For BMRB entry 19146: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 126.631 1.029 RESID 20 (A): HA 4.316 4.316 4.163 0.153 RESID 20 (A): C 177.290 177.290 175.997 1.293 RESID 20 (A): CA 52.150 52.150 52.355 -0.204 RESID 20 (A): CB 19.264 19.264 18.408 0.856 RESID 20 (A): H 8.390 8.390 8.553 -0.163 RESID 21 (N): N 118.023 118.023 120.155 -2.132 RESID 21 (N): HA 4.611 4.611 4.780 -0.169 RESID 21 (N): C 175.171 175.171 173.143 2.028 RESID 21 (N): CA 53.209 53.209 52.557 0.652 RESID 21 (N): CB 38.804 38.804 40.257 -1.453 RESID 21 (N): H 8.393 8.393 8.367 0.026 RESID 22 (E): N 121.629 121.629 119.346 2.283 RESID 22 (E): HA 4.254 4.254 4.609 -0.355 RESID 22 (E): C 176.534 176.534 176.310 0.224 RESID 22 (E): CA 56.771 56.771 56.340 0.431 RESID 22 (E): CB 30.126 30.126 32.339 -2.213 RESID 22 (E): H 8.446 8.446 8.531 -0.085 RESID 23 (E): N 121.889 121.889 121.738 0.151 RESID 23 (E): HA 4.360 4.360 3.963 0.397 RESID 23 (E): C 176.767 176.767 176.339 0.428 RESID 23 (E): CA 56.591 56.591 58.982 -2.391 RESID 23 (E): CB 30.158 30.158 29.285 0.873 RESID 23 (E): H 8.448 8.448 9.133 -0.685 RESID 24 (T): N 114.661 114.661 114.241 0.420 RESID 24 (T): HA 4.319 4.319 4.320 -0.001 RESID 24 (T): C 174.398 174.398 174.619 -0.221 RESID 24 (T): CA 62.010 62.010 63.177 -1.167 RESID 24 (T): CB 69.692 69.692 68.763 0.929 RESID 24 (T): H 8.142 8.142 7.983 0.159 RESID 25 (D): N 122.994 122.994 122.224 0.770 RESID 25 (D): HA 4.674 4.674 4.630 0.044 RESID 25 (D): C 176.497 176.497 175.935 0.562 RESID 25 (D): CA 54.449 54.449 53.368 1.081 RESID 25 (D): CB 41.153 41.153 38.541 2.612 RESID 25 (D): H 8.444 8.444 8.367 0.077 RESID 26 (T): N 114.547 114.547 113.767 0.780 RESID 26 (T): HA 4.231 4.231 4.317 -0.086 RESID 26 (T): C 174.566 174.566 174.390 0.176 RESID 26 (T): CA 62.002 62.002 61.503 0.499 RESID 26 (T): CB 69.434 69.434 69.790 -0.356 RESID 26 (T): H 8.090 8.090 7.547 0.543 RESID 27 (A): N 126.213 126.213 124.018 2.195 RESID 27 (A): HA 4.323 4.323 5.075 -0.752 RESID 27 (A): C 177.797 177.797 175.775 2.022 RESID 27 (A): CA 52.670 52.670 51.308 1.362 RESID 27 (A): CB 19.160 19.160 20.568 -1.408 RESID 27 (A): H 8.277 8.277 8.893 -0.616 RESID 28 (T): N 112.647 112.647 112.822 -0.175 RESID 28 (T): HA 4.252 4.252 4.895 -0.643 RESID 28 (T): C 174.285 174.285 174.056 0.229 RESID 28 (T): CA 61.637 61.637 61.399 0.238 RESID 28 (T): CB 69.801 69.801 69.421 0.381 RESID 28 (T): H 7.968 7.968 8.414 -0.446 RESID 29 (F): N 121.941 121.941 121.610 0.331 RESID 29 (F): HA 4.596 4.596 4.733 -0.137 RESID 29 (F): C 175.273 175.273 175.749 -0.476 RESID 29 (F): CA 57.719 57.719 57.328 0.391 RESID 29 (F): CB 39.506 39.506 39.258 0.249 RESID 29 (F): H 8.170 8.170 8.242 -0.072 RESID 30 (N): N 120.233 120.233 121.005 -0.772 RESID 30 (N): HA 4.648 4.648 4.656 -0.008 RESID 30 (N): C 174.482 174.482 175.035 -0.553 RESID 30 (N): CA 53.332 53.332 53.059 0.273 RESID 30 (N): CB 39.053 39.053 39.854 -0.801 RESID 30 (N): H 8.293 8.293 8.566 -0.273 RESID 31 (D): N 121.229 121.229 119.933 1.296 RESID 31 (D): HA 4.623 4.623 4.576 0.047 RESID 31 (D): C 175.789 175.789 176.959 -1.170 RESID 31 (D): CA 54.089 54.089 54.210 -0.121 RESID 31 (D): CB 41.187 41.187 41.997 -0.810 RESID 31 (D): H 8.321 8.321 8.534 -0.213 RESID 32 (D): N 120.919 120.919 121.020 -0.101 RESID 32 (D): HA 4.571 4.571 4.601 -0.030 RESID 32 (D): C 175.900 175.900 174.509 1.391 RESID 32 (D): CA 54.099 54.099 54.544 -0.445 RESID 32 (D): CB 41.220 41.220 39.331 1.889 RESID 32 (D): H 8.172 8.172 8.610 -0.438 RESID 33 (A): N 125.636 125.636 121.824 3.812 RESID 33 (A): HA 4.312 4.312 4.858 -0.546 RESID 33 (A): C 175.273 175.273 175.352 -0.079 RESID 33 (A): CA 50.244 50.244 49.345 0.899 RESID 33 (A): CB 17.832 17.832 19.961 -2.129 RESID 33 (A): H 8.305 8.305 7.864 0.441 RESID 34 (P): HA 4.401 4.401 3.901 0.500 RESID 34 (P): C 177.252 177.252 176.708 0.544 RESID 34 (P): CA 62.260 62.260 64.779 -2.519 RESID 34 (P): CB 32.131 32.131 31.366 0.765 RESID 35 (S): N 116.284 116.284 112.710 3.574 RESID 35 (S): HA 4.182 4.182 4.472 -0.290 RESID 35 (S): C 175.934 175.934 175.200 0.734 RESID 35 (S): CA 59.585 59.585 58.327 1.258 RESID 35 (S): CB 62.799 62.799 63.808 -1.009 RESID 35 (S): H 8.452 8.452 7.878 0.574 RESID 36 (G): N 113.257 113.257 108.794 4.463 RESID 36 (G): C 173.991 173.991 172.744 1.247 RESID 36 (G): CA 44.949 44.949 45.058 -0.109 RESID 36 (G): H 8.801 8.801 7.820 0.981 RESID 37 (A): N 122.946 122.946 123.307 -0.361 RESID 37 (A): HA 4.159 4.159 4.224 -0.065 RESID 37 (A): C 176.558 176.558 176.500 0.058 RESID 37 (A): CA 52.459 52.459 52.189 0.270 RESID 37 (A): CB 19.578 19.578 19.301 0.277 RESID 37 (A): H 7.470 7.470 7.357 0.113 RESID 38 (T): N 108.158 108.158 109.752 -1.594 RESID 38 (T): HA 4.553 4.553 4.679 -0.126 RESID 38 (T): C 172.739 172.739 173.439 -0.700 RESID 38 (T): CA 58.579 58.579 59.503 -0.924 RESID 38 (T): CB 73.418 73.418 71.152 2.266 RESID 38 (T): H 8.120 8.120 8.022 0.098 RESID 39 (C): N 121.920 121.920 123.088 -1.168 RESID 39 (C): HA 3.854 3.854 4.280 -0.426 RESID 39 (C): C 177.830 177.830 176.385 1.445 RESID 39 (C): CA 57.700 57.700 58.436 -0.736 RESID 39 (C): CB 31.651 31.651 27.983 3.668 RESID 39 (C): H 8.402 8.402 8.568 -0.166 RESID 40 (R): N 128.436 128.436 129.674 -1.238 RESID 40 (R): HA 4.279 4.279 4.108 0.171 RESID 40 (R): C 175.168 175.168 175.908 -0.740 RESID 40 (R): CA 57.889 57.889 58.256 -0.367 RESID 40 (R): CB 30.305 30.305 29.654 0.651 RESID 40 (R): H 9.295 9.295 8.817 0.478 RESID 41 (I): N 122.242 122.242 117.186 5.056 RESID 41 (I): HA 4.136 4.136 4.294 -0.158 RESID 41 (I): C 176.481 176.481 177.462 -0.981 RESID 41 (I): CA 63.060 63.060 62.540 0.520 RESID 41 (I): CB 38.254 38.254 39.501 -1.246 RESID 41 (I): H 8.815 8.815 7.434 1.381 RESID 42 (C): N 117.531 117.531 118.547 -1.016 RESID 42 (C): HA 4.935 4.935 4.455 0.480 RESID 42 (C): C 176.274 176.274 175.774 0.500 RESID 42 (C): CA 58.852 58.852 60.030 -1.178 RESID 42 (C): CB 31.660 31.660 27.272 4.388 RESID 42 (C): H 8.106 8.106 7.930 0.176 RESID 43 (R): N 117.857 117.857 119.334 -1.477 RESID 43 (R): HA 4.221 4.221 3.995 0.226 RESID 43 (R): C 174.812 174.812 175.775 -0.963 RESID 43 (R): CA 57.538 57.538 56.607 0.931 RESID 43 (R): CB 26.652 26.652 27.061 -0.408 RESID 43 (R): H 8.136 8.136 8.538 -0.402 RESID 44 (G): N 109.745 109.745 105.785 3.960 RESID 44 (G): C 173.989 173.989 173.005 0.984 RESID 44 (G): CA 43.553 43.553 43.834 -0.281 RESID 44 (G): H 9.141 9.141 7.802 1.339 RESID 45 (E): N 118.809 118.809 122.044 -3.235 RESID 45 (E): HA 4.589 4.589 4.840 -0.251 RESID 45 (E): C 178.579 178.579 177.536 1.043 RESID 45 (E): CA 55.749 55.749 56.391 -0.642 RESID 45 (E): CB 31.996 31.996 30.906 1.090 RESID 45 (E): H 8.590 8.590 8.656 -0.066 RESID 46 (A): N 124.112 124.112 123.728 0.384 RESID 46 (A): HA 4.531 4.531 4.314 0.217 RESID 46 (A): C 177.412 177.412 177.403 0.009 RESID 46 (A): CA 53.084 53.084 52.901 0.183 RESID 46 (A): CB 20.001 20.001 19.184 0.817 RESID 46 (A): H 9.026 9.026 8.341 0.685 RESID 47 (T): N 111.787 111.787 114.187 -2.400 RESID 47 (T): HA 4.680 4.680 4.596 0.084 RESID 47 (T): C 176.338 176.338 175.147 1.191 RESID 47 (T): CA 59.810 59.810 60.688 -0.878 RESID 47 (T): CB 71.694 71.694 71.495 0.199 RESID 47 (T): H 7.804 7.804 8.043 -0.239 RESID 48 (E): N 121.604 121.604 122.902 -1.298 RESID 48 (E): HA 3.926 3.926 4.294 -0.368 RESID 48 (E): C 177.281 177.281 175.396 1.885 RESID 48 (E): CA 59.692 59.692 57.547 2.145 RESID 48 (E): CB 29.355 29.355 28.411 0.944 RESID 48 (E): H 9.009 9.009 8.760 0.249 RESID 49 (D): N 113.640 113.640 119.075 -5.435 RESID 49 (D): HA 4.649 4.649 4.639 0.010 RESID 49 (D): C 174.999 174.999 175.294 -0.295 RESID 49 (D): CA 53.704 53.704 54.956 -1.252 RESID 49 (D): CB 41.168 41.168 42.794 -1.626 RESID 49 (D): H 8.075 8.075 7.969 0.106 RESID 50 (N): N 119.280 119.280 118.036 1.244 RESID 50 (N): HA 5.226 5.226 5.261 -0.035 RESID 50 (N): C 171.070 171.070 172.949 -1.879 RESID 50 (N): CA 50.175 50.175 51.594 -1.419 RESID 50 (N): CB 38.211 38.211 40.416 -2.205 RESID 50 (N): H 7.641 7.641 8.113 -0.472 RESID 51 (P): HA 4.598 4.598 4.386 0.212 RESID 51 (P): C 176.849 176.849 175.891 0.958 RESID 51 (P): CA 62.527 62.527 63.326 -0.799 RESID 51 (P): CB 32.930 32.930 32.330 0.601 RESID 52 (L): N 116.653 116.653 121.376 -4.723 RESID 52 (L): HA 4.583 4.583 5.111 -0.528 RESID 52 (L): C 176.268 176.268 177.355 -1.087 RESID 52 (L): CA 53.319 53.319 54.796 -1.477 RESID 52 (L): CB 43.616 43.616 43.126 0.491 RESID 52 (L): H 8.229 8.229 8.243 -0.014 RESID 53 (F): N 120.436 120.436 117.172 3.264 RESID 53 (F): HA 5.033 5.033 4.984 0.049 RESID 53 (F): C 174.355 174.355 172.969 1.386 RESID 53 (F): CA 56.115 56.115 56.760 -0.645 RESID 53 (F): CB 41.775 41.775 41.203 0.572 RESID 53 (F): H 8.923 8.923 8.293 0.630 RESID 54 (H): N 117.573 117.573 116.303 1.270 RESID 54 (H): HA 5.625 5.625 4.557 1.068 RESID 54 (H): CA 50.628 50.628 52.360 -1.732 RESID 54 (H): CB 29.486 29.486 30.809 -1.323 RESID 54 (H): H 9.032 9.032 8.117 0.915 RESID 55 (P): HA 4.594 4.594 4.639 -0.045 RESID 55 (P): C 174.796 174.796 176.267 -1.471 RESID 55 (P): CA 63.614 63.614 63.795 -0.182 RESID 55 (P): CB 33.489 33.489 32.854 0.635 RESID 56 (C): N 119.946 119.946 113.653 6.293 RESID 56 (C): HA 5.086 5.086 5.034 0.052 RESID 56 (C): C 173.692 173.692 175.032 -1.340 RESID 56 (C): CA 57.675 57.675 55.934 1.741 RESID 56 (C): CB 31.064 31.064 31.743 -0.679 RESID 56 (C): H 8.001 8.001 7.538 0.463 RESID 57 (K): N 120.022 120.022 120.219 -0.197 RESID 57 (K): HA 4.421 4.421 4.075 0.346 RESID 57 (K): C 177.379 177.379 178.090 -0.711 RESID 57 (K): CA 54.715 54.715 57.638 -2.923 RESID 57 (K): CB 32.032 32.032 31.499 0.533 RESID 57 (K): H 8.129 8.129 8.611 -0.482 RESID 58 (C): N 125.382 125.382 115.788 9.594 RESID 58 (C): HA 3.975 3.975 4.058 -0.083 RESID 58 (C): C 174.748 174.748 174.018 0.730 RESID 58 (C): CA 64.683 64.683 60.454 4.229 RESID 58 (C): CB 30.719 30.719 26.179 4.540 RESID 58 (C): H 8.527 8.527 8.028 0.499 RESID 59 (R): N 118.835 118.835 120.283 -1.448 RESID 59 (R): HA 4.397 4.397 3.752 0.645 RESID 59 (R): C 176.564 176.564 176.215 0.349 RESID 59 (R): CA 54.013 54.013 57.069 -3.056 RESID 59 (R): CB 33.554 33.554 28.454 5.100 RESID 59 (R): H 8.180 8.180 8.065 0.115 RESID 60 (G): N 108.153 108.153 111.224 -3.071 RESID 60 (G): C 176.734 176.734 174.389 2.345 RESID 60 (G): CA 46.212 46.212 44.206 2.006 RESID 60 (G): H 8.617 8.617 7.849 0.768 RESID 61 (S): HA 4.324 4.324 4.346 -0.022 RESID 61 (S): C 176.156 176.156 175.943 0.213 RESID 61 (S): CA 60.664 60.664 60.317 0.347 RESID 61 (S): CB 62.866 62.866 63.154 -0.288 RESID 62 (I): N 114.512 114.512 113.755 0.757 RESID 62 (I): HA 4.530 4.530 4.005 0.525 RESID 62 (I): C 173.973 173.973 176.674 -2.701 RESID 62 (I): CA 60.596 60.596 62.148 -1.552 RESID 62 (I): CB 37.616 37.616 37.031 0.585 RESID 62 (I): H 7.270 7.270 7.637 -0.367 RESID 63 (K): N 119.938 119.938 121.920 -1.982 RESID 63 (K): HA 3.497 3.497 3.888 -0.391 RESID 63 (K): C 175.475 175.475 177.233 -1.758 RESID 63 (K): CA 57.972 57.972 58.140 -0.168 RESID 63 (K): CB 34.642 34.642 32.007 2.635 RESID 63 (K): H 6.897 6.897 7.668 -0.771 RESID 64 (Y): N 113.838 113.838 119.461 -5.623 RESID 64 (Y): HA 5.445 5.445 4.469 0.976 RESID 64 (Y): C 176.068 176.068 175.442 0.626 RESID 64 (Y): CA 57.164 57.164 60.361 -3.197 RESID 64 (Y): CB 42.188 42.188 38.286 3.902 RESID 64 (Y): H 8.300 8.300 7.465 0.835 RESID 65 (M): N 115.571 115.571 117.560 -1.989 RESID 65 (M): HA 5.389 5.389 4.527 0.862 RESID 65 (M): C 175.847 175.847 174.658 1.189 RESID 65 (M): CA 54.978 54.978 54.597 0.381 RESID 65 (M): CB 38.759 38.759 38.002 0.757 RESID 65 (M): H 9.058 9.058 8.312 0.746 RESID 66 (H): N 122.384 122.384 119.879 2.505 RESID 66 (H): HA 5.197 5.197 4.785 0.412 RESID 66 (H): CA 57.260 57.260 56.089 1.171 RESID 66 (H): CB 32.631 32.631 31.106 1.525 RESID 66 (H): H 8.815 8.815 8.323 0.492 RESID 67 (E): N 124.765 124.765 124.186 0.579 RESID 67 (E): HA 3.835 3.835 4.242 -0.407 RESID 67 (E): C 178.256 178.256 178.137 0.119 RESID 67 (E): CA 60.618 60.618 60.696 -0.078 RESID 67 (E): CB 29.700 29.700 29.781 -0.081 RESID 67 (E): H 9.641 9.641 9.533 0.108 RESID 68 (S): N 113.370 113.370 115.761 -2.391 RESID 68 (S): HA 4.152 4.152 4.234 -0.082 RESID 68 (S): C 178.002 178.002 176.586 1.416 RESID 68 (S): CA 61.362 61.362 62.077 -0.715 RESID 68 (S): CB 61.452 61.452 62.730 -1.278 RESID 68 (S): H 8.955 8.955 8.048 0.907 RESID 69 (C): N 122.727 122.727 120.190 2.537 RESID 69 (C): HA 4.160 4.160 4.377 -0.217 RESID 69 (C): C 177.115 177.115 177.254 -0.139 RESID 69 (C): CA 63.019 63.019 62.860 0.159 RESID 69 (C): CB 29.086 29.086 26.136 2.950 RESID 69 (C): H 6.920 6.920 8.383 -1.463 RESID 70 (L): N 122.241 122.241 122.425 -0.184 RESID 70 (L): HA 4.347 4.347 4.250 0.097 RESID 70 (L): C 178.544 178.544 178.563 -0.019 RESID 70 (L): CA 58.577 58.577 58.179 0.398 RESID 70 (L): CB 41.451 41.451 41.988 -0.537 RESID 70 (L): H 8.262 8.262 8.232 0.030 RESID 71 (L): N 119.025 119.025 118.392 0.633 RESID 71 (L): HA 4.122 4.122 4.221 -0.099 RESID 71 (L): C 180.508 180.508 179.225 1.283 RESID 71 (L): CA 58.220 58.220 58.000 0.220 RESID 71 (L): CB 40.824 40.824 41.721 -0.897 RESID 71 (L): H 8.462 8.462 8.104 0.358 RESID 72 (E): N 120.884 120.884 117.871 3.013 RESID 72 (E): HA 4.173 4.173 4.365 -0.192 RESID 72 (E): C 179.009 179.009 178.542 0.467 RESID 72 (E): CA 59.167 59.167 58.424 0.743 RESID 72 (E): CB 29.528 29.528 30.010 -0.482 RESID 72 (E): H 8.180 8.180 7.873 0.307 RESID 73 (W): N 123.815 123.815 123.433 0.382 RESID 73 (W): HA 4.375 4.375 4.375 0.000 RESID 73 (W): C 179.478 179.478 178.625 0.853 RESID 73 (W): CA 61.361 61.361 61.830 -0.469 RESID 73 (W): CB 27.913 27.913 29.765 -1.852 RESID 73 (W): H 8.402 8.402 8.541 -0.139 RESID 74 (V): N 119.873 119.873 115.845 4.028 RESID 74 (V): HA 3.060 3.060 3.494 -0.434 RESID 74 (V): C 178.383 178.383 177.263 1.120 RESID 74 (V): CA 66.676 66.676 65.954 0.722 RESID 74 (V): CB 31.652 31.652 30.517 1.135 RESID 74 (V): H 8.941 8.941 8.545 0.396 RESID 75 (A): N 121.564 121.564 121.872 -0.308 RESID 75 (A): HA 4.236 4.236 4.346 -0.110 RESID 75 (A): C 181.503 181.503 180.471 1.032 RESID 75 (A): CA 54.882 54.882 54.771 0.111 RESID 75 (A): CB 17.722 17.722 18.297 -0.575 RESID 75 (A): H 7.948 7.948 8.177 -0.229 RESID 76 (S): N 115.689 115.689 113.905 1.784 RESID 76 (S): HA 4.300 4.300 4.258 0.042 RESID 76 (S): C 174.997 174.997 176.093 -1.096 RESID 76 (S): CA 60.689 60.689 60.650 0.039 RESID 76 (S): CB 62.845 62.845 63.163 -0.318 RESID 76 (S): H 8.033 8.033 7.681 0.352 RESID 77 (K): N 120.718 120.718 119.280 1.438 RESID 77 (K): HA 4.196 4.196 4.061 0.135 RESID 77 (K): C 175.996 175.996 175.860 0.136 RESID 77 (K): CA 55.087 55.087 55.175 -0.088 RESID 77 (K): CB 31.598 31.598 31.308 0.290 RESID 77 (K): H 7.275 7.275 7.493 -0.218 RESID 78 (N): N 115.506 115.506 116.774 -1.268 RESID 78 (N): HA 4.347 4.347 4.219 0.128 RESID 78 (N): C 174.093 174.093 173.827 0.266 RESID 78 (N): CA 54.062 54.062 54.272 -0.210 RESID 78 (N): CB 37.094 37.094 37.262 -0.168 RESID 78 (N): H 8.044 8.044 7.660 0.384 RESID 79 (I): N 118.216 118.216 117.737 0.479 RESID 79 (I): HA 4.032 4.032 4.403 -0.371 RESID 79 (I): C 174.860 174.860 173.877 0.983 RESID 79 (I): CA 60.386 60.386 60.317 0.069 RESID 79 (I): CB 39.354 39.354 41.112 -1.758 RESID 79 (I): H 7.235 7.235 7.684 -0.449 RESID 80 (D): N 125.623 125.623 125.342 0.281 RESID 80 (D): HA 4.661 4.661 4.959 -0.298 RESID 80 (D): C 176.862 176.862 176.865 -0.003 RESID 80 (D): CA 52.630 52.630 52.545 0.085 RESID 80 (D): CB 40.613 40.613 42.435 -1.822 RESID 80 (D): H 8.397 8.397 8.629 -0.232 RESID 81 (I): N 120.855 120.855 122.266 -1.411 RESID 81 (I): HA 4.086 4.086 4.120 -0.034 RESID 81 (I): C 175.942 175.942 176.214 -0.272 RESID 81 (I): CA 61.676 61.676 62.744 -1.068 RESID 81 (I): CB 38.026 38.026 37.644 0.382 RESID 81 (I): H 8.107 8.107 8.632 -0.525 RESID 82 (S): N 117.630 117.630 114.429 3.201 RESID 82 (S): HA 4.296 4.296 4.402 -0.106 RESID 82 (S): C 174.374 174.374 174.414 -0.040 RESID 82 (S): CA 59.630 59.630 58.976 0.654 RESID 82 (S): CB 63.682 63.682 63.419 0.263 RESID 82 (S): H 8.487 8.487 8.381 0.106 RESID 83 (K): N 123.270 123.270 120.570 2.700 RESID 83 (K): HA 4.642 4.642 4.726 -0.084 RESID 83 (K): C 174.067 174.067 174.472 -0.405 RESID 83 (K): CA 53.418 53.418 52.947 0.471 RESID 83 (K): CB 32.686 32.686 33.965 -1.279 RESID 83 (K): H 7.303 7.303 7.434 -0.131 RESID 84 (P): HA 4.364 4.364 4.569 -0.205 RESID 84 (P): C 177.882 177.882 176.273 1.609 RESID 84 (P): CA 63.404 63.404 63.383 0.021 RESID 84 (P): CB 31.851 31.851 30.609 1.242 RESID 85 (G): N 110.824 110.824 108.494 2.330 RESID 85 (G): C 174.369 174.369 174.460 -0.091 RESID 85 (G): CA 45.423 45.423 44.522 0.901 RESID 85 (G): H 8.734 8.734 7.668 1.066 RESID 86 (A): N 123.451 123.451 122.966 0.485 RESID 86 (A): HA 4.196 4.196 4.331 -0.135 RESID 86 (A): C 176.903 176.903 176.421 0.482 RESID 86 (A): CA 52.738 52.738 52.600 0.138 RESID 86 (A): CB 19.474 19.474 19.471 0.003 RESID 86 (A): H 7.758 7.758 7.454 0.304 RESID 87 (D): N 121.067 121.067 121.621 -0.554 RESID 87 (D): HA 4.673 4.673 4.633 0.040 RESID 87 (D): C 175.099 175.099 175.396 -0.297 RESID 87 (D): CA 53.589 53.589 53.717 -0.128 RESID 87 (D): CB 41.569 41.569 41.329 0.240 RESID 87 (D): H 8.337 8.337 8.465 -0.128 RESID 88 (V): N 122.712 122.712 119.058 3.654 RESID 88 (V): HA 4.143 4.143 4.049 0.094 RESID 88 (V): C 174.514 174.514 174.428 0.086 RESID 88 (V): CA 61.651 61.651 62.891 -1.240 RESID 88 (V): CB 32.922 32.922 31.050 1.872 RESID 88 (V): H 8.540 8.540 8.000 0.540 RESID 89 (K): N 125.461 125.461 127.753 -2.292 RESID 89 (K): HA 4.776 4.776 4.777 -0.001 RESID 89 (K): C 175.938 175.938 174.752 1.186 RESID 89 (K): CA 54.478 54.478 54.933 -0.455 RESID 89 (K): CB 34.941 34.941 35.793 -0.852 RESID 89 (K): H 8.462 8.462 7.755 0.707 RESID 90 (C): N 124.380 124.380 123.104 1.276 RESID 90 (C): HA 4.183 4.183 4.836 -0.653 RESID 90 (C): C 177.351 177.351 174.881 2.470 RESID 90 (C): CA 60.039 60.039 59.332 0.707 RESID 90 (C): CB 31.778 31.778 29.855 1.923 RESID 90 (C): H 8.317 8.317 8.819 -0.502 RESID 91 (D): N 128.191 128.191 121.511 6.680 RESID 91 (D): HA 4.424 4.424 4.995 -0.571 RESID 91 (D): C 174.681 174.681 175.945 -1.264 RESID 91 (D): CA 56.060 56.060 55.131 0.929 RESID 91 (D): CB 40.807 40.807 41.546 -0.739 RESID 91 (D): H 8.561 8.561 8.905 -0.344 RESID 92 (I): N 122.766 122.766 120.881 1.885 RESID 92 (I): HA 3.879 3.879 4.227 -0.348 RESID 92 (I): C 176.680 176.680 177.369 -0.689 RESID 92 (I): CA 63.083 63.083 63.443 -0.360 RESID 92 (I): CB 38.183 38.183 39.187 -1.004 RESID 92 (I): H 9.424 9.424 8.130 1.294 RESID 93 (C): N 117.960 117.960 115.831 2.129 RESID 93 (C): HA 4.622 4.622 4.879 -0.257 RESID 93 (C): C 176.641 176.641 175.479 1.162 RESID 93 (C): CA 58.994 58.994 58.402 0.592 RESID 93 (C): CB 30.841 30.841 28.026 2.815 RESID 93 (C): H 8.272 8.272 8.319 -0.047 RESID 94 (H): N 114.083 114.083 117.123 -3.040 RESID 94 (H): HA 4.642 4.642 4.270 0.372 RESID 94 (H): CA 56.845 56.845 57.273 -0.428 RESID 94 (H): CB 26.048 26.048 27.274 -1.226 RESID 94 (H): H 7.147 7.147 8.467 -1.320 RESID 95 (Y): N 122.437 122.437 118.878 3.559 RESID 95 (Y): HA 4.848 4.848 4.550 0.298 RESID 95 (Y): C 173.495 173.495 174.421 -0.926 RESID 95 (Y): CA 57.345 57.345 56.341 1.004 RESID 95 (Y): CB 39.716 39.716 38.198 1.518 RESID 95 (Y): H 8.587 8.587 7.674 0.913 RESID 96 (P): HA 4.568 4.568 4.264 0.304 RESID 96 (P): C 175.398 175.398 175.625 -0.227 RESID 96 (P): CA 62.599 62.599 63.586 -0.987 RESID 96 (P): CB 31.939 31.939 31.962 -0.023 RESID 97 (I): N 123.907 123.907 120.862 3.045 RESID 97 (I): HA 4.004 4.004 4.457 -0.453 RESID 97 (I): C 175.667 175.667 175.030 0.637 RESID 97 (I): CA 60.285 60.285 59.575 0.710 RESID 97 (I): CB 38.237 38.237 39.536 -1.299 RESID 97 (I): H 8.293 8.293 8.214 0.079 RESID 98 (Q): N 127.110 127.110 124.808 2.302 RESID 98 (Q): HA 4.474 4.474 4.513 -0.039 RESID 98 (Q): C 174.202 174.202 174.674 -0.472 RESID 98 (Q): CA 54.365 54.365 53.720 0.645 RESID 98 (Q): CB 30.049 30.049 31.396 -1.347 RESID 98 (Q): H 8.797 8.797 7.937 0.860 RESID 99 (F): N 121.948 121.948 122.347 -0.399 RESID 99 (F): HA 4.537 4.537 4.391 0.146 RESID 99 (F): C 175.135 175.135 175.865 -0.730 RESID 99 (F): CA 57.737 57.737 58.122 -0.385 RESID 99 (F): CB 40.166 40.166 39.440 0.726 RESID 99 (F): H 8.324 8.324 8.468 -0.144 RESID 100 (K): N 122.365 122.365 120.861 1.504 RESID 100 (K): HA 4.317 4.317 3.428 0.889 RESID 100 (K): C 175.645 175.645 176.557 -0.912 RESID 100 (K): CA 56.193 56.193 56.294 -0.101 RESID 100 (K): CB 33.126 33.126 31.328 1.798 RESID 100 (K): H 8.327 8.327 7.943 0.384 N HA C CA CB H RESID 21 (N): -2.132 -0.169 2.028 0.652 -1.453 0.026 RESID 22 (E): 2.283 -0.355 0.224 0.431 -2.213 -0.085 RESID 23 (E): 0.151 0.397 0.428 -2.391 0.873 -0.685 RESID 24 (T): 0.420 -0.001 -0.221 -1.167 0.929 0.159 RESID 25 (D): 0.770 0.044 0.562 1.081 2.612 0.077 RESID 26 (T): 0.780 -0.086 0.176 0.499 -0.356 0.543 RESID 27 (A): 2.195 -0.752 2.022 1.362 -1.408 -0.616 RESID 28 (T): -0.175 -0.643 0.229 0.238 0.381 -0.446 RESID 29 (F): 0.331 -0.137 -0.476 0.391 0.249 -0.072 RESID 30 (N): -0.772 -0.008 -0.553 0.273 -0.801 -0.273 RESID 31 (D): 1.296 0.047 -1.170 -0.121 -0.810 -0.213 RESID 32 (D): -0.101 -0.030 1.391 -0.445 1.889 -0.438 RESID 33 (A): 3.812 -0.546 -0.079 0.899 -2.129 0.441 RESID 34 (P): ----- 0.500 0.544 -2.519 0.765 ----- RESID 35 (S): 3.574 -0.290 0.734 1.258 -1.009 0.574 RESID 36 (G): 4.463 ----- 1.247 -0.109 ----- 0.981 RESID 37 (A): -0.361 -0.065 0.058 0.270 0.277 0.113 RESID 38 (T): -1.594 -0.126 -0.700 -0.924 2.266 0.098 RESID 39 (C): -1.168 -0.426 1.445 -0.736 3.668 -0.166 RESID 40 (R): -1.238 0.171 -0.740 -0.367 0.651 0.478 RESID 41 (I): 5.056 -0.158 -0.981 0.520 -1.246 1.381 RESID 42 (C): -1.016 0.480 0.500 -1.178 4.388 0.176 RESID 43 (R): -1.477 0.226 -0.963 0.931 -0.408 -0.402 RESID 44 (G): 3.960 ----- 0.984 -0.281 ----- 1.339 RESID 45 (E): -3.235 -0.251 1.043 -0.642 1.090 -0.066 RESID 46 (A): 0.384 0.217 0.009 0.183 0.817 0.685 RESID 47 (T): -2.400 0.084 1.191 -0.878 0.199 -0.239 RESID 48 (E): -1.298 -0.368 1.885 2.145 0.944 0.249 RESID 49 (D): -5.435 0.010 -0.295 -1.252 -1.626 0.106 RESID 50 (N): 1.244 -0.035 -1.879 -1.419 -2.205 -0.472 RESID 51 (P): ----- 0.212 0.958 -0.799 0.601 ----- RESID 52 (L): -4.723 -0.528 -1.087 -1.477 0.491 -0.014 RESID 53 (F): 3.264 0.049 1.386 -0.645 0.572 0.630 RESID 54 (H): 1.270 1.068 ----- -1.732 -1.323 0.915 RESID 55 (P): ----- -0.045 -1.471 -0.182 0.635 ----- RESID 56 (C): 6.293 0.052 -1.340 1.741 -0.679 0.463 RESID 57 (K): -0.197 0.346 -0.711 -2.923 0.533 -0.482 RESID 58 (C): 9.594 -0.083 0.730 4.229 4.540 0.499 RESID 59 (R): -1.448 0.645 0.349 -3.056 5.100 0.115 RESID 60 (G): -3.071 ----- 2.345 2.006 ----- 0.768 RESID 61 (S): ----- -0.022 0.213 0.347 -0.288 ----- RESID 62 (I): 0.757 0.525 -2.701 -1.552 0.585 -0.367 RESID 63 (K): -1.982 -0.391 -1.758 -0.168 2.635 -0.771 RESID 64 (Y): -5.623 0.976 0.626 -3.197 3.902 0.835 RESID 65 (M): -1.989 0.862 1.189 0.381 0.757 0.746 RESID 66 (H): 2.505 0.412 ----- 1.171 1.525 0.492 RESID 67 (E): 0.579 -0.407 0.119 -0.078 -0.081 0.108 RESID 68 (S): -2.391 -0.082 1.416 -0.715 -1.278 0.907 RESID 69 (C): 2.537 -0.217 -0.139 0.159 2.950 -1.463 RESID 70 (L): -0.184 0.097 -0.019 0.398 -0.537 0.030 RESID 71 (L): 0.633 -0.099 1.283 0.220 -0.897 0.358 RESID 72 (E): 3.013 -0.192 0.467 0.743 -0.482 0.307 RESID 73 (W): 0.382 0.000 0.853 -0.469 -1.852 -0.139 RESID 74 (V): 4.028 -0.434 1.120 0.722 1.135 0.396 RESID 75 (A): -0.308 -0.110 1.032 0.111 -0.575 -0.229 RESID 76 (S): 1.784 0.042 -1.096 0.039 -0.318 0.352 RESID 77 (K): 1.438 0.135 0.136 -0.088 0.290 -0.218 RESID 78 (N): -1.268 0.128 0.266 -0.210 -0.168 0.384 RESID 79 (I): 0.479 -0.371 0.983 0.069 -1.758 -0.449 RESID 80 (D): 0.281 -0.298 -0.003 0.085 -1.822 -0.232 RESID 81 (I): -1.411 -0.034 -0.272 -1.068 0.382 -0.525 RESID 82 (S): 3.201 -0.106 -0.040 0.654 0.263 0.106 RESID 83 (K): 2.700 -0.084 -0.405 0.471 -1.279 -0.131 RESID 84 (P): ----- -0.205 1.609 0.021 1.242 ----- RESID 85 (G): 2.330 ----- -0.091 0.901 ----- 1.066 RESID 86 (A): 0.485 -0.135 0.482 0.138 0.003 0.304 RESID 87 (D): -0.554 0.040 -0.297 -0.128 0.240 -0.128 RESID 88 (V): 3.654 0.094 0.086 -1.240 1.872 0.540 RESID 89 (K): -2.292 -0.001 1.186 -0.455 -0.852 0.707 RESID 90 (C): 1.276 -0.653 2.470 0.707 1.923 -0.502 RESID 91 (D): 6.680 -0.571 -1.264 0.929 -0.739 -0.344 RESID 92 (I): 1.885 -0.348 -0.689 -0.360 -1.004 1.294 RESID 93 (C): 2.129 -0.257 1.162 0.592 2.815 -0.047 RESID 94 (H): -3.040 0.372 ----- -0.428 -1.226 -1.320 RESID 95 (Y): 3.559 0.298 -0.926 1.004 1.518 0.913 RESID 96 (P): ----- 0.304 -0.227 -0.987 -0.023 ----- RESID 97 (I): 3.045 -0.453 0.637 0.710 -1.299 0.079 RESID 98 (Q): 2.302 -0.039 -0.472 0.645 -1.347 0.860 RESID 99 (F): -0.399 0.146 -0.730 -0.385 0.726 -0.144 RESID 100 (K): 1.504 0.889 -0.912 -0.101 1.798 0.384 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 75 Average Difference: -0.694 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 85 Average Difference: 0.016 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 78 Average Difference: -0.210 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 81 Average Difference: 0.083 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.656 ppm Count: 77 Average Difference: -0.343 +/- 1.630 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 75 Average Difference: -0.135 +/- 0.563 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 129.182 -1.522 RESID 20 (A): HA 4.316 4.316 4.695 -0.379 RESID 20 (A): C 177.290 177.290 176.296 0.994 RESID 20 (A): CA 52.150 52.150 51.610 0.540 RESID 20 (A): CB 19.264 19.264 21.475 -2.211 RESID 20 (A): H 8.390 8.390 8.325 0.065 RESID 21 (N): N 118.023 118.023 118.429 -0.406 RESID 21 (N): HA 4.611 4.611 4.456 0.155 RESID 21 (N): C 175.171 175.171 175.262 -0.091 RESID 21 (N): CA 53.209 53.209 55.164 -1.955 RESID 21 (N): CB 38.804 38.804 37.936 0.868 RESID 21 (N): H 8.393 8.393 8.821 -0.428 RESID 22 (E): N 121.629 121.629 117.150 4.479 RESID 22 (E): HA 4.254 4.254 4.461 -0.207 RESID 22 (E): C 176.534 176.534 177.013 -0.479 RESID 22 (E): CA 56.771 56.771 56.611 0.160 RESID 22 (E): CB 30.126 30.126 30.083 0.043 RESID 22 (E): H 8.446 8.446 7.665 0.781 RESID 23 (E): N 121.889 121.889 118.999 2.890 RESID 23 (E): HA 4.360 4.360 4.571 -0.211 RESID 23 (E): C 176.767 176.767 176.917 -0.150 RESID 23 (E): CA 56.591 56.591 56.772 -0.181 RESID 23 (E): CB 30.158 30.158 30.688 -0.529 RESID 23 (E): H 8.448 8.448 8.171 0.277 RESID 24 (T): N 114.661 114.661 113.331 1.330 RESID 24 (T): HA 4.319 4.319 4.437 -0.118 RESID 24 (T): C 174.398 174.398 174.314 0.084 RESID 24 (T): CA 62.010 62.010 61.981 0.029 RESID 24 (T): CB 69.692 69.692 68.751 0.941 RESID 24 (T): H 8.142 8.142 7.907 0.235 RESID 25 (D): N 122.994 122.994 120.880 2.114 RESID 25 (D): HA 4.674 4.674 4.838 -0.164 RESID 25 (D): C 176.497 176.497 175.036 1.461 RESID 25 (D): CA 54.449 54.449 54.060 0.389 RESID 25 (D): CB 41.153 41.153 41.157 -0.004 RESID 25 (D): H 8.444 8.444 8.210 0.234 RESID 26 (T): N 114.547 114.547 115.776 -1.229 RESID 26 (T): HA 4.231 4.231 4.462 -0.231 RESID 26 (T): C 174.566 174.566 173.954 0.612 RESID 26 (T): CA 62.002 62.002 61.635 0.367 RESID 26 (T): CB 69.434 69.434 71.195 -1.761 RESID 26 (T): H 8.090 8.090 7.492 0.598 RESID 27 (A): N 126.213 126.213 127.666 -1.453 RESID 27 (A): HA 4.323 4.323 4.407 -0.084 RESID 27 (A): C 177.797 177.797 176.663 1.134 RESID 27 (A): CA 52.670 52.670 52.201 0.469 RESID 27 (A): CB 19.160 19.160 19.217 -0.057 RESID 27 (A): H 8.277 8.277 8.208 0.069 RESID 28 (T): N 112.647 112.647 111.402 1.245 RESID 28 (T): HA 4.252 4.252 4.403 -0.151 RESID 28 (T): C 174.285 174.285 172.931 1.354 RESID 28 (T): CA 61.637 61.637 61.565 0.072 RESID 28 (T): CB 69.801 69.801 70.554 -0.753 RESID 28 (T): H 7.968 7.968 7.591 0.377 RESID 29 (F): N 121.941 121.941 121.000 0.941 RESID 29 (F): HA 4.596 4.596 4.783 -0.187 RESID 29 (F): C 175.273 175.273 176.087 -0.814 RESID 29 (F): CA 57.719 57.719 57.325 0.394 RESID 29 (F): CB 39.506 39.506 41.282 -1.776 RESID 29 (F): H 8.170 8.170 8.172 -0.002 RESID 30 (N): N 120.233 120.233 118.534 1.699 RESID 30 (N): HA 4.648 4.648 4.473 0.175 RESID 30 (N): C 174.482 174.482 174.770 -0.288 RESID 30 (N): CA 53.332 53.332 55.213 -1.881 RESID 30 (N): CB 39.053 39.053 38.773 0.280 RESID 30 (N): H 8.293 8.293 8.596 -0.303 RESID 31 (D): N 121.229 121.229 115.743 5.486 RESID 31 (D): HA 4.623 4.623 4.800 -0.177 RESID 31 (D): C 175.789 175.789 173.995 1.794 RESID 31 (D): CA 54.089 54.089 53.694 0.395 RESID 31 (D): CB 41.187 41.187 42.531 -1.344 RESID 31 (D): H 8.321 8.321 7.788 0.533 RESID 32 (D): N 120.919 120.919 120.620 0.299 RESID 32 (D): HA 4.571 4.571 4.825 -0.254 RESID 32 (D): C 175.900 175.900 174.647 1.253 RESID 32 (D): CA 54.099 54.099 54.119 -0.020 RESID 32 (D): CB 41.220 41.220 43.730 -2.510 RESID 32 (D): H 8.172 8.172 8.290 -0.118 RESID 33 (A): N 125.636 125.636 124.334 1.302 RESID 33 (A): HA 4.312 4.312 5.002 -0.690 RESID 33 (A): C 175.273 175.273 176.095 -0.822 RESID 33 (A): CA 50.244 50.244 49.714 0.530 RESID 33 (A): CB 17.832 17.832 19.183 -1.351 RESID 33 (A): H 8.305 8.305 8.502 -0.197 RESID 34 (P): HA 4.401 4.401 4.283 0.118 RESID 34 (P): C 177.252 177.252 176.972 0.280 RESID 34 (P): CA 62.260 62.260 63.722 -1.462 RESID 34 (P): CB 32.131 32.131 32.029 0.103 RESID 35 (S): N 116.284 116.284 111.188 5.096 RESID 35 (S): HA 4.182 4.182 4.226 -0.044 RESID 35 (S): C 175.934 175.934 174.626 1.308 RESID 35 (S): CA 59.585 59.585 58.942 0.643 RESID 35 (S): CB 62.799 62.799 62.106 0.693 RESID 35 (S): H 8.452 8.452 8.364 0.088 RESID 36 (G): N 113.257 113.257 106.549 6.708 RESID 36 (G): C 173.991 173.991 174.077 -0.086 RESID 36 (G): CA 44.949 44.949 45.218 -0.269 RESID 36 (G): H 8.801 8.801 8.306 0.495 RESID 37 (A): N 122.946 122.946 123.730 -0.784 RESID 37 (A): HA 4.159 4.159 4.312 -0.153 RESID 37 (A): C 176.558 176.558 176.369 0.189 RESID 37 (A): CA 52.459 52.459 52.016 0.443 RESID 37 (A): CB 19.578 19.578 19.467 0.111 RESID 37 (A): H 7.470 7.470 7.686 -0.216 RESID 38 (T): N 108.158 108.158 107.322 0.836 RESID 38 (T): HA 4.553 4.553 4.621 -0.068 RESID 38 (T): C 172.739 172.739 173.176 -0.437 RESID 38 (T): CA 58.579 58.579 59.261 -0.682 RESID 38 (T): CB 73.418 73.418 71.510 1.908 RESID 38 (T): H 8.120 8.120 7.905 0.215 RESID 39 (C): N 121.920 121.920 123.348 -1.428 RESID 39 (C): HA 3.854 3.854 4.279 -0.425 RESID 39 (C): C 177.830 177.830 176.623 1.207 RESID 39 (C): CA 57.700 57.700 58.850 -1.150 RESID 39 (C): CB 31.651 31.651 28.630 3.021 RESID 39 (C): H 8.402 8.402 8.518 -0.116 RESID 40 (R): N 128.436 128.436 128.215 0.221 RESID 40 (R): HA 4.279 4.279 4.067 0.212 RESID 40 (R): C 175.168 175.168 177.352 -2.184 RESID 40 (R): CA 57.889 57.889 58.680 -0.791 RESID 40 (R): CB 30.305 30.305 29.543 0.762 RESID 40 (R): H 9.295 9.295 8.493 0.802 RESID 41 (I): N 122.242 122.242 119.702 2.540 RESID 41 (I): HA 4.136 4.136 4.040 0.096 RESID 41 (I): C 176.481 176.481 177.391 -0.910 RESID 41 (I): CA 63.060 63.060 63.548 -0.488 RESID 41 (I): CB 38.254 38.254 38.558 -0.304 RESID 41 (I): H 8.815 8.815 7.585 1.230 RESID 42 (C): N 117.531 117.531 116.059 1.472 RESID 42 (C): HA 4.935 4.935 4.483 0.452 RESID 42 (C): C 176.274 176.274 175.811 0.463 RESID 42 (C): CA 58.852 58.852 59.618 -0.766 RESID 42 (C): CB 31.660 31.660 28.515 3.145 RESID 42 (C): H 8.106 8.106 7.958 0.148 RESID 43 (R): N 117.857 117.857 118.971 -1.114 RESID 43 (R): HA 4.221 4.221 4.022 0.199 RESID 43 (R): C 174.812 174.812 175.621 -0.809 RESID 43 (R): CA 57.538 57.538 56.793 0.745 RESID 43 (R): CB 26.652 26.652 26.859 -0.207 RESID 43 (R): H 8.136 8.136 8.446 -0.310 RESID 44 (G): N 109.745 109.745 105.683 4.062 RESID 44 (G): C 173.989 173.989 172.958 1.031 RESID 44 (G): CA 43.553 43.553 43.766 -0.213 RESID 44 (G): H 9.141 9.141 7.670 1.471 RESID 45 (E): N 118.809 118.809 120.904 -2.095 RESID 45 (E): HA 4.589 4.589 4.647 -0.058 RESID 45 (E): C 178.579 178.579 177.661 0.918 RESID 45 (E): CA 55.749 55.749 57.013 -1.264 RESID 45 (E): CB 31.996 31.996 30.637 1.359 RESID 45 (E): H 8.590 8.590 8.640 -0.050 RESID 46 (A): N 124.112 124.112 124.492 -0.380 RESID 46 (A): HA 4.531 4.531 4.395 0.136 RESID 46 (A): C 177.412 177.412 177.323 0.089 RESID 46 (A): CA 53.084 53.084 52.852 0.232 RESID 46 (A): CB 20.001 20.001 19.284 0.717 RESID 46 (A): H 9.026 9.026 8.209 0.817 RESID 47 (T): N 111.787 111.787 114.571 -2.784 RESID 47 (T): HA 4.680 4.680 4.663 0.017 RESID 47 (T): C 176.338 176.338 175.753 0.585 RESID 47 (T): CA 59.810 59.810 60.431 -0.620 RESID 47 (T): CB 71.694 71.694 71.097 0.597 RESID 47 (T): H 7.804 7.804 8.019 -0.215 RESID 48 (E): N 121.604 121.604 122.101 -0.497 RESID 48 (E): HA 3.926 3.926 4.058 -0.132 RESID 48 (E): C 177.281 177.281 176.654 0.627 RESID 48 (E): CA 59.692 59.692 58.825 0.867 RESID 48 (E): CB 29.355 29.355 29.576 -0.222 RESID 48 (E): H 9.009 9.009 9.040 -0.031 RESID 49 (D): N 113.640 113.640 116.355 -2.715 RESID 49 (D): HA 4.649 4.649 4.658 -0.009 RESID 49 (D): C 174.999 174.999 175.400 -0.401 RESID 49 (D): CA 53.704 53.704 53.963 -0.259 RESID 49 (D): CB 41.168 41.168 41.557 -0.389 RESID 49 (D): H 8.075 8.075 8.061 0.014 RESID 50 (N): N 119.280 119.280 117.703 1.577 RESID 50 (N): HA 5.226 5.226 5.133 0.093 RESID 50 (N): C 171.070 171.070 173.099 -2.029 RESID 50 (N): CA 50.175 50.175 50.485 -0.310 RESID 50 (N): CB 38.211 38.211 39.005 -0.794 RESID 50 (N): H 7.641 7.641 7.625 0.016 RESID 51 (P): HA 4.598 4.598 4.442 0.156 RESID 51 (P): C 176.849 176.849 175.847 1.002 RESID 51 (P): CA 62.527 62.527 63.443 -0.916 RESID 51 (P): CB 32.930 32.930 32.581 0.349 RESID 52 (L): N 116.653 116.653 118.671 -2.018 RESID 52 (L): HA 4.583 4.583 5.064 -0.481 RESID 52 (L): C 176.268 176.268 177.073 -0.805 RESID 52 (L): CA 53.319 53.319 54.072 -0.753 RESID 52 (L): CB 43.616 43.616 43.797 -0.181 RESID 52 (L): H 8.229 8.229 8.100 0.129 RESID 53 (F): N 120.436 120.436 119.670 0.766 RESID 53 (F): HA 5.033 5.033 5.160 -0.127 RESID 53 (F): C 174.355 174.355 173.154 1.201 RESID 53 (F): CA 56.115 56.115 55.772 0.344 RESID 53 (F): CB 41.775 41.775 41.631 0.144 RESID 53 (F): H 8.923 8.923 8.268 0.655 RESID 54 (H): N 117.573 117.573 117.819 -0.246 RESID 54 (H): HA 5.625 5.625 4.722 0.903 RESID 54 (H): CA 50.628 50.628 51.976 -1.348 RESID 54 (H): CB 29.486 29.486 28.622 0.864 RESID 54 (H): H 9.032 9.032 8.134 0.898 RESID 55 (P): HA 4.594 4.594 4.385 0.209 RESID 55 (P): C 174.796 174.796 175.836 -1.040 RESID 55 (P): CA 63.614 63.614 64.019 -0.405 RESID 55 (P): CB 33.489 33.489 32.319 1.170 RESID 56 (C): N 119.946 119.946 115.593 4.353 RESID 56 (C): HA 5.086 5.086 4.609 0.477 RESID 56 (C): C 173.692 173.692 172.914 0.778 RESID 56 (C): CA 57.675 57.675 57.018 0.657 RESID 56 (C): CB 31.064 31.064 31.205 -0.141 RESID 56 (C): H 8.001 8.001 7.345 0.656 RESID 57 (K): N 120.022 120.022 121.292 -1.270 RESID 57 (K): HA 4.421 4.421 4.324 0.097 RESID 57 (K): C 177.379 177.379 176.249 1.130 RESID 57 (K): CA 54.715 54.715 54.103 0.612 RESID 57 (K): CB 32.032 32.032 30.866 1.166 RESID 57 (K): H 8.129 8.129 8.316 -0.187 RESID 58 (C): N 125.382 125.382 118.339 7.043 RESID 58 (C): HA 3.975 3.975 4.123 -0.148 RESID 58 (C): C 174.748 174.748 175.155 -0.407 RESID 58 (C): CA 64.683 64.683 58.781 5.902 RESID 58 (C): CB 30.719 30.719 25.851 4.868 RESID 58 (C): H 8.527 8.527 8.117 0.410 RESID 59 (R): N 118.835 118.835 117.934 0.901 RESID 59 (R): HA 4.397 4.397 3.794 0.603 RESID 59 (R): C 176.564 176.564 177.028 -0.464 RESID 59 (R): CA 54.013 54.013 57.151 -3.138 RESID 59 (R): CB 33.554 33.554 30.557 2.997 RESID 59 (R): H 8.180 8.180 7.311 0.869 RESID 60 (G): N 108.153 108.153 105.818 2.335 RESID 60 (G): C 176.734 176.734 175.797 0.937 RESID 60 (G): CA 46.212 46.212 45.830 0.382 RESID 60 (G): H 8.617 8.617 8.603 0.014 RESID 61 (S): HA 4.324 4.324 4.535 -0.211 RESID 61 (S): C 176.156 176.156 174.374 1.782 RESID 61 (S): CA 60.664 60.664 59.402 1.262 RESID 61 (S): CB 62.866 62.866 63.082 -0.216 RESID 62 (I): N 114.512 114.512 114.435 0.077 RESID 62 (I): HA 4.530 4.530 4.497 0.033 RESID 62 (I): C 173.973 173.973 175.221 -1.248 RESID 62 (I): CA 60.596 60.596 59.847 0.749 RESID 62 (I): CB 37.616 37.616 38.133 -0.517 RESID 62 (I): H 7.270 7.270 7.247 0.023 RESID 63 (K): N 119.938 119.938 121.249 -1.311 RESID 63 (K): HA 3.497 3.497 3.971 -0.474 RESID 63 (K): C 175.475 175.475 175.185 0.290 RESID 63 (K): CA 57.972 57.972 57.704 0.268 RESID 63 (K): CB 34.642 34.642 31.690 2.952 RESID 63 (K): H 6.897 6.897 7.591 -0.694 RESID 64 (Y): N 113.838 113.838 118.134 -4.296 RESID 64 (Y): HA 5.445 5.445 5.241 0.204 RESID 64 (Y): C 176.068 176.068 174.480 1.588 RESID 64 (Y): CA 57.164 57.164 57.052 0.112 RESID 64 (Y): CB 42.188 42.188 41.058 1.130 RESID 64 (Y): H 8.300 8.300 7.560 0.740 RESID 65 (M): N 115.571 115.571 117.042 -1.471 RESID 65 (M): HA 5.389 5.389 4.626 0.763 RESID 65 (M): C 175.847 175.847 174.756 1.091 RESID 65 (M): CA 54.978 54.978 54.826 0.152 RESID 65 (M): CB 38.759 38.759 37.745 1.014 RESID 65 (M): H 9.058 9.058 8.271 0.787 RESID 66 (H): N 122.384 122.384 121.991 0.393 RESID 66 (H): HA 5.197 5.197 4.580 0.617 RESID 66 (H): CA 57.260 57.260 56.500 0.760 RESID 66 (H): CB 32.631 32.631 30.819 1.812 RESID 66 (H): H 8.815 8.815 8.466 0.349 RESID 67 (E): N 124.765 124.765 126.770 -2.005 RESID 67 (E): HA 3.835 3.835 4.503 -0.668 RESID 67 (E): C 178.256 178.256 175.878 2.378 RESID 67 (E): CA 60.618 60.618 58.012 2.606 RESID 67 (E): CB 29.700 29.700 28.908 0.792 RESID 67 (E): H 9.641 9.641 8.893 0.748 RESID 68 (S): N 113.370 113.370 113.046 0.324 RESID 68 (S): HA 4.152 4.152 4.474 -0.322 RESID 68 (S): C 178.002 178.002 175.314 2.688 RESID 68 (S): CA 61.362 61.362 60.505 0.857 RESID 68 (S): CB 61.452 61.452 63.791 -2.339 RESID 68 (S): H 8.955 8.955 8.035 0.920 RESID 69 (C): N 122.727 122.727 123.012 -0.285 RESID 69 (C): HA 4.160 4.160 4.461 -0.301 RESID 69 (C): C 177.115 177.115 177.051 0.064 RESID 69 (C): CA 63.019 63.019 62.519 0.500 RESID 69 (C): CB 29.086 29.086 26.476 2.610 RESID 69 (C): H 6.920 6.920 8.478 -1.558 RESID 70 (L): N 122.241 122.241 122.350 -0.109 RESID 70 (L): HA 4.347 4.347 4.228 0.119 RESID 70 (L): C 178.544 178.544 178.346 0.198 RESID 70 (L): CA 58.577 58.577 58.944 -0.367 RESID 70 (L): CB 41.451 41.451 41.881 -0.430 RESID 70 (L): H 8.262 8.262 8.354 -0.092 RESID 71 (L): N 119.025 119.025 115.997 3.028 RESID 71 (L): HA 4.122 4.122 4.168 -0.046 RESID 71 (L): C 180.508 180.508 177.994 2.514 RESID 71 (L): CA 58.220 58.220 57.791 0.429 RESID 71 (L): CB 40.824 40.824 41.494 -0.670 RESID 71 (L): H 8.462 8.462 8.654 -0.192 RESID 72 (E): N 120.884 120.884 117.241 3.643 RESID 72 (E): HA 4.173 4.173 4.424 -0.251 RESID 72 (E): C 179.009 179.009 178.647 0.362 RESID 72 (E): CA 59.167 59.167 57.810 1.357 RESID 72 (E): CB 29.528 29.528 30.335 -0.807 RESID 72 (E): H 8.180 8.180 7.622 0.558 RESID 73 (W): N 123.815 123.815 123.924 -0.109 RESID 73 (W): HA 4.375 4.375 4.386 -0.011 RESID 73 (W): C 179.478 179.478 178.470 1.008 RESID 73 (W): CA 61.361 61.361 62.041 -0.680 RESID 73 (W): CB 27.913 27.913 29.784 -1.871 RESID 73 (W): H 8.402 8.402 8.617 -0.215 RESID 74 (V): N 119.873 119.873 113.409 6.464 RESID 74 (V): HA 3.060 3.060 3.589 -0.529 RESID 74 (V): C 178.383 178.383 177.902 0.481 RESID 74 (V): CA 66.676 66.676 65.566 1.110 RESID 74 (V): CB 31.652 31.652 31.499 0.153 RESID 74 (V): H 8.941 8.941 8.590 0.351 RESID 75 (A): N 121.564 121.564 123.398 -1.834 RESID 75 (A): HA 4.236 4.236 4.470 -0.234 RESID 75 (A): C 181.503 181.503 179.488 2.015 RESID 75 (A): CA 54.882 54.882 54.506 0.376 RESID 75 (A): CB 17.722 17.722 18.471 -0.749 RESID 75 (A): H 7.948 7.948 8.175 -0.227 RESID 76 (S): N 115.689 115.689 113.712 1.977 RESID 76 (S): HA 4.300 4.300 4.270 0.030 RESID 76 (S): C 174.997 174.997 175.404 -0.407 RESID 76 (S): CA 60.689 60.689 60.734 -0.045 RESID 76 (S): CB 62.845 62.845 62.906 -0.061 RESID 76 (S): H 8.033 8.033 7.898 0.135 RESID 77 (K): N 120.718 120.718 119.982 0.736 RESID 77 (K): HA 4.196 4.196 4.215 -0.019 RESID 77 (K): C 175.996 175.996 176.120 -0.124 RESID 77 (K): CA 55.087 55.087 54.919 0.168 RESID 77 (K): CB 31.598 31.598 31.369 0.229 RESID 77 (K): H 7.275 7.275 7.256 0.019 RESID 78 (N): N 115.506 115.506 116.457 -0.951 RESID 78 (N): HA 4.347 4.347 4.264 0.083 RESID 78 (N): C 174.093 174.093 173.937 0.156 RESID 78 (N): CA 54.062 54.062 53.947 0.115 RESID 78 (N): CB 37.094 37.094 37.238 -0.144 RESID 78 (N): H 8.044 8.044 7.910 0.134 RESID 79 (I): N 118.216 118.216 117.296 0.920 RESID 79 (I): HA 4.032 4.032 4.319 -0.287 RESID 79 (I): C 174.860 174.860 173.866 0.994 RESID 79 (I): CA 60.386 60.386 59.981 0.405 RESID 79 (I): CB 39.354 39.354 42.420 -3.066 RESID 79 (I): H 7.235 7.235 7.536 -0.301 RESID 80 (D): N 125.623 125.623 124.541 1.082 RESID 80 (D): HA 4.661 4.661 4.995 -0.334 RESID 80 (D): C 176.862 176.862 176.776 0.086 RESID 80 (D): CA 52.630 52.630 52.420 0.210 RESID 80 (D): CB 40.613 40.613 41.948 -1.335 RESID 80 (D): H 8.397 8.397 8.669 -0.272 RESID 81 (I): N 120.855 120.855 122.421 -1.566 RESID 81 (I): HA 4.086 4.086 4.003 0.083 RESID 81 (I): C 175.942 175.942 176.061 -0.119 RESID 81 (I): CA 61.676 61.676 62.427 -0.751 RESID 81 (I): CB 38.026 38.026 37.282 0.744 RESID 81 (I): H 8.107 8.107 8.741 -0.634 RESID 82 (S): N 117.630 117.630 115.243 2.387 RESID 82 (S): HA 4.296 4.296 4.327 -0.031 RESID 82 (S): C 174.374 174.374 175.218 -0.844 RESID 82 (S): CA 59.630 59.630 59.523 0.107 RESID 82 (S): CB 63.682 63.682 63.558 0.124 RESID 82 (S): H 8.487 8.487 8.621 -0.134 RESID 83 (K): N 123.270 123.270 122.483 0.787 RESID 83 (K): HA 4.642 4.642 4.589 0.053 RESID 83 (K): C 174.067 174.067 175.335 -1.268 RESID 83 (K): CA 53.418 53.418 53.393 0.025 RESID 83 (K): CB 32.686 32.686 32.573 0.113 RESID 83 (K): H 7.303 7.303 7.447 -0.144 RESID 84 (P): HA 4.364 4.364 4.549 -0.185 RESID 84 (P): C 177.882 177.882 177.414 0.468 RESID 84 (P): CA 63.404 63.404 63.672 -0.268 RESID 84 (P): CB 31.851 31.851 31.759 0.092 RESID 85 (G): N 110.824 110.824 107.638 3.186 RESID 85 (G): C 174.369 174.369 174.394 -0.025 RESID 85 (G): CA 45.423 45.423 44.453 0.970 RESID 85 (G): H 8.734 8.734 8.263 0.471 RESID 86 (A): N 123.451 123.451 123.378 0.073 RESID 86 (A): HA 4.196 4.196 4.279 -0.083 RESID 86 (A): C 176.903 176.903 176.202 0.701 RESID 86 (A): CA 52.738 52.738 52.474 0.264 RESID 86 (A): CB 19.474 19.474 19.619 -0.145 RESID 86 (A): H 7.758 7.758 7.652 0.106 RESID 87 (D): N 121.067 121.067 120.850 0.217 RESID 87 (D): HA 4.673 4.673 4.746 -0.073 RESID 87 (D): C 175.099 175.099 174.646 0.453 RESID 87 (D): CA 53.589 53.589 54.078 -0.489 RESID 87 (D): CB 41.569 41.569 40.986 0.583 RESID 87 (D): H 8.337 8.337 8.477 -0.140 RESID 88 (V): N 122.712 122.712 121.727 0.985 RESID 88 (V): HA 4.143 4.143 3.987 0.156 RESID 88 (V): C 174.514 174.514 174.678 -0.164 RESID 88 (V): CA 61.651 61.651 63.879 -2.228 RESID 88 (V): CB 32.922 32.922 31.671 1.251 RESID 88 (V): H 8.540 8.540 8.206 0.334 RESID 89 (K): N 125.461 125.461 127.770 -2.309 RESID 89 (K): HA 4.776 4.776 4.786 -0.010 RESID 89 (K): C 175.938 175.938 175.533 0.405 RESID 89 (K): CA 54.478 54.478 54.790 -0.312 RESID 89 (K): CB 34.941 34.941 35.966 -1.025 RESID 89 (K): H 8.462 8.462 8.079 0.383 RESID 90 (C): N 124.380 124.380 123.719 0.661 RESID 90 (C): HA 4.183 4.183 4.818 -0.635 RESID 90 (C): C 177.351 177.351 175.920 1.431 RESID 90 (C): CA 60.039 60.039 59.529 0.510 RESID 90 (C): CB 31.778 31.778 28.885 2.893 RESID 90 (C): H 8.317 8.317 8.829 -0.512 RESID 91 (D): N 128.191 128.191 120.130 8.061 RESID 91 (D): HA 4.424 4.424 4.790 -0.366 RESID 91 (D): C 174.681 174.681 177.007 -2.326 RESID 91 (D): CA 56.060 56.060 54.887 1.173 RESID 91 (D): CB 40.807 40.807 41.723 -0.916 RESID 91 (D): H 8.561 8.561 8.827 -0.266 RESID 92 (I): N 122.766 122.766 120.191 2.575 RESID 92 (I): HA 3.879 3.879 4.099 -0.220 RESID 92 (I): C 176.680 176.680 177.174 -0.494 RESID 92 (I): CA 63.083 63.083 63.542 -0.459 RESID 92 (I): CB 38.183 38.183 38.693 -0.510 RESID 92 (I): H 9.424 9.424 7.708 1.716 RESID 93 (C): N 117.960 117.960 115.575 2.385 RESID 93 (C): HA 4.622 4.622 4.537 0.085 RESID 93 (C): C 176.641 176.641 174.677 1.964 RESID 93 (C): CA 58.994 58.994 57.359 1.635 RESID 93 (C): CB 30.841 30.841 27.884 2.957 RESID 93 (C): H 8.272 8.272 8.212 0.060 RESID 94 (H): N 114.083 114.083 115.377 -1.294 RESID 94 (H): HA 4.642 4.642 4.226 0.416 RESID 94 (H): CA 56.845 56.845 57.137 -0.292 RESID 94 (H): CB 26.048 26.048 26.410 -0.362 RESID 94 (H): H 7.147 7.147 8.415 -1.268 RESID 95 (Y): N 122.437 122.437 121.414 1.023 RESID 95 (Y): HA 4.848 4.848 4.724 0.124 RESID 95 (Y): C 173.495 173.495 174.441 -0.946 RESID 95 (Y): CA 57.345 57.345 56.841 0.504 RESID 95 (Y): CB 39.716 39.716 38.297 1.419 RESID 95 (Y): H 8.587 8.587 7.659 0.928 RESID 96 (P): HA 4.568 4.568 4.497 0.071 RESID 96 (P): C 175.398 175.398 176.010 -0.612 RESID 96 (P): CA 62.599 62.599 63.174 -0.575 RESID 96 (P): CB 31.939 31.939 32.060 -0.121 RESID 97 (I): N 123.907 123.907 122.265 1.642 RESID 97 (I): HA 4.004 4.004 4.504 -0.500 RESID 97 (I): C 175.667 175.667 175.969 -0.302 RESID 97 (I): CA 60.285 60.285 59.250 1.035 RESID 97 (I): CB 38.237 38.237 38.642 -0.405 RESID 97 (I): H 8.293 8.293 8.345 -0.052 RESID 98 (Q): N 127.110 127.110 124.872 2.238 RESID 98 (Q): HA 4.474 4.474 4.367 0.107 RESID 98 (Q): C 174.202 174.202 174.759 -0.557 RESID 98 (Q): CA 54.365 54.365 54.576 -0.211 RESID 98 (Q): CB 30.049 30.049 31.413 -1.365 RESID 98 (Q): H 8.797 8.797 7.938 0.859 RESID 99 (F): N 121.948 121.948 119.119 2.829 RESID 99 (F): HA 4.537 4.537 4.907 -0.370 RESID 99 (F): C 175.135 175.135 174.874 0.261 RESID 99 (F): CA 57.737 57.737 58.060 -0.323 RESID 99 (F): CB 40.166 40.166 40.044 0.122 RESID 99 (F): H 8.324 8.324 8.262 0.062 RESID 100 (K): N 122.365 122.365 118.989 3.376 RESID 100 (K): HA 4.317 4.317 4.110 0.207 RESID 100 (K): C 175.645 175.645 176.148 -0.503 RESID 100 (K): CA 56.193 56.193 54.924 1.269 RESID 100 (K): CB 33.126 33.126 34.943 -1.817 RESID 100 (K): H 8.327 8.327 7.362 0.965 N HA C CA CB H RESID 21 (N): -0.406 0.155 -0.091 -1.955 0.868 -0.428 RESID 22 (E): 4.479 -0.207 -0.479 0.160 0.043 0.781 RESID 23 (E): 2.890 -0.211 -0.150 -0.181 -0.529 0.277 RESID 24 (T): 1.330 -0.118 0.084 0.029 0.941 0.235 RESID 25 (D): 2.114 -0.164 1.461 0.389 -0.004 0.234 RESID 26 (T): -1.229 -0.231 0.612 0.367 -1.761 0.598 RESID 27 (A): -1.453 -0.084 1.134 0.469 -0.057 0.069 RESID 28 (T): 1.245 -0.151 1.354 0.072 -0.753 0.377 RESID 29 (F): 0.941 -0.187 -0.814 0.394 -1.776 -0.002 RESID 30 (N): 1.699 0.175 -0.288 -1.881 0.280 -0.303 RESID 31 (D): 5.486 -0.177 1.794 0.395 -1.344 0.533 RESID 32 (D): 0.299 -0.254 1.253 -0.020 -2.510 -0.118 RESID 33 (A): 1.302 -0.690 -0.822 0.530 -1.351 -0.197 RESID 34 (P): ----- 0.118 0.280 -1.462 0.103 ----- RESID 35 (S): 5.096 -0.044 1.308 0.643 0.693 0.088 RESID 36 (G): 6.708 ----- -0.086 -0.269 ----- 0.495 RESID 37 (A): -0.784 -0.153 0.189 0.443 0.111 -0.216 RESID 38 (T): 0.836 -0.068 -0.437 -0.682 1.908 0.215 RESID 39 (C): -1.428 -0.425 1.207 -1.150 3.021 -0.116 RESID 40 (R): 0.221 0.212 -2.184 -0.791 0.762 0.802 RESID 41 (I): 2.540 0.096 -0.910 -0.488 -0.304 1.230 RESID 42 (C): 1.472 0.452 0.463 -0.766 3.145 0.148 RESID 43 (R): -1.114 0.199 -0.809 0.745 -0.207 -0.310 RESID 44 (G): 4.062 ----- 1.031 -0.213 ----- 1.471 RESID 45 (E): -2.095 -0.058 0.918 -1.264 1.359 -0.050 RESID 46 (A): -0.380 0.136 0.089 0.232 0.717 0.817 RESID 47 (T): -2.784 0.017 0.585 -0.620 0.597 -0.215 RESID 48 (E): -0.497 -0.132 0.627 0.867 -0.222 -0.031 RESID 49 (D): -2.715 -0.009 -0.401 -0.259 -0.389 0.014 RESID 50 (N): 1.577 0.093 -2.029 -0.310 -0.794 0.016 RESID 51 (P): ----- 0.156 1.002 -0.916 0.349 ----- RESID 52 (L): -2.018 -0.481 -0.805 -0.753 -0.181 0.129 RESID 53 (F): 0.766 -0.127 1.201 0.344 0.144 0.655 RESID 54 (H): -0.246 0.903 ----- -1.348 0.864 0.898 RESID 55 (P): ----- 0.209 -1.040 -0.405 1.170 ----- RESID 56 (C): 4.353 0.477 0.778 0.657 -0.141 0.656 RESID 57 (K): -1.270 0.097 1.130 0.612 1.166 -0.187 RESID 58 (C): 7.043 -0.148 -0.407 5.902 4.868 0.410 RESID 59 (R): 0.901 0.603 -0.464 -3.138 2.997 0.869 RESID 60 (G): 2.335 ----- 0.937 0.382 ----- 0.014 RESID 61 (S): ----- -0.211 1.782 1.262 -0.216 ----- RESID 62 (I): 0.077 0.033 -1.248 0.749 -0.517 0.023 RESID 63 (K): -1.311 -0.474 0.290 0.268 2.952 -0.694 RESID 64 (Y): -4.296 0.204 1.588 0.112 1.130 0.740 RESID 65 (M): -1.471 0.763 1.091 0.152 1.014 0.787 RESID 66 (H): 0.393 0.617 ----- 0.760 1.812 0.349 RESID 67 (E): -2.005 -0.668 2.378 2.606 0.792 0.748 RESID 68 (S): 0.324 -0.322 2.688 0.857 -2.339 0.920 RESID 69 (C): -0.285 -0.301 0.064 0.500 2.610 -1.558 RESID 70 (L): -0.109 0.119 0.198 -0.367 -0.430 -0.092 RESID 71 (L): 3.028 -0.046 2.514 0.429 -0.670 -0.192 RESID 72 (E): 3.643 -0.251 0.362 1.357 -0.807 0.558 RESID 73 (W): -0.109 -0.011 1.008 -0.680 -1.871 -0.215 RESID 74 (V): 6.464 -0.529 0.481 1.110 0.153 0.351 RESID 75 (A): -1.834 -0.234 2.015 0.376 -0.749 -0.227 RESID 76 (S): 1.977 0.030 -0.407 -0.045 -0.061 0.135 RESID 77 (K): 0.736 -0.019 -0.124 0.168 0.229 0.019 RESID 78 (N): -0.951 0.083 0.156 0.115 -0.144 0.134 RESID 79 (I): 0.920 -0.287 0.994 0.405 -3.066 -0.301 RESID 80 (D): 1.082 -0.334 0.086 0.210 -1.335 -0.272 RESID 81 (I): -1.566 0.083 -0.119 -0.751 0.744 -0.634 RESID 82 (S): 2.387 -0.031 -0.844 0.107 0.124 -0.134 RESID 83 (K): 0.787 0.053 -1.268 0.025 0.113 -0.144 RESID 84 (P): ----- -0.185 0.468 -0.268 0.092 ----- RESID 85 (G): 3.186 ----- -0.025 0.970 ----- 0.471 RESID 86 (A): 0.073 -0.083 0.701 0.264 -0.145 0.106 RESID 87 (D): 0.217 -0.073 0.453 -0.489 0.583 -0.140 RESID 88 (V): 0.985 0.156 -0.164 -2.228 1.251 0.334 RESID 89 (K): -2.309 -0.010 0.405 -0.312 -1.025 0.383 RESID 90 (C): 0.661 -0.635 1.431 0.510 2.893 -0.512 RESID 91 (D): 8.061 -0.366 -2.326 1.173 -0.916 -0.266 RESID 92 (I): 2.575 -0.220 -0.494 -0.459 -0.510 1.716 RESID 93 (C): 2.385 0.085 1.964 1.635 2.957 0.060 RESID 94 (H): -1.294 0.416 ----- -0.292 -0.362 -1.268 RESID 95 (Y): 1.023 0.124 -0.946 0.504 1.419 0.928 RESID 96 (P): ----- 0.071 -0.612 -0.575 -0.121 ----- RESID 97 (I): 1.642 -0.500 -0.302 1.035 -0.405 -0.052 RESID 98 (Q): 2.238 0.107 -0.557 -0.211 -1.365 0.859 RESID 99 (F): 2.829 -0.370 0.261 -0.323 0.122 0.062 RESID 100 (K): 3.376 0.207 -0.503 1.269 -1.817 0.965 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 75 Average Difference: -0.977 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 85 Average Difference: 0.046 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 78 Average Difference: -0.278 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 81 Average Difference: -0.089 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 77 Average Difference: -0.178 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 75 Average Difference: -0.185 +/- 0.549 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 128.551 -0.891 RESID 20 (A): HA 4.316 4.316 4.622 -0.306 RESID 20 (A): C 177.290 177.290 175.934 1.356 RESID 20 (A): CA 52.150 52.150 51.562 0.588 RESID 20 (A): CB 19.264 19.264 20.884 -1.620 RESID 20 (A): H 8.390 8.390 8.548 -0.158 RESID 21 (N): N 118.023 118.023 119.865 -1.842 RESID 21 (N): HA 4.611 4.611 4.686 -0.075 RESID 21 (N): C 175.171 175.171 175.524 -0.353 RESID 21 (N): CA 53.209 53.209 52.925 0.284 RESID 21 (N): CB 38.804 38.804 38.917 -0.113 RESID 21 (N): H 8.393 8.393 8.331 0.062 RESID 22 (E): N 121.629 121.629 122.257 -0.628 RESID 22 (E): HA 4.254 4.254 4.256 -0.002 RESID 22 (E): C 176.534 176.534 175.784 0.750 RESID 22 (E): CA 56.771 56.771 56.754 0.017 RESID 22 (E): CB 30.126 30.126 30.175 -0.049 RESID 22 (E): H 8.446 8.446 8.656 -0.210 RESID 23 (E): N 121.889 121.889 120.754 1.135 RESID 23 (E): HA 4.360 4.360 4.354 0.006 RESID 23 (E): C 176.767 176.767 177.109 -0.342 RESID 23 (E): CA 56.591 56.591 57.185 -0.594 RESID 23 (E): CB 30.158 30.158 30.091 0.067 RESID 23 (E): H 8.448 8.448 8.695 -0.247 RESID 24 (T): N 114.661 114.661 115.258 -0.597 RESID 24 (T): HA 4.319 4.319 4.302 0.017 RESID 24 (T): C 174.398 174.398 175.244 -0.846 RESID 24 (T): CA 62.010 62.010 61.912 0.098 RESID 24 (T): CB 69.692 69.692 67.688 2.004 RESID 24 (T): H 8.142 8.142 8.269 -0.127 RESID 25 (D): N 122.994 122.994 122.694 0.300 RESID 25 (D): HA 4.674 4.674 4.438 0.236 RESID 25 (D): C 176.497 176.497 176.450 0.047 RESID 25 (D): CA 54.449 54.449 56.090 -1.641 RESID 25 (D): CB 41.153 41.153 41.320 -0.167 RESID 25 (D): H 8.444 8.444 8.103 0.341 RESID 26 (T): N 114.547 114.547 111.125 3.422 RESID 26 (T): HA 4.231 4.231 4.341 -0.110 RESID 26 (T): C 174.566 174.566 173.244 1.322 RESID 26 (T): CA 62.002 62.002 61.873 0.129 RESID 26 (T): CB 69.434 69.434 70.031 -0.597 RESID 26 (T): H 8.090 8.090 7.490 0.600 RESID 27 (A): N 126.213 126.213 125.177 1.036 RESID 27 (A): HA 4.323 4.323 4.031 0.292 RESID 27 (A): C 177.797 177.797 176.299 1.498 RESID 27 (A): CA 52.670 52.670 53.227 -0.557 RESID 27 (A): CB 19.160 19.160 18.483 0.677 RESID 27 (A): H 8.277 8.277 8.408 -0.131 RESID 28 (T): N 112.647 112.647 114.483 -1.836 RESID 28 (T): HA 4.252 4.252 4.425 -0.173 RESID 28 (T): C 174.285 174.285 174.395 -0.110 RESID 28 (T): CA 61.637 61.637 61.653 -0.016 RESID 28 (T): CB 69.801 69.801 69.484 0.317 RESID 28 (T): H 7.968 7.968 7.660 0.308 RESID 29 (F): N 121.941 121.941 125.647 -3.706 RESID 29 (F): HA 4.596 4.596 4.693 -0.097 RESID 29 (F): C 175.273 175.273 175.388 -0.115 RESID 29 (F): CA 57.719 57.719 57.944 -0.225 RESID 29 (F): CB 39.506 39.506 39.536 -0.030 RESID 29 (F): H 8.170 8.170 8.181 -0.011 RESID 30 (N): N 120.233 120.233 117.886 2.347 RESID 30 (N): HA 4.648 4.648 4.753 -0.105 RESID 30 (N): C 174.482 174.482 173.611 0.871 RESID 30 (N): CA 53.332 53.332 53.195 0.137 RESID 30 (N): CB 39.053 39.053 39.169 -0.116 RESID 30 (N): H 8.293 8.293 8.911 -0.618 RESID 31 (D): N 121.229 121.229 118.344 2.885 RESID 31 (D): HA 4.623 4.623 4.706 -0.083 RESID 31 (D): C 175.789 175.789 174.555 1.234 RESID 31 (D): CA 54.089 54.089 53.788 0.301 RESID 31 (D): CB 41.187 41.187 42.220 -1.033 RESID 31 (D): H 8.321 8.321 7.959 0.362 RESID 32 (D): N 120.919 120.919 119.025 1.894 RESID 32 (D): HA 4.571 4.571 4.792 -0.221 RESID 32 (D): C 175.900 175.900 175.201 0.699 RESID 32 (D): CA 54.099 54.099 53.252 0.847 RESID 32 (D): CB 41.220 41.220 42.748 -1.528 RESID 32 (D): H 8.172 8.172 8.405 -0.233 RESID 33 (A): N 125.636 125.636 124.947 0.689 RESID 33 (A): HA 4.312 4.312 4.648 -0.336 RESID 33 (A): C 175.273 175.273 175.524 -0.251 RESID 33 (A): CA 50.244 50.244 50.548 -0.304 RESID 33 (A): CB 17.832 17.832 18.465 -0.633 RESID 33 (A): H 8.305 8.305 8.237 0.068 RESID 34 (P): HA 4.401 4.401 4.350 0.051 RESID 34 (P): C 177.252 177.252 177.888 -0.636 RESID 34 (P): CA 62.260 62.260 62.748 -0.489 RESID 34 (P): CB 32.131 32.131 32.169 -0.038 RESID 35 (S): N 116.284 116.284 116.659 -0.375 RESID 35 (S): HA 4.182 4.182 4.165 0.017 RESID 35 (S): C 175.934 175.934 175.619 0.315 RESID 35 (S): CA 59.585 59.585 60.733 -1.148 RESID 35 (S): CB 62.799 62.799 62.985 -0.186 RESID 35 (S): H 8.452 8.452 8.594 -0.142 RESID 36 (G): N 113.257 113.257 107.347 5.910 RESID 36 (G): C 173.991 173.991 172.695 1.296 RESID 36 (G): CA 44.949 44.949 44.242 0.707 RESID 36 (G): H 8.801 8.801 7.923 0.878 RESID 37 (A): N 122.946 122.946 124.257 -1.311 RESID 37 (A): HA 4.159 4.159 4.252 -0.093 RESID 37 (A): C 176.558 176.558 175.623 0.935 RESID 37 (A): CA 52.459 52.459 51.997 0.462 RESID 37 (A): CB 19.578 19.578 18.734 0.844 RESID 37 (A): H 7.470 7.470 7.303 0.167 RESID 38 (T): N 108.158 108.158 111.116 -2.958 RESID 38 (T): HA 4.553 4.553 4.732 -0.179 RESID 38 (T): C 172.739 172.739 173.274 -0.535 RESID 38 (T): CA 58.579 58.579 58.929 -0.350 RESID 38 (T): CB 73.418 73.418 71.594 1.824 RESID 38 (T): H 8.120 8.120 7.820 0.300 RESID 39 (C): N 121.920 121.920 122.983 -1.063 RESID 39 (C): HA 3.854 3.854 4.203 -0.349 RESID 39 (C): C 177.830 177.830 176.482 1.348 RESID 39 (C): CA 57.700 57.700 59.776 -2.076 RESID 39 (C): CB 31.651 31.651 28.873 2.778 RESID 39 (C): H 8.402 8.402 8.410 -0.008 RESID 40 (R): N 128.436 128.436 129.414 -0.978 RESID 40 (R): HA 4.279 4.279 4.159 0.120 RESID 40 (R): C 175.168 175.168 176.599 -1.431 RESID 40 (R): CA 57.889 57.889 58.070 -0.181 RESID 40 (R): CB 30.305 30.305 29.815 0.490 RESID 40 (R): H 9.295 9.295 8.732 0.563 RESID 41 (I): N 122.242 122.242 119.435 2.807 RESID 41 (I): HA 4.136 4.136 4.114 0.022 RESID 41 (I): C 176.481 176.481 176.887 -0.406 RESID 41 (I): CA 63.060 63.060 62.873 0.187 RESID 41 (I): CB 38.254 38.254 39.796 -1.542 RESID 41 (I): H 8.815 8.815 7.758 1.057 RESID 42 (C): N 117.531 117.531 114.919 2.612 RESID 42 (C): HA 4.935 4.935 4.932 0.003 RESID 42 (C): C 176.274 176.274 175.023 1.251 RESID 42 (C): CA 58.852 58.852 57.516 1.336 RESID 42 (C): CB 31.660 31.660 29.862 1.798 RESID 42 (C): H 8.106 8.106 7.790 0.316 RESID 43 (R): N 117.857 117.857 118.583 -0.726 RESID 43 (R): HA 4.221 4.221 4.052 0.169 RESID 43 (R): C 174.812 174.812 176.522 -1.710 RESID 43 (R): CA 57.538 57.538 56.657 0.881 RESID 43 (R): CB 26.652 26.652 26.928 -0.276 RESID 43 (R): H 8.136 8.136 8.436 -0.300 RESID 44 (G): N 109.745 109.745 107.043 2.702 RESID 44 (G): C 173.989 173.989 173.238 0.751 RESID 44 (G): CA 43.553 43.553 43.774 -0.221 RESID 44 (G): H 9.141 9.141 7.647 1.494 RESID 45 (E): N 118.809 118.809 121.165 -2.356 RESID 45 (E): HA 4.589 4.589 4.785 -0.196 RESID 45 (E): C 178.579 178.579 176.927 1.652 RESID 45 (E): CA 55.749 55.749 55.343 0.406 RESID 45 (E): CB 31.996 31.996 31.532 0.464 RESID 45 (E): H 8.590 8.590 8.253 0.337 RESID 46 (A): N 124.112 124.112 125.309 -1.197 RESID 46 (A): HA 4.531 4.531 4.295 0.236 RESID 46 (A): C 177.412 177.412 177.320 0.092 RESID 46 (A): CA 53.084 53.084 52.747 0.337 RESID 46 (A): CB 20.001 20.001 19.022 0.979 RESID 46 (A): H 9.026 9.026 8.315 0.711 RESID 47 (T): N 111.787 111.787 116.578 -4.791 RESID 47 (T): HA 4.680 4.680 4.441 0.239 RESID 47 (T): C 176.338 176.338 174.915 1.423 RESID 47 (T): CA 59.810 59.810 61.404 -1.593 RESID 47 (T): CB 71.694 71.694 70.122 1.572 RESID 47 (T): H 7.804 7.804 8.101 -0.297 RESID 48 (E): N 121.604 121.604 116.741 4.863 RESID 48 (E): HA 3.926 3.926 4.411 -0.485 RESID 48 (E): C 177.281 177.281 175.291 1.990 RESID 48 (E): CA 59.692 59.692 56.058 3.634 RESID 48 (E): CB 29.355 29.355 30.833 -1.478 RESID 48 (E): H 9.009 9.009 8.418 0.591 RESID 49 (D): N 113.640 113.640 117.877 -4.237 RESID 49 (D): HA 4.649 4.649 4.799 -0.150 RESID 49 (D): C 174.999 174.999 175.452 -0.453 RESID 49 (D): CA 53.704 53.704 54.938 -1.234 RESID 49 (D): CB 41.168 41.168 43.380 -2.212 RESID 49 (D): H 8.075 8.075 7.640 0.435 RESID 50 (N): N 119.280 119.280 118.268 1.012 RESID 50 (N): HA 5.226 5.226 5.198 0.028 RESID 50 (N): C 171.070 171.070 173.217 -2.147 RESID 50 (N): CA 50.175 50.175 51.245 -1.070 RESID 50 (N): CB 38.211 38.211 39.788 -1.577 RESID 50 (N): H 7.641 7.641 8.223 -0.582 RESID 51 (P): HA 4.598 4.598 4.748 -0.150 RESID 51 (P): C 176.849 176.849 175.707 1.142 RESID 51 (P): CA 62.527 62.527 62.684 -0.157 RESID 51 (P): CB 32.930 32.930 33.562 -0.632 RESID 52 (L): N 116.653 116.653 117.000 -0.347 RESID 52 (L): HA 4.583 4.583 5.461 -0.878 RESID 52 (L): C 176.268 176.268 176.742 -0.474 RESID 52 (L): CA 53.319 53.319 53.524 -0.205 RESID 52 (L): CB 43.616 43.616 45.627 -2.011 RESID 52 (L): H 8.229 8.229 8.208 0.021 RESID 53 (F): N 120.436 120.436 117.279 3.157 RESID 53 (F): HA 5.033 5.033 4.913 0.120 RESID 53 (F): C 174.355 174.355 173.037 1.318 RESID 53 (F): CA 56.115 56.115 56.795 -0.680 RESID 53 (F): CB 41.775 41.775 40.473 1.302 RESID 53 (F): H 8.923 8.923 7.604 1.319 RESID 54 (H): N 117.573 117.573 119.311 -1.738 RESID 54 (H): HA 5.625 5.625 5.234 0.391 RESID 54 (H): CA 50.628 50.628 52.251 -1.623 RESID 54 (H): CB 29.486 29.486 30.389 -0.903 RESID 54 (H): H 9.032 9.032 8.892 0.140 RESID 55 (P): HA 4.594 4.594 4.584 0.010 RESID 55 (P): C 174.796 174.796 175.910 -1.114 RESID 55 (P): CA 63.614 63.614 63.564 0.050 RESID 55 (P): CB 33.489 33.489 32.746 0.743 RESID 56 (C): N 119.946 119.946 115.583 4.363 RESID 56 (C): HA 5.086 5.086 4.680 0.406 RESID 56 (C): C 173.692 173.692 173.359 0.333 RESID 56 (C): CA 57.675 57.675 57.775 -0.100 RESID 56 (C): CB 31.064 31.064 30.968 0.096 RESID 56 (C): H 8.001 8.001 7.986 0.015 RESID 57 (K): N 120.022 120.022 121.649 -1.627 RESID 57 (K): HA 4.421 4.421 4.270 0.151 RESID 57 (K): C 177.379 177.379 176.114 1.265 RESID 57 (K): CA 54.715 54.715 55.542 -0.827 RESID 57 (K): CB 32.032 32.032 30.067 1.965 RESID 57 (K): H 8.129 8.129 8.404 -0.275 RESID 58 (C): N 125.382 125.382 117.316 8.066 RESID 58 (C): HA 3.975 3.975 4.172 -0.197 RESID 58 (C): C 174.748 174.748 174.463 0.285 RESID 58 (C): CA 64.683 64.683 58.224 6.459 RESID 58 (C): CB 30.719 30.719 26.206 4.513 RESID 58 (C): H 8.527 8.527 8.114 0.413 RESID 59 (R): N 118.835 118.835 117.390 1.445 RESID 59 (R): HA 4.397 4.397 3.828 0.569 RESID 59 (R): C 176.564 176.564 175.768 0.796 RESID 59 (R): CA 54.013 54.013 55.989 -1.976 RESID 59 (R): CB 33.554 33.554 28.915 4.639 RESID 59 (R): H 8.180 8.180 7.349 0.831 RESID 60 (G): N 108.153 108.153 106.798 1.355 RESID 60 (G): C 176.734 176.734 175.299 1.435 RESID 60 (G): CA 46.212 46.212 45.402 0.810 RESID 60 (G): H 8.617 8.617 8.267 0.350 RESID 61 (S): HA 4.324 4.324 4.398 -0.074 RESID 61 (S): C 176.156 176.156 176.431 -0.275 RESID 61 (S): CA 60.664 60.664 60.907 -0.243 RESID 61 (S): CB 62.866 62.866 63.248 -0.382 RESID 62 (I): N 114.512 114.512 116.638 -2.126 RESID 62 (I): HA 4.530 4.530 4.117 0.413 RESID 62 (I): C 173.973 173.973 174.736 -0.763 RESID 62 (I): CA 60.596 60.596 60.547 0.049 RESID 62 (I): CB 37.616 37.616 35.843 1.773 RESID 62 (I): H 7.270 7.270 7.926 -0.656 RESID 63 (K): N 119.938 119.938 119.290 0.648 RESID 63 (K): HA 3.497 3.497 4.160 -0.663 RESID 63 (K): C 175.475 175.475 175.792 -0.317 RESID 63 (K): CA 57.972 57.972 56.076 1.896 RESID 63 (K): CB 34.642 34.642 32.775 1.867 RESID 63 (K): H 6.897 6.897 7.400 -0.503 RESID 64 (Y): N 113.838 113.838 120.789 -6.951 RESID 64 (Y): HA 5.445 5.445 5.232 0.213 RESID 64 (Y): C 176.068 176.068 175.145 0.923 RESID 64 (Y): CA 57.164 57.164 58.806 -1.642 RESID 64 (Y): CB 42.188 42.188 39.631 2.557 RESID 64 (Y): H 8.300 8.300 7.439 0.861 RESID 65 (M): N 115.571 115.571 116.793 -1.222 RESID 65 (M): HA 5.389 5.389 4.476 0.913 RESID 65 (M): C 175.847 175.847 174.383 1.464 RESID 65 (M): CA 54.978 54.978 54.677 0.301 RESID 65 (M): CB 38.759 38.759 37.829 0.930 RESID 65 (M): H 9.058 9.058 8.090 0.968 RESID 66 (H): N 122.384 122.384 120.404 1.980 RESID 66 (H): HA 5.197 5.197 5.124 0.073 RESID 66 (H): CA 57.260 57.260 55.987 1.273 RESID 66 (H): CB 32.631 32.631 30.993 1.638 RESID 66 (H): H 8.815 8.815 8.492 0.323 RESID 67 (E): N 124.765 124.765 124.181 0.584 RESID 67 (E): HA 3.835 3.835 4.326 -0.491 RESID 67 (E): C 178.256 178.256 178.347 -0.091 RESID 67 (E): CA 60.618 60.618 60.579 0.039 RESID 67 (E): CB 29.700 29.700 29.916 -0.216 RESID 67 (E): H 9.641 9.641 9.346 0.295 RESID 68 (S): N 113.370 113.370 115.361 -1.991 RESID 68 (S): HA 4.152 4.152 4.166 -0.014 RESID 68 (S): C 178.002 178.002 176.326 1.676 RESID 68 (S): CA 61.362 61.362 61.868 -0.506 RESID 68 (S): CB 61.452 61.452 63.053 -1.601 RESID 68 (S): H 8.955 8.955 8.381 0.574 RESID 69 (C): N 122.727 122.727 120.358 2.369 RESID 69 (C): HA 4.160 4.160 4.330 -0.170 RESID 69 (C): C 177.115 177.115 177.389 -0.274 RESID 69 (C): CA 63.019 63.019 62.654 0.365 RESID 69 (C): CB 29.086 29.086 25.940 3.146 RESID 69 (C): H 6.920 6.920 8.525 -1.605 RESID 70 (L): N 122.241 122.241 122.364 -0.123 RESID 70 (L): HA 4.347 4.347 4.291 0.056 RESID 70 (L): C 178.544 178.544 178.782 -0.238 RESID 70 (L): CA 58.577 58.577 58.354 0.223 RESID 70 (L): CB 41.451 41.451 42.030 -0.579 RESID 70 (L): H 8.262 8.262 8.479 -0.217 RESID 71 (L): N 119.025 119.025 119.333 -0.308 RESID 71 (L): HA 4.122 4.122 4.157 -0.035 RESID 71 (L): C 180.508 180.508 179.774 0.734 RESID 71 (L): CA 58.220 58.220 58.584 -0.364 RESID 71 (L): CB 40.824 40.824 41.409 -0.585 RESID 71 (L): H 8.462 8.462 8.350 0.112 RESID 72 (E): N 120.884 120.884 119.146 1.738 RESID 72 (E): HA 4.173 4.173 4.206 -0.033 RESID 72 (E): C 179.009 179.009 179.002 0.007 RESID 72 (E): CA 59.167 59.167 59.279 -0.112 RESID 72 (E): CB 29.528 29.528 29.566 -0.038 RESID 72 (E): H 8.180 8.180 8.050 0.130 RESID 73 (W): N 123.815 123.815 123.188 0.627 RESID 73 (W): HA 4.375 4.375 4.422 -0.047 RESID 73 (W): C 179.478 179.478 178.584 0.894 RESID 73 (W): CA 61.361 61.361 61.671 -0.310 RESID 73 (W): CB 27.913 27.913 29.819 -1.906 RESID 73 (W): H 8.402 8.402 8.464 -0.062 RESID 74 (V): N 119.873 119.873 114.988 4.885 RESID 74 (V): HA 3.060 3.060 3.538 -0.478 RESID 74 (V): C 178.383 178.383 177.311 1.072 RESID 74 (V): CA 66.676 66.676 65.392 1.284 RESID 74 (V): CB 31.652 31.652 30.700 0.952 RESID 74 (V): H 8.941 8.941 8.608 0.333 RESID 75 (A): N 121.564 121.564 123.235 -1.671 RESID 75 (A): HA 4.236 4.236 4.130 0.106 RESID 75 (A): C 181.503 181.503 180.187 1.316 RESID 75 (A): CA 54.882 54.882 54.645 0.237 RESID 75 (A): CB 17.722 17.722 18.382 -0.660 RESID 75 (A): H 7.948 7.948 7.575 0.373 RESID 76 (S): N 115.689 115.689 114.159 1.530 RESID 76 (S): HA 4.300 4.300 4.293 0.007 RESID 76 (S): C 174.997 174.997 175.466 -0.469 RESID 76 (S): CA 60.689 60.689 60.943 -0.254 RESID 76 (S): CB 62.845 62.845 62.931 -0.086 RESID 76 (S): H 8.033 8.033 7.878 0.155 RESID 77 (K): N 120.718 120.718 119.544 1.174 RESID 77 (K): HA 4.196 4.196 4.159 0.037 RESID 77 (K): C 175.996 175.996 175.976 0.020 RESID 77 (K): CA 55.087 55.087 55.290 -0.203 RESID 77 (K): CB 31.598 31.598 31.755 -0.157 RESID 77 (K): H 7.275 7.275 7.188 0.087 RESID 78 (N): N 115.506 115.506 117.778 -2.272 RESID 78 (N): HA 4.347 4.347 4.237 0.110 RESID 78 (N): C 174.093 174.093 173.996 0.097 RESID 78 (N): CA 54.062 54.062 54.219 -0.158 RESID 78 (N): CB 37.094 37.094 37.122 -0.028 RESID 78 (N): H 8.044 8.044 7.700 0.344 RESID 79 (I): N 118.216 118.216 117.763 0.453 RESID 79 (I): HA 4.032 4.032 4.276 -0.244 RESID 79 (I): C 174.860 174.860 175.031 -0.171 RESID 79 (I): CA 60.386 60.386 59.938 0.448 RESID 79 (I): CB 39.354 39.354 40.447 -1.093 RESID 79 (I): H 7.235 7.235 7.472 -0.237 RESID 80 (D): N 125.623 125.623 125.665 -0.042 RESID 80 (D): HA 4.661 4.661 4.686 -0.025 RESID 80 (D): C 176.862 176.862 177.003 -0.141 RESID 80 (D): CA 52.630 52.630 54.216 -1.586 RESID 80 (D): CB 40.613 40.613 41.328 -0.716 RESID 80 (D): H 8.397 8.397 8.493 -0.096 RESID 81 (I): N 120.855 120.855 121.948 -1.093 RESID 81 (I): HA 4.086 4.086 4.194 -0.108 RESID 81 (I): C 175.942 175.942 176.201 -0.259 RESID 81 (I): CA 61.676 61.676 62.080 -0.404 RESID 81 (I): CB 38.026 38.026 37.823 0.203 RESID 81 (I): H 8.107 8.107 8.483 -0.376 RESID 82 (S): N 117.630 117.630 114.997 2.633 RESID 82 (S): HA 4.296 4.296 4.326 -0.030 RESID 82 (S): C 174.374 174.374 174.353 0.021 RESID 82 (S): CA 59.630 59.630 58.497 1.133 RESID 82 (S): CB 63.682 63.682 63.514 0.168 RESID 82 (S): H 8.487 8.487 8.405 0.082 RESID 83 (K): N 123.270 123.270 120.707 2.563 RESID 83 (K): HA 4.642 4.642 4.109 0.533 RESID 83 (K): C 174.067 174.067 175.082 -1.015 RESID 83 (K): CA 53.418 53.418 56.653 -3.235 RESID 83 (K): CB 32.686 32.686 30.359 2.327 RESID 83 (K): H 7.303 7.303 7.432 -0.129 RESID 84 (P): HA 4.364 4.364 4.570 -0.206 RESID 84 (P): C 177.882 177.882 177.271 0.611 RESID 84 (P): CA 63.404 63.404 62.778 0.626 RESID 84 (P): CB 31.851 31.851 29.773 2.078 RESID 85 (G): N 110.824 110.824 108.173 2.651 RESID 85 (G): C 174.369 174.369 174.594 -0.225 RESID 85 (G): CA 45.423 45.423 44.553 0.870 RESID 85 (G): H 8.734 8.734 7.882 0.852 RESID 86 (A): N 123.451 123.451 121.697 1.754 RESID 86 (A): HA 4.196 4.196 4.725 -0.529 RESID 86 (A): C 176.903 176.903 177.190 -0.287 RESID 86 (A): CA 52.738 52.738 53.533 -0.796 RESID 86 (A): CB 19.474 19.474 19.856 -0.382 RESID 86 (A): H 7.758 7.758 7.949 -0.191 RESID 87 (D): N 121.067 121.067 120.893 0.174 RESID 87 (D): HA 4.673 4.673 4.711 -0.038 RESID 87 (D): C 175.099 175.099 174.855 0.244 RESID 87 (D): CA 53.589 53.589 53.349 0.240 RESID 87 (D): CB 41.569 41.569 41.309 0.260 RESID 87 (D): H 8.337 8.337 8.313 0.024 RESID 88 (V): N 122.712 122.712 122.419 0.293 RESID 88 (V): HA 4.143 4.143 3.951 0.192 RESID 88 (V): C 174.514 174.514 174.825 -0.311 RESID 88 (V): CA 61.651 61.651 63.417 -1.766 RESID 88 (V): CB 32.922 32.922 30.909 2.013 RESID 88 (V): H 8.540 8.540 8.472 0.068 RESID 89 (K): N 125.461 125.461 127.560 -2.099 RESID 89 (K): HA 4.776 4.776 4.790 -0.014 RESID 89 (K): C 175.938 175.938 175.002 0.936 RESID 89 (K): CA 54.478 54.478 54.763 -0.285 RESID 89 (K): CB 34.941 34.941 35.943 -1.002 RESID 89 (K): H 8.462 8.462 8.054 0.408 RESID 90 (C): N 124.380 124.380 123.021 1.359 RESID 90 (C): HA 4.183 4.183 4.840 -0.657 RESID 90 (C): C 177.351 177.351 175.820 1.531 RESID 90 (C): CA 60.039 60.039 58.826 1.213 RESID 90 (C): CB 31.778 31.778 29.188 2.590 RESID 90 (C): H 8.317 8.317 8.929 -0.612 RESID 91 (D): N 128.191 128.191 121.579 6.612 RESID 91 (D): HA 4.424 4.424 4.875 -0.451 RESID 91 (D): C 174.681 174.681 176.477 -1.796 RESID 91 (D): CA 56.060 56.060 55.595 0.465 RESID 91 (D): CB 40.807 40.807 41.833 -1.026 RESID 91 (D): H 8.561 8.561 8.855 -0.294 RESID 92 (I): N 122.766 122.766 121.684 1.082 RESID 92 (I): HA 3.879 3.879 4.016 -0.137 RESID 92 (I): C 176.680 176.680 177.469 -0.789 RESID 92 (I): CA 63.083 63.083 63.974 -0.891 RESID 92 (I): CB 38.183 38.183 38.624 -0.441 RESID 92 (I): H 9.424 9.424 8.061 1.363 RESID 93 (C): N 117.960 117.960 115.597 2.363 RESID 93 (C): HA 4.622 4.622 4.616 0.006 RESID 93 (C): C 176.641 176.641 174.759 1.882 RESID 93 (C): CA 58.994 58.994 57.151 1.843 RESID 93 (C): CB 30.841 30.841 27.988 2.853 RESID 93 (C): H 8.272 8.272 8.436 -0.164 RESID 94 (H): N 114.083 114.083 114.904 -0.821 RESID 94 (H): HA 4.642 4.642 4.244 0.398 RESID 94 (H): CA 56.845 56.845 56.769 0.076 RESID 94 (H): CB 26.048 26.048 26.457 -0.409 RESID 94 (H): H 7.147 7.147 8.231 -1.084 RESID 95 (Y): N 122.437 122.437 120.252 2.185 RESID 95 (Y): HA 4.848 4.848 4.697 0.151 RESID 95 (Y): C 173.495 173.495 174.453 -0.958 RESID 95 (Y): CA 57.345 57.345 56.922 0.423 RESID 95 (Y): CB 39.716 39.716 38.337 1.379 RESID 95 (Y): H 8.587 8.587 7.674 0.913 RESID 96 (P): HA 4.568 4.568 4.562 0.006 RESID 96 (P): C 175.398 175.398 176.143 -0.745 RESID 96 (P): CA 62.599 62.599 63.233 -0.634 RESID 96 (P): CB 31.939 31.939 32.092 -0.153 RESID 97 (I): N 123.907 123.907 124.127 -0.220 RESID 97 (I): HA 4.004 4.004 4.144 -0.140 RESID 97 (I): C 175.667 175.667 176.183 -0.516 RESID 97 (I): CA 60.285 60.285 60.582 -0.297 RESID 97 (I): CB 38.237 38.237 36.901 1.336 RESID 97 (I): H 8.293 8.293 8.543 -0.250 RESID 98 (Q): N 127.110 127.110 125.538 1.572 RESID 98 (Q): HA 4.474 4.474 4.552 -0.078 RESID 98 (Q): C 174.202 174.202 175.410 -1.208 RESID 98 (Q): CA 54.365 54.365 55.208 -0.843 RESID 98 (Q): CB 30.049 30.049 29.752 0.297 RESID 98 (Q): H 8.797 8.797 8.568 0.229 RESID 99 (F): N 121.948 121.948 117.459 4.489 RESID 99 (F): HA 4.537 4.537 4.145 0.392 RESID 99 (F): C 175.135 175.135 175.583 -0.448 RESID 99 (F): CA 57.737 57.737 58.563 -0.826 RESID 99 (F): CB 40.166 40.166 38.233 1.933 RESID 99 (F): H 8.324 8.324 7.401 0.923 RESID 100 (K): N 122.365 122.365 121.233 1.132 RESID 100 (K): HA 4.317 4.317 3.076 1.241 RESID 100 (K): C 175.645 175.645 175.697 -0.052 RESID 100 (K): CA 56.193 56.193 56.678 -0.485 RESID 100 (K): CB 33.126 33.126 32.367 0.759 RESID 100 (K): H 8.327 8.327 8.115 0.212 N HA C CA CB H RESID 21 (N): -1.842 -0.075 -0.353 0.284 -0.113 0.062 RESID 22 (E): -0.628 -0.002 0.750 0.017 -0.049 -0.210 RESID 23 (E): 1.135 0.006 -0.342 -0.594 0.067 -0.247 RESID 24 (T): -0.597 0.017 -0.846 0.098 2.004 -0.127 RESID 25 (D): 0.300 0.236 0.047 -1.641 -0.167 0.341 RESID 26 (T): 3.422 -0.110 1.322 0.129 -0.597 0.600 RESID 27 (A): 1.036 0.292 1.498 -0.557 0.677 -0.131 RESID 28 (T): -1.836 -0.173 -0.110 -0.016 0.317 0.308 RESID 29 (F): -3.706 -0.097 -0.115 -0.225 -0.030 -0.011 RESID 30 (N): 2.347 -0.105 0.871 0.137 -0.116 -0.618 RESID 31 (D): 2.885 -0.083 1.234 0.301 -1.033 0.362 RESID 32 (D): 1.894 -0.221 0.699 0.847 -1.528 -0.233 RESID 33 (A): 0.689 -0.336 -0.251 -0.304 -0.633 0.068 RESID 34 (P): ----- 0.051 -0.636 -0.489 -0.038 ----- RESID 35 (S): -0.375 0.017 0.315 -1.148 -0.186 -0.142 RESID 36 (G): 5.910 ----- 1.296 0.707 ----- 0.878 RESID 37 (A): -1.311 -0.093 0.935 0.462 0.844 0.167 RESID 38 (T): -2.958 -0.179 -0.535 -0.350 1.824 0.300 RESID 39 (C): -1.063 -0.349 1.348 -2.076 2.778 -0.008 RESID 40 (R): -0.978 0.120 -1.431 -0.181 0.490 0.563 RESID 41 (I): 2.807 0.022 -0.406 0.187 -1.542 1.057 RESID 42 (C): 2.612 0.003 1.251 1.336 1.798 0.316 RESID 43 (R): -0.726 0.169 -1.710 0.881 -0.276 -0.300 RESID 44 (G): 2.702 ----- 0.751 -0.221 ----- 1.494 RESID 45 (E): -2.356 -0.196 1.652 0.406 0.464 0.337 RESID 46 (A): -1.197 0.236 0.092 0.337 0.979 0.711 RESID 47 (T): -4.791 0.239 1.423 -1.593 1.572 -0.297 RESID 48 (E): 4.863 -0.485 1.990 3.634 -1.478 0.591 RESID 49 (D): -4.237 -0.150 -0.453 -1.234 -2.212 0.435 RESID 50 (N): 1.012 0.028 -2.147 -1.070 -1.577 -0.582 RESID 51 (P): ----- -0.150 1.142 -0.157 -0.632 ----- RESID 52 (L): -0.347 -0.878 -0.474 -0.205 -2.011 0.021 RESID 53 (F): 3.157 0.120 1.318 -0.680 1.302 1.319 RESID 54 (H): -1.738 0.391 ----- -1.623 -0.903 0.140 RESID 55 (P): ----- 0.010 -1.114 0.050 0.743 ----- RESID 56 (C): 4.363 0.406 0.333 -0.100 0.096 0.015 RESID 57 (K): -1.627 0.151 1.265 -0.827 1.965 -0.275 RESID 58 (C): 8.066 -0.197 0.285 6.459 4.513 0.413 RESID 59 (R): 1.445 0.569 0.796 -1.976 4.639 0.831 RESID 60 (G): 1.355 ----- 1.435 0.810 ----- 0.350 RESID 61 (S): ----- -0.074 -0.275 -0.243 -0.382 ----- RESID 62 (I): -2.126 0.413 -0.763 0.049 1.773 -0.656 RESID 63 (K): 0.648 -0.663 -0.317 1.896 1.867 -0.503 RESID 64 (Y): -6.951 0.213 0.923 -1.642 2.557 0.861 RESID 65 (M): -1.222 0.913 1.464 0.301 0.930 0.968 RESID 66 (H): 1.980 0.073 ----- 1.273 1.638 0.323 RESID 67 (E): 0.584 -0.491 -0.091 0.039 -0.216 0.295 RESID 68 (S): -1.991 -0.014 1.676 -0.506 -1.601 0.574 RESID 69 (C): 2.369 -0.170 -0.274 0.365 3.146 -1.605 RESID 70 (L): -0.123 0.056 -0.238 0.223 -0.579 -0.217 RESID 71 (L): -0.308 -0.035 0.734 -0.364 -0.585 0.112 RESID 72 (E): 1.738 -0.033 0.007 -0.112 -0.038 0.130 RESID 73 (W): 0.627 -0.047 0.894 -0.310 -1.906 -0.062 RESID 74 (V): 4.885 -0.478 1.072 1.284 0.952 0.333 RESID 75 (A): -1.671 0.106 1.316 0.237 -0.660 0.373 RESID 76 (S): 1.530 0.007 -0.469 -0.254 -0.086 0.155 RESID 77 (K): 1.174 0.037 0.020 -0.203 -0.157 0.087 RESID 78 (N): -2.272 0.110 0.097 -0.158 -0.028 0.344 RESID 79 (I): 0.453 -0.244 -0.171 0.448 -1.093 -0.237 RESID 80 (D): -0.042 -0.025 -0.141 -1.586 -0.716 -0.096 RESID 81 (I): -1.093 -0.108 -0.259 -0.404 0.203 -0.376 RESID 82 (S): 2.633 -0.030 0.021 1.133 0.168 0.082 RESID 83 (K): 2.563 0.533 -1.015 -3.235 2.327 -0.129 RESID 84 (P): ----- -0.206 0.611 0.626 2.078 ----- RESID 85 (G): 2.651 ----- -0.225 0.870 ----- 0.852 RESID 86 (A): 1.754 -0.529 -0.287 -0.796 -0.382 -0.191 RESID 87 (D): 0.174 -0.038 0.244 0.240 0.260 0.024 RESID 88 (V): 0.293 0.192 -0.311 -1.766 2.013 0.068 RESID 89 (K): -2.099 -0.014 0.936 -0.285 -1.002 0.408 RESID 90 (C): 1.359 -0.657 1.531 1.213 2.590 -0.612 RESID 91 (D): 6.612 -0.451 -1.796 0.465 -1.026 -0.294 RESID 92 (I): 1.082 -0.137 -0.789 -0.891 -0.441 1.363 RESID 93 (C): 2.363 0.006 1.882 1.843 2.853 -0.164 RESID 94 (H): -0.821 0.398 ----- 0.076 -0.409 -1.084 RESID 95 (Y): 2.185 0.151 -0.958 0.423 1.379 0.913 RESID 96 (P): ----- 0.006 -0.745 -0.634 -0.153 ----- RESID 97 (I): -0.220 -0.140 -0.516 -0.297 1.336 -0.250 RESID 98 (Q): 1.572 -0.078 -1.208 -0.843 0.297 0.229 RESID 99 (F): 4.489 0.392 -0.448 -0.826 1.933 0.923 RESID 100 (K): 1.132 1.241 -0.052 -0.485 0.759 0.212 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 75 Average Difference: -0.596 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 85 Average Difference: -0.000 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 78 Average Difference: -0.212 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 81 Average Difference: 0.030 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 77 Average Difference: -0.389 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 75 Average Difference: -0.153 +/- 0.535 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 128.169 -0.509 RESID 20 (A): HA 4.316 4.316 4.869 -0.553 RESID 20 (A): C 177.290 177.290 176.287 1.003 RESID 20 (A): CA 52.150 52.150 51.943 0.207 RESID 20 (A): CB 19.264 19.264 19.060 0.204 RESID 20 (A): H 8.390 8.390 8.717 -0.327 RESID 21 (N): N 118.023 118.023 118.007 0.016 RESID 21 (N): HA 4.611 4.611 4.975 -0.364 RESID 21 (N): C 175.171 175.171 174.474 0.697 RESID 21 (N): CA 53.209 53.209 52.547 0.662 RESID 21 (N): CB 38.804 38.804 40.980 -2.176 RESID 21 (N): H 8.393 8.393 8.383 0.010 RESID 22 (E): N 121.629 121.629 120.051 1.578 RESID 22 (E): HA 4.254 4.254 4.354 -0.100 RESID 22 (E): C 176.534 176.534 175.923 0.611 RESID 22 (E): CA 56.771 56.771 56.786 -0.015 RESID 22 (E): CB 30.126 30.126 30.320 -0.194 RESID 22 (E): H 8.446 8.446 8.541 -0.095 RESID 23 (E): N 121.889 121.889 120.441 1.448 RESID 23 (E): HA 4.360 4.360 4.538 -0.178 RESID 23 (E): C 176.767 176.767 177.551 -0.784 RESID 23 (E): CA 56.591 56.591 56.287 0.304 RESID 23 (E): CB 30.158 30.158 30.144 0.014 RESID 23 (E): H 8.448 8.448 8.385 0.063 RESID 24 (T): N 114.661 114.661 113.254 1.407 RESID 24 (T): HA 4.319 4.319 4.236 0.083 RESID 24 (T): C 174.398 174.398 174.589 -0.191 RESID 24 (T): CA 62.010 62.010 62.149 -0.139 RESID 24 (T): CB 69.692 69.692 69.167 0.525 RESID 24 (T): H 8.142 8.142 7.704 0.438 RESID 25 (D): N 122.994 122.994 120.187 2.807 RESID 25 (D): HA 4.674 4.674 4.504 0.170 RESID 25 (D): C 176.497 176.497 175.791 0.706 RESID 25 (D): CA 54.449 54.449 54.698 -0.249 RESID 25 (D): CB 41.153 41.153 41.397 -0.244 RESID 25 (D): H 8.444 8.444 7.959 0.485 RESID 26 (T): N 114.547 114.547 112.960 1.587 RESID 26 (T): HA 4.231 4.231 4.508 -0.277 RESID 26 (T): C 174.566 174.566 173.512 1.054 RESID 26 (T): CA 62.002 62.002 61.985 0.017 RESID 26 (T): CB 69.434 69.434 69.454 -0.020 RESID 26 (T): H 8.090 8.090 8.149 -0.059 RESID 27 (A): N 126.213 126.213 125.734 0.479 RESID 27 (A): HA 4.323 4.323 4.744 -0.421 RESID 27 (A): C 177.797 177.797 176.676 1.121 RESID 27 (A): CA 52.670 52.670 52.343 0.327 RESID 27 (A): CB 19.160 19.160 21.061 -1.901 RESID 27 (A): H 8.277 8.277 7.825 0.452 RESID 28 (T): N 112.647 112.647 111.881 0.766 RESID 28 (T): HA 4.252 4.252 4.411 -0.159 RESID 28 (T): C 174.285 174.285 174.849 -0.564 RESID 28 (T): CA 61.637 61.637 61.715 -0.078 RESID 28 (T): CB 69.801 69.801 69.512 0.289 RESID 28 (T): H 7.968 7.968 8.637 -0.669 RESID 29 (F): N 121.941 121.941 121.704 0.237 RESID 29 (F): HA 4.596 4.596 4.249 0.347 RESID 29 (F): C 175.273 175.273 174.501 0.772 RESID 29 (F): CA 57.719 57.719 57.414 0.305 RESID 29 (F): CB 39.506 39.506 38.103 1.403 RESID 29 (F): H 8.170 8.170 8.111 0.059 RESID 30 (N): N 120.233 120.233 120.419 -0.186 RESID 30 (N): HA 4.648 4.648 4.574 0.074 RESID 30 (N): C 174.482 174.482 173.972 0.510 RESID 30 (N): CA 53.332 53.332 52.725 0.607 RESID 30 (N): CB 39.053 39.053 40.201 -1.148 RESID 30 (N): H 8.293 8.293 8.429 -0.136 RESID 31 (D): N 121.229 121.229 117.644 3.585 RESID 31 (D): HA 4.623 4.623 4.592 0.031 RESID 31 (D): C 175.789 175.789 175.386 0.403 RESID 31 (D): CA 54.089 54.089 53.337 0.752 RESID 31 (D): CB 41.187 41.187 43.305 -2.118 RESID 31 (D): H 8.321 8.321 8.438 -0.117 RESID 32 (D): N 120.919 120.919 119.823 1.096 RESID 32 (D): HA 4.571 4.571 4.506 0.065 RESID 32 (D): C 175.900 175.900 174.929 0.971 RESID 32 (D): CA 54.099 54.099 55.189 -1.090 RESID 32 (D): CB 41.220 41.220 41.141 0.079 RESID 32 (D): H 8.172 8.172 8.473 -0.301 RESID 33 (A): N 125.636 125.636 120.681 4.955 RESID 33 (A): HA 4.312 4.312 4.791 -0.479 RESID 33 (A): C 175.273 175.273 175.261 0.012 RESID 33 (A): CA 50.244 50.244 50.313 -0.069 RESID 33 (A): CB 17.832 17.832 19.357 -1.525 RESID 33 (A): H 8.305 8.305 7.524 0.781 RESID 34 (P): HA 4.401 4.401 4.403 -0.002 RESID 34 (P): C 177.252 177.252 176.630 0.622 RESID 34 (P): CA 62.260 62.260 62.847 -0.587 RESID 34 (P): CB 32.131 32.131 32.228 -0.097 RESID 35 (S): N 116.284 116.284 114.106 2.178 RESID 35 (S): HA 4.182 4.182 4.520 -0.338 RESID 35 (S): C 175.934 175.934 174.346 1.588 RESID 35 (S): CA 59.585 59.585 58.564 1.021 RESID 35 (S): CB 62.799 62.799 63.511 -0.712 RESID 35 (S): H 8.452 8.452 8.355 0.097 RESID 36 (G): N 113.257 113.257 109.255 4.002 RESID 36 (G): C 173.991 173.991 172.824 1.167 RESID 36 (G): CA 44.949 44.949 45.508 -0.559 RESID 36 (G): H 8.801 8.801 7.852 0.949 RESID 37 (A): N 122.946 122.946 124.738 -1.792 RESID 37 (A): HA 4.159 4.159 4.470 -0.311 RESID 37 (A): C 176.558 176.558 175.901 0.657 RESID 37 (A): CA 52.459 52.459 51.385 1.074 RESID 37 (A): CB 19.578 19.578 19.011 0.567 RESID 37 (A): H 7.470 7.470 7.705 -0.235 RESID 38 (T): N 108.158 108.158 112.911 -4.753 RESID 38 (T): HA 4.553 4.553 4.599 -0.046 RESID 38 (T): C 172.739 172.739 173.654 -0.915 RESID 38 (T): CA 58.579 58.579 59.865 -1.286 RESID 38 (T): CB 73.418 73.418 71.101 2.317 RESID 38 (T): H 8.120 8.120 7.987 0.133 RESID 39 (C): N 121.920 121.920 123.856 -1.936 RESID 39 (C): HA 3.854 3.854 4.186 -0.332 RESID 39 (C): C 177.830 177.830 176.706 1.124 RESID 39 (C): CA 57.700 57.700 59.332 -1.632 RESID 39 (C): CB 31.651 31.651 28.895 2.756 RESID 39 (C): H 8.402 8.402 8.310 0.092 RESID 40 (R): N 128.436 128.436 128.612 -0.176 RESID 40 (R): HA 4.279 4.279 4.133 0.146 RESID 40 (R): C 175.168 175.168 176.148 -0.980 RESID 40 (R): CA 57.889 57.889 57.912 -0.023 RESID 40 (R): CB 30.305 30.305 29.574 0.731 RESID 40 (R): H 9.295 9.295 8.504 0.791 RESID 41 (I): N 122.242 122.242 118.015 4.227 RESID 41 (I): HA 4.136 4.136 4.094 0.042 RESID 41 (I): C 176.481 176.481 176.884 -0.403 RESID 41 (I): CA 63.060 63.060 62.750 0.310 RESID 41 (I): CB 38.254 38.254 39.848 -1.594 RESID 41 (I): H 8.815 8.815 7.552 1.263 RESID 42 (C): N 117.531 117.531 114.799 2.732 RESID 42 (C): HA 4.935 4.935 4.941 -0.006 RESID 42 (C): C 176.274 176.274 175.418 0.856 RESID 42 (C): CA 58.852 58.852 57.431 1.421 RESID 42 (C): CB 31.660 31.660 30.220 1.440 RESID 42 (C): H 8.106 8.106 7.819 0.287 RESID 43 (R): N 117.857 117.857 119.659 -1.802 RESID 43 (R): HA 4.221 4.221 4.095 0.126 RESID 43 (R): C 174.812 174.812 175.895 -1.083 RESID 43 (R): CA 57.538 57.538 56.865 0.673 RESID 43 (R): CB 26.652 26.652 27.218 -0.566 RESID 43 (R): H 8.136 8.136 8.407 -0.271 RESID 44 (G): N 109.745 109.745 106.774 2.971 RESID 44 (G): C 173.989 173.989 173.426 0.563 RESID 44 (G): CA 43.553 43.553 44.100 -0.547 RESID 44 (G): H 9.141 9.141 7.771 1.370 RESID 45 (E): N 118.809 118.809 123.236 -4.427 RESID 45 (E): HA 4.589 4.589 4.548 0.041 RESID 45 (E): C 178.579 178.579 177.371 1.208 RESID 45 (E): CA 55.749 55.749 56.428 -0.679 RESID 45 (E): CB 31.996 31.996 30.800 1.196 RESID 45 (E): H 8.590 8.590 8.658 -0.068 RESID 46 (A): N 124.112 124.112 124.525 -0.413 RESID 46 (A): HA 4.531 4.531 4.362 0.169 RESID 46 (A): C 177.412 177.412 177.136 0.276 RESID 46 (A): CA 53.084 53.084 52.770 0.313 RESID 46 (A): CB 20.001 20.001 19.311 0.690 RESID 46 (A): H 9.026 9.026 8.172 0.854 RESID 47 (T): N 111.787 111.787 114.246 -2.459 RESID 47 (T): HA 4.680 4.680 4.673 0.007 RESID 47 (T): C 176.338 176.338 175.364 0.974 RESID 47 (T): CA 59.810 59.810 60.614 -0.804 RESID 47 (T): CB 71.694 71.694 71.468 0.226 RESID 47 (T): H 7.804 7.804 7.970 -0.166 RESID 48 (E): N 121.604 121.604 121.605 -0.001 RESID 48 (E): HA 3.926 3.926 4.196 -0.270 RESID 48 (E): C 177.281 177.281 175.797 1.484 RESID 48 (E): CA 59.692 59.692 58.253 1.439 RESID 48 (E): CB 29.355 29.355 29.045 0.310 RESID 48 (E): H 9.009 9.009 8.888 0.121 RESID 49 (D): N 113.640 113.640 118.338 -4.698 RESID 49 (D): HA 4.649 4.649 4.665 -0.016 RESID 49 (D): C 174.999 174.999 175.599 -0.600 RESID 49 (D): CA 53.704 53.704 54.420 -0.716 RESID 49 (D): CB 41.168 41.168 42.566 -1.398 RESID 49 (D): H 8.075 8.075 7.644 0.431 RESID 50 (N): N 119.280 119.280 117.652 1.628 RESID 50 (N): HA 5.226 5.226 5.107 0.119 RESID 50 (N): C 171.070 171.070 173.010 -1.940 RESID 50 (N): CA 50.175 50.175 51.182 -1.007 RESID 50 (N): CB 38.211 38.211 39.089 -0.878 RESID 50 (N): H 7.641 7.641 7.728 -0.087 RESID 51 (P): HA 4.598 4.598 4.480 0.118 RESID 51 (P): C 176.849 176.849 175.972 0.877 RESID 51 (P): CA 62.527 62.527 63.227 -0.700 RESID 51 (P): CB 32.930 32.930 32.597 0.333 RESID 52 (L): N 116.653 116.653 118.624 -1.971 RESID 52 (L): HA 4.583 4.583 4.977 -0.394 RESID 52 (L): C 176.268 176.268 176.914 -0.646 RESID 52 (L): CA 53.319 53.319 54.023 -0.704 RESID 52 (L): CB 43.616 43.616 44.029 -0.413 RESID 52 (L): H 8.229 8.229 8.095 0.134 RESID 53 (F): N 120.436 120.436 118.604 1.832 RESID 53 (F): HA 5.033 5.033 4.714 0.319 RESID 53 (F): C 174.355 174.355 173.198 1.157 RESID 53 (F): CA 56.115 56.115 55.922 0.193 RESID 53 (F): CB 41.775 41.775 41.213 0.562 RESID 53 (F): H 8.923 8.923 7.920 1.003 RESID 54 (H): N 117.573 117.573 117.332 0.241 RESID 54 (H): HA 5.625 5.625 5.099 0.526 RESID 54 (H): CA 50.628 50.628 52.253 -1.625 RESID 54 (H): CB 29.486 29.486 29.943 -0.457 RESID 54 (H): H 9.032 9.032 8.084 0.948 RESID 55 (P): HA 4.594 4.594 4.703 -0.109 RESID 55 (P): C 174.796 174.796 176.284 -1.488 RESID 55 (P): CA 63.614 63.614 64.355 -0.741 RESID 55 (P): CB 33.489 33.489 32.892 0.597 RESID 56 (C): N 119.946 119.946 114.055 5.891 RESID 56 (C): HA 5.086 5.086 4.914 0.172 RESID 56 (C): C 173.692 173.692 174.162 -0.470 RESID 56 (C): CA 57.675 57.675 56.614 1.061 RESID 56 (C): CB 31.064 31.064 31.036 0.028 RESID 56 (C): H 8.001 8.001 7.660 0.341 RESID 57 (K): N 120.022 120.022 119.380 0.642 RESID 57 (K): HA 4.421 4.421 3.835 0.586 RESID 57 (K): C 177.379 177.379 177.100 0.279 RESID 57 (K): CA 54.715 54.715 57.498 -2.783 RESID 57 (K): CB 32.032 32.032 31.754 0.278 RESID 57 (K): H 8.129 8.129 8.292 -0.163 RESID 58 (C): N 125.382 125.382 115.434 9.948 RESID 58 (C): HA 3.975 3.975 4.083 -0.108 RESID 58 (C): C 174.748 174.748 174.137 0.611 RESID 58 (C): CA 64.683 64.683 59.711 4.973 RESID 58 (C): CB 30.719 30.719 25.843 4.876 RESID 58 (C): H 8.527 8.527 7.818 0.709 RESID 59 (R): N 118.835 118.835 119.346 -0.511 RESID 59 (R): HA 4.397 4.397 3.760 0.637 RESID 59 (R): C 176.564 176.564 175.914 0.650 RESID 59 (R): CA 54.013 54.013 56.833 -2.820 RESID 59 (R): CB 33.554 33.554 28.398 5.156 RESID 59 (R): H 8.180 8.180 7.609 0.571 RESID 60 (G): N 108.153 108.153 106.797 1.356 RESID 60 (G): C 176.734 176.734 173.235 3.499 RESID 60 (G): CA 46.212 46.212 44.642 1.570 RESID 60 (G): H 8.617 8.617 7.558 1.059 RESID 61 (S): HA 4.324 4.324 4.513 -0.189 RESID 61 (S): C 176.156 176.156 174.263 1.893 RESID 61 (S): CA 60.664 60.664 59.629 1.035 RESID 61 (S): CB 62.866 62.866 62.504 0.362 RESID 62 (I): N 114.512 114.512 113.174 1.338 RESID 62 (I): HA 4.530 4.530 4.492 0.038 RESID 62 (I): C 173.973 173.973 175.604 -1.631 RESID 62 (I): CA 60.596 60.596 60.343 0.253 RESID 62 (I): CB 37.616 37.616 39.254 -1.638 RESID 62 (I): H 7.270 7.270 7.768 -0.498 RESID 63 (K): N 119.938 119.938 120.836 -0.898 RESID 63 (K): HA 3.497 3.497 4.001 -0.504 RESID 63 (K): C 175.475 175.475 176.033 -0.558 RESID 63 (K): CA 57.972 57.972 58.153 -0.181 RESID 63 (K): CB 34.642 34.642 32.902 1.740 RESID 63 (K): H 6.897 6.897 7.692 -0.795 RESID 64 (Y): N 113.838 113.838 119.015 -5.177 RESID 64 (Y): HA 5.445 5.445 4.914 0.531 RESID 64 (Y): C 176.068 176.068 175.038 1.030 RESID 64 (Y): CA 57.164 57.164 59.132 -1.968 RESID 64 (Y): CB 42.188 42.188 38.804 3.384 RESID 64 (Y): H 8.300 8.300 7.663 0.637 RESID 65 (M): N 115.571 115.571 118.095 -2.524 RESID 65 (M): HA 5.389 5.389 4.544 0.845 RESID 65 (M): C 175.847 175.847 174.501 1.346 RESID 65 (M): CA 54.978 54.978 54.612 0.366 RESID 65 (M): CB 38.759 38.759 37.600 1.159 RESID 65 (M): H 9.058 9.058 8.123 0.935 RESID 66 (H): N 122.384 122.384 120.936 1.448 RESID 66 (H): HA 5.197 5.197 4.937 0.260 RESID 66 (H): CA 57.260 57.260 56.252 1.008 RESID 66 (H): CB 32.631 32.631 30.983 1.648 RESID 66 (H): H 8.815 8.815 8.552 0.263 RESID 67 (E): N 124.765 124.765 123.304 1.461 RESID 67 (E): HA 3.835 3.835 4.290 -0.455 RESID 67 (E): C 178.256 178.256 178.579 -0.323 RESID 67 (E): CA 60.618 60.618 60.343 0.275 RESID 67 (E): CB 29.700 29.700 29.880 -0.180 RESID 67 (E): H 9.641 9.641 8.802 0.839 RESID 68 (S): N 113.370 113.370 115.881 -2.511 RESID 68 (S): HA 4.152 4.152 4.140 0.012 RESID 68 (S): C 178.002 178.002 176.513 1.489 RESID 68 (S): CA 61.362 61.362 61.966 -0.604 RESID 68 (S): CB 61.452 61.452 63.149 -1.697 RESID 68 (S): H 8.955 8.955 7.968 0.987 RESID 69 (C): N 122.727 122.727 120.022 2.705 RESID 69 (C): HA 4.160 4.160 4.366 -0.206 RESID 69 (C): C 177.115 177.115 177.073 0.042 RESID 69 (C): CA 63.019 63.019 62.744 0.275 RESID 69 (C): CB 29.086 29.086 26.064 3.022 RESID 69 (C): H 6.920 6.920 8.384 -1.464 RESID 70 (L): N 122.241 122.241 122.349 -0.108 RESID 70 (L): HA 4.347 4.347 4.195 0.152 RESID 70 (L): C 178.544 178.544 178.446 0.098 RESID 70 (L): CA 58.577 58.577 58.470 0.107 RESID 70 (L): CB 41.451 41.451 41.901 -0.450 RESID 70 (L): H 8.262 8.262 8.413 -0.151 RESID 71 (L): N 119.025 119.025 117.961 1.064 RESID 71 (L): HA 4.122 4.122 4.045 0.077 RESID 71 (L): C 180.508 180.508 179.366 1.142 RESID 71 (L): CA 58.220 58.220 58.489 -0.269 RESID 71 (L): CB 40.824 40.824 41.423 -0.599 RESID 71 (L): H 8.462 8.462 8.143 0.319 RESID 72 (E): N 120.884 120.884 118.919 1.965 RESID 72 (E): HA 4.173 4.173 4.206 -0.033 RESID 72 (E): C 179.009 179.009 178.802 0.207 RESID 72 (E): CA 59.167 59.167 58.837 0.330 RESID 72 (E): CB 29.528 29.528 29.530 -0.003 RESID 72 (E): H 8.180 8.180 7.501 0.679 RESID 73 (W): N 123.815 123.815 123.004 0.811 RESID 73 (W): HA 4.375 4.375 4.361 0.014 RESID 73 (W): C 179.478 179.478 178.747 0.731 RESID 73 (W): CA 61.361 61.361 61.749 -0.389 RESID 73 (W): CB 27.913 27.913 29.823 -1.910 RESID 73 (W): H 8.402 8.402 8.325 0.077 RESID 74 (V): N 119.873 119.873 115.284 4.589 RESID 74 (V): HA 3.060 3.060 3.600 -0.540 RESID 74 (V): C 178.383 178.383 177.418 0.965 RESID 74 (V): CA 66.676 66.676 65.845 0.831 RESID 74 (V): CB 31.652 31.652 31.311 0.341 RESID 74 (V): H 8.941 8.941 8.534 0.407 RESID 75 (A): N 121.564 121.564 122.367 -0.803 RESID 75 (A): HA 4.236 4.236 4.348 -0.112 RESID 75 (A): C 181.503 181.503 179.967 1.536 RESID 75 (A): CA 54.882 54.882 54.378 0.504 RESID 75 (A): CB 17.722 17.722 18.088 -0.366 RESID 75 (A): H 7.948 7.948 7.564 0.384 RESID 76 (S): N 115.689 115.689 113.261 2.428 RESID 76 (S): HA 4.300 4.300 4.232 0.068 RESID 76 (S): C 174.997 174.997 175.571 -0.574 RESID 76 (S): CA 60.689 60.689 60.712 -0.023 RESID 76 (S): CB 62.845 62.845 63.011 -0.166 RESID 76 (S): H 8.033 8.033 7.941 0.092 RESID 77 (K): N 120.718 120.718 119.845 0.873 RESID 77 (K): HA 4.196 4.196 4.156 0.040 RESID 77 (K): C 175.996 175.996 176.183 -0.187 RESID 77 (K): CA 55.087 55.087 55.180 -0.093 RESID 77 (K): CB 31.598 31.598 31.553 0.045 RESID 77 (K): H 7.275 7.275 7.249 0.026 RESID 78 (N): N 115.506 115.506 115.287 0.219 RESID 78 (N): HA 4.347 4.347 4.260 0.087 RESID 78 (N): C 174.093 174.093 174.030 0.063 RESID 78 (N): CA 54.062 54.062 54.641 -0.578 RESID 78 (N): CB 37.094 37.094 37.238 -0.144 RESID 78 (N): H 8.044 8.044 7.942 0.102 RESID 79 (I): N 118.216 118.216 120.146 -1.930 RESID 79 (I): HA 4.032 4.032 4.250 -0.218 RESID 79 (I): C 174.860 174.860 174.737 0.123 RESID 79 (I): CA 60.386 60.386 60.313 0.073 RESID 79 (I): CB 39.354 39.354 39.121 0.233 RESID 79 (I): H 7.235 7.235 7.311 -0.076 RESID 80 (D): N 125.623 125.623 127.404 -1.781 RESID 80 (D): HA 4.661 4.661 4.803 -0.142 RESID 80 (D): C 176.862 176.862 177.134 -0.272 RESID 80 (D): CA 52.630 52.630 52.171 0.459 RESID 80 (D): CB 40.613 40.613 41.352 -0.739 RESID 80 (D): H 8.397 8.397 8.769 -0.372 RESID 81 (I): N 120.855 120.855 122.924 -2.069 RESID 81 (I): HA 4.086 4.086 3.783 0.303 RESID 81 (I): C 175.942 175.942 176.047 -0.105 RESID 81 (I): CA 61.676 61.676 62.510 -0.834 RESID 81 (I): CB 38.026 38.026 36.873 1.153 RESID 81 (I): H 8.107 8.107 8.416 -0.309 RESID 82 (S): N 117.630 117.630 115.053 2.577 RESID 82 (S): HA 4.296 4.296 4.307 -0.011 RESID 82 (S): C 174.374 174.374 175.123 -0.749 RESID 82 (S): CA 59.630 59.630 59.573 0.057 RESID 82 (S): CB 63.682 63.682 63.459 0.223 RESID 82 (S): H 8.487 8.487 8.363 0.124 RESID 83 (K): N 123.270 123.270 121.797 1.473 RESID 83 (K): HA 4.642 4.642 4.627 0.015 RESID 83 (K): C 174.067 174.067 175.221 -1.154 RESID 83 (K): CA 53.418 53.418 53.163 0.255 RESID 83 (K): CB 32.686 32.686 32.447 0.239 RESID 83 (K): H 7.303 7.303 7.467 -0.164 RESID 84 (P): HA 4.364 4.364 4.551 -0.187 RESID 84 (P): C 177.882 177.882 177.328 0.554 RESID 84 (P): CA 63.404 63.404 63.633 -0.229 RESID 84 (P): CB 31.851 31.851 31.640 0.211 RESID 85 (G): N 110.824 110.824 107.759 3.065 RESID 85 (G): C 174.369 174.369 174.387 -0.018 RESID 85 (G): CA 45.423 45.423 44.433 0.990 RESID 85 (G): H 8.734 8.734 8.277 0.457 RESID 86 (A): N 123.451 123.451 123.901 -0.450 RESID 86 (A): HA 4.196 4.196 4.233 -0.037 RESID 86 (A): C 176.903 176.903 176.585 0.318 RESID 86 (A): CA 52.738 52.738 52.455 0.283 RESID 86 (A): CB 19.474 19.474 19.520 -0.046 RESID 86 (A): H 7.758 7.758 7.403 0.355 RESID 87 (D): N 121.067 121.067 123.076 -2.009 RESID 87 (D): HA 4.673 4.673 4.733 -0.060 RESID 87 (D): C 175.099 175.099 175.159 -0.060 RESID 87 (D): CA 53.589 53.589 53.742 -0.153 RESID 87 (D): CB 41.569 41.569 41.292 0.277 RESID 87 (D): H 8.337 8.337 8.543 -0.206 RESID 88 (V): N 122.712 122.712 120.554 2.158 RESID 88 (V): HA 4.143 4.143 4.158 -0.015 RESID 88 (V): C 174.514 174.514 175.011 -0.497 RESID 88 (V): CA 61.651 61.651 63.099 -1.448 RESID 88 (V): CB 32.922 32.922 31.746 1.176 RESID 88 (V): H 8.540 8.540 8.133 0.407 RESID 89 (K): N 125.461 125.461 127.619 -2.158 RESID 89 (K): HA 4.776 4.776 4.638 0.138 RESID 89 (K): C 175.938 175.938 175.143 0.795 RESID 89 (K): CA 54.478 54.478 54.842 -0.364 RESID 89 (K): CB 34.941 34.941 35.529 -0.588 RESID 89 (K): H 8.462 8.462 8.239 0.223 RESID 90 (C): N 124.380 124.380 123.682 0.698 RESID 90 (C): HA 4.183 4.183 4.856 -0.673 RESID 90 (C): C 177.351 177.351 175.653 1.698 RESID 90 (C): CA 60.039 60.039 59.694 0.345 RESID 90 (C): CB 31.778 31.778 29.449 2.329 RESID 90 (C): H 8.317 8.317 8.745 -0.428 RESID 91 (D): N 128.191 128.191 122.525 5.666 RESID 91 (D): HA 4.424 4.424 4.892 -0.468 RESID 91 (D): C 174.681 174.681 176.684 -2.003 RESID 91 (D): CA 56.060 56.060 55.149 0.911 RESID 91 (D): CB 40.807 40.807 41.145 -0.338 RESID 91 (D): H 8.561 8.561 8.960 -0.399 RESID 92 (I): N 122.766 122.766 120.725 2.041 RESID 92 (I): HA 3.879 3.879 4.186 -0.307 RESID 92 (I): C 176.680 176.680 177.280 -0.600 RESID 92 (I): CA 63.083 63.083 63.051 0.032 RESID 92 (I): CB 38.183 38.183 39.325 -1.142 RESID 92 (I): H 9.424 9.424 8.013 1.411 RESID 93 (C): N 117.960 117.960 115.709 2.251 RESID 93 (C): HA 4.622 4.622 4.827 -0.205 RESID 93 (C): C 176.641 176.641 175.540 1.101 RESID 93 (C): CA 58.994 58.994 58.170 0.824 RESID 93 (C): CB 30.841 30.841 28.047 2.794 RESID 93 (C): H 8.272 8.272 8.426 -0.154 RESID 94 (H): N 114.083 114.083 116.845 -2.762 RESID 94 (H): HA 4.642 4.642 4.339 0.303 RESID 94 (H): CA 56.845 56.845 57.018 -0.173 RESID 94 (H): CB 26.048 26.048 27.816 -1.768 RESID 94 (H): H 7.147 7.147 8.388 -1.241 RESID 95 (Y): N 122.437 122.437 119.568 2.869 RESID 95 (Y): HA 4.848 4.848 4.616 0.232 RESID 95 (Y): C 173.495 173.495 174.246 -0.751 RESID 95 (Y): CA 57.345 57.345 56.105 1.240 RESID 95 (Y): CB 39.716 39.716 38.120 1.596 RESID 95 (Y): H 8.587 8.587 7.640 0.947 RESID 96 (P): HA 4.568 4.568 4.311 0.257 RESID 96 (P): C 175.398 175.398 176.007 -0.609 RESID 96 (P): CA 62.599 62.599 63.496 -0.897 RESID 96 (P): CB 31.939 31.939 31.915 0.024 RESID 97 (I): N 123.907 123.907 123.907 0.000 RESID 97 (I): HA 4.004 4.004 4.364 -0.360 RESID 97 (I): C 175.667 175.667 175.124 0.543 RESID 97 (I): CA 60.285 60.285 59.892 0.393 RESID 97 (I): CB 38.237 38.237 37.430 0.807 RESID 97 (I): H 8.293 8.293 8.417 -0.124 RESID 98 (Q): N 127.110 127.110 126.931 0.179 RESID 98 (Q): HA 4.474 4.474 3.987 0.487 RESID 98 (Q): C 174.202 174.202 176.366 -2.164 RESID 98 (Q): CA 54.365 54.365 54.534 -0.169 RESID 98 (Q): CB 30.049 30.049 29.047 1.002 RESID 98 (Q): H 8.797 8.797 8.445 0.351 RESID 99 (F): N 121.948 121.948 121.881 0.067 RESID 99 (F): HA 4.537 4.537 4.419 0.118 RESID 99 (F): C 175.135 175.135 175.492 -0.357 RESID 99 (F): CA 57.737 57.737 58.364 -0.627 RESID 99 (F): CB 40.166 40.166 38.587 1.579 RESID 99 (F): H 8.324 8.324 8.051 0.273 RESID 100 (K): N 122.365 122.365 117.265 5.100 RESID 100 (K): HA 4.317 4.317 3.684 0.633 RESID 100 (K): C 175.645 175.645 175.699 -0.054 RESID 100 (K): CA 56.193 56.193 54.270 1.923 RESID 100 (K): CB 33.126 33.126 34.299 -1.173 RESID 100 (K): H 8.327 8.327 7.271 1.056 N HA C CA CB H RESID 21 (N): 0.016 -0.364 0.697 0.662 -2.176 0.010 RESID 22 (E): 1.578 -0.100 0.611 -0.015 -0.194 -0.095 RESID 23 (E): 1.448 -0.178 -0.784 0.304 0.014 0.063 RESID 24 (T): 1.407 0.083 -0.191 -0.139 0.525 0.438 RESID 25 (D): 2.807 0.170 0.706 -0.249 -0.244 0.485 RESID 26 (T): 1.587 -0.277 1.054 0.017 -0.020 -0.059 RESID 27 (A): 0.479 -0.421 1.121 0.327 -1.901 0.452 RESID 28 (T): 0.766 -0.159 -0.564 -0.078 0.289 -0.669 RESID 29 (F): 0.237 0.347 0.772 0.305 1.403 0.059 RESID 30 (N): -0.186 0.074 0.510 0.607 -1.148 -0.136 RESID 31 (D): 3.585 0.031 0.403 0.752 -2.118 -0.117 RESID 32 (D): 1.096 0.065 0.971 -1.090 0.079 -0.301 RESID 33 (A): 4.955 -0.479 0.012 -0.069 -1.525 0.781 RESID 34 (P): ----- -0.002 0.622 -0.587 -0.097 ----- RESID 35 (S): 2.178 -0.338 1.588 1.021 -0.712 0.097 RESID 36 (G): 4.002 ----- 1.167 -0.559 ----- 0.949 RESID 37 (A): -1.792 -0.311 0.657 1.074 0.567 -0.235 RESID 38 (T): -4.753 -0.046 -0.915 -1.286 2.317 0.133 RESID 39 (C): -1.936 -0.332 1.124 -1.632 2.756 0.092 RESID 40 (R): -0.176 0.146 -0.980 -0.023 0.731 0.791 RESID 41 (I): 4.227 0.042 -0.403 0.310 -1.594 1.263 RESID 42 (C): 2.732 -0.006 0.856 1.421 1.440 0.287 RESID 43 (R): -1.802 0.126 -1.083 0.673 -0.566 -0.271 RESID 44 (G): 2.971 ----- 0.563 -0.547 ----- 1.370 RESID 45 (E): -4.427 0.041 1.208 -0.679 1.196 -0.068 RESID 46 (A): -0.413 0.169 0.276 0.313 0.690 0.854 RESID 47 (T): -2.459 0.007 0.974 -0.804 0.226 -0.166 RESID 48 (E): -0.001 -0.270 1.484 1.439 0.310 0.121 RESID 49 (D): -4.698 -0.016 -0.600 -0.716 -1.398 0.431 RESID 50 (N): 1.628 0.119 -1.940 -1.007 -0.878 -0.087 RESID 51 (P): ----- 0.118 0.877 -0.700 0.333 ----- RESID 52 (L): -1.971 -0.394 -0.646 -0.704 -0.413 0.134 RESID 53 (F): 1.832 0.319 1.157 0.193 0.562 1.003 RESID 54 (H): 0.241 0.526 ----- -1.625 -0.457 0.948 RESID 55 (P): ----- -0.109 -1.488 -0.741 0.597 ----- RESID 56 (C): 5.891 0.172 -0.470 1.061 0.028 0.341 RESID 57 (K): 0.642 0.586 0.279 -2.783 0.278 -0.163 RESID 58 (C): 9.948 -0.108 0.611 4.973 4.876 0.709 RESID 59 (R): -0.511 0.637 0.650 -2.820 5.156 0.571 RESID 60 (G): 1.356 ----- 3.499 1.570 ----- 1.059 RESID 61 (S): ----- -0.189 1.893 1.035 0.362 ----- RESID 62 (I): 1.338 0.038 -1.631 0.253 -1.638 -0.498 RESID 63 (K): -0.898 -0.504 -0.558 -0.181 1.740 -0.795 RESID 64 (Y): -5.177 0.531 1.030 -1.968 3.384 0.637 RESID 65 (M): -2.524 0.845 1.346 0.366 1.159 0.935 RESID 66 (H): 1.448 0.260 ----- 1.008 1.648 0.263 RESID 67 (E): 1.461 -0.455 -0.323 0.275 -0.180 0.839 RESID 68 (S): -2.511 0.012 1.489 -0.604 -1.697 0.987 RESID 69 (C): 2.705 -0.206 0.042 0.275 3.022 -1.464 RESID 70 (L): -0.108 0.152 0.098 0.107 -0.450 -0.151 RESID 71 (L): 1.064 0.077 1.142 -0.269 -0.599 0.319 RESID 72 (E): 1.965 -0.033 0.207 0.330 -0.003 0.679 RESID 73 (W): 0.811 0.014 0.731 -0.389 -1.910 0.077 RESID 74 (V): 4.589 -0.540 0.965 0.831 0.341 0.407 RESID 75 (A): -0.803 -0.112 1.536 0.504 -0.366 0.384 RESID 76 (S): 2.428 0.068 -0.574 -0.023 -0.166 0.092 RESID 77 (K): 0.873 0.040 -0.187 -0.093 0.045 0.026 RESID 78 (N): 0.219 0.087 0.063 -0.578 -0.144 0.102 RESID 79 (I): -1.930 -0.218 0.123 0.073 0.233 -0.076 RESID 80 (D): -1.781 -0.142 -0.272 0.459 -0.739 -0.372 RESID 81 (I): -2.069 0.303 -0.105 -0.834 1.153 -0.309 RESID 82 (S): 2.577 -0.011 -0.749 0.057 0.223 0.124 RESID 83 (K): 1.473 0.015 -1.154 0.255 0.239 -0.164 RESID 84 (P): ----- -0.187 0.554 -0.229 0.211 ----- RESID 85 (G): 3.065 ----- -0.018 0.990 ----- 0.457 RESID 86 (A): -0.450 -0.037 0.318 0.283 -0.046 0.355 RESID 87 (D): -2.009 -0.060 -0.060 -0.153 0.277 -0.206 RESID 88 (V): 2.158 -0.015 -0.497 -1.448 1.176 0.407 RESID 89 (K): -2.158 0.138 0.795 -0.364 -0.588 0.223 RESID 90 (C): 0.698 -0.673 1.698 0.345 2.329 -0.428 RESID 91 (D): 5.666 -0.468 -2.003 0.911 -0.338 -0.399 RESID 92 (I): 2.041 -0.307 -0.600 0.032 -1.142 1.411 RESID 93 (C): 2.251 -0.205 1.101 0.824 2.794 -0.154 RESID 94 (H): -2.762 0.303 ----- -0.173 -1.768 -1.241 RESID 95 (Y): 2.869 0.232 -0.751 1.240 1.596 0.947 RESID 96 (P): ----- 0.257 -0.609 -0.897 0.024 ----- RESID 97 (I): 0.000 -0.360 0.543 0.393 0.807 -0.124 RESID 98 (Q): 0.179 0.487 -2.164 -0.169 1.002 0.351 RESID 99 (F): 0.067 0.118 -0.357 -0.627 1.579 0.273 RESID 100 (K): 5.100 0.633 -0.054 1.923 -1.173 1.056 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 75 Average Difference: -0.718 +/- 2.636 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 85 Average Difference: 0.012 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 78 Average Difference: -0.236 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 81 Average Difference: -0.026 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 77 Average Difference: -0.280 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 75 Average Difference: -0.210 +/- 0.556 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 125.876 1.784 RESID 20 (A): HA 4.316 4.316 4.443 -0.127 RESID 20 (A): C 177.290 177.290 176.818 0.472 RESID 20 (A): CA 52.150 52.150 51.789 0.361 RESID 20 (A): CB 19.264 19.264 19.234 0.030 RESID 20 (A): H 8.390 8.390 8.225 0.165 RESID 21 (N): N 118.023 118.023 117.395 0.628 RESID 21 (N): HA 4.611 4.611 4.771 -0.160 RESID 21 (N): C 175.171 175.171 175.131 0.040 RESID 21 (N): CA 53.209 53.209 53.252 -0.043 RESID 21 (N): CB 38.804 38.804 39.243 -0.439 RESID 21 (N): H 8.393 8.393 9.067 -0.674 RESID 22 (E): N 121.629 121.629 121.562 0.067 RESID 22 (E): HA 4.254 4.254 4.460 -0.206 RESID 22 (E): C 176.534 176.534 175.544 0.990 RESID 22 (E): CA 56.771 56.771 56.181 0.590 RESID 22 (E): CB 30.126 30.126 30.479 -0.353 RESID 22 (E): H 8.446 8.446 8.256 0.190 RESID 23 (E): N 121.889 121.889 120.885 1.004 RESID 23 (E): HA 4.360 4.360 4.559 -0.199 RESID 23 (E): C 176.767 176.767 175.486 1.281 RESID 23 (E): CA 56.591 56.591 55.835 0.756 RESID 23 (E): CB 30.158 30.158 31.242 -1.084 RESID 23 (E): H 8.448 8.448 8.538 -0.090 RESID 24 (T): N 114.661 114.661 115.430 -0.769 RESID 24 (T): HA 4.319 4.319 4.467 -0.148 RESID 24 (T): C 174.398 174.398 173.247 1.151 RESID 24 (T): CA 62.010 62.010 61.829 0.181 RESID 24 (T): CB 69.692 69.692 69.896 -0.204 RESID 24 (T): H 8.142 8.142 8.414 -0.272 RESID 25 (D): N 122.994 122.994 121.541 1.453 RESID 25 (D): HA 4.674 4.674 4.737 -0.063 RESID 25 (D): C 176.497 176.497 175.386 1.111 RESID 25 (D): CA 54.449 54.449 55.182 -0.733 RESID 25 (D): CB 41.153 41.153 41.309 -0.155 RESID 25 (D): H 8.444 8.444 8.239 0.205 RESID 26 (T): N 114.547 114.547 118.727 -4.180 RESID 26 (T): HA 4.231 4.231 4.484 -0.253 RESID 26 (T): C 174.566 174.566 173.516 1.050 RESID 26 (T): CA 62.002 62.002 61.270 0.731 RESID 26 (T): CB 69.434 69.434 70.144 -0.710 RESID 26 (T): H 8.090 8.090 8.064 0.026 RESID 27 (A): N 126.213 126.213 126.464 -0.251 RESID 27 (A): HA 4.323 4.323 4.471 -0.148 RESID 27 (A): C 177.797 177.797 177.377 0.420 RESID 27 (A): CA 52.670 52.670 51.809 0.861 RESID 27 (A): CB 19.160 19.160 19.296 -0.136 RESID 27 (A): H 8.277 8.277 8.366 -0.089 RESID 28 (T): N 112.647 112.647 112.235 0.412 RESID 28 (T): HA 4.252 4.252 4.640 -0.388 RESID 28 (T): C 174.285 174.285 173.163 1.122 RESID 28 (T): CA 61.637 61.637 62.205 -0.568 RESID 28 (T): CB 69.801 69.801 69.775 0.026 RESID 28 (T): H 7.968 7.968 8.119 -0.151 RESID 29 (F): N 121.941 121.941 122.422 -0.481 RESID 29 (F): HA 4.596 4.596 4.831 -0.235 RESID 29 (F): C 175.273 175.273 174.055 1.218 RESID 29 (F): CA 57.719 57.719 57.408 0.311 RESID 29 (F): CB 39.506 39.506 40.180 -0.674 RESID 29 (F): H 8.170 8.170 7.871 0.299 RESID 30 (N): N 120.233 120.233 119.803 0.430 RESID 30 (N): HA 4.648 4.648 4.772 -0.124 RESID 30 (N): C 174.482 174.482 173.556 0.926 RESID 30 (N): CA 53.332 53.332 52.867 0.465 RESID 30 (N): CB 39.053 39.053 38.910 0.143 RESID 30 (N): H 8.293 8.293 8.498 -0.205 RESID 31 (D): N 121.229 121.229 120.206 1.023 RESID 31 (D): HA 4.623 4.623 4.740 -0.117 RESID 31 (D): C 175.789 175.789 176.515 -0.726 RESID 31 (D): CA 54.089 54.089 54.072 0.017 RESID 31 (D): CB 41.187 41.187 43.657 -2.470 RESID 31 (D): H 8.321 8.321 8.191 0.130 RESID 32 (D): N 120.919 120.919 126.176 -5.257 RESID 32 (D): HA 4.571 4.571 4.619 -0.048 RESID 32 (D): C 175.900 175.900 174.996 0.904 RESID 32 (D): CA 54.099 54.099 53.785 0.314 RESID 32 (D): CB 41.220 41.220 40.334 0.887 RESID 32 (D): H 8.172 8.172 8.821 -0.649 RESID 33 (A): N 125.636 125.636 121.745 3.891 RESID 33 (A): HA 4.312 4.312 4.860 -0.548 RESID 33 (A): C 175.273 175.273 175.062 0.211 RESID 33 (A): CA 50.244 50.244 50.922 -0.678 RESID 33 (A): CB 17.832 17.832 19.100 -1.268 RESID 33 (A): H 8.305 8.305 7.524 0.781 RESID 34 (P): HA 4.401 4.401 4.137 0.264 RESID 34 (P): C 177.252 177.252 176.848 0.404 RESID 34 (P): CA 62.260 62.260 62.418 -0.158 RESID 34 (P): CB 32.131 32.131 32.114 0.017 RESID 35 (S): N 116.284 116.284 116.030 0.254 RESID 35 (S): HA 4.182 4.182 4.379 -0.197 RESID 35 (S): C 175.934 175.934 174.642 1.292 RESID 35 (S): CA 59.585 59.585 58.516 1.069 RESID 35 (S): CB 62.799 62.799 63.410 -0.611 RESID 35 (S): H 8.452 8.452 8.250 0.202 RESID 36 (G): N 113.257 113.257 109.145 4.112 RESID 36 (G): C 173.991 173.991 173.255 0.736 RESID 36 (G): CA 44.949 44.949 45.171 -0.222 RESID 36 (G): H 8.801 8.801 7.623 1.178 RESID 37 (A): N 122.946 122.946 122.817 0.129 RESID 37 (A): HA 4.159 4.159 4.205 -0.046 RESID 37 (A): C 176.558 176.558 176.046 0.512 RESID 37 (A): CA 52.459 52.459 52.186 0.273 RESID 37 (A): CB 19.578 19.578 19.026 0.552 RESID 37 (A): H 7.470 7.470 7.941 -0.471 RESID 38 (T): N 108.158 108.158 108.333 -0.175 RESID 38 (T): HA 4.553 4.553 4.690 -0.137 RESID 38 (T): C 172.739 172.739 173.841 -1.102 RESID 38 (T): CA 58.579 58.579 59.252 -0.673 RESID 38 (T): CB 73.418 73.418 71.384 2.034 RESID 38 (T): H 8.120 8.120 7.916 0.204 RESID 39 (C): N 121.920 121.920 122.088 -0.168 RESID 39 (C): HA 3.854 3.854 4.293 -0.439 RESID 39 (C): C 177.830 177.830 176.389 1.441 RESID 39 (C): CA 57.700 57.700 58.826 -1.126 RESID 39 (C): CB 31.651 31.651 28.356 3.295 RESID 39 (C): H 8.402 8.402 8.511 -0.109 RESID 40 (R): N 128.436 128.436 128.826 -0.390 RESID 40 (R): HA 4.279 4.279 4.197 0.082 RESID 40 (R): C 175.168 175.168 176.276 -1.108 RESID 40 (R): CA 57.889 57.889 58.069 -0.180 RESID 40 (R): CB 30.305 30.305 29.828 0.477 RESID 40 (R): H 9.295 9.295 8.796 0.499 RESID 41 (I): N 122.242 122.242 117.546 4.696 RESID 41 (I): HA 4.136 4.136 4.227 -0.091 RESID 41 (I): C 176.481 176.481 176.035 0.446 RESID 41 (I): CA 63.060 63.060 63.073 -0.013 RESID 41 (I): CB 38.254 38.254 40.307 -2.053 RESID 41 (I): H 8.815 8.815 7.614 1.201 RESID 42 (C): N 117.531 117.531 113.475 4.056 RESID 42 (C): HA 4.935 4.935 4.865 0.070 RESID 42 (C): C 176.274 176.274 174.911 1.363 RESID 42 (C): CA 58.852 58.852 56.852 2.000 RESID 42 (C): CB 31.660 31.660 28.567 3.093 RESID 42 (C): H 8.106 8.106 7.689 0.417 RESID 43 (R): N 117.857 117.857 118.946 -1.089 RESID 43 (R): HA 4.221 4.221 4.039 0.182 RESID 43 (R): C 174.812 174.812 175.852 -1.040 RESID 43 (R): CA 57.538 57.538 56.988 0.550 RESID 43 (R): CB 26.652 26.652 27.476 -0.824 RESID 43 (R): H 8.136 8.136 8.237 -0.101 RESID 44 (G): N 109.745 109.745 105.707 4.038 RESID 44 (G): C 173.989 173.989 173.485 0.504 RESID 44 (G): CA 43.553 43.553 44.022 -0.468 RESID 44 (G): H 9.141 9.141 7.815 1.326 RESID 45 (E): N 118.809 118.809 123.105 -4.296 RESID 45 (E): HA 4.589 4.589 4.797 -0.208 RESID 45 (E): C 178.579 178.579 177.643 0.936 RESID 45 (E): CA 55.749 55.749 56.011 -0.262 RESID 45 (E): CB 31.996 31.996 30.917 1.079 RESID 45 (E): H 8.590 8.590 8.642 -0.052 RESID 46 (A): N 124.112 124.112 125.382 -1.270 RESID 46 (A): HA 4.531 4.531 4.548 -0.017 RESID 46 (A): C 177.412 177.412 177.590 -0.178 RESID 46 (A): CA 53.084 53.084 53.041 0.043 RESID 46 (A): CB 20.001 20.001 19.177 0.824 RESID 46 (A): H 9.026 9.026 8.193 0.833 RESID 47 (T): N 111.787 111.787 116.011 -4.224 RESID 47 (T): HA 4.680 4.680 4.615 0.065 RESID 47 (T): C 176.338 176.338 175.331 1.007 RESID 47 (T): CA 59.810 59.810 60.944 -1.134 RESID 47 (T): CB 71.694 71.694 70.413 1.281 RESID 47 (T): H 7.804 7.804 8.493 -0.689 RESID 48 (E): N 121.604 121.604 118.306 3.298 RESID 48 (E): HA 3.926 3.926 4.438 -0.512 RESID 48 (E): C 177.281 177.281 176.495 0.786 RESID 48 (E): CA 59.692 59.692 57.455 2.237 RESID 48 (E): CB 29.355 29.355 30.465 -1.110 RESID 48 (E): H 9.009 9.009 8.594 0.415 RESID 49 (D): N 113.640 113.640 119.701 -6.061 RESID 49 (D): HA 4.649 4.649 4.732 -0.083 RESID 49 (D): C 174.999 174.999 175.969 -0.970 RESID 49 (D): CA 53.704 53.704 54.325 -0.622 RESID 49 (D): CB 41.168 41.168 42.786 -1.618 RESID 49 (D): H 8.075 8.075 7.831 0.244 RESID 50 (N): N 119.280 119.280 117.447 1.833 RESID 50 (N): HA 5.226 5.226 5.241 -0.015 RESID 50 (N): C 171.070 171.070 173.921 -2.851 RESID 50 (N): CA 50.175 50.175 51.449 -1.274 RESID 50 (N): CB 38.211 38.211 39.643 -1.432 RESID 50 (N): H 7.641 7.641 8.294 -0.653 RESID 51 (P): HA 4.598 4.598 4.675 -0.077 RESID 51 (P): C 176.849 176.849 176.381 0.468 RESID 51 (P): CA 62.527 62.527 62.935 -0.408 RESID 51 (P): CB 32.930 32.930 32.223 0.707 RESID 52 (L): N 116.653 116.653 116.426 0.227 RESID 52 (L): HA 4.583 4.583 4.224 0.359 RESID 52 (L): C 176.268 176.268 176.004 0.264 RESID 52 (L): CA 53.319 53.319 55.641 -2.322 RESID 52 (L): CB 43.616 43.616 41.683 1.933 RESID 52 (L): H 8.229 8.229 7.599 0.630 RESID 53 (F): N 120.436 120.436 118.873 1.563 RESID 53 (F): HA 5.033 5.033 4.822 0.211 RESID 53 (F): C 174.355 174.355 172.592 1.763 RESID 53 (F): CA 56.115 56.115 55.527 0.588 RESID 53 (F): CB 41.775 41.775 41.410 0.365 RESID 53 (F): H 8.923 8.923 8.286 0.637 RESID 54 (H): N 117.573 117.573 115.915 1.658 RESID 54 (H): HA 5.625 5.625 4.945 0.680 RESID 54 (H): CA 50.628 50.628 51.447 -0.819 RESID 54 (H): CB 29.486 29.486 28.862 0.624 RESID 54 (H): H 9.032 9.032 7.787 1.245 RESID 55 (P): HA 4.594 4.594 4.762 -0.168 RESID 55 (P): C 174.796 174.796 176.225 -1.429 RESID 55 (P): CA 63.614 63.614 63.729 -0.115 RESID 55 (P): CB 33.489 33.489 32.381 1.108 RESID 56 (C): N 119.946 119.946 115.949 3.997 RESID 56 (C): HA 5.086 5.086 4.711 0.375 RESID 56 (C): C 173.692 173.692 173.330 0.362 RESID 56 (C): CA 57.675 57.675 56.549 1.126 RESID 56 (C): CB 31.064 31.064 31.094 -0.030 RESID 56 (C): H 8.001 8.001 7.917 0.084 RESID 57 (K): N 120.022 120.022 121.553 -1.531 RESID 57 (K): HA 4.421 4.421 4.283 0.138 RESID 57 (K): C 177.379 177.379 176.089 1.290 RESID 57 (K): CA 54.715 54.715 54.674 0.041 RESID 57 (K): CB 32.032 32.032 30.846 1.186 RESID 57 (K): H 8.129 8.129 8.420 -0.291 RESID 58 (C): N 125.382 125.382 117.820 7.562 RESID 58 (C): HA 3.975 3.975 4.151 -0.176 RESID 58 (C): C 174.748 174.748 175.213 -0.465 RESID 58 (C): CA 64.683 64.683 58.762 5.921 RESID 58 (C): CB 30.719 30.719 26.958 3.761 RESID 58 (C): H 8.527 8.527 8.017 0.510 RESID 59 (R): N 118.835 118.835 119.235 -0.400 RESID 59 (R): HA 4.397 4.397 3.780 0.618 RESID 59 (R): C 176.564 176.564 175.712 0.852 RESID 59 (R): CA 54.013 54.013 56.745 -2.732 RESID 59 (R): CB 33.554 33.554 28.913 4.641 RESID 59 (R): H 8.180 8.180 7.900 0.280 RESID 60 (G): N 108.153 108.153 108.540 -0.387 RESID 60 (G): C 176.734 176.734 173.948 2.786 RESID 60 (G): CA 46.212 46.212 44.636 1.576 RESID 60 (G): H 8.617 8.617 7.702 0.915 RESID 61 (S): HA 4.324 4.324 4.492 -0.168 RESID 61 (S): C 176.156 176.156 174.510 1.646 RESID 61 (S): CA 60.664 60.664 60.643 0.021 RESID 61 (S): CB 62.866 62.866 62.925 -0.059 RESID 62 (I): N 114.512 114.512 112.898 1.614 RESID 62 (I): HA 4.530 4.530 4.439 0.091 RESID 62 (I): C 173.973 173.973 174.724 -0.751 RESID 62 (I): CA 60.596 60.596 59.229 1.367 RESID 62 (I): CB 37.616 37.616 36.697 0.919 RESID 62 (I): H 7.270 7.270 7.657 -0.387 RESID 63 (K): N 119.938 119.938 122.214 -2.276 RESID 63 (K): HA 3.497 3.497 4.053 -0.556 RESID 63 (K): C 175.475 175.475 175.313 0.162 RESID 63 (K): CA 57.972 57.972 57.653 0.319 RESID 63 (K): CB 34.642 34.642 32.823 1.819 RESID 63 (K): H 6.897 6.897 7.856 -0.959 RESID 64 (Y): N 113.838 113.838 118.478 -4.640 RESID 64 (Y): HA 5.445 5.445 5.229 0.216 RESID 64 (Y): C 176.068 176.068 174.961 1.107 RESID 64 (Y): CA 57.164 57.164 57.850 -0.686 RESID 64 (Y): CB 42.188 42.188 39.853 2.335 RESID 64 (Y): H 8.300 8.300 7.644 0.656 RESID 65 (M): N 115.571 115.571 117.135 -1.564 RESID 65 (M): HA 5.389 5.389 4.590 0.799 RESID 65 (M): C 175.847 175.847 174.474 1.373 RESID 65 (M): CA 54.978 54.978 54.782 0.196 RESID 65 (M): CB 38.759 38.759 37.781 0.978 RESID 65 (M): H 9.058 9.058 8.212 0.846 RESID 66 (H): N 122.384 122.384 120.673 1.711 RESID 66 (H): HA 5.197 5.197 4.710 0.487 RESID 66 (H): CA 57.260 57.260 56.382 0.878 RESID 66 (H): CB 32.631 32.631 30.541 2.090 RESID 66 (H): H 8.815 8.815 8.719 0.096 RESID 67 (E): N 124.765 124.765 124.782 -0.017 RESID 67 (E): HA 3.835 3.835 4.183 -0.348 RESID 67 (E): C 178.256 178.256 178.620 -0.364 RESID 67 (E): CA 60.618 60.618 60.203 0.415 RESID 67 (E): CB 29.700 29.700 29.769 -0.069 RESID 67 (E): H 9.641 9.641 8.803 0.838 RESID 68 (S): N 113.370 113.370 115.583 -2.213 RESID 68 (S): HA 4.152 4.152 4.240 -0.088 RESID 68 (S): C 178.002 178.002 176.970 1.032 RESID 68 (S): CA 61.362 61.362 61.900 -0.538 RESID 68 (S): CB 61.452 61.452 62.629 -1.177 RESID 68 (S): H 8.955 8.955 8.113 0.842 RESID 69 (C): N 122.727 122.727 120.087 2.640 RESID 69 (C): HA 4.160 4.160 4.379 -0.219 RESID 69 (C): C 177.115 177.115 177.206 -0.091 RESID 69 (C): CA 63.019 63.019 62.893 0.126 RESID 69 (C): CB 29.086 29.086 26.295 2.791 RESID 69 (C): H 6.920 6.920 8.321 -1.401 RESID 70 (L): N 122.241 122.241 122.430 -0.189 RESID 70 (L): HA 4.347 4.347 4.222 0.125 RESID 70 (L): C 178.544 178.544 178.589 -0.045 RESID 70 (L): CA 58.577 58.577 58.427 0.150 RESID 70 (L): CB 41.451 41.451 41.928 -0.477 RESID 70 (L): H 8.262 8.262 8.335 -0.073 RESID 71 (L): N 119.025 119.025 117.328 1.697 RESID 71 (L): HA 4.122 4.122 4.338 -0.216 RESID 71 (L): C 180.508 180.508 177.512 2.996 RESID 71 (L): CA 58.220 58.220 57.805 0.415 RESID 71 (L): CB 40.824 40.824 41.951 -1.127 RESID 71 (L): H 8.462 8.462 8.413 0.049 RESID 72 (E): N 120.884 120.884 116.823 4.061 RESID 72 (E): HA 4.173 4.173 4.401 -0.228 RESID 72 (E): C 179.009 179.009 178.322 0.687 RESID 72 (E): CA 59.167 59.167 58.133 1.034 RESID 72 (E): CB 29.528 29.528 30.045 -0.517 RESID 72 (E): H 8.180 8.180 7.470 0.710 RESID 73 (W): N 123.815 123.815 123.521 0.294 RESID 73 (W): HA 4.375 4.375 4.408 -0.033 RESID 73 (W): C 179.478 179.478 178.615 0.863 RESID 73 (W): CA 61.361 61.361 61.799 -0.438 RESID 73 (W): CB 27.913 27.913 29.754 -1.841 RESID 73 (W): H 8.402 8.402 8.406 -0.004 RESID 74 (V): N 119.873 119.873 116.137 3.736 RESID 74 (V): HA 3.060 3.060 3.495 -0.435 RESID 74 (V): C 178.383 178.383 177.346 1.037 RESID 74 (V): CA 66.676 66.676 65.828 0.848 RESID 74 (V): CB 31.652 31.652 30.556 1.095 RESID 74 (V): H 8.941 8.941 8.373 0.568 RESID 75 (A): N 121.564 121.564 122.233 -0.669 RESID 75 (A): HA 4.236 4.236 4.534 -0.298 RESID 75 (A): C 181.503 181.503 180.071 1.432 RESID 75 (A): CA 54.882 54.882 53.710 1.172 RESID 75 (A): CB 17.722 17.722 18.704 -0.982 RESID 75 (A): H 7.948 7.948 8.280 -0.332 RESID 76 (S): N 115.689 115.689 114.235 1.454 RESID 76 (S): HA 4.300 4.300 4.253 0.047 RESID 76 (S): C 174.997 174.997 176.173 -1.176 RESID 76 (S): CA 60.689 60.689 60.591 0.098 RESID 76 (S): CB 62.845 62.845 63.179 -0.334 RESID 76 (S): H 8.033 8.033 7.802 0.231 RESID 77 (K): N 120.718 120.718 119.503 1.215 RESID 77 (K): HA 4.196 4.196 4.090 0.106 RESID 77 (K): C 175.996 175.996 175.970 0.026 RESID 77 (K): CA 55.087 55.087 55.659 -0.572 RESID 77 (K): CB 31.598 31.598 31.540 0.058 RESID 77 (K): H 7.275 7.275 7.605 -0.330 RESID 78 (N): N 115.506 115.506 114.056 1.450 RESID 78 (N): HA 4.347 4.347 4.249 0.098 RESID 78 (N): C 174.093 174.093 174.336 -0.243 RESID 78 (N): CA 54.062 54.062 54.646 -0.584 RESID 78 (N): CB 37.094 37.094 37.185 -0.091 RESID 78 (N): H 8.044 8.044 7.832 0.212 RESID 79 (I): N 118.216 118.216 118.840 -0.624 RESID 79 (I): HA 4.032 4.032 4.281 -0.249 RESID 79 (I): C 174.860 174.860 174.625 0.235 RESID 79 (I): CA 60.386 60.386 60.633 -0.247 RESID 79 (I): CB 39.354 39.354 39.174 0.180 RESID 79 (I): H 7.235 7.235 7.307 -0.072 RESID 80 (D): N 125.623 125.623 123.717 1.906 RESID 80 (D): HA 4.661 4.661 4.881 -0.220 RESID 80 (D): C 176.862 176.862 176.644 0.218 RESID 80 (D): CA 52.630 52.630 52.442 0.188 RESID 80 (D): CB 40.613 40.613 42.794 -2.181 RESID 80 (D): H 8.397 8.397 8.594 -0.197 RESID 81 (I): N 120.855 120.855 122.833 -1.978 RESID 81 (I): HA 4.086 4.086 4.078 0.008 RESID 81 (I): C 175.942 175.942 175.897 0.045 RESID 81 (I): CA 61.676 61.676 62.330 -0.654 RESID 81 (I): CB 38.026 38.026 36.669 1.357 RESID 81 (I): H 8.107 8.107 8.671 -0.564 RESID 82 (S): N 117.630 117.630 115.356 2.274 RESID 82 (S): HA 4.296 4.296 4.411 -0.115 RESID 82 (S): C 174.374 174.374 174.380 -0.006 RESID 82 (S): CA 59.630 59.630 59.179 0.451 RESID 82 (S): CB 63.682 63.682 63.961 -0.279 RESID 82 (S): H 8.487 8.487 8.390 0.097 RESID 83 (K): N 123.270 123.270 121.378 1.892 RESID 83 (K): HA 4.642 4.642 4.757 -0.115 RESID 83 (K): C 174.067 174.067 174.801 -0.734 RESID 83 (K): CA 53.418 53.418 53.096 0.322 RESID 83 (K): CB 32.686 32.686 33.415 -0.729 RESID 83 (K): H 7.303 7.303 7.465 -0.162 RESID 84 (P): HA 4.364 4.364 4.598 -0.234 RESID 84 (P): C 177.882 177.882 176.925 0.957 RESID 84 (P): CA 63.404 63.404 63.385 0.020 RESID 84 (P): CB 31.851 31.851 31.322 0.529 RESID 85 (G): N 110.824 110.824 108.899 1.925 RESID 85 (G): C 174.369 174.369 174.500 -0.131 RESID 85 (G): CA 45.423 45.423 44.377 1.046 RESID 85 (G): H 8.734 8.734 8.318 0.416 RESID 86 (A): N 123.451 123.451 123.212 0.239 RESID 86 (A): HA 4.196 4.196 4.299 -0.103 RESID 86 (A): C 176.903 176.903 176.734 0.169 RESID 86 (A): CA 52.738 52.738 53.110 -0.372 RESID 86 (A): CB 19.474 19.474 19.644 -0.170 RESID 86 (A): H 7.758 7.758 7.321 0.437 RESID 87 (D): N 121.067 121.067 121.187 -0.120 RESID 87 (D): HA 4.673 4.673 4.595 0.078 RESID 87 (D): C 175.099 175.099 175.713 -0.614 RESID 87 (D): CA 53.589 53.589 53.838 -0.249 RESID 87 (D): CB 41.569 41.569 41.028 0.541 RESID 87 (D): H 8.337 8.337 8.220 0.117 RESID 88 (V): N 122.712 122.712 122.265 0.447 RESID 88 (V): HA 4.143 4.143 3.975 0.168 RESID 88 (V): C 174.514 174.514 174.217 0.297 RESID 88 (V): CA 61.651 61.651 63.267 -1.616 RESID 88 (V): CB 32.922 32.922 30.852 2.070 RESID 88 (V): H 8.540 8.540 8.112 0.428 RESID 89 (K): N 125.461 125.461 126.983 -1.522 RESID 89 (K): HA 4.776 4.776 4.883 -0.107 RESID 89 (K): C 175.938 175.938 175.219 0.719 RESID 89 (K): CA 54.478 54.478 54.759 -0.281 RESID 89 (K): CB 34.941 34.941 35.888 -0.947 RESID 89 (K): H 8.462 8.462 7.780 0.682 RESID 90 (C): N 124.380 124.380 123.882 0.498 RESID 90 (C): HA 4.183 4.183 4.758 -0.575 RESID 90 (C): C 177.351 177.351 175.817 1.534 RESID 90 (C): CA 60.039 60.039 59.536 0.503 RESID 90 (C): CB 31.778 31.778 28.858 2.920 RESID 90 (C): H 8.317 8.317 8.776 -0.459 RESID 91 (D): N 128.191 128.191 120.751 7.440 RESID 91 (D): HA 4.424 4.424 4.694 -0.270 RESID 91 (D): C 174.681 174.681 175.885 -1.204 RESID 91 (D): CA 56.060 56.060 54.821 1.239 RESID 91 (D): CB 40.807 40.807 41.604 -0.797 RESID 91 (D): H 8.561 8.561 8.708 -0.147 RESID 92 (I): N 122.766 122.766 119.684 3.082 RESID 92 (I): HA 3.879 3.879 3.931 -0.052 RESID 92 (I): C 176.680 176.680 176.801 -0.121 RESID 92 (I): CA 63.083 63.083 63.877 -0.794 RESID 92 (I): CB 38.183 38.183 38.767 -0.584 RESID 92 (I): H 9.424 9.424 7.615 1.809 RESID 93 (C): N 117.960 117.960 115.077 2.883 RESID 93 (C): HA 4.622 4.622 4.565 0.057 RESID 93 (C): C 176.641 176.641 175.000 1.641 RESID 93 (C): CA 58.994 58.994 57.096 1.898 RESID 93 (C): CB 30.841 30.841 27.861 2.980 RESID 93 (C): H 8.272 8.272 8.163 0.109 RESID 94 (H): N 114.083 114.083 115.519 -1.436 RESID 94 (H): HA 4.642 4.642 4.318 0.324 RESID 94 (H): CA 56.845 56.845 57.362 -0.517 RESID 94 (H): CB 26.048 26.048 26.767 -0.719 RESID 94 (H): H 7.147 7.147 8.262 -1.115 RESID 95 (Y): N 122.437 122.437 120.505 1.932 RESID 95 (Y): HA 4.848 4.848 4.617 0.231 RESID 95 (Y): C 173.495 173.495 174.349 -0.854 RESID 95 (Y): CA 57.345 57.345 57.151 0.194 RESID 95 (Y): CB 39.716 39.716 38.119 1.597 RESID 95 (Y): H 8.587 8.587 7.680 0.907 RESID 96 (P): HA 4.568 4.568 4.535 0.033 RESID 96 (P): C 175.398 175.398 176.193 -0.795 RESID 96 (P): CA 62.599 62.599 63.218 -0.619 RESID 96 (P): CB 31.939 31.939 32.026 -0.087 RESID 97 (I): N 123.907 123.907 123.059 0.848 RESID 97 (I): HA 4.004 4.004 4.331 -0.327 RESID 97 (I): C 175.667 175.667 175.630 0.037 RESID 97 (I): CA 60.285 60.285 60.011 0.274 RESID 97 (I): CB 38.237 38.237 37.993 0.244 RESID 97 (I): H 8.293 8.293 8.366 -0.073 RESID 98 (Q): N 127.110 127.110 124.756 2.354 RESID 98 (Q): HA 4.474 4.474 4.563 -0.089 RESID 98 (Q): C 174.202 174.202 176.008 -1.806 RESID 98 (Q): CA 54.365 54.365 54.022 0.343 RESID 98 (Q): CB 30.049 30.049 31.512 -1.463 RESID 98 (Q): H 8.797 8.797 8.347 0.450 RESID 99 (F): N 121.948 121.948 125.401 -3.453 RESID 99 (F): HA 4.537 4.537 4.598 -0.061 RESID 99 (F): C 175.135 175.135 175.599 -0.464 RESID 99 (F): CA 57.737 57.737 58.412 -0.675 RESID 99 (F): CB 40.166 40.166 37.892 2.274 RESID 99 (F): H 8.324 8.324 8.862 -0.538 RESID 100 (K): N 122.365 122.365 119.155 3.210 RESID 100 (K): HA 4.317 4.317 4.518 -0.201 RESID 100 (K): C 175.645 175.645 175.792 -0.147 RESID 100 (K): CA 56.193 56.193 55.047 1.146 RESID 100 (K): CB 33.126 33.126 35.264 -2.139 RESID 100 (K): H 8.327 8.327 7.785 0.542 N HA C CA CB H RESID 21 (N): 0.628 -0.160 0.040 -0.043 -0.439 -0.674 RESID 22 (E): 0.067 -0.206 0.990 0.590 -0.353 0.190 RESID 23 (E): 1.004 -0.199 1.281 0.756 -1.084 -0.090 RESID 24 (T): -0.769 -0.148 1.151 0.181 -0.204 -0.272 RESID 25 (D): 1.453 -0.063 1.111 -0.733 -0.155 0.205 RESID 26 (T): -4.180 -0.253 1.050 0.731 -0.710 0.026 RESID 27 (A): -0.251 -0.148 0.420 0.861 -0.136 -0.089 RESID 28 (T): 0.412 -0.388 1.122 -0.568 0.026 -0.151 RESID 29 (F): -0.481 -0.235 1.218 0.311 -0.674 0.299 RESID 30 (N): 0.430 -0.124 0.926 0.465 0.143 -0.205 RESID 31 (D): 1.023 -0.117 -0.726 0.017 -2.470 0.130 RESID 32 (D): -5.257 -0.048 0.904 0.314 0.887 -0.649 RESID 33 (A): 3.891 -0.548 0.211 -0.678 -1.268 0.781 RESID 34 (P): ----- 0.264 0.404 -0.158 0.017 ----- RESID 35 (S): 0.254 -0.197 1.292 1.069 -0.611 0.202 RESID 36 (G): 4.112 ----- 0.736 -0.222 ----- 1.178 RESID 37 (A): 0.129 -0.046 0.512 0.273 0.552 -0.471 RESID 38 (T): -0.175 -0.137 -1.102 -0.673 2.034 0.204 RESID 39 (C): -0.168 -0.439 1.441 -1.126 3.295 -0.109 RESID 40 (R): -0.390 0.082 -1.108 -0.180 0.477 0.499 RESID 41 (I): 4.696 -0.091 0.446 -0.013 -2.053 1.201 RESID 42 (C): 4.056 0.070 1.363 2.000 3.093 0.417 RESID 43 (R): -1.089 0.182 -1.040 0.550 -0.824 -0.101 RESID 44 (G): 4.038 ----- 0.504 -0.468 ----- 1.326 RESID 45 (E): -4.296 -0.208 0.936 -0.262 1.079 -0.052 RESID 46 (A): -1.270 -0.017 -0.178 0.043 0.824 0.833 RESID 47 (T): -4.224 0.065 1.007 -1.134 1.281 -0.689 RESID 48 (E): 3.298 -0.512 0.786 2.237 -1.110 0.415 RESID 49 (D): -6.061 -0.083 -0.970 -0.622 -1.618 0.244 RESID 50 (N): 1.833 -0.015 -2.851 -1.274 -1.432 -0.653 RESID 51 (P): ----- -0.077 0.468 -0.408 0.707 ----- RESID 52 (L): 0.227 0.359 0.264 -2.322 1.933 0.630 RESID 53 (F): 1.563 0.211 1.763 0.588 0.365 0.637 RESID 54 (H): 1.658 0.680 ----- -0.819 0.624 1.245 RESID 55 (P): ----- -0.168 -1.429 -0.115 1.108 ----- RESID 56 (C): 3.997 0.375 0.362 1.126 -0.030 0.084 RESID 57 (K): -1.531 0.138 1.290 0.041 1.186 -0.291 RESID 58 (C): 7.562 -0.176 -0.465 5.921 3.761 0.510 RESID 59 (R): -0.400 0.618 0.852 -2.732 4.641 0.280 RESID 60 (G): -0.387 ----- 2.786 1.576 ----- 0.915 RESID 61 (S): ----- -0.168 1.646 0.021 -0.059 ----- RESID 62 (I): 1.614 0.091 -0.751 1.367 0.919 -0.387 RESID 63 (K): -2.276 -0.556 0.162 0.319 1.819 -0.959 RESID 64 (Y): -4.640 0.216 1.107 -0.686 2.335 0.656 RESID 65 (M): -1.564 0.799 1.373 0.196 0.978 0.846 RESID 66 (H): 1.711 0.487 ----- 0.878 2.090 0.096 RESID 67 (E): -0.017 -0.348 -0.364 0.415 -0.069 0.838 RESID 68 (S): -2.213 -0.088 1.032 -0.538 -1.177 0.842 RESID 69 (C): 2.640 -0.219 -0.091 0.126 2.791 -1.401 RESID 70 (L): -0.189 0.125 -0.045 0.150 -0.477 -0.073 RESID 71 (L): 1.697 -0.216 2.996 0.415 -1.127 0.049 RESID 72 (E): 4.061 -0.228 0.687 1.034 -0.517 0.710 RESID 73 (W): 0.294 -0.033 0.863 -0.438 -1.841 -0.004 RESID 74 (V): 3.736 -0.435 1.037 0.848 1.095 0.568 RESID 75 (A): -0.669 -0.298 1.432 1.172 -0.982 -0.332 RESID 76 (S): 1.454 0.047 -1.176 0.098 -0.334 0.231 RESID 77 (K): 1.215 0.106 0.026 -0.572 0.058 -0.330 RESID 78 (N): 1.450 0.098 -0.243 -0.584 -0.091 0.212 RESID 79 (I): -0.624 -0.249 0.235 -0.247 0.180 -0.072 RESID 80 (D): 1.906 -0.220 0.218 0.188 -2.181 -0.197 RESID 81 (I): -1.978 0.008 0.045 -0.654 1.357 -0.564 RESID 82 (S): 2.274 -0.115 -0.006 0.451 -0.279 0.097 RESID 83 (K): 1.892 -0.115 -0.734 0.322 -0.729 -0.162 RESID 84 (P): ----- -0.234 0.957 0.020 0.529 ----- RESID 85 (G): 1.925 ----- -0.131 1.046 ----- 0.416 RESID 86 (A): 0.239 -0.103 0.169 -0.372 -0.170 0.437 RESID 87 (D): -0.120 0.078 -0.614 -0.249 0.541 0.117 RESID 88 (V): 0.447 0.168 0.297 -1.616 2.070 0.428 RESID 89 (K): -1.522 -0.107 0.719 -0.281 -0.947 0.682 RESID 90 (C): 0.498 -0.575 1.534 0.503 2.920 -0.459 RESID 91 (D): 7.440 -0.270 -1.204 1.239 -0.797 -0.147 RESID 92 (I): 3.082 -0.052 -0.121 -0.794 -0.584 1.809 RESID 93 (C): 2.883 0.057 1.641 1.898 2.980 0.109 RESID 94 (H): -1.436 0.324 ----- -0.517 -0.719 -1.115 RESID 95 (Y): 1.932 0.231 -0.854 0.194 1.597 0.907 RESID 96 (P): ----- 0.033 -0.795 -0.619 -0.087 ----- RESID 97 (I): 0.848 -0.327 0.037 0.274 0.244 -0.073 RESID 98 (Q): 2.354 -0.089 -1.806 0.343 -1.463 0.450 RESID 99 (F): -3.453 -0.061 -0.464 -0.675 2.274 -0.538 RESID 100 (K): 3.210 -0.201 -0.147 1.146 -2.139 0.542 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 75 Average Difference: -0.630 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 85 Average Difference: 0.056 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 78 Average Difference: -0.345 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 81 Average Difference: -0.139 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 77 Average Difference: -0.297 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 75 Average Difference: -0.165 +/- 0.583 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 129.200 -1.540 RESID 20 (A): HA 4.316 4.316 4.500 -0.184 RESID 20 (A): C 177.290 177.290 176.668 0.622 RESID 20 (A): CA 52.150 52.150 51.729 0.421 RESID 20 (A): CB 19.264 19.264 19.456 -0.192 RESID 20 (A): H 8.390 8.390 8.697 -0.307 RESID 21 (N): N 118.023 118.023 116.363 1.660 RESID 21 (N): HA 4.611 4.611 4.836 -0.225 RESID 21 (N): C 175.171 175.171 174.376 0.795 RESID 21 (N): CA 53.209 53.209 53.170 0.039 RESID 21 (N): CB 38.804 38.804 40.027 -1.223 RESID 21 (N): H 8.393 8.393 8.736 -0.343 RESID 22 (E): N 121.629 121.629 119.039 2.590 RESID 22 (E): HA 4.254 4.254 4.584 -0.330 RESID 22 (E): C 176.534 176.534 174.557 1.977 RESID 22 (E): CA 56.771 56.771 56.220 0.551 RESID 22 (E): CB 30.126 30.126 31.786 -1.660 RESID 22 (E): H 8.446 8.446 7.716 0.730 RESID 23 (E): N 121.889 121.889 120.300 1.589 RESID 23 (E): HA 4.360 4.360 4.447 -0.087 RESID 23 (E): C 176.767 176.767 175.526 1.241 RESID 23 (E): CA 56.591 56.591 56.719 -0.129 RESID 23 (E): CB 30.158 30.158 29.996 0.162 RESID 23 (E): H 8.448 8.448 8.627 -0.179 RESID 24 (T): N 114.661 114.661 111.171 3.490 RESID 24 (T): HA 4.319 4.319 4.572 -0.253 RESID 24 (T): C 174.398 174.398 175.015 -0.617 RESID 24 (T): CA 62.010 62.010 61.342 0.668 RESID 24 (T): CB 69.692 69.692 69.283 0.409 RESID 24 (T): H 8.142 8.142 7.754 0.388 RESID 25 (D): N 122.994 122.994 121.263 1.731 RESID 25 (D): HA 4.674 4.674 4.531 0.143 RESID 25 (D): C 176.497 176.497 176.182 0.315 RESID 25 (D): CA 54.449 54.449 54.750 -0.301 RESID 25 (D): CB 41.153 41.153 41.623 -0.470 RESID 25 (D): H 8.444 8.444 8.084 0.360 RESID 26 (T): N 114.547 114.547 114.841 -0.294 RESID 26 (T): HA 4.231 4.231 4.860 -0.629 RESID 26 (T): C 174.566 174.566 172.845 1.721 RESID 26 (T): CA 62.002 62.002 61.830 0.172 RESID 26 (T): CB 69.434 69.434 70.880 -1.446 RESID 26 (T): H 8.090 8.090 8.339 -0.249 RESID 27 (A): N 126.213 126.213 126.106 0.107 RESID 27 (A): HA 4.323 4.323 4.491 -0.168 RESID 27 (A): C 177.797 177.797 174.991 2.806 RESID 27 (A): CA 52.670 52.670 52.217 0.453 RESID 27 (A): CB 19.160 19.160 20.691 -1.530 RESID 27 (A): H 8.277 8.277 8.201 0.076 RESID 28 (T): N 112.647 112.647 114.163 -1.516 RESID 28 (T): HA 4.252 4.252 4.470 -0.218 RESID 28 (T): C 174.285 174.285 173.054 1.231 RESID 28 (T): CA 61.637 61.637 61.829 -0.192 RESID 28 (T): CB 69.801 69.801 69.671 0.130 RESID 28 (T): H 7.968 7.968 7.556 0.412 RESID 29 (F): N 121.941 121.941 122.437 -0.496 RESID 29 (F): HA 4.596 4.596 4.820 -0.224 RESID 29 (F): C 175.273 175.273 175.193 0.080 RESID 29 (F): CA 57.719 57.719 57.855 -0.136 RESID 29 (F): CB 39.506 39.506 41.143 -1.637 RESID 29 (F): H 8.170 8.170 8.372 -0.202 RESID 30 (N): N 120.233 120.233 120.378 -0.145 RESID 30 (N): HA 4.648 4.648 4.818 -0.170 RESID 30 (N): C 174.482 174.482 173.066 1.416 RESID 30 (N): CA 53.332 53.332 53.925 -0.593 RESID 30 (N): CB 39.053 39.053 40.801 -1.748 RESID 30 (N): H 8.293 8.293 8.384 -0.091 RESID 31 (D): N 121.229 121.229 120.897 0.332 RESID 31 (D): HA 4.623 4.623 4.670 -0.047 RESID 31 (D): C 175.789 175.789 175.477 0.312 RESID 31 (D): CA 54.089 54.089 53.803 0.286 RESID 31 (D): CB 41.187 41.187 42.280 -1.093 RESID 31 (D): H 8.321 8.321 8.248 0.073 RESID 32 (D): N 120.919 120.919 119.928 0.991 RESID 32 (D): HA 4.571 4.571 4.593 -0.022 RESID 32 (D): C 175.900 175.900 175.304 0.596 RESID 32 (D): CA 54.099 54.099 55.120 -1.021 RESID 32 (D): CB 41.220 41.220 41.232 -0.012 RESID 32 (D): H 8.172 8.172 8.399 -0.227 RESID 33 (A): N 125.636 125.636 119.636 6.000 RESID 33 (A): HA 4.312 4.312 4.686 -0.374 RESID 33 (A): C 175.273 175.273 174.802 0.471 RESID 33 (A): CA 50.244 50.244 49.876 0.368 RESID 33 (A): CB 17.832 17.832 20.489 -2.657 RESID 33 (A): H 8.305 8.305 7.444 0.861 RESID 34 (P): HA 4.401 4.401 4.382 0.019 RESID 34 (P): C 177.252 177.252 178.284 -1.032 RESID 34 (P): CA 62.260 62.260 62.477 -0.218 RESID 34 (P): CB 32.131 32.131 32.410 -0.279 RESID 35 (S): N 116.284 116.284 117.985 -1.701 RESID 35 (S): HA 4.182 4.182 4.132 0.050 RESID 35 (S): C 175.934 175.934 175.307 0.627 RESID 35 (S): CA 59.585 59.585 59.881 -0.296 RESID 35 (S): CB 62.799 62.799 63.149 -0.350 RESID 35 (S): H 8.452 8.452 8.743 -0.291 RESID 36 (G): N 113.257 113.257 108.032 5.225 RESID 36 (G): C 173.991 173.991 172.722 1.269 RESID 36 (G): CA 44.949 44.949 44.508 0.441 RESID 36 (G): H 8.801 8.801 7.919 0.882 RESID 37 (A): N 122.946 122.946 125.170 -2.224 RESID 37 (A): HA 4.159 4.159 4.363 -0.204 RESID 37 (A): C 176.558 176.558 175.832 0.726 RESID 37 (A): CA 52.459 52.459 52.216 0.243 RESID 37 (A): CB 19.578 19.578 19.392 0.185 RESID 37 (A): H 7.470 7.470 7.375 0.095 RESID 38 (T): N 108.158 108.158 110.091 -1.933 RESID 38 (T): HA 4.553 4.553 4.624 -0.071 RESID 38 (T): C 172.739 172.739 173.297 -0.558 RESID 38 (T): CA 58.579 58.579 60.045 -1.466 RESID 38 (T): CB 73.418 73.418 71.412 2.006 RESID 38 (T): H 8.120 8.120 7.958 0.162 RESID 39 (C): N 121.920 121.920 123.452 -1.532 RESID 39 (C): HA 3.854 3.854 4.229 -0.375 RESID 39 (C): C 177.830 177.830 176.574 1.256 RESID 39 (C): CA 57.700 57.700 58.995 -1.295 RESID 39 (C): CB 31.651 31.651 28.620 3.031 RESID 39 (C): H 8.402 8.402 8.352 0.050 RESID 40 (R): N 128.436 128.436 128.389 0.047 RESID 40 (R): HA 4.279 4.279 4.063 0.216 RESID 40 (R): C 175.168 175.168 177.354 -2.186 RESID 40 (R): CA 57.889 57.889 58.639 -0.750 RESID 40 (R): CB 30.305 30.305 29.600 0.705 RESID 40 (R): H 9.295 9.295 8.723 0.572 RESID 41 (I): N 122.242 122.242 118.942 3.300 RESID 41 (I): HA 4.136 4.136 4.074 0.062 RESID 41 (I): C 176.481 176.481 177.072 -0.591 RESID 41 (I): CA 63.060 63.060 63.555 -0.495 RESID 41 (I): CB 38.254 38.254 39.290 -1.036 RESID 41 (I): H 8.815 8.815 7.651 1.164 RESID 42 (C): N 117.531 117.531 115.005 2.526 RESID 42 (C): HA 4.935 4.935 4.919 0.016 RESID 42 (C): C 176.274 176.274 175.253 1.021 RESID 42 (C): CA 58.852 58.852 57.610 1.242 RESID 42 (C): CB 31.660 31.660 29.771 1.889 RESID 42 (C): H 8.106 8.106 7.824 0.282 RESID 43 (R): N 117.857 117.857 118.465 -0.608 RESID 43 (R): HA 4.221 4.221 4.070 0.151 RESID 43 (R): C 174.812 174.812 175.485 -0.673 RESID 43 (R): CA 57.538 57.538 56.875 0.663 RESID 43 (R): CB 26.652 26.652 26.711 -0.059 RESID 43 (R): H 8.136 8.136 8.337 -0.201 RESID 44 (G): N 109.745 109.745 106.015 3.730 RESID 44 (G): C 173.989 173.989 173.153 0.836 RESID 44 (G): CA 43.553 43.553 43.559 -0.006 RESID 44 (G): H 9.141 9.141 7.797 1.344 RESID 45 (E): N 118.809 118.809 121.972 -3.163 RESID 45 (E): HA 4.589 4.589 4.660 -0.071 RESID 45 (E): C 178.579 178.579 177.465 1.114 RESID 45 (E): CA 55.749 55.749 56.592 -0.843 RESID 45 (E): CB 31.996 31.996 30.834 1.162 RESID 45 (E): H 8.590 8.590 8.711 -0.121 RESID 46 (A): N 124.112 124.112 124.599 -0.487 RESID 46 (A): HA 4.531 4.531 4.349 0.182 RESID 46 (A): C 177.412 177.412 177.210 0.202 RESID 46 (A): CA 53.084 53.084 52.826 0.258 RESID 46 (A): CB 20.001 20.001 19.476 0.525 RESID 46 (A): H 9.026 9.026 8.277 0.749 RESID 47 (T): N 111.787 111.787 113.126 -1.339 RESID 47 (T): HA 4.680 4.680 4.540 0.140 RESID 47 (T): C 176.338 176.338 174.453 1.885 RESID 47 (T): CA 59.810 59.810 60.564 -0.754 RESID 47 (T): CB 71.694 71.694 71.653 0.041 RESID 47 (T): H 7.804 7.804 8.013 -0.209 RESID 48 (E): N 121.604 121.604 121.793 -0.189 RESID 48 (E): HA 3.926 3.926 4.096 -0.170 RESID 48 (E): C 177.281 177.281 176.377 0.904 RESID 48 (E): CA 59.692 59.692 58.584 1.108 RESID 48 (E): CB 29.355 29.355 29.712 -0.357 RESID 48 (E): H 9.009 9.009 8.788 0.221 RESID 49 (D): N 113.640 113.640 116.616 -2.976 RESID 49 (D): HA 4.649 4.649 4.721 -0.072 RESID 49 (D): C 174.999 174.999 175.485 -0.486 RESID 49 (D): CA 53.704 53.704 54.182 -0.478 RESID 49 (D): CB 41.168 41.168 42.564 -1.396 RESID 49 (D): H 8.075 8.075 7.615 0.460 RESID 50 (N): N 119.280 119.280 117.664 1.616 RESID 50 (N): HA 5.226 5.226 5.144 0.082 RESID 50 (N): C 171.070 171.070 173.398 -2.328 RESID 50 (N): CA 50.175 50.175 50.659 -0.484 RESID 50 (N): CB 38.211 38.211 38.619 -0.408 RESID 50 (N): H 7.641 7.641 7.816 -0.175 RESID 51 (P): HA 4.598 4.598 4.425 0.173 RESID 51 (P): C 176.849 176.849 175.797 1.052 RESID 51 (P): CA 62.527 62.527 63.327 -0.800 RESID 51 (P): CB 32.930 32.930 32.550 0.381 RESID 52 (L): N 116.653 116.653 118.717 -2.064 RESID 52 (L): HA 4.583 4.583 5.073 -0.490 RESID 52 (L): C 176.268 176.268 176.953 -0.685 RESID 52 (L): CA 53.319 53.319 53.849 -0.530 RESID 52 (L): CB 43.616 43.616 44.628 -1.012 RESID 52 (L): H 8.229 8.229 8.336 -0.107 RESID 53 (F): N 120.436 120.436 117.754 2.682 RESID 53 (F): HA 5.033 5.033 5.292 -0.259 RESID 53 (F): C 174.355 174.355 173.284 1.071 RESID 53 (F): CA 56.115 56.115 55.692 0.423 RESID 53 (F): CB 41.775 41.775 41.339 0.436 RESID 53 (F): H 8.923 8.923 7.672 1.251 RESID 54 (H): N 117.573 117.573 118.373 -0.800 RESID 54 (H): HA 5.625 5.625 4.910 0.715 RESID 54 (H): CA 50.628 50.628 52.101 -1.473 RESID 54 (H): CB 29.486 29.486 30.197 -0.711 RESID 54 (H): H 9.032 9.032 8.626 0.406 RESID 55 (P): HA 4.594 4.594 4.616 -0.022 RESID 55 (P): C 174.796 174.796 175.933 -1.137 RESID 55 (P): CA 63.614 63.614 63.645 -0.031 RESID 55 (P): CB 33.489 33.489 32.548 0.941 RESID 56 (C): N 119.946 119.946 115.803 4.143 RESID 56 (C): HA 5.086 5.086 4.749 0.337 RESID 56 (C): C 173.692 173.692 173.412 0.280 RESID 56 (C): CA 57.675 57.675 57.352 0.323 RESID 56 (C): CB 31.064 31.064 30.820 0.244 RESID 56 (C): H 8.001 8.001 8.005 -0.004 RESID 57 (K): N 120.022 120.022 120.816 -0.794 RESID 57 (K): HA 4.421 4.421 4.539 -0.118 RESID 57 (K): C 177.379 177.379 176.014 1.365 RESID 57 (K): CA 54.715 54.715 54.519 0.196 RESID 57 (K): CB 32.032 32.032 31.033 0.999 RESID 57 (K): H 8.129 8.129 8.351 -0.222 RESID 58 (C): N 125.382 125.382 118.048 7.334 RESID 58 (C): HA 3.975 3.975 4.299 -0.324 RESID 58 (C): C 174.748 174.748 175.061 -0.313 RESID 58 (C): CA 64.683 64.683 58.317 6.366 RESID 58 (C): CB 30.719 30.719 26.900 3.819 RESID 58 (C): H 8.527 8.527 8.172 0.355 RESID 59 (R): N 118.835 118.835 117.541 1.294 RESID 59 (R): HA 4.397 4.397 3.776 0.621 RESID 59 (R): C 176.564 176.564 176.190 0.374 RESID 59 (R): CA 54.013 54.013 56.313 -2.300 RESID 59 (R): CB 33.554 33.554 30.589 2.965 RESID 59 (R): H 8.180 8.180 7.503 0.677 RESID 60 (G): N 108.153 108.153 106.318 1.835 RESID 60 (G): C 176.734 176.734 175.098 1.636 RESID 60 (G): CA 46.212 46.212 45.607 0.605 RESID 60 (G): H 8.617 8.617 8.292 0.325 RESID 61 (S): HA 4.324 4.324 4.490 -0.166 RESID 61 (S): C 176.156 176.156 174.877 1.279 RESID 61 (S): CA 60.664 60.664 59.985 0.679 RESID 61 (S): CB 62.866 62.866 63.150 -0.284 RESID 62 (I): N 114.512 114.512 114.741 -0.229 RESID 62 (I): HA 4.530 4.530 4.577 -0.047 RESID 62 (I): C 173.973 173.973 174.907 -0.934 RESID 62 (I): CA 60.596 60.596 59.752 0.845 RESID 62 (I): CB 37.616 37.616 37.801 -0.185 RESID 62 (I): H 7.270 7.270 7.324 -0.054 RESID 63 (K): N 119.938 119.938 120.647 -0.709 RESID 63 (K): HA 3.497 3.497 4.123 -0.626 RESID 63 (K): C 175.475 175.475 175.140 0.335 RESID 63 (K): CA 57.972 57.972 56.805 1.167 RESID 63 (K): CB 34.642 34.642 32.217 2.425 RESID 63 (K): H 6.897 6.897 7.619 -0.722 RESID 64 (Y): N 113.838 113.838 118.268 -4.430 RESID 64 (Y): HA 5.445 5.445 5.063 0.382 RESID 64 (Y): C 176.068 176.068 174.636 1.432 RESID 64 (Y): CA 57.164 57.164 58.076 -0.912 RESID 64 (Y): CB 42.188 42.188 40.486 1.702 RESID 64 (Y): H 8.300 8.300 7.340 0.960 RESID 65 (M): N 115.571 115.571 116.365 -0.794 RESID 65 (M): HA 5.389 5.389 4.514 0.875 RESID 65 (M): C 175.847 175.847 174.656 1.191 RESID 65 (M): CA 54.978 54.978 54.651 0.327 RESID 65 (M): CB 38.759 38.759 37.447 1.312 RESID 65 (M): H 9.058 9.058 8.047 1.011 RESID 66 (H): N 122.384 122.384 121.072 1.312 RESID 66 (H): HA 5.197 5.197 4.869 0.328 RESID 66 (H): CA 57.260 57.260 56.401 0.859 RESID 66 (H): CB 32.631 32.631 30.766 1.865 RESID 66 (H): H 8.815 8.815 8.646 0.169 RESID 67 (E): N 124.765 124.765 123.374 1.391 RESID 67 (E): HA 3.835 3.835 4.309 -0.474 RESID 67 (E): C 178.256 178.256 178.387 -0.131 RESID 67 (E): CA 60.618 60.618 60.542 0.076 RESID 67 (E): CB 29.700 29.700 29.915 -0.215 RESID 67 (E): H 9.641 9.641 8.871 0.770 RESID 68 (S): N 113.370 113.370 115.562 -2.192 RESID 68 (S): HA 4.152 4.152 4.175 -0.023 RESID 68 (S): C 178.002 178.002 176.885 1.117 RESID 68 (S): CA 61.362 61.362 61.567 -0.205 RESID 68 (S): CB 61.452 61.452 62.781 -1.329 RESID 68 (S): H 8.955 8.955 8.171 0.784 RESID 69 (C): N 122.727 122.727 120.380 2.347 RESID 69 (C): HA 4.160 4.160 4.259 -0.099 RESID 69 (C): C 177.115 177.115 177.324 -0.209 RESID 69 (C): CA 63.019 63.019 63.157 -0.138 RESID 69 (C): CB 29.086 29.086 25.602 3.485 RESID 69 (C): H 6.920 6.920 8.579 -1.659 RESID 70 (L): N 122.241 122.241 122.633 -0.392 RESID 70 (L): HA 4.347 4.347 4.258 0.089 RESID 70 (L): C 178.544 178.544 178.516 0.028 RESID 70 (L): CA 58.577 58.577 58.275 0.302 RESID 70 (L): CB 41.451 41.451 41.949 -0.498 RESID 70 (L): H 8.262 8.262 8.578 -0.316 RESID 71 (L): N 119.025 119.025 119.814 -0.789 RESID 71 (L): HA 4.122 4.122 4.162 -0.040 RESID 71 (L): C 180.508 180.508 179.303 1.205 RESID 71 (L): CA 58.220 58.220 58.337 -0.117 RESID 71 (L): CB 40.824 40.824 41.743 -0.919 RESID 71 (L): H 8.462 8.462 8.492 -0.030 RESID 72 (E): N 120.884 120.884 119.006 1.878 RESID 72 (E): HA 4.173 4.173 4.193 -0.020 RESID 72 (E): C 179.009 179.009 178.869 0.140 RESID 72 (E): CA 59.167 59.167 59.524 -0.357 RESID 72 (E): CB 29.528 29.528 29.627 -0.099 RESID 72 (E): H 8.180 8.180 8.344 -0.164 RESID 73 (W): N 123.815 123.815 123.267 0.548 RESID 73 (W): HA 4.375 4.375 4.422 -0.047 RESID 73 (W): C 179.478 179.478 178.559 0.919 RESID 73 (W): CA 61.361 61.361 61.946 -0.585 RESID 73 (W): CB 27.913 27.913 29.745 -1.832 RESID 73 (W): H 8.402 8.402 8.308 0.094 RESID 74 (V): N 119.873 119.873 115.472 4.401 RESID 74 (V): HA 3.060 3.060 3.588 -0.528 RESID 74 (V): C 178.383 178.383 177.184 1.199 RESID 74 (V): CA 66.676 66.676 66.049 0.627 RESID 74 (V): CB 31.652 31.652 31.285 0.367 RESID 74 (V): H 8.941 8.941 8.665 0.276 RESID 75 (A): N 121.564 121.564 122.257 -0.693 RESID 75 (A): HA 4.236 4.236 4.161 0.075 RESID 75 (A): C 181.503 181.503 180.041 1.462 RESID 75 (A): CA 54.882 54.882 54.657 0.225 RESID 75 (A): CB 17.722 17.722 18.278 -0.556 RESID 75 (A): H 7.948 7.948 7.565 0.383 RESID 76 (S): N 115.689 115.689 114.916 0.773 RESID 76 (S): HA 4.300 4.300 4.258 0.042 RESID 76 (S): C 174.997 174.997 176.062 -1.065 RESID 76 (S): CA 60.689 60.689 61.154 -0.465 RESID 76 (S): CB 62.845 62.845 62.995 -0.150 RESID 76 (S): H 8.033 8.033 8.197 -0.164 RESID 77 (K): N 120.718 120.718 119.485 1.233 RESID 77 (K): HA 4.196 4.196 4.130 0.066 RESID 77 (K): C 175.996 175.996 176.207 -0.211 RESID 77 (K): CA 55.087 55.087 55.699 -0.612 RESID 77 (K): CB 31.598 31.598 32.037 -0.439 RESID 77 (K): H 7.275 7.275 7.424 -0.149 RESID 78 (N): N 115.506 115.506 117.544 -2.038 RESID 78 (N): HA 4.347 4.347 4.257 0.090 RESID 78 (N): C 174.093 174.093 174.022 0.071 RESID 78 (N): CA 54.062 54.062 54.279 -0.217 RESID 78 (N): CB 37.094 37.094 37.206 -0.112 RESID 78 (N): H 8.044 8.044 7.757 0.287 RESID 79 (I): N 118.216 118.216 117.767 0.449 RESID 79 (I): HA 4.032 4.032 4.279 -0.247 RESID 79 (I): C 174.860 174.860 174.845 0.015 RESID 79 (I): CA 60.386 60.386 60.082 0.304 RESID 79 (I): CB 39.354 39.354 40.031 -0.677 RESID 79 (I): H 7.235 7.235 7.434 -0.199 RESID 80 (D): N 125.623 125.623 127.202 -1.579 RESID 80 (D): HA 4.661 4.661 4.726 -0.065 RESID 80 (D): C 176.862 176.862 177.615 -0.753 RESID 80 (D): CA 52.630 52.630 53.035 -0.405 RESID 80 (D): CB 40.613 40.613 40.702 -0.089 RESID 80 (D): H 8.397 8.397 8.516 -0.119 RESID 81 (I): N 120.855 120.855 123.278 -2.423 RESID 81 (I): HA 4.086 4.086 3.975 0.111 RESID 81 (I): C 175.942 175.942 176.292 -0.350 RESID 81 (I): CA 61.676 61.676 62.869 -1.193 RESID 81 (I): CB 38.026 38.026 37.481 0.545 RESID 81 (I): H 8.107 8.107 8.359 -0.252 RESID 82 (S): N 117.630 117.630 114.443 3.187 RESID 82 (S): HA 4.296 4.296 4.344 -0.048 RESID 82 (S): C 174.374 174.374 175.190 -0.816 RESID 82 (S): CA 59.630 59.630 59.108 0.522 RESID 82 (S): CB 63.682 63.682 63.648 0.034 RESID 82 (S): H 8.487 8.487 8.317 0.170 RESID 83 (K): N 123.270 123.270 122.218 1.052 RESID 83 (K): HA 4.642 4.642 4.544 0.098 RESID 83 (K): C 174.067 174.067 175.497 -1.430 RESID 83 (K): CA 53.418 53.418 53.477 -0.059 RESID 83 (K): CB 32.686 32.686 31.967 0.719 RESID 83 (K): H 7.303 7.303 7.409 -0.106 RESID 84 (P): HA 4.364 4.364 4.567 -0.203 RESID 84 (P): C 177.882 177.882 177.190 0.692 RESID 84 (P): CA 63.404 63.404 63.474 -0.070 RESID 84 (P): CB 31.851 31.851 31.778 0.073 RESID 85 (G): N 110.824 110.824 107.474 3.350 RESID 85 (G): C 174.369 174.369 173.534 0.835 RESID 85 (G): CA 45.423 45.423 44.703 0.720 RESID 85 (G): H 8.734 8.734 8.376 0.358 RESID 86 (A): N 123.451 123.451 122.609 0.842 RESID 86 (A): HA 4.196 4.196 4.552 -0.356 RESID 86 (A): C 176.903 176.903 175.087 1.816 RESID 86 (A): CA 52.738 52.738 51.993 0.745 RESID 86 (A): CB 19.474 19.474 21.017 -1.543 RESID 86 (A): H 7.758 7.758 7.441 0.317 RESID 87 (D): N 121.067 121.067 120.990 0.077 RESID 87 (D): HA 4.673 4.673 4.779 -0.106 RESID 87 (D): C 175.099 175.099 175.024 0.075 RESID 87 (D): CA 53.589 53.589 53.825 -0.236 RESID 87 (D): CB 41.569 41.569 41.099 0.470 RESID 87 (D): H 8.337 8.337 8.434 -0.097 RESID 88 (V): N 122.712 122.712 123.429 -0.717 RESID 88 (V): HA 4.143 4.143 3.924 0.219 RESID 88 (V): C 174.514 174.514 175.257 -0.743 RESID 88 (V): CA 61.651 61.651 63.331 -1.680 RESID 88 (V): CB 32.922 32.922 30.980 1.942 RESID 88 (V): H 8.540 8.540 8.146 0.394 RESID 89 (K): N 125.461 125.461 124.905 0.556 RESID 89 (K): HA 4.776 4.776 4.624 0.152 RESID 89 (K): C 175.938 175.938 174.457 1.481 RESID 89 (K): CA 54.478 54.478 54.353 0.125 RESID 89 (K): CB 34.941 34.941 34.905 0.036 RESID 89 (K): H 8.462 8.462 7.721 0.741 RESID 90 (C): N 124.380 124.380 119.150 5.230 RESID 90 (C): HA 4.183 4.183 4.802 -0.619 RESID 90 (C): C 177.351 177.351 175.101 2.250 RESID 90 (C): CA 60.039 60.039 59.836 0.203 RESID 90 (C): CB 31.778 31.778 29.195 2.583 RESID 90 (C): H 8.317 8.317 8.432 -0.115 RESID 91 (D): N 128.191 128.191 121.123 7.068 RESID 91 (D): HA 4.424 4.424 4.965 -0.541 RESID 91 (D): C 174.681 174.681 176.307 -1.626 RESID 91 (D): CA 56.060 56.060 55.127 0.933 RESID 91 (D): CB 40.807 40.807 41.771 -0.964 RESID 91 (D): H 8.561 8.561 8.876 -0.315 RESID 92 (I): N 122.766 122.766 121.644 1.122 RESID 92 (I): HA 3.879 3.879 4.055 -0.176 RESID 92 (I): C 176.680 176.680 177.545 -0.865 RESID 92 (I): CA 63.083 63.083 64.037 -0.954 RESID 92 (I): CB 38.183 38.183 38.688 -0.505 RESID 92 (I): H 9.424 9.424 8.082 1.342 RESID 93 (C): N 117.960 117.960 114.463 3.497 RESID 93 (C): HA 4.622 4.622 4.864 -0.242 RESID 93 (C): C 176.641 176.641 175.053 1.588 RESID 93 (C): CA 58.994 58.994 57.703 1.291 RESID 93 (C): CB 30.841 30.841 28.380 2.461 RESID 93 (C): H 8.272 8.272 8.474 -0.202 RESID 94 (H): N 114.083 114.083 117.850 -3.767 RESID 94 (H): HA 4.642 4.642 4.271 0.371 RESID 94 (H): CA 56.845 56.845 57.125 -0.280 RESID 94 (H): CB 26.048 26.048 27.803 -1.755 RESID 94 (H): H 7.147 7.147 8.520 -1.373 RESID 95 (Y): N 122.437 122.437 119.480 2.957 RESID 95 (Y): HA 4.848 4.848 4.534 0.314 RESID 95 (Y): C 173.495 173.495 174.276 -0.781 RESID 95 (Y): CA 57.345 57.345 57.069 0.276 RESID 95 (Y): CB 39.716 39.716 38.288 1.428 RESID 95 (Y): H 8.587 8.587 7.749 0.838 RESID 96 (P): HA 4.568 4.568 4.291 0.277 RESID 96 (P): C 175.398 175.398 175.899 -0.501 RESID 96 (P): CA 62.599 62.599 63.246 -0.647 RESID 96 (P): CB 31.939 31.939 31.707 0.232 RESID 97 (I): N 123.907 123.907 124.278 -0.371 RESID 97 (I): HA 4.004 4.004 4.223 -0.219 RESID 97 (I): C 175.667 175.667 175.755 -0.088 RESID 97 (I): CA 60.285 60.285 60.088 0.197 RESID 97 (I): CB 38.237 38.237 37.427 0.810 RESID 97 (I): H 8.293 8.293 7.804 0.489 RESID 98 (Q): N 127.110 127.110 127.028 0.082 RESID 98 (Q): HA 4.474 4.474 4.443 0.031 RESID 98 (Q): C 174.202 174.202 175.052 -0.850 RESID 98 (Q): CA 54.365 54.365 53.760 0.605 RESID 98 (Q): CB 30.049 30.049 29.535 0.514 RESID 98 (Q): H 8.797 8.797 8.273 0.524 RESID 99 (F): N 121.948 121.948 124.834 -2.886 RESID 99 (F): HA 4.537 4.537 4.273 0.264 RESID 99 (F): C 175.135 175.135 175.865 -0.730 RESID 99 (F): CA 57.737 57.737 59.664 -1.927 RESID 99 (F): CB 40.166 40.166 38.859 1.307 RESID 99 (F): H 8.324 8.324 8.197 0.127 RESID 100 (K): N 122.365 122.365 121.027 1.338 RESID 100 (K): HA 4.317 4.317 2.736 1.581 RESID 100 (K): C 175.645 175.645 174.925 0.720 RESID 100 (K): CA 56.193 56.193 56.618 -0.425 RESID 100 (K): CB 33.126 33.126 32.393 0.733 RESID 100 (K): H 8.327 8.327 7.693 0.634 N HA C CA CB H RESID 21 (N): 1.660 -0.225 0.795 0.039 -1.223 -0.343 RESID 22 (E): 2.590 -0.330 1.977 0.551 -1.660 0.730 RESID 23 (E): 1.589 -0.087 1.241 -0.129 0.162 -0.179 RESID 24 (T): 3.490 -0.253 -0.617 0.668 0.409 0.388 RESID 25 (D): 1.731 0.143 0.315 -0.301 -0.470 0.360 RESID 26 (T): -0.294 -0.629 1.721 0.172 -1.446 -0.249 RESID 27 (A): 0.107 -0.168 2.806 0.453 -1.530 0.076 RESID 28 (T): -1.516 -0.218 1.231 -0.192 0.130 0.412 RESID 29 (F): -0.496 -0.224 0.080 -0.136 -1.637 -0.202 RESID 30 (N): -0.145 -0.170 1.416 -0.593 -1.748 -0.091 RESID 31 (D): 0.332 -0.047 0.312 0.286 -1.093 0.073 RESID 32 (D): 0.991 -0.022 0.596 -1.021 -0.012 -0.227 RESID 33 (A): 6.000 -0.374 0.471 0.368 -2.657 0.861 RESID 34 (P): ----- 0.019 -1.032 -0.218 -0.279 ----- RESID 35 (S): -1.701 0.050 0.627 -0.296 -0.350 -0.291 RESID 36 (G): 5.225 ----- 1.269 0.441 ----- 0.882 RESID 37 (A): -2.224 -0.204 0.726 0.243 0.185 0.095 RESID 38 (T): -1.933 -0.071 -0.558 -1.466 2.006 0.162 RESID 39 (C): -1.532 -0.375 1.256 -1.295 3.031 0.050 RESID 40 (R): 0.047 0.216 -2.186 -0.750 0.705 0.572 RESID 41 (I): 3.300 0.062 -0.591 -0.495 -1.036 1.164 RESID 42 (C): 2.526 0.016 1.021 1.242 1.889 0.282 RESID 43 (R): -0.608 0.151 -0.673 0.663 -0.059 -0.201 RESID 44 (G): 3.730 ----- 0.836 -0.006 ----- 1.344 RESID 45 (E): -3.163 -0.071 1.114 -0.843 1.162 -0.121 RESID 46 (A): -0.487 0.182 0.202 0.258 0.525 0.749 RESID 47 (T): -1.339 0.140 1.885 -0.754 0.041 -0.209 RESID 48 (E): -0.189 -0.170 0.904 1.108 -0.357 0.221 RESID 49 (D): -2.976 -0.072 -0.486 -0.478 -1.396 0.460 RESID 50 (N): 1.616 0.082 -2.328 -0.484 -0.408 -0.175 RESID 51 (P): ----- 0.173 1.052 -0.800 0.381 ----- RESID 52 (L): -2.064 -0.490 -0.685 -0.530 -1.012 -0.107 RESID 53 (F): 2.682 -0.259 1.071 0.423 0.436 1.251 RESID 54 (H): -0.800 0.715 ----- -1.473 -0.711 0.406 RESID 55 (P): ----- -0.022 -1.137 -0.031 0.941 ----- RESID 56 (C): 4.143 0.337 0.280 0.323 0.244 -0.004 RESID 57 (K): -0.794 -0.118 1.365 0.196 0.999 -0.222 RESID 58 (C): 7.334 -0.324 -0.313 6.366 3.819 0.355 RESID 59 (R): 1.294 0.621 0.374 -2.300 2.965 0.677 RESID 60 (G): 1.835 ----- 1.636 0.605 ----- 0.325 RESID 61 (S): ----- -0.166 1.279 0.679 -0.284 ----- RESID 62 (I): -0.229 -0.047 -0.934 0.845 -0.185 -0.054 RESID 63 (K): -0.709 -0.626 0.335 1.167 2.425 -0.722 RESID 64 (Y): -4.430 0.382 1.432 -0.912 1.702 0.960 RESID 65 (M): -0.794 0.875 1.191 0.327 1.312 1.011 RESID 66 (H): 1.312 0.328 ----- 0.859 1.865 0.169 RESID 67 (E): 1.391 -0.474 -0.131 0.076 -0.215 0.770 RESID 68 (S): -2.192 -0.023 1.117 -0.205 -1.329 0.784 RESID 69 (C): 2.347 -0.099 -0.209 -0.138 3.485 -1.659 RESID 70 (L): -0.392 0.089 0.028 0.302 -0.498 -0.316 RESID 71 (L): -0.789 -0.040 1.205 -0.117 -0.919 -0.030 RESID 72 (E): 1.878 -0.020 0.140 -0.357 -0.099 -0.164 RESID 73 (W): 0.548 -0.047 0.919 -0.585 -1.832 0.094 RESID 74 (V): 4.401 -0.528 1.199 0.627 0.367 0.276 RESID 75 (A): -0.693 0.075 1.462 0.225 -0.556 0.383 RESID 76 (S): 0.773 0.042 -1.065 -0.465 -0.150 -0.164 RESID 77 (K): 1.233 0.066 -0.211 -0.612 -0.439 -0.149 RESID 78 (N): -2.038 0.090 0.071 -0.217 -0.112 0.287 RESID 79 (I): 0.449 -0.247 0.015 0.304 -0.677 -0.199 RESID 80 (D): -1.579 -0.065 -0.753 -0.405 -0.089 -0.119 RESID 81 (I): -2.423 0.111 -0.350 -1.193 0.545 -0.252 RESID 82 (S): 3.187 -0.048 -0.816 0.522 0.034 0.170 RESID 83 (K): 1.052 0.098 -1.430 -0.059 0.719 -0.106 RESID 84 (P): ----- -0.203 0.692 -0.070 0.073 ----- RESID 85 (G): 3.350 ----- 0.835 0.720 ----- 0.358 RESID 86 (A): 0.842 -0.356 1.816 0.745 -1.543 0.317 RESID 87 (D): 0.077 -0.106 0.075 -0.236 0.470 -0.097 RESID 88 (V): -0.717 0.219 -0.743 -1.680 1.942 0.394 RESID 89 (K): 0.556 0.152 1.481 0.125 0.036 0.741 RESID 90 (C): 5.230 -0.619 2.250 0.203 2.583 -0.115 RESID 91 (D): 7.068 -0.541 -1.626 0.933 -0.964 -0.315 RESID 92 (I): 1.122 -0.176 -0.865 -0.954 -0.505 1.342 RESID 93 (C): 3.497 -0.242 1.588 1.291 2.461 -0.202 RESID 94 (H): -3.767 0.371 ----- -0.280 -1.755 -1.373 RESID 95 (Y): 2.957 0.314 -0.781 0.276 1.428 0.838 RESID 96 (P): ----- 0.277 -0.501 -0.647 0.232 ----- RESID 97 (I): -0.371 -0.219 -0.088 0.197 0.810 0.489 RESID 98 (Q): 0.082 0.031 -0.850 0.605 0.514 0.524 RESID 99 (F): -2.886 0.264 -0.730 -1.927 1.307 0.127 RESID 100 (K): 1.338 1.581 0.720 -0.425 0.733 0.634 DATA CS_STAT_INFO N RMS: 2.520 ppm Count: 75 Average Difference: -0.655 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 85 Average Difference: 0.023 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 78 Average Difference: -0.338 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 81 Average Difference: 0.003 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 77 Average Difference: -0.177 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 75 Average Difference: -0.181 +/- 0.534 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 127.591 0.069 RESID 20 (A): HA 4.316 4.316 4.680 -0.364 RESID 20 (A): C 177.290 177.290 176.496 0.794 RESID 20 (A): CA 52.150 52.150 51.934 0.216 RESID 20 (A): CB 19.264 19.264 19.236 0.028 RESID 20 (A): H 8.390 8.390 8.379 0.011 RESID 21 (N): N 118.023 118.023 118.142 -0.119 RESID 21 (N): HA 4.611 4.611 4.763 -0.152 RESID 21 (N): C 175.171 175.171 174.750 0.421 RESID 21 (N): CA 53.209 53.209 53.078 0.131 RESID 21 (N): CB 38.804 38.804 39.606 -0.802 RESID 21 (N): H 8.393 8.393 8.670 -0.277 RESID 22 (E): N 121.629 121.629 120.167 1.462 RESID 22 (E): HA 4.254 4.254 4.363 -0.109 RESID 22 (E): C 176.534 176.534 175.797 0.737 RESID 22 (E): CA 56.771 56.771 56.510 0.261 RESID 22 (E): CB 30.126 30.126 30.294 -0.168 RESID 22 (E): H 8.446 8.446 8.138 0.308 RESID 23 (E): N 121.889 121.889 118.747 3.142 RESID 23 (E): HA 4.360 4.360 4.473 -0.113 RESID 23 (E): C 176.767 176.767 175.413 1.354 RESID 23 (E): CA 56.591 56.591 56.588 0.003 RESID 23 (E): CB 30.158 30.158 30.648 -0.490 RESID 23 (E): H 8.448 8.448 8.657 -0.209 RESID 24 (T): N 114.661 114.661 112.182 2.479 RESID 24 (T): HA 4.319 4.319 4.677 -0.358 RESID 24 (T): C 174.398 174.398 173.452 0.946 RESID 24 (T): CA 62.010 62.010 61.385 0.625 RESID 24 (T): CB 69.692 69.692 70.317 -0.624 RESID 24 (T): H 8.142 8.142 7.591 0.551 RESID 25 (D): N 122.994 122.994 123.500 -0.506 RESID 25 (D): HA 4.674 4.674 4.829 -0.155 RESID 25 (D): C 176.497 176.497 175.440 1.057 RESID 25 (D): CA 54.449 54.449 52.742 1.707 RESID 25 (D): CB 41.153 41.153 41.849 -0.696 RESID 25 (D): H 8.444 8.444 8.526 -0.082 RESID 26 (T): N 114.547 114.547 115.704 -1.157 RESID 26 (T): HA 4.231 4.231 4.655 -0.424 RESID 26 (T): C 174.566 174.566 172.947 1.619 RESID 26 (T): CA 62.002 62.002 62.127 -0.126 RESID 26 (T): CB 69.434 69.434 70.048 -0.614 RESID 26 (T): H 8.090 8.090 8.162 -0.072 RESID 27 (A): N 126.213 126.213 126.750 -0.537 RESID 27 (A): HA 4.323 4.323 4.443 -0.120 RESID 27 (A): C 177.797 177.797 175.190 2.607 RESID 27 (A): CA 52.670 52.670 51.448 1.222 RESID 27 (A): CB 19.160 19.160 20.760 -1.600 RESID 27 (A): H 8.277 8.277 8.038 0.239 RESID 28 (T): N 112.647 112.647 110.689 1.958 RESID 28 (T): HA 4.252 4.252 4.299 -0.047 RESID 28 (T): C 174.285 174.285 172.716 1.569 RESID 28 (T): CA 61.637 61.637 60.887 0.750 RESID 28 (T): CB 69.801 69.801 70.589 -0.788 RESID 28 (T): H 7.968 7.968 7.644 0.324 RESID 29 (F): N 121.941 121.941 119.455 2.486 RESID 29 (F): HA 4.596 4.596 4.822 -0.226 RESID 29 (F): C 175.273 175.273 175.492 -0.219 RESID 29 (F): CA 57.719 57.719 56.815 0.904 RESID 29 (F): CB 39.506 39.506 41.953 -2.447 RESID 29 (F): H 8.170 8.170 8.101 0.069 RESID 30 (N): N 120.233 120.233 118.230 2.003 RESID 30 (N): HA 4.648 4.648 4.838 -0.190 RESID 30 (N): C 174.482 174.482 174.255 0.227 RESID 30 (N): CA 53.332 53.332 53.268 0.064 RESID 30 (N): CB 39.053 39.053 39.997 -0.944 RESID 30 (N): H 8.293 8.293 8.801 -0.508 RESID 31 (D): N 121.229 121.229 119.678 1.551 RESID 31 (D): HA 4.623 4.623 4.781 -0.158 RESID 31 (D): C 175.789 175.789 176.136 -0.347 RESID 31 (D): CA 54.089 54.089 54.452 -0.363 RESID 31 (D): CB 41.187 41.187 42.946 -1.759 RESID 31 (D): H 8.321 8.321 7.869 0.452 RESID 32 (D): N 120.919 120.919 121.647 -0.728 RESID 32 (D): HA 4.571 4.571 4.238 0.333 RESID 32 (D): C 175.900 175.900 174.131 1.769 RESID 32 (D): CA 54.099 54.099 56.085 -1.986 RESID 32 (D): CB 41.220 41.220 41.032 0.188 RESID 32 (D): H 8.172 8.172 8.758 -0.586 RESID 33 (A): N 125.636 125.636 118.146 7.490 RESID 33 (A): HA 4.312 4.312 4.892 -0.580 RESID 33 (A): C 175.273 175.273 174.372 0.901 RESID 33 (A): CA 50.244 50.244 50.476 -0.232 RESID 33 (A): CB 17.832 17.832 21.036 -3.204 RESID 33 (A): H 8.305 8.305 7.623 0.682 RESID 34 (P): HA 4.401 4.401 4.829 -0.428 RESID 34 (P): C 177.252 177.252 177.058 0.194 RESID 34 (P): CA 62.260 62.260 62.192 0.068 RESID 34 (P): CB 32.131 32.131 32.779 -0.648 RESID 35 (S): N 116.284 116.284 115.987 0.297 RESID 35 (S): HA 4.182 4.182 4.204 -0.022 RESID 35 (S): C 175.934 175.934 174.610 1.324 RESID 35 (S): CA 59.585 59.585 58.735 0.850 RESID 35 (S): CB 62.799 62.799 61.682 1.117 RESID 35 (S): H 8.452 8.452 8.328 0.124 RESID 36 (G): N 113.257 113.257 108.411 4.846 RESID 36 (G): C 173.991 173.991 173.840 0.151 RESID 36 (G): CA 44.949 44.949 45.444 -0.495 RESID 36 (G): H 8.801 8.801 8.234 0.567 RESID 37 (A): N 122.946 122.946 120.873 2.073 RESID 37 (A): HA 4.159 4.159 4.235 -0.076 RESID 37 (A): C 176.558 176.558 176.518 0.040 RESID 37 (A): CA 52.459 52.459 52.718 -0.259 RESID 37 (A): CB 19.578 19.578 20.175 -0.597 RESID 37 (A): H 7.470 7.470 7.696 -0.226 RESID 38 (T): N 108.158 108.158 108.922 -0.764 RESID 38 (T): HA 4.553 4.553 4.656 -0.103 RESID 38 (T): C 172.739 172.739 173.237 -0.498 RESID 38 (T): CA 58.579 58.579 59.926 -1.347 RESID 38 (T): CB 73.418 73.418 71.107 2.311 RESID 38 (T): H 8.120 8.120 8.052 0.068 RESID 39 (C): N 121.920 121.920 122.500 -0.580 RESID 39 (C): HA 3.854 3.854 4.335 -0.481 RESID 39 (C): C 177.830 177.830 176.318 1.512 RESID 39 (C): CA 57.700 57.700 58.492 -0.792 RESID 39 (C): CB 31.651 31.651 28.139 3.512 RESID 39 (C): H 8.402 8.402 8.595 -0.193 RESID 40 (R): N 128.436 128.436 128.568 -0.132 RESID 40 (R): HA 4.279 4.279 4.128 0.151 RESID 40 (R): C 175.168 175.168 176.326 -1.158 RESID 40 (R): CA 57.889 57.889 57.930 -0.041 RESID 40 (R): CB 30.305 30.305 29.438 0.867 RESID 40 (R): H 9.295 9.295 8.550 0.745 RESID 41 (I): N 122.242 122.242 117.922 4.320 RESID 41 (I): HA 4.136 4.136 4.093 0.043 RESID 41 (I): C 176.481 176.481 177.133 -0.652 RESID 41 (I): CA 63.060 63.060 62.809 0.252 RESID 41 (I): CB 38.254 38.254 39.433 -1.179 RESID 41 (I): H 8.815 8.815 7.480 1.335 RESID 42 (C): N 117.531 117.531 114.793 2.738 RESID 42 (C): HA 4.935 4.935 4.948 -0.013 RESID 42 (C): C 176.274 176.274 175.384 0.890 RESID 42 (C): CA 58.852 58.852 57.397 1.455 RESID 42 (C): CB 31.660 31.660 30.056 1.604 RESID 42 (C): H 8.106 8.106 7.798 0.308 RESID 43 (R): N 117.857 117.857 119.919 -2.062 RESID 43 (R): HA 4.221 4.221 4.081 0.140 RESID 43 (R): C 174.812 174.812 175.721 -0.909 RESID 43 (R): CA 57.538 57.538 57.077 0.461 RESID 43 (R): CB 26.652 26.652 27.162 -0.510 RESID 43 (R): H 8.136 8.136 8.544 -0.408 RESID 44 (G): N 109.745 109.745 106.352 3.393 RESID 44 (G): C 173.989 173.989 173.283 0.706 RESID 44 (G): CA 43.553 43.553 43.806 -0.253 RESID 44 (G): H 9.141 9.141 7.820 1.321 RESID 45 (E): N 118.809 118.809 122.312 -3.503 RESID 45 (E): HA 4.589 4.589 4.673 -0.084 RESID 45 (E): C 178.579 178.579 177.359 1.220 RESID 45 (E): CA 55.749 55.749 56.283 -0.534 RESID 45 (E): CB 31.996 31.996 30.927 1.069 RESID 45 (E): H 8.590 8.590 8.707 -0.117 RESID 46 (A): N 124.112 124.112 124.027 0.085 RESID 46 (A): HA 4.531 4.531 4.542 -0.011 RESID 46 (A): C 177.412 177.412 177.148 0.264 RESID 46 (A): CA 53.084 53.084 52.637 0.447 RESID 46 (A): CB 20.001 20.001 19.276 0.725 RESID 46 (A): H 9.026 9.026 8.454 0.572 RESID 47 (T): N 111.787 111.787 114.282 -2.495 RESID 47 (T): HA 4.680 4.680 4.538 0.142 RESID 47 (T): C 176.338 176.338 175.149 1.189 RESID 47 (T): CA 59.810 59.810 60.289 -0.479 RESID 47 (T): CB 71.694 71.694 72.188 -0.494 RESID 47 (T): H 7.804 7.804 7.790 0.014 RESID 48 (E): N 121.604 121.604 119.526 2.078 RESID 48 (E): HA 3.926 3.926 4.252 -0.326 RESID 48 (E): C 177.281 177.281 176.308 0.973 RESID 48 (E): CA 59.692 59.692 58.266 1.426 RESID 48 (E): CB 29.355 29.355 29.544 -0.189 RESID 48 (E): H 9.009 9.009 8.646 0.363 RESID 49 (D): N 113.640 113.640 116.496 -2.856 RESID 49 (D): HA 4.649 4.649 4.716 -0.067 RESID 49 (D): C 174.999 174.999 176.019 -1.020 RESID 49 (D): CA 53.704 53.704 54.770 -1.066 RESID 49 (D): CB 41.168 41.168 42.397 -1.229 RESID 49 (D): H 8.075 8.075 7.632 0.443 RESID 50 (N): N 119.280 119.280 118.704 0.576 RESID 50 (N): HA 5.226 5.226 5.183 0.043 RESID 50 (N): C 171.070 171.070 173.195 -2.125 RESID 50 (N): CA 50.175 50.175 50.209 -0.034 RESID 50 (N): CB 38.211 38.211 39.162 -0.951 RESID 50 (N): H 7.641 7.641 7.927 -0.286 RESID 51 (P): HA 4.598 4.598 4.380 0.218 RESID 51 (P): C 176.849 176.849 176.126 0.723 RESID 51 (P): CA 62.527 62.527 63.482 -0.955 RESID 51 (P): CB 32.930 32.930 32.297 0.633 RESID 52 (L): N 116.653 116.653 121.421 -4.768 RESID 52 (L): HA 4.583 4.583 4.691 -0.108 RESID 52 (L): C 176.268 176.268 176.604 -0.336 RESID 52 (L): CA 53.319 53.319 54.510 -1.191 RESID 52 (L): CB 43.616 43.616 43.293 0.323 RESID 52 (L): H 8.229 8.229 8.430 -0.201 RESID 53 (F): N 120.436 120.436 113.106 7.330 RESID 53 (F): HA 5.033 5.033 4.195 0.838 RESID 53 (F): C 174.355 174.355 173.069 1.286 RESID 53 (F): CA 56.115 56.115 55.662 0.453 RESID 53 (F): CB 41.775 41.775 40.214 1.561 RESID 53 (F): H 8.923 8.923 7.410 1.513 RESID 54 (H): N 117.573 117.573 116.402 1.171 RESID 54 (H): HA 5.625 5.625 5.091 0.534 RESID 54 (H): CA 50.628 50.628 51.185 -0.557 RESID 54 (H): CB 29.486 29.486 29.102 0.384 RESID 54 (H): H 9.032 9.032 7.992 1.040 RESID 55 (P): HA 4.594 4.594 4.389 0.205 RESID 55 (P): C 174.796 174.796 176.056 -1.260 RESID 55 (P): CA 63.614 63.614 63.844 -0.230 RESID 55 (P): CB 33.489 33.489 32.620 0.869 RESID 56 (C): N 119.946 119.946 115.615 4.331 RESID 56 (C): HA 5.086 5.086 4.665 0.421 RESID 56 (C): C 173.692 173.692 173.290 0.402 RESID 56 (C): CA 57.675 57.675 56.748 0.927 RESID 56 (C): CB 31.064 31.064 31.216 -0.152 RESID 56 (C): H 8.001 8.001 7.821 0.180 RESID 57 (K): N 120.022 120.022 121.966 -1.944 RESID 57 (K): HA 4.421 4.421 4.328 0.093 RESID 57 (K): C 177.379 177.379 175.995 1.384 RESID 57 (K): CA 54.715 54.715 54.582 0.133 RESID 57 (K): CB 32.032 32.032 30.747 1.285 RESID 57 (K): H 8.129 8.129 8.329 -0.200 RESID 58 (C): N 125.382 125.382 117.879 7.503 RESID 58 (C): HA 3.975 3.975 4.157 -0.182 RESID 58 (C): C 174.748 174.748 175.219 -0.471 RESID 58 (C): CA 64.683 64.683 59.163 5.520 RESID 58 (C): CB 30.719 30.719 26.628 4.091 RESID 58 (C): H 8.527 8.527 8.112 0.415 RESID 59 (R): N 118.835 118.835 116.905 1.930 RESID 59 (R): HA 4.397 4.397 3.999 0.398 RESID 59 (R): C 176.564 176.564 176.328 0.236 RESID 59 (R): CA 54.013 54.013 55.886 -1.873 RESID 59 (R): CB 33.554 33.554 30.838 2.716 RESID 59 (R): H 8.180 8.180 7.607 0.573 RESID 60 (G): N 108.153 108.153 107.676 0.477 RESID 60 (G): C 176.734 176.734 175.405 1.329 RESID 60 (G): CA 46.212 46.212 45.863 0.349 RESID 60 (G): H 8.617 8.617 8.364 0.253 RESID 61 (S): HA 4.324 4.324 4.354 -0.030 RESID 61 (S): C 176.156 176.156 175.358 0.798 RESID 61 (S): CA 60.664 60.664 59.983 0.681 RESID 61 (S): CB 62.866 62.866 63.038 -0.172 RESID 62 (I): N 114.512 114.512 114.213 0.299 RESID 62 (I): HA 4.530 4.530 4.428 0.102 RESID 62 (I): C 173.973 173.973 175.333 -1.360 RESID 62 (I): CA 60.596 60.596 61.106 -0.510 RESID 62 (I): CB 37.616 37.616 37.789 -0.173 RESID 62 (I): H 7.270 7.270 7.296 -0.026 RESID 63 (K): N 119.938 119.938 119.979 -0.041 RESID 63 (K): HA 3.497 3.497 4.124 -0.627 RESID 63 (K): C 175.475 175.475 175.058 0.417 RESID 63 (K): CA 57.972 57.972 57.013 0.959 RESID 63 (K): CB 34.642 34.642 32.147 2.495 RESID 63 (K): H 6.897 6.897 7.484 -0.587 RESID 64 (Y): N 113.838 113.838 118.370 -4.532 RESID 64 (Y): HA 5.445 5.445 5.503 -0.058 RESID 64 (Y): C 176.068 176.068 174.225 1.843 RESID 64 (Y): CA 57.164 57.164 56.187 0.977 RESID 64 (Y): CB 42.188 42.188 41.488 0.700 RESID 64 (Y): H 8.300 8.300 7.431 0.869 RESID 65 (M): N 115.571 115.571 118.551 -2.980 RESID 65 (M): HA 5.389 5.389 4.539 0.850 RESID 65 (M): C 175.847 175.847 174.393 1.454 RESID 65 (M): CA 54.978 54.978 54.763 0.215 RESID 65 (M): CB 38.759 38.759 37.766 0.993 RESID 65 (M): H 9.058 9.058 8.007 1.051 RESID 66 (H): N 122.384 122.384 121.436 0.948 RESID 66 (H): HA 5.197 5.197 4.550 0.647 RESID 66 (H): CA 57.260 57.260 56.510 0.750 RESID 66 (H): CB 32.631 32.631 31.159 1.472 RESID 66 (H): H 8.815 8.815 8.494 0.321 RESID 67 (E): N 124.765 124.765 125.748 -0.983 RESID 67 (E): HA 3.835 3.835 4.386 -0.551 RESID 67 (E): C 178.256 178.256 176.080 2.176 RESID 67 (E): CA 60.618 60.618 58.498 2.120 RESID 67 (E): CB 29.700 29.700 29.591 0.109 RESID 67 (E): H 9.641 9.641 8.766 0.875 RESID 68 (S): N 113.370 113.370 112.616 0.754 RESID 68 (S): HA 4.152 4.152 4.433 -0.281 RESID 68 (S): C 178.002 178.002 175.401 2.601 RESID 68 (S): CA 61.362 61.362 60.227 1.135 RESID 68 (S): CB 61.452 61.452 63.570 -2.118 RESID 68 (S): H 8.955 8.955 8.195 0.760 RESID 69 (C): N 122.727 122.727 122.800 -0.073 RESID 69 (C): HA 4.160 4.160 4.359 -0.199 RESID 69 (C): C 177.115 177.115 177.048 0.067 RESID 69 (C): CA 63.019 63.019 62.948 0.071 RESID 69 (C): CB 29.086 29.086 26.265 2.821 RESID 69 (C): H 6.920 6.920 8.551 -1.631 RESID 70 (L): N 122.241 122.241 122.482 -0.241 RESID 70 (L): HA 4.347 4.347 4.145 0.202 RESID 70 (L): C 178.544 178.544 178.137 0.407 RESID 70 (L): CA 58.577 58.577 59.002 -0.425 RESID 70 (L): CB 41.451 41.451 41.708 -0.257 RESID 70 (L): H 8.262 8.262 8.240 0.022 RESID 71 (L): N 119.025 119.025 115.959 3.066 RESID 71 (L): HA 4.122 4.122 4.045 0.077 RESID 71 (L): C 180.508 180.508 178.132 2.376 RESID 71 (L): CA 58.220 58.220 57.761 0.459 RESID 71 (L): CB 40.824 40.824 41.415 -0.591 RESID 71 (L): H 8.462 8.462 8.596 -0.134 RESID 72 (E): N 120.884 120.884 117.043 3.841 RESID 72 (E): HA 4.173 4.173 4.380 -0.207 RESID 72 (E): C 179.009 179.009 178.394 0.615 RESID 72 (E): CA 59.167 59.167 57.561 1.606 RESID 72 (E): CB 29.528 29.528 30.269 -0.741 RESID 72 (E): H 8.180 8.180 7.605 0.575 RESID 73 (W): N 123.815 123.815 123.819 -0.004 RESID 73 (W): HA 4.375 4.375 4.376 -0.001 RESID 73 (W): C 179.478 179.478 178.882 0.596 RESID 73 (W): CA 61.361 61.361 61.802 -0.441 RESID 73 (W): CB 27.913 27.913 29.852 -1.939 RESID 73 (W): H 8.402 8.402 8.903 -0.501 RESID 74 (V): N 119.873 119.873 116.056 3.817 RESID 74 (V): HA 3.060 3.060 3.615 -0.555 RESID 74 (V): C 178.383 178.383 176.841 1.542 RESID 74 (V): CA 66.676 66.676 65.489 1.187 RESID 74 (V): CB 31.652 31.652 31.245 0.407 RESID 74 (V): H 8.941 8.941 8.570 0.370 RESID 75 (A): N 121.564 121.564 122.067 -0.503 RESID 75 (A): HA 4.236 4.236 4.464 -0.228 RESID 75 (A): C 181.503 181.503 179.990 1.513 RESID 75 (A): CA 54.882 54.882 54.416 0.466 RESID 75 (A): CB 17.722 17.722 18.561 -0.839 RESID 75 (A): H 7.948 7.948 7.233 0.715 RESID 76 (S): N 115.689 115.689 113.110 2.579 RESID 76 (S): HA 4.300 4.300 4.214 0.086 RESID 76 (S): C 174.997 174.997 175.560 -0.563 RESID 76 (S): CA 60.689 60.689 60.701 -0.012 RESID 76 (S): CB 62.845 62.845 63.170 -0.325 RESID 76 (S): H 8.033 8.033 7.857 0.176 RESID 77 (K): N 120.718 120.718 119.943 0.775 RESID 77 (K): HA 4.196 4.196 4.103 0.093 RESID 77 (K): C 175.996 175.996 175.977 0.019 RESID 77 (K): CA 55.087 55.087 55.204 -0.117 RESID 77 (K): CB 31.598 31.598 30.894 0.704 RESID 77 (K): H 7.275 7.275 7.326 -0.051 RESID 78 (N): N 115.506 115.506 116.154 -0.648 RESID 78 (N): HA 4.347 4.347 4.239 0.108 RESID 78 (N): C 174.093 174.093 173.993 0.100 RESID 78 (N): CA 54.062 54.062 54.023 0.039 RESID 78 (N): CB 37.094 37.094 37.294 -0.200 RESID 78 (N): H 8.044 8.044 7.800 0.244 RESID 79 (I): N 118.216 118.216 116.948 1.268 RESID 79 (I): HA 4.032 4.032 4.300 -0.268 RESID 79 (I): C 174.860 174.860 173.755 1.105 RESID 79 (I): CA 60.386 60.386 59.767 0.620 RESID 79 (I): CB 39.354 39.354 42.348 -2.994 RESID 79 (I): H 7.235 7.235 7.496 -0.261 RESID 80 (D): N 125.623 125.623 124.927 0.696 RESID 80 (D): HA 4.661 4.661 4.923 -0.262 RESID 80 (D): C 176.862 176.862 176.872 -0.010 RESID 80 (D): CA 52.630 52.630 52.174 0.456 RESID 80 (D): CB 40.613 40.613 41.050 -0.437 RESID 80 (D): H 8.397 8.397 8.658 -0.261 RESID 81 (I): N 120.855 120.855 122.199 -1.344 RESID 81 (I): HA 4.086 4.086 3.902 0.184 RESID 81 (I): C 175.942 175.942 176.228 -0.286 RESID 81 (I): CA 61.676 61.676 62.558 -0.882 RESID 81 (I): CB 38.026 38.026 37.065 0.961 RESID 81 (I): H 8.107 8.107 8.430 -0.323 RESID 82 (S): N 117.630 117.630 114.576 3.054 RESID 82 (S): HA 4.296 4.296 4.300 -0.004 RESID 82 (S): C 174.374 174.374 174.985 -0.611 RESID 82 (S): CA 59.630 59.630 59.509 0.121 RESID 82 (S): CB 63.682 63.682 63.476 0.206 RESID 82 (S): H 8.487 8.487 8.003 0.484 RESID 83 (K): N 123.270 123.270 120.617 2.653 RESID 83 (K): HA 4.642 4.642 4.714 -0.072 RESID 83 (K): C 174.067 174.067 174.828 -0.761 RESID 83 (K): CA 53.418 53.418 53.017 0.401 RESID 83 (K): CB 32.686 32.686 33.181 -0.495 RESID 83 (K): H 7.303 7.303 7.439 -0.136 RESID 84 (P): HA 4.364 4.364 4.600 -0.236 RESID 84 (P): C 177.882 177.882 176.504 1.378 RESID 84 (P): CA 63.404 63.404 63.398 0.006 RESID 84 (P): CB 31.851 31.851 30.834 1.017 RESID 85 (G): N 110.824 110.824 108.667 2.157 RESID 85 (G): C 174.369 174.369 174.381 -0.012 RESID 85 (G): CA 45.423 45.423 44.454 0.969 RESID 85 (G): H 8.734 8.734 7.664 1.070 RESID 86 (A): N 123.451 123.451 123.481 -0.030 RESID 86 (A): HA 4.196 4.196 4.306 -0.110 RESID 86 (A): C 176.903 176.903 176.117 0.786 RESID 86 (A): CA 52.738 52.738 52.506 0.232 RESID 86 (A): CB 19.474 19.474 19.661 -0.187 RESID 86 (A): H 7.758 7.758 7.671 0.087 RESID 87 (D): N 121.067 121.067 121.522 -0.455 RESID 87 (D): HA 4.673 4.673 4.731 -0.058 RESID 87 (D): C 175.099 175.099 174.498 0.601 RESID 87 (D): CA 53.589 53.589 54.287 -0.698 RESID 87 (D): CB 41.569 41.569 41.125 0.444 RESID 87 (D): H 8.337 8.337 8.558 -0.221 RESID 88 (V): N 122.712 122.712 121.655 1.057 RESID 88 (V): HA 4.143 4.143 4.054 0.089 RESID 88 (V): C 174.514 174.514 174.846 -0.332 RESID 88 (V): CA 61.651 61.651 63.719 -2.068 RESID 88 (V): CB 32.922 32.922 31.850 1.072 RESID 88 (V): H 8.540 8.540 8.135 0.405 RESID 89 (K): N 125.461 125.461 127.642 -2.181 RESID 89 (K): HA 4.776 4.776 4.842 -0.066 RESID 89 (K): C 175.938 175.938 175.362 0.576 RESID 89 (K): CA 54.478 54.478 54.703 -0.225 RESID 89 (K): CB 34.941 34.941 35.682 -0.741 RESID 89 (K): H 8.462 8.462 8.138 0.324 RESID 90 (C): N 124.380 124.380 124.634 -0.254 RESID 90 (C): HA 4.183 4.183 4.630 -0.447 RESID 90 (C): C 177.351 177.351 175.245 2.106 RESID 90 (C): CA 60.039 60.039 59.144 0.895 RESID 90 (C): CB 31.778 31.778 28.573 3.205 RESID 90 (C): H 8.317 8.317 9.064 -0.747 RESID 91 (D): N 128.191 128.191 122.809 5.382 RESID 91 (D): HA 4.424 4.424 4.278 0.146 RESID 91 (D): C 174.681 174.681 175.694 -1.013 RESID 91 (D): CA 56.060 56.060 54.648 1.412 RESID 91 (D): CB 40.807 40.807 41.086 -0.279 RESID 91 (D): H 8.561 8.561 8.624 -0.063 RESID 92 (I): N 122.766 122.766 119.945 2.821 RESID 92 (I): HA 3.879 3.879 4.121 -0.242 RESID 92 (I): C 176.680 176.680 177.424 -0.744 RESID 92 (I): CA 63.083 63.083 63.503 -0.420 RESID 92 (I): CB 38.183 38.183 39.122 -0.939 RESID 92 (I): H 9.424 9.424 7.725 1.699 RESID 93 (C): N 117.960 117.960 114.514 3.446 RESID 93 (C): HA 4.622 4.622 4.780 -0.159 RESID 93 (C): C 176.641 176.641 175.352 1.289 RESID 93 (C): CA 58.994 58.994 57.948 1.046 RESID 93 (C): CB 30.841 30.841 27.173 3.668 RESID 93 (C): H 8.272 8.272 7.823 0.449 RESID 94 (H): N 114.083 114.083 115.128 -1.045 RESID 94 (H): HA 4.642 4.642 4.296 0.346 RESID 94 (H): CA 56.845 56.845 57.459 -0.614 RESID 94 (H): CB 26.048 26.048 26.386 -0.338 RESID 94 (H): H 7.147 7.147 8.212 -1.065 RESID 95 (Y): N 122.437 122.437 119.517 2.920 RESID 95 (Y): HA 4.848 4.848 4.670 0.178 RESID 95 (Y): C 173.495 173.495 174.463 -0.968 RESID 95 (Y): CA 57.345 57.345 56.480 0.865 RESID 95 (Y): CB 39.716 39.716 38.356 1.360 RESID 95 (Y): H 8.587 8.587 7.742 0.845 RESID 96 (P): HA 4.568 4.568 4.565 0.003 RESID 96 (P): C 175.398 175.398 175.952 -0.554 RESID 96 (P): CA 62.599 62.599 63.254 -0.655 RESID 96 (P): CB 31.939 31.939 32.227 -0.288 RESID 97 (I): N 123.907 123.907 120.685 3.222 RESID 97 (I): HA 4.004 4.004 4.530 -0.526 RESID 97 (I): C 175.667 175.667 175.251 0.416 RESID 97 (I): CA 60.285 60.285 59.751 0.534 RESID 97 (I): CB 38.237 38.237 40.496 -2.259 RESID 97 (I): H 8.293 8.293 8.271 0.022 RESID 98 (Q): N 127.110 127.110 123.787 3.323 RESID 98 (Q): HA 4.474 4.474 4.112 0.362 RESID 98 (Q): C 174.202 174.202 175.228 -1.026 RESID 98 (Q): CA 54.365 54.365 54.377 -0.011 RESID 98 (Q): CB 30.049 30.049 30.351 -0.302 RESID 98 (Q): H 8.797 8.797 7.963 0.834 RESID 99 (F): N 121.948 121.948 121.267 0.681 RESID 99 (F): HA 4.537 4.537 4.620 -0.083 RESID 99 (F): C 175.135 175.135 175.804 -0.669 RESID 99 (F): CA 57.737 57.737 57.718 0.019 RESID 99 (F): CB 40.166 40.166 39.167 0.999 RESID 99 (F): H 8.324 8.324 7.795 0.529 RESID 100 (K): N 122.365 122.365 117.416 4.949 RESID 100 (K): HA 4.317 4.317 4.204 0.113 RESID 100 (K): C 175.645 175.645 175.365 0.280 RESID 100 (K): CA 56.193 56.193 55.416 0.777 RESID 100 (K): CB 33.126 33.126 34.591 -1.465 RESID 100 (K): H 8.327 8.327 7.441 0.886 N HA C CA CB H RESID 21 (N): -0.119 -0.152 0.421 0.131 -0.802 -0.277 RESID 22 (E): 1.462 -0.109 0.737 0.261 -0.168 0.308 RESID 23 (E): 3.142 -0.113 1.354 0.003 -0.490 -0.209 RESID 24 (T): 2.479 -0.358 0.946 0.625 -0.624 0.551 RESID 25 (D): -0.506 -0.155 1.057 1.707 -0.696 -0.082 RESID 26 (T): -1.157 -0.424 1.619 -0.126 -0.614 -0.072 RESID 27 (A): -0.537 -0.120 2.607 1.222 -1.600 0.239 RESID 28 (T): 1.958 -0.047 1.569 0.750 -0.788 0.324 RESID 29 (F): 2.486 -0.226 -0.219 0.904 -2.447 0.069 RESID 30 (N): 2.003 -0.190 0.227 0.064 -0.944 -0.508 RESID 31 (D): 1.551 -0.158 -0.347 -0.363 -1.759 0.452 RESID 32 (D): -0.728 0.333 1.769 -1.986 0.188 -0.586 RESID 33 (A): 7.490 -0.580 0.901 -0.232 -3.204 0.682 RESID 34 (P): ----- -0.428 0.194 0.068 -0.648 ----- RESID 35 (S): 0.297 -0.022 1.324 0.850 1.117 0.124 RESID 36 (G): 4.846 ----- 0.151 -0.495 ----- 0.567 RESID 37 (A): 2.073 -0.076 0.040 -0.259 -0.597 -0.226 RESID 38 (T): -0.764 -0.103 -0.498 -1.347 2.311 0.068 RESID 39 (C): -0.580 -0.481 1.512 -0.792 3.512 -0.193 RESID 40 (R): -0.132 0.151 -1.158 -0.041 0.867 0.745 RESID 41 (I): 4.320 0.043 -0.652 0.252 -1.179 1.335 RESID 42 (C): 2.738 -0.013 0.890 1.455 1.604 0.308 RESID 43 (R): -2.062 0.140 -0.909 0.461 -0.510 -0.408 RESID 44 (G): 3.393 ----- 0.706 -0.253 ----- 1.321 RESID 45 (E): -3.503 -0.084 1.220 -0.534 1.069 -0.117 RESID 46 (A): 0.085 -0.011 0.264 0.447 0.725 0.572 RESID 47 (T): -2.495 0.142 1.189 -0.479 -0.494 0.014 RESID 48 (E): 2.078 -0.326 0.973 1.426 -0.189 0.363 RESID 49 (D): -2.856 -0.067 -1.020 -1.066 -1.229 0.443 RESID 50 (N): 0.576 0.043 -2.125 -0.034 -0.951 -0.286 RESID 51 (P): ----- 0.218 0.723 -0.955 0.633 ----- RESID 52 (L): -4.768 -0.108 -0.336 -1.191 0.323 -0.201 RESID 53 (F): 7.330 0.838 1.286 0.453 1.561 1.513 RESID 54 (H): 1.171 0.534 ----- -0.557 0.384 1.040 RESID 55 (P): ----- 0.205 -1.260 -0.230 0.869 ----- RESID 56 (C): 4.331 0.421 0.402 0.927 -0.152 0.180 RESID 57 (K): -1.944 0.093 1.384 0.133 1.285 -0.200 RESID 58 (C): 7.503 -0.182 -0.471 5.520 4.091 0.415 RESID 59 (R): 1.930 0.398 0.236 -1.873 2.716 0.573 RESID 60 (G): 0.477 ----- 1.329 0.349 ----- 0.253 RESID 61 (S): ----- -0.030 0.798 0.681 -0.172 ----- RESID 62 (I): 0.299 0.102 -1.360 -0.510 -0.173 -0.026 RESID 63 (K): -0.041 -0.627 0.417 0.959 2.495 -0.587 RESID 64 (Y): -4.532 -0.058 1.843 0.977 0.700 0.869 RESID 65 (M): -2.980 0.850 1.454 0.215 0.993 1.051 RESID 66 (H): 0.948 0.647 ----- 0.750 1.472 0.321 RESID 67 (E): -0.983 -0.551 2.176 2.120 0.109 0.875 RESID 68 (S): 0.754 -0.281 2.601 1.135 -2.118 0.760 RESID 69 (C): -0.073 -0.199 0.067 0.071 2.821 -1.631 RESID 70 (L): -0.241 0.202 0.407 -0.425 -0.257 0.022 RESID 71 (L): 3.066 0.077 2.376 0.459 -0.591 -0.134 RESID 72 (E): 3.841 -0.207 0.615 1.606 -0.741 0.575 RESID 73 (W): -0.004 -0.001 0.596 -0.441 -1.939 -0.501 RESID 74 (V): 3.817 -0.555 1.542 1.187 0.407 0.370 RESID 75 (A): -0.503 -0.228 1.513 0.466 -0.839 0.715 RESID 76 (S): 2.579 0.086 -0.563 -0.012 -0.325 0.176 RESID 77 (K): 0.775 0.093 0.019 -0.117 0.704 -0.051 RESID 78 (N): -0.648 0.108 0.100 0.039 -0.200 0.244 RESID 79 (I): 1.268 -0.268 1.105 0.620 -2.994 -0.261 RESID 80 (D): 0.696 -0.262 -0.010 0.456 -0.437 -0.261 RESID 81 (I): -1.344 0.184 -0.286 -0.882 0.961 -0.323 RESID 82 (S): 3.054 -0.004 -0.611 0.121 0.206 0.484 RESID 83 (K): 2.653 -0.072 -0.761 0.401 -0.495 -0.136 RESID 84 (P): ----- -0.236 1.378 0.006 1.017 ----- RESID 85 (G): 2.157 ----- -0.012 0.969 ----- 1.070 RESID 86 (A): -0.030 -0.110 0.786 0.232 -0.187 0.087 RESID 87 (D): -0.455 -0.058 0.601 -0.698 0.444 -0.221 RESID 88 (V): 1.057 0.089 -0.332 -2.068 1.072 0.405 RESID 89 (K): -2.181 -0.066 0.576 -0.225 -0.741 0.324 RESID 90 (C): -0.254 -0.447 2.106 0.895 3.205 -0.747 RESID 91 (D): 5.382 0.146 -1.013 1.412 -0.279 -0.063 RESID 92 (I): 2.821 -0.242 -0.744 -0.420 -0.939 1.699 RESID 93 (C): 3.446 -0.159 1.289 1.046 3.668 0.449 RESID 94 (H): -1.045 0.346 ----- -0.614 -0.338 -1.065 RESID 95 (Y): 2.920 0.178 -0.968 0.865 1.360 0.845 RESID 96 (P): ----- 0.003 -0.554 -0.655 -0.288 ----- RESID 97 (I): 3.222 -0.526 0.416 0.534 -2.259 0.022 RESID 98 (Q): 3.323 0.362 -1.026 -0.011 -0.302 0.834 RESID 99 (F): 0.681 -0.083 -0.669 0.019 0.999 0.529 RESID 100 (K): 4.949 0.113 0.280 0.777 -1.465 0.886 DATA CS_STAT_INFO N RMS: 2.758 ppm Count: 75 Average Difference: -1.094 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 85 Average Difference: 0.032 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 78 Average Difference: -0.448 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 81 Average Difference: -0.214 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 77 Average Difference: -0.101 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 75 Average Difference: -0.223 +/- 0.578 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 124.830 2.830 RESID 20 (A): HA 4.316 4.316 4.730 -0.414 RESID 20 (A): C 177.290 177.290 176.512 0.778 RESID 20 (A): CA 52.150 52.150 51.984 0.166 RESID 20 (A): CB 19.264 19.264 18.924 0.340 RESID 20 (A): H 8.390 8.390 8.825 -0.435 RESID 21 (N): N 118.023 118.023 118.161 -0.138 RESID 21 (N): HA 4.611 4.611 4.805 -0.194 RESID 21 (N): C 175.171 175.171 174.692 0.479 RESID 21 (N): CA 53.209 53.209 52.752 0.457 RESID 21 (N): CB 38.804 38.804 39.402 -0.598 RESID 21 (N): H 8.393 8.393 7.956 0.437 RESID 22 (E): N 121.629 121.629 119.400 2.229 RESID 22 (E): HA 4.254 4.254 4.135 0.119 RESID 22 (E): C 176.534 176.534 175.423 1.111 RESID 22 (E): CA 56.771 56.771 57.225 -0.454 RESID 22 (E): CB 30.126 30.126 29.871 0.255 RESID 22 (E): H 8.446 8.446 8.509 -0.063 RESID 23 (E): N 121.889 121.889 119.706 2.183 RESID 23 (E): HA 4.360 4.360 4.544 -0.184 RESID 23 (E): C 176.767 176.767 174.750 2.017 RESID 23 (E): CA 56.591 56.591 56.210 0.381 RESID 23 (E): CB 30.158 30.158 30.998 -0.841 RESID 23 (E): H 8.448 8.448 8.344 0.104 RESID 24 (T): N 114.661 114.661 116.654 -1.993 RESID 24 (T): HA 4.319 4.319 4.421 -0.102 RESID 24 (T): C 174.398 174.398 173.508 0.890 RESID 24 (T): CA 62.010 62.010 62.382 -0.372 RESID 24 (T): CB 69.692 69.692 69.740 -0.048 RESID 24 (T): H 8.142 8.142 8.214 -0.072 RESID 25 (D): N 122.994 122.994 119.052 3.942 RESID 25 (D): HA 4.674 4.674 4.506 0.168 RESID 25 (D): C 176.497 176.497 176.191 0.306 RESID 25 (D): CA 54.449 54.449 55.361 -0.912 RESID 25 (D): CB 41.153 41.153 40.309 0.844 RESID 25 (D): H 8.444 8.444 8.648 -0.204 RESID 26 (T): N 114.547 114.547 112.311 2.236 RESID 26 (T): HA 4.231 4.231 4.193 0.038 RESID 26 (T): C 174.566 174.566 174.574 -0.008 RESID 26 (T): CA 62.002 62.002 61.412 0.590 RESID 26 (T): CB 69.434 69.434 67.545 1.889 RESID 26 (T): H 8.090 8.090 8.110 -0.020 RESID 27 (A): N 126.213 126.213 124.012 2.201 RESID 27 (A): HA 4.323 4.323 4.336 -0.013 RESID 27 (A): C 177.797 177.797 177.244 0.553 RESID 27 (A): CA 52.670 52.670 52.207 0.463 RESID 27 (A): CB 19.160 19.160 19.369 -0.209 RESID 27 (A): H 8.277 8.277 7.901 0.376 RESID 28 (T): N 112.647 112.647 113.576 -0.929 RESID 28 (T): HA 4.252 4.252 4.596 -0.344 RESID 28 (T): C 174.285 174.285 173.532 0.753 RESID 28 (T): CA 61.637 61.637 61.538 0.099 RESID 28 (T): CB 69.801 69.801 70.093 -0.292 RESID 28 (T): H 7.968 7.968 8.015 -0.047 RESID 29 (F): N 121.941 121.941 125.632 -3.691 RESID 29 (F): HA 4.596 4.596 4.358 0.238 RESID 29 (F): C 175.273 175.273 176.006 -0.733 RESID 29 (F): CA 57.719 57.719 59.301 -1.582 RESID 29 (F): CB 39.506 39.506 39.444 0.062 RESID 29 (F): H 8.170 8.170 8.727 -0.557 RESID 30 (N): N 120.233 120.233 122.566 -2.333 RESID 30 (N): HA 4.648 4.648 4.586 0.062 RESID 30 (N): C 174.482 174.482 172.917 1.565 RESID 30 (N): CA 53.332 53.332 52.897 0.435 RESID 30 (N): CB 39.053 39.053 38.802 0.251 RESID 30 (N): H 8.293 8.293 8.298 -0.005 RESID 31 (D): N 121.229 121.229 120.427 0.802 RESID 31 (D): HA 4.623 4.623 4.596 0.027 RESID 31 (D): C 175.789 175.789 174.713 1.076 RESID 31 (D): CA 54.089 54.089 53.260 0.829 RESID 31 (D): CB 41.187 41.187 42.136 -0.949 RESID 31 (D): H 8.321 8.321 7.189 1.132 RESID 32 (D): N 120.919 120.919 123.909 -2.990 RESID 32 (D): HA 4.571 4.571 4.701 -0.130 RESID 32 (D): C 175.900 175.900 175.793 0.107 RESID 32 (D): CA 54.099 54.099 54.033 0.066 RESID 32 (D): CB 41.220 41.220 41.668 -0.448 RESID 32 (D): H 8.172 8.172 8.339 -0.167 RESID 33 (A): N 125.636 125.636 122.569 3.067 RESID 33 (A): HA 4.312 4.312 4.635 -0.323 RESID 33 (A): C 175.273 175.273 174.864 0.409 RESID 33 (A): CA 50.244 50.244 50.313 -0.069 RESID 33 (A): CB 17.832 17.832 19.977 -2.145 RESID 33 (A): H 8.305 8.305 8.217 0.088 RESID 34 (P): HA 4.401 4.401 4.424 -0.023 RESID 34 (P): C 177.252 177.252 177.920 -0.668 RESID 34 (P): CA 62.260 62.260 62.580 -0.320 RESID 34 (P): CB 32.131 32.131 32.051 0.080 RESID 35 (S): N 116.284 116.284 117.039 -0.755 RESID 35 (S): HA 4.182 4.182 4.195 -0.013 RESID 35 (S): C 175.934 175.934 175.672 0.262 RESID 35 (S): CA 59.585 59.585 60.700 -1.115 RESID 35 (S): CB 62.799 62.799 63.035 -0.236 RESID 35 (S): H 8.452 8.452 8.578 -0.126 RESID 36 (G): N 113.257 113.257 107.264 5.993 RESID 36 (G): C 173.991 173.991 172.813 1.178 RESID 36 (G): CA 44.949 44.949 44.207 0.742 RESID 36 (G): H 8.801 8.801 7.950 0.851 RESID 37 (A): N 122.946 122.946 126.517 -3.571 RESID 37 (A): HA 4.159 4.159 4.168 -0.009 RESID 37 (A): C 176.558 176.558 175.936 0.622 RESID 37 (A): CA 52.459 52.459 52.038 0.421 RESID 37 (A): CB 19.578 19.578 18.378 1.200 RESID 37 (A): H 7.470 7.470 7.476 -0.006 RESID 38 (T): N 108.158 108.158 114.845 -6.687 RESID 38 (T): HA 4.553 4.553 4.594 -0.041 RESID 38 (T): C 172.739 172.739 174.115 -1.376 RESID 38 (T): CA 58.579 58.579 59.332 -0.753 RESID 38 (T): CB 73.418 73.418 70.853 2.565 RESID 38 (T): H 8.120 8.120 7.855 0.265 RESID 39 (C): N 121.920 121.920 123.804 -1.884 RESID 39 (C): HA 3.854 3.854 4.246 -0.392 RESID 39 (C): C 177.830 177.830 176.206 1.624 RESID 39 (C): CA 57.700 57.700 59.915 -2.215 RESID 39 (C): CB 31.651 31.651 27.742 3.909 RESID 39 (C): H 8.402 8.402 8.561 -0.159 RESID 40 (R): N 128.436 128.436 129.498 -1.062 RESID 40 (R): HA 4.279 4.279 4.197 0.082 RESID 40 (R): C 175.168 175.168 176.131 -0.963 RESID 40 (R): CA 57.889 57.889 58.187 -0.298 RESID 40 (R): CB 30.305 30.305 29.770 0.535 RESID 40 (R): H 9.295 9.295 8.713 0.582 RESID 41 (I): N 122.242 122.242 119.040 3.202 RESID 41 (I): HA 4.136 4.136 4.192 -0.056 RESID 41 (I): C 176.481 176.481 177.218 -0.737 RESID 41 (I): CA 63.060 63.060 62.379 0.681 RESID 41 (I): CB 38.254 38.254 39.814 -1.560 RESID 41 (I): H 8.815 8.815 7.601 1.214 RESID 42 (C): N 117.531 117.531 116.807 0.724 RESID 42 (C): HA 4.935 4.935 4.501 0.434 RESID 42 (C): C 176.274 176.274 175.827 0.447 RESID 42 (C): CA 58.852 58.852 59.539 -0.687 RESID 42 (C): CB 31.660 31.660 28.738 2.922 RESID 42 (C): H 8.106 8.106 7.922 0.184 RESID 43 (R): N 117.857 117.857 119.149 -1.292 RESID 43 (R): HA 4.221 4.221 4.015 0.206 RESID 43 (R): C 174.812 174.812 175.133 -0.321 RESID 43 (R): CA 57.538 57.538 56.876 0.662 RESID 43 (R): CB 26.652 26.652 27.297 -0.645 RESID 43 (R): H 8.136 8.136 8.256 -0.120 RESID 44 (G): N 109.745 109.745 104.774 4.971 RESID 44 (G): C 173.989 173.989 172.776 1.213 RESID 44 (G): CA 43.553 43.553 43.410 0.143 RESID 44 (G): H 9.141 9.141 7.668 1.473 RESID 45 (E): N 118.809 118.809 121.428 -2.619 RESID 45 (E): HA 4.589 4.589 4.519 0.070 RESID 45 (E): C 178.579 178.579 177.369 1.210 RESID 45 (E): CA 55.749 55.749 56.599 -0.849 RESID 45 (E): CB 31.996 31.996 30.774 1.222 RESID 45 (E): H 8.590 8.590 8.682 -0.092 RESID 46 (A): N 124.112 124.112 125.216 -1.104 RESID 46 (A): HA 4.531 4.531 4.286 0.245 RESID 46 (A): C 177.412 177.412 177.494 -0.082 RESID 46 (A): CA 53.084 53.084 52.793 0.291 RESID 46 (A): CB 20.001 20.001 19.145 0.856 RESID 46 (A): H 9.026 9.026 8.453 0.573 RESID 47 (T): N 111.787 111.787 117.066 -5.279 RESID 47 (T): HA 4.680 4.680 4.400 0.280 RESID 47 (T): C 176.338 176.338 175.119 1.219 RESID 47 (T): CA 59.810 59.810 61.939 -2.129 RESID 47 (T): CB 71.694 71.694 69.936 1.758 RESID 47 (T): H 7.804 7.804 8.168 -0.364 RESID 48 (E): N 121.604 121.604 117.451 4.153 RESID 48 (E): HA 3.926 3.926 4.478 -0.552 RESID 48 (E): C 177.281 177.281 175.778 1.503 RESID 48 (E): CA 59.692 59.692 56.698 2.994 RESID 48 (E): CB 29.355 29.355 30.638 -1.283 RESID 48 (E): H 9.009 9.009 8.456 0.553 RESID 49 (D): N 113.640 113.640 118.112 -4.472 RESID 49 (D): HA 4.649 4.649 4.738 -0.089 RESID 49 (D): C 174.999 174.999 175.418 -0.419 RESID 49 (D): CA 53.704 53.704 54.783 -1.079 RESID 49 (D): CB 41.168 41.168 43.144 -1.976 RESID 49 (D): H 8.075 8.075 7.638 0.437 RESID 50 (N): N 119.280 119.280 118.291 0.989 RESID 50 (N): HA 5.226 5.226 5.079 0.147 RESID 50 (N): C 171.070 171.070 173.163 -2.093 RESID 50 (N): CA 50.175 50.175 50.744 -0.569 RESID 50 (N): CB 38.211 38.211 38.969 -0.758 RESID 50 (N): H 7.641 7.641 8.020 -0.379 RESID 51 (P): HA 4.598 4.598 4.235 0.363 RESID 51 (P): C 176.849 176.849 175.677 1.172 RESID 51 (P): CA 62.527 62.527 62.936 -0.409 RESID 51 (P): CB 32.930 32.930 32.006 0.924 RESID 52 (L): N 116.653 116.653 117.822 -1.169 RESID 52 (L): HA 4.583 4.583 5.241 -0.658 RESID 52 (L): C 176.268 176.268 177.123 -0.855 RESID 52 (L): CA 53.319 53.319 53.770 -0.451 RESID 52 (L): CB 43.616 43.616 45.130 -1.514 RESID 52 (L): H 8.229 8.229 8.183 0.046 RESID 53 (F): N 120.436 120.436 117.933 2.503 RESID 53 (F): HA 5.033 5.033 5.027 0.006 RESID 53 (F): C 174.355 174.355 172.741 1.614 RESID 53 (F): CA 56.115 56.115 56.025 0.090 RESID 53 (F): CB 41.775 41.775 40.758 1.017 RESID 53 (F): H 8.923 8.923 8.299 0.624 RESID 54 (H): N 117.573 117.573 116.734 0.839 RESID 54 (H): HA 5.625 5.625 4.899 0.726 RESID 54 (H): CA 50.628 50.628 51.332 -0.704 RESID 54 (H): CB 29.486 29.486 28.665 0.821 RESID 54 (H): H 9.032 9.032 7.850 1.182 RESID 55 (P): HA 4.594 4.594 4.839 -0.245 RESID 55 (P): C 174.796 174.796 176.106 -1.310 RESID 55 (P): CA 63.614 63.614 63.563 0.051 RESID 55 (P): CB 33.489 33.489 32.753 0.736 RESID 56 (C): N 119.946 119.946 116.474 3.472 RESID 56 (C): HA 5.086 5.086 4.737 0.349 RESID 56 (C): C 173.692 173.692 173.141 0.551 RESID 56 (C): CA 57.675 57.675 57.279 0.396 RESID 56 (C): CB 31.064 31.064 31.025 0.039 RESID 56 (C): H 8.001 8.001 7.894 0.107 RESID 57 (K): N 120.022 120.022 120.504 -0.482 RESID 57 (K): HA 4.421 4.421 4.581 -0.160 RESID 57 (K): C 177.379 177.379 177.526 -0.147 RESID 57 (K): CA 54.715 54.715 54.711 0.005 RESID 57 (K): CB 32.032 32.032 31.185 0.847 RESID 57 (K): H 8.129 8.129 8.400 -0.271 RESID 58 (C): N 125.382 125.382 118.247 7.135 RESID 58 (C): HA 3.975 3.975 4.160 -0.185 RESID 58 (C): C 174.748 174.748 175.124 -0.376 RESID 58 (C): CA 64.683 64.683 59.407 5.276 RESID 58 (C): CB 30.719 30.719 26.280 4.439 RESID 58 (C): H 8.527 8.527 8.344 0.183 RESID 59 (R): N 118.835 118.835 117.027 1.808 RESID 59 (R): HA 4.397 4.397 4.043 0.354 RESID 59 (R): C 176.564 176.564 175.885 0.679 RESID 59 (R): CA 54.013 54.013 56.265 -2.252 RESID 59 (R): CB 33.554 33.554 30.072 3.482 RESID 59 (R): H 8.180 8.180 7.620 0.560 RESID 60 (G): N 108.153 108.153 107.880 0.273 RESID 60 (G): C 176.734 176.734 175.526 1.208 RESID 60 (G): CA 46.212 46.212 45.720 0.492 RESID 60 (G): H 8.617 8.617 8.292 0.325 RESID 61 (S): HA 4.324 4.324 4.434 -0.110 RESID 61 (S): C 176.156 176.156 176.056 0.100 RESID 61 (S): CA 60.664 60.664 60.873 -0.209 RESID 61 (S): CB 62.866 62.866 63.159 -0.293 RESID 62 (I): N 114.512 114.512 116.320 -1.808 RESID 62 (I): HA 4.530 4.530 4.409 0.121 RESID 62 (I): C 173.973 173.973 174.521 -0.548 RESID 62 (I): CA 60.596 60.596 59.821 0.775 RESID 62 (I): CB 37.616 37.616 36.231 1.385 RESID 62 (I): H 7.270 7.270 7.480 -0.210 RESID 63 (K): N 119.938 119.938 119.330 0.608 RESID 63 (K): HA 3.497 3.497 4.139 -0.642 RESID 63 (K): C 175.475 175.475 175.169 0.306 RESID 63 (K): CA 57.972 57.972 56.429 1.543 RESID 63 (K): CB 34.642 34.642 32.673 1.968 RESID 63 (K): H 6.897 6.897 7.450 -0.553 RESID 64 (Y): N 113.838 113.838 118.945 -5.107 RESID 64 (Y): HA 5.445 5.445 5.401 0.044 RESID 64 (Y): C 176.068 176.068 174.835 1.233 RESID 64 (Y): CA 57.164 57.164 57.236 -0.072 RESID 64 (Y): CB 42.188 42.188 41.078 1.110 RESID 64 (Y): H 8.300 8.300 7.181 1.119 RESID 65 (M): N 115.571 115.571 116.513 -0.942 RESID 65 (M): HA 5.389 5.389 4.605 0.784 RESID 65 (M): C 175.847 175.847 174.794 1.053 RESID 65 (M): CA 54.978 54.978 54.908 0.070 RESID 65 (M): CB 38.759 38.759 37.854 0.905 RESID 65 (M): H 9.058 9.058 8.522 0.536 RESID 66 (H): N 122.384 122.384 121.292 1.092 RESID 66 (H): HA 5.197 5.197 4.790 0.407 RESID 66 (H): CA 57.260 57.260 56.601 0.659 RESID 66 (H): CB 32.631 32.631 30.586 2.045 RESID 66 (H): H 8.815 8.815 8.394 0.421 RESID 67 (E): N 124.765 124.765 125.971 -1.206 RESID 67 (E): HA 3.835 3.835 4.105 -0.270 RESID 67 (E): C 178.256 178.256 178.015 0.241 RESID 67 (E): CA 60.618 60.618 60.411 0.207 RESID 67 (E): CB 29.700 29.700 29.802 -0.102 RESID 67 (E): H 9.641 9.641 8.813 0.828 RESID 68 (S): N 113.370 113.370 115.351 -1.981 RESID 68 (S): HA 4.152 4.152 4.114 0.038 RESID 68 (S): C 178.002 178.002 176.371 1.631 RESID 68 (S): CA 61.362 61.362 61.715 -0.353 RESID 68 (S): CB 61.452 61.452 62.742 -1.290 RESID 68 (S): H 8.955 8.955 7.895 1.060 RESID 69 (C): N 122.727 122.727 121.177 1.550 RESID 69 (C): HA 4.160 4.160 4.308 -0.148 RESID 69 (C): C 177.115 177.115 177.283 -0.168 RESID 69 (C): CA 63.019 63.019 62.557 0.462 RESID 69 (C): CB 29.086 29.086 25.740 3.346 RESID 69 (C): H 6.920 6.920 8.268 -1.348 RESID 70 (L): N 122.241 122.241 122.454 -0.213 RESID 70 (L): HA 4.347 4.347 4.209 0.138 RESID 70 (L): C 178.544 178.544 178.329 0.215 RESID 70 (L): CA 58.577 58.577 58.178 0.399 RESID 70 (L): CB 41.451 41.451 41.902 -0.451 RESID 70 (L): H 8.262 8.262 8.330 -0.068 RESID 71 (L): N 119.025 119.025 118.416 0.609 RESID 71 (L): HA 4.122 4.122 3.660 0.462 RESID 71 (L): C 180.508 180.508 179.564 0.944 RESID 71 (L): CA 58.220 58.220 57.779 0.441 RESID 71 (L): CB 40.824 40.824 41.400 -0.576 RESID 71 (L): H 8.462 8.462 8.067 0.395 RESID 72 (E): N 120.884 120.884 118.491 2.393 RESID 72 (E): HA 4.173 4.173 4.167 0.006 RESID 72 (E): C 179.009 179.009 178.686 0.323 RESID 72 (E): CA 59.167 59.167 59.011 0.156 RESID 72 (E): CB 29.528 29.528 29.541 -0.013 RESID 72 (E): H 8.180 8.180 8.126 0.054 RESID 73 (W): N 123.815 123.815 122.733 1.082 RESID 73 (W): HA 4.375 4.375 4.392 -0.017 RESID 73 (W): C 179.478 179.478 178.581 0.897 RESID 73 (W): CA 61.361 61.361 61.345 0.016 RESID 73 (W): CB 27.913 27.913 29.810 -1.897 RESID 73 (W): H 8.402 8.402 8.350 0.052 RESID 74 (V): N 119.873 119.873 113.970 5.903 RESID 74 (V): HA 3.060 3.060 3.554 -0.494 RESID 74 (V): C 178.383 178.383 177.941 0.442 RESID 74 (V): CA 66.676 66.676 65.471 1.206 RESID 74 (V): CB 31.652 31.652 30.621 1.031 RESID 74 (V): H 8.941 8.941 8.445 0.496 RESID 75 (A): N 121.564 121.564 123.829 -2.265 RESID 75 (A): HA 4.236 4.236 4.201 0.035 RESID 75 (A): C 181.503 181.503 179.759 1.744 RESID 75 (A): CA 54.882 54.882 54.377 0.505 RESID 75 (A): CB 17.722 17.722 18.532 -0.809 RESID 75 (A): H 7.948 7.948 7.495 0.453 RESID 76 (S): N 115.689 115.689 113.607 2.082 RESID 76 (S): HA 4.300 4.300 4.268 0.032 RESID 76 (S): C 174.997 174.997 175.351 -0.354 RESID 76 (S): CA 60.689 60.689 60.602 0.087 RESID 76 (S): CB 62.845 62.845 62.847 -0.002 RESID 76 (S): H 8.033 8.033 7.865 0.168 RESID 77 (K): N 120.718 120.718 119.920 0.798 RESID 77 (K): HA 4.196 4.196 4.212 -0.016 RESID 77 (K): C 175.996 175.996 176.311 -0.315 RESID 77 (K): CA 55.087 55.087 55.135 -0.048 RESID 77 (K): CB 31.598 31.598 31.605 -0.007 RESID 77 (K): H 7.275 7.275 7.234 0.041 RESID 78 (N): N 115.506 115.506 114.845 0.661 RESID 78 (N): HA 4.347 4.347 4.280 0.067 RESID 78 (N): C 174.093 174.093 174.221 -0.128 RESID 78 (N): CA 54.062 54.062 54.789 -0.727 RESID 78 (N): CB 37.094 37.094 37.188 -0.094 RESID 78 (N): H 8.044 8.044 7.874 0.170 RESID 79 (I): N 118.216 118.216 120.468 -2.252 RESID 79 (I): HA 4.032 4.032 4.204 -0.172 RESID 79 (I): C 174.860 174.860 175.393 -0.533 RESID 79 (I): CA 60.386 60.386 60.641 -0.255 RESID 79 (I): CB 39.354 39.354 38.420 0.934 RESID 79 (I): H 7.235 7.235 7.562 -0.327 RESID 80 (D): N 125.623 125.623 127.717 -2.094 RESID 80 (D): HA 4.661 4.661 4.744 -0.083 RESID 80 (D): C 176.862 176.862 177.580 -0.718 RESID 80 (D): CA 52.630 52.630 52.742 -0.112 RESID 80 (D): CB 40.613 40.613 40.815 -0.202 RESID 80 (D): H 8.397 8.397 8.592 -0.195 RESID 81 (I): N 120.855 120.855 123.242 -2.387 RESID 81 (I): HA 4.086 4.086 4.102 -0.016 RESID 81 (I): C 175.942 175.942 176.600 -0.658 RESID 81 (I): CA 61.676 61.676 62.969 -1.293 RESID 81 (I): CB 38.026 38.026 37.684 0.342 RESID 81 (I): H 8.107 8.107 8.409 -0.302 RESID 82 (S): N 117.630 117.630 115.176 2.454 RESID 82 (S): HA 4.296 4.296 4.411 -0.115 RESID 82 (S): C 174.374 174.374 174.970 -0.596 RESID 82 (S): CA 59.630 59.630 59.891 -0.261 RESID 82 (S): CB 63.682 63.682 63.812 -0.130 RESID 82 (S): H 8.487 8.487 8.336 0.151 RESID 83 (K): N 123.270 123.270 122.038 1.232 RESID 83 (K): HA 4.642 4.642 4.659 -0.017 RESID 83 (K): C 174.067 174.067 175.586 -1.519 RESID 83 (K): CA 53.418 53.418 53.355 0.062 RESID 83 (K): CB 32.686 32.686 31.684 1.002 RESID 83 (K): H 7.303 7.303 7.528 -0.225 RESID 84 (P): HA 4.364 4.364 4.556 -0.192 RESID 84 (P): C 177.882 177.882 177.336 0.546 RESID 84 (P): CA 63.404 63.404 63.828 -0.424 RESID 84 (P): CB 31.851 31.851 31.616 0.235 RESID 85 (G): N 110.824 110.824 107.204 3.620 RESID 85 (G): C 174.369 174.369 174.266 0.103 RESID 85 (G): CA 45.423 45.423 44.281 1.143 RESID 85 (G): H 8.734 8.734 8.176 0.558 RESID 86 (A): N 123.451 123.451 123.490 -0.039 RESID 86 (A): HA 4.196 4.196 4.231 -0.035 RESID 86 (A): C 176.903 176.903 176.130 0.773 RESID 86 (A): CA 52.738 52.738 52.734 0.004 RESID 86 (A): CB 19.474 19.474 19.527 -0.053 RESID 86 (A): H 7.758 7.758 7.637 0.121 RESID 87 (D): N 121.067 121.067 122.184 -1.117 RESID 87 (D): HA 4.673 4.673 4.652 0.021 RESID 87 (D): C 175.099 175.099 176.167 -1.068 RESID 87 (D): CA 53.589 53.589 54.199 -0.610 RESID 87 (D): CB 41.569 41.569 40.919 0.650 RESID 87 (D): H 8.337 8.337 8.536 -0.199 RESID 88 (V): N 122.712 122.712 117.951 4.761 RESID 88 (V): HA 4.143 4.143 4.025 0.118 RESID 88 (V): C 174.514 174.514 175.413 -0.899 RESID 88 (V): CA 61.651 61.651 61.586 0.066 RESID 88 (V): CB 32.922 32.922 30.072 2.850 RESID 88 (V): H 8.540 8.540 8.198 0.342 RESID 89 (K): N 125.461 125.461 121.084 4.377 RESID 89 (K): HA 4.776 4.776 4.114 0.662 RESID 89 (K): C 175.938 175.938 176.775 -0.837 RESID 89 (K): CA 54.478 54.478 56.594 -2.116 RESID 89 (K): CB 34.941 34.941 32.909 2.032 RESID 89 (K): H 8.462 8.462 7.579 0.883 RESID 90 (C): N 124.380 124.380 125.479 -1.099 RESID 90 (C): HA 4.183 4.183 4.589 -0.406 RESID 90 (C): C 177.351 177.351 175.264 2.087 RESID 90 (C): CA 60.039 60.039 60.288 -0.249 RESID 90 (C): CB 31.778 31.778 29.224 2.554 RESID 90 (C): H 8.317 8.317 8.645 -0.328 RESID 91 (D): N 128.191 128.191 121.322 6.869 RESID 91 (D): HA 4.424 4.424 4.927 -0.503 RESID 91 (D): C 174.681 174.681 176.597 -1.916 RESID 91 (D): CA 56.060 56.060 55.457 0.603 RESID 91 (D): CB 40.807 40.807 41.899 -1.092 RESID 91 (D): H 8.561 8.561 8.947 -0.386 RESID 92 (I): N 122.766 122.766 121.550 1.216 RESID 92 (I): HA 3.879 3.879 4.081 -0.202 RESID 92 (I): C 176.680 176.680 177.423 -0.743 RESID 92 (I): CA 63.083 63.083 63.937 -0.854 RESID 92 (I): CB 38.183 38.183 38.821 -0.638 RESID 92 (I): H 9.424 9.424 8.271 1.153 RESID 93 (C): N 117.960 117.960 114.711 3.249 RESID 93 (C): HA 4.622 4.622 4.736 -0.114 RESID 93 (C): C 176.641 176.641 175.307 1.334 RESID 93 (C): CA 58.994 58.994 57.128 1.866 RESID 93 (C): CB 30.841 30.841 28.185 2.656 RESID 93 (C): H 8.272 8.272 8.053 0.219 RESID 94 (H): N 114.083 114.083 118.121 -4.038 RESID 94 (H): HA 4.642 4.642 4.277 0.365 RESID 94 (H): CA 56.845 56.845 57.184 -0.338 RESID 94 (H): CB 26.048 26.048 27.745 -1.697 RESID 94 (H): H 7.147 7.147 8.443 -1.296 RESID 95 (Y): N 122.437 122.437 119.186 3.251 RESID 95 (Y): HA 4.848 4.848 4.566 0.282 RESID 95 (Y): C 173.495 173.495 174.234 -0.739 RESID 95 (Y): CA 57.345 57.345 57.094 0.251 RESID 95 (Y): CB 39.716 39.716 38.381 1.335 RESID 95 (Y): H 8.587 8.587 7.789 0.798 RESID 96 (P): HA 4.568 4.568 4.388 0.180 RESID 96 (P): C 175.398 175.398 175.448 -0.050 RESID 96 (P): CA 62.599 62.599 63.167 -0.569 RESID 96 (P): CB 31.939 31.939 32.251 -0.312 RESID 97 (I): N 123.907 123.907 121.343 2.564 RESID 97 (I): HA 4.004 4.004 4.945 -0.941 RESID 97 (I): C 175.667 175.667 175.423 0.244 RESID 97 (I): CA 60.285 60.285 59.981 0.304 RESID 97 (I): CB 38.237 38.237 40.088 -1.851 RESID 97 (I): H 8.293 8.293 8.425 -0.132 RESID 98 (Q): N 127.110 127.110 125.417 1.693 RESID 98 (Q): HA 4.474 4.474 4.406 0.068 RESID 98 (Q): C 174.202 174.202 174.247 -0.045 RESID 98 (Q): CA 54.365 54.365 54.509 -0.144 RESID 98 (Q): CB 30.049 30.049 31.186 -1.137 RESID 98 (Q): H 8.797 8.797 8.507 0.290 RESID 99 (F): N 121.948 121.948 116.833 5.115 RESID 99 (F): HA 4.537 4.537 4.911 -0.374 RESID 99 (F): C 175.135 175.135 174.719 0.416 RESID 99 (F): CA 57.737 57.737 56.748 0.989 RESID 99 (F): CB 40.166 40.166 39.895 0.271 RESID 99 (F): H 8.324 8.324 7.714 0.610 RESID 100 (K): N 122.365 122.365 119.959 2.406 RESID 100 (K): HA 4.317 4.317 4.841 -0.524 RESID 100 (K): C 175.645 175.645 175.118 0.527 RESID 100 (K): CA 56.193 56.193 55.780 0.413 RESID 100 (K): CB 33.126 33.126 34.986 -1.861 RESID 100 (K): H 8.327 8.327 7.905 0.422 N HA C CA CB H RESID 21 (N): -0.138 -0.194 0.479 0.457 -0.598 0.437 RESID 22 (E): 2.229 0.119 1.111 -0.454 0.255 -0.063 RESID 23 (E): 2.183 -0.184 2.017 0.381 -0.841 0.104 RESID 24 (T): -1.993 -0.102 0.890 -0.372 -0.048 -0.072 RESID 25 (D): 3.942 0.168 0.306 -0.912 0.844 -0.204 RESID 26 (T): 2.236 0.038 -0.008 0.590 1.889 -0.020 RESID 27 (A): 2.201 -0.013 0.553 0.463 -0.209 0.376 RESID 28 (T): -0.929 -0.344 0.753 0.099 -0.292 -0.047 RESID 29 (F): -3.691 0.238 -0.733 -1.582 0.062 -0.557 RESID 30 (N): -2.333 0.062 1.565 0.435 0.251 -0.005 RESID 31 (D): 0.802 0.027 1.076 0.829 -0.949 1.132 RESID 32 (D): -2.990 -0.130 0.107 0.066 -0.448 -0.167 RESID 33 (A): 3.067 -0.323 0.409 -0.069 -2.145 0.088 RESID 34 (P): ----- -0.023 -0.668 -0.320 0.080 ----- RESID 35 (S): -0.755 -0.013 0.262 -1.115 -0.236 -0.126 RESID 36 (G): 5.993 ----- 1.178 0.742 ----- 0.851 RESID 37 (A): -3.571 -0.009 0.622 0.421 1.200 -0.006 RESID 38 (T): -6.687 -0.041 -1.376 -0.753 2.565 0.265 RESID 39 (C): -1.884 -0.392 1.624 -2.215 3.909 -0.159 RESID 40 (R): -1.062 0.082 -0.963 -0.298 0.535 0.582 RESID 41 (I): 3.202 -0.056 -0.737 0.681 -1.560 1.214 RESID 42 (C): 0.724 0.434 0.447 -0.687 2.922 0.184 RESID 43 (R): -1.292 0.206 -0.321 0.662 -0.645 -0.120 RESID 44 (G): 4.971 ----- 1.213 0.143 ----- 1.473 RESID 45 (E): -2.619 0.070 1.210 -0.849 1.222 -0.092 RESID 46 (A): -1.104 0.245 -0.082 0.291 0.856 0.573 RESID 47 (T): -5.279 0.280 1.219 -2.129 1.758 -0.364 RESID 48 (E): 4.153 -0.552 1.503 2.994 -1.283 0.553 RESID 49 (D): -4.472 -0.089 -0.419 -1.079 -1.976 0.437 RESID 50 (N): 0.989 0.147 -2.093 -0.569 -0.758 -0.379 RESID 51 (P): ----- 0.363 1.172 -0.409 0.924 ----- RESID 52 (L): -1.169 -0.658 -0.855 -0.451 -1.514 0.046 RESID 53 (F): 2.503 0.006 1.614 0.090 1.017 0.624 RESID 54 (H): 0.839 0.726 ----- -0.704 0.821 1.182 RESID 55 (P): ----- -0.245 -1.310 0.051 0.736 ----- RESID 56 (C): 3.472 0.349 0.551 0.396 0.039 0.107 RESID 57 (K): -0.482 -0.160 -0.147 0.005 0.847 -0.271 RESID 58 (C): 7.135 -0.185 -0.376 5.276 4.439 0.183 RESID 59 (R): 1.808 0.354 0.679 -2.252 3.482 0.560 RESID 60 (G): 0.273 ----- 1.208 0.492 ----- 0.325 RESID 61 (S): ----- -0.110 0.100 -0.209 -0.293 ----- RESID 62 (I): -1.808 0.121 -0.548 0.775 1.385 -0.210 RESID 63 (K): 0.608 -0.642 0.306 1.543 1.968 -0.553 RESID 64 (Y): -5.107 0.044 1.233 -0.072 1.110 1.119 RESID 65 (M): -0.942 0.784 1.053 0.070 0.905 0.536 RESID 66 (H): 1.092 0.407 ----- 0.659 2.045 0.421 RESID 67 (E): -1.206 -0.270 0.241 0.207 -0.102 0.828 RESID 68 (S): -1.981 0.038 1.631 -0.353 -1.290 1.060 RESID 69 (C): 1.550 -0.148 -0.168 0.462 3.346 -1.348 RESID 70 (L): -0.213 0.138 0.215 0.399 -0.451 -0.068 RESID 71 (L): 0.609 0.462 0.944 0.441 -0.576 0.395 RESID 72 (E): 2.393 0.006 0.323 0.156 -0.013 0.054 RESID 73 (W): 1.082 -0.017 0.897 0.016 -1.897 0.052 RESID 74 (V): 5.903 -0.494 0.442 1.206 1.031 0.496 RESID 75 (A): -2.265 0.035 1.744 0.505 -0.809 0.453 RESID 76 (S): 2.082 0.032 -0.354 0.087 -0.002 0.168 RESID 77 (K): 0.798 -0.016 -0.315 -0.048 -0.007 0.041 RESID 78 (N): 0.661 0.067 -0.128 -0.727 -0.094 0.170 RESID 79 (I): -2.252 -0.172 -0.533 -0.255 0.934 -0.327 RESID 80 (D): -2.094 -0.083 -0.718 -0.112 -0.202 -0.195 RESID 81 (I): -2.387 -0.016 -0.658 -1.293 0.342 -0.302 RESID 82 (S): 2.454 -0.115 -0.596 -0.261 -0.130 0.151 RESID 83 (K): 1.232 -0.017 -1.519 0.062 1.002 -0.225 RESID 84 (P): ----- -0.192 0.546 -0.424 0.235 ----- RESID 85 (G): 3.620 ----- 0.103 1.143 ----- 0.558 RESID 86 (A): -0.039 -0.035 0.773 0.004 -0.053 0.121 RESID 87 (D): -1.117 0.021 -1.068 -0.610 0.650 -0.199 RESID 88 (V): 4.761 0.118 -0.899 0.066 2.850 0.342 RESID 89 (K): 4.377 0.662 -0.837 -2.116 2.032 0.883 RESID 90 (C): -1.099 -0.406 2.087 -0.249 2.554 -0.328 RESID 91 (D): 6.869 -0.503 -1.916 0.603 -1.092 -0.386 RESID 92 (I): 1.216 -0.202 -0.743 -0.854 -0.638 1.153 RESID 93 (C): 3.249 -0.114 1.334 1.866 2.656 0.219 RESID 94 (H): -4.038 0.365 ----- -0.338 -1.697 -1.296 RESID 95 (Y): 3.251 0.282 -0.739 0.251 1.335 0.798 RESID 96 (P): ----- 0.180 -0.050 -0.569 -0.312 ----- RESID 97 (I): 2.564 -0.941 0.244 0.304 -1.851 -0.132 RESID 98 (Q): 1.693 0.068 -0.045 -0.144 -1.137 0.290 RESID 99 (F): 5.115 -0.374 0.416 0.989 0.271 0.610 RESID 100 (K): 2.406 -0.524 0.527 0.413 -1.861 0.422 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 75 Average Difference: -0.615 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 85 Average Difference: 0.023 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 78 Average Difference: -0.228 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 81 Average Difference: -0.026 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 77 Average Difference: -0.385 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 75 Average Difference: -0.186 +/- 0.526 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 124.840 2.820 RESID 20 (A): HA 4.316 4.316 4.402 -0.086 RESID 20 (A): C 177.290 177.290 176.620 0.670 RESID 20 (A): CA 52.150 52.150 53.128 -0.978 RESID 20 (A): CB 19.264 19.264 17.492 1.772 RESID 20 (A): H 8.390 8.390 8.593 -0.203 RESID 21 (N): N 118.023 118.023 117.774 0.249 RESID 21 (N): HA 4.611 4.611 4.711 -0.100 RESID 21 (N): C 175.171 175.171 175.111 0.060 RESID 21 (N): CA 53.209 53.209 53.308 -0.099 RESID 21 (N): CB 38.804 38.804 39.640 -0.836 RESID 21 (N): H 8.393 8.393 8.384 0.009 RESID 22 (E): N 121.629 121.629 119.191 2.438 RESID 22 (E): HA 4.254 4.254 4.551 -0.297 RESID 22 (E): C 176.534 176.534 174.338 2.196 RESID 22 (E): CA 56.771 56.771 55.935 0.836 RESID 22 (E): CB 30.126 30.126 31.259 -1.133 RESID 22 (E): H 8.446 8.446 7.603 0.843 RESID 23 (E): N 121.889 121.889 119.558 2.331 RESID 23 (E): HA 4.360 4.360 4.501 -0.141 RESID 23 (E): C 176.767 176.767 175.758 1.009 RESID 23 (E): CA 56.591 56.591 56.179 0.411 RESID 23 (E): CB 30.158 30.158 32.000 -1.842 RESID 23 (E): H 8.448 8.448 8.437 0.011 RESID 24 (T): N 114.661 114.661 113.353 1.308 RESID 24 (T): HA 4.319 4.319 4.590 -0.271 RESID 24 (T): C 174.398 174.398 174.608 -0.210 RESID 24 (T): CA 62.010 62.010 61.869 0.141 RESID 24 (T): CB 69.692 69.692 69.693 -0.001 RESID 24 (T): H 8.142 8.142 8.351 -0.209 RESID 25 (D): N 122.994 122.994 122.132 0.862 RESID 25 (D): HA 4.674 4.674 4.463 0.211 RESID 25 (D): C 176.497 176.497 177.907 -1.410 RESID 25 (D): CA 54.449 54.449 55.666 -1.217 RESID 25 (D): CB 41.153 41.153 40.846 0.307 RESID 25 (D): H 8.444 8.444 8.439 0.005 RESID 26 (T): N 114.547 114.547 111.106 3.441 RESID 26 (T): HA 4.231 4.231 4.333 -0.102 RESID 26 (T): C 174.566 174.566 173.788 0.778 RESID 26 (T): CA 62.002 62.002 61.523 0.479 RESID 26 (T): CB 69.434 69.434 68.014 1.420 RESID 26 (T): H 8.090 8.090 8.191 -0.101 RESID 27 (A): N 126.213 126.213 123.684 2.529 RESID 27 (A): HA 4.323 4.323 4.563 -0.240 RESID 27 (A): C 177.797 177.797 175.457 2.340 RESID 27 (A): CA 52.670 52.670 52.012 0.658 RESID 27 (A): CB 19.160 19.160 21.172 -2.012 RESID 27 (A): H 8.277 8.277 7.564 0.713 RESID 28 (T): N 112.647 112.647 113.501 -0.854 RESID 28 (T): HA 4.252 4.252 4.759 -0.507 RESID 28 (T): C 174.285 174.285 173.587 0.698 RESID 28 (T): CA 61.637 61.637 61.836 -0.199 RESID 28 (T): CB 69.801 69.801 69.935 -0.134 RESID 28 (T): H 7.968 7.968 7.853 0.115 RESID 29 (F): N 121.941 121.941 122.006 -0.065 RESID 29 (F): HA 4.596 4.596 4.923 -0.327 RESID 29 (F): C 175.273 175.273 175.435 -0.162 RESID 29 (F): CA 57.719 57.719 57.866 -0.147 RESID 29 (F): CB 39.506 39.506 40.342 -0.836 RESID 29 (F): H 8.170 8.170 8.451 -0.281 RESID 30 (N): N 120.233 120.233 119.028 1.205 RESID 30 (N): HA 4.648 4.648 4.467 0.181 RESID 30 (N): C 174.482 174.482 175.745 -1.263 RESID 30 (N): CA 53.332 53.332 54.874 -1.542 RESID 30 (N): CB 39.053 39.053 38.617 0.436 RESID 30 (N): H 8.293 8.293 8.154 0.139 RESID 31 (D): N 121.229 121.229 118.000 3.229 RESID 31 (D): HA 4.623 4.623 4.745 -0.122 RESID 31 (D): C 175.789 175.789 175.926 -0.137 RESID 31 (D): CA 54.089 54.089 53.556 0.533 RESID 31 (D): CB 41.187 41.187 40.613 0.574 RESID 31 (D): H 8.321 8.321 8.026 0.295 RESID 32 (D): N 120.919 120.919 119.225 1.694 RESID 32 (D): HA 4.571 4.571 4.479 0.092 RESID 32 (D): C 175.900 175.900 176.080 -0.180 RESID 32 (D): CA 54.099 54.099 54.169 -0.070 RESID 32 (D): CB 41.220 41.220 40.948 0.272 RESID 32 (D): H 8.172 8.172 8.357 -0.185 RESID 33 (A): N 125.636 125.636 123.715 1.921 RESID 33 (A): HA 4.312 4.312 4.404 -0.092 RESID 33 (A): C 175.273 175.273 176.119 -0.846 RESID 33 (A): CA 50.244 50.244 50.814 -0.570 RESID 33 (A): CB 17.832 17.832 18.624 -0.792 RESID 33 (A): H 8.305 8.305 8.191 0.114 RESID 34 (P): HA 4.401 4.401 4.349 0.052 RESID 34 (P): C 177.252 177.252 177.340 -0.088 RESID 34 (P): CA 62.260 62.260 62.527 -0.267 RESID 34 (P): CB 32.131 32.131 32.213 -0.082 RESID 35 (S): N 116.284 116.284 115.430 0.854 RESID 35 (S): HA 4.182 4.182 4.381 -0.199 RESID 35 (S): C 175.934 175.934 175.000 0.934 RESID 35 (S): CA 59.585 59.585 59.083 0.502 RESID 35 (S): CB 62.799 62.799 63.292 -0.493 RESID 35 (S): H 8.452 8.452 8.343 0.109 RESID 36 (G): N 113.257 113.257 109.597 3.660 RESID 36 (G): C 173.991 173.991 172.958 1.033 RESID 36 (G): CA 44.949 44.949 44.479 0.470 RESID 36 (G): H 8.801 8.801 7.897 0.904 RESID 37 (A): N 122.946 122.946 123.676 -0.730 RESID 37 (A): HA 4.159 4.159 4.275 -0.116 RESID 37 (A): C 176.558 176.558 175.895 0.663 RESID 37 (A): CA 52.459 52.459 51.867 0.592 RESID 37 (A): CB 19.578 19.578 19.142 0.436 RESID 37 (A): H 7.470 7.470 7.485 -0.015 RESID 38 (T): N 108.158 108.158 109.324 -1.166 RESID 38 (T): HA 4.553 4.553 4.805 -0.252 RESID 38 (T): C 172.739 172.739 174.383 -1.644 RESID 38 (T): CA 58.579 58.579 59.079 -0.500 RESID 38 (T): CB 73.418 73.418 71.713 1.705 RESID 38 (T): H 8.120 8.120 7.859 0.261 RESID 39 (C): N 121.920 121.920 125.135 -3.215 RESID 39 (C): HA 3.854 3.854 4.222 -0.368 RESID 39 (C): C 177.830 177.830 176.503 1.327 RESID 39 (C): CA 57.700 57.700 58.742 -1.042 RESID 39 (C): CB 31.651 31.651 27.758 3.893 RESID 39 (C): H 8.402 8.402 8.854 -0.452 RESID 40 (R): N 128.436 128.436 129.143 -0.707 RESID 40 (R): HA 4.279 4.279 4.146 0.133 RESID 40 (R): C 175.168 175.168 176.593 -1.425 RESID 40 (R): CA 57.889 57.889 57.951 -0.062 RESID 40 (R): CB 30.305 30.305 29.569 0.737 RESID 40 (R): H 9.295 9.295 8.656 0.639 RESID 41 (I): N 122.242 122.242 118.126 4.116 RESID 41 (I): HA 4.136 4.136 4.029 0.107 RESID 41 (I): C 176.481 176.481 177.180 -0.699 RESID 41 (I): CA 63.060 63.060 62.804 0.256 RESID 41 (I): CB 38.254 38.254 39.213 -0.959 RESID 41 (I): H 8.815 8.815 7.516 1.299 RESID 42 (C): N 117.531 117.531 115.048 2.483 RESID 42 (C): HA 4.935 4.935 4.892 0.043 RESID 42 (C): C 176.274 176.274 175.276 0.998 RESID 42 (C): CA 58.852 58.852 58.407 0.445 RESID 42 (C): CB 31.660 31.660 30.326 1.334 RESID 42 (C): H 8.106 8.106 7.856 0.250 RESID 43 (R): N 117.857 117.857 117.615 0.242 RESID 43 (R): HA 4.221 4.221 4.126 0.095 RESID 43 (R): C 174.812 174.812 175.609 -0.797 RESID 43 (R): CA 57.538 57.538 56.558 0.980 RESID 43 (R): CB 26.652 26.652 26.377 0.275 RESID 43 (R): H 8.136 8.136 8.584 -0.448 RESID 44 (G): N 109.745 109.745 106.869 2.876 RESID 44 (G): C 173.989 173.989 173.322 0.667 RESID 44 (G): CA 43.553 43.553 43.667 -0.114 RESID 44 (G): H 9.141 9.141 7.700 1.441 RESID 45 (E): N 118.809 118.809 120.651 -1.842 RESID 45 (E): HA 4.589 4.589 4.776 -0.187 RESID 45 (E): C 178.579 178.579 176.788 1.791 RESID 45 (E): CA 55.749 55.749 56.013 -0.264 RESID 45 (E): CB 31.996 31.996 31.141 0.855 RESID 45 (E): H 8.590 8.590 8.580 0.010 RESID 46 (A): N 124.112 124.112 123.118 0.994 RESID 46 (A): HA 4.531 4.531 4.506 0.025 RESID 46 (A): C 177.412 177.412 177.415 -0.003 RESID 46 (A): CA 53.084 53.084 52.069 1.015 RESID 46 (A): CB 20.001 20.001 19.125 0.876 RESID 46 (A): H 9.026 9.026 8.246 0.780 RESID 47 (T): N 111.787 111.787 115.555 -3.768 RESID 47 (T): HA 4.680 4.680 4.742 -0.062 RESID 47 (T): C 176.338 176.338 175.198 1.140 RESID 47 (T): CA 59.810 59.810 59.454 0.356 RESID 47 (T): CB 71.694 71.694 71.207 0.487 RESID 47 (T): H 7.804 7.804 7.931 -0.127 RESID 48 (E): N 121.604 121.604 119.068 2.536 RESID 48 (E): HA 3.926 3.926 4.240 -0.314 RESID 48 (E): C 177.281 177.281 176.405 0.876 RESID 48 (E): CA 59.692 59.692 57.958 1.734 RESID 48 (E): CB 29.355 29.355 29.336 0.019 RESID 48 (E): H 9.009 9.009 8.698 0.311 RESID 49 (D): N 113.640 113.640 116.961 -3.321 RESID 49 (D): HA 4.649 4.649 4.573 0.076 RESID 49 (D): C 174.999 174.999 176.061 -1.062 RESID 49 (D): CA 53.704 53.704 53.937 -0.233 RESID 49 (D): CB 41.168 41.168 41.208 -0.040 RESID 49 (D): H 8.075 8.075 7.931 0.144 RESID 50 (N): N 119.280 119.280 119.061 0.219 RESID 50 (N): HA 5.226 5.226 5.148 0.078 RESID 50 (N): C 171.070 171.070 173.049 -1.979 RESID 50 (N): CA 50.175 50.175 50.486 -0.311 RESID 50 (N): CB 38.211 38.211 39.326 -1.115 RESID 50 (N): H 7.641 7.641 7.683 -0.042 RESID 51 (P): HA 4.598 4.598 4.448 0.150 RESID 51 (P): C 176.849 176.849 176.119 0.730 RESID 51 (P): CA 62.527 62.527 63.262 -0.735 RESID 51 (P): CB 32.930 32.930 32.564 0.366 RESID 52 (L): N 116.653 116.653 119.503 -2.850 RESID 52 (L): HA 4.583 4.583 5.100 -0.517 RESID 52 (L): C 176.268 176.268 177.265 -0.997 RESID 52 (L): CA 53.319 53.319 54.211 -0.892 RESID 52 (L): CB 43.616 43.616 43.606 0.010 RESID 52 (L): H 8.229 8.229 8.289 -0.060 RESID 53 (F): N 120.436 120.436 121.131 -0.695 RESID 53 (F): HA 5.033 5.033 5.135 -0.102 RESID 53 (F): C 174.355 174.355 172.948 1.407 RESID 53 (F): CA 56.115 56.115 56.029 0.086 RESID 53 (F): CB 41.775 41.775 41.401 0.374 RESID 53 (F): H 8.923 8.923 8.227 0.696 RESID 54 (H): N 117.573 117.573 117.539 0.034 RESID 54 (H): HA 5.625 5.625 4.932 0.693 RESID 54 (H): CA 50.628 50.628 51.995 -1.367 RESID 54 (H): CB 29.486 29.486 29.591 -0.105 RESID 54 (H): H 9.032 9.032 8.213 0.819 RESID 55 (P): HA 4.594 4.594 4.535 0.059 RESID 55 (P): C 174.796 174.796 176.405 -1.609 RESID 55 (P): CA 63.614 63.614 64.236 -0.622 RESID 55 (P): CB 33.489 33.489 32.259 1.230 RESID 56 (C): N 119.946 119.946 115.548 4.398 RESID 56 (C): HA 5.086 5.086 4.656 0.430 RESID 56 (C): C 173.692 173.692 173.686 0.006 RESID 56 (C): CA 57.675 57.675 56.517 1.158 RESID 56 (C): CB 31.064 31.064 31.025 0.039 RESID 56 (C): H 8.001 8.001 7.996 0.005 RESID 57 (K): N 120.022 120.022 121.608 -1.586 RESID 57 (K): HA 4.421 4.421 4.303 0.118 RESID 57 (K): C 177.379 177.379 175.713 1.666 RESID 57 (K): CA 54.715 54.715 54.536 0.179 RESID 57 (K): CB 32.032 32.032 30.767 1.265 RESID 57 (K): H 8.129 8.129 8.387 -0.258 RESID 58 (C): N 125.382 125.382 117.347 8.035 RESID 58 (C): HA 3.975 3.975 4.132 -0.157 RESID 58 (C): C 174.748 174.748 174.978 -0.230 RESID 58 (C): CA 64.683 64.683 58.931 5.752 RESID 58 (C): CB 30.719 30.719 26.770 3.949 RESID 58 (C): H 8.527 8.527 8.011 0.516 RESID 59 (R): N 118.835 118.835 120.068 -1.233 RESID 59 (R): HA 4.397 4.397 3.828 0.569 RESID 59 (R): C 176.564 176.564 175.681 0.883 RESID 59 (R): CA 54.013 54.013 56.413 -2.400 RESID 59 (R): CB 33.554 33.554 29.838 3.716 RESID 59 (R): H 8.180 8.180 8.007 0.173 RESID 60 (G): N 108.153 108.153 111.362 -3.209 RESID 60 (G): C 176.734 176.734 174.201 2.533 RESID 60 (G): CA 46.212 46.212 44.357 1.855 RESID 60 (G): H 8.617 8.617 7.666 0.951 RESID 61 (S): HA 4.324 4.324 4.351 -0.027 RESID 61 (S): C 176.156 176.156 175.942 0.214 RESID 61 (S): CA 60.664 60.664 61.042 -0.378 RESID 61 (S): CB 62.866 62.866 63.065 -0.199 RESID 62 (I): N 114.512 114.512 115.431 -0.919 RESID 62 (I): HA 4.530 4.530 3.944 0.586 RESID 62 (I): C 173.973 173.973 175.662 -1.689 RESID 62 (I): CA 60.596 60.596 60.363 0.233 RESID 62 (I): CB 37.616 37.616 35.793 1.823 RESID 62 (I): H 7.270 7.270 7.873 -0.603 RESID 63 (K): N 119.938 119.938 117.379 2.559 RESID 63 (K): HA 3.497 3.497 4.004 -0.507 RESID 63 (K): C 175.475 175.475 175.175 0.300 RESID 63 (K): CA 57.972 57.972 56.200 1.772 RESID 63 (K): CB 34.642 34.642 32.837 1.805 RESID 63 (K): H 6.897 6.897 7.148 -0.251 RESID 64 (Y): N 113.838 113.838 119.716 -5.878 RESID 64 (Y): HA 5.445 5.445 5.037 0.408 RESID 64 (Y): C 176.068 176.068 174.742 1.326 RESID 64 (Y): CA 57.164 57.164 57.912 -0.748 RESID 64 (Y): CB 42.188 42.188 39.507 2.681 RESID 64 (Y): H 8.300 8.300 7.202 1.098 RESID 65 (M): N 115.571 115.571 118.981 -3.410 RESID 65 (M): HA 5.389 5.389 4.587 0.802 RESID 65 (M): C 175.847 175.847 174.462 1.385 RESID 65 (M): CA 54.978 54.978 54.801 0.177 RESID 65 (M): CB 38.759 38.759 37.909 0.850 RESID 65 (M): H 9.058 9.058 8.184 0.874 RESID 66 (H): N 122.384 122.384 121.321 1.063 RESID 66 (H): HA 5.197 5.197 4.761 0.436 RESID 66 (H): CA 57.260 57.260 56.001 1.259 RESID 66 (H): CB 32.631 32.631 31.297 1.334 RESID 66 (H): H 8.815 8.815 8.618 0.197 RESID 67 (E): N 124.765 124.765 125.601 -0.836 RESID 67 (E): HA 3.835 3.835 4.496 -0.661 RESID 67 (E): C 178.256 178.256 176.537 1.719 RESID 67 (E): CA 60.618 60.618 58.756 1.862 RESID 67 (E): CB 29.700 29.700 29.820 -0.120 RESID 67 (E): H 9.641 9.641 9.033 0.608 RESID 68 (S): N 113.370 113.370 113.554 -0.184 RESID 68 (S): HA 4.152 4.152 4.404 -0.252 RESID 68 (S): C 178.002 178.002 175.708 2.294 RESID 68 (S): CA 61.362 61.362 61.250 0.112 RESID 68 (S): CB 61.452 61.452 63.534 -2.082 RESID 68 (S): H 8.955 8.955 8.305 0.650 RESID 69 (C): N 122.727 122.727 121.879 0.848 RESID 69 (C): HA 4.160 4.160 4.384 -0.224 RESID 69 (C): C 177.115 177.115 177.168 -0.053 RESID 69 (C): CA 63.019 63.019 62.839 0.180 RESID 69 (C): CB 29.086 29.086 26.178 2.908 RESID 69 (C): H 6.920 6.920 8.552 -1.632 RESID 70 (L): N 122.241 122.241 122.427 -0.186 RESID 70 (L): HA 4.347 4.347 4.245 0.102 RESID 70 (L): C 178.544 178.544 178.220 0.324 RESID 70 (L): CA 58.577 58.577 58.937 -0.360 RESID 70 (L): CB 41.451 41.451 41.758 -0.307 RESID 70 (L): H 8.262 8.262 8.433 -0.171 RESID 71 (L): N 119.025 119.025 116.363 2.662 RESID 71 (L): HA 4.122 4.122 4.262 -0.140 RESID 71 (L): C 180.508 180.508 177.811 2.697 RESID 71 (L): CA 58.220 58.220 57.677 0.543 RESID 71 (L): CB 40.824 40.824 41.919 -1.095 RESID 71 (L): H 8.462 8.462 8.704 -0.242 RESID 72 (E): N 120.884 120.884 116.657 4.227 RESID 72 (E): HA 4.173 4.173 4.491 -0.318 RESID 72 (E): C 179.009 179.009 178.286 0.723 RESID 72 (E): CA 59.167 59.167 57.520 1.647 RESID 72 (E): CB 29.528 29.528 30.448 -0.920 RESID 72 (E): H 8.180 8.180 7.579 0.601 RESID 73 (W): N 123.815 123.815 124.247 -0.432 RESID 73 (W): HA 4.375 4.375 4.410 -0.035 RESID 73 (W): C 179.478 179.478 178.875 0.603 RESID 73 (W): CA 61.361 61.361 62.029 -0.668 RESID 73 (W): CB 27.913 27.913 29.805 -1.892 RESID 73 (W): H 8.402 8.402 8.985 -0.583 RESID 74 (V): N 119.873 119.873 115.825 4.048 RESID 74 (V): HA 3.060 3.060 3.540 -0.480 RESID 74 (V): C 178.383 178.383 176.928 1.455 RESID 74 (V): CA 66.676 66.676 65.761 0.915 RESID 74 (V): CB 31.652 31.652 31.233 0.419 RESID 74 (V): H 8.941 8.941 8.437 0.504 RESID 75 (A): N 121.564 121.564 122.078 -0.514 RESID 75 (A): HA 4.236 4.236 4.521 -0.285 RESID 75 (A): C 181.503 181.503 179.853 1.650 RESID 75 (A): CA 54.882 54.882 54.244 0.638 RESID 75 (A): CB 17.722 17.722 18.620 -0.898 RESID 75 (A): H 7.948 7.948 8.122 -0.174 RESID 76 (S): N 115.689 115.689 113.999 1.690 RESID 76 (S): HA 4.300 4.300 4.222 0.078 RESID 76 (S): C 174.997 174.997 175.558 -0.561 RESID 76 (S): CA 60.689 60.689 60.927 -0.238 RESID 76 (S): CB 62.845 62.845 62.878 -0.033 RESID 76 (S): H 8.033 8.033 8.112 -0.079 RESID 77 (K): N 120.718 120.718 120.234 0.484 RESID 77 (K): HA 4.196 4.196 4.173 0.023 RESID 77 (K): C 175.996 175.996 176.166 -0.170 RESID 77 (K): CA 55.087 55.087 55.026 0.061 RESID 77 (K): CB 31.598 31.598 31.191 0.407 RESID 77 (K): H 7.275 7.275 7.205 0.070 RESID 78 (N): N 115.506 115.506 116.543 -1.037 RESID 78 (N): HA 4.347 4.347 4.267 0.080 RESID 78 (N): C 174.093 174.093 173.962 0.131 RESID 78 (N): CA 54.062 54.062 53.976 0.086 RESID 78 (N): CB 37.094 37.094 37.222 -0.128 RESID 78 (N): H 8.044 8.044 7.954 0.090 RESID 79 (I): N 118.216 118.216 115.917 2.299 RESID 79 (I): HA 4.032 4.032 4.373 -0.341 RESID 79 (I): C 174.860 174.860 173.705 1.155 RESID 79 (I): CA 60.386 60.386 59.879 0.507 RESID 79 (I): CB 39.354 39.354 42.633 -3.279 RESID 79 (I): H 7.235 7.235 7.468 -0.233 RESID 80 (D): N 125.623 125.623 122.497 3.126 RESID 80 (D): HA 4.661 4.661 5.035 -0.374 RESID 80 (D): C 176.862 176.862 176.798 0.064 RESID 80 (D): CA 52.630 52.630 52.572 0.058 RESID 80 (D): CB 40.613 40.613 42.388 -1.775 RESID 80 (D): H 8.397 8.397 8.603 -0.206 RESID 81 (I): N 120.855 120.855 122.512 -1.657 RESID 81 (I): HA 4.086 4.086 4.026 0.060 RESID 81 (I): C 175.942 175.942 176.228 -0.286 RESID 81 (I): CA 61.676 61.676 62.885 -1.209 RESID 81 (I): CB 38.026 38.026 37.683 0.343 RESID 81 (I): H 8.107 8.107 8.604 -0.497 RESID 82 (S): N 117.630 117.630 114.428 3.202 RESID 82 (S): HA 4.296 4.296 4.331 -0.035 RESID 82 (S): C 174.374 174.374 175.159 -0.785 RESID 82 (S): CA 59.630 59.630 59.128 0.502 RESID 82 (S): CB 63.682 63.682 63.584 0.098 RESID 82 (S): H 8.487 8.487 8.290 0.197 RESID 83 (K): N 123.270 123.270 121.939 1.331 RESID 83 (K): HA 4.642 4.642 4.598 0.044 RESID 83 (K): C 174.067 174.067 175.358 -1.291 RESID 83 (K): CA 53.418 53.418 53.624 -0.206 RESID 83 (K): CB 32.686 32.686 31.709 0.977 RESID 83 (K): H 7.303 7.303 7.563 -0.260 RESID 84 (P): HA 4.364 4.364 4.590 -0.226 RESID 84 (P): C 177.882 177.882 176.711 1.171 RESID 84 (P): CA 63.404 63.404 63.459 -0.055 RESID 84 (P): CB 31.851 31.851 31.274 0.577 RESID 85 (G): N 110.824 110.824 106.986 3.838 RESID 85 (G): C 174.369 174.369 174.090 0.279 RESID 85 (G): CA 45.423 45.423 44.721 0.702 RESID 85 (G): H 8.734 8.734 8.020 0.714 RESID 86 (A): N 123.451 123.451 123.407 0.044 RESID 86 (A): HA 4.196 4.196 4.234 -0.038 RESID 86 (A): C 176.903 176.903 176.283 0.620 RESID 86 (A): CA 52.738 52.738 52.358 0.380 RESID 86 (A): CB 19.474 19.474 19.448 0.026 RESID 86 (A): H 7.758 7.758 7.505 0.253 RESID 87 (D): N 121.067 121.067 121.656 -0.589 RESID 87 (D): HA 4.673 4.673 4.716 -0.043 RESID 87 (D): C 175.099 175.099 174.803 0.296 RESID 87 (D): CA 53.589 53.589 53.922 -0.333 RESID 87 (D): CB 41.569 41.569 41.192 0.377 RESID 87 (D): H 8.337 8.337 8.438 -0.101 RESID 88 (V): N 122.712 122.712 121.550 1.162 RESID 88 (V): HA 4.143 4.143 4.043 0.100 RESID 88 (V): C 174.514 174.514 175.213 -0.699 RESID 88 (V): CA 61.651 61.651 64.057 -2.406 RESID 88 (V): CB 32.922 32.922 30.814 2.108 RESID 88 (V): H 8.540 8.540 8.207 0.333 RESID 89 (K): N 125.461 125.461 125.304 0.157 RESID 89 (K): HA 4.776 4.776 4.590 0.186 RESID 89 (K): C 175.938 175.938 174.525 1.413 RESID 89 (K): CA 54.478 54.478 54.606 -0.128 RESID 89 (K): CB 34.941 34.941 35.272 -0.331 RESID 89 (K): H 8.462 8.462 7.737 0.725 RESID 90 (C): N 124.380 124.380 119.755 4.625 RESID 90 (C): HA 4.183 4.183 4.873 -0.690 RESID 90 (C): C 177.351 177.351 175.046 2.305 RESID 90 (C): CA 60.039 60.039 59.828 0.211 RESID 90 (C): CB 31.778 31.778 29.480 2.298 RESID 90 (C): H 8.317 8.317 8.590 -0.273 RESID 91 (D): N 128.191 128.191 120.400 7.791 RESID 91 (D): HA 4.424 4.424 4.955 -0.531 RESID 91 (D): C 174.681 174.681 176.491 -1.810 RESID 91 (D): CA 56.060 56.060 54.870 1.190 RESID 91 (D): CB 40.807 40.807 41.534 -0.727 RESID 91 (D): H 8.561 8.561 8.872 -0.311 RESID 92 (I): N 122.766 122.766 121.226 1.540 RESID 92 (I): HA 3.879 3.879 4.080 -0.201 RESID 92 (I): C 176.680 176.680 177.523 -0.843 RESID 92 (I): CA 63.083 63.083 63.672 -0.589 RESID 92 (I): CB 38.183 38.183 38.818 -0.635 RESID 92 (I): H 9.424 9.424 8.055 1.369 RESID 93 (C): N 117.960 117.960 115.297 2.663 RESID 93 (C): HA 4.622 4.622 4.674 -0.052 RESID 93 (C): C 176.641 176.641 175.456 1.185 RESID 93 (C): CA 58.994 58.994 57.499 1.495 RESID 93 (C): CB 30.841 30.841 27.821 3.020 RESID 93 (C): H 8.272 8.272 8.369 -0.097 RESID 94 (H): N 114.083 114.083 117.764 -3.681 RESID 94 (H): HA 4.642 4.642 4.273 0.369 RESID 94 (H): CA 56.845 56.845 57.105 -0.259 RESID 94 (H): CB 26.048 26.048 27.825 -1.776 RESID 94 (H): H 7.147 7.147 8.533 -1.386 RESID 95 (Y): N 122.437 122.437 119.498 2.939 RESID 95 (Y): HA 4.848 4.848 4.535 0.313 RESID 95 (Y): C 173.495 173.495 174.308 -0.813 RESID 95 (Y): CA 57.345 57.345 57.069 0.276 RESID 95 (Y): CB 39.716 39.716 38.258 1.458 RESID 95 (Y): H 8.587 8.587 7.792 0.795 RESID 96 (P): HA 4.568 4.568 4.342 0.226 RESID 96 (P): C 175.398 175.398 176.259 -0.861 RESID 96 (P): CA 62.599 62.599 63.167 -0.568 RESID 96 (P): CB 31.939 31.939 31.656 0.283 RESID 97 (I): N 123.907 123.907 123.256 0.651 RESID 97 (I): HA 4.004 4.004 4.059 -0.055 RESID 97 (I): C 175.667 175.667 175.478 0.189 RESID 97 (I): CA 60.285 60.285 60.907 -0.622 RESID 97 (I): CB 38.237 38.237 38.390 -0.153 RESID 97 (I): H 8.293 8.293 7.820 0.473 RESID 98 (Q): N 127.110 127.110 122.180 4.930 RESID 98 (Q): HA 4.474 4.474 4.466 0.008 RESID 98 (Q): C 174.202 174.202 173.796 0.406 RESID 98 (Q): CA 54.365 54.365 54.306 0.060 RESID 98 (Q): CB 30.049 30.049 32.523 -2.474 RESID 98 (Q): H 8.797 8.797 7.938 0.859 RESID 99 (F): N 121.948 121.948 119.255 2.693 RESID 99 (F): HA 4.537 4.537 4.955 -0.418 RESID 99 (F): C 175.135 175.135 175.717 -0.582 RESID 99 (F): CA 57.737 57.737 56.309 1.428 RESID 99 (F): CB 40.166 40.166 42.117 -1.951 RESID 99 (F): H 8.324 8.324 8.612 -0.288 RESID 100 (K): N 122.365 122.365 120.328 2.037 RESID 100 (K): HA 4.317 4.317 4.847 -0.530 RESID 100 (K): C 175.645 175.645 175.023 0.622 RESID 100 (K): CA 56.193 56.193 54.881 1.312 RESID 100 (K): CB 33.126 33.126 35.532 -2.406 RESID 100 (K): H 8.327 8.327 9.232 -0.904 N HA C CA CB H RESID 21 (N): 0.249 -0.100 0.060 -0.099 -0.836 0.009 RESID 22 (E): 2.438 -0.297 2.196 0.836 -1.133 0.843 RESID 23 (E): 2.331 -0.141 1.009 0.411 -1.842 0.011 RESID 24 (T): 1.308 -0.271 -0.210 0.141 -0.001 -0.209 RESID 25 (D): 0.862 0.211 -1.410 -1.217 0.307 0.005 RESID 26 (T): 3.441 -0.102 0.778 0.479 1.420 -0.101 RESID 27 (A): 2.529 -0.240 2.340 0.658 -2.012 0.713 RESID 28 (T): -0.854 -0.507 0.698 -0.199 -0.134 0.115 RESID 29 (F): -0.065 -0.327 -0.162 -0.147 -0.836 -0.281 RESID 30 (N): 1.205 0.181 -1.263 -1.542 0.436 0.139 RESID 31 (D): 3.229 -0.122 -0.137 0.533 0.574 0.295 RESID 32 (D): 1.694 0.092 -0.180 -0.070 0.272 -0.185 RESID 33 (A): 1.921 -0.092 -0.846 -0.570 -0.792 0.114 RESID 34 (P): ----- 0.052 -0.088 -0.267 -0.082 ----- RESID 35 (S): 0.854 -0.199 0.934 0.502 -0.493 0.109 RESID 36 (G): 3.660 ----- 1.033 0.470 ----- 0.904 RESID 37 (A): -0.730 -0.116 0.663 0.592 0.436 -0.015 RESID 38 (T): -1.166 -0.252 -1.644 -0.500 1.705 0.261 RESID 39 (C): -3.215 -0.368 1.327 -1.042 3.893 -0.452 RESID 40 (R): -0.707 0.133 -1.425 -0.062 0.737 0.639 RESID 41 (I): 4.116 0.107 -0.699 0.256 -0.959 1.299 RESID 42 (C): 2.483 0.043 0.998 0.445 1.334 0.250 RESID 43 (R): 0.242 0.095 -0.797 0.980 0.275 -0.448 RESID 44 (G): 2.876 ----- 0.667 -0.114 ----- 1.441 RESID 45 (E): -1.842 -0.187 1.791 -0.264 0.855 0.010 RESID 46 (A): 0.994 0.025 -0.003 1.015 0.876 0.780 RESID 47 (T): -3.768 -0.062 1.140 0.356 0.487 -0.127 RESID 48 (E): 2.536 -0.314 0.876 1.734 0.019 0.311 RESID 49 (D): -3.321 0.076 -1.062 -0.233 -0.040 0.144 RESID 50 (N): 0.219 0.078 -1.979 -0.311 -1.115 -0.042 RESID 51 (P): ----- 0.150 0.730 -0.735 0.366 ----- RESID 52 (L): -2.850 -0.517 -0.997 -0.892 0.010 -0.060 RESID 53 (F): -0.695 -0.102 1.407 0.086 0.374 0.696 RESID 54 (H): 0.034 0.693 ----- -1.367 -0.105 0.819 RESID 55 (P): ----- 0.059 -1.609 -0.622 1.230 ----- RESID 56 (C): 4.398 0.430 0.006 1.158 0.039 0.005 RESID 57 (K): -1.586 0.118 1.666 0.179 1.265 -0.258 RESID 58 (C): 8.035 -0.157 -0.230 5.752 3.949 0.516 RESID 59 (R): -1.233 0.569 0.883 -2.400 3.716 0.173 RESID 60 (G): -3.209 ----- 2.533 1.855 ----- 0.951 RESID 61 (S): ----- -0.027 0.214 -0.378 -0.199 ----- RESID 62 (I): -0.919 0.586 -1.689 0.233 1.823 -0.603 RESID 63 (K): 2.559 -0.507 0.300 1.772 1.805 -0.251 RESID 64 (Y): -5.878 0.408 1.326 -0.748 2.681 1.098 RESID 65 (M): -3.410 0.802 1.385 0.177 0.850 0.874 RESID 66 (H): 1.063 0.436 ----- 1.259 1.334 0.197 RESID 67 (E): -0.836 -0.661 1.719 1.862 -0.120 0.608 RESID 68 (S): -0.184 -0.252 2.294 0.112 -2.082 0.650 RESID 69 (C): 0.848 -0.224 -0.053 0.180 2.908 -1.632 RESID 70 (L): -0.186 0.102 0.324 -0.360 -0.307 -0.171 RESID 71 (L): 2.662 -0.140 2.697 0.543 -1.095 -0.242 RESID 72 (E): 4.227 -0.318 0.723 1.647 -0.920 0.601 RESID 73 (W): -0.432 -0.035 0.603 -0.668 -1.892 -0.583 RESID 74 (V): 4.048 -0.480 1.455 0.915 0.419 0.504 RESID 75 (A): -0.514 -0.285 1.650 0.638 -0.898 -0.174 RESID 76 (S): 1.690 0.078 -0.561 -0.238 -0.033 -0.079 RESID 77 (K): 0.484 0.023 -0.170 0.061 0.407 0.070 RESID 78 (N): -1.037 0.080 0.131 0.086 -0.128 0.090 RESID 79 (I): 2.299 -0.341 1.155 0.507 -3.279 -0.233 RESID 80 (D): 3.126 -0.374 0.064 0.058 -1.775 -0.206 RESID 81 (I): -1.657 0.060 -0.286 -1.209 0.343 -0.497 RESID 82 (S): 3.202 -0.035 -0.785 0.502 0.098 0.197 RESID 83 (K): 1.331 0.044 -1.291 -0.206 0.977 -0.260 RESID 84 (P): ----- -0.226 1.171 -0.055 0.577 ----- RESID 85 (G): 3.838 ----- 0.279 0.702 ----- 0.714 RESID 86 (A): 0.044 -0.038 0.620 0.380 0.026 0.253 RESID 87 (D): -0.589 -0.043 0.296 -0.333 0.377 -0.101 RESID 88 (V): 1.162 0.100 -0.699 -2.406 2.108 0.333 RESID 89 (K): 0.157 0.186 1.413 -0.128 -0.331 0.725 RESID 90 (C): 4.625 -0.690 2.305 0.211 2.298 -0.273 RESID 91 (D): 7.791 -0.531 -1.810 1.190 -0.727 -0.311 RESID 92 (I): 1.540 -0.201 -0.843 -0.589 -0.635 1.369 RESID 93 (C): 2.663 -0.052 1.185 1.495 3.020 -0.097 RESID 94 (H): -3.681 0.369 ----- -0.259 -1.776 -1.386 RESID 95 (Y): 2.939 0.313 -0.813 0.276 1.458 0.795 RESID 96 (P): ----- 0.226 -0.861 -0.568 0.283 ----- RESID 97 (I): 0.651 -0.055 0.189 -0.622 -0.153 0.473 RESID 98 (Q): 4.930 0.008 0.406 0.060 -2.474 0.859 RESID 99 (F): 2.693 -0.418 -0.582 1.428 -1.951 -0.288 RESID 100 (K): 2.037 -0.530 0.622 1.312 -2.406 -0.904 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 75 Average Difference: -0.967 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 85 Average Difference: 0.056 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 78 Average Difference: -0.304 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 81 Average Difference: -0.168 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 77 Average Difference: -0.215 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 75 Average Difference: -0.150 +/- 0.566 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 125.590 2.070 RESID 20 (A): HA 4.316 4.316 4.914 -0.598 RESID 20 (A): C 177.290 177.290 176.715 0.575 RESID 20 (A): CA 52.150 52.150 52.001 0.150 RESID 20 (A): CB 19.264 19.264 18.845 0.419 RESID 20 (A): H 8.390 8.390 8.846 -0.456 RESID 21 (N): N 118.023 118.023 117.752 0.271 RESID 21 (N): HA 4.611 4.611 4.805 -0.194 RESID 21 (N): C 175.171 175.171 173.899 1.272 RESID 21 (N): CA 53.209 53.209 52.361 0.848 RESID 21 (N): CB 38.804 38.804 39.906 -1.102 RESID 21 (N): H 8.393 8.393 7.855 0.538 RESID 22 (E): N 121.629 121.629 120.876 0.753 RESID 22 (E): HA 4.254 4.254 4.275 -0.021 RESID 22 (E): C 176.534 176.534 177.609 -1.075 RESID 22 (E): CA 56.771 56.771 56.683 0.088 RESID 22 (E): CB 30.126 30.126 30.177 -0.051 RESID 22 (E): H 8.446 8.446 8.577 -0.131 RESID 23 (E): N 121.889 121.889 124.261 -2.372 RESID 23 (E): HA 4.360 4.360 4.213 0.147 RESID 23 (E): C 176.767 176.767 176.102 0.665 RESID 23 (E): CA 56.591 56.591 56.106 0.485 RESID 23 (E): CB 30.158 30.158 27.455 2.703 RESID 23 (E): H 8.448 8.448 8.745 -0.297 RESID 24 (T): N 114.661 114.661 114.193 0.468 RESID 24 (T): HA 4.319 4.319 3.911 0.408 RESID 24 (T): C 174.398 174.398 173.661 0.737 RESID 24 (T): CA 62.010 62.010 63.158 -1.148 RESID 24 (T): CB 69.692 69.692 68.832 0.860 RESID 24 (T): H 8.142 8.142 7.730 0.412 RESID 25 (D): N 122.994 122.994 119.894 3.100 RESID 25 (D): HA 4.674 4.674 4.852 -0.178 RESID 25 (D): C 176.497 176.497 174.535 1.962 RESID 25 (D): CA 54.449 54.449 53.941 0.508 RESID 25 (D): CB 41.153 41.153 41.981 -0.828 RESID 25 (D): H 8.444 8.444 8.375 0.069 RESID 26 (T): N 114.547 114.547 116.331 -1.784 RESID 26 (T): HA 4.231 4.231 4.693 -0.462 RESID 26 (T): C 174.566 174.566 172.307 2.259 RESID 26 (T): CA 62.002 62.002 62.503 -0.501 RESID 26 (T): CB 69.434 69.434 69.685 -0.251 RESID 26 (T): H 8.090 8.090 8.493 -0.403 RESID 27 (A): N 126.213 126.213 126.025 0.188 RESID 27 (A): HA 4.323 4.323 4.701 -0.378 RESID 27 (A): C 177.797 177.797 176.377 1.420 RESID 27 (A): CA 52.670 52.670 52.701 -0.031 RESID 27 (A): CB 19.160 19.160 20.476 -1.315 RESID 27 (A): H 8.277 8.277 8.507 -0.230 RESID 28 (T): N 112.647 112.647 111.797 0.850 RESID 28 (T): HA 4.252 4.252 4.392 -0.140 RESID 28 (T): C 174.285 174.285 173.476 0.809 RESID 28 (T): CA 61.637 61.637 62.257 -0.620 RESID 28 (T): CB 69.801 69.801 68.927 0.874 RESID 28 (T): H 7.968 7.968 8.091 -0.123 RESID 29 (F): N 121.941 121.941 122.294 -0.353 RESID 29 (F): HA 4.596 4.596 4.687 -0.091 RESID 29 (F): C 175.273 175.273 173.486 1.787 RESID 29 (F): CA 57.719 57.719 57.513 0.206 RESID 29 (F): CB 39.506 39.506 41.271 -1.765 RESID 29 (F): H 8.170 8.170 7.569 0.601 RESID 30 (N): N 120.233 120.233 123.243 -3.010 RESID 30 (N): HA 4.648 4.648 4.504 0.144 RESID 30 (N): C 174.482 174.482 172.688 1.794 RESID 30 (N): CA 53.332 53.332 53.400 -0.068 RESID 30 (N): CB 39.053 39.053 39.333 -0.280 RESID 30 (N): H 8.293 8.293 7.520 0.773 RESID 31 (D): N 121.229 121.229 122.026 -0.797 RESID 31 (D): HA 4.623 4.623 4.597 0.026 RESID 31 (D): C 175.789 175.789 176.080 -0.291 RESID 31 (D): CA 54.089 54.089 53.989 0.100 RESID 31 (D): CB 41.187 41.187 40.948 0.239 RESID 31 (D): H 8.321 8.321 7.091 1.230 RESID 32 (D): N 120.919 120.919 121.787 -0.868 RESID 32 (D): HA 4.571 4.571 4.207 0.364 RESID 32 (D): C 175.900 175.900 176.244 -0.344 RESID 32 (D): CA 54.099 54.099 56.537 -2.438 RESID 32 (D): CB 41.220 41.220 40.815 0.405 RESID 32 (D): H 8.172 8.172 8.648 -0.476 RESID 33 (A): N 125.636 125.636 123.648 1.988 RESID 33 (A): HA 4.312 4.312 4.173 0.139 RESID 33 (A): C 175.273 175.273 175.415 -0.142 RESID 33 (A): CA 50.244 50.244 52.177 -1.933 RESID 33 (A): CB 17.832 17.832 18.283 -0.451 RESID 33 (A): H 8.305 8.305 8.086 0.219 RESID 34 (P): HA 4.401 4.401 4.285 0.116 RESID 34 (P): C 177.252 177.252 177.912 -0.660 RESID 34 (P): CA 62.260 62.260 62.688 -0.428 RESID 34 (P): CB 32.131 32.131 32.196 -0.065 RESID 35 (S): N 116.284 116.284 118.571 -2.287 RESID 35 (S): HA 4.182 4.182 4.394 -0.212 RESID 35 (S): C 175.934 175.934 174.201 1.733 RESID 35 (S): CA 59.585 59.585 59.047 0.538 RESID 35 (S): CB 62.799 62.799 62.145 0.654 RESID 35 (S): H 8.452 8.452 8.742 -0.290 RESID 36 (G): N 113.257 113.257 108.865 4.392 RESID 36 (G): C 173.991 173.991 172.913 1.078 RESID 36 (G): CA 44.949 44.949 45.123 -0.174 RESID 36 (G): H 8.801 8.801 7.237 1.564 RESID 37 (A): N 122.946 122.946 123.506 -0.560 RESID 37 (A): HA 4.159 4.159 4.472 -0.313 RESID 37 (A): C 176.558 176.558 175.931 0.627 RESID 37 (A): CA 52.459 52.459 52.412 0.047 RESID 37 (A): CB 19.578 19.578 19.498 0.080 RESID 37 (A): H 7.470 7.470 7.451 0.019 RESID 38 (T): N 108.158 108.158 108.866 -0.708 RESID 38 (T): HA 4.553 4.553 4.754 -0.201 RESID 38 (T): C 172.739 172.739 173.239 -0.500 RESID 38 (T): CA 58.579 58.579 60.319 -1.740 RESID 38 (T): CB 73.418 73.418 71.474 1.944 RESID 38 (T): H 8.120 8.120 7.961 0.159 RESID 39 (C): N 121.920 121.920 121.707 0.213 RESID 39 (C): HA 3.854 3.854 4.532 -0.678 RESID 39 (C): C 177.830 177.830 176.101 1.729 RESID 39 (C): CA 57.700 57.700 57.858 -0.157 RESID 39 (C): CB 31.651 31.651 28.878 2.773 RESID 39 (C): H 8.402 8.402 8.435 -0.033 RESID 40 (R): N 128.436 128.436 129.219 -0.783 RESID 40 (R): HA 4.279 4.279 4.133 0.146 RESID 40 (R): C 175.168 175.168 177.469 -2.301 RESID 40 (R): CA 57.889 57.889 58.341 -0.452 RESID 40 (R): CB 30.305 30.305 29.361 0.944 RESID 40 (R): H 9.295 9.295 8.692 0.603 RESID 41 (I): N 122.242 122.242 119.583 2.659 RESID 41 (I): HA 4.136 4.136 4.038 0.098 RESID 41 (I): C 176.481 176.481 176.727 -0.246 RESID 41 (I): CA 63.060 63.060 63.651 -0.591 RESID 41 (I): CB 38.254 38.254 39.142 -0.888 RESID 41 (I): H 8.815 8.815 7.662 1.153 RESID 42 (C): N 117.531 117.531 114.243 3.288 RESID 42 (C): HA 4.935 4.935 4.950 -0.015 RESID 42 (C): C 176.274 176.274 175.012 1.262 RESID 42 (C): CA 58.852 58.852 57.585 1.267 RESID 42 (C): CB 31.660 31.660 30.050 1.610 RESID 42 (C): H 8.106 8.106 7.684 0.422 RESID 43 (R): N 117.857 117.857 118.391 -0.534 RESID 43 (R): HA 4.221 4.221 4.033 0.188 RESID 43 (R): C 174.812 174.812 175.917 -1.105 RESID 43 (R): CA 57.538 57.538 56.903 0.635 RESID 43 (R): CB 26.652 26.652 26.842 -0.190 RESID 43 (R): H 8.136 8.136 8.624 -0.488 RESID 44 (G): N 109.745 109.745 106.899 2.846 RESID 44 (G): C 173.989 173.989 173.536 0.453 RESID 44 (G): CA 43.553 43.553 44.051 -0.498 RESID 44 (G): H 9.141 9.141 7.727 1.414 RESID 45 (E): N 118.809 118.809 121.899 -3.090 RESID 45 (E): HA 4.589 4.589 4.646 -0.057 RESID 45 (E): C 178.579 178.579 177.349 1.230 RESID 45 (E): CA 55.749 55.749 55.856 -0.107 RESID 45 (E): CB 31.996 31.996 31.206 0.790 RESID 45 (E): H 8.590 8.590 8.595 -0.005 RESID 46 (A): N 124.112 124.112 124.587 -0.475 RESID 46 (A): HA 4.531 4.531 4.435 0.096 RESID 46 (A): C 177.412 177.412 177.242 0.170 RESID 46 (A): CA 53.084 53.084 52.858 0.226 RESID 46 (A): CB 20.001 20.001 19.504 0.497 RESID 46 (A): H 9.026 9.026 8.632 0.394 RESID 47 (T): N 111.787 111.787 113.429 -1.642 RESID 47 (T): HA 4.680 4.680 4.642 0.038 RESID 47 (T): C 176.338 176.338 175.075 1.263 RESID 47 (T): CA 59.810 59.810 60.802 -0.992 RESID 47 (T): CB 71.694 71.694 71.476 0.218 RESID 47 (T): H 7.804 7.804 8.007 -0.203 RESID 48 (E): N 121.604 121.604 122.404 -0.800 RESID 48 (E): HA 3.926 3.926 4.151 -0.225 RESID 48 (E): C 177.281 177.281 175.946 1.335 RESID 48 (E): CA 59.692 59.692 58.207 1.485 RESID 48 (E): CB 29.355 29.355 29.310 0.045 RESID 48 (E): H 9.009 9.009 8.950 0.059 RESID 49 (D): N 113.640 113.640 117.645 -4.005 RESID 49 (D): HA 4.649 4.649 4.667 -0.018 RESID 49 (D): C 174.999 174.999 175.632 -0.633 RESID 49 (D): CA 53.704 53.704 54.302 -0.598 RESID 49 (D): CB 41.168 41.168 42.321 -1.153 RESID 49 (D): H 8.075 8.075 7.626 0.449 RESID 50 (N): N 119.280 119.280 117.472 1.808 RESID 50 (N): HA 5.226 5.226 5.121 0.105 RESID 50 (N): C 171.070 171.070 173.013 -1.943 RESID 50 (N): CA 50.175 50.175 50.769 -0.594 RESID 50 (N): CB 38.211 38.211 39.059 -0.848 RESID 50 (N): H 7.641 7.641 7.660 -0.019 RESID 51 (P): HA 4.598 4.598 4.513 0.085 RESID 51 (P): C 176.849 176.849 175.661 1.188 RESID 51 (P): CA 62.527 62.527 63.244 -0.717 RESID 51 (P): CB 32.930 32.930 32.637 0.293 RESID 52 (L): N 116.653 116.653 117.533 -0.880 RESID 52 (L): HA 4.583 4.583 5.154 -0.571 RESID 52 (L): C 176.268 176.268 176.558 -0.290 RESID 52 (L): CA 53.319 53.319 53.891 -0.572 RESID 52 (L): CB 43.616 43.616 44.537 -0.921 RESID 52 (L): H 8.229 8.229 8.066 0.163 RESID 53 (F): N 120.436 120.436 117.974 2.462 RESID 53 (F): HA 5.033 5.033 4.377 0.656 RESID 53 (F): C 174.355 174.355 172.269 2.086 RESID 53 (F): CA 56.115 56.115 55.691 0.424 RESID 53 (F): CB 41.775 41.775 40.877 0.898 RESID 53 (F): H 8.923 8.923 8.062 0.861 RESID 54 (H): N 117.573 117.573 115.957 1.616 RESID 54 (H): HA 5.625 5.625 4.853 0.772 RESID 54 (H): CA 50.628 50.628 52.083 -1.454 RESID 54 (H): CB 29.486 29.486 30.184 -0.698 RESID 54 (H): H 9.032 9.032 8.072 0.960 RESID 55 (P): HA 4.594 4.594 4.568 0.026 RESID 55 (P): C 174.796 174.796 175.922 -1.126 RESID 55 (P): CA 63.614 63.614 63.275 0.339 RESID 55 (P): CB 33.489 33.489 32.914 0.575 RESID 56 (C): N 119.946 119.946 116.363 3.583 RESID 56 (C): HA 5.086 5.086 4.779 0.307 RESID 56 (C): C 173.692 173.692 173.779 -0.087 RESID 56 (C): CA 57.675 57.675 57.188 0.487 RESID 56 (C): CB 31.064 31.064 30.494 0.570 RESID 56 (C): H 8.001 8.001 8.015 -0.014 RESID 57 (K): N 120.022 120.022 120.249 -0.227 RESID 57 (K): HA 4.421 4.421 4.639 -0.218 RESID 57 (K): C 177.379 177.379 176.942 0.437 RESID 57 (K): CA 54.715 54.715 55.037 -0.322 RESID 57 (K): CB 32.032 32.032 31.812 0.220 RESID 57 (K): H 8.129 8.129 8.395 -0.266 RESID 58 (C): N 125.382 125.382 117.858 7.524 RESID 58 (C): HA 3.975 3.975 4.147 -0.172 RESID 58 (C): C 174.748 174.748 174.847 -0.099 RESID 58 (C): CA 64.683 64.683 59.972 4.711 RESID 58 (C): CB 30.719 30.719 26.679 4.040 RESID 58 (C): H 8.527 8.527 8.268 0.259 RESID 59 (R): N 118.835 118.835 117.272 1.563 RESID 59 (R): HA 4.397 4.397 3.884 0.513 RESID 59 (R): C 176.564 176.564 175.617 0.947 RESID 59 (R): CA 54.013 54.013 56.107 -2.094 RESID 59 (R): CB 33.554 33.554 30.773 2.781 RESID 59 (R): H 8.180 8.180 7.668 0.512 RESID 60 (G): N 108.153 108.153 108.994 -0.841 RESID 60 (G): C 176.734 176.734 175.380 1.354 RESID 60 (G): CA 46.212 46.212 45.153 1.059 RESID 60 (G): H 8.617 8.617 8.173 0.444 RESID 61 (S): HA 4.324 4.324 4.030 0.294 RESID 61 (S): C 176.156 176.156 176.596 -0.440 RESID 61 (S): CA 60.664 60.664 61.136 -0.472 RESID 61 (S): CB 62.866 62.866 62.960 -0.094 RESID 62 (I): N 114.512 114.512 116.753 -2.241 RESID 62 (I): HA 4.530 4.530 3.952 0.578 RESID 62 (I): C 173.973 173.973 175.692 -1.719 RESID 62 (I): CA 60.596 60.596 61.475 -0.879 RESID 62 (I): CB 37.616 37.616 35.886 1.730 RESID 62 (I): H 7.270 7.270 8.132 -0.862 RESID 63 (K): N 119.938 119.938 119.811 0.127 RESID 63 (K): HA 3.497 3.497 4.069 -0.572 RESID 63 (K): C 175.475 175.475 176.378 -0.903 RESID 63 (K): CA 57.972 57.972 57.757 0.215 RESID 63 (K): CB 34.642 34.642 32.639 2.003 RESID 63 (K): H 6.897 6.897 7.411 -0.514 RESID 64 (Y): N 113.838 113.838 119.957 -6.119 RESID 64 (Y): HA 5.445 5.445 4.868 0.577 RESID 64 (Y): C 176.068 176.068 175.033 1.035 RESID 64 (Y): CA 57.164 57.164 58.399 -1.235 RESID 64 (Y): CB 42.188 42.188 39.503 2.685 RESID 64 (Y): H 8.300 8.300 7.468 0.832 RESID 65 (M): N 115.571 115.571 116.875 -1.304 RESID 65 (M): HA 5.389 5.389 4.535 0.854 RESID 65 (M): C 175.847 175.847 174.501 1.346 RESID 65 (M): CA 54.978 54.978 54.755 0.223 RESID 65 (M): CB 38.759 38.759 37.610 1.149 RESID 65 (M): H 9.058 9.058 8.168 0.890 RESID 66 (H): N 122.384 122.384 120.946 1.438 RESID 66 (H): HA 5.197 5.197 4.977 0.220 RESID 66 (H): CA 57.260 57.260 56.480 0.780 RESID 66 (H): CB 32.631 32.631 30.876 1.755 RESID 66 (H): H 8.815 8.815 8.350 0.465 RESID 67 (E): N 124.765 124.765 124.806 -0.041 RESID 67 (E): HA 3.835 3.835 4.126 -0.291 RESID 67 (E): C 178.256 178.256 178.477 -0.221 RESID 67 (E): CA 60.618 60.618 60.411 0.207 RESID 67 (E): CB 29.700 29.700 29.820 -0.120 RESID 67 (E): H 9.641 9.641 8.470 1.171 RESID 68 (S): N 113.370 113.370 115.174 -1.804 RESID 68 (S): HA 4.152 4.152 4.275 -0.123 RESID 68 (S): C 178.002 178.002 176.850 1.152 RESID 68 (S): CA 61.362 61.362 61.723 -0.361 RESID 68 (S): CB 61.452 61.452 63.008 -1.556 RESID 68 (S): H 8.955 8.955 8.434 0.521 RESID 69 (C): N 122.727 122.727 120.147 2.580 RESID 69 (C): HA 4.160 4.160 4.284 -0.124 RESID 69 (C): C 177.115 177.115 177.329 -0.214 RESID 69 (C): CA 63.019 63.019 62.834 0.185 RESID 69 (C): CB 29.086 29.086 25.964 3.122 RESID 69 (C): H 6.920 6.920 8.531 -1.611 RESID 70 (L): N 122.241 122.241 122.246 -0.005 RESID 70 (L): HA 4.347 4.347 4.152 0.195 RESID 70 (L): C 178.544 178.544 178.467 0.077 RESID 70 (L): CA 58.577 58.577 58.619 -0.042 RESID 70 (L): CB 41.451 41.451 41.853 -0.402 RESID 70 (L): H 8.262 8.262 8.594 -0.332 RESID 71 (L): N 119.025 119.025 116.102 2.923 RESID 71 (L): HA 4.122 4.122 4.178 -0.056 RESID 71 (L): C 180.508 180.508 178.053 2.455 RESID 71 (L): CA 58.220 58.220 57.833 0.387 RESID 71 (L): CB 40.824 40.824 41.655 -0.831 RESID 71 (L): H 8.462 8.462 7.985 0.477 RESID 72 (E): N 120.884 120.884 117.381 3.503 RESID 72 (E): HA 4.173 4.173 4.332 -0.159 RESID 72 (E): C 179.009 179.009 178.520 0.489 RESID 72 (E): CA 59.167 59.167 58.192 0.975 RESID 72 (E): CB 29.528 29.528 30.090 -0.562 RESID 72 (E): H 8.180 8.180 7.594 0.586 RESID 73 (W): N 123.815 123.815 123.499 0.316 RESID 73 (W): HA 4.375 4.375 4.398 -0.023 RESID 73 (W): C 179.478 179.478 178.971 0.507 RESID 73 (W): CA 61.361 61.361 61.900 -0.539 RESID 73 (W): CB 27.913 27.913 29.716 -1.803 RESID 73 (W): H 8.402 8.402 8.656 -0.254 RESID 74 (V): N 119.873 119.873 116.654 3.219 RESID 74 (V): HA 3.060 3.060 3.620 -0.560 RESID 74 (V): C 178.383 178.383 177.799 0.584 RESID 74 (V): CA 66.676 66.676 65.789 0.887 RESID 74 (V): CB 31.652 31.652 30.515 1.137 RESID 74 (V): H 8.941 8.941 8.348 0.593 RESID 75 (A): N 121.564 121.564 122.210 -0.646 RESID 75 (A): HA 4.236 4.236 4.323 -0.087 RESID 75 (A): C 181.503 181.503 178.255 3.248 RESID 75 (A): CA 54.882 54.882 53.394 1.488 RESID 75 (A): CB 17.722 17.722 18.775 -1.053 RESID 75 (A): H 7.948 7.948 8.458 -0.510 RESID 76 (S): N 115.689 115.689 113.163 2.526 RESID 76 (S): HA 4.300 4.300 4.478 -0.178 RESID 76 (S): C 174.997 174.997 174.765 0.232 RESID 76 (S): CA 60.689 60.689 59.712 0.977 RESID 76 (S): CB 62.845 62.845 63.144 -0.298 RESID 76 (S): H 8.033 8.033 7.940 0.093 RESID 77 (K): N 120.718 120.718 120.013 0.705 RESID 77 (K): HA 4.196 4.196 4.336 -0.140 RESID 77 (K): C 175.996 175.996 176.040 -0.044 RESID 77 (K): CA 55.087 55.087 55.158 -0.071 RESID 77 (K): CB 31.598 31.598 32.056 -0.458 RESID 77 (K): H 7.275 7.275 7.215 0.060 RESID 78 (N): N 115.506 115.506 117.051 -1.545 RESID 78 (N): HA 4.347 4.347 4.314 0.033 RESID 78 (N): C 174.093 174.093 173.977 0.116 RESID 78 (N): CA 54.062 54.062 54.037 0.025 RESID 78 (N): CB 37.094 37.094 37.387 -0.293 RESID 78 (N): H 8.044 8.044 8.383 -0.339 RESID 79 (I): N 118.216 118.216 116.834 1.382 RESID 79 (I): HA 4.032 4.032 4.329 -0.297 RESID 79 (I): C 174.860 174.860 173.886 0.974 RESID 79 (I): CA 60.386 60.386 59.833 0.553 RESID 79 (I): CB 39.354 39.354 42.259 -2.905 RESID 79 (I): H 7.235 7.235 7.674 -0.439 RESID 80 (D): N 125.623 125.623 123.393 2.230 RESID 80 (D): HA 4.661 4.661 5.003 -0.342 RESID 80 (D): C 176.862 176.862 176.920 -0.058 RESID 80 (D): CA 52.630 52.630 52.314 0.316 RESID 80 (D): CB 40.613 40.613 41.873 -1.260 RESID 80 (D): H 8.397 8.397 8.588 -0.191 RESID 81 (I): N 120.855 120.855 122.585 -1.730 RESID 81 (I): HA 4.086 4.086 3.928 0.158 RESID 81 (I): C 175.942 175.942 176.262 -0.320 RESID 81 (I): CA 61.676 61.676 62.688 -1.012 RESID 81 (I): CB 38.026 38.026 37.457 0.569 RESID 81 (I): H 8.107 8.107 8.672 -0.565 RESID 82 (S): N 117.630 117.630 114.933 2.697 RESID 82 (S): HA 4.296 4.296 4.347 -0.051 RESID 82 (S): C 174.374 174.374 174.707 -0.333 RESID 82 (S): CA 59.630 59.630 59.340 0.291 RESID 82 (S): CB 63.682 63.682 63.875 -0.193 RESID 82 (S): H 8.487 8.487 8.329 0.158 RESID 83 (K): N 123.270 123.270 122.004 1.266 RESID 83 (K): HA 4.642 4.642 4.643 -0.001 RESID 83 (K): C 174.067 174.067 175.349 -1.282 RESID 83 (K): CA 53.418 53.418 53.719 -0.301 RESID 83 (K): CB 32.686 32.686 32.639 0.047 RESID 83 (K): H 7.303 7.303 7.412 -0.109 RESID 84 (P): HA 4.364 4.364 4.578 -0.214 RESID 84 (P): C 177.882 177.882 177.328 0.554 RESID 84 (P): CA 63.404 63.404 63.603 -0.199 RESID 84 (P): CB 31.851 31.851 31.694 0.157 RESID 85 (G): N 110.824 110.824 107.310 3.514 RESID 85 (G): C 174.369 174.369 174.284 0.085 RESID 85 (G): CA 45.423 45.423 44.313 1.110 RESID 85 (G): H 8.734 8.734 8.187 0.547 RESID 86 (A): N 123.451 123.451 123.515 -0.064 RESID 86 (A): HA 4.196 4.196 4.243 -0.047 RESID 86 (A): C 176.903 176.903 176.232 0.671 RESID 86 (A): CA 52.738 52.738 52.611 0.127 RESID 86 (A): CB 19.474 19.474 19.602 -0.128 RESID 86 (A): H 7.758 7.758 7.653 0.105 RESID 87 (D): N 121.067 121.067 121.218 -0.151 RESID 87 (D): HA 4.673 4.673 4.725 -0.052 RESID 87 (D): C 175.099 175.099 174.561 0.538 RESID 87 (D): CA 53.589 53.589 54.133 -0.543 RESID 87 (D): CB 41.569 41.569 41.008 0.561 RESID 87 (D): H 8.337 8.337 8.553 -0.216 RESID 88 (V): N 122.712 122.712 121.281 1.431 RESID 88 (V): HA 4.143 4.143 3.989 0.154 RESID 88 (V): C 174.514 174.514 174.503 0.011 RESID 88 (V): CA 61.651 61.651 63.413 -1.762 RESID 88 (V): CB 32.922 32.922 31.361 1.561 RESID 88 (V): H 8.540 8.540 8.090 0.450 RESID 89 (K): N 125.461 125.461 127.883 -2.422 RESID 89 (K): HA 4.776 4.776 4.815 -0.039 RESID 89 (K): C 175.938 175.938 175.295 0.643 RESID 89 (K): CA 54.478 54.478 54.972 -0.494 RESID 89 (K): CB 34.941 34.941 35.814 -0.873 RESID 89 (K): H 8.462 8.462 7.891 0.571 RESID 90 (C): N 124.380 124.380 123.819 0.561 RESID 90 (C): HA 4.183 4.183 4.774 -0.591 RESID 90 (C): C 177.351 177.351 175.917 1.434 RESID 90 (C): CA 60.039 60.039 59.566 0.473 RESID 90 (C): CB 31.778 31.778 28.759 3.019 RESID 90 (C): H 8.317 8.317 8.795 -0.478 RESID 91 (D): N 128.191 128.191 120.616 7.575 RESID 91 (D): HA 4.424 4.424 4.861 -0.437 RESID 91 (D): C 174.681 174.681 176.588 -1.907 RESID 91 (D): CA 56.060 56.060 55.019 1.042 RESID 91 (D): CB 40.807 40.807 41.688 -0.881 RESID 91 (D): H 8.561 8.561 8.810 -0.249 RESID 92 (I): N 122.766 122.766 121.330 1.436 RESID 92 (I): HA 3.879 3.879 4.051 -0.172 RESID 92 (I): C 176.680 176.680 177.488 -0.808 RESID 92 (I): CA 63.083 63.083 63.676 -0.593 RESID 92 (I): CB 38.183 38.183 38.812 -0.629 RESID 92 (I): H 9.424 9.424 8.034 1.390 RESID 93 (C): N 117.960 117.960 114.686 3.274 RESID 93 (C): HA 4.622 4.622 4.934 -0.312 RESID 93 (C): C 176.641 176.641 175.025 1.616 RESID 93 (C): CA 58.994 58.994 57.813 1.181 RESID 93 (C): CB 30.841 30.841 28.813 2.028 RESID 93 (C): H 8.272 8.272 8.599 -0.327 RESID 94 (H): N 114.083 114.083 116.994 -2.911 RESID 94 (H): HA 4.642 4.642 4.228 0.414 RESID 94 (H): CA 56.845 56.845 57.054 -0.209 RESID 94 (H): CB 26.048 26.048 26.588 -0.540 RESID 94 (H): H 7.147 7.147 8.514 -1.367 RESID 95 (Y): N 122.437 122.437 121.200 1.237 RESID 95 (Y): HA 4.848 4.848 4.545 0.303 RESID 95 (Y): C 173.495 173.495 174.342 -0.847 RESID 95 (Y): CA 57.345 57.345 56.891 0.454 RESID 95 (Y): CB 39.716 39.716 38.272 1.444 RESID 95 (Y): H 8.587 8.587 7.694 0.893 RESID 96 (P): HA 4.568 4.568 4.490 0.078 RESID 96 (P): C 175.398 175.398 176.118 -0.720 RESID 96 (P): CA 62.599 62.599 63.151 -0.552 RESID 96 (P): CB 31.939 31.939 32.018 -0.079 RESID 97 (I): N 123.907 123.907 124.054 -0.147 RESID 97 (I): HA 4.004 4.004 4.097 -0.093 RESID 97 (I): C 175.667 175.667 175.573 0.094 RESID 97 (I): CA 60.285 60.285 60.285 0.000 RESID 97 (I): CB 38.237 38.237 37.101 1.136 RESID 97 (I): H 8.293 8.293 8.483 -0.190 RESID 98 (Q): N 127.110 127.110 127.346 -0.236 RESID 98 (Q): HA 4.474 4.474 4.589 -0.115 RESID 98 (Q): C 174.202 174.202 175.335 -1.133 RESID 98 (Q): CA 54.365 54.365 53.552 0.813 RESID 98 (Q): CB 30.049 30.049 28.915 1.134 RESID 98 (Q): H 8.797 8.797 8.637 0.160 RESID 99 (F): N 121.948 121.948 123.435 -1.487 RESID 99 (F): HA 4.537 4.537 4.475 0.062 RESID 99 (F): C 175.135 175.135 176.272 -1.137 RESID 99 (F): CA 57.737 57.737 59.095 -1.358 RESID 99 (F): CB 40.166 40.166 39.115 1.051 RESID 99 (F): H 8.324 8.324 8.209 0.115 RESID 100 (K): N 122.365 122.365 121.812 0.553 RESID 100 (K): HA 4.317 4.317 4.035 0.282 RESID 100 (K): C 175.645 175.645 175.790 -0.145 RESID 100 (K): CA 56.193 56.193 56.788 -0.595 RESID 100 (K): CB 33.126 33.126 32.286 0.840 RESID 100 (K): H 8.327 8.327 8.295 0.032 N HA C CA CB H RESID 21 (N): 0.271 -0.194 1.272 0.848 -1.102 0.538 RESID 22 (E): 0.753 -0.021 -1.075 0.088 -0.051 -0.131 RESID 23 (E): -2.372 0.147 0.665 0.485 2.703 -0.297 RESID 24 (T): 0.468 0.408 0.737 -1.148 0.860 0.412 RESID 25 (D): 3.100 -0.178 1.962 0.508 -0.828 0.069 RESID 26 (T): -1.784 -0.462 2.259 -0.501 -0.251 -0.403 RESID 27 (A): 0.188 -0.378 1.420 -0.031 -1.315 -0.230 RESID 28 (T): 0.850 -0.140 0.809 -0.620 0.874 -0.123 RESID 29 (F): -0.353 -0.091 1.787 0.206 -1.765 0.601 RESID 30 (N): -3.010 0.144 1.794 -0.068 -0.280 0.773 RESID 31 (D): -0.797 0.026 -0.291 0.100 0.239 1.230 RESID 32 (D): -0.868 0.364 -0.344 -2.438 0.405 -0.476 RESID 33 (A): 1.988 0.139 -0.142 -1.933 -0.451 0.219 RESID 34 (P): ----- 0.116 -0.660 -0.428 -0.065 ----- RESID 35 (S): -2.287 -0.212 1.733 0.538 0.654 -0.290 RESID 36 (G): 4.392 ----- 1.078 -0.174 ----- 1.564 RESID 37 (A): -0.560 -0.313 0.627 0.047 0.080 0.019 RESID 38 (T): -0.708 -0.201 -0.500 -1.740 1.944 0.159 RESID 39 (C): 0.213 -0.678 1.729 -0.157 2.773 -0.033 RESID 40 (R): -0.783 0.146 -2.301 -0.452 0.944 0.603 RESID 41 (I): 2.659 0.098 -0.246 -0.591 -0.888 1.153 RESID 42 (C): 3.288 -0.015 1.262 1.267 1.610 0.422 RESID 43 (R): -0.534 0.188 -1.105 0.635 -0.190 -0.488 RESID 44 (G): 2.846 ----- 0.453 -0.498 ----- 1.414 RESID 45 (E): -3.090 -0.057 1.230 -0.107 0.790 -0.005 RESID 46 (A): -0.475 0.096 0.170 0.226 0.497 0.394 RESID 47 (T): -1.642 0.038 1.263 -0.992 0.218 -0.203 RESID 48 (E): -0.800 -0.225 1.335 1.485 0.045 0.059 RESID 49 (D): -4.005 -0.018 -0.633 -0.598 -1.153 0.449 RESID 50 (N): 1.808 0.105 -1.943 -0.594 -0.848 -0.019 RESID 51 (P): ----- 0.085 1.188 -0.717 0.293 ----- RESID 52 (L): -0.880 -0.571 -0.290 -0.572 -0.921 0.163 RESID 53 (F): 2.462 0.656 2.086 0.424 0.898 0.861 RESID 54 (H): 1.616 0.772 ----- -1.454 -0.698 0.960 RESID 55 (P): ----- 0.026 -1.126 0.339 0.575 ----- RESID 56 (C): 3.583 0.307 -0.087 0.487 0.570 -0.014 RESID 57 (K): -0.227 -0.218 0.437 -0.322 0.220 -0.266 RESID 58 (C): 7.524 -0.172 -0.099 4.711 4.040 0.259 RESID 59 (R): 1.563 0.513 0.947 -2.094 2.781 0.512 RESID 60 (G): -0.841 ----- 1.354 1.059 ----- 0.444 RESID 61 (S): ----- 0.294 -0.440 -0.472 -0.094 ----- RESID 62 (I): -2.241 0.578 -1.719 -0.879 1.730 -0.862 RESID 63 (K): 0.127 -0.572 -0.903 0.215 2.003 -0.514 RESID 64 (Y): -6.119 0.577 1.035 -1.235 2.685 0.832 RESID 65 (M): -1.304 0.854 1.346 0.223 1.149 0.890 RESID 66 (H): 1.438 0.220 ----- 0.780 1.755 0.465 RESID 67 (E): -0.041 -0.291 -0.221 0.207 -0.120 1.171 RESID 68 (S): -1.804 -0.123 1.152 -0.361 -1.556 0.521 RESID 69 (C): 2.580 -0.124 -0.214 0.185 3.122 -1.611 RESID 70 (L): -0.005 0.195 0.077 -0.042 -0.402 -0.332 RESID 71 (L): 2.923 -0.056 2.455 0.387 -0.831 0.477 RESID 72 (E): 3.503 -0.159 0.489 0.975 -0.562 0.586 RESID 73 (W): 0.316 -0.023 0.507 -0.539 -1.803 -0.254 RESID 74 (V): 3.219 -0.560 0.584 0.887 1.137 0.593 RESID 75 (A): -0.646 -0.087 3.248 1.488 -1.053 -0.510 RESID 76 (S): 2.526 -0.178 0.232 0.977 -0.298 0.093 RESID 77 (K): 0.705 -0.140 -0.044 -0.071 -0.458 0.060 RESID 78 (N): -1.545 0.033 0.116 0.025 -0.293 -0.339 RESID 79 (I): 1.382 -0.297 0.974 0.553 -2.905 -0.439 RESID 80 (D): 2.230 -0.342 -0.058 0.316 -1.260 -0.191 RESID 81 (I): -1.730 0.158 -0.320 -1.012 0.569 -0.565 RESID 82 (S): 2.697 -0.051 -0.333 0.291 -0.193 0.158 RESID 83 (K): 1.266 -0.001 -1.282 -0.301 0.047 -0.109 RESID 84 (P): ----- -0.214 0.554 -0.199 0.157 ----- RESID 85 (G): 3.514 ----- 0.085 1.110 ----- 0.547 RESID 86 (A): -0.064 -0.047 0.671 0.127 -0.128 0.105 RESID 87 (D): -0.151 -0.052 0.538 -0.543 0.561 -0.216 RESID 88 (V): 1.431 0.154 0.011 -1.762 1.561 0.450 RESID 89 (K): -2.422 -0.039 0.643 -0.494 -0.873 0.571 RESID 90 (C): 0.561 -0.591 1.434 0.473 3.019 -0.478 RESID 91 (D): 7.575 -0.437 -1.907 1.042 -0.881 -0.249 RESID 92 (I): 1.436 -0.172 -0.808 -0.593 -0.629 1.390 RESID 93 (C): 3.274 -0.312 1.616 1.181 2.028 -0.327 RESID 94 (H): -2.911 0.414 ----- -0.209 -0.540 -1.367 RESID 95 (Y): 1.237 0.303 -0.847 0.454 1.444 0.893 RESID 96 (P): ----- 0.078 -0.720 -0.552 -0.079 ----- RESID 97 (I): -0.147 -0.093 0.094 0.000 1.136 -0.190 RESID 98 (Q): -0.236 -0.115 -1.133 0.813 1.134 0.160 RESID 99 (F): -1.487 0.062 -1.137 -1.358 1.051 0.115 RESID 100 (K): 0.553 0.282 -0.145 -0.595 0.840 0.032 DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 75 Average Difference: -0.497 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 85 Average Difference: 0.011 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 78 Average Difference: -0.320 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 81 Average Difference: 0.039 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 77 Average Difference: -0.335 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 75 Average Difference: -0.152 +/- 0.597 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 127.445 0.215 RESID 20 (A): HA 4.316 4.316 4.526 -0.210 RESID 20 (A): C 177.290 177.290 177.724 -0.434 RESID 20 (A): CA 52.150 52.150 51.903 0.247 RESID 20 (A): CB 19.264 19.264 19.614 -0.350 RESID 20 (A): H 8.390 8.390 8.374 0.016 RESID 21 (N): N 118.023 118.023 118.934 -0.911 RESID 21 (N): HA 4.611 4.611 4.612 -0.001 RESID 21 (N): C 175.171 175.171 174.946 0.225 RESID 21 (N): CA 53.209 53.209 53.928 -0.719 RESID 21 (N): CB 38.804 38.804 38.851 -0.047 RESID 21 (N): H 8.393 8.393 8.700 -0.307 RESID 22 (E): N 121.629 121.629 118.888 2.741 RESID 22 (E): HA 4.254 4.254 4.476 -0.222 RESID 22 (E): C 176.534 176.534 174.877 1.657 RESID 22 (E): CA 56.771 56.771 55.786 0.985 RESID 22 (E): CB 30.126 30.126 30.503 -0.377 RESID 22 (E): H 8.446 8.446 7.731 0.715 RESID 23 (E): N 121.889 121.889 120.233 1.656 RESID 23 (E): HA 4.360 4.360 4.484 -0.124 RESID 23 (E): C 176.767 176.767 175.773 0.994 RESID 23 (E): CA 56.591 56.591 56.137 0.454 RESID 23 (E): CB 30.158 30.158 31.327 -1.169 RESID 23 (E): H 8.448 8.448 8.322 0.126 RESID 24 (T): N 114.661 114.661 113.716 0.945 RESID 24 (T): HA 4.319 4.319 4.575 -0.256 RESID 24 (T): C 174.398 174.398 174.617 -0.219 RESID 24 (T): CA 62.010 62.010 61.602 0.408 RESID 24 (T): CB 69.692 69.692 69.988 -0.296 RESID 24 (T): H 8.142 8.142 8.237 -0.095 RESID 25 (D): N 122.994 122.994 123.811 -0.817 RESID 25 (D): HA 4.674 4.674 4.524 0.150 RESID 25 (D): C 176.497 176.497 176.868 -0.371 RESID 25 (D): CA 54.449 54.449 55.918 -1.469 RESID 25 (D): CB 41.153 41.153 41.213 -0.060 RESID 25 (D): H 8.444 8.444 8.716 -0.272 RESID 26 (T): N 114.547 114.547 112.069 2.478 RESID 26 (T): HA 4.231 4.231 4.335 -0.104 RESID 26 (T): C 174.566 174.566 173.530 1.036 RESID 26 (T): CA 62.002 62.002 61.475 0.527 RESID 26 (T): CB 69.434 69.434 70.073 -0.639 RESID 26 (T): H 8.090 8.090 7.720 0.370 RESID 27 (A): N 126.213 126.213 122.162 4.051 RESID 27 (A): HA 4.323 4.323 4.701 -0.378 RESID 27 (A): C 177.797 177.797 175.708 2.089 RESID 27 (A): CA 52.670 52.670 51.898 0.772 RESID 27 (A): CB 19.160 19.160 21.090 -1.930 RESID 27 (A): H 8.277 8.277 8.253 0.024 RESID 28 (T): N 112.647 112.647 113.221 -0.574 RESID 28 (T): HA 4.252 4.252 4.916 -0.664 RESID 28 (T): C 174.285 174.285 172.948 1.337 RESID 28 (T): CA 61.637 61.637 62.148 -0.510 RESID 28 (T): CB 69.801 69.801 70.191 -0.389 RESID 28 (T): H 7.968 7.968 8.120 -0.152 RESID 29 (F): N 121.941 121.941 123.224 -1.283 RESID 29 (F): HA 4.596 4.596 4.766 -0.170 RESID 29 (F): C 175.273 175.273 174.348 0.925 RESID 29 (F): CA 57.719 57.719 57.526 0.193 RESID 29 (F): CB 39.506 39.506 41.753 -2.247 RESID 29 (F): H 8.170 8.170 8.898 -0.728 RESID 30 (N): N 120.233 120.233 119.875 0.358 RESID 30 (N): HA 4.648 4.648 4.340 0.308 RESID 30 (N): C 174.482 174.482 174.746 -0.264 RESID 30 (N): CA 53.332 53.332 54.639 -1.307 RESID 30 (N): CB 39.053 39.053 38.393 0.660 RESID 30 (N): H 8.293 8.293 7.715 0.578 RESID 31 (D): N 121.229 121.229 120.592 0.637 RESID 31 (D): HA 4.623 4.623 4.728 -0.105 RESID 31 (D): C 175.789 175.789 175.165 0.624 RESID 31 (D): CA 54.089 54.089 54.161 -0.072 RESID 31 (D): CB 41.187 41.187 39.259 1.928 RESID 31 (D): H 8.321 8.321 8.584 -0.263 RESID 32 (D): N 120.919 120.919 120.093 0.826 RESID 32 (D): HA 4.571 4.571 4.517 0.054 RESID 32 (D): C 175.900 175.900 175.140 0.760 RESID 32 (D): CA 54.099 54.099 54.374 -0.275 RESID 32 (D): CB 41.220 41.220 41.184 0.035 RESID 32 (D): H 8.172 8.172 7.710 0.462 RESID 33 (A): N 125.636 125.636 121.017 4.619 RESID 33 (A): HA 4.312 4.312 4.566 -0.254 RESID 33 (A): C 175.273 175.273 175.088 0.185 RESID 33 (A): CA 50.244 50.244 50.035 0.209 RESID 33 (A): CB 17.832 17.832 19.870 -2.038 RESID 33 (A): H 8.305 8.305 7.327 0.978 RESID 34 (P): HA 4.401 4.401 4.388 0.013 RESID 34 (P): C 177.252 177.252 177.228 0.024 RESID 34 (P): CA 62.260 62.260 62.912 -0.652 RESID 34 (P): CB 32.131 32.131 32.423 -0.292 RESID 35 (S): N 116.284 116.284 116.011 0.273 RESID 35 (S): HA 4.182 4.182 4.361 -0.179 RESID 35 (S): C 175.934 175.934 174.638 1.296 RESID 35 (S): CA 59.585 59.585 59.344 0.240 RESID 35 (S): CB 62.799 62.799 63.178 -0.380 RESID 35 (S): H 8.452 8.452 8.500 -0.048 RESID 36 (G): N 113.257 113.257 108.042 5.215 RESID 36 (G): C 173.991 173.991 172.747 1.244 RESID 36 (G): CA 44.949 44.949 44.966 -0.017 RESID 36 (G): H 8.801 8.801 7.744 1.057 RESID 37 (A): N 122.946 122.946 124.474 -1.528 RESID 37 (A): HA 4.159 4.159 4.292 -0.133 RESID 37 (A): C 176.558 176.558 175.611 0.947 RESID 37 (A): CA 52.459 52.459 52.296 0.163 RESID 37 (A): CB 19.578 19.578 18.850 0.728 RESID 37 (A): H 7.470 7.470 7.157 0.313 RESID 38 (T): N 108.158 108.158 112.123 -3.965 RESID 38 (T): HA 4.553 4.553 4.696 -0.143 RESID 38 (T): C 172.739 172.739 174.594 -1.855 RESID 38 (T): CA 58.579 58.579 59.955 -1.376 RESID 38 (T): CB 73.418 73.418 71.168 2.250 RESID 38 (T): H 8.120 8.120 7.944 0.176 RESID 39 (C): N 121.920 121.920 124.857 -2.937 RESID 39 (C): HA 3.854 3.854 4.200 -0.346 RESID 39 (C): C 177.830 177.830 176.535 1.295 RESID 39 (C): CA 57.700 57.700 59.069 -1.369 RESID 39 (C): CB 31.651 31.651 27.527 4.123 RESID 39 (C): H 8.402 8.402 8.600 -0.198 RESID 40 (R): N 128.436 128.436 130.196 -1.760 RESID 40 (R): HA 4.279 4.279 4.184 0.095 RESID 40 (R): C 175.168 175.168 176.803 -1.635 RESID 40 (R): CA 57.889 57.889 58.184 -0.295 RESID 40 (R): CB 30.305 30.305 29.873 0.432 RESID 40 (R): H 9.295 9.295 8.700 0.595 RESID 41 (I): N 122.242 122.242 119.639 2.603 RESID 41 (I): HA 4.136 4.136 4.083 0.053 RESID 41 (I): C 176.481 176.481 177.113 -0.632 RESID 41 (I): CA 63.060 63.060 63.093 -0.032 RESID 41 (I): CB 38.254 38.254 39.159 -0.905 RESID 41 (I): H 8.815 8.815 7.825 0.990 RESID 42 (C): N 117.531 117.531 114.983 2.548 RESID 42 (C): HA 4.935 4.935 4.885 0.050 RESID 42 (C): C 176.274 176.274 175.248 1.026 RESID 42 (C): CA 58.852 58.852 58.071 0.781 RESID 42 (C): CB 31.660 31.660 29.813 1.847 RESID 42 (C): H 8.106 8.106 7.912 0.194 RESID 43 (R): N 117.857 117.857 117.830 0.027 RESID 43 (R): HA 4.221 4.221 4.073 0.148 RESID 43 (R): C 174.812 174.812 175.284 -0.472 RESID 43 (R): CA 57.538 57.538 56.694 0.844 RESID 43 (R): CB 26.652 26.652 26.397 0.255 RESID 43 (R): H 8.136 8.136 8.383 -0.247 RESID 44 (G): N 109.745 109.745 106.306 3.439 RESID 44 (G): C 173.989 173.989 173.099 0.890 RESID 44 (G): CA 43.553 43.553 43.730 -0.177 RESID 44 (G): H 9.141 9.141 7.852 1.289 RESID 45 (E): N 118.809 118.809 122.502 -3.693 RESID 45 (E): HA 4.589 4.589 4.716 -0.127 RESID 45 (E): C 178.579 178.579 177.412 1.167 RESID 45 (E): CA 55.749 55.749 56.206 -0.457 RESID 45 (E): CB 31.996 31.996 30.830 1.166 RESID 45 (E): H 8.590 8.590 8.685 -0.095 RESID 46 (A): N 124.112 124.112 123.257 0.855 RESID 46 (A): HA 4.531 4.531 4.344 0.187 RESID 46 (A): C 177.412 177.412 177.264 0.148 RESID 46 (A): CA 53.084 53.084 52.738 0.346 RESID 46 (A): CB 20.001 20.001 19.580 0.421 RESID 46 (A): H 9.026 9.026 7.949 1.077 RESID 47 (T): N 111.787 111.787 114.549 -2.762 RESID 47 (T): HA 4.680 4.680 4.518 0.162 RESID 47 (T): C 176.338 176.338 174.783 1.555 RESID 47 (T): CA 59.810 59.810 60.346 -0.536 RESID 47 (T): CB 71.694 71.694 71.465 0.229 RESID 47 (T): H 7.804 7.804 7.885 -0.081 RESID 48 (E): N 121.604 121.604 118.693 2.911 RESID 48 (E): HA 3.926 3.926 4.298 -0.372 RESID 48 (E): C 177.281 177.281 176.277 1.004 RESID 48 (E): CA 59.692 59.692 58.769 0.923 RESID 48 (E): CB 29.355 29.355 29.724 -0.368 RESID 48 (E): H 9.009 9.009 8.678 0.331 RESID 49 (D): N 113.640 113.640 117.454 -3.814 RESID 49 (D): HA 4.649 4.649 4.731 -0.082 RESID 49 (D): C 174.999 174.999 176.114 -1.115 RESID 49 (D): CA 53.704 53.704 54.558 -0.854 RESID 49 (D): CB 41.168 41.168 42.554 -1.386 RESID 49 (D): H 8.075 8.075 7.603 0.472 RESID 50 (N): N 119.280 119.280 117.836 1.444 RESID 50 (N): HA 5.226 5.226 5.227 -0.001 RESID 50 (N): C 171.070 171.070 173.303 -2.233 RESID 50 (N): CA 50.175 50.175 50.023 0.152 RESID 50 (N): CB 38.211 38.211 39.709 -1.498 RESID 50 (N): H 7.641 7.641 8.089 -0.448 RESID 51 (P): HA 4.598 4.598 4.822 -0.224 RESID 51 (P): C 176.849 176.849 175.496 1.353 RESID 51 (P): CA 62.527 62.527 62.903 -0.376 RESID 51 (P): CB 32.930 32.930 33.372 -0.442 RESID 52 (L): N 116.653 116.653 116.664 -0.011 RESID 52 (L): HA 4.583 4.583 4.949 -0.366 RESID 52 (L): C 176.268 176.268 176.095 0.173 RESID 52 (L): CA 53.319 53.319 53.936 -0.617 RESID 52 (L): CB 43.616 43.616 45.312 -1.696 RESID 52 (L): H 8.229 8.229 8.083 0.146 RESID 53 (F): N 120.436 120.436 116.261 4.175 RESID 53 (F): HA 5.033 5.033 4.997 0.036 RESID 53 (F): C 174.355 174.355 173.026 1.329 RESID 53 (F): CA 56.115 56.115 55.531 0.584 RESID 53 (F): CB 41.775 41.775 41.039 0.736 RESID 53 (F): H 8.923 8.923 7.628 1.296 RESID 54 (H): N 117.573 117.573 116.682 0.891 RESID 54 (H): HA 5.625 5.625 5.228 0.397 RESID 54 (H): CA 50.628 50.628 51.729 -1.101 RESID 54 (H): CB 29.486 29.486 28.358 1.128 RESID 54 (H): H 9.032 9.032 8.029 1.003 RESID 55 (P): HA 4.594 4.594 4.613 -0.019 RESID 55 (P): C 174.796 174.796 176.317 -1.521 RESID 55 (P): CA 63.614 63.614 63.899 -0.285 RESID 55 (P): CB 33.489 33.489 32.737 0.752 RESID 56 (C): N 119.946 119.946 116.435 3.511 RESID 56 (C): HA 5.086 5.086 4.674 0.412 RESID 56 (C): C 173.692 173.692 173.237 0.455 RESID 56 (C): CA 57.675 57.675 56.844 0.831 RESID 56 (C): CB 31.064 31.064 30.984 0.080 RESID 56 (C): H 8.001 8.001 7.865 0.136 RESID 57 (K): N 120.022 120.022 121.276 -1.254 RESID 57 (K): HA 4.421 4.421 4.373 0.048 RESID 57 (K): C 177.379 177.379 176.418 0.961 RESID 57 (K): CA 54.715 54.715 54.708 0.007 RESID 57 (K): CB 32.032 32.032 31.457 0.575 RESID 57 (K): H 8.129 8.129 8.279 -0.150 RESID 58 (C): N 125.382 125.382 118.638 6.744 RESID 58 (C): HA 3.975 3.975 4.123 -0.148 RESID 58 (C): C 174.748 174.748 175.012 -0.264 RESID 58 (C): CA 64.683 64.683 58.656 6.027 RESID 58 (C): CB 30.719 30.719 26.016 4.703 RESID 58 (C): H 8.527 8.527 8.013 0.514 RESID 59 (R): N 118.835 118.835 119.871 -1.036 RESID 59 (R): HA 4.397 4.397 3.827 0.570 RESID 59 (R): C 176.564 176.564 175.818 0.746 RESID 59 (R): CA 54.013 54.013 56.412 -2.399 RESID 59 (R): CB 33.554 33.554 29.292 4.262 RESID 59 (R): H 8.180 8.180 7.949 0.231 RESID 60 (G): N 108.153 108.153 111.614 -3.461 RESID 60 (G): C 176.734 176.734 174.781 1.953 RESID 60 (G): CA 46.212 46.212 44.523 1.690 RESID 60 (G): H 8.617 8.617 7.876 0.741 RESID 61 (S): HA 4.324 4.324 4.325 -0.001 RESID 61 (S): C 176.156 176.156 176.535 -0.379 RESID 61 (S): CA 60.664 60.664 61.251 -0.587 RESID 61 (S): CB 62.866 62.866 62.942 -0.076 RESID 62 (I): N 114.512 114.512 116.862 -2.350 RESID 62 (I): HA 4.530 4.530 3.872 0.658 RESID 62 (I): C 173.973 173.973 176.521 -2.548 RESID 62 (I): CA 60.596 60.596 62.511 -1.915 RESID 62 (I): CB 37.616 37.616 36.973 0.643 RESID 62 (I): H 7.270 7.270 7.762 -0.492 RESID 63 (K): N 119.938 119.938 119.565 0.373 RESID 63 (K): HA 3.497 3.497 3.904 -0.407 RESID 63 (K): C 175.475 175.475 175.734 -0.259 RESID 63 (K): CA 57.972 57.972 57.496 0.476 RESID 63 (K): CB 34.642 34.642 31.938 2.704 RESID 63 (K): H 6.897 6.897 7.741 -0.844 RESID 64 (Y): N 113.838 113.838 118.935 -5.097 RESID 64 (Y): HA 5.445 5.445 5.156 0.289 RESID 64 (Y): C 176.068 176.068 174.703 1.365 RESID 64 (Y): CA 57.164 57.164 57.307 -0.143 RESID 64 (Y): CB 42.188 42.188 40.155 2.033 RESID 64 (Y): H 8.300 8.300 7.223 1.077 RESID 65 (M): N 115.571 115.571 117.919 -2.348 RESID 65 (M): HA 5.389 5.389 4.559 0.830 RESID 65 (M): C 175.847 175.847 174.635 1.212 RESID 65 (M): CA 54.978 54.978 54.589 0.389 RESID 65 (M): CB 38.759 38.759 37.535 1.224 RESID 65 (M): H 9.058 9.058 8.167 0.891 RESID 66 (H): N 122.384 122.384 121.759 0.625 RESID 66 (H): HA 5.197 5.197 4.860 0.337 RESID 66 (H): CA 57.260 57.260 56.223 1.037 RESID 66 (H): CB 32.631 32.631 31.191 1.440 RESID 66 (H): H 8.815 8.815 8.388 0.427 RESID 67 (E): N 124.765 124.765 125.484 -0.719 RESID 67 (E): HA 3.835 3.835 4.492 -0.657 RESID 67 (E): C 178.256 178.256 176.194 2.062 RESID 67 (E): CA 60.618 60.618 59.062 1.556 RESID 67 (E): CB 29.700 29.700 29.760 -0.060 RESID 67 (E): H 9.641 9.641 9.158 0.483 RESID 68 (S): N 113.370 113.370 113.393 -0.023 RESID 68 (S): HA 4.152 4.152 4.505 -0.353 RESID 68 (S): C 178.002 178.002 176.037 1.965 RESID 68 (S): CA 61.362 61.362 60.381 0.981 RESID 68 (S): CB 61.452 61.452 63.655 -2.203 RESID 68 (S): H 8.955 8.955 8.268 0.687 RESID 69 (C): N 122.727 122.727 121.503 1.224 RESID 69 (C): HA 4.160 4.160 4.274 -0.114 RESID 69 (C): C 177.115 177.115 176.937 0.178 RESID 69 (C): CA 63.019 63.019 63.361 -0.342 RESID 69 (C): CB 29.086 29.086 25.976 3.110 RESID 69 (C): H 6.920 6.920 8.780 -1.860 RESID 70 (L): N 122.241 122.241 122.656 -0.415 RESID 70 (L): HA 4.347 4.347 4.273 0.074 RESID 70 (L): C 178.544 178.544 178.213 0.331 RESID 70 (L): CA 58.577 58.577 58.809 -0.232 RESID 70 (L): CB 41.451 41.451 41.763 -0.312 RESID 70 (L): H 8.262 8.262 8.679 -0.417 RESID 71 (L): N 119.025 119.025 119.324 -0.299 RESID 71 (L): HA 4.122 4.122 4.061 0.061 RESID 71 (L): C 180.508 180.508 179.158 1.350 RESID 71 (L): CA 58.220 58.220 58.377 -0.157 RESID 71 (L): CB 40.824 40.824 41.804 -0.980 RESID 71 (L): H 8.462 8.462 8.472 -0.010 RESID 72 (E): N 120.884 120.884 118.545 2.339 RESID 72 (E): HA 4.173 4.173 4.250 -0.077 RESID 72 (E): C 179.009 179.009 178.790 0.219 RESID 72 (E): CA 59.167 59.167 59.087 0.080 RESID 72 (E): CB 29.528 29.528 29.911 -0.383 RESID 72 (E): H 8.180 8.180 8.115 0.065 RESID 73 (W): N 123.815 123.815 123.553 0.262 RESID 73 (W): HA 4.375 4.375 4.394 -0.019 RESID 73 (W): C 179.478 179.478 178.551 0.927 RESID 73 (W): CA 61.361 61.361 62.176 -0.815 RESID 73 (W): CB 27.913 27.913 29.695 -1.782 RESID 73 (W): H 8.402 8.402 8.648 -0.246 RESID 74 (V): N 119.873 119.873 115.249 4.624 RESID 74 (V): HA 3.060 3.060 3.456 -0.396 RESID 74 (V): C 178.383 178.383 177.418 0.965 RESID 74 (V): CA 66.676 66.676 65.851 0.825 RESID 74 (V): CB 31.652 31.652 31.356 0.296 RESID 74 (V): H 8.941 8.941 8.778 0.163 RESID 75 (A): N 121.564 121.564 123.177 -1.613 RESID 75 (A): HA 4.236 4.236 4.105 0.131 RESID 75 (A): C 181.503 181.503 180.062 1.441 RESID 75 (A): CA 54.882 54.882 54.704 0.178 RESID 75 (A): CB 17.722 17.722 18.240 -0.518 RESID 75 (A): H 7.948 7.948 7.753 0.195 RESID 76 (S): N 115.689 115.689 114.964 0.725 RESID 76 (S): HA 4.300 4.300 4.229 0.071 RESID 76 (S): C 174.997 174.997 175.984 -0.987 RESID 76 (S): CA 60.689 60.689 61.177 -0.488 RESID 76 (S): CB 62.845 62.845 62.995 -0.150 RESID 76 (S): H 8.033 8.033 8.277 -0.244 RESID 77 (K): N 120.718 120.718 119.439 1.279 RESID 77 (K): HA 4.196 4.196 4.155 0.041 RESID 77 (K): C 175.996 175.996 176.047 -0.051 RESID 77 (K): CA 55.087 55.087 55.587 -0.500 RESID 77 (K): CB 31.598 31.598 31.878 -0.280 RESID 77 (K): H 7.275 7.275 7.407 -0.132 RESID 78 (N): N 115.506 115.506 115.186 0.320 RESID 78 (N): HA 4.347 4.347 4.251 0.096 RESID 78 (N): C 174.093 174.093 174.205 -0.112 RESID 78 (N): CA 54.062 54.062 54.633 -0.571 RESID 78 (N): CB 37.094 37.094 37.206 -0.112 RESID 78 (N): H 8.044 8.044 7.888 0.156 RESID 79 (I): N 118.216 118.216 120.062 -1.846 RESID 79 (I): HA 4.032 4.032 4.218 -0.186 RESID 79 (I): C 174.860 174.860 175.128 -0.268 RESID 79 (I): CA 60.386 60.386 60.358 0.028 RESID 79 (I): CB 39.354 39.354 38.482 0.872 RESID 79 (I): H 7.235 7.235 7.766 -0.531 RESID 80 (D): N 125.623 125.623 128.159 -2.536 RESID 80 (D): HA 4.661 4.661 4.764 -0.103 RESID 80 (D): C 176.862 176.862 177.294 -0.432 RESID 80 (D): CA 52.630 52.630 52.189 0.441 RESID 80 (D): CB 40.613 40.613 40.728 -0.115 RESID 80 (D): H 8.397 8.397 8.789 -0.392 RESID 81 (I): N 120.855 120.855 122.431 -1.576 RESID 81 (I): HA 4.086 4.086 3.928 0.158 RESID 81 (I): C 175.942 175.942 176.160 -0.218 RESID 81 (I): CA 61.676 61.676 62.641 -0.965 RESID 81 (I): CB 38.026 38.026 37.018 1.008 RESID 81 (I): H 8.107 8.107 8.051 0.056 RESID 82 (S): N 117.630 117.630 115.238 2.392 RESID 82 (S): HA 4.296 4.296 4.276 0.020 RESID 82 (S): C 174.374 174.374 175.128 -0.754 RESID 82 (S): CA 59.630 59.630 59.621 0.009 RESID 82 (S): CB 63.682 63.682 63.441 0.241 RESID 82 (S): H 8.487 8.487 8.269 0.218 RESID 83 (K): N 123.270 123.270 121.471 1.799 RESID 83 (K): HA 4.642 4.642 4.611 0.031 RESID 83 (K): C 174.067 174.067 175.205 -1.138 RESID 83 (K): CA 53.418 53.418 53.408 0.010 RESID 83 (K): CB 32.686 32.686 32.663 0.024 RESID 83 (K): H 7.303 7.303 7.503 -0.200 RESID 84 (P): HA 4.364 4.364 4.559 -0.195 RESID 84 (P): C 177.882 177.882 177.351 0.531 RESID 84 (P): CA 63.404 63.404 63.628 -0.224 RESID 84 (P): CB 31.851 31.851 31.566 0.285 RESID 85 (G): N 110.824 110.824 108.136 2.688 RESID 85 (G): C 174.369 174.369 174.474 -0.105 RESID 85 (G): CA 45.423 45.423 44.535 0.888 RESID 85 (G): H 8.734 8.734 8.348 0.386 RESID 86 (A): N 123.451 123.451 123.793 -0.342 RESID 86 (A): HA 4.196 4.196 4.224 -0.028 RESID 86 (A): C 176.903 176.903 176.532 0.371 RESID 86 (A): CA 52.738 52.738 52.362 0.376 RESID 86 (A): CB 19.474 19.474 19.523 -0.049 RESID 86 (A): H 7.758 7.758 7.389 0.369 RESID 87 (D): N 121.067 121.067 122.002 -0.935 RESID 87 (D): HA 4.673 4.673 4.728 -0.055 RESID 87 (D): C 175.099 175.099 175.365 -0.266 RESID 87 (D): CA 53.589 53.589 53.841 -0.252 RESID 87 (D): CB 41.569 41.569 41.289 0.280 RESID 87 (D): H 8.337 8.337 8.545 -0.208 RESID 88 (V): N 122.712 122.712 120.988 1.724 RESID 88 (V): HA 4.143 4.143 4.013 0.130 RESID 88 (V): C 174.514 174.514 175.141 -0.627 RESID 88 (V): CA 61.651 61.651 63.604 -1.953 RESID 88 (V): CB 32.922 32.922 32.255 0.667 RESID 88 (V): H 8.540 8.540 7.867 0.673 RESID 89 (K): N 125.461 125.461 127.856 -2.395 RESID 89 (K): HA 4.776 4.776 4.859 -0.083 RESID 89 (K): C 175.938 175.938 174.985 0.953 RESID 89 (K): CA 54.478 54.478 54.623 -0.145 RESID 89 (K): CB 34.941 34.941 36.214 -1.273 RESID 89 (K): H 8.462 8.462 7.933 0.529 RESID 90 (C): N 124.380 124.380 123.039 1.341 RESID 90 (C): HA 4.183 4.183 4.775 -0.592 RESID 90 (C): C 177.351 177.351 175.414 1.937 RESID 90 (C): CA 60.039 60.039 59.178 0.861 RESID 90 (C): CB 31.778 31.778 29.593 2.185 RESID 90 (C): H 8.317 8.317 8.872 -0.555 RESID 91 (D): N 128.191 128.191 122.050 6.141 RESID 91 (D): HA 4.424 4.424 4.938 -0.514 RESID 91 (D): C 174.681 174.681 176.017 -1.336 RESID 91 (D): CA 56.060 56.060 55.685 0.374 RESID 91 (D): CB 40.807 40.807 41.702 -0.895 RESID 91 (D): H 8.561 8.561 8.766 -0.205 RESID 92 (I): N 122.766 122.766 120.705 2.061 RESID 92 (I): HA 3.879 3.879 4.029 -0.150 RESID 92 (I): C 176.680 176.680 176.951 -0.271 RESID 92 (I): CA 63.083 63.083 63.386 -0.304 RESID 92 (I): CB 38.183 38.183 39.150 -0.967 RESID 92 (I): H 9.424 9.424 7.999 1.425 RESID 93 (C): N 117.960 117.960 113.822 4.138 RESID 93 (C): HA 4.622 4.622 4.757 -0.135 RESID 93 (C): C 176.641 176.641 174.706 1.935 RESID 93 (C): CA 58.994 58.994 57.486 1.508 RESID 93 (C): CB 30.841 30.841 28.980 1.861 RESID 93 (C): H 8.272 8.272 7.916 0.356 RESID 94 (H): N 114.083 114.083 116.310 -2.227 RESID 94 (H): HA 4.642 4.642 4.327 0.315 RESID 94 (H): CA 56.845 56.845 57.580 -0.734 RESID 94 (H): CB 26.048 26.048 26.452 -0.404 RESID 94 (H): H 7.147 7.147 8.236 -1.089 RESID 95 (Y): N 122.437 122.437 120.070 2.367 RESID 95 (Y): HA 4.848 4.848 4.667 0.181 RESID 95 (Y): C 173.495 173.495 174.290 -0.795 RESID 95 (Y): CA 57.345 57.345 56.952 0.393 RESID 95 (Y): CB 39.716 39.716 38.574 1.143 RESID 95 (Y): H 8.587 8.587 7.650 0.937 RESID 96 (P): HA 4.568 4.568 4.556 0.012 RESID 96 (P): C 175.398 175.398 176.075 -0.677 RESID 96 (P): CA 62.599 62.599 63.365 -0.766 RESID 96 (P): CB 31.939 31.939 32.046 -0.107 RESID 97 (I): N 123.907 123.907 122.691 1.216 RESID 97 (I): HA 4.004 4.004 4.455 -0.451 RESID 97 (I): C 175.667 175.667 175.224 0.443 RESID 97 (I): CA 60.285 60.285 60.077 0.208 RESID 97 (I): CB 38.237 38.237 39.679 -1.442 RESID 97 (I): H 8.293 8.293 8.410 -0.117 RESID 98 (Q): N 127.110 127.110 125.532 1.578 RESID 98 (Q): HA 4.474 4.474 4.224 0.250 RESID 98 (Q): C 174.202 174.202 174.888 -0.686 RESID 98 (Q): CA 54.365 54.365 53.352 1.013 RESID 98 (Q): CB 30.049 30.049 31.430 -1.381 RESID 98 (Q): H 8.797 8.797 8.122 0.675 RESID 99 (F): N 121.948 121.948 123.518 -1.570 RESID 99 (F): HA 4.537 4.537 4.329 0.208 RESID 99 (F): C 175.135 175.135 176.690 -1.555 RESID 99 (F): CA 57.737 57.737 57.820 -0.083 RESID 99 (F): CB 40.166 40.166 39.177 0.989 RESID 99 (F): H 8.324 8.324 7.759 0.565 RESID 100 (K): N 122.365 122.365 122.990 -0.625 RESID 100 (K): HA 4.317 4.317 3.908 0.409 RESID 100 (K): C 175.645 175.645 175.150 0.495 RESID 100 (K): CA 56.193 56.193 55.647 0.546 RESID 100 (K): CB 33.126 33.126 29.530 3.596 RESID 100 (K): H 8.327 8.327 8.109 0.218 N HA C CA CB H RESID 21 (N): -0.911 -0.001 0.225 -0.719 -0.047 -0.307 RESID 22 (E): 2.741 -0.222 1.657 0.985 -0.377 0.715 RESID 23 (E): 1.656 -0.124 0.994 0.454 -1.169 0.126 RESID 24 (T): 0.945 -0.256 -0.219 0.408 -0.296 -0.095 RESID 25 (D): -0.817 0.150 -0.371 -1.469 -0.060 -0.272 RESID 26 (T): 2.478 -0.104 1.036 0.527 -0.639 0.370 RESID 27 (A): 4.051 -0.378 2.089 0.772 -1.930 0.024 RESID 28 (T): -0.574 -0.664 1.337 -0.510 -0.389 -0.152 RESID 29 (F): -1.283 -0.170 0.925 0.193 -2.247 -0.728 RESID 30 (N): 0.358 0.308 -0.264 -1.307 0.660 0.578 RESID 31 (D): 0.637 -0.105 0.624 -0.072 1.928 -0.263 RESID 32 (D): 0.826 0.054 0.760 -0.275 0.035 0.462 RESID 33 (A): 4.619 -0.254 0.185 0.209 -2.038 0.978 RESID 34 (P): ----- 0.013 0.024 -0.652 -0.292 ----- RESID 35 (S): 0.273 -0.179 1.296 0.240 -0.380 -0.048 RESID 36 (G): 5.215 ----- 1.244 -0.017 ----- 1.057 RESID 37 (A): -1.528 -0.133 0.947 0.163 0.728 0.313 RESID 38 (T): -3.965 -0.143 -1.855 -1.376 2.250 0.176 RESID 39 (C): -2.937 -0.346 1.295 -1.369 4.123 -0.198 RESID 40 (R): -1.760 0.095 -1.635 -0.295 0.432 0.595 RESID 41 (I): 2.603 0.053 -0.632 -0.032 -0.905 0.990 RESID 42 (C): 2.548 0.050 1.026 0.781 1.847 0.194 RESID 43 (R): 0.027 0.148 -0.472 0.844 0.255 -0.247 RESID 44 (G): 3.439 ----- 0.890 -0.177 ----- 1.289 RESID 45 (E): -3.693 -0.127 1.167 -0.457 1.166 -0.095 RESID 46 (A): 0.855 0.187 0.148 0.346 0.421 1.077 RESID 47 (T): -2.762 0.162 1.555 -0.536 0.229 -0.081 RESID 48 (E): 2.911 -0.372 1.004 0.923 -0.368 0.331 RESID 49 (D): -3.814 -0.082 -1.115 -0.854 -1.386 0.472 RESID 50 (N): 1.444 -0.001 -2.233 0.152 -1.498 -0.448 RESID 51 (P): ----- -0.224 1.353 -0.376 -0.442 ----- RESID 52 (L): -0.011 -0.366 0.173 -0.617 -1.696 0.146 RESID 53 (F): 4.175 0.036 1.329 0.584 0.736 1.296 RESID 54 (H): 0.891 0.397 ----- -1.101 1.128 1.003 RESID 55 (P): ----- -0.019 -1.521 -0.285 0.752 ----- RESID 56 (C): 3.511 0.412 0.455 0.831 0.080 0.136 RESID 57 (K): -1.254 0.048 0.961 0.007 0.575 -0.150 RESID 58 (C): 6.744 -0.148 -0.264 6.027 4.703 0.514 RESID 59 (R): -1.036 0.570 0.746 -2.399 4.262 0.231 RESID 60 (G): -3.461 ----- 1.953 1.690 ----- 0.741 RESID 61 (S): ----- -0.001 -0.379 -0.587 -0.076 ----- RESID 62 (I): -2.350 0.658 -2.548 -1.915 0.643 -0.492 RESID 63 (K): 0.373 -0.407 -0.259 0.476 2.704 -0.844 RESID 64 (Y): -5.097 0.289 1.365 -0.143 2.033 1.077 RESID 65 (M): -2.348 0.830 1.212 0.389 1.224 0.891 RESID 66 (H): 0.625 0.337 ----- 1.037 1.440 0.427 RESID 67 (E): -0.719 -0.657 2.062 1.556 -0.060 0.483 RESID 68 (S): -0.023 -0.353 1.965 0.981 -2.203 0.687 RESID 69 (C): 1.224 -0.114 0.178 -0.342 3.110 -1.860 RESID 70 (L): -0.415 0.074 0.331 -0.232 -0.312 -0.417 RESID 71 (L): -0.299 0.061 1.350 -0.157 -0.980 -0.010 RESID 72 (E): 2.339 -0.077 0.219 0.080 -0.383 0.065 RESID 73 (W): 0.262 -0.019 0.927 -0.815 -1.782 -0.246 RESID 74 (V): 4.624 -0.396 0.965 0.825 0.296 0.163 RESID 75 (A): -1.613 0.131 1.441 0.178 -0.518 0.195 RESID 76 (S): 0.725 0.071 -0.987 -0.488 -0.150 -0.244 RESID 77 (K): 1.279 0.041 -0.051 -0.500 -0.280 -0.132 RESID 78 (N): 0.320 0.096 -0.112 -0.571 -0.112 0.156 RESID 79 (I): -1.846 -0.186 -0.268 0.028 0.872 -0.531 RESID 80 (D): -2.536 -0.103 -0.432 0.441 -0.115 -0.392 RESID 81 (I): -1.576 0.158 -0.218 -0.965 1.008 0.056 RESID 82 (S): 2.392 0.020 -0.754 0.009 0.241 0.218 RESID 83 (K): 1.799 0.031 -1.138 0.010 0.024 -0.200 RESID 84 (P): ----- -0.195 0.531 -0.224 0.285 ----- RESID 85 (G): 2.688 ----- -0.105 0.888 ----- 0.386 RESID 86 (A): -0.342 -0.028 0.371 0.376 -0.049 0.369 RESID 87 (D): -0.935 -0.055 -0.266 -0.252 0.280 -0.208 RESID 88 (V): 1.724 0.130 -0.627 -1.953 0.667 0.673 RESID 89 (K): -2.395 -0.083 0.953 -0.145 -1.273 0.529 RESID 90 (C): 1.341 -0.592 1.937 0.861 2.185 -0.555 RESID 91 (D): 6.141 -0.514 -1.336 0.374 -0.895 -0.205 RESID 92 (I): 2.061 -0.150 -0.271 -0.304 -0.967 1.425 RESID 93 (C): 4.138 -0.135 1.935 1.508 1.861 0.356 RESID 94 (H): -2.227 0.315 ----- -0.734 -0.404 -1.089 RESID 95 (Y): 2.367 0.181 -0.795 0.393 1.143 0.937 RESID 96 (P): ----- 0.012 -0.677 -0.766 -0.107 ----- RESID 97 (I): 1.216 -0.451 0.443 0.208 -1.442 -0.117 RESID 98 (Q): 1.578 0.250 -0.686 1.013 -1.381 0.675 RESID 99 (F): -1.570 0.208 -1.555 -0.083 0.989 0.565 RESID 100 (K): -0.625 0.409 0.495 0.546 3.596 0.218 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 75 Average Difference: -0.475 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 85 Average Difference: 0.028 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 78 Average Difference: -0.277 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 81 Average Difference: -0.031 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 77 Average Difference: -0.272 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 75 Average Difference: -0.183 +/- 0.579 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 130.248 -2.588 RESID 20 (A): HA 4.316 4.316 4.584 -0.268 RESID 20 (A): C 177.290 177.290 176.960 0.330 RESID 20 (A): CA 52.150 52.150 51.705 0.445 RESID 20 (A): CB 19.264 19.264 21.235 -1.971 RESID 20 (A): H 8.390 8.390 8.062 0.328 RESID 21 (N): N 118.023 118.023 118.259 -0.236 RESID 21 (N): HA 4.611 4.611 4.406 0.205 RESID 21 (N): C 175.171 175.171 175.573 -0.402 RESID 21 (N): CA 53.209 53.209 55.225 -2.016 RESID 21 (N): CB 38.804 38.804 37.915 0.889 RESID 21 (N): H 8.393 8.393 8.800 -0.407 RESID 22 (E): N 121.629 121.629 117.053 4.576 RESID 22 (E): HA 4.254 4.254 4.415 -0.161 RESID 22 (E): C 176.534 176.534 177.042 -0.508 RESID 22 (E): CA 56.771 56.771 56.982 -0.211 RESID 22 (E): CB 30.126 30.126 30.146 -0.020 RESID 22 (E): H 8.446 8.446 7.848 0.598 RESID 23 (E): N 121.889 121.889 120.220 1.669 RESID 23 (E): HA 4.360 4.360 4.449 -0.089 RESID 23 (E): C 176.767 176.767 176.929 -0.162 RESID 23 (E): CA 56.591 56.591 56.388 0.203 RESID 23 (E): CB 30.158 30.158 30.171 -0.012 RESID 23 (E): H 8.448 8.448 8.377 0.071 RESID 24 (T): N 114.661 114.661 113.655 1.006 RESID 24 (T): HA 4.319 4.319 4.309 0.010 RESID 24 (T): C 174.398 174.398 174.090 0.308 RESID 24 (T): CA 62.010 62.010 62.005 0.005 RESID 24 (T): CB 69.692 69.692 67.025 2.667 RESID 24 (T): H 8.142 8.142 8.071 0.071 RESID 25 (D): N 122.994 122.994 121.441 1.553 RESID 25 (D): HA 4.674 4.674 4.796 -0.122 RESID 25 (D): C 176.497 176.497 177.381 -0.884 RESID 25 (D): CA 54.449 54.449 53.887 0.562 RESID 25 (D): CB 41.153 41.153 41.629 -0.476 RESID 25 (D): H 8.444 8.444 7.957 0.487 RESID 26 (T): N 114.547 114.547 112.653 1.894 RESID 26 (T): HA 4.231 4.231 4.390 -0.159 RESID 26 (T): C 174.566 174.566 174.644 -0.078 RESID 26 (T): CA 62.002 62.002 61.059 0.943 RESID 26 (T): CB 69.434 69.434 67.670 1.764 RESID 26 (T): H 8.090 8.090 7.949 0.141 RESID 27 (A): N 126.213 126.213 126.266 -0.053 RESID 27 (A): HA 4.323 4.323 4.122 0.201 RESID 27 (A): C 177.797 177.797 176.960 0.837 RESID 27 (A): CA 52.670 52.670 53.010 -0.340 RESID 27 (A): CB 19.160 19.160 19.321 -0.161 RESID 27 (A): H 8.277 8.277 7.755 0.522 RESID 28 (T): N 112.647 112.647 113.938 -1.291 RESID 28 (T): HA 4.252 4.252 4.508 -0.256 RESID 28 (T): C 174.285 174.285 173.078 1.207 RESID 28 (T): CA 61.637 61.637 61.046 0.591 RESID 28 (T): CB 69.801 69.801 70.015 -0.214 RESID 28 (T): H 7.968 7.968 7.847 0.121 RESID 29 (F): N 121.941 121.941 120.568 1.373 RESID 29 (F): HA 4.596 4.596 5.006 -0.410 RESID 29 (F): C 175.273 175.273 174.190 1.083 RESID 29 (F): CA 57.719 57.719 57.441 0.278 RESID 29 (F): CB 39.506 39.506 41.426 -1.920 RESID 29 (F): H 8.170 8.170 8.379 -0.209 RESID 30 (N): N 120.233 120.233 118.872 1.361 RESID 30 (N): HA 4.648 4.648 4.877 -0.229 RESID 30 (N): C 174.482 174.482 174.163 0.319 RESID 30 (N): CA 53.332 53.332 52.876 0.456 RESID 30 (N): CB 39.053 39.053 41.135 -2.082 RESID 30 (N): H 8.293 8.293 8.823 -0.530 RESID 31 (D): N 121.229 121.229 122.754 -1.525 RESID 31 (D): HA 4.623 4.623 4.595 0.028 RESID 31 (D): C 175.789 175.789 175.712 0.077 RESID 31 (D): CA 54.089 54.089 54.104 -0.015 RESID 31 (D): CB 41.187 41.187 39.809 1.378 RESID 31 (D): H 8.321 8.321 8.882 -0.561 RESID 32 (D): N 120.919 120.919 123.297 -2.378 RESID 32 (D): HA 4.571 4.571 4.745 -0.174 RESID 32 (D): C 175.900 175.900 174.524 1.376 RESID 32 (D): CA 54.099 54.099 53.210 0.889 RESID 32 (D): CB 41.220 41.220 40.012 1.208 RESID 32 (D): H 8.172 8.172 8.148 0.024 RESID 33 (A): N 125.636 125.636 123.760 1.876 RESID 33 (A): HA 4.312 4.312 4.951 -0.639 RESID 33 (A): C 175.273 175.273 175.160 0.113 RESID 33 (A): CA 50.244 50.244 49.943 0.301 RESID 33 (A): CB 17.832 17.832 19.428 -1.596 RESID 33 (A): H 8.305 8.305 7.763 0.542 RESID 34 (P): HA 4.401 4.401 4.618 -0.217 RESID 34 (P): C 177.252 177.252 177.344 -0.092 RESID 34 (P): CA 62.260 62.260 62.248 0.012 RESID 34 (P): CB 32.131 32.131 32.845 -0.714 RESID 35 (S): N 116.284 116.284 117.027 -0.743 RESID 35 (S): HA 4.182 4.182 4.362 -0.180 RESID 35 (S): C 175.934 175.934 175.338 0.596 RESID 35 (S): CA 59.585 59.585 59.788 -0.202 RESID 35 (S): CB 62.799 62.799 63.257 -0.458 RESID 35 (S): H 8.452 8.452 8.601 -0.149 RESID 36 (G): N 113.257 113.257 107.976 5.281 RESID 36 (G): C 173.991 173.991 173.758 0.233 RESID 36 (G): CA 44.949 44.949 44.606 0.343 RESID 36 (G): H 8.801 8.801 7.806 0.995 RESID 37 (A): N 122.946 122.946 124.339 -1.393 RESID 37 (A): HA 4.159 4.159 4.205 -0.046 RESID 37 (A): C 176.558 176.558 176.298 0.260 RESID 37 (A): CA 52.459 52.459 52.162 0.297 RESID 37 (A): CB 19.578 19.578 19.272 0.306 RESID 37 (A): H 7.470 7.470 7.049 0.421 RESID 38 (T): N 108.158 108.158 109.039 -0.881 RESID 38 (T): HA 4.553 4.553 4.780 -0.227 RESID 38 (T): C 172.739 172.739 173.803 -1.064 RESID 38 (T): CA 58.579 58.579 59.483 -0.904 RESID 38 (T): CB 73.418 73.418 71.525 1.893 RESID 38 (T): H 8.120 8.120 7.839 0.281 RESID 39 (C): N 121.920 121.920 121.825 0.095 RESID 39 (C): HA 3.854 3.854 4.484 -0.630 RESID 39 (C): C 177.830 177.830 176.375 1.455 RESID 39 (C): CA 57.700 57.700 57.649 0.051 RESID 39 (C): CB 31.651 31.651 28.882 2.769 RESID 39 (C): H 8.402 8.402 8.199 0.203 RESID 40 (R): N 128.436 128.436 128.516 -0.080 RESID 40 (R): HA 4.279 4.279 4.044 0.235 RESID 40 (R): C 175.168 175.168 177.828 -2.660 RESID 40 (R): CA 57.889 57.889 58.966 -1.077 RESID 40 (R): CB 30.305 30.305 29.583 0.722 RESID 40 (R): H 9.295 9.295 8.916 0.379 RESID 41 (I): N 122.242 122.242 119.485 2.757 RESID 41 (I): HA 4.136 4.136 3.965 0.171 RESID 41 (I): C 176.481 176.481 177.370 -0.889 RESID 41 (I): CA 63.060 63.060 63.922 -0.862 RESID 41 (I): CB 38.254 38.254 38.567 -0.313 RESID 41 (I): H 8.815 8.815 7.643 1.172 RESID 42 (C): N 117.531 117.531 116.787 0.744 RESID 42 (C): HA 4.935 4.935 4.669 0.266 RESID 42 (C): C 176.274 176.274 174.818 1.456 RESID 42 (C): CA 58.852 58.852 58.564 0.288 RESID 42 (C): CB 31.660 31.660 28.649 3.010 RESID 42 (C): H 8.106 8.106 7.766 0.340 RESID 43 (R): N 117.857 117.857 117.874 -0.017 RESID 43 (R): HA 4.221 4.221 4.057 0.164 RESID 43 (R): C 174.812 174.812 175.445 -0.633 RESID 43 (R): CA 57.538 57.538 56.300 1.238 RESID 43 (R): CB 26.652 26.652 26.648 0.004 RESID 43 (R): H 8.136 8.136 8.300 -0.164 RESID 44 (G): N 109.745 109.745 106.218 3.527 RESID 44 (G): C 173.989 173.989 172.976 1.013 RESID 44 (G): CA 43.553 43.553 44.012 -0.459 RESID 44 (G): H 9.141 9.141 7.641 1.500 RESID 45 (E): N 118.809 118.809 124.562 -5.753 RESID 45 (E): HA 4.589 4.589 4.554 0.035 RESID 45 (E): C 178.579 178.579 177.652 0.927 RESID 45 (E): CA 55.749 55.749 56.161 -0.412 RESID 45 (E): CB 31.996 31.996 30.318 1.678 RESID 45 (E): H 8.590 8.590 8.692 -0.102 RESID 46 (A): N 124.112 124.112 129.666 -5.554 RESID 46 (A): HA 4.531 4.531 4.342 0.189 RESID 46 (A): C 177.412 177.412 177.249 0.163 RESID 46 (A): CA 53.084 53.084 53.479 -0.395 RESID 46 (A): CB 20.001 20.001 19.478 0.523 RESID 46 (A): H 9.026 9.026 7.947 1.079 RESID 47 (T): N 111.787 111.787 113.984 -2.197 RESID 47 (T): HA 4.680 4.680 4.685 -0.005 RESID 47 (T): C 176.338 176.338 174.961 1.377 RESID 47 (T): CA 59.810 59.810 59.799 0.011 RESID 47 (T): CB 71.694 71.694 71.265 0.429 RESID 47 (T): H 7.804 7.804 8.064 -0.260 RESID 48 (E): N 121.604 121.604 119.310 2.294 RESID 48 (E): HA 3.926 3.926 4.131 -0.205 RESID 48 (E): C 177.281 177.281 176.957 0.324 RESID 48 (E): CA 59.692 59.692 58.782 0.910 RESID 48 (E): CB 29.355 29.355 29.857 -0.502 RESID 48 (E): H 9.009 9.009 8.665 0.344 RESID 49 (D): N 113.640 113.640 118.203 -4.563 RESID 49 (D): HA 4.649 4.649 4.629 0.020 RESID 49 (D): C 174.999 174.999 176.647 -1.648 RESID 49 (D): CA 53.704 53.704 54.863 -1.159 RESID 49 (D): CB 41.168 41.168 41.776 -0.608 RESID 49 (D): H 8.075 8.075 7.790 0.285 RESID 50 (N): N 119.280 119.280 118.503 0.777 RESID 50 (N): HA 5.226 5.226 5.311 -0.085 RESID 50 (N): C 171.070 171.070 173.288 -2.218 RESID 50 (N): CA 50.175 50.175 50.615 -0.440 RESID 50 (N): CB 38.211 38.211 38.840 -0.630 RESID 50 (N): H 7.641 7.641 8.229 -0.588 RESID 51 (P): HA 4.598 4.598 4.378 0.220 RESID 51 (P): C 176.849 176.849 175.900 0.949 RESID 51 (P): CA 62.527 62.527 63.443 -0.916 RESID 51 (P): CB 32.930 32.930 32.588 0.342 RESID 52 (L): N 116.653 116.653 118.375 -1.722 RESID 52 (L): HA 4.583 4.583 5.135 -0.552 RESID 52 (L): C 176.268 176.268 176.933 -0.665 RESID 52 (L): CA 53.319 53.319 53.782 -0.463 RESID 52 (L): CB 43.616 43.616 45.145 -1.529 RESID 52 (L): H 8.229 8.229 8.327 -0.098 RESID 53 (F): N 120.436 120.436 117.304 3.132 RESID 53 (F): HA 5.033 5.033 5.104 -0.071 RESID 53 (F): C 174.355 174.355 173.289 1.066 RESID 53 (F): CA 56.115 56.115 55.790 0.325 RESID 53 (F): CB 41.775 41.775 41.517 0.258 RESID 53 (F): H 8.923 8.923 7.938 0.985 RESID 54 (H): N 117.573 117.573 117.807 -0.234 RESID 54 (H): HA 5.625 5.625 4.928 0.697 RESID 54 (H): CA 50.628 50.628 52.103 -1.475 RESID 54 (H): CB 29.486 29.486 29.756 -0.270 RESID 54 (H): H 9.032 9.032 8.179 0.853 RESID 55 (P): HA 4.594 4.594 4.590 0.004 RESID 55 (P): C 174.796 174.796 176.127 -1.331 RESID 55 (P): CA 63.614 63.614 64.150 -0.536 RESID 55 (P): CB 33.489 33.489 32.541 0.948 RESID 56 (C): N 119.946 119.946 114.695 5.251 RESID 56 (C): HA 5.086 5.086 4.671 0.415 RESID 56 (C): C 173.692 173.692 174.594 -0.902 RESID 56 (C): CA 57.675 57.675 57.770 -0.095 RESID 56 (C): CB 31.064 31.064 29.924 1.141 RESID 56 (C): H 8.001 8.001 7.736 0.265 RESID 57 (K): N 120.022 120.022 122.915 -2.893 RESID 57 (K): HA 4.421 4.421 3.808 0.613 RESID 57 (K): C 177.379 177.379 178.257 -0.878 RESID 57 (K): CA 54.715 54.715 58.823 -4.108 RESID 57 (K): CB 32.032 32.032 31.568 0.464 RESID 57 (K): H 8.129 8.129 8.588 -0.459 RESID 58 (C): N 125.382 125.382 113.928 11.454 RESID 58 (C): HA 3.975 3.975 4.063 -0.088 RESID 58 (C): C 174.748 174.748 174.441 0.307 RESID 58 (C): CA 64.683 64.683 60.366 4.317 RESID 58 (C): CB 30.719 30.719 26.115 4.604 RESID 58 (C): H 8.527 8.527 8.140 0.387 RESID 59 (R): N 118.835 118.835 118.349 0.486 RESID 59 (R): HA 4.397 4.397 3.937 0.460 RESID 59 (R): C 176.564 176.564 176.128 0.436 RESID 59 (R): CA 54.013 54.013 56.772 -2.759 RESID 59 (R): CB 33.554 33.554 30.274 3.280 RESID 59 (R): H 8.180 8.180 7.984 0.196 RESID 60 (G): N 108.153 108.153 110.680 -2.527 RESID 60 (G): C 176.734 176.734 174.547 2.187 RESID 60 (G): CA 46.212 46.212 45.653 0.559 RESID 60 (G): H 8.617 8.617 8.266 0.351 RESID 61 (S): HA 4.324 4.324 4.624 -0.300 RESID 61 (S): C 176.156 176.156 175.689 0.467 RESID 61 (S): CA 60.664 60.664 59.833 0.832 RESID 61 (S): CB 62.866 62.866 63.410 -0.544 RESID 62 (I): N 114.512 114.512 117.526 -3.014 RESID 62 (I): HA 4.530 4.530 4.259 0.271 RESID 62 (I): C 173.973 173.973 174.861 -0.888 RESID 62 (I): CA 60.596 60.596 60.596 -0.000 RESID 62 (I): CB 37.616 37.616 36.320 1.296 RESID 62 (I): H 7.270 7.270 7.432 -0.162 RESID 63 (K): N 119.938 119.938 118.758 1.180 RESID 63 (K): HA 3.497 3.497 4.134 -0.637 RESID 63 (K): C 175.475 175.475 175.951 -0.476 RESID 63 (K): CA 57.972 57.972 56.072 1.900 RESID 63 (K): CB 34.642 34.642 32.881 1.761 RESID 63 (K): H 6.897 6.897 7.711 -0.814 RESID 64 (Y): N 113.838 113.838 120.523 -6.685 RESID 64 (Y): HA 5.445 5.445 4.740 0.705 RESID 64 (Y): C 176.068 176.068 174.972 1.096 RESID 64 (Y): CA 57.164 57.164 59.414 -2.250 RESID 64 (Y): CB 42.188 42.188 39.750 2.438 RESID 64 (Y): H 8.300 8.300 7.278 1.022 RESID 65 (M): N 115.571 115.571 115.755 -0.184 RESID 65 (M): HA 5.389 5.389 4.506 0.883 RESID 65 (M): C 175.847 175.847 174.676 1.171 RESID 65 (M): CA 54.978 54.978 54.667 0.311 RESID 65 (M): CB 38.759 38.759 37.622 1.137 RESID 65 (M): H 9.058 9.058 8.257 0.801 RESID 66 (H): N 122.384 122.384 120.395 1.989 RESID 66 (H): HA 5.197 5.197 4.933 0.264 RESID 66 (H): CA 57.260 57.260 56.160 1.100 RESID 66 (H): CB 32.631 32.631 30.889 1.742 RESID 66 (H): H 8.815 8.815 8.379 0.436 RESID 67 (E): N 124.765 124.765 124.109 0.656 RESID 67 (E): HA 3.835 3.835 4.271 -0.436 RESID 67 (E): C 178.256 178.256 178.253 0.003 RESID 67 (E): CA 60.618 60.618 60.825 -0.207 RESID 67 (E): CB 29.700 29.700 29.928 -0.228 RESID 67 (E): H 9.641 9.641 9.365 0.276 RESID 68 (S): N 113.370 113.370 115.662 -2.292 RESID 68 (S): HA 4.152 4.152 4.191 -0.039 RESID 68 (S): C 178.002 178.002 176.670 1.332 RESID 68 (S): CA 61.362 61.362 62.306 -0.944 RESID 68 (S): CB 61.452 61.452 62.634 -1.182 RESID 68 (S): H 8.955 8.955 8.207 0.748 RESID 69 (C): N 122.727 122.727 120.008 2.719 RESID 69 (C): HA 4.160 4.160 4.368 -0.208 RESID 69 (C): C 177.115 177.115 177.293 -0.178 RESID 69 (C): CA 63.019 63.019 62.847 0.172 RESID 69 (C): CB 29.086 29.086 26.187 2.899 RESID 69 (C): H 6.920 6.920 8.378 -1.458 RESID 70 (L): N 122.241 122.241 122.488 -0.247 RESID 70 (L): HA 4.347 4.347 4.268 0.079 RESID 70 (L): C 178.544 178.544 178.680 -0.136 RESID 70 (L): CA 58.577 58.577 58.271 0.306 RESID 70 (L): CB 41.451 41.451 41.931 -0.480 RESID 70 (L): H 8.262 8.262 8.410 -0.148 RESID 71 (L): N 119.025 119.025 119.030 -0.005 RESID 71 (L): HA 4.122 4.122 4.264 -0.142 RESID 71 (L): C 180.508 180.508 178.177 2.331 RESID 71 (L): CA 58.220 58.220 58.087 0.133 RESID 71 (L): CB 40.824 40.824 41.953 -1.129 RESID 71 (L): H 8.462 8.462 8.514 -0.052 RESID 72 (E): N 120.884 120.884 116.437 4.447 RESID 72 (E): HA 4.173 4.173 4.375 -0.202 RESID 72 (E): C 179.009 179.009 178.500 0.509 RESID 72 (E): CA 59.167 59.167 58.102 1.065 RESID 72 (E): CB 29.528 29.528 30.182 -0.654 RESID 72 (E): H 8.180 8.180 7.826 0.354 RESID 73 (W): N 123.815 123.815 123.282 0.533 RESID 73 (W): HA 4.375 4.375 4.397 -0.022 RESID 73 (W): C 179.478 179.478 178.987 0.491 RESID 73 (W): CA 61.361 61.361 61.818 -0.457 RESID 73 (W): CB 27.913 27.913 29.875 -1.962 RESID 73 (W): H 8.402 8.402 8.486 -0.084 RESID 74 (V): N 119.873 119.873 114.433 5.440 RESID 74 (V): HA 3.060 3.060 3.606 -0.546 RESID 74 (V): C 178.383 178.383 177.288 1.095 RESID 74 (V): CA 66.676 66.676 65.646 1.030 RESID 74 (V): CB 31.652 31.652 31.429 0.223 RESID 74 (V): H 8.941 8.941 8.547 0.394 RESID 75 (A): N 121.564 121.564 123.210 -1.646 RESID 75 (A): HA 4.236 4.236 4.489 -0.253 RESID 75 (A): C 181.503 181.503 178.856 2.647 RESID 75 (A): CA 54.882 54.882 54.216 0.666 RESID 75 (A): CB 17.722 17.722 18.812 -1.091 RESID 75 (A): H 7.948 7.948 8.133 -0.185 RESID 76 (S): N 115.689 115.689 111.230 4.459 RESID 76 (S): HA 4.300 4.300 4.387 -0.087 RESID 76 (S): C 174.997 174.997 175.161 -0.164 RESID 76 (S): CA 60.689 60.689 59.660 1.029 RESID 76 (S): CB 62.845 62.845 62.891 -0.046 RESID 76 (S): H 8.033 8.033 7.713 0.320 RESID 77 (K): N 120.718 120.718 120.339 0.379 RESID 77 (K): HA 4.196 4.196 4.318 -0.122 RESID 77 (K): C 175.996 175.996 175.828 0.168 RESID 77 (K): CA 55.087 55.087 55.145 -0.057 RESID 77 (K): CB 31.598 31.598 32.190 -0.592 RESID 77 (K): H 7.275 7.275 7.393 -0.118 RESID 78 (N): N 115.506 115.506 116.685 -1.179 RESID 78 (N): HA 4.347 4.347 4.292 0.055 RESID 78 (N): C 174.093 174.093 173.664 0.429 RESID 78 (N): CA 54.062 54.062 54.273 -0.211 RESID 78 (N): CB 37.094 37.094 37.016 0.079 RESID 78 (N): H 8.044 8.044 7.981 0.063 RESID 79 (I): N 118.216 118.216 117.283 0.933 RESID 79 (I): HA 4.032 4.032 4.446 -0.414 RESID 79 (I): C 174.860 174.860 174.153 0.707 RESID 79 (I): CA 60.386 60.386 60.203 0.183 RESID 79 (I): CB 39.354 39.354 40.603 -1.249 RESID 79 (I): H 7.235 7.235 7.489 -0.254 RESID 80 (D): N 125.623 125.623 124.943 0.680 RESID 80 (D): HA 4.661 4.661 4.945 -0.284 RESID 80 (D): C 176.862 176.862 176.587 0.275 RESID 80 (D): CA 52.630 52.630 52.703 -0.073 RESID 80 (D): CB 40.613 40.613 42.596 -1.983 RESID 80 (D): H 8.397 8.397 8.717 -0.320 RESID 81 (I): N 120.855 120.855 122.616 -1.761 RESID 81 (I): HA 4.086 4.086 4.017 0.069 RESID 81 (I): C 175.942 175.942 175.862 0.080 RESID 81 (I): CA 61.676 61.676 61.845 -0.169 RESID 81 (I): CB 38.026 38.026 36.669 1.357 RESID 81 (I): H 8.107 8.107 8.648 -0.541 RESID 82 (S): N 117.630 117.630 115.220 2.410 RESID 82 (S): HA 4.296 4.296 4.328 -0.032 RESID 82 (S): C 174.374 174.374 174.906 -0.532 RESID 82 (S): CA 59.630 59.630 59.544 0.087 RESID 82 (S): CB 63.682 63.682 63.518 0.164 RESID 82 (S): H 8.487 8.487 8.288 0.199 RESID 83 (K): N 123.270 123.270 121.522 1.748 RESID 83 (K): HA 4.642 4.642 4.668 -0.026 RESID 83 (K): C 174.067 174.067 174.810 -0.743 RESID 83 (K): CA 53.418 53.418 52.878 0.540 RESID 83 (K): CB 32.686 32.686 32.926 -0.240 RESID 83 (K): H 7.303 7.303 7.537 -0.234 RESID 84 (P): HA 4.364 4.364 4.559 -0.195 RESID 84 (P): C 177.882 177.882 176.456 1.426 RESID 84 (P): CA 63.404 63.404 63.190 0.214 RESID 84 (P): CB 31.851 31.851 31.163 0.688 RESID 85 (G): N 110.824 110.824 108.455 2.369 RESID 85 (G): C 174.369 174.369 174.521 -0.152 RESID 85 (G): CA 45.423 45.423 44.492 0.931 RESID 85 (G): H 8.734 8.734 7.439 1.295 RESID 86 (A): N 123.451 123.451 122.596 0.855 RESID 86 (A): HA 4.196 4.196 4.291 -0.095 RESID 86 (A): C 176.903 176.903 175.986 0.917 RESID 86 (A): CA 52.738 52.738 51.717 1.021 RESID 86 (A): CB 19.474 19.474 19.482 -0.008 RESID 86 (A): H 7.758 7.758 7.454 0.304 RESID 87 (D): N 121.067 121.067 119.980 1.087 RESID 87 (D): HA 4.673 4.673 4.720 -0.047 RESID 87 (D): C 175.099 175.099 174.779 0.320 RESID 87 (D): CA 53.589 53.589 54.576 -0.987 RESID 87 (D): CB 41.569 41.569 40.767 0.802 RESID 87 (D): H 8.337 8.337 8.435 -0.098 RESID 88 (V): N 122.712 122.712 123.399 -0.687 RESID 88 (V): HA 4.143 4.143 3.978 0.165 RESID 88 (V): C 174.514 174.514 174.118 0.396 RESID 88 (V): CA 61.651 61.651 63.409 -1.758 RESID 88 (V): CB 32.922 32.922 30.925 1.997 RESID 88 (V): H 8.540 8.540 8.393 0.147 RESID 89 (K): N 125.461 125.461 124.044 1.417 RESID 89 (K): HA 4.776 4.776 4.817 -0.041 RESID 89 (K): C 175.938 175.938 175.449 0.489 RESID 89 (K): CA 54.478 54.478 54.408 0.070 RESID 89 (K): CB 34.941 34.941 35.628 -0.687 RESID 89 (K): H 8.462 8.462 7.957 0.505 RESID 90 (C): N 124.380 124.380 123.606 0.774 RESID 90 (C): HA 4.183 4.183 4.891 -0.708 RESID 90 (C): C 177.351 177.351 175.397 1.954 RESID 90 (C): CA 60.039 60.039 59.202 0.837 RESID 90 (C): CB 31.778 31.778 29.191 2.587 RESID 90 (C): H 8.317 8.317 8.868 -0.551 RESID 91 (D): N 128.191 128.191 120.965 7.226 RESID 91 (D): HA 4.424 4.424 4.905 -0.481 RESID 91 (D): C 174.681 174.681 176.856 -2.175 RESID 91 (D): CA 56.060 56.060 54.896 1.164 RESID 91 (D): CB 40.807 40.807 41.381 -0.574 RESID 91 (D): H 8.561 8.561 8.917 -0.356 RESID 92 (I): N 122.766 122.766 121.243 1.523 RESID 92 (I): HA 3.879 3.879 4.070 -0.191 RESID 92 (I): C 176.680 176.680 177.456 -0.776 RESID 92 (I): CA 63.083 63.083 63.578 -0.495 RESID 92 (I): CB 38.183 38.183 38.899 -0.716 RESID 92 (I): H 9.424 9.424 8.094 1.330 RESID 93 (C): N 117.960 117.960 115.252 2.708 RESID 93 (C): HA 4.622 4.622 4.879 -0.257 RESID 93 (C): C 176.641 176.641 175.414 1.227 RESID 93 (C): CA 58.994 58.994 58.331 0.663 RESID 93 (C): CB 30.841 30.841 28.448 2.393 RESID 93 (C): H 8.272 8.272 8.586 -0.314 RESID 94 (H): N 114.083 114.083 118.024 -3.941 RESID 94 (H): HA 4.642 4.642 4.281 0.361 RESID 94 (H): CA 56.845 56.845 56.859 -0.014 RESID 94 (H): CB 26.048 26.048 27.411 -1.363 RESID 94 (H): H 7.147 7.147 8.553 -1.406 RESID 95 (Y): N 122.437 122.437 118.454 3.983 RESID 95 (Y): HA 4.848 4.848 4.660 0.188 RESID 95 (Y): C 173.495 173.495 174.030 -0.535 RESID 95 (Y): CA 57.345 57.345 55.837 1.508 RESID 95 (Y): CB 39.716 39.716 38.608 1.108 RESID 95 (Y): H 8.587 8.587 7.634 0.953 RESID 96 (P): HA 4.568 4.568 4.402 0.166 RESID 96 (P): C 175.398 175.398 176.136 -0.738 RESID 96 (P): CA 62.599 62.599 63.007 -0.408 RESID 96 (P): CB 31.939 31.939 31.789 0.150 RESID 97 (I): N 123.907 123.907 123.906 0.001 RESID 97 (I): HA 4.004 4.004 4.145 -0.141 RESID 97 (I): C 175.667 175.667 175.807 -0.140 RESID 97 (I): CA 60.285 60.285 60.700 -0.415 RESID 97 (I): CB 38.237 38.237 38.029 0.208 RESID 97 (I): H 8.293 8.293 8.121 0.172 RESID 98 (Q): N 127.110 127.110 123.919 3.191 RESID 98 (Q): HA 4.474 4.474 4.641 -0.167 RESID 98 (Q): C 174.202 174.202 175.511 -1.309 RESID 98 (Q): CA 54.365 54.365 54.300 0.066 RESID 98 (Q): CB 30.049 30.049 31.511 -1.462 RESID 98 (Q): H 8.797 8.797 7.683 1.114 RESID 99 (F): N 121.948 121.948 122.952 -1.004 RESID 99 (F): HA 4.537 4.537 4.393 0.144 RESID 99 (F): C 175.135 175.135 175.744 -0.609 RESID 99 (F): CA 57.737 57.737 59.295 -1.558 RESID 99 (F): CB 40.166 40.166 39.306 0.860 RESID 99 (F): H 8.324 8.324 8.823 -0.499 RESID 100 (K): N 122.365 122.365 119.790 2.575 RESID 100 (K): HA 4.317 4.317 4.289 0.028 RESID 100 (K): C 175.645 175.645 174.911 0.734 RESID 100 (K): CA 56.193 56.193 55.390 0.803 RESID 100 (K): CB 33.126 33.126 34.828 -1.702 RESID 100 (K): H 8.327 8.327 7.484 0.843 N HA C CA CB H RESID 21 (N): -0.236 0.205 -0.402 -2.016 0.889 -0.407 RESID 22 (E): 4.576 -0.161 -0.508 -0.211 -0.020 0.598 RESID 23 (E): 1.669 -0.089 -0.162 0.203 -0.012 0.071 RESID 24 (T): 1.006 0.010 0.308 0.005 2.667 0.071 RESID 25 (D): 1.553 -0.122 -0.884 0.562 -0.476 0.487 RESID 26 (T): 1.894 -0.159 -0.078 0.943 1.764 0.141 RESID 27 (A): -0.053 0.201 0.837 -0.340 -0.161 0.522 RESID 28 (T): -1.291 -0.256 1.207 0.591 -0.214 0.121 RESID 29 (F): 1.373 -0.410 1.083 0.278 -1.920 -0.209 RESID 30 (N): 1.361 -0.229 0.319 0.456 -2.082 -0.530 RESID 31 (D): -1.525 0.028 0.077 -0.015 1.378 -0.561 RESID 32 (D): -2.378 -0.174 1.376 0.889 1.208 0.024 RESID 33 (A): 1.876 -0.639 0.113 0.301 -1.596 0.542 RESID 34 (P): ----- -0.217 -0.092 0.012 -0.714 ----- RESID 35 (S): -0.743 -0.180 0.596 -0.202 -0.458 -0.149 RESID 36 (G): 5.281 ----- 0.233 0.343 ----- 0.995 RESID 37 (A): -1.393 -0.046 0.260 0.297 0.306 0.421 RESID 38 (T): -0.881 -0.227 -1.064 -0.904 1.893 0.281 RESID 39 (C): 0.095 -0.630 1.455 0.051 2.769 0.203 RESID 40 (R): -0.080 0.235 -2.660 -1.077 0.722 0.379 RESID 41 (I): 2.757 0.171 -0.889 -0.862 -0.313 1.172 RESID 42 (C): 0.744 0.266 1.456 0.288 3.010 0.340 RESID 43 (R): -0.017 0.164 -0.633 1.238 0.004 -0.164 RESID 44 (G): 3.527 ----- 1.013 -0.459 ----- 1.500 RESID 45 (E): -5.753 0.035 0.927 -0.412 1.678 -0.102 RESID 46 (A): -5.554 0.189 0.163 -0.395 0.523 1.079 RESID 47 (T): -2.197 -0.005 1.377 0.011 0.429 -0.260 RESID 48 (E): 2.294 -0.205 0.324 0.910 -0.502 0.344 RESID 49 (D): -4.563 0.020 -1.648 -1.159 -0.608 0.285 RESID 50 (N): 0.777 -0.085 -2.218 -0.440 -0.630 -0.588 RESID 51 (P): ----- 0.220 0.949 -0.916 0.342 ----- RESID 52 (L): -1.722 -0.552 -0.665 -0.463 -1.529 -0.098 RESID 53 (F): 3.132 -0.071 1.066 0.325 0.258 0.985 RESID 54 (H): -0.234 0.697 ----- -1.475 -0.270 0.853 RESID 55 (P): ----- 0.004 -1.331 -0.536 0.948 ----- RESID 56 (C): 5.251 0.415 -0.902 -0.095 1.141 0.265 RESID 57 (K): -2.893 0.613 -0.878 -4.108 0.464 -0.459 RESID 58 (C): 11.454 -0.088 0.307 4.317 4.604 0.387 RESID 59 (R): 0.486 0.460 0.436 -2.759 3.280 0.196 RESID 60 (G): -2.527 ----- 2.187 0.559 ----- 0.351 RESID 61 (S): ----- -0.300 0.467 0.832 -0.544 ----- RESID 62 (I): -3.014 0.271 -0.888 -0.000 1.296 -0.162 RESID 63 (K): 1.180 -0.637 -0.476 1.900 1.761 -0.814 RESID 64 (Y): -6.685 0.705 1.096 -2.250 2.438 1.022 RESID 65 (M): -0.184 0.883 1.171 0.311 1.137 0.801 RESID 66 (H): 1.989 0.264 ----- 1.100 1.742 0.436 RESID 67 (E): 0.656 -0.436 0.003 -0.207 -0.228 0.276 RESID 68 (S): -2.292 -0.039 1.332 -0.944 -1.182 0.748 RESID 69 (C): 2.719 -0.208 -0.178 0.172 2.899 -1.458 RESID 70 (L): -0.247 0.079 -0.136 0.306 -0.480 -0.148 RESID 71 (L): -0.005 -0.142 2.331 0.133 -1.129 -0.052 RESID 72 (E): 4.447 -0.202 0.509 1.065 -0.654 0.354 RESID 73 (W): 0.533 -0.022 0.491 -0.457 -1.962 -0.084 RESID 74 (V): 5.440 -0.546 1.095 1.030 0.223 0.394 RESID 75 (A): -1.646 -0.253 2.647 0.666 -1.091 -0.185 RESID 76 (S): 4.459 -0.087 -0.164 1.029 -0.046 0.320 RESID 77 (K): 0.379 -0.122 0.168 -0.057 -0.592 -0.118 RESID 78 (N): -1.179 0.055 0.429 -0.211 0.079 0.063 RESID 79 (I): 0.933 -0.414 0.707 0.183 -1.249 -0.254 RESID 80 (D): 0.680 -0.284 0.275 -0.073 -1.983 -0.320 RESID 81 (I): -1.761 0.069 0.080 -0.169 1.357 -0.541 RESID 82 (S): 2.410 -0.032 -0.532 0.087 0.164 0.199 RESID 83 (K): 1.748 -0.026 -0.743 0.540 -0.240 -0.234 RESID 84 (P): ----- -0.195 1.426 0.214 0.688 ----- RESID 85 (G): 2.369 ----- -0.152 0.931 ----- 1.295 RESID 86 (A): 0.855 -0.095 0.917 1.021 -0.008 0.304 RESID 87 (D): 1.087 -0.047 0.320 -0.987 0.802 -0.098 RESID 88 (V): -0.687 0.165 0.396 -1.758 1.997 0.147 RESID 89 (K): 1.417 -0.041 0.489 0.070 -0.687 0.505 RESID 90 (C): 0.774 -0.708 1.954 0.837 2.587 -0.551 RESID 91 (D): 7.226 -0.481 -2.175 1.164 -0.574 -0.356 RESID 92 (I): 1.523 -0.191 -0.776 -0.495 -0.716 1.330 RESID 93 (C): 2.708 -0.257 1.227 0.663 2.393 -0.314 RESID 94 (H): -3.941 0.361 ----- -0.014 -1.363 -1.406 RESID 95 (Y): 3.983 0.188 -0.535 1.508 1.108 0.953 RESID 96 (P): ----- 0.166 -0.738 -0.408 0.150 ----- RESID 97 (I): 0.001 -0.141 -0.140 -0.415 0.208 0.172 RESID 98 (Q): 3.191 -0.167 -1.309 0.066 -1.462 1.114 RESID 99 (F): -1.004 0.144 -0.609 -1.558 0.860 -0.499 RESID 100 (K): 2.575 0.028 0.734 0.803 -1.702 0.843 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 75 Average Difference: -0.628 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 85 Average Difference: 0.045 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 78 Average Difference: -0.181 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 81 Average Difference: -0.010 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 77 Average Difference: -0.296 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 75 Average Difference: -0.175 +/- 0.581 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 129.307 -1.647 RESID 20 (A): HA 4.316 4.316 4.587 -0.271 RESID 20 (A): C 177.290 177.290 176.323 0.967 RESID 20 (A): CA 52.150 52.150 52.294 -0.144 RESID 20 (A): CB 19.264 19.264 19.414 -0.150 RESID 20 (A): H 8.390 8.390 8.706 -0.316 RESID 21 (N): N 118.023 118.023 117.262 0.761 RESID 21 (N): HA 4.611 4.611 4.893 -0.282 RESID 21 (N): C 175.171 175.171 175.123 0.048 RESID 21 (N): CA 53.209 53.209 52.551 0.658 RESID 21 (N): CB 38.804 38.804 41.515 -2.711 RESID 21 (N): H 8.393 8.393 8.085 0.308 RESID 22 (E): N 121.629 121.629 123.418 -1.789 RESID 22 (E): HA 4.254 4.254 3.993 0.261 RESID 22 (E): C 176.534 176.534 177.390 -0.856 RESID 22 (E): CA 56.771 56.771 58.849 -2.078 RESID 22 (E): CB 30.126 30.126 29.516 0.610 RESID 22 (E): H 8.446 8.446 8.966 -0.520 RESID 23 (E): N 121.889 121.889 119.298 2.591 RESID 23 (E): HA 4.360 4.360 4.122 0.238 RESID 23 (E): C 176.767 176.767 177.142 -0.375 RESID 23 (E): CA 56.591 56.591 58.085 -1.494 RESID 23 (E): CB 30.158 30.158 28.887 1.271 RESID 23 (E): H 8.448 8.448 9.118 -0.670 RESID 24 (T): N 114.661 114.661 107.819 6.842 RESID 24 (T): HA 4.319 4.319 4.500 -0.181 RESID 24 (T): C 174.398 174.398 175.399 -1.001 RESID 24 (T): CA 62.010 62.010 61.838 0.172 RESID 24 (T): CB 69.692 69.692 70.198 -0.506 RESID 24 (T): H 8.142 8.142 7.615 0.527 RESID 25 (D): N 122.994 122.994 121.877 1.117 RESID 25 (D): HA 4.674 4.674 4.891 -0.217 RESID 25 (D): C 176.497 176.497 175.158 1.339 RESID 25 (D): CA 54.449 54.449 54.572 -0.122 RESID 25 (D): CB 41.153 41.153 43.312 -2.159 RESID 25 (D): H 8.444 8.444 8.322 0.122 RESID 26 (T): N 114.547 114.547 113.089 1.458 RESID 26 (T): HA 4.231 4.231 4.536 -0.305 RESID 26 (T): C 174.566 174.566 171.910 2.656 RESID 26 (T): CA 62.002 62.002 61.061 0.941 RESID 26 (T): CB 69.434 69.434 70.267 -0.833 RESID 26 (T): H 8.090 8.090 7.723 0.367 RESID 27 (A): N 126.213 126.213 126.446 -0.233 RESID 27 (A): HA 4.323 4.323 4.804 -0.481 RESID 27 (A): C 177.797 177.797 177.842 -0.045 RESID 27 (A): CA 52.670 52.670 51.658 1.012 RESID 27 (A): CB 19.160 19.160 21.060 -1.900 RESID 27 (A): H 8.277 8.277 8.496 -0.219 RESID 28 (T): N 112.647 112.647 113.035 -0.388 RESID 28 (T): HA 4.252 4.252 4.130 0.122 RESID 28 (T): C 174.285 174.285 174.775 -0.490 RESID 28 (T): CA 61.637 61.637 64.115 -2.478 RESID 28 (T): CB 69.801 69.801 69.087 0.714 RESID 28 (T): H 7.968 7.968 8.484 -0.516 RESID 29 (F): N 121.941 121.941 121.188 0.753 RESID 29 (F): HA 4.596 4.596 4.711 -0.115 RESID 29 (F): C 175.273 175.273 173.708 1.565 RESID 29 (F): CA 57.719 57.719 57.249 0.470 RESID 29 (F): CB 39.506 39.506 41.066 -1.560 RESID 29 (F): H 8.170 8.170 7.561 0.609 RESID 30 (N): N 120.233 120.233 123.392 -3.159 RESID 30 (N): HA 4.648 4.648 4.540 0.108 RESID 30 (N): C 174.482 174.482 173.590 0.892 RESID 30 (N): CA 53.332 53.332 52.116 1.216 RESID 30 (N): CB 39.053 39.053 40.460 -1.407 RESID 30 (N): H 8.293 8.293 7.700 0.593 RESID 31 (D): N 121.229 121.229 122.551 -1.322 RESID 31 (D): HA 4.623 4.623 4.514 0.109 RESID 31 (D): C 175.789 175.789 175.493 0.296 RESID 31 (D): CA 54.089 54.089 53.540 0.549 RESID 31 (D): CB 41.187 41.187 41.583 -0.396 RESID 31 (D): H 8.321 8.321 8.131 0.190 RESID 32 (D): N 120.919 120.919 119.444 1.475 RESID 32 (D): HA 4.571 4.571 4.425 0.146 RESID 32 (D): C 175.900 175.900 175.692 0.208 RESID 32 (D): CA 54.099 54.099 54.897 -0.798 RESID 32 (D): CB 41.220 41.220 41.224 -0.004 RESID 32 (D): H 8.172 8.172 8.493 -0.321 RESID 33 (A): N 125.636 125.636 122.211 3.425 RESID 33 (A): HA 4.312 4.312 4.687 -0.375 RESID 33 (A): C 175.273 175.273 176.666 -1.393 RESID 33 (A): CA 50.244 50.244 50.278 -0.034 RESID 33 (A): CB 17.832 17.832 19.350 -1.518 RESID 33 (A): H 8.305 8.305 8.220 0.085 RESID 34 (P): HA 4.401 4.401 4.149 0.252 RESID 34 (P): C 177.252 177.252 176.457 0.795 RESID 34 (P): CA 62.260 62.260 63.988 -1.728 RESID 34 (P): CB 32.131 32.131 31.243 0.888 RESID 35 (S): N 116.284 116.284 110.656 5.628 RESID 35 (S): HA 4.182 4.182 4.069 0.113 RESID 35 (S): C 175.934 175.934 174.709 1.225 RESID 35 (S): CA 59.585 59.585 59.280 0.305 RESID 35 (S): CB 62.799 62.799 63.000 -0.201 RESID 35 (S): H 8.452 8.452 8.061 0.391 RESID 36 (G): N 113.257 113.257 106.246 7.011 RESID 36 (G): C 173.991 173.991 173.526 0.465 RESID 36 (G): CA 44.949 44.949 45.066 -0.117 RESID 36 (G): H 8.801 8.801 7.749 1.052 RESID 37 (A): N 122.946 122.946 123.313 -0.367 RESID 37 (A): HA 4.159 4.159 4.307 -0.148 RESID 37 (A): C 176.558 176.558 176.097 0.461 RESID 37 (A): CA 52.459 52.459 51.963 0.496 RESID 37 (A): CB 19.578 19.578 19.010 0.568 RESID 37 (A): H 7.470 7.470 7.443 0.027 RESID 38 (T): N 108.158 108.158 108.497 -0.339 RESID 38 (T): HA 4.553 4.553 4.616 -0.063 RESID 38 (T): C 172.739 172.739 173.064 -0.325 RESID 38 (T): CA 58.579 58.579 59.404 -0.825 RESID 38 (T): CB 73.418 73.418 71.377 2.041 RESID 38 (T): H 8.120 8.120 8.053 0.067 RESID 39 (C): N 121.920 121.920 123.581 -1.661 RESID 39 (C): HA 3.854 3.854 4.243 -0.389 RESID 39 (C): C 177.830 177.830 176.724 1.106 RESID 39 (C): CA 57.700 57.700 58.804 -1.104 RESID 39 (C): CB 31.651 31.651 28.878 2.773 RESID 39 (C): H 8.402 8.402 8.567 -0.165 RESID 40 (R): N 128.436 128.436 128.943 -0.507 RESID 40 (R): HA 4.279 4.279 4.086 0.193 RESID 40 (R): C 175.168 175.168 177.564 -2.396 RESID 40 (R): CA 57.889 57.889 58.721 -0.832 RESID 40 (R): CB 30.305 30.305 29.590 0.715 RESID 40 (R): H 9.295 9.295 8.598 0.697 RESID 41 (I): N 122.242 122.242 119.564 2.678 RESID 41 (I): HA 4.136 4.136 4.037 0.099 RESID 41 (I): C 176.481 176.481 177.278 -0.797 RESID 41 (I): CA 63.060 63.060 63.783 -0.723 RESID 41 (I): CB 38.254 38.254 38.814 -0.560 RESID 41 (I): H 8.815 8.815 7.642 1.173 RESID 42 (C): N 117.531 117.531 117.108 0.423 RESID 42 (C): HA 4.935 4.935 4.622 0.313 RESID 42 (C): C 176.274 176.274 174.733 1.541 RESID 42 (C): CA 58.852 58.852 58.857 -0.005 RESID 42 (C): CB 31.660 31.660 28.234 3.426 RESID 42 (C): H 8.106 8.106 7.871 0.235 RESID 43 (R): N 117.857 117.857 117.350 0.507 RESID 43 (R): HA 4.221 4.221 4.075 0.146 RESID 43 (R): C 174.812 174.812 175.501 -0.689 RESID 43 (R): CA 57.538 57.538 56.604 0.934 RESID 43 (R): CB 26.652 26.652 26.627 0.026 RESID 43 (R): H 8.136 8.136 8.325 -0.189 RESID 44 (G): N 109.745 109.745 105.810 3.935 RESID 44 (G): C 173.989 173.989 172.811 1.178 RESID 44 (G): CA 43.553 43.553 43.828 -0.275 RESID 44 (G): H 9.141 9.141 7.645 1.496 RESID 45 (E): N 118.809 118.809 120.748 -1.939 RESID 45 (E): HA 4.589 4.589 4.754 -0.165 RESID 45 (E): C 178.579 178.579 177.627 0.952 RESID 45 (E): CA 55.749 55.749 57.056 -1.307 RESID 45 (E): CB 31.996 31.996 30.861 1.135 RESID 45 (E): H 8.590 8.590 8.677 -0.087 RESID 46 (A): N 124.112 124.112 123.833 0.279 RESID 46 (A): HA 4.531 4.531 4.346 0.185 RESID 46 (A): C 177.412 177.412 177.124 0.288 RESID 46 (A): CA 53.084 53.084 52.759 0.325 RESID 46 (A): CB 20.001 20.001 19.580 0.421 RESID 46 (A): H 9.026 9.026 8.347 0.679 RESID 47 (T): N 111.787 111.787 111.745 0.042 RESID 47 (T): HA 4.680 4.680 4.513 0.167 RESID 47 (T): C 176.338 176.338 174.677 1.661 RESID 47 (T): CA 59.810 59.810 60.802 -0.992 RESID 47 (T): CB 71.694 71.694 71.797 -0.103 RESID 47 (T): H 7.804 7.804 7.821 -0.017 RESID 48 (E): N 121.604 121.604 120.133 1.471 RESID 48 (E): HA 3.926 3.926 4.115 -0.189 RESID 48 (E): C 177.281 177.281 176.354 0.927 RESID 48 (E): CA 59.692 59.692 58.514 1.179 RESID 48 (E): CB 29.355 29.355 29.499 -0.144 RESID 48 (E): H 9.009 9.009 8.675 0.334 RESID 49 (D): N 113.640 113.640 117.746 -4.106 RESID 49 (D): HA 4.649 4.649 4.641 0.008 RESID 49 (D): C 174.999 174.999 175.991 -0.992 RESID 49 (D): CA 53.704 53.704 54.368 -0.664 RESID 49 (D): CB 41.168 41.168 42.431 -1.263 RESID 49 (D): H 8.075 8.075 7.653 0.422 RESID 50 (N): N 119.280 119.280 117.968 1.312 RESID 50 (N): HA 5.226 5.226 5.188 0.038 RESID 50 (N): C 171.070 171.070 173.183 -2.113 RESID 50 (N): CA 50.175 50.175 50.472 -0.297 RESID 50 (N): CB 38.211 38.211 39.089 -0.878 RESID 50 (N): H 7.641 7.641 7.876 -0.235 RESID 51 (P): HA 4.598 4.598 4.390 0.208 RESID 51 (P): C 176.849 176.849 175.863 0.986 RESID 51 (P): CA 62.527 62.527 63.306 -0.779 RESID 51 (P): CB 32.930 32.930 32.605 0.325 RESID 52 (L): N 116.653 116.653 117.271 -0.618 RESID 52 (L): HA 4.583 4.583 4.999 -0.416 RESID 52 (L): C 176.268 176.268 176.355 -0.087 RESID 52 (L): CA 53.319 53.319 53.988 -0.669 RESID 52 (L): CB 43.616 43.616 44.303 -0.687 RESID 52 (L): H 8.229 8.229 8.002 0.227 RESID 53 (F): N 120.436 120.436 116.841 3.595 RESID 53 (F): HA 5.033 5.033 4.879 0.154 RESID 53 (F): C 174.355 174.355 173.236 1.119 RESID 53 (F): CA 56.115 56.115 56.328 -0.213 RESID 53 (F): CB 41.775 41.775 40.688 1.087 RESID 53 (F): H 8.923 8.923 7.638 1.285 RESID 54 (H): N 117.573 117.573 118.854 -1.281 RESID 54 (H): HA 5.625 5.625 5.309 0.316 RESID 54 (H): CA 50.628 50.628 52.149 -1.521 RESID 54 (H): CB 29.486 29.486 30.051 -0.565 RESID 54 (H): H 9.032 9.032 8.723 0.309 RESID 55 (P): HA 4.594 4.594 4.727 -0.133 RESID 55 (P): C 174.796 174.796 176.327 -1.531 RESID 55 (P): CA 63.614 63.614 63.936 -0.322 RESID 55 (P): CB 33.489 33.489 32.722 0.767 RESID 56 (C): N 119.946 119.946 114.195 5.751 RESID 56 (C): HA 5.086 5.086 4.867 0.219 RESID 56 (C): C 173.692 173.692 172.970 0.722 RESID 56 (C): CA 57.675 57.675 56.942 0.733 RESID 56 (C): CB 31.064 31.064 31.311 -0.246 RESID 56 (C): H 8.001 8.001 7.747 0.254 RESID 57 (K): N 120.022 120.022 119.831 0.191 RESID 57 (K): HA 4.421 4.421 4.165 0.256 RESID 57 (K): C 177.379 177.379 176.152 1.227 RESID 57 (K): CA 54.715 54.715 55.019 -0.304 RESID 57 (K): CB 32.032 32.032 30.476 1.556 RESID 57 (K): H 8.129 8.129 8.423 -0.294 RESID 58 (C): N 125.382 125.382 120.524 4.858 RESID 58 (C): HA 3.975 3.975 4.470 -0.495 RESID 58 (C): C 174.748 174.748 174.127 0.621 RESID 58 (C): CA 64.683 64.683 59.964 4.719 RESID 58 (C): CB 30.719 30.719 25.910 4.809 RESID 58 (C): H 8.527 8.527 8.139 0.388 RESID 59 (R): N 118.835 118.835 122.799 -3.964 RESID 59 (R): HA 4.397 4.397 4.295 0.102 RESID 59 (R): C 176.564 176.564 175.065 1.499 RESID 59 (R): CA 54.013 54.013 56.827 -2.814 RESID 59 (R): CB 33.554 33.554 31.414 2.140 RESID 59 (R): H 8.180 8.180 8.159 0.021 RESID 60 (G): N 108.153 108.153 107.061 1.092 RESID 60 (G): C 176.734 176.734 175.329 1.405 RESID 60 (G): CA 46.212 46.212 44.292 1.920 RESID 60 (G): H 8.617 8.617 7.803 0.814 RESID 61 (S): HA 4.324 4.324 4.280 0.044 RESID 61 (S): C 176.156 176.156 176.796 -0.640 RESID 61 (S): CA 60.664 60.664 60.957 -0.293 RESID 61 (S): CB 62.866 62.866 63.022 -0.156 RESID 62 (I): N 114.512 114.512 116.180 -1.668 RESID 62 (I): HA 4.530 4.530 3.889 0.641 RESID 62 (I): C 173.973 173.973 176.221 -2.248 RESID 62 (I): CA 60.596 60.596 62.915 -2.319 RESID 62 (I): CB 37.616 37.616 36.567 1.049 RESID 62 (I): H 7.270 7.270 7.973 -0.703 RESID 63 (K): N 119.938 119.938 120.146 -0.208 RESID 63 (K): HA 3.497 3.497 4.138 -0.641 RESID 63 (K): C 175.475 175.475 176.085 -0.610 RESID 63 (K): CA 57.972 57.972 56.633 1.339 RESID 63 (K): CB 34.642 34.642 32.150 2.493 RESID 63 (K): H 6.897 6.897 7.902 -1.005 RESID 64 (Y): N 113.838 113.838 121.176 -7.338 RESID 64 (Y): HA 5.445 5.445 5.324 0.121 RESID 64 (Y): C 176.068 176.068 174.415 1.653 RESID 64 (Y): CA 57.164 57.164 58.216 -1.052 RESID 64 (Y): CB 42.188 42.188 40.339 1.849 RESID 64 (Y): H 8.300 8.300 7.654 0.646 RESID 65 (M): N 115.571 115.571 119.426 -3.855 RESID 65 (M): HA 5.389 5.389 4.580 0.809 RESID 65 (M): C 175.847 175.847 174.014 1.833 RESID 65 (M): CA 54.978 54.978 54.524 0.454 RESID 65 (M): CB 38.759 38.759 36.916 1.843 RESID 65 (M): H 9.058 9.058 8.067 0.991 RESID 66 (H): N 122.384 122.384 122.307 0.077 RESID 66 (H): HA 5.197 5.197 4.966 0.231 RESID 66 (H): CA 57.260 57.260 56.490 0.770 RESID 66 (H): CB 32.631 32.631 30.882 1.749 RESID 66 (H): H 8.815 8.815 8.400 0.415 RESID 67 (E): N 124.765 124.765 123.842 0.923 RESID 67 (E): HA 3.835 3.835 4.336 -0.501 RESID 67 (E): C 178.256 178.256 178.382 -0.126 RESID 67 (E): CA 60.618 60.618 60.569 0.049 RESID 67 (E): CB 29.700 29.700 29.932 -0.232 RESID 67 (E): H 9.641 9.641 9.100 0.541 RESID 68 (S): N 113.370 113.370 115.558 -2.188 RESID 68 (S): HA 4.152 4.152 4.170 -0.018 RESID 68 (S): C 178.002 178.002 176.890 1.112 RESID 68 (S): CA 61.362 61.362 61.638 -0.276 RESID 68 (S): CB 61.452 61.452 62.800 -1.348 RESID 68 (S): H 8.955 8.955 8.466 0.489 RESID 69 (C): N 122.727 122.727 120.787 1.940 RESID 69 (C): HA 4.160 4.160 4.409 -0.249 RESID 69 (C): C 177.115 177.115 177.437 -0.322 RESID 69 (C): CA 63.019 63.019 62.587 0.432 RESID 69 (C): CB 29.086 29.086 25.796 3.290 RESID 69 (C): H 6.920 6.920 8.405 -1.485 RESID 70 (L): N 122.241 122.241 122.692 -0.451 RESID 70 (L): HA 4.347 4.347 4.288 0.059 RESID 70 (L): C 178.544 178.544 178.506 0.038 RESID 70 (L): CA 58.577 58.577 58.216 0.361 RESID 70 (L): CB 41.451 41.451 41.923 -0.472 RESID 70 (L): H 8.262 8.262 8.634 -0.372 RESID 71 (L): N 119.025 119.025 119.875 -0.850 RESID 71 (L): HA 4.122 4.122 4.143 -0.021 RESID 71 (L): C 180.508 180.508 179.306 1.202 RESID 71 (L): CA 58.220 58.220 58.335 -0.115 RESID 71 (L): CB 40.824 40.824 41.717 -0.893 RESID 71 (L): H 8.462 8.462 8.542 -0.080 RESID 72 (E): N 120.884 120.884 119.144 1.740 RESID 72 (E): HA 4.173 4.173 4.166 0.007 RESID 72 (E): C 179.009 179.009 178.770 0.239 RESID 72 (E): CA 59.167 59.167 59.534 -0.367 RESID 72 (E): CB 29.528 29.528 29.627 -0.099 RESID 72 (E): H 8.180 8.180 8.446 -0.266 RESID 73 (W): N 123.815 123.815 123.037 0.778 RESID 73 (W): HA 4.375 4.375 4.363 0.012 RESID 73 (W): C 179.478 179.478 178.775 0.703 RESID 73 (W): CA 61.361 61.361 61.704 -0.343 RESID 73 (W): CB 27.913 27.913 29.735 -1.822 RESID 73 (W): H 8.402 8.402 8.399 0.003 RESID 74 (V): N 119.873 119.873 115.529 4.344 RESID 74 (V): HA 3.060 3.060 3.501 -0.441 RESID 74 (V): C 178.383 178.383 177.587 0.796 RESID 74 (V): CA 66.676 66.676 65.769 0.907 RESID 74 (V): CB 31.652 31.652 31.318 0.334 RESID 74 (V): H 8.941 8.941 8.619 0.322 RESID 75 (A): N 121.564 121.564 123.102 -1.538 RESID 75 (A): HA 4.236 4.236 4.162 0.074 RESID 75 (A): C 181.503 181.503 180.163 1.340 RESID 75 (A): CA 54.882 54.882 54.596 0.286 RESID 75 (A): CB 17.722 17.722 18.235 -0.513 RESID 75 (A): H 7.948 7.948 7.523 0.425 RESID 76 (S): N 115.689 115.689 113.782 1.907 RESID 76 (S): HA 4.300 4.300 4.185 0.115 RESID 76 (S): C 174.997 174.997 175.395 -0.398 RESID 76 (S): CA 60.689 60.689 60.544 0.145 RESID 76 (S): CB 62.845 62.845 63.058 -0.213 RESID 76 (S): H 8.033 8.033 8.277 -0.244 RESID 77 (K): N 120.718 120.718 119.410 1.308 RESID 77 (K): HA 4.196 4.196 4.208 -0.012 RESID 77 (K): C 175.996 175.996 176.119 -0.123 RESID 77 (K): CA 55.087 55.087 54.793 0.294 RESID 77 (K): CB 31.598 31.598 31.798 -0.200 RESID 77 (K): H 7.275 7.275 7.209 0.066 RESID 78 (N): N 115.506 115.506 117.875 -2.369 RESID 78 (N): HA 4.347 4.347 4.221 0.126 RESID 78 (N): C 174.093 174.093 173.859 0.234 RESID 78 (N): CA 54.062 54.062 54.327 -0.265 RESID 78 (N): CB 37.094 37.094 37.158 -0.064 RESID 78 (N): H 8.044 8.044 7.976 0.068 RESID 79 (I): N 118.216 118.216 118.245 -0.029 RESID 79 (I): HA 4.032 4.032 4.300 -0.268 RESID 79 (I): C 174.860 174.860 174.259 0.601 RESID 79 (I): CA 60.386 60.386 60.249 0.137 RESID 79 (I): CB 39.354 39.354 40.893 -1.539 RESID 79 (I): H 7.235 7.235 7.337 -0.102 RESID 80 (D): N 125.623 125.623 125.403 0.220 RESID 80 (D): HA 4.661 4.661 4.891 -0.230 RESID 80 (D): C 176.862 176.862 176.948 -0.086 RESID 80 (D): CA 52.630 52.630 52.087 0.543 RESID 80 (D): CB 40.613 40.613 41.235 -0.622 RESID 80 (D): H 8.397 8.397 8.711 -0.314 RESID 81 (I): N 120.855 120.855 123.424 -2.569 RESID 81 (I): HA 4.086 4.086 4.026 0.060 RESID 81 (I): C 175.942 175.942 176.095 -0.153 RESID 81 (I): CA 61.676 61.676 61.518 0.158 RESID 81 (I): CB 38.026 38.026 37.220 0.806 RESID 81 (I): H 8.107 8.107 8.615 -0.508 RESID 82 (S): N 117.630 117.630 115.109 2.521 RESID 82 (S): HA 4.296 4.296 4.269 0.027 RESID 82 (S): C 174.374 174.374 175.238 -0.864 RESID 82 (S): CA 59.630 59.630 59.013 0.618 RESID 82 (S): CB 63.682 63.682 63.383 0.299 RESID 82 (S): H 8.487 8.487 8.112 0.375 RESID 83 (K): N 123.270 123.270 122.223 1.047 RESID 83 (K): HA 4.642 4.642 4.429 0.213 RESID 83 (K): C 174.067 174.067 175.493 -1.426 RESID 83 (K): CA 53.418 53.418 54.674 -1.256 RESID 83 (K): CB 32.686 32.686 32.331 0.355 RESID 83 (K): H 7.303 7.303 7.520 -0.217 RESID 84 (P): HA 4.364 4.364 4.549 -0.185 RESID 84 (P): C 177.882 177.882 177.287 0.595 RESID 84 (P): CA 63.404 63.404 63.782 -0.378 RESID 84 (P): CB 31.851 31.851 31.466 0.385 RESID 85 (G): N 110.824 110.824 107.687 3.137 RESID 85 (G): C 174.369 174.369 174.197 0.172 RESID 85 (G): CA 45.423 45.423 44.301 1.122 RESID 85 (G): H 8.734 8.734 8.150 0.584 RESID 86 (A): N 123.451 123.451 124.265 -0.814 RESID 86 (A): HA 4.196 4.196 4.270 -0.074 RESID 86 (A): C 176.903 176.903 176.784 0.119 RESID 86 (A): CA 52.738 52.738 53.124 -0.386 RESID 86 (A): CB 19.474 19.474 19.259 0.215 RESID 86 (A): H 7.758 7.758 7.414 0.344 RESID 87 (D): N 121.067 121.067 122.607 -1.540 RESID 87 (D): HA 4.673 4.673 4.740 -0.067 RESID 87 (D): C 175.099 175.099 175.295 -0.196 RESID 87 (D): CA 53.589 53.589 53.398 0.191 RESID 87 (D): CB 41.569 41.569 41.020 0.549 RESID 87 (D): H 8.337 8.337 8.629 -0.292 RESID 88 (V): N 122.712 122.712 121.126 1.586 RESID 88 (V): HA 4.143 4.143 4.092 0.051 RESID 88 (V): C 174.514 174.514 175.425 -0.911 RESID 88 (V): CA 61.651 61.651 63.333 -1.682 RESID 88 (V): CB 32.922 32.922 31.846 1.076 RESID 88 (V): H 8.540 8.540 7.978 0.562 RESID 89 (K): N 125.461 125.461 127.384 -1.923 RESID 89 (K): HA 4.776 4.776 4.557 0.219 RESID 89 (K): C 175.938 175.938 174.903 1.035 RESID 89 (K): CA 54.478 54.478 54.849 -0.371 RESID 89 (K): CB 34.941 34.941 35.007 -0.066 RESID 89 (K): H 8.462 8.462 8.105 0.357 RESID 90 (C): N 124.380 124.380 126.984 -2.604 RESID 90 (C): HA 4.183 4.183 4.702 -0.519 RESID 90 (C): C 177.351 177.351 175.824 1.527 RESID 90 (C): CA 60.039 60.039 60.038 0.001 RESID 90 (C): CB 31.778 31.778 28.674 3.104 RESID 90 (C): H 8.317 8.317 8.689 -0.372 RESID 91 (D): N 128.191 128.191 126.936 1.255 RESID 91 (D): HA 4.424 4.424 4.552 -0.128 RESID 91 (D): C 174.681 174.681 177.455 -2.774 RESID 91 (D): CA 56.060 56.060 56.321 -0.261 RESID 91 (D): CB 40.807 40.807 41.188 -0.381 RESID 91 (D): H 8.561 8.561 8.836 -0.275 RESID 92 (I): N 122.766 122.766 120.328 2.438 RESID 92 (I): HA 3.879 3.879 3.853 0.026 RESID 92 (I): C 176.680 176.680 177.517 -0.837 RESID 92 (I): CA 63.083 63.083 63.811 -0.728 RESID 92 (I): CB 38.183 38.183 38.223 -0.040 RESID 92 (I): H 9.424 9.424 7.700 1.724 RESID 93 (C): N 117.960 117.960 115.492 2.468 RESID 93 (C): HA 4.622 4.622 4.468 0.154 RESID 93 (C): C 176.641 176.641 175.587 1.054 RESID 93 (C): CA 58.994 58.994 58.135 0.859 RESID 93 (C): CB 30.841 30.841 27.005 3.836 RESID 93 (C): H 8.272 8.272 8.594 -0.322 RESID 94 (H): N 114.083 114.083 115.010 -0.927 RESID 94 (H): HA 4.642 4.642 4.310 0.332 RESID 94 (H): CA 56.845 56.845 57.569 -0.724 RESID 94 (H): CB 26.048 26.048 28.360 -2.312 RESID 94 (H): H 7.147 7.147 7.997 -0.850 RESID 95 (Y): N 122.437 122.437 119.813 2.624 RESID 95 (Y): HA 4.848 4.848 4.627 0.221 RESID 95 (Y): C 173.495 173.495 174.156 -0.661 RESID 95 (Y): CA 57.345 57.345 55.980 1.365 RESID 95 (Y): CB 39.716 39.716 38.027 1.689 RESID 95 (Y): H 8.587 8.587 7.683 0.904 RESID 96 (P): HA 4.568 4.568 4.287 0.281 RESID 96 (P): C 175.398 175.398 175.943 -0.545 RESID 96 (P): CA 62.599 62.599 63.342 -0.743 RESID 96 (P): CB 31.939 31.939 32.049 -0.110 RESID 97 (I): N 123.907 123.907 123.435 0.472 RESID 97 (I): HA 4.004 4.004 3.994 0.010 RESID 97 (I): C 175.667 175.667 175.730 -0.063 RESID 97 (I): CA 60.285 60.285 60.442 -0.157 RESID 97 (I): CB 38.237 38.237 35.983 2.254 RESID 97 (I): H 8.293 8.293 8.160 0.133 RESID 98 (Q): N 127.110 127.110 127.680 -0.570 RESID 98 (Q): HA 4.474 4.474 4.398 0.076 RESID 98 (Q): C 174.202 174.202 175.582 -1.380 RESID 98 (Q): CA 54.365 54.365 53.811 0.554 RESID 98 (Q): CB 30.049 30.049 28.711 1.338 RESID 98 (Q): H 8.797 8.797 8.399 0.398 RESID 99 (F): N 121.948 121.948 124.177 -2.229 RESID 99 (F): HA 4.537 4.537 4.239 0.298 RESID 99 (F): C 175.135 175.135 175.607 -0.472 RESID 99 (F): CA 57.737 57.737 58.741 -1.004 RESID 99 (F): CB 40.166 40.166 38.942 1.224 RESID 99 (F): H 8.324 8.324 7.574 0.750 RESID 100 (K): N 122.365 122.365 124.505 -2.140 RESID 100 (K): HA 4.317 4.317 4.109 0.208 RESID 100 (K): C 175.645 175.645 176.193 -0.548 RESID 100 (K): CA 56.193 56.193 56.194 -0.001 RESID 100 (K): CB 33.126 33.126 32.562 0.564 RESID 100 (K): H 8.327 8.327 7.625 0.702 N HA C CA CB H RESID 21 (N): 0.761 -0.282 0.048 0.658 -2.711 0.308 RESID 22 (E): -1.789 0.261 -0.856 -2.078 0.610 -0.520 RESID 23 (E): 2.591 0.238 -0.375 -1.494 1.271 -0.670 RESID 24 (T): 6.842 -0.181 -1.001 0.172 -0.506 0.527 RESID 25 (D): 1.117 -0.217 1.339 -0.122 -2.159 0.122 RESID 26 (T): 1.458 -0.305 2.656 0.941 -0.833 0.367 RESID 27 (A): -0.233 -0.481 -0.045 1.012 -1.900 -0.219 RESID 28 (T): -0.388 0.122 -0.490 -2.478 0.714 -0.516 RESID 29 (F): 0.753 -0.115 1.565 0.470 -1.560 0.609 RESID 30 (N): -3.159 0.108 0.892 1.216 -1.407 0.593 RESID 31 (D): -1.322 0.109 0.296 0.549 -0.396 0.190 RESID 32 (D): 1.475 0.146 0.208 -0.798 -0.004 -0.321 RESID 33 (A): 3.425 -0.375 -1.393 -0.034 -1.518 0.085 RESID 34 (P): ----- 0.252 0.795 -1.728 0.888 ----- RESID 35 (S): 5.628 0.113 1.225 0.305 -0.201 0.391 RESID 36 (G): 7.011 ----- 0.465 -0.117 ----- 1.052 RESID 37 (A): -0.367 -0.148 0.461 0.496 0.568 0.027 RESID 38 (T): -0.339 -0.063 -0.325 -0.825 2.041 0.067 RESID 39 (C): -1.661 -0.389 1.106 -1.104 2.773 -0.165 RESID 40 (R): -0.507 0.193 -2.396 -0.832 0.715 0.697 RESID 41 (I): 2.678 0.099 -0.797 -0.723 -0.560 1.173 RESID 42 (C): 0.423 0.313 1.541 -0.005 3.426 0.235 RESID 43 (R): 0.507 0.146 -0.689 0.934 0.026 -0.189 RESID 44 (G): 3.935 ----- 1.178 -0.275 ----- 1.496 RESID 45 (E): -1.939 -0.165 0.952 -1.307 1.135 -0.087 RESID 46 (A): 0.279 0.185 0.288 0.325 0.421 0.679 RESID 47 (T): 0.042 0.167 1.661 -0.992 -0.103 -0.017 RESID 48 (E): 1.471 -0.189 0.927 1.179 -0.144 0.334 RESID 49 (D): -4.106 0.008 -0.992 -0.664 -1.263 0.422 RESID 50 (N): 1.312 0.038 -2.113 -0.297 -0.878 -0.235 RESID 51 (P): ----- 0.208 0.986 -0.779 0.325 ----- RESID 52 (L): -0.618 -0.416 -0.087 -0.669 -0.687 0.227 RESID 53 (F): 3.595 0.154 1.119 -0.213 1.087 1.285 RESID 54 (H): -1.281 0.316 ----- -1.521 -0.565 0.309 RESID 55 (P): ----- -0.133 -1.531 -0.322 0.767 ----- RESID 56 (C): 5.751 0.219 0.722 0.733 -0.246 0.254 RESID 57 (K): 0.191 0.256 1.227 -0.304 1.556 -0.294 RESID 58 (C): 4.858 -0.495 0.621 4.719 4.809 0.388 RESID 59 (R): -3.964 0.102 1.499 -2.814 2.140 0.021 RESID 60 (G): 1.092 ----- 1.405 1.920 ----- 0.814 RESID 61 (S): ----- 0.044 -0.640 -0.293 -0.156 ----- RESID 62 (I): -1.668 0.641 -2.248 -2.319 1.049 -0.703 RESID 63 (K): -0.208 -0.641 -0.610 1.339 2.493 -1.005 RESID 64 (Y): -7.338 0.121 1.653 -1.052 1.849 0.646 RESID 65 (M): -3.855 0.809 1.833 0.454 1.843 0.991 RESID 66 (H): 0.077 0.231 ----- 0.770 1.749 0.415 RESID 67 (E): 0.923 -0.501 -0.126 0.049 -0.232 0.541 RESID 68 (S): -2.188 -0.018 1.112 -0.276 -1.348 0.489 RESID 69 (C): 1.940 -0.249 -0.322 0.432 3.290 -1.485 RESID 70 (L): -0.451 0.059 0.038 0.361 -0.472 -0.372 RESID 71 (L): -0.850 -0.021 1.202 -0.115 -0.893 -0.080 RESID 72 (E): 1.740 0.007 0.239 -0.367 -0.099 -0.266 RESID 73 (W): 0.778 0.012 0.703 -0.343 -1.822 0.003 RESID 74 (V): 4.344 -0.441 0.796 0.907 0.334 0.322 RESID 75 (A): -1.538 0.074 1.340 0.286 -0.513 0.425 RESID 76 (S): 1.907 0.115 -0.398 0.145 -0.213 -0.244 RESID 77 (K): 1.308 -0.012 -0.123 0.294 -0.200 0.066 RESID 78 (N): -2.369 0.126 0.234 -0.265 -0.064 0.068 RESID 79 (I): -0.029 -0.268 0.601 0.137 -1.539 -0.102 RESID 80 (D): 0.220 -0.230 -0.086 0.543 -0.622 -0.314 RESID 81 (I): -2.569 0.060 -0.153 0.158 0.806 -0.508 RESID 82 (S): 2.521 0.027 -0.864 0.618 0.299 0.375 RESID 83 (K): 1.047 0.213 -1.426 -1.256 0.355 -0.217 RESID 84 (P): ----- -0.185 0.595 -0.378 0.385 ----- RESID 85 (G): 3.137 ----- 0.172 1.122 ----- 0.584 RESID 86 (A): -0.814 -0.074 0.119 -0.386 0.215 0.344 RESID 87 (D): -1.540 -0.067 -0.196 0.191 0.549 -0.292 RESID 88 (V): 1.586 0.051 -0.911 -1.682 1.076 0.562 RESID 89 (K): -1.923 0.219 1.035 -0.371 -0.066 0.357 RESID 90 (C): -2.604 -0.519 1.527 0.001 3.104 -0.372 RESID 91 (D): 1.255 -0.128 -2.774 -0.261 -0.381 -0.275 RESID 92 (I): 2.438 0.026 -0.837 -0.728 -0.040 1.724 RESID 93 (C): 2.468 0.154 1.054 0.859 3.836 -0.322 RESID 94 (H): -0.927 0.332 ----- -0.724 -2.312 -0.850 RESID 95 (Y): 2.624 0.221 -0.661 1.365 1.689 0.904 RESID 96 (P): ----- 0.281 -0.545 -0.743 -0.110 ----- RESID 97 (I): 0.472 0.010 -0.063 -0.157 2.254 0.133 RESID 98 (Q): -0.570 0.076 -1.380 0.554 1.338 0.398 RESID 99 (F): -2.229 0.298 -0.472 -1.004 1.224 0.750 RESID 100 (K): -2.140 0.208 -0.548 -0.001 0.564 0.702 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 75 Average Difference: -0.385 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 85 Average Difference: 0.004 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 78 Average Difference: -0.153 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 81 Average Difference: 0.113 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 77 Average Difference: -0.347 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 75 Average Difference: -0.167 +/- 0.563 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 127.243 0.417 RESID 20 (A): HA 4.316 4.316 4.640 -0.324 RESID 20 (A): C 177.290 177.290 176.174 1.116 RESID 20 (A): CA 52.150 52.150 51.821 0.330 RESID 20 (A): CB 19.264 19.264 20.667 -1.403 RESID 20 (A): H 8.390 8.390 8.178 0.212 RESID 21 (N): N 118.023 118.023 117.336 0.687 RESID 21 (N): HA 4.611 4.611 4.657 -0.046 RESID 21 (N): C 175.171 175.171 174.836 0.335 RESID 21 (N): CA 53.209 53.209 53.337 -0.128 RESID 21 (N): CB 38.804 38.804 38.619 0.185 RESID 21 (N): H 8.393 8.393 8.484 -0.091 RESID 22 (E): N 121.629 121.629 118.614 3.015 RESID 22 (E): HA 4.254 4.254 4.512 -0.258 RESID 22 (E): C 176.534 176.534 175.707 0.827 RESID 22 (E): CA 56.771 56.771 55.623 1.148 RESID 22 (E): CB 30.126 30.126 31.705 -1.579 RESID 22 (E): H 8.446 8.446 7.562 0.884 RESID 23 (E): N 121.889 121.889 119.767 2.122 RESID 23 (E): HA 4.360 4.360 3.987 0.373 RESID 23 (E): C 176.767 176.767 174.994 1.773 RESID 23 (E): CA 56.591 56.591 57.523 -0.932 RESID 23 (E): CB 30.158 30.158 29.556 0.602 RESID 23 (E): H 8.448 8.448 8.825 -0.377 RESID 24 (T): N 114.661 114.661 112.396 2.265 RESID 24 (T): HA 4.319 4.319 4.494 -0.175 RESID 24 (T): C 174.398 174.398 172.239 2.159 RESID 24 (T): CA 62.010 62.010 61.195 0.815 RESID 24 (T): CB 69.692 69.692 70.444 -0.752 RESID 24 (T): H 8.142 8.142 7.816 0.326 RESID 25 (D): N 122.994 122.994 120.068 2.926 RESID 25 (D): HA 4.674 4.674 4.825 -0.151 RESID 25 (D): C 176.497 176.497 175.199 1.298 RESID 25 (D): CA 54.449 54.449 54.156 0.293 RESID 25 (D): CB 41.153 41.153 42.756 -1.603 RESID 25 (D): H 8.444 8.444 8.264 0.180 RESID 26 (T): N 114.547 114.547 114.774 -0.227 RESID 26 (T): HA 4.231 4.231 4.464 -0.233 RESID 26 (T): C 174.566 174.566 172.821 1.745 RESID 26 (T): CA 62.002 62.002 61.732 0.270 RESID 26 (T): CB 69.434 69.434 69.014 0.419 RESID 26 (T): H 8.090 8.090 8.123 -0.033 RESID 27 (A): N 126.213 126.213 125.454 0.759 RESID 27 (A): HA 4.323 4.323 4.708 -0.385 RESID 27 (A): C 177.797 177.797 176.720 1.077 RESID 27 (A): CA 52.670 52.670 51.947 0.723 RESID 27 (A): CB 19.160 19.160 20.733 -1.573 RESID 27 (A): H 8.277 8.277 8.052 0.225 RESID 28 (T): N 112.647 112.647 113.824 -1.177 RESID 28 (T): HA 4.252 4.252 4.067 0.185 RESID 28 (T): C 174.285 174.285 174.717 -0.432 RESID 28 (T): CA 61.637 61.637 61.733 -0.096 RESID 28 (T): CB 69.801 69.801 69.219 0.582 RESID 28 (T): H 7.968 7.968 8.036 -0.068 RESID 29 (F): N 121.941 121.941 122.045 -0.104 RESID 29 (F): HA 4.596 4.596 4.331 0.265 RESID 29 (F): C 175.273 175.273 176.587 -1.314 RESID 29 (F): CA 57.719 57.719 59.073 -1.354 RESID 29 (F): CB 39.506 39.506 39.210 0.296 RESID 29 (F): H 8.170 8.170 7.656 0.514 RESID 30 (N): N 120.233 120.233 118.282 1.951 RESID 30 (N): HA 4.648 4.648 5.120 -0.472 RESID 30 (N): C 174.482 174.482 173.526 0.956 RESID 30 (N): CA 53.332 53.332 52.575 0.757 RESID 30 (N): CB 39.053 39.053 40.884 -1.831 RESID 30 (N): H 8.293 8.293 8.842 -0.549 RESID 31 (D): N 121.229 121.229 119.096 2.133 RESID 31 (D): HA 4.623 4.623 4.836 -0.213 RESID 31 (D): C 175.789 175.789 174.330 1.459 RESID 31 (D): CA 54.089 54.089 53.760 0.329 RESID 31 (D): CB 41.187 41.187 42.318 -1.131 RESID 31 (D): H 8.321 8.321 8.463 -0.142 RESID 32 (D): N 120.919 120.919 120.327 0.592 RESID 32 (D): HA 4.571 4.571 4.945 -0.374 RESID 32 (D): C 175.900 175.900 174.453 1.447 RESID 32 (D): CA 54.099 54.099 54.049 0.050 RESID 32 (D): CB 41.220 41.220 42.532 -1.312 RESID 32 (D): H 8.172 8.172 8.446 -0.274 RESID 33 (A): N 125.636 125.636 125.898 -0.262 RESID 33 (A): HA 4.312 4.312 4.721 -0.409 RESID 33 (A): C 175.273 175.273 175.140 0.133 RESID 33 (A): CA 50.244 50.244 50.545 -0.302 RESID 33 (A): CB 17.832 17.832 19.655 -1.823 RESID 33 (A): H 8.305 8.305 8.157 0.148 RESID 34 (P): HA 4.401 4.401 4.390 0.011 RESID 34 (P): C 177.252 177.252 177.656 -0.404 RESID 34 (P): CA 62.260 62.260 62.717 -0.457 RESID 34 (P): CB 32.131 32.131 32.388 -0.257 RESID 35 (S): N 116.284 116.284 115.127 1.157 RESID 35 (S): HA 4.182 4.182 4.320 -0.138 RESID 35 (S): C 175.934 175.934 174.973 0.961 RESID 35 (S): CA 59.585 59.585 59.472 0.113 RESID 35 (S): CB 62.799 62.799 63.311 -0.512 RESID 35 (S): H 8.452 8.452 8.456 -0.004 RESID 36 (G): N 113.257 113.257 108.131 5.126 RESID 36 (G): C 173.991 173.991 172.938 1.053 RESID 36 (G): CA 44.949 44.949 44.732 0.217 RESID 36 (G): H 8.801 8.801 7.850 0.951 RESID 37 (A): N 122.946 122.946 124.885 -1.939 RESID 37 (A): HA 4.159 4.159 4.181 -0.022 RESID 37 (A): C 176.558 176.558 175.851 0.707 RESID 37 (A): CA 52.459 52.459 52.546 -0.087 RESID 37 (A): CB 19.578 19.578 18.918 0.660 RESID 37 (A): H 7.470 7.470 7.321 0.149 RESID 38 (T): N 108.158 108.158 112.739 -4.581 RESID 38 (T): HA 4.553 4.553 4.693 -0.140 RESID 38 (T): C 172.739 172.739 173.990 -1.251 RESID 38 (T): CA 58.579 58.579 59.807 -1.228 RESID 38 (T): CB 73.418 73.418 71.466 1.952 RESID 38 (T): H 8.120 8.120 7.651 0.469 RESID 39 (C): N 121.920 121.920 122.745 -0.825 RESID 39 (C): HA 3.854 3.854 4.236 -0.382 RESID 39 (C): C 177.830 177.830 176.623 1.207 RESID 39 (C): CA 57.700 57.700 59.112 -1.412 RESID 39 (C): CB 31.651 31.651 27.702 3.949 RESID 39 (C): H 8.402 8.402 8.621 -0.219 RESID 40 (R): N 128.436 128.436 129.738 -1.302 RESID 40 (R): HA 4.279 4.279 4.184 0.095 RESID 40 (R): C 175.168 175.168 176.295 -1.127 RESID 40 (R): CA 57.889 57.889 58.161 -0.272 RESID 40 (R): CB 30.305 30.305 29.750 0.555 RESID 40 (R): H 9.295 9.295 8.883 0.412 RESID 41 (I): N 122.242 122.242 119.533 2.709 RESID 41 (I): HA 4.136 4.136 4.115 0.021 RESID 41 (I): C 176.481 176.481 176.903 -0.422 RESID 41 (I): CA 63.060 63.060 62.952 0.108 RESID 41 (I): CB 38.254 38.254 39.720 -1.466 RESID 41 (I): H 8.815 8.815 7.758 1.057 RESID 42 (C): N 117.531 117.531 114.812 2.719 RESID 42 (C): HA 4.935 4.935 4.948 -0.013 RESID 42 (C): C 176.274 176.274 174.969 1.305 RESID 42 (C): CA 58.852 58.852 57.530 1.322 RESID 42 (C): CB 31.660 31.660 29.921 1.739 RESID 42 (C): H 8.106 8.106 7.786 0.320 RESID 43 (R): N 117.857 117.857 117.851 0.006 RESID 43 (R): HA 4.221 4.221 4.040 0.181 RESID 43 (R): C 174.812 174.812 176.092 -1.280 RESID 43 (R): CA 57.538 57.538 56.618 0.920 RESID 43 (R): CB 26.652 26.652 26.723 -0.071 RESID 43 (R): H 8.136 8.136 8.416 -0.280 RESID 44 (G): N 109.745 109.745 106.818 2.927 RESID 44 (G): C 173.989 173.989 173.268 0.721 RESID 44 (G): CA 43.553 43.553 44.049 -0.496 RESID 44 (G): H 9.141 9.141 7.696 1.445 RESID 45 (E): N 118.809 118.809 121.436 -2.627 RESID 45 (E): HA 4.589 4.589 4.758 -0.169 RESID 45 (E): C 178.579 178.579 177.267 1.312 RESID 45 (E): CA 55.749 55.749 55.657 0.092 RESID 45 (E): CB 31.996 31.996 31.295 0.701 RESID 45 (E): H 8.590 8.590 8.472 0.118 RESID 46 (A): N 124.112 124.112 125.956 -1.844 RESID 46 (A): HA 4.531 4.531 4.312 0.219 RESID 46 (A): C 177.412 177.412 177.589 -0.177 RESID 46 (A): CA 53.084 53.084 52.880 0.204 RESID 46 (A): CB 20.001 20.001 19.006 0.995 RESID 46 (A): H 9.026 9.026 8.357 0.669 RESID 47 (T): N 111.787 111.787 117.691 -5.904 RESID 47 (T): HA 4.680 4.680 4.478 0.202 RESID 47 (T): C 176.338 176.338 174.933 1.405 RESID 47 (T): CA 59.810 59.810 61.272 -1.462 RESID 47 (T): CB 71.694 71.694 70.288 1.406 RESID 47 (T): H 7.804 7.804 8.201 -0.397 RESID 48 (E): N 121.604 121.604 118.641 2.963 RESID 48 (E): HA 3.926 3.926 4.478 -0.552 RESID 48 (E): C 177.281 177.281 175.541 1.740 RESID 48 (E): CA 59.692 59.692 56.680 3.012 RESID 48 (E): CB 29.355 29.355 30.497 -1.142 RESID 48 (E): H 9.009 9.009 8.503 0.506 RESID 49 (D): N 113.640 113.640 119.751 -6.111 RESID 49 (D): HA 4.649 4.649 4.696 -0.047 RESID 49 (D): C 174.999 174.999 175.830 -0.831 RESID 49 (D): CA 53.704 53.704 54.960 -1.256 RESID 49 (D): CB 41.168 41.168 42.898 -1.730 RESID 49 (D): H 8.075 8.075 7.735 0.340 RESID 50 (N): N 119.280 119.280 118.071 1.209 RESID 50 (N): HA 5.226 5.226 5.176 0.050 RESID 50 (N): C 171.070 171.070 173.116 -2.046 RESID 50 (N): CA 50.175 50.175 51.271 -1.096 RESID 50 (N): CB 38.211 38.211 39.176 -0.965 RESID 50 (N): H 7.641 7.641 8.105 -0.464 RESID 51 (P): HA 4.598 4.598 4.494 0.104 RESID 51 (P): C 176.849 176.849 175.810 1.039 RESID 51 (P): CA 62.527 62.527 63.106 -0.579 RESID 51 (P): CB 32.930 32.930 32.669 0.261 RESID 52 (L): N 116.653 116.653 118.461 -1.808 RESID 52 (L): HA 4.583 4.583 5.396 -0.813 RESID 52 (L): C 176.268 176.268 176.748 -0.480 RESID 52 (L): CA 53.319 53.319 53.533 -0.214 RESID 52 (L): CB 43.616 43.616 44.885 -1.268 RESID 52 (L): H 8.229 8.229 8.284 -0.055 RESID 53 (F): N 120.436 120.436 118.082 2.354 RESID 53 (F): HA 5.033 5.033 5.253 -0.220 RESID 53 (F): C 174.355 174.355 173.489 0.866 RESID 53 (F): CA 56.115 56.115 55.910 0.205 RESID 53 (F): CB 41.775 41.775 40.910 0.865 RESID 53 (F): H 8.923 8.923 7.884 1.039 RESID 54 (H): N 117.573 117.573 115.553 2.020 RESID 54 (H): HA 5.625 5.625 4.955 0.670 RESID 54 (H): CA 50.628 50.628 52.087 -1.459 RESID 54 (H): CB 29.486 29.486 31.333 -1.847 RESID 54 (H): H 9.032 9.032 8.305 0.727 RESID 55 (P): HA 4.594 4.594 4.922 -0.328 RESID 55 (P): C 174.796 174.796 176.220 -1.424 RESID 55 (P): CA 63.614 63.614 63.543 0.071 RESID 55 (P): CB 33.489 33.489 32.272 1.218 RESID 56 (C): N 119.946 119.946 116.108 3.838 RESID 56 (C): HA 5.086 5.086 4.723 0.363 RESID 56 (C): C 173.692 173.692 173.443 0.249 RESID 56 (C): CA 57.675 57.675 57.257 0.418 RESID 56 (C): CB 31.064 31.064 30.553 0.511 RESID 56 (C): H 8.001 8.001 8.048 -0.047 RESID 57 (K): N 120.022 120.022 119.894 0.128 RESID 57 (K): HA 4.421 4.421 4.570 -0.149 RESID 57 (K): C 177.379 177.379 176.356 1.023 RESID 57 (K): CA 54.715 54.715 55.003 -0.288 RESID 57 (K): CB 32.032 32.032 30.809 1.223 RESID 57 (K): H 8.129 8.129 8.517 -0.388 RESID 58 (C): N 125.382 125.382 118.291 7.091 RESID 58 (C): HA 3.975 3.975 4.121 -0.146 RESID 58 (C): C 174.748 174.748 174.486 0.262 RESID 58 (C): CA 64.683 64.683 60.142 4.540 RESID 58 (C): CB 30.719 30.719 26.762 3.957 RESID 58 (C): H 8.527 8.527 8.277 0.250 RESID 59 (R): N 118.835 118.835 117.953 0.882 RESID 59 (R): HA 4.397 4.397 3.857 0.540 RESID 59 (R): C 176.564 176.564 175.980 0.584 RESID 59 (R): CA 54.013 54.013 56.319 -2.306 RESID 59 (R): CB 33.554 33.554 30.393 3.161 RESID 59 (R): H 8.180 8.180 7.611 0.569 RESID 60 (G): N 108.153 108.153 110.666 -2.513 RESID 60 (G): C 176.734 176.734 174.952 1.782 RESID 60 (G): CA 46.212 46.212 45.141 1.071 RESID 60 (G): H 8.617 8.617 8.229 0.388 RESID 61 (S): HA 4.324 4.324 4.309 0.015 RESID 61 (S): C 176.156 176.156 174.832 1.324 RESID 61 (S): CA 60.664 60.664 60.497 0.167 RESID 61 (S): CB 62.866 62.866 62.783 0.083 RESID 62 (I): N 114.512 114.512 113.742 0.770 RESID 62 (I): HA 4.530 4.530 4.556 -0.026 RESID 62 (I): C 173.973 173.973 174.990 -1.017 RESID 62 (I): CA 60.596 60.596 59.703 0.893 RESID 62 (I): CB 37.616 37.616 37.333 0.283 RESID 62 (I): H 7.270 7.270 7.292 -0.022 RESID 63 (K): N 119.938 119.938 121.963 -2.025 RESID 63 (K): HA 3.497 3.497 4.006 -0.509 RESID 63 (K): C 175.475 175.475 176.166 -0.691 RESID 63 (K): CA 57.972 57.972 58.212 -0.239 RESID 63 (K): CB 34.642 34.642 32.535 2.107 RESID 63 (K): H 6.897 6.897 7.897 -1.000 RESID 64 (Y): N 113.838 113.838 118.931 -5.093 RESID 64 (Y): HA 5.445 5.445 4.961 0.484 RESID 64 (Y): C 176.068 176.068 175.082 0.986 RESID 64 (Y): CA 57.164 57.164 58.868 -1.704 RESID 64 (Y): CB 42.188 42.188 39.346 2.842 RESID 64 (Y): H 8.300 8.300 7.578 0.722 RESID 65 (M): N 115.571 115.571 116.999 -1.428 RESID 65 (M): HA 5.389 5.389 4.519 0.870 RESID 65 (M): C 175.847 175.847 174.667 1.180 RESID 65 (M): CA 54.978 54.978 54.588 0.390 RESID 65 (M): CB 38.759 38.759 37.463 1.296 RESID 65 (M): H 9.058 9.058 8.062 0.996 RESID 66 (H): N 122.384 122.384 120.912 1.472 RESID 66 (H): HA 5.197 5.197 5.016 0.181 RESID 66 (H): CA 57.260 57.260 56.235 1.025 RESID 66 (H): CB 32.631 32.631 31.026 1.605 RESID 66 (H): H 8.815 8.815 8.472 0.343 RESID 67 (E): N 124.765 124.765 123.828 0.937 RESID 67 (E): HA 3.835 3.835 4.294 -0.459 RESID 67 (E): C 178.256 178.256 178.496 -0.240 RESID 67 (E): CA 60.618 60.618 60.528 0.090 RESID 67 (E): CB 29.700 29.700 29.903 -0.203 RESID 67 (E): H 9.641 9.641 9.095 0.546 RESID 68 (S): N 113.370 113.370 115.225 -1.855 RESID 68 (S): HA 4.152 4.152 4.228 -0.076 RESID 68 (S): C 178.002 178.002 176.977 1.025 RESID 68 (S): CA 61.362 61.362 61.531 -0.168 RESID 68 (S): CB 61.452 61.452 63.052 -1.600 RESID 68 (S): H 8.955 8.955 8.453 0.502 RESID 69 (C): N 122.727 122.727 119.435 3.292 RESID 69 (C): HA 4.160 4.160 4.372 -0.212 RESID 69 (C): C 177.115 177.115 177.103 0.012 RESID 69 (C): CA 63.019 63.019 62.262 0.757 RESID 69 (C): CB 29.086 29.086 26.343 2.743 RESID 69 (C): H 6.920 6.920 8.466 -1.546 RESID 70 (L): N 122.241 122.241 122.723 -0.482 RESID 70 (L): HA 4.347 4.347 4.189 0.158 RESID 70 (L): C 178.544 178.544 178.485 0.059 RESID 70 (L): CA 58.577 58.577 58.317 0.260 RESID 70 (L): CB 41.451 41.451 41.907 -0.456 RESID 70 (L): H 8.262 8.262 8.653 -0.391 RESID 71 (L): N 119.025 119.025 119.312 -0.287 RESID 71 (L): HA 4.122 4.122 4.155 -0.033 RESID 71 (L): C 180.508 180.508 177.738 2.770 RESID 71 (L): CA 58.220 58.220 58.403 -0.183 RESID 71 (L): CB 40.824 40.824 41.883 -1.059 RESID 71 (L): H 8.462 8.462 8.465 -0.003 RESID 72 (E): N 120.884 120.884 118.255 2.629 RESID 72 (E): HA 4.173 4.173 4.212 -0.039 RESID 72 (E): C 179.009 179.009 178.548 0.461 RESID 72 (E): CA 59.167 59.167 58.322 0.845 RESID 72 (E): CB 29.528 29.528 29.373 0.155 RESID 72 (E): H 8.180 8.180 7.533 0.647 RESID 73 (W): N 123.815 123.815 123.626 0.189 RESID 73 (W): HA 4.375 4.375 4.483 -0.108 RESID 73 (W): C 179.478 179.478 178.707 0.771 RESID 73 (W): CA 61.361 61.361 61.216 0.145 RESID 73 (W): CB 27.913 27.913 30.332 -2.419 RESID 73 (W): H 8.402 8.402 8.184 0.218 RESID 74 (V): N 119.873 119.873 115.632 4.241 RESID 74 (V): HA 3.060 3.060 3.536 -0.476 RESID 74 (V): C 178.383 178.383 177.312 1.071 RESID 74 (V): CA 66.676 66.676 66.046 0.630 RESID 74 (V): CB 31.652 31.652 31.282 0.370 RESID 74 (V): H 8.941 8.941 8.620 0.321 RESID 75 (A): N 121.564 121.564 122.171 -0.607 RESID 75 (A): HA 4.236 4.236 4.198 0.038 RESID 75 (A): C 181.503 181.503 179.921 1.582 RESID 75 (A): CA 54.882 54.882 54.484 0.398 RESID 75 (A): CB 17.722 17.722 18.626 -0.904 RESID 75 (A): H 7.948 7.948 8.060 -0.112 RESID 76 (S): N 115.689 115.689 114.085 1.604 RESID 76 (S): HA 4.300 4.300 4.259 0.041 RESID 76 (S): C 174.997 174.997 176.216 -1.219 RESID 76 (S): CA 60.689 60.689 60.886 -0.198 RESID 76 (S): CB 62.845 62.845 63.280 -0.435 RESID 76 (S): H 8.033 8.033 7.981 0.052 RESID 77 (K): N 120.718 120.718 120.040 0.678 RESID 77 (K): HA 4.196 4.196 4.165 0.031 RESID 77 (K): C 175.996 175.996 176.114 -0.118 RESID 77 (K): CA 55.087 55.087 55.406 -0.319 RESID 77 (K): CB 31.598 31.598 31.843 -0.245 RESID 77 (K): H 7.275 7.275 7.907 -0.632 RESID 78 (N): N 115.506 115.506 117.490 -1.984 RESID 78 (N): HA 4.347 4.347 4.247 0.100 RESID 78 (N): C 174.093 174.093 174.058 0.035 RESID 78 (N): CA 54.062 54.062 54.264 -0.202 RESID 78 (N): CB 37.094 37.094 37.268 -0.174 RESID 78 (N): H 8.044 8.044 7.696 0.348 RESID 79 (I): N 118.216 118.216 118.700 -0.484 RESID 79 (I): HA 4.032 4.032 4.283 -0.251 RESID 79 (I): C 174.860 174.860 174.932 -0.072 RESID 79 (I): CA 60.386 60.386 60.057 0.329 RESID 79 (I): CB 39.354 39.354 39.617 -0.263 RESID 79 (I): H 7.235 7.235 7.712 -0.477 RESID 80 (D): N 125.623 125.623 128.308 -2.685 RESID 80 (D): HA 4.661 4.661 4.706 -0.045 RESID 80 (D): C 176.862 176.862 177.623 -0.761 RESID 80 (D): CA 52.630 52.630 53.073 -0.443 RESID 80 (D): CB 40.613 40.613 40.330 0.283 RESID 80 (D): H 8.397 8.397 8.685 -0.288 RESID 81 (I): N 120.855 120.855 122.527 -1.672 RESID 81 (I): HA 4.086 4.086 4.036 0.050 RESID 81 (I): C 175.942 175.942 176.297 -0.355 RESID 81 (I): CA 61.676 61.676 62.830 -1.154 RESID 81 (I): CB 38.026 38.026 37.587 0.440 RESID 81 (I): H 8.107 8.107 8.045 0.062 RESID 82 (S): N 117.630 117.630 114.858 2.772 RESID 82 (S): HA 4.296 4.296 4.307 -0.011 RESID 82 (S): C 174.374 174.374 175.007 -0.633 RESID 82 (S): CA 59.630 59.630 59.434 0.196 RESID 82 (S): CB 63.682 63.682 63.680 0.002 RESID 82 (S): H 8.487 8.487 8.079 0.408 RESID 83 (K): N 123.270 123.270 122.509 0.761 RESID 83 (K): HA 4.642 4.642 4.577 0.065 RESID 83 (K): C 174.067 174.067 175.675 -1.608 RESID 83 (K): CA 53.418 53.418 53.747 -0.329 RESID 83 (K): CB 32.686 32.686 31.883 0.803 RESID 83 (K): H 7.303 7.303 7.497 -0.194 RESID 84 (P): HA 4.364 4.364 4.579 -0.215 RESID 84 (P): C 177.882 177.882 177.011 0.871 RESID 84 (P): CA 63.404 63.404 63.757 -0.353 RESID 84 (P): CB 31.851 31.851 31.734 0.117 RESID 85 (G): N 110.824 110.824 106.692 4.132 RESID 85 (G): C 174.369 174.369 174.108 0.261 RESID 85 (G): CA 45.423 45.423 44.320 1.103 RESID 85 (G): H 8.734 8.734 7.986 0.748 RESID 86 (A): N 123.451 123.451 123.453 -0.002 RESID 86 (A): HA 4.196 4.196 4.213 -0.017 RESID 86 (A): C 176.903 176.903 176.483 0.420 RESID 86 (A): CA 52.738 52.738 52.786 -0.048 RESID 86 (A): CB 19.474 19.474 19.548 -0.074 RESID 86 (A): H 7.758 7.758 7.739 0.019 RESID 87 (D): N 121.067 121.067 120.852 0.215 RESID 87 (D): HA 4.673 4.673 4.743 -0.070 RESID 87 (D): C 175.099 175.099 174.680 0.419 RESID 87 (D): CA 53.589 53.589 53.672 -0.083 RESID 87 (D): CB 41.569 41.569 40.927 0.642 RESID 87 (D): H 8.337 8.337 8.566 -0.229 RESID 88 (V): N 122.712 122.712 120.451 2.261 RESID 88 (V): HA 4.143 4.143 3.958 0.185 RESID 88 (V): C 174.514 174.514 174.613 -0.099 RESID 88 (V): CA 61.651 61.651 63.389 -1.738 RESID 88 (V): CB 32.922 32.922 31.123 1.799 RESID 88 (V): H 8.540 8.540 7.926 0.614 RESID 89 (K): N 125.461 125.461 127.846 -2.385 RESID 89 (K): HA 4.776 4.776 4.873 -0.097 RESID 89 (K): C 175.938 175.938 175.106 0.832 RESID 89 (K): CA 54.478 54.478 54.785 -0.307 RESID 89 (K): CB 34.941 34.941 36.028 -1.087 RESID 89 (K): H 8.462 8.462 7.863 0.599 RESID 90 (C): N 124.380 124.380 123.324 1.056 RESID 90 (C): HA 4.183 4.183 4.812 -0.629 RESID 90 (C): C 177.351 177.351 174.803 2.548 RESID 90 (C): CA 60.039 60.039 59.024 1.015 RESID 90 (C): CB 31.778 31.778 29.768 2.010 RESID 90 (C): H 8.317 8.317 8.957 -0.640 RESID 91 (D): N 128.191 128.191 120.706 7.485 RESID 91 (D): HA 4.424 4.424 4.960 -0.536 RESID 91 (D): C 174.681 174.681 176.489 -1.808 RESID 91 (D): CA 56.060 56.060 55.193 0.867 RESID 91 (D): CB 40.807 40.807 41.837 -1.030 RESID 91 (D): H 8.561 8.561 8.858 -0.297 RESID 92 (I): N 122.766 122.766 121.720 1.046 RESID 92 (I): HA 3.879 3.879 4.032 -0.153 RESID 92 (I): C 176.680 176.680 177.566 -0.886 RESID 92 (I): CA 63.083 63.083 64.091 -1.008 RESID 92 (I): CB 38.183 38.183 38.651 -0.468 RESID 92 (I): H 9.424 9.424 8.117 1.307 RESID 93 (C): N 117.960 117.960 114.095 3.865 RESID 93 (C): HA 4.622 4.622 4.877 -0.255 RESID 93 (C): C 176.641 176.641 174.986 1.655 RESID 93 (C): CA 58.994 58.994 57.662 1.332 RESID 93 (C): CB 30.841 30.841 28.428 2.413 RESID 93 (C): H 8.272 8.272 8.419 -0.147 RESID 94 (H): N 114.083 114.083 118.046 -3.963 RESID 94 (H): HA 4.642 4.642 4.276 0.366 RESID 94 (H): CA 56.845 56.845 57.049 -0.204 RESID 94 (H): CB 26.048 26.048 27.742 -1.694 RESID 94 (H): H 7.147 7.147 8.535 -1.388 RESID 95 (Y): N 122.437 122.437 119.159 3.278 RESID 95 (Y): HA 4.848 4.848 4.576 0.272 RESID 95 (Y): C 173.495 173.495 174.183 -0.688 RESID 95 (Y): CA 57.345 57.345 56.827 0.518 RESID 95 (Y): CB 39.716 39.716 38.477 1.240 RESID 95 (Y): H 8.587 8.587 7.782 0.805 RESID 96 (P): HA 4.568 4.568 4.478 0.090 RESID 96 (P): C 175.398 175.398 176.126 -0.728 RESID 96 (P): CA 62.599 62.599 63.171 -0.572 RESID 96 (P): CB 31.939 31.939 31.927 0.012 RESID 97 (I): N 123.907 123.907 124.769 -0.862 RESID 97 (I): HA 4.004 4.004 4.108 -0.104 RESID 97 (I): C 175.667 175.667 175.559 0.108 RESID 97 (I): CA 60.285 60.285 60.557 -0.272 RESID 97 (I): CB 38.237 38.237 36.752 1.485 RESID 97 (I): H 8.293 8.293 8.510 -0.217 RESID 98 (Q): N 127.110 127.110 127.741 -0.631 RESID 98 (Q): HA 4.474 4.474 4.472 0.002 RESID 98 (Q): C 174.202 174.202 176.009 -1.807 RESID 98 (Q): CA 54.365 54.365 53.910 0.456 RESID 98 (Q): CB 30.049 30.049 30.051 -0.002 RESID 98 (Q): H 8.797 8.797 8.821 -0.024 RESID 99 (F): N 121.948 121.948 124.289 -2.341 RESID 99 (F): HA 4.537 4.537 4.227 0.310 RESID 99 (F): C 175.135 175.135 175.351 -0.216 RESID 99 (F): CA 57.737 57.737 58.226 -0.489 RESID 99 (F): CB 40.166 40.166 37.021 3.145 RESID 99 (F): H 8.324 8.324 8.708 -0.384 RESID 100 (K): N 122.365 122.365 118.650 3.715 RESID 100 (K): HA 4.317 4.317 3.993 0.324 RESID 100 (K): C 175.645 175.645 176.296 -0.651 RESID 100 (K): CA 56.193 56.193 56.755 -0.562 RESID 100 (K): CB 33.126 33.126 30.735 2.391 RESID 100 (K): H 8.327 8.327 8.150 0.177 N HA C CA CB H RESID 21 (N): 0.687 -0.046 0.335 -0.128 0.185 -0.091 RESID 22 (E): 3.015 -0.258 0.827 1.148 -1.579 0.884 RESID 23 (E): 2.122 0.373 1.773 -0.932 0.602 -0.377 RESID 24 (T): 2.265 -0.175 2.159 0.815 -0.752 0.326 RESID 25 (D): 2.926 -0.151 1.298 0.293 -1.603 0.180 RESID 26 (T): -0.227 -0.233 1.745 0.270 0.419 -0.033 RESID 27 (A): 0.759 -0.385 1.077 0.723 -1.573 0.225 RESID 28 (T): -1.177 0.185 -0.432 -0.096 0.582 -0.068 RESID 29 (F): -0.104 0.265 -1.314 -1.354 0.296 0.514 RESID 30 (N): 1.951 -0.472 0.956 0.757 -1.831 -0.549 RESID 31 (D): 2.133 -0.213 1.459 0.329 -1.131 -0.142 RESID 32 (D): 0.592 -0.374 1.447 0.050 -1.312 -0.274 RESID 33 (A): -0.262 -0.409 0.133 -0.302 -1.823 0.148 RESID 34 (P): ----- 0.011 -0.404 -0.457 -0.257 ----- RESID 35 (S): 1.157 -0.138 0.961 0.113 -0.512 -0.004 RESID 36 (G): 5.126 ----- 1.053 0.217 ----- 0.951 RESID 37 (A): -1.939 -0.022 0.707 -0.087 0.660 0.149 RESID 38 (T): -4.581 -0.140 -1.251 -1.228 1.952 0.469 RESID 39 (C): -0.825 -0.382 1.207 -1.412 3.949 -0.219 RESID 40 (R): -1.302 0.095 -1.127 -0.272 0.555 0.412 RESID 41 (I): 2.709 0.021 -0.422 0.108 -1.466 1.057 RESID 42 (C): 2.719 -0.013 1.305 1.322 1.739 0.320 RESID 43 (R): 0.006 0.181 -1.280 0.920 -0.071 -0.280 RESID 44 (G): 2.927 ----- 0.721 -0.496 ----- 1.445 RESID 45 (E): -2.627 -0.169 1.312 0.092 0.701 0.118 RESID 46 (A): -1.844 0.219 -0.177 0.204 0.995 0.669 RESID 47 (T): -5.904 0.202 1.405 -1.462 1.406 -0.397 RESID 48 (E): 2.963 -0.552 1.740 3.012 -1.142 0.506 RESID 49 (D): -6.111 -0.047 -0.831 -1.256 -1.730 0.340 RESID 50 (N): 1.209 0.050 -2.046 -1.096 -0.965 -0.464 RESID 51 (P): ----- 0.104 1.039 -0.579 0.261 ----- RESID 52 (L): -1.808 -0.813 -0.480 -0.214 -1.268 -0.055 RESID 53 (F): 2.354 -0.220 0.866 0.205 0.865 1.039 RESID 54 (H): 2.020 0.670 ----- -1.459 -1.847 0.727 RESID 55 (P): ----- -0.328 -1.424 0.071 1.218 ----- RESID 56 (C): 3.838 0.363 0.249 0.418 0.511 -0.047 RESID 57 (K): 0.128 -0.149 1.023 -0.288 1.223 -0.388 RESID 58 (C): 7.091 -0.146 0.262 4.540 3.957 0.250 RESID 59 (R): 0.882 0.540 0.584 -2.306 3.161 0.569 RESID 60 (G): -2.513 ----- 1.782 1.071 ----- 0.388 RESID 61 (S): ----- 0.015 1.324 0.167 0.083 ----- RESID 62 (I): 0.770 -0.026 -1.017 0.893 0.283 -0.022 RESID 63 (K): -2.025 -0.509 -0.691 -0.239 2.107 -1.000 RESID 64 (Y): -5.093 0.484 0.986 -1.704 2.842 0.722 RESID 65 (M): -1.428 0.870 1.180 0.390 1.296 0.996 RESID 66 (H): 1.472 0.181 ----- 1.025 1.605 0.343 RESID 67 (E): 0.937 -0.459 -0.240 0.090 -0.203 0.546 RESID 68 (S): -1.855 -0.076 1.025 -0.168 -1.600 0.502 RESID 69 (C): 3.292 -0.212 0.012 0.757 2.743 -1.546 RESID 70 (L): -0.482 0.158 0.059 0.260 -0.456 -0.391 RESID 71 (L): -0.287 -0.033 2.770 -0.183 -1.059 -0.003 RESID 72 (E): 2.629 -0.039 0.461 0.845 0.155 0.647 RESID 73 (W): 0.189 -0.108 0.771 0.145 -2.419 0.218 RESID 74 (V): 4.241 -0.476 1.071 0.630 0.370 0.321 RESID 75 (A): -0.607 0.038 1.582 0.398 -0.904 -0.112 RESID 76 (S): 1.604 0.041 -1.219 -0.198 -0.435 0.052 RESID 77 (K): 0.678 0.031 -0.118 -0.319 -0.245 -0.632 RESID 78 (N): -1.984 0.100 0.035 -0.202 -0.174 0.348 RESID 79 (I): -0.484 -0.251 -0.072 0.329 -0.263 -0.477 RESID 80 (D): -2.685 -0.045 -0.761 -0.443 0.283 -0.288 RESID 81 (I): -1.672 0.050 -0.355 -1.154 0.440 0.062 RESID 82 (S): 2.772 -0.011 -0.633 0.196 0.002 0.408 RESID 83 (K): 0.761 0.065 -1.608 -0.329 0.803 -0.194 RESID 84 (P): ----- -0.215 0.871 -0.353 0.117 ----- RESID 85 (G): 4.132 ----- 0.261 1.103 ----- 0.748 RESID 86 (A): -0.002 -0.017 0.420 -0.048 -0.074 0.019 RESID 87 (D): 0.215 -0.070 0.419 -0.083 0.642 -0.229 RESID 88 (V): 2.261 0.185 -0.099 -1.738 1.799 0.614 RESID 89 (K): -2.385 -0.097 0.832 -0.307 -1.087 0.599 RESID 90 (C): 1.056 -0.629 2.548 1.015 2.010 -0.640 RESID 91 (D): 7.485 -0.536 -1.808 0.867 -1.030 -0.297 RESID 92 (I): 1.046 -0.153 -0.886 -1.008 -0.468 1.307 RESID 93 (C): 3.865 -0.255 1.655 1.332 2.413 -0.147 RESID 94 (H): -3.963 0.366 ----- -0.204 -1.694 -1.388 RESID 95 (Y): 3.278 0.272 -0.688 0.518 1.240 0.805 RESID 96 (P): ----- 0.090 -0.728 -0.572 0.012 ----- RESID 97 (I): -0.862 -0.104 0.108 -0.272 1.485 -0.217 RESID 98 (Q): -0.631 0.002 -1.807 0.456 -0.002 -0.024 RESID 99 (F): -2.341 0.310 -0.216 -0.489 3.145 -0.384 RESID 100 (K): 3.715 0.324 -0.651 -0.562 2.391 0.177 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 75 Average Difference: -0.512 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 85 Average Difference: 0.041 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 78 Average Difference: -0.310 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 81 Average Difference: -0.030 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.461 ppm Count: 77 Average Difference: -0.248 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 75 Average Difference: -0.133 +/- 0.552 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 126.982 0.678 RESID 20 (A): HA 4.316 4.316 4.478 -0.162 RESID 20 (A): C 177.290 177.290 176.782 0.508 RESID 20 (A): CA 52.150 52.150 51.925 0.225 RESID 20 (A): CB 19.264 19.264 19.156 0.108 RESID 20 (A): H 8.390 8.390 8.564 -0.174 RESID 21 (N): N 118.023 118.023 118.728 -0.705 RESID 21 (N): HA 4.611 4.611 4.501 0.110 RESID 21 (N): C 175.171 175.171 175.613 -0.442 RESID 21 (N): CA 53.209 53.209 53.561 -0.352 RESID 21 (N): CB 38.804 38.804 39.067 -0.263 RESID 21 (N): H 8.393 8.393 8.147 0.246 RESID 22 (E): N 121.629 121.629 120.989 0.640 RESID 22 (E): HA 4.254 4.254 4.240 0.014 RESID 22 (E): C 176.534 176.534 177.797 -1.263 RESID 22 (E): CA 56.771 56.771 56.905 -0.134 RESID 22 (E): CB 30.126 30.126 29.611 0.515 RESID 22 (E): H 8.446 8.446 8.519 -0.073 RESID 23 (E): N 121.889 121.889 120.813 1.076 RESID 23 (E): HA 4.360 4.360 4.039 0.321 RESID 23 (E): C 176.767 176.767 177.605 -0.838 RESID 23 (E): CA 56.591 56.591 58.646 -2.055 RESID 23 (E): CB 30.158 30.158 29.316 0.842 RESID 23 (E): H 8.448 8.448 8.783 -0.335 RESID 24 (T): N 114.661 114.661 108.668 5.993 RESID 24 (T): HA 4.319 4.319 4.181 0.138 RESID 24 (T): C 174.398 174.398 175.361 -0.963 RESID 24 (T): CA 62.010 62.010 62.463 -0.453 RESID 24 (T): CB 69.692 69.692 69.078 0.614 RESID 24 (T): H 8.142 8.142 7.658 0.484 RESID 25 (D): N 122.994 122.994 122.575 0.419 RESID 25 (D): HA 4.674 4.674 4.591 0.083 RESID 25 (D): C 176.497 176.497 175.765 0.732 RESID 25 (D): CA 54.449 54.449 55.393 -0.944 RESID 25 (D): CB 41.153 41.153 41.828 -0.675 RESID 25 (D): H 8.444 8.444 7.782 0.662 RESID 26 (T): N 114.547 114.547 118.144 -3.597 RESID 26 (T): HA 4.231 4.231 4.453 -0.222 RESID 26 (T): C 174.566 174.566 174.171 0.395 RESID 26 (T): CA 62.002 62.002 60.538 1.464 RESID 26 (T): CB 69.434 69.434 68.417 1.017 RESID 26 (T): H 8.090 8.090 8.163 -0.073 RESID 27 (A): N 126.213 126.213 125.517 0.696 RESID 27 (A): HA 4.323 4.323 4.078 0.245 RESID 27 (A): C 177.797 177.797 176.441 1.356 RESID 27 (A): CA 52.670 52.670 52.943 -0.273 RESID 27 (A): CB 19.160 19.160 18.876 0.284 RESID 27 (A): H 8.277 8.277 8.139 0.138 RESID 28 (T): N 112.647 112.647 118.141 -5.494 RESID 28 (T): HA 4.252 4.252 4.401 -0.149 RESID 28 (T): C 174.285 174.285 173.346 0.939 RESID 28 (T): CA 61.637 61.637 61.865 -0.228 RESID 28 (T): CB 69.801 69.801 69.975 -0.174 RESID 28 (T): H 7.968 7.968 7.555 0.413 RESID 29 (F): N 121.941 121.941 121.796 0.145 RESID 29 (F): HA 4.596 4.596 4.819 -0.223 RESID 29 (F): C 175.273 175.273 175.638 -0.365 RESID 29 (F): CA 57.719 57.719 58.164 -0.445 RESID 29 (F): CB 39.506 39.506 41.084 -1.578 RESID 29 (F): H 8.170 8.170 8.426 -0.256 RESID 30 (N): N 120.233 120.233 119.778 0.455 RESID 30 (N): HA 4.648 4.648 4.847 -0.199 RESID 30 (N): C 174.482 174.482 175.160 -0.678 RESID 30 (N): CA 53.332 53.332 53.287 0.045 RESID 30 (N): CB 39.053 39.053 39.204 -0.151 RESID 30 (N): H 8.293 8.293 8.745 -0.452 RESID 31 (D): N 121.229 121.229 118.817 2.412 RESID 31 (D): HA 4.623 4.623 4.599 0.024 RESID 31 (D): C 175.789 175.789 176.070 -0.281 RESID 31 (D): CA 54.089 54.089 54.640 -0.551 RESID 31 (D): CB 41.187 41.187 39.605 1.582 RESID 31 (D): H 8.321 8.321 8.561 -0.240 RESID 32 (D): N 120.919 120.919 119.728 1.191 RESID 32 (D): HA 4.571 4.571 4.704 -0.133 RESID 32 (D): C 175.900 175.900 175.289 0.611 RESID 32 (D): CA 54.099 54.099 53.761 0.338 RESID 32 (D): CB 41.220 41.220 41.742 -0.522 RESID 32 (D): H 8.172 8.172 7.586 0.586 RESID 33 (A): N 125.636 125.636 123.758 1.878 RESID 33 (A): HA 4.312 4.312 4.882 -0.570 RESID 33 (A): C 175.273 175.273 175.848 -0.575 RESID 33 (A): CA 50.244 50.244 50.792 -0.548 RESID 33 (A): CB 17.832 17.832 18.332 -0.500 RESID 33 (A): H 8.305 8.305 7.494 0.811 RESID 34 (P): HA 4.401 4.401 4.040 0.361 RESID 34 (P): C 177.252 177.252 176.111 1.141 RESID 34 (P): CA 62.260 62.260 64.371 -2.111 RESID 34 (P): CB 32.131 32.131 31.599 0.532 RESID 35 (S): N 116.284 116.284 118.365 -2.081 RESID 35 (S): HA 4.182 4.182 4.546 -0.364 RESID 35 (S): C 175.934 175.934 174.357 1.577 RESID 35 (S): CA 59.585 59.585 58.324 1.261 RESID 35 (S): CB 62.799 62.799 63.717 -0.918 RESID 35 (S): H 8.452 8.452 8.053 0.399 RESID 36 (G): N 113.257 113.257 108.572 4.685 RESID 36 (G): C 173.991 173.991 173.776 0.215 RESID 36 (G): CA 44.949 44.949 44.676 0.273 RESID 36 (G): H 8.801 8.801 7.959 0.842 RESID 37 (A): N 122.946 122.946 121.839 1.107 RESID 37 (A): HA 4.159 4.159 4.316 -0.157 RESID 37 (A): C 176.558 176.558 176.282 0.276 RESID 37 (A): CA 52.459 52.459 52.437 0.022 RESID 37 (A): CB 19.578 19.578 18.971 0.607 RESID 37 (A): H 7.470 7.470 7.559 -0.089 RESID 38 (T): N 108.158 108.158 109.835 -1.677 RESID 38 (T): HA 4.553 4.553 4.588 -0.035 RESID 38 (T): C 172.739 172.739 173.166 -0.427 RESID 38 (T): CA 58.579 58.579 59.637 -1.058 RESID 38 (T): CB 73.418 73.418 71.344 2.075 RESID 38 (T): H 8.120 8.120 7.763 0.357 RESID 39 (C): N 121.920 121.920 123.371 -1.451 RESID 39 (C): HA 3.854 3.854 4.222 -0.368 RESID 39 (C): C 177.830 177.830 176.661 1.169 RESID 39 (C): CA 57.700 57.700 58.631 -0.931 RESID 39 (C): CB 31.651 31.651 27.849 3.802 RESID 39 (C): H 8.402 8.402 8.590 -0.188 RESID 40 (R): N 128.436 128.436 128.473 -0.037 RESID 40 (R): HA 4.279 4.279 4.076 0.203 RESID 40 (R): C 175.168 175.168 176.249 -1.081 RESID 40 (R): CA 57.889 57.889 58.059 -0.170 RESID 40 (R): CB 30.305 30.305 29.601 0.704 RESID 40 (R): H 9.295 9.295 8.609 0.686 RESID 41 (I): N 122.242 122.242 117.818 4.424 RESID 41 (I): HA 4.136 4.136 4.021 0.115 RESID 41 (I): C 176.481 176.481 177.126 -0.645 RESID 41 (I): CA 63.060 63.060 62.906 0.154 RESID 41 (I): CB 38.254 38.254 39.549 -1.295 RESID 41 (I): H 8.815 8.815 7.472 1.343 RESID 42 (C): N 117.531 117.531 115.260 2.271 RESID 42 (C): HA 4.935 4.935 4.889 0.046 RESID 42 (C): C 176.274 176.274 175.453 0.821 RESID 42 (C): CA 58.852 58.852 57.619 1.233 RESID 42 (C): CB 31.660 31.660 30.111 1.549 RESID 42 (C): H 8.106 8.106 7.806 0.300 RESID 43 (R): N 117.857 117.857 120.671 -2.814 RESID 43 (R): HA 4.221 4.221 4.073 0.148 RESID 43 (R): C 174.812 174.812 175.543 -0.731 RESID 43 (R): CA 57.538 57.538 56.808 0.730 RESID 43 (R): CB 26.652 26.652 27.076 -0.424 RESID 43 (R): H 8.136 8.136 8.408 -0.272 RESID 44 (G): N 109.745 109.745 105.972 3.773 RESID 44 (G): C 173.989 173.989 173.133 0.856 RESID 44 (G): CA 43.553 43.553 43.760 -0.206 RESID 44 (G): H 9.141 9.141 7.916 1.225 RESID 45 (E): N 118.809 118.809 122.362 -3.553 RESID 45 (E): HA 4.589 4.589 4.700 -0.111 RESID 45 (E): C 178.579 178.579 177.311 1.268 RESID 45 (E): CA 55.749 55.749 56.309 -0.560 RESID 45 (E): CB 31.996 31.996 30.825 1.171 RESID 45 (E): H 8.590 8.590 8.690 -0.100 RESID 46 (A): N 124.112 124.112 123.405 0.707 RESID 46 (A): HA 4.531 4.531 4.327 0.204 RESID 46 (A): C 177.412 177.412 177.116 0.296 RESID 46 (A): CA 53.084 53.084 52.854 0.230 RESID 46 (A): CB 20.001 20.001 19.546 0.455 RESID 46 (A): H 9.026 9.026 8.460 0.566 RESID 47 (T): N 111.787 111.787 111.959 -0.172 RESID 47 (T): HA 4.680 4.680 4.530 0.150 RESID 47 (T): C 176.338 176.338 174.671 1.667 RESID 47 (T): CA 59.810 59.810 60.538 -0.728 RESID 47 (T): CB 71.694 71.694 71.900 -0.206 RESID 47 (T): H 7.804 7.804 7.682 0.122 RESID 48 (E): N 121.604 121.604 119.850 1.754 RESID 48 (E): HA 3.926 3.926 4.160 -0.234 RESID 48 (E): C 177.281 177.281 176.691 0.590 RESID 48 (E): CA 59.692 59.692 58.563 1.129 RESID 48 (E): CB 29.355 29.355 29.863 -0.508 RESID 48 (E): H 9.009 9.009 8.704 0.305 RESID 49 (D): N 113.640 113.640 117.487 -3.847 RESID 49 (D): HA 4.649 4.649 4.637 0.012 RESID 49 (D): C 174.999 174.999 175.717 -0.718 RESID 49 (D): CA 53.704 53.704 54.268 -0.564 RESID 49 (D): CB 41.168 41.168 41.575 -0.407 RESID 49 (D): H 8.075 8.075 8.065 0.010 RESID 50 (N): N 119.280 119.280 117.652 1.628 RESID 50 (N): HA 5.226 5.226 5.214 0.012 RESID 50 (N): C 171.070 171.070 173.181 -2.111 RESID 50 (N): CA 50.175 50.175 50.449 -0.274 RESID 50 (N): CB 38.211 38.211 39.027 -0.816 RESID 50 (N): H 7.641 7.641 8.007 -0.366 RESID 51 (P): HA 4.598 4.598 4.426 0.172 RESID 51 (P): C 176.849 176.849 175.989 0.860 RESID 51 (P): CA 62.527 62.527 63.319 -0.792 RESID 51 (P): CB 32.930 32.930 32.669 0.261 RESID 52 (L): N 116.653 116.653 118.997 -2.344 RESID 52 (L): HA 4.583 4.583 5.301 -0.718 RESID 52 (L): C 176.268 176.268 176.829 -0.561 RESID 52 (L): CA 53.319 53.319 53.699 -0.380 RESID 52 (L): CB 43.616 43.616 44.211 -0.595 RESID 52 (L): H 8.229 8.229 8.255 -0.026 RESID 53 (F): N 120.436 120.436 120.312 0.124 RESID 53 (F): HA 5.033 5.033 5.169 -0.136 RESID 53 (F): C 174.355 174.355 173.213 1.142 RESID 53 (F): CA 56.115 56.115 56.131 -0.016 RESID 53 (F): CB 41.775 41.775 41.593 0.183 RESID 53 (F): H 8.923 8.923 8.225 0.698 RESID 54 (H): N 117.573 117.573 115.453 2.120 RESID 54 (H): HA 5.625 5.625 5.127 0.498 RESID 54 (H): CA 50.628 50.628 52.191 -1.563 RESID 54 (H): CB 29.486 29.486 30.341 -0.855 RESID 54 (H): H 9.032 9.032 8.388 0.644 RESID 55 (P): HA 4.594 4.594 4.816 -0.222 RESID 55 (P): C 174.796 174.796 176.799 -2.003 RESID 55 (P): CA 63.614 63.614 64.158 -0.544 RESID 55 (P): CB 33.489 33.489 32.493 0.996 RESID 56 (C): N 119.946 119.946 113.631 6.315 RESID 56 (C): HA 5.086 5.086 5.066 0.020 RESID 56 (C): C 173.692 173.692 174.277 -0.585 RESID 56 (C): CA 57.675 57.675 56.407 1.268 RESID 56 (C): CB 31.064 31.064 30.917 0.147 RESID 56 (C): H 8.001 8.001 7.815 0.186 RESID 57 (K): N 120.022 120.022 119.558 0.464 RESID 57 (K): HA 4.421 4.421 4.523 -0.102 RESID 57 (K): C 177.379 177.379 176.357 1.022 RESID 57 (K): CA 54.715 54.715 54.461 0.254 RESID 57 (K): CB 32.032 32.032 31.009 1.024 RESID 57 (K): H 8.129 8.129 7.944 0.185 RESID 58 (C): N 125.382 125.382 117.966 7.416 RESID 58 (C): HA 3.975 3.975 4.121 -0.146 RESID 58 (C): C 174.748 174.748 175.090 -0.342 RESID 58 (C): CA 64.683 64.683 59.567 5.116 RESID 58 (C): CB 30.719 30.719 27.074 3.645 RESID 58 (C): H 8.527 8.527 8.035 0.492 RESID 59 (R): N 118.835 118.835 116.935 1.900 RESID 59 (R): HA 4.397 4.397 3.716 0.681 RESID 59 (R): C 176.564 176.564 174.758 1.806 RESID 59 (R): CA 54.013 54.013 56.862 -2.849 RESID 59 (R): CB 33.554 33.554 28.159 5.395 RESID 59 (R): H 8.180 8.180 8.126 0.054 RESID 60 (G): N 108.153 108.153 105.808 2.345 RESID 60 (G): C 176.734 176.734 173.747 2.987 RESID 60 (G): CA 46.212 46.212 43.946 2.266 RESID 60 (G): H 8.617 8.617 7.358 1.259 RESID 61 (S): HA 4.324 4.324 4.403 -0.079 RESID 61 (S): C 176.156 176.156 174.810 1.346 RESID 61 (S): CA 60.664 60.664 60.455 0.209 RESID 61 (S): CB 62.866 62.866 62.776 0.090 RESID 62 (I): N 114.512 114.512 113.410 1.102 RESID 62 (I): HA 4.530 4.530 4.465 0.065 RESID 62 (I): C 173.973 173.973 175.009 -1.036 RESID 62 (I): CA 60.596 60.596 59.313 1.283 RESID 62 (I): CB 37.616 37.616 36.822 0.794 RESID 62 (I): H 7.270 7.270 7.661 -0.391 RESID 63 (K): N 119.938 119.938 122.490 -2.552 RESID 63 (K): HA 3.497 3.497 4.139 -0.642 RESID 63 (K): C 175.475 175.475 175.561 -0.086 RESID 63 (K): CA 57.972 57.972 57.728 0.244 RESID 63 (K): CB 34.642 34.642 33.298 1.344 RESID 63 (K): H 6.897 6.897 7.694 -0.797 RESID 64 (Y): N 113.838 113.838 119.009 -5.171 RESID 64 (Y): HA 5.445 5.445 4.954 0.491 RESID 64 (Y): C 176.068 176.068 174.938 1.130 RESID 64 (Y): CA 57.164 57.164 58.715 -1.550 RESID 64 (Y): CB 42.188 42.188 39.098 3.090 RESID 64 (Y): H 8.300 8.300 7.668 0.632 RESID 65 (M): N 115.571 115.571 117.881 -2.310 RESID 65 (M): HA 5.389 5.389 4.509 0.880 RESID 65 (M): C 175.847 175.847 174.410 1.437 RESID 65 (M): CA 54.978 54.978 54.498 0.480 RESID 65 (M): CB 38.759 38.759 37.547 1.212 RESID 65 (M): H 9.058 9.058 8.225 0.833 RESID 66 (H): N 122.384 122.384 120.458 1.926 RESID 66 (H): HA 5.197 5.197 5.033 0.164 RESID 66 (H): CA 57.260 57.260 55.925 1.335 RESID 66 (H): CB 32.631 32.631 30.972 1.659 RESID 66 (H): H 8.815 8.815 8.603 0.212 RESID 67 (E): N 124.765 124.765 123.166 1.599 RESID 67 (E): HA 3.835 3.835 4.349 -0.514 RESID 67 (E): C 178.256 178.256 178.448 -0.192 RESID 67 (E): CA 60.618 60.618 60.623 -0.005 RESID 67 (E): CB 29.700 29.700 29.882 -0.182 RESID 67 (E): H 9.641 9.641 8.874 0.767 RESID 68 (S): N 113.370 113.370 116.212 -2.842 RESID 68 (S): HA 4.152 4.152 4.263 -0.111 RESID 68 (S): C 178.002 178.002 176.896 1.106 RESID 68 (S): CA 61.362 61.362 61.558 -0.196 RESID 68 (S): CB 61.452 61.452 63.014 -1.562 RESID 68 (S): H 8.955 8.955 8.078 0.877 RESID 69 (C): N 122.727 122.727 120.279 2.448 RESID 69 (C): HA 4.160 4.160 4.359 -0.199 RESID 69 (C): C 177.115 177.115 177.159 -0.044 RESID 69 (C): CA 63.019 63.019 62.843 0.176 RESID 69 (C): CB 29.086 29.086 25.904 3.182 RESID 69 (C): H 6.920 6.920 8.444 -1.524 RESID 70 (L): N 122.241 122.241 122.639 -0.398 RESID 70 (L): HA 4.347 4.347 4.117 0.230 RESID 70 (L): C 178.544 178.544 178.334 0.210 RESID 70 (L): CA 58.577 58.577 58.486 0.091 RESID 70 (L): CB 41.451 41.451 41.751 -0.300 RESID 70 (L): H 8.262 8.262 8.555 -0.293 RESID 71 (L): N 119.025 119.025 118.553 0.472 RESID 71 (L): HA 4.122 4.122 4.185 -0.063 RESID 71 (L): C 180.508 180.508 179.787 0.721 RESID 71 (L): CA 58.220 58.220 58.115 0.105 RESID 71 (L): CB 40.824 40.824 41.696 -0.872 RESID 71 (L): H 8.462 8.462 8.133 0.329 RESID 72 (E): N 120.884 120.884 118.840 2.044 RESID 72 (E): HA 4.173 4.173 4.267 -0.094 RESID 72 (E): C 179.009 179.009 178.803 0.206 RESID 72 (E): CA 59.167 59.167 59.223 -0.056 RESID 72 (E): CB 29.528 29.528 29.780 -0.253 RESID 72 (E): H 8.180 8.180 8.248 -0.068 RESID 73 (W): N 123.815 123.815 123.464 0.351 RESID 73 (W): HA 4.375 4.375 4.420 -0.045 RESID 73 (W): C 179.478 179.478 178.536 0.942 RESID 73 (W): CA 61.361 61.361 61.995 -0.634 RESID 73 (W): CB 27.913 27.913 29.803 -1.890 RESID 73 (W): H 8.402 8.402 8.563 -0.161 RESID 74 (V): N 119.873 119.873 116.327 3.546 RESID 74 (V): HA 3.060 3.060 3.547 -0.487 RESID 74 (V): C 178.383 178.383 177.227 1.156 RESID 74 (V): CA 66.676 66.676 66.064 0.612 RESID 74 (V): CB 31.652 31.652 31.088 0.564 RESID 74 (V): H 8.941 8.941 8.765 0.176 RESID 75 (A): N 121.564 121.564 122.943 -1.379 RESID 75 (A): HA 4.236 4.236 4.389 -0.153 RESID 75 (A): C 181.503 181.503 180.264 1.239 RESID 75 (A): CA 54.882 54.882 54.777 0.105 RESID 75 (A): CB 17.722 17.722 18.194 -0.472 RESID 75 (A): H 7.948 7.948 7.619 0.329 RESID 76 (S): N 115.689 115.689 114.119 1.570 RESID 76 (S): HA 4.300 4.300 4.216 0.084 RESID 76 (S): C 174.997 174.997 176.238 -1.241 RESID 76 (S): CA 60.689 60.689 60.850 -0.161 RESID 76 (S): CB 62.845 62.845 63.201 -0.356 RESID 76 (S): H 8.033 8.033 8.118 -0.085 RESID 77 (K): N 120.718 120.718 118.857 1.861 RESID 77 (K): HA 4.196 4.196 4.183 0.013 RESID 77 (K): C 175.996 175.996 176.361 -0.365 RESID 77 (K): CA 55.087 55.087 55.584 -0.497 RESID 77 (K): CB 31.598 31.598 31.643 -0.045 RESID 77 (K): H 7.275 7.275 7.649 -0.374 RESID 78 (N): N 115.506 115.506 114.865 0.641 RESID 78 (N): HA 4.347 4.347 4.238 0.109 RESID 78 (N): C 174.093 174.093 174.120 -0.027 RESID 78 (N): CA 54.062 54.062 54.613 -0.551 RESID 78 (N): CB 37.094 37.094 37.146 -0.052 RESID 78 (N): H 8.044 8.044 7.913 0.131 RESID 79 (I): N 118.216 118.216 119.107 -0.891 RESID 79 (I): HA 4.032 4.032 4.311 -0.279 RESID 79 (I): C 174.860 174.860 174.527 0.333 RESID 79 (I): CA 60.386 60.386 60.485 -0.099 RESID 79 (I): CB 39.354 39.354 39.529 -0.174 RESID 79 (I): H 7.235 7.235 7.956 -0.721 RESID 80 (D): N 125.623 125.623 124.982 0.641 RESID 80 (D): HA 4.661 4.661 4.916 -0.255 RESID 80 (D): C 176.862 176.862 176.937 -0.075 RESID 80 (D): CA 52.630 52.630 52.091 0.539 RESID 80 (D): CB 40.613 40.613 42.839 -2.226 RESID 80 (D): H 8.397 8.397 8.651 -0.254 RESID 81 (I): N 120.855 120.855 123.588 -2.733 RESID 81 (I): HA 4.086 4.086 3.982 0.104 RESID 81 (I): C 175.942 175.942 175.858 0.084 RESID 81 (I): CA 61.676 61.676 62.155 -0.479 RESID 81 (I): CB 38.026 38.026 36.660 1.366 RESID 81 (I): H 8.107 8.107 8.735 -0.628 RESID 82 (S): N 117.630 117.630 114.701 2.929 RESID 82 (S): HA 4.296 4.296 4.317 -0.021 RESID 82 (S): C 174.374 174.374 175.102 -0.728 RESID 82 (S): CA 59.630 59.630 59.193 0.437 RESID 82 (S): CB 63.682 63.682 63.607 0.075 RESID 82 (S): H 8.487 8.487 8.293 0.194 RESID 83 (K): N 123.270 123.270 122.239 1.031 RESID 83 (K): HA 4.642 4.642 4.538 0.104 RESID 83 (K): C 174.067 174.067 175.426 -1.359 RESID 83 (K): CA 53.418 53.418 53.462 -0.044 RESID 83 (K): CB 32.686 32.686 31.803 0.883 RESID 83 (K): H 7.303 7.303 7.502 -0.199 RESID 84 (P): HA 4.364 4.364 4.596 -0.232 RESID 84 (P): C 177.882 177.882 176.837 1.045 RESID 84 (P): CA 63.404 63.404 63.481 -0.077 RESID 84 (P): CB 31.851 31.851 31.506 0.345 RESID 85 (G): N 110.824 110.824 107.095 3.729 RESID 85 (G): C 174.369 174.369 174.162 0.207 RESID 85 (G): CA 45.423 45.423 44.492 0.931 RESID 85 (G): H 8.734 8.734 8.031 0.703 RESID 86 (A): N 123.451 123.451 123.485 -0.034 RESID 86 (A): HA 4.196 4.196 4.207 -0.011 RESID 86 (A): C 176.903 176.903 176.371 0.532 RESID 86 (A): CA 52.738 52.738 52.418 0.320 RESID 86 (A): CB 19.474 19.474 19.431 0.043 RESID 86 (A): H 7.758 7.758 7.488 0.270 RESID 87 (D): N 121.067 121.067 121.240 -0.173 RESID 87 (D): HA 4.673 4.673 4.692 -0.019 RESID 87 (D): C 175.099 175.099 174.496 0.603 RESID 87 (D): CA 53.589 53.589 53.965 -0.376 RESID 87 (D): CB 41.569 41.569 41.178 0.391 RESID 87 (D): H 8.337 8.337 8.507 -0.170 RESID 88 (V): N 122.712 122.712 120.663 2.049 RESID 88 (V): HA 4.143 4.143 4.047 0.096 RESID 88 (V): C 174.514 174.514 175.641 -1.127 RESID 88 (V): CA 61.651 61.651 63.336 -1.685 RESID 88 (V): CB 32.922 32.922 31.443 1.479 RESID 88 (V): H 8.540 8.540 7.974 0.566 RESID 89 (K): N 125.461 125.461 127.818 -2.357 RESID 89 (K): HA 4.776 4.776 4.778 -0.002 RESID 89 (K): C 175.938 175.938 175.241 0.697 RESID 89 (K): CA 54.478 54.478 54.856 -0.378 RESID 89 (K): CB 34.941 34.941 35.984 -1.043 RESID 89 (K): H 8.462 8.462 8.031 0.431 RESID 90 (C): N 124.380 124.380 122.469 1.911 RESID 90 (C): HA 4.183 4.183 4.797 -0.614 RESID 90 (C): C 177.351 177.351 175.479 1.872 RESID 90 (C): CA 60.039 60.039 60.443 -0.404 RESID 90 (C): CB 31.778 31.778 29.311 2.467 RESID 90 (C): H 8.317 8.317 8.595 -0.278 RESID 91 (D): N 128.191 128.191 120.663 7.528 RESID 91 (D): HA 4.424 4.424 4.909 -0.485 RESID 91 (D): C 174.681 174.681 176.129 -1.448 RESID 91 (D): CA 56.060 56.060 54.512 1.548 RESID 91 (D): CB 40.807 40.807 41.418 -0.611 RESID 91 (D): H 8.561 8.561 9.152 -0.591 RESID 92 (I): N 122.766 122.766 119.137 3.629 RESID 92 (I): HA 3.879 3.879 4.361 -0.482 RESID 92 (I): C 176.680 176.680 177.033 -0.353 RESID 92 (I): CA 63.083 63.083 62.548 0.535 RESID 92 (I): CB 38.183 38.183 39.389 -1.206 RESID 92 (I): H 9.424 9.424 7.678 1.746 RESID 93 (C): N 117.960 117.960 115.546 2.414 RESID 93 (C): HA 4.622 4.622 4.557 0.065 RESID 93 (C): C 176.641 176.641 174.922 1.719 RESID 93 (C): CA 58.994 58.994 58.079 0.915 RESID 93 (C): CB 30.841 30.841 27.868 2.973 RESID 93 (C): H 8.272 8.272 8.217 0.055 RESID 94 (H): N 114.083 114.083 114.903 -0.820 RESID 94 (H): HA 4.642 4.642 4.223 0.419 RESID 94 (H): CA 56.845 56.845 57.047 -0.202 RESID 94 (H): CB 26.048 26.048 26.634 -0.586 RESID 94 (H): H 7.147 7.147 8.451 -1.304 RESID 95 (Y): N 122.437 122.437 121.535 0.902 RESID 95 (Y): HA 4.848 4.848 4.745 0.103 RESID 95 (Y): C 173.495 173.495 174.378 -0.883 RESID 95 (Y): CA 57.345 57.345 57.289 0.056 RESID 95 (Y): CB 39.716 39.716 37.880 1.837 RESID 95 (Y): H 8.587 8.587 7.628 0.959 RESID 96 (P): HA 4.568 4.568 4.433 0.135 RESID 96 (P): C 175.398 175.398 176.212 -0.814 RESID 96 (P): CA 62.599 62.599 63.664 -1.065 RESID 96 (P): CB 31.939 31.939 31.803 0.136 RESID 97 (I): N 123.907 123.907 123.850 0.057 RESID 97 (I): HA 4.004 4.004 4.143 -0.139 RESID 97 (I): C 175.667 175.667 175.630 0.037 RESID 97 (I): CA 60.285 60.285 60.286 -0.001 RESID 97 (I): CB 38.237 38.237 37.170 1.067 RESID 97 (I): H 8.293 8.293 8.286 0.007 RESID 98 (Q): N 127.110 127.110 127.261 -0.151 RESID 98 (Q): HA 4.474 4.474 4.612 -0.138 RESID 98 (Q): C 174.202 174.202 175.261 -1.059 RESID 98 (Q): CA 54.365 54.365 53.918 0.447 RESID 98 (Q): CB 30.049 30.049 29.375 0.674 RESID 98 (Q): H 8.797 8.797 8.228 0.569 RESID 99 (F): N 121.948 121.948 125.274 -3.326 RESID 99 (F): HA 4.537 4.537 4.302 0.235 RESID 99 (F): C 175.135 175.135 175.948 -0.813 RESID 99 (F): CA 57.737 57.737 59.069 -1.332 RESID 99 (F): CB 40.166 40.166 39.379 0.787 RESID 99 (F): H 8.324 8.324 8.516 -0.192 RESID 100 (K): N 122.365 122.365 120.563 1.802 RESID 100 (K): HA 4.317 4.317 4.515 -0.198 RESID 100 (K): C 175.645 175.645 176.284 -0.639 RESID 100 (K): CA 56.193 56.193 55.081 1.113 RESID 100 (K): CB 33.126 33.126 32.689 0.437 RESID 100 (K): H 8.327 8.327 8.188 0.139 N HA C CA CB H RESID 21 (N): -0.705 0.110 -0.442 -0.352 -0.263 0.246 RESID 22 (E): 0.640 0.014 -1.263 -0.134 0.515 -0.073 RESID 23 (E): 1.076 0.321 -0.838 -2.055 0.842 -0.335 RESID 24 (T): 5.993 0.138 -0.963 -0.453 0.614 0.484 RESID 25 (D): 0.419 0.083 0.732 -0.944 -0.675 0.662 RESID 26 (T): -3.597 -0.222 0.395 1.464 1.017 -0.073 RESID 27 (A): 0.696 0.245 1.356 -0.273 0.284 0.138 RESID 28 (T): -5.494 -0.149 0.939 -0.228 -0.174 0.413 RESID 29 (F): 0.145 -0.223 -0.365 -0.445 -1.578 -0.256 RESID 30 (N): 0.455 -0.199 -0.678 0.045 -0.151 -0.452 RESID 31 (D): 2.412 0.024 -0.281 -0.551 1.582 -0.240 RESID 32 (D): 1.191 -0.133 0.611 0.338 -0.522 0.586 RESID 33 (A): 1.878 -0.570 -0.575 -0.548 -0.500 0.811 RESID 34 (P): ----- 0.361 1.141 -2.111 0.532 ----- RESID 35 (S): -2.081 -0.364 1.577 1.261 -0.918 0.399 RESID 36 (G): 4.685 ----- 0.215 0.273 ----- 0.842 RESID 37 (A): 1.107 -0.157 0.276 0.022 0.607 -0.089 RESID 38 (T): -1.677 -0.035 -0.427 -1.058 2.075 0.357 RESID 39 (C): -1.451 -0.368 1.169 -0.931 3.802 -0.188 RESID 40 (R): -0.037 0.203 -1.081 -0.170 0.704 0.686 RESID 41 (I): 4.424 0.115 -0.645 0.154 -1.295 1.343 RESID 42 (C): 2.271 0.046 0.821 1.233 1.549 0.300 RESID 43 (R): -2.814 0.148 -0.731 0.730 -0.424 -0.272 RESID 44 (G): 3.773 ----- 0.856 -0.206 ----- 1.225 RESID 45 (E): -3.553 -0.111 1.268 -0.560 1.171 -0.100 RESID 46 (A): 0.707 0.204 0.296 0.230 0.455 0.566 RESID 47 (T): -0.172 0.150 1.667 -0.728 -0.206 0.122 RESID 48 (E): 1.754 -0.234 0.590 1.129 -0.508 0.305 RESID 49 (D): -3.847 0.012 -0.718 -0.564 -0.407 0.010 RESID 50 (N): 1.628 0.012 -2.111 -0.274 -0.816 -0.366 RESID 51 (P): ----- 0.172 0.860 -0.792 0.261 ----- RESID 52 (L): -2.344 -0.718 -0.561 -0.380 -0.595 -0.026 RESID 53 (F): 0.124 -0.136 1.142 -0.016 0.183 0.698 RESID 54 (H): 2.120 0.498 ----- -1.563 -0.855 0.644 RESID 55 (P): ----- -0.222 -2.003 -0.544 0.996 ----- RESID 56 (C): 6.315 0.020 -0.585 1.268 0.147 0.186 RESID 57 (K): 0.464 -0.102 1.022 0.254 1.024 0.185 RESID 58 (C): 7.416 -0.146 -0.342 5.116 3.645 0.492 RESID 59 (R): 1.900 0.681 1.806 -2.849 5.395 0.054 RESID 60 (G): 2.345 ----- 2.987 2.266 ----- 1.259 RESID 61 (S): ----- -0.079 1.346 0.209 0.090 ----- RESID 62 (I): 1.102 0.065 -1.036 1.283 0.794 -0.391 RESID 63 (K): -2.552 -0.642 -0.086 0.244 1.344 -0.797 RESID 64 (Y): -5.171 0.491 1.130 -1.550 3.090 0.632 RESID 65 (M): -2.310 0.880 1.437 0.480 1.212 0.833 RESID 66 (H): 1.926 0.164 ----- 1.335 1.659 0.212 RESID 67 (E): 1.599 -0.514 -0.192 -0.005 -0.182 0.767 RESID 68 (S): -2.842 -0.111 1.106 -0.196 -1.562 0.877 RESID 69 (C): 2.448 -0.199 -0.044 0.176 3.182 -1.524 RESID 70 (L): -0.398 0.230 0.210 0.091 -0.300 -0.293 RESID 71 (L): 0.472 -0.063 0.721 0.105 -0.872 0.329 RESID 72 (E): 2.044 -0.094 0.206 -0.056 -0.253 -0.068 RESID 73 (W): 0.351 -0.045 0.942 -0.634 -1.890 -0.161 RESID 74 (V): 3.546 -0.487 1.156 0.612 0.564 0.176 RESID 75 (A): -1.379 -0.153 1.239 0.105 -0.472 0.329 RESID 76 (S): 1.570 0.084 -1.241 -0.161 -0.356 -0.085 RESID 77 (K): 1.861 0.013 -0.365 -0.497 -0.045 -0.374 RESID 78 (N): 0.641 0.109 -0.027 -0.551 -0.052 0.131 RESID 79 (I): -0.891 -0.279 0.333 -0.099 -0.174 -0.721 RESID 80 (D): 0.641 -0.255 -0.075 0.539 -2.226 -0.254 RESID 81 (I): -2.733 0.104 0.084 -0.479 1.366 -0.628 RESID 82 (S): 2.929 -0.021 -0.728 0.437 0.075 0.194 RESID 83 (K): 1.031 0.104 -1.359 -0.044 0.883 -0.199 RESID 84 (P): ----- -0.232 1.045 -0.077 0.345 ----- RESID 85 (G): 3.729 ----- 0.207 0.931 ----- 0.703 RESID 86 (A): -0.034 -0.011 0.532 0.320 0.043 0.270 RESID 87 (D): -0.173 -0.019 0.603 -0.376 0.391 -0.170 RESID 88 (V): 2.049 0.096 -1.127 -1.685 1.479 0.566 RESID 89 (K): -2.357 -0.002 0.697 -0.378 -1.043 0.431 RESID 90 (C): 1.911 -0.614 1.872 -0.404 2.467 -0.278 RESID 91 (D): 7.528 -0.485 -1.448 1.548 -0.611 -0.591 RESID 92 (I): 3.629 -0.482 -0.353 0.535 -1.206 1.746 RESID 93 (C): 2.414 0.065 1.719 0.915 2.973 0.055 RESID 94 (H): -0.820 0.419 ----- -0.202 -0.586 -1.304 RESID 95 (Y): 0.902 0.103 -0.883 0.056 1.837 0.959 RESID 96 (P): ----- 0.135 -0.814 -1.065 0.136 ----- RESID 97 (I): 0.057 -0.139 0.037 -0.001 1.067 0.007 RESID 98 (Q): -0.151 -0.138 -1.059 0.447 0.674 0.569 RESID 99 (F): -3.326 0.235 -0.813 -1.332 0.787 -0.192 RESID 100 (K): 1.802 -0.198 -0.639 1.113 0.437 0.139 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 75 Average Difference: -0.665 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 85 Average Difference: 0.035 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 78 Average Difference: -0.153 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 81 Average Difference: 0.013 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 77 Average Difference: -0.424 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 75 Average Difference: -0.164 +/- 0.564 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 126.184 1.476 RESID 20 (A): HA 4.316 4.316 4.431 -0.115 RESID 20 (A): C 177.290 177.290 176.285 1.005 RESID 20 (A): CA 52.150 52.150 53.473 -1.323 RESID 20 (A): CB 19.264 19.264 17.255 2.009 RESID 20 (A): H 8.390 8.390 8.541 -0.151 RESID 21 (N): N 118.023 118.023 116.620 1.403 RESID 21 (N): HA 4.611 4.611 4.722 -0.111 RESID 21 (N): C 175.171 175.171 175.022 0.149 RESID 21 (N): CA 53.209 53.209 53.760 -0.551 RESID 21 (N): CB 38.804 38.804 39.984 -1.180 RESID 21 (N): H 8.393 8.393 8.180 0.213 RESID 22 (E): N 121.629 121.629 118.011 3.618 RESID 22 (E): HA 4.254 4.254 4.526 -0.272 RESID 22 (E): C 176.534 176.534 176.438 0.096 RESID 22 (E): CA 56.771 56.771 57.127 -0.356 RESID 22 (E): CB 30.126 30.126 31.197 -1.071 RESID 22 (E): H 8.446 8.446 8.100 0.346 RESID 23 (E): N 121.889 121.889 119.713 2.176 RESID 23 (E): HA 4.360 4.360 4.661 -0.301 RESID 23 (E): C 176.767 176.767 175.328 1.439 RESID 23 (E): CA 56.591 56.591 56.838 -0.247 RESID 23 (E): CB 30.158 30.158 30.716 -0.558 RESID 23 (E): H 8.448 8.448 8.413 0.035 RESID 24 (T): N 114.661 114.661 111.926 2.735 RESID 24 (T): HA 4.319 4.319 4.522 -0.203 RESID 24 (T): C 174.398 174.398 172.978 1.420 RESID 24 (T): CA 62.010 62.010 60.940 1.070 RESID 24 (T): CB 69.692 69.692 70.510 -0.818 RESID 24 (T): H 8.142 8.142 7.561 0.581 RESID 25 (D): N 122.994 122.994 120.886 2.108 RESID 25 (D): HA 4.674 4.674 4.830 -0.156 RESID 25 (D): C 176.497 176.497 175.570 0.927 RESID 25 (D): CA 54.449 54.449 54.366 0.083 RESID 25 (D): CB 41.153 41.153 41.982 -0.829 RESID 25 (D): H 8.444 8.444 8.525 -0.081 RESID 26 (T): N 114.547 114.547 119.435 -4.888 RESID 26 (T): HA 4.231 4.231 4.379 -0.148 RESID 26 (T): C 174.566 174.566 174.370 0.196 RESID 26 (T): CA 62.002 62.002 62.380 -0.378 RESID 26 (T): CB 69.434 69.434 68.792 0.642 RESID 26 (T): H 8.090 8.090 8.467 -0.377 RESID 27 (A): N 126.213 126.213 124.891 1.322 RESID 27 (A): HA 4.323 4.323 4.332 -0.009 RESID 27 (A): C 177.797 177.797 178.800 -1.003 RESID 27 (A): CA 52.670 52.670 53.002 -0.332 RESID 27 (A): CB 19.160 19.160 19.370 -0.210 RESID 27 (A): H 8.277 8.277 7.980 0.297 RESID 28 (T): N 112.647 112.647 114.583 -1.936 RESID 28 (T): HA 4.252 4.252 4.202 0.050 RESID 28 (T): C 174.285 174.285 175.279 -0.994 RESID 28 (T): CA 61.637 61.637 63.264 -1.627 RESID 28 (T): CB 69.801 69.801 68.951 0.850 RESID 28 (T): H 7.968 7.968 8.268 -0.300 RESID 29 (F): N 121.941 121.941 122.149 -0.208 RESID 29 (F): HA 4.596 4.596 4.502 0.094 RESID 29 (F): C 175.273 175.273 174.396 0.877 RESID 29 (F): CA 57.719 57.719 57.178 0.541 RESID 29 (F): CB 39.506 39.506 37.356 2.150 RESID 29 (F): H 8.170 8.170 8.200 -0.030 RESID 30 (N): N 120.233 120.233 118.184 2.049 RESID 30 (N): HA 4.648 4.648 4.691 -0.043 RESID 30 (N): C 174.482 174.482 174.662 -0.180 RESID 30 (N): CA 53.332 53.332 53.160 0.172 RESID 30 (N): CB 39.053 39.053 40.606 -1.553 RESID 30 (N): H 8.293 8.293 8.171 0.122 RESID 31 (D): N 121.229 121.229 120.285 0.944 RESID 31 (D): HA 4.623 4.623 4.827 -0.204 RESID 31 (D): C 175.789 175.789 173.815 1.974 RESID 31 (D): CA 54.089 54.089 54.056 0.033 RESID 31 (D): CB 41.187 41.187 43.706 -2.519 RESID 31 (D): H 8.321 8.321 7.646 0.675 RESID 32 (D): N 120.919 120.919 120.225 0.694 RESID 32 (D): HA 4.571 4.571 4.780 -0.209 RESID 32 (D): C 175.900 175.900 174.867 1.033 RESID 32 (D): CA 54.099 54.099 53.403 0.696 RESID 32 (D): CB 41.220 41.220 42.226 -1.006 RESID 32 (D): H 8.172 8.172 8.403 -0.231 RESID 33 (A): N 125.636 125.636 126.118 -0.482 RESID 33 (A): HA 4.312 4.312 4.799 -0.487 RESID 33 (A): C 175.273 175.273 175.623 -0.350 RESID 33 (A): CA 50.244 50.244 51.327 -1.083 RESID 33 (A): CB 17.832 17.832 19.434 -1.603 RESID 33 (A): H 8.305 8.305 8.306 -0.001 RESID 34 (P): HA 4.401 4.401 4.145 0.256 RESID 34 (P): C 177.252 177.252 176.811 0.441 RESID 34 (P): CA 62.260 62.260 63.816 -1.556 RESID 34 (P): CB 32.131 32.131 31.907 0.224 RESID 35 (S): N 116.284 116.284 111.467 4.817 RESID 35 (S): HA 4.182 4.182 4.257 -0.075 RESID 35 (S): C 175.934 175.934 174.143 1.791 RESID 35 (S): CA 59.585 59.585 58.035 1.550 RESID 35 (S): CB 62.799 62.799 62.891 -0.091 RESID 35 (S): H 8.452 8.452 8.026 0.426 RESID 36 (G): N 113.257 113.257 106.984 6.273 RESID 36 (G): C 173.991 173.991 173.419 0.572 RESID 36 (G): CA 44.949 44.949 44.810 0.139 RESID 36 (G): H 8.801 8.801 7.784 1.017 RESID 37 (A): N 122.946 122.946 122.314 0.632 RESID 37 (A): HA 4.159 4.159 4.513 -0.354 RESID 37 (A): C 176.558 176.558 176.101 0.457 RESID 37 (A): CA 52.459 52.459 51.847 0.612 RESID 37 (A): CB 19.578 19.578 19.397 0.181 RESID 37 (A): H 7.470 7.470 7.841 -0.371 RESID 38 (T): N 108.158 108.158 108.743 -0.585 RESID 38 (T): HA 4.553 4.553 4.732 -0.179 RESID 38 (T): C 172.739 172.739 173.367 -0.628 RESID 38 (T): CA 58.579 58.579 59.770 -1.191 RESID 38 (T): CB 73.418 73.418 71.292 2.126 RESID 38 (T): H 8.120 8.120 7.868 0.252 RESID 39 (C): N 121.920 121.920 122.565 -0.645 RESID 39 (C): HA 3.854 3.854 4.253 -0.399 RESID 39 (C): C 177.830 177.830 176.673 1.157 RESID 39 (C): CA 57.700 57.700 58.869 -1.169 RESID 39 (C): CB 31.651 31.651 29.181 2.470 RESID 39 (C): H 8.402 8.402 8.466 -0.064 RESID 40 (R): N 128.436 128.436 128.603 -0.167 RESID 40 (R): HA 4.279 4.279 4.131 0.148 RESID 40 (R): C 175.168 175.168 176.643 -1.475 RESID 40 (R): CA 57.889 57.889 58.198 -0.309 RESID 40 (R): CB 30.305 30.305 29.885 0.420 RESID 40 (R): H 9.295 9.295 8.544 0.751 RESID 41 (I): N 122.242 122.242 116.871 5.371 RESID 41 (I): HA 4.136 4.136 4.151 -0.015 RESID 41 (I): C 176.481 176.481 176.127 0.354 RESID 41 (I): CA 63.060 63.060 62.868 0.192 RESID 41 (I): CB 38.254 38.254 39.507 -1.253 RESID 41 (I): H 8.815 8.815 7.493 1.322 RESID 42 (C): N 117.531 117.531 113.800 3.731 RESID 42 (C): HA 4.935 4.935 4.888 0.047 RESID 42 (C): C 176.274 176.274 174.884 1.390 RESID 42 (C): CA 58.852 58.852 57.030 1.822 RESID 42 (C): CB 31.660 31.660 28.302 3.358 RESID 42 (C): H 8.106 8.106 7.653 0.453 RESID 43 (R): N 117.857 117.857 118.559 -0.702 RESID 43 (R): HA 4.221 4.221 4.070 0.151 RESID 43 (R): C 174.812 174.812 176.683 -1.871 RESID 43 (R): CA 57.538 57.538 56.697 0.841 RESID 43 (R): CB 26.652 26.652 27.578 -0.926 RESID 43 (R): H 8.136 8.136 8.226 -0.090 RESID 44 (G): N 109.745 109.745 107.060 2.685 RESID 44 (G): C 173.989 173.989 173.449 0.540 RESID 44 (G): CA 43.553 43.553 44.519 -0.966 RESID 44 (G): H 9.141 9.141 7.914 1.227 RESID 45 (E): N 118.809 118.809 121.154 -2.345 RESID 45 (E): HA 4.589 4.589 4.710 -0.121 RESID 45 (E): C 178.579 178.579 177.406 1.173 RESID 45 (E): CA 55.749 55.749 55.711 0.038 RESID 45 (E): CB 31.996 31.996 31.294 0.702 RESID 45 (E): H 8.590 8.590 8.599 -0.009 RESID 46 (A): N 124.112 124.112 125.223 -1.111 RESID 46 (A): HA 4.531 4.531 4.537 -0.005 RESID 46 (A): C 177.412 177.412 177.675 -0.263 RESID 46 (A): CA 53.084 53.084 52.619 0.465 RESID 46 (A): CB 20.001 20.001 18.927 1.074 RESID 46 (A): H 9.026 9.026 8.541 0.485 RESID 47 (T): N 111.787 111.787 118.100 -6.313 RESID 47 (T): HA 4.680 4.680 4.430 0.250 RESID 47 (T): C 176.338 176.338 175.462 0.876 RESID 47 (T): CA 59.810 59.810 61.932 -2.122 RESID 47 (T): CB 71.694 71.694 69.865 1.829 RESID 47 (T): H 7.804 7.804 8.176 -0.372 RESID 48 (E): N 121.604 121.604 117.682 3.922 RESID 48 (E): HA 3.926 3.926 4.534 -0.608 RESID 48 (E): C 177.281 177.281 175.677 1.604 RESID 48 (E): CA 59.692 59.692 57.033 2.659 RESID 48 (E): CB 29.355 29.355 30.887 -1.532 RESID 48 (E): H 9.009 9.009 8.706 0.303 RESID 49 (D): N 113.640 113.640 119.496 -5.856 RESID 49 (D): HA 4.649 4.649 4.824 -0.175 RESID 49 (D): C 174.999 174.999 175.536 -0.537 RESID 49 (D): CA 53.704 53.704 54.820 -1.116 RESID 49 (D): CB 41.168 41.168 43.313 -2.146 RESID 49 (D): H 8.075 8.075 7.840 0.235 RESID 50 (N): N 119.280 119.280 118.472 0.808 RESID 50 (N): HA 5.226 5.226 5.273 -0.047 RESID 50 (N): C 171.070 171.070 173.191 -2.121 RESID 50 (N): CA 50.175 50.175 50.601 -0.426 RESID 50 (N): CB 38.211 38.211 39.612 -1.401 RESID 50 (N): H 7.641 7.641 8.154 -0.513 RESID 51 (P): HA 4.598 4.598 4.451 0.147 RESID 51 (P): C 176.849 176.849 175.817 1.032 RESID 51 (P): CA 62.527 62.527 63.291 -0.764 RESID 51 (P): CB 32.930 32.930 32.608 0.323 RESID 52 (L): N 116.653 116.653 119.602 -2.949 RESID 52 (L): HA 4.583 4.583 5.174 -0.591 RESID 52 (L): C 176.268 176.268 177.208 -0.940 RESID 52 (L): CA 53.319 53.319 53.956 -0.637 RESID 52 (L): CB 43.616 43.616 44.282 -0.666 RESID 52 (L): H 8.229 8.229 8.347 -0.118 RESID 53 (F): N 120.436 120.436 119.932 0.504 RESID 53 (F): HA 5.033 5.033 5.184 -0.151 RESID 53 (F): C 174.355 174.355 172.702 1.653 RESID 53 (F): CA 56.115 56.115 56.233 -0.118 RESID 53 (F): CB 41.775 41.775 41.318 0.457 RESID 53 (F): H 8.923 8.923 7.888 1.035 RESID 54 (H): N 117.573 117.573 115.965 1.608 RESID 54 (H): HA 5.625 5.625 5.002 0.623 RESID 54 (H): CA 50.628 50.628 52.300 -1.671 RESID 54 (H): CB 29.486 29.486 30.387 -0.901 RESID 54 (H): H 9.032 9.032 8.418 0.614 RESID 55 (P): HA 4.594 4.594 4.684 -0.090 RESID 55 (P): C 174.796 174.796 175.783 -0.987 RESID 55 (P): CA 63.614 63.614 63.543 0.071 RESID 55 (P): CB 33.489 33.489 32.741 0.748 RESID 56 (C): N 119.946 119.946 114.059 5.887 RESID 56 (C): HA 5.086 5.086 4.947 0.139 RESID 56 (C): C 173.692 173.692 174.104 -0.412 RESID 56 (C): CA 57.675 57.675 56.958 0.717 RESID 56 (C): CB 31.064 31.064 30.833 0.231 RESID 56 (C): H 8.001 8.001 7.639 0.362 RESID 57 (K): N 120.022 120.022 120.977 -0.955 RESID 57 (K): HA 4.421 4.421 4.359 0.062 RESID 57 (K): C 177.379 177.379 176.368 1.011 RESID 57 (K): CA 54.715 54.715 57.219 -2.504 RESID 57 (K): CB 32.032 32.032 30.798 1.234 RESID 57 (K): H 8.129 8.129 8.858 -0.729 RESID 58 (C): N 125.382 125.382 117.498 7.884 RESID 58 (C): HA 3.975 3.975 4.316 -0.341 RESID 58 (C): C 174.748 174.748 175.252 -0.504 RESID 58 (C): CA 64.683 64.683 59.157 5.526 RESID 58 (C): CB 30.719 30.719 26.776 3.943 RESID 58 (C): H 8.527 8.527 8.202 0.325 RESID 59 (R): N 118.835 118.835 119.845 -1.010 RESID 59 (R): HA 4.397 4.397 3.809 0.588 RESID 59 (R): C 176.564 176.564 175.387 1.177 RESID 59 (R): CA 54.013 54.013 57.358 -3.345 RESID 59 (R): CB 33.554 33.554 29.253 4.301 RESID 59 (R): H 8.180 8.180 8.227 -0.047 RESID 60 (G): N 108.153 108.153 110.716 -2.563 RESID 60 (G): C 176.734 176.734 174.141 2.593 RESID 60 (G): CA 46.212 46.212 44.691 1.521 RESID 60 (G): H 8.617 8.617 7.664 0.953 RESID 61 (S): HA 4.324 4.324 4.401 -0.077 RESID 61 (S): C 176.156 176.156 174.348 1.808 RESID 61 (S): CA 60.664 60.664 60.442 0.222 RESID 61 (S): CB 62.866 62.866 63.109 -0.243 RESID 62 (I): N 114.512 114.512 111.592 2.920 RESID 62 (I): HA 4.530 4.530 4.436 0.094 RESID 62 (I): C 173.973 173.973 175.645 -1.672 RESID 62 (I): CA 60.596 60.596 59.274 1.322 RESID 62 (I): CB 37.616 37.616 37.124 0.492 RESID 62 (I): H 7.270 7.270 7.469 -0.199 RESID 63 (K): N 119.938 119.938 122.484 -2.546 RESID 63 (K): HA 3.497 3.497 4.047 -0.550 RESID 63 (K): C 175.475 175.475 175.839 -0.364 RESID 63 (K): CA 57.972 57.972 58.386 -0.414 RESID 63 (K): CB 34.642 34.642 32.602 2.040 RESID 63 (K): H 6.897 6.897 7.824 -0.927 RESID 64 (Y): N 113.838 113.838 118.667 -4.829 RESID 64 (Y): HA 5.445 5.445 4.884 0.561 RESID 64 (Y): C 176.068 176.068 174.966 1.102 RESID 64 (Y): CA 57.164 57.164 58.752 -1.588 RESID 64 (Y): CB 42.188 42.188 39.423 2.765 RESID 64 (Y): H 8.300 8.300 7.595 0.705 RESID 65 (M): N 115.571 115.571 116.668 -1.097 RESID 65 (M): HA 5.389 5.389 4.531 0.858 RESID 65 (M): C 175.847 175.847 174.744 1.103 RESID 65 (M): CA 54.978 54.978 54.525 0.453 RESID 65 (M): CB 38.759 38.759 37.495 1.264 RESID 65 (M): H 9.058 9.058 8.132 0.926 RESID 66 (H): N 122.384 122.384 121.621 0.763 RESID 66 (H): HA 5.197 5.197 4.786 0.411 RESID 66 (H): CA 57.260 57.260 56.689 0.571 RESID 66 (H): CB 32.631 32.631 31.023 1.608 RESID 66 (H): H 8.815 8.815 8.490 0.325 RESID 67 (E): N 124.765 124.765 124.690 0.075 RESID 67 (E): HA 3.835 3.835 4.350 -0.515 RESID 67 (E): C 178.256 178.256 178.354 -0.098 RESID 67 (E): CA 60.618 60.618 60.271 0.347 RESID 67 (E): CB 29.700 29.700 29.831 -0.131 RESID 67 (E): H 9.641 9.641 9.049 0.592 RESID 68 (S): N 113.370 113.370 115.193 -1.823 RESID 68 (S): HA 4.152 4.152 4.424 -0.272 RESID 68 (S): C 178.002 178.002 176.698 1.304 RESID 68 (S): CA 61.362 61.362 61.841 -0.479 RESID 68 (S): CB 61.452 61.452 63.044 -1.592 RESID 68 (S): H 8.955 8.955 8.621 0.334 RESID 69 (C): N 122.727 122.727 120.690 2.037 RESID 69 (C): HA 4.160 4.160 4.591 -0.431 RESID 69 (C): C 177.115 177.115 176.799 0.316 RESID 69 (C): CA 63.019 63.019 62.284 0.735 RESID 69 (C): CB 29.086 29.086 26.323 2.763 RESID 69 (C): H 6.920 6.920 8.131 -1.211 RESID 70 (L): N 122.241 122.241 122.832 -0.591 RESID 70 (L): HA 4.347 4.347 4.199 0.148 RESID 70 (L): C 178.544 178.544 178.303 0.241 RESID 70 (L): CA 58.577 58.577 58.412 0.165 RESID 70 (L): CB 41.451 41.451 41.891 -0.440 RESID 70 (L): H 8.262 8.262 8.815 -0.553 RESID 71 (L): N 119.025 119.025 117.121 1.904 RESID 71 (L): HA 4.122 4.122 4.143 -0.021 RESID 71 (L): C 180.508 180.508 178.925 1.583 RESID 71 (L): CA 58.220 58.220 58.077 0.143 RESID 71 (L): CB 40.824 40.824 41.774 -0.950 RESID 71 (L): H 8.462 8.462 7.819 0.643 RESID 72 (E): N 120.884 120.884 118.860 2.024 RESID 72 (E): HA 4.173 4.173 4.229 -0.056 RESID 72 (E): C 179.009 179.009 178.566 0.443 RESID 72 (E): CA 59.167 59.167 58.277 0.890 RESID 72 (E): CB 29.528 29.528 29.305 0.223 RESID 72 (E): H 8.180 8.180 7.511 0.669 RESID 73 (W): N 123.815 123.815 124.039 -0.224 RESID 73 (W): HA 4.375 4.375 4.424 -0.049 RESID 73 (W): C 179.478 179.478 178.652 0.826 RESID 73 (W): CA 61.361 61.361 62.193 -0.832 RESID 73 (W): CB 27.913 27.913 29.937 -2.024 RESID 73 (W): H 8.402 8.402 8.628 -0.226 RESID 74 (V): N 119.873 119.873 115.701 4.172 RESID 74 (V): HA 3.060 3.060 3.639 -0.579 RESID 74 (V): C 178.383 178.383 177.659 0.724 RESID 74 (V): CA 66.676 66.676 65.932 0.744 RESID 74 (V): CB 31.652 31.652 31.192 0.460 RESID 74 (V): H 8.941 8.941 8.606 0.335 RESID 75 (A): N 121.564 121.564 121.266 0.298 RESID 75 (A): HA 4.236 4.236 4.292 -0.056 RESID 75 (A): C 181.503 181.503 178.553 2.950 RESID 75 (A): CA 54.882 54.882 53.989 0.893 RESID 75 (A): CB 17.722 17.722 18.398 -0.676 RESID 75 (A): H 7.948 7.948 7.804 0.144 RESID 76 (S): N 115.689 115.689 113.291 2.398 RESID 76 (S): HA 4.300 4.300 4.424 -0.124 RESID 76 (S): C 174.997 174.997 174.997 0.000 RESID 76 (S): CA 60.689 60.689 60.088 0.601 RESID 76 (S): CB 62.845 62.845 63.046 -0.201 RESID 76 (S): H 8.033 8.033 7.640 0.393 RESID 77 (K): N 120.718 120.718 119.832 0.886 RESID 77 (K): HA 4.196 4.196 4.322 -0.126 RESID 77 (K): C 175.996 175.996 176.098 -0.102 RESID 77 (K): CA 55.087 55.087 55.225 -0.138 RESID 77 (K): CB 31.598 31.598 32.148 -0.550 RESID 77 (K): H 7.275 7.275 7.317 -0.042 RESID 78 (N): N 115.506 115.506 118.052 -2.546 RESID 78 (N): HA 4.347 4.347 4.290 0.057 RESID 78 (N): C 174.093 174.093 173.840 0.253 RESID 78 (N): CA 54.062 54.062 54.244 -0.182 RESID 78 (N): CB 37.094 37.094 37.321 -0.227 RESID 78 (N): H 8.044 8.044 8.184 -0.140 RESID 79 (I): N 118.216 118.216 118.641 -0.425 RESID 79 (I): HA 4.032 4.032 4.253 -0.221 RESID 79 (I): C 174.860 174.860 174.935 -0.075 RESID 79 (I): CA 60.386 60.386 60.238 0.148 RESID 79 (I): CB 39.354 39.354 39.704 -0.350 RESID 79 (I): H 7.235 7.235 7.754 -0.519 RESID 80 (D): N 125.623 125.623 127.844 -2.221 RESID 80 (D): HA 4.661 4.661 4.732 -0.071 RESID 80 (D): C 176.862 176.862 177.624 -0.762 RESID 80 (D): CA 52.630 52.630 53.058 -0.428 RESID 80 (D): CB 40.613 40.613 40.780 -0.167 RESID 80 (D): H 8.397 8.397 8.537 -0.140 RESID 81 (I): N 120.855 120.855 123.019 -2.164 RESID 81 (I): HA 4.086 4.086 4.016 0.070 RESID 81 (I): C 175.942 175.942 176.331 -0.389 RESID 81 (I): CA 61.676 61.676 62.846 -1.170 RESID 81 (I): CB 38.026 38.026 37.616 0.410 RESID 81 (I): H 8.107 8.107 8.425 -0.318 RESID 82 (S): N 117.630 117.630 114.817 2.813 RESID 82 (S): HA 4.296 4.296 4.388 -0.092 RESID 82 (S): C 174.374 174.374 174.927 -0.553 RESID 82 (S): CA 59.630 59.630 59.318 0.312 RESID 82 (S): CB 63.682 63.682 63.883 -0.201 RESID 82 (S): H 8.487 8.487 8.333 0.154 RESID 83 (K): N 123.270 123.270 122.477 0.793 RESID 83 (K): HA 4.642 4.642 4.655 -0.013 RESID 83 (K): C 174.067 174.067 175.649 -1.582 RESID 83 (K): CA 53.418 53.418 53.406 0.012 RESID 83 (K): CB 32.686 32.686 31.885 0.801 RESID 83 (K): H 7.303 7.303 7.502 -0.199 RESID 84 (P): HA 4.364 4.364 4.585 -0.221 RESID 84 (P): C 177.882 177.882 177.364 0.518 RESID 84 (P): CA 63.404 63.404 63.823 -0.419 RESID 84 (P): CB 31.851 31.851 31.719 0.132 RESID 85 (G): N 110.824 110.824 107.042 3.782 RESID 85 (G): C 174.369 174.369 174.205 0.164 RESID 85 (G): CA 45.423 45.423 44.340 1.083 RESID 85 (G): H 8.734 8.734 8.180 0.554 RESID 86 (A): N 123.451 123.451 123.583 -0.132 RESID 86 (A): HA 4.196 4.196 4.280 -0.084 RESID 86 (A): C 176.903 176.903 176.170 0.733 RESID 86 (A): CA 52.738 52.738 52.337 0.400 RESID 86 (A): CB 19.474 19.474 19.693 -0.219 RESID 86 (A): H 7.758 7.758 7.632 0.126 RESID 87 (D): N 121.067 121.067 119.939 1.128 RESID 87 (D): HA 4.673 4.673 4.728 -0.055 RESID 87 (D): C 175.099 175.099 174.815 0.284 RESID 87 (D): CA 53.589 53.589 54.040 -0.451 RESID 87 (D): CB 41.569 41.569 40.660 0.909 RESID 87 (D): H 8.337 8.337 8.455 -0.118 RESID 88 (V): N 122.712 122.712 123.238 -0.526 RESID 88 (V): HA 4.143 4.143 3.916 0.227 RESID 88 (V): C 174.514 174.514 174.593 -0.079 RESID 88 (V): CA 61.651 61.651 63.407 -1.756 RESID 88 (V): CB 32.922 32.922 30.377 2.545 RESID 88 (V): H 8.540 8.540 8.339 0.201 RESID 89 (K): N 125.461 125.461 124.328 1.133 RESID 89 (K): HA 4.776 4.776 4.737 0.039 RESID 89 (K): C 175.938 175.938 175.253 0.685 RESID 89 (K): CA 54.478 54.478 54.169 0.309 RESID 89 (K): CB 34.941 34.941 36.086 -1.145 RESID 89 (K): H 8.462 8.462 7.859 0.603 RESID 90 (C): N 124.380 124.380 122.321 2.059 RESID 90 (C): HA 4.183 4.183 4.719 -0.536 RESID 90 (C): C 177.351 177.351 175.296 2.055 RESID 90 (C): CA 60.039 60.039 60.072 -0.033 RESID 90 (C): CB 31.778 31.778 29.578 2.200 RESID 90 (C): H 8.317 8.317 8.438 -0.121 RESID 91 (D): N 128.191 128.191 122.588 5.603 RESID 91 (D): HA 4.424 4.424 4.973 -0.549 RESID 91 (D): C 174.681 174.681 175.917 -1.236 RESID 91 (D): CA 56.060 56.060 55.401 0.659 RESID 91 (D): CB 40.807 40.807 41.130 -0.323 RESID 91 (D): H 8.561 8.561 9.047 -0.486 RESID 92 (I): N 122.766 122.766 120.465 2.301 RESID 92 (I): HA 3.879 3.879 4.283 -0.404 RESID 92 (I): C 176.680 176.680 177.122 -0.442 RESID 92 (I): CA 63.083 63.083 62.971 0.112 RESID 92 (I): CB 38.183 38.183 39.627 -1.444 RESID 92 (I): H 9.424 9.424 8.022 1.402 RESID 93 (C): N 117.960 117.960 116.961 0.999 RESID 93 (C): HA 4.622 4.622 4.586 0.036 RESID 93 (C): C 176.641 176.641 175.239 1.402 RESID 93 (C): CA 58.994 58.994 56.847 2.147 RESID 93 (C): CB 30.841 30.841 28.092 2.749 RESID 93 (C): H 8.272 8.272 8.014 0.258 RESID 94 (H): N 114.083 114.083 117.843 -3.760 RESID 94 (H): HA 4.642 4.642 4.337 0.305 RESID 94 (H): CA 56.845 56.845 57.274 -0.429 RESID 94 (H): CB 26.048 26.048 28.536 -2.488 RESID 94 (H): H 7.147 7.147 8.535 -1.388 RESID 95 (Y): N 122.437 122.437 118.905 3.532 RESID 95 (Y): HA 4.848 4.848 4.696 0.152 RESID 95 (Y): C 173.495 173.495 174.265 -0.770 RESID 95 (Y): CA 57.345 57.345 55.483 1.862 RESID 95 (Y): CB 39.716 39.716 37.930 1.786 RESID 95 (Y): H 8.587 8.587 7.410 1.177 RESID 96 (P): HA 4.568 4.568 4.241 0.327 RESID 96 (P): C 175.398 175.398 175.755 -0.357 RESID 96 (P): CA 62.599 62.599 63.724 -1.125 RESID 96 (P): CB 31.939 31.939 31.841 0.098 RESID 97 (I): N 123.907 123.907 122.336 1.571 RESID 97 (I): HA 4.004 4.004 4.567 -0.563 RESID 97 (I): C 175.667 175.667 175.292 0.375 RESID 97 (I): CA 60.285 60.285 59.412 0.873 RESID 97 (I): CB 38.237 38.237 38.637 -0.400 RESID 97 (I): H 8.293 8.293 8.224 0.069 RESID 98 (Q): N 127.110 127.110 126.021 1.089 RESID 98 (Q): HA 4.474 4.474 4.522 -0.048 RESID 98 (Q): C 174.202 174.202 174.892 -0.690 RESID 98 (Q): CA 54.365 54.365 53.814 0.551 RESID 98 (Q): CB 30.049 30.049 30.476 -0.427 RESID 98 (Q): H 8.797 8.797 8.132 0.665 RESID 99 (F): N 121.948 121.948 122.976 -1.028 RESID 99 (F): HA 4.537 4.537 4.413 0.124 RESID 99 (F): C 175.135 175.135 175.517 -0.382 RESID 99 (F): CA 57.737 57.737 58.878 -1.141 RESID 99 (F): CB 40.166 40.166 39.495 0.671 RESID 99 (F): H 8.324 8.324 8.380 -0.056 RESID 100 (K): N 122.365 122.365 120.340 2.025 RESID 100 (K): HA 4.317 4.317 4.326 -0.009 RESID 100 (K): C 175.645 175.645 174.987 0.658 RESID 100 (K): CA 56.193 56.193 54.956 1.236 RESID 100 (K): CB 33.126 33.126 33.990 -0.864 RESID 100 (K): H 8.327 8.327 8.173 0.154 N HA C CA CB H RESID 21 (N): 1.403 -0.111 0.149 -0.551 -1.180 0.213 RESID 22 (E): 3.618 -0.272 0.096 -0.356 -1.071 0.346 RESID 23 (E): 2.176 -0.301 1.439 -0.247 -0.558 0.035 RESID 24 (T): 2.735 -0.203 1.420 1.070 -0.818 0.581 RESID 25 (D): 2.108 -0.156 0.927 0.083 -0.829 -0.081 RESID 26 (T): -4.888 -0.148 0.196 -0.378 0.642 -0.377 RESID 27 (A): 1.322 -0.009 -1.003 -0.332 -0.210 0.297 RESID 28 (T): -1.936 0.050 -0.994 -1.627 0.850 -0.300 RESID 29 (F): -0.208 0.094 0.877 0.541 2.150 -0.030 RESID 30 (N): 2.049 -0.043 -0.180 0.172 -1.553 0.122 RESID 31 (D): 0.944 -0.204 1.974 0.033 -2.519 0.675 RESID 32 (D): 0.694 -0.209 1.033 0.696 -1.006 -0.231 RESID 33 (A): -0.482 -0.487 -0.350 -1.083 -1.603 -0.001 RESID 34 (P): ----- 0.256 0.441 -1.556 0.224 ----- RESID 35 (S): 4.817 -0.075 1.791 1.550 -0.091 0.426 RESID 36 (G): 6.273 ----- 0.572 0.139 ----- 1.017 RESID 37 (A): 0.632 -0.354 0.457 0.612 0.181 -0.371 RESID 38 (T): -0.585 -0.179 -0.628 -1.191 2.126 0.252 RESID 39 (C): -0.645 -0.399 1.157 -1.169 2.470 -0.064 RESID 40 (R): -0.167 0.148 -1.475 -0.309 0.420 0.751 RESID 41 (I): 5.371 -0.015 0.354 0.192 -1.253 1.322 RESID 42 (C): 3.731 0.047 1.390 1.822 3.358 0.453 RESID 43 (R): -0.702 0.151 -1.871 0.841 -0.926 -0.090 RESID 44 (G): 2.685 ----- 0.540 -0.966 ----- 1.227 RESID 45 (E): -2.345 -0.121 1.173 0.038 0.702 -0.009 RESID 46 (A): -1.111 -0.005 -0.263 0.465 1.074 0.485 RESID 47 (T): -6.313 0.250 0.876 -2.122 1.829 -0.372 RESID 48 (E): 3.922 -0.608 1.604 2.659 -1.532 0.303 RESID 49 (D): -5.856 -0.175 -0.537 -1.116 -2.146 0.235 RESID 50 (N): 0.808 -0.047 -2.121 -0.426 -1.401 -0.513 RESID 51 (P): ----- 0.147 1.032 -0.764 0.323 ----- RESID 52 (L): -2.949 -0.591 -0.940 -0.637 -0.666 -0.118 RESID 53 (F): 0.504 -0.151 1.653 -0.118 0.457 1.035 RESID 54 (H): 1.608 0.623 ----- -1.671 -0.901 0.614 RESID 55 (P): ----- -0.090 -0.987 0.071 0.748 ----- RESID 56 (C): 5.887 0.139 -0.412 0.717 0.231 0.362 RESID 57 (K): -0.955 0.062 1.011 -2.504 1.234 -0.729 RESID 58 (C): 7.884 -0.341 -0.504 5.526 3.943 0.325 RESID 59 (R): -1.010 0.588 1.177 -3.345 4.301 -0.047 RESID 60 (G): -2.563 ----- 2.593 1.521 ----- 0.953 RESID 61 (S): ----- -0.077 1.808 0.222 -0.243 ----- RESID 62 (I): 2.920 0.094 -1.672 1.322 0.492 -0.199 RESID 63 (K): -2.546 -0.550 -0.364 -0.414 2.040 -0.927 RESID 64 (Y): -4.829 0.561 1.102 -1.588 2.765 0.705 RESID 65 (M): -1.097 0.858 1.103 0.453 1.264 0.926 RESID 66 (H): 0.763 0.411 ----- 0.571 1.608 0.325 RESID 67 (E): 0.075 -0.515 -0.098 0.347 -0.131 0.592 RESID 68 (S): -1.823 -0.272 1.304 -0.479 -1.592 0.334 RESID 69 (C): 2.037 -0.431 0.316 0.735 2.763 -1.211 RESID 70 (L): -0.591 0.148 0.241 0.165 -0.440 -0.553 RESID 71 (L): 1.904 -0.021 1.583 0.143 -0.950 0.643 RESID 72 (E): 2.024 -0.056 0.443 0.890 0.223 0.669 RESID 73 (W): -0.224 -0.049 0.826 -0.832 -2.024 -0.226 RESID 74 (V): 4.172 -0.579 0.724 0.744 0.460 0.335 RESID 75 (A): 0.298 -0.056 2.950 0.893 -0.676 0.144 RESID 76 (S): 2.398 -0.124 0.000 0.601 -0.201 0.393 RESID 77 (K): 0.886 -0.126 -0.102 -0.138 -0.550 -0.042 RESID 78 (N): -2.546 0.057 0.253 -0.182 -0.227 -0.140 RESID 79 (I): -0.425 -0.221 -0.075 0.148 -0.350 -0.519 RESID 80 (D): -2.221 -0.071 -0.762 -0.428 -0.167 -0.140 RESID 81 (I): -2.164 0.070 -0.389 -1.170 0.410 -0.318 RESID 82 (S): 2.813 -0.092 -0.553 0.312 -0.201 0.154 RESID 83 (K): 0.793 -0.013 -1.582 0.012 0.801 -0.199 RESID 84 (P): ----- -0.221 0.518 -0.419 0.132 ----- RESID 85 (G): 3.782 ----- 0.164 1.083 ----- 0.554 RESID 86 (A): -0.132 -0.084 0.733 0.400 -0.219 0.126 RESID 87 (D): 1.128 -0.055 0.284 -0.451 0.909 -0.118 RESID 88 (V): -0.526 0.227 -0.079 -1.756 2.545 0.201 RESID 89 (K): 1.133 0.039 0.685 0.309 -1.145 0.603 RESID 90 (C): 2.059 -0.536 2.055 -0.033 2.200 -0.121 RESID 91 (D): 5.603 -0.549 -1.236 0.659 -0.323 -0.486 RESID 92 (I): 2.301 -0.404 -0.442 0.112 -1.444 1.402 RESID 93 (C): 0.999 0.036 1.402 2.147 2.749 0.258 RESID 94 (H): -3.760 0.305 ----- -0.429 -2.488 -1.388 RESID 95 (Y): 3.532 0.152 -0.770 1.862 1.786 1.177 RESID 96 (P): ----- 0.327 -0.357 -1.125 0.098 ----- RESID 97 (I): 1.571 -0.563 0.375 0.873 -0.400 0.069 RESID 98 (Q): 1.089 -0.048 -0.690 0.551 -0.427 0.665 RESID 99 (F): -1.028 0.124 -0.382 -1.141 0.671 -0.056 RESID 100 (K): 2.025 -0.009 0.658 1.236 -0.864 0.154 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 75 Average Difference: -0.698 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 85 Average Difference: 0.057 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 78 Average Difference: -0.316 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 81 Average Difference: -0.014 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 77 Average Difference: -0.232 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 75 Average Difference: -0.164 +/- 0.543 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 125.620 2.040 RESID 20 (A): HA 4.316 4.316 4.727 -0.411 RESID 20 (A): C 177.290 177.290 175.494 1.796 RESID 20 (A): CA 52.150 52.150 51.783 0.367 RESID 20 (A): CB 19.264 19.264 20.853 -1.589 RESID 20 (A): H 8.390 8.390 8.492 -0.102 RESID 21 (N): N 118.023 118.023 118.523 -0.500 RESID 21 (N): HA 4.611 4.611 4.871 -0.260 RESID 21 (N): C 175.171 175.171 174.140 1.031 RESID 21 (N): CA 53.209 53.209 53.053 0.156 RESID 21 (N): CB 38.804 38.804 39.535 -0.731 RESID 21 (N): H 8.393 8.393 8.464 -0.071 RESID 22 (E): N 121.629 121.629 121.059 0.570 RESID 22 (E): HA 4.254 4.254 4.580 -0.326 RESID 22 (E): C 176.534 176.534 175.097 1.437 RESID 22 (E): CA 56.771 56.771 56.593 0.178 RESID 22 (E): CB 30.126 30.126 31.805 -1.679 RESID 22 (E): H 8.446 8.446 8.381 0.065 RESID 23 (E): N 121.889 121.889 120.956 0.933 RESID 23 (E): HA 4.360 4.360 4.387 -0.027 RESID 23 (E): C 176.767 176.767 176.841 -0.074 RESID 23 (E): CA 56.591 56.591 57.349 -0.758 RESID 23 (E): CB 30.158 30.158 30.604 -0.446 RESID 23 (E): H 8.448 8.448 8.965 -0.517 RESID 24 (T): N 114.661 114.661 114.458 0.203 RESID 24 (T): HA 4.319 4.319 4.195 0.124 RESID 24 (T): C 174.398 174.398 174.908 -0.510 RESID 24 (T): CA 62.010 62.010 63.270 -1.260 RESID 24 (T): CB 69.692 69.692 68.849 0.843 RESID 24 (T): H 8.142 8.142 7.930 0.212 RESID 25 (D): N 122.994 122.994 122.097 0.897 RESID 25 (D): HA 4.674 4.674 4.577 0.097 RESID 25 (D): C 176.497 176.497 176.418 0.079 RESID 25 (D): CA 54.449 54.449 55.028 -0.578 RESID 25 (D): CB 41.153 41.153 41.521 -0.368 RESID 25 (D): H 8.444 8.444 7.980 0.464 RESID 26 (T): N 114.547 114.547 115.597 -1.050 RESID 26 (T): HA 4.231 4.231 4.415 -0.184 RESID 26 (T): C 174.566 174.566 173.428 1.138 RESID 26 (T): CA 62.002 62.002 62.052 -0.050 RESID 26 (T): CB 69.434 69.434 69.507 -0.073 RESID 26 (T): H 8.090 8.090 8.170 -0.080 RESID 27 (A): N 126.213 126.213 123.171 3.042 RESID 27 (A): HA 4.323 4.323 5.118 -0.795 RESID 27 (A): C 177.797 177.797 175.755 2.042 RESID 27 (A): CA 52.670 52.670 51.682 0.988 RESID 27 (A): CB 19.160 19.160 21.169 -2.009 RESID 27 (A): H 8.277 8.277 8.607 -0.330 RESID 28 (T): N 112.647 112.647 114.787 -2.140 RESID 28 (T): HA 4.252 4.252 4.994 -0.742 RESID 28 (T): C 174.285 174.285 173.100 1.185 RESID 28 (T): CA 61.637 61.637 62.385 -0.748 RESID 28 (T): CB 69.801 69.801 70.769 -0.968 RESID 28 (T): H 7.968 7.968 8.544 -0.576 RESID 29 (F): N 121.941 121.941 122.412 -0.471 RESID 29 (F): HA 4.596 4.596 4.960 -0.364 RESID 29 (F): C 175.273 175.273 173.746 1.527 RESID 29 (F): CA 57.719 57.719 57.573 0.146 RESID 29 (F): CB 39.506 39.506 41.289 -1.783 RESID 29 (F): H 8.170 8.170 8.578 -0.408 RESID 30 (N): N 120.233 120.233 121.252 -1.019 RESID 30 (N): HA 4.648 4.648 4.754 -0.106 RESID 30 (N): C 174.482 174.482 172.518 1.964 RESID 30 (N): CA 53.332 53.332 52.310 1.022 RESID 30 (N): CB 39.053 39.053 40.495 -1.442 RESID 30 (N): H 8.293 8.293 7.606 0.687 RESID 31 (D): N 121.229 121.229 119.529 1.700 RESID 31 (D): HA 4.623 4.623 4.562 0.061 RESID 31 (D): C 175.789 175.789 176.060 -0.271 RESID 31 (D): CA 54.089 54.089 53.722 0.367 RESID 31 (D): CB 41.187 41.187 43.729 -2.542 RESID 31 (D): H 8.321 8.321 8.078 0.243 RESID 32 (D): N 120.919 120.919 121.745 -0.826 RESID 32 (D): HA 4.571 4.571 4.223 0.348 RESID 32 (D): C 175.900 175.900 174.747 1.153 RESID 32 (D): CA 54.099 54.099 55.920 -1.821 RESID 32 (D): CB 41.220 41.220 40.727 0.493 RESID 32 (D): H 8.172 8.172 8.848 -0.676 RESID 33 (A): N 125.636 125.636 122.061 3.575 RESID 33 (A): HA 4.312 4.312 4.919 -0.607 RESID 33 (A): C 175.273 175.273 175.044 0.229 RESID 33 (A): CA 50.244 50.244 50.148 0.097 RESID 33 (A): CB 17.832 17.832 19.298 -1.466 RESID 33 (A): H 8.305 8.305 7.484 0.821 RESID 34 (P): HA 4.401 4.401 4.372 0.029 RESID 34 (P): C 177.252 177.252 176.605 0.647 RESID 34 (P): CA 62.260 62.260 62.454 -0.194 RESID 34 (P): CB 32.131 32.131 32.332 -0.201 RESID 35 (S): N 116.284 116.284 115.633 0.651 RESID 35 (S): HA 4.182 4.182 4.433 -0.251 RESID 35 (S): C 175.934 175.934 174.502 1.432 RESID 35 (S): CA 59.585 59.585 58.486 1.099 RESID 35 (S): CB 62.799 62.799 63.482 -0.683 RESID 35 (S): H 8.452 8.452 8.371 0.081 RESID 36 (G): N 113.257 113.257 109.431 3.826 RESID 36 (G): C 173.991 173.991 173.048 0.943 RESID 36 (G): CA 44.949 44.949 45.252 -0.303 RESID 36 (G): H 8.801 8.801 7.705 1.096 RESID 37 (A): N 122.946 122.946 123.189 -0.243 RESID 37 (A): HA 4.159 4.159 4.284 -0.125 RESID 37 (A): C 176.558 176.558 176.085 0.473 RESID 37 (A): CA 52.459 52.459 51.675 0.784 RESID 37 (A): CB 19.578 19.578 19.126 0.452 RESID 37 (A): H 7.470 7.470 7.825 -0.355 RESID 38 (T): N 108.158 108.158 107.902 0.256 RESID 38 (T): HA 4.553 4.553 4.663 -0.110 RESID 38 (T): C 172.739 172.739 173.250 -0.511 RESID 38 (T): CA 58.579 58.579 59.213 -0.634 RESID 38 (T): CB 73.418 73.418 71.757 1.661 RESID 38 (T): H 8.120 8.120 7.695 0.425 RESID 39 (C): N 121.920 121.920 122.066 -0.146 RESID 39 (C): HA 3.854 3.854 4.470 -0.616 RESID 39 (C): C 177.830 177.830 176.213 1.617 RESID 39 (C): CA 57.700 57.700 57.914 -0.214 RESID 39 (C): CB 31.651 31.651 27.811 3.840 RESID 39 (C): H 8.402 8.402 8.513 -0.111 RESID 40 (R): N 128.436 128.436 128.374 0.062 RESID 40 (R): HA 4.279 4.279 4.083 0.196 RESID 40 (R): C 175.168 175.168 175.939 -0.771 RESID 40 (R): CA 57.889 57.889 57.950 -0.061 RESID 40 (R): CB 30.305 30.305 29.376 0.929 RESID 40 (R): H 9.295 9.295 8.654 0.641 RESID 41 (I): N 122.242 122.242 117.557 4.685 RESID 41 (I): HA 4.136 4.136 4.016 0.120 RESID 41 (I): C 176.481 176.481 176.740 -0.259 RESID 41 (I): CA 63.060 63.060 62.685 0.375 RESID 41 (I): CB 38.254 38.254 39.790 -1.536 RESID 41 (I): H 8.815 8.815 7.439 1.376 RESID 42 (C): N 117.531 117.531 115.199 2.332 RESID 42 (C): HA 4.935 4.935 4.938 -0.003 RESID 42 (C): C 176.274 176.274 175.113 1.161 RESID 42 (C): CA 58.852 58.852 57.493 1.359 RESID 42 (C): CB 31.660 31.660 29.845 1.815 RESID 42 (C): H 8.106 8.106 7.751 0.355 RESID 43 (R): N 117.857 117.857 118.379 -0.522 RESID 43 (R): HA 4.221 4.221 4.002 0.219 RESID 43 (R): C 174.812 174.812 176.062 -1.250 RESID 43 (R): CA 57.538 57.538 57.377 0.161 RESID 43 (R): CB 26.652 26.652 27.164 -0.512 RESID 43 (R): H 8.136 8.136 8.654 -0.518 RESID 44 (G): N 109.745 109.745 106.717 3.028 RESID 44 (G): C 173.989 173.989 173.758 0.231 RESID 44 (G): CA 43.553 43.553 44.119 -0.566 RESID 44 (G): H 9.141 9.141 7.722 1.419 RESID 45 (E): N 118.809 118.809 122.029 -3.220 RESID 45 (E): HA 4.589 4.589 4.721 -0.132 RESID 45 (E): C 178.579 178.579 177.400 1.179 RESID 45 (E): CA 55.749 55.749 56.035 -0.286 RESID 45 (E): CB 31.996 31.996 31.023 0.973 RESID 45 (E): H 8.590 8.590 8.499 0.091 RESID 46 (A): N 124.112 124.112 123.414 0.698 RESID 46 (A): HA 4.531 4.531 4.301 0.230 RESID 46 (A): C 177.412 177.412 177.241 0.171 RESID 46 (A): CA 53.084 53.084 53.003 0.081 RESID 46 (A): CB 20.001 20.001 19.438 0.563 RESID 46 (A): H 9.026 9.026 8.526 0.500 RESID 47 (T): N 111.787 111.787 112.677 -0.890 RESID 47 (T): HA 4.680 4.680 4.439 0.241 RESID 47 (T): C 176.338 176.338 174.395 1.943 RESID 47 (T): CA 59.810 59.810 60.675 -0.865 RESID 47 (T): CB 71.694 71.694 71.607 0.087 RESID 47 (T): H 7.804 7.804 7.849 -0.045 RESID 48 (E): N 121.604 121.604 120.529 1.075 RESID 48 (E): HA 3.926 3.926 4.138 -0.212 RESID 48 (E): C 177.281 177.281 175.995 1.286 RESID 48 (E): CA 59.692 59.692 58.267 1.425 RESID 48 (E): CB 29.355 29.355 29.892 -0.537 RESID 48 (E): H 9.009 9.009 8.842 0.167 RESID 49 (D): N 113.640 113.640 117.244 -3.604 RESID 49 (D): HA 4.649 4.649 4.668 -0.019 RESID 49 (D): C 174.999 174.999 175.971 -0.972 RESID 49 (D): CA 53.704 53.704 54.244 -0.540 RESID 49 (D): CB 41.168 41.168 42.466 -1.298 RESID 49 (D): H 8.075 8.075 7.711 0.364 RESID 50 (N): N 119.280 119.280 118.612 0.668 RESID 50 (N): HA 5.226 5.226 5.227 -0.001 RESID 50 (N): C 171.070 171.070 173.438 -2.368 RESID 50 (N): CA 50.175 50.175 50.445 -0.270 RESID 50 (N): CB 38.211 38.211 39.482 -1.271 RESID 50 (N): H 7.641 7.641 8.139 -0.498 RESID 51 (P): HA 4.598 4.598 4.733 -0.135 RESID 51 (P): C 176.849 176.849 175.752 1.097 RESID 51 (P): CA 62.527 62.527 62.932 -0.405 RESID 51 (P): CB 32.930 32.930 33.101 -0.171 RESID 52 (L): N 116.653 116.653 117.322 -0.669 RESID 52 (L): HA 4.583 4.583 5.219 -0.636 RESID 52 (L): C 176.268 176.268 176.955 -0.687 RESID 52 (L): CA 53.319 53.319 54.103 -0.784 RESID 52 (L): CB 43.616 43.616 44.612 -0.996 RESID 52 (L): H 8.229 8.229 8.052 0.177 RESID 53 (F): N 120.436 120.436 119.762 0.674 RESID 53 (F): HA 5.033 5.033 5.114 -0.081 RESID 53 (F): C 174.355 174.355 173.232 1.123 RESID 53 (F): CA 56.115 56.115 55.948 0.167 RESID 53 (F): CB 41.775 41.775 41.772 0.003 RESID 53 (F): H 8.923 8.923 8.118 0.805 RESID 54 (H): N 117.573 117.573 116.634 0.939 RESID 54 (H): HA 5.625 5.625 4.595 1.030 RESID 54 (H): CA 50.628 50.628 52.481 -1.853 RESID 54 (H): CB 29.486 29.486 29.102 0.384 RESID 54 (H): H 9.032 9.032 8.153 0.879 RESID 55 (P): HA 4.594 4.594 4.630 -0.036 RESID 55 (P): C 174.796 174.796 176.655 -1.859 RESID 55 (P): CA 63.614 63.614 64.225 -0.611 RESID 55 (P): CB 33.489 33.489 32.264 1.225 RESID 56 (C): N 119.946 119.946 116.159 3.787 RESID 56 (C): HA 5.086 5.086 4.974 0.112 RESID 56 (C): C 173.692 173.692 173.927 -0.235 RESID 56 (C): CA 57.675 57.675 56.690 0.985 RESID 56 (C): CB 31.064 31.064 30.959 0.105 RESID 56 (C): H 8.001 8.001 7.964 0.037 RESID 57 (K): N 120.022 120.022 121.327 -1.305 RESID 57 (K): HA 4.421 4.421 4.442 -0.021 RESID 57 (K): C 177.379 177.379 176.688 0.691 RESID 57 (K): CA 54.715 54.715 55.130 -0.416 RESID 57 (K): CB 32.032 32.032 31.916 0.116 RESID 57 (K): H 8.129 8.129 8.431 -0.302 RESID 58 (C): N 125.382 125.382 118.365 7.017 RESID 58 (C): HA 3.975 3.975 4.136 -0.161 RESID 58 (C): C 174.748 174.748 174.189 0.559 RESID 58 (C): CA 64.683 64.683 60.033 4.650 RESID 58 (C): CB 30.719 30.719 26.569 4.150 RESID 58 (C): H 8.527 8.527 8.044 0.483 RESID 59 (R): N 118.835 118.835 117.551 1.284 RESID 59 (R): HA 4.397 4.397 3.985 0.412 RESID 59 (R): C 176.564 176.564 176.692 -0.128 RESID 59 (R): CA 54.013 54.013 55.660 -1.647 RESID 59 (R): CB 33.554 33.554 29.872 3.682 RESID 59 (R): H 8.180 8.180 7.335 0.845 RESID 60 (G): N 108.153 108.153 114.179 -6.026 RESID 60 (G): C 176.734 176.734 175.335 1.399 RESID 60 (G): CA 46.212 46.212 47.009 -0.797 RESID 60 (G): H 8.617 8.617 8.846 -0.229 RESID 61 (S): HA 4.324 4.324 4.237 0.087 RESID 61 (S): C 176.156 176.156 174.737 1.419 RESID 61 (S): CA 60.664 60.664 60.486 0.178 RESID 61 (S): CB 62.866 62.866 63.046 -0.180 RESID 62 (I): N 114.512 114.512 112.409 2.103 RESID 62 (I): HA 4.530 4.530 4.570 -0.040 RESID 62 (I): C 173.973 173.973 174.338 -0.365 RESID 62 (I): CA 60.596 60.596 59.336 1.260 RESID 62 (I): CB 37.616 37.616 36.812 0.804 RESID 62 (I): H 7.270 7.270 7.864 -0.594 RESID 63 (K): N 119.938 119.938 123.282 -3.344 RESID 63 (K): HA 3.497 3.497 4.150 -0.653 RESID 63 (K): C 175.475 175.475 177.174 -1.699 RESID 63 (K): CA 57.972 57.972 57.170 0.802 RESID 63 (K): CB 34.642 34.642 33.243 1.399 RESID 63 (K): H 6.897 6.897 7.755 -0.858 RESID 64 (Y): N 113.838 113.838 120.615 -6.777 RESID 64 (Y): HA 5.445 5.445 4.389 1.056 RESID 64 (Y): C 176.068 176.068 175.269 0.799 RESID 64 (Y): CA 57.164 57.164 60.504 -3.340 RESID 64 (Y): CB 42.188 42.188 38.463 3.725 RESID 64 (Y): H 8.300 8.300 7.068 1.232 RESID 65 (M): N 115.571 115.571 117.623 -2.052 RESID 65 (M): HA 5.389 5.389 4.488 0.901 RESID 65 (M): C 175.847 175.847 174.707 1.140 RESID 65 (M): CA 54.978 54.978 54.542 0.436 RESID 65 (M): CB 38.759 38.759 38.006 0.753 RESID 65 (M): H 9.058 9.058 8.054 1.004 RESID 66 (H): N 122.384 122.384 120.328 2.056 RESID 66 (H): HA 5.197 5.197 5.074 0.123 RESID 66 (H): CA 57.260 57.260 56.081 1.179 RESID 66 (H): CB 32.631 32.631 30.682 1.949 RESID 66 (H): H 8.815 8.815 8.645 0.170 RESID 67 (E): N 124.765 124.765 124.836 -0.071 RESID 67 (E): HA 3.835 3.835 4.250 -0.415 RESID 67 (E): C 178.256 178.256 178.459 -0.203 RESID 67 (E): CA 60.618 60.618 60.881 -0.263 RESID 67 (E): CB 29.700 29.700 29.909 -0.209 RESID 67 (E): H 9.641 9.641 8.950 0.691 RESID 68 (S): N 113.370 113.370 115.175 -1.805 RESID 68 (S): HA 4.152 4.152 4.274 -0.122 RESID 68 (S): C 178.002 178.002 176.879 1.123 RESID 68 (S): CA 61.362 61.362 61.265 0.097 RESID 68 (S): CB 61.452 61.452 62.743 -1.291 RESID 68 (S): H 8.955 8.955 8.205 0.750 RESID 69 (C): N 122.727 122.727 121.050 1.677 RESID 69 (C): HA 4.160 4.160 4.430 -0.270 RESID 69 (C): C 177.115 177.115 177.176 -0.061 RESID 69 (C): CA 63.019 63.019 62.782 0.237 RESID 69 (C): CB 29.086 29.086 25.863 3.224 RESID 69 (C): H 6.920 6.920 8.338 -1.418 RESID 70 (L): N 122.241 122.241 122.683 -0.442 RESID 70 (L): HA 4.347 4.347 4.249 0.098 RESID 70 (L): C 178.544 178.544 178.681 -0.137 RESID 70 (L): CA 58.577 58.577 58.343 0.234 RESID 70 (L): CB 41.451 41.451 41.772 -0.321 RESID 70 (L): H 8.262 8.262 8.429 -0.167 RESID 71 (L): N 119.025 119.025 119.287 -0.262 RESID 71 (L): HA 4.122 4.122 4.342 -0.220 RESID 71 (L): C 180.508 180.508 178.323 2.185 RESID 71 (L): CA 58.220 58.220 58.291 -0.071 RESID 71 (L): CB 40.824 40.824 42.099 -1.275 RESID 71 (L): H 8.462 8.462 8.207 0.255 RESID 72 (E): N 120.884 120.884 118.043 2.841 RESID 72 (E): HA 4.173 4.173 4.232 -0.059 RESID 72 (E): C 179.009 179.009 178.127 0.882 RESID 72 (E): CA 59.167 59.167 58.543 0.624 RESID 72 (E): CB 29.528 29.528 29.851 -0.323 RESID 72 (E): H 8.180 8.180 7.760 0.420 RESID 73 (W): N 123.815 123.815 124.030 -0.215 RESID 73 (W): HA 4.375 4.375 4.433 -0.058 RESID 73 (W): C 179.478 179.478 178.847 0.631 RESID 73 (W): CA 61.361 61.361 61.384 -0.023 RESID 73 (W): CB 27.913 27.913 30.184 -2.272 RESID 73 (W): H 8.402 8.402 8.679 -0.277 RESID 74 (V): N 119.873 119.873 115.784 4.089 RESID 74 (V): HA 3.060 3.060 3.513 -0.453 RESID 74 (V): C 178.383 178.383 177.590 0.793 RESID 74 (V): CA 66.676 66.676 65.483 1.193 RESID 74 (V): CB 31.652 31.652 30.424 1.228 RESID 74 (V): H 8.941 8.941 8.479 0.462 RESID 75 (A): N 121.564 121.564 125.027 -3.463 RESID 75 (A): HA 4.236 4.236 4.452 -0.216 RESID 75 (A): C 181.503 181.503 179.559 1.944 RESID 75 (A): CA 54.882 54.882 54.680 0.202 RESID 75 (A): CB 17.722 17.722 18.748 -1.026 RESID 75 (A): H 7.948 7.948 7.910 0.038 RESID 76 (S): N 115.689 115.689 111.930 3.759 RESID 76 (S): HA 4.300 4.300 4.263 0.037 RESID 76 (S): C 174.997 174.997 175.514 -0.517 RESID 76 (S): CA 60.689 60.689 60.385 0.304 RESID 76 (S): CB 62.845 62.845 63.002 -0.157 RESID 76 (S): H 8.033 8.033 7.962 0.071 RESID 77 (K): N 120.718 120.718 120.279 0.439 RESID 77 (K): HA 4.196 4.196 4.257 -0.061 RESID 77 (K): C 175.996 175.996 175.980 0.016 RESID 77 (K): CA 55.087 55.087 54.840 0.247 RESID 77 (K): CB 31.598 31.598 31.702 -0.104 RESID 77 (K): H 7.275 7.275 7.362 -0.088 RESID 78 (N): N 115.506 115.506 116.031 -0.525 RESID 78 (N): HA 4.347 4.347 4.261 0.086 RESID 78 (N): C 174.093 174.093 173.766 0.327 RESID 78 (N): CA 54.062 54.062 54.360 -0.298 RESID 78 (N): CB 37.094 37.094 36.940 0.154 RESID 78 (N): H 8.044 8.044 7.952 0.092 RESID 79 (I): N 118.216 118.216 117.634 0.582 RESID 79 (I): HA 4.032 4.032 4.408 -0.376 RESID 79 (I): C 174.860 174.860 174.237 0.623 RESID 79 (I): CA 60.386 60.386 60.150 0.236 RESID 79 (I): CB 39.354 39.354 40.393 -1.039 RESID 79 (I): H 7.235 7.235 7.352 -0.117 RESID 80 (D): N 125.623 125.623 124.382 1.241 RESID 80 (D): HA 4.661 4.661 4.924 -0.263 RESID 80 (D): C 176.862 176.862 176.703 0.159 RESID 80 (D): CA 52.630 52.630 52.718 -0.088 RESID 80 (D): CB 40.613 40.613 42.673 -2.060 RESID 80 (D): H 8.397 8.397 8.624 -0.227 RESID 81 (I): N 120.855 120.855 122.044 -1.189 RESID 81 (I): HA 4.086 4.086 4.061 0.025 RESID 81 (I): C 175.942 175.942 176.177 -0.235 RESID 81 (I): CA 61.676 61.676 62.656 -0.980 RESID 81 (I): CB 38.026 38.026 37.592 0.435 RESID 81 (I): H 8.107 8.107 8.518 -0.411 RESID 82 (S): N 117.630 117.630 114.993 2.637 RESID 82 (S): HA 4.296 4.296 4.397 -0.101 RESID 82 (S): C 174.374 174.374 174.157 0.217 RESID 82 (S): CA 59.630 59.630 59.381 0.249 RESID 82 (S): CB 63.682 63.682 63.759 -0.077 RESID 82 (S): H 8.487 8.487 8.360 0.127 RESID 83 (K): N 123.270 123.270 121.051 2.219 RESID 83 (K): HA 4.642 4.642 4.751 -0.109 RESID 83 (K): C 174.067 174.067 174.573 -0.506 RESID 83 (K): CA 53.418 53.418 53.124 0.294 RESID 83 (K): CB 32.686 32.686 33.958 -1.272 RESID 83 (K): H 7.303 7.303 7.429 -0.126 RESID 84 (P): HA 4.364 4.364 4.550 -0.186 RESID 84 (P): C 177.882 177.882 176.374 1.508 RESID 84 (P): CA 63.404 63.404 63.458 -0.054 RESID 84 (P): CB 31.851 31.851 30.751 1.100 RESID 85 (G): N 110.824 110.824 108.349 2.475 RESID 85 (G): C 174.369 174.369 174.532 -0.163 RESID 85 (G): CA 45.423 45.423 44.379 1.044 RESID 85 (G): H 8.734 8.734 7.521 1.213 RESID 86 (A): N 123.451 123.451 123.008 0.443 RESID 86 (A): HA 4.196 4.196 4.307 -0.111 RESID 86 (A): C 176.903 176.903 176.409 0.494 RESID 86 (A): CA 52.738 52.738 52.615 0.123 RESID 86 (A): CB 19.474 19.474 19.458 0.016 RESID 86 (A): H 7.758 7.758 7.448 0.310 RESID 87 (D): N 121.067 121.067 121.123 -0.056 RESID 87 (D): HA 4.673 4.673 4.640 0.033 RESID 87 (D): C 175.099 175.099 175.273 -0.174 RESID 87 (D): CA 53.589 53.589 53.669 -0.080 RESID 87 (D): CB 41.569 41.569 41.464 0.105 RESID 87 (D): H 8.337 8.337 8.415 -0.078 RESID 88 (V): N 122.712 122.712 119.781 2.931 RESID 88 (V): HA 4.143 4.143 4.079 0.064 RESID 88 (V): C 174.514 174.514 174.348 0.166 RESID 88 (V): CA 61.651 61.651 62.720 -1.069 RESID 88 (V): CB 32.922 32.922 31.300 1.622 RESID 88 (V): H 8.540 8.540 7.839 0.701 RESID 89 (K): N 125.461 125.461 127.526 -2.065 RESID 89 (K): HA 4.776 4.776 4.795 -0.019 RESID 89 (K): C 175.938 175.938 175.513 0.425 RESID 89 (K): CA 54.478 54.478 54.924 -0.446 RESID 89 (K): CB 34.941 34.941 36.057 -1.116 RESID 89 (K): H 8.462 8.462 7.742 0.720 RESID 90 (C): N 124.380 124.380 123.291 1.089 RESID 90 (C): HA 4.183 4.183 4.860 -0.677 RESID 90 (C): C 177.351 177.351 175.632 1.719 RESID 90 (C): CA 60.039 60.039 58.777 1.262 RESID 90 (C): CB 31.778 31.778 29.110 2.667 RESID 90 (C): H 8.317 8.317 8.919 -0.602 RESID 91 (D): N 128.191 128.191 121.210 6.981 RESID 91 (D): HA 4.424 4.424 4.209 0.215 RESID 91 (D): C 174.681 174.681 175.431 -0.750 RESID 91 (D): CA 56.060 56.060 54.791 1.270 RESID 91 (D): CB 40.807 40.807 41.498 -0.691 RESID 91 (D): H 8.561 8.561 8.713 -0.151 RESID 92 (I): N 122.766 122.766 120.375 2.391 RESID 92 (I): HA 3.879 3.879 4.083 -0.204 RESID 92 (I): C 176.680 176.680 177.950 -1.270 RESID 92 (I): CA 63.083 63.083 64.009 -0.926 RESID 92 (I): CB 38.183 38.183 38.659 -0.476 RESID 92 (I): H 9.424 9.424 7.651 1.773 RESID 93 (C): N 117.960 117.960 115.414 2.546 RESID 93 (C): HA 4.622 4.622 4.564 0.058 RESID 93 (C): C 176.641 176.641 175.135 1.506 RESID 93 (C): CA 58.994 58.994 58.031 0.963 RESID 93 (C): CB 30.841 30.841 26.811 4.030 RESID 93 (C): H 8.272 8.272 8.396 -0.124 RESID 94 (H): N 114.083 114.083 115.191 -1.108 RESID 94 (H): HA 4.642 4.642 4.321 0.321 RESID 94 (H): CA 56.845 56.845 57.407 -0.562 RESID 94 (H): CB 26.048 26.048 26.758 -0.710 RESID 94 (H): H 7.147 7.147 8.501 -1.354 RESID 95 (Y): N 122.437 122.437 120.459 1.978 RESID 95 (Y): HA 4.848 4.848 4.621 0.227 RESID 95 (Y): C 173.495 173.495 174.435 -0.940 RESID 95 (Y): CA 57.345 57.345 57.307 0.038 RESID 95 (Y): CB 39.716 39.716 38.100 1.616 RESID 95 (Y): H 8.587 8.587 7.676 0.911 RESID 96 (P): HA 4.568 4.568 4.500 0.068 RESID 96 (P): C 175.398 175.398 176.016 -0.618 RESID 96 (P): CA 62.599 62.599 63.400 -0.801 RESID 96 (P): CB 31.939 31.939 32.091 -0.152 RESID 97 (I): N 123.907 123.907 121.523 2.384 RESID 97 (I): HA 4.004 4.004 4.299 -0.295 RESID 97 (I): C 175.667 175.667 175.248 0.419 RESID 97 (I): CA 60.285 60.285 59.892 0.393 RESID 97 (I): CB 38.237 38.237 38.849 -0.612 RESID 97 (I): H 8.293 8.293 8.338 -0.045 RESID 98 (Q): N 127.110 127.110 122.307 4.803 RESID 98 (Q): HA 4.474 4.474 4.695 -0.221 RESID 98 (Q): C 174.202 174.202 175.009 -0.807 RESID 98 (Q): CA 54.365 54.365 54.450 -0.085 RESID 98 (Q): CB 30.049 30.049 32.397 -2.348 RESID 98 (Q): H 8.797 8.797 8.421 0.376 RESID 99 (F): N 121.948 121.948 121.547 0.401 RESID 99 (F): HA 4.537 4.537 4.524 0.013 RESID 99 (F): C 175.135 175.135 175.531 -0.396 RESID 99 (F): CA 57.737 57.737 58.365 -0.628 RESID 99 (F): CB 40.166 40.166 39.661 0.505 RESID 99 (F): H 8.324 8.324 8.747 -0.423 RESID 100 (K): N 122.365 122.365 121.033 1.332 RESID 100 (K): HA 4.317 4.317 4.542 -0.225 RESID 100 (K): C 175.645 175.645 176.153 -0.508 RESID 100 (K): CA 56.193 56.193 55.376 0.817 RESID 100 (K): CB 33.126 33.126 34.502 -1.376 RESID 100 (K): H 8.327 8.327 7.618 0.709 N HA C CA CB H RESID 21 (N): -0.500 -0.260 1.031 0.156 -0.731 -0.071 RESID 22 (E): 0.570 -0.326 1.437 0.178 -1.679 0.065 RESID 23 (E): 0.933 -0.027 -0.074 -0.758 -0.446 -0.517 RESID 24 (T): 0.203 0.124 -0.510 -1.260 0.843 0.212 RESID 25 (D): 0.897 0.097 0.079 -0.578 -0.368 0.464 RESID 26 (T): -1.050 -0.184 1.138 -0.050 -0.073 -0.080 RESID 27 (A): 3.042 -0.795 2.042 0.988 -2.009 -0.330 RESID 28 (T): -2.140 -0.742 1.185 -0.748 -0.968 -0.576 RESID 29 (F): -0.471 -0.364 1.527 0.146 -1.783 -0.408 RESID 30 (N): -1.019 -0.106 1.964 1.022 -1.442 0.687 RESID 31 (D): 1.700 0.061 -0.271 0.367 -2.542 0.243 RESID 32 (D): -0.826 0.348 1.153 -1.821 0.493 -0.676 RESID 33 (A): 3.575 -0.607 0.229 0.097 -1.466 0.821 RESID 34 (P): ----- 0.029 0.647 -0.194 -0.201 ----- RESID 35 (S): 0.651 -0.251 1.432 1.099 -0.683 0.081 RESID 36 (G): 3.826 ----- 0.943 -0.303 ----- 1.096 RESID 37 (A): -0.243 -0.125 0.473 0.784 0.452 -0.355 RESID 38 (T): 0.256 -0.110 -0.511 -0.634 1.661 0.425 RESID 39 (C): -0.146 -0.616 1.617 -0.214 3.840 -0.111 RESID 40 (R): 0.062 0.196 -0.771 -0.061 0.929 0.641 RESID 41 (I): 4.685 0.120 -0.259 0.375 -1.536 1.376 RESID 42 (C): 2.332 -0.003 1.161 1.359 1.815 0.355 RESID 43 (R): -0.522 0.219 -1.250 0.161 -0.512 -0.518 RESID 44 (G): 3.028 ----- 0.231 -0.566 ----- 1.419 RESID 45 (E): -3.220 -0.132 1.179 -0.286 0.973 0.091 RESID 46 (A): 0.698 0.230 0.171 0.081 0.563 0.500 RESID 47 (T): -0.890 0.241 1.943 -0.865 0.087 -0.045 RESID 48 (E): 1.075 -0.212 1.286 1.425 -0.537 0.167 RESID 49 (D): -3.604 -0.019 -0.972 -0.540 -1.298 0.364 RESID 50 (N): 0.668 -0.001 -2.368 -0.270 -1.271 -0.498 RESID 51 (P): ----- -0.135 1.097 -0.405 -0.171 ----- RESID 52 (L): -0.669 -0.636 -0.687 -0.784 -0.996 0.177 RESID 53 (F): 0.674 -0.081 1.123 0.167 0.003 0.805 RESID 54 (H): 0.939 1.030 ----- -1.853 0.384 0.879 RESID 55 (P): ----- -0.036 -1.859 -0.611 1.225 ----- RESID 56 (C): 3.787 0.112 -0.235 0.985 0.105 0.037 RESID 57 (K): -1.305 -0.021 0.691 -0.416 0.116 -0.302 RESID 58 (C): 7.017 -0.161 0.559 4.650 4.150 0.483 RESID 59 (R): 1.284 0.412 -0.128 -1.647 3.682 0.845 RESID 60 (G): -6.026 ----- 1.399 -0.797 ----- -0.229 RESID 61 (S): ----- 0.087 1.419 0.178 -0.180 ----- RESID 62 (I): 2.103 -0.040 -0.365 1.260 0.804 -0.594 RESID 63 (K): -3.344 -0.653 -1.699 0.802 1.399 -0.858 RESID 64 (Y): -6.777 1.056 0.799 -3.340 3.725 1.232 RESID 65 (M): -2.052 0.901 1.140 0.436 0.753 1.004 RESID 66 (H): 2.056 0.123 ----- 1.179 1.949 0.170 RESID 67 (E): -0.071 -0.415 -0.203 -0.263 -0.209 0.691 RESID 68 (S): -1.805 -0.122 1.123 0.097 -1.291 0.750 RESID 69 (C): 1.677 -0.270 -0.061 0.237 3.224 -1.418 RESID 70 (L): -0.442 0.098 -0.137 0.234 -0.321 -0.167 RESID 71 (L): -0.262 -0.220 2.185 -0.071 -1.275 0.255 RESID 72 (E): 2.841 -0.059 0.882 0.624 -0.323 0.420 RESID 73 (W): -0.215 -0.058 0.631 -0.023 -2.272 -0.277 RESID 74 (V): 4.089 -0.453 0.793 1.193 1.228 0.462 RESID 75 (A): -3.463 -0.216 1.944 0.202 -1.026 0.038 RESID 76 (S): 3.759 0.037 -0.517 0.304 -0.157 0.071 RESID 77 (K): 0.439 -0.061 0.016 0.247 -0.104 -0.088 RESID 78 (N): -0.525 0.086 0.327 -0.298 0.154 0.092 RESID 79 (I): 0.582 -0.376 0.623 0.236 -1.039 -0.117 RESID 80 (D): 1.241 -0.263 0.159 -0.088 -2.060 -0.227 RESID 81 (I): -1.189 0.025 -0.235 -0.980 0.435 -0.411 RESID 82 (S): 2.637 -0.101 0.217 0.249 -0.077 0.127 RESID 83 (K): 2.219 -0.109 -0.506 0.294 -1.272 -0.126 RESID 84 (P): ----- -0.186 1.508 -0.054 1.100 ----- RESID 85 (G): 2.475 ----- -0.163 1.044 ----- 1.213 RESID 86 (A): 0.443 -0.111 0.494 0.123 0.016 0.310 RESID 87 (D): -0.056 0.033 -0.174 -0.080 0.105 -0.078 RESID 88 (V): 2.931 0.064 0.166 -1.069 1.622 0.701 RESID 89 (K): -2.065 -0.019 0.425 -0.446 -1.116 0.720 RESID 90 (C): 1.089 -0.677 1.719 1.262 2.667 -0.602 RESID 91 (D): 6.981 0.215 -0.750 1.270 -0.691 -0.151 RESID 92 (I): 2.391 -0.204 -1.270 -0.926 -0.476 1.773 RESID 93 (C): 2.546 0.058 1.506 0.963 4.030 -0.124 RESID 94 (H): -1.108 0.321 ----- -0.562 -0.710 -1.354 RESID 95 (Y): 1.978 0.227 -0.940 0.038 1.616 0.911 RESID 96 (P): ----- 0.068 -0.618 -0.801 -0.152 ----- RESID 97 (I): 2.384 -0.295 0.419 0.393 -0.612 -0.045 RESID 98 (Q): 4.803 -0.221 -0.807 -0.085 -2.348 0.376 RESID 99 (F): 0.401 0.013 -0.396 -0.628 0.505 -0.423 RESID 100 (K): 1.332 -0.225 -0.508 0.817 -1.376 0.709 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 75 Average Difference: -0.684 +/- 2.458 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 85 Average Difference: 0.057 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 78 Average Difference: -0.369 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 81 Average Difference: -0.033 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 77 Average Difference: -0.068 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 75 Average Difference: -0.165 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 124.806 2.854 RESID 20 (A): HA 4.316 4.316 4.453 -0.137 RESID 20 (A): C 177.290 177.290 176.495 0.795 RESID 20 (A): CA 52.150 52.150 51.951 0.199 RESID 20 (A): CB 19.264 19.264 19.090 0.174 RESID 20 (A): H 8.390 8.390 8.549 -0.159 RESID 21 (N): N 118.023 118.023 119.364 -1.341 RESID 21 (N): HA 4.611 4.611 4.591 0.020 RESID 21 (N): C 175.171 175.171 175.357 -0.186 RESID 21 (N): CA 53.209 53.209 53.241 -0.032 RESID 21 (N): CB 38.804 38.804 39.501 -0.697 RESID 21 (N): H 8.393 8.393 8.010 0.383 RESID 22 (E): N 121.629 121.629 124.477 -2.848 RESID 22 (E): HA 4.254 4.254 4.203 0.051 RESID 22 (E): C 176.534 176.534 177.657 -1.123 RESID 22 (E): CA 56.771 56.771 57.460 -0.689 RESID 22 (E): CB 30.126 30.126 29.947 0.179 RESID 22 (E): H 8.446 8.446 8.441 0.005 RESID 23 (E): N 121.889 121.889 118.948 2.941 RESID 23 (E): HA 4.360 4.360 3.974 0.386 RESID 23 (E): C 176.767 176.767 176.357 0.410 RESID 23 (E): CA 56.591 56.591 58.647 -2.056 RESID 23 (E): CB 30.158 30.158 28.820 1.338 RESID 23 (E): H 8.448 8.448 9.045 -0.597 RESID 24 (T): N 114.661 114.661 111.958 2.703 RESID 24 (T): HA 4.319 4.319 4.424 -0.105 RESID 24 (T): C 174.398 174.398 174.260 0.138 RESID 24 (T): CA 62.010 62.010 62.709 -0.700 RESID 24 (T): CB 69.692 69.692 69.560 0.132 RESID 24 (T): H 8.142 8.142 7.708 0.434 RESID 25 (D): N 122.994 122.994 119.464 3.530 RESID 25 (D): HA 4.674 4.674 4.848 -0.174 RESID 25 (D): C 176.497 176.497 174.878 1.619 RESID 25 (D): CA 54.449 54.449 53.404 1.045 RESID 25 (D): CB 41.153 41.153 42.693 -1.540 RESID 25 (D): H 8.444 8.444 7.669 0.775 RESID 26 (T): N 114.547 114.547 117.504 -2.957 RESID 26 (T): HA 4.231 4.231 4.621 -0.390 RESID 26 (T): C 174.566 174.566 173.421 1.145 RESID 26 (T): CA 62.002 62.002 61.604 0.398 RESID 26 (T): CB 69.434 69.434 70.684 -1.250 RESID 26 (T): H 8.090 8.090 8.237 -0.147 RESID 27 (A): N 126.213 126.213 128.394 -2.181 RESID 27 (A): HA 4.323 4.323 4.351 -0.028 RESID 27 (A): C 177.797 177.797 176.363 1.434 RESID 27 (A): CA 52.670 52.670 51.889 0.781 RESID 27 (A): CB 19.160 19.160 19.325 -0.165 RESID 27 (A): H 8.277 8.277 8.134 0.143 RESID 28 (T): N 112.647 112.647 109.396 3.251 RESID 28 (T): HA 4.252 4.252 4.655 -0.403 RESID 28 (T): C 174.285 174.285 172.608 1.677 RESID 28 (T): CA 61.637 61.637 61.189 0.448 RESID 28 (T): CB 69.801 69.801 70.567 -0.766 RESID 28 (T): H 7.968 7.968 7.649 0.319 RESID 29 (F): N 121.941 121.941 119.923 2.018 RESID 29 (F): HA 4.596 4.596 4.803 -0.207 RESID 29 (F): C 175.273 175.273 175.864 -0.591 RESID 29 (F): CA 57.719 57.719 58.384 -0.665 RESID 29 (F): CB 39.506 39.506 41.133 -1.627 RESID 29 (F): H 8.170 8.170 9.435 -1.265 RESID 30 (N): N 120.233 120.233 117.462 2.771 RESID 30 (N): HA 4.648 4.648 4.916 -0.268 RESID 30 (N): C 174.482 174.482 175.258 -0.776 RESID 30 (N): CA 53.332 53.332 53.483 -0.150 RESID 30 (N): CB 39.053 39.053 39.716 -0.663 RESID 30 (N): H 8.293 8.293 8.609 -0.316 RESID 31 (D): N 121.229 121.229 122.618 -1.389 RESID 31 (D): HA 4.623 4.623 4.628 -0.005 RESID 31 (D): C 175.789 175.789 176.387 -0.598 RESID 31 (D): CA 54.089 54.089 53.459 0.630 RESID 31 (D): CB 41.187 41.187 39.998 1.190 RESID 31 (D): H 8.321 8.321 8.700 -0.379 RESID 32 (D): N 120.919 120.919 122.158 -1.239 RESID 32 (D): HA 4.571 4.571 4.521 0.050 RESID 32 (D): C 175.900 175.900 175.099 0.801 RESID 32 (D): CA 54.099 54.099 54.144 -0.045 RESID 32 (D): CB 41.220 41.220 40.395 0.825 RESID 32 (D): H 8.172 8.172 8.019 0.153 RESID 33 (A): N 125.636 125.636 120.687 4.949 RESID 33 (A): HA 4.312 4.312 4.677 -0.365 RESID 33 (A): C 175.273 175.273 174.777 0.496 RESID 33 (A): CA 50.244 50.244 49.649 0.595 RESID 33 (A): CB 17.832 17.832 19.755 -1.923 RESID 33 (A): H 8.305 8.305 7.282 1.023 RESID 34 (P): HA 4.401 4.401 4.355 0.046 RESID 34 (P): C 177.252 177.252 177.531 -0.279 RESID 34 (P): CA 62.260 62.260 62.791 -0.531 RESID 34 (P): CB 32.131 32.131 31.981 0.150 RESID 35 (S): N 116.284 116.284 115.861 0.423 RESID 35 (S): HA 4.182 4.182 4.189 -0.007 RESID 35 (S): C 175.934 175.934 175.273 0.661 RESID 35 (S): CA 59.585 59.585 59.919 -0.334 RESID 35 (S): CB 62.799 62.799 63.116 -0.317 RESID 35 (S): H 8.452 8.452 8.507 -0.055 RESID 36 (G): N 113.257 113.257 107.487 5.770 RESID 36 (G): C 173.991 173.991 172.612 1.379 RESID 36 (G): CA 44.949 44.949 44.272 0.677 RESID 36 (G): H 8.801 8.801 7.787 1.014 RESID 37 (A): N 122.946 122.946 124.545 -1.599 RESID 37 (A): HA 4.159 4.159 4.342 -0.183 RESID 37 (A): C 176.558 176.558 175.824 0.734 RESID 37 (A): CA 52.459 52.459 52.135 0.325 RESID 37 (A): CB 19.578 19.578 18.788 0.790 RESID 37 (A): H 7.470 7.470 7.237 0.233 RESID 38 (T): N 108.158 108.158 111.913 -3.755 RESID 38 (T): HA 4.553 4.553 4.682 -0.129 RESID 38 (T): C 172.739 172.739 173.104 -0.365 RESID 38 (T): CA 58.579 58.579 59.620 -1.041 RESID 38 (T): CB 73.418 73.418 71.199 2.219 RESID 38 (T): H 8.120 8.120 7.944 0.176 RESID 39 (C): N 121.920 121.920 122.646 -0.726 RESID 39 (C): HA 3.854 3.854 4.271 -0.417 RESID 39 (C): C 177.830 177.830 176.313 1.517 RESID 39 (C): CA 57.700 57.700 58.629 -0.929 RESID 39 (C): CB 31.651 31.651 27.931 3.720 RESID 39 (C): H 8.402 8.402 8.563 -0.161 RESID 40 (R): N 128.436 128.436 128.405 0.031 RESID 40 (R): HA 4.279 4.279 4.117 0.162 RESID 40 (R): C 175.168 175.168 176.150 -0.982 RESID 40 (R): CA 57.889 57.889 57.872 0.017 RESID 40 (R): CB 30.305 30.305 29.475 0.830 RESID 40 (R): H 9.295 9.295 8.636 0.659 RESID 41 (I): N 122.242 122.242 117.793 4.449 RESID 41 (I): HA 4.136 4.136 4.081 0.055 RESID 41 (I): C 176.481 176.481 176.929 -0.448 RESID 41 (I): CA 63.060 63.060 62.467 0.593 RESID 41 (I): CB 38.254 38.254 40.025 -1.771 RESID 41 (I): H 8.815 8.815 7.478 1.337 RESID 42 (C): N 117.531 117.531 115.392 2.139 RESID 42 (C): HA 4.935 4.935 4.933 0.002 RESID 42 (C): C 176.274 176.274 175.435 0.839 RESID 42 (C): CA 58.852 58.852 57.279 1.573 RESID 42 (C): CB 31.660 31.660 29.852 1.808 RESID 42 (C): H 8.106 8.106 7.831 0.275 RESID 43 (R): N 117.857 117.857 119.983 -2.126 RESID 43 (R): HA 4.221 4.221 4.076 0.145 RESID 43 (R): C 174.812 174.812 175.901 -1.089 RESID 43 (R): CA 57.538 57.538 56.994 0.544 RESID 43 (R): CB 26.652 26.652 27.196 -0.544 RESID 43 (R): H 8.136 8.136 8.385 -0.249 RESID 44 (G): N 109.745 109.745 106.119 3.626 RESID 44 (G): C 173.989 173.989 173.296 0.693 RESID 44 (G): CA 43.553 43.553 43.838 -0.285 RESID 44 (G): H 9.141 9.141 7.849 1.292 RESID 45 (E): N 118.809 118.809 121.697 -2.888 RESID 45 (E): HA 4.589 4.589 4.741 -0.152 RESID 45 (E): C 178.579 178.579 177.177 1.402 RESID 45 (E): CA 55.749 55.749 56.210 -0.461 RESID 45 (E): CB 31.996 31.996 31.178 0.818 RESID 45 (E): H 8.590 8.590 8.664 -0.074 RESID 46 (A): N 124.112 124.112 123.843 0.269 RESID 46 (A): HA 4.531 4.531 4.682 -0.151 RESID 46 (A): C 177.412 177.412 177.155 0.257 RESID 46 (A): CA 53.084 53.084 52.214 0.870 RESID 46 (A): CB 20.001 20.001 19.721 0.280 RESID 46 (A): H 9.026 9.026 8.258 0.768 RESID 47 (T): N 111.787 111.787 113.278 -1.491 RESID 47 (T): HA 4.680 4.680 4.569 0.111 RESID 47 (T): C 176.338 176.338 174.740 1.598 RESID 47 (T): CA 59.810 59.810 59.715 0.095 RESID 47 (T): CB 71.694 71.694 70.757 0.937 RESID 47 (T): H 7.804 7.804 7.874 -0.070 RESID 48 (E): N 121.604 121.604 119.792 1.812 RESID 48 (E): HA 3.926 3.926 4.208 -0.282 RESID 48 (E): C 177.281 177.281 176.246 1.035 RESID 48 (E): CA 59.692 59.692 58.603 1.089 RESID 48 (E): CB 29.355 29.355 29.505 -0.150 RESID 48 (E): H 9.009 9.009 8.778 0.231 RESID 49 (D): N 113.640 113.640 117.336 -3.696 RESID 49 (D): HA 4.649 4.649 4.710 -0.061 RESID 49 (D): C 174.999 174.999 175.966 -0.967 RESID 49 (D): CA 53.704 53.704 54.212 -0.508 RESID 49 (D): CB 41.168 41.168 42.478 -1.310 RESID 49 (D): H 8.075 8.075 7.629 0.446 RESID 50 (N): N 119.280 119.280 118.272 1.008 RESID 50 (N): HA 5.226 5.226 5.220 0.006 RESID 50 (N): C 171.070 171.070 173.250 -2.180 RESID 50 (N): CA 50.175 50.175 50.798 -0.623 RESID 50 (N): CB 38.211 38.211 40.365 -2.154 RESID 50 (N): H 7.641 7.641 8.343 -0.702 RESID 51 (P): HA 4.598 4.598 4.763 -0.165 RESID 51 (P): C 176.849 176.849 175.552 1.297 RESID 51 (P): CA 62.527 62.527 62.984 -0.457 RESID 51 (P): CB 32.930 32.930 33.560 -0.630 RESID 52 (L): N 116.653 116.653 117.013 -0.360 RESID 52 (L): HA 4.583 4.583 5.346 -0.763 RESID 52 (L): C 176.268 176.268 176.415 -0.147 RESID 52 (L): CA 53.319 53.319 53.863 -0.544 RESID 52 (L): CB 43.616 43.616 46.068 -2.452 RESID 52 (L): H 8.229 8.229 8.247 -0.018 RESID 53 (F): N 120.436 120.436 115.428 5.008 RESID 53 (F): HA 5.033 5.033 5.153 -0.120 RESID 53 (F): C 174.355 174.355 172.762 1.593 RESID 53 (F): CA 56.115 56.115 56.297 -0.182 RESID 53 (F): CB 41.775 41.775 41.153 0.622 RESID 53 (F): H 8.923 8.923 8.077 0.846 RESID 54 (H): N 117.573 117.573 117.004 0.569 RESID 54 (H): HA 5.625 5.625 4.864 0.761 RESID 54 (H): CA 50.628 50.628 52.433 -1.805 RESID 54 (H): CB 29.486 29.486 29.236 0.250 RESID 54 (H): H 9.032 9.032 8.171 0.861 RESID 55 (P): HA 4.594 4.594 4.717 -0.123 RESID 55 (P): C 174.796 174.796 176.063 -1.267 RESID 55 (P): CA 63.614 63.614 63.866 -0.252 RESID 55 (P): CB 33.489 33.489 32.808 0.681 RESID 56 (C): N 119.946 119.946 117.179 2.767 RESID 56 (C): HA 5.086 5.086 4.716 0.370 RESID 56 (C): C 173.692 173.692 173.375 0.317 RESID 56 (C): CA 57.675 57.675 57.143 0.532 RESID 56 (C): CB 31.064 31.064 30.956 0.108 RESID 56 (C): H 8.001 8.001 7.924 0.077 RESID 57 (K): N 120.022 120.022 119.898 0.124 RESID 57 (K): HA 4.421 4.421 4.482 -0.061 RESID 57 (K): C 177.379 177.379 177.845 -0.466 RESID 57 (K): CA 54.715 54.715 54.981 -0.266 RESID 57 (K): CB 32.032 32.032 31.601 0.431 RESID 57 (K): H 8.129 8.129 8.395 -0.266 RESID 58 (C): N 125.382 125.382 118.083 7.299 RESID 58 (C): HA 3.975 3.975 4.125 -0.150 RESID 58 (C): C 174.748 174.748 174.760 -0.012 RESID 58 (C): CA 64.683 64.683 60.212 4.471 RESID 58 (C): CB 30.719 30.719 26.535 4.184 RESID 58 (C): H 8.527 8.527 8.304 0.223 RESID 59 (R): N 118.835 118.835 116.216 2.619 RESID 59 (R): HA 4.397 4.397 3.901 0.496 RESID 59 (R): C 176.564 176.564 176.058 0.506 RESID 59 (R): CA 54.013 54.013 56.198 -2.185 RESID 59 (R): CB 33.554 33.554 30.547 3.007 RESID 59 (R): H 8.180 8.180 7.715 0.465 RESID 60 (G): N 108.153 108.153 107.765 0.388 RESID 60 (G): C 176.734 176.734 175.491 1.243 RESID 60 (G): CA 46.212 46.212 45.431 0.781 RESID 60 (G): H 8.617 8.617 8.170 0.447 RESID 61 (S): HA 4.324 4.324 4.308 0.016 RESID 61 (S): C 176.156 176.156 176.653 -0.497 RESID 61 (S): CA 60.664 60.664 61.034 -0.370 RESID 61 (S): CB 62.866 62.866 62.873 -0.007 RESID 62 (I): N 114.512 114.512 116.774 -2.262 RESID 62 (I): HA 4.530 4.530 4.195 0.335 RESID 62 (I): C 173.973 173.973 175.988 -2.015 RESID 62 (I): CA 60.596 60.596 62.172 -1.576 RESID 62 (I): CB 37.616 37.616 37.055 0.561 RESID 62 (I): H 7.270 7.270 7.469 -0.199 RESID 63 (K): N 119.938 119.938 119.974 -0.036 RESID 63 (K): HA 3.497 3.497 3.914 -0.417 RESID 63 (K): C 175.475 175.475 175.724 -0.249 RESID 63 (K): CA 57.972 57.972 57.576 0.396 RESID 63 (K): CB 34.642 34.642 32.096 2.546 RESID 63 (K): H 6.897 6.897 7.686 -0.789 RESID 64 (Y): N 113.838 113.838 118.927 -5.089 RESID 64 (Y): HA 5.445 5.445 5.095 0.350 RESID 64 (Y): C 176.068 176.068 175.017 1.051 RESID 64 (Y): CA 57.164 57.164 58.502 -1.338 RESID 64 (Y): CB 42.188 42.188 39.631 2.557 RESID 64 (Y): H 8.300 8.300 7.118 1.182 RESID 65 (M): N 115.571 115.571 117.271 -1.700 RESID 65 (M): HA 5.389 5.389 4.554 0.835 RESID 65 (M): C 175.847 175.847 174.471 1.376 RESID 65 (M): CA 54.978 54.978 54.619 0.359 RESID 65 (M): CB 38.759 38.759 37.589 1.170 RESID 65 (M): H 9.058 9.058 8.128 0.930 RESID 66 (H): N 122.384 122.384 120.179 2.205 RESID 66 (H): HA 5.197 5.197 5.086 0.111 RESID 66 (H): CA 57.260 57.260 55.940 1.320 RESID 66 (H): CB 32.631 32.631 31.055 1.576 RESID 66 (H): H 8.815 8.815 8.546 0.269 RESID 67 (E): N 124.765 124.765 125.159 -0.394 RESID 67 (E): HA 3.835 3.835 4.249 -0.414 RESID 67 (E): C 178.256 178.256 177.959 0.297 RESID 67 (E): CA 60.618 60.618 61.077 -0.459 RESID 67 (E): CB 29.700 29.700 29.794 -0.094 RESID 67 (E): H 9.641 9.641 9.334 0.307 RESID 68 (S): N 113.370 113.370 115.084 -1.714 RESID 68 (S): HA 4.152 4.152 4.251 -0.099 RESID 68 (S): C 178.002 178.002 176.418 1.584 RESID 68 (S): CA 61.362 61.362 62.475 -1.113 RESID 68 (S): CB 61.452 61.452 62.519 -1.067 RESID 68 (S): H 8.955 8.955 8.685 0.270 RESID 69 (C): N 122.727 122.727 120.320 2.407 RESID 69 (C): HA 4.160 4.160 4.365 -0.205 RESID 69 (C): C 177.115 177.115 177.168 -0.053 RESID 69 (C): CA 63.019 63.019 62.890 0.129 RESID 69 (C): CB 29.086 29.086 26.204 2.882 RESID 69 (C): H 6.920 6.920 8.375 -1.455 RESID 70 (L): N 122.241 122.241 122.466 -0.225 RESID 70 (L): HA 4.347 4.347 4.137 0.210 RESID 70 (L): C 178.544 178.544 178.421 0.123 RESID 70 (L): CA 58.577 58.577 58.354 0.223 RESID 70 (L): CB 41.451 41.451 41.888 -0.437 RESID 70 (L): H 8.262 8.262 8.410 -0.148 RESID 71 (L): N 119.025 119.025 118.397 0.628 RESID 71 (L): HA 4.122 4.122 4.158 -0.036 RESID 71 (L): C 180.508 180.508 179.396 1.112 RESID 71 (L): CA 58.220 58.220 58.030 0.190 RESID 71 (L): CB 40.824 40.824 41.666 -0.842 RESID 71 (L): H 8.462 8.462 8.209 0.253 RESID 72 (E): N 120.884 120.884 118.176 2.708 RESID 72 (E): HA 4.173 4.173 4.297 -0.124 RESID 72 (E): C 179.009 179.009 178.641 0.368 RESID 72 (E): CA 59.167 59.167 58.781 0.387 RESID 72 (E): CB 29.528 29.528 29.791 -0.263 RESID 72 (E): H 8.180 8.180 7.778 0.402 RESID 73 (W): N 123.815 123.815 123.180 0.635 RESID 73 (W): HA 4.375 4.375 4.409 -0.034 RESID 73 (W): C 179.478 179.478 178.851 0.627 RESID 73 (W): CA 61.361 61.361 61.718 -0.357 RESID 73 (W): CB 27.913 27.913 29.897 -1.984 RESID 73 (W): H 8.402 8.402 8.372 0.030 RESID 74 (V): N 119.873 119.873 114.088 5.785 RESID 74 (V): HA 3.060 3.060 3.602 -0.542 RESID 74 (V): C 178.383 178.383 177.103 1.280 RESID 74 (V): CA 66.676 66.676 65.696 0.980 RESID 74 (V): CB 31.652 31.652 31.757 -0.105 RESID 74 (V): H 8.941 8.941 8.615 0.326 RESID 75 (A): N 121.564 121.564 122.580 -1.016 RESID 75 (A): HA 4.236 4.236 4.223 0.014 RESID 75 (A): C 181.503 181.503 179.784 1.719 RESID 75 (A): CA 54.882 54.882 54.312 0.570 RESID 75 (A): CB 17.722 17.722 18.810 -1.088 RESID 75 (A): H 7.948 7.948 7.811 0.137 RESID 76 (S): N 115.689 115.689 113.032 2.657 RESID 76 (S): HA 4.300 4.300 4.256 0.044 RESID 76 (S): C 174.997 174.997 175.660 -0.663 RESID 76 (S): CA 60.689 60.689 60.726 -0.037 RESID 76 (S): CB 62.845 62.845 63.109 -0.264 RESID 76 (S): H 8.033 8.033 8.000 0.033 RESID 77 (K): N 120.718 120.718 120.110 0.608 RESID 77 (K): HA 4.196 4.196 4.176 0.020 RESID 77 (K): C 175.996 175.996 176.224 -0.228 RESID 77 (K): CA 55.087 55.087 54.974 0.113 RESID 77 (K): CB 31.598 31.598 31.313 0.285 RESID 77 (K): H 7.275 7.275 7.286 -0.011 RESID 78 (N): N 115.506 115.506 117.437 -1.931 RESID 78 (N): HA 4.347 4.347 4.235 0.112 RESID 78 (N): C 174.093 174.093 173.850 0.243 RESID 78 (N): CA 54.062 54.062 54.308 -0.246 RESID 78 (N): CB 37.094 37.094 37.212 -0.117 RESID 78 (N): H 8.044 8.044 7.902 0.142 RESID 79 (I): N 118.216 118.216 118.387 -0.171 RESID 79 (I): HA 4.032 4.032 4.321 -0.289 RESID 79 (I): C 174.860 174.860 174.169 0.691 RESID 79 (I): CA 60.386 60.386 60.327 0.059 RESID 79 (I): CB 39.354 39.354 40.916 -1.562 RESID 79 (I): H 7.235 7.235 7.490 -0.255 RESID 80 (D): N 125.623 125.623 124.384 1.239 RESID 80 (D): HA 4.661 4.661 4.930 -0.269 RESID 80 (D): C 176.862 176.862 176.890 -0.028 RESID 80 (D): CA 52.630 52.630 52.575 0.055 RESID 80 (D): CB 40.613 40.613 42.037 -1.424 RESID 80 (D): H 8.397 8.397 8.628 -0.231 RESID 81 (I): N 120.855 120.855 122.632 -1.777 RESID 81 (I): HA 4.086 4.086 4.060 0.026 RESID 81 (I): C 175.942 175.942 176.332 -0.390 RESID 81 (I): CA 61.676 61.676 62.653 -0.977 RESID 81 (I): CB 38.026 38.026 37.534 0.492 RESID 81 (I): H 8.107 8.107 8.645 -0.538 RESID 82 (S): N 117.630 117.630 115.104 2.526 RESID 82 (S): HA 4.296 4.296 4.379 -0.083 RESID 82 (S): C 174.374 174.374 174.336 0.038 RESID 82 (S): CA 59.630 59.630 59.572 0.059 RESID 82 (S): CB 63.682 63.682 63.810 -0.128 RESID 82 (S): H 8.487 8.487 8.385 0.102 RESID 83 (K): N 123.270 123.270 121.182 2.088 RESID 83 (K): HA 4.642 4.642 4.753 -0.111 RESID 83 (K): C 174.067 174.067 174.916 -0.849 RESID 83 (K): CA 53.418 53.418 53.090 0.328 RESID 83 (K): CB 32.686 32.686 33.277 -0.591 RESID 83 (K): H 7.303 7.303 7.429 -0.126 RESID 84 (P): HA 4.364 4.364 4.567 -0.203 RESID 84 (P): C 177.882 177.882 177.166 0.716 RESID 84 (P): CA 63.404 63.404 63.524 -0.120 RESID 84 (P): CB 31.851 31.851 31.488 0.363 RESID 85 (G): N 110.824 110.824 107.691 3.133 RESID 85 (G): C 174.369 174.369 174.382 -0.013 RESID 85 (G): CA 45.423 45.423 44.363 1.060 RESID 85 (G): H 8.734 8.734 8.257 0.477 RESID 86 (A): N 123.451 123.451 123.462 -0.011 RESID 86 (A): HA 4.196 4.196 4.222 -0.026 RESID 86 (A): C 176.903 176.903 176.181 0.722 RESID 86 (A): CA 52.738 52.738 52.760 -0.021 RESID 86 (A): CB 19.474 19.474 19.515 -0.041 RESID 86 (A): H 7.758 7.758 7.649 0.109 RESID 87 (D): N 121.067 121.067 122.171 -1.104 RESID 87 (D): HA 4.673 4.673 4.653 0.020 RESID 87 (D): C 175.099 175.099 175.216 -0.117 RESID 87 (D): CA 53.589 53.589 53.950 -0.361 RESID 87 (D): CB 41.569 41.569 41.347 0.222 RESID 87 (D): H 8.337 8.337 8.376 -0.039 RESID 88 (V): N 122.712 122.712 122.198 0.514 RESID 88 (V): HA 4.143 4.143 3.955 0.188 RESID 88 (V): C 174.514 174.514 174.296 0.218 RESID 88 (V): CA 61.651 61.651 63.464 -1.813 RESID 88 (V): CB 32.922 32.922 31.353 1.569 RESID 88 (V): H 8.540 8.540 8.098 0.442 RESID 89 (K): N 125.461 125.461 127.721 -2.260 RESID 89 (K): HA 4.776 4.776 4.889 -0.113 RESID 89 (K): C 175.938 175.938 175.265 0.673 RESID 89 (K): CA 54.478 54.478 54.919 -0.441 RESID 89 (K): CB 34.941 34.941 36.094 -1.153 RESID 89 (K): H 8.462 8.462 7.857 0.605 RESID 90 (C): N 124.380 124.380 122.583 1.797 RESID 90 (C): HA 4.183 4.183 4.656 -0.473 RESID 90 (C): C 177.351 177.351 175.268 2.083 RESID 90 (C): CA 60.039 60.039 59.204 0.835 RESID 90 (C): CB 31.778 31.778 28.465 3.313 RESID 90 (C): H 8.317 8.317 8.797 -0.480 RESID 91 (D): N 128.191 128.191 121.582 6.609 RESID 91 (D): HA 4.424 4.424 4.226 0.198 RESID 91 (D): C 174.681 174.681 175.501 -0.820 RESID 91 (D): CA 56.060 56.060 54.828 1.232 RESID 91 (D): CB 40.807 40.807 41.479 -0.672 RESID 91 (D): H 8.561 8.561 8.675 -0.114 RESID 92 (I): N 122.766 122.766 120.297 2.469 RESID 92 (I): HA 3.879 3.879 4.096 -0.217 RESID 92 (I): C 176.680 176.680 177.743 -1.063 RESID 92 (I): CA 63.083 63.083 63.902 -0.819 RESID 92 (I): CB 38.183 38.183 38.905 -0.722 RESID 92 (I): H 9.424 9.424 7.690 1.734 RESID 93 (C): N 117.960 117.960 113.878 4.082 RESID 93 (C): HA 4.622 4.622 4.763 -0.141 RESID 93 (C): C 176.641 176.641 174.767 1.874 RESID 93 (C): CA 58.994 58.994 57.771 1.223 RESID 93 (C): CB 30.841 30.841 27.372 3.469 RESID 93 (C): H 8.272 8.272 8.207 0.065 RESID 94 (H): N 114.083 114.083 115.797 -1.714 RESID 94 (H): HA 4.642 4.642 4.256 0.386 RESID 94 (H): CA 56.845 56.845 57.293 -0.448 RESID 94 (H): CB 26.048 26.048 26.632 -0.584 RESID 94 (H): H 7.147 7.147 8.277 -1.130 RESID 95 (Y): N 122.437 122.437 119.633 2.804 RESID 95 (Y): HA 4.848 4.848 4.671 0.177 RESID 95 (Y): C 173.495 173.495 174.388 -0.893 RESID 95 (Y): CA 57.345 57.345 57.078 0.267 RESID 95 (Y): CB 39.716 39.716 38.596 1.119 RESID 95 (Y): H 8.587 8.587 7.725 0.862 RESID 96 (P): HA 4.568 4.568 4.509 0.059 RESID 96 (P): C 175.398 175.398 176.130 -0.732 RESID 96 (P): CA 62.599 62.599 63.128 -0.529 RESID 96 (P): CB 31.939 31.939 31.998 -0.059 RESID 97 (I): N 123.907 123.907 123.279 0.628 RESID 97 (I): HA 4.004 4.004 4.298 -0.294 RESID 97 (I): C 175.667 175.667 175.659 0.008 RESID 97 (I): CA 60.285 60.285 59.898 0.387 RESID 97 (I): CB 38.237 38.237 37.879 0.358 RESID 97 (I): H 8.293 8.293 8.190 0.103 RESID 98 (Q): N 127.110 127.110 125.868 1.242 RESID 98 (Q): HA 4.474 4.474 4.582 -0.108 RESID 98 (Q): C 174.202 174.202 175.467 -1.265 RESID 98 (Q): CA 54.365 54.365 54.000 0.365 RESID 98 (Q): CB 30.049 30.049 30.367 -0.318 RESID 98 (Q): H 8.797 8.797 8.117 0.680 RESID 99 (F): N 121.948 121.948 125.184 -3.236 RESID 99 (F): HA 4.537 4.537 4.393 0.144 RESID 99 (F): C 175.135 175.135 175.854 -0.719 RESID 99 (F): CA 57.737 57.737 59.233 -1.496 RESID 99 (F): CB 40.166 40.166 37.373 2.793 RESID 99 (F): H 8.324 8.324 8.972 -0.648 RESID 100 (K): N 122.365 122.365 119.990 2.375 RESID 100 (K): HA 4.317 4.317 3.711 0.606 RESID 100 (K): C 175.645 175.645 175.665 -0.020 RESID 100 (K): CA 56.193 56.193 57.709 -1.516 RESID 100 (K): CB 33.126 33.126 31.422 1.704 RESID 100 (K): H 8.327 8.327 8.256 0.071 N HA C CA CB H RESID 21 (N): -1.341 0.020 -0.186 -0.032 -0.697 0.383 RESID 22 (E): -2.848 0.051 -1.123 -0.689 0.179 0.005 RESID 23 (E): 2.941 0.386 0.410 -2.056 1.338 -0.597 RESID 24 (T): 2.703 -0.105 0.138 -0.700 0.132 0.434 RESID 25 (D): 3.530 -0.174 1.619 1.045 -1.540 0.775 RESID 26 (T): -2.957 -0.390 1.145 0.398 -1.250 -0.147 RESID 27 (A): -2.181 -0.028 1.434 0.781 -0.165 0.143 RESID 28 (T): 3.251 -0.403 1.677 0.448 -0.766 0.319 RESID 29 (F): 2.018 -0.207 -0.591 -0.665 -1.627 -1.265 RESID 30 (N): 2.771 -0.268 -0.776 -0.150 -0.663 -0.316 RESID 31 (D): -1.389 -0.005 -0.598 0.630 1.190 -0.379 RESID 32 (D): -1.239 0.050 0.801 -0.045 0.825 0.153 RESID 33 (A): 4.949 -0.365 0.496 0.595 -1.923 1.023 RESID 34 (P): ----- 0.046 -0.279 -0.531 0.150 ----- RESID 35 (S): 0.423 -0.007 0.661 -0.334 -0.317 -0.055 RESID 36 (G): 5.770 ----- 1.379 0.677 ----- 1.014 RESID 37 (A): -1.599 -0.183 0.734 0.325 0.790 0.233 RESID 38 (T): -3.755 -0.129 -0.365 -1.041 2.219 0.176 RESID 39 (C): -0.726 -0.417 1.517 -0.929 3.720 -0.161 RESID 40 (R): 0.031 0.162 -0.982 0.017 0.830 0.659 RESID 41 (I): 4.449 0.055 -0.448 0.593 -1.771 1.337 RESID 42 (C): 2.139 0.002 0.839 1.573 1.808 0.275 RESID 43 (R): -2.126 0.145 -1.089 0.544 -0.544 -0.249 RESID 44 (G): 3.626 ----- 0.693 -0.285 ----- 1.292 RESID 45 (E): -2.888 -0.152 1.402 -0.461 0.818 -0.074 RESID 46 (A): 0.269 -0.151 0.257 0.870 0.280 0.768 RESID 47 (T): -1.491 0.111 1.598 0.095 0.937 -0.070 RESID 48 (E): 1.812 -0.282 1.035 1.089 -0.150 0.231 RESID 49 (D): -3.696 -0.061 -0.967 -0.508 -1.310 0.446 RESID 50 (N): 1.008 0.006 -2.180 -0.623 -2.154 -0.702 RESID 51 (P): ----- -0.165 1.297 -0.457 -0.630 ----- RESID 52 (L): -0.360 -0.763 -0.147 -0.544 -2.452 -0.018 RESID 53 (F): 5.008 -0.120 1.593 -0.182 0.622 0.846 RESID 54 (H): 0.569 0.761 ----- -1.805 0.250 0.861 RESID 55 (P): ----- -0.123 -1.267 -0.252 0.681 ----- RESID 56 (C): 2.767 0.370 0.317 0.532 0.108 0.077 RESID 57 (K): 0.124 -0.061 -0.466 -0.266 0.431 -0.266 RESID 58 (C): 7.299 -0.150 -0.012 4.471 4.184 0.223 RESID 59 (R): 2.619 0.496 0.506 -2.185 3.007 0.465 RESID 60 (G): 0.388 ----- 1.243 0.781 ----- 0.447 RESID 61 (S): ----- 0.016 -0.497 -0.370 -0.007 ----- RESID 62 (I): -2.262 0.335 -2.015 -1.576 0.561 -0.199 RESID 63 (K): -0.036 -0.417 -0.249 0.396 2.546 -0.789 RESID 64 (Y): -5.089 0.350 1.051 -1.338 2.557 1.182 RESID 65 (M): -1.700 0.835 1.376 0.359 1.170 0.930 RESID 66 (H): 2.205 0.111 ----- 1.320 1.576 0.269 RESID 67 (E): -0.394 -0.414 0.297 -0.459 -0.094 0.307 RESID 68 (S): -1.714 -0.099 1.584 -1.113 -1.067 0.270 RESID 69 (C): 2.407 -0.205 -0.053 0.129 2.882 -1.455 RESID 70 (L): -0.225 0.210 0.123 0.223 -0.437 -0.148 RESID 71 (L): 0.628 -0.036 1.112 0.190 -0.842 0.253 RESID 72 (E): 2.708 -0.124 0.368 0.387 -0.263 0.402 RESID 73 (W): 0.635 -0.034 0.627 -0.357 -1.984 0.030 RESID 74 (V): 5.785 -0.542 1.280 0.980 -0.105 0.326 RESID 75 (A): -1.016 0.014 1.719 0.570 -1.088 0.137 RESID 76 (S): 2.657 0.044 -0.663 -0.037 -0.264 0.033 RESID 77 (K): 0.608 0.020 -0.228 0.113 0.285 -0.011 RESID 78 (N): -1.931 0.112 0.243 -0.246 -0.117 0.142 RESID 79 (I): -0.171 -0.289 0.691 0.059 -1.562 -0.255 RESID 80 (D): 1.239 -0.269 -0.028 0.055 -1.424 -0.231 RESID 81 (I): -1.777 0.026 -0.390 -0.977 0.492 -0.538 RESID 82 (S): 2.526 -0.083 0.038 0.059 -0.128 0.102 RESID 83 (K): 2.088 -0.111 -0.849 0.328 -0.591 -0.126 RESID 84 (P): ----- -0.203 0.716 -0.120 0.363 ----- RESID 85 (G): 3.133 ----- -0.013 1.060 ----- 0.477 RESID 86 (A): -0.011 -0.026 0.722 -0.021 -0.041 0.109 RESID 87 (D): -1.104 0.020 -0.117 -0.361 0.222 -0.039 RESID 88 (V): 0.514 0.188 0.218 -1.813 1.569 0.442 RESID 89 (K): -2.260 -0.113 0.673 -0.441 -1.153 0.605 RESID 90 (C): 1.797 -0.473 2.083 0.835 3.313 -0.480 RESID 91 (D): 6.609 0.198 -0.820 1.232 -0.672 -0.114 RESID 92 (I): 2.469 -0.217 -1.063 -0.819 -0.722 1.734 RESID 93 (C): 4.082 -0.141 1.874 1.223 3.469 0.065 RESID 94 (H): -1.714 0.386 ----- -0.448 -0.584 -1.130 RESID 95 (Y): 2.804 0.177 -0.893 0.267 1.119 0.862 RESID 96 (P): ----- 0.059 -0.732 -0.529 -0.059 ----- RESID 97 (I): 0.628 -0.294 0.008 0.387 0.358 0.103 RESID 98 (Q): 1.242 -0.108 -1.265 0.365 -0.318 0.680 RESID 99 (F): -3.236 0.144 -0.719 -1.496 2.793 -0.648 RESID 100 (K): 2.375 0.606 -0.020 -1.516 1.704 0.071 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 75 Average Difference: -0.790 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 85 Average Difference: 0.032 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 78 Average Difference: -0.235 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 81 Average Difference: 0.032 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 77 Average Difference: -0.262 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 75 Average Difference: -0.153 +/- 0.572 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 126.912 0.748 RESID 20 (A): HA 4.316 4.316 4.109 0.207 RESID 20 (A): C 177.290 177.290 177.503 -0.213 RESID 20 (A): CA 52.150 52.150 52.676 -0.526 RESID 20 (A): CB 19.264 19.264 19.416 -0.152 RESID 20 (A): H 8.390 8.390 8.377 0.013 RESID 21 (N): N 118.023 118.023 117.745 0.278 RESID 21 (N): HA 4.611 4.611 4.445 0.166 RESID 21 (N): C 175.171 175.171 175.006 0.165 RESID 21 (N): CA 53.209 53.209 54.658 -1.449 RESID 21 (N): CB 38.804 38.804 38.777 0.027 RESID 21 (N): H 8.393 8.393 8.532 -0.139 RESID 22 (E): N 121.629 121.629 118.855 2.774 RESID 22 (E): HA 4.254 4.254 4.446 -0.192 RESID 22 (E): C 176.534 176.534 175.644 0.890 RESID 22 (E): CA 56.771 56.771 56.141 0.630 RESID 22 (E): CB 30.126 30.126 31.090 -0.964 RESID 22 (E): H 8.446 8.446 8.186 0.260 RESID 23 (E): N 121.889 121.889 123.511 -1.622 RESID 23 (E): HA 4.360 4.360 4.376 -0.016 RESID 23 (E): C 176.767 176.767 177.126 -0.359 RESID 23 (E): CA 56.591 56.591 56.868 -0.277 RESID 23 (E): CB 30.158 30.158 29.917 0.241 RESID 23 (E): H 8.448 8.448 8.958 -0.510 RESID 24 (T): N 114.661 114.661 112.369 2.292 RESID 24 (T): HA 4.319 4.319 4.298 0.021 RESID 24 (T): C 174.398 174.398 174.422 -0.024 RESID 24 (T): CA 62.010 62.010 61.593 0.417 RESID 24 (T): CB 69.692 69.692 68.029 1.663 RESID 24 (T): H 8.142 8.142 7.841 0.301 RESID 25 (D): N 122.994 122.994 123.405 -0.411 RESID 25 (D): HA 4.674 4.674 4.653 0.021 RESID 25 (D): C 176.497 176.497 175.411 1.086 RESID 25 (D): CA 54.449 54.449 54.501 -0.052 RESID 25 (D): CB 41.153 41.153 41.621 -0.468 RESID 25 (D): H 8.444 8.444 7.945 0.499 RESID 26 (T): N 114.547 114.547 114.228 0.319 RESID 26 (T): HA 4.231 4.231 4.528 -0.297 RESID 26 (T): C 174.566 174.566 172.581 1.985 RESID 26 (T): CA 62.002 62.002 61.013 0.989 RESID 26 (T): CB 69.434 69.434 70.530 -1.096 RESID 26 (T): H 8.090 8.090 8.080 0.010 RESID 27 (A): N 126.213 126.213 124.937 1.276 RESID 27 (A): HA 4.323 4.323 4.679 -0.356 RESID 27 (A): C 177.797 177.797 175.693 2.104 RESID 27 (A): CA 52.670 52.670 52.242 0.428 RESID 27 (A): CB 19.160 19.160 20.406 -1.246 RESID 27 (A): H 8.277 8.277 8.252 0.025 RESID 28 (T): N 112.647 112.647 113.830 -1.183 RESID 28 (T): HA 4.252 4.252 4.275 -0.023 RESID 28 (T): C 174.285 174.285 173.197 1.088 RESID 28 (T): CA 61.637 61.637 60.895 0.742 RESID 28 (T): CB 69.801 69.801 70.273 -0.472 RESID 28 (T): H 7.968 7.968 7.814 0.154 RESID 29 (F): N 121.941 121.941 121.976 -0.035 RESID 29 (F): HA 4.596 4.596 4.433 0.164 RESID 29 (F): C 175.273 175.273 176.512 -1.239 RESID 29 (F): CA 57.719 57.719 58.568 -0.849 RESID 29 (F): CB 39.506 39.506 38.969 0.537 RESID 29 (F): H 8.170 8.170 8.156 0.014 RESID 30 (N): N 120.233 120.233 120.468 -0.235 RESID 30 (N): HA 4.648 4.648 4.428 0.221 RESID 30 (N): C 174.482 174.482 175.186 -0.704 RESID 30 (N): CA 53.332 53.332 54.055 -0.723 RESID 30 (N): CB 39.053 39.053 38.676 0.377 RESID 30 (N): H 8.293 8.293 8.669 -0.376 RESID 31 (D): N 121.229 121.229 118.825 2.404 RESID 31 (D): HA 4.623 4.623 4.465 0.158 RESID 31 (D): C 175.789 175.789 174.498 1.291 RESID 31 (D): CA 54.089 54.089 54.586 -0.497 RESID 31 (D): CB 41.187 41.187 41.347 -0.160 RESID 31 (D): H 8.321 8.321 7.856 0.465 RESID 32 (D): N 120.919 120.919 121.846 -0.927 RESID 32 (D): HA 4.571 4.571 4.653 -0.082 RESID 32 (D): C 175.900 175.900 176.318 -0.418 RESID 32 (D): CA 54.099 54.099 54.124 -0.026 RESID 32 (D): CB 41.220 41.220 41.344 -0.124 RESID 32 (D): H 8.172 8.172 8.331 -0.159 RESID 33 (A): N 125.636 125.636 128.843 -3.207 RESID 33 (A): HA 4.312 4.312 4.287 0.025 RESID 33 (A): C 175.273 175.273 175.973 -0.700 RESID 33 (A): CA 50.244 50.244 50.899 -0.655 RESID 33 (A): CB 17.832 17.832 17.951 -0.119 RESID 33 (A): H 8.305 8.305 8.223 0.082 RESID 34 (P): HA 4.401 4.401 4.313 0.088 RESID 34 (P): C 177.252 177.252 177.148 0.104 RESID 34 (P): CA 62.260 62.260 62.876 -0.616 RESID 34 (P): CB 32.131 32.131 32.058 0.073 RESID 35 (S): N 116.284 116.284 118.779 -2.495 RESID 35 (S): HA 4.182 4.182 4.299 -0.117 RESID 35 (S): C 175.934 175.934 174.075 1.859 RESID 35 (S): CA 59.585 59.585 59.879 -0.294 RESID 35 (S): CB 62.799 62.799 61.756 1.043 RESID 35 (S): H 8.452 8.452 8.699 -0.247 RESID 36 (G): N 113.257 113.257 108.131 5.126 RESID 36 (G): C 173.991 173.991 173.380 0.611 RESID 36 (G): CA 44.949 44.949 45.501 -0.552 RESID 36 (G): H 8.801 8.801 7.879 0.922 RESID 37 (A): N 122.946 122.946 126.365 -3.419 RESID 37 (A): HA 4.159 4.159 4.263 -0.104 RESID 37 (A): C 176.558 176.558 176.096 0.462 RESID 37 (A): CA 52.459 52.459 52.750 -0.291 RESID 37 (A): CB 19.578 19.578 18.808 0.770 RESID 37 (A): H 7.470 7.470 7.398 0.072 RESID 38 (T): N 108.158 108.158 111.666 -3.508 RESID 38 (T): HA 4.553 4.553 4.579 -0.026 RESID 38 (T): C 172.739 172.739 173.889 -1.150 RESID 38 (T): CA 58.579 58.579 59.712 -1.133 RESID 38 (T): CB 73.418 73.418 70.935 2.483 RESID 38 (T): H 8.120 8.120 8.052 0.068 RESID 39 (C): N 121.920 121.920 124.037 -2.117 RESID 39 (C): HA 3.854 3.854 4.186 -0.332 RESID 39 (C): C 177.830 177.830 176.562 1.268 RESID 39 (C): CA 57.700 57.700 59.275 -1.575 RESID 39 (C): CB 31.651 31.651 27.576 4.075 RESID 39 (C): H 8.402 8.402 8.619 -0.217 RESID 40 (R): N 128.436 128.436 129.442 -1.006 RESID 40 (R): HA 4.279 4.279 4.141 0.138 RESID 40 (R): C 175.168 175.168 176.577 -1.409 RESID 40 (R): CA 57.889 57.889 58.395 -0.506 RESID 40 (R): CB 30.305 30.305 29.859 0.446 RESID 40 (R): H 9.295 9.295 8.785 0.510 RESID 41 (I): N 122.242 122.242 119.350 2.892 RESID 41 (I): HA 4.136 4.136 4.142 -0.006 RESID 41 (I): C 176.481 176.481 176.961 -0.480 RESID 41 (I): CA 63.060 63.060 62.893 0.167 RESID 41 (I): CB 38.254 38.254 39.521 -1.267 RESID 41 (I): H 8.815 8.815 7.860 0.955 RESID 42 (C): N 117.531 117.531 114.885 2.646 RESID 42 (C): HA 4.935 4.935 4.937 -0.002 RESID 42 (C): C 176.274 176.274 175.229 1.045 RESID 42 (C): CA 58.852 58.852 57.531 1.321 RESID 42 (C): CB 31.660 31.660 29.637 2.023 RESID 42 (C): H 8.106 8.106 7.746 0.360 RESID 43 (R): N 117.857 117.857 118.452 -0.595 RESID 43 (R): HA 4.221 4.221 4.064 0.157 RESID 43 (R): C 174.812 174.812 175.588 -0.776 RESID 43 (R): CA 57.538 57.538 57.130 0.408 RESID 43 (R): CB 26.652 26.652 27.142 -0.490 RESID 43 (R): H 8.136 8.136 8.244 -0.108 RESID 44 (G): N 109.745 109.745 106.141 3.604 RESID 44 (G): C 173.989 173.989 173.170 0.819 RESID 44 (G): CA 43.553 43.553 43.674 -0.121 RESID 44 (G): H 9.141 9.141 7.834 1.307 RESID 45 (E): N 118.809 118.809 123.129 -4.320 RESID 45 (E): HA 4.589 4.589 4.562 0.027 RESID 45 (E): C 178.579 178.579 177.366 1.213 RESID 45 (E): CA 55.749 55.749 56.720 -0.971 RESID 45 (E): CB 31.996 31.996 30.637 1.359 RESID 45 (E): H 8.590 8.590 8.723 -0.133 RESID 46 (A): N 124.112 124.112 123.836 0.276 RESID 46 (A): HA 4.531 4.531 4.377 0.154 RESID 46 (A): C 177.412 177.412 177.195 0.217 RESID 46 (A): CA 53.084 53.084 52.623 0.461 RESID 46 (A): CB 20.001 20.001 19.432 0.569 RESID 46 (A): H 9.026 9.026 8.418 0.608 RESID 47 (T): N 111.787 111.787 113.711 -1.924 RESID 47 (T): HA 4.680 4.680 4.600 0.080 RESID 47 (T): C 176.338 176.338 175.439 0.899 RESID 47 (T): CA 59.810 59.810 60.757 -0.947 RESID 47 (T): CB 71.694 71.694 71.818 -0.124 RESID 47 (T): H 7.804 7.804 8.013 -0.209 RESID 48 (E): N 121.604 121.604 121.943 -0.339 RESID 48 (E): HA 3.926 3.926 4.095 -0.169 RESID 48 (E): C 177.281 177.281 176.475 0.806 RESID 48 (E): CA 59.692 59.692 58.897 0.795 RESID 48 (E): CB 29.355 29.355 29.284 0.071 RESID 48 (E): H 9.009 9.009 8.998 0.011 RESID 49 (D): N 113.640 113.640 115.250 -1.610 RESID 49 (D): HA 4.649 4.649 4.725 -0.076 RESID 49 (D): C 174.999 174.999 176.083 -1.084 RESID 49 (D): CA 53.704 53.704 54.198 -0.494 RESID 49 (D): CB 41.168 41.168 41.985 -0.817 RESID 49 (D): H 8.075 8.075 7.836 0.239 RESID 50 (N): N 119.280 119.280 118.960 0.320 RESID 50 (N): HA 5.226 5.226 5.164 0.062 RESID 50 (N): C 171.070 171.070 173.235 -2.165 RESID 50 (N): CA 50.175 50.175 50.803 -0.628 RESID 50 (N): CB 38.211 38.211 39.707 -1.496 RESID 50 (N): H 7.641 7.641 7.810 -0.169 RESID 51 (P): HA 4.598 4.598 4.740 -0.142 RESID 51 (P): C 176.849 176.849 175.896 0.953 RESID 51 (P): CA 62.527 62.527 63.021 -0.494 RESID 51 (P): CB 32.930 32.930 33.418 -0.488 RESID 52 (L): N 116.653 116.653 116.583 0.070 RESID 52 (L): HA 4.583 4.583 5.435 -0.852 RESID 52 (L): C 176.268 176.268 176.298 -0.030 RESID 52 (L): CA 53.319 53.319 53.761 -0.442 RESID 52 (L): CB 43.616 43.616 46.038 -2.422 RESID 52 (L): H 8.229 8.229 8.310 -0.081 RESID 53 (F): N 120.436 120.436 115.156 5.280 RESID 53 (F): HA 5.033 5.033 4.878 0.154 RESID 53 (F): C 174.355 174.355 172.465 1.890 RESID 53 (F): CA 56.115 56.115 55.881 0.234 RESID 53 (F): CB 41.775 41.775 40.916 0.859 RESID 53 (F): H 8.923 8.923 8.008 0.915 RESID 54 (H): N 117.573 117.573 115.747 1.826 RESID 54 (H): HA 5.625 5.625 5.156 0.469 RESID 54 (H): CA 50.628 50.628 51.707 -1.079 RESID 54 (H): CB 29.486 29.486 28.851 0.635 RESID 54 (H): H 9.032 9.032 8.048 0.984 RESID 55 (P): HA 4.594 4.594 4.663 -0.069 RESID 55 (P): C 174.796 174.796 176.037 -1.241 RESID 55 (P): CA 63.614 63.614 63.570 0.044 RESID 55 (P): CB 33.489 33.489 32.720 0.769 RESID 56 (C): N 119.946 119.946 116.239 3.707 RESID 56 (C): HA 5.086 5.086 4.627 0.459 RESID 56 (C): C 173.692 173.692 173.110 0.582 RESID 56 (C): CA 57.675 57.675 57.971 -0.296 RESID 56 (C): CB 31.064 31.064 30.817 0.247 RESID 56 (C): H 8.001 8.001 7.819 0.182 RESID 57 (K): N 120.022 120.022 120.894 -0.872 RESID 57 (K): HA 4.421 4.421 4.263 0.158 RESID 57 (K): C 177.379 177.379 176.990 0.389 RESID 57 (K): CA 54.715 54.715 55.635 -0.920 RESID 57 (K): CB 32.032 32.032 30.400 1.632 RESID 57 (K): H 8.129 8.129 8.367 -0.238 RESID 58 (C): N 125.382 125.382 116.501 8.881 RESID 58 (C): HA 3.975 3.975 4.060 -0.085 RESID 58 (C): C 174.748 174.748 175.066 -0.318 RESID 58 (C): CA 64.683 64.683 59.236 5.447 RESID 58 (C): CB 30.719 30.719 26.100 4.619 RESID 58 (C): H 8.527 8.527 8.087 0.440 RESID 59 (R): N 118.835 118.835 117.812 1.023 RESID 59 (R): HA 4.397 4.397 3.833 0.564 RESID 59 (R): C 176.564 176.564 176.046 0.518 RESID 59 (R): CA 54.013 54.013 56.509 -2.496 RESID 59 (R): CB 33.554 33.554 30.642 2.912 RESID 59 (R): H 8.180 8.180 7.606 0.574 RESID 60 (G): N 108.153 108.153 107.175 0.978 RESID 60 (G): C 176.734 176.734 175.622 1.112 RESID 60 (G): CA 46.212 46.212 45.206 1.006 RESID 60 (G): H 8.617 8.617 8.188 0.429 RESID 61 (S): HA 4.324 4.324 4.333 -0.009 RESID 61 (S): C 176.156 176.156 176.789 -0.633 RESID 61 (S): CA 60.664 60.664 61.061 -0.397 RESID 61 (S): CB 62.866 62.866 62.978 -0.112 RESID 62 (I): N 114.512 114.512 116.843 -2.331 RESID 62 (I): HA 4.530 4.530 4.033 0.497 RESID 62 (I): C 173.973 173.973 175.725 -1.752 RESID 62 (I): CA 60.596 60.596 62.034 -1.438 RESID 62 (I): CB 37.616 37.616 37.076 0.540 RESID 62 (I): H 7.270 7.270 7.713 -0.443 RESID 63 (K): N 119.938 119.938 118.925 1.013 RESID 63 (K): HA 3.497 3.497 3.918 -0.421 RESID 63 (K): C 175.475 175.475 176.023 -0.548 RESID 63 (K): CA 57.972 57.972 57.526 0.446 RESID 63 (K): CB 34.642 34.642 32.640 2.002 RESID 63 (K): H 6.897 6.897 7.266 -0.369 RESID 64 (Y): N 113.838 113.838 119.330 -5.492 RESID 64 (Y): HA 5.445 5.445 5.239 0.206 RESID 64 (Y): C 176.068 176.068 174.762 1.306 RESID 64 (Y): CA 57.164 57.164 57.954 -0.790 RESID 64 (Y): CB 42.188 42.188 39.824 2.364 RESID 64 (Y): H 8.300 8.300 7.181 1.119 RESID 65 (M): N 115.571 115.571 117.848 -2.277 RESID 65 (M): HA 5.389 5.389 4.518 0.871 RESID 65 (M): C 175.847 175.847 174.581 1.266 RESID 65 (M): CA 54.978 54.978 54.447 0.531 RESID 65 (M): CB 38.759 38.759 37.718 1.041 RESID 65 (M): H 9.058 9.058 8.074 0.984 RESID 66 (H): N 122.384 122.384 121.293 1.091 RESID 66 (H): HA 5.197 5.197 5.081 0.116 RESID 66 (H): CA 57.260 57.260 56.086 1.174 RESID 66 (H): CB 32.631 32.631 31.096 1.535 RESID 66 (H): H 8.815 8.815 8.445 0.370 RESID 67 (E): N 124.765 124.765 124.737 0.028 RESID 67 (E): HA 3.835 3.835 4.318 -0.483 RESID 67 (E): C 178.256 178.256 178.413 -0.157 RESID 67 (E): CA 60.618 60.618 60.145 0.473 RESID 67 (E): CB 29.700 29.700 29.777 -0.077 RESID 67 (E): H 9.641 9.641 8.951 0.690 RESID 68 (S): N 113.370 113.370 115.671 -2.301 RESID 68 (S): HA 4.152 4.152 4.296 -0.144 RESID 68 (S): C 178.002 178.002 176.487 1.515 RESID 68 (S): CA 61.362 61.362 62.029 -0.667 RESID 68 (S): CB 61.452 61.452 63.020 -1.568 RESID 68 (S): H 8.955 8.955 8.234 0.721 RESID 69 (C): N 122.727 122.727 120.533 2.194 RESID 69 (C): HA 4.160 4.160 4.403 -0.243 RESID 69 (C): C 177.115 177.115 177.095 0.020 RESID 69 (C): CA 63.019 63.019 63.016 0.003 RESID 69 (C): CB 29.086 29.086 26.263 2.823 RESID 69 (C): H 6.920 6.920 8.386 -1.466 RESID 70 (L): N 122.241 122.241 122.172 0.069 RESID 70 (L): HA 4.347 4.347 4.203 0.144 RESID 70 (L): C 178.544 178.544 178.562 -0.018 RESID 70 (L): CA 58.577 58.577 58.380 0.197 RESID 70 (L): CB 41.451 41.451 41.936 -0.485 RESID 70 (L): H 8.262 8.262 8.622 -0.360 RESID 71 (L): N 119.025 119.025 117.678 1.347 RESID 71 (L): HA 4.122 4.122 4.199 -0.077 RESID 71 (L): C 180.508 180.508 179.074 1.434 RESID 71 (L): CA 58.220 58.220 58.334 -0.114 RESID 71 (L): CB 40.824 40.824 41.576 -0.752 RESID 71 (L): H 8.462 8.462 7.933 0.529 RESID 72 (E): N 120.884 120.884 118.562 2.322 RESID 72 (E): HA 4.173 4.173 4.314 -0.141 RESID 72 (E): C 179.009 179.009 178.665 0.344 RESID 72 (E): CA 59.167 59.167 58.537 0.630 RESID 72 (E): CB 29.528 29.528 29.876 -0.348 RESID 72 (E): H 8.180 8.180 7.572 0.608 RESID 73 (W): N 123.815 123.815 123.350 0.465 RESID 73 (W): HA 4.375 4.375 4.345 0.030 RESID 73 (W): C 179.478 179.478 178.651 0.827 RESID 73 (W): CA 61.361 61.361 61.934 -0.573 RESID 73 (W): CB 27.913 27.913 29.809 -1.896 RESID 73 (W): H 8.402 8.402 8.559 -0.157 RESID 74 (V): N 119.873 119.873 115.680 4.193 RESID 74 (V): HA 3.060 3.060 3.627 -0.567 RESID 74 (V): C 178.383 178.383 177.244 1.139 RESID 74 (V): CA 66.676 66.676 66.183 0.493 RESID 74 (V): CB 31.652 31.652 31.096 0.556 RESID 74 (V): H 8.941 8.941 8.781 0.160 RESID 75 (A): N 121.564 121.564 122.182 -0.618 RESID 75 (A): HA 4.236 4.236 4.352 -0.116 RESID 75 (A): C 181.503 181.503 180.215 1.288 RESID 75 (A): CA 54.882 54.882 54.724 0.158 RESID 75 (A): CB 17.722 17.722 18.139 -0.417 RESID 75 (A): H 7.948 7.948 7.913 0.035 RESID 76 (S): N 115.689 115.689 113.766 1.923 RESID 76 (S): HA 4.300 4.300 4.242 0.058 RESID 76 (S): C 174.997 174.997 176.104 -1.107 RESID 76 (S): CA 60.689 60.689 60.614 0.075 RESID 76 (S): CB 62.845 62.845 63.178 -0.333 RESID 76 (S): H 8.033 8.033 7.858 0.175 RESID 77 (K): N 120.718 120.718 119.269 1.449 RESID 77 (K): HA 4.196 4.196 4.119 0.077 RESID 77 (K): C 175.996 175.996 175.746 0.250 RESID 77 (K): CA 55.087 55.087 55.470 -0.383 RESID 77 (K): CB 31.598 31.598 31.563 0.035 RESID 77 (K): H 7.275 7.275 7.472 -0.197 RESID 78 (N): N 115.506 115.506 114.517 0.989 RESID 78 (N): HA 4.347 4.347 4.246 0.101 RESID 78 (N): C 174.093 174.093 174.161 -0.068 RESID 78 (N): CA 54.062 54.062 54.599 -0.537 RESID 78 (N): CB 37.094 37.094 37.223 -0.129 RESID 78 (N): H 8.044 8.044 7.812 0.232 RESID 79 (I): N 118.216 118.216 119.136 -0.920 RESID 79 (I): HA 4.032 4.032 4.331 -0.299 RESID 79 (I): C 174.860 174.860 174.513 0.347 RESID 79 (I): CA 60.386 60.386 60.482 -0.096 RESID 79 (I): CB 39.354 39.354 39.471 -0.117 RESID 79 (I): H 7.235 7.235 7.895 -0.660 RESID 80 (D): N 125.623 125.623 124.880 0.743 RESID 80 (D): HA 4.661 4.661 4.946 -0.285 RESID 80 (D): C 176.862 176.862 177.020 -0.158 RESID 80 (D): CA 52.630 52.630 52.524 0.106 RESID 80 (D): CB 40.613 40.613 42.513 -1.900 RESID 80 (D): H 8.397 8.397 8.629 -0.232 RESID 81 (I): N 120.855 120.855 123.000 -2.145 RESID 81 (I): HA 4.086 4.086 4.025 0.061 RESID 81 (I): C 175.942 175.942 176.346 -0.404 RESID 81 (I): CA 61.676 61.676 62.587 -0.911 RESID 81 (I): CB 38.026 38.026 37.506 0.520 RESID 81 (I): H 8.107 8.107 8.657 -0.550 RESID 82 (S): N 117.630 117.630 114.455 3.175 RESID 82 (S): HA 4.296 4.296 4.279 0.017 RESID 82 (S): C 174.374 174.374 174.391 -0.017 RESID 82 (S): CA 59.630 59.630 59.521 0.109 RESID 82 (S): CB 63.682 63.682 63.446 0.236 RESID 82 (S): H 8.487 8.487 8.353 0.134 RESID 83 (K): N 123.270 123.270 120.421 2.849 RESID 83 (K): HA 4.642 4.642 4.665 -0.023 RESID 83 (K): C 174.067 174.067 175.100 -1.033 RESID 83 (K): CA 53.418 53.418 53.433 -0.015 RESID 83 (K): CB 32.686 32.686 32.782 -0.096 RESID 83 (K): H 7.303 7.303 7.271 0.032 RESID 84 (P): HA 4.364 4.364 4.564 -0.200 RESID 84 (P): C 177.882 177.882 177.111 0.771 RESID 84 (P): CA 63.404 63.404 63.496 -0.092 RESID 84 (P): CB 31.851 31.851 31.502 0.349 RESID 85 (G): N 110.824 110.824 107.458 3.366 RESID 85 (G): C 174.369 174.369 174.361 0.008 RESID 85 (G): CA 45.423 45.423 44.322 1.101 RESID 85 (G): H 8.734 8.734 8.153 0.581 RESID 86 (A): N 123.451 123.451 123.499 -0.048 RESID 86 (A): HA 4.196 4.196 4.210 -0.014 RESID 86 (A): C 176.903 176.903 176.367 0.536 RESID 86 (A): CA 52.738 52.738 52.941 -0.203 RESID 86 (A): CB 19.474 19.474 19.382 0.092 RESID 86 (A): H 7.758 7.758 7.687 0.071 RESID 87 (D): N 121.067 121.067 123.171 -2.104 RESID 87 (D): HA 4.673 4.673 4.651 0.022 RESID 87 (D): C 175.099 175.099 175.135 -0.036 RESID 87 (D): CA 53.589 53.589 53.628 -0.039 RESID 87 (D): CB 41.569 41.569 41.420 0.149 RESID 87 (D): H 8.337 8.337 8.316 0.021 RESID 88 (V): N 122.712 122.712 121.971 0.741 RESID 88 (V): HA 4.143 4.143 3.978 0.165 RESID 88 (V): C 174.514 174.514 175.186 -0.672 RESID 88 (V): CA 61.651 61.651 63.451 -1.800 RESID 88 (V): CB 32.922 32.922 31.260 1.662 RESID 88 (V): H 8.540 8.540 8.125 0.415 RESID 89 (K): N 125.461 125.461 127.628 -2.167 RESID 89 (K): HA 4.776 4.776 4.830 -0.054 RESID 89 (K): C 175.938 175.938 175.501 0.437 RESID 89 (K): CA 54.478 54.478 54.764 -0.286 RESID 89 (K): CB 34.941 34.941 36.038 -1.097 RESID 89 (K): H 8.462 8.462 8.015 0.447 RESID 90 (C): N 124.380 124.380 123.436 0.944 RESID 90 (C): HA 4.183 4.183 4.851 -0.668 RESID 90 (C): C 177.351 177.351 175.626 1.725 RESID 90 (C): CA 60.039 60.039 58.481 1.558 RESID 90 (C): CB 31.778 31.778 29.789 1.989 RESID 90 (C): H 8.317 8.317 8.941 -0.624 RESID 91 (D): N 128.191 128.191 122.112 6.079 RESID 91 (D): HA 4.424 4.424 4.632 -0.208 RESID 91 (D): C 174.681 174.681 176.084 -1.403 RESID 91 (D): CA 56.060 56.060 54.930 1.130 RESID 91 (D): CB 40.807 40.807 41.042 -0.235 RESID 91 (D): H 8.561 8.561 8.666 -0.105 RESID 92 (I): N 122.766 122.766 121.093 1.673 RESID 92 (I): HA 3.879 3.879 3.901 -0.022 RESID 92 (I): C 176.680 176.680 177.556 -0.876 RESID 92 (I): CA 63.083 63.083 63.629 -0.546 RESID 92 (I): CB 38.183 38.183 38.679 -0.496 RESID 92 (I): H 9.424 9.424 7.974 1.450 RESID 93 (C): N 117.960 117.960 113.454 4.506 RESID 93 (C): HA 4.622 4.622 4.830 -0.208 RESID 93 (C): C 176.641 176.641 175.032 1.609 RESID 93 (C): CA 58.994 58.994 57.376 1.618 RESID 93 (C): CB 30.841 30.841 29.323 1.518 RESID 93 (C): H 8.272 8.272 7.849 0.423 RESID 94 (H): N 114.083 114.083 115.503 -1.420 RESID 94 (H): HA 4.642 4.642 4.338 0.304 RESID 94 (H): CA 56.845 56.845 57.756 -0.911 RESID 94 (H): CB 26.048 26.048 26.705 -0.657 RESID 94 (H): H 7.147 7.147 8.114 -0.967 RESID 95 (Y): N 122.437 122.437 120.307 2.130 RESID 95 (Y): HA 4.848 4.848 4.729 0.119 RESID 95 (Y): C 173.495 173.495 174.393 -0.898 RESID 95 (Y): CA 57.345 57.345 56.472 0.873 RESID 95 (Y): CB 39.716 39.716 38.373 1.343 RESID 95 (Y): H 8.587 8.587 7.722 0.865 RESID 96 (P): HA 4.568 4.568 4.533 0.035 RESID 96 (P): C 175.398 175.398 176.024 -0.626 RESID 96 (P): CA 62.599 62.599 63.350 -0.751 RESID 96 (P): CB 31.939 31.939 31.878 0.061 RESID 97 (I): N 123.907 123.907 125.523 -1.616 RESID 97 (I): HA 4.004 4.004 4.213 -0.209 RESID 97 (I): C 175.667 175.667 175.478 0.189 RESID 97 (I): CA 60.285 60.285 60.433 -0.148 RESID 97 (I): CB 38.237 38.237 37.354 0.883 RESID 97 (I): H 8.293 8.293 8.395 -0.102 RESID 98 (Q): N 127.110 127.110 126.622 0.488 RESID 98 (Q): HA 4.474 4.474 4.593 -0.119 RESID 98 (Q): C 174.202 174.202 176.026 -1.824 RESID 98 (Q): CA 54.365 54.365 54.089 0.276 RESID 98 (Q): CB 30.049 30.049 30.454 -0.406 RESID 98 (Q): H 8.797 8.797 8.392 0.405 RESID 99 (F): N 121.948 121.948 125.176 -3.228 RESID 99 (F): HA 4.537 4.537 4.329 0.208 RESID 99 (F): C 175.135 175.135 175.624 -0.489 RESID 99 (F): CA 57.737 57.737 57.481 0.256 RESID 99 (F): CB 40.166 40.166 37.133 3.033 RESID 99 (F): H 8.324 8.324 9.066 -0.742 RESID 100 (K): N 122.365 122.365 122.604 -0.239 RESID 100 (K): HA 4.317 4.317 4.081 0.236 RESID 100 (K): C 175.645 175.645 175.712 -0.067 RESID 100 (K): CA 56.193 56.193 56.992 -0.799 RESID 100 (K): CB 33.126 33.126 33.050 0.076 RESID 100 (K): H 8.327 8.327 8.167 0.160 N HA C CA CB H RESID 21 (N): 0.278 0.166 0.165 -1.449 0.027 -0.139 RESID 22 (E): 2.774 -0.192 0.890 0.630 -0.964 0.260 RESID 23 (E): -1.622 -0.016 -0.359 -0.277 0.241 -0.510 RESID 24 (T): 2.292 0.021 -0.024 0.417 1.663 0.301 RESID 25 (D): -0.411 0.021 1.086 -0.052 -0.468 0.499 RESID 26 (T): 0.319 -0.297 1.985 0.989 -1.096 0.010 RESID 27 (A): 1.276 -0.356 2.104 0.428 -1.246 0.025 RESID 28 (T): -1.183 -0.023 1.088 0.742 -0.472 0.154 RESID 29 (F): -0.035 0.164 -1.239 -0.849 0.537 0.014 RESID 30 (N): -0.235 0.221 -0.704 -0.723 0.377 -0.376 RESID 31 (D): 2.404 0.158 1.291 -0.497 -0.160 0.465 RESID 32 (D): -0.927 -0.082 -0.418 -0.026 -0.124 -0.159 RESID 33 (A): -3.207 0.025 -0.700 -0.655 -0.119 0.082 RESID 34 (P): ----- 0.088 0.104 -0.616 0.073 ----- RESID 35 (S): -2.495 -0.117 1.859 -0.294 1.043 -0.247 RESID 36 (G): 5.126 ----- 0.611 -0.552 ----- 0.922 RESID 37 (A): -3.419 -0.104 0.462 -0.291 0.770 0.072 RESID 38 (T): -3.508 -0.026 -1.150 -1.133 2.483 0.068 RESID 39 (C): -2.117 -0.332 1.268 -1.575 4.075 -0.217 RESID 40 (R): -1.006 0.138 -1.409 -0.506 0.446 0.510 RESID 41 (I): 2.892 -0.006 -0.480 0.167 -1.267 0.955 RESID 42 (C): 2.646 -0.002 1.045 1.321 2.023 0.360 RESID 43 (R): -0.595 0.157 -0.776 0.408 -0.490 -0.108 RESID 44 (G): 3.604 ----- 0.819 -0.121 ----- 1.307 RESID 45 (E): -4.320 0.027 1.213 -0.971 1.359 -0.133 RESID 46 (A): 0.276 0.154 0.217 0.461 0.569 0.608 RESID 47 (T): -1.924 0.080 0.899 -0.947 -0.124 -0.209 RESID 48 (E): -0.339 -0.169 0.806 0.795 0.071 0.011 RESID 49 (D): -1.610 -0.076 -1.084 -0.494 -0.817 0.239 RESID 50 (N): 0.320 0.062 -2.165 -0.628 -1.496 -0.169 RESID 51 (P): ----- -0.142 0.953 -0.494 -0.488 ----- RESID 52 (L): 0.070 -0.852 -0.030 -0.442 -2.422 -0.081 RESID 53 (F): 5.280 0.154 1.890 0.234 0.859 0.915 RESID 54 (H): 1.826 0.469 ----- -1.079 0.635 0.984 RESID 55 (P): ----- -0.069 -1.241 0.044 0.769 ----- RESID 56 (C): 3.707 0.459 0.582 -0.296 0.247 0.182 RESID 57 (K): -0.872 0.158 0.389 -0.920 1.632 -0.238 RESID 58 (C): 8.881 -0.085 -0.318 5.447 4.619 0.440 RESID 59 (R): 1.023 0.564 0.518 -2.496 2.912 0.574 RESID 60 (G): 0.978 ----- 1.112 1.006 ----- 0.429 RESID 61 (S): ----- -0.009 -0.633 -0.397 -0.112 ----- RESID 62 (I): -2.331 0.497 -1.752 -1.438 0.540 -0.443 RESID 63 (K): 1.013 -0.421 -0.548 0.446 2.002 -0.369 RESID 64 (Y): -5.492 0.206 1.306 -0.790 2.364 1.119 RESID 65 (M): -2.277 0.871 1.266 0.531 1.041 0.984 RESID 66 (H): 1.091 0.116 ----- 1.174 1.535 0.370 RESID 67 (E): 0.028 -0.483 -0.157 0.473 -0.077 0.690 RESID 68 (S): -2.301 -0.144 1.515 -0.667 -1.568 0.721 RESID 69 (C): 2.194 -0.243 0.020 0.003 2.823 -1.466 RESID 70 (L): 0.069 0.144 -0.018 0.197 -0.485 -0.360 RESID 71 (L): 1.347 -0.077 1.434 -0.114 -0.752 0.529 RESID 72 (E): 2.322 -0.141 0.344 0.630 -0.348 0.608 RESID 73 (W): 0.465 0.030 0.827 -0.573 -1.896 -0.157 RESID 74 (V): 4.193 -0.567 1.139 0.493 0.556 0.160 RESID 75 (A): -0.618 -0.116 1.288 0.158 -0.417 0.035 RESID 76 (S): 1.923 0.058 -1.107 0.075 -0.333 0.175 RESID 77 (K): 1.449 0.077 0.250 -0.383 0.035 -0.197 RESID 78 (N): 0.989 0.101 -0.068 -0.537 -0.129 0.232 RESID 79 (I): -0.920 -0.299 0.347 -0.096 -0.117 -0.660 RESID 80 (D): 0.743 -0.285 -0.158 0.106 -1.900 -0.232 RESID 81 (I): -2.145 0.061 -0.404 -0.911 0.520 -0.550 RESID 82 (S): 3.175 0.017 -0.017 0.109 0.236 0.134 RESID 83 (K): 2.849 -0.023 -1.033 -0.015 -0.096 0.032 RESID 84 (P): ----- -0.200 0.771 -0.092 0.349 ----- RESID 85 (G): 3.366 ----- 0.008 1.101 ----- 0.581 RESID 86 (A): -0.048 -0.014 0.536 -0.203 0.092 0.071 RESID 87 (D): -2.104 0.022 -0.036 -0.039 0.149 0.021 RESID 88 (V): 0.741 0.165 -0.672 -1.800 1.662 0.415 RESID 89 (K): -2.167 -0.054 0.437 -0.286 -1.097 0.447 RESID 90 (C): 0.944 -0.668 1.725 1.558 1.989 -0.624 RESID 91 (D): 6.079 -0.208 -1.403 1.130 -0.235 -0.105 RESID 92 (I): 1.673 -0.022 -0.876 -0.546 -0.496 1.450 RESID 93 (C): 4.506 -0.208 1.609 1.618 1.518 0.423 RESID 94 (H): -1.420 0.304 ----- -0.911 -0.657 -0.967 RESID 95 (Y): 2.130 0.119 -0.898 0.873 1.343 0.865 RESID 96 (P): ----- 0.035 -0.626 -0.751 0.061 ----- RESID 97 (I): -1.616 -0.209 0.189 -0.148 0.883 -0.102 RESID 98 (Q): 0.488 -0.119 -1.824 0.276 -0.406 0.405 RESID 99 (F): -3.228 0.208 -0.489 0.256 3.033 -0.742 RESID 100 (K): -0.239 0.236 -0.067 -0.799 0.076 0.160 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 75 Average Difference: -0.450 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 85 Average Difference: 0.008 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 78 Average Difference: -0.170 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 81 Average Difference: 0.075 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 77 Average Difference: -0.353 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 75 Average Difference: -0.153 +/- 0.518 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 20 (A): N 127.660 127.660 124.569 3.091 RESID 20 (A): HA 4.316 4.316 4.915 -0.599 RESID 20 (A): C 177.290 177.290 176.380 0.910 RESID 20 (A): CA 52.150 52.150 51.301 0.849 RESID 20 (A): CB 19.264 19.264 20.773 -1.509 RESID 20 (A): H 8.390 8.390 8.232 0.158 RESID 21 (N): N 118.023 118.023 116.494 1.529 RESID 21 (N): HA 4.611 4.611 4.702 -0.091 RESID 21 (N): C 175.171 175.171 174.351 0.820 RESID 21 (N): CA 53.209 53.209 53.321 -0.112 RESID 21 (N): CB 38.804 38.804 40.927 -2.123 RESID 21 (N): H 8.393 8.393 9.457 -1.064 RESID 22 (E): N 121.629 121.629 117.548 4.081 RESID 22 (E): HA 4.254 4.254 4.464 -0.210 RESID 22 (E): C 176.534 176.534 177.418 -0.884 RESID 22 (E): CA 56.771 56.771 56.855 -0.084 RESID 22 (E): CB 30.126 30.126 29.616 0.510 RESID 22 (E): H 8.446 8.446 8.261 0.185 RESID 23 (E): N 121.889 121.889 122.574 -0.685 RESID 23 (E): HA 4.360 4.360 4.142 0.218 RESID 23 (E): C 176.767 176.767 178.283 -1.516 RESID 23 (E): CA 56.591 56.591 59.485 -2.894 RESID 23 (E): CB 30.158 30.158 28.560 1.598 RESID 23 (E): H 8.448 8.448 8.943 -0.495 RESID 24 (T): N 114.661 114.661 108.439 6.222 RESID 24 (T): HA 4.319 4.319 4.195 0.124 RESID 24 (T): C 174.398 174.398 175.032 -0.634 RESID 24 (T): CA 62.010 62.010 63.865 -1.855 RESID 24 (T): CB 69.692 69.692 68.330 1.362 RESID 24 (T): H 8.142 8.142 7.950 0.192 RESID 25 (D): N 122.994 122.994 120.223 2.771 RESID 25 (D): HA 4.674 4.674 4.873 -0.199 RESID 25 (D): C 176.497 176.497 175.926 0.571 RESID 25 (D): CA 54.449 54.449 53.607 0.842 RESID 25 (D): CB 41.153 41.153 41.474 -0.321 RESID 25 (D): H 8.444 8.444 7.851 0.593 RESID 26 (T): N 114.547 114.547 113.981 0.566 RESID 26 (T): HA 4.231 4.231 4.469 -0.238 RESID 26 (T): C 174.566 174.566 174.206 0.360 RESID 26 (T): CA 62.002 62.002 62.085 -0.083 RESID 26 (T): CB 69.434 69.434 69.942 -0.508 RESID 26 (T): H 8.090 8.090 7.490 0.600 RESID 27 (A): N 126.213 126.213 125.358 0.855 RESID 27 (A): HA 4.323 4.323 4.365 -0.042 RESID 27 (A): C 177.797 177.797 175.758 2.039 RESID 27 (A): CA 52.670 52.670 51.394 1.276 RESID 27 (A): CB 19.160 19.160 19.337 -0.176 RESID 27 (A): H 8.277 8.277 7.370 0.907 RESID 28 (T): N 112.647 112.647 114.909 -2.262 RESID 28 (T): HA 4.252 4.252 3.829 0.423 RESID 28 (T): C 174.285 174.285 174.478 -0.193 RESID 28 (T): CA 61.637 61.637 63.067 -1.430 RESID 28 (T): CB 69.801 69.801 66.684 3.117 RESID 28 (T): H 7.968 7.968 7.441 0.527 RESID 29 (F): N 121.941 121.941 122.606 -0.665 RESID 29 (F): HA 4.596 4.596 4.240 0.356 RESID 29 (F): C 175.273 175.273 176.944 -1.671 RESID 29 (F): CA 57.719 57.719 59.194 -1.475 RESID 29 (F): CB 39.506 39.506 39.556 -0.049 RESID 29 (F): H 8.170 8.170 7.982 0.188 RESID 30 (N): N 120.233 120.233 119.262 0.971 RESID 30 (N): HA 4.648 4.648 4.809 -0.161 RESID 30 (N): C 174.482 174.482 173.846 0.636 RESID 30 (N): CA 53.332 53.332 52.619 0.713 RESID 30 (N): CB 39.053 39.053 40.099 -1.046 RESID 30 (N): H 8.293 8.293 8.407 -0.114 RESID 31 (D): N 121.229 121.229 119.325 1.904 RESID 31 (D): HA 4.623 4.623 4.829 -0.206 RESID 31 (D): C 175.789 175.789 176.036 -0.247 RESID 31 (D): CA 54.089 54.089 53.551 0.538 RESID 31 (D): CB 41.187 41.187 42.903 -1.716 RESID 31 (D): H 8.321 8.321 8.523 -0.202 RESID 32 (D): N 120.919 120.919 124.957 -4.038 RESID 32 (D): HA 4.571 4.571 4.660 -0.089 RESID 32 (D): C 175.900 175.900 175.356 0.544 RESID 32 (D): CA 54.099 54.099 54.239 -0.140 RESID 32 (D): CB 41.220 41.220 39.544 1.676 RESID 32 (D): H 8.172 8.172 8.694 -0.522 RESID 33 (A): N 125.636 125.636 126.204 -0.568 RESID 33 (A): HA 4.312 4.312 4.859 -0.547 RESID 33 (A): C 175.273 175.273 175.535 -0.262 RESID 33 (A): CA 50.244 50.244 50.343 -0.099 RESID 33 (A): CB 17.832 17.832 19.890 -2.058 RESID 33 (A): H 8.305 8.305 7.600 0.705 RESID 34 (P): HA 4.401 4.401 4.447 -0.046 RESID 34 (P): C 177.252 177.252 176.460 0.792 RESID 34 (P): CA 62.260 62.260 62.920 -0.660 RESID 34 (P): CB 32.131 32.131 32.571 -0.440 RESID 35 (S): N 116.284 116.284 114.939 1.345 RESID 35 (S): HA 4.182 4.182 4.485 -0.303 RESID 35 (S): C 175.934 175.934 174.864 1.070 RESID 35 (S): CA 59.585 59.585 58.510 1.075 RESID 35 (S): CB 62.799 62.799 63.505 -0.706 RESID 35 (S): H 8.452 8.452 8.252 0.200 RESID 36 (G): N 113.257 113.257 108.303 4.954 RESID 36 (G): C 173.991 173.991 173.771 0.220 RESID 36 (G): CA 44.949 44.949 44.868 0.081 RESID 36 (G): H 8.801 8.801 7.889 0.912 RESID 37 (A): N 122.946 122.946 123.604 -0.658 RESID 37 (A): HA 4.159 4.159 4.304 -0.145 RESID 37 (A): C 176.558 176.558 176.131 0.427 RESID 37 (A): CA 52.459 52.459 51.975 0.484 RESID 37 (A): CB 19.578 19.578 19.281 0.297 RESID 37 (A): H 7.470 7.470 7.417 0.053 RESID 38 (T): N 108.158 108.158 110.758 -2.600 RESID 38 (T): HA 4.553 4.553 4.668 -0.115 RESID 38 (T): C 172.739 172.739 173.669 -0.930 RESID 38 (T): CA 58.579 58.579 59.913 -1.334 RESID 38 (T): CB 73.418 73.418 71.377 2.041 RESID 38 (T): H 8.120 8.120 7.880 0.240 RESID 39 (C): N 121.920 121.920 124.479 -2.559 RESID 39 (C): HA 3.854 3.854 4.291 -0.437 RESID 39 (C): C 177.830 177.830 176.439 1.391 RESID 39 (C): CA 57.700 57.700 59.007 -1.307 RESID 39 (C): CB 31.651 31.651 29.283 2.368 RESID 39 (C): H 8.402 8.402 8.305 0.097 RESID 40 (R): N 128.436 128.436 128.128 0.308 RESID 40 (R): HA 4.279 4.279 4.083 0.196 RESID 40 (R): C 175.168 175.168 177.538 -2.370 RESID 40 (R): CA 57.889 57.889 58.583 -0.694 RESID 40 (R): CB 30.305 30.305 29.648 0.657 RESID 40 (R): H 9.295 9.295 8.603 0.692 RESID 41 (I): N 122.242 122.242 118.684 3.558 RESID 41 (I): HA 4.136 4.136 4.049 0.087 RESID 41 (I): C 176.481 176.481 177.298 -0.817 RESID 41 (I): CA 63.060 63.060 63.663 -0.602 RESID 41 (I): CB 38.254 38.254 39.062 -0.808 RESID 41 (I): H 8.815 8.815 7.961 0.854 RESID 42 (C): N 117.531 117.531 116.173 1.358 RESID 42 (C): HA 4.935 4.935 4.833 0.102 RESID 42 (C): C 176.274 176.274 174.642 1.632 RESID 42 (C): CA 58.852 58.852 57.979 0.873 RESID 42 (C): CB 31.660 31.660 28.857 2.803 RESID 42 (C): H 8.106 8.106 7.981 0.125 RESID 43 (R): N 117.857 117.857 117.040 0.817 RESID 43 (R): HA 4.221 4.221 4.119 0.102 RESID 43 (R): C 174.812 174.812 175.118 -0.306 RESID 43 (R): CA 57.538 57.538 56.640 0.898 RESID 43 (R): CB 26.652 26.652 27.139 -0.487 RESID 43 (R): H 8.136 8.136 8.084 0.052 RESID 44 (G): N 109.745 109.745 105.327 4.418 RESID 44 (G): C 173.989 173.989 173.445 0.544 RESID 44 (G): CA 43.553 43.553 43.617 -0.064 RESID 44 (G): H 9.141 9.141 7.959 1.182 RESID 45 (E): N 118.809 118.809 123.173 -4.364 RESID 45 (E): HA 4.589 4.589 4.615 -0.026 RESID 45 (E): C 178.579 178.579 177.428 1.151 RESID 45 (E): CA 55.749 55.749 56.585 -0.836 RESID 45 (E): CB 31.996 31.996 30.558 1.438 RESID 45 (E): H 8.590 8.590 8.724 -0.134 RESID 46 (A): N 124.112 124.112 125.099 -0.987 RESID 46 (A): HA 4.531 4.531 4.298 0.233 RESID 46 (A): C 177.412 177.412 177.251 0.161 RESID 46 (A): CA 53.084 53.084 52.876 0.208 RESID 46 (A): CB 20.001 20.001 19.403 0.598 RESID 46 (A): H 9.026 9.026 8.141 0.885 RESID 47 (T): N 111.787 111.787 114.178 -2.391 RESID 47 (T): HA 4.680 4.680 4.620 0.060 RESID 47 (T): C 176.338 176.338 175.045 1.293 RESID 47 (T): CA 59.810 59.810 60.237 -0.427 RESID 47 (T): CB 71.694 71.694 71.574 0.120 RESID 47 (T): H 7.804 7.804 7.986 -0.182 RESID 48 (E): N 121.604 121.604 120.599 1.005 RESID 48 (E): HA 3.926 3.926 4.149 -0.223 RESID 48 (E): C 177.281 177.281 176.265 1.016 RESID 48 (E): CA 59.692 59.692 58.824 0.868 RESID 48 (E): CB 29.355 29.355 29.370 -0.015 RESID 48 (E): H 9.009 9.009 8.788 0.221 RESID 49 (D): N 113.640 113.640 117.225 -3.585 RESID 49 (D): HA 4.649 4.649 4.695 -0.046 RESID 49 (D): C 174.999 174.999 175.590 -0.591 RESID 49 (D): CA 53.704 53.704 54.254 -0.550 RESID 49 (D): CB 41.168 41.168 42.698 -1.530 RESID 49 (D): H 8.075 8.075 7.666 0.409 RESID 50 (N): N 119.280 119.280 117.975 1.305 RESID 50 (N): HA 5.226 5.226 5.049 0.177 RESID 50 (N): C 171.070 171.070 173.539 -2.469 RESID 50 (N): CA 50.175 50.175 50.690 -0.515 RESID 50 (N): CB 38.211 38.211 38.717 -0.506 RESID 50 (N): H 7.641 7.641 7.890 -0.249 RESID 51 (P): HA 4.598 4.598 4.397 0.201 RESID 51 (P): C 176.849 176.849 175.820 1.029 RESID 51 (P): CA 62.527 62.527 63.295 -0.768 RESID 51 (P): CB 32.930 32.930 32.535 0.395 RESID 52 (L): N 116.653 116.653 118.602 -1.949 RESID 52 (L): HA 4.583 4.583 5.394 -0.811 RESID 52 (L): C 176.268 176.268 176.531 -0.263 RESID 52 (L): CA 53.319 53.319 53.961 -0.642 RESID 52 (L): CB 43.616 43.616 44.291 -0.675 RESID 52 (L): H 8.229 8.229 8.300 -0.071 RESID 53 (F): N 120.436 120.436 117.802 2.634 RESID 53 (F): HA 5.033 5.033 5.128 -0.095 RESID 53 (F): C 174.355 174.355 172.861 1.494 RESID 53 (F): CA 56.115 56.115 56.037 0.078 RESID 53 (F): CB 41.775 41.775 40.980 0.795 RESID 53 (F): H 8.923 8.923 8.191 0.732 RESID 54 (H): N 117.573 117.573 117.576 -0.003 RESID 54 (H): HA 5.625 5.625 4.947 0.678 RESID 54 (H): CA 50.628 50.628 52.057 -1.429 RESID 54 (H): CB 29.486 29.486 29.137 0.349 RESID 54 (H): H 9.032 9.032 8.055 0.977 RESID 55 (P): HA 4.594 4.594 4.587 0.007 RESID 55 (P): C 174.796 174.796 176.039 -1.243 RESID 55 (P): CA 63.614 63.614 63.933 -0.319 RESID 55 (P): CB 33.489 33.489 32.505 0.983 RESID 56 (C): N 119.946 119.946 115.545 4.401 RESID 56 (C): HA 5.086 5.086 5.013 0.073 RESID 56 (C): C 173.692 173.692 173.657 0.035 RESID 56 (C): CA 57.675 57.675 56.581 1.094 RESID 56 (C): CB 31.064 31.064 30.703 0.361 RESID 56 (C): H 8.001 8.001 7.771 0.230 RESID 57 (K): N 120.022 120.022 119.406 0.616 RESID 57 (K): HA 4.421 4.421 4.240 0.181 RESID 57 (K): C 177.379 177.379 178.159 -0.780 RESID 57 (K): CA 54.715 54.715 56.425 -1.710 RESID 57 (K): CB 32.032 32.032 32.258 -0.226 RESID 57 (K): H 8.129 8.129 8.378 -0.249 RESID 58 (C): N 125.382 125.382 115.646 9.736 RESID 58 (C): HA 3.975 3.975 4.086 -0.111 RESID 58 (C): C 174.748 174.748 174.141 0.607 RESID 58 (C): CA 64.683 64.683 60.130 4.553 RESID 58 (C): CB 30.719 30.719 25.485 5.234 RESID 58 (C): H 8.527 8.527 8.115 0.412 RESID 59 (R): N 118.835 118.835 120.131 -1.296 RESID 59 (R): HA 4.397 4.397 3.775 0.622 RESID 59 (R): C 176.564 176.564 175.884 0.680 RESID 59 (R): CA 54.013 54.013 56.634 -2.621 RESID 59 (R): CB 33.554 33.554 28.532 5.022 RESID 59 (R): H 8.180 8.180 7.941 0.239 RESID 60 (G): N 108.153 108.153 109.120 -0.967 RESID 60 (G): C 176.734 176.734 174.194 2.540 RESID 60 (G): CA 46.212 46.212 44.599 1.613 RESID 60 (G): H 8.617 8.617 7.704 0.913 RESID 61 (S): HA 4.324 4.324 4.308 0.016 RESID 61 (S): C 176.156 176.156 176.528 -0.372 RESID 61 (S): CA 60.664 60.664 61.288 -0.624 RESID 61 (S): CB 62.866 62.866 63.030 -0.164 RESID 62 (I): N 114.512 114.512 115.111 -0.599 RESID 62 (I): HA 4.530 4.530 3.831 0.699 RESID 62 (I): C 173.973 173.973 176.264 -2.291 RESID 62 (I): CA 60.596 60.596 62.484 -1.889 RESID 62 (I): CB 37.616 37.616 36.803 0.812 RESID 62 (I): H 7.270 7.270 7.829 -0.559 RESID 63 (K): N 119.938 119.938 118.090 1.848 RESID 63 (K): HA 3.497 3.497 3.913 -0.416 RESID 63 (K): C 175.475 175.475 175.706 -0.231 RESID 63 (K): CA 57.972 57.972 57.282 0.690 RESID 63 (K): CB 34.642 34.642 32.221 2.421 RESID 63 (K): H 6.897 6.897 7.693 -0.796 RESID 64 (Y): N 113.838 113.838 118.913 -5.075 RESID 64 (Y): HA 5.445 5.445 5.278 0.167 RESID 64 (Y): C 176.068 176.068 174.762 1.306 RESID 64 (Y): CA 57.164 57.164 57.523 -0.359 RESID 64 (Y): CB 42.188 42.188 40.187 2.001 RESID 64 (Y): H 8.300 8.300 7.288 1.012 RESID 65 (M): N 115.571 115.571 117.397 -1.826 RESID 65 (M): HA 5.389 5.389 4.619 0.770 RESID 65 (M): C 175.847 175.847 175.022 0.825 RESID 65 (M): CA 54.978 54.978 54.918 0.060 RESID 65 (M): CB 38.759 38.759 37.958 0.801 RESID 65 (M): H 9.058 9.058 8.281 0.777 RESID 66 (H): N 122.384 122.384 120.954 1.430 RESID 66 (H): HA 5.197 5.197 4.987 0.210 RESID 66 (H): CA 57.260 57.260 56.536 0.724 RESID 66 (H): CB 32.631 32.631 30.770 1.861 RESID 66 (H): H 8.815 8.815 8.492 0.323 RESID 67 (E): N 124.765 124.765 124.133 0.632 RESID 67 (E): HA 3.835 3.835 4.170 -0.335 RESID 67 (E): C 178.256 178.256 178.485 -0.229 RESID 67 (E): CA 60.618 60.618 60.097 0.521 RESID 67 (E): CB 29.700 29.700 29.814 -0.113 RESID 67 (E): H 9.641 9.641 8.805 0.836 RESID 68 (S): N 113.370 113.370 114.512 -1.142 RESID 68 (S): HA 4.152 4.152 4.384 -0.232 RESID 68 (S): C 178.002 178.002 176.597 1.405 RESID 68 (S): CA 61.362 61.362 61.236 0.126 RESID 68 (S): CB 61.452 61.452 63.236 -1.784 RESID 68 (S): H 8.955 8.955 8.257 0.698 RESID 69 (C): N 122.727 122.727 120.249 2.478 RESID 69 (C): HA 4.160 4.160 4.523 -0.363 RESID 69 (C): C 177.115 177.115 176.728 0.387 RESID 69 (C): CA 63.019 63.019 60.456 2.563 RESID 69 (C): CB 29.086 29.086 26.259 2.827 RESID 69 (C): H 6.920 6.920 8.355 -1.435 RESID 70 (L): N 122.241 122.241 123.984 -1.743 RESID 70 (L): HA 4.347 4.347 4.269 0.078 RESID 70 (L): C 178.544 178.544 178.452 0.092 RESID 70 (L): CA 58.577 58.577 58.070 0.507 RESID 70 (L): CB 41.451 41.451 41.988 -0.537 RESID 70 (L): H 8.262 8.262 8.287 -0.025 RESID 71 (L): N 119.025 119.025 117.548 1.477 RESID 71 (L): HA 4.122 4.122 3.930 0.192 RESID 71 (L): C 180.508 180.508 179.172 1.336 RESID 71 (L): CA 58.220 58.220 57.996 0.224 RESID 71 (L): CB 40.824 40.824 41.676 -0.852 RESID 71 (L): H 8.462 8.462 7.763 0.699 RESID 72 (E): N 120.884 120.884 119.121 1.763 RESID 72 (E): HA 4.173 4.173 4.126 0.047 RESID 72 (E): C 179.009 179.009 178.690 0.319 RESID 72 (E): CA 59.167 59.167 58.712 0.455 RESID 72 (E): CB 29.528 29.528 29.146 0.382 RESID 72 (E): H 8.180 8.180 7.738 0.442 RESID 73 (W): N 123.815 123.815 124.098 -0.283 RESID 73 (W): HA 4.375 4.375 4.411 -0.036 RESID 73 (W): C 179.478 179.478 179.014 0.464 RESID 73 (W): CA 61.361 61.361 61.662 -0.301 RESID 73 (W): CB 27.913 27.913 29.817 -1.904 RESID 73 (W): H 8.402 8.402 8.624 -0.222 RESID 74 (V): N 119.873 119.873 115.938 3.935 RESID 74 (V): HA 3.060 3.060 3.507 -0.447 RESID 74 (V): C 178.383 178.383 177.551 0.832 RESID 74 (V): CA 66.676 66.676 65.681 0.995 RESID 74 (V): CB 31.652 31.652 31.082 0.570 RESID 74 (V): H 8.941 8.941 8.753 0.188 RESID 75 (A): N 121.564 121.564 121.671 -0.107 RESID 75 (A): HA 4.236 4.236 4.561 -0.325 RESID 75 (A): C 181.503 181.503 178.818 2.685 RESID 75 (A): CA 54.882 54.882 53.827 1.055 RESID 75 (A): CB 17.722 17.722 18.396 -0.674 RESID 75 (A): H 7.948 7.948 7.607 0.341 RESID 76 (S): N 115.689 115.689 113.556 2.133 RESID 76 (S): HA 4.300 4.300 4.376 -0.076 RESID 76 (S): C 174.997 174.997 175.149 -0.152 RESID 76 (S): CA 60.689 60.689 60.269 0.420 RESID 76 (S): CB 62.845 62.845 63.068 -0.223 RESID 76 (S): H 8.033 8.033 7.686 0.347 RESID 77 (K): N 120.718 120.718 120.271 0.447 RESID 77 (K): HA 4.196 4.196 4.274 -0.078 RESID 77 (K): C 175.996 175.996 176.176 -0.180 RESID 77 (K): CA 55.087 55.087 55.483 -0.396 RESID 77 (K): CB 31.598 31.598 31.739 -0.141 RESID 77 (K): H 7.275 7.275 7.261 0.014 RESID 78 (N): N 115.506 115.506 115.280 0.226 RESID 78 (N): HA 4.347 4.347 4.313 0.034 RESID 78 (N): C 174.093 174.093 173.997 0.096 RESID 78 (N): CA 54.062 54.062 54.652 -0.590 RESID 78 (N): CB 37.094 37.094 37.296 -0.202 RESID 78 (N): H 8.044 8.044 7.992 0.052 RESID 79 (I): N 118.216 118.216 120.254 -2.038 RESID 79 (I): HA 4.032 4.032 4.243 -0.211 RESID 79 (I): C 174.860 174.860 175.293 -0.433 RESID 79 (I): CA 60.386 60.386 60.361 0.025 RESID 79 (I): CB 39.354 39.354 38.715 0.639 RESID 79 (I): H 7.235 7.235 7.479 -0.244 RESID 80 (D): N 125.623 125.623 128.477 -2.854 RESID 80 (D): HA 4.661 4.661 4.709 -0.048 RESID 80 (D): C 176.862 176.862 177.035 -0.173 RESID 80 (D): CA 52.630 52.630 52.299 0.331 RESID 80 (D): CB 40.613 40.613 40.194 0.419 RESID 80 (D): H 8.397 8.397 8.863 -0.466 RESID 81 (I): N 120.855 120.855 121.714 -0.859 RESID 81 (I): HA 4.086 4.086 3.905 0.181 RESID 81 (I): C 175.942 175.942 175.945 -0.003 RESID 81 (I): CA 61.676 61.676 61.925 -0.249 RESID 81 (I): CB 38.026 38.026 35.961 2.065 RESID 81 (I): H 8.107 8.107 7.693 0.414 RESID 82 (S): N 117.630 117.630 115.525 2.105 RESID 82 (S): HA 4.296 4.296 4.240 0.056 RESID 82 (S): C 174.374 174.374 174.792 -0.418 RESID 82 (S): CA 59.630 59.630 59.919 -0.289 RESID 82 (S): CB 63.682 63.682 63.686 -0.004 RESID 82 (S): H 8.487 8.487 7.779 0.708 RESID 83 (K): N 123.270 123.270 121.036 2.234 RESID 83 (K): HA 4.642 4.642 4.628 0.014 RESID 83 (K): C 174.067 174.067 175.308 -1.241 RESID 83 (K): CA 53.418 53.418 53.509 -0.091 RESID 83 (K): CB 32.686 32.686 32.724 -0.038 RESID 83 (K): H 7.303 7.303 7.532 -0.229 RESID 84 (P): HA 4.364 4.364 4.591 -0.227 RESID 84 (P): C 177.882 177.882 177.574 0.308 RESID 84 (P): CA 63.404 63.404 63.633 -0.229 RESID 84 (P): CB 31.851 31.851 31.585 0.265 RESID 85 (G): N 110.824 110.824 108.109 2.715 RESID 85 (G): C 174.369 174.369 174.511 -0.142 RESID 85 (G): CA 45.423 45.423 44.552 0.871 RESID 85 (G): H 8.734 8.734 8.335 0.399 RESID 86 (A): N 123.451 123.451 123.881 -0.430 RESID 86 (A): HA 4.196 4.196 4.240 -0.044 RESID 86 (A): C 176.903 176.903 176.545 0.358 RESID 86 (A): CA 52.738 52.738 52.348 0.390 RESID 86 (A): CB 19.474 19.474 19.574 -0.100 RESID 86 (A): H 7.758 7.758 7.418 0.340 RESID 87 (D): N 121.067 121.067 121.916 -0.849 RESID 87 (D): HA 4.673 4.673 4.709 -0.036 RESID 87 (D): C 175.099 175.099 176.340 -1.241 RESID 87 (D): CA 53.589 53.589 53.608 -0.019 RESID 87 (D): CB 41.569 41.569 41.024 0.545 RESID 87 (D): H 8.337 8.337 8.507 -0.170 RESID 88 (V): N 122.712 122.712 120.532 2.180 RESID 88 (V): HA 4.143 4.143 4.093 0.050 RESID 88 (V): C 174.514 174.514 174.820 -0.306 RESID 88 (V): CA 61.651 61.651 63.326 -1.675 RESID 88 (V): CB 32.922 32.922 32.454 0.468 RESID 88 (V): H 8.540 8.540 8.103 0.437 RESID 89 (K): N 125.461 125.461 127.461 -2.000 RESID 89 (K): HA 4.776 4.776 4.719 0.057 RESID 89 (K): C 175.938 175.938 175.384 0.554 RESID 89 (K): CA 54.478 54.478 54.767 -0.288 RESID 89 (K): CB 34.941 34.941 35.849 -0.908 RESID 89 (K): H 8.462 8.462 7.982 0.480 RESID 90 (C): N 124.380 124.380 122.432 1.948 RESID 90 (C): HA 4.183 4.183 4.514 -0.331 RESID 90 (C): C 177.351 177.351 175.643 1.708 RESID 90 (C): CA 60.039 60.039 59.633 0.406 RESID 90 (C): CB 31.778 31.778 29.178 2.599 RESID 90 (C): H 8.317 8.317 8.695 -0.378 RESID 91 (D): N 128.191 128.191 121.552 6.639 RESID 91 (D): HA 4.424 4.424 4.364 0.060 RESID 91 (D): C 174.681 174.681 175.598 -0.917 RESID 91 (D): CA 56.060 56.060 54.826 1.234 RESID 91 (D): CB 40.807 40.807 41.406 -0.599 RESID 91 (D): H 8.561 8.561 8.532 0.029 RESID 92 (I): N 122.766 122.766 119.492 3.274 RESID 92 (I): HA 3.879 3.879 4.184 -0.305 RESID 92 (I): C 176.680 176.680 177.170 -0.490 RESID 92 (I): CA 63.083 63.083 63.408 -0.325 RESID 92 (I): CB 38.183 38.183 39.220 -1.037 RESID 92 (I): H 9.424 9.424 7.775 1.649 RESID 93 (C): N 117.960 117.960 113.390 4.570 RESID 93 (C): HA 4.622 4.622 4.828 -0.206 RESID 93 (C): C 176.641 176.641 174.752 1.889 RESID 93 (C): CA 58.994 58.994 57.594 1.399 RESID 93 (C): CB 30.841 30.841 28.002 2.839 RESID 93 (C): H 8.272 8.272 7.759 0.513 RESID 94 (H): N 114.083 114.083 115.802 -1.719 RESID 94 (H): HA 4.642 4.642 4.240 0.402 RESID 94 (H): CA 56.845 56.845 57.430 -0.585 RESID 94 (H): CB 26.048 26.048 26.795 -0.747 RESID 94 (H): H 7.147 7.147 8.112 -0.965 RESID 95 (Y): N 122.437 122.437 119.582 2.855 RESID 95 (Y): HA 4.848 4.848 4.637 0.211 RESID 95 (Y): C 173.495 173.495 174.455 -0.960 RESID 95 (Y): CA 57.345 57.345 57.061 0.284 RESID 95 (Y): CB 39.716 39.716 38.264 1.452 RESID 95 (Y): H 8.587 8.587 7.668 0.919 RESID 96 (P): HA 4.568 4.568 4.367 0.201 RESID 96 (P): C 175.398 175.398 175.848 -0.450 RESID 96 (P): CA 62.599 62.599 63.526 -0.927 RESID 96 (P): CB 31.939 31.939 32.016 -0.077 RESID 97 (I): N 123.907 123.907 120.814 3.093 RESID 97 (I): HA 4.004 4.004 4.769 -0.765 RESID 97 (I): C 175.667 175.667 175.099 0.568 RESID 97 (I): CA 60.285 60.285 59.625 0.660 RESID 97 (I): CB 38.237 38.237 40.796 -2.559 RESID 97 (I): H 8.293 8.293 8.328 -0.035 RESID 98 (Q): N 127.110 127.110 123.681 3.429 RESID 98 (Q): HA 4.474 4.474 4.184 0.290 RESID 98 (Q): C 174.202 174.202 175.514 -1.312 RESID 98 (Q): CA 54.365 54.365 53.685 0.680 RESID 98 (Q): CB 30.049 30.049 30.560 -0.511 RESID 98 (Q): H 8.797 8.797 8.231 0.566 RESID 99 (F): N 121.948 121.948 119.910 2.038 RESID 99 (F): HA 4.537 4.537 4.584 -0.047 RESID 99 (F): C 175.135 175.135 175.372 -0.237 RESID 99 (F): CA 57.737 57.737 58.883 -1.146 RESID 99 (F): CB 40.166 40.166 39.024 1.142 RESID 99 (F): H 8.324 8.324 8.000 0.324 RESID 100 (K): N 122.365 122.365 117.326 5.039 RESID 100 (K): HA 4.317 4.317 3.770 0.547 RESID 100 (K): C 175.645 175.645 175.742 -0.097 RESID 100 (K): CA 56.193 56.193 54.351 1.842 RESID 100 (K): CB 33.126 33.126 34.442 -1.316 RESID 100 (K): H 8.327 8.327 7.376 0.951 N HA C CA CB H RESID 21 (N): 1.529 -0.091 0.820 -0.112 -2.123 -1.064 RESID 22 (E): 4.081 -0.210 -0.884 -0.084 0.510 0.185 RESID 23 (E): -0.685 0.218 -1.516 -2.894 1.598 -0.495 RESID 24 (T): 6.222 0.124 -0.634 -1.855 1.362 0.192 RESID 25 (D): 2.771 -0.199 0.571 0.842 -0.321 0.593 RESID 26 (T): 0.566 -0.238 0.360 -0.083 -0.508 0.600 RESID 27 (A): 0.855 -0.042 2.039 1.276 -0.176 0.907 RESID 28 (T): -2.262 0.423 -0.193 -1.430 3.117 0.527 RESID 29 (F): -0.665 0.356 -1.671 -1.475 -0.049 0.188 RESID 30 (N): 0.971 -0.161 0.636 0.713 -1.046 -0.114 RESID 31 (D): 1.904 -0.206 -0.247 0.538 -1.716 -0.202 RESID 32 (D): -4.038 -0.089 0.544 -0.140 1.676 -0.522 RESID 33 (A): -0.568 -0.547 -0.262 -0.099 -2.058 0.705 RESID 34 (P): ----- -0.046 0.792 -0.660 -0.440 ----- RESID 35 (S): 1.345 -0.303 1.070 1.075 -0.706 0.200 RESID 36 (G): 4.954 ----- 0.220 0.081 ----- 0.912 RESID 37 (A): -0.658 -0.145 0.427 0.484 0.297 0.053 RESID 38 (T): -2.600 -0.115 -0.930 -1.334 2.041 0.240 RESID 39 (C): -2.559 -0.437 1.391 -1.307 2.368 0.097 RESID 40 (R): 0.308 0.196 -2.370 -0.694 0.657 0.692 RESID 41 (I): 3.558 0.087 -0.817 -0.602 -0.808 0.854 RESID 42 (C): 1.358 0.102 1.632 0.873 2.803 0.125 RESID 43 (R): 0.817 0.102 -0.306 0.898 -0.487 0.052 RESID 44 (G): 4.418 ----- 0.544 -0.064 ----- 1.182 RESID 45 (E): -4.364 -0.026 1.151 -0.836 1.438 -0.134 RESID 46 (A): -0.987 0.233 0.161 0.208 0.598 0.885 RESID 47 (T): -2.391 0.060 1.293 -0.427 0.120 -0.182 RESID 48 (E): 1.005 -0.223 1.016 0.868 -0.015 0.221 RESID 49 (D): -3.585 -0.046 -0.591 -0.550 -1.530 0.409 RESID 50 (N): 1.305 0.177 -2.469 -0.515 -0.506 -0.249 RESID 51 (P): ----- 0.201 1.029 -0.768 0.395 ----- RESID 52 (L): -1.949 -0.811 -0.263 -0.642 -0.675 -0.071 RESID 53 (F): 2.634 -0.095 1.494 0.078 0.795 0.732 RESID 54 (H): -0.003 0.678 ----- -1.429 0.349 0.977 RESID 55 (P): ----- 0.007 -1.243 -0.319 0.983 ----- RESID 56 (C): 4.401 0.073 0.035 1.094 0.361 0.230 RESID 57 (K): 0.616 0.181 -0.780 -1.710 -0.226 -0.249 RESID 58 (C): 9.736 -0.111 0.607 4.553 5.234 0.412 RESID 59 (R): -1.296 0.622 0.680 -2.621 5.022 0.239 RESID 60 (G): -0.967 ----- 2.540 1.613 ----- 0.913 RESID 61 (S): ----- 0.016 -0.372 -0.624 -0.164 ----- RESID 62 (I): -0.599 0.699 -2.291 -1.889 0.812 -0.559 RESID 63 (K): 1.848 -0.416 -0.231 0.690 2.421 -0.796 RESID 64 (Y): -5.075 0.167 1.306 -0.359 2.001 1.012 RESID 65 (M): -1.826 0.770 0.825 0.060 0.801 0.777 RESID 66 (H): 1.430 0.210 ----- 0.724 1.861 0.323 RESID 67 (E): 0.632 -0.335 -0.229 0.521 -0.113 0.836 RESID 68 (S): -1.142 -0.232 1.405 0.126 -1.784 0.698 RESID 69 (C): 2.478 -0.363 0.387 2.563 2.827 -1.435 RESID 70 (L): -1.743 0.078 0.092 0.507 -0.537 -0.025 RESID 71 (L): 1.477 0.192 1.336 0.224 -0.852 0.699 RESID 72 (E): 1.763 0.047 0.319 0.455 0.382 0.442 RESID 73 (W): -0.283 -0.036 0.464 -0.301 -1.904 -0.222 RESID 74 (V): 3.935 -0.447 0.832 0.995 0.570 0.188 RESID 75 (A): -0.107 -0.325 2.685 1.055 -0.674 0.341 RESID 76 (S): 2.133 -0.076 -0.152 0.420 -0.223 0.347 RESID 77 (K): 0.447 -0.078 -0.180 -0.396 -0.141 0.014 RESID 78 (N): 0.226 0.034 0.096 -0.590 -0.202 0.052 RESID 79 (I): -2.038 -0.211 -0.433 0.025 0.639 -0.244 RESID 80 (D): -2.854 -0.048 -0.173 0.331 0.419 -0.466 RESID 81 (I): -0.859 0.181 -0.003 -0.249 2.065 0.414 RESID 82 (S): 2.105 0.056 -0.418 -0.289 -0.004 0.708 RESID 83 (K): 2.234 0.014 -1.241 -0.091 -0.038 -0.229 RESID 84 (P): ----- -0.227 0.308 -0.229 0.265 ----- RESID 85 (G): 2.715 ----- -0.142 0.871 ----- 0.399 RESID 86 (A): -0.430 -0.044 0.358 0.390 -0.100 0.340 RESID 87 (D): -0.849 -0.036 -1.241 -0.019 0.545 -0.170 RESID 88 (V): 2.180 0.050 -0.306 -1.675 0.468 0.437 RESID 89 (K): -2.000 0.057 0.554 -0.288 -0.908 0.480 RESID 90 (C): 1.948 -0.331 1.708 0.406 2.599 -0.378 RESID 91 (D): 6.639 0.060 -0.917 1.234 -0.599 0.029 RESID 92 (I): 3.274 -0.305 -0.490 -0.325 -1.037 1.649 RESID 93 (C): 4.570 -0.206 1.889 1.399 2.839 0.513 RESID 94 (H): -1.719 0.402 ----- -0.585 -0.747 -0.965 RESID 95 (Y): 2.855 0.211 -0.960 0.284 1.452 0.919 RESID 96 (P): ----- 0.201 -0.450 -0.927 -0.077 ----- RESID 97 (I): 3.093 -0.765 0.568 0.660 -2.559 -0.035 RESID 98 (Q): 3.429 0.290 -1.312 0.680 -0.511 0.566 RESID 99 (F): 2.038 -0.047 -0.237 -1.146 1.142 0.324 RESID 100 (K): 5.039 0.547 -0.097 1.842 -1.316 0.951 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 75 Average Difference: -0.878 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 85 Average Difference: 0.013 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 78 Average Difference: -0.129 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 81 Average Difference: 0.002 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 77 Average Difference: -0.343 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 75 Average Difference: -0.242 +/- 0.545 ppm