 61.568 0.155 RESID 47 (S): CB 62.769 62.769 62.481 0.288 RESID 47 (S): H 8.331 8.331 8.825 -0.494 RESID 48 (F): N 124.310 124.310 124.119 0.191 RESID 48 (F): HA 4.252 4.252 4.193 0.059 RESID 48 (F): CA 61.787 61.787 60.960 0.827 RESID 48 (F): CB 38.931 38.931 38.781 0.150 RESID 48 (F): H 8.175 8.175 8.098 0.077 RESID 49 (L): N 120.565 120.565 120.365 0.200 RESID 49 (L): HA 3.522 3.522 3.414 0.108 RESID 49 (L): CA 58.233 58.233 58.072 0.161 RESID 49 (L): CB 41.525 41.525 41.530 -0.005 RESID 49 (L): H 8.212 8.212 8.395 -0.183 RESID 50 (E): N 120.639 120.639 117.568 3.071 RESID 50 (E): HA 4.576 4.576 4.215 0.361 RESID 50 (E): CA 59.176 59.176 58.866 0.310 RESID 50 (E): CB 30.624 30.624 29.478 1.146 RESID 50 (E): H 8.702 8.702 8.645 0.057 RESID 51 (S): N 116.044 116.044 113.109 2.935 RESID 51 (S): HA 4.178 4.178 4.287 -0.109 RESID 51 (S): CA 60.575 60.575 60.484 0.091 RESID 51 (S): CB 62.881 62.881 63.642 -0.761 RESID 51 (S): H 8.272 8.272 7.624 0.648 RESID 52 (H): N 118.134 118.134 117.774 0.360 RESID 52 (H): HA 4.404 4.404 4.638 -0.234 RESID 52 (H): CA 56.417 56.417 53.533 2.884 RESID 52 (H): CB 28.420 28.420 31.457 -3.037 RESID 52 (H): H 7.217 7.217 7.565 -0.348 RESID 53 (N): N 113.597 113.597 117.864 -4.267 RESID 53 (N): HA 4.510 4.510 4.613 -0.103 RESID 53 (N): CA 54.805 54.805 53.240 1.565 RESID 53 (N): CB 36.763 36.763 37.049 -0.286 RESID 53 (N): H 7.893 7.893 8.797 -0.904 RESID 54 (K): N 113.123 113.123 118.652 -5.529 RESID 54 (K): HA 4.235 4.235 4.431 -0.196 RESID 54 (K): CA 54.263 54.263 55.379 -1.116 RESID 54 (K): CB 33.545 33.545 33.678 -0.133 RESID 54 (K): H 8.082 8.082 7.973 0.109 RESID 55 (L): N 120.215 120.215 119.616 0.599 RESID 55 (L): HA 4.655 4.655 4.774 -0.119 RESID 55 (L): CA 55.267 55.267 54.879 0.388 RESID 55 (L): CB 46.377 46.377 43.275 3.102 RESID 55 (L): H 6.882 6.882 7.237 -0.355 RESID 56 (D): N 120.831 120.831 126.039 -5.208 RESID 56 (D): HA 4.392 4.392 4.642 -0.250 RESID 56 (D): CA 53.666 53.666 54.947 -1.281 RESID 56 (D): CB 42.315 42.315 42.842 -0.527 RESID 56 (D): H 8.078 8.078 8.436 -0.358 RESID 57 (K): N 115.203 115.203 118.284 -3.081 RESID 57 (K): HA 3.365 3.365 4.117 -0.752 RESID 57 (K): CA 58.652 58.652 58.858 -0.206 RESID 57 (K): CB 31.318 31.318 32.349 -1.031 RESID 57 (K): H 7.958 7.958 8.601 -0.643 RESID 58 (D): N 118.074 118.074 114.722 3.352 RESID 58 (D): HA 4.957 4.957 4.405 0.552 RESID 58 (D): CA 54.283 54.283 54.342 -0.059 RESID 58 (D): CB 43.059 43.059 41.263 1.796 RESID 58 (D): H 8.336 8.336 8.168 0.168 RESID 59 (N): N 119.835 119.835 118.160 1.675 RESID 59 (N): HA 4.960 4.960 4.729 0.231 RESID 59 (N): CA 52.729 52.729 53.476 -0.747 RESID 59 (N): CB 38.877 38.877 38.937 -0.060 RESID 59 (N): H 7.850 7.850 8.208 -0.358 RESID 60 (L): N 125.541 125.541 120.502 5.039 RESID 60 (L): HA 4.560 4.560 4.913 -0.353 RESID 60 (L): CA 54.248 54.248 56.734 -2.486 RESID 60 (L): CB 42.190 42.190 42.628 -0.438 RESID 60 (L): H 8.995 8.995 8.439 0.556 RESID 61 (S): N 114.344 114.344 118.526 -4.182 RESID 61 (S): HA 4.159 4.159 4.149 0.010 RESID 61 (S): CA 62.002 62.002 62.277 -0.275 RESID 61 (S): CB 62.987 62.987 62.942 0.045 RESID 61 (S): H 7.880 7.880 8.357 -0.477 RESID 62 (Y): N 125.087 125.087 121.591 3.496 RESID 62 (Y): HA 4.299 4.299 4.274 0.025 RESID 62 (Y): CA 62.205 62.205 60.175 2.030 RESID 62 (Y): CB 38.925 38.925 37.955 0.970 RESID 62 (Y): H 8.765 8.765 8.403 0.362 RESID 63 (I): N 111.338 111.338 116.592 -5.254 RESID 63 (I): HA 3.642 3.642 3.385 0.257 RESID 63 (I): CA 65.118 65.118 64.042 1.076 RESID 63 (I): CB 37.383 37.383 37.931 -0.548 RESID 63 (I): H 7.631 7.631 7.705 -0.074 RESID 64 (E): N 121.049 121.049 121.846 -0.797 RESID 64 (E): HA 3.725 3.725 4.129 -0.404 RESID 64 (E): CA 60.895 60.895 60.099 0.796 RESID 64 (E): CB 30.238 30.238 29.679 0.559 RESID 64 (E): H 7.987 7.987 8.315 -0.328 RESID 65 (H): N 117.657 117.657 119.086 -1.429 RESID 65 (H): HA 4.438 4.438 4.308 0.130 RESID 65 (H): CA 59.022 59.022 59.592 -0.570 RESID 65 (H): CB 28.587 28.587 29.708 -1.121 RESID 65 (H): H 7.513 7.513 8.157 -0.644 RESID 66 (I): N 118.281 118.281 119.030 -0.749 RESID 66 (I): HA 3.427 3.427 3.483 -0.056 RESID 66 (I): CA 61.738 61.738 63.571 -1.833 RESID 66 (I): CB 35.086 35.086 36.102 -1.016 RESID 66 (I): H 7.924 7.924 7.748 0.176 RESID 67 (F): N 121.084 121.084 116.793 4.291 RESID 67 (F): HA 4.466 4.466 4.130 0.336 RESID 67 (F): CA 57.682 57.682 61.152 -3.470 RESID 67 (F): CB 36.678 36.678 37.691 -1.013 RESID 67 (F): H 8.737 8.737 7.897 0.840 RESID 68 (E): N 120.739 120.739 119.699 1.040 RESID 68 (E): HA 4.086 4.086 4.052 0.034 RESID 68 (E): CA 60.100 60.100 59.042 1.058 RESID 68 (E): CB 29.735 29.735 30.125 -0.390 RESID 68 (E): H 8.228 8.228 7.457 0.770 RESID 69 (I): N 117.535 117.535 114.195 3.340 RESID 69 (I): HA 4.040 4.040 3.890 0.150 RESID 69 (I): CA 64.231 64.231 63.293 0.938 RESID 69 (I): CB 37.627 37.627 38.063 -0.436 RESID 69 (I): H 8.393 8.393 7.861 0.532 RESID 70 (S): N 115.058 115.058 116.280 -1.222 RESID 70 (S): HA 4.419 4.419 4.348 0.071 RESID 70 (S): CA 58.502 58.502 57.683 0.819 RESID 70 (S): CB 63.029 63.029 64.135 -1.106 RESID 70 (S): H 7.857 7.857 7.954 -0.097 RESID 71 (R): N 115.621 115.621 126.434 -10.813 RESID 71 (R): HA 3.902 3.902 4.273 -0.371 RESID 71 (R): CA 56.452 56.452 55.981 0.471 RESID 71 (R): CB 26.350 26.350 27.702 -1.352 RESID 71 (R): H 7.753 7.753 8.676 -0.923 RESID 72 (R): N 115.226 115.226 119.725 -4.499 RESID 72 (R): HA 5.074 5.074 4.929 0.145 RESID 72 (R): CA 49.613 49.613 53.923 -4.310 RESID 72 (R): CB 28.562 28.562 31.131 -2.568 RESID 72 (R): H 8.006 8.006 8.555 -0.549 RESID 73 (P): HA 4.337 4.337 4.363 -0.026 RESID 73 (P): CA 64.698 64.698 64.829 -0.131 RESID 73 (P): CB 31.329 31.329 31.814 -0.485 RESID 74 (D): N 118.600 118.600 119.314 -0.714 RESID 74 (D): HA 4.180 4.180 4.389 -0.209 RESID 74 (D): CA 55.990 55.990 57.660 -1.670 RESID 74 (D): CB 38.035 38.035 40.018 -1.983 RESID 74 (D): H 9.152 9.152 8.560 0.592 RESID 75 (L): N 120.762 120.762 119.775 0.987 RESID 75 (L): HA 3.907 3.907 3.928 -0.021 RESID 75 (L): CA 56.362 56.362 56.950 -0.588 RESID 75 (L): CB 38.639 38.639 41.203 -2.564 RESID 75 (L): H 7.044 7.044 7.428 -0.384 RESID 76 (L): N 118.917 118.917 120.378 -1.461 RESID 76 (L): HA 4.118 4.118 4.011 0.107 RESID 76 (L): CA 58.853 58.853 58.719 0.134 RESID 76 (L): CB 42.606 42.606 41.448 1.158 RESID 76 (L): H 7.850 7.850 7.552 0.298 RESID 77 (T): N 114.574 114.574 114.664 -0.090 RESID 77 (T): HA 3.830 3.830 3.896 -0.066 RESID 77 (T): CA 66.882 66.882 66.972 -0.090 RESID 77 (T): CB 68.991 68.991 68.265 0.726 RESID 77 (T): H 8.287 8.287 8.019 0.268 RESID 78 (M): N 118.873 118.873 118.094 0.779 RESID 78 (M): HA 4.155 4.155 4.274 -0.119 RESID 78 (M): CA 59.838 59.838 58.122 1.716 RESID 78 (M): CB 32.697 32.697 31.313 1.384 RESID 78 (M): H 7.032 7.032 7.472 -0.440 RESID 79 (V): N 120.046 120.046 119.745 0.301 RESID 79 (V): HA 3.721 3.721 3.803 -0.082 RESID 79 (V): CA 66.981 66.981 66.758 0.223 RESID 79 (V): CB 32.032 32.032 31.262 0.770 RESID 79 (V): H 7.633 7.633 7.657 -0.024 RESID 80 (V): N 121.510 121.510 120.721 0.789 RESID 80 (V): HA 3.541 3.541 3.678 -0.137 RESID 80 (V): CA 67.105 67.105 67.101 0.004 RESID 80 (V): CB 31.847 31.847 31.122 0.725 RESID 80 (V): H 8.601 8.601 8.600 0.001 RESID 81 (D): N 121.760 121.760 119.797 1.963 RESID 81 (D): HA 4.353 4.353 4.333 0.020 RESID 81 (D): CA 57.676 57.676 57.047 0.629 RESID 81 (D): CB 40.571 40.571 40.779 -0.208 RESID 81 (D): H 8.677 8.677 8.363 0.314 RESID 82 (Y): N 121.025 121.025 121.226 -0.201 RESID 82 (Y): HA 4.187 4.187 4.095 0.092 RESID 82 (Y): CA 61.503 61.503 61.618 -0.115 RESID 82 (Y): CB 38.623 38.623 38.505 0.118 RESID 82 (Y): H 7.608 7.608 8.019 -0.411 RESID 83 (R): N 119.379 119.379 118.499 0.880 RESID 83 (R): HA 3.671 3.671 3.762 -0.091 RESID 83 (R): CA 59.877 59.877 59.236 0.640 RESID 83 (R): CB 30.378 30.378 29.598 0.780 RESID 83 (R): H 8.596 8.596 8.210 0.386 RESID 84 (T): N 113.330 113.330 116.267 -2.937 RESID 84 (T): HA 3.946 3.946 4.000 -0.054 RESID 84 (T): CA 65.316 65.316 66.988 -1.672 RESID 84 (T): CB 69.273 69.273 68.753 0.520 RESID 84 (T): H 8.305 8.305 7.759 0.546 RESID 85 (R): N 121.457 121.457 122.178 -0.721 RESID 85 (R): HA 4.057 4.057 4.038 0.019 RESID 85 (R): CA 58.905 58.905 59.390 -0.485 RESID 85 (R): CB 30.805 30.805 29.522 1.283 RESID 85 (R): H 7.949 7.949 8.543 -0.594 RESID 86 (V): N 117.232 117.232 120.384 -3.152 RESID 86 (V): HA 3.797 3.797 3.681 0.116 RESID 86 (V): CA 64.264 64.264 65.865 -1.601 RESID 86 (V): CB 31.707 31.707 31.413 0.294 RESID 86 (V): H 7.962 7.962 7.855 0.107 RESID 87 (L): N 120.870 120.870 121.663 -0.793 RESID 87 (L): HA 4.158 4.158 3.983 0.175 RESID 87 (L): CA 56.056 56.056 58.108 -2.052 RESID 87 (L): CB 41.733 41.733 41.157 0.576 RESID 87 (L): H 7.463 7.463 7.359 0.104 RESID 88 (K): N 118.925 118.925 117.691 1.234 RESID 88 (K): HA 4.168 4.168 4.141 0.027 RESID 88 (K): CA 56.689 56.689 57.737 -1.048 RESID 88 (K): CB 32.122 32.122 32.806 -0.684 RESID 88 (K): H 7.602 7.602 7.965 -0.363 RESID 89 (I): N 120.845 120.845 119.289 1.556 RESID 89 (I): HA 4.049 4.049 3.889 0.160 RESID 89 (I): CA 61.867 61.867 63.154 -1.287 RESID 89 (I): CB 38.660 38.660 38.556 0.104 RESID 89 (I): H 7.882 7.882 8.044 -0.162 N HA C CA CB H RESID 3 (E): 0.455 0.105 ----- -0.394 0.654 -0.729 RESID 4 (Y): 3.174 0.360 ----- 0.496 0.679 0.091 RESID 5 (G): -0.137 ----- ----- -0.157 ----- 0.041 RESID 6 (T): -0.095 -0.058 ----- 0.951 -0.570 -0.089 RESID 7 (L): 0.231 0.401 ----- 0.141 -1.437 -0.585 RESID 8 (L): -2.433 -0.065 ----- -0.305 0.144 0.309 RESID 9 (Q): 1.959 -0.054 ----- -0.480 0.801 0.250 RESID 10 (D): 2.047 -0.021 ----- 0.048 -0.721 0.440 RESID 11 (L): 2.107 -0.297 ----- 0.400 2.281 1.151 RESID 12 (T): -1.898 -0.166 ----- 0.841 0.251 0.447 RESID 13 (N): 0.687 0.031 ----- -1.027 0.070 -0.102 RESID 14 (N): 2.491 0.142 ----- 0.126 2.030 0.176 RESID 15 (I): -1.054 0.614 ----- -0.012 4.294 -0.012 RESID 16 (T): 1.372 -0.044 ----- 0.829 -0.106 0.988 RESID 17 (L): -3.358 0.067 ----- 0.011 0.070 -0.275 RESID 18 (E): 0.269 -0.190 ----- 0.455 -0.187 -0.147 RESID 19 (D): 0.860 -0.161 ----- -0.902 0.592 -0.528 RESID 20 (L): 0.021 -0.374 ----- -1.113 -0.556 0.123 RESID 21 (E): -1.299 0.071 ----- -0.365 -0.165 -0.279 RESID 22 (Q): -1.795 -0.037 ----- -0.125 -0.455 -0.408 RESID 23 (L): 1.038 -0.105 ----- -0.003 -1.545 0.008 RESID 24 (K): -2.916 -0.054 ----- 2.097 0.294 0.044 RESID 25 (S): 0.467 0.003 ----- -0.152 -0.008 -0.336 RESID 26 (A): -0.593 0.131 ----- -0.693 0.443 -0.182 RESID 27 (C): -3.387 0.173 ----- -1.229 1.789 -0.810 RESID 28 (K): -2.525 -0.055 ----- -0.970 0.110 -0.104 RESID 29 (E): 0.800 -0.066 ----- -0.107 -0.917 0.062 RESID 30 (D): -0.309 -0.049 ----- 0.162 -0.179 -0.201 RESID 31 (I): -5.022 -0.215 ----- 0.430 -0.985 -0.939 RESID 32 (P): ----- -0.100 ----- -0.055 0.033 ----- RESID 33 (S): 0.119 0.226 ----- -1.079 -0.056 -0.044 RESID 34 (E): 1.611 -0.013 ----- -0.828 -0.522 0.674 RESID 35 (K): -0.284 0.386 ----- -2.339 0.743 -0.164 RESID 36 (S): -1.039 -0.485 ----- 0.129 0.043 -0.677 RESID 37 (E): -3.325 -0.067 ----- -0.759 0.046 0.340 RESID 38 (E): -1.001 -0.069 ----- 0.109 0.541 -0.424 RESID 39 (I): -2.096 -0.127 ----- -0.166 1.394 0.325 RESID 40 (T): -1.669 0.122 ----- -1.425 0.945 0.257 RESID 41 (T): -3.758 0.065 ----- -1.628 2.861 -0.219 RESID 42 (G): -2.929 ----- ----- 0.328 ----- 0.155 RESID 43 (S): -2.874 -0.026 ----- -0.502 -0.668 -0.128 RESID 44 (A): -0.656 0.070 ----- -0.389 1.062 -0.095 RESID 45 (W): 2.470 -0.164 ----- 0.985 -1.686 0.181 RESID 46 (F): -2.229 0.226 ----- -0.206 -0.299 0.416 RESID 47 (S): -1.623 0.082 ----- 0.155 0.288 -0.494 RESID 48 (F): 0.191 0.059 ----- 0.827 0.150 0.077 RESID 49 (L): 0.200 0.108 ----- 0.161 -0.005 -0.183 RESID 50 (E): 3.071 0.361 ----- 0.310 1.146 0.057 RESID 51 (S): 2.935 -0.109 ----- 0.091 -0.761 0.648 RESID 52 (H): 0.360 -0.234 ----- 2.884 -3.037 -0.348 RESID 53 (N): -4.267 -0.103 ----- 1.565 -0.286 -0.904 RESID 54 (K): -5.529 -0.196 ----- -1.116 -0.133 0.109 RESID 55 (L): 0.599 -0.119 ----- 0.388 3.102 -0.355 RESID 56 (D): -5.208 -0.250 ----- -1.281 -0.527 -0.358 RESID 57 (K): -3.081 -0.752 ----- -0.206 -1.031 -0.643 RESID 58 (D): 3.352 0.552 ----- -0.059 1.796 0.168 RESID 59 (N): 1.675 0.231 ----- -0.747 -0.060 -0.358 RESID 60 (L): 5.039 -0.353 ----- -2.486 -0.438 0.556 RESID 61 (S): -4.182 0.010 ----- -0.275 0.045 -0.477 RESID 62 (Y): 3.496 0.025 ----- 2.030 0.970 0.362 RESID 63 (I): -5.254 0.257 ----- 1.076 -0.548 -0.074 RESID 64 (E): -0.797 -0.404 ----- 0.796 0.559 -0.328 RESID 65 (H): -1.429 0.130 ----- -0.570 -1.121 -0.644 RESID 66 (I): -0.749 -0.056 ----- -1.833 -1.016 0.176 RESID 67 (F): 4.291 0.336 ----- -3.470 -1.013 0.840 RESID 68 (E): 1.040 0.034 ----- 1.058 -0.390 0.770 RESID 69 (I): 3.340 0.150 ----- 0.938 -0.436 0.532 RESID 70 (S): -1.222 0.071 ----- 0.819 -1.106 -0.097 RESID 71 (R): -10.813 -0.371 ----- 0.471 -1.352 -0.923 RESID 72 (R): -4.499 0.145 ----- -4.310 -2.568 -0.549 RESID 73 (P): ----- -0.026 ----- -0.131 -0.485 ----- RESID 74 (D): -0.714 -0.209 ----- -1.670 -1.983 0.592 RESID 75 (L): 0.987 -0.021 ----- -0.588 -2.564 -0.384 RESID 76 (L): -1.461 0.107 ----- 0.134 1.158 0.298 RESID 77 (T): -0.090 -0.066 ----- -0.090 0.726 0.268 RESID 78 (M): 0.779 -0.119 ----- 1.716 1.384 -0.440 RESID 79 (V): 0.301 -0.082 ----- 0.223 0.770 -0.024 RESID 80 (V): 0.789 -0.137 ----- 0.004 0.725 0.001 RESID 81 (D): 1.963 0.020 ----- 0.629 -0.208 0.314 RESID 82 (Y): -0.201 0.092 ----- -0.115 0.118 -0.411 RESID 83 (R): 0.880 -0.091 ----- 0.640 0.780 0.386 RESID 84 (T): -2.937 -0.054 ----- -1.672 0.520 0.546 RESID 85 (R): -0.721 0.019 ----- -0.485 1.283 -0.594 RESID 86 (V): -3.152 0.116 ----- -1.601 0.294 0.107 RESID 87 (L): -0.793 0.175 ----- -2.052 0.576 0.104 RESID 88 (K): 1.234 0.027 ----- -1.048 -0.684 -0.363 RESID 89 (I): 1.556 0.160 ----- -1.287 0.104 -0.162 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 86 Average Difference: 0.540 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 86 Average Difference: 0.004 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 88 Average Difference: 0.223 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 86 Average Difference: -0.074 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 86 Average Difference: 0.038 +/- 0.438 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 123.419 0.965 RESID 2 (A): HA 4.199 4.199 4.136 0.063 RESID 2 (A): CA 54.652 54.652 55.352 -0.700 RESID 2 (A): CB 18.385 18.385 17.721 0.664 RESID 2 (A): H 8.326 8.326 8.534 -0.208 RESID 3 (E): N 118.800 118.800 118.547 0.253 RESID 3 (E): HA 4.198 4.198 4.074 0.124 RESID 3 (E): CA 59.404 59.404 59.799 -0.395 RESID 3 (E): CB 29.556 29.556 28.885 0.671 RESID 3 (E): H 8.411 8.411 9.134 -0.723 RESID 4 (Y): N 123.838 123.838 120.553 3.285 RESID 4 (Y): HA 4.004 4.004 3.630 0.374 RESID 4 (Y): CA 60.632 60.632 60.354 0.278 RESID 4 (Y): CB 38.402 38.402 37.763 0.639 RESID 4 (Y): H 8.448 8.448 8.307 0.141 RESID 5 (G): N 105.816 105.816 106.227 -0.411 RESID 5 (G): CA 47.142 47.142 47.517 -0.375 RESID 5 (G): H 8.250 8.250 8.377 -0.127 RESID 6 (T): N 119.523 119.523 119.339 0.184 RESID 6 (T): HA 3.802 3.802 4.093 -0.291 RESID 6 (T): CA 66.449 66.449 65.833 0.616 RESID 6 (T): CB 68.391 68.391 68.713 -0.322 RESID 6 (T): H 7.868 7.868 8.053 -0.185 RESID 7 (L): N 123.502 123.502 123.353 0.149 RESID 7 (L): HA 4.239 4.239 3.795 0.444 RESID 7 (L): CA 58.225 58.225 57.943 0.282 RESID 7 (L): CB 39.753 39.753 40.567 -0.814 RESID 7 (L): H 7.594 7.594 8.339 -0.745 RESID 8 (L): N 115.222 115.222 118.045 -2.823 RESID 8 (L): HA 3.273 3.273 3.329 -0.056 RESID 8 (L): CA 58.134 58.134 58.159 -0.025 RESID 8 (L): CB 40.136 40.136 39.885 0.251 RESID 8 (L): H 7.654 7.654 7.920 -0.266 RESID 9 (Q): N 120.743 120.743 118.783 1.960 RESID 9 (Q): HA 3.879 3.879 3.962 -0.083 RESID 9 (Q): CA 58.776 58.776 59.118 -0.342 RESID 9 (Q): CB 28.928 28.928 28.136 0.792 RESID 9 (Q): H 7.688 7.688 7.451 0.237 RESID 10 (D): N 122.554 122.554 120.549 2.005 RESID 10 (D): HA 4.333 4.333 4.351 -0.018 RESID 10 (D): CA 57.677 57.677 57.590 0.087 RESID 10 (D): CB 39.937 39.937 40.604 -0.667 RESID 10 (D): H 8.656 8.656 8.181 0.474 RESID 11 (L): N 119.408 119.408 116.998 2.410 RESID 11 (L): HA 3.886 3.886 4.286 -0.400 RESID 11 (L): CA 58.485 58.485 57.644 0.841 RESID 11 (L): CB 43.253 43.253 40.895 2.358 RESID 11 (L): H 8.805 8.805 7.688 1.117 RESID 12 (T): N 113.945 113.945 115.515 -1.570 RESID 12 (T): HA 3.875 3.875 4.015 -0.140 RESID 12 (T): CA 67.829 67.829 67.132 0.697 RESID 12 (T): CB 68.521 68.521 68.538 -0.017 RESID 12 (T): H 8.305 8.305 8.024 0.281 RESID 13 (N): N 119.138 119.138 116.103 3.035 RESID 13 (N): HA 4.590 4.590 4.592 -0.002 RESID 13 (N): CA 54.650 54.650 55.283 -0.633 RESID 13 (N): CB 38.263 38.263 38.449 -0.186 RESID 13 (N): H 8.180 8.180 8.206 -0.026 RESID 14 (N): N 117.905 117.905 115.858 2.047 RESID 14 (N): HA 4.826 4.826 4.698 0.128 RESID 14 (N): CA 53.358 53.358 53.220 0.138 RESID 14 (N): CB 41.458 41.458 39.595 1.863 RESID 14 (N): H 7.778 7.778 7.777 0.001 RESID 15 (I): N 120.690 120.690 121.815 -1.125 RESID 15 (I): HA 4.711 4.711 4.108 0.603 RESID 15 (I): CA 60.877 60.877 60.641 0.236 RESID 15 (I): CB 41.344 41.344 36.480 4.864 RESID 15 (I): H 7.234 7.234 7.521 -0.287 RESID 16 (T): N 120.066 120.066 117.992 2.074 RESID 16 (T): HA 4.536 4.536 4.545 -0.009 RESID 16 (T): CA 60.804 60.804 59.929 0.875 RESID 16 (T): CB 71.263 71.263 71.554 -0.291 RESID 16 (T): H 9.188 9.188 8.027 1.161 RESID 17 (L): N 121.043 121.043 122.847 -1.804 RESID 17 (L): HA 3.996 3.996 3.914 0.082 RESID 17 (L): CA 58.693 58.693 59.005 -0.312 RESID 17 (L): CB 41.327 41.327 40.836 0.491 RESID 17 (L): H 8.662 8.662 8.906 -0.244 RESID 18 (E): N 118.968 118.968 118.799 0.169 RESID 18 (E): HA 3.947 3.947 3.855 0.092 RESID 18 (E): CA 59.986 59.986 59.666 0.320 RESID 18 (E): CB 29.148 29.148 29.329 -0.181 RESID 18 (E): H 8.374 8.374 8.630 -0.256 RESID 19 (D): N 121.542 121.542 121.067 0.475 RESID 19 (D): HA 4.143 4.143 4.336 -0.193 RESID 19 (D): CA 56.591 56.591 57.288 -0.697 RESID 19 (D): CB 41.312 41.312 40.342 0.970 RESID 19 (D): H 7.857 7.857 8.678 -0.821 RESID 20 (L): N 120.904 120.904 121.154 -0.250 RESID 20 (L): HA 3.417 3.417 3.797 -0.380 RESID 20 (L): CA 56.914 56.914 58.239 -1.325 RESID 20 (L): CB 41.102 41.102 41.700 -0.598 RESID 20 (L): H 8.412 8.412 8.463 -0.051 RESID 21 (E): N 117.187 117.187 118.685 -1.498 RESID 21 (E): HA 3.798 3.798 3.767 0.031 RESID 21 (E): CA 59.271 59.271 59.477 -0.206 RESID 21 (E): CB 28.917 28.917 29.168 -0.251 RESID 21 (E): H 7.462 7.462 8.251 -0.789 RESID 22 (Q): N 118.617 118.617 120.231 -1.614 RESID 22 (Q): HA 4.019 4.019 4.088 -0.069 RESID 22 (Q): CA 58.587 58.587 58.191 0.396 RESID 22 (Q): CB 28.235 28.235 28.280 -0.045 RESID 22 (Q): H 7.135 7.135 8.026 -0.891 RESID 23 (L): N 121.325 121.325 120.303 1.022 RESID 23 (L): HA 3.705 3.705 3.784 -0.079 RESID 23 (L): CA 57.785 57.785 57.698 0.087 RESID 23 (L): CB 39.620 39.620 41.149 -1.529 RESID 23 (L): H 7.833 7.833 8.151 -0.318 RESID 24 (K): N 116.045 116.045 118.776 -2.731 RESID 24 (K): HA 3.650 3.650 3.528 0.122 RESID 24 (K): CA 60.545 60.545 59.600 0.945 RESID 24 (K): CB 31.812 31.812 31.936 -0.124 RESID 24 (K): H 8.307 8.307 8.395 -0.088 RESID 25 (S): N 116.071 116.071 115.327 0.744 RESID 25 (S): HA 4.111 4.111 4.127 -0.016 RESID 25 (S): CA 61.557 61.557 61.474 0.083 RESID 25 (S): CB 62.565 62.565 62.561 0.004 RESID 25 (S): H 7.781 7.781 7.966 -0.185 RESID 26 (A): N 123.448 123.448 124.543 -1.095 RESID 26 (A): HA 4.175 4.175 4.008 0.167 RESID 26 (A): CA 54.249 54.249 54.828 -0.579 RESID 26 (A): CB 18.713 18.713 18.306 0.407 RESID 26 (A): H 7.735 7.735 7.866 -0.131 RESID 27 (C): N 113.480 113.480 115.227 -1.747 RESID 27 (C): HA 4.631 4.631 4.284 0.347 RESID 27 (C): CA 59.381 59.381 60.705 -1.324 RESID 27 (C): CB 28.634 28.634 26.642 1.992 RESID 27 (C): H 7.390 7.390 8.249 -0.859 RESID 28 (K): N 118.354 118.354 120.403 -2.049 RESID 28 (K): HA 3.945 3.945 3.979 -0.034 RESID 28 (K): CA 58.420 58.420 59.426 -1.006 RESID 28 (K): CB 31.547 31.547 32.109 -0.562 RESID 28 (K): H 7.634 7.634 7.292 0.342 RESID 29 (E): N 118.875 118.875 116.799 2.076 RESID 29 (E): HA 4.157 4.157 4.179 -0.022 RESID 29 (E): CA 58.240 58.240 58.314 -0.074 RESID 29 (E): CB 28.864 28.864 29.788 -0.924 RESID 29 (E): H 8.552 8.552 8.302 0.250 RESID 30 (D): N 117.610 117.610 117.913 -0.303 RESID 30 (D): HA 4.588 4.588 4.738 -0.150 RESID 30 (D): CA 55.883 55.883 55.352 0.531 RESID 30 (D): CB 41.527 41.527 41.784 -0.257 RESID 30 (D): H 7.962 7.962 7.527 0.435 RESID 31 (I): N 116.930 116.930 122.192 -5.262 RESID 31 (I): HA 4.367 4.367 4.703 -0.336 RESID 31 (I): CA 58.033 58.033 57.419 0.615 RESID 31 (I): CB 38.769 38.769 40.069 -1.300 RESID 31 (I): H 7.317 7.317 8.306 -0.989 RESID 32 (P): HA 4.461 4.461 4.584 -0.123 RESID 32 (P): CA 62.845 62.845 62.988 -0.143 RESID 32 (P): CB 32.514 32.514 32.396 0.118 RESID 33 (S): N 119.808 119.808 120.186 -0.378 RESID 33 (S): HA 4.141 4.141 3.906 0.235 RESID 33 (S): CA 61.125 61.125 62.670 -1.545 RESID 33 (S): CB 63.000 63.000 63.345 -0.345 RESID 33 (S): H 8.778 8.778 8.916 -0.138 RESID 34 (E): N 120.906 120.906 119.657 1.249 RESID 34 (E): HA 4.205 4.205 4.095 0.110 RESID 34 (E): CA 58.700 58.700 59.454 -0.754 RESID 34 (E): CB 28.712 28.712 29.418 -0.706 RESID 34 (E): H 9.336 9.336 8.735 0.601 RESID 35 (K): N 117.698 117.698 118.055 -0.357 RESID 35 (K): HA 4.347 4.347 3.981 0.366 RESID 35 (K): CA 55.460 55.460 57.846 -2.385 RESID 35 (K): CB 32.257 32.257 31.389 0.868 RESID 35 (K): H 7.659 7.659 7.850 -0.191 RESID 36 (S): N 114.472 114.472 115.347 -0.875 RESID 36 (S): HA 3.652 3.652 3.963 -0.311 RESID 36 (S): CA 61.450 61.450 61.531 -0.081 RESID 36 (S): CB 62.820 62.820 62.799 0.021 RESID 36 (S): H 7.732 7.732 8.367 -0.635 RESID 37 (E): N 118.258 118.258 119.459 -1.201 RESID 37 (E): HA 3.970 3.970 4.060 -0.090 RESID 37 (E): CA 58.113 58.113 58.595 -0.482 RESID 37 (E): CB 29.544 29.544 29.291 0.253 RESID 37 (E): H 8.187 8.187 7.676 0.511 RESID 38 (E): N 115.652 115.652 116.303 -0.651 RESID 38 (E): HA 4.196 4.196 4.213 -0.017 RESID 38 (E): CA 56.494 56.494 57.145 -0.651 RESID 38 (E): CB 30.102 30.102 29.789 0.313 RESID 38 (E): H 7.472 7.472 7.671 -0.199 RESID 39 (I): N 121.367 121.367 123.334 -1.967 RESID 39 (I): HA 3.985 3.985 4.147 -0.162 RESID 39 (I): CA 60.919 60.919 61.039 -0.120 RESID 39 (I): CB 37.404 37.404 35.669 1.735 RESID 39 (I): H 7.504 7.504 7.466 0.038 RESID 40 (T): N 115.102 115.102 118.188 -3.086 RESID 40 (T): HA 4.459 4.459 4.405 0.054 RESID 40 (T): CA 61.169 61.169 62.481 -1.312 RESID 40 (T): CB 69.913 69.913 68.537 1.377 RESID 40 (T): H 8.173 8.173 8.273 -0.100 RESID 41 (T): N 108.664 108.664 112.743 -4.079 RESID 41 (T): HA 4.602 4.602 4.527 0.075 RESID 41 (T): CA 59.116 59.116 60.320 -1.204 RESID 41 (T): CB 73.442 73.442 70.510 2.932 RESID 41 (T): H 7.104 7.104 7.391 -0.287 RESID 42 (G): N 109.200 109.200 111.418 -2.218 RESID 42 (G): CA 47.511 47.511 47.175 0.336 RESID 42 (G): H 9.196 9.196 9.098 0.098 RESID 43 (S): N 114.564 114.564 117.228 -2.664 RESID 43 (S): HA 4.360 4.360 4.443 -0.083 RESID 43 (S): CA 61.523 61.523 61.938 -0.415 RESID 43 (S): CB 62.448 62.448 63.212 -0.764 RESID 43 (S): H 8.208 8.208 8.222 -0.014 RESID 44 (A): N 123.757 123.757 124.624 -0.867 RESID 44 (A): HA 4.281 4.281 4.155 0.126 RESID 44 (A): CA 54.526 54.526 55.125 -0.599 RESID 44 (A): CB 19.333 19.333 18.396 0.937 RESID 44 (A): H 7.964 7.964 8.150 -0.186 RESID 45 (W): N 122.904 122.904 120.578 2.326 RESID 45 (W): HA 4.228 4.228 4.367 -0.139 RESID 45 (W): CA 61.630 61.630 60.346 1.284 RESID 45 (W): CB 27.524 27.524 29.154 -1.630 RESID 45 (W): H 8.001 8.001 7.768 0.233 RESID 46 (F): N 116.699 116.699 118.716 -2.017 RESID 46 (F): HA 3.886 3.886 3.631 0.255 RESID 46 (F): CA 61.692 61.692 61.958 -0.266 RESID 46 (F): CB 37.845 37.845 38.112 -0.267 RESID 46 (F): H 8.250 8.250 7.959 0.291 RESID 47 (S): N 113.740 113.740 115.951 -2.211 RESID 47 (S): HA 4.419 4.419 4.498 -0.079 RESID 47 (S): CA 61.723 61.723 61.525 0.198 RESID 47 (S): CB 62.769 62.769 62.628 0.141 RESID 47 (S): H 8.331 8.331 8.929 -0.598 RESID 48 (F): N 124.310 124.310 124.056 0.254 RESID 48 (F): HA 4.252 4.252 4.189 0.063 RESID 48 (F): CA 61.787 61.787 61.093 0.694 RESID 48 (F): CB 38.931 38.931 38.845 0.086 RESID 48 (F): H 8.175 8.175 8.105 0.070 RESID 49 (L): N 120.565 120.565 120.514 0.051 RESID 49 (L): HA 3.522 3.522 3.398 0.123 RESID 49 (L): CA 58.233 58.233 58.095 0.138 RESID 49 (L): CB 41.525 41.525 41.317 0.208 RESID 49 (L): H 8.212 8.212 8.510 -0.298 RESID 50 (E): N 120.639 120.639 117.601 3.038 RESID 50 (E): HA 4.576 4.576 4.215 0.361 RESID 50 (E): CA 59.176 59.176 58.859 0.317 RESID 50 (E): CB 30.624 30.624 29.475 1.149 RESID 50 (E): H 8.702 8.702 8.608 0.094 RESID 51 (S): N 116.044 116.044 113.030 3.014 RESID 51 (S): HA 4.178 4.178 4.279 -0.101 RESID 51 (S): CA 60.575 60.575 60.411 0.164 RESID 51 (S): CB 62.881 62.881 63.590 -0.709 RESID 51 (S): H 8.272 8.272 7.688 0.584 RESID 52 (H): N 118.134 118.134 117.778 0.356 RESID 52 (H): HA 4.404 4.404 4.594 -0.190 RESID 52 (H): CA 56.417 56.417 53.596 2.821 RESID 52 (H): CB 28.420 28.420 31.260 -2.840 RESID 52 (H): H 7.217 7.217 7.397 -0.180 RESID 53 (N): N 113.597 113.597 117.501 -3.904 RESID 53 (N): HA 4.510 4.510 4.568 -0.058 RESID 53 (N): CA 54.805 54.805 53.239 1.566 RESID 53 (N): CB 36.763 36.763 37.184 -0.421 RESID 53 (N): H 7.893 7.893 8.759 -0.866 RESID 54 (K): N 113.123 113.123 118.506 -5.383 RESID 54 (K): HA 4.235 4.235 4.262 -0.027 RESID 54 (K): CA 54.263 54.263 55.103 -0.840 RESID 54 (K): CB 33.545 33.545 33.224 0.320 RESID 54 (K): H 8.082 8.082 7.587 0.495 RESID 55 (L): N 120.215 120.215 119.732 0.483 RESID 55 (L): HA 4.655 4.655 4.569 0.086 RESID 55 (L): CA 55.267 55.267 54.624 0.643 RESID 55 (L): CB 46.377 46.377 43.572 2.805 RESID 55 (L): H 6.882 6.882 7.196 -0.314 RESID 56 (D): N 120.831 120.831 126.871 -6.040 RESID 56 (D): HA 4.392 4.392 4.640 -0.248 RESID 56 (D): CA 53.666 53.666 54.662 -0.996 RESID 56 (D): CB 42.315 42.315 42.795 -0.480 RESID 56 (D): H 8.078 8.078 8.426 -0.348 RESID 57 (K): N 115.203 115.203 119.875 -4.672 RESID 57 (K): HA 3.365 3.365 4.044 -0.679 RESID 57 (K): CA 58.652 58.652 58.543 0.109 RESID 57 (K): CB 31.318 31.318 31.971 -0.653 RESID 57 (K): H 7.958 7.958 8.680 -0.722 RESID 58 (D): N 118.074 118.074 114.848 3.226 RESID 58 (D): HA 4.957 4.957 4.406 0.551 RESID 58 (D): CA 54.283 54.283 55.043 -0.760 RESID 58 (D): CB 43.059 43.059 41.135 1.924 RESID 58 (D): H 8.336 8.336 8.173 0.163 RESID 59 (N): N 119.835 119.835 118.101 1.734 RESID 59 (N): HA 4.960 4.960 4.790 0.170 RESID 59 (N): CA 52.729 52.729 53.059 -0.330 RESID 59 (N): CB 38.877 38.877 39.458 -0.581 RESID 59 (N): H 7.850 7.850 7.556 0.294 RESID 60 (L): N 125.541 125.541 119.728 5.813 RESID 60 (L): HA 4.560 4.560 5.196 -0.636 RESID 60 (L): CA 54.248 54.248 55.663 -1.415 RESID 60 (L): CB 42.190 42.190 42.889 -0.699 RESID 60 (L): H 8.995 8.995 8.475 0.520 RESID 61 (S): N 114.344 114.344 117.745 -3.401 RESID 61 (S): HA 4.159 4.159 4.145 0.014 RESID 61 (S): CA 62.002 62.002 61.464 0.538 RESID 61 (S): CB 62.987 62.987 62.728 0.259 RESID 61 (S): H 7.880 7.880 7.975 -0.095 RESID 62 (Y): N 125.087 125.087 122.831 2.256 RESID 62 (Y): HA 4.299 4.299 4.209 0.090 RESID 62 (Y): CA 62.205 62.205 61.967 0.238 RESID 62 (Y): CB 38.925 38.925 38.830 0.095 RESID 62 (Y): H 8.765 8.765 7.507 1.258 RESID 63 (I): N 111.338 111.338 116.092 -4.754 RESID 63 (I): HA 3.642 3.642 3.835 -0.193 RESID 63 (I): CA 65.118 65.118 64.138 0.980 RESID 63 (I): CB 37.383 37.383 38.171 -0.788 RESID 63 (I): H 7.631 7.631 7.795 -0.164 RESID 64 (E): N 121.049 121.049 122.076 -1.027 RESID 64 (E): HA 3.725 3.725 4.114 -0.389 RESID 64 (E): CA 60.895 60.895 60.211 0.684 RESID 64 (E): CB 30.238 30.238 29.642 0.596 RESID 64 (E): H 7.987 7.987 8.587 -0.600 RESID 65 (H): N 117.657 117.657 119.070 -1.413 RESID 65 (H): HA 4.438 4.438 4.292 0.146 RESID 65 (H): CA 59.022 59.022 59.532 -0.510 RESID 65 (H): CB 28.587 28.587 29.599 -1.012 RESID 65 (H): H 7.513 7.513 7.805 -0.292 RESID 66 (I): N 118.281 118.281 118.946 -0.665 RESID 66 (I): HA 3.427 3.427 3.439 -0.012 RESID 66 (I): CA 61.738 61.738 63.601 -1.863 RESID 66 (I): CB 35.086 35.086 36.276 -1.190 RESID 66 (I): H 7.924 7.924 7.417 0.507 RESID 67 (F): N 121.084 121.084 116.686 4.398 RESID 67 (F): HA 4.466 4.466 4.170 0.296 RESID 67 (F): CA 57.682 57.682 61.054 -3.372 RESID 67 (F): CB 36.678 36.678 37.729 -1.051 RESID 67 (F): H 8.737 8.737 8.083 0.654 RESID 68 (E): N 120.739 120.739 120.026 0.713 RESID 68 (E): HA 4.086 4.086 4.117 -0.031 RESID 68 (E): CA 60.100 60.100 58.725 1.375 RESID 68 (E): CB 29.735 29.735 29.544 0.191 RESID 68 (E): H 8.228 8.228 7.649 0.579 RESID 69 (I): N 117.535 117.535 113.852 3.683 RESID 69 (I): HA 4.040 4.040 3.916 0.124 RESID 69 (I): CA 64.231 64.231 63.376 0.855 RESID 69 (I): CB 37.627 37.627 37.792 -0.165 RESID 69 (I): H 8.393 8.393 7.749 0.644 RESID 70 (S): N 115.058 115.058 116.086 -1.028 RESID 70 (S): HA 4.419 4.419 4.361 0.058 RESID 70 (S): CA 58.502 58.502 57.182 1.320 RESID 70 (S): CB 63.029 63.029 64.361 -1.332 RESID 70 (S): H 7.857 7.857 7.830 0.027 RESID 71 (R): N 115.621 115.621 125.393 -9.772 RESID 71 (R): HA 3.902 3.902 4.284 -0.382 RESID 71 (R): CA 56.452 56.452 56.403 0.049 RESID 71 (R): CB 26.350 26.350 27.755 -1.405 RESID 71 (R): H 7.753 7.753 8.681 -0.928 RESID 72 (R): N 115.226 115.226 119.241 -4.015 RESID 72 (R): HA 5.074 5.074 4.762 0.312 RESID 72 (R): CA 49.613 49.613 53.944 -4.331 RESID 72 (R): CB 28.562 28.562 30.000 -1.438 RESID 72 (R): H 8.006 8.006 8.363 -0.357 RESID 73 (P): HA 4.337 4.337 4.593 -0.256 RESID 73 (P): CA 64.698 64.698 64.700 -0.002 RESID 73 (P): CB 31.329 31.329 31.844 -0.515 RESID 74 (D): N 118.600 118.600 118.738 -0.138 RESID 74 (D): HA 4.180 4.180 4.387 -0.207 RESID 74 (D): CA 55.990 55.990 57.442 -1.452 RESID 74 (D): CB 38.035 38.035 39.805 -1.770 RESID 74 (D): H 9.152 9.152 8.623 0.529 RESID 75 (L): N 120.762 120.762 119.966 0.796 RESID 75 (L): HA 3.907 3.907 4.010 -0.103 RESID 75 (L): CA 56.362 56.362 57.106 -0.744 RESID 75 (L): CB 38.639 38.639 41.287 -2.648 RESID 75 (L): H 7.044 7.044 7.355 -0.311 RESID 76 (L): N 118.917 118.917 120.820 -1.903 RESID 76 (L): HA 4.118 4.118 4.000 0.118 RESID 76 (L): CA 58.853 58.853 58.906 -0.052 RESID 76 (L): CB 42.606 42.606 41.402 1.204 RESID 76 (L): H 7.850 7.850 7.755 0.095 RESID 77 (T): N 114.574 114.574 115.620 -1.046 RESID 77 (T): HA 3.830 3.830 3.900 -0.070 RESID 77 (T): CA 66.882 66.882 67.005 -0.123 RESID 77 (T): CB 68.991 68.991 68.295 0.696 RESID 77 (T): H 8.287 8.287 8.157 0.130 RESID 78 (M): N 118.873 118.873 120.168 -1.295 RESID 78 (M): HA 4.155 4.155 4.023 0.132 RESID 78 (M): CA 59.838 59.838 59.725 0.113 RESID 78 (M): CB 32.697 32.697 32.108 0.589 RESID 78 (M): H 7.032 7.032 7.573 -0.541 RESID 79 (V): N 120.046 120.046 119.780 0.266 RESID 79 (V): HA 3.721 3.721 3.858 -0.137 RESID 79 (V): CA 66.981 66.981 65.779 1.202 RESID 79 (V): CB 32.032 32.032 30.571 1.461 RESID 79 (V): H 7.633 7.633 7.768 -0.135 RESID 80 (V): N 121.510 121.510 121.826 -0.316 RESID 80 (V): HA 3.541 3.541 3.683 -0.142 RESID 80 (V): CA 67.105 67.105 67.273 -0.168 RESID 80 (V): CB 31.847 31.847 31.448 0.399 RESID 80 (V): H 8.601 8.601 8.699 -0.098 RESID 81 (D): N 121.760 121.760 119.797 1.963 RESID 81 (D): HA 4.353 4.353 4.363 -0.010 RESID 81 (D): CA 57.676 57.676 57.293 0.383 RESID 81 (D): CB 40.571 40.571 40.760 -0.189 RESID 81 (D): H 8.677 8.677 8.589 0.088 RESID 82 (Y): N 121.025 121.025 121.139 -0.114 RESID 82 (Y): HA 4.187 4.187 4.118 0.069 RESID 82 (Y): CA 61.503 61.503 61.414 0.089 RESID 82 (Y): CB 38.623 38.623 38.470 0.153 RESID 82 (Y): H 7.608 7.608 8.090 -0.482 RESID 83 (R): N 119.379 119.379 118.395 0.984 RESID 83 (R): HA 3.671 3.671 3.684 -0.013 RESID 83 (R): CA 59.877 59.877 59.226 0.651 RESID 83 (R): CB 30.378 30.378 29.544 0.834 RESID 83 (R): H 8.596 8.596 8.235 0.361 RESID 84 (T): N 113.330 113.330 116.271 -2.941 RESID 84 (T): HA 3.946 3.946 4.034 -0.088 RESID 84 (T): CA 65.316 65.316 66.884 -1.568 RESID 84 (T): CB 69.273 69.273 68.435 0.838 RESID 84 (T): H 8.305 8.305 7.958 0.347 RESID 85 (R): N 121.457 121.457 121.718 -0.261 RESID 85 (R): HA 4.057 4.057 3.978 0.079 RESID 85 (R): CA 58.905 58.905 59.387 -0.482 RESID 85 (R): CB 30.805 30.805 29.167 1.638 RESID 85 (R): H 7.949 7.949 8.279 -0.330 RESID 86 (V): N 117.232 117.232 120.084 -2.852 RESID 86 (V): HA 3.797 3.797 3.721 0.076 RESID 86 (V): CA 64.264 64.264 66.305 -2.041 RESID 86 (V): CB 31.707 31.707 31.244 0.463 RESID 86 (V): H 7.962 7.962 8.146 -0.184 RESID 87 (L): N 120.870 120.870 122.038 -1.168 RESID 87 (L): HA 4.158 4.158 4.009 0.149 RESID 87 (L): CA 56.056 56.056 58.219 -2.163 RESID 87 (L): CB 41.733 41.733 41.208 0.525 RESID 87 (L): H 7.463 7.463 7.463 -0.000 RESID 88 (K): N 118.925 118.925 119.100 -0.175 RESID 88 (K): HA 4.168 4.168 4.123 0.045 RESID 88 (K): CA 56.689 56.689 58.113 -1.424 RESID 88 (K): CB 32.122 32.122 32.953 -0.831 RESID 88 (K): H 7.602 7.602 7.966 -0.364 RESID 89 (I): N 120.845 120.845 119.063 1.782 RESID 89 (I): HA 4.049 4.049 3.875 0.174 RESID 89 (I): CA 61.867 61.867 62.788 -0.921 RESID 89 (I): CB 38.660 38.660 38.675 -0.015 RESID 89 (I): H 7.882 7.882 7.891 -0.009 N HA C CA CB H RESID 3 (E): 0.253 0.124 ----- -0.395 0.671 -0.723 RESID 4 (Y): 3.285 0.374 ----- 0.278 0.639 0.141 RESID 5 (G): -0.411 ----- ----- -0.375 ----- -0.127 RESID 6 (T): 0.184 -0.291 ----- 0.616 -0.322 -0.185 RESID 7 (L): 0.149 0.444 ----- 0.282 -0.814 -0.745 RESID 8 (L): -2.823 -0.056 ----- -0.025 0.251 -0.266 RESID 9 (Q): 1.960 -0.083 ----- -0.342 0.792 0.237 RESID 10 (D): 2.005 -0.018 ----- 0.087 -0.667 0.474 RESID 11 (L): 2.410 -0.400 ----- 0.841 2.358 1.117 RESID 12 (T): -1.570 -0.140 ----- 0.697 -0.017 0.281 RESID 13 (N): 3.035 -0.002 ----- -0.633 -0.186 -0.026 RESID 14 (N): 2.047 0.128 ----- 0.138 1.863 0.001 RESID 15 (I): -1.125 0.603 ----- 0.236 4.864 -0.287 RESID 16 (T): 2.074 -0.009 ----- 0.875 -0.291 1.161 RESID 17 (L): -1.804 0.082 ----- -0.312 0.491 -0.244 RESID 18 (E): 0.169 0.092 ----- 0.320 -0.181 -0.256 RESID 19 (D): 0.475 -0.193 ----- -0.697 0.970 -0.821 RESID 20 (L): -0.250 -0.380 ----- -1.325 -0.598 -0.051 RESID 21 (E): -1.498 0.031 ----- -0.206 -0.251 -0.789 RESID 22 (Q): -1.614 -0.069 ----- 0.396 -0.045 -0.891 RESID 23 (L): 1.022 -0.079 ----- 0.087 -1.529 -0.318 RESID 24 (K): -2.731 0.122 ----- 0.945 -0.124 -0.088 RESID 25 (S): 0.744 -0.016 ----- 0.083 0.004 -0.185 RESID 26 (A): -1.095 0.167 ----- -0.579 0.407 -0.131 RESID 27 (C): -1.747 0.347 ----- -1.324 1.992 -0.859 RESID 28 (K): -2.049 -0.034 ----- -1.006 -0.562 0.342 RESID 29 (E): 2.076 -0.022 ----- -0.074 -0.924 0.250 RESID 30 (D): -0.303 -0.150 ----- 0.531 -0.257 0.435 RESID 31 (I): -5.262 -0.336 ----- 0.615 -1.300 -0.989 RESID 32 (P): ----- -0.123 ----- -0.143 0.118 ----- RESID 33 (S): -0.378 0.235 ----- -1.545 -0.345 -0.138 RESID 34 (E): 1.249 0.110 ----- -0.754 -0.706 0.601 RESID 35 (K): -0.357 0.366 ----- -2.385 0.868 -0.191 RESID 36 (S): -0.875 -0.311 ----- -0.081 0.021 -0.635 RESID 37 (E): -1.201 -0.090 ----- -0.482 0.253 0.511 RESID 38 (E): -0.651 -0.017 ----- -0.651 0.313 -0.199 RESID 39 (I): -1.967 -0.162 ----- -0.120 1.735 0.038 RESID 40 (T): -3.086 0.054 ----- -1.312 1.377 -0.100 RESID 41 (T): -4.079 0.075 ----- -1.204 2.932 -0.287 RESID 42 (G): -2.218 ----- ----- 0.336 ----- 0.098 RESID 43 (S): -2.664 -0.083 ----- -0.415 -0.764 -0.014 RESID 44 (A): -0.867 0.126 ----- -0.599 0.937 -0.186 RESID 45 (W): 2.326 -0.139 ----- 1.284 -1.630 0.233 RESID 46 (F): -2.017 0.255 ----- -0.266 -0.267 0.291 RESID 47 (S): -2.211 -0.079 ----- 0.198 0.141 -0.598 RESID 48 (F): 0.254 0.063 ----- 0.694 0.086 0.070 RESID 49 (L): 0.051 0.123 ----- 0.138 0.208 -0.298 RESID 50 (E): 3.038 0.361 ----- 0.317 1.149 0.094 RESID 51 (S): 3.014 -0.101 ----- 0.164 -0.709 0.584 RESID 52 (H): 0.356 -0.190 ----- 2.821 -2.840 -0.180 RESID 53 (N): -3.904 -0.058 ----- 1.566 -0.421 -0.866 RESID 54 (K): -5.383 -0.027 ----- -0.840 0.320 0.495 RESID 55 (L): 0.483 0.086 ----- 0.643 2.805 -0.314 RESID 56 (D): -6.040 -0.248 ----- -0.996 -0.480 -0.348 RESID 57 (K): -4.672 -0.679 ----- 0.109 -0.653 -0.722 RESID 58 (D): 3.226 0.551 ----- -0.760 1.924 0.163 RESID 59 (N): 1.734 0.170 ----- -0.330 -0.581 0.294 RESID 60 (L): 5.813 -0.636 ----- -1.415 -0.699 0.520 RESID 61 (S): -3.401 0.014 ----- 0.538 0.259 -0.095 RESID 62 (Y): 2.256 0.090 ----- 0.238 0.095 1.258 RESID 63 (I): -4.754 -0.193 ----- 0.980 -0.788 -0.164 RESID 64 (E): -1.027 -0.389 ----- 0.684 0.596 -0.600 RESID 65 (H): -1.413 0.146 ----- -0.510 -1.012 -0.292 RESID 66 (I): -0.665 -0.012 ----- -1.863 -1.190 0.507 RESID 67 (F): 4.398 0.296 ----- -3.372 -1.051 0.654 RESID 68 (E): 0.713 -0.031 ----- 1.375 0.191 0.579 RESID 69 (I): 3.683 0.124 ----- 0.855 -0.165 0.644 RESID 70 (S): -1.028 0.058 ----- 1.320 -1.332 0.027 RESID 71 (R): -9.772 -0.382 ----- 0.049 -1.405 -0.928 RESID 72 (R): -4.015 0.312 ----- -4.331 -1.438 -0.357 RESID 73 (P): ----- -0.256 ----- -0.002 -0.515 ----- RESID 74 (D): -0.138 -0.207 ----- -1.452 -1.770 0.529 RESID 75 (L): 0.796 -0.103 ----- -0.744 -2.648 -0.311 RESID 76 (L): -1.903 0.118 ----- -0.052 1.204 0.095 RESID 77 (T): -1.046 -0.070 ----- -0.123 0.696 0.130 RESID 78 (M): -1.295 0.132 ----- 0.113 0.589 -0.541 RESID 79 (V): 0.266 -0.137 ----- 1.202 1.461 -0.135 RESID 80 (V): -0.316 -0.142 ----- -0.168 0.399 -0.098 RESID 81 (D): 1.963 -0.010 ----- 0.383 -0.189 0.088 RESID 82 (Y): -0.114 0.069 ----- 0.089 0.153 -0.482 RESID 83 (R): 0.984 -0.013 ----- 0.651 0.834 0.361 RESID 84 (T): -2.941 -0.088 ----- -1.568 0.838 0.347 RESID 85 (R): -0.261 0.079 ----- -0.482 1.638 -0.330 RESID 86 (V): -2.852 0.076 ----- -2.041 0.463 -0.184 RESID 87 (L): -1.168 0.149 ----- -2.163 0.525 -0.000 RESID 88 (K): -0.175 0.045 ----- -1.424 -0.831 -0.364 RESID 89 (I): 1.782 0.174 ----- -0.921 -0.015 -0.009 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 86 Average Difference: 0.510 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 86 Average Difference: 0.003 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 88 Average Difference: 0.224 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 86 Average Difference: -0.100 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 86 Average Difference: 0.052 +/- 0.471 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 123.641 0.743 RESID 2 (A): HA 4.199 4.199 4.184 0.015 RESID 2 (A): CA 54.652 54.652 55.282 -0.630 RESID 2 (A): CB 18.385 18.385 17.852 0.533 RESID 2 (A): H 8.326 8.326 8.408 -0.082 RESID 3 (E): N 118.800 118.800 118.300 0.500 RESID 3 (E): HA 4.198 4.198 4.085 0.113 RESID 3 (E): CA 59.404 59.404 59.781 -0.377 RESID 3 (E): CB 29.556 29.556 28.894 0.662 RESID 3 (E): H 8.411 8.411 9.157 -0.746 RESID 4 (Y): N 123.838 123.838 120.452 3.386 RESID 4 (Y): HA 4.004 4.004 3.702 0.302 RESID 4 (Y): CA 60.632 60.632 60.213 0.419 RESID 4 (Y): CB 38.402 38.402 37.674 0.728 RESID 4 (Y): H 8.448 8.448 8.327 0.121 RESID 5 (G): N 105.816 105.816 106.344 -0.528 RESID 5 (G): CA 47.142 47.142 47.508 -0.366 RESID 5 (G): H 8.250 8.250 8.370 -0.120 RESID 6 (T): N 119.523 119.523 118.360 1.163 RESID 6 (T): HA 3.802 3.802 3.973 -0.171 RESID 6 (T): CA 66.449 66.449 65.868 0.581 RESID 6 (T): CB 68.391 68.391 68.466 -0.075 RESID 6 (T): H 7.868 7.868 8.112 -0.244 RESID 7 (L): N 123.502 123.502 122.725 0.777 RESID 7 (L): HA 4.239 4.239 3.841 0.398 RESID 7 (L): CA 58.225 58.225 58.111 0.114 RESID 7 (L): CB 39.753 39.753 40.961 -1.208 RESID 7 (L): H 7.594 7.594 8.224 -0.630 RESID 8 (L): N 115.222 115.222 117.695 -2.473 RESID 8 (L): HA 3.273 3.273 3.466 -0.193 RESID 8 (L): CA 58.134 58.134 58.033 0.100 RESID 8 (L): CB 40.136 40.136 39.948 0.188 RESID 8 (L): H 7.654 7.654 8.147 -0.493 RESID 9 (Q): N 120.743 120.743 119.610 1.133 RESID 9 (Q): HA 3.879 3.879 3.993 -0.114 RESID 9 (Q): CA 58.776 58.776 58.705 0.071 RESID 9 (Q): CB 28.928 28.928 27.640 1.288 RESID 9 (Q): H 7.688 7.688 7.682 0.006 RESID 10 (D): N 122.554 122.554 120.404 2.150 RESID 10 (D): HA 4.333 4.333 4.382 -0.049 RESID 10 (D): CA 57.677 57.677 57.273 0.404 RESID 10 (D): CB 39.937 39.937 40.353 -0.416 RESID 10 (D): H 8.656 8.656 8.116 0.540 RESID 11 (L): N 119.408 119.408 117.541 1.867 RESID 11 (L): HA 3.886 3.886 4.214 -0.328 RESID 11 (L): CA 58.485 58.485 58.075 0.410 RESID 11 (L): CB 43.253 43.253 41.062 2.191 RESID 11 (L): H 8.805 8.805 7.706 1.099 RESID 12 (T): N 113.945 113.945 115.821 -1.876 RESID 12 (T): HA 3.875 3.875 4.047 -0.172 RESID 12 (T): CA 67.829 67.829 67.106 0.723 RESID 12 (T): CB 68.521 68.521 68.267 0.254 RESID 12 (T): H 8.305 8.305 8.130 0.175 RESID 13 (N): N 119.138 119.138 118.742 0.396 RESID 13 (N): HA 4.590 4.590 4.552 0.038 RESID 13 (N): CA 54.650 54.650 55.765 -1.115 RESID 13 (N): CB 38.263 38.263 38.145 0.118 RESID 13 (N): H 8.180 8.180 8.297 -0.117 RESID 14 (N): N 117.905 117.905 115.444 2.461 RESID 14 (N): HA 4.826 4.826 4.712 0.114 RESID 14 (N): CA 53.358 53.358 53.039 0.319 RESID 14 (N): CB 41.458 41.458 39.458 2.000 RESID 14 (N): H 7.778 7.778 7.620 0.158 RESID 15 (I): N 120.690 120.690 121.822 -1.132 RESID 15 (I): HA 4.711 4.711 4.066 0.645 RESID 15 (I): CA 60.877 60.877 60.694 0.183 RESID 15 (I): CB 41.344 41.344 36.722 4.622 RESID 15 (I): H 7.234 7.234 7.432 -0.198 RESID 16 (T): N 120.066 120.066 119.755 0.311 RESID 16 (T): HA 4.536 4.536 4.483 0.053 RESID 16 (T): CA 60.804 60.804 60.276 0.528 RESID 16 (T): CB 71.263 71.263 71.429 -0.166 RESID 16 (T): H 9.188 9.188 7.905 1.283 RESID 17 (L): N 121.043 121.043 124.987 -3.944 RESID 17 (L): HA 3.996 3.996 3.922 0.074 RESID 17 (L): CA 58.693 58.693 58.829 -0.136 RESID 17 (L): CB 41.327 41.327 41.906 -0.579 RESID 17 (L): H 8.662 8.662 8.916 -0.254 RESID 18 (E): N 118.968 118.968 118.269 0.699 RESID 18 (E): HA 3.947 3.947 3.897 0.050 RESID 18 (E): CA 59.986 59.986 59.661 0.325 RESID 18 (E): CB 29.148 29.148 29.123 0.025 RESID 18 (E): H 8.374 8.374 8.517 -0.143 RESID 19 (D): N 121.542 121.542 121.413 0.129 RESID 19 (D): HA 4.143 4.143 4.336 -0.193 RESID 19 (D): CA 56.591 56.591 57.220 -0.629 RESID 19 (D): CB 41.312 41.312 40.269 1.043 RESID 19 (D): H 7.857 7.857 8.413 -0.556 RESID 20 (L): N 120.904 120.904 120.105 0.799 RESID 20 (L): HA 3.417 3.417 3.638 -0.221 RESID 20 (L): CA 56.914 56.914 58.413 -1.499 RESID 20 (L): CB 41.102 41.102 41.623 -0.521 RESID 20 (L): H 8.412 8.412 8.315 0.097 RESID 21 (E): N 117.187 117.187 117.833 -0.646 RESID 21 (E): HA 3.798 3.798 3.741 0.057 RESID 21 (E): CA 59.271 59.271 59.605 -0.334 RESID 21 (E): CB 28.917 28.917 29.050 -0.133 RESID 21 (E): H 7.462 7.462 7.916 -0.454 RESID 22 (Q): N 118.617 118.617 120.255 -1.638 RESID 22 (Q): HA 4.019 4.019 4.103 -0.084 RESID 22 (Q): CA 58.587 58.587 58.184 0.403 RESID 22 (Q): CB 28.235 28.235 28.603 -0.368 RESID 22 (Q): H 7.135 7.135 8.092 -0.957 RESID 23 (L): N 121.325 121.325 120.233 1.092 RESID 23 (L): HA 3.705 3.705 3.783 -0.078 RESID 23 (L): CA 57.785 57.785 57.878 -0.093 RESID 23 (L): CB 39.620 39.620 41.145 -1.525 RESID 23 (L): H 7.833 7.833 8.443 -0.610 RESID 24 (K): N 116.045 116.045 118.837 -2.792 RESID 24 (K): HA 3.650 3.650 3.591 0.059 RESID 24 (K): CA 60.545 60.545 59.699 0.846 RESID 24 (K): CB 31.812 31.812 31.994 -0.182 RESID 24 (K): H 8.307 8.307 8.383 -0.076 RESID 25 (S): N 116.071 116.071 115.281 0.790 RESID 25 (S): HA 4.111 4.111 4.132 -0.021 RESID 25 (S): CA 61.557 61.557 61.546 0.011 RESID 25 (S): CB 62.565 62.565 62.657 -0.092 RESID 25 (S): H 7.781 7.781 7.933 -0.152 RESID 26 (A): N 123.448 123.448 124.445 -0.997 RESID 26 (A): HA 4.175 4.175 4.022 0.153 RESID 26 (A): CA 54.249 54.249 54.817 -0.568 RESID 26 (A): CB 18.713 18.713 18.346 0.367 RESID 26 (A): H 7.735 7.735 7.995 -0.260 RESID 27 (C): N 113.480 113.480 115.067 -1.587 RESID 27 (C): HA 4.631 4.631 4.346 0.285 RESID 27 (C): CA 59.381 59.381 59.928 -0.547 RESID 27 (C): CB 28.634 28.634 26.401 2.233 RESID 27 (C): H 7.390 7.390 8.342 -0.952 RESID 28 (K): N 118.354 118.354 120.204 -1.850 RESID 28 (K): HA 3.945 3.945 3.993 -0.048 RESID 28 (K): CA 58.420 58.420 59.358 -0.938 RESID 28 (K): CB 31.547 31.547 32.074 -0.527 RESID 28 (K): H 7.634 7.634 7.287 0.347 RESID 29 (E): N 118.875 118.875 116.778 2.097 RESID 29 (E): HA 4.157 4.157 4.200 -0.043 RESID 29 (E): CA 58.240 58.240 58.317 -0.077 RESID 29 (E): CB 28.864 28.864 29.856 -0.992 RESID 29 (E): H 8.552 8.552 8.222 0.330 RESID 30 (D): N 117.610 117.610 117.721 -0.111 RESID 30 (D): HA 4.588 4.588 4.723 -0.135 RESID 30 (D): CA 55.883 55.883 56.068 -0.185 RESID 30 (D): CB 41.527 41.527 42.133 -0.606 RESID 30 (D): H 7.962 7.962 8.146 -0.184 RESID 31 (I): N 116.930 116.930 122.081 -5.151 RESID 31 (I): HA 4.367 4.367 4.743 -0.376 RESID 31 (I): CA 58.033 58.033 57.414 0.619 RESID 31 (I): CB 38.769 38.769 39.958 -1.189 RESID 31 (I): H 7.317 7.317 8.191 -0.874 RESID 32 (P): HA 4.461 4.461 4.595 -0.134 RESID 32 (P): CA 62.845 62.845 63.025 -0.180 RESID 32 (P): CB 32.514 32.514 32.371 0.143 RESID 33 (S): N 119.808 119.808 119.404 0.404 RESID 33 (S): HA 4.141 4.141 3.940 0.201 RESID 33 (S): CA 61.125 61.125 62.079 -0.954 RESID 33 (S): CB 63.000 63.000 63.106 -0.106 RESID 33 (S): H 8.778 8.778 8.898 -0.120 RESID 34 (E): N 120.906 120.906 119.106 1.800 RESID 34 (E): HA 4.205 4.205 4.070 0.135 RESID 34 (E): CA 58.700 58.700 59.544 -0.844 RESID 34 (E): CB 28.712 28.712 29.420 -0.708 RESID 34 (E): H 9.336 9.336 8.655 0.681 RESID 35 (K): N 117.698 117.698 117.413 0.285 RESID 35 (K): HA 4.347 4.347 3.988 0.359 RESID 35 (K): CA 55.460 55.460 57.509 -2.049 RESID 35 (K): CB 32.257 32.257 31.530 0.727 RESID 35 (K): H 7.659 7.659 7.794 -0.135 RESID 36 (S): N 114.472 114.472 115.492 -1.020 RESID 36 (S): HA 3.652 3.652 3.997 -0.345 RESID 36 (S): CA 61.450 61.450 61.112 0.338 RESID 36 (S): CB 62.820 62.820 62.896 -0.076 RESID 36 (S): H 7.732 7.732 8.458 -0.726 RESID 37 (E): N 118.258 118.258 120.316 -2.058 RESID 37 (E): HA 3.970 3.970 3.974 -0.004 RESID 37 (E): CA 58.113 58.113 58.965 -0.852 RESID 37 (E): CB 29.544 29.544 29.203 0.341 RESID 37 (E): H 8.187 8.187 7.579 0.608 RESID 38 (E): N 115.652 115.652 116.593 -0.941 RESID 38 (E): HA 4.196 4.196 4.338 -0.142 RESID 38 (E): CA 56.494 56.494 55.932 0.562 RESID 38 (E): CB 30.102 30.102 29.041 1.062 RESID 38 (E): H 7.472 7.472 7.844 -0.372 RESID 39 (I): N 121.367 121.367 123.161 -1.794 RESID 39 (I): HA 3.985 3.985 4.181 -0.196 RESID 39 (I): CA 60.919 60.919 61.020 -0.101 RESID 39 (I): CB 37.404 37.404 35.630 1.774 RESID 39 (I): H 7.504 7.504 7.318 0.186 RESID 40 (T): N 115.102 115.102 117.857 -2.755 RESID 40 (T): HA 4.459 4.459 4.392 0.067 RESID 40 (T): CA 61.169 61.169 62.596 -1.427 RESID 40 (T): CB 69.913 69.913 69.174 0.739 RESID 40 (T): H 8.173 8.173 8.015 0.158 RESID 41 (T): N 108.664 108.664 112.032 -3.368 RESID 41 (T): HA 4.602 4.602 4.522 0.080 RESID 41 (T): CA 59.116 59.116 60.805 -1.689 RESID 41 (T): CB 73.442 73.442 70.821 2.621 RESID 41 (T): H 7.104 7.104 7.213 -0.109 RESID 42 (G): N 109.200 109.200 111.867 -2.667 RESID 42 (G): CA 47.511 47.511 47.300 0.211 RESID 42 (G): H 9.196 9.196 9.047 0.149 RESID 43 (S): N 114.564 114.564 117.620 -3.056 RESID 43 (S): HA 4.360 4.360 4.233 0.127 RESID 43 (S): CA 61.523 61.523 61.380 0.143 RESID 43 (S): CB 62.448 62.448 63.086 -0.638 RESID 43 (S): H 8.208 8.208 8.410 -0.202 RESID 44 (A): N 123.757 123.757 124.526 -0.769 RESID 44 (A): HA 4.281 4.281 4.257 0.024 RESID 44 (A): CA 54.526 54.526 54.781 -0.255 RESID 44 (A): CB 19.333 19.333 18.060 1.273 RESID 44 (A): H 7.964 7.964 8.199 -0.235 RESID 45 (W): N 122.904 122.904 120.542 2.362 RESID 45 (W): HA 4.228 4.228 4.411 -0.183 RESID 45 (W): CA 61.630 61.630 60.380 1.250 RESID 45 (W): CB 27.524 27.524 29.297 -1.773 RESID 45 (W): H 8.001 8.001 7.765 0.236 RESID 46 (F): N 116.699 116.699 118.338 -1.639 RESID 46 (F): HA 3.886 3.886 3.593 0.293 RESID 46 (F): CA 61.692 61.692 62.027 -0.335 RESID 46 (F): CB 37.845 37.845 37.999 -0.154 RESID 46 (F): H 8.250 8.250 8.437 -0.187 RESID 47 (S): N 113.740 113.740 115.787 -2.047 RESID 47 (S): HA 4.419 4.419 4.446 -0.027 RESID 47 (S): CA 61.723 61.723 61.551 0.172 RESID 47 (S): CB 62.769 62.769 62.633 0.136 RESID 47 (S): H 8.331 8.331 8.770 -0.439 RESID 48 (F): N 124.310 124.310 124.118 0.192 RESID 48 (F): HA 4.252 4.252 4.178 0.074 RESID 48 (F): CA 61.787 61.787 60.947 0.840 RESID 48 (F): CB 38.931 38.931 38.747 0.184 RESID 48 (F): H 8.175 8.175 7.922 0.253 RESID 49 (L): N 120.565 120.565 120.332 0.233 RESID 49 (L): HA 3.522 3.522 3.257 0.265 RESID 49 (L): CA 58.233 58.233 57.944 0.289 RESID 49 (L): CB 41.525 41.525 41.307 0.218 RESID 49 (L): H 8.212 8.212 8.499 -0.287 RESID 50 (E): N 120.639 120.639 117.565 3.074 RESID 50 (E): HA 4.576 4.576 4.202 0.374 RESID 50 (E): CA 59.176 59.176 58.764 0.412 RESID 50 (E): CB 30.624 30.624 29.387 1.237 RESID 50 (E): H 8.702 8.702 8.602 0.100 RESID 51 (S): N 116.044 116.044 113.427 2.617 RESID 51 (S): HA 4.178 4.178 4.307 -0.129 RESID 51 (S): CA 60.575 60.575 60.394 0.181 RESID 51 (S): CB 62.881 62.881 63.664 -0.783 RESID 51 (S): H 8.272 8.272 7.690 0.582 RESID 52 (H): N 118.134 118.134 118.439 -0.305 RESID 52 (H): HA 4.404 4.404 4.572 -0.168 RESID 52 (H): CA 56.417 56.417 53.792 2.625 RESID 52 (H): CB 28.420 28.420 31.264 -2.844 RESID 52 (H): H 7.217 7.217 7.384 -0.167 RESID 53 (N): N 113.597 113.597 118.538 -4.941 RESID 53 (N): HA 4.510 4.510 4.596 -0.086 RESID 53 (N): CA 54.805 54.805 53.386 1.419 RESID 53 (N): CB 36.763 36.763 37.631 -0.868 RESID 53 (N): H 7.893 7.893 8.722 -0.829 RESID 54 (K): N 113.123 113.123 118.320 -5.197 RESID 54 (K): HA 4.235 4.235 4.291 -0.056 RESID 54 (K): CA 54.263 54.263 54.685 -0.422 RESID 54 (K): CB 33.545 33.545 33.261 0.284 RESID 54 (K): H 8.082 8.082 7.688 0.394 RESID 55 (L): N 120.215 120.215 120.454 -0.239 RESID 55 (L): HA 4.655 4.655 4.490 0.165 RESID 55 (L): CA 55.267 55.267 55.192 0.075 RESID 55 (L): CB 46.377 46.377 43.261 3.116 RESID 55 (L): H 6.882 6.882 7.234 -0.352 RESID 56 (D): N 120.831 120.831 127.334 -6.503 RESID 56 (D): HA 4.392 4.392 4.755 -0.363 RESID 56 (D): CA 53.666 53.666 53.634 0.032 RESID 56 (D): CB 42.315 42.315 42.930 -0.615 RESID 56 (D): H 8.078 8.078 8.513 -0.435 RESID 57 (K): N 115.203 115.203 120.853 -5.650 RESID 57 (K): HA 3.365 3.365 4.142 -0.777 RESID 57 (K): CA 58.652 58.652 59.553 -0.902 RESID 57 (K): CB 31.318 31.318 32.186 -0.868 RESID 57 (K): H 7.958 7.958 8.671 -0.713 RESID 58 (D): N 118.074 118.074 113.291 4.783 RESID 58 (D): HA 4.957 4.957 4.394 0.563 RESID 58 (D): CA 54.283 54.283 54.880 -0.597 RESID 58 (D): CB 43.059 43.059 40.354 2.705 RESID 58 (D): H 8.336 8.336 8.265 0.071 RESID 59 (N): N 119.835 119.835 118.987 0.848 RESID 59 (N): HA 4.960 4.960 4.809 0.151 RESID 59 (N): CA 52.729 52.729 53.480 -0.751 RESID 59 (N): CB 38.877 38.877 39.177 -0.300 RESID 59 (N): H 7.850 7.850 8.132 -0.282 RESID 60 (L): N 125.541 125.541 119.760 5.781 RESID 60 (L): HA 4.560 4.560 5.034 -0.474 RESID 60 (L): CA 54.248 54.248 55.383 -1.135 RESID 60 (L): CB 42.190 42.190 42.906 -0.716 RESID 60 (L): H 8.995 8.995 8.283 0.712 RESID 61 (S): N 114.344 114.344 117.731 -3.387 RESID 61 (S): HA 4.159 4.159 4.352 -0.193 RESID 61 (S): CA 62.002 62.002 61.709 0.293 RESID 61 (S): CB 62.987 62.987 62.990 -0.004 RESID 61 (S): H 7.880 7.880 8.305 -0.425 RESID 62 (Y): N 125.087 125.087 121.123 3.964 RESID 62 (Y): HA 4.299 4.299 4.297 0.002 RESID 62 (Y): CA 62.205 62.205 61.092 1.113 RESID 62 (Y): CB 38.925 38.925 38.561 0.364 RESID 62 (Y): H 8.765 8.765 8.319 0.446 RESID 63 (I): N 111.338 111.338 116.184 -4.846 RESID 63 (I): HA 3.642 3.642 3.848 -0.206 RESID 63 (I): CA 65.118 65.118 64.212 0.906 RESID 63 (I): CB 37.383 37.383 38.229 -0.846 RESID 63 (I): H 7.631 7.631 7.826 -0.195 RESID 64 (E): N 121.049 121.049 121.859 -0.810 RESID 64 (E): HA 3.725 3.725 4.127 -0.402 RESID 64 (E): CA 60.895 60.895 60.196 0.699 RESID 64 (E): CB 30.238 30.238 29.644 0.594 RESID 64 (E): H 7.987 7.987 8.585 -0.598 RESID 65 (H): N 117.657 117.657 119.118 -1.461 RESID 65 (H): HA 4.438 4.438 4.273 0.165 RESID 65 (H): CA 59.022 59.022 59.496 -0.474 RESID 65 (H): CB 28.587 28.587 29.666 -1.079 RESID 65 (H): H 7.513 7.513 7.702 -0.189 RESID 66 (I): N 118.281 118.281 118.975 -0.694 RESID 66 (I): HA 3.427 3.427 3.490 -0.063 RESID 66 (I): CA 61.738 61.738 63.720 -1.982 RESID 66 (I): CB 35.086 35.086 36.376 -1.290 RESID 66 (I): H 7.924 7.924 7.458 0.466 RESID 67 (F): N 121.084 121.084 116.506 4.578 RESID 67 (F): HA 4.466 4.466 4.426 0.040 RESID 67 (F): CA 57.682 57.682 60.374 -2.692 RESID 67 (F): CB 36.678 36.678 38.102 -1.424 RESID 67 (F): H 8.737 8.737 8.150 0.587 RESID 68 (E): N 120.739 120.739 120.987 -0.248 RESID 68 (E): HA 4.086 4.086 4.070 0.016 RESID 68 (E): CA 60.100 60.100 59.169 0.931 RESID 68 (E): CB 29.735 29.735 29.889 -0.154 RESID 68 (E): H 8.228 8.228 7.771 0.457 RESID 69 (I): N 117.535 117.535 114.231 3.304 RESID 69 (I): HA 4.040 4.040 3.870 0.170 RESID 69 (I): CA 64.231 64.231 62.706 1.525 RESID 69 (I): CB 37.627 37.627 37.949 -0.322 RESID 69 (I): H 8.393 8.393 7.888 0.505 RESID 70 (S): N 115.058 115.058 115.941 -0.883 RESID 70 (S): HA 4.419 4.419 4.414 0.005 RESID 70 (S): CA 58.502 58.502 57.067 1.435 RESID 70 (S): CB 63.029 63.029 64.446 -1.417 RESID 70 (S): H 7.857 7.857 7.710 0.147 RESID 71 (R): N 115.621 115.621 124.457 -8.836 RESID 71 (R): HA 3.902 3.902 4.305 -0.403 RESID 71 (R): CA 56.452 56.452 55.511 0.941 RESID 71 (R): CB 26.350 26.350 27.718 -1.368 RESID 71 (R): H 7.753 7.753 8.457 -0.704 RESID 72 (R): N 115.226 115.226 120.628 -5.402 RESID 72 (R): HA 5.074 5.074 4.834 0.240 RESID 72 (R): CA 49.613 49.613 53.922 -4.309 RESID 72 (R): CB 28.562 28.562 30.508 -1.946 RESID 72 (R): H 8.006 8.006 8.286 -0.280 RESID 73 (P): HA 4.337 4.337 4.434 -0.097 RESID 73 (P): CA 64.698 64.698 64.725 -0.027 RESID 73 (P): CB 31.329 31.329 31.983 -0.654 RESID 74 (D): N 118.600 118.600 118.134 0.466 RESID 74 (D): HA 4.180 4.180 4.432 -0.252 RESID 74 (D): CA 55.990 55.990 57.488 -1.498 RESID 74 (D): CB 38.035 38.035 40.254 -2.219 RESID 74 (D): H 9.152 9.152 8.608 0.544 RESID 75 (L): N 120.762 120.762 119.832 0.930 RESID 75 (L): HA 3.907 3.907 3.945 -0.038 RESID 75 (L): CA 56.362 56.362 57.294 -0.932 RESID 75 (L): CB 38.639 38.639 41.277 -2.638 RESID 75 (L): H 7.044 7.044 7.427 -0.383 RESID 76 (L): N 118.917 118.917 120.550 -1.633 RESID 76 (L): HA 4.118 4.118 3.945 0.173 RESID 76 (L): CA 58.853 58.853 58.732 0.121 RESID 76 (L): CB 42.606 42.606 41.611 0.995 RESID 76 (L): H 7.850 7.850 7.542 0.308 RESID 77 (T): N 114.574 114.574 116.278 -1.704 RESID 77 (T): HA 3.830 3.830 3.827 0.003 RESID 77 (T): CA 66.882 66.882 67.061 -0.179 RESID 77 (T): CB 68.991 68.991 68.672 0.319 RESID 77 (T): H 8.287 8.287 8.448 -0.161 RESID 78 (M): N 118.873 118.873 118.441 0.432 RESID 78 (M): HA 4.155 4.155 4.220 -0.065 RESID 78 (M): CA 59.838 59.838 57.808 2.030 RESID 78 (M): CB 32.697 32.697 31.292 1.405 RESID 78 (M): H 7.032 7.032 7.742 -0.710 RESID 79 (V): N 120.046 120.046 119.773 0.273 RESID 79 (V): HA 3.721 3.721 3.778 -0.057 RESID 79 (V): CA 66.981 66.981 66.631 0.350 RESID 79 (V): CB 32.032 32.032 31.459 0.573 RESID 79 (V): H 7.633 7.633 7.537 0.096 RESID 80 (V): N 121.510 121.510 121.241 0.269 RESID 80 (V): HA 3.541 3.541 3.639 -0.098 RESID 80 (V): CA 67.105 67.105 67.624 -0.519 RESID 80 (V): CB 31.847 31.847 31.377 0.470 RESID 80 (V): H 8.601 8.601 8.750 -0.149 RESID 81 (D): N 121.760 121.760 119.960 1.800 RESID 81 (D): HA 4.353 4.353 4.306 0.047 RESID 81 (D): CA 57.676 57.676 57.664 0.012 RESID 81 (D): CB 40.571 40.571 40.669 -0.098 RESID 81 (D): H 8.677 8.677 8.606 0.071 RESID 82 (Y): N 121.025 121.025 121.233 -0.208 RESID 82 (Y): HA 4.187 4.187 4.124 0.063 RESID 82 (Y): CA 61.503 61.503 61.426 0.077 RESID 82 (Y): CB 38.623 38.623 38.495 0.129 RESID 82 (Y): H 7.608 7.608 7.977 -0.369 RESID 83 (R): N 119.379 119.379 118.650 0.729 RESID 83 (R): HA 3.671 3.671 3.710 -0.039 RESID 83 (R): CA 59.877 59.877 59.172 0.705 RESID 83 (R): CB 30.378 30.378 29.594 0.784 RESID 83 (R): H 8.596 8.596 8.230 0.366 RESID 84 (T): N 113.330 113.330 116.053 -2.723 RESID 84 (T): HA 3.946 3.946 4.022 -0.076 RESID 84 (T): CA 65.316 65.316 66.743 -1.427 RESID 84 (T): CB 69.273 69.273 68.740 0.533 RESID 84 (T): H 8.305 8.305 7.849 0.456 RESID 85 (R): N 121.457 121.457 122.392 -0.935 RESID 85 (R): HA 4.057 4.057 4.040 0.017 RESID 85 (R): CA 58.905 58.905 59.329 -0.424 RESID 85 (R): CB 30.805 30.805 29.553 1.252 RESID 85 (R): H 7.949 7.949 8.223 -0.274 RESID 86 (V): N 117.232 117.232 120.158 -2.926 RESID 86 (V): HA 3.797 3.797 3.786 0.011 RESID 86 (V): CA 64.264 64.264 65.554 -1.290 RESID 86 (V): CB 31.707 31.707 30.910 0.798 RESID 86 (V): H 7.962 7.962 7.881 0.081 RESID 87 (L): N 120.870 120.870 121.841 -0.971 RESID 87 (L): HA 4.158 4.158 3.995 0.163 RESID 87 (L): CA 56.056 56.056 58.111 -2.055 RESID 87 (L): CB 41.733 41.733 41.224 0.509 RESID 87 (L): H 7.463 7.463 7.295 0.168 RESID 88 (K): N 118.925 118.925 119.339 -0.414 RESID 88 (K): HA 4.168 4.168 4.115 0.053 RESID 88 (K): CA 56.689 56.689 58.147 -1.458 RESID 88 (K): CB 32.122 32.122 32.857 -0.735 RESID 88 (K): H 7.602 7.602 7.820 -0.218 RESID 89 (I): N 120.845 120.845 119.020 1.825 RESID 89 (I): HA 4.049 4.049 3.867 0.182 RESID 89 (I): CA 61.867 61.867 62.883 -1.016 RESID 89 (I): CB 38.660 38.660 38.608 0.052 RESID 89 (I): H 7.882 7.882 7.830 0.052 N HA C CA CB H RESID 3 (E): 0.500 0.113 ----- -0.377 0.662 -0.746 RESID 4 (Y): 3.386 0.302 ----- 0.419 0.728 0.121 RESID 5 (G): -0.528 ----- ----- -0.366 ----- -0.120 RESID 6 (T): 1.163 -0.171 ----- 0.581 -0.075 -0.244 RESID 7 (L): 0.777 0.398 ----- 0.114 -1.208 -0.630 RESID 8 (L): -2.473 -0.193 ----- 0.100 0.188 -0.493 RESID 9 (Q): 1.133 -0.114 ----- 0.071 1.288 0.006 RESID 10 (D): 2.150 -0.049 ----- 0.404 -0.416 0.540 RESID 11 (L): 1.867 -0.328 ----- 0.410 2.191 1.099 RESID 12 (T): -1.876 -0.172 ----- 0.723 0.254 0.175 RESID 13 (N): 0.396 0.038 ----- -1.115 0.118 -0.117 RESID 14 (N): 2.461 0.114 ----- 0.319 2.000 0.158 RESID 15 (I): -1.132 0.645 ----- 0.183 4.622 -0.198 RESID 16 (T): 0.311 0.053 ----- 0.528 -0.166 1.283 RESID 17 (L): -3.944 0.074 ----- -0.136 -0.579 -0.254 RESID 18 (E): 0.699 0.050 ----- 0.325 0.025 -0.143 RESID 19 (D): 0.129 -0.193 ----- -0.629 1.043 -0.556 RESID 20 (L): 0.799 -0.221 ----- -1.499 -0.521 0.097 RESID 21 (E): -0.646 0.057 ----- -0.334 -0.133 -0.454 RESID 22 (Q): -1.638 -0.084 ----- 0.403 -0.368 -0.957 RESID 23 (L): 1.092 -0.078 ----- -0.093 -1.525 -0.610 RESID 24 (K): -2.792 0.059 ----- 0.846 -0.182 -0.076 RESID 25 (S): 0.790 -0.021 ----- 0.011 -0.092 -0.152 RESID 26 (A): -0.997 0.153 ----- -0.568 0.367 -0.260 RESID 27 (C): -1.587 0.285 ----- -0.547 2.233 -0.952 RESID 28 (K): -1.850 -0.048 ----- -0.938 -0.527 0.347 RESID 29 (E): 2.097 -0.043 ----- -0.077 -0.992 0.330 RESID 30 (D): -0.111 -0.135 ----- -0.185 -0.606 -0.184 RESID 31 (I): -5.151 -0.376 ----- 0.619 -1.189 -0.874 RESID 32 (P): ----- -0.134 ----- -0.180 0.143 ----- RESID 33 (S): 0.404 0.201 ----- -0.954 -0.106 -0.120 RESID 34 (E): 1.800 0.135 ----- -0.844 -0.708 0.681 RESID 35 (K): 0.285 0.359 ----- -2.049 0.727 -0.135 RESID 36 (S): -1.020 -0.345 ----- 0.338 -0.076 -0.726 RESID 37 (E): -2.058 -0.004 ----- -0.852 0.341 0.608 RESID 38 (E): -0.941 -0.142 ----- 0.562 1.062 -0.372 RESID 39 (I): -1.794 -0.196 ----- -0.101 1.774 0.186 RESID 40 (T): -2.755 0.067 ----- -1.427 0.739 0.158 RESID 41 (T): -3.368 0.080 ----- -1.689 2.621 -0.109 RESID 42 (G): -2.667 ----- ----- 0.211 ----- 0.149 RESID 43 (S): -3.056 0.127 ----- 0.143 -0.638 -0.202 RESID 44 (A): -0.769 0.024 ----- -0.255 1.273 -0.235 RESID 45 (W): 2.362 -0.183 ----- 1.250 -1.773 0.236 RESID 46 (F): -1.639 0.293 ----- -0.335 -0.154 -0.187 RESID 47 (S): -2.047 -0.027 ----- 0.172 0.136 -0.439 RESID 48 (F): 0.192 0.074 ----- 0.840 0.184 0.253 RESID 49 (L): 0.233 0.265 ----- 0.289 0.218 -0.287 RESID 50 (E): 3.074 0.374 ----- 0.412 1.237 0.100 RESID 51 (S): 2.617 -0.129 ----- 0.181 -0.783 0.582 RESID 52 (H): -0.305 -0.168 ----- 2.625 -2.844 -0.167 RESID 53 (N): -4.941 -0.086 ----- 1.419 -0.868 -0.829 RESID 54 (K): -5.197 -0.056 ----- -0.422 0.284 0.394 RESID 55 (L): -0.239 0.165 ----- 0.075 3.116 -0.352 RESID 56 (D): -6.503 -0.363 ----- 0.032 -0.615 -0.435 RESID 57 (K): -5.650 -0.777 ----- -0.902 -0.868 -0.713 RESID 58 (D): 4.783 0.563 ----- -0.597 2.705 0.071 RESID 59 (N): 0.848 0.151 ----- -0.751 -0.300 -0.282 RESID 60 (L): 5.781 -0.474 ----- -1.135 -0.716 0.712 RESID 61 (S): -3.387 -0.193 ----- 0.293 -0.004 -0.425 RESID 62 (Y): 3.964 0.002 ----- 1.113 0.364 0.446 RESID 63 (I): -4.846 -0.206 ----- 0.906 -0.846 -0.195 RESID 64 (E): -0.810 -0.402 ----- 0.699 0.594 -0.598 RESID 65 (H): -1.461 0.165 ----- -0.474 -1.079 -0.189 RESID 66 (I): -0.694 -0.063 ----- -1.982 -1.290 0.466 RESID 67 (F): 4.578 0.040 ----- -2.692 -1.424 0.587 RESID 68 (E): -0.248 0.016 ----- 0.931 -0.154 0.457 RESID 69 (I): 3.304 0.170 ----- 1.525 -0.322 0.505 RESID 70 (S): -0.883 0.005 ----- 1.435 -1.417 0.147 RESID 71 (R): -8.836 -0.403 ----- 0.941 -1.368 -0.704 RESID 72 (R): -5.402 0.240 ----- -4.309 -1.946 -0.280 RESID 73 (P): ----- -0.097 ----- -0.027 -0.654 ----- RESID 74 (D): 0.466 -0.252 ----- -1.498 -2.219 0.544 RESID 75 (L): 0.930 -0.038 ----- -0.932 -2.638 -0.383 RESID 76 (L): -1.633 0.173 ----- 0.121 0.995 0.308 RESID 77 (T): -1.704 0.003 ----- -0.179 0.319 -0.161 RESID 78 (M): 0.432 -0.065 ----- 2.030 1.405 -0.710 RESID 79 (V): 0.273 -0.057 ----- 0.350 0.573 0.096 RESID 80 (V): 0.269 -0.098 ----- -0.519 0.470 -0.149 RESID 81 (D): 1.800 0.047 ----- 0.012 -0.098 0.071 RESID 82 (Y): -0.208 0.063 ----- 0.077 0.129 -0.369 RESID 83 (R): 0.729 -0.039 ----- 0.705 0.784 0.366 RESID 84 (T): -2.723 -0.076 ----- -1.427 0.533 0.456 RESID 85 (R): -0.935 0.017 ----- -0.424 1.252 -0.274 RESID 86 (V): -2.926 0.011 ----- -1.290 0.798 0.081 RESID 87 (L): -0.971 0.163 ----- -2.055 0.509 0.168 RESID 88 (K): -0.414 0.053 ----- -1.458 -0.735 -0.218 RESID 89 (I): 1.825 0.182 ----- -1.016 0.052 0.052 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 86 Average Difference: 0.539 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 86 Average Difference: 0.008 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 88 Average Difference: 0.165 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 86 Average Difference: -0.074 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 86 Average Difference: 0.062 +/- 0.449 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.279 0.105 RESID 2 (A): HA 4.199 4.199 4.186 0.013 RESID 2 (A): CA 54.652 54.652 55.098 -0.446 RESID 2 (A): CB 18.385 18.385 17.871 0.514 RESID 2 (A): H 8.326 8.326 8.453 -0.127 RESID 3 (E): N 118.800 118.800 118.500 0.300 RESID 3 (E): HA 4.198 4.198 4.055 0.143 RESID 3 (E): CA 59.404 59.404 59.715 -0.311 RESID 3 (E): CB 29.556 29.556 29.322 0.234 RESID 3 (E): H 8.411 8.411 9.122 -0.711 RESID 4 (Y): N 123.838 123.838 120.651 3.187 RESID 4 (Y): HA 4.004 4.004 3.508 0.496 RESID 4 (Y): CA 60.632 60.632 60.250 0.382 RESID 4 (Y): CB 38.402 38.402 37.753 0.649 RESID 4 (Y): H 8.448 8.448 8.416 0.032 RESID 5 (G): N 105.816 105.816 106.350 -0.534 RESID 5 (G): CA 47.142 47.142 47.563 -0.421 RESID 5 (G): H 8.250 8.250 8.406 -0.156 RESID 6 (T): N 119.523 119.523 119.066 0.457 RESID 6 (T): HA 3.802 3.802 4.144 -0.342 RESID 6 (T): CA 66.449 66.449 66.434 0.015 RESID 6 (T): CB 68.391 68.391 68.742 -0.351 RESID 6 (T): H 7.868 7.868 8.114 -0.246 RESID 7 (L): N 123.502 123.502 123.113 0.389 RESID 7 (L): HA 4.239 4.239 4.008 0.231 RESID 7 (L): CA 58.225 58.225 57.935 0.290 RESID 7 (L): CB 39.753 39.753 41.100 -1.347 RESID 7 (L): H 7.594 7.594 8.220 -0.626 RESID 8 (L): N 115.222 115.222 117.792 -2.570 RESID 8 (L): HA 3.273 3.273 3.367 -0.094 RESID 8 (L): CA 58.134 58.134 58.200 -0.066 RESID 8 (L): CB 40.136 40.136 39.918 0.218 RESID 8 (L): H 7.654 7.654 7.855 -0.201 RESID 9 (Q): N 120.743 120.743 118.908 1.835 RESID 9 (Q): HA 3.879 3.879 3.964 -0.085 RESID 9 (Q): CA 58.776 58.776 59.187 -0.411 RESID 9 (Q): CB 28.928 28.928 28.042 0.886 RESID 9 (Q): H 7.688 7.688 7.508 0.180 RESID 10 (D): N 122.554 122.554 120.862 1.692 RESID 10 (D): HA 4.333 4.333 4.350 -0.017 RESID 10 (D): CA 57.677 57.677 57.360 0.317 RESID 10 (D): CB 39.937 39.937 40.293 -0.356 RESID 10 (D): H 8.656 8.656 8.135 0.521 RESID 11 (L): N 119.408 119.408 117.555 1.853 RESID 11 (L): HA 3.886 3.886 4.232 -0.346 RESID 11 (L): CA 58.485 58.485 58.032 0.453 RESID 11 (L): CB 43.253 43.253 41.197 2.056 RESID 11 (L): H 8.805 8.805 7.818 0.987 RESID 12 (T): N 113.945 113.945 116.979 -3.034 RESID 12 (T): HA 3.875 3.875 4.052 -0.177 RESID 12 (T): CA 67.829 67.829 67.622 0.207 RESID 12 (T): CB 68.521 68.521 68.607 -0.086 RESID 12 (T): H 8.305 8.305 8.237 0.068 RESID 13 (N): N 119.138 119.138 117.641 1.497 RESID 13 (N): HA 4.590 4.590 4.561 0.029 RESID 13 (N): CA 54.650 54.650 55.708 -1.058 RESID 13 (N): CB 38.263 38.263 38.247 0.016 RESID 13 (N): H 8.180 8.180 8.515 -0.335 RESID 14 (N): N 117.905 117.905 115.383 2.522 RESID 14 (N): HA 4.826 4.826 4.723 0.103 RESID 14 (N): CA 53.358 53.358 53.132 0.226 RESID 14 (N): CB 41.458 41.458 39.340 2.118 RESID 14 (N): H 7.778 7.778 7.741 0.037 RESID 15 (I): N 120.690 120.690 122.459 -1.769 RESID 15 (I): HA 4.711 4.711 4.119 0.592 RESID 15 (I): CA 60.877 60.877 60.570 0.307 RESID 15 (I): CB 41.344 41.344 36.523 4.822 RESID 15 (I): H 7.234 7.234 7.425 -0.191 RESID 16 (T): N 120.066 120.066 118.955 1.111 RESID 16 (T): HA 4.536 4.536 4.582 -0.046 RESID 16 (T): CA 60.804 60.804 60.362 0.442 RESID 16 (T): CB 71.263 71.263 71.144 0.119 RESID 16 (T): H 9.188 9.188 7.924 1.264 RESID 17 (L): N 121.043 121.043 122.463 -1.420 RESID 17 (L): HA 3.996 3.996 3.843 0.153 RESID 17 (L): CA 58.693 58.693 58.975 -0.282 RESID 17 (L): CB 41.327 41.327 41.590 -0.263 RESID 17 (L): H 8.662 8.662 8.853 -0.191 RESID 18 (E): N 118.968 118.968 118.923 0.045 RESID 18 (E): HA 3.947 3.947 3.953 -0.006 RESID 18 (E): CA 59.986 59.986 59.552 0.434 RESID 18 (E): CB 29.148 29.148 29.191 -0.043 RESID 18 (E): H 8.374 8.374 8.576 -0.202 RESID 19 (D): N 121.542 121.542 120.698 0.844 RESID 19 (D): HA 4.143 4.143 4.322 -0.178 RESID 19 (D): CA 56.591 56.591 57.534 -0.943 RESID 19 (D): CB 41.312 41.312 40.684 0.628 RESID 19 (D): H 7.857 7.857 8.537 -0.680 RESID 20 (L): N 120.904 120.904 120.957 -0.053 RESID 20 (L): HA 3.417 3.417 3.823 -0.406 RESID 20 (L): CA 56.914 56.914 57.911 -0.997 RESID 20 (L): CB 41.102 41.102 41.576 -0.474 RESID 20 (L): H 8.412 8.412 8.401 0.011 RESID 21 (E): N 117.187 117.187 118.048 -0.861 RESID 21 (E): HA 3.798 3.798 3.788 0.010 RESID 21 (E): CA 59.271 59.271 59.536 -0.265 RESID 21 (E): CB 28.917 28.917 28.795 0.122 RESID 21 (E): H 7.462 7.462 8.251 -0.789 RESID 22 (Q): N 118.617 118.617 120.131 -1.514 RESID 22 (Q): HA 4.019 4.019 4.113 -0.094 RESID 22 (Q): CA 58.587 58.587 58.255 0.332 RESID 22 (Q): CB 28.235 28.235 28.257 -0.022 RESID 22 (Q): H 7.135 7.135 7.742 -0.607 RESID 23 (L): N 121.325 121.325 120.346 0.979 RESID 23 (L): HA 3.705 3.705 3.789 -0.084 RESID 23 (L): CA 57.785 57.785 57.712 0.073 RESID 23 (L): CB 39.620 39.620 41.175 -1.554 RESID 23 (L): H 7.833 7.833 7.953 -0.120 RESID 24 (K): N 116.045 116.045 119.414 -3.369 RESID 24 (K): HA 3.650 3.650 3.603 0.047 RESID 24 (K): CA 60.545 60.545 59.494 1.051 RESID 24 (K): CB 31.812 31.812 31.871 -0.059 RESID 24 (K): H 8.307 8.307 8.385 -0.078 RESID 25 (S): N 116.071 116.071 115.296 0.775 RESID 25 (S): HA 4.111 4.111 4.135 -0.024 RESID 25 (S): CA 61.557 61.557 61.398 0.160 RESID 25 (S): CB 62.565 62.565 62.604 -0.039 RESID 25 (S): H 7.781 7.781 7.801 -0.020 RESID 26 (A): N 123.448 123.448 124.651 -1.203 RESID 26 (A): HA 4.175 4.175 4.010 0.165 RESID 26 (A): CA 54.249 54.249 54.756 -0.507 RESID 26 (A): CB 18.713 18.713 18.353 0.360 RESID 26 (A): H 7.735 7.735 7.951 -0.216 RESID 27 (C): N 113.480 113.480 115.292 -1.812 RESID 27 (C): HA 4.631 4.631 4.322 0.309 RESID 27 (C): CA 59.381 59.381 59.998 -0.617 RESID 27 (C): CB 28.634 28.634 26.511 2.123 RESID 27 (C): H 7.390 7.390 8.157 -0.767 RESID 28 (K): N 118.354 118.354 120.781 -2.427 RESID 28 (K): HA 3.945 3.945 3.928 0.017 RESID 28 (K): CA 58.420 58.420 59.143 -0.723 RESID 28 (K): CB 31.547 31.547 31.509 0.038 RESID 28 (K): H 7.634 7.634 7.291 0.343 RESID 29 (E): N 118.875 118.875 117.694 1.181 RESID 29 (E): HA 4.157 4.157 4.231 -0.074 RESID 29 (E): CA 58.240 58.240 58.122 0.118 RESID 29 (E): CB 28.864 28.864 29.722 -0.858 RESID 29 (E): H 8.552 8.552 8.514 0.038 RESID 30 (D): N 117.610 117.610 118.130 -0.520 RESID 30 (D): HA 4.588 4.588 4.736 -0.148 RESID 30 (D): CA 55.883 55.883 55.516 0.367 RESID 30 (D): CB 41.527 41.527 42.019 -0.492 RESID 30 (D): H 7.962 7.962 7.646 0.316 RESID 31 (I): N 116.930 116.930 122.607 -5.677 RESID 31 (I): HA 4.367 4.367 4.646 -0.279 RESID 31 (I): CA 58.033 58.033 57.576 0.457 RESID 31 (I): CB 38.769 38.769 39.405 -0.636 RESID 31 (I): H 7.317 7.317 8.031 -0.714 RESID 32 (P): HA 4.461 4.461 4.598 -0.137 RESID 32 (P): CA 62.845 62.845 62.695 0.150 RESID 32 (P): CB 32.514 32.514 32.468 0.046 RESID 33 (S): N 119.808 119.808 120.086 -0.278 RESID 33 (S): HA 4.141 4.141 3.918 0.223 RESID 33 (S): CA 61.125 61.125 62.364 -1.240 RESID 33 (S): CB 63.000 63.000 63.035 -0.035 RESID 33 (S): H 8.778 8.778 8.884 -0.106 RESID 34 (E): N 120.906 120.906 119.655 1.251 RESID 34 (E): HA 4.205 4.205 4.099 0.106 RESID 34 (E): CA 58.700 58.700 59.536 -0.836 RESID 34 (E): CB 28.712 28.712 29.193 -0.481 RESID 34 (E): H 9.336 9.336 8.679 0.657 RESID 35 (K): N 117.698 117.698 117.152 0.546 RESID 35 (K): HA 4.347 4.347 4.025 0.322 RESID 35 (K): CA 55.460 55.460 57.867 -2.407 RESID 35 (K): CB 32.257 32.257 31.490 0.767 RESID 35 (K): H 7.659 7.659 7.770 -0.111 RESID 36 (S): N 114.472 114.472 115.407 -0.935 RESID 36 (S): HA 3.652 3.652 4.049 -0.397 RESID 36 (S): CA 61.450 61.450 61.259 0.191 RESID 36 (S): CB 62.820 62.820 62.879 -0.059 RESID 36 (S): H 7.732 7.732 8.469 -0.737 RESID 37 (E): N 118.258 118.258 120.930 -2.672 RESID 37 (E): HA 3.970 3.970 4.042 -0.072 RESID 37 (E): CA 58.113 58.113 58.819 -0.706 RESID 37 (E): CB 29.544 29.544 29.267 0.277 RESID 37 (E): H 8.187 8.187 7.874 0.313 RESID 38 (E): N 115.652 115.652 115.865 -0.213 RESID 38 (E): HA 4.196 4.196 4.352 -0.156 RESID 38 (E): CA 56.494 56.494 55.674 0.820 RESID 38 (E): CB 30.102 30.102 29.272 0.830 RESID 38 (E): H 7.472 7.472 7.894 -0.422 RESID 39 (I): N 121.367 121.367 123.841 -2.474 RESID 39 (I): HA 3.985 3.985 4.176 -0.191 RESID 39 (I): CA 60.919 60.919 61.037 -0.118 RESID 39 (I): CB 37.404 37.404 35.774 1.630 RESID 39 (I): H 7.504 7.504 7.329 0.175 RESID 40 (T): N 115.102 115.102 116.743 -1.641 RESID 40 (T): HA 4.459 4.459 4.312 0.147 RESID 40 (T): CA 61.169 61.169 62.310 -1.141 RESID 40 (T): CB 69.913 69.913 68.809 1.104 RESID 40 (T): H 8.173 8.173 8.111 0.062 RESID 41 (T): N 108.664 108.664 113.317 -4.653 RESID 41 (T): HA 4.602 4.602 4.479 0.123 RESID 41 (T): CA 59.116 59.116 61.312 -2.196 RESID 41 (T): CB 73.442 73.442 70.986 2.457 RESID 41 (T): H 7.104 7.104 7.387 -0.283 RESID 42 (G): N 109.200 109.200 111.169 -1.969 RESID 42 (G): CA 47.511 47.511 47.231 0.280 RESID 42 (G): H 9.196 9.196 8.868 0.328 RESID 43 (S): N 114.564 114.564 118.095 -3.531 RESID 43 (S): HA 4.360 4.360 4.322 0.038 RESID 43 (S): CA 61.523 61.523 61.901 -0.378 RESID 43 (S): CB 62.448 62.448 63.149 -0.701 RESID 43 (S): H 8.208 8.208 8.268 -0.060 RESID 44 (A): N 123.757 123.757 124.653 -0.896 RESID 44 (A): HA 4.281 4.281 4.262 0.019 RESID 44 (A): CA 54.526 54.526 54.926 -0.400 RESID 44 (A): CB 19.333 19.333 18.030 1.303 RESID 44 (A): H 7.964 7.964 8.328 -0.364 RESID 45 (W): N 122.904 122.904 120.264 2.640 RESID 45 (W): HA 4.228 4.228 4.415 -0.187 RESID 45 (W): CA 61.630 61.630 60.507 1.123 RESID 45 (W): CB 27.524 27.524 29.277 -1.753 RESID 45 (W): H 8.001 8.001 7.758 0.243 RESID 46 (F): N 116.699 116.699 118.890 -2.191 RESID 46 (F): HA 3.886 3.886 3.593 0.293 RESID 46 (F): CA 61.692 61.692 62.068 -0.376 RESID 46 (F): CB 37.845 37.845 38.038 -0.192 RESID 46 (F): H 8.250 8.250 7.929 0.321 RESID 47 (S): N 113.740 113.740 116.211 -2.471 RESID 47 (S): HA 4.419 4.419 4.031 0.388 RESID 47 (S): CA 61.723 61.723 61.902 -0.179 RESID 47 (S): CB 62.769 62.769 63.189 -0.420 RESID 47 (S): H 8.331 8.331 8.954 -0.623 RESID 48 (F): N 124.310 124.310 124.140 0.170 RESID 48 (F): HA 4.252 4.252 4.209 0.043 RESID 48 (F): CA 61.787 61.787 60.915 0.872 RESID 48 (F): CB 38.931 38.931 38.871 0.060 RESID 48 (F): H 8.175 8.175 8.035 0.140 RESID 49 (L): N 120.565 120.565 120.025 0.540 RESID 49 (L): HA 3.522 3.522 3.215 0.307 RESID 49 (L): CA 58.233 58.233 57.863 0.370 RESID 49 (L): CB 41.525 41.525 41.166 0.359 RESID 49 (L): H 8.212 8.212 8.438 -0.226 RESID 50 (E): N 120.639 120.639 117.813 2.826 RESID 50 (E): HA 4.576 4.576 4.169 0.407 RESID 50 (E): CA 59.176 59.176 58.718 0.458 RESID 50 (E): CB 30.624 30.624 29.248 1.376 RESID 50 (E): H 8.702 8.702 8.588 0.114 RESID 51 (S): N 116.044 116.044 113.217 2.827 RESID 51 (S): HA 4.178 4.178 4.287 -0.109 RESID 51 (S): CA 60.575 60.575 60.340 0.235 RESID 51 (S): CB 62.881 62.881 63.690 -0.809 RESID 51 (S): H 8.272 8.272 7.623 0.649 RESID 52 (H): N 118.134 118.134 118.195 -0.061 RESID 52 (H): HA 4.404 4.404 4.576 -0.172 RESID 52 (H): CA 56.417 56.417 53.763 2.655 RESID 52 (H): CB 28.420 28.420 31.359 -2.939 RESID 52 (H): H 7.217 7.217 7.478 -0.261 RESID 53 (N): N 113.597 113.597 119.250 -5.653 RESID 53 (N): HA 4.510 4.510 4.659 -0.149 RESID 53 (N): CA 54.805 54.805 53.643 1.162 RESID 53 (N): CB 36.763 36.763 37.483 -0.720 RESID 53 (N): H 7.893 7.893 8.793 -0.900 RESID 54 (K): N 113.123 113.123 118.616 -5.493 RESID 54 (K): HA 4.235 4.235 4.301 -0.066 RESID 54 (K): CA 54.263 54.263 55.477 -1.214 RESID 54 (K): CB 33.545 33.545 33.296 0.249 RESID 54 (K): H 8.082 8.082 7.651 0.431 RESID 55 (L): N 120.215 120.215 119.927 0.288 RESID 55 (L): HA 4.655 4.655 4.507 0.148 RESID 55 (L): CA 55.267 55.267 54.798 0.468 RESID 55 (L): CB 46.377 46.377 43.644 2.733 RESID 55 (L): H 6.882 6.882 7.242 -0.360 RESID 56 (D): N 120.831 120.831 126.876 -6.045 RESID 56 (D): HA 4.392 4.392 4.642 -0.250 RESID 56 (D): CA 53.666 53.666 54.673 -1.007 RESID 56 (D): CB 42.315 42.315 42.471 -0.157 RESID 56 (D): H 8.078 8.078 8.481 -0.403 RESID 57 (K): N 115.203 115.203 119.030 -3.827 RESID 57 (K): HA 3.365 3.365 4.087 -0.722 RESID 57 (K): CA 58.652 58.652 58.996 -0.344 RESID 57 (K): CB 31.318 31.318 32.158 -0.840 RESID 57 (K): H 7.958 7.958 8.601 -0.643 RESID 58 (D): N 118.074 118.074 115.866 2.208 RESID 58 (D): HA 4.957 4.957 4.367 0.590 RESID 58 (D): CA 54.283 54.283 54.697 -0.413 RESID 58 (D): CB 43.059 43.059 41.206 1.853 RESID 58 (D): H 8.336 8.336 8.135 0.201 RESID 59 (N): N 119.835 119.835 119.292 0.543 RESID 59 (N): HA 4.960 4.960 4.817 0.143 RESID 59 (N): CA 52.729 52.729 53.230 -0.501 RESID 59 (N): CB 38.877 38.877 38.949 -0.072 RESID 59 (N): H 7.850 7.850 8.259 -0.409 RESID 60 (L): N 125.541 125.541 121.041 4.500 RESID 60 (L): HA 4.560 4.560 5.128 -0.568 RESID 60 (L): CA 54.248 54.248 56.440 -2.192 RESID 60 (L): CB 42.190 42.190 42.794 -0.605 RESID 60 (L): H 8.995 8.995 8.260 0.735 RESID 61 (S): N 114.344 114.344 118.008 -3.664 RESID 61 (S): HA 4.159 4.159 4.126 0.033 RESID 61 (S): CA 62.002 62.002 61.519 0.483 RESID 61 (S): CB 62.987 62.987 62.400 0.587 RESID 61 (S): H 7.880 7.880 8.092 -0.212 RESID 62 (Y): N 125.087 125.087 123.025 2.062 RESID 62 (Y): HA 4.299 4.299 4.275 0.024 RESID 62 (Y): CA 62.205 62.205 61.018 1.187 RESID 62 (Y): CB 38.925 38.925 38.644 0.281 RESID 62 (Y): H 8.765 8.765 8.156 0.609 RESID 63 (I): N 111.338 111.338 116.178 -4.840 RESID 63 (I): HA 3.642 3.642 3.849 -0.207 RESID 63 (I): CA 65.118 65.118 64.146 0.972 RESID 63 (I): CB 37.383 37.383 38.203 -0.820 RESID 63 (I): H 7.631 7.631 7.830 -0.199 RESID 64 (E): N 121.049 121.049 121.953 -0.904 RESID 64 (E): HA 3.725 3.725 4.144 -0.419 RESID 64 (E): CA 60.895 60.895 60.180 0.715 RESID 64 (E): CB 30.238 30.238 29.653 0.585 RESID 64 (E): H 7.987 7.987 8.555 -0.568 RESID 65 (H): N 117.657 117.657 118.973 -1.316 RESID 65 (H): HA 4.438 4.438 4.436 0.002 RESID 65 (H): CA 59.022 59.022 59.273 -0.251 RESID 65 (H): CB 28.587 28.587 29.615 -1.028 RESID 65 (H): H 7.513 7.513 7.692 -0.179 RESID 66 (I): N 118.281 118.281 119.028 -0.747 RESID 66 (I): HA 3.427 3.427 3.429 -0.002 RESID 66 (I): CA 61.738 61.738 63.603 -1.865 RESID 66 (I): CB 35.086 35.086 36.292 -1.206 RESID 66 (I): H 7.924 7.924 7.429 0.495 RESID 67 (F): N 121.084 121.084 115.631 5.453 RESID 67 (F): HA 4.466 4.466 4.111 0.355 RESID 67 (F): CA 57.682 57.682 61.031 -3.349 RESID 67 (F): CB 36.678 36.678 37.697 -1.019 RESID 67 (F): H 8.737 8.737 8.086 0.651 RESID 68 (E): N 120.739 120.739 120.205 0.534 RESID 68 (E): HA 4.086 4.086 4.058 0.028 RESID 68 (E): CA 60.100 60.100 59.088 1.012 RESID 68 (E): CB 29.735 29.735 30.010 -0.275 RESID 68 (E): H 8.228 8.228 7.670 0.558 RESID 69 (I): N 117.535 117.535 114.081 3.454 RESID 69 (I): HA 4.040 4.040 3.916 0.124 RESID 69 (I): CA 64.231 64.231 62.941 1.290 RESID 69 (I): CB 37.627 37.627 37.985 -0.358 RESID 69 (I): H 8.393 8.393 7.770 0.623 RESID 70 (S): N 115.058 115.058 116.370 -1.312 RESID 70 (S): HA 4.419 4.419 4.305 0.114 RESID 70 (S): CA 58.502 58.502 57.961 0.541 RESID 70 (S): CB 63.029 63.029 64.136 -1.107 RESID 70 (S): H 7.857 7.857 7.864 -0.007 RESID 71 (R): N 115.621 115.621 126.312 -10.691 RESID 71 (R): HA 3.902 3.902 4.294 -0.392 RESID 71 (R): CA 56.452 56.452 55.859 0.593 RESID 71 (R): CB 26.350 26.350 27.682 -1.332 RESID 71 (R): H 7.753 7.753 8.702 -0.949 RESID 72 (R): N 115.226 115.226 120.956 -5.730 RESID 72 (R): HA 5.074 5.074 4.825 0.249 RESID 72 (R): CA 49.613 49.613 53.808 -4.195 RESID 72 (R): CB 28.562 28.562 30.538 -1.976 RESID 72 (R): H 8.006 8.006 8.353 -0.347 RESID 73 (P): HA 4.337 4.337 4.440 -0.103 RESID 73 (P): CA 64.698 64.698 64.574 0.124 RESID 73 (P): CB 31.329 31.329 31.968 -0.639 RESID 74 (D): N 118.600 118.600 119.315 -0.715 RESID 74 (D): HA 4.180 4.180 4.453 -0.273 RESID 74 (D): CA 55.990 55.990 57.216 -1.226 RESID 74 (D): CB 38.035 38.035 39.910 -1.875 RESID 74 (D): H 9.152 9.152 8.609 0.543 RESID 75 (L): N 120.762 120.762 119.772 0.990 RESID 75 (L): HA 3.907 3.907 3.920 -0.013 RESID 75 (L): CA 56.362 56.362 57.310 -0.949 RESID 75 (L): CB 38.639 38.639 41.297 -2.658 RESID 75 (L): H 7.044 7.044 7.353 -0.309 RESID 76 (L): N 118.917 118.917 120.446 -1.529 RESID 76 (L): HA 4.118 4.118 4.009 0.109 RESID 76 (L): CA 58.853 58.853 58.853 -0.000 RESID 76 (L): CB 42.606 42.606 41.578 1.028 RESID 76 (L): H 7.850 7.850 7.559 0.291 RESID 77 (T): N 114.574 114.574 115.872 -1.298 RESID 77 (T): HA 3.830 3.830 3.855 -0.025 RESID 77 (T): CA 66.882 66.882 67.107 -0.225 RESID 77 (T): CB 68.991 68.991 68.648 0.343 RESID 77 (T): H 8.287 8.287 7.909 0.378 RESID 78 (M): N 118.873 118.873 118.312 0.561 RESID 78 (M): HA 4.155 4.155 4.168 -0.013 RESID 78 (M): CA 59.838 59.838 57.411 2.427 RESID 78 (M): CB 32.697 32.697 30.851 1.846 RESID 78 (M): H 7.032 7.032 7.633 -0.601 RESID 79 (V): N 120.046 120.046 119.806 0.240 RESID 79 (V): HA 3.721 3.721 3.751 -0.030 RESID 79 (V): CA 66.981 66.981 66.577 0.404 RESID 79 (V): CB 32.032 32.032 31.439 0.593 RESID 79 (V): H 7.633 7.633 7.455 0.178 RESID 80 (V): N 121.510 121.510 121.184 0.326 RESID 80 (V): HA 3.541 3.541 3.627 -0.086 RESID 80 (V): CA 67.105 67.105 67.239 -0.134 RESID 80 (V): CB 31.847 31.847 31.458 0.389 RESID 80 (V): H 8.601 8.601 8.674 -0.073 RESID 81 (D): N 121.760 121.760 120.131 1.629 RESID 81 (D): HA 4.353 4.353 4.322 0.031 RESID 81 (D): CA 57.676 57.676 57.620 0.056 RESID 81 (D): CB 40.571 40.571 41.029 -0.458 RESID 81 (D): H 8.677 8.677 8.561 0.116 RESID 82 (Y): N 121.025 121.025 121.511 -0.486 RESID 82 (Y): HA 4.187 4.187 4.062 0.125 RESID 82 (Y): CA 61.503 61.503 61.618 -0.115 RESID 82 (Y): CB 38.623 38.623 38.520 0.103 RESID 82 (Y): H 7.608 7.608 8.176 -0.568 RESID 83 (R): N 119.379 119.379 118.432 0.947 RESID 83 (R): HA 3.671 3.671 3.808 -0.137 RESID 83 (R): CA 59.877 59.877 59.161 0.716 RESID 83 (R): CB 30.378 30.378 29.642 0.736 RESID 83 (R): H 8.596 8.596 8.265 0.331 RESID 84 (T): N 113.330 113.330 115.987 -2.657 RESID 84 (T): HA 3.946 3.946 4.084 -0.138 RESID 84 (T): CA 65.316 65.316 66.469 -1.153 RESID 84 (T): CB 69.273 69.273 68.580 0.693 RESID 84 (T): H 8.305 8.305 7.844 0.461 RESID 85 (R): N 121.457 121.457 122.041 -0.584 RESID 85 (R): HA 4.057 4.057 4.072 -0.015 RESID 85 (R): CA 58.905 58.905 59.380 -0.475 RESID 85 (R): CB 30.805 30.805 29.449 1.356 RESID 85 (R): H 7.949 7.949 8.370 -0.421 RESID 86 (V): N 117.232 117.232 120.156 -2.924 RESID 86 (V): HA 3.797 3.797 3.822 -0.025 RESID 86 (V): CA 64.264 64.264 65.507 -1.243 RESID 86 (V): CB 31.707 31.707 30.839 0.868 RESID 86 (V): H 7.962 7.962 7.990 -0.028 RESID 87 (L): N 120.870 120.870 122.182 -1.312 RESID 87 (L): HA 4.158 4.158 3.994 0.164 RESID 87 (L): CA 56.056 56.056 58.289 -2.233 RESID 87 (L): CB 41.733 41.733 41.184 0.549 RESID 87 (L): H 7.463 7.463 7.347 0.116 RESID 88 (K): N 118.925 118.925 118.449 0.476 RESID 88 (K): HA 4.168 4.168 4.174 -0.006 RESID 88 (K): CA 56.689 56.689 58.138 -1.449 RESID 88 (K): CB 32.122 32.122 32.748 -0.626 RESID 88 (K): H 7.602 7.602 7.917 -0.315 RESID 89 (I): N 120.845 120.845 119.290 1.555 RESID 89 (I): HA 4.049 4.049 3.888 0.161 RESID 89 (I): CA 61.867 61.867 62.853 -0.986 RESID 89 (I): CB 38.660 38.660 38.606 0.054 RESID 89 (I): H 7.882 7.882 7.945 -0.063 N HA C CA CB H RESID 3 (E): 0.300 0.143 ----- -0.311 0.234 -0.711 RESID 4 (Y): 3.187 0.496 ----- 0.382 0.649 0.032 RESID 5 (G): -0.534 ----- ----- -0.421 ----- -0.156 RESID 6 (T): 0.457 -0.342 ----- 0.015 -0.351 -0.246 RESID 7 (L): 0.389 0.231 ----- 0.290 -1.347 -0.626 RESID 8 (L): -2.570 -0.094 ----- -0.066 0.218 -0.201 RESID 9 (Q): 1.835 -0.085 ----- -0.411 0.886 0.180 RESID 10 (D): 1.692 -0.017 ----- 0.317 -0.356 0.521 RESID 11 (L): 1.853 -0.346 ----- 0.453 2.056 0.987 RESID 12 (T): -3.034 -0.177 ----- 0.207 -0.086 0.068 RESID 13 (N): 1.497 0.029 ----- -1.058 0.016 -0.335 RESID 14 (N): 2.522 0.103 ----- 0.226 2.118 0.037 RESID 15 (I): -1.769 0.592 ----- 0.307 4.822 -0.191 RESID 16 (T): 1.111 -0.046 ----- 0.442 0.119 1.264 RESID 17 (L): -1.420 0.153 ----- -0.282 -0.263 -0.191 RESID 18 (E): 0.045 -0.006 ----- 0.434 -0.043 -0.202 RESID 19 (D): 0.844 -0.178 ----- -0.943 0.628 -0.680 RESID 20 (L): -0.053 -0.406 ----- -0.997 -0.474 0.011 RESID 21 (E): -0.861 0.010 ----- -0.265 0.122 -0.789 RESID 22 (Q): -1.514 -0.094 ----- 0.332 -0.022 -0.607 RESID 23 (L): 0.979 -0.084 ----- 0.073 -1.554 -0.120 RESID 24 (K): -3.369 0.047 ----- 1.051 -0.059 -0.078 RESID 25 (S): 0.775 -0.024 ----- 0.160 -0.039 -0.020 RESID 26 (A): -1.203 0.165 ----- -0.507 0.360 -0.216 RESID 27 (C): -1.812 0.309 ----- -0.617 2.123 -0.767 RESID 28 (K): -2.427 0.017 ----- -0.723 0.038 0.343 RESID 29 (E): 1.181 -0.074 ----- 0.118 -0.858 0.038 RESID 30 (D): -0.520 -0.148 ----- 0.367 -0.492 0.316 RESID 31 (I): -5.677 -0.279 ----- 0.457 -0.636 -0.714 RESID 32 (P): ----- -0.137 ----- 0.150 0.046 ----- RESID 33 (S): -0.278 0.223 ----- -1.240 -0.035 -0.106 RESID 34 (E): 1.251 0.106 ----- -0.836 -0.481 0.657 RESID 35 (K): 0.546 0.322 ----- -2.407 0.767 -0.111 RESID 36 (S): -0.935 -0.397 ----- 0.191 -0.059 -0.737 RESID 37 (E): -2.672 -0.072 ----- -0.706 0.277 0.313 RESID 38 (E): -0.213 -0.156 ----- 0.820 0.830 -0.422 RESID 39 (I): -2.474 -0.191 ----- -0.118 1.630 0.175 RESID 40 (T): -1.641 0.147 ----- -1.141 1.104 0.062 RESID 41 (T): -4.653 0.123 ----- -2.196 2.457 -0.283 RESID 42 (G): -1.969 ----- ----- 0.280 ----- 0.328 RESID 43 (S): -3.531 0.038 ----- -0.378 -0.701 -0.060 RESID 44 (A): -0.896 0.019 ----- -0.400 1.303 -0.364 RESID 45 (W): 2.640 -0.187 ----- 1.123 -1.753 0.243 RESID 46 (F): -2.191 0.293 ----- -0.376 -0.192 0.321 RESID 47 (S): -2.471 0.388 ----- -0.179 -0.420 -0.623 RESID 48 (F): 0.170 0.043 ----- 0.872 0.060 0.140 RESID 49 (L): 0.540 0.307 ----- 0.370 0.359 -0.226 RESID 50 (E): 2.826 0.407 ----- 0.458 1.376 0.114 RESID 51 (S): 2.827 -0.109 ----- 0.235 -0.809 0.649 RESID 52 (H): -0.061 -0.172 ----- 2.655 -2.939 -0.261 RESID 53 (N): -5.653 -0.149 ----- 1.162 -0.720 -0.900 RESID 54 (K): -5.493 -0.066 ----- -1.214 0.249 0.431 RESID 55 (L): 0.288 0.148 ----- 0.468 2.733 -0.360 RESID 56 (D): -6.045 -0.250 ----- -1.007 -0.157 -0.403 RESID 57 (K): -3.827 -0.722 ----- -0.344 -0.840 -0.643 RESID 58 (D): 2.208 0.590 ----- -0.413 1.853 0.201 RESID 59 (N): 0.543 0.143 ----- -0.501 -0.072 -0.409 RESID 60 (L): 4.500 -0.568 ----- -2.192 -0.605 0.735 RESID 61 (S): -3.664 0.033 ----- 0.483 0.587 -0.212 RESID 62 (Y): 2.062 0.024 ----- 1.187 0.281 0.609 RESID 63 (I): -4.840 -0.207 ----- 0.972 -0.820 -0.199 RESID 64 (E): -0.904 -0.419 ----- 0.715 0.585 -0.568 RESID 65 (H): -1.316 0.002 ----- -0.251 -1.028 -0.179 RESID 66 (I): -0.747 -0.002 ----- -1.865 -1.206 0.495 RESID 67 (F): 5.453 0.355 ----- -3.349 -1.019 0.651 RESID 68 (E): 0.534 0.028 ----- 1.012 -0.275 0.558 RESID 69 (I): 3.454 0.124 ----- 1.290 -0.358 0.623 RESID 70 (S): -1.312 0.114 ----- 0.541 -1.107 -0.007 RESID 71 (R): -10.691 -0.392 ----- 0.593 -1.332 -0.949 RESID 72 (R): -5.730 0.249 ----- -4.195 -1.976 -0.347 RESID 73 (P): ----- -0.103 ----- 0.124 -0.639 ----- RESID 74 (D): -0.715 -0.273 ----- -1.226 -1.875 0.543 RESID 75 (L): 0.990 -0.013 ----- -0.949 -2.658 -0.309 RESID 76 (L): -1.529 0.109 ----- -0.000 1.028 0.291 RESID 77 (T): -1.298 -0.025 ----- -0.225 0.343 0.378 RESID 78 (M): 0.561 -0.013 ----- 2.427 1.846 -0.601 RESID 79 (V): 0.240 -0.030 ----- 0.404 0.593 0.178 RESID 80 (V): 0.326 -0.086 ----- -0.134 0.389 -0.073 RESID 81 (D): 1.629 0.031 ----- 0.056 -0.458 0.116 RESID 82 (Y): -0.486 0.125 ----- -0.115 0.103 -0.568 RESID 83 (R): 0.947 -0.137 ----- 0.716 0.736 0.331 RESID 84 (T): -2.657 -0.138 ----- -1.153 0.693 0.461 RESID 85 (R): -0.584 -0.015 ----- -0.475 1.356 -0.421 RESID 86 (V): -2.924 -0.025 ----- -1.243 0.868 -0.028 RESID 87 (L): -1.312 0.164 ----- -2.233 0.549 0.116 RESID 88 (K): 0.476 -0.006 ----- -1.449 -0.626 -0.315 RESID 89 (I): 1.555 0.161 ----- -0.986 0.054 -0.063 DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 86 Average Difference: 0.664 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 86 Average Difference: 0.004 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 88 Average Difference: 0.200 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 86 Average Difference: -0.096 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 86 Average Difference: 0.049 +/- 0.449 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.615 -0.231 RESID 2 (A): HA 4.199 4.199 4.189 0.010 RESID 2 (A): CA 54.652 54.652 55.023 -0.371 RESID 2 (A): CB 18.385 18.385 17.920 0.465 RESID 2 (A): H 8.326 8.326 8.455 -0.129 RESID 3 (E): N 118.800 118.800 118.315 0.485 RESID 3 (E): HA 4.198 4.198 4.080 0.118 RESID 3 (E): CA 59.404 59.404 59.475 -0.071 RESID 3 (E): CB 29.556 29.556 29.361 0.195 RESID 3 (E): H 8.411 8.411 9.069 -0.658 RESID 4 (Y): N 123.838 123.838 120.832 3.006 RESID 4 (Y): HA 4.004 4.004 3.609 0.395 RESID 4 (Y): CA 60.632 60.632 60.003 0.629 RESID 4 (Y): CB 38.402 38.402 37.755 0.647 RESID 4 (Y): H 8.448 8.448 8.383 0.065 RESID 5 (G): N 105.816 105.816 106.133 -0.317 RESID 5 (G): CA 47.142 47.142 47.444 -0.302 RESID 5 (G): H 8.250 8.250 8.502 -0.252 RESID 6 (T): N 119.523 119.523 119.335 0.188 RESID 6 (T): HA 3.802 3.802 3.931 -0.129 RESID 6 (T): CA 66.449 66.449 65.930 0.520 RESID 6 (T): CB 68.391 68.391 68.813 -0.422 RESID 6 (T): H 7.868 7.868 7.873 -0.005 RESID 7 (L): N 123.502 123.502 123.427 0.075 RESID 7 (L): HA 4.239 4.239 3.937 0.302 RESID 7 (L): CA 58.225 58.225 57.877 0.348 RESID 7 (L): CB 39.753 39.753 41.049 -1.296 RESID 7 (L): H 7.594 7.594 8.152 -0.558 RESID 8 (L): N 115.222 115.222 117.760 -2.538 RESID 8 (L): HA 3.273 3.273 3.355 -0.082 RESID 8 (L): CA 58.134 58.134 58.522 -0.388 RESID 8 (L): CB 40.136 40.136 40.022 0.114 RESID 8 (L): H 7.654 7.654 7.747 -0.093 RESID 9 (Q): N 120.743 120.743 118.766 1.977 RESID 9 (Q): HA 3.879 3.879 3.948 -0.069 RESID 9 (Q): CA 58.776 58.776 59.190 -0.413 RESID 9 (Q): CB 28.928 28.928 28.087 0.841 RESID 9 (Q): H 7.688 7.688 7.492 0.196 RESID 10 (D): N 122.554 122.554 120.666 1.888 RESID 10 (D): HA 4.333 4.333 4.352 -0.019 RESID 10 (D): CA 57.677 57.677 57.635 0.042 RESID 10 (D): CB 39.937 39.937 40.621 -0.684 RESID 10 (D): H 8.656 8.656 8.193 0.463 RESID 11 (L): N 119.408 119.408 117.774 1.634 RESID 11 (L): HA 3.886 3.886 4.184 -0.298 RESID 11 (L): CA 58.485 58.485 58.102 0.383 RESID 11 (L): CB 43.253 43.253 41.008 2.245 RESID 11 (L): H 8.805 8.805 7.870 0.935 RESID 12 (T): N 113.945 113.945 115.036 -1.091 RESID 12 (T): HA 3.875 3.875 4.058 -0.183 RESID 12 (T): CA 67.829 67.829 65.924 1.905 RESID 12 (T): CB 68.521 68.521 68.207 0.314 RESID 12 (T): H 8.305 8.305 8.116 0.189 RESID 13 (N): N 119.138 119.138 116.849 2.289 RESID 13 (N): HA 4.590 4.590 4.581 0.009 RESID 13 (N): CA 54.650 54.650 55.362 -0.712 RESID 13 (N): CB 38.263 38.263 38.423 -0.160 RESID 13 (N): H 8.180 8.180 8.288 -0.108 RESID 14 (N): N 117.905 117.905 116.084 1.821 RESID 14 (N): HA 4.826 4.826 4.695 0.131 RESID 14 (N): CA 53.358 53.358 53.283 0.075 RESID 14 (N): CB 41.458 41.458 39.528 1.930 RESID 14 (N): H 7.778 7.778 7.572 0.206 RESID 15 (I): N 120.690 120.690 119.904 0.786 RESID 15 (I): HA 4.711 4.711 4.130 0.581 RESID 15 (I): CA 60.877 60.877 60.403 0.474 RESID 15 (I): CB 41.344 41.344 37.178 4.166 RESID 15 (I): H 7.234 7.234 7.468 -0.234 RESID 16 (T): N 120.066 120.066 118.620 1.446 RESID 16 (T): HA 4.536 4.536 4.540 -0.004 RESID 16 (T): CA 60.804 60.804 60.103 0.701 RESID 16 (T): CB 71.263 71.263 71.744 -0.481 RESID 16 (T): H 9.188 9.188 7.620 1.568 RESID 17 (L): N 121.043 121.043 124.448 -3.405 RESID 17 (L): HA 3.996 3.996 3.905 0.091 RESID 17 (L): CA 58.693 58.693 58.840 -0.147 RESID 17 (L): CB 41.327 41.327 41.792 -0.465 RESID 17 (L): H 8.662 8.662 8.998 -0.336 RESID 18 (E): N 118.968 118.968 118.236 0.732 RESID 18 (E): HA 3.947 3.947 3.952 -0.005 RESID 18 (E): CA 59.986 59.986 59.730 0.256 RESID 18 (E): CB 29.148 29.148 29.131 0.017 RESID 18 (E): H 8.374 8.374 8.580 -0.206 RESID 19 (D): N 121.542 121.542 121.139 0.403 RESID 19 (D): HA 4.143 4.143 4.348 -0.205 RESID 19 (D): CA 56.591 56.591 57.242 -0.651 RESID 19 (D): CB 41.312 41.312 40.388 0.924 RESID 19 (D): H 7.857 7.857 8.514 -0.657 RESID 20 (L): N 120.904 120.904 120.987 -0.083 RESID 20 (L): HA 3.417 3.417 3.812 -0.395 RESID 20 (L): CA 56.914 56.914 58.220 -1.306 RESID 20 (L): CB 41.102 41.102 41.739 -0.637 RESID 20 (L): H 8.412 8.412 8.245 0.167 RESID 21 (E): N 117.187 117.187 118.628 -1.441 RESID 21 (E): HA 3.798 3.798 3.739 0.059 RESID 21 (E): CA 59.271 59.271 59.601 -0.330 RESID 21 (E): CB 28.917 28.917 29.129 -0.212 RESID 21 (E): H 7.462 7.462 8.009 -0.547 RESID 22 (Q): N 118.617 118.617 120.357 -1.740 RESID 22 (Q): HA 4.019 4.019 4.051 -0.032 RESID 22 (Q): CA 58.587 58.587 58.795 -0.208 RESID 22 (Q): CB 28.235 28.235 28.617 -0.382 RESID 22 (Q): H 7.135 7.135 7.969 -0.834 RESID 23 (L): N 121.325 121.325 120.529 0.796 RESID 23 (L): HA 3.705 3.705 3.890 -0.185 RESID 23 (L): CA 57.785 57.785 57.476 0.309 RESID 23 (L): CB 39.620 39.620 41.362 -1.742 RESID 23 (L): H 7.833 7.833 7.819 0.014 RESID 24 (K): N 116.045 116.045 118.811 -2.766 RESID 24 (K): HA 3.650 3.650 3.556 0.094 RESID 24 (K): CA 60.545 60.545 59.609 0.936 RESID 24 (K): CB 31.812 31.812 32.000 -0.188 RESID 24 (K): H 8.307 8.307 8.290 0.017 RESID 25 (S): N 116.071 116.071 115.317 0.754 RESID 25 (S): HA 4.111 4.111 4.081 0.030 RESID 25 (S): CA 61.557 61.557 61.792 -0.235 RESID 25 (S): CB 62.565 62.565 62.830 -0.265 RESID 25 (S): H 7.781 7.781 7.805 -0.024 RESID 26 (A): N 123.448 123.448 124.616 -1.168 RESID 26 (A): HA 4.175 4.175 4.009 0.166 RESID 26 (A): CA 54.249 54.249 54.776 -0.527 RESID 26 (A): CB 18.713 18.713 18.331 0.382 RESID 26 (A): H 7.735 7.735 8.001 -0.266 RESID 27 (C): N 113.480 113.480 115.122 -1.642 RESID 27 (C): HA 4.631 4.631 4.367 0.264 RESID 27 (C): CA 59.381 59.381 59.789 -0.408 RESID 27 (C): CB 28.634 28.634 26.356 2.278 RESID 27 (C): H 7.390 7.390 8.182 -0.792 RESID 28 (K): N 118.354 118.354 121.079 -2.725 RESID 28 (K): HA 3.945 3.945 3.990 -0.045 RESID 28 (K): CA 58.420 58.420 59.298 -0.879 RESID 28 (K): CB 31.547 31.547 31.561 -0.014 RESID 28 (K): H 7.634 7.634 7.356 0.278 RESID 29 (E): N 118.875 118.875 118.158 0.717 RESID 29 (E): HA 4.157 4.157 4.199 -0.042 RESID 29 (E): CA 58.240 58.240 58.329 -0.089 RESID 29 (E): CB 28.864 28.864 29.621 -0.757 RESID 29 (E): H 8.552 8.552 8.472 0.080 RESID 30 (D): N 117.610 117.610 118.113 -0.503 RESID 30 (D): HA 4.588 4.588 4.721 -0.133 RESID 30 (D): CA 55.883 55.883 55.627 0.256 RESID 30 (D): CB 41.527 41.527 42.047 -0.520 RESID 30 (D): H 7.962 7.962 7.611 0.351 RESID 31 (I): N 116.930 116.930 122.231 -5.301 RESID 31 (I): HA 4.367 4.367 4.732 -0.365 RESID 31 (I): CA 58.033 58.033 57.330 0.703 RESID 31 (I): CB 38.769 38.769 40.239 -1.470 RESID 31 (I): H 7.317 7.317 8.407 -1.090 RESID 32 (P): HA 4.461 4.461 4.654 -0.193 RESID 32 (P): CA 62.845 62.845 62.724 0.121 RESID 32 (P): CB 32.514 32.514 32.632 -0.118 RESID 33 (S): N 119.808 119.808 118.962 0.846 RESID 33 (S): HA 4.141 4.141 3.876 0.265 RESID 33 (S): CA 61.125 61.125 62.489 -1.363 RESID 33 (S): CB 63.000 63.000 63.224 -0.224 RESID 33 (S): H 8.778 8.778 8.922 -0.144 RESID 34 (E): N 120.906 120.906 120.087 0.819 RESID 34 (E): HA 4.205 4.205 4.087 0.118 RESID 34 (E): CA 58.700 58.700 59.346 -0.646 RESID 34 (E): CB 28.712 28.712 29.178 -0.466 RESID 34 (E): H 9.336 9.336 8.735 0.601 RESID 35 (K): N 117.698 117.698 116.847 0.851 RESID 35 (K): HA 4.347 4.347 4.012 0.335 RESID 35 (K): CA 55.460 55.460 57.522 -2.062 RESID 35 (K): CB 32.257 32.257 31.655 0.602 RESID 35 (K): H 7.659 7.659 7.766 -0.107 RESID 36 (S): N 114.472 114.472 115.724 -1.252 RESID 36 (S): HA 3.652 3.652 3.971 -0.319 RESID 36 (S): CA 61.450 61.450 61.258 0.192 RESID 36 (S): CB 62.820 62.820 62.830 -0.010 RESID 36 (S): H 7.732 7.732 8.462 -0.730 RESID 37 (E): N 118.258 118.258 120.111 -1.853 RESID 37 (E): HA 3.970 3.970 3.944 0.026 RESID 37 (E): CA 58.113 58.113 59.105 -0.992 RESID 37 (E): CB 29.544 29.544 29.486 0.058 RESID 37 (E): H 8.187 8.187 7.685 0.502 RESID 38 (E): N 115.652 115.652 115.485 0.167 RESID 38 (E): HA 4.196 4.196 4.194 0.002 RESID 38 (E): CA 56.494 56.494 56.697 -0.203 RESID 38 (E): CB 30.102 30.102 29.419 0.683 RESID 38 (E): H 7.472 7.472 7.746 -0.274 RESID 39 (I): N 121.367 121.367 122.968 -1.601 RESID 39 (I): HA 3.985 3.985 4.116 -0.131 RESID 39 (I): CA 60.919 60.919 61.185 -0.266 RESID 39 (I): CB 37.404 37.404 35.867 1.537 RESID 39 (I): H 7.504 7.504 7.187 0.317 RESID 40 (T): N 115.102 115.102 117.233 -2.131 RESID 40 (T): HA 4.459 4.459 4.316 0.143 RESID 40 (T): CA 61.169 61.169 62.437 -1.268 RESID 40 (T): CB 69.913 69.913 68.931 0.982 RESID 40 (T): H 8.173 8.173 8.078 0.095 RESID 41 (T): N 108.664 108.664 113.837 -5.173 RESID 41 (T): HA 4.602 4.602 4.545 0.057 RESID 41 (T): CA 59.116 59.116 60.825 -1.710 RESID 41 (T): CB 73.442 73.442 70.807 2.635 RESID 41 (T): H 7.104 7.104 7.356 -0.252 RESID 42 (G): N 109.200 109.200 112.466 -3.266 RESID 42 (G): CA 47.511 47.511 47.317 0.194 RESID 42 (G): H 9.196 9.196 9.021 0.175 RESID 43 (S): N 114.564 114.564 117.828 -3.264 RESID 43 (S): HA 4.360 4.360 4.358 0.002 RESID 43 (S): CA 61.523 61.523 61.580 -0.057 RESID 43 (S): CB 62.448 62.448 63.118 -0.670 RESID 43 (S): H 8.208 8.208 8.375 -0.167 RESID 44 (A): N 123.757 123.757 124.194 -0.437 RESID 44 (A): HA 4.281 4.281 4.179 0.102 RESID 44 (A): CA 54.526 54.526 54.764 -0.237 RESID 44 (A): CB 19.333 19.333 18.326 1.007 RESID 44 (A): H 7.964 7.964 7.953 0.011 RESID 45 (W): N 122.904 122.904 120.559 2.345 RESID 45 (W): HA 4.228 4.228 4.407 -0.179 RESID 45 (W): CA 61.630 61.630 60.356 1.274 RESID 45 (W): CB 27.524 27.524 29.216 -1.692 RESID 45 (W): H 8.001 8.001 7.714 0.287 RESID 46 (F): N 116.699 116.699 118.161 -1.462 RESID 46 (F): HA 3.886 3.886 3.587 0.299 RESID 46 (F): CA 61.692 61.692 62.067 -0.375 RESID 46 (F): CB 37.845 37.845 38.022 -0.177 RESID 46 (F): H 8.250 8.250 8.030 0.220 RESID 47 (S): N 113.740 113.740 115.676 -1.936 RESID 47 (S): HA 4.419 4.419 4.439 -0.020 RESID 47 (S): CA 61.723 61.723 61.556 0.167 RESID 47 (S): CB 62.769 62.769 62.692 0.077 RESID 47 (S): H 8.331 8.331 8.768 -0.437 RESID 48 (F): N 124.310 124.310 124.320 -0.010 RESID 48 (F): HA 4.252 4.252 4.185 0.067 RESID 48 (F): CA 61.787 61.787 60.905 0.882 RESID 48 (F): CB 38.931 38.931 38.716 0.215 RESID 48 (F): H 8.175 8.175 7.935 0.240 RESID 49 (L): N 120.565 120.565 120.304 0.261 RESID 49 (L): HA 3.522 3.522 3.206 0.316 RESID 49 (L): CA 58.233 58.233 58.008 0.225 RESID 49 (L): CB 41.525 41.525 41.257 0.268 RESID 49 (L): H 8.212 8.212 8.465 -0.253 RESID 50 (E): N 120.639 120.639 117.663 2.976 RESID 50 (E): HA 4.576 4.576 4.182 0.394 RESID 50 (E): CA 59.176 59.176 58.820 0.356 RESID 50 (E): CB 30.624 30.624 29.476 1.148 RESID 50 (E): H 8.702 8.702 8.462 0.240 RESID 51 (S): N 116.044 116.044 112.963 3.081 RESID 51 (S): HA 4.178 4.178 4.275 -0.097 RESID 51 (S): CA 60.575 60.575 60.472 0.103 RESID 51 (S): CB 62.881 62.881 63.593 -0.712 RESID 51 (S): H 8.272 8.272 7.600 0.672 RESID 52 (H): N 118.134 118.134 118.266 -0.132 RESID 52 (H): HA 4.404 4.404 4.581 -0.177 RESID 52 (H): CA 56.417 56.417 53.815 2.603 RESID 52 (H): CB 28.420 28.420 31.147 -2.727 RESID 52 (H): H 7.217 7.217 7.380 -0.163 RESID 53 (N): N 113.597 113.597 118.859 -5.262 RESID 53 (N): HA 4.510 4.510 4.675 -0.165 RESID 53 (N): CA 54.805 54.805 53.612 1.192 RESID 53 (N): CB 36.763 36.763 37.511 -0.748 RESID 53 (N): H 7.893 7.893 8.771 -0.878 RESID 54 (K): N 113.123 113.123 118.081 -4.958 RESID 54 (K): HA 4.235 4.235 4.371 -0.136 RESID 54 (K): CA 54.263 54.263 54.732 -0.469 RESID 54 (K): CB 33.545 33.545 33.264 0.281 RESID 54 (K): H 8.082 8.082 7.537 0.545 RESID 55 (L): N 120.215 120.215 120.321 -0.106 RESID 55 (L): HA 4.655 4.655 4.476 0.179 RESID 55 (L): CA 55.267 55.267 54.866 0.401 RESID 55 (L): CB 46.377 46.377 43.981 2.396 RESID 55 (L): H 6.882 6.882 7.338 -0.456 RESID 56 (D): N 120.831 120.831 127.758 -6.927 RESID 56 (D): HA 4.392 4.392 4.659 -0.267 RESID 56 (D): CA 53.666 53.666 54.903 -1.237 RESID 56 (D): CB 42.315 42.315 42.910 -0.595 RESID 56 (D): H 8.078 8.078 8.558 -0.480 RESID 57 (K): N 115.203 115.203 120.303 -5.100 RESID 57 (K): HA 3.365 3.365 4.269 -0.904 RESID 57 (K): CA 58.652 58.652 58.455 0.197 RESID 57 (K): CB 31.318 31.318 31.849 -0.530 RESID 57 (K): H 7.958 7.958 8.646 -0.688 RESID 58 (D): N 118.074 118.074 115.055 3.019 RESID 58 (D): HA 4.957 4.957 4.320 0.637 RESID 58 (D): CA 54.283 54.283 54.753 -0.470 RESID 58 (D): CB 43.059 43.059 42.026 1.033 RESID 58 (D): H 8.336 8.336 7.965 0.371 RESID 59 (N): N 119.835 119.835 118.046 1.789 RESID 59 (N): HA 4.960 4.960 4.569 0.391 RESID 59 (N): CA 52.729 52.729 53.385 -0.656 RESID 59 (N): CB 38.877 38.877 39.186 -0.309 RESID 59 (N): H 7.850 7.850 7.869 -0.019 RESID 60 (L): N 125.541 125.541 120.190 5.351 RESID 60 (L): HA 4.560 4.560 5.208 -0.648 RESID 60 (L): CA 54.248 54.248 55.955 -1.707 RESID 60 (L): CB 42.190 42.190 42.432 -0.242 RESID 60 (L): H 8.995 8.995 8.605 0.390 RESID 61 (S): N 114.344 114.344 118.527 -4.183 RESID 61 (S): HA 4.159 4.159 4.223 -0.064 RESID 61 (S): CA 62.002 62.002 62.607 -0.605 RESID 61 (S): CB 62.987 62.987 62.590 0.397 RESID 61 (S): H 7.880 7.880 8.328 -0.448 RESID 62 (Y): N 125.087 125.087 121.897 3.190 RESID 62 (Y): HA 4.299 4.299 4.245 0.054 RESID 62 (Y): CA 62.205 62.205 61.948 0.257 RESID 62 (Y): CB 38.925 38.925 38.728 0.197 RESID 62 (Y): H 8.765 8.765 7.744 1.021 RESID 63 (I): N 111.338 111.338 115.928 -4.590 RESID 63 (I): HA 3.642 3.642 3.814 -0.172 RESID 63 (I): CA 65.118 65.118 64.079 1.039 RESID 63 (I): CB 37.383 37.383 38.166 -0.783 RESID 63 (I): H 7.631 7.631 7.455 0.176 RESID 64 (E): N 121.049 121.049 121.941 -0.892 RESID 64 (E): HA 3.725 3.725 4.111 -0.386 RESID 64 (E): CA 60.895 60.895 60.189 0.706 RESID 64 (E): CB 30.238 30.238 29.604 0.634 RESID 64 (E): H 7.987 7.987 8.601 -0.614 RESID 65 (H): N 117.657 117.657 119.073 -1.416 RESID 65 (H): HA 4.438 4.438 4.286 0.152 RESID 65 (H): CA 59.022 59.022 59.581 -0.559 RESID 65 (H): CB 28.587 28.587 29.594 -1.007 RESID 65 (H): H 7.513 7.513 7.717 -0.204 RESID 66 (I): N 118.281 118.281 119.015 -0.734 RESID 66 (I): HA 3.427 3.427 3.465 -0.038 RESID 66 (I): CA 61.738 61.738 63.451 -1.713 RESID 66 (I): CB 35.086 35.086 36.186 -1.100 RESID 66 (I): H 7.924 7.924 7.405 0.519 RESID 67 (F): N 121.084 121.084 117.007 4.077 RESID 67 (F): HA 4.466 4.466 4.159 0.307 RESID 67 (F): CA 57.682 57.682 61.111 -3.429 RESID 67 (F): CB 36.678 36.678 37.535 -0.857 RESID 67 (F): H 8.737 8.737 8.017 0.720 RESID 68 (E): N 120.739 120.739 119.671 1.068 RESID 68 (E): HA 4.086 4.086 4.046 0.040 RESID 68 (E): CA 60.100 60.100 58.906 1.194 RESID 68 (E): CB 29.735 29.735 29.458 0.277 RESID 68 (E): H 8.228 8.228 7.417 0.811 RESID 69 (I): N 117.535 117.535 114.398 3.137 RESID 69 (I): HA 4.040 4.040 3.812 0.228 RESID 69 (I): CA 64.231 64.231 63.273 0.958 RESID 69 (I): CB 37.627 37.627 37.848 -0.221 RESID 69 (I): H 8.393 8.393 7.887 0.506 RESID 70 (S): N 115.058 115.058 116.349 -1.291 RESID 70 (S): HA 4.419 4.419 4.390 0.029 RESID 70 (S): CA 58.502 58.502 57.951 0.551 RESID 70 (S): CB 63.029 63.029 64.368 -1.339 RESID 70 (S): H 7.857 7.857 7.808 0.049 RESID 71 (R): N 115.621 115.621 124.129 -8.508 RESID 71 (R): HA 3.902 3.902 4.243 -0.341 RESID 71 (R): CA 56.452 56.452 56.276 0.175 RESID 71 (R): CB 26.350 26.350 27.712 -1.362 RESID 71 (R): H 7.753 7.753 8.672 -0.919 RESID 72 (R): N 115.226 115.226 119.041 -3.815 RESID 72 (R): HA 5.074 5.074 4.941 0.133 RESID 72 (R): CA 49.613 49.613 54.143 -4.530 RESID 72 (R): CB 28.562 28.562 31.095 -2.533 RESID 72 (R): H 8.006 8.006 8.440 -0.434 RESID 73 (P): HA 4.337 4.337 4.540 -0.203 RESID 73 (P): CA 64.698 64.698 64.832 -0.134 RESID 73 (P): CB 31.329 31.329 31.957 -0.628 RESID 74 (D): N 118.600 118.600 119.499 -0.899 RESID 74 (D): HA 4.180 4.180 4.439 -0.259 RESID 74 (D): CA 55.990 55.990 57.416 -1.426 RESID 74 (D): CB 38.035 38.035 39.918 -1.883 RESID 74 (D): H 9.152 9.152 8.776 0.376 RESID 75 (L): N 120.762 120.762 119.838 0.924 RESID 75 (L): HA 3.907 3.907 3.960 -0.053 RESID 75 (L): CA 56.362 56.362 57.205 -0.843 RESID 75 (L): CB 38.639 38.639 41.267 -2.628 RESID 75 (L): H 7.044 7.044 7.310 -0.266 RESID 76 (L): N 118.917 118.917 120.567 -1.650 RESID 76 (L): HA 4.118 4.118 3.981 0.137 RESID 76 (L): CA 58.853 58.853 58.906 -0.052 RESID 76 (L): CB 42.606 42.606 41.493 1.113 RESID 76 (L): H 7.850 7.850 8.115 -0.265 RESID 77 (T): N 114.574 114.574 115.732 -1.158 RESID 77 (T): HA 3.830 3.830 3.881 -0.051 RESID 77 (T): CA 66.882 66.882 67.011 -0.129 RESID 77 (T): CB 68.991 68.991 68.511 0.480 RESID 77 (T): H 8.287 8.287 8.334 -0.047 RESID 78 (M): N 118.873 118.873 118.592 0.281 RESID 78 (M): HA 4.155 4.155 4.246 -0.091 RESID 78 (M): CA 59.838 59.838 58.212 1.626 RESID 78 (M): CB 32.697 32.697 31.309 1.388 RESID 78 (M): H 7.032 7.032 7.731 -0.699 RESID 79 (V): N 120.046 120.046 119.875 0.171 RESID 79 (V): HA 3.721 3.721 3.816 -0.095 RESID 79 (V): CA 66.981 66.981 66.308 0.673 RESID 79 (V): CB 32.032 32.032 31.108 0.924 RESID 79 (V): H 7.633 7.633 7.495 0.138 RESID 80 (V): N 121.510 121.510 121.429 0.081 RESID 80 (V): HA 3.541 3.541 3.768 -0.227 RESID 80 (V): CA 67.105 67.105 66.468 0.638 RESID 80 (V): CB 31.847 31.847 30.887 0.960 RESID 80 (V): H 8.601 8.601 8.654 -0.053 RESID 81 (D): N 121.760 121.760 119.998 1.762 RESID 81 (D): HA 4.353 4.353 4.340 0.013 RESID 81 (D): CA 57.676 57.676 57.311 0.365 RESID 81 (D): CB 40.571 40.571 40.967 -0.396 RESID 81 (D): H 8.677 8.677 8.614 0.063 RESID 82 (Y): N 121.025 121.025 120.574 0.451 RESID 82 (Y): HA 4.187 4.187 4.099 0.088 RESID 82 (Y): CA 61.503 61.503 61.642 -0.139 RESID 82 (Y): CB 38.623 38.623 38.516 0.107 RESID 82 (Y): H 7.608 7.608 8.014 -0.406 RESID 83 (R): N 119.379 119.379 118.919 0.460 RESID 83 (R): HA 3.671 3.671 3.724 -0.053 RESID 83 (R): CA 59.877 59.877 59.634 0.243 RESID 83 (R): CB 30.378 30.378 29.797 0.581 RESID 83 (R): H 8.596 8.596 8.221 0.375 RESID 84 (T): N 113.330 113.330 116.026 -2.696 RESID 84 (T): HA 3.946 3.946 3.994 -0.048 RESID 84 (T): CA 65.316 65.316 66.936 -1.620 RESID 84 (T): CB 69.273 69.273 68.737 0.536 RESID 84 (T): H 8.305 8.305 7.906 0.399 RESID 85 (R): N 121.457 121.457 121.726 -0.269 RESID 85 (R): HA 4.057 4.057 4.008 0.049 RESID 85 (R): CA 58.905 58.905 59.401 -0.496 RESID 85 (R): CB 30.805 30.805 29.309 1.496 RESID 85 (R): H 7.949 7.949 8.331 -0.382 RESID 86 (V): N 117.232 117.232 120.103 -2.871 RESID 86 (V): HA 3.797 3.797 3.757 0.040 RESID 86 (V): CA 64.264 64.264 65.979 -1.715 RESID 86 (V): CB 31.707 31.707 31.358 0.349 RESID 86 (V): H 7.962 7.962 8.079 -0.117 RESID 87 (L): N 120.870 120.870 122.157 -1.287 RESID 87 (L): HA 4.158 4.158 4.058 0.100 RESID 87 (L): CA 56.056 56.056 58.062 -2.006 RESID 87 (L): CB 41.733 41.733 40.987 0.746 RESID 87 (L): H 7.463 7.463 7.438 0.025 RESID 88 (K): N 118.925 118.925 119.172 -0.247 RESID 88 (K): HA 4.168 4.168 4.139 0.029 RESID 88 (K): CA 56.689 56.689 58.176 -1.488 RESID 88 (K): CB 32.122 32.122 32.705 -0.583 RESID 88 (K): H 7.602 7.602 7.845 -0.243 RESID 89 (I): N 120.845 120.845 119.055 1.790 RESID 89 (I): HA 4.049 4.049 3.897 0.152 RESID 89 (I): CA 61.867 61.867 62.869 -1.002 RESID 89 (I): CB 38.660 38.660 38.630 0.030 RESID 89 (I): H 7.882 7.882 7.798 0.084 N HA C CA CB H RESID 3 (E): 0.485 0.118 ----- -0.071 0.195 -0.658 RESID 4 (Y): 3.006 0.395 ----- 0.629 0.647 0.065 RESID 5 (G): -0.317 ----- ----- -0.302 ----- -0.252 RESID 6 (T): 0.188 -0.129 ----- 0.520 -0.422 -0.005 RESID 7 (L): 0.075 0.302 ----- 0.348 -1.296 -0.558 RESID 8 (L): -2.538 -0.082 ----- -0.388 0.114 -0.093 RESID 9 (Q): 1.977 -0.069 ----- -0.413 0.841 0.196 RESID 10 (D): 1.888 -0.019 ----- 0.042 -0.684 0.463 RESID 11 (L): 1.634 -0.298 ----- 0.383 2.245 0.935 RESID 12 (T): -1.091 -0.183 ----- 1.905 0.314 0.189 RESID 13 (N): 2.289 0.009 ----- -0.712 -0.160 -0.108 RESID 14 (N): 1.821 0.131 ----- 0.075 1.930 0.206 RESID 15 (I): 0.786 0.581 ----- 0.474 4.166 -0.234 RESID 16 (T): 1.446 -0.004 ----- 0.701 -0.481 1.568 RESID 17 (L): -3.405 0.091 ----- -0.147 -0.465 -0.336 RESID 18 (E): 0.732 -0.005 ----- 0.256 0.017 -0.206 RESID 19 (D): 0.403 -0.205 ----- -0.651 0.924 -0.657 RESID 20 (L): -0.083 -0.395 ----- -1.306 -0.637 0.167 RESID 21 (E): -1.441 0.059 ----- -0.330 -0.212 -0.547 RESID 22 (Q): -1.740 -0.032 ----- -0.208 -0.382 -0.834 RESID 23 (L): 0.796 -0.185 ----- 0.309 -1.742 0.014 RESID 24 (K): -2.766 0.094 ----- 0.936 -0.188 0.017 RESID 25 (S): 0.754 0.030 ----- -0.235 -0.265 -0.024 RESID 26 (A): -1.168 0.166 ----- -0.527 0.382 -0.266 RESID 27 (C): -1.642 0.264 ----- -0.408 2.278 -0.792 RESID 28 (K): -2.725 -0.045 ----- -0.879 -0.014 0.278 RESID 29 (E): 0.717 -0.042 ----- -0.089 -0.757 0.080 RESID 30 (D): -0.503 -0.133 ----- 0.256 -0.520 0.351 RESID 31 (I): -5.301 -0.365 ----- 0.703 -1.470 -1.090 RESID 32 (P): ----- -0.193 ----- 0.121 -0.118 ----- RESID 33 (S): 0.846 0.265 ----- -1.363 -0.224 -0.144 RESID 34 (E): 0.819 0.118 ----- -0.646 -0.466 0.601 RESID 35 (K): 0.851 0.335 ----- -2.062 0.602 -0.107 RESID 36 (S): -1.252 -0.319 ----- 0.192 -0.010 -0.730 RESID 37 (E): -1.853 0.026 ----- -0.992 0.058 0.502 RESID 38 (E): 0.167 0.002 ----- -0.203 0.683 -0.274 RESID 39 (I): -1.601 -0.131 ----- -0.266 1.537 0.317 RESID 40 (T): -2.131 0.143 ----- -1.268 0.982 0.095 RESID 41 (T): -5.173 0.057 ----- -1.710 2.635 -0.252 RESID 42 (G): -3.266 ----- ----- 0.194 ----- 0.175 RESID 43 (S): -3.264 0.002 ----- -0.057 -0.670 -0.167 RESID 44 (A): -0.437 0.102 ----- -0.237 1.007 0.011 RESID 45 (W): 2.345 -0.179 ----- 1.274 -1.692 0.287 RESID 46 (F): -1.462 0.299 ----- -0.375 -0.177 0.220 RESID 47 (S): -1.936 -0.020 ----- 0.167 0.077 -0.437 RESID 48 (F): -0.010 0.067 ----- 0.882 0.215 0.240 RESID 49 (L): 0.261 0.316 ----- 0.225 0.268 -0.253 RESID 50 (E): 2.976 0.394 ----- 0.356 1.148 0.240 RESID 51 (S): 3.081 -0.097 ----- 0.103 -0.712 0.672 RESID 52 (H): -0.132 -0.177 ----- 2.603 -2.727 -0.163 RESID 53 (N): -5.262 -0.165 ----- 1.192 -0.748 -0.878 RESID 54 (K): -4.958 -0.136 ----- -0.469 0.281 0.545 RESID 55 (L): -0.106 0.179 ----- 0.401 2.396 -0.456 RESID 56 (D): -6.927 -0.267 ----- -1.237 -0.595 -0.480 RESID 57 (K): -5.100 -0.904 ----- 0.197 -0.530 -0.688 RESID 58 (D): 3.019 0.637 ----- -0.470 1.033 0.371 RESID 59 (N): 1.789 0.391 ----- -0.656 -0.309 -0.019 RESID 60 (L): 5.351 -0.648 ----- -1.707 -0.242 0.390 RESID 61 (S): -4.183 -0.064 ----- -0.605 0.397 -0.448 RESID 62 (Y): 3.190 0.054 ----- 0.257 0.197 1.021 RESID 63 (I): -4.590 -0.172 ----- 1.039 -0.783 0.176 RESID 64 (E): -0.892 -0.386 ----- 0.706 0.634 -0.614 RESID 65 (H): -1.416 0.152 ----- -0.559 -1.007 -0.204 RESID 66 (I): -0.734 -0.038 ----- -1.713 -1.100 0.519 RESID 67 (F): 4.077 0.307 ----- -3.429 -0.857 0.720 RESID 68 (E): 1.068 0.040 ----- 1.194 0.277 0.811 RESID 69 (I): 3.137 0.228 ----- 0.958 -0.221 0.506 RESID 70 (S): -1.291 0.029 ----- 0.551 -1.339 0.049 RESID 71 (R): -8.508 -0.341 ----- 0.175 -1.362 -0.919 RESID 72 (R): -3.815 0.133 ----- -4.530 -2.533 -0.434 RESID 73 (P): ----- -0.203 ----- -0.134 -0.628 ----- RESID 74 (D): -0.899 -0.259 ----- -1.426 -1.883 0.376 RESID 75 (L): 0.924 -0.053 ----- -0.843 -2.628 -0.266 RESID 76 (L): -1.650 0.137 ----- -0.052 1.113 -0.265 RESID 77 (T): -1.158 -0.051 ----- -0.129 0.480 -0.047 RESID 78 (M): 0.281 -0.091 ----- 1.626 1.388 -0.699 RESID 79 (V): 0.171 -0.095 ----- 0.673 0.924 0.138 RESID 80 (V): 0.081 -0.227 ----- 0.638 0.960 -0.053 RESID 81 (D): 1.762 0.013 ----- 0.365 -0.396 0.063 RESID 82 (Y): 0.451 0.088 ----- -0.139 0.107 -0.406 RESID 83 (R): 0.460 -0.053 ----- 0.243 0.581 0.375 RESID 84 (T): -2.696 -0.048 ----- -1.620 0.536 0.399 RESID 85 (R): -0.269 0.049 ----- -0.496 1.496 -0.382 RESID 86 (V): -2.871 0.040 ----- -1.715 0.349 -0.117 RESID 87 (L): -1.287 0.100 ----- -2.006 0.746 0.025 RESID 88 (K): -0.247 0.029 ----- -1.488 -0.583 -0.243 RESID 89 (I): 1.790 0.152 ----- -1.002 0.030 0.084 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 86 Average Difference: 0.563 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 86 Average Difference: 0.004 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 88 Average Difference: 0.213 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 86 Average Difference: -0.040 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 86 Average Difference: 0.029 +/- 0.471 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.179 0.205 RESID 2 (A): HA 4.199 4.199 4.211 -0.012 RESID 2 (A): CA 54.652 54.652 55.077 -0.424 RESID 2 (A): CB 18.385 18.385 17.773 0.612 RESID 2 (A): H 8.326 8.326 8.492 -0.166 RESID 3 (E): N 118.800 118.800 117.621 1.179 RESID 3 (E): HA 4.198 4.198 4.130 0.068 RESID 3 (E): CA 59.404 59.404 59.370 0.034 RESID 3 (E): CB 29.556 29.556 28.995 0.561 RESID 3 (E): H 8.411 8.411 9.146 -0.735 RESID 4 (Y): N 123.838 123.838 120.689 3.149 RESID 4 (Y): HA 4.004 4.004 3.634 0.370 RESID 4 (Y): CA 60.632 60.632 60.370 0.262 RESID 4 (Y): CB 38.402 38.402 37.716 0.686 RESID 4 (Y): H 8.448 8.448 8.376 0.072 RESID 5 (G): N 105.816 105.816 105.914 -0.098 RESID 5 (G): CA 47.142 47.142 47.338 -0.196 RESID 5 (G): H 8.250 8.250 8.287 -0.037 RESID 6 (T): N 119.523 119.523 119.526 -0.003 RESID 6 (T): HA 3.802 3.802 4.044 -0.242 RESID 6 (T): CA 66.449 66.449 65.507 0.942 RESID 6 (T): CB 68.391 68.391 68.990 -0.599 RESID 6 (T): H 7.868 7.868 7.820 0.048 RESID 7 (L): N 123.502 123.502 123.251 0.251 RESID 7 (L): HA 4.239 4.239 3.837 0.402 RESID 7 (L): CA 58.225 58.225 58.233 -0.008 RESID 7 (L): CB 39.753 39.753 41.278 -1.525 RESID 7 (L): H 7.594 7.594 8.092 -0.498 RESID 8 (L): N 115.222 115.222 117.777 -2.555 RESID 8 (L): HA 3.273 3.273 3.320 -0.047 RESID 8 (L): CA 58.134 58.134 58.178 -0.044 RESID 8 (L): CB 40.136 40.136 39.800 0.336 RESID 8 (L): H 7.654 7.654 7.545 0.109 RESID 9 (Q): N 120.743 120.743 118.859 1.884 RESID 9 (Q): HA 3.879 3.879 3.937 -0.058 RESID 9 (Q): CA 58.776 58.776 59.195 -0.419 RESID 9 (Q): CB 28.928 28.928 28.039 0.889 RESID 9 (Q): H 7.688 7.688 7.523 0.165 RESID 10 (D): N 122.554 122.554 120.710 1.844 RESID 10 (D): HA 4.333 4.333 4.358 -0.025 RESID 10 (D): CA 57.677 57.677 57.322 0.355 RESID 10 (D): CB 39.937 39.937 40.288 -0.351 RESID 10 (D): H 8.656 8.656 8.129 0.527 RESID 11 (L): N 119.408 119.408 117.347 2.061 RESID 11 (L): HA 3.886 3.886 4.239 -0.353 RESID 11 (L): CA 58.485 58.485 57.974 0.511 RESID 11 (L): CB 43.253 43.253 41.147 2.107 RESID 11 (L): H 8.805 8.805 7.776 1.029 RESID 12 (T): N 113.945 113.945 115.658 -1.713 RESID 12 (T): HA 3.875 3.875 4.121 -0.246 RESID 12 (T): CA 67.829 67.829 65.978 1.851 RESID 12 (T): CB 68.521 68.521 68.204 0.318 RESID 12 (T): H 8.305 8.305 8.001 0.304 RESID 13 (N): N 119.138 119.138 118.774 0.364 RESID 13 (N): HA 4.590 4.590 4.528 0.062 RESID 13 (N): CA 54.650 54.650 55.806 -1.157 RESID 13 (N): CB 38.263 38.263 38.167 0.096 RESID 13 (N): H 8.180 8.180 8.385 -0.205 RESID 14 (N): N 117.905 117.905 115.694 2.211 RESID 14 (N): HA 4.826 4.826 4.729 0.097 RESID 14 (N): CA 53.358 53.358 52.977 0.381 RESID 14 (N): CB 41.458 41.458 39.344 2.114 RESID 14 (N): H 7.778 7.778 7.522 0.256 RESID 15 (I): N 120.690 120.690 121.678 -0.988 RESID 15 (I): HA 4.711 4.711 4.150 0.561 RESID 15 (I): CA 60.877 60.877 60.218 0.659 RESID 15 (I): CB 41.344 41.344 36.432 4.912 RESID 15 (I): H 7.234 7.234 7.364 -0.130 RESID 16 (T): N 120.066 120.066 118.879 1.187 RESID 16 (T): HA 4.536 4.536 4.640 -0.104 RESID 16 (T): CA 60.804 60.804 59.994 0.810 RESID 16 (T): CB 71.263 71.263 71.693 -0.430 RESID 16 (T): H 9.188 9.188 8.058 1.130 RESID 17 (L): N 121.043 121.043 123.477 -2.434 RESID 17 (L): HA 3.996 3.996 3.838 0.158 RESID 17 (L): CA 58.693 58.693 58.853 -0.160 RESID 17 (L): CB 41.327 41.327 41.492 -0.165 RESID 17 (L): H 8.662 8.662 8.936 -0.274 RESID 18 (E): N 118.968 118.968 119.013 -0.045 RESID 18 (E): HA 3.947 3.947 3.932 0.015 RESID 18 (E): CA 59.986 59.986 59.595 0.391 RESID 18 (E): CB 29.148 29.148 29.099 0.049 RESID 18 (E): H 8.374 8.374 8.703 -0.329 RESID 19 (D): N 121.542 121.542 121.206 0.336 RESID 19 (D): HA 4.143 4.143 4.317 -0.174 RESID 19 (D): CA 56.591 56.591 57.667 -1.076 RESID 19 (D): CB 41.312 41.312 40.621 0.691 RESID 19 (D): H 7.857 7.857 8.343 -0.486 RESID 20 (L): N 120.904 120.904 120.445 0.459 RESID 20 (L): HA 3.417 3.417 3.604 -0.187 RESID 20 (L): CA 56.914 56.914 58.294 -1.380 RESID 20 (L): CB 41.102 41.102 41.533 -0.431 RESID 20 (L): H 8.412 8.412 8.626 -0.214 RESID 21 (E): N 117.187 117.187 118.200 -1.013 RESID 21 (E): HA 3.798 3.798 3.842 -0.044 RESID 21 (E): CA 59.271 59.271 59.578 -0.307 RESID 21 (E): CB 28.917 28.917 28.869 0.048 RESID 21 (E): H 7.462 7.462 8.435 -0.973 RESID 22 (Q): N 118.617 118.617 120.336 -1.719 RESID 22 (Q): HA 4.019 4.019 4.113 -0.094 RESID 22 (Q): CA 58.587 58.587 58.215 0.372 RESID 22 (Q): CB 28.235 28.235 28.323 -0.088 RESID 22 (Q): H 7.135 7.135 8.137 -1.002 RESID 23 (L): N 121.325 121.325 120.469 0.856 RESID 23 (L): HA 3.705 3.705 3.750 -0.045 RESID 23 (L): CA 57.785 57.785 57.823 -0.038 RESID 23 (L): CB 39.620 39.620 40.902 -1.282 RESID 23 (L): H 7.833 7.833 8.580 -0.747 RESID 24 (K): N 116.045 116.045 118.754 -2.709 RESID 24 (K): HA 3.650 3.650 3.773 -0.123 RESID 24 (K): CA 60.545 60.545 58.606 1.939 RESID 24 (K): CB 31.812 31.812 31.471 0.341 RESID 24 (K): H 8.307 8.307 8.339 -0.032 RESID 25 (S): N 116.071 116.071 115.389 0.682 RESID 25 (S): HA 4.111 4.111 4.160 -0.049 RESID 25 (S): CA 61.557 61.557 61.475 0.082 RESID 25 (S): CB 62.565 62.565 62.713 -0.148 RESID 25 (S): H 7.781 7.781 7.916 -0.135 RESID 26 (A): N 123.448 123.448 124.514 -1.066 RESID 26 (A): HA 4.175 4.175 4.026 0.149 RESID 26 (A): CA 54.249 54.249 54.875 -0.626 RESID 26 (A): CB 18.713 18.713 18.338 0.375 RESID 26 (A): H 7.735 7.735 7.971 -0.236 RESID 27 (C): N 113.480 113.480 117.168 -3.688 RESID 27 (C): HA 4.631 4.631 4.405 0.226 RESID 27 (C): CA 59.381 59.381 61.525 -2.144 RESID 27 (C): CB 28.634 28.634 27.033 1.601 RESID 27 (C): H 7.390 7.390 8.518 -1.128 RESID 28 (K): N 118.354 118.354 120.876 -2.522 RESID 28 (K): HA 3.945 3.945 4.035 -0.090 RESID 28 (K): CA 58.420 58.420 59.258 -0.838 RESID 28 (K): CB 31.547 31.547 31.446 0.101 RESID 28 (K): H 7.634 7.634 7.744 -0.110 RESID 29 (E): N 118.875 118.875 118.405 0.470 RESID 29 (E): HA 4.157 4.157 4.178 -0.021 RESID 29 (E): CA 58.240 58.240 58.289 -0.049 RESID 29 (E): CB 28.864 28.864 29.639 -0.775 RESID 29 (E): H 8.552 8.552 8.512 0.040 RESID 30 (D): N 117.610 117.610 117.872 -0.262 RESID 30 (D): HA 4.588 4.588 4.605 -0.017 RESID 30 (D): CA 55.883 55.883 55.328 0.555 RESID 30 (D): CB 41.527 41.527 41.575 -0.048 RESID 30 (D): H 7.962 7.962 7.627 0.335 RESID 31 (I): N 116.930 116.930 122.280 -5.350 RESID 31 (I): HA 4.367 4.367 4.653 -0.286 RESID 31 (I): CA 58.033 58.033 57.383 0.650 RESID 31 (I): CB 38.769 38.769 39.799 -1.030 RESID 31 (I): H 7.317 7.317 8.256 -0.939 RESID 32 (P): HA 4.461 4.461 4.595 -0.134 RESID 32 (P): CA 62.845 62.845 62.991 -0.146 RESID 32 (P): CB 32.514 32.514 32.357 0.157 RESID 33 (S): N 119.808 119.808 119.276 0.532 RESID 33 (S): HA 4.141 4.141 3.936 0.205 RESID 33 (S): CA 61.125 61.125 62.094 -0.969 RESID 33 (S): CB 63.000 63.000 63.110 -0.110 RESID 33 (S): H 8.778 8.778 8.901 -0.123 RESID 34 (E): N 120.906 120.906 119.230 1.676 RESID 34 (E): HA 4.205 4.205 4.074 0.131 RESID 34 (E): CA 58.700 58.700 59.534 -0.834 RESID 34 (E): CB 28.712 28.712 29.428 -0.716 RESID 34 (E): H 9.336 9.336 8.610 0.726 RESID 35 (K): N 117.698 117.698 117.402 0.296 RESID 35 (K): HA 4.347 4.347 3.985 0.362 RESID 35 (K): CA 55.460 55.460 57.367 -1.907 RESID 35 (K): CB 32.257 32.257 31.610 0.647 RESID 35 (K): H 7.659 7.659 7.869 -0.210 RESID 36 (S): N 114.472 114.472 115.464 -0.992 RESID 36 (S): HA 3.652 3.652 4.097 -0.445 RESID 36 (S): CA 61.450 61.450 61.460 -0.010 RESID 36 (S): CB 62.820 62.820 62.730 0.090 RESID 36 (S): H 7.732 7.732 8.566 -0.834 RESID 37 (E): N 118.258 118.258 121.038 -2.780 RESID 37 (E): HA 3.970 3.970 4.079 -0.109 RESID 37 (E): CA 58.113 58.113 58.846 -0.733 RESID 37 (E): CB 29.544 29.544 29.265 0.279 RESID 37 (E): H 8.187 8.187 7.703 0.484 RESID 38 (E): N 115.652 115.652 116.682 -1.030 RESID 38 (E): HA 4.196 4.196 4.274 -0.078 RESID 38 (E): CA 56.494 56.494 56.777 -0.283 RESID 38 (E): CB 30.102 30.102 29.680 0.422 RESID 38 (E): H 7.472 7.472 7.680 -0.208 RESID 39 (I): N 121.367 121.367 122.681 -1.314 RESID 39 (I): HA 3.985 3.985 4.120 -0.135 RESID 39 (I): CA 60.919 60.919 60.916 0.003 RESID 39 (I): CB 37.404 37.404 35.956 1.448 RESID 39 (I): H 7.504 7.504 7.171 0.333 RESID 40 (T): N 115.102 115.102 116.274 -1.172 RESID 40 (T): HA 4.459 4.459 4.426 0.033 RESID 40 (T): CA 61.169 61.169 62.266 -1.097 RESID 40 (T): CB 69.913 69.913 69.031 0.882 RESID 40 (T): H 8.173 8.173 7.722 0.451 RESID 41 (T): N 108.664 108.664 112.679 -4.015 RESID 41 (T): HA 4.602 4.602 4.493 0.109 RESID 41 (T): CA 59.116 59.116 60.511 -1.395 RESID 41 (T): CB 73.442 73.442 70.377 3.065 RESID 41 (T): H 7.104 7.104 7.365 -0.261 RESID 42 (G): N 109.200 109.200 111.702 -2.502 RESID 42 (G): CA 47.511 47.511 47.310 0.201 RESID 42 (G): H 9.196 9.196 8.999 0.197 RESID 43 (S): N 114.564 114.564 117.767 -3.203 RESID 43 (S): HA 4.360 4.360 4.302 0.058 RESID 43 (S): CA 61.523 61.523 61.194 0.329 RESID 43 (S): CB 62.448 62.448 63.193 -0.745 RESID 43 (S): H 8.208 8.208 8.256 -0.048 RESID 44 (A): N 123.757 123.757 124.782 -1.025 RESID 44 (A): HA 4.281 4.281 4.262 0.019 RESID 44 (A): CA 54.526 54.526 54.836 -0.310 RESID 44 (A): CB 19.333 19.333 17.998 1.335 RESID 44 (A): H 7.964 7.964 8.222 -0.258 RESID 45 (W): N 122.904 122.904 120.488 2.416 RESID 45 (W): HA 4.228 4.228 4.396 -0.168 RESID 45 (W): CA 61.630 61.630 60.365 1.265 RESID 45 (W): CB 27.524 27.524 29.145 -1.621 RESID 45 (W): H 8.001 8.001 7.701 0.300 RESID 46 (F): N 116.699 116.699 118.616 -1.917 RESID 46 (F): HA 3.886 3.886 3.689 0.197 RESID 46 (F): CA 61.692 61.692 61.968 -0.276 RESID 46 (F): CB 37.845 37.845 38.171 -0.326 RESID 46 (F): H 8.250 8.250 7.748 0.502 RESID 47 (S): N 113.740 113.740 115.354 -1.614 RESID 47 (S): HA 4.419 4.419 4.200 0.219 RESID 47 (S): CA 61.723 61.723 61.690 0.033 RESID 47 (S): CB 62.769 62.769 62.554 0.215 RESID 47 (S): H 8.331 8.331 8.888 -0.557 RESID 48 (F): N 124.310 124.310 124.104 0.206 RESID 48 (F): HA 4.252 4.252 4.219 0.033 RESID 48 (F): CA 61.787 61.787 60.872 0.915 RESID 48 (F): CB 38.931 38.931 38.769 0.162 RESID 48 (F): H 8.175 8.175 7.922 0.253 RESID 49 (L): N 120.565 120.565 120.369 0.196 RESID 49 (L): HA 3.522 3.522 3.361 0.161 RESID 49 (L): CA 58.233 58.233 58.135 0.098 RESID 49 (L): CB 41.525 41.525 41.541 -0.016 RESID 49 (L): H 8.212 8.212 8.504 -0.292 RESID 50 (E): N 120.639 120.639 118.217 2.422 RESID 50 (E): HA 4.576 4.576 4.211 0.365 RESID 50 (E): CA 59.176 59.176 58.968 0.208 RESID 50 (E): CB 30.624 30.624 29.368 1.256 RESID 50 (E): H 8.702 8.702 8.764 -0.062 RESID 51 (S): N 116.044 116.044 113.267 2.777 RESID 51 (S): HA 4.178 4.178 4.307 -0.129 RESID 51 (S): CA 60.575 60.575 60.515 0.060 RESID 51 (S): CB 62.881 62.881 63.682 -0.801 RESID 51 (S): H 8.272 8.272 7.652 0.620 RESID 52 (H): N 118.134 118.134 117.947 0.187 RESID 52 (H): HA 4.404 4.404 4.565 -0.161 RESID 52 (H): CA 56.417 56.417 53.782 2.635 RESID 52 (H): CB 28.420 28.420 31.374 -2.954 RESID 52 (H): H 7.217 7.217 7.615 -0.398 RESID 53 (N): N 113.597 113.597 120.581 -6.984 RESID 53 (N): HA 4.510 4.510 4.633 -0.123 RESID 53 (N): CA 54.805 54.805 53.333 1.472 RESID 53 (N): CB 36.763 36.763 37.040 -0.277 RESID 53 (N): H 7.893 7.893 8.858 -0.965 RESID 54 (K): N 113.123 113.123 119.471 -6.348 RESID 54 (K): HA 4.235 4.235 4.329 -0.094 RESID 54 (K): CA 54.263 54.263 55.935 -1.672 RESID 54 (K): CB 33.545 33.545 33.517 0.028 RESID 54 (K): H 8.082 8.082 8.030 0.052 RESID 55 (L): N 120.215 120.215 120.597 -0.382 RESID 55 (L): HA 4.655 4.655 4.695 -0.040 RESID 55 (L): CA 55.267 55.267 55.085 0.182 RESID 55 (L): CB 46.377 46.377 43.489 2.888 RESID 55 (L): H 6.882 6.882 7.292 -0.410 RESID 56 (D): N 120.831 120.831 126.996 -6.165 RESID 56 (D): HA 4.392 4.392 4.751 -0.359 RESID 56 (D): CA 53.666 53.666 54.431 -0.765 RESID 56 (D): CB 42.315 42.315 42.944 -0.629 RESID 56 (D): H 8.078 8.078 8.398 -0.320 RESID 57 (K): N 115.203 115.203 119.776 -4.573 RESID 57 (K): HA 3.365 3.365 4.092 -0.727 RESID 57 (K): CA 58.652 58.652 58.914 -0.262 RESID 57 (K): CB 31.318 31.318 32.067 -0.749 RESID 57 (K): H 7.958 7.958 8.688 -0.730 RESID 58 (D): N 118.074 118.074 115.580 2.494 RESID 58 (D): HA 4.957 4.957 4.411 0.546 RESID 58 (D): CA 54.283 54.283 55.362 -1.079 RESID 58 (D): CB 43.059 43.059 41.057 2.002 RESID 58 (D): H 8.336 8.336 8.211 0.125 RESID 59 (N): N 119.835 119.835 118.280 1.555 RESID 59 (N): HA 4.960 4.960 4.729 0.231 RESID 59 (N): CA 52.729 52.729 53.443 -0.714 RESID 59 (N): CB 38.877 38.877 38.775 0.102 RESID 59 (N): H 7.850 7.850 8.166 -0.316 RESID 60 (L): N 125.541 125.541 118.633 6.908 RESID 60 (L): HA 4.560 4.560 4.936 -0.376 RESID 60 (L): CA 54.248 54.248 55.945 -1.697 RESID 60 (L): CB 42.190 42.190 43.178 -0.988 RESID 60 (L): H 8.995 8.995 8.413 0.582 RESID 61 (S): N 114.344 114.344 118.594 -4.250 RESID 61 (S): HA 4.159 4.159 4.427 -0.268 RESID 61 (S): CA 62.002 62.002 62.379 -0.377 RESID 61 (S): CB 62.987 62.987 62.908 0.079 RESID 61 (S): H 7.880 7.880 8.332 -0.452 RESID 62 (Y): N 125.087 125.087 122.039 3.048 RESID 62 (Y): HA 4.299 4.299 4.275 0.024 RESID 62 (Y): CA 62.205 62.205 60.250 1.955 RESID 62 (Y): CB 38.925 38.925 37.916 1.009 RESID 62 (Y): H 8.765 8.765 8.293 0.472 RESID 63 (I): N 111.338 111.338 116.498 -5.160 RESID 63 (I): HA 3.642 3.642 3.353 0.289 RESID 63 (I): CA 65.118 65.118 63.885 1.233 RESID 63 (I): CB 37.383 37.383 37.874 -0.491 RESID 63 (I): H 7.631 7.631 7.649 -0.018 RESID 64 (E): N 121.049 121.049 122.026 -0.977 RESID 64 (E): HA 3.725 3.725 4.067 -0.342 RESID 64 (E): CA 60.895 60.895 60.181 0.714 RESID 64 (E): CB 30.238 30.238 29.643 0.595 RESID 64 (E): H 7.987 7.987 8.386 -0.399 RESID 65 (H): N 117.657 117.657 119.129 -1.472 RESID 65 (H): HA 4.438 4.438 4.338 0.100 RESID 65 (H): CA 59.022 59.022 59.295 -0.274 RESID 65 (H): CB 28.587 28.587 29.716 -1.129 RESID 65 (H): H 7.513 7.513 7.919 -0.406 RESID 66 (I): N 118.281 118.281 119.118 -0.837 RESID 66 (I): HA 3.427 3.427 3.469 -0.042 RESID 66 (I): CA 61.738 61.738 63.685 -1.947 RESID 66 (I): CB 35.086 35.086 36.179 -1.093 RESID 66 (I): H 7.924 7.924 7.636 0.288 RESID 67 (F): N 121.084 121.084 116.749 4.335 RESID 67 (F): HA 4.466 4.466 4.154 0.312 RESID 67 (F): CA 57.682 57.682 61.068 -3.386 RESID 67 (F): CB 36.678 36.678 37.714 -1.036 RESID 67 (F): H 8.737 8.737 7.934 0.803 RESID 68 (E): N 120.739 120.739 120.273 0.466 RESID 68 (E): HA 4.086 4.086 4.079 0.007 RESID 68 (E): CA 60.100 60.100 59.176 0.923 RESID 68 (E): CB 29.735 29.735 29.853 -0.118 RESID 68 (E): H 8.228 8.228 7.414 0.814 RESID 69 (I): N 117.535 117.535 114.043 3.492 RESID 69 (I): HA 4.040 4.040 3.970 0.070 RESID 69 (I): CA 64.231 64.231 62.907 1.324 RESID 69 (I): CB 37.627 37.627 38.079 -0.452 RESID 69 (I): H 8.393 8.393 7.820 0.573 RESID 70 (S): N 115.058 115.058 116.377 -1.319 RESID 70 (S): HA 4.419 4.419 4.333 0.086 RESID 70 (S): CA 58.502 58.502 57.838 0.664 RESID 70 (S): CB 63.029 63.029 64.163 -1.134 RESID 70 (S): H 7.857 7.857 7.956 -0.099 RESID 71 (R): N 115.621 115.621 126.270 -10.649 RESID 71 (R): HA 3.902 3.902 4.287 -0.385 RESID 71 (R): CA 56.452 56.452 56.030 0.422 RESID 71 (R): CB 26.350 26.350 27.693 -1.343 RESID 71 (R): H 7.753 7.753 8.706 -0.953 RESID 72 (R): N 115.226 115.226 120.477 -5.251 RESID 72 (R): HA 5.074 5.074 4.724 0.350 RESID 72 (R): CA 49.613 49.613 54.228 -4.615 RESID 72 (R): CB 28.562 28.562 30.167 -1.605 RESID 72 (R): H 8.006 8.006 8.300 -0.294 RESID 73 (P): HA 4.337 4.337 4.408 -0.071 RESID 73 (P): CA 64.698 64.698 64.448 0.250 RESID 73 (P): CB 31.329 31.329 31.897 -0.568 RESID 74 (D): N 118.600 118.600 119.415 -0.815 RESID 74 (D): HA 4.180 4.180 4.418 -0.238 RESID 74 (D): CA 55.990 55.990 57.335 -1.345 RESID 74 (D): CB 38.035 38.035 39.927 -1.892 RESID 74 (D): H 9.152 9.152 8.353 0.799 RESID 75 (L): N 120.762 120.762 119.776 0.986 RESID 75 (L): HA 3.907 3.907 3.910 -0.003 RESID 75 (L): CA 56.362 56.362 57.355 -0.993 RESID 75 (L): CB 38.639 38.639 41.232 -2.593 RESID 75 (L): H 7.044 7.044 7.477 -0.433 RESID 76 (L): N 118.917 118.917 120.549 -1.632 RESID 76 (L): HA 4.118 4.118 4.028 0.090 RESID 76 (L): CA 58.853 58.853 58.703 0.151 RESID 76 (L): CB 42.606 42.606 41.415 1.191 RESID 76 (L): H 7.850 7.850 7.533 0.317 RESID 77 (T): N 114.574 114.574 115.386 -0.812 RESID 77 (T): HA 3.830 3.830 3.962 -0.132 RESID 77 (T): CA 66.882 66.882 66.769 0.113 RESID 77 (T): CB 68.991 68.991 68.229 0.762 RESID 77 (T): H 8.287 8.287 8.282 0.005 RESID 78 (M): N 118.873 118.873 118.759 0.114 RESID 78 (M): HA 4.155 4.155 4.253 -0.098 RESID 78 (M): CA 59.838 59.838 57.813 2.025 RESID 78 (M): CB 32.697 32.697 31.357 1.341 RESID 78 (M): H 7.032 7.032 7.725 -0.693 RESID 79 (V): N 120.046 120.046 120.238 -0.192 RESID 79 (V): HA 3.721 3.721 3.761 -0.040 RESID 79 (V): CA 66.981 66.981 66.581 0.400 RESID 79 (V): CB 32.032 32.032 31.642 0.390 RESID 79 (V): H 7.633 7.633 7.428 0.205 RESID 80 (V): N 121.510 121.510 120.249 1.261 RESID 80 (V): HA 3.541 3.541 3.675 -0.134 RESID 80 (V): CA 67.105 67.105 66.490 0.615 RESID 80 (V): CB 31.847 31.847 30.483 1.364 RESID 80 (V): H 8.601 8.601 8.574 0.027 RESID 81 (D): N 121.760 121.760 120.152 1.608 RESID 81 (D): HA 4.353 4.353 4.385 -0.032 RESID 81 (D): CA 57.676 57.676 57.381 0.295 RESID 81 (D): CB 40.571 40.571 40.222 0.349 RESID 81 (D): H 8.677 8.677 8.660 0.017 RESID 82 (Y): N 121.025 121.025 121.675 -0.650 RESID 82 (Y): HA 4.187 4.187 4.067 0.120 RESID 82 (Y): CA 61.503 61.503 61.374 0.129 RESID 82 (Y): CB 38.623 38.623 38.517 0.106 RESID 82 (Y): H 7.608 7.608 8.343 -0.735 RESID 83 (R): N 119.379 119.379 118.522 0.857 RESID 83 (R): HA 3.671 3.671 3.746 -0.075 RESID 83 (R): CA 59.877 59.877 59.229 0.648 RESID 83 (R): CB 30.378 30.378 29.651 0.727 RESID 83 (R): H 8.596 8.596 8.101 0.495 RESID 84 (T): N 113.330 113.330 115.931 -2.601 RESID 84 (T): HA 3.946 3.946 4.054 -0.108 RESID 84 (T): CA 65.316 65.316 66.870 -1.554 RESID 84 (T): CB 69.273 69.273 68.508 0.765 RESID 84 (T): H 8.305 8.305 7.925 0.380 RESID 85 (R): N 121.457 121.457 122.303 -0.846 RESID 85 (R): HA 4.057 4.057 4.077 -0.020 RESID 85 (R): CA 58.905 58.905 59.337 -0.433 RESID 85 (R): CB 30.805 30.805 29.478 1.327 RESID 85 (R): H 7.949 7.949 8.492 -0.543 RESID 86 (V): N 117.232 117.232 119.700 -2.468 RESID 86 (V): HA 3.797 3.797 3.842 -0.045 RESID 86 (V): CA 64.264 64.264 64.500 -0.236 RESID 86 (V): CB 31.707 31.707 30.383 1.324 RESID 86 (V): H 7.962 7.962 8.099 -0.137 RESID 87 (L): N 120.870 120.870 121.982 -1.112 RESID 87 (L): HA 4.158 4.158 4.010 0.148 RESID 87 (L): CA 56.056 56.056 58.179 -2.123 RESID 87 (L): CB 41.733 41.733 41.723 0.010 RESID 87 (L): H 7.463 7.463 7.309 0.154 RESID 88 (K): N 118.925 118.925 119.226 -0.301 RESID 88 (K): HA 4.168 4.168 4.103 0.065 RESID 88 (K): CA 56.689 56.689 58.307 -1.619 RESID 88 (K): CB 32.122 32.122 32.883 -0.761 RESID 88 (K): H 7.602 7.602 7.962 -0.360 RESID 89 (I): N 120.845 120.845 119.485 1.360 RESID 89 (I): HA 4.049 4.049 3.894 0.155 RESID 89 (I): CA 61.867 61.867 63.056 -1.190 RESID 89 (I): CB 38.660 38.660 38.609 0.051 RESID 89 (I): H 7.882 7.882 8.279 -0.397 N HA C CA CB H RESID 3 (E): 1.179 0.068 ----- 0.034 0.561 -0.735 RESID 4 (Y): 3.149 0.370 ----- 0.262 0.686 0.072 RESID 5 (G): -0.098 ----- ----- -0.196 ----- -0.037 RESID 6 (T): -0.003 -0.242 ----- 0.942 -0.599 0.048 RESID 7 (L): 0.251 0.402 ----- -0.008 -1.525 -0.498 RESID 8 (L): -2.555 -0.047 ----- -0.044 0.336 0.109 RESID 9 (Q): 1.884 -0.058 ----- -0.419 0.889 0.165 RESID 10 (D): 1.844 -0.025 ----- 0.355 -0.351 0.527 RESID 11 (L): 2.061 -0.353 ----- 0.511 2.107 1.029 RESID 12 (T): -1.713 -0.246 ----- 1.851 0.318 0.304 RESID 13 (N): 0.364 0.062 ----- -1.157 0.096 -0.205 RESID 14 (N): 2.211 0.097 ----- 0.381 2.114 0.256 RESID 15 (I): -0.988 0.561 ----- 0.659 4.912 -0.130 RESID 16 (T): 1.187 -0.104 ----- 0.810 -0.430 1.130 RESID 17 (L): -2.434 0.158 ----- -0.160 -0.165 -0.274 RESID 18 (E): -0.045 0.015 ----- 0.391 0.049 -0.329 RESID 19 (D): 0.336 -0.174 ----- -1.076 0.691 -0.486 RESID 20 (L): 0.459 -0.187 ----- -1.380 -0.431 -0.214 RESID 21 (E): -1.013 -0.044 ----- -0.307 0.048 -0.973 RESID 22 (Q): -1.719 -0.094 ----- 0.372 -0.088 -1.002 RESID 23 (L): 0.856 -0.045 ----- -0.038 -1.282 -0.747 RESID 24 (K): -2.709 -0.123 ----- 1.939 0.341 -0.032 RESID 25 (S): 0.682 -0.049 ----- 0.082 -0.148 -0.135 RESID 26 (A): -1.066 0.149 ----- -0.626 0.375 -0.236 RESID 27 (C): -3.688 0.226 ----- -2.144 1.601 -1.128 RESID 28 (K): -2.522 -0.090 ----- -0.838 0.101 -0.110 RESID 29 (E): 0.470 -0.021 ----- -0.049 -0.775 0.040 RESID 30 (D): -0.262 -0.017 ----- 0.555 -0.048 0.335 RESID 31 (I): -5.350 -0.286 ----- 0.650 -1.030 -0.939 RESID 32 (P): ----- -0.134 ----- -0.146 0.157 ----- RESID 33 (S): 0.532 0.205 ----- -0.969 -0.110 -0.123 RESID 34 (E): 1.676 0.131 ----- -0.834 -0.716 0.726 RESID 35 (K): 0.296 0.362 ----- -1.907 0.647 -0.210 RESID 36 (S): -0.992 -0.445 ----- -0.010 0.090 -0.834 RESID 37 (E): -2.780 -0.109 ----- -0.733 0.279 0.484 RESID 38 (E): -1.030 -0.078 ----- -0.283 0.422 -0.208 RESID 39 (I): -1.314 -0.135 ----- 0.003 1.448 0.333 RESID 40 (T): -1.172 0.033 ----- -1.097 0.882 0.451 RESID 41 (T): -4.015 0.109 ----- -1.395 3.065 -0.261 RESID 42 (G): -2.502 ----- ----- 0.201 ----- 0.197 RESID 43 (S): -3.203 0.058 ----- 0.329 -0.745 -0.048 RESID 44 (A): -1.025 0.019 ----- -0.310 1.335 -0.258 RESID 45 (W): 2.416 -0.168 ----- 1.265 -1.621 0.300 RESID 46 (F): -1.917 0.197 ----- -0.276 -0.326 0.502 RESID 47 (S): -1.614 0.219 ----- 0.033 0.215 -0.557 RESID 48 (F): 0.206 0.033 ----- 0.915 0.162 0.253 RESID 49 (L): 0.196 0.161 ----- 0.098 -0.016 -0.292 RESID 50 (E): 2.422 0.365 ----- 0.208 1.256 -0.062 RESID 51 (S): 2.777 -0.129 ----- 0.060 -0.801 0.620 RESID 52 (H): 0.187 -0.161 ----- 2.635 -2.954 -0.398 RESID 53 (N): -6.984 -0.123 ----- 1.472 -0.277 -0.965 RESID 54 (K): -6.348 -0.094 ----- -1.672 0.028 0.052 RESID 55 (L): -0.382 -0.040 ----- 0.182 2.888 -0.410 RESID 56 (D): -6.165 -0.359 ----- -0.765 -0.629 -0.320 RESID 57 (K): -4.573 -0.727 ----- -0.262 -0.749 -0.730 RESID 58 (D): 2.494 0.546 ----- -1.079 2.002 0.125 RESID 59 (N): 1.555 0.231 ----- -0.714 0.102 -0.316 RESID 60 (L): 6.908 -0.376 ----- -1.697 -0.988 0.582 RESID 61 (S): -4.250 -0.268 ----- -0.377 0.079 -0.452 RESID 62 (Y): 3.048 0.024 ----- 1.955 1.009 0.472 RESID 63 (I): -5.160 0.289 ----- 1.233 -0.491 -0.018 RESID 64 (E): -0.977 -0.342 ----- 0.714 0.595 -0.399 RESID 65 (H): -1.472 0.100 ----- -0.274 -1.129 -0.406 RESID 66 (I): -0.837 -0.042 ----- -1.947 -1.093 0.288 RESID 67 (F): 4.335 0.312 ----- -3.386 -1.036 0.803 RESID 68 (E): 0.466 0.007 ----- 0.923 -0.118 0.814 RESID 69 (I): 3.492 0.070 ----- 1.324 -0.452 0.573 RESID 70 (S): -1.319 0.086 ----- 0.664 -1.134 -0.099 RESID 71 (R): -10.649 -0.385 ----- 0.422 -1.343 -0.953 RESID 72 (R): -5.251 0.350 ----- -4.615 -1.605 -0.294 RESID 73 (P): ----- -0.071 ----- 0.250 -0.568 ----- RESID 74 (D): -0.815 -0.238 ----- -1.345 -1.892 0.799 RESID 75 (L): 0.986 -0.003 ----- -0.993 -2.593 -0.433 RESID 76 (L): -1.632 0.090 ----- 0.151 1.191 0.317 RESID 77 (T): -0.812 -0.132 ----- 0.113 0.762 0.005 RESID 78 (M): 0.114 -0.098 ----- 2.025 1.341 -0.693 RESID 79 (V): -0.192 -0.040 ----- 0.400 0.390 0.205 RESID 80 (V): 1.261 -0.134 ----- 0.615 1.364 0.027 RESID 81 (D): 1.608 -0.032 ----- 0.295 0.349 0.017 RESID 82 (Y): -0.650 0.120 ----- 0.129 0.106 -0.735 RESID 83 (R): 0.857 -0.075 ----- 0.648 0.727 0.495 RESID 84 (T): -2.601 -0.108 ----- -1.554 0.765 0.380 RESID 85 (R): -0.846 -0.020 ----- -0.433 1.327 -0.543 RESID 86 (V): -2.468 -0.045 ----- -0.236 1.324 -0.137 RESID 87 (L): -1.112 0.148 ----- -2.123 0.010 0.154 RESID 88 (K): -0.301 0.065 ----- -1.619 -0.761 -0.360 RESID 89 (I): 1.360 0.155 ----- -1.190 0.051 -0.397 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 86 Average Difference: 0.665 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 86 Average Difference: 0.009 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 88 Average Difference: 0.160 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 86 Average Difference: -0.130 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 86 Average Difference: 0.073 +/- 0.493 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 123.975 0.409 RESID 2 (A): HA 4.199 4.199 4.193 0.006 RESID 2 (A): CA 54.652 54.652 54.962 -0.310 RESID 2 (A): CB 18.385 18.385 17.646 0.739 RESID 2 (A): H 8.326 8.326 8.524 -0.198 RESID 3 (E): N 118.800 118.800 117.799 1.001 RESID 3 (E): HA 4.198 4.198 4.138 0.060 RESID 3 (E): CA 59.404 59.404 59.473 -0.069 RESID 3 (E): CB 29.556 29.556 29.090 0.466 RESID 3 (E): H 8.411 8.411 9.103 -0.692 RESID 4 (Y): N 123.838 123.838 120.621 3.217 RESID 4 (Y): HA 4.004 4.004 3.550 0.454 RESID 4 (Y): CA 60.632 60.632 60.352 0.280 RESID 4 (Y): CB 38.402 38.402 37.739 0.663 RESID 4 (Y): H 8.448 8.448 8.413 0.035 RESID 5 (G): N 105.816 105.816 106.435 -0.619 RESID 5 (G): CA 47.142 47.142 47.576 -0.434 RESID 5 (G): H 8.250 8.250 8.521 -0.271 RESID 6 (T): N 119.523 119.523 118.326 1.197 RESID 6 (T): HA 3.802 3.802 3.942 -0.140 RESID 6 (T): CA 66.449 66.449 65.768 0.681 RESID 6 (T): CB 68.391 68.391 68.333 0.058 RESID 6 (T): H 7.868 7.868 8.038 -0.170 RESID 7 (L): N 123.502 123.502 122.992 0.510 RESID 7 (L): HA 4.239 4.239 3.834 0.405 RESID 7 (L): CA 58.225 58.225 58.013 0.212 RESID 7 (L): CB 39.753 39.753 40.727 -0.974 RESID 7 (L): H 7.594 7.594 8.271 -0.677 RESID 8 (L): N 115.222 115.222 117.721 -2.499 RESID 8 (L): HA 3.273 3.273 3.420 -0.147 RESID 8 (L): CA 58.134 58.134 57.949 0.185 RESID 8 (L): CB 40.136 40.136 39.879 0.257 RESID 8 (L): H 7.654 7.654 8.110 -0.456 RESID 9 (Q): N 120.743 120.743 119.490 1.253 RESID 9 (Q): HA 3.879 3.879 3.990 -0.111 RESID 9 (Q): CA 58.776 58.776 58.710 0.066 RESID 9 (Q): CB 28.928 28.928 27.719 1.209 RESID 9 (Q): H 7.688 7.688 7.690 -0.002 RESID 10 (D): N 122.554 122.554 120.565 1.989 RESID 10 (D): HA 4.333 4.333 4.359 -0.026 RESID 10 (D): CA 57.677 57.677 57.309 0.368 RESID 10 (D): CB 39.937 39.937 40.307 -0.370 RESID 10 (D): H 8.656 8.656 8.173 0.483 RESID 11 (L): N 119.408 119.408 117.625 1.783 RESID 11 (L): HA 3.886 3.886 4.173 -0.287 RESID 11 (L): CA 58.485 58.485 58.209 0.276 RESID 11 (L): CB 43.253 43.253 41.029 2.224 RESID 11 (L): H 8.805 8.805 7.766 1.039 RESID 12 (T): N 113.945 113.945 115.912 -1.967 RESID 12 (T): HA 3.875 3.875 4.066 -0.191 RESID 12 (T): CA 67.829 67.829 67.043 0.786 RESID 12 (T): CB 68.521 68.521 68.543 -0.022 RESID 12 (T): H 8.305 8.305 8.002 0.303 RESID 13 (N): N 119.138 119.138 117.486 1.652 RESID 13 (N): HA 4.590 4.590 4.590 -0.000 RESID 13 (N): CA 54.650 54.650 55.591 -0.941 RESID 13 (N): CB 38.263 38.263 38.313 -0.050 RESID 13 (N): H 8.180 8.180 8.185 -0.005 RESID 14 (N): N 117.905 117.905 115.951 1.954 RESID 14 (N): HA 4.826 4.826 4.724 0.102 RESID 14 (N): CA 53.358 53.358 53.325 0.033 RESID 14 (N): CB 41.458 41.458 39.490 1.968 RESID 14 (N): H 7.778 7.778 7.579 0.199 RESID 15 (I): N 120.690 120.690 121.053 -0.363 RESID 15 (I): HA 4.711 4.711 4.110 0.601 RESID 15 (I): CA 60.877 60.877 60.863 0.014 RESID 15 (I): CB 41.344 41.344 37.074 4.270 RESID 15 (I): H 7.234 7.234 7.037 0.197 RESID 16 (T): N 120.066 120.066 119.516 0.550 RESID 16 (T): HA 4.536 4.536 4.504 0.032 RESID 16 (T): CA 60.804 60.804 60.240 0.564 RESID 16 (T): CB 71.263 71.263 71.136 0.127 RESID 16 (T): H 9.188 9.188 8.362 0.826 RESID 17 (L): N 121.043 121.043 124.934 -3.891 RESID 17 (L): HA 3.996 3.996 3.931 0.065 RESID 17 (L): CA 58.693 58.693 58.937 -0.243 RESID 17 (L): CB 41.327 41.327 41.938 -0.612 RESID 17 (L): H 8.662 8.662 8.949 -0.287 RESID 18 (E): N 118.968 118.968 118.188 0.780 RESID 18 (E): HA 3.947 3.947 3.960 -0.013 RESID 18 (E): CA 59.986 59.986 59.711 0.275 RESID 18 (E): CB 29.148 29.148 29.155 -0.007 RESID 18 (E): H 8.374 8.374 8.514 -0.140 RESID 19 (D): N 121.542 121.542 121.010 0.532 RESID 19 (D): HA 4.143 4.143 4.334 -0.191 RESID 19 (D): CA 56.591 56.591 57.257 -0.666 RESID 19 (D): CB 41.312 41.312 40.371 0.941 RESID 19 (D): H 7.857 7.857 8.644 -0.787 RESID 20 (L): N 120.904 120.904 120.855 0.049 RESID 20 (L): HA 3.417 3.417 3.813 -0.396 RESID 20 (L): CA 56.914 56.914 58.218 -1.304 RESID 20 (L): CB 41.102 41.102 41.724 -0.622 RESID 20 (L): H 8.412 8.412 8.224 0.188 RESID 21 (E): N 117.187 117.187 118.634 -1.447 RESID 21 (E): HA 3.798 3.798 3.726 0.072 RESID 21 (E): CA 59.271 59.271 59.599 -0.328 RESID 21 (E): CB 28.917 28.917 29.099 -0.182 RESID 21 (E): H 7.462 7.462 7.849 -0.387 RESID 22 (Q): N 118.617 118.617 120.398 -1.781 RESID 22 (Q): HA 4.019 4.019 4.032 -0.013 RESID 22 (Q): CA 58.587 58.587 58.905 -0.318 RESID 22 (Q): CB 28.235 28.235 28.585 -0.350 RESID 22 (Q): H 7.135 7.135 7.780 -0.645 RESID 23 (L): N 121.325 121.325 120.088 1.237 RESID 23 (L): HA 3.705 3.705 3.844 -0.139 RESID 23 (L): CA 57.785 57.785 57.746 0.039 RESID 23 (L): CB 39.620 39.620 41.363 -1.743 RESID 23 (L): H 7.833 7.833 7.860 -0.027 RESID 24 (K): N 116.045 116.045 118.863 -2.818 RESID 24 (K): HA 3.650 3.650 3.610 0.040 RESID 24 (K): CA 60.545 60.545 59.419 1.125 RESID 24 (K): CB 31.812 31.812 31.853 -0.041 RESID 24 (K): H 8.307 8.307 8.327 -0.020 RESID 25 (S): N 116.071 116.071 115.712 0.359 RESID 25 (S): HA 4.111 4.111 4.111 -0.000 RESID 25 (S): CA 61.557 61.557 61.436 0.121 RESID 25 (S): CB 62.565 62.565 63.042 -0.477 RESID 25 (S): H 7.781 7.781 7.888 -0.107 RESID 26 (A): N 123.448 123.448 124.627 -1.179 RESID 26 (A): HA 4.175 4.175 4.002 0.173 RESID 26 (A): CA 54.249 54.249 54.703 -0.454 RESID 26 (A): CB 18.713 18.713 18.316 0.397 RESID 26 (A): H 7.735 7.735 7.941 -0.206 RESID 27 (C): N 113.480 113.480 114.968 -1.488 RESID 27 (C): HA 4.631 4.631 4.302 0.329 RESID 27 (C): CA 59.381 59.381 60.277 -0.896 RESID 27 (C): CB 28.634 28.634 26.577 2.057 RESID 27 (C): H 7.390 7.390 8.100 -0.710 RESID 28 (K): N 118.354 118.354 120.311 -1.957 RESID 28 (K): HA 3.945 3.945 4.005 -0.060 RESID 28 (K): CA 58.420 58.420 59.099 -0.679 RESID 28 (K): CB 31.547 31.547 31.917 -0.370 RESID 28 (K): H 7.634 7.634 7.407 0.227 RESID 29 (E): N 118.875 118.875 117.142 1.733 RESID 29 (E): HA 4.157 4.157 4.189 -0.032 RESID 29 (E): CA 58.240 58.240 58.438 -0.197 RESID 29 (E): CB 28.864 28.864 29.693 -0.829 RESID 29 (E): H 8.552 8.552 8.518 0.034 RESID 30 (D): N 117.610 117.610 118.049 -0.439 RESID 30 (D): HA 4.588 4.588 4.741 -0.153 RESID 30 (D): CA 55.883 55.883 55.458 0.425 RESID 30 (D): CB 41.527 41.527 41.852 -0.325 RESID 30 (D): H 7.962 7.962 7.534 0.428 RESID 31 (I): N 116.930 116.930 122.039 -5.109 RESID 31 (I): HA 4.367 4.367 4.715 -0.348 RESID 31 (I): CA 58.033 58.033 57.199 0.834 RESID 31 (I): CB 38.769 38.769 39.963 -1.194 RESID 31 (I): H 7.317 7.317 8.211 -0.894 RESID 32 (P): HA 4.461 4.461 4.586 -0.125 RESID 32 (P): CA 62.845 62.845 62.979 -0.134 RESID 32 (P): CB 32.514 32.514 32.406 0.108 RESID 33 (S): N 119.808 119.808 119.579 0.229 RESID 33 (S): HA 4.141 4.141 3.929 0.212 RESID 33 (S): CA 61.125 61.125 62.576 -1.451 RESID 33 (S): CB 63.000 63.000 63.203 -0.203 RESID 33 (S): H 8.778 8.778 8.906 -0.128 RESID 34 (E): N 120.906 120.906 119.754 1.152 RESID 34 (E): HA 4.205 4.205 4.188 0.017 RESID 34 (E): CA 58.700 58.700 59.374 -0.674 RESID 34 (E): CB 28.712 28.712 29.434 -0.723 RESID 34 (E): H 9.336 9.336 8.651 0.685 RESID 35 (K): N 117.698 117.698 117.599 0.099 RESID 35 (K): HA 4.347 4.347 3.993 0.354 RESID 35 (K): CA 55.460 55.460 57.632 -2.172 RESID 35 (K): CB 32.257 32.257 31.594 0.663 RESID 35 (K): H 7.659 7.659 7.798 -0.139 RESID 36 (S): N 114.472 114.472 115.809 -1.337 RESID 36 (S): HA 3.652 3.652 3.974 -0.322 RESID 36 (S): CA 61.450 61.450 61.667 -0.217 RESID 36 (S): CB 62.820 62.820 62.866 -0.046 RESID 36 (S): H 7.732 7.732 8.468 -0.736 RESID 37 (E): N 118.258 118.258 119.255 -0.997 RESID 37 (E): HA 3.970 3.970 3.976 -0.006 RESID 37 (E): CA 58.113 58.113 58.986 -0.873 RESID 37 (E): CB 29.544 29.544 29.488 0.056 RESID 37 (E): H 8.187 8.187 7.747 0.440 RESID 38 (E): N 115.652 115.652 116.481 -0.829 RESID 38 (E): HA 4.196 4.196 4.179 0.017 RESID 38 (E): CA 56.494 56.494 57.385 -0.891 RESID 38 (E): CB 30.102 30.102 29.762 0.340 RESID 38 (E): H 7.472 7.472 7.524 -0.052 RESID 39 (I): N 121.367 121.367 122.756 -1.389 RESID 39 (I): HA 3.985 3.985 4.123 -0.138 RESID 39 (I): CA 60.919 60.919 61.156 -0.237 RESID 39 (I): CB 37.404 37.404 35.508 1.896 RESID 39 (I): H 7.504 7.504 7.488 0.016 RESID 40 (T): N 115.102 115.102 117.785 -2.683 RESID 40 (T): HA 4.459 4.459 4.333 0.126 RESID 40 (T): CA 61.169 61.169 62.718 -1.549 RESID 40 (T): CB 69.913 69.913 68.773 1.140 RESID 40 (T): H 8.173 8.173 8.354 -0.181 RESID 41 (T): N 108.664 108.664 113.077 -4.413 RESID 41 (T): HA 4.602 4.602 4.532 0.070 RESID 41 (T): CA 59.116 59.116 60.481 -1.365 RESID 41 (T): CB 73.442 73.442 70.529 2.913 RESID 41 (T): H 7.104 7.104 7.334 -0.230 RESID 42 (G): N 109.200 109.200 111.979 -2.779 RESID 42 (G): CA 47.511 47.511 47.088 0.423 RESID 42 (G): H 9.196 9.196 9.023 0.173 RESID 43 (S): N 114.564 114.564 117.411 -2.847 RESID 43 (S): HA 4.360 4.360 4.379 -0.019 RESID 43 (S): CA 61.523 61.523 61.798 -0.275 RESID 43 (S): CB 62.448 62.448 63.160 -0.712 RESID 43 (S): H 8.208 8.208 8.358 -0.150 RESID 44 (A): N 123.757 123.757 124.024 -0.267 RESID 44 (A): HA 4.281 4.281 4.212 0.069 RESID 44 (A): CA 54.526 54.526 55.074 -0.548 RESID 44 (A): CB 19.333 19.333 18.164 1.169 RESID 44 (A): H 7.964 7.964 8.287 -0.323 RESID 45 (W): N 122.904 122.904 120.532 2.372 RESID 45 (W): HA 4.228 4.228 4.422 -0.194 RESID 45 (W): CA 61.630 61.630 59.906 1.724 RESID 45 (W): CB 27.524 27.524 29.202 -1.678 RESID 45 (W): H 8.001 8.001 7.580 0.421 RESID 46 (F): N 116.699 116.699 118.187 -1.488 RESID 46 (F): HA 3.886 3.886 3.610 0.276 RESID 46 (F): CA 61.692 61.692 61.986 -0.294 RESID 46 (F): CB 37.845 37.845 37.975 -0.130 RESID 46 (F): H 8.250 8.250 7.927 0.323 RESID 47 (S): N 113.740 113.740 115.599 -1.859 RESID 47 (S): HA 4.419 4.419 4.423 -0.004 RESID 47 (S): CA 61.723 61.723 61.469 0.254 RESID 47 (S): CB 62.769 62.769 62.496 0.273 RESID 47 (S): H 8.331 8.331 8.656 -0.325 RESID 48 (F): N 124.310 124.310 124.215 0.095 RESID 48 (F): HA 4.252 4.252 4.221 0.031 RESID 48 (F): CA 61.787 61.787 60.910 0.877 RESID 48 (F): CB 38.931 38.931 38.802 0.129 RESID 48 (F): H 8.175 8.175 7.902 0.273 RESID 49 (L): N 120.565 120.565 120.461 0.104 RESID 49 (L): HA 3.522 3.522 3.247 0.275 RESID 49 (L): CA 58.233 58.233 58.003 0.230 RESID 49 (L): CB 41.525 41.525 41.316 0.209 RESID 49 (L): H 8.212 8.212 8.454 -0.242 RESID 50 (E): N 120.639 120.639 117.371 3.268 RESID 50 (E): HA 4.576 4.576 4.208 0.368 RESID 50 (E): CA 59.176 59.176 58.775 0.401 RESID 50 (E): CB 30.624 30.624 29.469 1.155 RESID 50 (E): H 8.702 8.702 8.649 0.053 RESID 51 (S): N 116.044 116.044 113.257 2.787 RESID 51 (S): HA 4.178 4.178 4.307 -0.129 RESID 51 (S): CA 60.575 60.575 60.477 0.098 RESID 51 (S): CB 62.881 62.881 63.635 -0.754 RESID 51 (S): H 8.272 8.272 7.596 0.676 RESID 52 (H): N 118.134 118.134 118.242 -0.108 RESID 52 (H): HA 4.404 4.404 4.582 -0.178 RESID 52 (H): CA 56.417 56.417 53.828 2.589 RESID 52 (H): CB 28.420 28.420 31.109 -2.689 RESID 52 (H): H 7.217 7.217 7.513 -0.296 RESID 53 (N): N 113.597 113.597 118.661 -5.064 RESID 53 (N): HA 4.510 4.510 4.703 -0.193 RESID 53 (N): CA 54.805 54.805 53.539 1.266 RESID 53 (N): CB 36.763 36.763 37.909 -1.146 RESID 53 (N): H 7.893 7.893 8.744 -0.851 RESID 54 (K): N 113.123 113.123 118.324 -5.201 RESID 54 (K): HA 4.235 4.235 4.279 -0.044 RESID 54 (K): CA 54.263 54.263 55.316 -1.053 RESID 54 (K): CB 33.545 33.545 32.957 0.588 RESID 54 (K): H 8.082 8.082 7.353 0.729 RESID 55 (L): N 120.215 120.215 120.302 -0.087 RESID 55 (L): HA 4.655 4.655 4.540 0.115 RESID 55 (L): CA 55.267 55.267 54.952 0.315 RESID 55 (L): CB 46.377 46.377 43.582 2.795 RESID 55 (L): H 6.882 6.882 7.332 -0.450 RESID 56 (D): N 120.831 120.831 127.650 -6.819 RESID 56 (D): HA 4.392 4.392 4.683 -0.291 RESID 56 (D): CA 53.666 53.666 53.456 0.210 RESID 56 (D): CB 42.315 42.315 42.360 -0.045 RESID 56 (D): H 8.078 8.078 8.473 -0.395 RESID 57 (K): N 115.203 115.203 118.892 -3.689 RESID 57 (K): HA 3.365 3.365 4.192 -0.827 RESID 57 (K): CA 58.652 58.652 59.288 -0.636 RESID 57 (K): CB 31.318 31.318 32.079 -0.761 RESID 57 (K): H 7.958 7.958 8.614 -0.656 RESID 58 (D): N 118.074 118.074 117.171 0.903 RESID 58 (D): HA 4.957 4.957 4.414 0.543 RESID 58 (D): CA 54.283 54.283 54.903 -0.620 RESID 58 (D): CB 43.059 43.059 40.865 2.194 RESID 58 (D): H 8.336 8.336 8.196 0.140 RESID 59 (N): N 119.835 119.835 119.050 0.785 RESID 59 (N): HA 4.960 4.960 4.752 0.208 RESID 59 (N): CA 52.729 52.729 53.524 -0.795 RESID 59 (N): CB 38.877 38.877 38.794 0.083 RESID 59 (N): H 7.850 7.850 8.145 -0.295 RESID 60 (L): N 125.541 125.541 121.836 3.705 RESID 60 (L): HA 4.560 4.560 5.013 -0.453 RESID 60 (L): CA 54.248 54.248 56.670 -2.422 RESID 60 (L): CB 42.190 42.190 42.433 -0.243 RESID 60 (L): H 8.995 8.995 8.241 0.754 RESID 61 (S): N 114.344 114.344 117.210 -2.866 RESID 61 (S): HA 4.159 4.159 4.310 -0.151 RESID 61 (S): CA 62.002 62.002 61.480 0.522 RESID 61 (S): CB 62.987 62.987 62.774 0.213 RESID 61 (S): H 7.880 7.880 8.304 -0.424 RESID 62 (Y): N 125.087 125.087 121.562 3.525 RESID 62 (Y): HA 4.299 4.299 4.239 0.060 RESID 62 (Y): CA 62.205 62.205 61.394 0.811 RESID 62 (Y): CB 38.925 38.925 38.490 0.435 RESID 62 (Y): H 8.765 8.765 8.354 0.411 RESID 63 (I): N 111.338 111.338 116.216 -4.878 RESID 63 (I): HA 3.642 3.642 3.781 -0.139 RESID 63 (I): CA 65.118 65.118 64.150 0.968 RESID 63 (I): CB 37.383 37.383 38.143 -0.760 RESID 63 (I): H 7.631 7.631 7.829 -0.198 RESID 64 (E): N 121.049 121.049 122.155 -1.106 RESID 64 (E): HA 3.725 3.725 4.105 -0.380 RESID 64 (E): CA 60.895 60.895 60.193 0.702 RESID 64 (E): CB 30.238 30.238 29.642 0.596 RESID 64 (E): H 7.987 7.987 8.498 -0.511 RESID 65 (H): N 117.657 117.657 119.174 -1.517 RESID 65 (H): HA 4.438 4.438 4.289 0.149 RESID 65 (H): CA 59.022 59.022 59.451 -0.429 RESID 65 (H): CB 28.587 28.587 29.567 -0.980 RESID 65 (H): H 7.513 7.513 7.956 -0.443 RESID 66 (I): N 118.281 118.281 118.952 -0.671 RESID 66 (I): HA 3.427 3.427 3.411 0.016 RESID 66 (I): CA 61.738 61.738 63.552 -1.814 RESID 66 (I): CB 35.086 35.086 36.221 -1.135 RESID 66 (I): H 7.924 7.924 7.408 0.516 RESID 67 (F): N 121.084 121.084 116.773 4.311 RESID 67 (F): HA 4.466 4.466 4.170 0.296 RESID 67 (F): CA 57.682 57.682 61.253 -3.571 RESID 67 (F): CB 36.678 36.678 37.748 -1.070 RESID 67 (F): H 8.737 8.737 7.943 0.794 RESID 68 (E): N 120.739 120.739 119.854 0.885 RESID 68 (E): HA 4.086 4.086 4.096 -0.010 RESID 68 (E): CA 60.100 60.100 59.030 1.070 RESID 68 (E): CB 29.735 29.735 29.989 -0.254 RESID 68 (E): H 8.228 8.228 7.400 0.828 RESID 69 (I): N 117.535 117.535 114.741 2.794 RESID 69 (I): HA 4.040 4.040 3.927 0.113 RESID 69 (I): CA 64.231 64.231 63.125 1.106 RESID 69 (I): CB 37.627 37.627 38.036 -0.409 RESID 69 (I): H 8.393 8.393 7.891 0.502 RESID 70 (S): N 115.058 115.058 116.290 -1.232 RESID 70 (S): HA 4.419 4.419 4.327 0.092 RESID 70 (S): CA 58.502 58.502 57.930 0.572 RESID 70 (S): CB 63.029 63.029 64.329 -1.300 RESID 70 (S): H 7.857 7.857 7.836 0.021 RESID 71 (R): N 115.621 115.621 126.170 -10.549 RESID 71 (R): HA 3.902 3.902 4.296 -0.394 RESID 71 (R): CA 56.452 56.452 55.790 0.662 RESID 71 (R): CB 26.350 26.350 27.698 -1.348 RESID 71 (R): H 7.753 7.753 8.652 -0.899 RESID 72 (R): N 115.226 115.226 119.401 -4.175 RESID 72 (R): HA 5.074 5.074 4.919 0.155 RESID 72 (R): CA 49.613 49.613 53.394 -3.781 RESID 72 (R): CB 28.562 28.562 30.428 -1.866 RESID 72 (R): H 8.006 8.006 8.273 -0.267 RESID 73 (P): HA 4.337 4.337 4.471 -0.134 RESID 73 (P): CA 64.698 64.698 64.862 -0.164 RESID 73 (P): CB 31.329 31.329 31.927 -0.598 RESID 74 (D): N 118.600 118.600 117.807 0.793 RESID 74 (D): HA 4.180 4.180 4.435 -0.255 RESID 74 (D): CA 55.990 55.990 57.719 -1.730 RESID 74 (D): CB 38.035 38.035 40.207 -2.172 RESID 74 (D): H 9.152 9.152 8.698 0.454 RESID 75 (L): N 120.762 120.762 119.894 0.868 RESID 75 (L): HA 3.907 3.907 3.941 -0.034 RESID 75 (L): CA 56.362 56.362 57.174 -0.812 RESID 75 (L): CB 38.639 38.639 41.231 -2.592 RESID 75 (L): H 7.044 7.044 7.447 -0.403 RESID 76 (L): N 118.917 118.917 120.639 -1.722 RESID 76 (L): HA 4.118 4.118 3.988 0.130 RESID 76 (L): CA 58.853 58.853 58.845 0.008 RESID 76 (L): CB 42.606 42.606 41.410 1.196 RESID 76 (L): H 7.850 7.850 7.579 0.271 RESID 77 (T): N 114.574 114.574 115.863 -1.289 RESID 77 (T): HA 3.830 3.830 3.912 -0.082 RESID 77 (T): CA 66.882 66.882 67.105 -0.222 RESID 77 (T): CB 68.991 68.991 68.377 0.614 RESID 77 (T): H 8.287 8.287 8.183 0.104 RESID 78 (M): N 118.873 118.873 119.658 -0.785 RESID 78 (M): HA 4.155 4.155 4.189 -0.034 RESID 78 (M): CA 59.838 59.838 57.579 2.259 RESID 78 (M): CB 32.697 32.697 31.391 1.306 RESID 78 (M): H 7.032 7.032 7.577 -0.545 RESID 79 (V): N 120.046 120.046 120.176 -0.130 RESID 79 (V): HA 3.721 3.721 3.777 -0.056 RESID 79 (V): CA 66.981 66.981 67.471 -0.490 RESID 79 (V): CB 32.032 32.032 31.573 0.459 RESID 79 (V): H 7.633 7.633 7.724 -0.091 RESID 80 (V): N 121.510 121.510 121.440 0.070 RESID 80 (V): HA 3.541 3.541 3.622 -0.081 RESID 80 (V): CA 67.105 67.105 67.173 -0.068 RESID 80 (V): CB 31.847 31.847 31.462 0.385 RESID 80 (V): H 8.601 8.601 8.726 -0.125 RESID 81 (D): N 121.760 121.760 120.268 1.492 RESID 81 (D): HA 4.353 4.353 4.333 0.020 RESID 81 (D): CA 57.676 57.676 57.237 0.439 RESID 81 (D): CB 40.571 40.571 40.660 -0.089 RESID 81 (D): H 8.677 8.677 8.649 0.028 RESID 82 (Y): N 121.025 121.025 121.262 -0.237 RESID 82 (Y): HA 4.187 4.187 4.064 0.123 RESID 82 (Y): CA 61.503 61.503 61.321 0.182 RESID 82 (Y): CB 38.623 38.623 38.492 0.131 RESID 82 (Y): H 7.608 7.608 8.118 -0.510 RESID 83 (R): N 119.379 119.379 118.872 0.507 RESID 83 (R): HA 3.671 3.671 3.668 0.003 RESID 83 (R): CA 59.877 59.877 59.598 0.279 RESID 83 (R): CB 30.378 30.378 29.706 0.672 RESID 83 (R): H 8.596 8.596 8.641 -0.045 RESID 84 (T): N 113.330 113.330 116.225 -2.895 RESID 84 (T): HA 3.946 3.946 3.980 -0.034 RESID 84 (T): CA 65.316 65.316 66.970 -1.654 RESID 84 (T): CB 69.273 69.273 68.738 0.535 RESID 84 (T): H 8.305 8.305 8.040 0.265 RESID 85 (R): N 121.457 121.457 122.406 -0.949 RESID 85 (R): HA 4.057 4.057 4.076 -0.019 RESID 85 (R): CA 58.905 58.905 58.854 0.051 RESID 85 (R): CB 30.805 30.805 28.967 1.838 RESID 85 (R): H 7.949 7.949 8.380 -0.431 RESID 86 (V): N 117.232 117.232 120.005 -2.773 RESID 86 (V): HA 3.797 3.797 3.659 0.138 RESID 86 (V): CA 64.264 64.264 66.916 -2.652 RESID 86 (V): CB 31.707 31.707 31.488 0.219 RESID 86 (V): H 7.962 7.962 7.809 0.153 RESID 87 (L): N 120.870 120.870 120.760 0.110 RESID 87 (L): HA 4.158 4.158 3.907 0.251 RESID 87 (L): CA 56.056 56.056 57.874 -1.818 RESID 87 (L): CB 41.733 41.733 41.566 0.167 RESID 87 (L): H 7.463 7.463 7.313 0.150 RESID 88 (K): N 118.925 118.925 119.563 -0.638 RESID 88 (K): HA 4.168 4.168 4.151 0.017 RESID 88 (K): CA 56.689 56.689 58.292 -1.603 RESID 88 (K): CB 32.122 32.122 32.623 -0.501 RESID 88 (K): H 7.602 7.602 8.040 -0.438 RESID 89 (I): N 120.845 120.845 119.378 1.467 RESID 89 (I): HA 4.049 4.049 3.869 0.180 RESID 89 (I): CA 61.867 61.867 62.881 -1.014 RESID 89 (I): CB 38.660 38.660 38.515 0.145 RESID 89 (I): H 7.882 7.882 7.838 0.044 N HA C CA CB H RESID 3 (E): 1.001 0.060 ----- -0.069 0.466 -0.692 RESID 4 (Y): 3.217 0.454 ----- 0.280 0.663 0.035 RESID 5 (G): -0.619 ----- ----- -0.434 ----- -0.271 RESID 6 (T): 1.197 -0.140 ----- 0.681 0.058 -0.170 RESID 7 (L): 0.510 0.405 ----- 0.212 -0.974 -0.677 RESID 8 (L): -2.499 -0.147 ----- 0.185 0.257 -0.456 RESID 9 (Q): 1.253 -0.111 ----- 0.066 1.209 -0.002 RESID 10 (D): 1.989 -0.026 ----- 0.368 -0.370 0.483 RESID 11 (L): 1.783 -0.287 ----- 0.276 2.224 1.039 RESID 12 (T): -1.967 -0.191 ----- 0.786 -0.022 0.303 RESID 13 (N): 1.652 -0.000 ----- -0.941 -0.050 -0.005 RESID 14 (N): 1.954 0.102 ----- 0.033 1.968 0.199 RESID 15 (I): -0.363 0.601 ----- 0.014 4.270 0.197 RESID 16 (T): 0.550 0.032 ----- 0.564 0.127 0.826 RESID 17 (L): -3.891 0.065 ----- -0.243 -0.612 -0.287 RESID 18 (E): 0.780 -0.013 ----- 0.275 -0.007 -0.140 RESID 19 (D): 0.532 -0.191 ----- -0.666 0.941 -0.787 RESID 20 (L): 0.049 -0.396 ----- -1.304 -0.622 0.188 RESID 21 (E): -1.447 0.072 ----- -0.328 -0.182 -0.387 RESID 22 (Q): -1.781 -0.013 ----- -0.318 -0.350 -0.645 RESID 23 (L): 1.237 -0.139 ----- 0.039 -1.743 -0.027 RESID 24 (K): -2.818 0.040 ----- 1.125 -0.041 -0.020 RESID 25 (S): 0.359 -0.000 ----- 0.121 -0.477 -0.107 RESID 26 (A): -1.179 0.173 ----- -0.454 0.397 -0.206 RESID 27 (C): -1.488 0.329 ----- -0.896 2.057 -0.710 RESID 28 (K): -1.957 -0.060 ----- -0.679 -0.370 0.227 RESID 29 (E): 1.733 -0.032 ----- -0.197 -0.829 0.034 RESID 30 (D): -0.439 -0.153 ----- 0.425 -0.325 0.428 RESID 31 (I): -5.109 -0.348 ----- 0.834 -1.194 -0.894 RESID 32 (P): ----- -0.125 ----- -0.134 0.108 ----- RESID 33 (S): 0.229 0.212 ----- -1.451 -0.203 -0.128 RESID 34 (E): 1.152 0.017 ----- -0.674 -0.723 0.685 RESID 35 (K): 0.099 0.354 ----- -2.172 0.663 -0.139 RESID 36 (S): -1.337 -0.322 ----- -0.217 -0.046 -0.736 RESID 37 (E): -0.997 -0.006 ----- -0.873 0.056 0.440 RESID 38 (E): -0.829 0.017 ----- -0.891 0.340 -0.052 RESID 39 (I): -1.389 -0.138 ----- -0.237 1.896 0.016 RESID 40 (T): -2.683 0.126 ----- -1.549 1.140 -0.181 RESID 41 (T): -4.413 0.070 ----- -1.365 2.913 -0.230 RESID 42 (G): -2.779 ----- ----- 0.423 ----- 0.173 RESID 43 (S): -2.847 -0.019 ----- -0.275 -0.712 -0.150 RESID 44 (A): -0.267 0.069 ----- -0.548 1.169 -0.323 RESID 45 (W): 2.372 -0.194 ----- 1.724 -1.678 0.421 RESID 46 (F): -1.488 0.276 ----- -0.294 -0.130 0.323 RESID 47 (S): -1.859 -0.004 ----- 0.254 0.273 -0.325 RESID 48 (F): 0.095 0.031 ----- 0.877 0.129 0.273 RESID 49 (L): 0.104 0.275 ----- 0.230 0.209 -0.242 RESID 50 (E): 3.268 0.368 ----- 0.401 1.155 0.053 RESID 51 (S): 2.787 -0.129 ----- 0.098 -0.754 0.676 RESID 52 (H): -0.108 -0.178 ----- 2.589 -2.689 -0.296 RESID 53 (N): -5.064 -0.193 ----- 1.266 -1.146 -0.851 RESID 54 (K): -5.201 -0.044 ----- -1.053 0.588 0.729 RESID 55 (L): -0.087 0.115 ----- 0.315 2.795 -0.450 RESID 56 (D): -6.819 -0.291 ----- 0.210 -0.045 -0.395 RESID 57 (K): -3.689 -0.827 ----- -0.636 -0.761 -0.656 RESID 58 (D): 0.903 0.543 ----- -0.620 2.194 0.140 RESID 59 (N): 0.785 0.208 ----- -0.795 0.083 -0.295 RESID 60 (L): 3.705 -0.453 ----- -2.422 -0.243 0.754 RESID 61 (S): -2.866 -0.151 ----- 0.522 0.213 -0.424 RESID 62 (Y): 3.525 0.060 ----- 0.811 0.435 0.411 RESID 63 (I): -4.878 -0.139 ----- 0.968 -0.760 -0.198 RESID 64 (E): -1.106 -0.380 ----- 0.702 0.596 -0.511 RESID 65 (H): -1.517 0.149 ----- -0.429 -0.980 -0.443 RESID 66 (I): -0.671 0.016 ----- -1.814 -1.135 0.516 RESID 67 (F): 4.311 0.296 ----- -3.571 -1.070 0.794 RESID 68 (E): 0.885 -0.010 ----- 1.070 -0.254 0.828 RESID 69 (I): 2.794 0.113 ----- 1.106 -0.409 0.502 RESID 70 (S): -1.232 0.092 ----- 0.572 -1.300 0.021 RESID 71 (R): -10.549 -0.394 ----- 0.662 -1.348 -0.899 RESID 72 (R): -4.175 0.155 ----- -3.781 -1.866 -0.267 RESID 73 (P): ----- -0.134 ----- -0.164 -0.598 ----- RESID 74 (D): 0.793 -0.255 ----- -1.730 -2.172 0.454 RESID 75 (L): 0.868 -0.034 ----- -0.812 -2.592 -0.403 RESID 76 (L): -1.722 0.130 ----- 0.008 1.196 0.271 RESID 77 (T): -1.289 -0.082 ----- -0.222 0.614 0.104 RESID 78 (M): -0.785 -0.034 ----- 2.259 1.306 -0.545 RESID 79 (V): -0.130 -0.056 ----- -0.490 0.459 -0.091 RESID 80 (V): 0.070 -0.081 ----- -0.068 0.385 -0.125 RESID 81 (D): 1.492 0.020 ----- 0.439 -0.089 0.028 RESID 82 (Y): -0.237 0.123 ----- 0.182 0.131 -0.510 RESID 83 (R): 0.507 0.003 ----- 0.279 0.672 -0.045 RESID 84 (T): -2.895 -0.034 ----- -1.654 0.535 0.265 RESID 85 (R): -0.949 -0.019 ----- 0.051 1.838 -0.431 RESID 86 (V): -2.773 0.138 ----- -2.652 0.219 0.153 RESID 87 (L): 0.110 0.251 ----- -1.818 0.167 0.150 RESID 88 (K): -0.638 0.017 ----- -1.603 -0.501 -0.438 RESID 89 (I): 1.467 0.180 ----- -1.014 0.145 0.044 DATA CS_STAT_INFO N RMS: 2.526 ppm Count: 86 Average Difference: 0.620 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 86 Average Difference: 0.002 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 88 Average Difference: 0.234 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 86 Average Difference: -0.089 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 86 Average Difference: 0.050 +/- 0.441 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.945 -0.561 RESID 2 (A): HA 4.199 4.199 4.114 0.085 RESID 2 (A): CA 54.652 54.652 55.296 -0.644 RESID 2 (A): CB 18.385 18.385 18.564 -0.179 RESID 2 (A): H 8.326 8.326 8.830 -0.504 RESID 3 (E): N 118.800 118.800 118.261 0.539 RESID 3 (E): HA 4.198 4.198 4.104 0.094 RESID 3 (E): CA 59.404 59.404 59.655 -0.251 RESID 3 (E): CB 29.556 29.556 28.919 0.637 RESID 3 (E): H 8.411 8.411 9.111 -0.700 RESID 4 (Y): N 123.838 123.838 120.530 3.308 RESID 4 (Y): HA 4.004 4.004 3.624 0.380 RESID 4 (Y): CA 60.632 60.632 60.182 0.450 RESID 4 (Y): CB 38.402 38.402 37.711 0.692 RESID 4 (Y): H 8.448 8.448 8.312 0.136 RESID 5 (G): N 105.816 105.816 106.229 -0.413 RESID 5 (G): CA 47.142 47.142 47.411 -0.269 RESID 5 (G): H 8.250 8.250 8.353 -0.103 RESID 6 (T): N 119.523 119.523 119.306 0.217 RESID 6 (T): HA 3.802 3.802 3.863 -0.061 RESID 6 (T): CA 66.449 66.449 65.751 0.698 RESID 6 (T): CB 68.391 68.391 68.923 -0.532 RESID 6 (T): H 7.868 7.868 7.838 0.030 RESID 7 (L): N 123.502 123.502 123.161 0.341 RESID 7 (L): HA 4.239 4.239 3.990 0.249 RESID 7 (L): CA 58.225 58.225 57.941 0.284 RESID 7 (L): CB 39.753 39.753 40.834 -1.081 RESID 7 (L): H 7.594 7.594 8.152 -0.558 RESID 8 (L): N 115.222 115.222 117.675 -2.453 RESID 8 (L): HA 3.273 3.273 3.340 -0.067 RESID 8 (L): CA 58.134 58.134 58.120 0.014 RESID 8 (L): CB 40.136 40.136 39.952 0.184 RESID 8 (L): H 7.654 7.654 7.862 -0.208 RESID 9 (Q): N 120.743 120.743 119.014 1.729 RESID 9 (Q): HA 3.879 3.879 3.953 -0.074 RESID 9 (Q): CA 58.776 58.776 59.161 -0.385 RESID 9 (Q): CB 28.928 28.928 27.991 0.937 RESID 9 (Q): H 7.688 7.688 7.521 0.167 RESID 10 (D): N 122.554 122.554 120.846 1.708 RESID 10 (D): HA 4.333 4.333 4.331 0.002 RESID 10 (D): CA 57.677 57.677 57.370 0.307 RESID 10 (D): CB 39.937 39.937 40.295 -0.358 RESID 10 (D): H 8.656 8.656 8.147 0.509 RESID 11 (L): N 119.408 119.408 116.962 2.446 RESID 11 (L): HA 3.886 3.886 4.196 -0.310 RESID 11 (L): CA 58.485 58.485 58.135 0.350 RESID 11 (L): CB 43.253 43.253 40.821 2.432 RESID 11 (L): H 8.805 8.805 7.590 1.215 RESID 12 (T): N 113.945 113.945 115.652 -1.707 RESID 12 (T): HA 3.875 3.875 4.095 -0.220 RESID 12 (T): CA 67.829 67.829 66.031 1.798 RESID 12 (T): CB 68.521 68.521 68.163 0.358 RESID 12 (T): H 8.305 8.305 8.023 0.282 RESID 13 (N): N 119.138 119.138 118.712 0.426 RESID 13 (N): HA 4.590 4.590 4.615 -0.025 RESID 13 (N): CA 54.650 54.650 55.602 -0.952 RESID 13 (N): CB 38.263 38.263 38.309 -0.046 RESID 13 (N): H 8.180 8.180 8.581 -0.401 RESID 14 (N): N 117.905 117.905 116.648 1.257 RESID 14 (N): HA 4.826 4.826 4.712 0.114 RESID 14 (N): CA 53.358 53.358 53.464 -0.106 RESID 14 (N): CB 41.458 41.458 39.719 1.739 RESID 14 (N): H 7.778 7.778 7.539 0.239 RESID 15 (I): N 120.690 120.690 119.935 0.755 RESID 15 (I): HA 4.711 4.711 4.109 0.602 RESID 15 (I): CA 60.877 60.877 60.718 0.160 RESID 15 (I): CB 41.344 41.344 37.253 4.091 RESID 15 (I): H 7.234 7.234 7.455 -0.221 RESID 16 (T): N 120.066 120.066 118.150 1.916 RESID 16 (T): HA 4.536 4.536 4.569 -0.034 RESID 16 (T): CA 60.804 60.804 60.024 0.780 RESID 16 (T): CB 71.263 71.263 71.402 -0.139 RESID 16 (T): H 9.188 9.188 8.321 0.867 RESID 17 (L): N 121.043 121.043 124.391 -3.348 RESID 17 (L): HA 3.996 3.996 3.892 0.104 RESID 17 (L): CA 58.693 58.693 58.736 -0.043 RESID 17 (L): CB 41.327 41.327 41.814 -0.487 RESID 17 (L): H 8.662 8.662 9.000 -0.338 RESID 18 (E): N 118.968 118.968 118.404 0.564 RESID 18 (E): HA 3.947 3.947 3.942 0.005 RESID 18 (E): CA 59.986 59.986 59.769 0.217 RESID 18 (E): CB 29.148 29.148 29.113 0.035 RESID 18 (E): H 8.374 8.374 8.576 -0.202 RESID 19 (D): N 121.542 121.542 121.115 0.427 RESID 19 (D): HA 4.143 4.143 4.332 -0.189 RESID 19 (D): CA 56.591 56.591 57.246 -0.655 RESID 19 (D): CB 41.312 41.312 40.378 0.934 RESID 19 (D): H 7.857 7.857 8.563 -0.706 RESID 20 (L): N 120.904 120.904 120.865 0.039 RESID 20 (L): HA 3.417 3.417 3.776 -0.359 RESID 20 (L): CA 56.914 56.914 58.032 -1.118 RESID 20 (L): CB 41.102 41.102 41.631 -0.529 RESID 20 (L): H 8.412 8.412 8.195 0.217 RESID 21 (E): N 117.187 117.187 118.487 -1.300 RESID 21 (E): HA 3.798 3.798 3.760 0.038 RESID 21 (E): CA 59.271 59.271 59.699 -0.428 RESID 21 (E): CB 28.917 28.917 28.860 0.057 RESID 21 (E): H 7.462 7.462 8.109 -0.647 RESID 22 (Q): N 118.617 118.617 120.205 -1.588 RESID 22 (Q): HA 4.019 4.019 4.044 -0.025 RESID 22 (Q): CA 58.587 58.587 58.788 -0.201 RESID 22 (Q): CB 28.235 28.235 28.558 -0.323 RESID 22 (Q): H 7.135 7.135 8.035 -0.900 RESID 23 (L): N 121.325 121.325 120.653 0.672 RESID 23 (L): HA 3.705 3.705 3.906 -0.201 RESID 23 (L): CA 57.785 57.785 57.341 0.444 RESID 23 (L): CB 39.620 39.620 41.234 -1.614 RESID 23 (L): H 7.833 7.833 8.061 -0.228 RESID 24 (K): N 116.045 116.045 118.800 -2.755 RESID 24 (K): HA 3.650 3.650 3.700 -0.050 RESID 24 (K): CA 60.545 60.545 58.586 1.959 RESID 24 (K): CB 31.812 31.812 31.584 0.228 RESID 24 (K): H 8.307 8.307 8.231 0.076 RESID 25 (S): N 116.071 116.071 115.030 1.041 RESID 25 (S): HA 4.111 4.111 4.165 -0.054 RESID 25 (S): CA 61.557 61.557 61.375 0.182 RESID 25 (S): CB 62.565 62.565 62.808 -0.243 RESID 25 (S): H 7.781 7.781 7.954 -0.173 RESID 26 (A): N 123.448 123.448 124.497 -1.049 RESID 26 (A): HA 4.175 4.175 4.103 0.072 RESID 26 (A): CA 54.249 54.249 54.878 -0.629 RESID 26 (A): CB 18.713 18.713 18.373 0.340 RESID 26 (A): H 7.735 7.735 8.093 -0.358 RESID 27 (C): N 113.480 113.480 115.084 -1.604 RESID 27 (C): HA 4.631 4.631 4.322 0.309 RESID 27 (C): CA 59.381 59.381 59.362 0.019 RESID 27 (C): CB 28.634 28.634 25.883 2.751 RESID 27 (C): H 7.390 7.390 8.309 -0.919 RESID 28 (K): N 118.354 118.354 120.360 -2.006 RESID 28 (K): HA 3.945 3.945 4.011 -0.066 RESID 28 (K): CA 58.420 58.420 59.531 -1.111 RESID 28 (K): CB 31.547 31.547 32.133 -0.586 RESID 28 (K): H 7.634 7.634 7.284 0.350 RESID 29 (E): N 118.875 118.875 116.734 2.141 RESID 29 (E): HA 4.157 4.157 4.216 -0.059 RESID 29 (E): CA 58.240 58.240 58.209 0.031 RESID 29 (E): CB 28.864 28.864 29.841 -0.977 RESID 29 (E): H 8.552 8.552 8.299 0.253 RESID 30 (D): N 117.610 117.610 118.297 -0.687 RESID 30 (D): HA 4.588 4.588 4.773 -0.185 RESID 30 (D): CA 55.883 55.883 55.803 0.080 RESID 30 (D): CB 41.527 41.527 42.117 -0.590 RESID 30 (D): H 7.962 7.962 8.233 -0.271 RESID 31 (I): N 116.930 116.930 121.518 -4.588 RESID 31 (I): HA 4.367 4.367 4.726 -0.359 RESID 31 (I): CA 58.033 58.033 57.198 0.835 RESID 31 (I): CB 38.769 38.769 40.363 -1.594 RESID 31 (I): H 7.317 7.317 8.333 -1.016 RESID 32 (P): HA 4.461 4.461 4.603 -0.142 RESID 32 (P): CA 62.845 62.845 63.038 -0.193 RESID 32 (P): CB 32.514 32.514 32.416 0.098 RESID 33 (S): N 119.808 119.808 119.987 -0.179 RESID 33 (S): HA 4.141 4.141 3.941 0.200 RESID 33 (S): CA 61.125 61.125 62.688 -1.562 RESID 33 (S): CB 63.000 63.000 63.153 -0.153 RESID 33 (S): H 8.778 8.778 8.931 -0.153 RESID 34 (E): N 120.906 120.906 120.350 0.556 RESID 34 (E): HA 4.205 4.205 4.065 0.140 RESID 34 (E): CA 58.700 58.700 59.180 -0.480 RESID 34 (E): CB 28.712 28.712 29.357 -0.645 RESID 34 (E): H 9.336 9.336 8.637 0.699 RESID 35 (K): N 117.698 117.698 116.762 0.936 RESID 35 (K): HA 4.347 4.347 4.052 0.295 RESID 35 (K): CA 55.460 55.460 57.460 -2.000 RESID 35 (K): CB 32.257 32.257 31.943 0.314 RESID 35 (K): H 7.659 7.659 7.731 -0.072 RESID 36 (S): N 114.472 114.472 115.342 -0.870 RESID 36 (S): HA 3.652 3.652 4.061 -0.409 RESID 36 (S): CA 61.450 61.450 61.538 -0.088 RESID 36 (S): CB 62.820 62.820 62.943 -0.123 RESID 36 (S): H 7.732 7.732 8.461 -0.729 RESID 37 (E): N 118.258 118.258 120.720 -2.462 RESID 37 (E): HA 3.970 3.970 4.055 -0.085 RESID 37 (E): CA 58.113 58.113 58.803 -0.690 RESID 37 (E): CB 29.544 29.544 29.544 -0.000 RESID 37 (E): H 8.187 8.187 7.723 0.464 RESID 38 (E): N 115.652 115.652 116.829 -1.177 RESID 38 (E): HA 4.196 4.196 4.209 -0.013 RESID 38 (E): CA 56.494 56.494 56.980 -0.486 RESID 38 (E): CB 30.102 30.102 29.566 0.536 RESID 38 (E): H 7.472 7.472 7.616 -0.144 RESID 39 (I): N 121.367 121.367 122.528 -1.161 RESID 39 (I): HA 3.985 3.985 4.082 -0.097 RESID 39 (I): CA 60.919 60.919 60.964 -0.045 RESID 39 (I): CB 37.404 37.404 36.036 1.368 RESID 39 (I): H 7.504 7.504 7.190 0.314 RESID 40 (T): N 115.102 115.102 116.527 -1.425 RESID 40 (T): HA 4.459 4.459 4.302 0.157 RESID 40 (T): CA 61.169 61.169 62.613 -1.444 RESID 40 (T): CB 69.913 69.913 69.264 0.649 RESID 40 (T): H 8.173 8.173 7.772 0.401 RESID 41 (T): N 108.664 108.664 113.606 -4.942 RESID 41 (T): HA 4.602 4.602 4.464 0.138 RESID 41 (T): CA 59.116 59.116 60.695 -1.579 RESID 41 (T): CB 73.442 73.442 70.533 2.909 RESID 41 (T): H 7.104 7.104 7.368 -0.264 RESID 42 (G): N 109.200 109.200 111.948 -2.748 RESID 42 (G): CA 47.511 47.511 47.122 0.389 RESID 42 (G): H 9.196 9.196 9.032 0.164 RESID 43 (S): N 114.564 114.564 117.227 -2.663 RESID 43 (S): HA 4.360 4.360 4.415 -0.055 RESID 43 (S): CA 61.523 61.523 61.989 -0.466 RESID 43 (S): CB 62.448 62.448 63.076 -0.628 RESID 43 (S): H 8.208 8.208 8.379 -0.171 RESID 44 (A): N 123.757 123.757 124.488 -0.731 RESID 44 (A): HA 4.281 4.281 4.210 0.071 RESID 44 (A): CA 54.526 54.526 54.923 -0.397 RESID 44 (A): CB 19.333 19.333 18.284 1.049 RESID 44 (A): H 7.964 7.964 8.057 -0.093 RESID 45 (W): N 122.904 122.904 120.276 2.628 RESID 45 (W): HA 4.228 4.228 4.389 -0.161 RESID 45 (W): CA 61.630 61.630 60.641 0.989 RESID 45 (W): CB 27.524 27.524 29.242 -1.718 RESID 45 (W): H 8.001 8.001 7.777 0.224 RESID 46 (F): N 116.699 116.699 118.678 -1.979 RESID 46 (F): HA 3.886 3.886 3.626 0.260 RESID 46 (F): CA 61.692 61.692 61.938 -0.246 RESID 46 (F): CB 37.845 37.845 38.018 -0.173 RESID 46 (F): H 8.250 8.250 7.868 0.382 RESID 47 (S): N 113.740 113.740 115.876 -2.136 RESID 47 (S): HA 4.419 4.419 4.430 -0.011 RESID 47 (S): CA 61.723 61.723 61.584 0.139 RESID 47 (S): CB 62.769 62.769 62.553 0.215 RESID 47 (S): H 8.331 8.331 8.863 -0.531 RESID 48 (F): N 124.310 124.310 124.101 0.209 RESID 48 (F): HA 4.252 4.252 4.173 0.078 RESID 48 (F): CA 61.787 61.787 61.146 0.641 RESID 48 (F): CB 38.931 38.931 38.830 0.102 RESID 48 (F): H 8.175 8.175 8.093 0.082 RESID 49 (L): N 120.565 120.565 120.559 0.006 RESID 49 (L): HA 3.522 3.522 3.442 0.080 RESID 49 (L): CA 58.233 58.233 58.032 0.201 RESID 49 (L): CB 41.525 41.525 41.339 0.186 RESID 49 (L): H 8.212 8.212 8.381 -0.169 RESID 50 (E): N 120.639 120.639 117.817 2.822 RESID 50 (E): HA 4.576 4.576 4.269 0.307 RESID 50 (E): CA 59.176 59.176 58.886 0.290 RESID 50 (E): CB 30.624 30.624 29.477 1.147 RESID 50 (E): H 8.702 8.702 8.705 -0.003 RESID 51 (S): N 116.044 116.044 113.136 2.908 RESID 51 (S): HA 4.178 4.178 4.273 -0.095 RESID 51 (S): CA 60.575 60.575 60.467 0.108 RESID 51 (S): CB 62.881 62.881 63.611 -0.730 RESID 51 (S): H 8.272 8.272 7.626 0.646 RESID 52 (H): N 118.134 118.134 118.249 -0.115 RESID 52 (H): HA 4.404 4.404 4.551 -0.147 RESID 52 (H): CA 56.417 56.417 53.786 2.631 RESID 52 (H): CB 28.420 28.420 31.217 -2.797 RESID 52 (H): H 7.217 7.217 7.386 -0.169 RESID 53 (N): N 113.597 113.597 119.166 -5.569 RESID 53 (N): HA 4.510 4.510 4.678 -0.168 RESID 53 (N): CA 54.805 54.805 53.511 1.294 RESID 53 (N): CB 36.763 36.763 37.908 -1.145 RESID 53 (N): H 7.893 7.893 8.756 -0.863 RESID 54 (K): N 113.123 113.123 118.677 -5.554 RESID 54 (K): HA 4.235 4.235 4.337 -0.102 RESID 54 (K): CA 54.263 54.263 55.230 -0.967 RESID 54 (K): CB 33.545 33.545 32.520 1.025 RESID 54 (K): H 8.082 8.082 7.388 0.694 RESID 55 (L): N 120.215 120.215 119.916 0.299 RESID 55 (L): HA 4.655 4.655 4.588 0.067 RESID 55 (L): CA 55.267 55.267 55.303 -0.036 RESID 55 (L): CB 46.377 46.377 43.424 2.953 RESID 55 (L): H 6.882 6.882 7.147 -0.266 RESID 56 (D): N 120.831 120.831 126.746 -5.915 RESID 56 (D): HA 4.392 4.392 4.685 -0.293 RESID 56 (D): CA 53.666 53.666 53.695 -0.029 RESID 56 (D): CB 42.315 42.315 42.486 -0.171 RESID 56 (D): H 8.078 8.078 8.362 -0.284 RESID 57 (K): N 115.203 115.203 117.326 -2.123 RESID 57 (K): HA 3.365 3.365 4.208 -0.843 RESID 57 (K): CA 58.652 58.652 58.725 -0.073 RESID 57 (K): CB 31.318 31.318 32.368 -1.050 RESID 57 (K): H 7.958 7.958 8.541 -0.583 RESID 58 (D): N 118.074 118.074 115.327 2.747 RESID 58 (D): HA 4.957 4.957 4.370 0.587 RESID 58 (D): CA 54.283 54.283 54.493 -0.210 RESID 58 (D): CB 43.059 43.059 41.291 1.768 RESID 58 (D): H 8.336 8.336 8.054 0.282 RESID 59 (N): N 119.835 119.835 118.439 1.396 RESID 59 (N): HA 4.960 4.960 4.691 0.269 RESID 59 (N): CA 52.729 52.729 53.405 -0.676 RESID 59 (N): CB 38.877 38.877 38.964 -0.087 RESID 59 (N): H 7.850 7.850 8.180 -0.330 RESID 60 (L): N 125.541 125.541 120.642 4.899 RESID 60 (L): HA 4.560 4.560 5.003 -0.443 RESID 60 (L): CA 54.248 54.248 56.809 -2.561 RESID 60 (L): CB 42.190 42.190 42.897 -0.707 RESID 60 (L): H 8.995 8.995 8.449 0.546 RESID 61 (S): N 114.344 114.344 118.771 -4.427 RESID 61 (S): HA 4.159 4.159 4.142 0.017 RESID 61 (S): CA 62.002 62.002 62.533 -0.531 RESID 61 (S): CB 62.987 62.987 62.603 0.384 RESID 61 (S): H 7.880 7.880 8.319 -0.439 RESID 62 (Y): N 125.087 125.087 121.770 3.317 RESID 62 (Y): HA 4.299 4.299 4.262 0.037 RESID 62 (Y): CA 62.205 62.205 61.461 0.744 RESID 62 (Y): CB 38.925 38.925 38.429 0.496 RESID 62 (Y): H 8.765 8.765 8.339 0.426 RESID 63 (I): N 111.338 111.338 116.198 -4.860 RESID 63 (I): HA 3.642 3.642 3.832 -0.190 RESID 63 (I): CA 65.118 65.118 64.290 0.828 RESID 63 (I): CB 37.383 37.383 38.259 -0.876 RESID 63 (I): H 7.631 7.631 7.912 -0.281 RESID 64 (E): N 121.049 121.049 122.054 -1.005 RESID 64 (E): HA 3.725 3.725 4.185 -0.460 RESID 64 (E): CA 60.895 60.895 59.990 0.905 RESID 64 (E): CB 30.238 30.238 29.332 0.906 RESID 64 (E): H 7.987 7.987 8.574 -0.587 RESID 65 (H): N 117.657 117.657 119.037 -1.380 RESID 65 (H): HA 4.438 4.438 4.287 0.151 RESID 65 (H): CA 59.022 59.022 59.487 -0.465 RESID 65 (H): CB 28.587 28.587 29.612 -1.025 RESID 65 (H): H 7.513 7.513 7.743 -0.230 RESID 66 (I): N 118.281 118.281 119.130 -0.849 RESID 66 (I): HA 3.427 3.427 3.404 0.023 RESID 66 (I): CA 61.738 61.738 63.663 -1.925 RESID 66 (I): CB 35.086 35.086 36.166 -1.080 RESID 66 (I): H 7.924 7.924 7.464 0.460 RESID 67 (F): N 121.084 121.084 116.752 4.332 RESID 67 (F): HA 4.466 4.466 4.151 0.315 RESID 67 (F): CA 57.682 57.682 61.311 -3.629 RESID 67 (F): CB 36.678 36.678 37.705 -1.027 RESID 67 (F): H 8.737 8.737 8.044 0.693 RESID 68 (E): N 120.739 120.739 119.901 0.838 RESID 68 (E): HA 4.086 4.086 4.069 0.017 RESID 68 (E): CA 60.100 60.100 59.022 1.078 RESID 68 (E): CB 29.735 29.735 29.921 -0.186 RESID 68 (E): H 8.228 8.228 7.396 0.833 RESID 69 (I): N 117.535 117.535 114.664 2.871 RESID 69 (I): HA 4.040 4.040 3.851 0.189 RESID 69 (I): CA 64.231 64.231 63.069 1.162 RESID 69 (I): CB 37.627 37.627 37.940 -0.313 RESID 69 (I): H 8.393 8.393 7.876 0.517 RESID 70 (S): N 115.058 115.058 116.444 -1.386 RESID 70 (S): HA 4.419 4.419 4.359 0.060 RESID 70 (S): CA 58.502 58.502 58.010 0.492 RESID 70 (S): CB 63.029 63.029 64.202 -1.173 RESID 70 (S): H 7.857 7.857 7.766 0.091 RESID 71 (R): N 115.621 115.621 124.899 -9.278 RESID 71 (R): HA 3.902 3.902 4.224 -0.322 RESID 71 (R): CA 56.452 56.452 56.291 0.161 RESID 71 (R): CB 26.350 26.350 27.847 -1.497 RESID 71 (R): H 7.753 7.753 8.763 -1.010 RESID 72 (R): N 115.226 115.226 119.853 -4.627 RESID 72 (R): HA 5.074 5.074 4.907 0.167 RESID 72 (R): CA 49.613 49.613 53.427 -3.814 RESID 72 (R): CB 28.562 28.562 30.768 -2.206 RESID 72 (R): H 8.006 8.006 8.396 -0.390 RESID 73 (P): HA 4.337 4.337 4.470 -0.133 RESID 73 (P): CA 64.698 64.698 65.136 -0.438 RESID 73 (P): CB 31.329 31.329 31.895 -0.566 RESID 74 (D): N 118.600 118.600 117.709 0.891 RESID 74 (D): HA 4.180 4.180 4.436 -0.256 RESID 74 (D): CA 55.990 55.990 57.268 -1.278 RESID 74 (D): CB 38.035 38.035 39.870 -1.835 RESID 74 (D): H 9.152 9.152 8.697 0.455 RESID 75 (L): N 120.762 120.762 120.054 0.708 RESID 75 (L): HA 3.907 3.907 3.973 -0.066 RESID 75 (L): CA 56.362 56.362 57.380 -1.018 RESID 75 (L): CB 38.639 38.639 41.355 -2.716 RESID 75 (L): H 7.044 7.044 7.361 -0.317 RESID 76 (L): N 118.917 118.917 120.693 -1.776 RESID 76 (L): HA 4.118 4.118 3.985 0.133 RESID 76 (L): CA 58.853 58.853 58.897 -0.044 RESID 76 (L): CB 42.606 42.606 41.591 1.015 RESID 76 (L): H 7.850 7.850 7.731 0.119 RESID 77 (T): N 114.574 114.574 116.106 -1.532 RESID 77 (T): HA 3.830 3.830 3.843 -0.013 RESID 77 (T): CA 66.882 66.882 67.083 -0.201 RESID 77 (T): CB 68.991 68.991 68.687 0.304 RESID 77 (T): H 8.287 8.287 8.350 -0.063 RESID 78 (M): N 118.873 118.873 118.457 0.416 RESID 78 (M): HA 4.155 4.155 4.169 -0.014 RESID 78 (M): CA 59.838 59.838 57.618 2.220 RESID 78 (M): CB 32.697 32.697 31.130 1.567 RESID 78 (M): H 7.032 7.032 7.780 -0.748 RESID 79 (V): N 120.046 120.046 119.640 0.406 RESID 79 (V): HA 3.721 3.721 3.778 -0.057 RESID 79 (V): CA 66.981 66.981 66.545 0.436 RESID 79 (V): CB 32.032 32.032 31.684 0.348 RESID 79 (V): H 7.633 7.633 7.491 0.142 RESID 80 (V): N 121.510 121.510 120.513 0.997 RESID 80 (V): HA 3.541 3.541 3.576 -0.035 RESID 80 (V): CA 67.105 67.105 67.543 -0.438 RESID 80 (V): CB 31.847 31.847 31.217 0.630 RESID 80 (V): H 8.601 8.601 8.735 -0.134 RESID 81 (D): N 121.760 121.760 119.964 1.796 RESID 81 (D): HA 4.353 4.353 4.329 0.024 RESID 81 (D): CA 57.676 57.676 57.569 0.107 RESID 81 (D): CB 40.571 40.571 41.008 -0.437 RESID 81 (D): H 8.677 8.677 8.414 0.263 RESID 82 (Y): N 121.025 121.025 121.634 -0.609 RESID 82 (Y): HA 4.187 4.187 4.053 0.134 RESID 82 (Y): CA 61.503 61.503 61.427 0.076 RESID 82 (Y): CB 38.623 38.623 38.384 0.239 RESID 82 (Y): H 7.608 7.608 7.950 -0.342 RESID 83 (R): N 119.379 119.379 118.853 0.526 RESID 83 (R): HA 3.671 3.671 3.630 0.041 RESID 83 (R): CA 59.877 59.877 59.502 0.375 RESID 83 (R): CB 30.378 30.378 29.612 0.766 RESID 83 (R): H 8.596 8.596 8.602 -0.006 RESID 84 (T): N 113.330 113.330 116.332 -3.002 RESID 84 (T): HA 3.946 3.946 3.978 -0.032 RESID 84 (T): CA 65.316 65.316 66.830 -1.514 RESID 84 (T): CB 69.273 69.273 68.789 0.484 RESID 84 (T): H 8.305 8.305 7.864 0.441 RESID 85 (R): N 121.457 121.457 122.296 -0.839 RESID 85 (R): HA 4.057 4.057 4.078 -0.021 RESID 85 (R): CA 58.905 58.905 58.927 -0.022 RESID 85 (R): CB 30.805 30.805 29.010 1.795 RESID 85 (R): H 7.949 7.949 8.541 -0.592 RESID 86 (V): N 117.232 117.232 119.777 -2.545 RESID 86 (V): HA 3.797 3.797 3.768 0.029 RESID 86 (V): CA 64.264 64.264 64.671 -0.407 RESID 86 (V): CB 31.707 31.707 30.619 1.089 RESID 86 (V): H 7.962 7.962 7.928 0.034 RESID 87 (L): N 120.870 120.870 121.127 -0.257 RESID 87 (L): HA 4.158 4.158 3.903 0.255 RESID 87 (L): CA 56.056 56.056 57.949 -1.893 RESID 87 (L): CB 41.733 41.733 41.467 0.266 RESID 87 (L): H 7.463 7.463 7.292 0.171 RESID 88 (K): N 118.925 118.925 117.819 1.106 RESID 88 (K): HA 4.168 4.168 4.073 0.095 RESID 88 (K): CA 56.689 56.689 58.766 -2.077 RESID 88 (K): CB 32.122 32.122 32.891 -0.769 RESID 88 (K): H 7.602 7.602 8.042 -0.440 RESID 89 (I): N 120.845 120.845 119.236 1.609 RESID 89 (I): HA 4.049 4.049 3.902 0.147 RESID 89 (I): CA 61.867 61.867 63.137 -1.270 RESID 89 (I): CB 38.660 38.660 38.566 0.094 RESID 89 (I): H 7.882 7.882 7.695 0.187 N HA C CA CB H RESID 3 (E): 0.539 0.094 ----- -0.251 0.637 -0.700 RESID 4 (Y): 3.308 0.380 ----- 0.450 0.692 0.136 RESID 5 (G): -0.413 ----- ----- -0.269 ----- -0.103 RESID 6 (T): 0.217 -0.061 ----- 0.698 -0.532 0.030 RESID 7 (L): 0.341 0.249 ----- 0.284 -1.081 -0.558 RESID 8 (L): -2.453 -0.067 ----- 0.014 0.184 -0.208 RESID 9 (Q): 1.729 -0.074 ----- -0.385 0.937 0.167 RESID 10 (D): 1.708 0.002 ----- 0.307 -0.358 0.509 RESID 11 (L): 2.446 -0.310 ----- 0.350 2.432 1.215 RESID 12 (T): -1.707 -0.220 ----- 1.798 0.358 0.282 RESID 13 (N): 0.426 -0.025 ----- -0.952 -0.046 -0.401 RESID 14 (N): 1.257 0.114 ----- -0.106 1.739 0.239 RESID 15 (I): 0.755 0.602 ----- 0.160 4.091 -0.221 RESID 16 (T): 1.916 -0.034 ----- 0.780 -0.139 0.867 RESID 17 (L): -3.348 0.104 ----- -0.043 -0.487 -0.338 RESID 18 (E): 0.564 0.005 ----- 0.217 0.035 -0.202 RESID 19 (D): 0.427 -0.189 ----- -0.655 0.934 -0.706 RESID 20 (L): 0.039 -0.359 ----- -1.118 -0.529 0.217 RESID 21 (E): -1.300 0.038 ----- -0.428 0.057 -0.647 RESID 22 (Q): -1.588 -0.025 ----- -0.201 -0.323 -0.900 RESID 23 (L): 0.672 -0.201 ----- 0.444 -1.614 -0.228 RESID 24 (K): -2.755 -0.050 ----- 1.959 0.228 0.076 RESID 25 (S): 1.041 -0.054 ----- 0.182 -0.243 -0.173 RESID 26 (A): -1.049 0.072 ----- -0.629 0.340 -0.358 RESID 27 (C): -1.604 0.309 ----- 0.019 2.751 -0.919 RESID 28 (K): -2.006 -0.066 ----- -1.111 -0.586 0.350 RESID 29 (E): 2.141 -0.059 ----- 0.031 -0.977 0.253 RESID 30 (D): -0.687 -0.185 ----- 0.080 -0.590 -0.271 RESID 31 (I): -4.588 -0.359 ----- 0.835 -1.594 -1.016 RESID 32 (P): ----- -0.142 ----- -0.193 0.098 ----- RESID 33 (S): -0.179 0.200 ----- -1.562 -0.153 -0.153 RESID 34 (E): 0.556 0.140 ----- -0.480 -0.645 0.699 RESID 35 (K): 0.936 0.295 ----- -2.000 0.314 -0.072 RESID 36 (S): -0.870 -0.409 ----- -0.088 -0.123 -0.729 RESID 37 (E): -2.462 -0.085 ----- -0.690 -0.000 0.464 RESID 38 (E): -1.177 -0.013 ----- -0.486 0.536 -0.144 RESID 39 (I): -1.161 -0.097 ----- -0.045 1.368 0.314 RESID 40 (T): -1.425 0.157 ----- -1.444 0.649 0.401 RESID 41 (T): -4.942 0.138 ----- -1.579 2.909 -0.264 RESID 42 (G): -2.748 ----- ----- 0.389 ----- 0.164 RESID 43 (S): -2.663 -0.055 ----- -0.466 -0.628 -0.171 RESID 44 (A): -0.731 0.071 ----- -0.397 1.049 -0.093 RESID 45 (W): 2.628 -0.161 ----- 0.989 -1.718 0.224 RESID 46 (F): -1.979 0.260 ----- -0.246 -0.173 0.382 RESID 47 (S): -2.136 -0.011 ----- 0.139 0.215 -0.531 RESID 48 (F): 0.209 0.078 ----- 0.641 0.102 0.082 RESID 49 (L): 0.006 0.080 ----- 0.201 0.186 -0.169 RESID 50 (E): 2.822 0.307 ----- 0.290 1.147 -0.003 RESID 51 (S): 2.908 -0.095 ----- 0.108 -0.730 0.646 RESID 52 (H): -0.115 -0.147 ----- 2.631 -2.797 -0.169 RESID 53 (N): -5.569 -0.168 ----- 1.294 -1.145 -0.863 RESID 54 (K): -5.554 -0.102 ----- -0.967 1.025 0.694 RESID 55 (L): 0.299 0.067 ----- -0.036 2.953 -0.266 RESID 56 (D): -5.915 -0.293 ----- -0.029 -0.171 -0.284 RESID 57 (K): -2.123 -0.843 ----- -0.073 -1.050 -0.583 RESID 58 (D): 2.747 0.587 ----- -0.210 1.768 0.282 RESID 59 (N): 1.396 0.269 ----- -0.676 -0.087 -0.330 RESID 60 (L): 4.899 -0.443 ----- -2.561 -0.707 0.546 RESID 61 (S): -4.427 0.017 ----- -0.531 0.384 -0.439 RESID 62 (Y): 3.317 0.037 ----- 0.744 0.496 0.426 RESID 63 (I): -4.860 -0.190 ----- 0.828 -0.876 -0.281 RESID 64 (E): -1.005 -0.460 ----- 0.905 0.906 -0.587 RESID 65 (H): -1.380 0.151 ----- -0.465 -1.025 -0.230 RESID 66 (I): -0.849 0.023 ----- -1.925 -1.080 0.460 RESID 67 (F): 4.332 0.315 ----- -3.629 -1.027 0.693 RESID 68 (E): 0.838 0.017 ----- 1.078 -0.186 0.833 RESID 69 (I): 2.871 0.189 ----- 1.162 -0.313 0.517 RESID 70 (S): -1.386 0.060 ----- 0.492 -1.173 0.091 RESID 71 (R): -9.278 -0.322 ----- 0.161 -1.497 -1.010 RESID 72 (R): -4.627 0.167 ----- -3.814 -2.206 -0.390 RESID 73 (P): ----- -0.133 ----- -0.438 -0.566 ----- RESID 74 (D): 0.891 -0.256 ----- -1.278 -1.835 0.455 RESID 75 (L): 0.708 -0.066 ----- -1.018 -2.716 -0.317 RESID 76 (L): -1.776 0.133 ----- -0.044 1.015 0.119 RESID 77 (T): -1.532 -0.013 ----- -0.201 0.304 -0.063 RESID 78 (M): 0.416 -0.014 ----- 2.220 1.567 -0.748 RESID 79 (V): 0.406 -0.057 ----- 0.436 0.348 0.142 RESID 80 (V): 0.997 -0.035 ----- -0.438 0.630 -0.134 RESID 81 (D): 1.796 0.024 ----- 0.107 -0.437 0.263 RESID 82 (Y): -0.609 0.134 ----- 0.076 0.239 -0.342 RESID 83 (R): 0.526 0.041 ----- 0.375 0.766 -0.006 RESID 84 (T): -3.002 -0.032 ----- -1.514 0.484 0.441 RESID 85 (R): -0.839 -0.021 ----- -0.022 1.795 -0.592 RESID 86 (V): -2.545 0.029 ----- -0.407 1.089 0.034 RESID 87 (L): -0.257 0.255 ----- -1.893 0.266 0.171 RESID 88 (K): 1.106 0.095 ----- -2.077 -0.769 -0.440 RESID 89 (I): 1.609 0.147 ----- -1.270 0.094 0.187 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 86 Average Difference: 0.528 +/- 2.473 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 86 Average Difference: 0.005 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 88 Average Difference: 0.206 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 86 Average Difference: -0.058 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 86 Average Difference: 0.056 +/- 0.466 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.276 0.108 RESID 2 (A): HA 4.199 4.199 4.193 0.006 RESID 2 (A): CA 54.652 54.652 55.084 -0.432 RESID 2 (A): CB 18.385 18.385 17.799 0.586 RESID 2 (A): H 8.326 8.326 8.465 -0.139 RESID 3 (E): N 118.800 118.800 117.753 1.047 RESID 3 (E): HA 4.198 4.198 4.121 0.077 RESID 3 (E): CA 59.404 59.404 59.528 -0.124 RESID 3 (E): CB 29.556 29.556 29.125 0.431 RESID 3 (E): H 8.411 8.411 9.098 -0.687 RESID 4 (Y): N 123.838 123.838 120.512 3.326 RESID 4 (Y): HA 4.004 4.004 3.524 0.480 RESID 4 (Y): CA 60.632 60.632 60.211 0.421 RESID 4 (Y): CB 38.402 38.402 37.720 0.682 RESID 4 (Y): H 8.448 8.448 8.436 0.012 RESID 5 (G): N 105.816 105.816 106.278 -0.462 RESID 5 (G): CA 47.142 47.142 47.382 -0.240 RESID 5 (G): H 8.250 8.250 8.436 -0.186 RESID 6 (T): N 119.523 119.523 118.918 0.605 RESID 6 (T): HA 3.802 3.802 3.875 -0.073 RESID 6 (T): CA 66.449 66.449 65.962 0.487 RESID 6 (T): CB 68.391 68.391 68.767 -0.376 RESID 6 (T): H 7.868 7.868 7.839 0.029 RESID 7 (L): N 123.502 123.502 123.340 0.162 RESID 7 (L): HA 4.239 4.239 3.822 0.417 RESID 7 (L): CA 58.225 58.225 58.001 0.224 RESID 7 (L): CB 39.753 39.753 40.831 -1.078 RESID 7 (L): H 7.594 7.594 8.167 -0.573 RESID 8 (L): N 115.222 115.222 117.596 -2.374 RESID 8 (L): HA 3.273 3.273 3.401 -0.128 RESID 8 (L): CA 58.134 58.134 57.951 0.183 RESID 8 (L): CB 40.136 40.136 39.966 0.170 RESID 8 (L): H 7.654 7.654 7.971 -0.317 RESID 9 (Q): N 120.743 120.743 119.505 1.238 RESID 9 (Q): HA 3.879 3.879 3.993 -0.114 RESID 9 (Q): CA 58.776 58.776 58.637 0.139 RESID 9 (Q): CB 28.928 28.928 27.677 1.252 RESID 9 (Q): H 7.688 7.688 7.617 0.071 RESID 10 (D): N 122.554 122.554 120.233 2.321 RESID 10 (D): HA 4.333 4.333 4.349 -0.016 RESID 10 (D): CA 57.677 57.677 57.541 0.135 RESID 10 (D): CB 39.937 39.937 40.565 -0.628 RESID 10 (D): H 8.656 8.656 8.131 0.525 RESID 11 (L): N 119.408 119.408 117.516 1.892 RESID 11 (L): HA 3.886 3.886 4.237 -0.351 RESID 11 (L): CA 58.485 58.485 57.933 0.552 RESID 11 (L): CB 43.253 43.253 41.192 2.061 RESID 11 (L): H 8.805 8.805 7.577 1.228 RESID 12 (T): N 113.945 113.945 116.651 -2.706 RESID 12 (T): HA 3.875 3.875 4.033 -0.158 RESID 12 (T): CA 67.829 67.829 67.148 0.681 RESID 12 (T): CB 68.521 68.521 68.237 0.284 RESID 12 (T): H 8.305 8.305 8.208 0.097 RESID 13 (N): N 119.138 119.138 118.261 0.877 RESID 13 (N): HA 4.590 4.590 4.548 0.042 RESID 13 (N): CA 54.650 54.650 55.749 -1.099 RESID 13 (N): CB 38.263 38.263 38.135 0.128 RESID 13 (N): H 8.180 8.180 8.413 -0.233 RESID 14 (N): N 117.905 117.905 115.314 2.591 RESID 14 (N): HA 4.826 4.826 4.718 0.108 RESID 14 (N): CA 53.358 53.358 53.129 0.229 RESID 14 (N): CB 41.458 41.458 39.432 2.026 RESID 14 (N): H 7.778 7.778 7.823 -0.045 RESID 15 (I): N 120.690 120.690 122.936 -2.246 RESID 15 (I): HA 4.711 4.711 4.093 0.618 RESID 15 (I): CA 60.877 60.877 60.578 0.299 RESID 15 (I): CB 41.344 41.344 36.697 4.647 RESID 15 (I): H 7.234 7.234 7.466 -0.232 RESID 16 (T): N 120.066 120.066 119.115 0.951 RESID 16 (T): HA 4.536 4.536 4.520 0.016 RESID 16 (T): CA 60.804 60.804 59.925 0.879 RESID 16 (T): CB 71.263 71.263 71.520 -0.257 RESID 16 (T): H 9.188 9.188 7.795 1.393 RESID 17 (L): N 121.043 121.043 122.478 -1.435 RESID 17 (L): HA 3.996 3.996 3.835 0.161 RESID 17 (L): CA 58.693 58.693 59.187 -0.494 RESID 17 (L): CB 41.327 41.327 41.595 -0.268 RESID 17 (L): H 8.662 8.662 8.801 -0.139 RESID 18 (E): N 118.968 118.968 118.565 0.403 RESID 18 (E): HA 3.947 3.947 3.822 0.125 RESID 18 (E): CA 59.986 59.986 59.650 0.336 RESID 18 (E): CB 29.148 29.148 29.230 -0.082 RESID 18 (E): H 8.374 8.374 8.546 -0.172 RESID 19 (D): N 121.542 121.542 120.839 0.703 RESID 19 (D): HA 4.143 4.143 4.322 -0.179 RESID 19 (D): CA 56.591 56.591 57.392 -0.801 RESID 19 (D): CB 41.312 41.312 40.709 0.603 RESID 19 (D): H 7.857 7.857 8.455 -0.598 RESID 20 (L): N 120.904 120.904 121.029 -0.125 RESID 20 (L): HA 3.417 3.417 3.805 -0.388 RESID 20 (L): CA 56.914 56.914 58.045 -1.131 RESID 20 (L): CB 41.102 41.102 41.658 -0.556 RESID 20 (L): H 8.412 8.412 8.360 0.052 RESID 21 (E): N 117.187 117.187 118.515 -1.328 RESID 21 (E): HA 3.798 3.798 3.709 0.089 RESID 21 (E): CA 59.271 59.271 59.590 -0.320 RESID 21 (E): CB 28.917 28.917 29.099 -0.182 RESID 21 (E): H 7.462 7.462 8.166 -0.704 RESID 22 (Q): N 118.617 118.617 120.513 -1.896 RESID 22 (Q): HA 4.019 4.019 4.033 -0.014 RESID 22 (Q): CA 58.587 58.587 58.797 -0.210 RESID 22 (Q): CB 28.235 28.235 28.570 -0.335 RESID 22 (Q): H 7.135 7.135 7.899 -0.764 RESID 23 (L): N 121.325 121.325 120.070 1.255 RESID 23 (L): HA 3.705 3.705 3.768 -0.063 RESID 23 (L): CA 57.785 57.785 57.597 0.188 RESID 23 (L): CB 39.620 39.620 41.200 -1.580 RESID 23 (L): H 7.833 7.833 7.685 0.148 RESID 24 (K): N 116.045 116.045 118.968 -2.923 RESID 24 (K): HA 3.650 3.650 3.498 0.152 RESID 24 (K): CA 60.545 60.545 59.653 0.892 RESID 24 (K): CB 31.812 31.812 31.951 -0.139 RESID 24 (K): H 8.307 8.307 8.297 0.010 RESID 25 (S): N 116.071 116.071 115.240 0.831 RESID 25 (S): HA 4.111 4.111 4.071 0.040 RESID 25 (S): CA 61.557 61.557 61.828 -0.271 RESID 25 (S): CB 62.565 62.565 62.708 -0.143 RESID 25 (S): H 7.781 7.781 7.949 -0.168 RESID 26 (A): N 123.448 123.448 124.545 -1.097 RESID 26 (A): HA 4.175 4.175 4.124 0.051 RESID 26 (A): CA 54.249 54.249 54.828 -0.578 RESID 26 (A): CB 18.713 18.713 18.464 0.249 RESID 26 (A): H 7.735 7.735 7.867 -0.132 RESID 27 (C): N 113.480 113.480 115.159 -1.679 RESID 27 (C): HA 4.631 4.631 4.482 0.149 RESID 27 (C): CA 59.381 59.381 60.218 -0.837 RESID 27 (C): CB 28.634 28.634 26.720 1.914 RESID 27 (C): H 7.390 7.390 8.245 -0.855 RESID 28 (K): N 118.354 118.354 120.850 -2.496 RESID 28 (K): HA 3.945 3.945 4.049 -0.104 RESID 28 (K): CA 58.420 58.420 59.081 -0.661 RESID 28 (K): CB 31.547 31.547 31.636 -0.089 RESID 28 (K): H 7.634 7.634 7.285 0.349 RESID 29 (E): N 118.875 118.875 118.118 0.757 RESID 29 (E): HA 4.157 4.157 4.204 -0.047 RESID 29 (E): CA 58.240 58.240 58.406 -0.166 RESID 29 (E): CB 28.864 28.864 29.419 -0.555 RESID 29 (E): H 8.552 8.552 8.417 0.135 RESID 30 (D): N 117.610 117.610 118.148 -0.538 RESID 30 (D): HA 4.588 4.588 4.626 -0.038 RESID 30 (D): CA 55.883 55.883 55.483 0.400 RESID 30 (D): CB 41.527 41.527 41.924 -0.397 RESID 30 (D): H 7.962 7.962 7.580 0.382 RESID 31 (I): N 116.930 116.930 122.601 -5.671 RESID 31 (I): HA 4.367 4.367 4.707 -0.340 RESID 31 (I): CA 58.033 58.033 57.488 0.545 RESID 31 (I): CB 38.769 38.769 39.703 -0.933 RESID 31 (I): H 7.317 7.317 8.327 -1.010 RESID 32 (P): HA 4.461 4.461 4.651 -0.190 RESID 32 (P): CA 62.845 62.845 62.813 0.032 RESID 32 (P): CB 32.514 32.514 32.470 0.044 RESID 33 (S): N 119.808 119.808 119.342 0.466 RESID 33 (S): HA 4.141 4.141 3.915 0.226 RESID 33 (S): CA 61.125 61.125 62.568 -1.443 RESID 33 (S): CB 63.000 63.000 63.154 -0.153 RESID 33 (S): H 8.778 8.778 8.911 -0.133 RESID 34 (E): N 120.906 120.906 119.480 1.426 RESID 34 (E): HA 4.205 4.205 3.992 0.213 RESID 34 (E): CA 58.700 58.700 59.607 -0.907 RESID 34 (E): CB 28.712 28.712 29.412 -0.700 RESID 34 (E): H 9.336 9.336 8.663 0.673 RESID 35 (K): N 117.698 117.698 118.186 -0.488 RESID 35 (K): HA 4.347 4.347 4.008 0.339 RESID 35 (K): CA 55.460 55.460 57.794 -2.334 RESID 35 (K): CB 32.257 32.257 31.135 1.122 RESID 35 (K): H 7.659 7.659 7.662 -0.003 RESID 36 (S): N 114.472 114.472 115.939 -1.467 RESID 36 (S): HA 3.652 3.652 3.983 -0.331 RESID 36 (S): CA 61.450 61.450 61.295 0.155 RESID 36 (S): CB 62.820 62.820 62.933 -0.113 RESID 36 (S): H 7.732 7.732 8.453 -0.721 RESID 37 (E): N 118.258 118.258 119.558 -1.300 RESID 37 (E): HA 3.970 3.970 3.987 -0.017 RESID 37 (E): CA 58.113 58.113 59.060 -0.947 RESID 37 (E): CB 29.544 29.544 29.423 0.121 RESID 37 (E): H 8.187 8.187 7.813 0.374 RESID 38 (E): N 115.652 115.652 116.703 -1.051 RESID 38 (E): HA 4.196 4.196 4.236 -0.040 RESID 38 (E): CA 56.494 56.494 56.628 -0.134 RESID 38 (E): CB 30.102 30.102 29.752 0.350 RESID 38 (E): H 7.472 7.472 7.820 -0.348 RESID 39 (I): N 121.367 121.367 123.498 -2.131 RESID 39 (I): HA 3.985 3.985 4.111 -0.126 RESID 39 (I): CA 60.919 60.919 61.472 -0.553 RESID 39 (I): CB 37.404 37.404 35.861 1.543 RESID 39 (I): H 7.504 7.504 7.380 0.124 RESID 40 (T): N 115.102 115.102 119.493 -4.391 RESID 40 (T): HA 4.459 4.459 4.344 0.115 RESID 40 (T): CA 61.169 61.169 62.584 -1.415 RESID 40 (T): CB 69.913 69.913 69.025 0.888 RESID 40 (T): H 8.173 8.173 8.306 -0.133 RESID 41 (T): N 108.664 108.664 112.545 -3.881 RESID 41 (T): HA 4.602 4.602 4.455 0.147 RESID 41 (T): CA 59.116 59.116 60.821 -1.705 RESID 41 (T): CB 73.442 73.442 71.141 2.301 RESID 41 (T): H 7.104 7.104 7.161 -0.057 RESID 42 (G): N 109.200 109.200 111.165 -1.965 RESID 42 (G): CA 47.511 47.511 47.307 0.204 RESID 42 (G): H 9.196 9.196 8.899 0.297 RESID 43 (S): N 114.564 114.564 118.127 -3.563 RESID 43 (S): HA 4.360 4.360 4.327 0.033 RESID 43 (S): CA 61.523 61.523 62.056 -0.533 RESID 43 (S): CB 62.448 62.448 63.085 -0.637 RESID 43 (S): H 8.208 8.208 8.298 -0.090 RESID 44 (A): N 123.757 123.757 124.681 -0.924 RESID 44 (A): HA 4.281 4.281 4.271 0.010 RESID 44 (A): CA 54.526 54.526 54.926 -0.400 RESID 44 (A): CB 19.333 19.333 18.033 1.300 RESID 44 (A): H 7.964 7.964 8.316 -0.352 RESID 45 (W): N 122.904 122.904 120.545 2.359 RESID 45 (W): HA 4.228 4.228 4.405 -0.177 RESID 45 (W): CA 61.630 61.630 60.276 1.353 RESID 45 (W): CB 27.524 27.524 29.210 -1.686 RESID 45 (W): H 8.001 8.001 7.810 0.191 RESID 46 (F): N 116.699 116.699 118.545 -1.846 RESID 46 (F): HA 3.886 3.886 3.602 0.284 RESID 46 (F): CA 61.692 61.692 61.944 -0.252 RESID 46 (F): CB 37.845 37.845 37.983 -0.138 RESID 46 (F): H 8.250 8.250 8.435 -0.185 RESID 47 (S): N 113.740 113.740 116.001 -2.261 RESID 47 (S): HA 4.419 4.419 4.523 -0.104 RESID 47 (S): CA 61.723 61.723 61.619 0.104 RESID 47 (S): CB 62.769 62.769 62.720 0.049 RESID 47 (S): H 8.331 8.331 8.850 -0.519 RESID 48 (F): N 124.310 124.310 124.281 0.029 RESID 48 (F): HA 4.252 4.252 4.281 -0.029 RESID 48 (F): CA 61.787 61.787 60.845 0.942 RESID 48 (F): CB 38.931 38.931 38.830 0.101 RESID 48 (F): H 8.175 8.175 8.076 0.099 RESID 49 (L): N 120.565 120.565 120.368 0.197 RESID 49 (L): HA 3.522 3.522 3.459 0.063 RESID 49 (L): CA 58.233 58.233 58.047 0.186 RESID 49 (L): CB 41.525 41.525 41.541 -0.016 RESID 49 (L): H 8.212 8.212 8.538 -0.326 RESID 50 (E): N 120.639 120.639 118.501 2.138 RESID 50 (E): HA 4.576 4.576 4.208 0.368 RESID 50 (E): CA 59.176 59.176 58.971 0.205 RESID 50 (E): CB 30.624 30.624 29.427 1.197 RESID 50 (E): H 8.702 8.702 8.741 -0.039 RESID 51 (S): N 116.044 116.044 113.148 2.896 RESID 51 (S): HA 4.178 4.178 4.314 -0.136 RESID 51 (S): CA 60.575 60.575 60.484 0.091 RESID 51 (S): CB 62.881 62.881 63.638 -0.757 RESID 51 (S): H 8.272 8.272 7.608 0.664 RESID 52 (H): N 118.134 118.134 118.298 -0.164 RESID 52 (H): HA 4.404 4.404 4.624 -0.220 RESID 52 (H): CA 56.417 56.417 53.731 2.686 RESID 52 (H): CB 28.420 28.420 31.357 -2.937 RESID 52 (H): H 7.217 7.217 7.616 -0.399 RESID 53 (N): N 113.597 113.597 118.450 -4.853 RESID 53 (N): HA 4.510 4.510 4.661 -0.151 RESID 53 (N): CA 54.805 54.805 53.373 1.432 RESID 53 (N): CB 36.763 36.763 37.626 -0.863 RESID 53 (N): H 7.893 7.893 8.779 -0.886 RESID 54 (K): N 113.123 113.123 118.630 -5.507 RESID 54 (K): HA 4.235 4.235 4.389 -0.154 RESID 54 (K): CA 54.263 54.263 54.864 -0.601 RESID 54 (K): CB 33.545 33.545 33.692 -0.147 RESID 54 (K): H 8.082 8.082 7.760 0.322 RESID 55 (L): N 120.215 120.215 119.721 0.494 RESID 55 (L): HA 4.655 4.655 4.663 -0.008 RESID 55 (L): CA 55.267 55.267 54.993 0.274 RESID 55 (L): CB 46.377 46.377 43.741 2.636 RESID 55 (L): H 6.882 6.882 7.340 -0.458 RESID 56 (D): N 120.831 120.831 126.809 -5.978 RESID 56 (D): HA 4.392 4.392 4.677 -0.285 RESID 56 (D): CA 53.666 53.666 54.508 -0.842 RESID 56 (D): CB 42.315 42.315 42.973 -0.658 RESID 56 (D): H 8.078 8.078 8.460 -0.382 RESID 57 (K): N 115.203 115.203 118.604 -3.401 RESID 57 (K): HA 3.365 3.365 4.101 -0.736 RESID 57 (K): CA 58.652 58.652 58.778 -0.126 RESID 57 (K): CB 31.318 31.318 32.205 -0.887 RESID 57 (K): H 7.958 7.958 8.629 -0.671 RESID 58 (D): N 118.074 118.074 115.154 2.920 RESID 58 (D): HA 4.957 4.957 4.396 0.561 RESID 58 (D): CA 54.283 54.283 54.777 -0.494 RESID 58 (D): CB 43.059 43.059 40.864 2.195 RESID 58 (D): H 8.336 8.336 8.190 0.146 RESID 59 (N): N 119.835 119.835 118.877 0.958 RESID 59 (N): HA 4.960 4.960 4.812 0.148 RESID 59 (N): CA 52.729 52.729 53.575 -0.846 RESID 59 (N): CB 38.877 38.877 39.037 -0.160 RESID 59 (N): H 7.850 7.850 8.173 -0.323 RESID 60 (L): N 125.541 125.541 120.361 5.180 RESID 60 (L): HA 4.560 4.560 5.024 -0.464 RESID 60 (L): CA 54.248 54.248 56.416 -2.168 RESID 60 (L): CB 42.190 42.190 42.936 -0.746 RESID 60 (L): H 8.995 8.995 8.354 0.641 RESID 61 (S): N 114.344 114.344 117.067 -2.723 RESID 61 (S): HA 4.159 4.159 4.482 -0.323 RESID 61 (S): CA 62.002 62.002 61.389 0.613 RESID 61 (S): CB 62.987 62.987 62.796 0.191 RESID 61 (S): H 7.880 7.880 8.309 -0.429 RESID 62 (Y): N 125.087 125.087 121.486 3.601 RESID 62 (Y): HA 4.299 4.299 4.364 -0.065 RESID 62 (Y): CA 62.205 62.205 59.508 2.697 RESID 62 (Y): CB 38.925 38.925 38.077 0.848 RESID 62 (Y): H 8.765 8.765 8.270 0.495 RESID 63 (I): N 111.338 111.338 116.615 -5.277 RESID 63 (I): HA 3.642 3.642 3.389 0.253 RESID 63 (I): CA 65.118 65.118 64.089 1.029 RESID 63 (I): CB 37.383 37.383 37.899 -0.516 RESID 63 (I): H 7.631 7.631 7.724 -0.093 RESID 64 (E): N 121.049 121.049 122.208 -1.159 RESID 64 (E): HA 3.725 3.725 4.111 -0.386 RESID 64 (E): CA 60.895 60.895 60.188 0.707 RESID 64 (E): CB 30.238 30.238 29.661 0.577 RESID 64 (E): H 7.987 7.987 8.394 -0.407 RESID 65 (H): N 117.657 117.657 119.413 -1.756 RESID 65 (H): HA 4.438 4.438 4.481 -0.043 RESID 65 (H): CA 59.022 59.022 59.339 -0.317 RESID 65 (H): CB 28.587 28.587 29.740 -1.153 RESID 65 (H): H 7.513 7.513 8.292 -0.779 RESID 66 (I): N 118.281 118.281 119.110 -0.829 RESID 66 (I): HA 3.427 3.427 3.486 -0.059 RESID 66 (I): CA 61.738 61.738 63.682 -1.944 RESID 66 (I): CB 35.086 35.086 36.103 -1.017 RESID 66 (I): H 7.924 7.924 7.900 0.024 RESID 67 (F): N 121.084 121.084 117.237 3.847 RESID 67 (F): HA 4.466 4.466 4.345 0.121 RESID 67 (F): CA 57.682 57.682 60.795 -3.113 RESID 67 (F): CB 36.678 36.678 37.864 -1.186 RESID 67 (F): H 8.737 8.737 7.929 0.808 RESID 68 (E): N 120.739 120.739 120.044 0.695 RESID 68 (E): HA 4.086 4.086 4.097 -0.011 RESID 68 (E): CA 60.100 60.100 59.265 0.835 RESID 68 (E): CB 29.735 29.735 29.860 -0.125 RESID 68 (E): H 8.228 8.228 7.484 0.744 RESID 69 (I): N 117.535 117.535 114.049 3.486 RESID 69 (I): HA 4.040 4.040 3.929 0.111 RESID 69 (I): CA 64.231 64.231 62.802 1.429 RESID 69 (I): CB 37.627 37.627 38.075 -0.448 RESID 69 (I): H 8.393 8.393 7.880 0.513 RESID 70 (S): N 115.058 115.058 116.530 -1.472 RESID 70 (S): HA 4.419 4.419 4.371 0.048 RESID 70 (S): CA 58.502 58.502 57.623 0.879 RESID 70 (S): CB 63.029 63.029 64.966 -1.937 RESID 70 (S): H 7.857 7.857 7.814 0.043 RESID 71 (R): N 115.621 115.621 123.018 -7.397 RESID 71 (R): HA 3.902 3.902 4.269 -0.367 RESID 71 (R): CA 56.452 56.452 55.946 0.506 RESID 71 (R): CB 26.350 26.350 27.699 -1.349 RESID 71 (R): H 7.753 7.753 8.572 -0.819 RESID 72 (R): N 115.226 115.226 119.922 -4.696 RESID 72 (R): HA 5.074 5.074 4.959 0.115 RESID 72 (R): CA 49.613 49.613 53.635 -4.022 RESID 72 (R): CB 28.562 28.562 30.943 -2.381 RESID 72 (R): H 8.006 8.006 8.554 -0.548 RESID 73 (P): HA 4.337 4.337 4.449 -0.112 RESID 73 (P): CA 64.698 64.698 65.027 -0.329 RESID 73 (P): CB 31.329 31.329 31.944 -0.615 RESID 74 (D): N 118.600 118.600 118.879 -0.279 RESID 74 (D): HA 4.180 4.180 4.420 -0.240 RESID 74 (D): CA 55.990 55.990 57.589 -1.599 RESID 74 (D): CB 38.035 38.035 39.975 -1.940 RESID 74 (D): H 9.152 9.152 8.672 0.480 RESID 75 (L): N 120.762 120.762 119.848 0.914 RESID 75 (L): HA 3.907 3.907 3.965 -0.058 RESID 75 (L): CA 56.362 56.362 57.160 -0.798 RESID 75 (L): CB 38.639 38.639 41.304 -2.665 RESID 75 (L): H 7.044 7.044 7.379 -0.335 RESID 76 (L): N 118.917 118.917 120.746 -1.829 RESID 76 (L): HA 4.118 4.118 3.993 0.125 RESID 76 (L): CA 58.853 58.853 58.799 0.054 RESID 76 (L): CB 42.606 42.606 41.426 1.179 RESID 76 (L): H 7.850 7.850 8.109 -0.259 RESID 77 (T): N 114.574 114.574 115.789 -1.215 RESID 77 (T): HA 3.830 3.830 3.915 -0.085 RESID 77 (T): CA 66.882 66.882 66.605 0.277 RESID 77 (T): CB 68.991 68.991 68.223 0.768 RESID 77 (T): H 8.287 8.287 8.314 -0.027 RESID 78 (M): N 118.873 118.873 118.490 0.383 RESID 78 (M): HA 4.155 4.155 4.214 -0.059 RESID 78 (M): CA 59.838 59.838 57.833 2.005 RESID 78 (M): CB 32.697 32.697 31.146 1.551 RESID 78 (M): H 7.032 7.032 7.690 -0.658 RESID 79 (V): N 120.046 120.046 119.635 0.411 RESID 79 (V): HA 3.721 3.721 3.838 -0.117 RESID 79 (V): CA 66.981 66.981 65.591 1.390 RESID 79 (V): CB 32.032 32.032 30.861 1.171 RESID 79 (V): H 7.633 7.633 7.470 0.163 RESID 80 (V): N 121.510 121.510 121.089 0.421 RESID 80 (V): HA 3.541 3.541 3.567 -0.026 RESID 80 (V): CA 67.105 67.105 67.488 -0.383 RESID 80 (V): CB 31.847 31.847 31.410 0.437 RESID 80 (V): H 8.601 8.601 8.620 -0.019 RESID 81 (D): N 121.760 121.760 119.917 1.843 RESID 81 (D): HA 4.353 4.353 4.312 0.041 RESID 81 (D): CA 57.676 57.676 57.198 0.478 RESID 81 (D): CB 40.571 40.571 40.686 -0.115 RESID 81 (D): H 8.677 8.677 8.540 0.137 RESID 82 (Y): N 121.025 121.025 121.188 -0.163 RESID 82 (Y): HA 4.187 4.187 4.058 0.129 RESID 82 (Y): CA 61.503 61.503 61.258 0.245 RESID 82 (Y): CB 38.623 38.623 38.475 0.148 RESID 82 (Y): H 7.608 7.608 8.038 -0.430 RESID 83 (R): N 119.379 119.379 118.341 1.038 RESID 83 (R): HA 3.671 3.671 3.694 -0.023 RESID 83 (R): CA 59.877 59.877 59.192 0.685 RESID 83 (R): CB 30.378 30.378 29.669 0.709 RESID 83 (R): H 8.596 8.596 8.410 0.186 RESID 84 (T): N 113.330 113.330 116.156 -2.826 RESID 84 (T): HA 3.946 3.946 4.071 -0.125 RESID 84 (T): CA 65.316 65.316 66.736 -1.419 RESID 84 (T): CB 69.273 69.273 68.471 0.802 RESID 84 (T): H 8.305 8.305 7.952 0.353 RESID 85 (R): N 121.457 121.457 122.478 -1.021 RESID 85 (R): HA 4.057 4.057 4.102 -0.045 RESID 85 (R): CA 58.905 58.905 58.913 -0.008 RESID 85 (R): CB 30.805 30.805 29.020 1.785 RESID 85 (R): H 7.949 7.949 8.348 -0.399 RESID 86 (V): N 117.232 117.232 119.962 -2.730 RESID 86 (V): HA 3.797 3.797 3.769 0.028 RESID 86 (V): CA 64.264 64.264 65.849 -1.585 RESID 86 (V): CB 31.707 31.707 31.027 0.680 RESID 86 (V): H 7.962 7.962 7.715 0.247 RESID 87 (L): N 120.870 120.870 121.915 -1.045 RESID 87 (L): HA 4.158 4.158 3.986 0.172 RESID 87 (L): CA 56.056 56.056 58.068 -2.011 RESID 87 (L): CB 41.733 41.733 41.236 0.497 RESID 87 (L): H 7.463 7.463 7.294 0.169 RESID 88 (K): N 118.925 118.925 118.695 0.230 RESID 88 (K): HA 4.168 4.168 4.148 0.020 RESID 88 (K): CA 56.689 56.689 58.113 -1.424 RESID 88 (K): CB 32.122 32.122 32.617 -0.495 RESID 88 (K): H 7.602 7.602 8.162 -0.560 RESID 89 (I): N 120.845 120.845 119.212 1.633 RESID 89 (I): HA 4.049 4.049 3.883 0.166 RESID 89 (I): CA 61.867 61.867 62.755 -0.888 RESID 89 (I): CB 38.660 38.660 38.517 0.142 RESID 89 (I): H 7.882 7.882 7.615 0.267 N HA C CA CB H RESID 3 (E): 1.047 0.077 ----- -0.124 0.431 -0.687 RESID 4 (Y): 3.326 0.480 ----- 0.421 0.682 0.012 RESID 5 (G): -0.462 ----- ----- -0.240 ----- -0.186 RESID 6 (T): 0.605 -0.073 ----- 0.487 -0.376 0.029 RESID 7 (L): 0.162 0.417 ----- 0.224 -1.078 -0.573 RESID 8 (L): -2.374 -0.128 ----- 0.183 0.170 -0.317 RESID 9 (Q): 1.238 -0.114 ----- 0.139 1.252 0.071 RESID 10 (D): 2.321 -0.016 ----- 0.135 -0.628 0.525 RESID 11 (L): 1.892 -0.351 ----- 0.552 2.061 1.228 RESID 12 (T): -2.706 -0.158 ----- 0.681 0.284 0.097 RESID 13 (N): 0.877 0.042 ----- -1.099 0.128 -0.233 RESID 14 (N): 2.591 0.108 ----- 0.229 2.026 -0.045 RESID 15 (I): -2.246 0.618 ----- 0.299 4.647 -0.232 RESID 16 (T): 0.951 0.016 ----- 0.879 -0.257 1.393 RESID 17 (L): -1.435 0.161 ----- -0.494 -0.268 -0.139 RESID 18 (E): 0.403 0.125 ----- 0.336 -0.082 -0.172 RESID 19 (D): 0.703 -0.179 ----- -0.801 0.603 -0.598 RESID 20 (L): -0.125 -0.388 ----- -1.131 -0.556 0.052 RESID 21 (E): -1.328 0.089 ----- -0.320 -0.182 -0.704 RESID 22 (Q): -1.896 -0.014 ----- -0.210 -0.335 -0.764 RESID 23 (L): 1.255 -0.063 ----- 0.188 -1.580 0.148 RESID 24 (K): -2.923 0.152 ----- 0.892 -0.139 0.010 RESID 25 (S): 0.831 0.040 ----- -0.271 -0.143 -0.168 RESID 26 (A): -1.097 0.051 ----- -0.578 0.249 -0.132 RESID 27 (C): -1.679 0.149 ----- -0.837 1.914 -0.855 RESID 28 (K): -2.496 -0.104 ----- -0.661 -0.089 0.349 RESID 29 (E): 0.757 -0.047 ----- -0.166 -0.555 0.135 RESID 30 (D): -0.538 -0.038 ----- 0.400 -0.397 0.382 RESID 31 (I): -5.671 -0.340 ----- 0.545 -0.933 -1.010 RESID 32 (P): ----- -0.190 ----- 0.032 0.044 ----- RESID 33 (S): 0.466 0.226 ----- -1.443 -0.153 -0.133 RESID 34 (E): 1.426 0.213 ----- -0.907 -0.700 0.673 RESID 35 (K): -0.488 0.339 ----- -2.334 1.122 -0.003 RESID 36 (S): -1.467 -0.331 ----- 0.155 -0.113 -0.721 RESID 37 (E): -1.300 -0.017 ----- -0.947 0.121 0.374 RESID 38 (E): -1.051 -0.040 ----- -0.134 0.350 -0.348 RESID 39 (I): -2.131 -0.126 ----- -0.553 1.543 0.124 RESID 40 (T): -4.391 0.115 ----- -1.415 0.888 -0.133 RESID 41 (T): -3.881 0.147 ----- -1.705 2.301 -0.057 RESID 42 (G): -1.965 ----- ----- 0.204 ----- 0.297 RESID 43 (S): -3.563 0.033 ----- -0.533 -0.637 -0.090 RESID 44 (A): -0.924 0.010 ----- -0.400 1.300 -0.352 RESID 45 (W): 2.359 -0.177 ----- 1.353 -1.686 0.191 RESID 46 (F): -1.846 0.284 ----- -0.252 -0.138 -0.185 RESID 47 (S): -2.261 -0.104 ----- 0.104 0.049 -0.519 RESID 48 (F): 0.029 -0.029 ----- 0.942 0.101 0.099 RESID 49 (L): 0.197 0.063 ----- 0.186 -0.016 -0.326 RESID 50 (E): 2.138 0.368 ----- 0.205 1.197 -0.039 RESID 51 (S): 2.896 -0.136 ----- 0.091 -0.757 0.664 RESID 52 (H): -0.164 -0.220 ----- 2.686 -2.937 -0.399 RESID 53 (N): -4.853 -0.151 ----- 1.432 -0.863 -0.886 RESID 54 (K): -5.507 -0.154 ----- -0.601 -0.147 0.322 RESID 55 (L): 0.494 -0.008 ----- 0.274 2.636 -0.458 RESID 56 (D): -5.978 -0.285 ----- -0.842 -0.658 -0.382 RESID 57 (K): -3.401 -0.736 ----- -0.126 -0.887 -0.671 RESID 58 (D): 2.920 0.561 ----- -0.494 2.195 0.146 RESID 59 (N): 0.958 0.148 ----- -0.846 -0.160 -0.323 RESID 60 (L): 5.180 -0.464 ----- -2.168 -0.746 0.641 RESID 61 (S): -2.723 -0.323 ----- 0.613 0.191 -0.429 RESID 62 (Y): 3.601 -0.065 ----- 2.697 0.848 0.495 RESID 63 (I): -5.277 0.253 ----- 1.029 -0.516 -0.093 RESID 64 (E): -1.159 -0.386 ----- 0.707 0.577 -0.407 RESID 65 (H): -1.756 -0.043 ----- -0.317 -1.153 -0.779 RESID 66 (I): -0.829 -0.059 ----- -1.944 -1.017 0.024 RESID 67 (F): 3.847 0.121 ----- -3.113 -1.186 0.808 RESID 68 (E): 0.695 -0.011 ----- 0.835 -0.125 0.744 RESID 69 (I): 3.486 0.111 ----- 1.429 -0.448 0.513 RESID 70 (S): -1.472 0.048 ----- 0.879 -1.937 0.043 RESID 71 (R): -7.397 -0.367 ----- 0.506 -1.349 -0.819 RESID 72 (R): -4.696 0.115 ----- -4.022 -2.381 -0.548 RESID 73 (P): ----- -0.112 ----- -0.329 -0.615 ----- RESID 74 (D): -0.279 -0.240 ----- -1.599 -1.940 0.480 RESID 75 (L): 0.914 -0.058 ----- -0.798 -2.665 -0.335 RESID 76 (L): -1.829 0.125 ----- 0.054 1.179 -0.259 RESID 77 (T): -1.215 -0.085 ----- 0.277 0.768 -0.027 RESID 78 (M): 0.383 -0.059 ----- 2.005 1.551 -0.658 RESID 79 (V): 0.411 -0.117 ----- 1.390 1.171 0.163 RESID 80 (V): 0.421 -0.026 ----- -0.383 0.437 -0.019 RESID 81 (D): 1.843 0.041 ----- 0.478 -0.115 0.137 RESID 82 (Y): -0.163 0.129 ----- 0.245 0.148 -0.430 RESID 83 (R): 1.038 -0.023 ----- 0.685 0.709 0.186 RESID 84 (T): -2.826 -0.125 ----- -1.419 0.802 0.353 RESID 85 (R): -1.021 -0.045 ----- -0.008 1.785 -0.399 RESID 86 (V): -2.730 0.028 ----- -1.585 0.680 0.247 RESID 87 (L): -1.045 0.172 ----- -2.011 0.497 0.169 RESID 88 (K): 0.230 0.020 ----- -1.424 -0.495 -0.560 RESID 89 (I): 1.633 0.166 ----- -0.888 0.142 0.267 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 86 Average Difference: 0.604 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 86 Average Difference: 0.011 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 88 Average Difference: 0.168 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 86 Average Difference: -0.072 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 86 Average Difference: 0.072 +/- 0.464 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 124.334 0.050 RESID 2 (A): HA 4.199 4.199 4.180 0.019 RESID 2 (A): CA 54.652 54.652 55.084 -0.432 RESID 2 (A): CB 18.385 18.385 17.883 0.502 RESID 2 (A): H 8.326 8.326 8.451 -0.125 RESID 3 (E): N 118.800 118.800 118.301 0.499 RESID 3 (E): HA 4.198 4.198 4.067 0.131 RESID 3 (E): CA 59.404 59.404 59.673 -0.269 RESID 3 (E): CB 29.556 29.556 29.329 0.227 RESID 3 (E): H 8.411 8.411 9.074 -0.663 RESID 4 (Y): N 123.838 123.838 120.560 3.278 RESID 4 (Y): HA 4.004 4.004 3.602 0.402 RESID 4 (Y): CA 60.632 60.632 59.884 0.748 RESID 4 (Y): CB 38.402 38.402 37.706 0.696 RESID 4 (Y): H 8.448 8.448 8.384 0.064 RESID 5 (G): N 105.816 105.816 106.200 -0.384 RESID 5 (G): CA 47.142 47.142 47.359 -0.217 RESID 5 (G): H 8.250 8.250 8.499 -0.249 RESID 6 (T): N 119.523 119.523 119.548 -0.025 RESID 6 (T): HA 3.802 3.802 3.863 -0.061 RESID 6 (T): CA 66.449 66.449 66.098 0.351 RESID 6 (T): CB 68.391 68.391 68.951 -0.560 RESID 6 (T): H 7.868 7.868 8.002 -0.134 RESID 7 (L): N 123.502 123.502 122.936 0.566 RESID 7 (L): HA 4.239 4.239 3.816 0.423 RESID 7 (L): CA 58.225 58.225 58.033 0.192 RESID 7 (L): CB 39.753 39.753 41.223 -1.470 RESID 7 (L): H 7.594 7.594 7.894 -0.300 RESID 8 (L): N 115.222 115.222 117.478 -2.256 RESID 8 (L): HA 3.273 3.273 3.312 -0.039 RESID 8 (L): CA 58.134 58.134 58.020 0.114 RESID 8 (L): CB 40.136 40.136 39.995 0.141 RESID 8 (L): H 7.654 7.654 7.630 0.024 RESID 9 (Q): N 120.743 120.743 119.431 1.312 RESID 9 (Q): HA 3.879 3.879 3.930 -0.051 RESID 9 (Q): CA 58.776 58.776 59.221 -0.445 RESID 9 (Q): CB 28.928 28.928 28.142 0.786 RESID 9 (Q): H 7.688 7.688 7.579 0.109 RESID 10 (D): N 122.554 122.554 120.609 1.945 RESID 10 (D): HA 4.333 4.333 4.367 -0.034 RESID 10 (D): CA 57.677 57.677 57.318 0.359 RESID 10 (D): CB 39.937 39.937 40.343 -0.405 RESID 10 (D): H 8.656 8.656 8.150 0.506 RESID 11 (L): N 119.408 119.408 117.053 2.355 RESID 11 (L): HA 3.886 3.886 4.353 -0.467 RESID 11 (L): CA 58.485 58.485 57.560 0.925 RESID 11 (L): CB 43.253 43.253 41.110 2.143 RESID 11 (L): H 8.805 8.805 7.687 1.118 RESID 12 (T): N 113.945 113.945 115.975 -2.030 RESID 12 (T): HA 3.875 3.875 4.076 -0.201 RESID 12 (T): CA 67.829 67.829 67.201 0.628 RESID 12 (T): CB 68.521 68.521 68.732 -0.211 RESID 12 (T): H 8.305 8.305 8.066 0.239 RESID 13 (N): N 119.138 119.138 118.572 0.566 RESID 13 (N): HA 4.590 4.590 4.558 0.032 RESID 13 (N): CA 54.650 54.650 55.741 -1.091 RESID 13 (N): CB 38.263 38.263 38.392 -0.129 RESID 13 (N): H 8.180 8.180 8.325 -0.145 RESID 14 (N): N 117.905 117.905 115.718 2.187 RESID 14 (N): HA 4.826 4.826 4.714 0.112 RESID 14 (N): CA 53.358 53.358 52.870 0.488 RESID 14 (N): CB 41.458 41.458 39.086 2.372 RESID 14 (N): H 7.778 7.778 7.522 0.256 RESID 15 (I): N 120.690 120.690 121.680 -0.990 RESID 15 (I): HA 4.711 4.711 4.136 0.575 RESID 15 (I): CA 60.877 60.877 60.425 0.452 RESID 15 (I): CB 41.344 41.344 36.519 4.825 RESID 15 (I): H 7.234 7.234 7.349 -0.115 RESID 16 (T): N 120.066 120.066 119.064 1.002 RESID 16 (T): HA 4.536 4.536 4.584 -0.048 RESID 16 (T): CA 60.804 60.804 59.997 0.807 RESID 16 (T): CB 71.263 71.263 71.630 -0.367 RESID 16 (T): H 9.188 9.188 7.840 1.348 RESID 17 (L): N 121.043 121.043 123.642 -2.599 RESID 17 (L): HA 3.996 3.996 3.924 0.072 RESID 17 (L): CA 58.693 58.693 58.754 -0.061 RESID 17 (L): CB 41.327 41.327 40.712 0.615 RESID 17 (L): H 8.662 8.662 8.943 -0.281 RESID 18 (E): N 118.968 118.968 119.479 -0.511 RESID 18 (E): HA 3.947 3.947 3.988 -0.041 RESID 18 (E): CA 59.986 59.986 59.534 0.452 RESID 18 (E): CB 29.148 29.148 29.301 -0.153 RESID 18 (E): H 8.374 8.374 8.596 -0.222 RESID 19 (D): N 121.542 121.542 121.208 0.334 RESID 19 (D): HA 4.143 4.143 4.336 -0.193 RESID 19 (D): CA 56.591 56.591 57.345 -0.754 RESID 19 (D): CB 41.312 41.312 40.435 0.877 RESID 19 (D): H 7.857 7.857 8.281 -0.424 RESID 20 (L): N 120.904 120.904 120.174 0.730 RESID 20 (L): HA 3.417 3.417 3.610 -0.193 RESID 20 (L): CA 56.914 56.914 58.355 -1.441 RESID 20 (L): CB 41.102 41.102 41.613 -0.511 RESID 20 (L): H 8.412 8.412 8.665 -0.253 RESID 21 (E): N 117.187 117.187 118.316 -1.129 RESID 21 (E): HA 3.798 3.798 3.784 0.014 RESID 21 (E): CA 59.271 59.271 59.569 -0.298 RESID 21 (E): CB 28.917 28.917 29.169 -0.252 RESID 21 (E): H 7.462 7.462 8.338 -0.876 RESID 22 (Q): N 118.617 118.617 120.362 -1.745 RESID 22 (Q): HA 4.019 4.019 4.086 -0.067 RESID 22 (Q): CA 58.587 58.587 58.290 0.297 RESID 22 (Q): CB 28.235 28.235 28.305 -0.070 RESID 22 (Q): H 7.135 7.135 8.011 -0.876 RESID 23 (L): N 121.325 121.325 120.409 0.916 RESID 23 (L): HA 3.705 3.705 3.763 -0.058 RESID 23 (L): CA 57.785 57.785 57.832 -0.047 RESID 23 (L): CB 39.620 39.620 40.988 -1.368 RESID 23 (L): H 7.833 7.833 8.643 -0.810 RESID 24 (K): N 116.045 116.045 118.807 -2.762 RESID 24 (K): HA 3.650 3.650 3.755 -0.105 RESID 24 (K): CA 60.545 60.545 58.541 2.004 RESID 24 (K): CB 31.812 31.812 31.481 0.331 RESID 24 (K): H 8.307 8.307 8.264 0.043 RESID 25 (S): N 116.071 116.071 115.416 0.655 RESID 25 (S): HA 4.111 4.111 4.150 -0.039 RESID 25 (S): CA 61.557 61.557 61.561 -0.004 RESID 25 (S): CB 62.565 62.565 62.730 -0.165 RESID 25 (S): H 7.781 7.781 7.989 -0.208 RESID 26 (A): N 123.448 123.448 124.451 -1.003 RESID 26 (A): HA 4.175 4.175 4.136 0.039 RESID 26 (A): CA 54.249 54.249 54.877 -0.628 RESID 26 (A): CB 18.713 18.713 18.496 0.217 RESID 26 (A): H 7.735 7.735 7.898 -0.163 RESID 27 (C): N 113.480 113.480 115.792 -2.312 RESID 27 (C): HA 4.631 4.631 4.493 0.138 RESID 27 (C): CA 59.381 59.381 59.225 0.156 RESID 27 (C): CB 28.634 28.634 26.078 2.556 RESID 27 (C): H 7.390 7.390 8.385 -0.995 RESID 28 (K): N 118.354 118.354 120.734 -2.380 RESID 28 (K): HA 3.945 3.945 4.049 -0.104 RESID 28 (K): CA 58.420 58.420 59.265 -0.845 RESID 28 (K): CB 31.547 31.547 31.624 -0.077 RESID 28 (K): H 7.634 7.634 7.276 0.358 RESID 29 (E): N 118.875 118.875 118.014 0.861 RESID 29 (E): HA 4.157 4.157 4.203 -0.046 RESID 29 (E): CA 58.240 58.240 58.320 -0.080 RESID 29 (E): CB 28.864 28.864 29.382 -0.518 RESID 29 (E): H 8.552 8.552 8.468 0.084 RESID 30 (D): N 117.610 117.610 118.243 -0.633 RESID 30 (D): HA 4.588 4.588 4.585 0.003 RESID 30 (D): CA 55.883 55.883 55.741 0.142 RESID 30 (D): CB 41.527 41.527 42.060 -0.533 RESID 30 (D): H 7.962 7.962 7.573 0.389 RESID 31 (I): N 116.930 116.930 121.788 -4.858 RESID 31 (I): HA 4.367 4.367 4.665 -0.298 RESID 31 (I): CA 58.033 58.033 57.509 0.524 RESID 31 (I): CB 38.769 38.769 39.433 -0.664 RESID 31 (I): H 7.317 7.317 8.328 -1.011 RESID 32 (P): HA 4.461 4.461 4.629 -0.168 RESID 32 (P): CA 62.845 62.845 62.875 -0.030 RESID 32 (P): CB 32.514 32.514 32.438 0.076 RESID 33 (S): N 119.808 119.808 119.049 0.759 RESID 33 (S): HA 4.141 4.141 3.935 0.206 RESID 33 (S): CA 61.125 61.125 62.387 -1.262 RESID 33 (S): CB 63.000 63.000 63.023 -0.023 RESID 33 (S): H 8.778 8.778 8.914 -0.136 RESID 34 (E): N 120.906 120.906 120.199 0.707 RESID 34 (E): HA 4.205 4.205 4.046 0.159 RESID 34 (E): CA 58.700 58.700 59.162 -0.462 RESID 34 (E): CB 28.712 28.712 29.345 -0.633 RESID 34 (E): H 9.336 9.336 8.637 0.699 RESID 35 (K): N 117.698 117.698 116.881 0.817 RESID 35 (K): HA 4.347 4.347 4.015 0.332 RESID 35 (K): CA 55.460 55.460 57.274 -1.814 RESID 35 (K): CB 32.257 32.257 31.553 0.704 RESID 35 (K): H 7.659 7.659 7.705 -0.046 RESID 36 (S): N 114.472 114.472 115.301 -0.829 RESID 36 (S): HA 3.652 3.652 4.070 -0.418 RESID 36 (S): CA 61.450 61.450 61.501 -0.051 RESID 36 (S): CB 62.820 62.820 62.961 -0.141 RESID 36 (S): H 7.732 7.732 8.533 -0.801 RESID 37 (E): N 118.258 118.258 120.534 -2.276 RESID 37 (E): HA 3.970 3.970 4.053 -0.083 RESID 37 (E): CA 58.113 58.113 58.645 -0.532 RESID 37 (E): CB 29.544 29.544 29.556 -0.012 RESID 37 (E): H 8.187 8.187 7.732 0.455 RESID 38 (E): N 115.652 115.652 117.157 -1.505 RESID 38 (E): HA 4.196 4.196 4.227 -0.031 RESID 38 (E): CA 56.494 56.494 56.820 -0.326 RESID 38 (E): CB 30.102 30.102 29.666 0.436 RESID 38 (E): H 7.472 7.472 7.637 -0.165 RESID 39 (I): N 121.367 121.367 122.961 -1.594 RESID 39 (I): HA 3.985 3.985 4.076 -0.091 RESID 39 (I): CA 60.919 60.919 61.094 -0.175 RESID 39 (I): CB 37.404 37.404 35.817 1.587 RESID 39 (I): H 7.504 7.504 7.146 0.358 RESID 40 (T): N 115.102 115.102 116.700 -1.598 RESID 40 (T): HA 4.459 4.459 4.337 0.122 RESID 40 (T): CA 61.169 61.169 62.312 -1.143 RESID 40 (T): CB 69.913 69.913 69.192 0.722 RESID 40 (T): H 8.173 8.173 7.922 0.251 RESID 41 (T): N 108.664 108.664 112.556 -3.892 RESID 41 (T): HA 4.602 4.602 4.548 0.054 RESID 41 (T): CA 59.116 59.116 60.944 -1.828 RESID 41 (T): CB 73.442 73.442 70.593 2.849 RESID 41 (T): H 7.104 7.104 7.304 -0.200 RESID 42 (G): N 109.200 109.200 111.750 -2.550 RESID 42 (G): CA 47.511 47.511 47.241 0.270 RESID 42 (G): H 9.196 9.196 9.006 0.190 RESID 43 (S): N 114.564 114.564 117.301 -2.737 RESID 43 (S): HA 4.360 4.360 4.332 0.028 RESID 43 (S): CA 61.523 61.523 61.495 0.028 RESID 43 (S): CB 62.448 62.448 63.211 -0.763 RESID 43 (S): H 8.208 8.208 8.336 -0.128 RESID 44 (A): N 123.757 123.757 124.581 -0.824 RESID 44 (A): HA 4.281 4.281 4.208 0.073 RESID 44 (A): CA 54.526 54.526 54.902 -0.376 RESID 44 (A): CB 19.333 19.333 18.237 1.096 RESID 44 (A): H 7.964 7.964 8.041 -0.077 RESID 45 (W): N 122.904 122.904 120.460 2.444 RESID 45 (W): HA 4.228 4.228 4.398 -0.170 RESID 45 (W): CA 61.630 61.630 60.489 1.141 RESID 45 (W): CB 27.524 27.524 29.195 -1.671 RESID 45 (W): H 8.001 8.001 7.719 0.282 RESID 46 (F): N 116.699 116.699 118.620 -1.921 RESID 46 (F): HA 3.886 3.886 3.684 0.202 RESID 46 (F): CA 61.692 61.692 62.019 -0.327 RESID 46 (F): CB 37.845 37.845 38.231 -0.386 RESID 46 (F): H 8.250 8.250 7.774 0.476 RESID 47 (S): N 113.740 113.740 115.440 -1.700 RESID 47 (S): HA 4.419 4.419 4.168 0.251 RESID 47 (S): CA 61.723 61.723 62.052 -0.329 RESID 47 (S): CB 62.769 62.769 62.800 -0.031 RESID 47 (S): H 8.331 8.331 8.787 -0.456 RESID 48 (F): N 124.310 124.310 124.161 0.149 RESID 48 (F): HA 4.252 4.252 4.216 0.036 RESID 48 (F): CA 61.787 61.787 60.974 0.813 RESID 48 (F): CB 38.931 38.931 38.780 0.151 RESID 48 (F): H 8.175 8.175 8.084 0.091 RESID 49 (L): N 120.565 120.565 120.473 0.092 RESID 49 (L): HA 3.522 3.522 3.420 0.102 RESID 49 (L): CA 58.233 58.233 58.186 0.047 RESID 49 (L): CB 41.525 41.525 41.535 -0.010 RESID 49 (L): H 8.212 8.212 8.502 -0.290 RESID 50 (E): N 120.639 120.639 117.577 3.062 RESID 50 (E): HA 4.576 4.576 4.242 0.334 RESID 50 (E): CA 59.176 59.176 58.869 0.307 RESID 50 (E): CB 30.624 30.624 29.496 1.128 RESID 50 (E): H 8.702 8.702 8.672 0.030 RESID 51 (S): N 116.044 116.044 113.166 2.878 RESID 51 (S): HA 4.178 4.178 4.297 -0.119 RESID 51 (S): CA 60.575 60.575 60.503 0.072 RESID 51 (S): CB 62.881 62.881 63.626 -0.745 RESID 51 (S): H 8.272 8.272 7.689 0.583 RESID 52 (H): N 118.134 118.134 117.883 0.251 RESID 52 (H): HA 4.404 4.404 4.551 -0.147 RESID 52 (H): CA 56.417 56.417 53.940 2.477 RESID 52 (H): CB 28.420 28.420 30.937 -2.517 RESID 52 (H): H 7.217 7.217 7.413 -0.196 RESID 53 (N): N 113.597 113.597 118.234 -4.637 RESID 53 (N): HA 4.510 4.510 4.697 -0.187 RESID 53 (N): CA 54.805 54.805 53.099 1.706 RESID 53 (N): CB 36.763 36.763 37.300 -0.537 RESID 53 (N): H 7.893 7.893 8.739 -0.846 RESID 54 (K): N 113.123 113.123 118.502 -5.379 RESID 54 (K): HA 4.235 4.235 4.360 -0.125 RESID 54 (K): CA 54.263 54.263 55.713 -1.450 RESID 54 (K): CB 33.545 33.545 33.381 0.164 RESID 54 (K): H 8.082 8.082 7.542 0.540 RESID 55 (L): N 120.215 120.215 120.003 0.212 RESID 55 (L): HA 4.655 4.655 4.579 0.076 RESID 55 (L): CA 55.267 55.267 54.959 0.308 RESID 55 (L): CB 46.377 46.377 43.722 2.655 RESID 55 (L): H 6.882 6.882 7.694 -0.812 RESID 56 (D): N 120.831 120.831 127.189 -6.358 RESID 56 (D): HA 4.392 4.392 4.703 -0.311 RESID 56 (D): CA 53.666 53.666 54.681 -1.015 RESID 56 (D): CB 42.315 42.315 43.162 -0.847 RESID 56 (D): H 8.078 8.078 8.598 -0.520 RESID 57 (K): N 115.203 115.203 119.414 -4.211 RESID 57 (K): HA 3.365 3.365 4.106 -0.741 RESID 57 (K): CA 58.652 58.652 58.995 -0.343 RESID 57 (K): CB 31.318 31.318 32.397 -1.079 RESID 57 (K): H 7.958 7.958 8.644 -0.686 RESID 58 (D): N 118.074 118.074 114.780 3.294 RESID 58 (D): HA 4.957 4.957 4.369 0.588 RESID 58 (D): CA 54.283 54.283 54.466 -0.183 RESID 58 (D): CB 43.059 43.059 41.269 1.790 RESID 58 (D): H 8.336 8.336 8.197 0.139 RESID 59 (N): N 119.835 119.835 118.202 1.633 RESID 59 (N): HA 4.960 4.960 4.731 0.229 RESID 59 (N): CA 52.729 52.729 53.535 -0.806 RESID 59 (N): CB 38.877 38.877 38.779 0.098 RESID 59 (N): H 7.850 7.850 8.220 -0.370 RESID 60 (L): N 125.541 125.541 119.987 5.554 RESID 60 (L): HA 4.560 4.560 5.013 -0.453 RESID 60 (L): CA 54.248 54.248 56.210 -1.962 RESID 60 (L): CB 42.190 42.190 43.105 -0.915 RESID 60 (L): H 8.995 8.995 8.374 0.621 RESID 61 (S): N 114.344 114.344 118.240 -3.896 RESID 61 (S): HA 4.159 4.159 4.347 -0.188 RESID 61 (S): CA 62.002 62.002 61.850 0.152 RESID 61 (S): CB 62.987 62.987 62.942 0.045 RESID 61 (S): H 7.880 7.880 8.370 -0.490 RESID 62 (Y): N 125.087 125.087 121.467 3.620 RESID 62 (Y): HA 4.299 4.299 4.322 -0.023 RESID 62 (Y): CA 62.205 62.205 60.027 2.178 RESID 62 (Y): CB 38.925 38.925 37.941 0.984 RESID 62 (Y): H 8.765 8.765 8.297 0.468 RESID 63 (I): N 111.338 111.338 116.525 -5.187 RESID 63 (I): HA 3.642 3.642 3.408 0.234 RESID 63 (I): CA 65.118 65.118 63.948 1.170 RESID 63 (I): CB 37.383 37.383 37.900 -0.517 RESID 63 (I): H 7.631 7.631 7.574 0.057 RESID 64 (E): N 121.049 121.049 122.122 -1.073 RESID 64 (E): HA 3.725 3.725 4.077 -0.352 RESID 64 (E): CA 60.895 60.895 60.207 0.688 RESID 64 (E): CB 30.238 30.238 29.649 0.589 RESID 64 (E): H 7.987 7.987 8.532 -0.545 RESID 65 (H): N 117.657 117.657 119.397 -1.740 RESID 65 (H): HA 4.438 4.438 4.501 -0.063 RESID 65 (H): CA 59.022 59.022 59.276 -0.255 RESID 65 (H): CB 28.587 28.587 29.730 -1.143 RESID 65 (H): H 7.513 7.513 8.006 -0.493 RESID 66 (I): N 118.281 118.281 119.052 -0.771 RESID 66 (I): HA 3.427 3.427 3.462 -0.035 RESID 66 (I): CA 61.738 61.738 63.647 -1.909 RESID 66 (I): CB 35.086 35.086 36.176 -1.090 RESID 66 (I): H 7.924 7.924 7.717 0.207 RESID 67 (F): N 121.084 121.084 117.164 3.920 RESID 67 (F): HA 4.466 4.466 4.077 0.389 RESID 67 (F): CA 57.682 57.682 61.700 -4.018 RESID 67 (F): CB 36.678 36.678 37.535 -0.857 RESID 67 (F): H 8.737 8.737 7.969 0.768 RESID 68 (E): N 120.739 120.739 119.745 0.994 RESID 68 (E): HA 4.086 4.086 4.137 -0.051 RESID 68 (E): CA 60.100 60.100 59.176 0.924 RESID 68 (E): CB 29.735 29.735 29.797 -0.062 RESID 68 (E): H 8.228 8.228 7.911 0.317 RESID 69 (I): N 117.535 117.535 113.208 4.327 RESID 69 (I): HA 4.040 4.040 4.011 0.029 RESID 69 (I): CA 64.231 64.231 62.924 1.307 RESID 69 (I): CB 37.627 37.627 38.207 -0.580 RESID 69 (I): H 8.393 8.393 7.838 0.555 RESID 70 (S): N 115.058 115.058 115.910 -0.852 RESID 70 (S): HA 4.419 4.419 4.355 0.064 RESID 70 (S): CA 58.502 58.502 57.606 0.896 RESID 70 (S): CB 63.029 63.029 64.213 -1.184 RESID 70 (S): H 7.857 7.857 8.001 -0.144 RESID 71 (R): N 115.621 115.621 125.193 -9.572 RESID 71 (R): HA 3.902 3.902 4.257 -0.355 RESID 71 (R): CA 56.452 56.452 56.000 0.452 RESID 71 (R): CB 26.350 26.350 27.783 -1.433 RESID 71 (R): H 7.753 7.753 8.614 -0.861 RESID 72 (R): N 115.226 115.226 120.121 -4.895 RESID 72 (R): HA 5.074 5.074 4.922 0.152 RESID 72 (R): CA 49.613 49.613 53.785 -4.172 RESID 72 (R): CB 28.562 28.562 30.396 -1.834 RESID 72 (R): H 8.006 8.006 8.321 -0.315 RESID 73 (P): HA 4.337 4.337 4.520 -0.183 RESID 73 (P): CA 64.698 64.698 65.105 -0.407 RESID 73 (P): CB 31.329 31.329 31.822 -0.493 RESID 74 (D): N 118.600 118.600 118.564 0.036 RESID 74 (D): HA 4.180 4.180 4.395 -0.215 RESID 74 (D): CA 55.990 55.990 57.359 -1.369 RESID 74 (D): CB 38.035 38.035 39.835 -1.800 RESID 74 (D): H 9.152 9.152 8.778 0.374 RESID 75 (L): N 120.762 120.762 120.426 0.336 RESID 75 (L): HA 3.907 3.907 4.041 -0.134 RESID 75 (L): CA 56.362 56.362 57.257 -0.895 RESID 75 (L): CB 38.639 38.639 41.382 -2.743 RESID 75 (L): H 7.044 7.044 7.501 -0.457 RESID 76 (L): N 118.917 118.917 120.699 -1.782 RESID 76 (L): HA 4.118 4.118 3.986 0.132 RESID 76 (L): CA 58.853 58.853 58.856 -0.003 RESID 76 (L): CB 42.606 42.606 41.470 1.136 RESID 76 (L): H 7.850 7.850 8.214 -0.364 RESID 77 (T): N 114.574 114.574 115.587 -1.013 RESID 77 (T): HA 3.830 3.830 3.857 -0.027 RESID 77 (T): CA 66.882 66.882 67.154 -0.272 RESID 77 (T): CB 68.991 68.991 68.536 0.455 RESID 77 (T): H 8.287 8.287 8.186 0.101 RESID 78 (M): N 118.873 118.873 119.152 -0.279 RESID 78 (M): HA 4.155 4.155 4.147 0.008 RESID 78 (M): CA 59.838 59.838 59.400 0.438 RESID 78 (M): CB 32.697 32.697 32.233 0.464 RESID 78 (M): H 7.032 7.032 7.636 -0.604 RESID 79 (V): N 120.046 120.046 119.713 0.333 RESID 79 (V): HA 3.721 3.721 3.735 -0.014 RESID 79 (V): CA 66.981 66.981 66.229 0.752 RESID 79 (V): CB 32.032 32.032 31.568 0.464 RESID 79 (V): H 7.633 7.633 7.475 0.158 RESID 80 (V): N 121.510 121.510 120.929 0.581 RESID 80 (V): HA 3.541 3.541 3.628 -0.087 RESID 80 (V): CA 67.105 67.105 67.927 -0.822 RESID 80 (V): CB 31.847 31.847 31.581 0.266 RESID 80 (V): H 8.601 8.601 8.576 0.025 RESID 81 (D): N 121.760 121.760 119.496 2.264 RESID 81 (D): HA 4.353 4.353 4.324 0.029 RESID 81 (D): CA 57.676 57.676 57.298 0.378 RESID 81 (D): CB 40.571 40.571 40.952 -0.381 RESID 81 (D): H 8.677 8.677 8.504 0.173 RESID 82 (Y): N 121.025 121.025 120.954 0.071 RESID 82 (Y): HA 4.187 4.187 4.105 0.082 RESID 82 (Y): CA 61.503 61.503 61.450 0.053 RESID 82 (Y): CB 38.623 38.623 38.459 0.164 RESID 82 (Y): H 7.608 7.608 7.943 -0.335 RESID 83 (R): N 119.379 119.379 118.714 0.665 RESID 83 (R): HA 3.671 3.671 3.747 -0.076 RESID 83 (R): CA 59.877 59.877 59.205 0.672 RESID 83 (R): CB 30.378 30.378 29.609 0.769 RESID 83 (R): H 8.596 8.596 8.022 0.574 RESID 84 (T): N 113.330 113.330 116.277 -2.947 RESID 84 (T): HA 3.946 3.946 4.003 -0.057 RESID 84 (T): CA 65.316 65.316 66.846 -1.530 RESID 84 (T): CB 69.273 69.273 68.800 0.473 RESID 84 (T): H 8.305 8.305 7.904 0.401 RESID 85 (R): N 121.457 121.457 121.699 -0.242 RESID 85 (R): HA 4.057 4.057 4.009 0.048 RESID 85 (R): CA 58.905 58.905 59.497 -0.592 RESID 85 (R): CB 30.805 30.805 29.270 1.535 RESID 85 (R): H 7.949 7.949 8.522 -0.573 RESID 86 (V): N 117.232 117.232 119.804 -2.572 RESID 86 (V): HA 3.797 3.797 3.852 -0.055 RESID 86 (V): CA 64.264 64.264 64.645 -0.382 RESID 86 (V): CB 31.707 31.707 30.466 1.241 RESID 86 (V): H 7.962 7.962 8.029 -0.067 RESID 87 (L): N 120.870 120.870 122.077 -1.207 RESID 87 (L): HA 4.158 4.158 4.019 0.139 RESID 87 (L): CA 56.056 56.056 58.148 -2.092 RESID 87 (L): CB 41.733 41.733 41.730 0.003 RESID 87 (L): H 7.463 7.463 7.321 0.142 RESID 88 (K): N 118.925 118.925 118.990 -0.065 RESID 88 (K): HA 4.168 4.168 4.120 0.048 RESID 88 (K): CA 56.689 56.689 58.433 -1.744 RESID 88 (K): CB 32.122 32.122 32.821 -0.699 RESID 88 (K): H 7.602 7.602 8.187 -0.585 RESID 89 (I): N 120.845 120.845 118.984 1.861 RESID 89 (I): HA 4.049 4.049 3.885 0.164 RESID 89 (I): CA 61.867 61.867 62.885 -1.018 RESID 89 (I): CB 38.660 38.660 38.674 -0.014 RESID 89 (I): H 7.882 7.882 8.307 -0.425 N HA C CA CB H RESID 3 (E): 0.499 0.131 ----- -0.269 0.227 -0.663 RESID 4 (Y): 3.278 0.402 ----- 0.748 0.696 0.064 RESID 5 (G): -0.384 ----- ----- -0.217 ----- -0.249 RESID 6 (T): -0.025 -0.061 ----- 0.351 -0.560 -0.134 RESID 7 (L): 0.566 0.423 ----- 0.192 -1.470 -0.300 RESID 8 (L): -2.256 -0.039 ----- 0.114 0.141 0.024 RESID 9 (Q): 1.312 -0.051 ----- -0.445 0.786 0.109 RESID 10 (D): 1.945 -0.034 ----- 0.359 -0.405 0.506 RESID 11 (L): 2.355 -0.467 ----- 0.925 2.143 1.118 RESID 12 (T): -2.030 -0.201 ----- 0.628 -0.211 0.239 RESID 13 (N): 0.566 0.032 ----- -1.091 -0.129 -0.145 RESID 14 (N): 2.187 0.112 ----- 0.488 2.372 0.256 RESID 15 (I): -0.990 0.575 ----- 0.452 4.825 -0.115 RESID 16 (T): 1.002 -0.048 ----- 0.807 -0.367 1.348 RESID 17 (L): -2.599 0.072 ----- -0.061 0.615 -0.281 RESID 18 (E): -0.511 -0.041 ----- 0.452 -0.153 -0.222 RESID 19 (D): 0.334 -0.193 ----- -0.754 0.877 -0.424 RESID 20 (L): 0.730 -0.193 ----- -1.441 -0.511 -0.253 RESID 21 (E): -1.129 0.014 ----- -0.298 -0.252 -0.876 RESID 22 (Q): -1.745 -0.067 ----- 0.297 -0.070 -0.876 RESID 23 (L): 0.916 -0.058 ----- -0.047 -1.368 -0.810 RESID 24 (K): -2.762 -0.105 ----- 2.004 0.331 0.043 RESID 25 (S): 0.655 -0.039 ----- -0.004 -0.165 -0.208 RESID 26 (A): -1.003 0.039 ----- -0.628 0.217 -0.163 RESID 27 (C): -2.312 0.138 ----- 0.156 2.556 -0.995 RESID 28 (K): -2.380 -0.104 ----- -0.845 -0.077 0.358 RESID 29 (E): 0.861 -0.046 ----- -0.080 -0.518 0.084 RESID 30 (D): -0.633 0.003 ----- 0.142 -0.533 0.389 RESID 31 (I): -4.858 -0.298 ----- 0.524 -0.664 -1.011 RESID 32 (P): ----- -0.168 ----- -0.030 0.076 ----- RESID 33 (S): 0.759 0.206 ----- -1.262 -0.023 -0.136 RESID 34 (E): 0.707 0.159 ----- -0.462 -0.633 0.699 RESID 35 (K): 0.817 0.332 ----- -1.814 0.704 -0.046 RESID 36 (S): -0.829 -0.418 ----- -0.051 -0.141 -0.801 RESID 37 (E): -2.276 -0.083 ----- -0.532 -0.012 0.455 RESID 38 (E): -1.505 -0.031 ----- -0.326 0.436 -0.165 RESID 39 (I): -1.594 -0.091 ----- -0.175 1.587 0.358 RESID 40 (T): -1.598 0.122 ----- -1.143 0.722 0.251 RESID 41 (T): -3.892 0.054 ----- -1.828 2.849 -0.200 RESID 42 (G): -2.550 ----- ----- 0.270 ----- 0.190 RESID 43 (S): -2.737 0.028 ----- 0.028 -0.763 -0.128 RESID 44 (A): -0.824 0.073 ----- -0.376 1.096 -0.077 RESID 45 (W): 2.444 -0.170 ----- 1.141 -1.671 0.282 RESID 46 (F): -1.921 0.202 ----- -0.327 -0.386 0.476 RESID 47 (S): -1.700 0.251 ----- -0.329 -0.031 -0.456 RESID 48 (F): 0.149 0.036 ----- 0.813 0.151 0.091 RESID 49 (L): 0.092 0.102 ----- 0.047 -0.010 -0.290 RESID 50 (E): 3.062 0.334 ----- 0.307 1.128 0.030 RESID 51 (S): 2.878 -0.119 ----- 0.072 -0.745 0.583 RESID 52 (H): 0.251 -0.147 ----- 2.477 -2.517 -0.196 RESID 53 (N): -4.637 -0.187 ----- 1.706 -0.537 -0.846 RESID 54 (K): -5.379 -0.125 ----- -1.450 0.164 0.540 RESID 55 (L): 0.212 0.076 ----- 0.308 2.655 -0.812 RESID 56 (D): -6.358 -0.311 ----- -1.015 -0.847 -0.520 RESID 57 (K): -4.211 -0.741 ----- -0.343 -1.079 -0.686 RESID 58 (D): 3.294 0.588 ----- -0.183 1.790 0.139 RESID 59 (N): 1.633 0.229 ----- -0.806 0.098 -0.370 RESID 60 (L): 5.554 -0.453 ----- -1.962 -0.915 0.621 RESID 61 (S): -3.896 -0.188 ----- 0.152 0.045 -0.490 RESID 62 (Y): 3.620 -0.023 ----- 2.178 0.984 0.468 RESID 63 (I): -5.187 0.234 ----- 1.170 -0.517 0.057 RESID 64 (E): -1.073 -0.352 ----- 0.688 0.589 -0.545 RESID 65 (H): -1.740 -0.063 ----- -0.255 -1.143 -0.493 RESID 66 (I): -0.771 -0.035 ----- -1.909 -1.090 0.207 RESID 67 (F): 3.920 0.389 ----- -4.018 -0.857 0.768 RESID 68 (E): 0.994 -0.051 ----- 0.924 -0.062 0.317 RESID 69 (I): 4.327 0.029 ----- 1.307 -0.580 0.555 RESID 70 (S): -0.852 0.064 ----- 0.896 -1.184 -0.144 RESID 71 (R): -9.572 -0.355 ----- 0.452 -1.433 -0.861 RESID 72 (R): -4.895 0.152 ----- -4.172 -1.834 -0.315 RESID 73 (P): ----- -0.183 ----- -0.407 -0.493 ----- RESID 74 (D): 0.036 -0.215 ----- -1.369 -1.800 0.374 RESID 75 (L): 0.336 -0.134 ----- -0.895 -2.743 -0.457 RESID 76 (L): -1.782 0.132 ----- -0.003 1.136 -0.364 RESID 77 (T): -1.013 -0.027 ----- -0.272 0.455 0.101 RESID 78 (M): -0.279 0.008 ----- 0.438 0.464 -0.604 RESID 79 (V): 0.333 -0.014 ----- 0.752 0.464 0.158 RESID 80 (V): 0.581 -0.087 ----- -0.822 0.266 0.025 RESID 81 (D): 2.264 0.029 ----- 0.378 -0.381 0.173 RESID 82 (Y): 0.071 0.082 ----- 0.053 0.164 -0.335 RESID 83 (R): 0.665 -0.076 ----- 0.672 0.769 0.574 RESID 84 (T): -2.947 -0.057 ----- -1.530 0.473 0.401 RESID 85 (R): -0.242 0.048 ----- -0.592 1.535 -0.573 RESID 86 (V): -2.572 -0.055 ----- -0.382 1.241 -0.067 RESID 87 (L): -1.207 0.139 ----- -2.092 0.003 0.142 RESID 88 (K): -0.065 0.048 ----- -1.744 -0.699 -0.585 RESID 89 (I): 1.861 0.164 ----- -1.018 -0.014 -0.425 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 86 Average Difference: 0.554 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 86 Average Difference: 0.009 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 88 Average Difference: 0.189 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 86 Average Difference: -0.067 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 86 Average Difference: 0.073 +/- 0.479 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 122.551 1.833 RESID 2 (A): HA 4.199 4.199 4.158 0.041 RESID 2 (A): CA 54.652 54.652 55.289 -0.637 RESID 2 (A): CB 18.385 18.385 18.552 -0.168 RESID 2 (A): H 8.326 8.326 8.632 -0.306 RESID 3 (E): N 118.800 118.800 118.094 0.706 RESID 3 (E): HA 4.198 4.198 4.057 0.141 RESID 3 (E): CA 59.404 59.404 59.469 -0.065 RESID 3 (E): CB 29.556 29.556 29.005 0.551 RESID 3 (E): H 8.411 8.411 8.917 -0.506 RESID 4 (Y): N 123.838 123.838 120.638 3.200 RESID 4 (Y): HA 4.004 4.004 3.555 0.449 RESID 4 (Y): CA 60.632 60.632 60.315 0.318 RESID 4 (Y): CB 38.402 38.402 37.638 0.764 RESID 4 (Y): H 8.448 8.448 8.381 0.067 RESID 5 (G): N 105.816 105.816 106.036 -0.220 RESID 5 (G): CA 47.142 47.142 47.465 -0.323 RESID 5 (G): H 8.250 8.250 7.932 0.318 RESID 6 (T): N 119.523 119.523 119.068 0.455 RESID 6 (T): HA 3.802 3.802 3.917 -0.115 RESID 6 (T): CA 66.449 66.449 65.981 0.468 RESID 6 (T): CB 68.391 68.391 68.781 -0.390 RESID 6 (T): H 7.868 7.868 7.559 0.309 RESID 7 (L): N 123.502 123.502 123.257 0.245 RESID 7 (L): HA 4.239 4.239 4.063 0.176 RESID 7 (L): CA 58.225 58.225 57.959 0.266 RESID 7 (L): CB 39.753 39.753 40.866 -1.113 RESID 7 (L): H 7.594 7.594 8.289 -0.695 RESID 8 (L): N 115.222 115.222 117.453 -2.231 RESID 8 (L): HA 3.273 3.273 3.347 -0.074 RESID 8 (L): CA 58.134 58.134 58.030 0.104 RESID 8 (L): CB 40.136 40.136 39.904 0.232 RESID 8 (L): H 7.654 7.654 8.048 -0.394 RESID 9 (Q): N 120.743 120.743 119.112 1.631 RESID 9 (Q): HA 3.879 3.879 3.950 -0.071 RESID 9 (Q): CA 58.776 58.776 59.076 -0.300 RESID 9 (Q): CB 28.928 28.928 27.999 0.929 RESID 9 (Q): H 7.688 7.688 7.643 0.045 RESID 10 (D): N 122.554 122.554 120.899 1.655 RESID 10 (D): HA 4.333 4.333 4.334 -0.001 RESID 10 (D): CA 57.677 57.677 57.366 0.311 RESID 10 (D): CB 39.937 39.937 40.290 -0.353 RESID 10 (D): H 8.656 8.656 8.192 0.464 RESID 11 (L): N 119.408 119.408 117.626 1.782 RESID 11 (L): HA 3.886 3.886 4.174 -0.288 RESID 11 (L): CA 58.485 58.485 58.092 0.393 RESID 11 (L): CB 43.253 43.253 41.057 2.196 RESID 11 (L): H 8.805 8.805 7.752 1.053 RESID 12 (T): N 113.945 113.945 115.553 -1.608 RESID 12 (T): HA 3.875 3.875 4.004 -0.129 RESID 12 (T): CA 67.829 67.829 67.180 0.649 RESID 12 (T): CB 68.521 68.521 68.544 -0.023 RESID 12 (T): H 8.305 8.305 8.165 0.140 RESID 13 (N): N 119.138 119.138 116.145 2.993 RESID 13 (N): HA 4.590 4.590 4.586 0.004 RESID 13 (N): CA 54.650 54.650 55.306 -0.656 RESID 13 (N): CB 38.263 38.263 38.565 -0.302 RESID 13 (N): H 8.180 8.180 8.378 -0.198 RESID 14 (N): N 117.905 117.905 115.785 2.120 RESID 14 (N): HA 4.826 4.826 4.687 0.139 RESID 14 (N): CA 53.358 53.358 53.269 0.089 RESID 14 (N): CB 41.458 41.458 39.563 1.895 RESID 14 (N): H 7.778 7.778 7.588 0.190 RESID 15 (I): N 120.690 120.690 121.971 -1.281 RESID 15 (I): HA 4.711 4.711 4.068 0.643 RESID 15 (I): CA 60.877 60.877 60.906 -0.029 RESID 15 (I): CB 41.344 41.344 36.846 4.498 RESID 15 (I): H 7.234 7.234 7.508 -0.274 RESID 16 (T): N 120.066 120.066 119.138 0.928 RESID 16 (T): HA 4.536 4.536 4.467 0.069 RESID 16 (T): CA 60.804 60.804 60.313 0.491 RESID 16 (T): CB 71.263 71.263 71.143 0.120 RESID 16 (T): H 9.188 9.188 8.145 1.043 RESID 17 (L): N 121.043 121.043 123.186 -2.143 RESID 17 (L): HA 3.996 3.996 3.921 0.075 RESID 17 (L): CA 58.693 58.693 58.557 0.136 RESID 17 (L): CB 41.327 41.327 41.851 -0.524 RESID 17 (L): H 8.662 8.662 8.838 -0.176 RESID 18 (E): N 118.968 118.968 118.585 0.383 RESID 18 (E): HA 3.947 3.947 3.911 0.036 RESID 18 (E): CA 59.986 59.986 59.739 0.247 RESID 18 (E): CB 29.148 29.148 29.169 -0.021 RESID 18 (E): H 8.374 8.374 8.383 -0.009 RESID 19 (D): N 121.542 121.542 121.195 0.347 RESID 19 (D): HA 4.143 4.143 4.329 -0.186 RESID 19 (D): CA 56.591 56.591 57.666 -1.075 RESID 19 (D): CB 41.312 41.312 40.510 0.803 RESID 19 (D): H 7.857 7.857 8.488 -0.631 RESID 20 (L): N 120.904 120.904 119.684 1.220 RESID 20 (L): HA 3.417 3.417 3.620 -0.203 RESID 20 (L): CA 56.914 56.914 58.290 -1.376 RESID 20 (L): CB 41.102 41.102 41.615 -0.513 RESID 20 (L): H 8.412 8.412 7.966 0.446 RESID 21 (E): N 117.187 117.187 118.086 -0.899 RESID 21 (E): HA 3.798 3.798 3.749 0.049 RESID 21 (E): CA 59.271 59.271 59.596 -0.325 RESID 21 (E): CB 28.917 28.917 29.005 -0.088 RESID 21 (E): H 7.462 7.462 7.791 -0.329 RESID 22 (Q): N 118.617 118.617 120.291 -1.674 RESID 22 (Q): HA 4.019 4.019 4.045 -0.026 RESID 22 (Q): CA 58.587 58.587 58.911 -0.324 RESID 22 (Q): CB 28.235 28.235 28.579 -0.344 RESID 22 (Q): H 7.135 7.135 7.583 -0.448 RESID 23 (L): N 121.325 121.325 120.403 0.922 RESID 23 (L): HA 3.705 3.705 3.883 -0.178 RESID 23 (L): CA 57.785 57.785 57.450 0.335 RESID 23 (L): CB 39.620 39.620 41.337 -1.717 RESID 23 (L): H 7.833 7.833 7.709 0.124 RESID 24 (K): N 116.045 116.045 118.735 -2.690 RESID 24 (K): HA 3.650 3.650 3.578 0.072 RESID 24 (K): CA 60.545 60.545 59.710 0.835 RESID 24 (K): CB 31.812 31.812 31.976 -0.164 RESID 24 (K): H 8.307 8.307 8.365 -0.058 RESID 25 (S): N 116.071 116.071 115.437 0.634 RESID 25 (S): HA 4.111 4.111 4.076 0.035 RESID 25 (S): CA 61.557 61.557 61.882 -0.325 RESID 25 (S): CB 62.565 62.565 62.782 -0.217 RESID 25 (S): H 7.781 7.781 7.646 0.135 RESID 26 (A): N 123.448 123.448 124.604 -1.156 RESID 26 (A): HA 4.175 4.175 4.039 0.136 RESID 26 (A): CA 54.249 54.249 54.796 -0.547 RESID 26 (A): CB 18.713 18.713 18.389 0.324 RESID 26 (A): H 7.735 7.735 7.921 -0.186 RESID 27 (C): N 113.480 113.480 115.483 -2.003 RESID 27 (C): HA 4.631 4.631 4.454 0.177 RESID 27 (C): CA 59.381 59.381 60.193 -0.812 RESID 27 (C): CB 28.634 28.634 26.569 2.065 RESID 27 (C): H 7.390 7.390 8.267 -0.877 RESID 28 (K): N 118.354 118.354 120.838 -2.484 RESID 28 (K): HA 3.945 3.945 4.026 -0.081 RESID 28 (K): CA 58.420 58.420 59.112 -0.692 RESID 28 (K): CB 31.547 31.547 31.627 -0.080 RESID 28 (K): H 7.634 7.634 7.335 0.299 RESID 29 (E): N 118.875 118.875 117.743 1.132 RESID 29 (E): HA 4.157 4.157 4.196 -0.039 RESID 29 (E): CA 58.240 58.240 58.271 -0.031 RESID 29 (E): CB 28.864 28.864 29.627 -0.762 RESID 29 (E): H 8.552 8.552 8.474 0.078 RESID 30 (D): N 117.610 117.610 118.224 -0.614 RESID 30 (D): HA 4.588 4.588 4.628 -0.040 RESID 30 (D): CA 55.883 55.883 55.597 0.286 RESID 30 (D): CB 41.527 41.527 41.903 -0.376 RESID 30 (D): H 7.962 7.962 7.629 0.333 RESID 31 (I): N 116.930 116.930 122.398 -5.468 RESID 31 (I): HA 4.367 4.367 4.761 -0.394 RESID 31 (I): CA 58.033 58.033 57.473 0.560 RESID 31 (I): CB 38.769 38.769 39.946 -1.177 RESID 31 (I): H 7.317 7.317 8.319 -1.002 RESID 32 (P): HA 4.461 4.461 4.592 -0.131 RESID 32 (P): CA 62.845 62.845 63.123 -0.278 RESID 32 (P): CB 32.514 32.514 32.332 0.182 RESID 33 (S): N 119.808 119.808 119.628 0.180 RESID 33 (S): HA 4.141 4.141 3.942 0.199 RESID 33 (S): CA 61.125 61.125 62.032 -0.908 RESID 33 (S): CB 63.000 63.000 63.047 -0.047 RESID 33 (S): H 8.778 8.778 8.920 -0.142 RESID 34 (E): N 120.906 120.906 119.272 1.634 RESID 34 (E): HA 4.205 4.205 4.055 0.150 RESID 34 (E): CA 58.700 58.700 59.862 -1.162 RESID 34 (E): CB 28.712 28.712 29.363 -0.651 RESID 34 (E): H 9.336 9.336 8.723 0.613 RESID 35 (K): N 117.698 117.698 117.859 -0.161 RESID 35 (K): HA 4.347 4.347 3.942 0.405 RESID 35 (K): CA 55.460 55.460 57.794 -2.334 RESID 35 (K): CB 32.257 32.257 31.527 0.730 RESID 35 (K): H 7.659 7.659 7.817 -0.158 RESID 36 (S): N 114.472 114.472 115.364 -0.892 RESID 36 (S): HA 3.652 3.652 4.000 -0.348 RESID 36 (S): CA 61.450 61.450 61.648 -0.198 RESID 36 (S): CB 62.820 62.820 62.960 -0.140 RESID 36 (S): H 7.732 7.732 8.532 -0.800 RESID 37 (E): N 118.258 118.258 119.505 -1.247 RESID 37 (E): HA 3.970 3.970 4.006 -0.036 RESID 37 (E): CA 58.113 58.113 58.576 -0.463 RESID 37 (E): CB 29.544 29.544 29.287 0.257 RESID 37 (E): H 8.187 8.187 7.763 0.424 RESID 38 (E): N 115.652 115.652 115.373 0.279 RESID 38 (E): HA 4.196 4.196 4.193 0.003 RESID 38 (E): CA 56.494 56.494 56.712 -0.218 RESID 38 (E): CB 30.102 30.102 29.518 0.584 RESID 38 (E): H 7.472 7.472 7.620 -0.148 RESID 39 (I): N 121.367 121.367 122.715 -1.348 RESID 39 (I): HA 3.985 3.985 4.069 -0.084 RESID 39 (I): CA 60.919 60.919 61.169 -0.250 RESID 39 (I): CB 37.404 37.404 35.945 1.459 RESID 39 (I): H 7.504 7.504 7.191 0.313 RESID 40 (T): N 115.102 115.102 117.571 -2.469 RESID 40 (T): HA 4.459 4.459 4.389 0.070 RESID 40 (T): CA 61.169 61.169 62.339 -1.170 RESID 40 (T): CB 69.913 69.913 68.885 1.028 RESID 40 (T): H 8.173 8.173 8.104 0.069 RESID 41 (T): N 108.664 108.664 112.220 -3.556 RESID 41 (T): HA 4.602 4.602 4.498 0.104 RESID 41 (T): CA 59.116 59.116 60.474 -1.358 RESID 41 (T): CB 73.442 73.442 70.303 3.139 RESID 41 (T): H 7.104 7.104 7.324 -0.220 RESID 42 (G): N 109.200 109.200 111.489 -2.289 RESID 42 (G): CA 47.511 47.511 47.282 0.230 RESID 42 (G): H 9.196 9.196 9.015 0.181 RESID 43 (S): N 114.564 114.564 117.095 -2.531 RESID 43 (S): HA 4.360 4.360 4.325 0.035 RESID 43 (S): CA 61.523 61.523 61.898 -0.375 RESID 43 (S): CB 62.448 62.448 63.094 -0.646 RESID 43 (S): H 8.208 8.208 8.385 -0.177 RESID 44 (A): N 123.757 123.757 124.539 -0.782 RESID 44 (A): HA 4.281 4.281 4.215 0.066 RESID 44 (A): CA 54.526 54.526 54.905 -0.379 RESID 44 (A): CB 19.333 19.333 18.276 1.056 RESID 44 (A): H 7.964 7.964 7.977 -0.013 RESID 45 (W): N 122.904 122.904 120.588 2.316 RESID 45 (W): HA 4.228 4.228 4.392 -0.164 RESID 45 (W): CA 61.630 61.630 60.327 1.303 RESID 45 (W): CB 27.524 27.524 29.146 -1.623 RESID 45 (W): H 8.001 8.001 7.739 0.262 RESID 46 (F): N 116.699 116.699 118.184 -1.485 RESID 46 (F): HA 3.886 3.886 3.583 0.303 RESID 46 (F): CA 61.692 61.692 62.003 -0.311 RESID 46 (F): CB 37.845 37.845 37.930 -0.085 RESID 46 (F): H 8.250 8.250 8.046 0.204 RESID 47 (S): N 113.740 113.740 115.856 -2.116 RESID 47 (S): HA 4.419 4.419 4.454 -0.035 RESID 47 (S): CA 61.723 61.723 61.438 0.284 RESID 47 (S): CB 62.769 62.769 62.607 0.162 RESID 47 (S): H 8.331 8.331 8.740 -0.409 RESID 48 (F): N 124.310 124.310 124.232 0.078 RESID 48 (F): HA 4.252 4.252 4.211 0.041 RESID 48 (F): CA 61.787 61.787 60.833 0.954 RESID 48 (F): CB 38.931 38.931 38.717 0.214 RESID 48 (F): H 8.175 8.175 7.999 0.176 RESID 49 (L): N 120.565 120.565 120.393 0.172 RESID 49 (L): HA 3.522 3.522 3.272 0.250 RESID 49 (L): CA 58.233 58.233 58.049 0.184 RESID 49 (L): CB 41.525 41.525 41.458 0.067 RESID 49 (L): H 8.212 8.212 8.434 -0.222 RESID 50 (E): N 120.639 120.639 117.594 3.045 RESID 50 (E): HA 4.576 4.576 4.215 0.361 RESID 50 (E): CA 59.176 59.176 58.878 0.298 RESID 50 (E): CB 30.624 30.624 29.480 1.144 RESID 50 (E): H 8.702 8.702 8.623 0.079 RESID 51 (S): N 116.044 116.044 113.228 2.816 RESID 51 (S): HA 4.178 4.178 4.310 -0.132 RESID 51 (S): CA 60.575 60.575 60.520 0.055 RESID 51 (S): CB 62.881 62.881 63.663 -0.782 RESID 51 (S): H 8.272 8.272 7.653 0.619 RESID 52 (H): N 118.134 118.134 118.538 -0.404 RESID 52 (H): HA 4.404 4.404 4.614 -0.210 RESID 52 (H): CA 56.417 56.417 53.890 2.527 RESID 52 (H): CB 28.420 28.420 31.104 -2.684 RESID 52 (H): H 7.217 7.217 7.519 -0.302 RESID 53 (N): N 113.597 113.597 120.542 -6.945 RESID 53 (N): HA 4.510 4.510 4.695 -0.185 RESID 53 (N): CA 54.805 54.805 53.697 1.109 RESID 53 (N): CB 36.763 36.763 37.346 -0.583 RESID 53 (N): H 7.893 7.893 8.885 -0.992 RESID 54 (K): N 113.123 113.123 119.033 -5.910 RESID 54 (K): HA 4.235 4.235 4.429 -0.194 RESID 54 (K): CA 54.263 54.263 56.029 -1.766 RESID 54 (K): CB 33.545 33.545 33.837 -0.292 RESID 54 (K): H 8.082 8.082 7.851 0.231 RESID 55 (L): N 120.215 120.215 119.912 0.303 RESID 55 (L): HA 4.655 4.655 4.602 0.053 RESID 55 (L): CA 55.267 55.267 54.715 0.552 RESID 55 (L): CB 46.377 46.377 43.778 2.599 RESID 55 (L): H 6.882 6.882 7.440 -0.558 RESID 56 (D): N 120.831 120.831 127.712 -6.881 RESID 56 (D): HA 4.392 4.392 4.720 -0.328 RESID 56 (D): CA 53.666 53.666 53.658 0.008 RESID 56 (D): CB 42.315 42.315 42.730 -0.415 RESID 56 (D): H 8.078 8.078 8.535 -0.457 RESID 57 (K): N 115.203 115.203 119.269 -4.066 RESID 57 (K): HA 3.365 3.365 4.205 -0.840 RESID 57 (K): CA 58.652 58.652 58.996 -0.344 RESID 57 (K): CB 31.318 31.318 32.369 -1.051 RESID 57 (K): H 7.958 7.958 8.614 -0.656 RESID 58 (D): N 118.074 118.074 113.595 4.479 RESID 58 (D): HA 4.957 4.957 4.385 0.572 RESID 58 (D): CA 54.283 54.283 54.518 -0.235 RESID 58 (D): CB 43.059 43.059 40.698 2.361 RESID 58 (D): H 8.336 8.336 7.918 0.418 RESID 59 (N): N 119.835 119.835 118.628 1.207 RESID 59 (N): HA 4.960 4.960 4.766 0.194 RESID 59 (N): CA 52.729 52.729 53.548 -0.819 RESID 59 (N): CB 38.877 38.877 39.409 -0.532 RESID 59 (N): H 7.850 7.850 8.082 -0.232 RESID 60 (L): N 125.541 125.541 120.685 4.856 RESID 60 (L): HA 4.560 4.560 4.990 -0.430 RESID 60 (L): CA 54.248 54.248 56.755 -2.507 RESID 60 (L): CB 42.190 42.190 42.458 -0.268 RESID 60 (L): H 8.995 8.995 8.383 0.612 RESID 61 (S): N 114.344 114.344 117.553 -3.209 RESID 61 (S): HA 4.159 4.159 4.357 -0.198 RESID 61 (S): CA 62.002 62.002 61.378 0.624 RESID 61 (S): CB 62.987 62.987 62.831 0.156 RESID 61 (S): H 7.880 7.880 8.158 -0.278 RESID 62 (Y): N 125.087 125.087 122.864 2.223 RESID 62 (Y): HA 4.299 4.299 4.305 -0.006 RESID 62 (Y): CA 62.205 62.205 59.111 3.094 RESID 62 (Y): CB 38.925 38.925 38.050 0.875 RESID 62 (Y): H 8.765 8.765 8.196 0.569 RESID 63 (I): N 111.338 111.338 116.417 -5.079 RESID 63 (I): HA 3.642 3.642 3.582 0.060 RESID 63 (I): CA 65.118 65.118 64.131 0.987 RESID 63 (I): CB 37.383 37.383 37.910 -0.527 RESID 63 (I): H 7.631 7.631 7.694 -0.063 RESID 64 (E): N 121.049 121.049 122.061 -1.012 RESID 64 (E): HA 3.725 3.725 4.119 -0.394 RESID 64 (E): CA 60.895 60.895 60.183 0.712 RESID 64 (E): CB 30.238 30.238 29.663 0.575 RESID 64 (E): H 7.987 7.987 8.418 -0.431 RESID 65 (H): N 117.657 117.657 119.298 -1.641 RESID 65 (H): HA 4.438 4.438 4.346 0.092 RESID 65 (H): CA 59.022 59.022 59.470 -0.448 RESID 65 (H): CB 28.587 28.587 29.783 -1.196 RESID 65 (H): H 7.513 7.513 7.950 -0.437 RESID 66 (I): N 118.281 118.281 119.108 -0.827 RESID 66 (I): HA 3.427 3.427 3.561 -0.134 RESID 66 (I): CA 61.738 61.738 63.696 -1.958 RESID 66 (I): CB 35.086 35.086 36.220 -1.134 RESID 66 (I): H 7.924 7.924 7.715 0.209 RESID 67 (F): N 121.084 121.084 116.450 4.634 RESID 67 (F): HA 4.466 4.466 4.184 0.282 RESID 67 (F): CA 57.682 57.682 61.157 -3.475 RESID 67 (F): CB 36.678 36.678 37.720 -1.042 RESID 67 (F): H 8.737 8.737 8.005 0.732 RESID 68 (E): N 120.739 120.739 120.310 0.429 RESID 68 (E): HA 4.086 4.086 4.049 0.037 RESID 68 (E): CA 60.100 60.100 59.147 0.953 RESID 68 (E): CB 29.735 29.735 30.076 -0.341 RESID 68 (E): H 8.228 8.228 7.644 0.584 RESID 69 (I): N 117.535 117.535 114.149 3.386 RESID 69 (I): HA 4.040 4.040 3.874 0.166 RESID 69 (I): CA 64.231 64.231 63.001 1.230 RESID 69 (I): CB 37.627 37.627 37.928 -0.301 RESID 69 (I): H 8.393 8.393 7.872 0.521 RESID 70 (S): N 115.058 115.058 115.974 -0.916 RESID 70 (S): HA 4.419 4.419 4.357 0.062 RESID 70 (S): CA 58.502 58.502 58.759 -0.257 RESID 70 (S): CB 63.029 63.029 64.055 -1.026 RESID 70 (S): H 7.857 7.857 7.656 0.201 RESID 71 (R): N 115.621 115.621 125.683 -10.062 RESID 71 (R): HA 3.902 3.902 4.288 -0.386 RESID 71 (R): CA 56.452 56.452 55.228 1.224 RESID 71 (R): CB 26.350 26.350 27.967 -1.617 RESID 71 (R): H 7.753 7.753 8.942 -1.189 RESID 72 (R): N 115.226 115.226 120.146 -4.920 RESID 72 (R): HA 5.074 5.074 4.866 0.208 RESID 72 (R): CA 49.613 49.613 53.810 -4.197 RESID 72 (R): CB 28.562 28.562 30.169 -1.607 RESID 72 (R): H 8.006 8.006 8.352 -0.346 RESID 73 (P): HA 4.337 4.337 4.559 -0.222 RESID 73 (P): CA 64.698 64.698 64.368 0.330 RESID 73 (P): CB 31.329 31.329 31.856 -0.527 RESID 74 (D): N 118.600 118.600 118.003 0.597 RESID 74 (D): HA 4.180 4.180 4.422 -0.242 RESID 74 (D): CA 55.990 55.990 57.669 -1.679 RESID 74 (D): CB 38.035 38.035 40.226 -2.191 RESID 74 (D): H 9.152 9.152 8.657 0.495 RESID 75 (L): N 120.762 120.762 119.673 1.089 RESID 75 (L): HA 3.907 3.907 3.967 -0.060 RESID 75 (L): CA 56.362 56.362 57.030 -0.668 RESID 75 (L): CB 38.639 38.639 41.301 -2.662 RESID 75 (L): H 7.044 7.044 7.425 -0.381 RESID 76 (L): N 118.917 118.917 120.238 -1.321 RESID 76 (L): HA 4.118 4.118 3.962 0.156 RESID 76 (L): CA 58.853 58.853 58.634 0.219 RESID 76 (L): CB 42.606 42.606 41.394 1.212 RESID 76 (L): H 7.850 7.850 7.519 0.331 RESID 77 (T): N 114.574 114.574 115.301 -0.727 RESID 77 (T): HA 3.830 3.830 3.936 -0.106 RESID 77 (T): CA 66.882 66.882 67.139 -0.257 RESID 77 (T): CB 68.991 68.991 68.345 0.646 RESID 77 (T): H 8.287 8.287 8.072 0.215 RESID 78 (M): N 118.873 118.873 118.189 0.684 RESID 78 (M): HA 4.155 4.155 4.221 -0.066 RESID 78 (M): CA 59.838 59.838 57.790 2.048 RESID 78 (M): CB 32.697 32.697 30.886 1.811 RESID 78 (M): H 7.032 7.032 7.478 -0.446 RESID 79 (V): N 120.046 120.046 119.812 0.234 RESID 79 (V): HA 3.721 3.721 3.751 -0.030 RESID 79 (V): CA 66.981 66.981 66.296 0.685 RESID 79 (V): CB 32.032 32.032 31.517 0.515 RESID 79 (V): H 7.633 7.633 7.594 0.039 RESID 80 (V): N 121.510 121.510 121.155 0.355 RESID 80 (V): HA 3.541 3.541 3.640 -0.099 RESID 80 (V): CA 67.105 67.105 67.583 -0.478 RESID 80 (V): CB 31.847 31.847 31.357 0.490 RESID 80 (V): H 8.601 8.601 8.582 0.019 RESID 81 (D): N 121.760 121.760 119.817 1.943 RESID 81 (D): HA 4.353 4.353 4.328 0.025 RESID 81 (D): CA 57.676 57.676 57.706 -0.030 RESID 81 (D): CB 40.571 40.571 40.640 -0.069 RESID 81 (D): H 8.677 8.677 8.628 0.049 RESID 82 (Y): N 121.025 121.025 121.599 -0.574 RESID 82 (Y): HA 4.187 4.187 4.049 0.138 RESID 82 (Y): CA 61.503 61.503 61.444 0.059 RESID 82 (Y): CB 38.623 38.623 38.450 0.173 RESID 82 (Y): H 7.608 7.608 8.292 -0.684 RESID 83 (R): N 119.379 119.379 118.658 0.721 RESID 83 (R): HA 3.671 3.671 3.654 0.017 RESID 83 (R): CA 59.877 59.877 59.561 0.316 RESID 83 (R): CB 30.378 30.378 29.738 0.640 RESID 83 (R): H 8.596 8.596 8.116 0.480 RESID 84 (T): N 113.330 113.330 116.173 -2.843 RESID 84 (T): HA 3.946 3.946 4.014 -0.068 RESID 84 (T): CA 65.316 65.316 67.527 -2.211 RESID 84 (T): CB 69.273 69.273 68.626 0.647 RESID 84 (T): H 8.305 8.305 7.992 0.313 RESID 85 (R): N 121.457 121.457 122.326 -0.869 RESID 85 (R): HA 4.057 4.057 4.049 0.008 RESID 85 (R): CA 58.905 58.905 59.319 -0.414 RESID 85 (R): CB 30.805 30.805 29.554 1.251 RESID 85 (R): H 7.949 7.949 8.498 -0.549 RESID 86 (V): N 117.232 117.232 120.466 -3.234 RESID 86 (V): HA 3.797 3.797 3.802 -0.005 RESID 86 (V): CA 64.264 64.264 64.923 -0.659 RESID 86 (V): CB 31.707 31.707 30.556 1.151 RESID 86 (V): H 7.962 7.962 7.824 0.138 RESID 87 (L): N 120.870 120.870 122.037 -1.167 RESID 87 (L): HA 4.158 4.158 3.999 0.159 RESID 87 (L): CA 56.056 56.056 58.092 -2.036 RESID 87 (L): CB 41.733 41.733 41.264 0.469 RESID 87 (L): H 7.463 7.463 7.330 0.133 RESID 88 (K): N 118.925 118.925 119.273 -0.348 RESID 88 (K): HA 4.168 4.168 4.108 0.060 RESID 88 (K): CA 56.689 56.689 58.154 -1.465 RESID 88 (K): CB 32.122 32.122 32.825 -0.703 RESID 88 (K): H 7.602 7.602 7.939 -0.337 RESID 89 (I): N 120.845 120.845 119.445 1.400 RESID 89 (I): HA 4.049 4.049 3.877 0.172 RESID 89 (I): CA 61.867 61.867 62.879 -1.012 RESID 89 (I): CB 38.660 38.660 38.515 0.145 RESID 89 (I): H 7.882 7.882 7.643 0.239 N HA C CA CB H RESID 3 (E): 0.706 0.141 ----- -0.065 0.551 -0.506 RESID 4 (Y): 3.200 0.449 ----- 0.318 0.764 0.067 RESID 5 (G): -0.220 ----- ----- -0.323 ----- 0.318 RESID 6 (T): 0.455 -0.115 ----- 0.468 -0.390 0.309 RESID 7 (L): 0.245 0.176 ----- 0.266 -1.113 -0.695 RESID 8 (L): -2.231 -0.074 ----- 0.104 0.232 -0.394 RESID 9 (Q): 1.631 -0.071 ----- -0.300 0.929 0.045 RESID 10 (D): 1.655 -0.001 ----- 0.311 -0.353 0.464 RESID 11 (L): 1.782 -0.288 ----- 0.393 2.196 1.053 RESID 12 (T): -1.608 -0.129 ----- 0.649 -0.023 0.140 RESID 13 (N): 2.993 0.004 ----- -0.656 -0.302 -0.198 RESID 14 (N): 2.120 0.139 ----- 0.089 1.895 0.190 RESID 15 (I): -1.281 0.643 ----- -0.029 4.498 -0.274 RESID 16 (T): 0.928 0.069 ----- 0.491 0.120 1.043 RESID 17 (L): -2.143 0.075 ----- 0.136 -0.524 -0.176 RESID 18 (E): 0.383 0.036 ----- 0.247 -0.021 -0.009 RESID 19 (D): 0.347 -0.186 ----- -1.075 0.803 -0.631 RESID 20 (L): 1.220 -0.203 ----- -1.376 -0.513 0.446 RESID 21 (E): -0.899 0.049 ----- -0.325 -0.088 -0.329 RESID 22 (Q): -1.674 -0.026 ----- -0.324 -0.344 -0.448 RESID 23 (L): 0.922 -0.178 ----- 0.335 -1.717 0.124 RESID 24 (K): -2.690 0.072 ----- 0.835 -0.164 -0.058 RESID 25 (S): 0.634 0.035 ----- -0.325 -0.217 0.135 RESID 26 (A): -1.156 0.136 ----- -0.547 0.324 -0.186 RESID 27 (C): -2.003 0.177 ----- -0.812 2.065 -0.877 RESID 28 (K): -2.484 -0.081 ----- -0.692 -0.080 0.299 RESID 29 (E): 1.132 -0.039 ----- -0.031 -0.762 0.078 RESID 30 (D): -0.614 -0.040 ----- 0.286 -0.376 0.333 RESID 31 (I): -5.468 -0.394 ----- 0.560 -1.177 -1.002 RESID 32 (P): ----- -0.131 ----- -0.278 0.182 ----- RESID 33 (S): 0.180 0.199 ----- -0.908 -0.047 -0.142 RESID 34 (E): 1.634 0.150 ----- -1.162 -0.651 0.613 RESID 35 (K): -0.161 0.405 ----- -2.334 0.730 -0.158 RESID 36 (S): -0.892 -0.348 ----- -0.198 -0.140 -0.800 RESID 37 (E): -1.247 -0.036 ----- -0.463 0.257 0.424 RESID 38 (E): 0.279 0.003 ----- -0.218 0.584 -0.148 RESID 39 (I): -1.348 -0.084 ----- -0.250 1.459 0.313 RESID 40 (T): -2.469 0.070 ----- -1.170 1.028 0.069 RESID 41 (T): -3.556 0.104 ----- -1.358 3.139 -0.220 RESID 42 (G): -2.289 ----- ----- 0.230 ----- 0.181 RESID 43 (S): -2.531 0.035 ----- -0.375 -0.646 -0.177 RESID 44 (A): -0.782 0.066 ----- -0.379 1.056 -0.013 RESID 45 (W): 2.316 -0.164 ----- 1.303 -1.623 0.262 RESID 46 (F): -1.485 0.303 ----- -0.311 -0.085 0.204 RESID 47 (S): -2.116 -0.035 ----- 0.284 0.162 -0.409 RESID 48 (F): 0.078 0.041 ----- 0.954 0.214 0.176 RESID 49 (L): 0.172 0.250 ----- 0.184 0.067 -0.222 RESID 50 (E): 3.045 0.361 ----- 0.298 1.144 0.079 RESID 51 (S): 2.816 -0.132 ----- 0.055 -0.782 0.619 RESID 52 (H): -0.404 -0.210 ----- 2.527 -2.684 -0.302 RESID 53 (N): -6.945 -0.185 ----- 1.109 -0.583 -0.992 RESID 54 (K): -5.910 -0.194 ----- -1.766 -0.292 0.231 RESID 55 (L): 0.303 0.053 ----- 0.552 2.599 -0.558 RESID 56 (D): -6.881 -0.328 ----- 0.008 -0.415 -0.457 RESID 57 (K): -4.066 -0.840 ----- -0.344 -1.051 -0.656 RESID 58 (D): 4.479 0.572 ----- -0.235 2.361 0.418 RESID 59 (N): 1.207 0.194 ----- -0.819 -0.532 -0.232 RESID 60 (L): 4.856 -0.430 ----- -2.507 -0.268 0.612 RESID 61 (S): -3.209 -0.198 ----- 0.624 0.156 -0.278 RESID 62 (Y): 2.223 -0.006 ----- 3.094 0.875 0.569 RESID 63 (I): -5.079 0.060 ----- 0.987 -0.527 -0.063 RESID 64 (E): -1.012 -0.394 ----- 0.712 0.575 -0.431 RESID 65 (H): -1.641 0.092 ----- -0.448 -1.196 -0.437 RESID 66 (I): -0.827 -0.134 ----- -1.958 -1.134 0.209 RESID 67 (F): 4.634 0.282 ----- -3.475 -1.042 0.732 RESID 68 (E): 0.429 0.037 ----- 0.953 -0.341 0.584 RESID 69 (I): 3.386 0.166 ----- 1.230 -0.301 0.521 RESID 70 (S): -0.916 0.062 ----- -0.257 -1.026 0.201 RESID 71 (R): -10.062 -0.386 ----- 1.224 -1.617 -1.189 RESID 72 (R): -4.920 0.208 ----- -4.197 -1.607 -0.346 RESID 73 (P): ----- -0.222 ----- 0.330 -0.527 ----- RESID 74 (D): 0.597 -0.242 ----- -1.679 -2.191 0.495 RESID 75 (L): 1.089 -0.060 ----- -0.668 -2.662 -0.381 RESID 76 (L): -1.321 0.156 ----- 0.219 1.212 0.331 RESID 77 (T): -0.727 -0.106 ----- -0.257 0.646 0.215 RESID 78 (M): 0.684 -0.066 ----- 2.048 1.811 -0.446 RESID 79 (V): 0.234 -0.030 ----- 0.685 0.515 0.039 RESID 80 (V): 0.355 -0.099 ----- -0.478 0.490 0.019 RESID 81 (D): 1.943 0.025 ----- -0.030 -0.069 0.049 RESID 82 (Y): -0.574 0.138 ----- 0.059 0.173 -0.684 RESID 83 (R): 0.721 0.017 ----- 0.316 0.640 0.480 RESID 84 (T): -2.843 -0.068 ----- -2.211 0.647 0.313 RESID 85 (R): -0.869 0.008 ----- -0.414 1.251 -0.549 RESID 86 (V): -3.234 -0.005 ----- -0.659 1.151 0.138 RESID 87 (L): -1.167 0.159 ----- -2.036 0.469 0.133 RESID 88 (K): -0.348 0.060 ----- -1.465 -0.703 -0.337 RESID 89 (I): 1.400 0.172 ----- -1.012 0.145 0.239 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 86 Average Difference: 0.524 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 86 Average Difference: 0.003 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 88 Average Difference: 0.209 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 86 Average Difference: -0.082 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 86 Average Difference: 0.026 +/- 0.450 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 123.833 0.551 RESID 2 (A): HA 4.199 4.199 4.186 0.013 RESID 2 (A): CA 54.652 54.652 55.247 -0.595 RESID 2 (A): CB 18.385 18.385 17.919 0.466 RESID 2 (A): H 8.326 8.326 8.390 -0.064 RESID 3 (E): N 118.800 118.800 118.317 0.483 RESID 3 (E): HA 4.198 4.198 4.099 0.099 RESID 3 (E): CA 59.404 59.404 59.722 -0.319 RESID 3 (E): CB 29.556 29.556 28.929 0.627 RESID 3 (E): H 8.411 8.411 9.149 -0.739 RESID 4 (Y): N 123.838 123.838 120.502 3.336 RESID 4 (Y): HA 4.004 4.004 3.714 0.290 RESID 4 (Y): CA 60.632 60.632 60.297 0.335 RESID 4 (Y): CB 38.402 38.402 37.741 0.661 RESID 4 (Y): H 8.448 8.448 8.334 0.114 RESID 5 (G): N 105.816 105.816 106.237 -0.421 RESID 5 (G): CA 47.142 47.142 47.501 -0.359 RESID 5 (G): H 8.250 8.250 8.259 -0.009 RESID 6 (T): N 119.523 119.523 119.077 0.446 RESID 6 (T): HA 3.802 3.802 3.915 -0.113 RESID 6 (T): CA 66.449 66.449 66.650 -0.201 RESID 6 (T): CB 68.391 68.391 68.787 -0.396 RESID 6 (T): H 7.868 7.868 8.005 -0.137 RESID 7 (L): N 123.502 123.502 123.000 0.502 RESID 7 (L): HA 4.239 4.239 3.813 0.426 RESID 7 (L): CA 58.225 58.225 58.203 0.022 RESID 7 (L): CB 39.753 39.753 41.153 -1.399 RESID 7 (L): H 7.594 7.594 7.974 -0.380 RESID 8 (L): N 115.222 115.222 117.678 -2.456 RESID 8 (L): HA 3.273 3.273 3.277 -0.004 RESID 8 (L): CA 58.134 58.134 58.469 -0.335 RESID 8 (L): CB 40.136 40.136 39.962 0.174 RESID 8 (L): H 7.654 7.654 7.503 0.151 RESID 9 (Q): N 120.743 120.743 118.825 1.918 RESID 9 (Q): HA 3.879 3.879 3.955 -0.076 RESID 9 (Q): CA 58.776 58.776 59.138 -0.362 RESID 9 (Q): CB 28.928 28.928 28.115 0.813 RESID 9 (Q): H 7.688 7.688 7.449 0.239 RESID 10 (D): N 122.554 122.554 120.681 1.873 RESID 10 (D): HA 4.333 4.333 4.366 -0.033 RESID 10 (D): CA 57.677 57.677 57.304 0.373 RESID 10 (D): CB 39.937 39.937 40.363 -0.426 RESID 10 (D): H 8.656 8.656 8.258 0.398 RESID 11 (L): N 119.408 119.408 116.928 2.480 RESID 11 (L): HA 3.886 3.886 4.265 -0.379 RESID 11 (L): CA 58.485 58.485 57.799 0.686 RESID 11 (L): CB 43.253 43.253 40.854 2.399 RESID 11 (L): H 8.805 8.805 7.747 1.058 RESID 12 (T): N 113.945 113.945 115.360 -1.415 RESID 12 (T): HA 3.875 3.875 4.049 -0.174 RESID 12 (T): CA 67.829 67.829 66.977 0.852 RESID 12 (T): CB 68.521 68.521 68.533 -0.012 RESID 12 (T): H 8.305 8.305 7.901 0.404 RESID 13 (N): N 119.138 119.138 116.977 2.161 RESID 13 (N): HA 4.590 4.590 4.594 -0.004 RESID 13 (N): CA 54.650 54.650 55.298 -0.648 RESID 13 (N): CB 38.263 38.263 38.419 -0.156 RESID 13 (N): H 8.180 8.180 8.072 0.108 RESID 14 (N): N 117.905 117.905 116.284 1.621 RESID 14 (N): HA 4.826 4.826 4.689 0.137 RESID 14 (N): CA 53.358 53.358 53.733 -0.375 RESID 14 (N): CB 41.458 41.458 39.545 1.913 RESID 14 (N): H 7.778 7.778 7.686 0.092 RESID 15 (I): N 120.690 120.690 122.444 -1.754 RESID 15 (I): HA 4.711 4.711 4.093 0.618 RESID 15 (I): CA 60.877 60.877 60.786 0.091 RESID 15 (I): CB 41.344 41.344 36.709 4.635 RESID 15 (I): H 7.234 7.234 7.491 -0.257 RESID 16 (T): N 120.066 120.066 118.629 1.437 RESID 16 (T): HA 4.536 4.536 4.489 0.047 RESID 16 (T): CA 60.804 60.804 60.401 0.403 RESID 16 (T): CB 71.263 71.263 71.190 0.073 RESID 16 (T): H 9.188 9.188 8.069 1.119 RESID 17 (L): N 121.043 121.043 122.883 -1.840 RESID 17 (L): HA 3.996 3.996 3.926 0.070 RESID 17 (L): CA 58.693 58.693 58.653 0.040 RESID 17 (L): CB 41.327 41.327 41.841 -0.514 RESID 17 (L): H 8.662 8.662 8.830 -0.168 RESID 18 (E): N 118.968 118.968 118.243 0.725 RESID 18 (E): HA 3.947 3.947 3.860 0.087 RESID 18 (E): CA 59.986 59.986 59.771 0.215 RESID 18 (E): CB 29.148 29.148 29.217 -0.069 RESID 18 (E): H 8.374 8.374 8.524 -0.150 RESID 19 (D): N 121.542 121.542 121.201 0.341 RESID 19 (D): HA 4.143 4.143 4.320 -0.177 RESID 19 (D): CA 56.591 56.591 57.675 -1.083 RESID 19 (D): CB 41.312 41.312 40.530 0.782 RESID 19 (D): H 7.857 7.857 8.607 -0.750 RESID 20 (L): N 120.904 120.904 120.771 0.133 RESID 20 (L): HA 3.417 3.417 3.808 -0.391 RESID 20 (L): CA 56.914 56.914 58.292 -1.378 RESID 20 (L): CB 41.102 41.102 41.760 -0.658 RESID 20 (L): H 8.412 8.412 8.349 0.063 RESID 21 (E): N 117.187 117.187 118.638 -1.451 RESID 21 (E): HA 3.798 3.798 3.752 0.046 RESID 21 (E): CA 59.271 59.271 59.485 -0.214 RESID 21 (E): CB 28.917 28.917 29.134 -0.216 RESID 21 (E): H 7.462 7.462 8.097 -0.635 RESID 22 (Q): N 118.617 118.617 120.253 -1.636 RESID 22 (Q): HA 4.019 4.019 4.069 -0.050 RESID 22 (Q): CA 58.587 58.587 58.479 0.108 RESID 22 (Q): CB 28.235 28.235 28.266 -0.031 RESID 22 (Q): H 7.135 7.135 8.011 -0.876 RESID 23 (L): N 121.325 121.325 120.382 0.943 RESID 23 (L): HA 3.705 3.705 3.746 -0.041 RESID 23 (L): CA 57.785 57.785 57.753 0.032 RESID 23 (L): CB 39.620 39.620 41.112 -1.492 RESID 23 (L): H 7.833 7.833 7.809 0.024 RESID 24 (K): N 116.045 116.045 118.629 -2.584 RESID 24 (K): HA 3.650 3.650 3.513 0.137 RESID 24 (K): CA 60.545 60.545 59.667 0.878 RESID 24 (K): CB 31.812 31.812 31.957 -0.145 RESID 24 (K): H 8.307 8.307 8.334 -0.027 RESID 25 (S): N 116.071 116.071 115.404 0.667 RESID 25 (S): HA 4.111 4.111 4.117 -0.006 RESID 25 (S): CA 61.557 61.557 61.528 0.029 RESID 25 (S): CB 62.565 62.565 62.650 -0.085 RESID 25 (S): H 7.781 7.781 7.958 -0.177 RESID 26 (A): N 123.448 123.448 124.608 -1.160 RESID 26 (A): HA 4.175 4.175 4.002 0.173 RESID 26 (A): CA 54.249 54.249 54.743 -0.494 RESID 26 (A): CB 18.713 18.713 18.272 0.441 RESID 26 (A): H 7.735 7.735 7.947 -0.212 RESID 27 (C): N 113.480 113.480 115.268 -1.788 RESID 27 (C): HA 4.631 4.631 4.368 0.263 RESID 27 (C): CA 59.381 59.381 60.271 -0.890 RESID 27 (C): CB 28.634 28.634 26.487 2.147 RESID 27 (C): H 7.390 7.390 8.262 -0.872 RESID 28 (K): N 118.354 118.354 120.677 -2.323 RESID 28 (K): HA 3.945 3.945 3.954 -0.009 RESID 28 (K): CA 58.420 58.420 59.299 -0.879 RESID 28 (K): CB 31.547 31.547 31.610 -0.063 RESID 28 (K): H 7.634 7.634 7.260 0.374 RESID 29 (E): N 118.875 118.875 117.672 1.203 RESID 29 (E): HA 4.157 4.157 4.201 -0.044 RESID 29 (E): CA 58.240 58.240 58.290 -0.050 RESID 29 (E): CB 28.864 28.864 29.647 -0.783 RESID 29 (E): H 8.552 8.552 8.525 0.027 RESID 30 (D): N 117.610 117.610 118.116 -0.506 RESID 30 (D): HA 4.588 4.588 4.704 -0.116 RESID 30 (D): CA 55.883 55.883 55.830 0.053 RESID 30 (D): CB 41.527 41.527 41.921 -0.394 RESID 30 (D): H 7.962 7.962 7.491 0.471 RESID 31 (I): N 116.930 116.930 122.217 -5.287 RESID 31 (I): HA 4.367 4.367 4.699 -0.332 RESID 31 (I): CA 58.033 58.033 57.301 0.732 RESID 31 (I): CB 38.769 38.769 40.117 -1.347 RESID 31 (I): H 7.317 7.317 8.257 -0.940 RESID 32 (P): HA 4.461 4.461 4.597 -0.136 RESID 32 (P): CA 62.845 62.845 62.835 0.010 RESID 32 (P): CB 32.514 32.514 32.557 -0.043 RESID 33 (S): N 119.808 119.808 118.935 0.873 RESID 33 (S): HA 4.141 4.141 3.877 0.264 RESID 33 (S): CA 61.125 61.125 62.518 -1.393 RESID 33 (S): CB 63.000 63.000 63.244 -0.244 RESID 33 (S): H 8.778 8.778 8.909 -0.131 RESID 34 (E): N 120.906 120.906 119.425 1.481 RESID 34 (E): HA 4.205 4.205 4.071 0.134 RESID 34 (E): CA 58.700 58.700 59.521 -0.821 RESID 34 (E): CB 28.712 28.712 29.344 -0.632 RESID 34 (E): H 9.336 9.336 8.763 0.573 RESID 35 (K): N 117.698 117.698 117.776 -0.078 RESID 35 (K): HA 4.347 4.347 3.998 0.349 RESID 35 (K): CA 55.460 55.460 57.696 -2.236 RESID 35 (K): CB 32.257 32.257 31.509 0.748 RESID 35 (K): H 7.659 7.659 7.841 -0.182 RESID 36 (S): N 114.472 114.472 115.561 -1.089 RESID 36 (S): HA 3.652 3.652 3.973 -0.321 RESID 36 (S): CA 61.450 61.450 61.400 0.050 RESID 36 (S): CB 62.820 62.820 62.795 0.025 RESID 36 (S): H 7.732 7.732 8.506 -0.774 RESID 37 (E): N 118.258 118.258 119.542 -1.284 RESID 37 (E): HA 3.970 3.970 4.033 -0.063 RESID 37 (E): CA 58.113 58.113 59.000 -0.887 RESID 37 (E): CB 29.544 29.544 29.293 0.251 RESID 37 (E): H 8.187 8.187 7.767 0.420 RESID 38 (E): N 115.652 115.652 116.163 -0.511 RESID 38 (E): HA 4.196 4.196 4.213 -0.017 RESID 38 (E): CA 56.494 56.494 57.218 -0.724 RESID 38 (E): CB 30.102 30.102 29.918 0.184 RESID 38 (E): H 7.472 7.472 7.684 -0.212 RESID 39 (I): N 121.367 121.367 123.083 -1.716 RESID 39 (I): HA 3.985 3.985 4.129 -0.144 RESID 39 (I): CA 60.919 60.919 61.256 -0.337 RESID 39 (I): CB 37.404 37.404 35.501 1.903 RESID 39 (I): H 7.504 7.504 7.629 -0.125 RESID 40 (T): N 115.102 115.102 118.500 -3.398 RESID 40 (T): HA 4.459 4.459 4.344 0.115 RESID 40 (T): CA 61.169 61.169 62.523 -1.354 RESID 40 (T): CB 69.913 69.913 68.776 1.137 RESID 40 (T): H 8.173 8.173 8.323 -0.150 RESID 41 (T): N 108.664 108.664 112.636 -3.972 RESID 41 (T): HA 4.602 4.602 4.555 0.047 RESID 41 (T): CA 59.116 59.116 60.372 -1.256 RESID 41 (T): CB 73.442 73.442 70.496 2.946 RESID 41 (T): H 7.104 7.104 7.331 -0.227 RESID 42 (G): N 109.200 109.200 110.994 -1.794 RESID 42 (G): CA 47.511 47.511 47.246 0.265 RESID 42 (G): H 9.196 9.196 9.112 0.084 RESID 43 (S): N 114.564 114.564 117.782 -3.218 RESID 43 (S): HA 4.360 4.360 4.304 0.056 RESID 43 (S): CA 61.523 61.523 61.437 0.086 RESID 43 (S): CB 62.448 62.448 63.126 -0.678 RESID 43 (S): H 8.208 8.208 8.375 -0.167 RESID 44 (A): N 123.757 123.757 124.674 -0.917 RESID 44 (A): HA 4.281 4.281 4.262 0.019 RESID 44 (A): CA 54.526 54.526 54.771 -0.245 RESID 44 (A): CB 19.333 19.333 18.037 1.296 RESID 44 (A): H 7.964 7.964 8.228 -0.264 RESID 45 (W): N 122.904 122.904 120.632 2.272 RESID 45 (W): HA 4.228 4.228 4.380 -0.152 RESID 45 (W): CA 61.630 61.630 60.347 1.283 RESID 45 (W): CB 27.524 27.524 29.195 -1.671 RESID 45 (W): H 8.001 8.001 7.878 0.123 RESID 46 (F): N 116.699 116.699 118.319 -1.620 RESID 46 (F): HA 3.886 3.886 3.595 0.291 RESID 46 (F): CA 61.692 61.692 61.926 -0.234 RESID 46 (F): CB 37.845 37.845 37.986 -0.141 RESID 46 (F): H 8.250 8.250 8.193 0.057 RESID 47 (S): N 113.740 113.740 115.861 -2.121 RESID 47 (S): HA 4.419 4.419 4.522 -0.103 RESID 47 (S): CA 61.723 61.723 61.558 0.165 RESID 47 (S): CB 62.769 62.769 62.668 0.101 RESID 47 (S): H 8.331 8.331 8.853 -0.522 RESID 48 (F): N 124.310 124.310 124.205 0.105 RESID 48 (F): HA 4.252 4.252 4.191 0.061 RESID 48 (F): CA 61.787 61.787 61.084 0.703 RESID 48 (F): CB 38.931 38.931 38.810 0.121 RESID 48 (F): H 8.175 8.175 8.041 0.134 RESID 49 (L): N 120.565 120.565 120.474 0.091 RESID 49 (L): HA 3.522 3.522 3.387 0.135 RESID 49 (L): CA 58.233 58.233 57.973 0.260 RESID 49 (L): CB 41.525 41.525 41.297 0.228 RESID 49 (L): H 8.212 8.212 8.476 -0.264 RESID 50 (E): N 120.639 120.639 117.715 2.924 RESID 50 (E): HA 4.576 4.576 4.223 0.353 RESID 50 (E): CA 59.176 59.176 58.852 0.324 RESID 50 (E): CB 30.624 30.624 29.487 1.137 RESID 50 (E): H 8.702 8.702 8.635 0.067 RESID 51 (S): N 116.044 116.044 113.087 2.957 RESID 51 (S): HA 4.178 4.178 4.274 -0.096 RESID 51 (S): CA 60.575 60.575 60.480 0.095 RESID 51 (S): CB 62.881 62.881 63.621 -0.740 RESID 51 (S): H 8.272 8.272 7.665 0.607 RESID 52 (H): N 118.134 118.134 117.642 0.492 RESID 52 (H): HA 4.404 4.404 4.590 -0.186 RESID 52 (H): CA 56.417 56.417 53.629 2.788 RESID 52 (H): CB 28.420 28.420 31.227 -2.807 RESID 52 (H): H 7.217 7.217 7.382 -0.165 RESID 53 (N): N 113.597 113.597 117.553 -3.956 RESID 53 (N): HA 4.510 4.510 4.550 -0.040 RESID 53 (N): CA 54.805 54.805 53.009 1.796 RESID 53 (N): CB 36.763 36.763 37.745 -0.982 RESID 53 (N): H 7.893 7.893 8.664 -0.771 RESID 54 (K): N 113.123 113.123 118.991 -5.868 RESID 54 (K): HA 4.235 4.235 4.287 -0.052 RESID 54 (K): CA 54.263 54.263 54.872 -0.609 RESID 54 (K): CB 33.545 33.545 32.402 1.143 RESID 54 (K): H 8.082 8.082 7.288 0.794 RESID 55 (L): N 120.215 120.215 120.402 -0.187 RESID 55 (L): HA 4.655 4.655 4.962 -0.307 RESID 55 (L): CA 55.267 55.267 54.825 0.442 RESID 55 (L): CB 46.377 46.377 43.272 3.105 RESID 55 (L): H 6.882 6.882 7.290 -0.408 RESID 56 (D): N 120.831 120.831 127.537 -6.706 RESID 56 (D): HA 4.392 4.392 4.759 -0.367 RESID 56 (D): CA 53.666 53.666 53.794 -0.128 RESID 56 (D): CB 42.315 42.315 42.196 0.119 RESID 56 (D): H 8.078 8.078 9.003 -0.925 RESID 57 (K): N 115.203 115.203 117.720 -2.517 RESID 57 (K): HA 3.365 3.365 4.210 -0.845 RESID 57 (K): CA 58.652 58.652 59.129 -0.477 RESID 57 (K): CB 31.318 31.318 32.018 -0.700 RESID 57 (K): H 7.958 7.958 8.596 -0.638 RESID 58 (D): N 118.074 118.074 114.009 4.065 RESID 58 (D): HA 4.957 4.957 4.324 0.633 RESID 58 (D): CA 54.283 54.283 54.623 -0.340 RESID 58 (D): CB 43.059 43.059 40.331 2.728 RESID 58 (D): H 8.336 8.336 8.120 0.216 RESID 59 (N): N 119.835 119.835 117.788 2.047 RESID 59 (N): HA 4.960 4.960 4.708 0.252 RESID 59 (N): CA 52.729 52.729 52.936 -0.207 RESID 59 (N): CB 38.877 38.877 38.779 0.097 RESID 59 (N): H 7.850 7.850 8.094 -0.244 RESID 60 (L): N 125.541 125.541 119.988 5.553 RESID 60 (L): HA 4.560 4.560 5.057 -0.497 RESID 60 (L): CA 54.248 54.248 55.973 -1.725 RESID 60 (L): CB 42.190 42.190 42.551 -0.361 RESID 60 (L): H 8.995 8.995 8.404 0.591 RESID 61 (S): N 114.344 114.344 117.207 -2.863 RESID 61 (S): HA 4.159 4.159 4.400 -0.241 RESID 61 (S): CA 62.002 62.002 61.309 0.694 RESID 61 (S): CB 62.987 62.987 62.877 0.110 RESID 61 (S): H 7.880 7.880 8.229 -0.349 RESID 62 (Y): N 125.087 125.087 123.330 1.757 RESID 62 (Y): HA 4.299 4.299 4.303 -0.004 RESID 62 (Y): CA 62.205 62.205 61.001 1.204 RESID 62 (Y): CB 38.925 38.925 38.692 0.233 RESID 62 (Y): H 8.765 8.765 8.133 0.632 RESID 63 (I): N 111.338 111.338 116.278 -4.940 RESID 63 (I): HA 3.642 3.642 3.856 -0.214 RESID 63 (I): CA 65.118 65.118 64.113 1.005 RESID 63 (I): CB 37.383 37.383 38.215 -0.832 RESID 63 (I): H 7.631 7.631 7.923 -0.292 RESID 64 (E): N 121.049 121.049 122.580 -1.531 RESID 64 (E): HA 3.725 3.725 4.063 -0.338 RESID 64 (E): CA 60.895 60.895 60.288 0.607 RESID 64 (E): CB 30.238 30.238 29.566 0.672 RESID 64 (E): H 7.987 7.987 8.555 -0.568 RESID 65 (H): N 117.657 117.657 119.139 -1.482 RESID 65 (H): HA 4.438 4.438 4.297 0.141 RESID 65 (H): CA 59.022 59.022 59.557 -0.535 RESID 65 (H): CB 28.587 28.587 29.627 -1.040 RESID 65 (H): H 7.513 7.513 7.820 -0.307 RESID 66 (I): N 118.281 118.281 119.133 -0.852 RESID 66 (I): HA 3.427 3.427 3.454 -0.027 RESID 66 (I): CA 61.738 61.738 63.640 -1.902 RESID 66 (I): CB 35.086 35.086 36.232 -1.146 RESID 66 (I): H 7.924 7.924 7.472 0.452 RESID 67 (F): N 121.084 121.084 118.358 2.726 RESID 67 (F): HA 4.466 4.466 4.412 0.054 RESID 67 (F): CA 57.682 57.682 60.594 -2.912 RESID 67 (F): CB 36.678 36.678 38.163 -1.485 RESID 67 (F): H 8.737 8.737 8.309 0.428 RESID 68 (E): N 120.739 120.739 119.623 1.116 RESID 68 (E): HA 4.086 4.086 4.106 -0.020 RESID 68 (E): CA 60.100 60.100 58.561 1.539 RESID 68 (E): CB 29.735 29.735 29.785 -0.050 RESID 68 (E): H 8.228 8.228 7.594 0.634 RESID 69 (I): N 117.535 117.535 114.121 3.414 RESID 69 (I): HA 4.040 4.040 3.880 0.161 RESID 69 (I): CA 64.231 64.231 62.993 1.238 RESID 69 (I): CB 37.627 37.627 37.864 -0.237 RESID 69 (I): H 8.393 8.393 7.848 0.545 RESID 70 (S): N 115.058 115.058 116.443 -1.385 RESID 70 (S): HA 4.419 4.419 4.369 0.050 RESID 70 (S): CA 58.502 58.502 57.689 0.813 RESID 70 (S): CB 63.029 63.029 64.849 -1.819 RESID 70 (S): H 7.857 7.857 7.703 0.154 RESID 71 (R): N 115.621 115.621 123.713 -8.092 RESID 71 (R): HA 3.902 3.902 4.257 -0.355 RESID 71 (R): CA 56.452 56.452 55.982 0.470 RESID 71 (R): CB 26.350 26.350 27.682 -1.332 RESID 71 (R): H 7.753 7.753 8.604 -0.851 RESID 72 (R): N 115.226 115.226 119.627 -4.401 RESID 72 (R): HA 5.074 5.074 4.893 0.181 RESID 72 (R): CA 49.613 49.613 53.548 -3.935 RESID 72 (R): CB 28.562 28.562 31.105 -2.543 RESID 72 (R): H 8.006 8.006 8.510 -0.504 RESID 73 (P): HA 4.337 4.337 4.441 -0.104 RESID 73 (P): CA 64.698 64.698 64.667 0.031 RESID 73 (P): CB 31.329 31.329 31.768 -0.439 RESID 74 (D): N 118.600 118.600 118.526 0.074 RESID 74 (D): HA 4.180 4.180 4.409 -0.229 RESID 74 (D): CA 55.990 55.990 57.348 -1.358 RESID 74 (D): CB 38.035 38.035 39.911 -1.876 RESID 74 (D): H 9.152 9.152 8.538 0.614 RESID 75 (L): N 120.762 120.762 120.189 0.573 RESID 75 (L): HA 3.907 3.907 4.002 -0.095 RESID 75 (L): CA 56.362 56.362 57.231 -0.869 RESID 75 (L): CB 38.639 38.639 41.269 -2.630 RESID 75 (L): H 7.044 7.044 7.504 -0.460 RESID 76 (L): N 118.917 118.917 120.583 -1.666 RESID 76 (L): HA 4.118 4.118 3.941 0.177 RESID 76 (L): CA 58.853 58.853 58.805 0.048 RESID 76 (L): CB 42.606 42.606 41.527 1.079 RESID 76 (L): H 7.850 7.850 7.644 0.206 RESID 77 (T): N 114.574 114.574 115.664 -1.090 RESID 77 (T): HA 3.830 3.830 3.879 -0.049 RESID 77 (T): CA 66.882 66.882 67.152 -0.270 RESID 77 (T): CB 68.991 68.991 68.634 0.357 RESID 77 (T): H 8.287 8.287 8.277 0.010 RESID 78 (M): N 118.873 118.873 119.228 -0.355 RESID 78 (M): HA 4.155 4.155 4.130 0.025 RESID 78 (M): CA 59.838 59.838 59.465 0.373 RESID 78 (M): CB 32.697 32.697 32.190 0.507 RESID 78 (M): H 7.032 7.032 7.597 -0.565 RESID 79 (V): N 120.046 120.046 119.781 0.265 RESID 79 (V): HA 3.721 3.721 3.745 -0.024 RESID 79 (V): CA 66.981 66.981 66.456 0.525 RESID 79 (V): CB 32.032 32.032 31.384 0.648 RESID 79 (V): H 7.633 7.633 7.377 0.256 RESID 80 (V): N 121.510 121.510 120.966 0.544 RESID 80 (V): HA 3.541 3.541 3.640 -0.099 RESID 80 (V): CA 67.105 67.105 67.634 -0.529 RESID 80 (V): CB 31.847 31.847 31.299 0.548 RESID 80 (V): H 8.601 8.601 8.707 -0.106 RESID 81 (D): N 121.760 121.760 120.089 1.671 RESID 81 (D): HA 4.353 4.353 4.341 0.012 RESID 81 (D): CA 57.676 57.676 57.294 0.382 RESID 81 (D): CB 40.571 40.571 40.424 0.147 RESID 81 (D): H 8.677 8.677 8.631 0.046 RESID 82 (Y): N 121.025 121.025 121.221 -0.196 RESID 82 (Y): HA 4.187 4.187 4.108 0.079 RESID 82 (Y): CA 61.503 61.503 61.460 0.043 RESID 82 (Y): CB 38.623 38.623 38.605 0.018 RESID 82 (Y): H 7.608 7.608 7.917 -0.309 RESID 83 (R): N 119.379 119.379 118.740 0.639 RESID 83 (R): HA 3.671 3.671 3.727 -0.056 RESID 83 (R): CA 59.877 59.877 59.395 0.482 RESID 83 (R): CB 30.378 30.378 29.652 0.726 RESID 83 (R): H 8.596 8.596 8.239 0.357 RESID 84 (T): N 113.330 113.330 115.922 -2.592 RESID 84 (T): HA 3.946 3.946 4.099 -0.153 RESID 84 (T): CA 65.316 65.316 66.425 -1.109 RESID 84 (T): CB 69.273 69.273 68.537 0.736 RESID 84 (T): H 8.305 8.305 7.890 0.415 RESID 85 (R): N 121.457 121.457 122.443 -0.986 RESID 85 (R): HA 4.057 4.057 4.063 -0.006 RESID 85 (R): CA 58.905 58.905 59.398 -0.493 RESID 85 (R): CB 30.805 30.805 29.399 1.406 RESID 85 (R): H 7.949 7.949 8.333 -0.384 RESID 86 (V): N 117.232 117.232 119.704 -2.472 RESID 86 (V): HA 3.797 3.797 3.726 0.071 RESID 86 (V): CA 64.264 64.264 66.279 -2.015 RESID 86 (V): CB 31.707 31.707 31.219 0.488 RESID 86 (V): H 7.962 7.962 7.943 0.019 RESID 87 (L): N 120.870 120.870 121.828 -0.958 RESID 87 (L): HA 4.158 4.158 3.996 0.162 RESID 87 (L): CA 56.056 56.056 57.874 -1.818 RESID 87 (L): CB 41.733 41.733 41.721 0.012 RESID 87 (L): H 7.463 7.463 7.287 0.176 RESID 88 (K): N 118.925 118.925 118.093 0.832 RESID 88 (K): HA 4.168 4.168 4.080 0.088 RESID 88 (K): CA 56.689 56.689 58.900 -2.211 RESID 88 (K): CB 32.122 32.122 32.832 -0.710 RESID 88 (K): H 7.602 7.602 8.253 -0.651 RESID 89 (I): N 120.845 120.845 119.089 1.756 RESID 89 (I): HA 4.049 4.049 3.885 0.164 RESID 89 (I): CA 61.867 61.867 62.972 -1.105 RESID 89 (I): CB 38.660 38.660 38.637 0.023 RESID 89 (I): H 7.882 7.882 7.857 0.025 N HA C CA CB H RESID 3 (E): 0.483 0.099 ----- -0.319 0.627 -0.739 RESID 4 (Y): 3.336 0.290 ----- 0.335 0.661 0.114 RESID 5 (G): -0.421 ----- ----- -0.359 ----- -0.009 RESID 6 (T): 0.446 -0.113 ----- -0.201 -0.396 -0.137 RESID 7 (L): 0.502 0.426 ----- 0.022 -1.399 -0.380 RESID 8 (L): -2.456 -0.004 ----- -0.335 0.174 0.151 RESID 9 (Q): 1.918 -0.076 ----- -0.362 0.813 0.239 RESID 10 (D): 1.873 -0.033 ----- 0.373 -0.426 0.398 RESID 11 (L): 2.480 -0.379 ----- 0.686 2.399 1.058 RESID 12 (T): -1.415 -0.174 ----- 0.852 -0.012 0.404 RESID 13 (N): 2.161 -0.004 ----- -0.648 -0.156 0.108 RESID 14 (N): 1.621 0.137 ----- -0.375 1.913 0.092 RESID 15 (I): -1.754 0.618 ----- 0.091 4.635 -0.257 RESID 16 (T): 1.437 0.047 ----- 0.403 0.073 1.119 RESID 17 (L): -1.840 0.070 ----- 0.040 -0.514 -0.168 RESID 18 (E): 0.725 0.087 ----- 0.215 -0.069 -0.150 RESID 19 (D): 0.341 -0.177 ----- -1.083 0.782 -0.750 RESID 20 (L): 0.133 -0.391 ----- -1.378 -0.658 0.063 RESID 21 (E): -1.451 0.046 ----- -0.214 -0.216 -0.635 RESID 22 (Q): -1.636 -0.050 ----- 0.108 -0.031 -0.876 RESID 23 (L): 0.943 -0.041 ----- 0.032 -1.492 0.024 RESID 24 (K): -2.584 0.137 ----- 0.878 -0.145 -0.027 RESID 25 (S): 0.667 -0.006 ----- 0.029 -0.085 -0.177 RESID 26 (A): -1.160 0.173 ----- -0.494 0.441 -0.212 RESID 27 (C): -1.788 0.263 ----- -0.890 2.147 -0.872 RESID 28 (K): -2.323 -0.009 ----- -0.879 -0.063 0.374 RESID 29 (E): 1.203 -0.044 ----- -0.050 -0.783 0.027 RESID 30 (D): -0.506 -0.116 ----- 0.053 -0.394 0.471 RESID 31 (I): -5.287 -0.332 ----- 0.732 -1.347 -0.940 RESID 32 (P): ----- -0.136 ----- 0.010 -0.043 ----- RESID 33 (S): 0.873 0.264 ----- -1.393 -0.244 -0.131 RESID 34 (E): 1.481 0.134 ----- -0.821 -0.632 0.573 RESID 35 (K): -0.078 0.349 ----- -2.236 0.748 -0.182 RESID 36 (S): -1.089 -0.321 ----- 0.050 0.025 -0.774 RESID 37 (E): -1.284 -0.063 ----- -0.887 0.251 0.420 RESID 38 (E): -0.511 -0.017 ----- -0.724 0.184 -0.212 RESID 39 (I): -1.716 -0.144 ----- -0.337 1.903 -0.125 RESID 40 (T): -3.398 0.115 ----- -1.354 1.137 -0.150 RESID 41 (T): -3.972 0.047 ----- -1.256 2.946 -0.227 RESID 42 (G): -1.794 ----- ----- 0.265 ----- 0.084 RESID 43 (S): -3.218 0.056 ----- 0.086 -0.678 -0.167 RESID 44 (A): -0.917 0.019 ----- -0.245 1.296 -0.264 RESID 45 (W): 2.272 -0.152 ----- 1.283 -1.671 0.123 RESID 46 (F): -1.620 0.291 ----- -0.234 -0.141 0.057 RESID 47 (S): -2.121 -0.103 ----- 0.165 0.101 -0.522 RESID 48 (F): 0.105 0.061 ----- 0.703 0.121 0.134 RESID 49 (L): 0.091 0.135 ----- 0.260 0.228 -0.264 RESID 50 (E): 2.924 0.353 ----- 0.324 1.137 0.067 RESID 51 (S): 2.957 -0.096 ----- 0.095 -0.740 0.607 RESID 52 (H): 0.492 -0.186 ----- 2.788 -2.807 -0.165 RESID 53 (N): -3.956 -0.040 ----- 1.796 -0.982 -0.771 RESID 54 (K): -5.868 -0.052 ----- -0.609 1.143 0.794 RESID 55 (L): -0.187 -0.307 ----- 0.442 3.105 -0.408 RESID 56 (D): -6.706 -0.367 ----- -0.128 0.119 -0.925 RESID 57 (K): -2.517 -0.845 ----- -0.477 -0.700 -0.638 RESID 58 (D): 4.065 0.633 ----- -0.340 2.728 0.216 RESID 59 (N): 2.047 0.252 ----- -0.207 0.097 -0.244 RESID 60 (L): 5.553 -0.497 ----- -1.725 -0.361 0.591 RESID 61 (S): -2.863 -0.241 ----- 0.694 0.110 -0.349 RESID 62 (Y): 1.757 -0.004 ----- 1.204 0.233 0.632 RESID 63 (I): -4.940 -0.214 ----- 1.005 -0.832 -0.292 RESID 64 (E): -1.531 -0.338 ----- 0.607 0.672 -0.568 RESID 65 (H): -1.482 0.141 ----- -0.535 -1.040 -0.307 RESID 66 (I): -0.852 -0.027 ----- -1.902 -1.146 0.452 RESID 67 (F): 2.726 0.054 ----- -2.912 -1.485 0.428 RESID 68 (E): 1.116 -0.020 ----- 1.539 -0.050 0.634 RESID 69 (I): 3.414 0.161 ----- 1.238 -0.237 0.545 RESID 70 (S): -1.385 0.050 ----- 0.813 -1.819 0.154 RESID 71 (R): -8.092 -0.355 ----- 0.470 -1.332 -0.851 RESID 72 (R): -4.401 0.181 ----- -3.935 -2.543 -0.504 RESID 73 (P): ----- -0.104 ----- 0.031 -0.439 ----- RESID 74 (D): 0.074 -0.229 ----- -1.358 -1.876 0.614 RESID 75 (L): 0.573 -0.095 ----- -0.869 -2.630 -0.460 RESID 76 (L): -1.666 0.177 ----- 0.048 1.079 0.206 RESID 77 (T): -1.090 -0.049 ----- -0.270 0.357 0.010 RESID 78 (M): -0.355 0.025 ----- 0.373 0.507 -0.565 RESID 79 (V): 0.265 -0.024 ----- 0.525 0.648 0.256 RESID 80 (V): 0.544 -0.099 ----- -0.529 0.548 -0.106 RESID 81 (D): 1.671 0.012 ----- 0.382 0.147 0.046 RESID 82 (Y): -0.196 0.079 ----- 0.043 0.018 -0.309 RESID 83 (R): 0.639 -0.056 ----- 0.482 0.726 0.357 RESID 84 (T): -2.592 -0.153 ----- -1.109 0.736 0.415 RESID 85 (R): -0.986 -0.006 ----- -0.493 1.406 -0.384 RESID 86 (V): -2.472 0.071 ----- -2.015 0.488 0.019 RESID 87 (L): -0.958 0.162 ----- -1.818 0.012 0.176 RESID 88 (K): 0.832 0.088 ----- -2.211 -0.710 -0.651 RESID 89 (I): 1.756 0.164 ----- -1.105 0.023 0.025 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 86 Average Difference: 0.493 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 86 Average Difference: 0.009 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 88 Average Difference: 0.223 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 86 Average Difference: -0.079 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 86 Average Difference: 0.054 +/- 0.455 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.384 124.384 123.308 1.076 RESID 2 (A): HA 4.199 4.199 4.209 -0.010 RESID 2 (A): CA 54.652 54.652 55.311 -0.659 RESID 2 (A): CB 18.385 18.385 17.870 0.515 RESID 2 (A): H 8.326 8.326 8.384 -0.058 RESID 3 (E): N 118.800 118.800 118.433 0.367 RESID 3 (E): HA 4.198 4.198 4.102 0.096 RESID 3 (E): CA 59.404 59.404 59.765 -0.361 RESID 3 (E): CB 29.556 29.556 28.881 0.675 RESID 3 (E): H 8.411 8.411 9.116 -0.705 RESID 4 (Y): N 123.838 123.838 120.646 3.192 RESID 4 (Y): HA 4.004 4.004 3.605 0.399 RESID 4 (Y): CA 60.632 60.632 60.355 0.277 RESID 4 (Y): CB 38.402 38.402 37.740 0.662 RESID 4 (Y): H 8.448 8.448 8.320 0.128 RESID 5 (G): N 105.816 105.816 106.115 -0.299 RESID 5 (G): CA 47.142 47.142 47.536 -0.394 RESID 5 (G): H 8.250 8.250 8.052 0.198 RESID 6 (T): N 119.523 119.523 118.398 1.125 RESID 6 (T): HA 3.802 3.802 3.892 -0.090 RESID 6 (T): CA 66.449 66.449 66.911 -0.462 RESID 6 (T): CB 68.391 68.391 68.889 -0.498 RESID 6 (T): H 7.868 7.868 7.618 0.250 RESID 7 (L): N 123.502 123.502 123.160 0.342 RESID 7 (L): HA 4.239 4.239 3.997 0.242 RESID 7 (L): CA 58.225 58.225 57.831 0.394 RESID 7 (L): CB 39.753 39.753 40.992 -1.239 RESID 7 (L): H 7.594 7.594 8.148 -0.554 RESID 8 (L): N 115.222 115.222 117.268 -2.046 RESID 8 (L): HA 3.273 3.273 3.192 0.081 RESID 8 (L): CA 58.134 58.134 58.160 -0.026 RESID 8 (L): CB 40.136 40.136 39.973 0.163 RESID 8 (L): H 7.654 7.654 8.049 -0.395 RESID 9 (Q): N 120.743 120.743 119.194 1.549 RESID 9 (Q): HA 3.879 3.879 3.976 -0.097 RESID 9 (Q): CA 58.776 58.776 59.097 -0.321 RESID 9 (Q): CB 28.928 28.928 28.011 0.917 RESID 9 (Q): H 7.688 7.688 7.715 -0.027 RESID 10 (D): N 122.554 122.554 121.063 1.491 RESID 10 (D): HA 4.333 4.333 4.333 -0.000 RESID 10 (D): CA 57.677 57.677 57.362 0.315 RESID 10 (D): CB 39.937 39.937 40.273 -0.336 RESID 10 (D): H 8.656 8.656 8.150 0.506 RESID 11 (L): N 119.408 119.408 117.438 1.970 RESID 11 (L): HA 3.886 3.886 4.169 -0.283 RESID 11 (L): CA 58.485 58.485 58.018 0.467 RESID 11 (L): CB 43.253 43.253 41.126 2.127 RESID 11 (L): H 8.805 8.805 7.835 0.970 RESID 12 (T): N 113.945 113.945 116.012 -2.067 RESID 12 (T): HA 3.875 3.875 4.045 -0.170 RESID 12 (T): CA 67.829 67.829 67.538 0.291 RESID 12 (T): CB 68.521 68.521 68.679 -0.158 RESID 12 (T): H 8.305 8.305 8.090 0.215 RESID 13 (N): N 119.138 119.138 117.878 1.260 RESID 13 (N): HA 4.590 4.590 4.558 0.032 RESID 13 (N): CA 54.650 54.650 55.761 -1.111 RESID 13 (N): CB 38.263 38.263 38.299 -0.036 RESID 13 (N): H 8.180 8.180 8.639 -0.459 RESID 14 (N): N 117.905 117.905 115.467 2.438 RESID 14 (N): HA 4.826 4.826 4.715 0.111 RESID 14 (N): CA 53.358 53.358 52.992 0.366 RESID 14 (N): CB 41.458 41.458 39.393 2.065 RESID 14 (N): H 7.778 7.778 7.610 0.168 RESID 15 (I): N 120.690 120.690 121.952 -1.262 RESID 15 (I): HA 4.711 4.711 4.091 0.620 RESID 15 (I): CA 60.877 60.877 60.865 0.012 RESID 15 (I): CB 41.344 41.344 37.004 4.340 RESID 15 (I): H 7.234 7.234 7.430 -0.196 RESID 16 (T): N 120.066 120.066 118.556 1.510 RESID 16 (T): HA 4.536 4.536 4.556 -0.020 RESID 16 (T): CA 60.804 60.804 60.153 0.651 RESID 16 (T): CB 71.263 71.263 71.242 0.021 RESID 16 (T): H 9.188 9.188 8.414 0.774 RESID 17 (L): N 121.043 121.043 123.555 -2.512 RESID 17 (L): HA 3.996 3.996 3.863 0.133 RESID 17 (L): CA 58.693 58.693 58.946 -0.253 RESID 17 (L): CB 41.327 41.327 41.514 -0.187 RESID 17 (L): H 8.662 8.662 8.900 -0.238 RESID 18 (E): N 118.968 118.968 118.957 0.011 RESID 18 (E): HA 3.947 3.947 3.965 -0.018 RESID 18 (E): CA 59.986 59.986 59.517 0.469 RESID 18 (E): CB 29.148 29.148 29.146 0.002 RESID 18 (E): H 8.374 8.374 8.560 -0.186 RESID 19 (D): N 121.542 121.542 121.132 0.410 RESID 19 (D): HA 4.143 4.143 4.361 -0.218 RESID 19 (D): CA 56.591 56.591 57.268 -0.677 RESID 19 (D): CB 41.312 41.312 40.352 0.960 RESID 19 (D): H 7.857 7.857 8.523 -0.666 RESID 20 (L): N 120.904 120.904 120.196 0.708 RESID 20 (L): HA 3.417 3.417 3.626 -0.209 RESID 20 (L): CA 56.914 56.914 58.342 -1.428 RESID 20 (L): CB 41.102 41.102 41.614 -0.512 RESID 20 (L): H 8.412 8.412 8.335 0.077 RESID 21 (E): N 117.187 117.187 118.273 -1.086 RESID 21 (E): HA 3.798 3.798 3.754 0.044 RESID 21 (E): CA 59.271 59.271 59.621 -0.350 RESID 21 (E): CB 28.917 28.917 29.071 -0.154 RESID 21 (E): H 7.462 7.462 8.238 -0.776 RESID 22 (Q): N 118.617 118.617 120.241 -1.624 RESID 22 (Q): HA 4.019 4.019 4.055 -0.036 RESID 22 (Q): CA 58.587 58.587 58.741 -0.154 RESID 22 (Q): CB 28.235 28.235 28.657 -0.422 RESID 22 (Q): H 7.135 7.135 7.876 -0.741 RESID 23 (L): N 121.325 121.325 120.577 0.748 RESID 23 (L): HA 3.705 3.705 3.817 -0.112 RESID 23 (L): CA 57.785 57.785 57.455 0.330 RESID 23 (L): CB 39.620 39.620 41.226 -1.606 RESID 23 (L): H 7.833 7.833 7.967 -0.134 RESID 24 (K): N 116.045 116.045 119.012 -2.967 RESID 24 (K): HA 3.650 3.650 3.583 0.067 RESID 24 (K): CA 60.545 60.545 59.808 0.737 RESID 24 (K): CB 31.812 31.812 31.981 -0.169 RESID 24 (K): H 8.307 8.307 8.408 -0.101 RESID 25 (S): N 116.071 116.071 115.353 0.718 RESID 25 (S): HA 4.111 4.111 4.080 0.031 RESID 25 (S): CA 61.557 61.557 61.839 -0.282 RESID 25 (S): CB 62.565 62.565 62.647 -0.082 RESID 25 (S): H 7.781 7.781 7.833 -0.052 RESID 26 (A): N 123.448 123.448 124.492 -1.044 RESID 26 (A): HA 4.175 4.175 4.045 0.130 RESID 26 (A): CA 54.249 54.249 54.905 -0.656 RESID 26 (A): CB 18.713 18.713 18.320 0.393 RESID 26 (A): H 7.735 7.735 8.113 -0.378 RESID 27 (C): N 113.480 113.480 116.613 -3.133 RESID 27 (C): HA 4.631 4.631 4.313 0.318 RESID 27 (C): CA 59.381 59.381 61.286 -1.905 RESID 27 (C): CB 28.634 28.634 27.192 1.442 RESID 27 (C): H 7.390 7.390 8.441 -1.051 RESID 28 (K): N 118.354 118.354 120.983 -2.629 RESID 28 (K): HA 3.945 3.945 3.987 -0.042 RESID 28 (K): CA 58.420 58.420 59.171 -0.751 RESID 28 (K): CB 31.547 31.547 31.394 0.153 RESID 28 (K): H 7.634 7.634 7.777 -0.143 RESID 29 (E): N 118.875 118.875 117.766 1.109 RESID 29 (E): HA 4.157 4.157 4.209 -0.052 RESID 29 (E): CA 58.240 58.240 58.318 -0.078 RESID 29 (E): CB 28.864 28.864 29.730 -0.866 RESID 29 (E): H 8.552 8.552 8.326 0.226 RESID 30 (D): N 117.610 117.610 118.055 -0.445 RESID 30 (D): HA 4.588 4.588 4.750 -0.162 RESID 30 (D): CA 55.883 55.883 55.471 0.412 RESID 30 (D): CB 41.527 41.527 42.087 -0.559 RESID 30 (D): H 7.962 7.962 7.763 0.199 RESID 31 (I): N 116.930 116.930 122.751 -5.821 RESID 31 (I): HA 4.367 4.367 4.811 -0.444 RESID 31 (I): CA 58.033 58.033 57.230 0.803 RESID 31 (I): CB 38.769 38.769 39.634 -0.865 RESID 31 (I): H 7.317 7.317 8.574 -1.257 RESID 32 (P): HA 4.461 4.461 4.590 -0.129 RESID 32 (P): CA 62.845 62.845 62.955 -0.110 RESID 32 (P): CB 32.514 32.514 32.420 0.094 RESID 33 (S): N 119.808 119.808 120.160 -0.352 RESID 33 (S): HA 4.141 4.141 3.915 0.226 RESID 33 (S): CA 61.125 61.125 62.897 -1.772 RESID 33 (S): CB 63.000 63.000 63.273 -0.273 RESID 33 (S): H 8.778 8.778 8.916 -0.138 RESID 34 (E): N 120.906 120.906 119.874 1.032 RESID 34 (E): HA 4.205 4.205 4.042 0.163 RESID 34 (E): CA 58.700 58.700 59.436 -0.736 RESID 34 (E): CB 28.712 28.712 29.422 -0.710 RESID 34 (E): H 9.336 9.336 8.663 0.673 RESID 35 (K): N 117.698 117.698 117.128 0.570 RESID 35 (K): HA 4.347 4.347 3.999 0.348 RESID 35 (K): CA 55.460 55.460 57.497 -2.037 RESID 35 (K): CB 32.257 32.257 31.603 0.654 RESID 35 (K): H 7.659 7.659 7.770 -0.111 RESID 36 (S): N 114.472 114.472 115.895 -1.423 RESID 36 (S): HA 3.652 3.652 4.022 -0.370 RESID 36 (S): CA 61.450 61.450 61.302 0.148 RESID 36 (S): CB 62.820 62.820 62.936 -0.116 RESID 36 (S): H 7.732 7.732 8.498 -0.766 RESID 37 (E): N 118.258 118.258 120.313 -2.055 RESID 37 (E): HA 3.970 3.970 3.956 0.014 RESID 37 (E): CA 58.113 58.113 59.086 -0.973 RESID 37 (E): CB 29.544 29.544 29.460 0.084 RESID 37 (E): H 8.187 8.187 7.643 0.544 RESID 38 (E): N 115.652 115.652 117.290 -1.638 RESID 38 (E): HA 4.196 4.196 4.290 -0.094 RESID 38 (E): CA 56.494 56.494 55.765 0.729 RESID 38 (E): CB 30.102 30.102 28.708 1.394 RESID 38 (E): H 7.472 7.472 7.766 -0.294 RESID 39 (I): N 121.367 121.367 123.046 -1.679 RESID 39 (I): HA 3.985 3.985 4.137 -0.152 RESID 39 (I): CA 60.919 60.919 60.838 0.081 RESID 39 (I): CB 37.404 37.404 35.976 1.428 RESID 39 (I): H 7.504 7.504 7.344 0.160 RESID 40 (T): N 115.102 115.102 117.156 -2.054 RESID 40 (T): HA 4.459 4.459 4.414 0.045 RESID 40 (T): CA 61.169 61.169 62.208 -1.039 RESID 40 (T): CB 69.913 69.913 68.808 1.105 RESID 40 (T): H 8.173 8.173 7.883 0.290 RESID 41 (T): N 108.664 108.664 112.973 -4.309 RESID 41 (T): HA 4.602 4.602 4.496 0.106 RESID 41 (T): CA 59.116 59.116 60.599 -1.483 RESID 41 (T): CB 73.442 73.442 70.331 3.111 RESID 41 (T): H 7.104 7.104 7.371 -0.267 RESID 42 (G): N 109.200 109.200 112.086 -2.886 RESID 42 (G): CA 47.511 47.511 47.187 0.324 RESID 42 (G): H 9.196 9.196 9.003 0.193 RESID 43 (S): N 114.564 114.564 117.387 -2.823 RESID 43 (S): HA 4.360 4.360 4.388 -0.028 RESID 43 (S): CA 61.523 61.523 61.727 -0.205 RESID 43 (S): CB 62.448 62.448 63.202 -0.754 RESID 43 (S): H 8.208 8.208 8.349 -0.141 RESID 44 (A): N 123.757 123.757 124.458 -0.701 RESID 44 (A): HA 4.281 4.281 4.205 0.076 RESID 44 (A): CA 54.526 54.526 54.921 -0.395 RESID 44 (A): CB 19.333 19.333 18.236 1.097 RESID 44 (A): H 7.964 7.964 8.024 -0.060 RESID 45 (W): N 122.904 122.904 120.499 2.405 RESID 45 (W): HA 4.228 4.228 4.405 -0.177 RESID 45 (W): CA 61.630 61.630 60.327 1.303 RESID 45 (W): CB 27.524 27.524 29.170 -1.646 RESID 45 (W): H 8.001 8.001 7.708 0.293 RESID 46 (F): N 116.699 116.699 118.426 -1.727 RESID 46 (F): HA 3.886 3.886 3.617 0.269 RESID 46 (F): CA 61.692 61.692 61.969 -0.277 RESID 46 (F): CB 37.845 37.845 37.969 -0.124 RESID 46 (F): H 8.250 8.250 7.895 0.355 RESID 47 (S): N 113.740 113.740 115.013 -1.273 RESID 47 (S): HA 4.419 4.419 4.293 0.126 RESID 47 (S): CA 61.723 61.723 61.652 0.071 RESID 47 (S): CB 62.769 62.769 62.745 0.024 RESID 47 (S): H 8.331 8.331 8.881 -0.550 RESID 48 (F): N 124.310 124.310 124.477 -0.167 RESID 48 (F): HA 4.252 4.252 4.189 0.063 RESID 48 (F): CA 61.787 61.787 60.948 0.839 RESID 48 (F): CB 38.931 38.931 38.697 0.234 RESID 48 (F): H 8.175 8.175 7.999 0.176 RESID 49 (L): N 120.565 120.565 120.355 0.210 RESID 49 (L): HA 3.522 3.522 3.238 0.284 RESID 49 (L): CA 58.233 58.233 57.951 0.282 RESID 49 (L): CB 41.525 41.525 41.319 0.206 RESID 49 (L): H 8.212 8.212 8.455 -0.243 RESID 50 (E): N 120.639 120.639 117.893 2.746 RESID 50 (E): HA 4.576 4.576 4.294 0.282 RESID 50 (E): CA 59.176 59.176 58.801 0.375 RESID 50 (E): CB 30.624 30.624 29.519 1.105 RESID 50 (E): H 8.702 8.702 8.630 0.072 RESID 51 (S): N 116.044 116.044 113.246 2.798 RESID 51 (S): HA 4.178 4.178 4.289 -0.111 RESID 51 (S): CA 60.575 60.575 60.647 -0.072 RESID 51 (S): CB 62.881 62.881 63.684 -0.803 RESID 51 (S): H 8.272 8.272 7.616 0.656 RESID 52 (H): N 118.134 118.134 118.336 -0.202 RESID 52 (H): HA 4.404 4.404 4.587 -0.183 RESID 52 (H): CA 56.417 56.417 53.953 2.464 RESID 52 (H): CB 28.420 28.420 31.055 -2.635 RESID 52 (H): H 7.217 7.217 7.405 -0.188 RESID 53 (N): N 113.597 113.597 118.166 -4.569 RESID 53 (N): HA 4.510 4.510 4.721 -0.211 RESID 53 (N): CA 54.805 54.805 53.636 1.169 RESID 53 (N): CB 36.763 36.763 37.797 -1.034 RESID 53 (N): H 7.893 7.893 8.758 -0.865 RESID 54 (K): N 113.123 113.123 118.731 -5.608 RESID 54 (K): HA 4.235 4.235 4.333 -0.098 RESID 54 (K): CA 54.263 54.263 55.209 -0.945 RESID 54 (K): CB 33.545 33.545 33.161 0.383 RESID 54 (K): H 8.082 8.082 7.439 0.643 RESID 55 (L): N 120.215 120.215 120.254 -0.039 RESID 55 (L): HA 4.655 4.655 4.484 0.171 RESID 55 (L): CA 55.267 55.267 55.084 0.183 RESID 55 (L): CB 46.377 46.377 43.592 2.785 RESID 55 (L): H 6.882 6.882 7.297 -0.415 RESID 56 (D): N 120.831 120.831 127.275 -6.444 RESID 56 (D): HA 4.392 4.392 4.708 -0.316 RESID 56 (D): CA 53.666 53.666 54.605 -0.939 RESID 56 (D): CB 42.315 42.315 42.891 -0.576 RESID 56 (D): H 8.078 8.078 8.539 -0.461 RESID 57 (K): N 115.203 115.203 120.724 -5.521 RESID 57 (K): HA 3.365 3.365 4.161 -0.796 RESID 57 (K): CA 58.652 58.652 59.107 -0.455 RESID 57 (K): CB 31.318 31.318 31.917 -0.599 RESID 57 (K): H 7.958 7.958 8.702 -0.744 RESID 58 (D): N 118.074 118.074 115.840 2.234 RESID 58 (D): HA 4.957 4.957 4.363 0.594 RESID 58 (D): CA 54.283 54.283 54.925 -0.642 RESID 58 (D): CB 43.059 43.059 41.546 1.513 RESID 58 (D): H 8.336 8.336 8.241 0.095 RESID 59 (N): N 119.835 119.835 119.278 0.557 RESID 59 (N): HA 4.960 4.960 4.742 0.218 RESID 59 (N): CA 52.729 52.729 53.224 -0.495 RESID 59 (N): CB 38.877 38.877 38.896 -0.019 RESID 59 (N): H 7.850 7.850 8.039 -0.189 RESID 60 (L): N 125.541 125.541 123.528 2.013 RESID 60 (L): HA 4.560 4.560 5.145 -0.585 RESID 60 (L): CA 54.248 54.248 56.568 -2.320 RESID 60 (L): CB 42.190 42.190 42.211 -0.021 RESID 60 (L): H 8.995 8.995 8.525 0.470 RESID 61 (S): N 114.344 114.344 117.144 -2.800 RESID 61 (S): HA 4.159 4.159 4.178 -0.019 RESID 61 (S): CA 62.002 62.002 61.801 0.201 RESID 61 (S): CB 62.987 62.987 62.782 0.205 RESID 61 (S): H 7.880 7.880 8.211 -0.331 RESID 62 (Y): N 125.087 125.087 120.722 4.365 RESID 62 (Y): HA 4.299 4.299 4.258 0.041 RESID 62 (Y): CA 62.205 62.205 61.273 0.932 RESID 62 (Y): CB 38.925 38.925 38.504 0.421 RESID 62 (Y): H 8.765 8.765 8.378 0.387 RESID 63 (I): N 111.338 111.338 116.269 -4.931 RESID 63 (I): HA 3.642 3.642 3.831 -0.189 RESID 63 (I): CA 65.118 65.118 64.204 0.914 RESID 63 (I): CB 37.383 37.383 38.275 -0.892 RESID 63 (I): H 7.631 7.631 7.739 -0.108 RESID 64 (E): N 121.049 121.049 121.771 -0.722 RESID 64 (E): HA 3.725 3.725 4.141 -0.416 RESID 64 (E): CA 60.895 60.895 60.139 0.756 RESID 64 (E): CB 30.238 30.238 29.669 0.569 RESID 64 (E): H 7.987 7.987 8.552 -0.565 RESID 65 (H): N 117.657 117.657 119.084 -1.427 RESID 65 (H): HA 4.438 4.438 4.281 0.157 RESID 65 (H): CA 59.022 59.022 59.352 -0.330 RESID 65 (H): CB 28.587 28.587 29.649 -1.062 RESID 65 (H): H 7.513 7.513 7.665 -0.152 RESID 66 (I): N 118.281 118.281 119.044 -0.763 RESID 66 (I): HA 3.427 3.427 3.427 -0.000 RESID 66 (I): CA 61.738 61.738 63.499 -1.761 RESID 66 (I): CB 35.086 35.086 36.232 -1.146 RESID 66 (I): H 7.924 7.924 7.413 0.511 RESID 67 (F): N 121.084 121.084 116.454 4.630 RESID 67 (F): HA 4.466 4.466 4.159 0.307 RESID 67 (F): CA 57.682 57.682 61.348 -3.666 RESID 67 (F): CB 36.678 36.678 37.781 -1.103 RESID 67 (F): H 8.737 8.737 8.017 0.720 RESID 68 (E): N 120.739 120.739 120.119 0.620 RESID 68 (E): HA 4.086 4.086 4.065 0.021 RESID 68 (E): CA 60.100 60.100 58.963 1.137 RESID 68 (E): CB 29.735 29.735 30.087 -0.351 RESID 68 (E): H 8.228 8.228 7.698 0.530 RESID 69 (I): N 117.535 117.535 114.531 3.004 RESID 69 (I): HA 4.040 4.040 3.863 0.177 RESID 69 (I): CA 64.231 64.231 63.015 1.216 RESID 69 (I): CB 37.627 37.627 37.934 -0.307 RESID 69 (I): H 8.393 8.393 7.799 0.594 RESID 70 (S): N 115.058 115.058 116.668 -1.610 RESID 70 (S): HA 4.419 4.419 4.363 0.056 RESID 70 (S): CA 58.502 58.502 58.059 0.443 RESID 70 (S): CB 63.029 63.029 64.087 -1.058 RESID 70 (S): H 7.857 7.857 7.855 0.002 RESID 71 (R): N 115.621 115.621 125.235 -9.614 RESID 71 (R): HA 3.902 3.902 4.263 -0.361 RESID 71 (R): CA 56.452 56.452 55.962 0.490 RESID 71 (R): CB 26.350 26.350 27.816 -1.466 RESID 71 (R): H 7.753 7.753 8.723 -0.970 RESID 72 (R): N 115.226 115.226 120.680 -5.454 RESID 72 (R): HA 5.074 5.074 4.862 0.212 RESID 72 (R): CA 49.613 49.613 53.767 -4.154 RESID 72 (R): CB 28.562 28.562 30.432 -1.870 RESID 72 (R): H 8.006 8.006 8.232 -0.226 RESID 73 (P): HA 4.337 4.337 4.374 -0.037 RESID 73 (P): CA 64.698 64.698 64.948 -0.250 RESID 73 (P): CB 31.329 31.329 31.837 -0.508 RESID 74 (D): N 118.600 118.600 117.421 1.179 RESID 74 (D): HA 4.180 4.180 4.419 -0.239 RESID 74 (D): CA 55.990 55.990 57.627 -1.637 RESID 74 (D): CB 38.035 38.035 40.155 -2.120 RESID 74 (D): H 9.152 9.152 8.728 0.424 RESID 75 (L): N 120.762 120.762 119.961 0.801 RESID 75 (L): HA 3.907 3.907 3.969 -0.062 RESID 75 (L): CA 56.362 56.362 57.141 -0.779 RESID 75 (L): CB 38.639 38.639 41.337 -2.698 RESID 75 (L): H 7.044 7.044 7.439 -0.395 RESID 76 (L): N 118.917 118.917 120.684 -1.767 RESID 76 (L): HA 4.118 4.118 3.979 0.139 RESID 76 (L): CA 58.853 58.853 58.797 0.056 RESID 76 (L): CB 42.606 42.606 41.436 1.170 RESID 76 (L): H 7.850 7.850 7.573 0.277 RESID 77 (T): N 114.574 114.574 115.818 -1.244 RESID 77 (T): HA 3.830 3.830 3.909 -0.079 RESID 77 (T): CA 66.882 66.882 66.940 -0.058 RESID 77 (T): CB 68.991 68.991 68.325 0.666 RESID 77 (T): H 8.287 8.287 8.269 0.018 RESID 78 (M): N 118.873 118.873 118.470 0.403 RESID 78 (M): HA 4.155 4.155 4.149 0.006 RESID 78 (M): CA 59.838 59.838 57.344 2.494 RESID 78 (M): CB 32.697 32.697 31.083 1.614 RESID 78 (M): H 7.032 7.032 7.695 -0.663 RESID 79 (V): N 120.046 120.046 119.774 0.272 RESID 79 (V): HA 3.721 3.721 3.733 -0.012 RESID 79 (V): CA 66.981 66.981 66.570 0.411 RESID 79 (V): CB 32.032 32.032 31.587 0.445 RESID 79 (V): H 7.633 7.633 7.515 0.118 RESID 80 (V): N 121.510 121.510 121.378 0.132 RESID 80 (V): HA 3.541 3.541 3.701 -0.160 RESID 80 (V): CA 67.105 67.105 67.284 -0.178 RESID 80 (V): CB 31.847 31.847 31.415 0.432 RESID 80 (V): H 8.601 8.601 8.610 -0.009 RESID 81 (D): N 121.760 121.760 119.811 1.949 RESID 81 (D): HA 4.353 4.353 4.287 0.066 RESID 81 (D): CA 57.676 57.676 57.667 0.009 RESID 81 (D): CB 40.571 40.571 41.034 -0.463 RESID 81 (D): H 8.677 8.677 8.550 0.127 RESID 82 (Y): N 121.025 121.025 121.582 -0.557 RESID 82 (Y): HA 4.187 4.187 4.052 0.135 RESID 82 (Y): CA 61.503 61.503 61.603 -0.100 RESID 82 (Y): CB 38.623 38.623 38.502 0.121 RESID 82 (Y): H 7.608 7.608 8.089 -0.481 RESID 83 (R): N 119.379 119.379 118.748 0.631 RESID 83 (R): HA 3.671 3.671 3.742 -0.071 RESID 83 (R): CA 59.877 59.877 59.504 0.373 RESID 83 (R): CB 30.378 30.378 29.706 0.673 RESID 83 (R): H 8.596 8.596 8.638 -0.042 RESID 84 (T): N 113.330 113.330 115.600 -2.270 RESID 84 (T): HA 3.946 3.946 4.068 -0.122 RESID 84 (T): CA 65.316 65.316 66.481 -1.165 RESID 84 (T): CB 69.273 69.273 68.501 0.772 RESID 84 (T): H 8.305 8.305 7.809 0.496 RESID 85 (R): N 121.457 121.457 121.885 -0.428 RESID 85 (R): HA 4.057 4.057 4.081 -0.024 RESID 85 (R): CA 58.905 58.905 59.276 -0.371 RESID 85 (R): CB 30.805 30.805 29.370 1.435 RESID 85 (R): H 7.949 7.949 8.074 -0.125 RESID 86 (V): N 117.232 117.232 119.764 -2.532 RESID 86 (V): HA 3.797 3.797 3.697 0.100 RESID 86 (V): CA 64.264 64.264 66.227 -1.963 RESID 86 (V): CB 31.707 31.707 31.027 0.680 RESID 86 (V): H 7.962 7.962 8.192 -0.230 RESID 87 (L): N 120.870 120.870 120.958 -0.088 RESID 87 (L): HA 4.158 4.158 3.923 0.235 RESID 87 (L): CA 56.056 56.056 58.001 -1.945 RESID 87 (L): CB 41.733 41.733 41.536 0.197 RESID 87 (L): H 7.463 7.463 7.349 0.114 RESID 88 (K): N 118.925 118.925 118.831 0.094 RESID 88 (K): HA 4.168 4.168 4.102 0.066 RESID 88 (K): CA 56.689 56.689 58.873 -2.183 RESID 88 (K): CB 32.122 32.122 32.984 -0.862 RESID 88 (K): H 7.602 7.602 7.808 -0.206 RESID 89 (I): N 120.845 120.845 119.080 1.765 RESID 89 (I): HA 4.049 4.049 3.888 0.161 RESID 89 (I): CA 61.867 61.867 63.101 -1.234 RESID 89 (I): CB 38.660 38.660 38.679 -0.019 RESID 89 (I): H 7.882 7.882 8.191 -0.309 N HA C CA CB H RESID 3 (E): 0.367 0.096 ----- -0.361 0.675 -0.705 RESID 4 (Y): 3.192 0.399 ----- 0.277 0.662 0.128 RESID 5 (G): -0.299 ----- ----- -0.394 ----- 0.198 RESID 6 (T): 1.125 -0.090 ----- -0.462 -0.498 0.250 RESID 7 (L): 0.342 0.242 ----- 0.394 -1.239 -0.554 RESID 8 (L): -2.046 0.081 ----- -0.026 0.163 -0.395 RESID 9 (Q): 1.549 -0.097 ----- -0.321 0.917 -0.027 RESID 10 (D): 1.491 -0.000 ----- 0.315 -0.336 0.506 RESID 11 (L): 1.970 -0.283 ----- 0.467 2.127 0.970 RESID 12 (T): -2.067 -0.170 ----- 0.291 -0.158 0.215 RESID 13 (N): 1.260 0.032 ----- -1.111 -0.036 -0.459 RESID 14 (N): 2.438 0.111 ----- 0.366 2.065 0.168 RESID 15 (I): -1.262 0.620 ----- 0.012 4.340 -0.196 RESID 16 (T): 1.510 -0.020 ----- 0.651 0.021 0.774 RESID 17 (L): -2.512 0.133 ----- -0.253 -0.187 -0.238 RESID 18 (E): 0.011 -0.018 ----- 0.469 0.002 -0.186 RESID 19 (D): 0.410 -0.218 ----- -0.677 0.960 -0.666 RESID 20 (L): 0.708 -0.209 ----- -1.428 -0.512 0.077 RESID 21 (E): -1.086 0.044 ----- -0.350 -0.154 -0.776 RESID 22 (Q): -1.624 -0.036 ----- -0.154 -0.422 -0.741 RESID 23 (L): 0.748 -0.112 ----- 0.330 -1.606 -0.134 RESID 24 (K): -2.967 0.067 ----- 0.737 -0.169 -0.101 RESID 25 (S): 0.718 0.031 ----- -0.282 -0.082 -0.052 RESID 26 (A): -1.044 0.130 ----- -0.656 0.393 -0.378 RESID 27 (C): -3.133 0.318 ----- -1.905 1.442 -1.051 RESID 28 (K): -2.629 -0.042 ----- -0.751 0.153 -0.143 RESID 29 (E): 1.109 -0.052 ----- -0.078 -0.866 0.226 RESID 30 (D): -0.445 -0.162 ----- 0.412 -0.559 0.199 RESID 31 (I): -5.821 -0.444 ----- 0.803 -0.865 -1.257 RESID 32 (P): ----- -0.129 ----- -0.110 0.094 ----- RESID 33 (S): -0.352 0.226 ----- -1.772 -0.273 -0.138 RESID 34 (E): 1.032 0.163 ----- -0.736 -0.710 0.673 RESID 35 (K): 0.570 0.348 ----- -2.037 0.654 -0.111 RESID 36 (S): -1.423 -0.370 ----- 0.148 -0.116 -0.766 RESID 37 (E): -2.055 0.014 ----- -0.973 0.084 0.544 RESID 38 (E): -1.638 -0.094 ----- 0.729 1.394 -0.294 RESID 39 (I): -1.679 -0.152 ----- 0.081 1.428 0.160 RESID 40 (T): -2.054 0.045 ----- -1.039 1.105 0.290 RESID 41 (T): -4.309 0.106 ----- -1.483 3.111 -0.267 RESID 42 (G): -2.886 ----- ----- 0.324 ----- 0.193 RESID 43 (S): -2.823 -0.028 ----- -0.205 -0.754 -0.141 RESID 44 (A): -0.701 0.076 ----- -0.395 1.097 -0.060 RESID 45 (W): 2.405 -0.177 ----- 1.303 -1.646 0.293 RESID 46 (F): -1.727 0.269 ----- -0.277 -0.124 0.355 RESID 47 (S): -1.273 0.126 ----- 0.071 0.024 -0.550 RESID 48 (F): -0.167 0.063 ----- 0.839 0.234 0.176 RESID 49 (L): 0.210 0.284 ----- 0.282 0.206 -0.243 RESID 50 (E): 2.746 0.282 ----- 0.375 1.105 0.072 RESID 51 (S): 2.798 -0.111 ----- -0.072 -0.803 0.656 RESID 52 (H): -0.202 -0.183 ----- 2.464 -2.635 -0.188 RESID 53 (N): -4.569 -0.211 ----- 1.169 -1.034 -0.865 RESID 54 (K): -5.608 -0.098 ----- -0.945 0.383 0.643 RESID 55 (L): -0.039 0.171 ----- 0.183 2.785 -0.415 RESID 56 (D): -6.444 -0.316 ----- -0.939 -0.576 -0.461 RESID 57 (K): -5.521 -0.796 ----- -0.455 -0.599 -0.744 RESID 58 (D): 2.234 0.594 ----- -0.642 1.513 0.095 RESID 59 (N): 0.557 0.218 ----- -0.495 -0.019 -0.189 RESID 60 (L): 2.013 -0.585 ----- -2.320 -0.021 0.470 RESID 61 (S): -2.800 -0.019 ----- 0.201 0.205 -0.331 RESID 62 (Y): 4.365 0.041 ----- 0.932 0.421 0.387 RESID 63 (I): -4.931 -0.189 ----- 0.914 -0.892 -0.108 RESID 64 (E): -0.722 -0.416 ----- 0.756 0.569 -0.565 RESID 65 (H): -1.427 0.157 ----- -0.330 -1.062 -0.152 RESID 66 (I): -0.763 -0.000 ----- -1.761 -1.146 0.511 RESID 67 (F): 4.630 0.307 ----- -3.666 -1.103 0.720 RESID 68 (E): 0.620 0.021 ----- 1.137 -0.351 0.530 RESID 69 (I): 3.004 0.177 ----- 1.216 -0.307 0.594 RESID 70 (S): -1.610 0.056 ----- 0.443 -1.058 0.002 RESID 71 (R): -9.614 -0.361 ----- 0.490 -1.466 -0.970 RESID 72 (R): -5.454 0.212 ----- -4.154 -1.870 -0.226 RESID 73 (P): ----- -0.037 ----- -0.250 -0.508 ----- RESID 74 (D): 1.179 -0.239 ----- -1.637 -2.120 0.424 RESID 75 (L): 0.801 -0.062 ----- -0.779 -2.698 -0.395 RESID 76 (L): -1.767 0.139 ----- 0.056 1.170 0.277 RESID 77 (T): -1.244 -0.079 ----- -0.058 0.666 0.018 RESID 78 (M): 0.403 0.006 ----- 2.494 1.614 -0.663 RESID 79 (V): 0.272 -0.012 ----- 0.411 0.445 0.118 RESID 80 (V): 0.132 -0.160 ----- -0.178 0.432 -0.009 RESID 81 (D): 1.949 0.066 ----- 0.009 -0.463 0.127 RESID 82 (Y): -0.557 0.135 ----- -0.100 0.121 -0.481 RESID 83 (R): 0.631 -0.071 ----- 0.373 0.673 -0.042 RESID 84 (T): -2.270 -0.122 ----- -1.165 0.772 0.496 RESID 85 (R): -0.428 -0.024 ----- -0.371 1.435 -0.125 RESID 86 (V): -2.532 0.100 ----- -1.963 0.680 -0.230 RESID 87 (L): -0.088 0.235 ----- -1.945 0.197 0.114 RESID 88 (K): 0.094 0.066 ----- -2.183 -0.862 -0.206 RESID 89 (I): 1.765 0.161 ----- -1.234 -0.019 -0.309 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 86 Average Difference: 0.630 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 86 Average Difference: -0.002 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 88 Average Difference: 0.268 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 86 Average Difference: -0.071 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 86 Average Difference: 0.066 +/- 0.450 ppm