For BMRB entry 19682: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.788 -0.038 RESID 2 (H): CA 56.292 56.292 55.944 0.348 RESID 2 (H): CB 30.558 30.558 29.654 0.904 RESID 2 (H): H 8.134 8.134 8.592 -0.458 RESID 3 (M): N 123.164 123.164 121.554 1.610 RESID 3 (M): HA 4.494 4.494 4.730 -0.236 RESID 3 (M): C 176.078 176.078 176.430 -0.352 RESID 3 (M): CA 55.504 55.504 54.279 1.225 RESID 3 (M): CB 32.860 32.860 32.092 0.768 RESID 3 (M): H 8.419 8.419 8.106 0.313 RESID 4 (S): N 117.403 117.403 117.431 -0.028 RESID 4 (S): HA 4.439 4.439 4.479 -0.040 RESID 4 (S): C 175.011 175.011 175.670 -0.659 RESID 4 (S): CA 58.516 58.516 57.161 1.355 RESID 4 (S): CB 63.773 63.773 61.694 2.079 RESID 4 (S): H 8.416 8.416 7.444 0.972 RESID 5 (G): N 111.174 111.174 111.822 -0.648 RESID 5 (G): C 174.567 174.567 174.933 -0.366 RESID 5 (G): CA 45.185 45.185 45.267 -0.082 RESID 5 (G): H 8.475 8.475 7.759 0.716 RESID 6 (G): N 108.594 108.594 108.260 0.334 RESID 6 (G): C 173.781 173.781 173.974 -0.193 RESID 6 (G): CA 44.983 44.983 44.766 0.217 RESID 6 (G): H 8.274 8.274 8.133 0.141 RESID 7 (S): N 116.558 116.558 118.707 -2.149 RESID 7 (S): C 172.995 172.995 172.958 0.037 RESID 7 (S): CA 56.387 56.387 57.006 -0.619 RESID 7 (S): CB 63.508 63.508 64.196 -0.688 RESID 7 (S): H 8.220 8.220 8.139 0.081 RESID 8 (P): HA 4.454 4.454 4.540 -0.086 RESID 8 (P): C 176.864 176.864 176.743 0.121 RESID 8 (P): CA 63.349 63.349 62.587 0.763 RESID 8 (P): CB 32.010 32.010 32.372 -0.362 RESID 9 (L): N 121.497 121.497 123.973 -2.476 RESID 9 (L): HA 4.304 4.304 4.536 -0.232 RESID 9 (L): C 177.237 177.237 176.736 0.501 RESID 9 (L): CA 55.023 55.023 53.888 1.135 RESID 9 (L): CB 42.353 42.353 40.435 1.918 RESID 9 (L): H 8.196 8.196 8.542 -0.346 RESID 10 (A): N 124.964 124.964 124.293 0.671 RESID 10 (A): HA 4.402 4.402 4.364 0.038 RESID 10 (A): C 177.812 177.812 177.253 0.559 RESID 10 (A): CA 52.408 52.408 52.426 -0.018 RESID 10 (A): CB 19.238 19.238 18.256 0.982 RESID 10 (A): H 8.242 8.242 7.989 0.253 RESID 11 (T): N 112.852 112.852 119.379 -6.527 RESID 11 (T): HA 4.341 4.341 4.491 -0.150 RESID 11 (T): C 175.181 175.181 174.620 0.561 RESID 11 (T): CA 61.870 61.870 62.159 -0.289 RESID 11 (T): CB 69.622 69.622 69.853 -0.231 RESID 11 (T): H 8.081 8.081 7.940 0.141 RESID 12 (G): N 110.929 110.929 113.977 -3.048 RESID 12 (G): C 174.395 174.395 173.472 0.923 RESID 12 (G): CA 45.376 45.376 45.121 0.255 RESID 12 (G): H 8.408 8.408 8.407 0.001 RESID 13 (T): N 113.482 113.482 113.037 0.445 RESID 13 (T): HA 4.445 4.445 4.388 0.057 RESID 13 (T): C 174.889 174.889 173.758 1.131 RESID 13 (T): CA 61.816 61.816 62.292 -0.476 RESID 13 (T): CB 69.812 69.812 70.067 -0.256 RESID 13 (T): H 8.130 8.130 7.887 0.243 RESID 14 (T): N 116.080 116.080 123.426 -7.346 RESID 14 (T): HA 4.370 4.370 4.400 -0.030 RESID 14 (T): C 174.385 174.385 173.801 0.584 RESID 14 (T): CA 61.788 61.788 62.311 -0.523 RESID 14 (T): CB 69.696 69.696 68.558 1.138 RESID 14 (T): H 8.199 8.199 8.477 -0.278 RESID 15 (A): N 126.054 126.054 130.092 -4.038 RESID 15 (A): HA 4.301 4.301 4.461 -0.160 RESID 15 (A): C 177.469 177.469 176.373 1.096 RESID 15 (A): CA 52.846 52.846 51.857 0.989 RESID 15 (A): CB 19.184 19.184 18.675 0.509 RESID 15 (A): H 8.349 8.349 8.352 -0.003 RESID 16 (N): N 117.718 117.718 122.623 -4.905 RESID 16 (N): HA 4.744 4.744 4.902 -0.158 RESID 16 (N): C 175.575 175.575 174.188 1.387 RESID 16 (N): CA 53.197 53.197 53.523 -0.326 RESID 16 (N): CB 38.732 38.732 40.296 -1.564 RESID 16 (N): H 8.403 8.403 8.469 -0.066 RESID 17 (T): N 114.153 114.153 114.742 -0.589 RESID 17 (T): HA 4.312 4.312 4.532 -0.220 RESID 17 (T): C 174.799 174.799 174.920 -0.121 RESID 17 (T): CA 61.973 61.973 61.648 0.325 RESID 17 (T): CB 69.624 69.624 70.016 -0.392 RESID 17 (T): H 8.081 8.081 8.408 -0.327 RESID 18 (R): N 122.990 122.990 127.169 -4.179 RESID 18 (R): HA 4.325 4.325 4.374 -0.049 RESID 18 (R): C 176.875 176.875 176.988 -0.113 RESID 18 (R): CA 56.551 56.551 55.742 0.809 RESID 18 (R): CB 30.587 30.587 30.023 0.564 RESID 18 (R): H 8.351 8.351 8.782 -0.431 RESID 19 (G): N 109.993 109.993 111.834 -1.841 RESID 19 (G): C 174.002 174.002 174.172 -0.170 RESID 19 (G): CA 45.314 45.314 44.708 0.606 RESID 19 (G): H 8.394 8.394 8.501 -0.107 RESID 20 (A): N 123.732 123.732 127.912 -4.180 RESID 20 (A): HA 4.342 4.342 4.216 0.126 RESID 20 (A): C 178.034 178.034 177.779 0.255 RESID 20 (A): CA 52.650 52.650 52.708 -0.058 RESID 20 (A): CB 19.221 19.221 19.313 -0.092 RESID 20 (A): H 8.185 8.185 7.829 0.356 RESID 21 (S): N 114.750 114.750 119.496 -4.746 RESID 21 (S): HA 4.419 4.419 4.528 -0.109 RESID 21 (S): C 174.627 174.627 173.788 0.839 RESID 21 (S): CA 58.495 58.495 57.831 0.664 RESID 21 (S): CB 63.697 63.697 62.816 0.881 RESID 21 (S): H 8.319 8.319 8.492 -0.173 RESID 22 (Q): N 122.092 122.092 125.819 -3.727 RESID 22 (Q): HA 4.344 4.344 4.583 -0.239 RESID 22 (Q): C 175.857 175.857 176.771 -0.914 RESID 22 (Q): CA 55.775 55.775 54.887 0.888 RESID 22 (Q): CB 29.398 29.398 28.779 0.619 RESID 22 (Q): H 8.343 8.343 8.480 -0.137 RESID 23 (K): N 122.663 122.663 125.904 -3.241 RESID 23 (K): HA 4.297 4.297 4.110 0.187 RESID 23 (K): C 176.502 176.502 177.105 -0.603 RESID 23 (K): CA 56.315 56.315 58.503 -2.188 RESID 23 (K): CB 33.048 33.048 32.438 0.610 RESID 23 (K): H 8.309 8.309 8.717 -0.408 RESID 24 (K): N 123.434 123.434 119.553 3.881 RESID 24 (K): HA 4.326 4.326 4.514 -0.188 RESID 24 (K): C 177.026 177.026 177.045 -0.019 RESID 24 (K): CA 56.359 56.359 55.569 0.790 RESID 24 (K): CB 32.993 32.993 32.354 0.639 RESID 24 (K): H 8.469 8.469 7.882 0.587 RESID 25 (G): N 110.813 110.813 109.746 1.067 RESID 25 (G): C 174.476 174.476 174.643 -0.167 RESID 25 (G): CA 45.274 45.274 46.406 -1.132 RESID 25 (G): H 8.531 8.531 7.891 0.640 RESID 26 (G): N 108.690 108.690 107.302 1.388 RESID 26 (G): C 173.851 173.851 172.608 1.243 RESID 26 (G): CA 45.069 45.069 45.438 -0.369 RESID 26 (G): H 8.279 8.279 7.807 0.472 RESID 27 (E): N 121.707 121.707 121.468 0.239 RESID 27 (E): HA 4.584 4.584 4.576 0.008 RESID 27 (E): C 174.204 174.204 173.805 0.399 RESID 27 (E): CA 54.440 54.440 54.126 0.314 RESID 27 (E): CB 29.437 29.437 31.099 -1.662 RESID 27 (E): H 8.321 8.321 8.092 0.229 RESID 28 (P): HA 4.394 4.394 4.903 -0.509 RESID 28 (P): CA 62.811 62.811 61.398 1.413 RESID 28 (P): CB 32.158 32.158 32.367 -0.209 RESID 29 (P): HA 4.397 4.397 4.414 -0.017 RESID 29 (P): C 176.462 176.462 176.122 0.340 RESID 29 (P): CA 62.844 62.844 62.938 -0.094 RESID 29 (P): CB 31.961 31.961 31.317 0.644 RESID 30 (A): N 123.850 123.850 127.203 -3.353 RESID 30 (A): HA 4.274 4.274 4.377 -0.103 RESID 30 (A): C 177.368 177.368 177.274 0.094 RESID 30 (A): CA 52.257 52.257 51.968 0.289 RESID 30 (A): CB 19.237 19.237 19.546 -0.309 RESID 30 (A): H 8.290 8.290 8.362 -0.072 RESID 31 (L): N 121.430 121.430 124.047 -2.617 RESID 31 (L): HA 4.333 4.333 4.591 -0.258 RESID 31 (L): C 176.804 176.804 177.567 -0.763 RESID 31 (L): CA 55.015 55.015 53.595 1.420 RESID 31 (L): CB 42.444 42.444 43.243 -0.799 RESID 31 (L): H 8.139 8.139 8.343 -0.204 RESID 32 (I): N 123.070 123.070 120.614 2.456 RESID 32 (I): HA 4.168 4.168 4.156 0.012 RESID 32 (I): C 175.887 175.887 176.354 -0.467 RESID 32 (I): CA 60.690 60.690 61.518 -0.828 RESID 32 (I): CB 38.477 38.477 37.471 1.006 RESID 32 (I): H 8.140 8.140 8.430 -0.290 RESID 33 (V): N 124.923 124.923 122.714 2.209 RESID 33 (V): HA 4.087 4.087 4.006 0.081 RESID 33 (V): C 175.232 175.232 175.822 -0.590 RESID 33 (V): CA 61.851 61.851 63.600 -1.750 RESID 33 (V): CB 32.920 32.920 32.038 0.882 RESID 33 (V): H 8.198 8.198 8.686 -0.488 RESID 34 (D): N 125.813 125.813 116.770 9.043 RESID 34 (D): HA 4.860 4.860 4.974 -0.114 RESID 34 (D): C 174.919 174.919 174.990 -0.071 RESID 34 (D): CA 51.926 51.926 51.165 0.761 RESID 34 (D): CB 41.504 41.504 40.389 1.115 RESID 34 (D): H 8.336 8.336 7.954 0.382 RESID 35 (P): HA 4.364 4.364 4.395 -0.031 RESID 35 (P): C 177.091 177.091 177.225 -0.134 RESID 35 (P): CA 63.514 63.514 63.937 -0.423 RESID 35 (P): CB 32.173 32.173 32.148 0.025 RESID 36 (L): N 119.977 119.977 118.204 1.773 RESID 36 (L): HA 4.256 4.256 4.606 -0.350 RESID 36 (L): C 177.479 177.479 177.842 -0.363 RESID 36 (L): CA 55.226 55.226 55.416 -0.189 RESID 36 (L): CB 41.635 41.635 42.215 -0.580 RESID 36 (L): H 8.316 8.316 7.944 0.372 RESID 37 (M): N 120.231 120.231 118.678 1.553 RESID 37 (M): HA 4.326 4.326 4.533 -0.207 RESID 37 (M): C 175.171 175.171 174.708 0.463 RESID 37 (M): CA 55.160 55.160 55.503 -0.343 RESID 37 (M): CB 32.514 32.514 33.789 -1.275 RESID 37 (M): H 7.893 7.893 7.671 0.222 RESID 38 (K): N 122.361 122.361 125.860 -3.499 RESID 38 (K): HA 4.160 4.160 4.536 -0.376 RESID 38 (K): C 175.837 175.837 175.112 0.725 RESID 38 (K): CA 56.105 56.105 56.511 -0.406 RESID 38 (K): CB 33.214 33.214 34.046 -0.832 RESID 38 (K): H 7.929 7.929 8.374 -0.445 RESID 39 (Y): N 120.347 120.347 124.635 -4.288 RESID 39 (Y): HA 4.570 4.570 4.404 0.166 RESID 39 (Y): C 174.325 174.325 175.258 -0.933 RESID 39 (Y): CA 57.424 57.424 58.831 -1.407 RESID 39 (Y): CB 38.609 38.609 37.270 1.339 RESID 39 (Y): H 8.020 8.020 8.813 -0.793 RESID 40 (I): N 119.688 119.688 121.857 -2.169 RESID 40 (I): HA 3.975 3.975 4.163 -0.188 RESID 40 (I): C 175.181 175.181 174.705 0.476 RESID 40 (I): CA 58.580 58.580 59.238 -0.658 RESID 40 (I): CB 39.694 39.694 41.066 -1.373 RESID 40 (I): H 8.000 8.000 7.734 0.266 RESID 41 (C): N 129.049 129.049 127.253 1.796 RESID 41 (C): HA 3.972 3.972 4.450 -0.478 RESID 41 (C): C 177.197 177.197 176.396 0.801 RESID 41 (C): CA 59.057 59.057 57.682 1.375 RESID 41 (C): CB 31.374 31.374 25.554 5.820 RESID 41 (C): H 7.990 7.990 8.485 -0.495 RESID 42 (H): N 127.633 127.633 127.365 0.268 RESID 42 (H): HA 4.132 4.132 4.218 -0.086 RESID 42 (H): C 174.385 174.385 176.434 -2.049 RESID 42 (H): CA 57.991 57.991 58.809 -0.818 RESID 42 (H): CB 28.700 28.700 29.642 -0.942 RESID 42 (H): H 8.933 8.933 8.241 0.692 RESID 43 (I): N 119.482 119.482 119.987 -0.505 RESID 43 (I): HA 4.165 4.165 3.863 0.302 RESID 43 (I): C 176.673 176.673 177.094 -0.421 RESID 43 (I): CA 62.122 62.122 63.793 -1.671 RESID 43 (I): CB 38.334 38.334 38.291 0.042 RESID 43 (I): H 8.944 8.944 8.273 0.671 RESID 44 (C): N 117.996 117.996 115.254 2.742 RESID 44 (C): HA 4.884 4.884 4.842 0.042 RESID 44 (C): C 176.008 176.008 175.651 0.357 RESID 44 (C): CA 59.001 59.001 57.900 1.101 RESID 44 (C): CB 31.055 31.055 27.961 3.094 RESID 44 (C): H 8.221 8.221 8.111 0.110 RESID 45 (N): N 117.410 117.410 116.884 0.526 RESID 45 (N): HA 4.387 4.387 4.275 0.112 RESID 45 (N): C 173.893 173.893 173.987 -0.094 RESID 45 (N): CA 55.014 55.014 54.977 0.037 RESID 45 (N): CB 37.854 37.854 37.446 0.408 RESID 45 (N): H 8.040 8.040 8.440 -0.400 RESID 46 (R): N 117.127 117.127 118.131 -1.004 RESID 46 (R): HA 4.720 4.720 4.566 0.154 RESID 46 (R): C 176.865 176.865 175.934 0.931 RESID 46 (R): CA 55.427 55.427 54.691 0.736 RESID 46 (R): CB 34.152 34.152 33.663 0.488 RESID 46 (R): H 8.201 8.201 7.372 0.829 RESID 47 (G): N 109.334 109.334 110.294 -0.960 RESID 47 (G): C 173.670 173.670 174.342 -0.672 RESID 47 (G): CA 45.017 45.017 44.271 0.746 RESID 47 (G): H 8.902 8.902 8.750 0.152 RESID 48 (D): N 117.908 117.908 121.856 -3.948 RESID 48 (D): HA 4.700 4.700 4.317 0.383 RESID 48 (D): C 173.871 173.871 176.638 -2.767 RESID 48 (D): CA 52.409 52.409 57.279 -4.870 RESID 48 (D): CB 40.859 40.859 40.865 -0.006 RESID 48 (D): H 8.046 8.046 7.811 0.235 RESID 49 (V): N 117.921 117.921 119.641 -1.720 RESID 49 (V): HA 3.703 3.703 4.297 -0.594 RESID 49 (V): C 177.096 177.096 176.473 0.623 RESID 49 (V): CA 62.491 62.491 60.767 1.724 RESID 49 (V): CB 29.423 29.423 31.468 -2.045 RESID 49 (V): H 8.772 8.772 7.382 1.390 RESID 50 (E): N 120.434 120.434 127.111 -6.677 RESID 50 (E): HA 3.832 3.832 4.136 -0.304 RESID 50 (E): C 178.779 178.779 178.353 0.426 RESID 50 (E): CA 59.920 59.920 59.506 0.414 RESID 50 (E): CB 29.137 29.137 29.666 -0.529 RESID 50 (E): H 9.047 9.047 9.058 -0.011 RESID 51 (E): N 119.158 119.158 118.734 0.424 RESID 51 (E): HA 4.307 4.307 4.212 0.095 RESID 51 (E): C 177.358 177.358 177.040 0.318 RESID 51 (E): CA 58.256 58.256 58.169 0.087 RESID 51 (E): CB 28.225 28.225 29.110 -0.885 RESID 51 (E): H 9.822 9.822 8.842 0.980 RESID 52 (S): N 116.430 116.430 114.091 2.339 RESID 52 (S): HA 4.716 4.716 4.625 0.091 RESID 52 (S): C 172.309 172.309 172.812 -0.503 RESID 52 (S): CA 57.745 57.745 57.828 -0.083 RESID 52 (S): CB 64.494 64.494 63.751 0.743 RESID 52 (S): H 8.291 8.291 7.715 0.576 RESID 53 (M): N 121.812 121.812 123.466 -1.654 RESID 53 (M): HA 4.577 4.577 4.986 -0.409 RESID 53 (M): C 174.385 174.385 175.310 -0.925 RESID 53 (M): CA 54.784 54.784 55.375 -0.591 RESID 53 (M): CB 33.410 33.410 33.433 -0.023 RESID 53 (M): H 7.648 7.648 7.213 0.435 RESID 54 (L): N 128.167 128.167 127.858 0.309 RESID 54 (L): HA 4.248 4.248 4.614 -0.366 RESID 54 (L): C 175.111 175.111 175.179 -0.068 RESID 54 (L): CA 53.623 53.623 53.570 0.053 RESID 54 (L): CB 43.759 43.759 44.189 -0.430 RESID 54 (L): H 9.007 9.007 8.733 0.274 RESID 55 (L): N 122.173 122.173 122.574 -0.401 RESID 55 (L): HA 4.805 4.805 5.277 -0.472 RESID 55 (L): C 176.260 176.260 176.343 -0.083 RESID 55 (L): CA 53.247 53.247 53.351 -0.104 RESID 55 (L): CB 43.273 43.273 43.590 -0.318 RESID 55 (L): H 8.139 8.139 8.204 -0.065 RESID 56 (C): N 126.541 126.541 128.463 -1.922 RESID 56 (C): HA 4.726 4.726 4.691 0.035 RESID 56 (C): C 177.671 177.671 176.425 1.246 RESID 56 (C): CA 60.220 60.220 59.052 1.168 RESID 56 (C): CB 31.083 31.083 26.648 4.434 RESID 56 (C): H 8.996 8.996 8.955 0.041 RESID 57 (D): N 130.338 130.338 129.472 0.866 RESID 57 (D): HA 4.667 4.667 4.417 0.250 RESID 57 (D): C 176.159 176.159 177.587 -1.428 RESID 57 (D): CA 57.457 57.457 56.900 0.557 RESID 57 (D): CB 42.201 42.201 41.112 1.089 RESID 57 (D): H 9.373 9.373 8.666 0.707 RESID 58 (G): N 114.137 114.137 106.509 7.628 RESID 58 (G): C 174.801 174.801 173.228 1.573 RESID 58 (G): CA 45.982 45.982 44.432 1.550 RESID 58 (G): H 10.023 10.023 8.313 1.710 RESID 59 (C): N 120.775 120.775 117.646 3.129 RESID 59 (C): HA 4.891 4.891 4.578 0.313 RESID 59 (C): C 175.564 175.564 172.511 3.053 RESID 59 (C): CA 58.741 58.741 58.637 0.104 RESID 59 (C): CB 33.079 33.079 29.522 3.557 RESID 59 (C): H 8.132 8.132 7.384 0.748 RESID 60 (D): N 119.232 119.232 121.222 -1.990 RESID 60 (D): HA 4.689 4.689 4.866 -0.177 RESID 60 (D): C 174.738 174.738 174.060 0.678 RESID 60 (D): CA 56.465 56.465 54.805 1.660 RESID 60 (D): CB 41.041 41.041 41.898 -0.857 RESID 60 (D): H 8.085 8.085 8.434 -0.349 RESID 61 (D): N 121.704 121.704 123.530 -1.826 RESID 61 (D): HA 4.849 4.849 4.827 0.022 RESID 61 (D): C 175.454 175.454 174.663 0.791 RESID 61 (D): CA 55.493 55.493 54.595 0.898 RESID 61 (D): CB 42.194 42.194 43.588 -1.394 RESID 61 (D): H 8.703 8.703 8.278 0.425 RESID 62 (S): N 113.381 113.381 118.253 -4.872 RESID 62 (S): HA 5.703 5.703 5.365 0.338 RESID 62 (S): C 173.821 173.821 173.715 0.106 RESID 62 (S): CA 56.165 56.165 58.447 -2.281 RESID 62 (S): CB 65.275 65.275 63.876 1.399 RESID 62 (S): H 8.313 8.313 8.839 -0.526 RESID 63 (Y): N 120.467 120.467 124.792 -4.325 RESID 63 (Y): HA 5.351 5.351 4.637 0.714 RESID 63 (Y): C 175.393 175.393 174.609 0.784 RESID 63 (Y): CA 56.687 56.687 56.831 -0.144 RESID 63 (Y): CB 44.326 44.326 42.096 2.230 RESID 63 (Y): H 8.815 8.815 8.978 -0.163 RESID 64 (H): N 121.957 121.957 120.857 1.100 RESID 64 (H): HA 4.850 4.850 5.128 -0.278 RESID 64 (H): C 178.559 178.559 177.015 1.544 RESID 64 (H): CA 57.490 57.490 55.233 2.257 RESID 64 (H): CB 31.036 31.036 32.132 -1.096 RESID 64 (H): H 9.276 9.276 8.208 1.068 RESID 65 (T): N 113.100 113.100 117.321 -4.221 RESID 65 (T): HA 3.603 3.603 3.818 -0.215 RESID 65 (T): C 176.824 176.824 175.927 0.897 RESID 65 (T): CA 64.805 64.805 65.490 -0.685 RESID 65 (T): CB 66.441 66.441 68.520 -2.079 RESID 65 (T): H 8.832 8.832 8.203 0.629 RESID 66 (F): N 111.288 111.288 119.748 -8.460 RESID 66 (F): HA 4.725 4.725 4.345 0.380 RESID 66 (F): C 176.846 176.846 177.473 -0.627 RESID 66 (F): CA 56.215 56.215 60.710 -4.495 RESID 66 (F): CB 37.430 37.430 38.000 -0.570 RESID 66 (F): H 6.541 6.541 7.761 -1.220 RESID 67 (C): N 123.228 123.228 115.276 7.952 RESID 67 (C): HA 4.493 4.493 4.444 0.049 RESID 67 (C): C 174.627 174.627 175.141 -0.514 RESID 67 (C): CA 62.136 62.136 59.384 2.752 RESID 67 (C): CB 30.603 30.603 26.529 4.074 RESID 67 (C): H 7.384 7.384 8.208 -0.824 RESID 68 (L): N 119.645 119.645 120.955 -1.310 RESID 68 (L): HA 4.127 4.127 4.460 -0.333 RESID 68 (L): C 174.738 174.738 175.368 -0.630 RESID 68 (L): CA 55.011 55.011 54.195 0.816 RESID 68 (L): CB 44.123 44.123 43.244 0.879 RESID 68 (L): H 6.514 6.514 7.279 -0.765 RESID 69 (L): N 119.803 119.803 122.488 -2.685 RESID 69 (L): HA 4.683 4.683 4.753 -0.070 RESID 69 (L): C 174.879 174.879 175.695 -0.816 RESID 69 (L): CA 51.217 51.217 52.900 -1.683 RESID 69 (L): CB 44.335 44.335 41.822 2.513 RESID 69 (L): H 8.050 8.050 8.366 -0.316 RESID 70 (P): HA 5.034 5.034 4.860 0.174 RESID 70 (P): CA 62.045 62.045 60.940 1.105 RESID 70 (P): CB 33.033 33.033 31.546 1.487 RESID 71 (P): HA 4.448 4.448 4.665 -0.217 RESID 71 (P): C 177.632 177.632 177.005 0.627 RESID 71 (P): CA 62.988 62.988 62.960 0.028 RESID 71 (P): CB 32.129 32.129 32.290 -0.161 RESID 72 (L): N 121.033 121.033 124.896 -3.863 RESID 72 (L): HA 4.646 4.646 4.137 0.509 RESID 72 (L): C 177.983 177.983 177.581 0.402 RESID 72 (L): CA 54.037 54.037 54.954 -0.917 RESID 72 (L): CB 43.384 43.384 40.282 3.102 RESID 72 (L): H 7.660 7.660 7.838 -0.178 RESID 73 (T): N 112.645 112.645 118.939 -6.294 RESID 73 (T): HA 4.289 4.289 4.067 0.222 RESID 73 (T): C 174.305 174.305 174.875 -0.570 RESID 73 (T): CA 62.324 62.324 64.561 -2.237 RESID 73 (T): CB 69.019 69.019 69.041 -0.022 RESID 73 (T): H 8.694 8.694 8.328 0.366 RESID 74 (S): N 114.234 114.234 116.861 -2.627 RESID 74 (S): HA 4.584 4.584 4.595 -0.011 RESID 74 (S): C 172.833 172.833 173.499 -0.666 RESID 74 (S): CA 56.827 56.827 57.491 -0.664 RESID 74 (S): CB 64.678 64.678 64.871 -0.193 RESID 74 (S): H 7.503 7.503 7.685 -0.182 RESID 75 (I): N 123.720 123.720 125.437 -1.717 RESID 75 (I): HA 4.079 4.079 4.215 -0.136 RESID 75 (I): C 174.819 174.819 174.533 0.286 RESID 75 (I): CA 58.608 58.608 57.687 0.921 RESID 75 (I): CB 37.788 37.788 36.833 0.955 RESID 75 (I): H 8.498 8.498 8.272 0.226 RESID 76 (P): HA 4.408 4.408 4.405 0.003 RESID 76 (P): C 176.339 176.339 176.486 -0.147 RESID 76 (P): CA 63.004 63.004 63.304 -0.300 RESID 76 (P): CB 32.136 32.136 32.071 0.065 RESID 77 (K): N 121.662 121.662 124.735 -3.073 RESID 77 (K): HA 4.335 4.335 4.167 0.168 RESID 77 (K): C 177.278 177.278 177.621 -0.343 RESID 77 (K): CA 56.298 56.298 57.359 -1.061 RESID 77 (K): CB 32.777 32.777 32.562 0.215 RESID 77 (K): H 8.516 8.516 8.523 -0.007 RESID 78 (G): N 110.250 110.250 107.614 2.636 RESID 78 (G): C 172.995 172.995 173.550 -0.555 RESID 78 (G): CA 44.546 44.546 44.442 0.104 RESID 78 (G): H 8.150 8.150 7.731 0.419 RESID 79 (E): N 121.820 121.820 119.495 2.325 RESID 79 (E): HA 4.369 4.369 4.182 0.187 RESID 79 (E): C 175.847 175.847 175.999 -0.152 RESID 79 (E): CA 56.977 56.977 56.898 0.079 RESID 79 (E): CB 30.638 30.638 29.975 0.663 RESID 79 (E): H 8.342 8.342 8.401 -0.059 RESID 80 (W): N 126.690 126.690 127.283 -0.593 RESID 80 (W): HA 4.514 4.514 4.760 -0.246 RESID 80 (W): C 172.733 172.733 174.465 -1.732 RESID 80 (W): CA 59.568 59.568 57.480 2.088 RESID 80 (W): CB 30.409 30.409 30.354 0.055 RESID 80 (W): H 9.370 9.370 8.776 0.594 RESID 81 (L): N 125.572 125.572 128.317 -2.745 RESID 81 (L): HA 5.021 5.021 4.165 0.856 RESID 81 (L): C 174.617 174.617 175.638 -1.021 RESID 81 (L): CA 51.434 51.434 52.719 -1.285 RESID 81 (L): CB 44.860 44.860 42.621 2.239 RESID 81 (L): H 6.540 6.540 7.881 -1.341 RESID 82 (C): N 125.868 125.868 121.056 4.812 RESID 82 (C): HA 3.529 3.529 3.546 -0.017 RESID 82 (C): C 172.652 172.652 175.545 -2.893 RESID 82 (C): CA 56.562 56.562 55.020 1.542 RESID 82 (C): CB 29.544 29.544 26.322 3.222 RESID 82 (C): H 9.086 9.086 7.907 1.179 RESID 83 (P): HA 4.068 4.068 3.951 0.117 RESID 83 (P): C 178.541 178.541 178.648 -0.107 RESID 83 (P): CA 65.267 65.267 65.472 -0.205 RESID 83 (P): CB 32.209 32.209 31.756 0.453 RESID 84 (R): N 117.140 117.140 119.035 -1.895 RESID 84 (R): HA 4.197 4.197 4.093 0.104 RESID 84 (R): C 177.983 177.983 177.058 0.925 RESID 84 (R): CA 58.537 58.537 58.706 -0.170 RESID 84 (R): CB 30.815 30.815 29.674 1.141 RESID 84 (R): H 8.041 8.041 8.352 -0.311 RESID 85 (C): N 123.417 123.417 115.193 8.224 RESID 85 (C): HA 3.903 3.903 4.338 -0.435 RESID 85 (C): C 177.298 177.298 175.933 1.365 RESID 85 (C): CA 64.168 64.168 59.471 4.697 RESID 85 (C): CB 30.038 30.038 27.402 2.636 RESID 85 (C): H 8.210 8.210 7.664 0.546 RESID 86 (V): N 118.037 118.037 118.600 -0.563 RESID 86 (V): HA 3.640 3.640 3.673 -0.033 RESID 86 (V): C 176.623 176.623 177.013 -0.390 RESID 86 (V): CA 64.508 64.508 65.082 -0.574 RESID 86 (V): CB 31.802 31.802 31.713 0.089 RESID 86 (V): H 7.951 7.951 7.614 0.337 RESID 87 (V): N 119.227 119.227 119.465 -0.238 RESID 87 (V): HA 3.976 3.976 3.917 0.059 RESID 87 (V): C 176.774 176.774 174.868 1.906 RESID 87 (V): CA 63.182 63.182 62.163 1.019 RESID 87 (V): CB 32.210 32.210 29.531 2.679 RESID 87 (V): H 7.255 7.255 7.306 -0.051 RESID 88 (E): N 122.469 122.469 124.793 -2.324 RESID 88 (E): HA 4.199 4.199 4.556 -0.357 RESID 88 (E): C 176.623 176.623 175.490 1.133 RESID 88 (E): CA 56.950 56.950 55.131 1.819 RESID 88 (E): CB 30.090 30.090 31.572 -1.482 RESID 88 (E): H 7.986 7.986 7.870 0.116 RESID 89 (E): N 121.343 121.343 119.669 1.674 RESID 89 (E): HA 4.189 4.189 4.463 -0.274 RESID 89 (E): C 176.744 176.744 177.563 -0.819 RESID 89 (E): CA 56.956 56.956 54.737 2.219 RESID 89 (E): CB 29.912 29.912 31.104 -1.192 RESID 89 (E): H 8.168 8.168 8.352 -0.184 RESID 90 (V): N 120.127 120.127 121.551 -1.424 RESID 90 (V): HA 4.084 4.084 3.724 0.360 RESID 90 (V): C 176.290 176.290 176.342 -0.052 RESID 90 (V): CA 62.592 62.592 64.885 -2.293 RESID 90 (V): CB 32.527 32.527 31.833 0.694 RESID 90 (V): H 8.027 8.027 8.373 -0.346 RESID 91 (S): N 118.678 118.678 115.836 2.842 RESID 91 (S): HA 4.439 4.439 4.517 -0.078 RESID 91 (S): C 173.932 173.932 173.877 0.055 RESID 91 (S): CA 58.189 58.189 58.294 -0.105 RESID 91 (S): CB 63.706 63.706 62.377 1.329 RESID 91 (S): H 8.222 8.222 8.025 0.197 RESID 92 (K): N 124.547 124.547 126.101 -1.554 RESID 92 (K): HA 4.607 4.607 4.511 0.096 RESID 92 (K): C 174.395 174.395 176.465 -2.070 RESID 92 (K): CA 54.272 54.272 54.090 0.181 RESID 92 (K): CB 32.646 32.646 31.851 0.795 RESID 92 (K): H 8.165 8.165 7.820 0.345 RESID 93 (P): HA 4.419 4.419 4.544 -0.125 RESID 93 (P): C 176.194 176.194 175.886 0.308 RESID 93 (P): CA 63.418 63.418 63.124 0.294 RESID 93 (P): CB 31.896 31.896 30.349 1.547 N HA C CA CB H RESID 3 (M): 1.610 -0.236 -0.352 1.225 0.768 0.313 RESID 4 (S): -0.028 -0.040 -0.659 1.355 2.079 0.972 RESID 5 (G): -0.648 ----- -0.366 -0.082 ----- 0.716 RESID 6 (G): 0.334 ----- -0.193 0.217 ----- 0.141 RESID 7 (S): -2.149 ----- 0.037 -0.619 -0.688 0.081 RESID 8 (P): ----- -0.086 0.121 0.763 -0.362 ----- RESID 9 (L): -2.476 -0.232 0.501 1.135 1.918 -0.346 RESID 10 (A): 0.671 0.038 0.559 -0.018 0.982 0.253 RESID 11 (T): -6.527 -0.150 0.561 -0.289 -0.231 0.141 RESID 12 (G): -3.048 ----- 0.923 0.255 ----- 0.001 RESID 13 (T): 0.445 0.057 1.131 -0.476 -0.256 0.243 RESID 14 (T): -7.346 -0.030 0.584 -0.523 1.138 -0.278 RESID 15 (A): -4.038 -0.160 1.096 0.989 0.509 -0.003 RESID 16 (N): -4.905 -0.158 1.387 -0.326 -1.564 -0.066 RESID 17 (T): -0.589 -0.220 -0.121 0.325 -0.392 -0.327 RESID 18 (R): -4.179 -0.049 -0.113 0.809 0.564 -0.431 RESID 19 (G): -1.841 ----- -0.170 0.606 ----- -0.107 RESID 20 (A): -4.180 0.126 0.255 -0.058 -0.092 0.356 RESID 21 (S): -4.746 -0.109 0.839 0.664 0.881 -0.173 RESID 22 (Q): -3.727 -0.239 -0.914 0.888 0.619 -0.137 RESID 23 (K): -3.241 0.187 -0.603 -2.188 0.610 -0.408 RESID 24 (K): 3.881 -0.188 -0.019 0.790 0.639 0.587 RESID 25 (G): 1.067 ----- -0.167 -1.132 ----- 0.640 RESID 26 (G): 1.388 ----- 1.243 -0.369 ----- 0.472 RESID 27 (E): 0.239 0.008 0.399 0.314 -1.662 0.229 RESID 28 (P): ----- -0.509 ----- 1.413 -0.209 ----- RESID 29 (P): ----- -0.017 0.340 -0.094 0.644 ----- RESID 30 (A): -3.353 -0.103 0.094 0.289 -0.309 -0.072 RESID 31 (L): -2.617 -0.258 -0.763 1.420 -0.799 -0.204 RESID 32 (I): 2.456 0.012 -0.467 -0.828 1.006 -0.290 RESID 33 (V): 2.209 0.081 -0.590 -1.750 0.882 -0.488 RESID 34 (D): 9.043 -0.114 -0.071 0.761 1.115 0.382 RESID 35 (P): ----- -0.031 -0.134 -0.423 0.025 ----- RESID 36 (L): 1.773 -0.350 -0.363 -0.189 -0.580 0.372 RESID 37 (M): 1.553 -0.207 0.463 -0.343 -1.275 0.222 RESID 38 (K): -3.499 -0.376 0.725 -0.406 -0.832 -0.445 RESID 39 (Y): -4.288 0.166 -0.933 -1.407 1.339 -0.793 RESID 40 (I): -2.169 -0.188 0.476 -0.658 -1.373 0.266 RESID 41 (C): 1.796 -0.478 0.801 1.375 5.820 -0.495 RESID 42 (H): 0.268 -0.086 -2.049 -0.818 -0.942 0.692 RESID 43 (I): -0.505 0.302 -0.421 -1.671 0.042 0.671 RESID 44 (C): 2.742 0.042 0.357 1.101 3.094 0.110 RESID 45 (N): 0.526 0.112 -0.094 0.037 0.408 -0.400 RESID 46 (R): -1.004 0.154 0.931 0.736 0.488 0.829 RESID 47 (G): -0.960 ----- -0.672 0.746 ----- 0.152 RESID 48 (D): -3.948 0.383 -2.767 -4.870 -0.006 0.235 RESID 49 (V): -1.720 -0.594 0.623 1.724 -2.045 1.390 RESID 50 (E): -6.677 -0.304 0.426 0.414 -0.529 -0.011 RESID 51 (E): 0.424 0.095 0.318 0.087 -0.885 0.980 RESID 52 (S): 2.339 0.091 -0.503 -0.083 0.743 0.576 RESID 53 (M): -1.654 -0.409 -0.925 -0.591 -0.023 0.435 RESID 54 (L): 0.309 -0.366 -0.068 0.053 -0.430 0.274 RESID 55 (L): -0.401 -0.472 -0.083 -0.104 -0.318 -0.065 RESID 56 (C): -1.922 0.035 1.246 1.168 4.434 0.041 RESID 57 (D): 0.866 0.250 -1.428 0.557 1.089 0.707 RESID 58 (G): 7.628 ----- 1.573 1.550 ----- 1.710 RESID 59 (C): 3.129 0.313 3.053 0.104 3.557 0.748 RESID 60 (D): -1.990 -0.177 0.678 1.660 -0.857 -0.349 RESID 61 (D): -1.826 0.022 0.791 0.898 -1.394 0.425 RESID 62 (S): -4.872 0.338 0.106 -2.281 1.399 -0.526 RESID 63 (Y): -4.325 0.714 0.784 -0.144 2.230 -0.163 RESID 64 (H): 1.100 -0.278 1.544 2.257 -1.096 1.068 RESID 65 (T): -4.221 -0.215 0.897 -0.685 -2.079 0.629 RESID 66 (F): -8.460 0.380 -0.627 -4.495 -0.570 -1.220 RESID 67 (C): 7.952 0.049 -0.514 2.752 4.074 -0.824 RESID 68 (L): -1.310 -0.333 -0.630 0.816 0.879 -0.765 RESID 69 (L): -2.685 -0.070 -0.816 -1.683 2.513 -0.316 RESID 70 (P): ----- 0.174 ----- 1.105 1.487 ----- RESID 71 (P): ----- -0.217 0.627 0.028 -0.161 ----- RESID 72 (L): -3.863 0.509 0.402 -0.917 3.102 -0.178 RESID 73 (T): -6.294 0.222 -0.570 -2.237 -0.022 0.366 RESID 74 (S): -2.627 -0.011 -0.666 -0.664 -0.193 -0.182 RESID 75 (I): -1.717 -0.136 0.286 0.921 0.955 0.226 RESID 76 (P): ----- 0.003 -0.147 -0.300 0.065 ----- RESID 77 (K): -3.073 0.168 -0.343 -1.061 0.215 -0.007 RESID 78 (G): 2.636 ----- -0.555 0.104 ----- 0.419 RESID 79 (E): 2.325 0.187 -0.152 0.079 0.663 -0.059 RESID 80 (W): -0.593 -0.246 -1.732 2.088 0.055 0.594 RESID 81 (L): -2.745 0.856 -1.021 -1.285 2.239 -1.341 RESID 82 (C): 4.812 -0.017 -2.893 1.542 3.222 1.179 RESID 83 (P): ----- 0.117 -0.107 -0.205 0.453 ----- RESID 84 (R): -1.895 0.104 0.925 -0.170 1.141 -0.311 RESID 85 (C): 8.224 -0.435 1.365 4.697 2.636 0.546 RESID 86 (V): -0.563 -0.033 -0.390 -0.574 0.089 0.337 RESID 87 (V): -0.238 0.059 1.906 1.019 2.679 -0.051 RESID 88 (E): -2.324 -0.357 1.133 1.819 -1.482 0.116 RESID 89 (E): 1.674 -0.274 -0.819 2.219 -1.192 -0.184 RESID 90 (V): -1.424 0.360 -0.052 -2.293 0.694 -0.346 RESID 91 (S): 2.842 -0.078 0.055 -0.105 1.329 0.197 RESID 92 (K): -1.554 0.096 -2.070 0.181 0.795 0.345 RESID 93 (P): ----- -0.125 0.308 0.294 1.547 ----- DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 82 Average Difference: 0.838 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 100 Average Difference: 0.038 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 89 Average Difference: -0.031 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 92 Average Difference: -0.101 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 83 Average Difference: -0.553 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 83 Average Difference: -0.115 +/- 0.538 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.346 0.404 RESID 2 (H): CA 56.292 56.292 56.511 -0.219 RESID 2 (H): CB 30.558 30.558 28.910 1.648 RESID 2 (H): H 8.134 8.134 8.035 0.099 RESID 3 (M): N 123.164 123.164 118.552 4.612 RESID 3 (M): HA 4.494 4.494 4.599 -0.105 RESID 3 (M): C 176.078 176.078 176.708 -0.630 RESID 3 (M): CA 55.504 55.504 54.846 0.658 RESID 3 (M): CB 32.860 32.860 32.622 0.238 RESID 3 (M): H 8.419 8.419 8.030 0.389 RESID 4 (S): N 117.403 117.403 115.211 2.192 RESID 4 (S): HA 4.439 4.439 4.337 0.102 RESID 4 (S): C 175.011 175.011 176.537 -1.526 RESID 4 (S): CA 58.516 58.516 59.194 -0.678 RESID 4 (S): CB 63.773 63.773 63.320 0.453 RESID 4 (S): H 8.416 8.416 7.986 0.430 RESID 5 (G): N 111.174 111.174 111.160 0.014 RESID 5 (G): C 174.567 174.567 175.721 -1.154 RESID 5 (G): CA 45.185 45.185 45.308 -0.123 RESID 5 (G): H 8.475 8.475 8.584 -0.109 RESID 6 (G): N 108.594 108.594 111.722 -3.128 RESID 6 (G): C 173.781 173.781 174.634 -0.853 RESID 6 (G): CA 44.983 44.983 45.583 -0.600 RESID 6 (G): H 8.274 8.274 8.000 0.274 RESID 7 (S): N 116.558 116.558 119.536 -2.978 RESID 7 (S): C 172.995 172.995 172.930 0.065 RESID 7 (S): CA 56.387 56.387 55.102 1.285 RESID 7 (S): CB 63.508 63.508 64.159 -0.651 RESID 7 (S): H 8.220 8.220 7.962 0.258 RESID 8 (P): HA 4.454 4.454 4.477 -0.023 RESID 8 (P): C 176.864 176.864 175.908 0.956 RESID 8 (P): CA 63.349 63.349 62.875 0.474 RESID 8 (P): CB 32.010 32.010 30.647 1.363 RESID 9 (L): N 121.497 121.497 124.131 -2.634 RESID 9 (L): HA 4.304 4.304 4.295 0.009 RESID 9 (L): C 177.237 177.237 176.857 0.380 RESID 9 (L): CA 55.023 55.023 54.372 0.651 RESID 9 (L): CB 42.353 42.353 40.466 1.887 RESID 9 (L): H 8.196 8.196 7.909 0.287 RESID 10 (A): N 124.964 124.964 127.073 -2.109 RESID 10 (A): HA 4.402 4.402 4.560 -0.158 RESID 10 (A): C 177.812 177.812 177.577 0.235 RESID 10 (A): CA 52.408 52.408 51.415 0.993 RESID 10 (A): CB 19.238 19.238 19.142 0.096 RESID 10 (A): H 8.242 8.242 8.367 -0.125 RESID 11 (T): N 112.852 112.852 113.395 -0.543 RESID 11 (T): HA 4.341 4.341 4.281 0.060 RESID 11 (T): C 175.181 175.181 174.488 0.693 RESID 11 (T): CA 61.870 61.870 62.335 -0.465 RESID 11 (T): CB 69.622 69.622 67.776 1.846 RESID 11 (T): H 8.081 8.081 7.650 0.431 RESID 12 (G): N 110.929 110.929 114.008 -3.079 RESID 12 (G): C 174.395 174.395 173.391 1.004 RESID 12 (G): CA 45.376 45.376 45.398 -0.022 RESID 12 (G): H 8.408 8.408 8.031 0.377 RESID 13 (T): N 113.482 113.482 118.723 -5.241 RESID 13 (T): HA 4.445 4.445 4.536 -0.091 RESID 13 (T): C 174.889 174.889 174.978 -0.089 RESID 13 (T): CA 61.816 61.816 61.891 -0.075 RESID 13 (T): CB 69.812 69.812 69.393 0.419 RESID 13 (T): H 8.130 8.130 7.978 0.152 RESID 14 (T): N 116.080 116.080 119.267 -3.187 RESID 14 (T): HA 4.370 4.370 4.415 -0.045 RESID 14 (T): C 174.385 174.385 174.351 0.034 RESID 14 (T): CA 61.788 61.788 61.050 0.738 RESID 14 (T): CB 69.696 69.696 68.200 1.496 RESID 14 (T): H 8.199 8.199 8.138 0.061 RESID 15 (A): N 126.054 126.054 128.074 -2.020 RESID 15 (A): HA 4.301 4.301 4.206 0.095 RESID 15 (A): C 177.469 177.469 177.190 0.279 RESID 15 (A): CA 52.846 52.846 52.095 0.751 RESID 15 (A): CB 19.184 19.184 18.785 0.399 RESID 15 (A): H 8.349 8.349 7.840 0.509 RESID 16 (N): N 117.718 117.718 122.525 -4.807 RESID 16 (N): HA 4.744 4.744 4.749 -0.005 RESID 16 (N): C 175.575 175.575 175.498 0.077 RESID 16 (N): CA 53.197 53.197 52.708 0.489 RESID 16 (N): CB 38.732 38.732 39.299 -0.567 RESID 16 (N): H 8.403 8.403 8.134 0.269 RESID 17 (T): N 114.153 114.153 113.490 0.663 RESID 17 (T): HA 4.312 4.312 4.285 0.027 RESID 17 (T): C 174.799 174.799 174.540 0.259 RESID 17 (T): CA 61.973 61.973 62.285 -0.312 RESID 17 (T): CB 69.624 69.624 68.270 1.354 RESID 17 (T): H 8.081 8.081 8.395 -0.314 RESID 18 (R): N 122.990 122.990 126.477 -3.487 RESID 18 (R): HA 4.325 4.325 4.094 0.231 RESID 18 (R): C 176.875 176.875 177.249 -0.374 RESID 18 (R): CA 56.551 56.551 55.825 0.725 RESID 18 (R): CB 30.587 30.587 29.744 0.843 RESID 18 (R): H 8.351 8.351 8.044 0.307 RESID 19 (G): N 109.993 109.993 106.424 3.569 RESID 19 (G): C 174.002 174.002 174.070 -0.068 RESID 19 (G): CA 45.314 45.314 44.831 0.483 RESID 19 (G): H 8.394 8.394 8.761 -0.367 RESID 20 (A): N 123.732 123.732 121.768 1.964 RESID 20 (A): HA 4.342 4.342 4.381 -0.039 RESID 20 (A): C 178.034 178.034 177.673 0.361 RESID 20 (A): CA 52.650 52.650 51.798 0.852 RESID 20 (A): CB 19.221 19.221 19.705 -0.484 RESID 20 (A): H 8.185 8.185 7.758 0.427 RESID 21 (S): N 114.750 114.750 117.864 -3.114 RESID 21 (S): HA 4.419 4.419 4.315 0.104 RESID 21 (S): C 174.627 174.627 175.224 -0.597 RESID 21 (S): CA 58.495 58.495 59.016 -0.521 RESID 21 (S): CB 63.697 63.697 63.442 0.255 RESID 21 (S): H 8.319 8.319 8.437 -0.118 RESID 22 (Q): N 122.092 122.092 123.524 -1.432 RESID 22 (Q): HA 4.344 4.344 4.417 -0.073 RESID 22 (Q): C 175.857 175.857 175.794 0.063 RESID 22 (Q): CA 55.775 55.775 54.976 0.799 RESID 22 (Q): CB 29.398 29.398 28.838 0.560 RESID 22 (Q): H 8.343 8.343 8.706 -0.363 RESID 23 (K): N 122.663 122.663 122.176 0.487 RESID 23 (K): HA 4.297 4.297 4.244 0.053 RESID 23 (K): C 176.502 176.502 176.114 0.388 RESID 23 (K): CA 56.315 56.315 56.487 -0.172 RESID 23 (K): CB 33.048 33.048 30.660 2.388 RESID 23 (K): H 8.309 8.309 8.072 0.237 RESID 24 (K): N 123.434 123.434 121.050 2.384 RESID 24 (K): HA 4.326 4.326 4.567 -0.241 RESID 24 (K): C 177.026 177.026 176.869 0.157 RESID 24 (K): CA 56.359 56.359 55.776 0.583 RESID 24 (K): CB 32.993 32.993 32.851 0.142 RESID 24 (K): H 8.469 8.469 8.097 0.372 RESID 25 (G): N 110.813 110.813 110.447 0.366 RESID 25 (G): C 174.476 174.476 174.046 0.430 RESID 25 (G): CA 45.274 45.274 45.232 0.042 RESID 25 (G): H 8.531 8.531 8.460 0.071 RESID 26 (G): N 108.690 108.690 110.513 -1.823 RESID 26 (G): C 173.851 173.851 172.782 1.069 RESID 26 (G): CA 45.069 45.069 44.452 0.617 RESID 26 (G): H 8.279 8.279 7.606 0.673 RESID 27 (E): N 121.707 121.707 117.798 3.909 RESID 27 (E): HA 4.584 4.584 4.084 0.500 RESID 27 (E): C 174.204 174.204 174.312 -0.108 RESID 27 (E): CA 54.440 54.440 56.286 -1.846 RESID 27 (E): CB 29.437 29.437 28.742 0.695 RESID 27 (E): H 8.321 8.321 8.415 -0.094 RESID 28 (P): HA 4.394 4.394 4.448 -0.054 RESID 28 (P): CA 62.811 62.811 62.218 0.593 RESID 28 (P): CB 32.158 32.158 31.751 0.407 RESID 29 (P): HA 4.397 4.397 4.202 0.195 RESID 29 (P): C 176.462 176.462 176.646 -0.184 RESID 29 (P): CA 62.844 62.844 64.174 -1.331 RESID 29 (P): CB 31.961 31.961 31.865 0.096 RESID 30 (A): N 123.850 123.850 119.380 4.470 RESID 30 (A): HA 4.274 4.274 4.384 -0.110 RESID 30 (A): C 177.368 177.368 176.455 0.913 RESID 30 (A): CA 52.257 52.257 52.048 0.209 RESID 30 (A): CB 19.237 19.237 19.992 -0.755 RESID 30 (A): H 8.290 8.290 7.781 0.509 RESID 31 (L): N 121.430 121.430 123.175 -1.745 RESID 31 (L): HA 4.333 4.333 4.430 -0.097 RESID 31 (L): C 176.804 176.804 177.799 -0.995 RESID 31 (L): CA 55.015 55.015 54.819 0.196 RESID 31 (L): CB 42.444 42.444 42.682 -0.238 RESID 31 (L): H 8.139 8.139 8.399 -0.260 RESID 32 (I): N 123.070 123.070 120.925 2.145 RESID 32 (I): HA 4.168 4.168 3.877 0.291 RESID 32 (I): C 175.887 175.887 175.621 0.266 RESID 32 (I): CA 60.690 60.690 61.193 -0.503 RESID 32 (I): CB 38.477 38.477 37.121 1.356 RESID 32 (I): H 8.140 8.140 8.287 -0.147 RESID 33 (V): N 124.923 124.923 122.226 2.697 RESID 33 (V): HA 4.087 4.087 4.029 0.058 RESID 33 (V): C 175.232 175.232 175.635 -0.403 RESID 33 (V): CA 61.851 61.851 62.460 -0.609 RESID 33 (V): CB 32.920 32.920 32.949 -0.029 RESID 33 (V): H 8.198 8.198 7.753 0.445 RESID 34 (D): N 125.813 125.813 124.567 1.246 RESID 34 (D): HA 4.860 4.860 4.620 0.240 RESID 34 (D): C 174.919 174.919 175.459 -0.540 RESID 34 (D): CA 51.926 51.926 53.927 -2.001 RESID 34 (D): CB 41.504 41.504 41.851 -0.347 RESID 34 (D): H 8.336 8.336 8.510 -0.174 RESID 35 (P): HA 4.364 4.364 4.480 -0.116 RESID 35 (P): C 177.091 177.091 176.717 0.374 RESID 35 (P): CA 63.514 63.514 63.574 -0.060 RESID 35 (P): CB 32.173 32.173 32.137 0.036 RESID 36 (L): N 119.977 119.977 118.381 1.596 RESID 36 (L): HA 4.256 4.256 4.389 -0.133 RESID 36 (L): C 177.479 177.479 177.260 0.219 RESID 36 (L): CA 55.226 55.226 54.401 0.825 RESID 36 (L): CB 41.635 41.635 42.350 -0.715 RESID 36 (L): H 8.316 8.316 7.536 0.780 RESID 37 (M): N 120.231 120.231 116.135 4.096 RESID 37 (M): HA 4.326 4.326 3.916 0.410 RESID 37 (M): C 175.171 175.171 174.039 1.132 RESID 37 (M): CA 55.160 55.160 55.850 -0.690 RESID 37 (M): CB 32.514 32.514 30.411 2.103 RESID 37 (M): H 7.893 7.893 7.617 0.276 RESID 38 (K): N 122.361 122.361 119.931 2.430 RESID 38 (K): HA 4.160 4.160 4.038 0.122 RESID 38 (K): C 175.837 175.837 176.582 -0.745 RESID 38 (K): CA 56.105 56.105 55.165 0.940 RESID 38 (K): CB 33.214 33.214 32.163 1.051 RESID 38 (K): H 7.929 7.929 7.863 0.066 RESID 39 (Y): N 120.347 120.347 124.591 -4.244 RESID 39 (Y): HA 4.570 4.570 4.465 0.105 RESID 39 (Y): C 174.325 174.325 175.800 -1.475 RESID 39 (Y): CA 57.424 57.424 57.468 -0.044 RESID 39 (Y): CB 38.609 38.609 36.573 2.036 RESID 39 (Y): H 8.020 8.020 8.561 -0.541 RESID 40 (I): N 119.688 119.688 123.726 -4.038 RESID 40 (I): HA 3.975 3.975 4.356 -0.381 RESID 40 (I): C 175.181 175.181 174.676 0.505 RESID 40 (I): CA 58.580 58.580 59.422 -0.842 RESID 40 (I): CB 39.694 39.694 40.246 -0.552 RESID 40 (I): H 8.000 8.000 7.947 0.053 RESID 41 (C): N 129.049 129.049 128.182 0.867 RESID 41 (C): HA 3.972 3.972 4.164 -0.192 RESID 41 (C): C 177.197 177.197 176.228 0.969 RESID 41 (C): CA 59.057 59.057 58.849 0.208 RESID 41 (C): CB 31.374 31.374 26.123 5.251 RESID 41 (C): H 7.990 7.990 8.553 -0.563 RESID 42 (H): N 127.633 127.633 128.945 -1.312 RESID 42 (H): HA 4.132 4.132 4.245 -0.114 RESID 42 (H): C 174.385 174.385 175.439 -1.054 RESID 42 (H): CA 57.991 57.991 58.379 -0.388 RESID 42 (H): CB 28.700 28.700 29.574 -0.874 RESID 42 (H): H 8.933 8.933 8.647 0.286 RESID 43 (I): N 119.482 119.482 116.706 2.776 RESID 43 (I): HA 4.165 4.165 4.124 0.041 RESID 43 (I): C 176.673 176.673 176.430 0.243 RESID 43 (I): CA 62.122 62.122 62.488 -0.366 RESID 43 (I): CB 38.334 38.334 39.217 -0.883 RESID 43 (I): H 8.944 8.944 7.599 1.345 RESID 44 (C): N 117.996 117.996 117.391 0.605 RESID 44 (C): HA 4.884 4.884 4.621 0.263 RESID 44 (C): C 176.008 176.008 175.303 0.705 RESID 44 (C): CA 59.001 59.001 58.949 0.052 RESID 44 (C): CB 31.055 31.055 28.044 3.011 RESID 44 (C): H 8.221 8.221 7.926 0.295 RESID 45 (N): N 117.410 117.410 117.226 0.184 RESID 45 (N): HA 4.387 4.387 4.312 0.075 RESID 45 (N): C 173.893 173.893 173.638 0.255 RESID 45 (N): CA 55.014 55.014 54.841 0.173 RESID 45 (N): CB 37.854 37.854 38.164 -0.311 RESID 45 (N): H 8.040 8.040 8.644 -0.604 RESID 46 (R): N 117.127 117.127 116.611 0.516 RESID 46 (R): HA 4.720 4.720 4.677 0.043 RESID 46 (R): C 176.865 176.865 175.632 1.233 RESID 46 (R): CA 55.427 55.427 53.666 1.761 RESID 46 (R): CB 34.152 34.152 31.748 2.404 RESID 46 (R): H 8.201 8.201 7.697 0.504 RESID 47 (G): N 109.334 109.334 108.200 1.134 RESID 47 (G): C 173.670 173.670 173.814 -0.144 RESID 47 (G): CA 45.017 45.017 44.265 0.752 RESID 47 (G): H 8.902 8.902 8.526 0.376 RESID 48 (D): N 117.908 117.908 120.268 -2.360 RESID 48 (D): HA 4.700 4.700 4.502 0.198 RESID 48 (D): C 173.871 173.871 176.296 -2.425 RESID 48 (D): CA 52.409 52.409 55.914 -3.505 RESID 48 (D): CB 40.859 40.859 41.299 -0.440 RESID 48 (D): H 8.046 8.046 8.240 -0.194 RESID 49 (V): N 117.921 117.921 119.787 -1.866 RESID 49 (V): HA 3.703 3.703 4.298 -0.595 RESID 49 (V): C 177.096 177.096 176.013 1.083 RESID 49 (V): CA 62.491 62.491 61.456 1.035 RESID 49 (V): CB 29.423 29.423 32.093 -2.670 RESID 49 (V): H 8.772 8.772 8.080 0.692 RESID 50 (E): N 120.434 120.434 127.173 -6.739 RESID 50 (E): HA 3.832 3.832 4.163 -0.331 RESID 50 (E): C 178.779 178.779 177.598 1.181 RESID 50 (E): CA 59.920 59.920 59.010 0.910 RESID 50 (E): CB 29.137 29.137 29.598 -0.461 RESID 50 (E): H 9.047 9.047 8.983 0.064 RESID 51 (E): N 119.158 119.158 120.398 -1.240 RESID 51 (E): HA 4.307 4.307 4.126 0.181 RESID 51 (E): C 177.358 177.358 177.121 0.237 RESID 51 (E): CA 58.256 58.256 58.659 -0.403 RESID 51 (E): CB 28.225 28.225 29.373 -1.148 RESID 51 (E): H 9.822 9.822 8.760 1.062 RESID 52 (S): N 116.430 116.430 112.326 4.104 RESID 52 (S): HA 4.716 4.716 4.676 0.040 RESID 52 (S): C 172.309 172.309 173.004 -0.695 RESID 52 (S): CA 57.745 57.745 58.326 -0.581 RESID 52 (S): CB 64.494 64.494 63.546 0.948 RESID 52 (S): H 8.291 8.291 8.306 -0.015 RESID 53 (M): N 121.812 121.812 122.782 -0.970 RESID 53 (M): HA 4.577 4.577 4.951 -0.374 RESID 53 (M): C 174.385 174.385 175.268 -0.883 RESID 53 (M): CA 54.784 54.784 55.173 -0.389 RESID 53 (M): CB 33.410 33.410 33.874 -0.464 RESID 53 (M): H 7.648 7.648 7.233 0.415 RESID 54 (L): N 128.167 128.167 127.040 1.127 RESID 54 (L): HA 4.248 4.248 4.391 -0.143 RESID 54 (L): C 175.111 175.111 175.109 0.002 RESID 54 (L): CA 53.623 53.623 53.782 -0.159 RESID 54 (L): CB 43.759 43.759 42.783 0.976 RESID 54 (L): H 9.007 9.007 8.684 0.323 RESID 55 (L): N 122.173 122.173 121.334 0.839 RESID 55 (L): HA 4.805 4.805 5.095 -0.290 RESID 55 (L): C 176.260 176.260 176.734 -0.474 RESID 55 (L): CA 53.247 53.247 52.974 0.273 RESID 55 (L): CB 43.273 43.273 44.244 -0.971 RESID 55 (L): H 8.139 8.139 8.416 -0.277 RESID 56 (C): N 126.541 126.541 127.508 -0.967 RESID 56 (C): HA 4.726 4.726 4.630 0.096 RESID 56 (C): C 177.671 177.671 174.659 3.012 RESID 56 (C): CA 60.220 60.220 58.128 2.092 RESID 56 (C): CB 31.083 31.083 26.180 4.902 RESID 56 (C): H 8.996 8.996 9.013 -0.017 RESID 57 (D): N 130.338 130.338 128.681 1.657 RESID 57 (D): HA 4.667 4.667 4.367 0.300 RESID 57 (D): C 176.159 176.159 176.159 0.000 RESID 57 (D): CA 57.457 57.457 55.524 1.933 RESID 57 (D): CB 42.201 42.201 40.090 2.111 RESID 57 (D): H 9.373 9.373 8.491 0.882 RESID 58 (G): N 114.137 114.137 111.332 2.805 RESID 58 (G): C 174.801 174.801 174.680 0.121 RESID 58 (G): CA 45.982 45.982 45.224 0.758 RESID 58 (G): H 10.023 10.023 8.472 1.551 RESID 59 (C): N 120.775 120.775 118.620 2.155 RESID 59 (C): HA 4.891 4.891 4.856 0.035 RESID 59 (C): C 175.564 175.564 174.338 1.226 RESID 59 (C): CA 58.741 58.741 57.335 1.406 RESID 59 (C): CB 33.079 33.079 29.867 3.212 RESID 59 (C): H 8.132 8.132 7.702 0.430 RESID 60 (D): N 119.232 119.232 122.105 -2.873 RESID 60 (D): HA 4.689 4.689 4.414 0.275 RESID 60 (D): C 174.738 174.738 174.137 0.601 RESID 60 (D): CA 56.465 56.465 55.496 0.969 RESID 60 (D): CB 41.041 41.041 39.987 1.054 RESID 60 (D): H 8.085 8.085 8.522 -0.437 RESID 61 (D): N 121.704 121.704 120.274 1.430 RESID 61 (D): HA 4.849 4.849 4.789 0.060 RESID 61 (D): C 175.454 175.454 175.418 0.036 RESID 61 (D): CA 55.493 55.493 53.513 1.980 RESID 61 (D): CB 42.194 42.194 44.099 -1.905 RESID 61 (D): H 8.703 8.703 8.419 0.284 RESID 62 (S): N 113.381 113.381 119.487 -6.106 RESID 62 (S): HA 5.703 5.703 5.372 0.331 RESID 62 (S): C 173.821 173.821 173.294 0.527 RESID 62 (S): CA 56.165 56.165 58.095 -1.930 RESID 62 (S): CB 65.275 65.275 64.083 1.192 RESID 62 (S): H 8.313 8.313 8.695 -0.382 RESID 63 (Y): N 120.467 120.467 123.197 -2.730 RESID 63 (Y): HA 5.351 5.351 4.629 0.722 RESID 63 (Y): C 175.393 175.393 174.467 0.926 RESID 63 (Y): CA 56.687 56.687 57.086 -0.399 RESID 63 (Y): CB 44.326 44.326 43.244 1.082 RESID 63 (Y): H 8.815 8.815 8.725 0.090 RESID 64 (H): N 121.957 121.957 119.062 2.895 RESID 64 (H): HA 4.850 4.850 5.138 -0.288 RESID 64 (H): C 178.559 178.559 177.071 1.488 RESID 64 (H): CA 57.490 57.490 54.454 3.036 RESID 64 (H): CB 31.036 31.036 31.632 -0.596 RESID 64 (H): H 9.276 9.276 8.269 1.007 RESID 65 (T): N 113.100 113.100 115.950 -2.850 RESID 65 (T): HA 3.603 3.603 3.844 -0.241 RESID 65 (T): C 176.824 176.824 176.236 0.588 RESID 65 (T): CA 64.805 64.805 66.607 -1.802 RESID 65 (T): CB 66.441 66.441 68.970 -2.529 RESID 65 (T): H 8.832 8.832 7.928 0.904 RESID 66 (F): N 111.288 111.288 117.642 -6.354 RESID 66 (F): HA 4.725 4.725 4.587 0.138 RESID 66 (F): C 176.846 176.846 176.656 0.190 RESID 66 (F): CA 56.215 56.215 59.451 -3.236 RESID 66 (F): CB 37.430 37.430 37.701 -0.271 RESID 66 (F): H 6.541 6.541 7.985 -1.444 RESID 67 (C): N 123.228 123.228 118.532 4.696 RESID 67 (C): HA 4.493 4.493 4.385 0.108 RESID 67 (C): C 174.627 174.627 175.820 -1.193 RESID 67 (C): CA 62.136 62.136 60.496 1.640 RESID 67 (C): CB 30.603 30.603 26.630 3.973 RESID 67 (C): H 7.384 7.384 7.544 -0.160 RESID 68 (L): N 119.645 119.645 120.134 -0.489 RESID 68 (L): HA 4.127 4.127 4.253 -0.126 RESID 68 (L): C 174.738 174.738 175.759 -1.021 RESID 68 (L): CA 55.011 55.011 55.627 -0.616 RESID 68 (L): CB 44.123 44.123 42.754 1.369 RESID 68 (L): H 6.514 6.514 7.488 -0.974 RESID 69 (L): N 119.803 119.803 123.042 -3.239 RESID 69 (L): HA 4.683 4.683 4.765 -0.082 RESID 69 (L): C 174.879 174.879 175.471 -0.592 RESID 69 (L): CA 51.217 51.217 52.897 -1.680 RESID 69 (L): CB 44.335 44.335 42.636 1.699 RESID 69 (L): H 8.050 8.050 8.050 -0.000 RESID 70 (P): HA 5.034 5.034 4.803 0.231 RESID 70 (P): CA 62.045 62.045 61.161 0.884 RESID 70 (P): CB 33.033 33.033 31.637 1.396 RESID 71 (P): HA 4.448 4.448 4.659 -0.211 RESID 71 (P): C 177.632 177.632 176.564 1.068 RESID 71 (P): CA 62.988 62.988 62.588 0.400 RESID 71 (P): CB 32.129 32.129 32.676 -0.547 RESID 72 (L): N 121.033 121.033 124.793 -3.760 RESID 72 (L): HA 4.646 4.646 4.498 0.148 RESID 72 (L): C 177.983 177.983 177.116 0.867 RESID 72 (L): CA 54.037 54.037 54.200 -0.163 RESID 72 (L): CB 43.384 43.384 42.342 1.042 RESID 72 (L): H 7.660 7.660 8.084 -0.424 RESID 73 (T): N 112.645 112.645 116.311 -3.666 RESID 73 (T): HA 4.289 4.289 4.239 0.050 RESID 73 (T): C 174.305 174.305 174.084 0.221 RESID 73 (T): CA 62.324 62.324 63.574 -1.250 RESID 73 (T): CB 69.019 69.019 69.258 -0.239 RESID 73 (T): H 8.694 8.694 8.328 0.366 RESID 74 (S): N 114.234 114.234 114.056 0.178 RESID 74 (S): HA 4.584 4.584 4.556 0.028 RESID 74 (S): C 172.833 172.833 173.046 -0.213 RESID 74 (S): CA 56.827 56.827 57.170 -0.343 RESID 74 (S): CB 64.678 64.678 65.682 -1.004 RESID 74 (S): H 7.503 7.503 7.469 0.034 RESID 75 (I): N 123.720 123.720 121.735 1.985 RESID 75 (I): HA 4.079 4.079 4.234 -0.155 RESID 75 (I): C 174.819 174.819 175.798 -0.979 RESID 75 (I): CA 58.608 58.608 59.559 -0.951 RESID 75 (I): CB 37.788 37.788 38.112 -0.324 RESID 75 (I): H 8.498 8.498 8.321 0.177 RESID 76 (P): HA 4.408 4.408 4.611 -0.203 RESID 76 (P): C 176.339 176.339 176.837 -0.498 RESID 76 (P): CA 63.004 63.004 62.343 0.661 RESID 76 (P): CB 32.136 32.136 29.884 2.252 RESID 77 (K): N 121.662 121.662 119.755 1.907 RESID 77 (K): HA 4.335 4.335 3.903 0.432 RESID 77 (K): C 177.278 177.278 176.501 0.777 RESID 77 (K): CA 56.298 56.298 57.925 -1.627 RESID 77 (K): CB 32.777 32.777 31.717 1.060 RESID 77 (K): H 8.516 8.516 8.413 0.103 RESID 78 (G): N 110.250 110.250 104.938 5.312 RESID 78 (G): C 172.995 172.995 173.668 -0.673 RESID 78 (G): CA 44.546 44.546 44.828 -0.282 RESID 78 (G): H 8.150 8.150 7.421 0.729 RESID 79 (E): N 121.820 121.820 122.666 -0.846 RESID 79 (E): HA 4.369 4.369 4.337 0.032 RESID 79 (E): C 175.847 175.847 175.505 0.342 RESID 79 (E): CA 56.977 56.977 56.010 0.967 RESID 79 (E): CB 30.638 30.638 29.025 1.613 RESID 79 (E): H 8.342 8.342 8.145 0.197 RESID 80 (W): N 126.690 126.690 126.556 0.134 RESID 80 (W): HA 4.514 4.514 4.790 -0.276 RESID 80 (W): C 172.733 172.733 173.404 -0.671 RESID 80 (W): CA 59.568 59.568 56.877 2.691 RESID 80 (W): CB 30.409 30.409 32.636 -2.227 RESID 80 (W): H 9.370 9.370 7.912 1.458 RESID 81 (L): N 125.572 125.572 124.792 0.780 RESID 81 (L): HA 5.021 5.021 4.229 0.792 RESID 81 (L): C 174.617 174.617 175.421 -0.804 RESID 81 (L): CA 51.434 51.434 52.550 -1.116 RESID 81 (L): CB 44.860 44.860 43.819 1.041 RESID 81 (L): H 6.540 6.540 7.760 -1.220 RESID 82 (C): N 125.868 125.868 120.705 5.163 RESID 82 (C): HA 3.529 3.529 3.831 -0.302 RESID 82 (C): C 172.652 172.652 175.128 -2.476 RESID 82 (C): CA 56.562 56.562 55.151 1.411 RESID 82 (C): CB 29.544 29.544 26.511 3.034 RESID 82 (C): H 9.086 9.086 7.920 1.166 RESID 83 (P): HA 4.068 4.068 4.077 -0.009 RESID 83 (P): C 178.541 178.541 178.238 0.303 RESID 83 (P): CA 65.267 65.267 65.610 -0.343 RESID 83 (P): CB 32.209 32.209 31.681 0.528 RESID 84 (R): N 117.140 117.140 115.666 1.474 RESID 84 (R): HA 4.197 4.197 4.159 0.038 RESID 84 (R): C 177.983 177.983 177.244 0.739 RESID 84 (R): CA 58.537 58.537 57.895 0.642 RESID 84 (R): CB 30.815 30.815 28.876 1.939 RESID 84 (R): H 8.041 8.041 8.496 -0.455 RESID 85 (C): N 123.417 123.417 116.258 7.159 RESID 85 (C): HA 3.903 3.903 4.458 -0.555 RESID 85 (C): C 177.298 177.298 176.748 0.550 RESID 85 (C): CA 64.168 64.168 59.996 4.172 RESID 85 (C): CB 30.038 30.038 26.897 3.141 RESID 85 (C): H 8.210 8.210 7.631 0.579 RESID 86 (V): N 118.037 118.037 120.466 -2.429 RESID 86 (V): HA 3.640 3.640 3.674 -0.034 RESID 86 (V): C 176.623 176.623 177.564 -0.941 RESID 86 (V): CA 64.508 64.508 65.380 -0.872 RESID 86 (V): CB 31.802 31.802 31.870 -0.068 RESID 86 (V): H 7.951 7.951 7.557 0.394 RESID 87 (V): N 119.227 119.227 115.284 3.943 RESID 87 (V): HA 3.976 3.976 3.897 0.079 RESID 87 (V): C 176.774 176.774 175.540 1.234 RESID 87 (V): CA 63.182 63.182 63.250 -0.068 RESID 87 (V): CB 32.210 32.210 32.195 0.015 RESID 87 (V): H 7.255 7.255 7.541 -0.286 RESID 88 (E): N 122.469 122.469 118.567 3.902 RESID 88 (E): HA 4.199 4.199 4.097 0.102 RESID 88 (E): C 176.623 176.623 175.245 1.378 RESID 88 (E): CA 56.950 56.950 56.354 0.596 RESID 88 (E): CB 30.090 30.090 30.102 -0.012 RESID 88 (E): H 7.986 7.986 7.991 -0.005 RESID 89 (E): N 121.343 121.343 123.204 -1.861 RESID 89 (E): HA 4.189 4.189 4.233 -0.044 RESID 89 (E): C 176.744 176.744 176.826 -0.082 RESID 89 (E): CA 56.956 56.956 57.177 -0.221 RESID 89 (E): CB 29.912 29.912 30.112 -0.200 RESID 89 (E): H 8.168 8.168 8.454 -0.286 RESID 90 (V): N 120.127 120.127 120.599 -0.472 RESID 90 (V): HA 4.084 4.084 4.124 -0.040 RESID 90 (V): C 176.290 176.290 176.990 -0.700 RESID 90 (V): CA 62.592 62.592 63.246 -0.654 RESID 90 (V): CB 32.527 32.527 31.862 0.665 RESID 90 (V): H 8.027 8.027 8.081 -0.054 RESID 91 (S): N 118.678 118.678 123.912 -5.234 RESID 91 (S): HA 4.439 4.439 4.384 0.055 RESID 91 (S): C 173.932 173.932 174.480 -0.548 RESID 91 (S): CA 58.189 58.189 57.612 0.577 RESID 91 (S): CB 63.706 63.706 61.890 1.816 RESID 91 (S): H 8.222 8.222 8.682 -0.460 RESID 92 (K): N 124.547 124.547 122.168 2.379 RESID 92 (K): HA 4.607 4.607 4.104 0.503 RESID 92 (K): C 174.395 174.395 174.574 -0.179 RESID 92 (K): CA 54.272 54.272 56.321 -2.049 RESID 92 (K): CB 32.646 32.646 31.835 0.811 RESID 92 (K): H 8.165 8.165 7.824 0.341 RESID 93 (P): HA 4.419 4.419 4.457 -0.038 RESID 93 (P): C 176.194 176.194 177.069 -0.875 RESID 93 (P): CA 63.418 63.418 62.809 0.609 RESID 93 (P): CB 31.896 31.896 32.462 -0.566 N HA C CA CB H RESID 3 (M): 4.612 -0.105 -0.630 0.658 0.238 0.389 RESID 4 (S): 2.192 0.102 -1.526 -0.678 0.453 0.430 RESID 5 (G): 0.014 ----- -1.154 -0.123 ----- -0.109 RESID 6 (G): -3.128 ----- -0.853 -0.600 ----- 0.274 RESID 7 (S): -2.978 ----- 0.065 1.285 -0.651 0.258 RESID 8 (P): ----- -0.023 0.956 0.474 1.363 ----- RESID 9 (L): -2.634 0.009 0.380 0.651 1.887 0.287 RESID 10 (A): -2.109 -0.158 0.235 0.993 0.096 -0.125 RESID 11 (T): -0.543 0.060 0.693 -0.465 1.846 0.431 RESID 12 (G): -3.079 ----- 1.004 -0.022 ----- 0.377 RESID 13 (T): -5.241 -0.091 -0.089 -0.075 0.419 0.152 RESID 14 (T): -3.187 -0.045 0.034 0.738 1.496 0.061 RESID 15 (A): -2.020 0.095 0.279 0.751 0.399 0.509 RESID 16 (N): -4.807 -0.005 0.077 0.489 -0.567 0.269 RESID 17 (T): 0.663 0.027 0.259 -0.312 1.354 -0.314 RESID 18 (R): -3.487 0.231 -0.374 0.725 0.843 0.307 RESID 19 (G): 3.569 ----- -0.068 0.483 ----- -0.367 RESID 20 (A): 1.964 -0.039 0.361 0.852 -0.484 0.427 RESID 21 (S): -3.114 0.104 -0.597 -0.521 0.255 -0.118 RESID 22 (Q): -1.432 -0.073 0.063 0.799 0.560 -0.363 RESID 23 (K): 0.487 0.053 0.388 -0.172 2.388 0.237 RESID 24 (K): 2.384 -0.241 0.157 0.583 0.142 0.372 RESID 25 (G): 0.366 ----- 0.430 0.042 ----- 0.071 RESID 26 (G): -1.823 ----- 1.069 0.617 ----- 0.673 RESID 27 (E): 3.909 0.500 -0.108 -1.846 0.695 -0.094 RESID 28 (P): ----- -0.054 ----- 0.593 0.407 ----- RESID 29 (P): ----- 0.195 -0.184 -1.331 0.096 ----- RESID 30 (A): 4.470 -0.110 0.913 0.209 -0.755 0.509 RESID 31 (L): -1.745 -0.097 -0.995 0.196 -0.238 -0.260 RESID 32 (I): 2.145 0.291 0.266 -0.503 1.356 -0.147 RESID 33 (V): 2.697 0.058 -0.403 -0.609 -0.029 0.445 RESID 34 (D): 1.246 0.240 -0.540 -2.001 -0.347 -0.174 RESID 35 (P): ----- -0.116 0.374 -0.060 0.036 ----- RESID 36 (L): 1.596 -0.133 0.219 0.825 -0.715 0.780 RESID 37 (M): 4.096 0.410 1.132 -0.690 2.103 0.276 RESID 38 (K): 2.430 0.122 -0.745 0.940 1.051 0.066 RESID 39 (Y): -4.244 0.105 -1.475 -0.044 2.036 -0.541 RESID 40 (I): -4.038 -0.381 0.505 -0.842 -0.552 0.053 RESID 41 (C): 0.867 -0.192 0.969 0.208 5.251 -0.563 RESID 42 (H): -1.312 -0.114 -1.054 -0.388 -0.874 0.286 RESID 43 (I): 2.776 0.041 0.243 -0.366 -0.883 1.345 RESID 44 (C): 0.605 0.263 0.705 0.052 3.011 0.295 RESID 45 (N): 0.184 0.075 0.255 0.173 -0.311 -0.604 RESID 46 (R): 0.516 0.043 1.233 1.761 2.404 0.504 RESID 47 (G): 1.134 ----- -0.144 0.752 ----- 0.376 RESID 48 (D): -2.360 0.198 -2.425 -3.505 -0.440 -0.194 RESID 49 (V): -1.866 -0.595 1.083 1.035 -2.670 0.692 RESID 50 (E): -6.739 -0.331 1.181 0.910 -0.461 0.064 RESID 51 (E): -1.240 0.181 0.237 -0.403 -1.148 1.062 RESID 52 (S): 4.104 0.040 -0.695 -0.581 0.948 -0.015 RESID 53 (M): -0.970 -0.374 -0.883 -0.389 -0.464 0.415 RESID 54 (L): 1.127 -0.143 0.002 -0.159 0.976 0.323 RESID 55 (L): 0.839 -0.290 -0.474 0.273 -0.971 -0.277 RESID 56 (C): -0.967 0.096 3.012 2.092 4.902 -0.017 RESID 57 (D): 1.657 0.300 0.000 1.933 2.111 0.882 RESID 58 (G): 2.805 ----- 0.121 0.758 ----- 1.551 RESID 59 (C): 2.155 0.035 1.226 1.406 3.212 0.430 RESID 60 (D): -2.873 0.275 0.601 0.969 1.054 -0.437 RESID 61 (D): 1.430 0.060 0.036 1.980 -1.905 0.284 RESID 62 (S): -6.106 0.331 0.527 -1.930 1.192 -0.382 RESID 63 (Y): -2.730 0.722 0.926 -0.399 1.082 0.090 RESID 64 (H): 2.895 -0.288 1.488 3.036 -0.596 1.007 RESID 65 (T): -2.850 -0.241 0.588 -1.802 -2.529 0.904 RESID 66 (F): -6.354 0.138 0.190 -3.236 -0.271 -1.444 RESID 67 (C): 4.696 0.108 -1.193 1.640 3.973 -0.160 RESID 68 (L): -0.489 -0.126 -1.021 -0.616 1.369 -0.974 RESID 69 (L): -3.239 -0.082 -0.592 -1.680 1.699 -0.000 RESID 70 (P): ----- 0.231 ----- 0.884 1.396 ----- RESID 71 (P): ----- -0.211 1.068 0.400 -0.547 ----- RESID 72 (L): -3.760 0.148 0.867 -0.163 1.042 -0.424 RESID 73 (T): -3.666 0.050 0.221 -1.250 -0.239 0.366 RESID 74 (S): 0.178 0.028 -0.213 -0.343 -1.004 0.034 RESID 75 (I): 1.985 -0.155 -0.979 -0.951 -0.324 0.177 RESID 76 (P): ----- -0.203 -0.498 0.661 2.252 ----- RESID 77 (K): 1.907 0.432 0.777 -1.627 1.060 0.103 RESID 78 (G): 5.312 ----- -0.673 -0.282 ----- 0.729 RESID 79 (E): -0.846 0.032 0.342 0.967 1.613 0.197 RESID 80 (W): 0.134 -0.276 -0.671 2.691 -2.227 1.458 RESID 81 (L): 0.780 0.792 -0.804 -1.116 1.041 -1.220 RESID 82 (C): 5.163 -0.302 -2.476 1.411 3.034 1.166 RESID 83 (P): ----- -0.009 0.303 -0.343 0.528 ----- RESID 84 (R): 1.474 0.038 0.739 0.642 1.939 -0.455 RESID 85 (C): 7.159 -0.555 0.550 4.172 3.141 0.579 RESID 86 (V): -2.429 -0.034 -0.941 -0.872 -0.068 0.394 RESID 87 (V): 3.943 0.079 1.234 -0.068 0.015 -0.286 RESID 88 (E): 3.902 0.102 1.378 0.596 -0.012 -0.005 RESID 89 (E): -1.861 -0.044 -0.082 -0.221 -0.200 -0.286 RESID 90 (V): -0.472 -0.040 -0.700 -0.654 0.665 -0.054 RESID 91 (S): -5.234 0.055 -0.548 0.577 1.816 -0.460 RESID 92 (K): 2.379 0.503 -0.179 -2.049 0.811 0.341 RESID 93 (P): ----- -0.038 -0.875 0.609 -0.566 ----- DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 82 Average Difference: 0.086 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 100 Average Difference: -0.059 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 89 Average Difference: -0.046 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 92 Average Difference: -0.098 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.607 ppm Count: 83 Average Difference: -0.646 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 83 Average Difference: -0.156 +/- 0.529 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.620 0.130 RESID 2 (H): CA 56.292 56.292 56.346 -0.054 RESID 2 (H): CB 30.558 30.558 30.089 0.469 RESID 2 (H): H 8.134 8.134 8.451 -0.317 RESID 3 (M): N 123.164 123.164 127.018 -3.854 RESID 3 (M): HA 4.494 4.494 4.616 -0.122 RESID 3 (M): C 176.078 176.078 175.596 0.482 RESID 3 (M): CA 55.504 55.504 54.546 0.958 RESID 3 (M): CB 32.860 32.860 33.883 -1.023 RESID 3 (M): H 8.419 8.419 8.172 0.247 RESID 4 (S): N 117.403 117.403 123.471 -6.068 RESID 4 (S): HA 4.439 4.439 4.459 -0.020 RESID 4 (S): C 175.011 175.011 174.462 0.549 RESID 4 (S): CA 58.516 58.516 58.069 0.447 RESID 4 (S): CB 63.773 63.773 61.979 1.794 RESID 4 (S): H 8.416 8.416 8.868 -0.452 RESID 5 (G): N 111.174 111.174 110.389 0.785 RESID 5 (G): C 174.567 174.567 173.955 0.612 RESID 5 (G): CA 45.185 45.185 44.761 0.423 RESID 5 (G): H 8.475 8.475 7.520 0.955 RESID 6 (G): N 108.594 108.594 109.162 -0.568 RESID 6 (G): C 173.781 173.781 174.574 -0.793 RESID 6 (G): CA 44.983 44.983 44.656 0.327 RESID 6 (G): H 8.274 8.274 8.406 -0.132 RESID 7 (S): N 116.558 116.558 117.018 -0.460 RESID 7 (S): C 172.995 172.995 172.396 0.599 RESID 7 (S): CA 56.387 56.387 56.497 -0.110 RESID 7 (S): CB 63.508 63.508 64.033 -0.525 RESID 7 (S): H 8.220 8.220 8.352 -0.132 RESID 8 (P): HA 4.454 4.454 4.444 0.010 RESID 8 (P): C 176.864 176.864 176.914 -0.050 RESID 8 (P): CA 63.349 63.349 62.799 0.550 RESID 8 (P): CB 32.010 32.010 32.285 -0.276 RESID 9 (L): N 121.497 121.497 126.685 -5.188 RESID 9 (L): HA 4.304 4.304 4.343 -0.039 RESID 9 (L): C 177.237 177.237 176.502 0.735 RESID 9 (L): CA 55.023 55.023 54.293 0.730 RESID 9 (L): CB 42.353 42.353 40.061 2.292 RESID 9 (L): H 8.196 8.196 8.497 -0.301 RESID 10 (A): N 124.964 124.964 125.935 -0.971 RESID 10 (A): HA 4.402 4.402 4.289 0.113 RESID 10 (A): C 177.812 177.812 177.344 0.468 RESID 10 (A): CA 52.408 52.408 52.746 -0.338 RESID 10 (A): CB 19.238 19.238 18.708 0.530 RESID 10 (A): H 8.242 8.242 7.834 0.408 RESID 11 (T): N 112.852 112.852 116.364 -3.512 RESID 11 (T): HA 4.341 4.341 4.506 -0.165 RESID 11 (T): C 175.181 175.181 174.907 0.274 RESID 11 (T): CA 61.870 61.870 61.599 0.271 RESID 11 (T): CB 69.622 69.622 70.442 -0.819 RESID 11 (T): H 8.081 8.081 7.943 0.138 RESID 12 (G): N 110.929 110.929 113.725 -2.796 RESID 12 (G): C 174.395 174.395 174.028 0.367 RESID 12 (G): CA 45.376 45.376 45.937 -0.561 RESID 12 (G): H 8.408 8.408 8.304 0.104 RESID 13 (T): N 113.482 113.482 117.060 -3.578 RESID 13 (T): HA 4.445 4.445 4.286 0.159 RESID 13 (T): C 174.889 174.889 174.664 0.225 RESID 13 (T): CA 61.816 61.816 61.843 -0.027 RESID 13 (T): CB 69.812 69.812 68.008 1.804 RESID 13 (T): H 8.130 8.130 8.035 0.095 RESID 14 (T): N 116.080 116.080 117.303 -1.223 RESID 14 (T): HA 4.370 4.370 4.600 -0.230 RESID 14 (T): C 174.385 174.385 174.020 0.365 RESID 14 (T): CA 61.788 61.788 60.944 0.844 RESID 14 (T): CB 69.696 69.696 70.543 -0.847 RESID 14 (T): H 8.199 8.199 7.739 0.460 RESID 15 (A): N 126.054 126.054 127.770 -1.716 RESID 15 (A): HA 4.301 4.301 4.519 -0.218 RESID 15 (A): C 177.469 177.469 176.837 0.632 RESID 15 (A): CA 52.846 52.846 51.898 0.948 RESID 15 (A): CB 19.184 19.184 19.104 0.080 RESID 15 (A): H 8.349 8.349 8.472 -0.123 RESID 16 (N): N 117.718 117.718 121.106 -3.388 RESID 16 (N): HA 4.744 4.744 4.732 0.012 RESID 16 (N): C 175.575 175.575 175.062 0.513 RESID 16 (N): CA 53.197 53.197 53.431 -0.234 RESID 16 (N): CB 38.732 38.732 39.062 -0.330 RESID 16 (N): H 8.403 8.403 8.267 0.136 RESID 17 (T): N 114.153 114.153 112.947 1.206 RESID 17 (T): HA 4.312 4.312 4.462 -0.150 RESID 17 (T): C 174.799 174.799 174.680 0.119 RESID 17 (T): CA 61.973 61.973 61.858 0.115 RESID 17 (T): CB 69.624 69.624 69.380 0.244 RESID 17 (T): H 8.081 8.081 8.301 -0.220 RESID 18 (R): N 122.990 122.990 125.960 -2.970 RESID 18 (R): HA 4.325 4.325 4.489 -0.164 RESID 18 (R): C 176.875 176.875 177.539 -0.664 RESID 18 (R): CA 56.551 56.551 55.953 0.598 RESID 18 (R): CB 30.587 30.587 30.744 -0.157 RESID 18 (R): H 8.351 8.351 8.924 -0.573 RESID 19 (G): N 109.993 109.993 109.772 0.221 RESID 19 (G): C 174.002 174.002 173.415 0.587 RESID 19 (G): CA 45.314 45.314 44.416 0.898 RESID 19 (G): H 8.394 8.394 8.305 0.089 RESID 20 (A): N 123.732 123.732 125.513 -1.781 RESID 20 (A): HA 4.342 4.342 4.453 -0.111 RESID 20 (A): C 178.034 178.034 176.702 1.332 RESID 20 (A): CA 52.650 52.650 52.085 0.565 RESID 20 (A): CB 19.221 19.221 18.373 0.848 RESID 20 (A): H 8.185 8.185 7.672 0.513 RESID 21 (S): N 114.750 114.750 118.249 -3.499 RESID 21 (S): HA 4.419 4.419 4.593 -0.174 RESID 21 (S): C 174.627 174.627 173.145 1.482 RESID 21 (S): CA 58.495 58.495 58.654 -0.159 RESID 21 (S): CB 63.697 63.697 64.051 -0.354 RESID 21 (S): H 8.319 8.319 8.098 0.221 RESID 22 (Q): N 122.092 122.092 124.257 -2.165 RESID 22 (Q): HA 4.344 4.344 4.507 -0.163 RESID 22 (Q): C 175.857 175.857 174.542 1.315 RESID 22 (Q): CA 55.775 55.775 56.053 -0.278 RESID 22 (Q): CB 29.398 29.398 29.897 -0.499 RESID 22 (Q): H 8.343 8.343 8.209 0.134 RESID 23 (K): N 122.663 122.663 123.331 -0.668 RESID 23 (K): HA 4.297 4.297 4.629 -0.332 RESID 23 (K): C 176.502 176.502 175.891 0.611 RESID 23 (K): CA 56.315 56.315 55.861 0.453 RESID 23 (K): CB 33.048 33.048 33.468 -0.420 RESID 23 (K): H 8.309 8.309 8.338 -0.029 RESID 24 (K): N 123.434 123.434 123.578 -0.144 RESID 24 (K): HA 4.326 4.326 4.542 -0.216 RESID 24 (K): C 177.026 177.026 176.261 0.765 RESID 24 (K): CA 56.359 56.359 56.458 -0.099 RESID 24 (K): CB 32.993 32.993 33.424 -0.431 RESID 24 (K): H 8.469 8.469 8.597 -0.128 RESID 25 (G): N 110.813 110.813 110.751 0.062 RESID 25 (G): C 174.476 174.476 173.900 0.576 RESID 25 (G): CA 45.274 45.274 44.930 0.344 RESID 25 (G): H 8.531 8.531 8.574 -0.043 RESID 26 (G): N 108.690 108.690 110.264 -1.574 RESID 26 (G): C 173.851 173.851 174.313 -0.462 RESID 26 (G): CA 45.069 45.069 44.675 0.394 RESID 26 (G): H 8.279 8.279 7.995 0.284 RESID 27 (E): N 121.707 121.707 122.892 -1.185 RESID 27 (E): HA 4.584 4.584 4.382 0.202 RESID 27 (E): C 174.204 174.204 175.349 -1.145 RESID 27 (E): CA 54.440 54.440 54.639 -0.199 RESID 27 (E): CB 29.437 29.437 30.362 -0.925 RESID 27 (E): H 8.321 8.321 8.472 -0.151 RESID 28 (P): HA 4.394 4.394 4.582 -0.188 RESID 28 (P): CA 62.811 62.811 61.557 1.254 RESID 28 (P): CB 32.158 32.158 31.597 0.561 RESID 29 (P): HA 4.397 4.397 4.428 -0.031 RESID 29 (P): C 176.462 176.462 176.841 -0.379 RESID 29 (P): CA 62.844 62.844 62.561 0.283 RESID 29 (P): CB 31.961 31.961 31.691 0.270 RESID 30 (A): N 123.850 123.850 126.757 -2.907 RESID 30 (A): HA 4.274 4.274 4.235 0.039 RESID 30 (A): C 177.368 177.368 178.227 -0.859 RESID 30 (A): CA 52.257 52.257 52.799 -0.542 RESID 30 (A): CB 19.237 19.237 19.091 0.146 RESID 30 (A): H 8.290 8.290 8.432 -0.142 RESID 31 (L): N 121.430 121.430 121.755 -0.325 RESID 31 (L): HA 4.333 4.333 4.296 0.037 RESID 31 (L): C 176.804 176.804 175.767 1.037 RESID 31 (L): CA 55.015 55.015 54.899 0.116 RESID 31 (L): CB 42.444 42.444 42.380 0.063 RESID 31 (L): H 8.139 8.139 7.532 0.607 RESID 32 (I): N 123.070 123.070 121.420 1.650 RESID 32 (I): HA 4.168 4.168 4.576 -0.408 RESID 32 (I): C 175.887 175.887 176.013 -0.126 RESID 32 (I): CA 60.690 60.690 60.417 0.273 RESID 32 (I): CB 38.477 38.477 39.632 -1.155 RESID 32 (I): H 8.140 8.140 8.259 -0.119 RESID 33 (V): N 124.923 124.923 119.793 5.130 RESID 33 (V): HA 4.087 4.087 3.994 0.093 RESID 33 (V): C 175.232 175.232 175.249 -0.017 RESID 33 (V): CA 61.851 61.851 62.810 -0.959 RESID 33 (V): CB 32.920 32.920 32.273 0.647 RESID 33 (V): H 8.198 8.198 8.394 -0.196 RESID 34 (D): N 125.813 125.813 119.775 6.038 RESID 34 (D): HA 4.860 4.860 4.911 -0.051 RESID 34 (D): C 174.919 174.919 174.738 0.181 RESID 34 (D): CA 51.926 51.926 51.230 0.696 RESID 34 (D): CB 41.504 41.504 42.155 -0.651 RESID 34 (D): H 8.336 8.336 7.787 0.549 RESID 35 (P): HA 4.364 4.364 4.559 -0.195 RESID 35 (P): C 177.091 177.091 175.932 1.159 RESID 35 (P): CA 63.514 63.514 63.151 0.363 RESID 35 (P): CB 32.173 32.173 32.473 -0.300 RESID 36 (L): N 119.977 119.977 116.908 3.069 RESID 36 (L): HA 4.256 4.256 4.572 -0.316 RESID 36 (L): C 177.479 177.479 176.373 1.106 RESID 36 (L): CA 55.226 55.226 55.402 -0.176 RESID 36 (L): CB 41.635 41.635 42.556 -0.921 RESID 36 (L): H 8.316 8.316 7.788 0.528 RESID 37 (M): N 120.231 120.231 120.557 -0.326 RESID 37 (M): HA 4.326 4.326 4.475 -0.149 RESID 37 (M): C 175.171 175.171 174.728 0.443 RESID 37 (M): CA 55.160 55.160 54.940 0.220 RESID 37 (M): CB 32.514 32.514 33.738 -1.224 RESID 37 (M): H 7.893 7.893 7.948 -0.055 RESID 38 (K): N 122.361 122.361 125.754 -3.393 RESID 38 (K): HA 4.160 4.160 4.551 -0.391 RESID 38 (K): C 175.837 175.837 175.160 0.677 RESID 38 (K): CA 56.105 56.105 54.928 1.177 RESID 38 (K): CB 33.214 33.214 33.656 -0.442 RESID 38 (K): H 7.929 7.929 8.208 -0.279 RESID 39 (Y): N 120.347 120.347 123.523 -3.176 RESID 39 (Y): HA 4.570 4.570 4.288 0.282 RESID 39 (Y): C 174.325 174.325 175.990 -1.665 RESID 39 (Y): CA 57.424 57.424 59.087 -1.663 RESID 39 (Y): CB 38.609 38.609 37.071 1.538 RESID 39 (Y): H 8.020 8.020 8.662 -0.642 RESID 40 (I): N 119.688 119.688 124.359 -4.671 RESID 40 (I): HA 3.975 3.975 4.144 -0.169 RESID 40 (I): C 175.181 175.181 175.608 -0.427 RESID 40 (I): CA 58.580 58.580 60.727 -2.147 RESID 40 (I): CB 39.694 39.694 37.931 1.764 RESID 40 (I): H 8.000 8.000 7.924 0.076 RESID 41 (C): N 129.049 129.049 128.218 0.831 RESID 41 (C): HA 3.972 3.972 4.196 -0.224 RESID 41 (C): C 177.197 177.197 176.579 0.618 RESID 41 (C): CA 59.057 59.057 58.382 0.675 RESID 41 (C): CB 31.374 31.374 27.034 4.340 RESID 41 (C): H 7.990 7.990 8.329 -0.339 RESID 42 (H): N 127.633 127.633 128.363 -0.730 RESID 42 (H): HA 4.132 4.132 4.260 -0.128 RESID 42 (H): C 174.385 174.385 175.590 -1.205 RESID 42 (H): CA 57.991 57.991 58.326 -0.335 RESID 42 (H): CB 28.700 28.700 29.343 -0.643 RESID 42 (H): H 8.933 8.933 8.689 0.244 RESID 43 (I): N 119.482 119.482 118.858 0.624 RESID 43 (I): HA 4.165 4.165 4.251 -0.086 RESID 43 (I): C 176.673 176.673 176.499 0.174 RESID 43 (I): CA 62.122 62.122 62.788 -0.666 RESID 43 (I): CB 38.334 38.334 39.904 -1.570 RESID 43 (I): H 8.944 8.944 7.958 0.986 RESID 44 (C): N 117.996 117.996 115.992 2.004 RESID 44 (C): HA 4.884 4.884 4.911 -0.027 RESID 44 (C): C 176.008 176.008 176.232 -0.224 RESID 44 (C): CA 59.001 59.001 57.129 1.872 RESID 44 (C): CB 31.055 31.055 29.623 1.432 RESID 44 (C): H 8.221 8.221 8.357 -0.136 RESID 45 (N): N 117.410 117.410 120.533 -3.123 RESID 45 (N): HA 4.387 4.387 4.369 0.018 RESID 45 (N): C 173.893 173.893 174.505 -0.612 RESID 45 (N): CA 55.014 55.014 56.121 -1.107 RESID 45 (N): CB 37.854 37.854 37.255 0.599 RESID 45 (N): H 8.040 8.040 8.704 -0.664 RESID 46 (R): N 117.127 117.127 122.214 -5.087 RESID 46 (R): HA 4.720 4.720 4.296 0.424 RESID 46 (R): C 176.865 176.865 176.789 0.076 RESID 46 (R): CA 55.427 55.427 57.434 -2.007 RESID 46 (R): CB 34.152 34.152 30.444 3.708 RESID 46 (R): H 8.201 8.201 7.886 0.315 RESID 47 (G): N 109.334 109.334 111.261 -1.927 RESID 47 (G): C 173.670 173.670 173.884 -0.214 RESID 47 (G): CA 45.017 45.017 44.861 0.155 RESID 47 (G): H 8.902 8.902 8.883 0.019 RESID 48 (D): N 117.908 117.908 119.960 -2.052 RESID 48 (D): HA 4.700 4.700 4.601 0.099 RESID 48 (D): C 173.871 173.871 176.879 -3.008 RESID 48 (D): CA 52.409 52.409 55.076 -2.667 RESID 48 (D): CB 40.859 40.859 41.302 -0.443 RESID 48 (D): H 8.046 8.046 8.194 -0.148 RESID 49 (V): N 117.921 117.921 120.763 -2.842 RESID 49 (V): HA 3.703 3.703 4.120 -0.417 RESID 49 (V): C 177.096 177.096 176.109 0.987 RESID 49 (V): CA 62.491 62.491 62.099 0.392 RESID 49 (V): CB 29.423 29.423 29.035 0.388 RESID 49 (V): H 8.772 8.772 7.991 0.781 RESID 50 (E): N 120.434 120.434 123.321 -2.887 RESID 50 (E): HA 3.832 3.832 4.168 -0.336 RESID 50 (E): C 178.779 178.779 178.348 0.431 RESID 50 (E): CA 59.920 59.920 58.792 1.128 RESID 50 (E): CB 29.137 29.137 29.466 -0.329 RESID 50 (E): H 9.047 9.047 7.787 1.260 RESID 51 (E): N 119.158 119.158 121.048 -1.890 RESID 51 (E): HA 4.307 4.307 4.140 0.167 RESID 51 (E): C 177.358 177.358 177.749 -0.391 RESID 51 (E): CA 58.256 58.256 58.694 -0.438 RESID 51 (E): CB 28.225 28.225 29.294 -1.069 RESID 51 (E): H 9.822 9.822 8.470 1.352 RESID 52 (S): N 116.430 116.430 113.021 3.409 RESID 52 (S): HA 4.716 4.716 4.624 0.092 RESID 52 (S): C 172.309 172.309 173.494 -1.185 RESID 52 (S): CA 57.745 57.745 56.680 1.065 RESID 52 (S): CB 64.494 64.494 63.719 0.775 RESID 52 (S): H 8.291 8.291 7.596 0.695 RESID 53 (M): N 121.812 121.812 124.459 -2.647 RESID 53 (M): HA 4.577 4.577 4.419 0.158 RESID 53 (M): C 174.385 174.385 175.500 -1.115 RESID 53 (M): CA 54.784 54.784 55.088 -0.304 RESID 53 (M): CB 33.410 33.410 32.112 1.298 RESID 53 (M): H 7.648 7.648 7.219 0.429 RESID 54 (L): N 128.167 128.167 128.694 -0.527 RESID 54 (L): HA 4.248 4.248 4.368 -0.120 RESID 54 (L): C 175.111 175.111 175.263 -0.152 RESID 54 (L): CA 53.623 53.623 53.601 0.022 RESID 54 (L): CB 43.759 43.759 42.128 1.631 RESID 54 (L): H 9.007 9.007 8.714 0.293 RESID 55 (L): N 122.173 122.173 125.684 -3.511 RESID 55 (L): HA 4.805 4.805 4.873 -0.068 RESID 55 (L): C 176.260 176.260 176.006 0.254 RESID 55 (L): CA 53.247 53.247 53.179 0.068 RESID 55 (L): CB 43.273 43.273 43.314 -0.041 RESID 55 (L): H 8.139 8.139 8.507 -0.368 RESID 56 (C): N 126.541 126.541 129.299 -2.758 RESID 56 (C): HA 4.726 4.726 4.723 0.003 RESID 56 (C): C 177.671 177.671 174.485 3.186 RESID 56 (C): CA 60.220 60.220 57.888 2.332 RESID 56 (C): CB 31.083 31.083 25.991 5.092 RESID 56 (C): H 8.996 8.996 8.763 0.233 RESID 57 (D): N 130.338 130.338 128.415 1.923 RESID 57 (D): HA 4.667 4.667 4.399 0.268 RESID 57 (D): C 176.159 176.159 176.326 -0.167 RESID 57 (D): CA 57.457 57.457 55.486 1.971 RESID 57 (D): CB 42.201 42.201 40.407 1.794 RESID 57 (D): H 9.373 9.373 8.131 1.242 RESID 58 (G): N 114.137 114.137 112.056 2.081 RESID 58 (G): C 174.801 174.801 174.423 0.378 RESID 58 (G): CA 45.982 45.982 45.216 0.766 RESID 58 (G): H 10.023 10.023 8.417 1.606 RESID 59 (C): N 120.775 120.775 117.772 3.003 RESID 59 (C): HA 4.891 4.891 4.923 -0.032 RESID 59 (C): C 175.564 175.564 174.283 1.281 RESID 59 (C): CA 58.741 58.741 57.722 1.019 RESID 59 (C): CB 33.079 33.079 29.409 3.670 RESID 59 (C): H 8.132 8.132 7.982 0.150 RESID 60 (D): N 119.232 119.232 119.340 -0.108 RESID 60 (D): HA 4.689 4.689 4.310 0.379 RESID 60 (D): C 174.738 174.738 175.396 -0.658 RESID 60 (D): CA 56.465 56.465 55.962 0.503 RESID 60 (D): CB 41.041 41.041 39.746 1.295 RESID 60 (D): H 8.085 8.085 8.645 -0.560 RESID 61 (D): N 121.704 121.704 120.683 1.021 RESID 61 (D): HA 4.849 4.849 4.504 0.345 RESID 61 (D): C 175.454 175.454 176.501 -1.047 RESID 61 (D): CA 55.493 55.493 54.798 0.695 RESID 61 (D): CB 42.194 42.194 40.476 1.718 RESID 61 (D): H 8.703 8.703 7.912 0.791 RESID 62 (S): N 113.381 113.381 120.506 -7.125 RESID 62 (S): HA 5.703 5.703 5.235 0.468 RESID 62 (S): C 173.821 173.821 173.537 0.284 RESID 62 (S): CA 56.165 56.165 58.641 -2.476 RESID 62 (S): CB 65.275 65.275 63.739 1.536 RESID 62 (S): H 8.313 8.313 8.383 -0.070 RESID 63 (Y): N 120.467 120.467 122.455 -1.988 RESID 63 (Y): HA 5.351 5.351 4.681 0.670 RESID 63 (Y): C 175.393 175.393 174.656 0.737 RESID 63 (Y): CA 56.687 56.687 56.980 -0.293 RESID 63 (Y): CB 44.326 44.326 43.202 1.124 RESID 63 (Y): H 8.815 8.815 8.818 -0.003 RESID 64 (H): N 121.957 121.957 117.108 4.849 RESID 64 (H): HA 4.850 4.850 5.399 -0.549 RESID 64 (H): C 178.559 178.559 176.766 1.793 RESID 64 (H): CA 57.490 57.490 53.740 3.750 RESID 64 (H): CB 31.036 31.036 32.290 -1.254 RESID 64 (H): H 9.276 9.276 8.351 0.925 RESID 65 (T): N 113.100 113.100 115.301 -2.201 RESID 65 (T): HA 3.603 3.603 3.860 -0.257 RESID 65 (T): C 176.824 176.824 175.947 0.877 RESID 65 (T): CA 64.805 64.805 65.874 -1.069 RESID 65 (T): CB 66.441 66.441 68.971 -2.530 RESID 65 (T): H 8.832 8.832 8.163 0.669 RESID 66 (F): N 111.288 111.288 115.075 -3.787 RESID 66 (F): HA 4.725 4.725 4.712 0.013 RESID 66 (F): C 176.846 176.846 176.177 0.669 RESID 66 (F): CA 56.215 56.215 57.741 -1.526 RESID 66 (F): CB 37.430 37.430 37.413 0.018 RESID 66 (F): H 6.541 6.541 7.923 -1.382 RESID 67 (C): N 123.228 123.228 118.974 4.254 RESID 67 (C): HA 4.493 4.493 4.362 0.131 RESID 67 (C): C 174.627 174.627 175.782 -1.155 RESID 67 (C): CA 62.136 62.136 60.941 1.195 RESID 67 (C): CB 30.603 30.603 27.599 3.004 RESID 67 (C): H 7.384 7.384 7.251 0.133 RESID 68 (L): N 119.645 119.645 118.960 0.685 RESID 68 (L): HA 4.127 4.127 4.298 -0.171 RESID 68 (L): C 174.738 174.738 176.112 -1.374 RESID 68 (L): CA 55.011 55.011 55.630 -0.619 RESID 68 (L): CB 44.123 44.123 42.410 1.713 RESID 68 (L): H 6.514 6.514 7.778 -1.264 RESID 69 (L): N 119.803 119.803 120.726 -0.923 RESID 69 (L): HA 4.683 4.683 4.899 -0.216 RESID 69 (L): C 174.879 174.879 174.947 -0.068 RESID 69 (L): CA 51.217 51.217 52.664 -1.447 RESID 69 (L): CB 44.335 44.335 43.087 1.248 RESID 69 (L): H 8.050 8.050 7.932 0.118 RESID 70 (P): HA 5.034 5.034 4.895 0.139 RESID 70 (P): CA 62.045 62.045 61.424 0.621 RESID 70 (P): CB 33.033 33.033 31.593 1.440 RESID 71 (P): HA 4.448 4.448 4.556 -0.108 RESID 71 (P): C 177.632 177.632 176.672 0.960 RESID 71 (P): CA 62.988 62.988 62.607 0.381 RESID 71 (P): CB 32.129 32.129 32.742 -0.613 RESID 72 (L): N 121.033 121.033 127.471 -6.438 RESID 72 (L): HA 4.646 4.646 4.271 0.375 RESID 72 (L): C 177.983 177.983 177.619 0.364 RESID 72 (L): CA 54.037 54.037 54.713 -0.676 RESID 72 (L): CB 43.384 43.384 39.630 3.754 RESID 72 (L): H 7.660 7.660 8.263 -0.603 RESID 73 (T): N 112.645 112.645 114.997 -2.352 RESID 73 (T): HA 4.289 4.289 4.201 0.088 RESID 73 (T): C 174.305 174.305 175.310 -1.005 RESID 73 (T): CA 62.324 62.324 63.916 -1.592 RESID 73 (T): CB 69.019 69.019 69.168 -0.149 RESID 73 (T): H 8.694 8.694 7.824 0.870 RESID 74 (S): N 114.234 114.234 117.325 -3.091 RESID 74 (S): HA 4.584 4.584 4.469 0.115 RESID 74 (S): C 172.833 172.833 174.508 -1.675 RESID 74 (S): CA 56.827 56.827 57.464 -0.637 RESID 74 (S): CB 64.678 64.678 64.081 0.598 RESID 74 (S): H 7.503 7.503 7.856 -0.353 RESID 75 (I): N 123.720 123.720 125.169 -1.449 RESID 75 (I): HA 4.079 4.079 4.047 0.032 RESID 75 (I): C 174.819 174.819 175.854 -1.035 RESID 75 (I): CA 58.608 58.608 59.284 -0.676 RESID 75 (I): CB 37.788 37.788 36.503 1.285 RESID 75 (I): H 8.498 8.498 8.472 0.026 RESID 76 (P): HA 4.408 4.408 4.542 -0.134 RESID 76 (P): C 176.339 176.339 177.371 -1.032 RESID 76 (P): CA 63.004 63.004 62.386 0.618 RESID 76 (P): CB 32.136 32.136 32.405 -0.269 RESID 77 (K): N 121.662 121.662 120.048 1.614 RESID 77 (K): HA 4.335 4.335 4.340 -0.005 RESID 77 (K): C 177.278 177.278 177.473 -0.195 RESID 77 (K): CA 56.298 56.298 56.240 0.058 RESID 77 (K): CB 32.777 32.777 31.087 1.690 RESID 77 (K): H 8.516 8.516 8.776 -0.260 RESID 78 (G): N 110.250 110.250 109.520 0.730 RESID 78 (G): C 172.995 172.995 174.151 -1.156 RESID 78 (G): CA 44.546 44.546 45.822 -1.276 RESID 78 (G): H 8.150 8.150 8.117 0.033 RESID 79 (E): N 121.820 121.820 125.993 -4.173 RESID 79 (E): HA 4.369 4.369 4.260 0.109 RESID 79 (E): C 175.847 175.847 175.582 0.265 RESID 79 (E): CA 56.977 56.977 56.165 0.812 RESID 79 (E): CB 30.638 30.638 29.544 1.095 RESID 79 (E): H 8.342 8.342 8.132 0.210 RESID 80 (W): N 126.690 126.690 127.870 -1.180 RESID 80 (W): HA 4.514 4.514 4.907 -0.393 RESID 80 (W): C 172.733 172.733 174.071 -1.338 RESID 80 (W): CA 59.568 59.568 56.530 3.038 RESID 80 (W): CB 30.409 30.409 31.376 -0.967 RESID 80 (W): H 9.370 9.370 8.081 1.289 RESID 81 (L): N 125.572 125.572 127.113 -1.541 RESID 81 (L): HA 5.021 5.021 4.164 0.857 RESID 81 (L): C 174.617 174.617 174.998 -0.381 RESID 81 (L): CA 51.434 51.434 51.906 -0.472 RESID 81 (L): CB 44.860 44.860 45.127 -0.267 RESID 81 (L): H 6.540 6.540 7.721 -1.181 RESID 82 (C): N 125.868 125.868 118.905 6.963 RESID 82 (C): HA 3.529 3.529 3.948 -0.419 RESID 82 (C): C 172.652 172.652 175.258 -2.606 RESID 82 (C): CA 56.562 56.562 55.420 1.142 RESID 82 (C): CB 29.544 29.544 26.290 3.254 RESID 82 (C): H 9.086 9.086 7.843 1.243 RESID 83 (P): HA 4.068 4.068 3.906 0.162 RESID 83 (P): C 178.541 178.541 178.753 -0.212 RESID 83 (P): CA 65.267 65.267 65.890 -0.623 RESID 83 (P): CB 32.209 32.209 31.712 0.497 RESID 84 (R): N 117.140 117.140 117.112 0.028 RESID 84 (R): HA 4.197 4.197 4.067 0.130 RESID 84 (R): C 177.983 177.983 177.343 0.640 RESID 84 (R): CA 58.537 58.537 58.594 -0.058 RESID 84 (R): CB 30.815 30.815 30.164 0.651 RESID 84 (R): H 8.041 8.041 8.244 -0.203 RESID 85 (C): N 123.417 123.417 115.922 7.495 RESID 85 (C): HA 3.903 3.903 4.325 -0.422 RESID 85 (C): C 177.298 177.298 176.574 0.724 RESID 85 (C): CA 64.168 64.168 59.763 4.405 RESID 85 (C): CB 30.038 30.038 26.555 3.483 RESID 85 (C): H 8.210 8.210 7.748 0.462 RESID 86 (V): N 118.037 118.037 120.213 -2.176 RESID 86 (V): HA 3.640 3.640 3.624 0.016 RESID 86 (V): C 176.623 176.623 177.186 -0.563 RESID 86 (V): CA 64.508 64.508 65.593 -1.085 RESID 86 (V): CB 31.802 31.802 31.838 -0.036 RESID 86 (V): H 7.951 7.951 7.625 0.326 RESID 87 (V): N 119.227 119.227 117.839 1.388 RESID 87 (V): HA 3.976 3.976 3.935 0.041 RESID 87 (V): C 176.774 176.774 175.980 0.794 RESID 87 (V): CA 63.182 63.182 62.101 1.081 RESID 87 (V): CB 32.210 32.210 29.642 2.568 RESID 87 (V): H 7.255 7.255 7.375 -0.120 RESID 88 (E): N 122.469 122.469 123.278 -0.809 RESID 88 (E): HA 4.199 4.199 4.022 0.177 RESID 88 (E): C 176.623 176.623 177.375 -0.752 RESID 88 (E): CA 56.950 56.950 58.088 -1.138 RESID 88 (E): CB 30.090 30.090 30.014 0.076 RESID 88 (E): H 7.986 7.986 7.838 0.148 RESID 89 (E): N 121.343 121.343 117.977 3.366 RESID 89 (E): HA 4.189 4.189 3.915 0.274 RESID 89 (E): C 176.744 176.744 176.288 0.456 RESID 89 (E): CA 56.956 56.956 57.871 -0.915 RESID 89 (E): CB 29.912 29.912 28.427 1.485 RESID 89 (E): H 8.168 8.168 8.612 -0.444 RESID 90 (V): N 120.127 120.127 119.751 0.376 RESID 90 (V): HA 4.084 4.084 3.827 0.257 RESID 90 (V): C 176.290 176.290 175.634 0.656 RESID 90 (V): CA 62.592 62.592 63.251 -0.659 RESID 90 (V): CB 32.527 32.527 30.346 2.182 RESID 90 (V): H 8.027 8.027 8.108 -0.081 RESID 91 (S): N 118.678 118.678 121.070 -2.392 RESID 91 (S): HA 4.439 4.439 4.622 -0.183 RESID 91 (S): C 173.932 173.932 173.139 0.793 RESID 91 (S): CA 58.189 58.189 58.051 0.138 RESID 91 (S): CB 63.706 63.706 64.028 -0.322 RESID 91 (S): H 8.222 8.222 8.101 0.121 RESID 92 (K): N 124.547 124.547 125.503 -0.956 RESID 92 (K): HA 4.607 4.607 4.784 -0.177 RESID 92 (K): C 174.395 174.395 173.946 0.449 RESID 92 (K): CA 54.272 54.272 53.961 0.312 RESID 92 (K): CB 32.646 32.646 33.944 -1.298 RESID 92 (K): H 8.165 8.165 8.057 0.108 RESID 93 (P): HA 4.419 4.419 4.401 0.018 RESID 93 (P): C 176.194 176.194 176.618 -0.424 RESID 93 (P): CA 63.418 63.418 63.131 0.287 RESID 93 (P): CB 31.896 31.896 31.934 -0.038 N HA C CA CB H RESID 3 (M): -3.854 -0.122 0.482 0.958 -1.023 0.247 RESID 4 (S): -6.068 -0.020 0.549 0.447 1.794 -0.452 RESID 5 (G): 0.785 ----- 0.612 0.423 ----- 0.955 RESID 6 (G): -0.568 ----- -0.793 0.327 ----- -0.132 RESID 7 (S): -0.460 ----- 0.599 -0.110 -0.525 -0.132 RESID 8 (P): ----- 0.010 -0.050 0.550 -0.276 ----- RESID 9 (L): -5.188 -0.039 0.735 0.730 2.292 -0.301 RESID 10 (A): -0.971 0.113 0.468 -0.338 0.530 0.408 RESID 11 (T): -3.512 -0.165 0.274 0.271 -0.819 0.138 RESID 12 (G): -2.796 ----- 0.367 -0.561 ----- 0.104 RESID 13 (T): -3.578 0.159 0.225 -0.027 1.804 0.095 RESID 14 (T): -1.223 -0.230 0.365 0.844 -0.847 0.460 RESID 15 (A): -1.716 -0.218 0.632 0.948 0.080 -0.123 RESID 16 (N): -3.388 0.012 0.513 -0.234 -0.330 0.136 RESID 17 (T): 1.206 -0.150 0.119 0.115 0.244 -0.220 RESID 18 (R): -2.970 -0.164 -0.664 0.598 -0.157 -0.573 RESID 19 (G): 0.221 ----- 0.587 0.898 ----- 0.089 RESID 20 (A): -1.781 -0.111 1.332 0.565 0.848 0.513 RESID 21 (S): -3.499 -0.174 1.482 -0.159 -0.354 0.221 RESID 22 (Q): -2.165 -0.163 1.315 -0.278 -0.499 0.134 RESID 23 (K): -0.668 -0.332 0.611 0.453 -0.420 -0.029 RESID 24 (K): -0.144 -0.216 0.765 -0.099 -0.431 -0.128 RESID 25 (G): 0.062 ----- 0.576 0.344 ----- -0.043 RESID 26 (G): -1.574 ----- -0.462 0.394 ----- 0.284 RESID 27 (E): -1.185 0.202 -1.145 -0.199 -0.925 -0.151 RESID 28 (P): ----- -0.188 ----- 1.254 0.561 ----- RESID 29 (P): ----- -0.031 -0.379 0.283 0.270 ----- RESID 30 (A): -2.907 0.039 -0.859 -0.542 0.146 -0.142 RESID 31 (L): -0.325 0.037 1.037 0.116 0.063 0.607 RESID 32 (I): 1.650 -0.408 -0.126 0.273 -1.155 -0.119 RESID 33 (V): 5.130 0.093 -0.017 -0.959 0.647 -0.196 RESID 34 (D): 6.038 -0.051 0.181 0.696 -0.651 0.549 RESID 35 (P): ----- -0.195 1.159 0.363 -0.300 ----- RESID 36 (L): 3.069 -0.316 1.106 -0.176 -0.921 0.528 RESID 37 (M): -0.326 -0.149 0.443 0.220 -1.224 -0.055 RESID 38 (K): -3.393 -0.391 0.677 1.177 -0.442 -0.279 RESID 39 (Y): -3.176 0.282 -1.665 -1.663 1.538 -0.642 RESID 40 (I): -4.671 -0.169 -0.427 -2.147 1.764 0.076 RESID 41 (C): 0.831 -0.224 0.618 0.675 4.340 -0.339 RESID 42 (H): -0.730 -0.128 -1.205 -0.335 -0.643 0.244 RESID 43 (I): 0.624 -0.086 0.174 -0.666 -1.570 0.986 RESID 44 (C): 2.004 -0.027 -0.224 1.872 1.432 -0.136 RESID 45 (N): -3.123 0.018 -0.612 -1.107 0.599 -0.664 RESID 46 (R): -5.087 0.424 0.076 -2.007 3.708 0.315 RESID 47 (G): -1.927 ----- -0.214 0.155 ----- 0.019 RESID 48 (D): -2.052 0.099 -3.008 -2.667 -0.443 -0.148 RESID 49 (V): -2.842 -0.417 0.987 0.392 0.388 0.781 RESID 50 (E): -2.887 -0.336 0.431 1.128 -0.329 1.260 RESID 51 (E): -1.890 0.167 -0.391 -0.438 -1.069 1.352 RESID 52 (S): 3.409 0.092 -1.185 1.065 0.775 0.695 RESID 53 (M): -2.647 0.158 -1.115 -0.304 1.298 0.429 RESID 54 (L): -0.527 -0.120 -0.152 0.022 1.631 0.293 RESID 55 (L): -3.511 -0.068 0.254 0.068 -0.041 -0.368 RESID 56 (C): -2.758 0.003 3.186 2.332 5.092 0.233 RESID 57 (D): 1.923 0.268 -0.167 1.971 1.794 1.242 RESID 58 (G): 2.081 ----- 0.378 0.766 ----- 1.606 RESID 59 (C): 3.003 -0.032 1.281 1.019 3.670 0.150 RESID 60 (D): -0.108 0.379 -0.658 0.503 1.295 -0.560 RESID 61 (D): 1.021 0.345 -1.047 0.695 1.718 0.791 RESID 62 (S): -7.125 0.468 0.284 -2.476 1.536 -0.070 RESID 63 (Y): -1.988 0.670 0.737 -0.293 1.124 -0.003 RESID 64 (H): 4.849 -0.549 1.793 3.750 -1.254 0.925 RESID 65 (T): -2.201 -0.257 0.877 -1.069 -2.530 0.669 RESID 66 (F): -3.787 0.013 0.669 -1.526 0.018 -1.382 RESID 67 (C): 4.254 0.131 -1.155 1.195 3.004 0.133 RESID 68 (L): 0.685 -0.171 -1.374 -0.619 1.713 -1.264 RESID 69 (L): -0.923 -0.216 -0.068 -1.447 1.248 0.118 RESID 70 (P): ----- 0.139 ----- 0.621 1.440 ----- RESID 71 (P): ----- -0.108 0.960 0.381 -0.613 ----- RESID 72 (L): -6.438 0.375 0.364 -0.676 3.754 -0.603 RESID 73 (T): -2.352 0.088 -1.005 -1.592 -0.149 0.870 RESID 74 (S): -3.091 0.115 -1.675 -0.637 0.598 -0.353 RESID 75 (I): -1.449 0.032 -1.035 -0.676 1.285 0.026 RESID 76 (P): ----- -0.134 -1.032 0.618 -0.269 ----- RESID 77 (K): 1.614 -0.005 -0.195 0.058 1.690 -0.260 RESID 78 (G): 0.730 ----- -1.156 -1.276 ----- 0.033 RESID 79 (E): -4.173 0.109 0.265 0.812 1.095 0.210 RESID 80 (W): -1.180 -0.393 -1.338 3.038 -0.967 1.289 RESID 81 (L): -1.541 0.857 -0.381 -0.472 -0.267 -1.181 RESID 82 (C): 6.963 -0.419 -2.606 1.142 3.254 1.243 RESID 83 (P): ----- 0.162 -0.212 -0.623 0.497 ----- RESID 84 (R): 0.028 0.130 0.640 -0.058 0.651 -0.203 RESID 85 (C): 7.495 -0.422 0.724 4.405 3.483 0.462 RESID 86 (V): -2.176 0.016 -0.563 -1.085 -0.036 0.326 RESID 87 (V): 1.388 0.041 0.794 1.081 2.568 -0.120 RESID 88 (E): -0.809 0.177 -0.752 -1.138 0.076 0.148 RESID 89 (E): 3.366 0.274 0.456 -0.915 1.485 -0.444 RESID 90 (V): 0.376 0.257 0.656 -0.659 2.182 -0.081 RESID 91 (S): -2.392 -0.183 0.793 0.138 -0.322 0.121 RESID 92 (K): -0.956 -0.177 0.449 0.312 -1.298 0.108 RESID 93 (P): ----- 0.018 -0.424 0.287 -0.038 ----- DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 82 Average Difference: 0.853 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 100 Average Difference: 0.015 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 89 Average Difference: -0.040 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 92 Average Difference: -0.124 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 83 Average Difference: -0.607 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 83 Average Difference: -0.125 +/- 0.564 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.514 0.236 RESID 2 (H): CA 56.292 56.292 56.759 -0.467 RESID 2 (H): CB 30.558 30.558 29.931 0.627 RESID 2 (H): H 8.134 8.134 8.780 -0.646 RESID 3 (M): N 123.164 123.164 121.603 1.561 RESID 3 (M): HA 4.494 4.494 4.390 0.104 RESID 3 (M): C 176.078 176.078 175.462 0.616 RESID 3 (M): CA 55.504 55.504 55.418 0.086 RESID 3 (M): CB 32.860 32.860 33.186 -0.326 RESID 3 (M): H 8.419 8.419 7.110 1.309 RESID 4 (S): N 117.403 117.403 121.600 -4.197 RESID 4 (S): HA 4.439 4.439 4.597 -0.158 RESID 4 (S): C 175.011 175.011 174.034 0.977 RESID 4 (S): CA 58.516 58.516 58.167 0.349 RESID 4 (S): CB 63.773 63.773 63.737 0.036 RESID 4 (S): H 8.416 8.416 8.872 -0.456 RESID 5 (G): N 111.174 111.174 109.292 1.882 RESID 5 (G): C 174.567 174.567 174.284 0.283 RESID 5 (G): CA 45.185 45.185 45.135 0.050 RESID 5 (G): H 8.475 8.475 8.197 0.278 RESID 6 (G): N 108.594 108.594 112.035 -3.441 RESID 6 (G): C 173.781 173.781 174.519 -0.738 RESID 6 (G): CA 44.983 44.983 45.276 -0.293 RESID 6 (G): H 8.274 8.274 8.517 -0.243 RESID 7 (S): N 116.558 116.558 117.329 -0.771 RESID 7 (S): C 172.995 172.995 174.073 -1.078 RESID 7 (S): CA 56.387 56.387 56.103 0.284 RESID 7 (S): CB 63.508 63.508 63.818 -0.310 RESID 7 (S): H 8.220 8.220 8.117 0.103 RESID 8 (P): HA 4.454 4.454 4.714 -0.260 RESID 8 (P): C 176.864 176.864 176.195 0.669 RESID 8 (P): CA 63.349 63.349 62.838 0.511 RESID 8 (P): CB 32.010 32.010 31.646 0.364 RESID 9 (L): N 121.497 121.497 119.317 2.180 RESID 9 (L): HA 4.304 4.304 4.181 0.123 RESID 9 (L): C 177.237 177.237 177.739 -0.502 RESID 9 (L): CA 55.023 55.023 56.009 -0.986 RESID 9 (L): CB 42.353 42.353 41.774 0.579 RESID 9 (L): H 8.196 8.196 7.545 0.651 RESID 10 (A): N 124.964 124.964 120.831 4.133 RESID 10 (A): HA 4.402 4.402 4.307 0.095 RESID 10 (A): C 177.812 177.812 177.359 0.453 RESID 10 (A): CA 52.408 52.408 51.676 0.732 RESID 10 (A): CB 19.238 19.238 18.488 0.750 RESID 10 (A): H 8.242 8.242 7.876 0.366 RESID 11 (T): N 112.852 112.852 119.009 -6.157 RESID 11 (T): HA 4.341 4.341 4.354 -0.013 RESID 11 (T): C 175.181 175.181 175.827 -0.646 RESID 11 (T): CA 61.870 61.870 62.364 -0.494 RESID 11 (T): CB 69.622 69.622 70.137 -0.515 RESID 11 (T): H 8.081 8.081 8.032 0.049 RESID 12 (G): N 110.929 110.929 112.923 -1.994 RESID 12 (G): C 174.395 174.395 174.146 0.249 RESID 12 (G): CA 45.376 45.376 44.330 1.046 RESID 12 (G): H 8.408 8.408 8.213 0.195 RESID 13 (T): N 113.482 113.482 116.313 -2.831 RESID 13 (T): HA 4.445 4.445 4.200 0.245 RESID 13 (T): C 174.889 174.889 173.677 1.212 RESID 13 (T): CA 61.816 61.816 63.559 -1.744 RESID 13 (T): CB 69.812 69.812 68.550 1.262 RESID 13 (T): H 8.130 8.130 8.332 -0.202 RESID 14 (T): N 116.080 116.080 121.627 -5.547 RESID 14 (T): HA 4.370 4.370 4.380 -0.010 RESID 14 (T): C 174.385 174.385 173.641 0.744 RESID 14 (T): CA 61.788 61.788 61.924 -0.136 RESID 14 (T): CB 69.696 69.696 69.548 0.148 RESID 14 (T): H 8.199 8.199 7.884 0.315 RESID 15 (A): N 126.054 126.054 126.899 -0.845 RESID 15 (A): HA 4.301 4.301 4.336 -0.035 RESID 15 (A): C 177.469 177.469 177.213 0.256 RESID 15 (A): CA 52.846 52.846 52.046 0.800 RESID 15 (A): CB 19.184 19.184 19.152 0.032 RESID 15 (A): H 8.349 8.349 8.076 0.273 RESID 16 (N): N 117.718 117.718 123.179 -5.461 RESID 16 (N): HA 4.744 4.744 4.833 -0.089 RESID 16 (N): C 175.575 175.575 174.713 0.862 RESID 16 (N): CA 53.197 53.197 52.754 0.443 RESID 16 (N): CB 38.732 38.732 39.696 -0.964 RESID 16 (N): H 8.403 8.403 8.651 -0.248 RESID 17 (T): N 114.153 114.153 122.515 -8.362 RESID 17 (T): HA 4.312 4.312 4.274 0.038 RESID 17 (T): C 174.799 174.799 173.872 0.927 RESID 17 (T): CA 61.973 61.973 63.297 -1.324 RESID 17 (T): CB 69.624 69.624 68.665 0.959 RESID 17 (T): H 8.081 8.081 8.696 -0.615 RESID 18 (R): N 122.990 122.990 127.378 -4.388 RESID 18 (R): HA 4.325 4.325 4.656 -0.331 RESID 18 (R): C 176.875 176.875 175.064 1.811 RESID 18 (R): CA 56.551 56.551 55.703 0.848 RESID 18 (R): CB 30.587 30.587 31.622 -1.035 RESID 18 (R): H 8.351 8.351 7.883 0.468 RESID 19 (G): N 109.993 109.993 107.909 2.084 RESID 19 (G): C 174.002 174.002 173.564 0.438 RESID 19 (G): CA 45.314 45.314 43.937 1.377 RESID 19 (G): H 8.394 8.394 8.245 0.149 RESID 20 (A): N 123.732 123.732 125.808 -2.076 RESID 20 (A): HA 4.342 4.342 4.391 -0.049 RESID 20 (A): C 178.034 178.034 177.275 0.759 RESID 20 (A): CA 52.650 52.650 52.291 0.359 RESID 20 (A): CB 19.221 19.221 18.884 0.337 RESID 20 (A): H 8.185 8.185 8.180 0.005 RESID 21 (S): N 114.750 114.750 121.323 -6.573 RESID 21 (S): HA 4.419 4.419 4.412 0.007 RESID 21 (S): C 174.627 174.627 173.780 0.847 RESID 21 (S): CA 58.495 58.495 58.502 -0.007 RESID 21 (S): CB 63.697 63.697 62.304 1.393 RESID 21 (S): H 8.319 8.319 8.455 -0.136 RESID 22 (Q): N 122.092 122.092 120.836 1.256 RESID 22 (Q): HA 4.344 4.344 4.434 -0.090 RESID 22 (Q): C 175.857 175.857 174.859 0.998 RESID 22 (Q): CA 55.775 55.775 56.285 -0.510 RESID 22 (Q): CB 29.398 29.398 30.835 -1.437 RESID 22 (Q): H 8.343 8.343 7.657 0.686 RESID 23 (K): N 122.663 122.663 128.330 -5.667 RESID 23 (K): HA 4.297 4.297 4.339 -0.042 RESID 23 (K): C 176.502 176.502 176.737 -0.235 RESID 23 (K): CA 56.315 56.315 56.303 0.012 RESID 23 (K): CB 33.048 33.048 31.316 1.732 RESID 23 (K): H 8.309 8.309 8.579 -0.270 RESID 24 (K): N 123.434 123.434 118.821 4.613 RESID 24 (K): HA 4.326 4.326 4.275 0.051 RESID 24 (K): C 177.026 177.026 177.645 -0.619 RESID 24 (K): CA 56.359 56.359 57.279 -0.920 RESID 24 (K): CB 32.993 32.993 32.164 0.829 RESID 24 (K): H 8.469 8.469 7.756 0.713 RESID 25 (G): N 110.813 110.813 107.836 2.977 RESID 25 (G): C 174.476 174.476 174.516 -0.040 RESID 25 (G): CA 45.274 45.274 44.423 0.851 RESID 25 (G): H 8.531 8.531 8.246 0.285 RESID 26 (G): N 108.690 108.690 107.954 0.736 RESID 26 (G): C 173.851 173.851 174.812 -0.961 RESID 26 (G): CA 45.069 45.069 44.904 0.165 RESID 26 (G): H 8.279 8.279 7.575 0.704 RESID 27 (E): N 121.707 121.707 121.870 -0.163 RESID 27 (E): HA 4.584 4.584 4.338 0.246 RESID 27 (E): C 174.204 174.204 174.751 -0.547 RESID 27 (E): CA 54.440 54.440 55.255 -0.815 RESID 27 (E): CB 29.437 29.437 29.857 -0.420 RESID 27 (E): H 8.321 8.321 8.248 0.073 RESID 28 (P): HA 4.394 4.394 4.524 -0.130 RESID 28 (P): CA 62.811 62.811 61.844 0.967 RESID 28 (P): CB 32.158 32.158 31.320 0.838 RESID 29 (P): HA 4.397 4.397 4.374 0.023 RESID 29 (P): C 176.462 176.462 176.226 0.236 RESID 29 (P): CA 62.844 62.844 62.903 -0.059 RESID 29 (P): CB 31.961 31.961 29.587 2.374 RESID 30 (A): N 123.850 123.850 123.484 0.366 RESID 30 (A): HA 4.274 4.274 4.153 0.121 RESID 30 (A): C 177.368 177.368 178.042 -0.674 RESID 30 (A): CA 52.257 52.257 54.167 -1.910 RESID 30 (A): CB 19.237 19.237 19.067 0.171 RESID 30 (A): H 8.290 8.290 7.902 0.388 RESID 31 (L): N 121.430 121.430 120.647 0.783 RESID 31 (L): HA 4.333 4.333 4.340 -0.007 RESID 31 (L): C 176.804 176.804 176.514 0.290 RESID 31 (L): CA 55.015 55.015 54.081 0.934 RESID 31 (L): CB 42.444 42.444 40.940 1.504 RESID 31 (L): H 8.139 8.139 8.107 0.032 RESID 32 (I): N 123.070 123.070 120.169 2.901 RESID 32 (I): HA 4.168 4.168 3.979 0.189 RESID 32 (I): C 175.887 175.887 175.538 0.349 RESID 32 (I): CA 60.690 60.690 61.793 -1.103 RESID 32 (I): CB 38.477 38.477 37.651 0.826 RESID 32 (I): H 8.140 8.140 7.801 0.339 RESID 33 (V): N 124.923 124.923 127.089 -2.166 RESID 33 (V): HA 4.087 4.087 4.350 -0.263 RESID 33 (V): C 175.232 175.232 174.977 0.255 RESID 33 (V): CA 61.851 61.851 61.555 0.296 RESID 33 (V): CB 32.920 32.920 33.724 -0.805 RESID 33 (V): H 8.198 8.198 8.084 0.114 RESID 34 (D): N 125.813 125.813 125.848 -0.035 RESID 34 (D): HA 4.860 4.860 4.885 -0.025 RESID 34 (D): C 174.919 174.919 174.395 0.524 RESID 34 (D): CA 51.926 51.926 51.881 0.045 RESID 34 (D): CB 41.504 41.504 40.706 0.798 RESID 34 (D): H 8.336 8.336 8.528 -0.192 RESID 35 (P): HA 4.364 4.364 4.465 -0.101 RESID 35 (P): C 177.091 177.091 176.044 1.047 RESID 35 (P): CA 63.514 63.514 62.692 0.822 RESID 35 (P): CB 32.173 32.173 31.058 1.115 RESID 36 (L): N 119.977 119.977 113.043 6.934 RESID 36 (L): HA 4.256 4.256 4.081 0.175 RESID 36 (L): C 177.479 177.479 177.232 0.247 RESID 36 (L): CA 55.226 55.226 55.836 -0.610 RESID 36 (L): CB 41.635 41.635 41.219 0.416 RESID 36 (L): H 8.316 8.316 7.219 1.097 RESID 37 (M): N 120.231 120.231 119.598 0.633 RESID 37 (M): HA 4.326 4.326 4.222 0.104 RESID 37 (M): C 175.171 175.171 176.649 -1.478 RESID 37 (M): CA 55.160 55.160 56.825 -1.665 RESID 37 (M): CB 32.514 32.514 32.588 -0.074 RESID 37 (M): H 7.893 7.893 7.938 -0.045 RESID 38 (K): N 122.361 122.361 118.758 3.603 RESID 38 (K): HA 4.160 4.160 4.396 -0.236 RESID 38 (K): C 175.837 175.837 174.588 1.249 RESID 38 (K): CA 56.105 56.105 55.464 0.641 RESID 38 (K): CB 33.214 33.214 34.752 -1.538 RESID 38 (K): H 7.929 7.929 7.599 0.330 RESID 39 (Y): N 120.347 120.347 121.809 -1.462 RESID 39 (Y): HA 4.570 4.570 4.581 -0.011 RESID 39 (Y): C 174.325 174.325 176.131 -1.806 RESID 39 (Y): CA 57.424 57.424 58.933 -1.509 RESID 39 (Y): CB 38.609 38.609 38.784 -0.175 RESID 39 (Y): H 8.020 8.020 8.481 -0.461 RESID 40 (I): N 119.688 119.688 123.418 -3.730 RESID 40 (I): HA 3.975 3.975 4.268 -0.293 RESID 40 (I): C 175.181 175.181 174.091 1.090 RESID 40 (I): CA 58.580 58.580 59.654 -1.075 RESID 40 (I): CB 39.694 39.694 41.176 -1.482 RESID 40 (I): H 8.000 8.000 8.162 -0.162 RESID 41 (C): N 129.049 129.049 127.438 1.611 RESID 41 (C): HA 3.972 3.972 4.820 -0.848 RESID 41 (C): C 177.197 177.197 176.225 0.972 RESID 41 (C): CA 59.057 59.057 57.683 1.374 RESID 41 (C): CB 31.374 31.374 26.641 4.733 RESID 41 (C): H 7.990 7.990 8.426 -0.436 RESID 42 (H): N 127.633 127.633 128.266 -0.633 RESID 42 (H): HA 4.132 4.132 4.157 -0.025 RESID 42 (H): C 174.385 174.385 176.348 -1.963 RESID 42 (H): CA 57.991 57.991 59.459 -1.468 RESID 42 (H): CB 28.700 28.700 30.069 -1.369 RESID 42 (H): H 8.933 8.933 8.251 0.682 RESID 43 (I): N 119.482 119.482 118.057 1.425 RESID 43 (I): HA 4.165 4.165 3.809 0.356 RESID 43 (I): C 176.673 176.673 177.099 -0.426 RESID 43 (I): CA 62.122 62.122 63.491 -1.369 RESID 43 (I): CB 38.334 38.334 38.050 0.284 RESID 43 (I): H 8.944 8.944 8.378 0.566 RESID 44 (C): N 117.996 117.996 116.027 1.969 RESID 44 (C): HA 4.884 4.884 4.486 0.398 RESID 44 (C): C 176.008 176.008 174.695 1.313 RESID 44 (C): CA 59.001 59.001 58.908 0.093 RESID 44 (C): CB 31.055 31.055 27.699 3.356 RESID 44 (C): H 8.221 8.221 8.093 0.128 RESID 45 (N): N 117.410 117.410 113.302 4.108 RESID 45 (N): HA 4.387 4.387 4.290 0.097 RESID 45 (N): C 173.893 173.893 174.195 -0.302 RESID 45 (N): CA 55.014 55.014 54.634 0.380 RESID 45 (N): CB 37.854 37.854 37.082 0.772 RESID 45 (N): H 8.040 8.040 8.244 -0.204 RESID 46 (R): N 117.127 117.127 115.964 1.163 RESID 46 (R): HA 4.720 4.720 4.751 -0.031 RESID 46 (R): C 176.865 176.865 175.706 1.159 RESID 46 (R): CA 55.427 55.427 54.424 1.003 RESID 46 (R): CB 34.152 34.152 31.335 2.817 RESID 46 (R): H 8.201 8.201 7.350 0.851 RESID 47 (G): N 109.334 109.334 107.712 1.622 RESID 47 (G): C 173.670 173.670 174.809 -1.139 RESID 47 (G): CA 45.017 45.017 46.595 -1.578 RESID 47 (G): H 8.902 8.902 8.675 0.227 RESID 48 (D): N 117.908 117.908 118.653 -0.745 RESID 48 (D): HA 4.700 4.700 4.333 0.367 RESID 48 (D): C 173.871 173.871 175.448 -1.577 RESID 48 (D): CA 52.409 52.409 56.438 -4.029 RESID 48 (D): CB 40.859 40.859 40.532 0.327 RESID 48 (D): H 8.046 8.046 8.349 -0.303 RESID 49 (V): N 117.921 117.921 122.845 -4.924 RESID 49 (V): HA 3.703 3.703 4.333 -0.630 RESID 49 (V): C 177.096 177.096 175.350 1.746 RESID 49 (V): CA 62.491 62.491 60.765 1.726 RESID 49 (V): CB 29.423 29.423 31.937 -2.514 RESID 49 (V): H 8.772 8.772 8.006 0.766 RESID 50 (E): N 120.434 120.434 128.280 -7.846 RESID 50 (E): HA 3.832 3.832 4.068 -0.236 RESID 50 (E): C 178.779 178.779 176.787 1.992 RESID 50 (E): CA 59.920 59.920 59.427 0.493 RESID 50 (E): CB 29.137 29.137 29.921 -0.784 RESID 50 (E): H 9.047 9.047 9.063 -0.016 RESID 51 (E): N 119.158 119.158 116.950 2.208 RESID 51 (E): HA 4.307 4.307 4.179 0.128 RESID 51 (E): C 177.358 177.358 177.391 -0.033 RESID 51 (E): CA 58.256 58.256 58.386 -0.131 RESID 51 (E): CB 28.225 28.225 29.666 -1.441 RESID 51 (E): H 9.822 9.822 8.344 1.478 RESID 52 (S): N 116.430 116.430 113.134 3.296 RESID 52 (S): HA 4.716 4.716 4.431 0.285 RESID 52 (S): C 172.309 172.309 174.882 -2.573 RESID 52 (S): CA 57.745 57.745 59.366 -1.621 RESID 52 (S): CB 64.494 64.494 63.962 0.532 RESID 52 (S): H 8.291 8.291 7.631 0.660 RESID 53 (M): N 121.812 121.812 123.733 -1.921 RESID 53 (M): HA 4.577 4.577 4.463 0.114 RESID 53 (M): C 174.385 174.385 175.130 -0.745 RESID 53 (M): CA 54.784 54.784 55.988 -1.204 RESID 53 (M): CB 33.410 33.410 32.956 0.453 RESID 53 (M): H 7.648 7.648 7.306 0.342 RESID 54 (L): N 128.167 128.167 127.354 0.813 RESID 54 (L): HA 4.248 4.248 4.486 -0.238 RESID 54 (L): C 175.111 175.111 175.756 -0.645 RESID 54 (L): CA 53.623 53.623 54.061 -0.438 RESID 54 (L): CB 43.759 43.759 43.261 0.498 RESID 54 (L): H 9.007 9.007 8.072 0.935 RESID 55 (L): N 122.173 122.173 121.927 0.246 RESID 55 (L): HA 4.805 4.805 4.541 0.264 RESID 55 (L): C 176.260 176.260 175.725 0.535 RESID 55 (L): CA 53.247 53.247 53.707 -0.460 RESID 55 (L): CB 43.273 43.273 43.414 -0.142 RESID 55 (L): H 8.139 8.139 8.279 -0.140 RESID 56 (C): N 126.541 126.541 127.939 -1.398 RESID 56 (C): HA 4.726 4.726 4.727 -0.001 RESID 56 (C): C 177.671 177.671 176.579 1.092 RESID 56 (C): CA 60.220 60.220 58.691 1.529 RESID 56 (C): CB 31.083 31.083 27.162 3.921 RESID 56 (C): H 8.996 8.996 8.605 0.391 RESID 57 (D): N 130.338 130.338 129.028 1.310 RESID 57 (D): HA 4.667 4.667 4.509 0.158 RESID 57 (D): C 176.159 176.159 177.018 -0.859 RESID 57 (D): CA 57.457 57.457 56.413 1.044 RESID 57 (D): CB 42.201 42.201 41.106 1.095 RESID 57 (D): H 9.373 9.373 8.771 0.602 RESID 58 (G): N 114.137 114.137 105.888 8.249 RESID 58 (G): C 174.801 174.801 173.895 0.906 RESID 58 (G): CA 45.982 45.982 44.703 1.279 RESID 58 (G): H 10.023 10.023 8.302 1.721 RESID 59 (C): N 120.775 120.775 117.383 3.392 RESID 59 (C): HA 4.891 4.891 4.678 0.213 RESID 59 (C): C 175.564 175.564 172.694 2.870 RESID 59 (C): CA 58.741 58.741 57.913 0.828 RESID 59 (C): CB 33.079 33.079 27.241 5.838 RESID 59 (C): H 8.132 8.132 7.324 0.808 RESID 60 (D): N 119.232 119.232 120.479 -1.247 RESID 60 (D): HA 4.689 4.689 4.918 -0.229 RESID 60 (D): C 174.738 174.738 175.805 -1.067 RESID 60 (D): CA 56.465 56.465 54.821 1.644 RESID 60 (D): CB 41.041 41.041 42.456 -1.415 RESID 60 (D): H 8.085 8.085 8.457 -0.372 RESID 61 (D): N 121.704 121.704 120.769 0.935 RESID 61 (D): HA 4.849 4.849 4.498 0.351 RESID 61 (D): C 175.454 175.454 175.475 -0.021 RESID 61 (D): CA 55.493 55.493 54.612 0.881 RESID 61 (D): CB 42.194 42.194 40.920 1.274 RESID 61 (D): H 8.703 8.703 7.705 0.998 RESID 62 (S): N 113.381 113.381 116.193 -2.812 RESID 62 (S): HA 5.703 5.703 5.228 0.475 RESID 62 (S): C 173.821 173.821 173.326 0.495 RESID 62 (S): CA 56.165 56.165 57.510 -1.345 RESID 62 (S): CB 65.275 65.275 66.557 -1.282 RESID 62 (S): H 8.313 8.313 7.911 0.402 RESID 63 (Y): N 120.467 120.467 121.143 -0.676 RESID 63 (Y): HA 5.351 5.351 4.629 0.722 RESID 63 (Y): C 175.393 175.393 174.610 0.783 RESID 63 (Y): CA 56.687 56.687 56.906 -0.219 RESID 63 (Y): CB 44.326 44.326 42.860 1.466 RESID 63 (Y): H 8.815 8.815 8.305 0.510 RESID 64 (H): N 121.957 121.957 119.957 2.000 RESID 64 (H): HA 4.850 4.850 4.889 -0.039 RESID 64 (H): C 178.559 178.559 176.614 1.945 RESID 64 (H): CA 57.490 57.490 55.281 2.209 RESID 64 (H): CB 31.036 31.036 30.849 0.187 RESID 64 (H): H 9.276 9.276 8.459 0.817 RESID 65 (T): N 113.100 113.100 114.634 -1.534 RESID 65 (T): HA 3.603 3.603 3.910 -0.307 RESID 65 (T): C 176.824 176.824 176.606 0.218 RESID 65 (T): CA 64.805 64.805 65.853 -1.048 RESID 65 (T): CB 66.441 66.441 69.055 -2.614 RESID 65 (T): H 8.832 8.832 7.985 0.847 RESID 66 (F): N 111.288 111.288 118.243 -6.955 RESID 66 (F): HA 4.725 4.725 4.634 0.091 RESID 66 (F): C 176.846 176.846 176.802 0.044 RESID 66 (F): CA 56.215 56.215 59.026 -2.811 RESID 66 (F): CB 37.430 37.430 37.895 -0.465 RESID 66 (F): H 6.541 6.541 7.834 -1.293 RESID 67 (C): N 123.228 123.228 118.165 5.063 RESID 67 (C): HA 4.493 4.493 4.402 0.091 RESID 67 (C): C 174.627 174.627 174.428 0.199 RESID 67 (C): CA 62.136 62.136 60.337 1.799 RESID 67 (C): CB 30.603 30.603 25.722 4.881 RESID 67 (C): H 7.384 7.384 7.813 -0.429 RESID 68 (L): N 119.645 119.645 118.803 0.842 RESID 68 (L): HA 4.127 4.127 4.695 -0.568 RESID 68 (L): C 174.738 174.738 175.471 -0.733 RESID 68 (L): CA 55.011 55.011 53.752 1.259 RESID 68 (L): CB 44.123 44.123 44.105 0.018 RESID 68 (L): H 6.514 6.514 7.237 -0.723 RESID 69 (L): N 119.803 119.803 122.019 -2.216 RESID 69 (L): HA 4.683 4.683 4.846 -0.163 RESID 69 (L): C 174.879 174.879 174.957 -0.078 RESID 69 (L): CA 51.217 51.217 51.503 -0.286 RESID 69 (L): CB 44.335 44.335 43.331 1.004 RESID 69 (L): H 8.050 8.050 8.378 -0.328 RESID 70 (P): HA 5.034 5.034 4.617 0.417 RESID 70 (P): CA 62.045 62.045 61.103 0.942 RESID 70 (P): CB 33.033 33.033 31.366 1.667 RESID 71 (P): HA 4.448 4.448 4.666 -0.218 RESID 71 (P): C 177.632 177.632 177.513 0.119 RESID 71 (P): CA 62.988 62.988 61.832 1.156 RESID 71 (P): CB 32.129 32.129 32.778 -0.648 RESID 72 (L): N 121.033 121.033 122.081 -1.048 RESID 72 (L): HA 4.646 4.646 4.404 0.242 RESID 72 (L): C 177.983 177.983 177.809 0.174 RESID 72 (L): CA 54.037 54.037 54.613 -0.576 RESID 72 (L): CB 43.384 43.384 39.314 4.070 RESID 72 (L): H 7.660 7.660 8.183 -0.523 RESID 73 (T): N 112.645 112.645 113.682 -1.037 RESID 73 (T): HA 4.289 4.289 4.170 0.119 RESID 73 (T): C 174.305 174.305 175.439 -1.134 RESID 73 (T): CA 62.324 62.324 63.665 -1.341 RESID 73 (T): CB 69.019 69.019 69.226 -0.207 RESID 73 (T): H 8.694 8.694 7.904 0.790 RESID 74 (S): N 114.234 114.234 117.024 -2.790 RESID 74 (S): HA 4.584 4.584 4.600 -0.016 RESID 74 (S): C 172.833 172.833 173.112 -0.279 RESID 74 (S): CA 56.827 56.827 57.194 -0.367 RESID 74 (S): CB 64.678 64.678 65.187 -0.509 RESID 74 (S): H 7.503 7.503 8.156 -0.653 RESID 75 (I): N 123.720 123.720 124.846 -1.126 RESID 75 (I): HA 4.079 4.079 4.205 -0.127 RESID 75 (I): C 174.819 174.819 175.097 -0.278 RESID 75 (I): CA 58.608 58.608 57.448 1.160 RESID 75 (I): CB 37.788 37.788 37.415 0.373 RESID 75 (I): H 8.498 8.498 8.433 0.065 RESID 76 (P): HA 4.408 4.408 4.799 -0.391 RESID 76 (P): C 176.339 176.339 176.416 -0.077 RESID 76 (P): CA 63.004 63.004 62.138 0.866 RESID 76 (P): CB 32.136 32.136 31.328 0.808 RESID 77 (K): N 121.662 121.662 125.591 -3.929 RESID 77 (K): HA 4.335 4.335 4.094 0.241 RESID 77 (K): C 177.278 177.278 176.839 0.439 RESID 77 (K): CA 56.298 56.298 57.480 -1.183 RESID 77 (K): CB 32.777 32.777 31.405 1.372 RESID 77 (K): H 8.516 8.516 8.142 0.374 RESID 78 (G): N 110.250 110.250 110.756 -0.506 RESID 78 (G): C 172.995 172.995 173.920 -0.925 RESID 78 (G): CA 44.546 44.546 44.574 -0.028 RESID 78 (G): H 8.150 8.150 8.310 -0.160 RESID 79 (E): N 121.820 121.820 116.877 4.943 RESID 79 (E): HA 4.369 4.369 3.983 0.386 RESID 79 (E): C 175.847 175.847 174.925 0.922 RESID 79 (E): CA 56.977 56.977 57.681 -0.704 RESID 79 (E): CB 30.638 30.638 29.557 1.081 RESID 79 (E): H 8.342 8.342 7.893 0.449 RESID 80 (W): N 126.690 126.690 120.851 5.839 RESID 80 (W): HA 4.514 4.514 4.905 -0.391 RESID 80 (W): C 172.733 172.733 174.357 -1.624 RESID 80 (W): CA 59.568 59.568 56.453 3.115 RESID 80 (W): CB 30.409 30.409 31.994 -1.585 RESID 80 (W): H 9.370 9.370 8.335 1.035 RESID 81 (L): N 125.572 125.572 127.287 -1.715 RESID 81 (L): HA 5.021 5.021 4.282 0.739 RESID 81 (L): C 174.617 174.617 175.390 -0.773 RESID 81 (L): CA 51.434 51.434 52.650 -1.216 RESID 81 (L): CB 44.860 44.860 43.123 1.737 RESID 81 (L): H 6.540 6.540 8.308 -1.768 RESID 82 (C): N 125.868 125.868 120.659 5.209 RESID 82 (C): HA 3.529 3.529 3.722 -0.193 RESID 82 (C): C 172.652 172.652 174.766 -2.114 RESID 82 (C): CA 56.562 56.562 55.993 0.569 RESID 82 (C): CB 29.544 29.544 26.427 3.117 RESID 82 (C): H 9.086 9.086 7.794 1.292 RESID 83 (P): HA 4.068 4.068 4.202 -0.134 RESID 83 (P): C 178.541 178.541 178.797 -0.256 RESID 83 (P): CA 65.267 65.267 66.050 -0.783 RESID 83 (P): CB 32.209 32.209 31.629 0.580 RESID 84 (R): N 117.140 117.140 117.036 0.104 RESID 84 (R): HA 4.197 4.197 4.065 0.132 RESID 84 (R): C 177.983 177.983 177.050 0.933 RESID 84 (R): CA 58.537 58.537 58.557 -0.020 RESID 84 (R): CB 30.815 30.815 29.070 1.745 RESID 84 (R): H 8.041 8.041 8.223 -0.182 RESID 85 (C): N 123.417 123.417 115.616 7.801 RESID 85 (C): HA 3.903 3.903 4.307 -0.404 RESID 85 (C): C 177.298 177.298 176.480 0.818 RESID 85 (C): CA 64.168 64.168 59.814 4.354 RESID 85 (C): CB 30.038 30.038 26.800 3.237 RESID 85 (C): H 8.210 8.210 7.421 0.789 RESID 86 (V): N 118.037 118.037 119.701 -1.664 RESID 86 (V): HA 3.640 3.640 3.499 0.141 RESID 86 (V): C 176.623 176.623 177.615 -0.992 RESID 86 (V): CA 64.508 64.508 65.705 -1.197 RESID 86 (V): CB 31.802 31.802 32.033 -0.231 RESID 86 (V): H 7.951 7.951 7.986 -0.035 RESID 87 (V): N 119.227 119.227 112.103 7.124 RESID 87 (V): HA 3.976 3.976 3.528 0.448 RESID 87 (V): C 176.774 176.774 176.408 0.366 RESID 87 (V): CA 63.182 63.182 65.469 -2.287 RESID 87 (V): CB 32.210 32.210 29.993 2.217 RESID 87 (V): H 7.255 7.255 7.763 -0.508 RESID 88 (E): N 122.469 122.469 120.527 1.942 RESID 88 (E): HA 4.199 4.199 4.373 -0.174 RESID 88 (E): C 176.623 176.623 176.028 0.595 RESID 88 (E): CA 56.950 56.950 56.813 0.137 RESID 88 (E): CB 30.090 30.090 30.390 -0.300 RESID 88 (E): H 7.986 7.986 7.885 0.101 RESID 89 (E): N 121.343 121.343 114.392 6.951 RESID 89 (E): HA 4.189 4.189 4.448 -0.259 RESID 89 (E): C 176.744 176.744 175.249 1.495 RESID 89 (E): CA 56.956 56.956 55.586 1.370 RESID 89 (E): CB 29.912 29.912 31.513 -1.601 RESID 89 (E): H 8.168 8.168 8.459 -0.291 RESID 90 (V): N 120.127 120.127 122.319 -2.192 RESID 90 (V): HA 4.084 4.084 4.062 0.022 RESID 90 (V): C 176.290 176.290 175.358 0.932 RESID 90 (V): CA 62.592 62.592 61.459 1.133 RESID 90 (V): CB 32.527 32.527 31.617 0.910 RESID 90 (V): H 8.027 8.027 8.208 -0.181 RESID 91 (S): N 118.678 118.678 124.065 -5.387 RESID 91 (S): HA 4.439 4.439 4.239 0.200 RESID 91 (S): C 173.932 173.932 174.063 -0.131 RESID 91 (S): CA 58.189 58.189 59.406 -1.217 RESID 91 (S): CB 63.706 63.706 62.708 0.998 RESID 91 (S): H 8.222 8.222 7.985 0.237 RESID 92 (K): N 124.547 124.547 122.713 1.834 RESID 92 (K): HA 4.607 4.607 4.211 0.396 RESID 92 (K): C 174.395 174.395 174.188 0.207 RESID 92 (K): CA 54.272 54.272 56.014 -1.742 RESID 92 (K): CB 32.646 32.646 30.623 2.023 RESID 92 (K): H 8.165 8.165 8.581 -0.416 RESID 93 (P): HA 4.419 4.419 4.435 -0.016 RESID 93 (P): C 176.194 176.194 176.489 -0.295 RESID 93 (P): CA 63.418 63.418 63.210 0.208 RESID 93 (P): CB 31.896 31.896 32.265 -0.369 N HA C CA CB H RESID 3 (M): 1.561 0.104 0.616 0.086 -0.326 1.309 RESID 4 (S): -4.197 -0.158 0.977 0.349 0.036 -0.456 RESID 5 (G): 1.882 ----- 0.283 0.050 ----- 0.278 RESID 6 (G): -3.441 ----- -0.738 -0.293 ----- -0.243 RESID 7 (S): -0.771 ----- -1.078 0.284 -0.310 0.103 RESID 8 (P): ----- -0.260 0.669 0.511 0.364 ----- RESID 9 (L): 2.180 0.123 -0.502 -0.986 0.579 0.651 RESID 10 (A): 4.133 0.095 0.453 0.732 0.750 0.366 RESID 11 (T): -6.157 -0.013 -0.646 -0.494 -0.515 0.049 RESID 12 (G): -1.994 ----- 0.249 1.046 ----- 0.195 RESID 13 (T): -2.831 0.245 1.212 -1.744 1.262 -0.202 RESID 14 (T): -5.547 -0.010 0.744 -0.136 0.148 0.315 RESID 15 (A): -0.845 -0.035 0.256 0.800 0.032 0.273 RESID 16 (N): -5.461 -0.089 0.862 0.443 -0.964 -0.248 RESID 17 (T): -8.362 0.038 0.927 -1.324 0.959 -0.615 RESID 18 (R): -4.388 -0.331 1.811 0.848 -1.035 0.468 RESID 19 (G): 2.084 ----- 0.438 1.377 ----- 0.149 RESID 20 (A): -2.076 -0.049 0.759 0.359 0.337 0.005 RESID 21 (S): -6.573 0.007 0.847 -0.007 1.393 -0.136 RESID 22 (Q): 1.256 -0.090 0.998 -0.510 -1.437 0.686 RESID 23 (K): -5.667 -0.042 -0.235 0.012 1.732 -0.270 RESID 24 (K): 4.613 0.051 -0.619 -0.920 0.829 0.713 RESID 25 (G): 2.977 ----- -0.040 0.851 ----- 0.285 RESID 26 (G): 0.736 ----- -0.961 0.165 ----- 0.704 RESID 27 (E): -0.163 0.246 -0.547 -0.815 -0.420 0.073 RESID 28 (P): ----- -0.130 ----- 0.967 0.838 ----- RESID 29 (P): ----- 0.023 0.236 -0.059 2.374 ----- RESID 30 (A): 0.366 0.121 -0.674 -1.910 0.171 0.388 RESID 31 (L): 0.783 -0.007 0.290 0.934 1.504 0.032 RESID 32 (I): 2.901 0.189 0.349 -1.103 0.826 0.339 RESID 33 (V): -2.166 -0.263 0.255 0.296 -0.805 0.114 RESID 34 (D): -0.035 -0.025 0.524 0.045 0.798 -0.192 RESID 35 (P): ----- -0.101 1.047 0.822 1.115 ----- RESID 36 (L): 6.934 0.175 0.247 -0.610 0.416 1.097 RESID 37 (M): 0.633 0.104 -1.478 -1.665 -0.074 -0.045 RESID 38 (K): 3.603 -0.236 1.249 0.641 -1.538 0.330 RESID 39 (Y): -1.462 -0.011 -1.806 -1.509 -0.175 -0.461 RESID 40 (I): -3.730 -0.293 1.090 -1.075 -1.482 -0.162 RESID 41 (C): 1.611 -0.848 0.972 1.374 4.733 -0.436 RESID 42 (H): -0.633 -0.025 -1.963 -1.468 -1.369 0.682 RESID 43 (I): 1.425 0.356 -0.426 -1.369 0.284 0.566 RESID 44 (C): 1.969 0.398 1.313 0.093 3.356 0.128 RESID 45 (N): 4.108 0.097 -0.302 0.380 0.772 -0.204 RESID 46 (R): 1.163 -0.031 1.159 1.003 2.817 0.851 RESID 47 (G): 1.622 ----- -1.139 -1.578 ----- 0.227 RESID 48 (D): -0.745 0.367 -1.577 -4.029 0.327 -0.303 RESID 49 (V): -4.924 -0.630 1.746 1.726 -2.514 0.766 RESID 50 (E): -7.846 -0.236 1.992 0.493 -0.784 -0.016 RESID 51 (E): 2.208 0.128 -0.033 -0.131 -1.441 1.478 RESID 52 (S): 3.296 0.285 -2.573 -1.621 0.532 0.660 RESID 53 (M): -1.921 0.114 -0.745 -1.204 0.453 0.342 RESID 54 (L): 0.813 -0.238 -0.645 -0.438 0.498 0.935 RESID 55 (L): 0.246 0.264 0.535 -0.460 -0.142 -0.140 RESID 56 (C): -1.398 -0.001 1.092 1.529 3.921 0.391 RESID 57 (D): 1.310 0.158 -0.859 1.044 1.095 0.602 RESID 58 (G): 8.249 ----- 0.906 1.279 ----- 1.721 RESID 59 (C): 3.392 0.213 2.870 0.828 5.838 0.808 RESID 60 (D): -1.247 -0.229 -1.067 1.644 -1.415 -0.372 RESID 61 (D): 0.935 0.351 -0.021 0.881 1.274 0.998 RESID 62 (S): -2.812 0.475 0.495 -1.345 -1.282 0.402 RESID 63 (Y): -0.676 0.722 0.783 -0.219 1.466 0.510 RESID 64 (H): 2.000 -0.039 1.945 2.209 0.187 0.817 RESID 65 (T): -1.534 -0.307 0.218 -1.048 -2.614 0.847 RESID 66 (F): -6.955 0.091 0.044 -2.811 -0.465 -1.293 RESID 67 (C): 5.063 0.091 0.199 1.799 4.881 -0.429 RESID 68 (L): 0.842 -0.568 -0.733 1.259 0.018 -0.723 RESID 69 (L): -2.216 -0.163 -0.078 -0.286 1.004 -0.328 RESID 70 (P): ----- 0.417 ----- 0.942 1.667 ----- RESID 71 (P): ----- -0.218 0.119 1.156 -0.648 ----- RESID 72 (L): -1.048 0.242 0.174 -0.576 4.070 -0.523 RESID 73 (T): -1.037 0.119 -1.134 -1.341 -0.207 0.790 RESID 74 (S): -2.790 -0.016 -0.279 -0.367 -0.509 -0.653 RESID 75 (I): -1.126 -0.127 -0.278 1.160 0.373 0.065 RESID 76 (P): ----- -0.391 -0.077 0.866 0.808 ----- RESID 77 (K): -3.929 0.241 0.439 -1.183 1.372 0.374 RESID 78 (G): -0.506 ----- -0.925 -0.028 ----- -0.160 RESID 79 (E): 4.943 0.386 0.922 -0.704 1.081 0.449 RESID 80 (W): 5.839 -0.391 -1.624 3.115 -1.585 1.035 RESID 81 (L): -1.715 0.739 -0.773 -1.216 1.737 -1.768 RESID 82 (C): 5.209 -0.193 -2.114 0.569 3.117 1.292 RESID 83 (P): ----- -0.134 -0.256 -0.783 0.580 ----- RESID 84 (R): 0.104 0.132 0.933 -0.020 1.745 -0.182 RESID 85 (C): 7.801 -0.404 0.818 4.354 3.237 0.789 RESID 86 (V): -1.664 0.141 -0.992 -1.197 -0.231 -0.035 RESID 87 (V): 7.124 0.448 0.366 -2.287 2.217 -0.508 RESID 88 (E): 1.942 -0.174 0.595 0.137 -0.300 0.101 RESID 89 (E): 6.951 -0.259 1.495 1.370 -1.601 -0.291 RESID 90 (V): -2.192 0.022 0.932 1.133 0.910 -0.181 RESID 91 (S): -5.387 0.200 -0.131 -1.217 0.998 0.237 RESID 92 (K): 1.834 0.396 0.207 -1.742 2.023 -0.416 RESID 93 (P): ----- -0.016 -0.295 0.208 -0.369 ----- DATA CS_STAT_INFO N RMS: 3.665 ppm Count: 82 Average Difference: 0.019 +/- 3.687 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 100 Average Difference: -0.007 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 89 Average Difference: -0.116 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 92 Average Difference: 0.023 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 83 Average Difference: -0.602 +/- 1.607 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 83 Average Difference: -0.182 +/- 0.597 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.684 0.066 RESID 2 (H): CA 56.292 56.292 55.426 0.866 RESID 2 (H): CB 30.558 30.558 30.609 -0.051 RESID 2 (H): H 8.134 8.134 8.399 -0.265 RESID 3 (M): N 123.164 123.164 123.725 -0.561 RESID 3 (M): HA 4.494 4.494 4.613 -0.119 RESID 3 (M): C 176.078 176.078 175.900 0.178 RESID 3 (M): CA 55.504 55.504 54.529 0.975 RESID 3 (M): CB 32.860 32.860 33.237 -0.377 RESID 3 (M): H 8.419 8.419 8.568 -0.149 RESID 4 (S): N 117.403 117.403 120.271 -2.868 RESID 4 (S): HA 4.439 4.439 4.668 -0.229 RESID 4 (S): C 175.011 175.011 175.262 -0.251 RESID 4 (S): CA 58.516 58.516 58.056 0.460 RESID 4 (S): CB 63.773 63.773 62.510 1.263 RESID 4 (S): H 8.416 8.416 8.973 -0.557 RESID 5 (G): N 111.174 111.174 113.262 -2.088 RESID 5 (G): C 174.567 174.567 174.224 0.343 RESID 5 (G): CA 45.185 45.185 44.427 0.758 RESID 5 (G): H 8.475 8.475 8.281 0.194 RESID 6 (G): N 108.594 108.594 110.405 -1.811 RESID 6 (G): C 173.781 173.781 174.555 -0.774 RESID 6 (G): CA 44.983 44.983 45.042 -0.059 RESID 6 (G): H 8.274 8.274 7.792 0.482 RESID 7 (S): N 116.558 116.558 119.740 -3.182 RESID 7 (S): C 172.995 172.995 173.586 -0.591 RESID 7 (S): CA 56.387 56.387 55.579 0.808 RESID 7 (S): CB 63.508 63.508 63.696 -0.188 RESID 7 (S): H 8.220 8.220 8.186 0.034 RESID 8 (P): HA 4.454 4.454 4.650 -0.196 RESID 8 (P): C 176.864 176.864 176.116 0.748 RESID 8 (P): CA 63.349 63.349 62.388 0.961 RESID 8 (P): CB 32.010 32.010 31.355 0.655 RESID 9 (L): N 121.497 121.497 126.859 -5.362 RESID 9 (L): HA 4.304 4.304 4.434 -0.130 RESID 9 (L): C 177.237 177.237 176.339 0.898 RESID 9 (L): CA 55.023 55.023 54.041 0.982 RESID 9 (L): CB 42.353 42.353 40.120 2.233 RESID 9 (L): H 8.196 8.196 8.333 -0.137 RESID 10 (A): N 124.964 124.964 126.267 -1.303 RESID 10 (A): HA 4.402 4.402 4.437 -0.035 RESID 10 (A): C 177.812 177.812 177.593 0.219 RESID 10 (A): CA 52.408 52.408 51.575 0.833 RESID 10 (A): CB 19.238 19.238 19.536 -0.298 RESID 10 (A): H 8.242 8.242 7.812 0.430 RESID 11 (T): N 112.852 112.852 115.661 -2.809 RESID 11 (T): HA 4.341 4.341 4.277 0.064 RESID 11 (T): C 175.181 175.181 176.412 -1.231 RESID 11 (T): CA 61.870 61.870 61.797 0.073 RESID 11 (T): CB 69.622 69.622 69.560 0.062 RESID 11 (T): H 8.081 8.081 8.204 -0.123 RESID 12 (G): N 110.929 110.929 113.420 -2.491 RESID 12 (G): C 174.395 174.395 174.128 0.267 RESID 12 (G): CA 45.376 45.376 44.558 0.818 RESID 12 (G): H 8.408 8.408 8.638 -0.230 RESID 13 (T): N 113.482 113.482 120.170 -6.688 RESID 13 (T): HA 4.445 4.445 4.231 0.214 RESID 13 (T): C 174.889 174.889 173.827 1.062 RESID 13 (T): CA 61.816 61.816 63.014 -1.198 RESID 13 (T): CB 69.812 69.812 68.713 1.099 RESID 13 (T): H 8.130 8.130 7.747 0.383 RESID 14 (T): N 116.080 116.080 122.698 -6.618 RESID 14 (T): HA 4.370 4.370 4.511 -0.141 RESID 14 (T): C 174.385 174.385 173.577 0.808 RESID 14 (T): CA 61.788 61.788 62.541 -0.753 RESID 14 (T): CB 69.696 69.696 70.201 -0.505 RESID 14 (T): H 8.199 8.199 7.769 0.430 RESID 15 (A): N 126.054 126.054 130.042 -3.988 RESID 15 (A): HA 4.301 4.301 4.523 -0.222 RESID 15 (A): C 177.469 177.469 176.920 0.549 RESID 15 (A): CA 52.846 52.846 52.118 0.728 RESID 15 (A): CB 19.184 19.184 19.548 -0.364 RESID 15 (A): H 8.349 8.349 8.238 0.111 RESID 16 (N): N 117.718 117.718 122.112 -4.394 RESID 16 (N): HA 4.744 4.744 4.602 0.142 RESID 16 (N): C 175.575 175.575 175.033 0.542 RESID 16 (N): CA 53.197 53.197 53.349 -0.152 RESID 16 (N): CB 38.732 38.732 38.386 0.346 RESID 16 (N): H 8.403 8.403 8.294 0.109 RESID 17 (T): N 114.153 114.153 118.851 -4.698 RESID 17 (T): HA 4.312 4.312 4.267 0.045 RESID 17 (T): C 174.799 174.799 173.782 1.017 RESID 17 (T): CA 61.973 61.973 62.794 -0.821 RESID 17 (T): CB 69.624 69.624 69.436 0.188 RESID 17 (T): H 8.081 8.081 8.207 -0.126 RESID 18 (R): N 122.990 122.990 124.844 -1.854 RESID 18 (R): HA 4.325 4.325 4.739 -0.414 RESID 18 (R): C 176.875 176.875 174.200 2.675 RESID 18 (R): CA 56.551 56.551 54.959 1.592 RESID 18 (R): CB 30.587 30.587 30.999 -0.412 RESID 18 (R): H 8.351 8.351 8.694 -0.343 RESID 19 (G): N 109.993 109.993 108.663 1.330 RESID 19 (G): C 174.002 174.002 172.925 1.077 RESID 19 (G): CA 45.314 45.314 45.163 0.151 RESID 19 (G): H 8.394 8.394 8.193 0.201 RESID 20 (A): N 123.732 123.732 127.059 -3.327 RESID 20 (A): HA 4.342 4.342 4.741 -0.399 RESID 20 (A): C 178.034 178.034 176.711 1.323 RESID 20 (A): CA 52.650 52.650 52.105 0.545 RESID 20 (A): CB 19.221 19.221 20.494 -1.273 RESID 20 (A): H 8.185 8.185 8.198 -0.013 RESID 21 (S): N 114.750 114.750 117.896 -3.146 RESID 21 (S): HA 4.419 4.419 4.569 -0.150 RESID 21 (S): C 174.627 174.627 173.839 0.788 RESID 21 (S): CA 58.495 58.495 58.121 0.374 RESID 21 (S): CB 63.697 63.697 63.766 -0.069 RESID 21 (S): H 8.319 8.319 8.461 -0.142 RESID 22 (Q): N 122.092 122.092 123.200 -1.108 RESID 22 (Q): HA 4.344 4.344 4.313 0.031 RESID 22 (Q): C 175.857 175.857 175.873 -0.016 RESID 22 (Q): CA 55.775 55.775 55.720 0.055 RESID 22 (Q): CB 29.398 29.398 27.361 2.037 RESID 22 (Q): H 8.343 8.343 8.400 -0.057 RESID 23 (K): N 122.663 122.663 124.428 -1.765 RESID 23 (K): HA 4.297 4.297 4.092 0.205 RESID 23 (K): C 176.502 176.502 176.701 -0.199 RESID 23 (K): CA 56.315 56.315 57.254 -0.939 RESID 23 (K): CB 33.048 33.048 32.835 0.213 RESID 23 (K): H 8.309 8.309 8.400 -0.091 RESID 24 (K): N 123.434 123.434 117.982 5.452 RESID 24 (K): HA 4.326 4.326 4.071 0.255 RESID 24 (K): C 177.026 177.026 176.429 0.597 RESID 24 (K): CA 56.359 56.359 56.177 0.182 RESID 24 (K): CB 32.993 32.993 31.950 1.043 RESID 24 (K): H 8.469 8.469 8.187 0.282 RESID 25 (G): N 110.813 110.813 107.931 2.882 RESID 25 (G): C 174.476 174.476 174.894 -0.418 RESID 25 (G): CA 45.274 45.274 44.718 0.556 RESID 25 (G): H 8.531 8.531 8.375 0.156 RESID 26 (G): N 108.690 108.690 108.279 0.411 RESID 26 (G): C 173.851 173.851 174.199 -0.348 RESID 26 (G): CA 45.069 45.069 45.201 -0.132 RESID 26 (G): H 8.279 8.279 8.151 0.128 RESID 27 (E): N 121.707 121.707 120.558 1.149 RESID 27 (E): HA 4.584 4.584 4.450 0.134 RESID 27 (E): C 174.204 174.204 174.980 -0.776 RESID 27 (E): CA 54.440 54.440 54.172 0.268 RESID 27 (E): CB 29.437 29.437 29.956 -0.519 RESID 27 (E): H 8.321 8.321 8.219 0.102 RESID 28 (P): HA 4.394 4.394 4.486 -0.092 RESID 28 (P): CA 62.811 62.811 62.136 0.675 RESID 28 (P): CB 32.158 32.158 31.274 0.884 RESID 29 (P): HA 4.397 4.397 4.410 -0.013 RESID 29 (P): C 176.462 176.462 176.227 0.235 RESID 29 (P): CA 62.844 62.844 62.729 0.115 RESID 29 (P): CB 31.961 31.961 32.085 -0.124 RESID 30 (A): N 123.850 123.850 128.476 -4.626 RESID 30 (A): HA 4.274 4.274 4.409 -0.135 RESID 30 (A): C 177.368 177.368 177.792 -0.424 RESID 30 (A): CA 52.257 52.257 51.972 0.285 RESID 30 (A): CB 19.237 19.237 18.528 0.709 RESID 30 (A): H 8.290 8.290 8.463 -0.173 RESID 31 (L): N 121.430 121.430 123.767 -2.337 RESID 31 (L): HA 4.333 4.333 4.295 0.038 RESID 31 (L): C 176.804 176.804 177.921 -1.117 RESID 31 (L): CA 55.015 55.015 54.704 0.311 RESID 31 (L): CB 42.444 42.444 41.703 0.741 RESID 31 (L): H 8.139 8.139 8.113 0.026 RESID 32 (I): N 123.070 123.070 115.434 7.636 RESID 32 (I): HA 4.168 4.168 3.987 0.181 RESID 32 (I): C 175.887 175.887 176.758 -0.871 RESID 32 (I): CA 60.690 60.690 62.337 -1.647 RESID 32 (I): CB 38.477 38.477 37.031 1.446 RESID 32 (I): H 8.140 8.140 7.808 0.332 RESID 33 (V): N 124.923 124.923 115.994 8.929 RESID 33 (V): HA 4.087 4.087 3.849 0.238 RESID 33 (V): C 175.232 175.232 176.161 -0.929 RESID 33 (V): CA 61.851 61.851 63.256 -1.405 RESID 33 (V): CB 32.920 32.920 31.479 1.441 RESID 33 (V): H 8.198 8.198 7.609 0.589 RESID 34 (D): N 125.813 125.813 119.064 6.749 RESID 34 (D): HA 4.860 4.860 4.920 -0.060 RESID 34 (D): C 174.919 174.919 174.882 0.037 RESID 34 (D): CA 51.926 51.926 52.458 -0.532 RESID 34 (D): CB 41.504 41.504 42.180 -0.676 RESID 34 (D): H 8.336 8.336 7.466 0.870 RESID 35 (P): HA 4.364 4.364 4.641 -0.277 RESID 35 (P): C 177.091 177.091 176.488 0.603 RESID 35 (P): CA 63.514 63.514 63.511 0.003 RESID 35 (P): CB 32.173 32.173 32.164 0.009 RESID 36 (L): N 119.977 119.977 118.155 1.822 RESID 36 (L): HA 4.256 4.256 4.512 -0.256 RESID 36 (L): C 177.479 177.479 177.299 0.180 RESID 36 (L): CA 55.226 55.226 54.693 0.533 RESID 36 (L): CB 41.635 41.635 43.197 -1.562 RESID 36 (L): H 8.316 8.316 7.587 0.729 RESID 37 (M): N 120.231 120.231 115.494 4.737 RESID 37 (M): HA 4.326 4.326 4.220 0.106 RESID 37 (M): C 175.171 175.171 174.999 0.172 RESID 37 (M): CA 55.160 55.160 56.952 -1.792 RESID 37 (M): CB 32.514 32.514 31.469 1.045 RESID 37 (M): H 7.893 7.893 7.976 -0.083 RESID 38 (K): N 122.361 122.361 115.943 6.418 RESID 38 (K): HA 4.160 4.160 3.989 0.171 RESID 38 (K): C 175.837 175.837 176.096 -0.259 RESID 38 (K): CA 56.105 56.105 57.420 -1.315 RESID 38 (K): CB 33.214 33.214 31.643 1.571 RESID 38 (K): H 7.929 7.929 7.571 0.358 RESID 39 (Y): N 120.347 120.347 118.179 2.168 RESID 39 (Y): HA 4.570 4.570 4.435 0.135 RESID 39 (Y): C 174.325 174.325 175.626 -1.301 RESID 39 (Y): CA 57.424 57.424 57.901 -0.478 RESID 39 (Y): CB 38.609 38.609 37.264 1.345 RESID 39 (Y): H 8.020 8.020 8.499 -0.479 RESID 40 (I): N 119.688 119.688 115.022 4.666 RESID 40 (I): HA 3.975 3.975 4.184 -0.209 RESID 40 (I): C 175.181 175.181 175.945 -0.764 RESID 40 (I): CA 58.580 58.580 58.873 -0.293 RESID 40 (I): CB 39.694 39.694 38.695 0.999 RESID 40 (I): H 8.000 8.000 7.277 0.723 RESID 41 (C): N 129.049 129.049 123.652 5.397 RESID 41 (C): HA 3.972 3.972 4.316 -0.344 RESID 41 (C): C 177.197 177.197 176.349 0.848 RESID 41 (C): CA 59.057 59.057 58.873 0.184 RESID 41 (C): CB 31.374 31.374 25.370 6.004 RESID 41 (C): H 7.990 7.990 8.749 -0.759 RESID 42 (H): N 127.633 127.633 128.819 -1.186 RESID 42 (H): HA 4.132 4.132 4.279 -0.147 RESID 42 (H): C 174.385 174.385 175.818 -1.433 RESID 42 (H): CA 57.991 57.991 57.895 0.097 RESID 42 (H): CB 28.700 28.700 29.933 -1.232 RESID 42 (H): H 8.933 8.933 8.636 0.297 RESID 43 (I): N 119.482 119.482 118.595 0.887 RESID 43 (I): HA 4.165 4.165 4.046 0.119 RESID 43 (I): C 176.673 176.673 176.692 -0.019 RESID 43 (I): CA 62.122 62.122 62.694 -0.572 RESID 43 (I): CB 38.334 38.334 38.979 -0.645 RESID 43 (I): H 8.944 8.944 8.188 0.756 RESID 44 (C): N 117.996 117.996 117.421 0.575 RESID 44 (C): HA 4.884 4.884 4.542 0.342 RESID 44 (C): C 176.008 176.008 176.598 -0.590 RESID 44 (C): CA 59.001 59.001 59.951 -0.950 RESID 44 (C): CB 31.055 31.055 28.694 2.361 RESID 44 (C): H 8.221 8.221 8.227 -0.006 RESID 45 (N): N 117.410 117.410 117.039 0.371 RESID 45 (N): HA 4.387 4.387 4.379 0.008 RESID 45 (N): C 173.893 173.893 175.659 -1.766 RESID 45 (N): CA 55.014 55.014 55.564 -0.550 RESID 45 (N): CB 37.854 37.854 37.210 0.644 RESID 45 (N): H 8.040 8.040 8.856 -0.816 RESID 46 (R): N 117.127 117.127 122.450 -5.323 RESID 46 (R): HA 4.720 4.720 4.222 0.498 RESID 46 (R): C 176.865 176.865 176.923 -0.058 RESID 46 (R): CA 55.427 55.427 58.370 -2.943 RESID 46 (R): CB 34.152 34.152 30.570 3.582 RESID 46 (R): H 8.201 8.201 7.849 0.352 RESID 47 (G): N 109.334 109.334 106.285 3.049 RESID 47 (G): C 173.670 173.670 173.467 0.203 RESID 47 (G): CA 45.017 45.017 44.857 0.160 RESID 47 (G): H 8.902 8.902 8.512 0.390 RESID 48 (D): N 117.908 117.908 118.717 -0.809 RESID 48 (D): HA 4.700 4.700 4.757 -0.057 RESID 48 (D): C 173.871 173.871 176.492 -2.621 RESID 48 (D): CA 52.409 52.409 52.844 -0.436 RESID 48 (D): CB 40.859 40.859 42.265 -1.406 RESID 48 (D): H 8.046 8.046 7.934 0.112 RESID 49 (V): N 117.921 117.921 117.593 0.328 RESID 49 (V): HA 3.703 3.703 3.757 -0.054 RESID 49 (V): C 177.096 177.096 175.993 1.103 RESID 49 (V): CA 62.491 62.491 62.903 -0.412 RESID 49 (V): CB 29.423 29.423 31.039 -1.616 RESID 49 (V): H 8.772 8.772 8.599 0.173 RESID 50 (E): N 120.434 120.434 123.001 -2.567 RESID 50 (E): HA 3.832 3.832 4.116 -0.284 RESID 50 (E): C 178.779 178.779 177.930 0.849 RESID 50 (E): CA 59.920 59.920 58.759 1.161 RESID 50 (E): CB 29.137 29.137 29.079 0.058 RESID 50 (E): H 9.047 9.047 8.935 0.112 RESID 51 (E): N 119.158 119.158 117.644 1.514 RESID 51 (E): HA 4.307 4.307 4.205 0.102 RESID 51 (E): C 177.358 177.358 176.885 0.473 RESID 51 (E): CA 58.256 58.256 57.694 0.562 RESID 51 (E): CB 28.225 28.225 29.424 -1.199 RESID 51 (E): H 9.822 9.822 8.489 1.333 RESID 52 (S): N 116.430 116.430 113.559 2.871 RESID 52 (S): HA 4.716 4.716 4.699 0.017 RESID 52 (S): C 172.309 172.309 173.404 -1.095 RESID 52 (S): CA 57.745 57.745 58.387 -0.642 RESID 52 (S): CB 64.494 64.494 64.123 0.372 RESID 52 (S): H 8.291 8.291 7.620 0.671 RESID 53 (M): N 121.812 121.812 122.505 -0.693 RESID 53 (M): HA 4.577 4.577 4.138 0.439 RESID 53 (M): C 174.385 174.385 175.097 -0.712 RESID 53 (M): CA 54.784 54.784 55.549 -0.765 RESID 53 (M): CB 33.410 33.410 32.359 1.051 RESID 53 (M): H 7.648 7.648 7.321 0.327 RESID 54 (L): N 128.167 128.167 125.833 2.334 RESID 54 (L): HA 4.248 4.248 4.406 -0.158 RESID 54 (L): C 175.111 175.111 175.772 -0.661 RESID 54 (L): CA 53.623 53.623 53.591 0.032 RESID 54 (L): CB 43.759 43.759 42.678 1.081 RESID 54 (L): H 9.007 9.007 8.559 0.448 RESID 55 (L): N 122.173 122.173 124.695 -2.522 RESID 55 (L): HA 4.805 4.805 4.747 0.058 RESID 55 (L): C 176.260 176.260 176.408 -0.148 RESID 55 (L): CA 53.247 53.247 53.409 -0.162 RESID 55 (L): CB 43.273 43.273 43.056 0.217 RESID 55 (L): H 8.139 8.139 8.309 -0.171 RESID 56 (C): N 126.541 126.541 128.318 -1.777 RESID 56 (C): HA 4.726 4.726 4.689 0.037 RESID 56 (C): C 177.671 177.671 176.526 1.145 RESID 56 (C): CA 60.220 60.220 58.898 1.322 RESID 56 (C): CB 31.083 31.083 27.049 4.034 RESID 56 (C): H 8.996 8.996 8.731 0.265 RESID 57 (D): N 130.338 130.338 129.164 1.174 RESID 57 (D): HA 4.667 4.667 4.487 0.180 RESID 57 (D): C 176.159 176.159 176.790 -0.631 RESID 57 (D): CA 57.457 57.457 56.042 1.415 RESID 57 (D): CB 42.201 42.201 41.079 1.122 RESID 57 (D): H 9.373 9.373 8.606 0.767 RESID 58 (G): N 114.137 114.137 106.430 7.707 RESID 58 (G): C 174.801 174.801 173.402 1.399 RESID 58 (G): CA 45.982 45.982 44.675 1.307 RESID 58 (G): H 10.023 10.023 7.684 2.339 RESID 59 (C): N 120.775 120.775 117.225 3.550 RESID 59 (C): HA 4.891 4.891 4.709 0.182 RESID 59 (C): C 175.564 175.564 172.503 3.061 RESID 59 (C): CA 58.741 58.741 58.179 0.562 RESID 59 (C): CB 33.079 33.079 30.745 2.334 RESID 59 (C): H 8.132 8.132 7.587 0.545 RESID 60 (D): N 119.232 119.232 121.946 -2.714 RESID 60 (D): HA 4.689 4.689 4.882 -0.193 RESID 60 (D): C 174.738 174.738 174.615 0.123 RESID 60 (D): CA 56.465 56.465 53.891 2.574 RESID 60 (D): CB 41.041 41.041 41.458 -0.417 RESID 60 (D): H 8.085 8.085 8.602 -0.517 RESID 61 (D): N 121.704 121.704 118.055 3.649 RESID 61 (D): HA 4.849 4.849 4.767 0.082 RESID 61 (D): C 175.454 175.454 174.288 1.166 RESID 61 (D): CA 55.493 55.493 53.481 2.012 RESID 61 (D): CB 42.194 42.194 44.680 -2.486 RESID 61 (D): H 8.703 8.703 7.940 0.763 RESID 62 (S): N 113.381 113.381 115.145 -1.764 RESID 62 (S): HA 5.703 5.703 5.449 0.254 RESID 62 (S): C 173.821 173.821 172.519 1.302 RESID 62 (S): CA 56.165 56.165 56.286 -0.121 RESID 62 (S): CB 65.275 65.275 65.474 -0.199 RESID 62 (S): H 8.313 8.313 7.937 0.376 RESID 63 (Y): N 120.467 120.467 121.598 -1.131 RESID 63 (Y): HA 5.351 5.351 4.686 0.665 RESID 63 (Y): C 175.393 175.393 175.194 0.199 RESID 63 (Y): CA 56.687 56.687 56.741 -0.054 RESID 63 (Y): CB 44.326 44.326 42.409 1.917 RESID 63 (Y): H 8.815 8.815 8.747 0.068 RESID 64 (H): N 121.957 121.957 121.826 0.131 RESID 64 (H): HA 4.850 4.850 5.113 -0.263 RESID 64 (H): C 178.559 178.559 177.035 1.524 RESID 64 (H): CA 57.490 57.490 56.080 1.410 RESID 64 (H): CB 31.036 31.036 30.254 0.782 RESID 64 (H): H 9.276 9.276 7.923 1.353 RESID 65 (T): N 113.100 113.100 115.289 -2.189 RESID 65 (T): HA 3.603 3.603 3.826 -0.223 RESID 65 (T): C 176.824 176.824 176.305 0.519 RESID 65 (T): CA 64.805 64.805 65.867 -1.062 RESID 65 (T): CB 66.441 66.441 68.882 -2.441 RESID 65 (T): H 8.832 8.832 7.869 0.963 RESID 66 (F): N 111.288 111.288 117.835 -6.547 RESID 66 (F): HA 4.725 4.725 4.681 0.044 RESID 66 (F): C 176.846 176.846 176.696 0.150 RESID 66 (F): CA 56.215 56.215 58.998 -2.783 RESID 66 (F): CB 37.430 37.430 37.483 -0.053 RESID 66 (F): H 6.541 6.541 7.679 -1.138 RESID 67 (C): N 123.228 123.228 117.416 5.812 RESID 67 (C): HA 4.493 4.493 4.435 0.058 RESID 67 (C): C 174.627 174.627 175.168 -0.541 RESID 67 (C): CA 62.136 62.136 60.484 1.652 RESID 67 (C): CB 30.603 30.603 25.882 4.721 RESID 67 (C): H 7.384 7.384 7.857 -0.473 RESID 68 (L): N 119.645 119.645 118.734 0.911 RESID 68 (L): HA 4.127 4.127 4.724 -0.597 RESID 68 (L): C 174.738 174.738 175.002 -0.264 RESID 68 (L): CA 55.011 55.011 53.544 1.467 RESID 68 (L): CB 44.123 44.123 44.800 -0.677 RESID 68 (L): H 6.514 6.514 7.436 -0.922 RESID 69 (L): N 119.803 119.803 117.941 1.862 RESID 69 (L): HA 4.683 4.683 5.072 -0.389 RESID 69 (L): C 174.879 174.879 175.342 -0.463 RESID 69 (L): CA 51.217 51.217 52.213 -0.996 RESID 69 (L): CB 44.335 44.335 41.901 2.434 RESID 69 (L): H 8.050 8.050 8.101 -0.051 RESID 70 (P): HA 5.034 5.034 4.701 0.333 RESID 70 (P): CA 62.045 62.045 61.512 0.533 RESID 70 (P): CB 33.033 33.033 31.490 1.543 RESID 71 (P): HA 4.448 4.448 4.687 -0.239 RESID 71 (P): C 177.632 177.632 176.672 0.960 RESID 71 (P): CA 62.988 62.988 62.626 0.362 RESID 71 (P): CB 32.129 32.129 32.513 -0.384 RESID 72 (L): N 121.033 121.033 124.060 -3.027 RESID 72 (L): HA 4.646 4.646 4.568 0.078 RESID 72 (L): C 177.983 177.983 178.174 -0.191 RESID 72 (L): CA 54.037 54.037 54.207 -0.170 RESID 72 (L): CB 43.384 43.384 42.122 1.262 RESID 72 (L): H 7.660 7.660 7.968 -0.308 RESID 73 (T): N 112.645 112.645 113.827 -1.182 RESID 73 (T): HA 4.289 4.289 4.291 -0.002 RESID 73 (T): C 174.305 174.305 174.986 -0.681 RESID 73 (T): CA 62.324 62.324 63.538 -1.214 RESID 73 (T): CB 69.019 69.019 69.381 -0.362 RESID 73 (T): H 8.694 8.694 8.530 0.164 RESID 74 (S): N 114.234 114.234 115.473 -1.239 RESID 74 (S): HA 4.584 4.584 4.584 -0.000 RESID 74 (S): C 172.833 172.833 172.751 0.082 RESID 74 (S): CA 56.827 56.827 57.505 -0.678 RESID 74 (S): CB 64.678 64.678 65.415 -0.737 RESID 74 (S): H 7.503 7.503 7.520 -0.017 RESID 75 (I): N 123.720 123.720 122.832 0.888 RESID 75 (I): HA 4.079 4.079 4.235 -0.156 RESID 75 (I): C 174.819 174.819 174.692 0.127 RESID 75 (I): CA 58.608 58.608 59.137 -0.529 RESID 75 (I): CB 37.788 37.788 37.972 -0.184 RESID 75 (I): H 8.498 8.498 8.268 0.230 RESID 76 (P): HA 4.408 4.408 4.479 -0.071 RESID 76 (P): C 176.339 176.339 177.013 -0.674 RESID 76 (P): CA 63.004 63.004 62.918 0.086 RESID 76 (P): CB 32.136 32.136 31.391 0.745 RESID 77 (K): N 121.662 121.662 124.640 -2.978 RESID 77 (K): HA 4.335 4.335 3.854 0.481 RESID 77 (K): C 177.278 177.278 176.004 1.274 RESID 77 (K): CA 56.298 56.298 58.314 -2.016 RESID 77 (K): CB 32.777 32.777 31.599 1.178 RESID 77 (K): H 8.516 8.516 8.666 -0.150 RESID 78 (G): N 110.250 110.250 107.049 3.201 RESID 78 (G): C 172.995 172.995 173.324 -0.329 RESID 78 (G): CA 44.546 44.546 44.840 -0.294 RESID 78 (G): H 8.150 8.150 8.096 0.054 RESID 79 (E): N 121.820 121.820 123.313 -1.493 RESID 79 (E): HA 4.369 4.369 4.350 0.019 RESID 79 (E): C 175.847 175.847 175.192 0.655 RESID 79 (E): CA 56.977 56.977 56.017 0.960 RESID 79 (E): CB 30.638 30.638 28.790 1.848 RESID 79 (E): H 8.342 8.342 8.570 -0.228 RESID 80 (W): N 126.690 126.690 126.184 0.506 RESID 80 (W): HA 4.514 4.514 4.881 -0.367 RESID 80 (W): C 172.733 172.733 174.175 -1.442 RESID 80 (W): CA 59.568 59.568 57.103 2.465 RESID 80 (W): CB 30.409 30.409 31.017 -0.608 RESID 80 (W): H 9.370 9.370 8.028 1.342 RESID 81 (L): N 125.572 125.572 127.156 -1.584 RESID 81 (L): HA 5.021 5.021 4.223 0.798 RESID 81 (L): C 174.617 174.617 175.628 -1.011 RESID 81 (L): CA 51.434 51.434 52.388 -0.954 RESID 81 (L): CB 44.860 44.860 44.374 0.486 RESID 81 (L): H 6.540 6.540 7.733 -1.193 RESID 82 (C): N 125.868 125.868 119.905 5.963 RESID 82 (C): HA 3.529 3.529 4.083 -0.554 RESID 82 (C): C 172.652 172.652 175.489 -2.837 RESID 82 (C): CA 56.562 56.562 55.477 1.085 RESID 82 (C): CB 29.544 29.544 26.715 2.829 RESID 82 (C): H 9.086 9.086 8.110 0.976 RESID 83 (P): HA 4.068 4.068 4.063 0.005 RESID 83 (P): C 178.541 178.541 178.661 -0.120 RESID 83 (P): CA 65.267 65.267 65.138 0.129 RESID 83 (P): CB 32.209 32.209 31.828 0.382 RESID 84 (R): N 117.140 117.140 117.540 -0.400 RESID 84 (R): HA 4.197 4.197 4.198 -0.001 RESID 84 (R): C 177.983 177.983 178.241 -0.258 RESID 84 (R): CA 58.537 58.537 58.898 -0.361 RESID 84 (R): CB 30.815 30.815 29.617 1.198 RESID 84 (R): H 8.041 8.041 8.275 -0.234 RESID 85 (C): N 123.417 123.417 117.648 5.769 RESID 85 (C): HA 3.903 3.903 4.171 -0.268 RESID 85 (C): C 177.298 177.298 176.532 0.766 RESID 85 (C): CA 64.168 64.168 62.188 1.980 RESID 85 (C): CB 30.038 30.038 26.009 4.029 RESID 85 (C): H 8.210 8.210 7.414 0.796 RESID 86 (V): N 118.037 118.037 119.370 -1.333 RESID 86 (V): HA 3.640 3.640 3.683 -0.043 RESID 86 (V): C 176.623 176.623 177.463 -0.840 RESID 86 (V): CA 64.508 64.508 65.111 -0.603 RESID 86 (V): CB 31.802 31.802 31.755 0.047 RESID 86 (V): H 7.951 7.951 7.395 0.556 RESID 87 (V): N 119.227 119.227 116.965 2.262 RESID 87 (V): HA 3.976 3.976 3.913 0.063 RESID 87 (V): C 176.774 176.774 176.161 0.613 RESID 87 (V): CA 63.182 63.182 63.206 -0.024 RESID 87 (V): CB 32.210 32.210 31.795 0.415 RESID 87 (V): H 7.255 7.255 7.103 0.152 RESID 88 (E): N 122.469 122.469 119.669 2.800 RESID 88 (E): HA 4.199 4.199 4.098 0.101 RESID 88 (E): C 176.623 176.623 176.801 -0.178 RESID 88 (E): CA 56.950 56.950 57.185 -0.235 RESID 88 (E): CB 30.090 30.090 30.012 0.078 RESID 88 (E): H 7.986 7.986 7.512 0.474 RESID 89 (E): N 121.343 121.343 124.067 -2.724 RESID 89 (E): HA 4.189 4.189 4.161 0.028 RESID 89 (E): C 176.744 176.744 177.085 -0.341 RESID 89 (E): CA 56.956 56.956 58.361 -1.405 RESID 89 (E): CB 29.912 29.912 29.913 -0.001 RESID 89 (E): H 8.168 8.168 8.614 -0.446 RESID 90 (V): N 120.127 120.127 120.685 -0.558 RESID 90 (V): HA 4.084 4.084 4.119 -0.035 RESID 90 (V): C 176.290 176.290 176.173 0.117 RESID 90 (V): CA 62.592 62.592 62.146 0.446 RESID 90 (V): CB 32.527 32.527 31.383 1.144 RESID 90 (V): H 8.027 8.027 8.219 -0.192 RESID 91 (S): N 118.678 118.678 122.275 -3.597 RESID 91 (S): HA 4.439 4.439 4.428 0.011 RESID 91 (S): C 173.932 173.932 174.614 -0.682 RESID 91 (S): CA 58.189 58.189 60.011 -1.822 RESID 91 (S): CB 63.706 63.706 64.034 -0.328 RESID 91 (S): H 8.222 8.222 8.692 -0.470 RESID 92 (K): N 124.547 124.547 121.462 3.085 RESID 92 (K): HA 4.607 4.607 4.684 -0.077 RESID 92 (K): C 174.395 174.395 173.674 0.721 RESID 92 (K): CA 54.272 54.272 54.220 0.052 RESID 92 (K): CB 32.646 32.646 34.251 -1.605 RESID 92 (K): H 8.165 8.165 7.804 0.361 RESID 93 (P): HA 4.419 4.419 4.356 0.063 RESID 93 (P): C 176.194 176.194 176.048 0.146 RESID 93 (P): CA 63.418 63.418 63.347 0.071 RESID 93 (P): CB 31.896 31.896 32.137 -0.241 N HA C CA CB H RESID 3 (M): -0.561 -0.119 0.178 0.975 -0.377 -0.149 RESID 4 (S): -2.868 -0.229 -0.251 0.460 1.263 -0.557 RESID 5 (G): -2.088 ----- 0.343 0.758 ----- 0.194 RESID 6 (G): -1.811 ----- -0.774 -0.059 ----- 0.482 RESID 7 (S): -3.182 ----- -0.591 0.808 -0.188 0.034 RESID 8 (P): ----- -0.196 0.748 0.961 0.655 ----- RESID 9 (L): -5.362 -0.130 0.898 0.982 2.233 -0.137 RESID 10 (A): -1.303 -0.035 0.219 0.833 -0.298 0.430 RESID 11 (T): -2.809 0.064 -1.231 0.073 0.062 -0.123 RESID 12 (G): -2.491 ----- 0.267 0.818 ----- -0.230 RESID 13 (T): -6.688 0.214 1.062 -1.198 1.099 0.383 RESID 14 (T): -6.618 -0.141 0.808 -0.753 -0.505 0.430 RESID 15 (A): -3.988 -0.222 0.549 0.728 -0.364 0.111 RESID 16 (N): -4.394 0.142 0.542 -0.152 0.346 0.109 RESID 17 (T): -4.698 0.045 1.017 -0.821 0.188 -0.126 RESID 18 (R): -1.854 -0.414 2.675 1.592 -0.412 -0.343 RESID 19 (G): 1.330 ----- 1.077 0.151 ----- 0.201 RESID 20 (A): -3.327 -0.399 1.323 0.545 -1.273 -0.013 RESID 21 (S): -3.146 -0.150 0.788 0.374 -0.069 -0.142 RESID 22 (Q): -1.108 0.031 -0.016 0.055 2.037 -0.057 RESID 23 (K): -1.765 0.205 -0.199 -0.939 0.213 -0.091 RESID 24 (K): 5.452 0.255 0.597 0.182 1.043 0.282 RESID 25 (G): 2.882 ----- -0.418 0.556 ----- 0.156 RESID 26 (G): 0.411 ----- -0.348 -0.132 ----- 0.128 RESID 27 (E): 1.149 0.134 -0.776 0.268 -0.519 0.102 RESID 28 (P): ----- -0.092 ----- 0.675 0.884 ----- RESID 29 (P): ----- -0.013 0.235 0.115 -0.124 ----- RESID 30 (A): -4.626 -0.135 -0.424 0.285 0.709 -0.173 RESID 31 (L): -2.337 0.038 -1.117 0.311 0.741 0.026 RESID 32 (I): 7.636 0.181 -0.871 -1.647 1.446 0.332 RESID 33 (V): 8.929 0.238 -0.929 -1.405 1.441 0.589 RESID 34 (D): 6.749 -0.060 0.037 -0.532 -0.676 0.870 RESID 35 (P): ----- -0.277 0.603 0.003 0.009 ----- RESID 36 (L): 1.822 -0.256 0.180 0.533 -1.562 0.729 RESID 37 (M): 4.737 0.106 0.172 -1.792 1.045 -0.083 RESID 38 (K): 6.418 0.171 -0.259 -1.315 1.571 0.358 RESID 39 (Y): 2.168 0.135 -1.301 -0.478 1.345 -0.479 RESID 40 (I): 4.666 -0.209 -0.764 -0.293 0.999 0.723 RESID 41 (C): 5.397 -0.344 0.848 0.184 6.004 -0.759 RESID 42 (H): -1.186 -0.147 -1.433 0.097 -1.232 0.297 RESID 43 (I): 0.887 0.119 -0.019 -0.572 -0.645 0.756 RESID 44 (C): 0.575 0.342 -0.590 -0.950 2.361 -0.006 RESID 45 (N): 0.371 0.008 -1.766 -0.550 0.644 -0.816 RESID 46 (R): -5.323 0.498 -0.058 -2.943 3.582 0.352 RESID 47 (G): 3.049 ----- 0.203 0.160 ----- 0.390 RESID 48 (D): -0.809 -0.057 -2.621 -0.436 -1.406 0.112 RESID 49 (V): 0.328 -0.054 1.103 -0.412 -1.616 0.173 RESID 50 (E): -2.567 -0.284 0.849 1.161 0.058 0.112 RESID 51 (E): 1.514 0.102 0.473 0.562 -1.199 1.333 RESID 52 (S): 2.871 0.017 -1.095 -0.642 0.372 0.671 RESID 53 (M): -0.693 0.439 -0.712 -0.765 1.051 0.327 RESID 54 (L): 2.334 -0.158 -0.661 0.032 1.081 0.448 RESID 55 (L): -2.522 0.058 -0.148 -0.162 0.217 -0.171 RESID 56 (C): -1.777 0.037 1.145 1.322 4.034 0.265 RESID 57 (D): 1.174 0.180 -0.631 1.415 1.122 0.767 RESID 58 (G): 7.707 ----- 1.399 1.307 ----- 2.339 RESID 59 (C): 3.550 0.182 3.061 0.562 2.334 0.545 RESID 60 (D): -2.714 -0.193 0.123 2.574 -0.417 -0.517 RESID 61 (D): 3.649 0.082 1.166 2.012 -2.486 0.763 RESID 62 (S): -1.764 0.254 1.302 -0.121 -0.199 0.376 RESID 63 (Y): -1.131 0.665 0.199 -0.054 1.917 0.068 RESID 64 (H): 0.131 -0.263 1.524 1.410 0.782 1.353 RESID 65 (T): -2.189 -0.223 0.519 -1.062 -2.441 0.963 RESID 66 (F): -6.547 0.044 0.150 -2.783 -0.053 -1.138 RESID 67 (C): 5.812 0.058 -0.541 1.652 4.721 -0.473 RESID 68 (L): 0.911 -0.597 -0.264 1.467 -0.677 -0.922 RESID 69 (L): 1.862 -0.389 -0.463 -0.996 2.434 -0.051 RESID 70 (P): ----- 0.333 ----- 0.533 1.543 ----- RESID 71 (P): ----- -0.239 0.960 0.362 -0.384 ----- RESID 72 (L): -3.027 0.078 -0.191 -0.170 1.262 -0.308 RESID 73 (T): -1.182 -0.002 -0.681 -1.214 -0.362 0.164 RESID 74 (S): -1.239 -0.000 0.082 -0.678 -0.737 -0.017 RESID 75 (I): 0.888 -0.156 0.127 -0.529 -0.184 0.230 RESID 76 (P): ----- -0.071 -0.674 0.086 0.745 ----- RESID 77 (K): -2.978 0.481 1.274 -2.016 1.178 -0.150 RESID 78 (G): 3.201 ----- -0.329 -0.294 ----- 0.054 RESID 79 (E): -1.493 0.019 0.655 0.960 1.848 -0.228 RESID 80 (W): 0.506 -0.367 -1.442 2.465 -0.608 1.342 RESID 81 (L): -1.584 0.798 -1.011 -0.954 0.486 -1.193 RESID 82 (C): 5.963 -0.554 -2.837 1.085 2.829 0.976 RESID 83 (P): ----- 0.005 -0.120 0.129 0.382 ----- RESID 84 (R): -0.400 -0.001 -0.258 -0.361 1.198 -0.234 RESID 85 (C): 5.769 -0.268 0.766 1.980 4.029 0.796 RESID 86 (V): -1.333 -0.043 -0.840 -0.603 0.047 0.556 RESID 87 (V): 2.262 0.063 0.613 -0.024 0.415 0.152 RESID 88 (E): 2.800 0.101 -0.178 -0.235 0.078 0.474 RESID 89 (E): -2.724 0.028 -0.341 -1.405 -0.001 -0.446 RESID 90 (V): -0.558 -0.035 0.117 0.446 1.144 -0.192 RESID 91 (S): -3.597 0.011 -0.682 -1.822 -0.328 -0.470 RESID 92 (K): 3.085 -0.077 0.721 0.052 -1.605 0.361 RESID 93 (P): ----- 0.063 0.146 0.071 -0.241 ----- DATA CS_STAT_INFO N RMS: 3.541 ppm Count: 82 Average Difference: -0.056 +/- 3.563 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 100 Average Difference: 0.003 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 89 Average Difference: -0.034 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 92 Average Difference: -0.041 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 83 Average Difference: -0.554 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 83 Average Difference: -0.158 +/- 0.561 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.827 -0.077 RESID 2 (H): CA 56.292 56.292 56.864 -0.572 RESID 2 (H): CB 30.558 30.558 30.391 0.167 RESID 2 (H): H 8.134 8.134 8.533 -0.399 RESID 3 (M): N 123.164 123.164 124.942 -1.778 RESID 3 (M): HA 4.494 4.494 4.628 -0.134 RESID 3 (M): C 176.078 176.078 175.846 0.232 RESID 3 (M): CA 55.504 55.504 54.558 0.946 RESID 3 (M): CB 32.860 32.860 32.427 0.433 RESID 3 (M): H 8.419 8.419 8.260 0.159 RESID 4 (S): N 117.403 117.403 116.035 1.368 RESID 4 (S): HA 4.439 4.439 4.209 0.230 RESID 4 (S): C 175.011 175.011 176.163 -1.152 RESID 4 (S): CA 58.516 58.516 58.834 -0.318 RESID 4 (S): CB 63.773 63.773 63.116 0.657 RESID 4 (S): H 8.416 8.416 7.492 0.924 RESID 5 (G): N 111.174 111.174 109.487 1.687 RESID 5 (G): C 174.567 174.567 174.841 -0.274 RESID 5 (G): CA 45.185 45.185 44.297 0.888 RESID 5 (G): H 8.475 8.475 8.141 0.334 RESID 6 (G): N 108.594 108.594 109.339 -0.745 RESID 6 (G): C 173.781 173.781 174.805 -1.024 RESID 6 (G): CA 44.983 44.983 45.656 -0.673 RESID 6 (G): H 8.274 8.274 7.700 0.574 RESID 7 (S): N 116.558 116.558 115.217 1.341 RESID 7 (S): C 172.995 172.995 172.232 0.763 RESID 7 (S): CA 56.387 56.387 57.030 -0.643 RESID 7 (S): CB 63.508 63.508 64.312 -0.804 RESID 7 (S): H 8.220 8.220 7.811 0.409 RESID 8 (P): HA 4.454 4.454 4.468 -0.014 RESID 8 (P): C 176.864 176.864 176.273 0.591 RESID 8 (P): CA 63.349 63.349 62.843 0.506 RESID 8 (P): CB 32.010 32.010 32.002 0.008 RESID 9 (L): N 121.497 121.497 125.331 -3.834 RESID 9 (L): HA 4.304 4.304 4.324 -0.020 RESID 9 (L): C 177.237 177.237 177.562 -0.325 RESID 9 (L): CA 55.023 55.023 54.632 0.391 RESID 9 (L): CB 42.353 42.353 42.308 0.045 RESID 9 (L): H 8.196 8.196 8.356 -0.160 RESID 10 (A): N 124.964 124.964 128.042 -3.078 RESID 10 (A): HA 4.402 4.402 4.344 0.058 RESID 10 (A): C 177.812 177.812 177.833 -0.021 RESID 10 (A): CA 52.408 52.408 52.125 0.283 RESID 10 (A): CB 19.238 19.238 19.141 0.097 RESID 10 (A): H 8.242 8.242 8.292 -0.050 RESID 11 (T): N 112.852 112.852 115.145 -2.293 RESID 11 (T): HA 4.341 4.341 4.158 0.183 RESID 11 (T): C 175.181 175.181 175.480 -0.299 RESID 11 (T): CA 61.870 61.870 63.271 -1.401 RESID 11 (T): CB 69.622 69.622 67.662 1.960 RESID 11 (T): H 8.081 8.081 8.541 -0.460 RESID 12 (G): N 110.929 110.929 116.432 -5.503 RESID 12 (G): C 174.395 174.395 175.152 -0.757 RESID 12 (G): CA 45.376 45.376 45.324 0.052 RESID 12 (G): H 8.408 8.408 8.210 0.198 RESID 13 (T): N 113.482 113.482 113.154 0.328 RESID 13 (T): HA 4.445 4.445 4.032 0.413 RESID 13 (T): C 174.889 174.889 174.495 0.394 RESID 13 (T): CA 61.816 61.816 64.760 -2.945 RESID 13 (T): CB 69.812 69.812 68.352 1.460 RESID 13 (T): H 8.130 8.130 8.193 -0.063 RESID 14 (T): N 116.080 116.080 117.322 -1.242 RESID 14 (T): HA 4.370 4.370 4.489 -0.119 RESID 14 (T): C 174.385 174.385 173.014 1.371 RESID 14 (T): CA 61.788 61.788 61.803 -0.015 RESID 14 (T): CB 69.696 69.696 69.933 -0.237 RESID 14 (T): H 8.199 8.199 7.928 0.271 RESID 15 (A): N 126.054 126.054 129.994 -3.940 RESID 15 (A): HA 4.301 4.301 4.400 -0.099 RESID 15 (A): C 177.469 177.469 176.729 0.740 RESID 15 (A): CA 52.846 52.846 51.886 0.960 RESID 15 (A): CB 19.184 19.184 17.977 1.207 RESID 15 (A): H 8.349 8.349 8.413 -0.064 RESID 16 (N): N 117.718 117.718 120.543 -2.825 RESID 16 (N): HA 4.744 4.744 4.743 0.001 RESID 16 (N): C 175.575 175.575 175.057 0.518 RESID 16 (N): CA 53.197 53.197 53.436 -0.239 RESID 16 (N): CB 38.732 38.732 39.272 -0.540 RESID 16 (N): H 8.403 8.403 8.159 0.244 RESID 17 (T): N 114.153 114.153 115.534 -1.381 RESID 17 (T): HA 4.312 4.312 4.475 -0.163 RESID 17 (T): C 174.799 174.799 173.649 1.150 RESID 17 (T): CA 61.973 61.973 61.431 0.542 RESID 17 (T): CB 69.624 69.624 70.771 -1.147 RESID 17 (T): H 8.081 8.081 8.321 -0.240 RESID 18 (R): N 122.990 122.990 121.640 1.350 RESID 18 (R): HA 4.325 4.325 4.551 -0.226 RESID 18 (R): C 176.875 176.875 176.700 0.175 RESID 18 (R): CA 56.551 56.551 55.786 0.765 RESID 18 (R): CB 30.587 30.587 31.638 -1.051 RESID 18 (R): H 8.351 8.351 8.498 -0.147 RESID 19 (G): N 109.993 109.993 113.058 -3.065 RESID 19 (G): C 174.002 174.002 174.393 -0.391 RESID 19 (G): CA 45.314 45.314 45.298 0.016 RESID 19 (G): H 8.394 8.394 8.732 -0.338 RESID 20 (A): N 123.732 123.732 126.795 -3.063 RESID 20 (A): HA 4.342 4.342 4.658 -0.316 RESID 20 (A): C 178.034 178.034 177.182 0.852 RESID 20 (A): CA 52.650 52.650 52.084 0.566 RESID 20 (A): CB 19.221 19.221 19.417 -0.196 RESID 20 (A): H 8.185 8.185 7.828 0.357 RESID 21 (S): N 114.750 114.750 116.767 -2.017 RESID 21 (S): HA 4.419 4.419 4.434 -0.015 RESID 21 (S): C 174.627 174.627 174.773 -0.146 RESID 21 (S): CA 58.495 58.495 58.733 -0.238 RESID 21 (S): CB 63.697 63.697 63.325 0.372 RESID 21 (S): H 8.319 8.319 8.440 -0.121 RESID 22 (Q): N 122.092 122.092 117.346 4.746 RESID 22 (Q): HA 4.344 4.344 4.047 0.297 RESID 22 (Q): C 175.857 175.857 175.023 0.834 RESID 22 (Q): CA 55.775 55.775 56.493 -0.718 RESID 22 (Q): CB 29.398 29.398 28.367 1.031 RESID 22 (Q): H 8.343 8.343 7.941 0.402 RESID 23 (K): N 122.663 122.663 120.933 1.730 RESID 23 (K): HA 4.297 4.297 4.433 -0.136 RESID 23 (K): C 176.502 176.502 176.365 0.137 RESID 23 (K): CA 56.315 56.315 56.688 -0.373 RESID 23 (K): CB 33.048 33.048 33.693 -0.645 RESID 23 (K): H 8.309 8.309 8.514 -0.205 RESID 24 (K): N 123.434 123.434 116.508 6.926 RESID 24 (K): HA 4.326 4.326 4.046 0.280 RESID 24 (K): C 177.026 177.026 176.019 1.007 RESID 24 (K): CA 56.359 56.359 57.256 -0.897 RESID 24 (K): CB 32.993 32.993 31.842 1.151 RESID 24 (K): H 8.469 8.469 7.992 0.477 RESID 25 (G): N 110.813 110.813 106.678 4.135 RESID 25 (G): C 174.476 174.476 174.001 0.475 RESID 25 (G): CA 45.274 45.274 45.647 -0.373 RESID 25 (G): H 8.531 8.531 8.777 -0.246 RESID 26 (G): N 108.690 108.690 108.560 0.130 RESID 26 (G): C 173.851 173.851 174.900 -1.049 RESID 26 (G): CA 45.069 45.069 45.240 -0.171 RESID 26 (G): H 8.279 8.279 8.138 0.141 RESID 27 (E): N 121.707 121.707 120.985 0.722 RESID 27 (E): HA 4.584 4.584 4.553 0.031 RESID 27 (E): C 174.204 174.204 174.939 -0.735 RESID 27 (E): CA 54.440 54.440 53.949 0.491 RESID 27 (E): CB 29.437 29.437 29.752 -0.314 RESID 27 (E): H 8.321 8.321 8.393 -0.072 RESID 28 (P): HA 4.394 4.394 4.722 -0.328 RESID 28 (P): CA 62.811 62.811 61.327 1.484 RESID 28 (P): CB 32.158 32.158 31.561 0.597 RESID 29 (P): HA 4.397 4.397 4.507 -0.110 RESID 29 (P): C 176.462 176.462 176.218 0.244 RESID 29 (P): CA 62.844 62.844 62.723 0.121 RESID 29 (P): CB 31.961 31.961 32.480 -0.519 RESID 30 (A): N 123.850 123.850 127.188 -3.338 RESID 30 (A): HA 4.274 4.274 4.490 -0.216 RESID 30 (A): C 177.368 177.368 177.012 0.356 RESID 30 (A): CA 52.257 52.257 51.519 0.738 RESID 30 (A): CB 19.237 19.237 19.468 -0.232 RESID 30 (A): H 8.290 8.290 8.194 0.096 RESID 31 (L): N 121.430 121.430 125.875 -4.445 RESID 31 (L): HA 4.333 4.333 4.325 0.008 RESID 31 (L): C 176.804 176.804 176.140 0.664 RESID 31 (L): CA 55.015 55.015 54.849 0.166 RESID 31 (L): CB 42.444 42.444 41.138 1.306 RESID 31 (L): H 8.139 8.139 8.535 -0.396 RESID 32 (I): N 123.070 123.070 127.232 -4.162 RESID 32 (I): HA 4.168 4.168 4.166 0.002 RESID 32 (I): C 175.887 175.887 176.135 -0.248 RESID 32 (I): CA 60.690 60.690 61.270 -0.580 RESID 32 (I): CB 38.477 38.477 38.314 0.163 RESID 32 (I): H 8.140 8.140 8.021 0.119 RESID 33 (V): N 124.923 124.923 126.212 -1.289 RESID 33 (V): HA 4.087 4.087 4.310 -0.223 RESID 33 (V): C 175.232 175.232 174.990 0.242 RESID 33 (V): CA 61.851 61.851 61.615 0.236 RESID 33 (V): CB 32.920 32.920 30.734 2.186 RESID 33 (V): H 8.198 8.198 8.441 -0.243 RESID 34 (D): N 125.813 125.813 128.905 -3.092 RESID 34 (D): HA 4.860 4.860 4.798 0.062 RESID 34 (D): C 174.919 174.919 174.300 0.619 RESID 34 (D): CA 51.926 51.926 54.369 -2.443 RESID 34 (D): CB 41.504 41.504 42.373 -0.869 RESID 34 (D): H 8.336 8.336 8.413 -0.077 RESID 35 (P): HA 4.364 4.364 4.577 -0.213 RESID 35 (P): C 177.091 177.091 176.031 1.060 RESID 35 (P): CA 63.514 63.514 62.554 0.959 RESID 35 (P): CB 32.173 32.173 31.983 0.190 RESID 36 (L): N 119.977 119.977 118.290 1.687 RESID 36 (L): HA 4.256 4.256 3.920 0.336 RESID 36 (L): C 177.479 177.479 176.941 0.538 RESID 36 (L): CA 55.226 55.226 54.617 0.610 RESID 36 (L): CB 41.635 41.635 40.022 1.613 RESID 36 (L): H 8.316 8.316 7.968 0.348 RESID 37 (M): N 120.231 120.231 120.561 -0.330 RESID 37 (M): HA 4.326 4.326 4.105 0.221 RESID 37 (M): C 175.171 175.171 176.373 -1.202 RESID 37 (M): CA 55.160 55.160 57.389 -2.229 RESID 37 (M): CB 32.514 32.514 32.974 -0.460 RESID 37 (M): H 7.893 7.893 8.283 -0.390 RESID 38 (K): N 122.361 122.361 118.835 3.526 RESID 38 (K): HA 4.160 4.160 4.358 -0.198 RESID 38 (K): C 175.837 175.837 176.289 -0.452 RESID 38 (K): CA 56.105 56.105 55.240 0.865 RESID 38 (K): CB 33.214 33.214 32.318 0.896 RESID 38 (K): H 7.929 7.929 8.001 -0.072 RESID 39 (Y): N 120.347 120.347 122.984 -2.637 RESID 39 (Y): HA 4.570 4.570 4.373 0.197 RESID 39 (Y): C 174.325 174.325 176.177 -1.852 RESID 39 (Y): CA 57.424 57.424 58.093 -0.669 RESID 39 (Y): CB 38.609 38.609 36.545 2.064 RESID 39 (Y): H 8.020 8.020 9.013 -0.993 RESID 40 (I): N 119.688 119.688 123.462 -3.774 RESID 40 (I): HA 3.975 3.975 3.902 0.073 RESID 40 (I): C 175.181 175.181 174.999 0.182 RESID 40 (I): CA 58.580 58.580 61.116 -2.536 RESID 40 (I): CB 39.694 39.694 37.601 2.093 RESID 40 (I): H 8.000 8.000 7.828 0.172 RESID 41 (C): N 129.049 129.049 128.304 0.745 RESID 41 (C): HA 3.972 3.972 4.186 -0.214 RESID 41 (C): C 177.197 177.197 176.273 0.924 RESID 41 (C): CA 59.057 59.057 58.549 0.508 RESID 41 (C): CB 31.374 31.374 26.049 5.325 RESID 41 (C): H 7.990 7.990 8.280 -0.290 RESID 42 (H): N 127.633 127.633 128.425 -0.792 RESID 42 (H): HA 4.132 4.132 4.162 -0.030 RESID 42 (H): C 174.385 174.385 175.927 -1.542 RESID 42 (H): CA 57.991 57.991 58.498 -0.507 RESID 42 (H): CB 28.700 28.700 29.988 -1.288 RESID 42 (H): H 8.933 8.933 8.851 0.082 RESID 43 (I): N 119.482 119.482 118.939 0.543 RESID 43 (I): HA 4.165 4.165 4.025 0.140 RESID 43 (I): C 176.673 176.673 176.708 -0.035 RESID 43 (I): CA 62.122 62.122 62.520 -0.398 RESID 43 (I): CB 38.334 38.334 39.572 -1.238 RESID 43 (I): H 8.944 8.944 7.995 0.949 RESID 44 (C): N 117.996 117.996 114.750 3.246 RESID 44 (C): HA 4.884 4.884 4.925 -0.041 RESID 44 (C): C 176.008 176.008 175.003 1.005 RESID 44 (C): CA 59.001 59.001 57.110 1.891 RESID 44 (C): CB 31.055 31.055 29.374 1.681 RESID 44 (C): H 8.221 8.221 7.904 0.317 RESID 45 (N): N 117.410 117.410 116.233 1.177 RESID 45 (N): HA 4.387 4.387 4.379 0.008 RESID 45 (N): C 173.893 173.893 174.068 -0.175 RESID 45 (N): CA 55.014 55.014 55.014 0.000 RESID 45 (N): CB 37.854 37.854 37.158 0.696 RESID 45 (N): H 8.040 8.040 8.822 -0.782 RESID 46 (R): N 117.127 117.127 120.189 -3.062 RESID 46 (R): HA 4.720 4.720 4.598 0.122 RESID 46 (R): C 176.865 176.865 177.112 -0.247 RESID 46 (R): CA 55.427 55.427 54.735 0.692 RESID 46 (R): CB 34.152 34.152 30.128 4.024 RESID 46 (R): H 8.201 8.201 7.355 0.846 RESID 47 (G): N 109.334 109.334 110.162 -0.828 RESID 47 (G): C 173.670 173.670 173.200 0.470 RESID 47 (G): CA 45.017 45.017 44.724 0.293 RESID 47 (G): H 8.902 8.902 8.860 0.042 RESID 48 (D): N 117.908 117.908 118.788 -0.880 RESID 48 (D): HA 4.700 4.700 4.761 -0.061 RESID 48 (D): C 173.871 173.871 176.099 -2.228 RESID 48 (D): CA 52.409 52.409 52.905 -0.496 RESID 48 (D): CB 40.859 40.859 42.924 -2.065 RESID 48 (D): H 8.046 8.046 7.469 0.577 RESID 49 (V): N 117.921 117.921 118.745 -0.824 RESID 49 (V): HA 3.703 3.703 3.843 -0.140 RESID 49 (V): C 177.096 177.096 176.352 0.744 RESID 49 (V): CA 62.491 62.491 64.122 -1.631 RESID 49 (V): CB 29.423 29.423 29.640 -0.217 RESID 49 (V): H 8.772 8.772 8.727 0.045 RESID 50 (E): N 120.434 120.434 120.647 -0.213 RESID 50 (E): HA 3.832 3.832 4.039 -0.207 RESID 50 (E): C 178.779 178.779 178.708 0.071 RESID 50 (E): CA 59.920 59.920 59.072 0.848 RESID 50 (E): CB 29.137 29.137 29.599 -0.462 RESID 50 (E): H 9.047 9.047 8.807 0.240 RESID 51 (E): N 119.158 119.158 118.971 0.187 RESID 51 (E): HA 4.307 4.307 4.135 0.172 RESID 51 (E): C 177.358 177.358 177.199 0.159 RESID 51 (E): CA 58.256 58.256 58.379 -0.123 RESID 51 (E): CB 28.225 28.225 29.570 -1.345 RESID 51 (E): H 9.822 9.822 8.468 1.354 RESID 52 (S): N 116.430 116.430 113.248 3.182 RESID 52 (S): HA 4.716 4.716 4.613 0.103 RESID 52 (S): C 172.309 172.309 173.249 -0.940 RESID 52 (S): CA 57.745 57.745 58.877 -1.132 RESID 52 (S): CB 64.494 64.494 64.062 0.432 RESID 52 (S): H 8.291 8.291 7.856 0.435 RESID 53 (M): N 121.812 121.812 123.178 -1.366 RESID 53 (M): HA 4.577 4.577 4.818 -0.241 RESID 53 (M): C 174.385 174.385 175.052 -0.667 RESID 53 (M): CA 54.784 54.784 54.978 -0.194 RESID 53 (M): CB 33.410 33.410 33.456 -0.046 RESID 53 (M): H 7.648 7.648 7.276 0.372 RESID 54 (L): N 128.167 128.167 128.653 -0.486 RESID 54 (L): HA 4.248 4.248 4.524 -0.276 RESID 54 (L): C 175.111 175.111 175.354 -0.243 RESID 54 (L): CA 53.623 53.623 53.832 -0.209 RESID 54 (L): CB 43.759 43.759 42.878 0.881 RESID 54 (L): H 9.007 9.007 8.793 0.214 RESID 55 (L): N 122.173 122.173 122.564 -0.391 RESID 55 (L): HA 4.805 4.805 4.936 -0.131 RESID 55 (L): C 176.260 176.260 176.429 -0.169 RESID 55 (L): CA 53.247 53.247 53.225 0.022 RESID 55 (L): CB 43.273 43.273 45.146 -1.873 RESID 55 (L): H 8.139 8.139 8.204 -0.065 RESID 56 (C): N 126.541 126.541 123.961 2.580 RESID 56 (C): HA 4.726 4.726 4.622 0.104 RESID 56 (C): C 177.671 177.671 175.991 1.680 RESID 56 (C): CA 60.220 60.220 59.057 1.163 RESID 56 (C): CB 31.083 31.083 28.059 3.024 RESID 56 (C): H 8.996 8.996 8.960 0.036 RESID 57 (D): N 130.338 130.338 126.523 3.815 RESID 57 (D): HA 4.667 4.667 4.608 0.059 RESID 57 (D): C 176.159 176.159 176.355 -0.196 RESID 57 (D): CA 57.457 57.457 55.691 1.766 RESID 57 (D): CB 42.201 42.201 41.653 0.548 RESID 57 (D): H 9.373 9.373 8.862 0.511 RESID 58 (G): N 114.137 114.137 108.118 6.019 RESID 58 (G): C 174.801 174.801 172.918 1.883 RESID 58 (G): CA 45.982 45.982 44.471 1.511 RESID 58 (G): H 10.023 10.023 7.482 2.541 RESID 59 (C): N 120.775 120.775 119.966 0.809 RESID 59 (C): HA 4.891 4.891 4.209 0.682 RESID 59 (C): C 175.564 175.564 173.960 1.604 RESID 59 (C): CA 58.741 58.741 56.829 1.912 RESID 59 (C): CB 33.079 33.079 26.838 6.240 RESID 59 (C): H 8.132 8.132 8.379 -0.247 RESID 60 (D): N 119.232 119.232 123.710 -4.478 RESID 60 (D): HA 4.689 4.689 4.543 0.146 RESID 60 (D): C 174.738 174.738 175.322 -0.584 RESID 60 (D): CA 56.465 56.465 55.242 1.224 RESID 60 (D): CB 41.041 41.041 41.610 -0.569 RESID 60 (D): H 8.085 8.085 8.346 -0.261 RESID 61 (D): N 121.704 121.704 125.292 -3.588 RESID 61 (D): HA 4.849 4.849 4.652 0.197 RESID 61 (D): C 175.454 175.454 174.673 0.781 RESID 61 (D): CA 55.493 55.493 53.559 1.935 RESID 61 (D): CB 42.194 42.194 43.688 -1.494 RESID 61 (D): H 8.703 8.703 8.356 0.347 RESID 62 (S): N 113.381 113.381 120.528 -7.147 RESID 62 (S): HA 5.703 5.703 5.030 0.673 RESID 62 (S): C 173.821 173.821 173.175 0.646 RESID 62 (S): CA 56.165 56.165 58.405 -2.240 RESID 62 (S): CB 65.275 65.275 63.842 1.433 RESID 62 (S): H 8.313 8.313 8.704 -0.391 RESID 63 (Y): N 120.467 120.467 124.193 -3.726 RESID 63 (Y): HA 5.351 5.351 4.674 0.677 RESID 63 (Y): C 175.393 175.393 174.656 0.737 RESID 63 (Y): CA 56.687 56.687 56.745 -0.058 RESID 63 (Y): CB 44.326 44.326 42.228 2.098 RESID 63 (Y): H 8.815 8.815 8.529 0.286 RESID 64 (H): N 121.957 121.957 121.173 0.784 RESID 64 (H): HA 4.850 4.850 5.068 -0.218 RESID 64 (H): C 178.559 178.559 177.208 1.351 RESID 64 (H): CA 57.490 57.490 55.100 2.390 RESID 64 (H): CB 31.036 31.036 31.160 -0.124 RESID 64 (H): H 9.276 9.276 8.123 1.153 RESID 65 (T): N 113.100 113.100 116.493 -3.393 RESID 65 (T): HA 3.603 3.603 3.854 -0.251 RESID 65 (T): C 176.824 176.824 176.453 0.371 RESID 65 (T): CA 64.805 64.805 66.629 -1.824 RESID 65 (T): CB 66.441 66.441 68.901 -2.460 RESID 65 (T): H 8.832 8.832 8.346 0.486 RESID 66 (F): N 111.288 111.288 117.461 -6.173 RESID 66 (F): HA 4.725 4.725 4.565 0.160 RESID 66 (F): C 176.846 176.846 176.167 0.679 RESID 66 (F): CA 56.215 56.215 58.934 -2.719 RESID 66 (F): CB 37.430 37.430 37.717 -0.287 RESID 66 (F): H 6.541 6.541 7.929 -1.388 RESID 67 (C): N 123.228 123.228 117.896 5.332 RESID 67 (C): HA 4.493 4.493 4.377 0.116 RESID 67 (C): C 174.627 174.627 175.617 -0.990 RESID 67 (C): CA 62.136 62.136 59.608 2.528 RESID 67 (C): CB 30.603 30.603 26.675 3.928 RESID 67 (C): H 7.384 7.384 7.402 -0.018 RESID 68 (L): N 119.645 119.645 120.475 -0.830 RESID 68 (L): HA 4.127 4.127 4.246 -0.119 RESID 68 (L): C 174.738 174.738 175.675 -0.937 RESID 68 (L): CA 55.011 55.011 55.191 -0.180 RESID 68 (L): CB 44.123 44.123 42.745 1.378 RESID 68 (L): H 6.514 6.514 7.373 -0.859 RESID 69 (L): N 119.803 119.803 122.421 -2.618 RESID 69 (L): HA 4.683 4.683 4.813 -0.130 RESID 69 (L): C 174.879 174.879 175.418 -0.539 RESID 69 (L): CA 51.217 51.217 52.518 -1.301 RESID 69 (L): CB 44.335 44.335 43.331 1.004 RESID 69 (L): H 8.050 8.050 8.257 -0.207 RESID 70 (P): HA 5.034 5.034 4.761 0.273 RESID 70 (P): CA 62.045 62.045 61.332 0.713 RESID 70 (P): CB 33.033 33.033 31.409 1.625 RESID 71 (P): HA 4.448 4.448 4.663 -0.215 RESID 71 (P): C 177.632 177.632 177.053 0.579 RESID 71 (P): CA 62.988 62.988 62.740 0.248 RESID 71 (P): CB 32.129 32.129 32.427 -0.298 RESID 72 (L): N 121.033 121.033 126.143 -5.110 RESID 72 (L): HA 4.646 4.646 4.340 0.306 RESID 72 (L): C 177.983 177.983 177.205 0.778 RESID 72 (L): CA 54.037 54.037 54.493 -0.456 RESID 72 (L): CB 43.384 43.384 39.810 3.574 RESID 72 (L): H 7.660 7.660 8.045 -0.385 RESID 73 (T): N 112.645 112.645 115.906 -3.261 RESID 73 (T): HA 4.289 4.289 4.147 0.142 RESID 73 (T): C 174.305 174.305 175.611 -1.306 RESID 73 (T): CA 62.324 62.324 64.089 -1.765 RESID 73 (T): CB 69.019 69.019 69.052 -0.033 RESID 73 (T): H 8.694 8.694 7.818 0.876 RESID 74 (S): N 114.234 114.234 117.445 -3.211 RESID 74 (S): HA 4.584 4.584 4.553 0.031 RESID 74 (S): C 172.833 172.833 173.615 -0.782 RESID 74 (S): CA 56.827 56.827 57.946 -1.119 RESID 74 (S): CB 64.678 64.678 63.603 1.075 RESID 74 (S): H 7.503 7.503 8.154 -0.651 RESID 75 (I): N 123.720 123.720 125.676 -1.956 RESID 75 (I): HA 4.079 4.079 4.230 -0.151 RESID 75 (I): C 174.819 174.819 175.443 -0.624 RESID 75 (I): CA 58.608 58.608 58.660 -0.052 RESID 75 (I): CB 37.788 37.788 38.227 -0.439 RESID 75 (I): H 8.498 8.498 8.359 0.139 RESID 76 (P): HA 4.408 4.408 4.416 -0.008 RESID 76 (P): C 176.339 176.339 175.830 0.509 RESID 76 (P): CA 63.004 63.004 62.267 0.737 RESID 76 (P): CB 32.136 32.136 30.662 1.474 RESID 77 (K): N 121.662 121.662 124.270 -2.608 RESID 77 (K): HA 4.335 4.335 4.135 0.200 RESID 77 (K): C 177.278 177.278 177.697 -0.419 RESID 77 (K): CA 56.298 56.298 57.083 -0.785 RESID 77 (K): CB 32.777 32.777 32.341 0.436 RESID 77 (K): H 8.516 8.516 8.104 0.412 RESID 78 (G): N 110.250 110.250 115.513 -5.263 RESID 78 (G): C 172.995 172.995 173.138 -0.143 RESID 78 (G): CA 44.546 44.546 44.735 -0.189 RESID 78 (G): H 8.150 8.150 8.723 -0.573 RESID 79 (E): N 121.820 121.820 120.223 1.597 RESID 79 (E): HA 4.369 4.369 4.624 -0.255 RESID 79 (E): C 175.847 175.847 174.756 1.091 RESID 79 (E): CA 56.977 56.977 55.444 1.533 RESID 79 (E): CB 30.638 30.638 31.234 -0.596 RESID 79 (E): H 8.342 8.342 8.225 0.117 RESID 80 (W): N 126.690 126.690 124.947 1.743 RESID 80 (W): HA 4.514 4.514 4.789 -0.275 RESID 80 (W): C 172.733 172.733 173.942 -1.209 RESID 80 (W): CA 59.568 59.568 57.398 2.170 RESID 80 (W): CB 30.409 30.409 30.798 -0.389 RESID 80 (W): H 9.370 9.370 8.690 0.680 RESID 81 (L): N 125.572 125.572 126.489 -0.917 RESID 81 (L): HA 5.021 5.021 4.458 0.563 RESID 81 (L): C 174.617 174.617 175.454 -0.837 RESID 81 (L): CA 51.434 51.434 52.620 -1.186 RESID 81 (L): CB 44.860 44.860 44.253 0.607 RESID 81 (L): H 6.540 6.540 7.705 -1.165 RESID 82 (C): N 125.868 125.868 120.140 5.728 RESID 82 (C): HA 3.529 3.529 3.957 -0.428 RESID 82 (C): C 172.652 172.652 175.103 -2.451 RESID 82 (C): CA 56.562 56.562 55.646 0.916 RESID 82 (C): CB 29.544 29.544 26.587 2.957 RESID 82 (C): H 9.086 9.086 8.181 0.905 RESID 83 (P): HA 4.068 4.068 3.984 0.084 RESID 83 (P): C 178.541 178.541 178.664 -0.123 RESID 83 (P): CA 65.267 65.267 65.902 -0.635 RESID 83 (P): CB 32.209 32.209 31.651 0.558 RESID 84 (R): N 117.140 117.140 117.842 -0.702 RESID 84 (R): HA 4.197 4.197 4.121 0.076 RESID 84 (R): C 177.983 177.983 178.224 -0.241 RESID 84 (R): CA 58.537 58.537 58.824 -0.287 RESID 84 (R): CB 30.815 30.815 29.543 1.272 RESID 84 (R): H 8.041 8.041 8.502 -0.461 RESID 85 (C): N 123.417 123.417 117.664 5.753 RESID 85 (C): HA 3.903 3.903 4.317 -0.414 RESID 85 (C): C 177.298 177.298 177.649 -0.351 RESID 85 (C): CA 64.168 64.168 61.675 2.493 RESID 85 (C): CB 30.038 30.038 26.096 3.942 RESID 85 (C): H 8.210 8.210 7.764 0.446 RESID 86 (V): N 118.037 118.037 120.439 -2.402 RESID 86 (V): HA 3.640 3.640 3.865 -0.225 RESID 86 (V): C 176.623 176.623 177.612 -0.989 RESID 86 (V): CA 64.508 64.508 65.299 -0.791 RESID 86 (V): CB 31.802 31.802 30.650 1.152 RESID 86 (V): H 7.951 7.951 7.288 0.663 RESID 87 (V): N 119.227 119.227 118.239 0.988 RESID 87 (V): HA 3.976 3.976 3.769 0.207 RESID 87 (V): C 176.774 176.774 177.932 -1.158 RESID 87 (V): CA 63.182 63.182 65.602 -2.420 RESID 87 (V): CB 32.210 32.210 31.691 0.519 RESID 87 (V): H 7.255 7.255 7.392 -0.137 RESID 88 (E): N 122.469 122.469 117.419 5.050 RESID 88 (E): HA 4.199 4.199 4.270 -0.071 RESID 88 (E): C 176.623 176.623 176.341 0.282 RESID 88 (E): CA 56.950 56.950 56.758 0.192 RESID 88 (E): CB 30.090 30.090 29.909 0.181 RESID 88 (E): H 7.986 7.986 7.771 0.215 RESID 89 (E): N 121.343 121.343 118.710 2.633 RESID 89 (E): HA 4.189 4.189 4.487 -0.298 RESID 89 (E): C 176.744 176.744 176.764 -0.020 RESID 89 (E): CA 56.956 56.956 55.569 1.387 RESID 89 (E): CB 29.912 29.912 30.931 -1.019 RESID 89 (E): H 8.168 8.168 7.188 0.980 RESID 90 (V): N 120.127 120.127 117.663 2.464 RESID 90 (V): HA 4.084 4.084 3.721 0.363 RESID 90 (V): C 176.290 176.290 175.231 1.059 RESID 90 (V): CA 62.592 62.592 63.416 -0.824 RESID 90 (V): CB 32.527 32.527 30.519 2.008 RESID 90 (V): H 8.027 8.027 8.778 -0.751 RESID 91 (S): N 118.678 118.678 117.418 1.260 RESID 91 (S): HA 4.439 4.439 4.530 -0.091 RESID 91 (S): C 173.932 173.932 173.715 0.217 RESID 91 (S): CA 58.189 58.189 59.111 -0.922 RESID 91 (S): CB 63.706 63.706 61.565 2.141 RESID 91 (S): H 8.222 8.222 8.528 -0.306 RESID 92 (K): N 124.547 124.547 121.292 3.255 RESID 92 (K): HA 4.607 4.607 4.702 -0.095 RESID 92 (K): C 174.395 174.395 174.805 -0.410 RESID 92 (K): CA 54.272 54.272 54.320 -0.048 RESID 92 (K): CB 32.646 32.646 32.979 -0.333 RESID 92 (K): H 8.165 8.165 7.556 0.609 RESID 93 (P): HA 4.419 4.419 4.645 -0.226 RESID 93 (P): C 176.194 176.194 176.973 -0.779 RESID 93 (P): CA 63.418 63.418 62.730 0.688 RESID 93 (P): CB 31.896 31.896 31.947 -0.051 N HA C CA CB H RESID 3 (M): -1.778 -0.134 0.232 0.946 0.433 0.159 RESID 4 (S): 1.368 0.230 -1.152 -0.318 0.657 0.924 RESID 5 (G): 1.687 ----- -0.274 0.888 ----- 0.334 RESID 6 (G): -0.745 ----- -1.024 -0.673 ----- 0.574 RESID 7 (S): 1.341 ----- 0.763 -0.643 -0.804 0.409 RESID 8 (P): ----- -0.014 0.591 0.506 0.008 ----- RESID 9 (L): -3.834 -0.020 -0.325 0.391 0.045 -0.160 RESID 10 (A): -3.078 0.058 -0.021 0.283 0.097 -0.050 RESID 11 (T): -2.293 0.183 -0.299 -1.401 1.960 -0.460 RESID 12 (G): -5.503 ----- -0.757 0.052 ----- 0.198 RESID 13 (T): 0.328 0.413 0.394 -2.945 1.460 -0.063 RESID 14 (T): -1.242 -0.119 1.371 -0.015 -0.237 0.271 RESID 15 (A): -3.940 -0.099 0.740 0.960 1.207 -0.064 RESID 16 (N): -2.825 0.001 0.518 -0.239 -0.540 0.244 RESID 17 (T): -1.381 -0.163 1.150 0.542 -1.147 -0.240 RESID 18 (R): 1.350 -0.226 0.175 0.765 -1.051 -0.147 RESID 19 (G): -3.065 ----- -0.391 0.016 ----- -0.338 RESID 20 (A): -3.063 -0.316 0.852 0.566 -0.196 0.357 RESID 21 (S): -2.017 -0.015 -0.146 -0.238 0.372 -0.121 RESID 22 (Q): 4.746 0.297 0.834 -0.718 1.031 0.402 RESID 23 (K): 1.730 -0.136 0.137 -0.373 -0.645 -0.205 RESID 24 (K): 6.926 0.280 1.007 -0.897 1.151 0.477 RESID 25 (G): 4.135 ----- 0.475 -0.373 ----- -0.246 RESID 26 (G): 0.130 ----- -1.049 -0.171 ----- 0.141 RESID 27 (E): 0.722 0.031 -0.735 0.491 -0.314 -0.072 RESID 28 (P): ----- -0.328 ----- 1.484 0.597 ----- RESID 29 (P): ----- -0.110 0.244 0.121 -0.519 ----- RESID 30 (A): -3.338 -0.216 0.356 0.738 -0.232 0.096 RESID 31 (L): -4.445 0.008 0.664 0.166 1.306 -0.396 RESID 32 (I): -4.162 0.002 -0.248 -0.580 0.163 0.119 RESID 33 (V): -1.289 -0.223 0.242 0.236 2.186 -0.243 RESID 34 (D): -3.092 0.062 0.619 -2.443 -0.869 -0.077 RESID 35 (P): ----- -0.213 1.060 0.959 0.190 ----- RESID 36 (L): 1.687 0.336 0.538 0.610 1.613 0.348 RESID 37 (M): -0.330 0.221 -1.202 -2.229 -0.460 -0.390 RESID 38 (K): 3.526 -0.198 -0.452 0.865 0.896 -0.072 RESID 39 (Y): -2.637 0.197 -1.852 -0.669 2.064 -0.993 RESID 40 (I): -3.774 0.073 0.182 -2.536 2.093 0.172 RESID 41 (C): 0.745 -0.214 0.924 0.508 5.325 -0.290 RESID 42 (H): -0.792 -0.030 -1.542 -0.507 -1.288 0.082 RESID 43 (I): 0.543 0.140 -0.035 -0.398 -1.238 0.949 RESID 44 (C): 3.246 -0.041 1.005 1.891 1.681 0.317 RESID 45 (N): 1.177 0.008 -0.175 0.000 0.696 -0.782 RESID 46 (R): -3.062 0.122 -0.247 0.692 4.024 0.846 RESID 47 (G): -0.828 ----- 0.470 0.293 ----- 0.042 RESID 48 (D): -0.880 -0.061 -2.228 -0.496 -2.065 0.577 RESID 49 (V): -0.824 -0.140 0.744 -1.631 -0.217 0.045 RESID 50 (E): -0.213 -0.207 0.071 0.848 -0.462 0.240 RESID 51 (E): 0.187 0.172 0.159 -0.123 -1.345 1.354 RESID 52 (S): 3.182 0.103 -0.940 -1.132 0.432 0.435 RESID 53 (M): -1.366 -0.241 -0.667 -0.194 -0.046 0.372 RESID 54 (L): -0.486 -0.276 -0.243 -0.209 0.881 0.214 RESID 55 (L): -0.391 -0.131 -0.169 0.022 -1.873 -0.065 RESID 56 (C): 2.580 0.104 1.680 1.163 3.024 0.036 RESID 57 (D): 3.815 0.059 -0.196 1.766 0.548 0.511 RESID 58 (G): 6.019 ----- 1.883 1.511 ----- 2.541 RESID 59 (C): 0.809 0.682 1.604 1.912 6.240 -0.247 RESID 60 (D): -4.478 0.146 -0.584 1.224 -0.569 -0.261 RESID 61 (D): -3.588 0.197 0.781 1.935 -1.494 0.347 RESID 62 (S): -7.147 0.673 0.646 -2.240 1.433 -0.391 RESID 63 (Y): -3.726 0.677 0.737 -0.058 2.098 0.286 RESID 64 (H): 0.784 -0.218 1.351 2.390 -0.124 1.153 RESID 65 (T): -3.393 -0.251 0.371 -1.824 -2.460 0.486 RESID 66 (F): -6.173 0.160 0.679 -2.719 -0.287 -1.388 RESID 67 (C): 5.332 0.116 -0.990 2.528 3.928 -0.018 RESID 68 (L): -0.830 -0.119 -0.937 -0.180 1.378 -0.859 RESID 69 (L): -2.618 -0.130 -0.539 -1.301 1.004 -0.207 RESID 70 (P): ----- 0.273 ----- 0.713 1.625 ----- RESID 71 (P): ----- -0.215 0.579 0.248 -0.298 ----- RESID 72 (L): -5.110 0.306 0.778 -0.456 3.574 -0.385 RESID 73 (T): -3.261 0.142 -1.306 -1.765 -0.033 0.876 RESID 74 (S): -3.211 0.031 -0.782 -1.119 1.075 -0.651 RESID 75 (I): -1.956 -0.151 -0.624 -0.052 -0.439 0.139 RESID 76 (P): ----- -0.008 0.509 0.737 1.474 ----- RESID 77 (K): -2.608 0.200 -0.419 -0.785 0.436 0.412 RESID 78 (G): -5.263 ----- -0.143 -0.189 ----- -0.573 RESID 79 (E): 1.597 -0.255 1.091 1.533 -0.596 0.117 RESID 80 (W): 1.743 -0.275 -1.209 2.170 -0.389 0.680 RESID 81 (L): -0.917 0.563 -0.837 -1.186 0.607 -1.165 RESID 82 (C): 5.728 -0.428 -2.451 0.916 2.957 0.905 RESID 83 (P): ----- 0.084 -0.123 -0.635 0.558 ----- RESID 84 (R): -0.702 0.076 -0.241 -0.287 1.272 -0.461 RESID 85 (C): 5.753 -0.414 -0.351 2.493 3.942 0.446 RESID 86 (V): -2.402 -0.225 -0.989 -0.791 1.152 0.663 RESID 87 (V): 0.988 0.207 -1.158 -2.420 0.519 -0.137 RESID 88 (E): 5.050 -0.071 0.282 0.192 0.181 0.215 RESID 89 (E): 2.633 -0.298 -0.020 1.387 -1.019 0.980 RESID 90 (V): 2.464 0.363 1.059 -0.824 2.008 -0.751 RESID 91 (S): 1.260 -0.091 0.217 -0.922 2.141 -0.306 RESID 92 (K): 3.255 -0.095 -0.410 -0.048 -0.333 0.609 RESID 93 (P): ----- -0.226 -0.779 0.688 -0.051 ----- DATA CS_STAT_INFO N RMS: 3.131 ppm Count: 82 Average Difference: 0.433 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 100 Average Difference: -0.008 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 89 Average Difference: 0.006 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 92 Average Difference: 0.013 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.687 ppm Count: 83 Average Difference: -0.630 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 83 Average Difference: -0.101 +/- 0.579 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.694 0.056 RESID 2 (H): CA 56.292 56.292 55.822 0.470 RESID 2 (H): CB 30.558 30.558 30.418 0.140 RESID 2 (H): H 8.134 8.134 8.616 -0.482 RESID 3 (M): N 123.164 123.164 126.523 -3.359 RESID 3 (M): HA 4.494 4.494 4.347 0.147 RESID 3 (M): C 176.078 176.078 175.883 0.195 RESID 3 (M): CA 55.504 55.504 55.096 0.408 RESID 3 (M): CB 32.860 32.860 32.137 0.723 RESID 3 (M): H 8.419 8.419 8.552 -0.133 RESID 4 (S): N 117.403 117.403 123.585 -6.182 RESID 4 (S): HA 4.439 4.439 4.635 -0.196 RESID 4 (S): C 175.011 175.011 175.104 -0.093 RESID 4 (S): CA 58.516 58.516 58.773 -0.257 RESID 4 (S): CB 63.773 63.773 62.112 1.661 RESID 4 (S): H 8.416 8.416 8.457 -0.041 RESID 5 (G): N 111.174 111.174 112.202 -1.028 RESID 5 (G): C 174.567 174.567 174.799 -0.232 RESID 5 (G): CA 45.185 45.185 45.239 -0.054 RESID 5 (G): H 8.475 8.475 8.111 0.364 RESID 6 (G): N 108.594 108.594 109.136 -0.542 RESID 6 (G): C 173.781 173.781 173.491 0.290 RESID 6 (G): CA 44.983 44.983 44.770 0.213 RESID 6 (G): H 8.274 8.274 8.163 0.111 RESID 7 (S): N 116.558 116.558 115.619 0.939 RESID 7 (S): C 172.995 172.995 172.223 0.772 RESID 7 (S): CA 56.387 56.387 57.423 -1.036 RESID 7 (S): CB 63.508 63.508 64.298 -0.790 RESID 7 (S): H 8.220 8.220 8.100 0.120 RESID 8 (P): HA 4.454 4.454 4.645 -0.191 RESID 8 (P): C 176.864 176.864 176.841 0.023 RESID 8 (P): CA 63.349 63.349 63.031 0.318 RESID 8 (P): CB 32.010 32.010 30.029 1.981 RESID 9 (L): N 121.497 121.497 119.934 1.563 RESID 9 (L): HA 4.304 4.304 4.362 -0.058 RESID 9 (L): C 177.237 177.237 177.208 0.029 RESID 9 (L): CA 55.023 55.023 56.628 -1.605 RESID 9 (L): CB 42.353 42.353 41.431 0.922 RESID 9 (L): H 8.196 8.196 7.979 0.217 RESID 10 (A): N 124.964 124.964 121.658 3.306 RESID 10 (A): HA 4.402 4.402 4.373 0.029 RESID 10 (A): C 177.812 177.812 177.936 -0.124 RESID 10 (A): CA 52.408 52.408 51.832 0.576 RESID 10 (A): CB 19.238 19.238 18.367 0.871 RESID 10 (A): H 8.242 8.242 8.096 0.146 RESID 11 (T): N 112.852 112.852 117.859 -5.007 RESID 11 (T): HA 4.341 4.341 4.327 0.014 RESID 11 (T): C 175.181 175.181 174.474 0.707 RESID 11 (T): CA 61.870 61.870 61.866 0.004 RESID 11 (T): CB 69.622 69.622 67.893 1.729 RESID 11 (T): H 8.081 8.081 7.959 0.122 RESID 12 (G): N 110.929 110.929 112.022 -1.093 RESID 12 (G): C 174.395 174.395 173.836 0.559 RESID 12 (G): CA 45.376 45.376 44.374 1.002 RESID 12 (G): H 8.408 8.408 7.732 0.676 RESID 13 (T): N 113.482 113.482 121.117 -7.635 RESID 13 (T): HA 4.445 4.445 4.170 0.275 RESID 13 (T): C 174.889 174.889 174.742 0.147 RESID 13 (T): CA 61.816 61.816 63.264 -1.448 RESID 13 (T): CB 69.812 69.812 68.001 1.811 RESID 13 (T): H 8.130 8.130 7.954 0.176 RESID 14 (T): N 116.080 116.080 118.277 -2.197 RESID 14 (T): HA 4.370 4.370 4.549 -0.179 RESID 14 (T): C 174.385 174.385 174.419 -0.034 RESID 14 (T): CA 61.788 61.788 60.713 1.075 RESID 14 (T): CB 69.696 69.696 69.714 -0.018 RESID 14 (T): H 8.199 8.199 7.841 0.358 RESID 15 (A): N 126.054 126.054 130.114 -4.060 RESID 15 (A): HA 4.301 4.301 4.333 -0.032 RESID 15 (A): C 177.469 177.469 177.403 0.066 RESID 15 (A): CA 52.846 52.846 51.666 1.180 RESID 15 (A): CB 19.184 19.184 18.603 0.581 RESID 15 (A): H 8.349 8.349 8.769 -0.420 RESID 16 (N): N 117.718 117.718 124.820 -7.102 RESID 16 (N): HA 4.744 4.744 4.696 0.048 RESID 16 (N): C 175.575 175.575 174.777 0.798 RESID 16 (N): CA 53.197 53.197 52.170 1.027 RESID 16 (N): CB 38.732 38.732 37.293 1.439 RESID 16 (N): H 8.403 8.403 8.289 0.114 RESID 17 (T): N 114.153 114.153 119.226 -5.073 RESID 17 (T): HA 4.312 4.312 4.297 0.015 RESID 17 (T): C 174.799 174.799 174.850 -0.051 RESID 17 (T): CA 61.973 61.973 62.752 -0.779 RESID 17 (T): CB 69.624 69.624 68.689 0.935 RESID 17 (T): H 8.081 8.081 7.955 0.126 RESID 18 (R): N 122.990 122.990 129.421 -6.431 RESID 18 (R): HA 4.325 4.325 4.526 -0.201 RESID 18 (R): C 176.875 176.875 176.098 0.777 RESID 18 (R): CA 56.551 56.551 54.495 2.056 RESID 18 (R): CB 30.587 30.587 29.475 1.112 RESID 18 (R): H 8.351 8.351 8.288 0.063 RESID 19 (G): N 109.993 109.993 111.030 -1.037 RESID 19 (G): C 174.002 174.002 173.924 0.078 RESID 19 (G): CA 45.314 45.314 44.739 0.575 RESID 19 (G): H 8.394 8.394 8.342 0.052 RESID 20 (A): N 123.732 123.732 129.324 -5.592 RESID 20 (A): HA 4.342 4.342 4.397 -0.055 RESID 20 (A): C 178.034 178.034 176.661 1.373 RESID 20 (A): CA 52.650 52.650 51.603 1.047 RESID 20 (A): CB 19.221 19.221 18.774 0.447 RESID 20 (A): H 8.185 8.185 7.803 0.382 RESID 21 (S): N 114.750 114.750 118.092 -3.342 RESID 21 (S): HA 4.419 4.419 4.503 -0.084 RESID 21 (S): C 174.627 174.627 174.352 0.275 RESID 21 (S): CA 58.495 58.495 57.864 0.631 RESID 21 (S): CB 63.697 63.697 63.550 0.147 RESID 21 (S): H 8.319 8.319 8.364 -0.045 RESID 22 (Q): N 122.092 122.092 127.177 -5.085 RESID 22 (Q): HA 4.344 4.344 4.434 -0.089 RESID 22 (Q): C 175.857 175.857 176.497 -0.640 RESID 22 (Q): CA 55.775 55.775 56.051 -0.276 RESID 22 (Q): CB 29.398 29.398 29.356 0.042 RESID 22 (Q): H 8.343 8.343 8.457 -0.114 RESID 23 (K): N 122.663 122.663 123.868 -1.205 RESID 23 (K): HA 4.297 4.297 4.121 0.176 RESID 23 (K): C 176.502 176.502 177.529 -1.027 RESID 23 (K): CA 56.315 56.315 57.538 -1.223 RESID 23 (K): CB 33.048 33.048 32.809 0.238 RESID 23 (K): H 8.309 8.309 8.555 -0.246 RESID 24 (K): N 123.434 123.434 119.412 4.022 RESID 24 (K): HA 4.326 4.326 4.334 -0.008 RESID 24 (K): C 177.026 177.026 176.406 0.620 RESID 24 (K): CA 56.359 56.359 56.270 0.089 RESID 24 (K): CB 32.993 32.993 33.181 -0.188 RESID 24 (K): H 8.469 8.469 7.834 0.635 RESID 25 (G): N 110.813 110.813 112.573 -1.760 RESID 25 (G): C 174.476 174.476 174.462 0.014 RESID 25 (G): CA 45.274 45.274 45.861 -0.587 RESID 25 (G): H 8.531 8.531 8.722 -0.191 RESID 26 (G): N 108.690 108.690 111.792 -3.102 RESID 26 (G): C 173.851 173.851 174.879 -1.028 RESID 26 (G): CA 45.069 45.069 44.566 0.503 RESID 26 (G): H 8.279 8.279 8.300 -0.021 RESID 27 (E): N 121.707 121.707 122.956 -1.249 RESID 27 (E): HA 4.584 4.584 4.558 0.026 RESID 27 (E): C 174.204 174.204 175.368 -1.164 RESID 27 (E): CA 54.440 54.440 53.838 0.602 RESID 27 (E): CB 29.437 29.437 29.350 0.087 RESID 27 (E): H 8.321 8.321 7.663 0.658 RESID 28 (P): HA 4.394 4.394 4.601 -0.207 RESID 28 (P): CA 62.811 62.811 61.931 0.880 RESID 28 (P): CB 32.158 32.158 31.128 1.030 RESID 29 (P): HA 4.397 4.397 4.416 -0.019 RESID 29 (P): C 176.462 176.462 176.456 0.006 RESID 29 (P): CA 62.844 62.844 63.075 -0.231 RESID 29 (P): CB 31.961 31.961 32.148 -0.187 RESID 30 (A): N 123.850 123.850 126.461 -2.611 RESID 30 (A): HA 4.274 4.274 4.304 -0.030 RESID 30 (A): C 177.368 177.368 177.510 -0.142 RESID 30 (A): CA 52.257 52.257 51.859 0.398 RESID 30 (A): CB 19.237 19.237 19.541 -0.304 RESID 30 (A): H 8.290 8.290 8.082 0.208 RESID 31 (L): N 121.430 121.430 123.579 -2.149 RESID 31 (L): HA 4.333 4.333 4.458 -0.125 RESID 31 (L): C 176.804 176.804 177.228 -0.424 RESID 31 (L): CA 55.015 55.015 54.754 0.261 RESID 31 (L): CB 42.444 42.444 43.346 -0.902 RESID 31 (L): H 8.139 8.139 8.321 -0.182 RESID 32 (I): N 123.070 123.070 125.953 -2.883 RESID 32 (I): HA 4.168 4.168 4.091 0.077 RESID 32 (I): C 175.887 175.887 175.921 -0.034 RESID 32 (I): CA 60.690 60.690 61.451 -0.761 RESID 32 (I): CB 38.477 38.477 36.801 1.676 RESID 32 (I): H 8.140 8.140 8.395 -0.255 RESID 33 (V): N 124.923 124.923 130.433 -5.510 RESID 33 (V): HA 4.087 4.087 4.093 -0.006 RESID 33 (V): C 175.232 175.232 175.168 0.064 RESID 33 (V): CA 61.851 61.851 62.287 -0.436 RESID 33 (V): CB 32.920 32.920 31.518 1.402 RESID 33 (V): H 8.198 8.198 8.053 0.145 RESID 34 (D): N 125.813 125.813 129.022 -3.209 RESID 34 (D): HA 4.860 4.860 4.989 -0.129 RESID 34 (D): C 174.919 174.919 175.454 -0.535 RESID 34 (D): CA 51.926 51.926 51.370 0.556 RESID 34 (D): CB 41.504 41.504 42.302 -0.798 RESID 34 (D): H 8.336 8.336 8.386 -0.050 RESID 35 (P): HA 4.364 4.364 4.405 -0.041 RESID 35 (P): C 177.091 177.091 177.583 -0.492 RESID 35 (P): CA 63.514 63.514 63.926 -0.412 RESID 35 (P): CB 32.173 32.173 32.025 0.148 RESID 36 (L): N 119.977 119.977 116.484 3.493 RESID 36 (L): HA 4.256 4.256 4.261 -0.005 RESID 36 (L): C 177.479 177.479 177.564 -0.085 RESID 36 (L): CA 55.226 55.226 54.713 0.513 RESID 36 (L): CB 41.635 41.635 41.182 0.453 RESID 36 (L): H 8.316 8.316 7.656 0.660 RESID 37 (M): N 120.231 120.231 116.165 4.066 RESID 37 (M): HA 4.326 4.326 4.015 0.311 RESID 37 (M): C 175.171 175.171 176.780 -1.609 RESID 37 (M): CA 55.160 55.160 57.274 -2.114 RESID 37 (M): CB 32.514 32.514 32.484 0.030 RESID 37 (M): H 7.893 7.893 7.173 0.720 RESID 38 (K): N 122.361 122.361 120.546 1.815 RESID 38 (K): HA 4.160 4.160 4.206 -0.046 RESID 38 (K): C 175.837 175.837 176.916 -1.079 RESID 38 (K): CA 56.105 56.105 55.217 0.888 RESID 38 (K): CB 33.214 33.214 31.614 1.600 RESID 38 (K): H 7.929 7.929 7.391 0.538 RESID 39 (Y): N 120.347 120.347 126.543 -6.196 RESID 39 (Y): HA 4.570 4.570 4.168 0.402 RESID 39 (Y): C 174.325 174.325 176.833 -2.508 RESID 39 (Y): CA 57.424 57.424 60.485 -3.061 RESID 39 (Y): CB 38.609 38.609 38.890 -0.281 RESID 39 (Y): H 8.020 8.020 8.083 -0.063 RESID 40 (I): N 119.688 119.688 114.461 5.227 RESID 40 (I): HA 3.975 3.975 3.840 0.135 RESID 40 (I): C 175.181 175.181 175.486 -0.305 RESID 40 (I): CA 58.580 58.580 61.154 -2.574 RESID 40 (I): CB 39.694 39.694 37.735 1.959 RESID 40 (I): H 8.000 8.000 8.118 -0.118 RESID 41 (C): N 129.049 129.049 125.291 3.758 RESID 41 (C): HA 3.972 3.972 4.262 -0.290 RESID 41 (C): C 177.197 177.197 176.391 0.806 RESID 41 (C): CA 59.057 59.057 58.823 0.234 RESID 41 (C): CB 31.374 31.374 26.096 5.278 RESID 41 (C): H 7.990 7.990 8.614 -0.624 RESID 42 (H): N 127.633 127.633 129.142 -1.509 RESID 42 (H): HA 4.132 4.132 4.383 -0.251 RESID 42 (H): C 174.385 174.385 175.047 -0.662 RESID 42 (H): CA 57.991 57.991 58.298 -0.307 RESID 42 (H): CB 28.700 28.700 29.644 -0.944 RESID 42 (H): H 8.933 8.933 8.659 0.274 RESID 43 (I): N 119.482 119.482 118.024 1.458 RESID 43 (I): HA 4.165 4.165 4.058 0.107 RESID 43 (I): C 176.673 176.673 176.529 0.144 RESID 43 (I): CA 62.122 62.122 62.729 -0.607 RESID 43 (I): CB 38.334 38.334 39.398 -1.063 RESID 43 (I): H 8.944 8.944 7.848 1.096 RESID 44 (C): N 117.996 117.996 117.127 0.869 RESID 44 (C): HA 4.884 4.884 4.481 0.403 RESID 44 (C): C 176.008 176.008 176.424 -0.416 RESID 44 (C): CA 59.001 59.001 59.751 -0.750 RESID 44 (C): CB 31.055 31.055 28.509 2.546 RESID 44 (C): H 8.221 8.221 8.200 0.021 RESID 45 (N): N 117.410 117.410 116.107 1.303 RESID 45 (N): HA 4.387 4.387 4.277 0.110 RESID 45 (N): C 173.893 173.893 175.555 -1.662 RESID 45 (N): CA 55.014 55.014 55.528 -0.514 RESID 45 (N): CB 37.854 37.854 37.196 0.658 RESID 45 (N): H 8.040 8.040 8.866 -0.826 RESID 46 (R): N 117.127 117.127 120.364 -3.237 RESID 46 (R): HA 4.720 4.720 4.349 0.371 RESID 46 (R): C 176.865 176.865 177.769 -0.904 RESID 46 (R): CA 55.427 55.427 56.692 -1.265 RESID 46 (R): CB 34.152 34.152 30.506 3.646 RESID 46 (R): H 8.201 8.201 8.044 0.157 RESID 47 (G): N 109.334 109.334 105.947 3.387 RESID 47 (G): C 173.670 173.670 174.681 -1.011 RESID 47 (G): CA 45.017 45.017 45.282 -0.266 RESID 47 (G): H 8.902 8.902 8.118 0.784 RESID 48 (D): N 117.908 117.908 121.418 -3.510 RESID 48 (D): HA 4.700 4.700 4.261 0.439 RESID 48 (D): C 173.871 173.871 176.496 -2.625 RESID 48 (D): CA 52.409 52.409 56.310 -3.901 RESID 48 (D): CB 40.859 40.859 40.412 0.447 RESID 48 (D): H 8.046 8.046 8.101 -0.055 RESID 49 (V): N 117.921 117.921 123.216 -5.295 RESID 49 (V): HA 3.703 3.703 4.109 -0.406 RESID 49 (V): C 177.096 177.096 176.136 0.960 RESID 49 (V): CA 62.491 62.491 62.025 0.466 RESID 49 (V): CB 29.423 29.423 30.270 -0.847 RESID 49 (V): H 8.772 8.772 7.987 0.785 RESID 50 (E): N 120.434 120.434 127.465 -7.031 RESID 50 (E): HA 3.832 3.832 4.104 -0.272 RESID 50 (E): C 178.779 178.779 178.433 0.346 RESID 50 (E): CA 59.920 59.920 59.392 0.528 RESID 50 (E): CB 29.137 29.137 29.985 -0.849 RESID 50 (E): H 9.047 9.047 8.184 0.863 RESID 51 (E): N 119.158 119.158 117.876 1.282 RESID 51 (E): HA 4.307 4.307 4.131 0.176 RESID 51 (E): C 177.358 177.358 176.967 0.391 RESID 51 (E): CA 58.256 58.256 58.477 -0.221 RESID 51 (E): CB 28.225 28.225 29.494 -1.269 RESID 51 (E): H 9.822 9.822 8.866 0.956 RESID 52 (S): N 116.430 116.430 112.836 3.594 RESID 52 (S): HA 4.716 4.716 4.651 0.065 RESID 52 (S): C 172.309 172.309 173.370 -1.061 RESID 52 (S): CA 57.745 57.745 58.084 -0.339 RESID 52 (S): CB 64.494 64.494 63.975 0.519 RESID 52 (S): H 8.291 8.291 7.885 0.406 RESID 53 (M): N 121.812 121.812 123.502 -1.690 RESID 53 (M): HA 4.577 4.577 4.509 0.068 RESID 53 (M): C 174.385 174.385 175.227 -0.842 RESID 53 (M): CA 54.784 54.784 55.376 -0.592 RESID 53 (M): CB 33.410 33.410 32.562 0.848 RESID 53 (M): H 7.648 7.648 7.433 0.215 RESID 54 (L): N 128.167 128.167 127.486 0.681 RESID 54 (L): HA 4.248 4.248 4.273 -0.025 RESID 54 (L): C 175.111 175.111 175.267 -0.156 RESID 54 (L): CA 53.623 53.623 53.877 -0.254 RESID 54 (L): CB 43.759 43.759 42.437 1.322 RESID 54 (L): H 9.007 9.007 8.346 0.661 RESID 55 (L): N 122.173 122.173 121.767 0.406 RESID 55 (L): HA 4.805 4.805 4.851 -0.046 RESID 55 (L): C 176.260 176.260 176.297 -0.037 RESID 55 (L): CA 53.247 53.247 53.383 -0.136 RESID 55 (L): CB 43.273 43.273 43.394 -0.121 RESID 55 (L): H 8.139 8.139 8.137 0.002 RESID 56 (C): N 126.541 126.541 128.963 -2.422 RESID 56 (C): HA 4.726 4.726 4.818 -0.092 RESID 56 (C): C 177.671 177.671 174.107 3.564 RESID 56 (C): CA 60.220 60.220 58.257 1.963 RESID 56 (C): CB 31.083 31.083 26.538 4.545 RESID 56 (C): H 8.996 8.996 8.626 0.370 RESID 57 (D): N 130.338 130.338 128.194 2.144 RESID 57 (D): HA 4.667 4.667 4.476 0.191 RESID 57 (D): C 176.159 176.159 176.173 -0.014 RESID 57 (D): CA 57.457 57.457 55.169 2.288 RESID 57 (D): CB 42.201 42.201 40.463 1.738 RESID 57 (D): H 9.373 9.373 8.229 1.144 RESID 58 (G): N 114.137 114.137 112.977 1.160 RESID 58 (G): C 174.801 174.801 174.779 0.022 RESID 58 (G): CA 45.982 45.982 45.371 0.611 RESID 58 (G): H 10.023 10.023 8.437 1.586 RESID 59 (C): N 120.775 120.775 119.568 1.207 RESID 59 (C): HA 4.891 4.891 4.883 0.008 RESID 59 (C): C 175.564 175.564 174.090 1.474 RESID 59 (C): CA 58.741 58.741 56.925 1.816 RESID 59 (C): CB 33.079 33.079 29.420 3.659 RESID 59 (C): H 8.132 8.132 7.951 0.181 RESID 60 (D): N 119.232 119.232 123.089 -3.857 RESID 60 (D): HA 4.689 4.689 4.416 0.273 RESID 60 (D): C 174.738 174.738 174.072 0.666 RESID 60 (D): CA 56.465 56.465 55.459 1.006 RESID 60 (D): CB 41.041 41.041 39.747 1.294 RESID 60 (D): H 8.085 8.085 8.134 -0.049 RESID 61 (D): N 121.704 121.704 121.315 0.389 RESID 61 (D): HA 4.849 4.849 4.968 -0.119 RESID 61 (D): C 175.454 175.454 174.674 0.780 RESID 61 (D): CA 55.493 55.493 53.294 2.200 RESID 61 (D): CB 42.194 42.194 45.937 -3.743 RESID 61 (D): H 8.703 8.703 7.874 0.829 RESID 62 (S): N 113.381 113.381 114.591 -1.210 RESID 62 (S): HA 5.703 5.703 5.566 0.137 RESID 62 (S): C 173.821 173.821 172.812 1.009 RESID 62 (S): CA 56.165 56.165 57.641 -1.476 RESID 62 (S): CB 65.275 65.275 65.819 -0.544 RESID 62 (S): H 8.313 8.313 8.423 -0.110 RESID 63 (Y): N 120.467 120.467 121.849 -1.382 RESID 63 (Y): HA 5.351 5.351 4.642 0.709 RESID 63 (Y): C 175.393 175.393 175.013 0.380 RESID 63 (Y): CA 56.687 56.687 56.848 -0.161 RESID 63 (Y): CB 44.326 44.326 42.803 1.523 RESID 63 (Y): H 8.815 8.815 8.421 0.394 RESID 64 (H): N 121.957 121.957 120.626 1.331 RESID 64 (H): HA 4.850 4.850 5.215 -0.365 RESID 64 (H): C 178.559 178.559 177.334 1.225 RESID 64 (H): CA 57.490 57.490 55.386 2.104 RESID 64 (H): CB 31.036 31.036 30.443 0.593 RESID 64 (H): H 9.276 9.276 7.931 1.345 RESID 65 (T): N 113.100 113.100 115.269 -2.169 RESID 65 (T): HA 3.603 3.603 4.018 -0.415 RESID 65 (T): C 176.824 176.824 175.265 1.559 RESID 65 (T): CA 64.805 64.805 65.779 -0.974 RESID 65 (T): CB 66.441 66.441 69.099 -2.658 RESID 65 (T): H 8.832 8.832 8.087 0.745 RESID 66 (F): N 111.288 111.288 114.662 -3.374 RESID 66 (F): HA 4.725 4.725 4.890 -0.165 RESID 66 (F): C 176.846 176.846 174.363 2.483 RESID 66 (F): CA 56.215 56.215 55.698 0.517 RESID 66 (F): CB 37.430 37.430 36.641 0.789 RESID 66 (F): H 6.541 6.541 8.011 -1.470 RESID 67 (C): N 123.228 123.228 117.745 5.483 RESID 67 (C): HA 4.493 4.493 4.528 -0.035 RESID 67 (C): C 174.627 174.627 174.606 0.021 RESID 67 (C): CA 62.136 62.136 59.528 2.608 RESID 67 (C): CB 30.603 30.603 30.661 -0.058 RESID 67 (C): H 7.384 7.384 7.794 -0.410 RESID 68 (L): N 119.645 119.645 123.655 -4.010 RESID 68 (L): HA 4.127 4.127 4.287 -0.160 RESID 68 (L): C 174.738 174.738 175.748 -1.010 RESID 68 (L): CA 55.011 55.011 55.254 -0.243 RESID 68 (L): CB 44.123 44.123 41.447 2.676 RESID 68 (L): H 6.514 6.514 7.788 -1.274 RESID 69 (L): N 119.803 119.803 123.761 -3.958 RESID 69 (L): HA 4.683 4.683 4.862 -0.179 RESID 69 (L): C 174.879 174.879 175.951 -1.072 RESID 69 (L): CA 51.217 51.217 52.547 -1.330 RESID 69 (L): CB 44.335 44.335 41.015 3.320 RESID 69 (L): H 8.050 8.050 8.173 -0.123 RESID 70 (P): HA 5.034 5.034 4.755 0.279 RESID 70 (P): CA 62.045 62.045 61.602 0.442 RESID 70 (P): CB 33.033 33.033 31.294 1.739 RESID 71 (P): HA 4.448 4.448 4.555 -0.107 RESID 71 (P): C 177.632 177.632 176.969 0.663 RESID 71 (P): CA 62.988 62.988 62.981 0.007 RESID 71 (P): CB 32.129 32.129 32.292 -0.163 RESID 72 (L): N 121.033 121.033 127.164 -6.131 RESID 72 (L): HA 4.646 4.646 4.170 0.476 RESID 72 (L): C 177.983 177.983 177.452 0.531 RESID 72 (L): CA 54.037 54.037 55.088 -1.051 RESID 72 (L): CB 43.384 43.384 40.007 3.377 RESID 72 (L): H 7.660 7.660 8.396 -0.736 RESID 73 (T): N 112.645 112.645 117.773 -5.128 RESID 73 (T): HA 4.289 4.289 4.106 0.183 RESID 73 (T): C 174.305 174.305 174.542 -0.237 RESID 73 (T): CA 62.324 62.324 64.394 -2.070 RESID 73 (T): CB 69.019 69.019 68.972 0.047 RESID 73 (T): H 8.694 8.694 8.281 0.413 RESID 74 (S): N 114.234 114.234 117.217 -2.983 RESID 74 (S): HA 4.584 4.584 4.565 0.019 RESID 74 (S): C 172.833 172.833 173.847 -1.014 RESID 74 (S): CA 56.827 56.827 57.516 -0.689 RESID 74 (S): CB 64.678 64.678 64.315 0.363 RESID 74 (S): H 7.503 7.503 7.708 -0.205 RESID 75 (I): N 123.720 123.720 125.215 -1.495 RESID 75 (I): HA 4.079 4.079 4.326 -0.247 RESID 75 (I): C 174.819 174.819 174.910 -0.091 RESID 75 (I): CA 58.608 58.608 59.016 -0.408 RESID 75 (I): CB 37.788 37.788 37.712 0.076 RESID 75 (I): H 8.498 8.498 8.348 0.150 RESID 76 (P): HA 4.408 4.408 4.565 -0.157 RESID 76 (P): C 176.339 176.339 176.512 -0.173 RESID 76 (P): CA 63.004 63.004 62.679 0.325 RESID 76 (P): CB 32.136 32.136 32.241 -0.105 RESID 77 (K): N 121.662 121.662 124.647 -2.985 RESID 77 (K): HA 4.335 4.335 4.254 0.081 RESID 77 (K): C 177.278 177.278 177.705 -0.427 RESID 77 (K): CA 56.298 56.298 56.874 -0.576 RESID 77 (K): CB 32.777 32.777 32.517 0.261 RESID 77 (K): H 8.516 8.516 8.524 -0.008 RESID 78 (G): N 110.250 110.250 108.982 1.268 RESID 78 (G): C 172.995 172.995 174.191 -1.196 RESID 78 (G): CA 44.546 44.546 44.399 0.147 RESID 78 (G): H 8.150 8.150 7.751 0.399 RESID 79 (E): N 121.820 121.820 120.367 1.453 RESID 79 (E): HA 4.369 4.369 4.281 0.088 RESID 79 (E): C 175.847 175.847 175.822 0.025 RESID 79 (E): CA 56.977 56.977 57.186 -0.209 RESID 79 (E): CB 30.638 30.638 30.170 0.468 RESID 79 (E): H 8.342 8.342 8.392 -0.050 RESID 80 (W): N 126.690 126.690 127.030 -0.340 RESID 80 (W): HA 4.514 4.514 4.980 -0.466 RESID 80 (W): C 172.733 172.733 174.034 -1.301 RESID 80 (W): CA 59.568 59.568 56.899 2.669 RESID 80 (W): CB 30.409 30.409 31.973 -1.564 RESID 80 (W): H 9.370 9.370 8.740 0.630 RESID 81 (L): N 125.572 125.572 126.130 -0.558 RESID 81 (L): HA 5.021 5.021 4.148 0.873 RESID 81 (L): C 174.617 174.617 175.269 -0.652 RESID 81 (L): CA 51.434 51.434 52.482 -1.048 RESID 81 (L): CB 44.860 44.860 45.178 -0.318 RESID 81 (L): H 6.540 6.540 7.714 -1.174 RESID 82 (C): N 125.868 125.868 119.672 6.196 RESID 82 (C): HA 3.529 3.529 4.195 -0.666 RESID 82 (C): C 172.652 172.652 175.128 -2.476 RESID 82 (C): CA 56.562 56.562 55.082 1.480 RESID 82 (C): CB 29.544 29.544 26.572 2.973 RESID 82 (C): H 9.086 9.086 8.005 1.081 RESID 83 (P): HA 4.068 4.068 3.936 0.132 RESID 83 (P): C 178.541 178.541 178.605 -0.064 RESID 83 (P): CA 65.267 65.267 65.613 -0.346 RESID 83 (P): CB 32.209 32.209 31.720 0.489 RESID 84 (R): N 117.140 117.140 118.751 -1.611 RESID 84 (R): HA 4.197 4.197 3.941 0.256 RESID 84 (R): C 177.983 177.983 177.856 0.127 RESID 84 (R): CA 58.537 58.537 59.358 -0.821 RESID 84 (R): CB 30.815 30.815 30.057 0.758 RESID 84 (R): H 8.041 8.041 8.401 -0.360 RESID 85 (C): N 123.417 123.417 116.567 6.850 RESID 85 (C): HA 3.903 3.903 4.401 -0.498 RESID 85 (C): C 177.298 177.298 177.362 -0.064 RESID 85 (C): CA 64.168 64.168 61.167 3.001 RESID 85 (C): CB 30.038 30.038 26.429 3.609 RESID 85 (C): H 8.210 8.210 7.786 0.424 RESID 86 (V): N 118.037 118.037 120.566 -2.529 RESID 86 (V): HA 3.640 3.640 3.641 -0.001 RESID 86 (V): C 176.623 176.623 177.340 -0.717 RESID 86 (V): CA 64.508 64.508 65.983 -1.475 RESID 86 (V): CB 31.802 31.802 31.496 0.306 RESID 86 (V): H 7.951 7.951 7.602 0.349 RESID 87 (V): N 119.227 119.227 119.081 0.146 RESID 87 (V): HA 3.976 3.976 3.890 0.086 RESID 87 (V): C 176.774 176.774 177.828 -1.054 RESID 87 (V): CA 63.182 63.182 65.809 -2.627 RESID 87 (V): CB 32.210 32.210 32.219 -0.009 RESID 87 (V): H 7.255 7.255 7.521 -0.266 RESID 88 (E): N 122.469 122.469 119.227 3.242 RESID 88 (E): HA 4.199 4.199 4.164 0.035 RESID 88 (E): C 176.623 176.623 177.993 -1.370 RESID 88 (E): CA 56.950 56.950 58.285 -1.335 RESID 88 (E): CB 30.090 30.090 29.424 0.666 RESID 88 (E): H 7.986 7.986 7.920 0.066 RESID 89 (E): N 121.343 121.343 117.784 3.559 RESID 89 (E): HA 4.189 4.189 4.218 -0.029 RESID 89 (E): C 176.744 176.744 176.551 0.193 RESID 89 (E): CA 56.956 56.956 57.472 -0.516 RESID 89 (E): CB 29.912 29.912 30.436 -0.524 RESID 89 (E): H 8.168 8.168 7.738 0.430 RESID 90 (V): N 120.127 120.127 119.231 0.896 RESID 90 (V): HA 4.084 4.084 4.535 -0.451 RESID 90 (V): C 176.290 176.290 174.571 1.719 RESID 90 (V): CA 62.592 62.592 61.083 1.509 RESID 90 (V): CB 32.527 32.527 34.618 -2.091 RESID 90 (V): H 8.027 8.027 7.430 0.597 RESID 91 (S): N 118.678 118.678 121.955 -3.277 RESID 91 (S): HA 4.439 4.439 4.672 -0.233 RESID 91 (S): C 173.932 173.932 174.243 -0.311 RESID 91 (S): CA 58.189 58.189 57.977 0.212 RESID 91 (S): CB 63.706 63.706 63.765 -0.059 RESID 91 (S): H 8.222 8.222 8.539 -0.317 RESID 92 (K): N 124.547 124.547 122.073 2.474 RESID 92 (K): HA 4.607 4.607 4.120 0.487 RESID 92 (K): C 174.395 174.395 174.094 0.301 RESID 92 (K): CA 54.272 54.272 56.460 -2.188 RESID 92 (K): CB 32.646 32.646 31.416 1.230 RESID 92 (K): H 8.165 8.165 8.286 -0.121 RESID 93 (P): HA 4.419 4.419 4.277 0.142 RESID 93 (P): C 176.194 176.194 176.090 0.104 RESID 93 (P): CA 63.418 63.418 63.946 -0.528 RESID 93 (P): CB 31.896 31.896 31.777 0.119 N HA C CA CB H RESID 3 (M): -3.359 0.147 0.195 0.408 0.723 -0.133 RESID 4 (S): -6.182 -0.196 -0.093 -0.257 1.661 -0.041 RESID 5 (G): -1.028 ----- -0.232 -0.054 ----- 0.364 RESID 6 (G): -0.542 ----- 0.290 0.213 ----- 0.111 RESID 7 (S): 0.939 ----- 0.772 -1.036 -0.790 0.120 RESID 8 (P): ----- -0.191 0.023 0.318 1.981 ----- RESID 9 (L): 1.563 -0.058 0.029 -1.605 0.922 0.217 RESID 10 (A): 3.306 0.029 -0.124 0.576 0.871 0.146 RESID 11 (T): -5.007 0.014 0.707 0.004 1.729 0.122 RESID 12 (G): -1.093 ----- 0.559 1.002 ----- 0.676 RESID 13 (T): -7.635 0.275 0.147 -1.448 1.811 0.176 RESID 14 (T): -2.197 -0.179 -0.034 1.075 -0.018 0.358 RESID 15 (A): -4.060 -0.032 0.066 1.180 0.581 -0.420 RESID 16 (N): -7.102 0.048 0.798 1.027 1.439 0.114 RESID 17 (T): -5.073 0.015 -0.051 -0.779 0.935 0.126 RESID 18 (R): -6.431 -0.201 0.777 2.056 1.112 0.063 RESID 19 (G): -1.037 ----- 0.078 0.575 ----- 0.052 RESID 20 (A): -5.592 -0.055 1.373 1.047 0.447 0.382 RESID 21 (S): -3.342 -0.084 0.275 0.631 0.147 -0.045 RESID 22 (Q): -5.085 -0.089 -0.640 -0.276 0.042 -0.114 RESID 23 (K): -1.205 0.176 -1.027 -1.223 0.238 -0.246 RESID 24 (K): 4.022 -0.008 0.620 0.089 -0.188 0.635 RESID 25 (G): -1.760 ----- 0.014 -0.587 ----- -0.191 RESID 26 (G): -3.102 ----- -1.028 0.503 ----- -0.021 RESID 27 (E): -1.249 0.026 -1.164 0.602 0.087 0.658 RESID 28 (P): ----- -0.207 ----- 0.880 1.030 ----- RESID 29 (P): ----- -0.019 0.006 -0.231 -0.187 ----- RESID 30 (A): -2.611 -0.030 -0.142 0.398 -0.304 0.208 RESID 31 (L): -2.149 -0.125 -0.424 0.261 -0.902 -0.182 RESID 32 (I): -2.883 0.077 -0.034 -0.761 1.676 -0.255 RESID 33 (V): -5.510 -0.006 0.064 -0.436 1.402 0.145 RESID 34 (D): -3.209 -0.129 -0.535 0.556 -0.798 -0.050 RESID 35 (P): ----- -0.041 -0.492 -0.412 0.148 ----- RESID 36 (L): 3.493 -0.005 -0.085 0.513 0.453 0.660 RESID 37 (M): 4.066 0.311 -1.609 -2.114 0.030 0.720 RESID 38 (K): 1.815 -0.046 -1.079 0.888 1.600 0.538 RESID 39 (Y): -6.196 0.402 -2.508 -3.061 -0.281 -0.063 RESID 40 (I): 5.227 0.135 -0.305 -2.574 1.959 -0.118 RESID 41 (C): 3.758 -0.290 0.806 0.234 5.278 -0.624 RESID 42 (H): -1.509 -0.251 -0.662 -0.307 -0.944 0.274 RESID 43 (I): 1.458 0.107 0.144 -0.607 -1.063 1.096 RESID 44 (C): 0.869 0.403 -0.416 -0.750 2.546 0.021 RESID 45 (N): 1.303 0.110 -1.662 -0.514 0.658 -0.826 RESID 46 (R): -3.237 0.371 -0.904 -1.265 3.646 0.157 RESID 47 (G): 3.387 ----- -1.011 -0.266 ----- 0.784 RESID 48 (D): -3.510 0.439 -2.625 -3.901 0.447 -0.055 RESID 49 (V): -5.295 -0.406 0.960 0.466 -0.847 0.785 RESID 50 (E): -7.031 -0.272 0.346 0.528 -0.849 0.863 RESID 51 (E): 1.282 0.176 0.391 -0.221 -1.269 0.956 RESID 52 (S): 3.594 0.065 -1.061 -0.339 0.519 0.406 RESID 53 (M): -1.690 0.068 -0.842 -0.592 0.848 0.215 RESID 54 (L): 0.681 -0.025 -0.156 -0.254 1.322 0.661 RESID 55 (L): 0.406 -0.046 -0.037 -0.136 -0.121 0.002 RESID 56 (C): -2.422 -0.092 3.564 1.963 4.545 0.370 RESID 57 (D): 2.144 0.191 -0.014 2.288 1.738 1.144 RESID 58 (G): 1.160 ----- 0.022 0.611 ----- 1.586 RESID 59 (C): 1.207 0.008 1.474 1.816 3.659 0.181 RESID 60 (D): -3.857 0.273 0.666 1.006 1.294 -0.049 RESID 61 (D): 0.389 -0.119 0.780 2.200 -3.743 0.829 RESID 62 (S): -1.210 0.137 1.009 -1.476 -0.544 -0.110 RESID 63 (Y): -1.382 0.709 0.380 -0.161 1.523 0.394 RESID 64 (H): 1.331 -0.365 1.225 2.104 0.593 1.345 RESID 65 (T): -2.169 -0.415 1.559 -0.974 -2.658 0.745 RESID 66 (F): -3.374 -0.165 2.483 0.517 0.789 -1.470 RESID 67 (C): 5.483 -0.035 0.021 2.608 -0.058 -0.410 RESID 68 (L): -4.010 -0.160 -1.010 -0.243 2.676 -1.274 RESID 69 (L): -3.958 -0.179 -1.072 -1.330 3.320 -0.123 RESID 70 (P): ----- 0.279 ----- 0.442 1.739 ----- RESID 71 (P): ----- -0.107 0.663 0.007 -0.163 ----- RESID 72 (L): -6.131 0.476 0.531 -1.051 3.377 -0.736 RESID 73 (T): -5.128 0.183 -0.237 -2.070 0.047 0.413 RESID 74 (S): -2.983 0.019 -1.014 -0.689 0.363 -0.205 RESID 75 (I): -1.495 -0.247 -0.091 -0.408 0.076 0.150 RESID 76 (P): ----- -0.157 -0.173 0.325 -0.105 ----- RESID 77 (K): -2.985 0.081 -0.427 -0.576 0.261 -0.008 RESID 78 (G): 1.268 ----- -1.196 0.147 ----- 0.399 RESID 79 (E): 1.453 0.088 0.025 -0.209 0.468 -0.050 RESID 80 (W): -0.340 -0.466 -1.301 2.669 -1.564 0.630 RESID 81 (L): -0.558 0.873 -0.652 -1.048 -0.318 -1.174 RESID 82 (C): 6.196 -0.666 -2.476 1.480 2.973 1.081 RESID 83 (P): ----- 0.132 -0.064 -0.346 0.489 ----- RESID 84 (R): -1.611 0.256 0.127 -0.821 0.758 -0.360 RESID 85 (C): 6.850 -0.498 -0.064 3.001 3.609 0.424 RESID 86 (V): -2.529 -0.001 -0.717 -1.475 0.306 0.349 RESID 87 (V): 0.146 0.086 -1.054 -2.627 -0.009 -0.266 RESID 88 (E): 3.242 0.035 -1.370 -1.335 0.666 0.066 RESID 89 (E): 3.559 -0.029 0.193 -0.516 -0.524 0.430 RESID 90 (V): 0.896 -0.451 1.719 1.509 -2.091 0.597 RESID 91 (S): -3.277 -0.233 -0.311 0.212 -0.059 -0.317 RESID 92 (K): 2.474 0.487 0.301 -2.188 1.230 -0.121 RESID 93 (P): ----- 0.142 0.104 -0.528 0.119 ----- DATA CS_STAT_INFO N RMS: 3.550 ppm Count: 82 Average Difference: 1.065 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 100 Average Difference: -0.013 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 89 Average Difference: 0.089 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 92 Average Difference: 0.051 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.625 ppm Count: 83 Average Difference: -0.658 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 83 Average Difference: -0.161 +/- 0.539 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.831 -0.081 RESID 2 (H): CA 56.292 56.292 55.129 1.163 RESID 2 (H): CB 30.558 30.558 30.331 0.227 RESID 2 (H): H 8.134 8.134 8.018 0.116 RESID 3 (M): N 123.164 123.164 121.498 1.666 RESID 3 (M): HA 4.494 4.494 4.468 0.026 RESID 3 (M): C 176.078 176.078 175.904 0.174 RESID 3 (M): CA 55.504 55.504 55.592 -0.088 RESID 3 (M): CB 32.860 32.860 32.044 0.817 RESID 3 (M): H 8.419 8.419 8.342 0.077 RESID 4 (S): N 117.403 117.403 118.658 -1.255 RESID 4 (S): HA 4.439 4.439 4.607 -0.168 RESID 4 (S): C 175.011 175.011 175.049 -0.038 RESID 4 (S): CA 58.516 58.516 57.032 1.484 RESID 4 (S): CB 63.773 63.773 64.287 -0.514 RESID 4 (S): H 8.416 8.416 8.246 0.170 RESID 5 (G): N 111.174 111.174 110.008 1.166 RESID 5 (G): C 174.567 174.567 175.300 -0.733 RESID 5 (G): CA 45.185 45.185 44.784 0.401 RESID 5 (G): H 8.475 8.475 8.809 -0.334 RESID 6 (G): N 108.594 108.594 110.235 -1.641 RESID 6 (G): C 173.781 173.781 174.639 -0.858 RESID 6 (G): CA 44.983 44.983 45.426 -0.443 RESID 6 (G): H 8.274 8.274 7.940 0.334 RESID 7 (S): N 116.558 116.558 117.075 -0.517 RESID 7 (S): C 172.995 172.995 172.340 0.655 RESID 7 (S): CA 56.387 56.387 56.950 -0.563 RESID 7 (S): CB 63.508 63.508 65.659 -2.151 RESID 7 (S): H 8.220 8.220 7.995 0.225 RESID 8 (P): HA 4.454 4.454 4.661 -0.207 RESID 8 (P): C 176.864 176.864 176.348 0.516 RESID 8 (P): CA 63.349 63.349 62.442 0.907 RESID 8 (P): CB 32.010 32.010 32.216 -0.206 RESID 9 (L): N 121.497 121.497 120.375 1.122 RESID 9 (L): HA 4.304 4.304 4.342 -0.038 RESID 9 (L): C 177.237 177.237 177.501 -0.264 RESID 9 (L): CA 55.023 55.023 54.581 0.442 RESID 9 (L): CB 42.353 42.353 41.765 0.588 RESID 9 (L): H 8.196 8.196 8.216 -0.020 RESID 10 (A): N 124.964 124.964 128.696 -3.732 RESID 10 (A): HA 4.402 4.402 4.378 0.024 RESID 10 (A): C 177.812 177.812 177.207 0.605 RESID 10 (A): CA 52.408 52.408 51.821 0.587 RESID 10 (A): CB 19.238 19.238 17.897 1.341 RESID 10 (A): H 8.242 8.242 8.616 -0.374 RESID 11 (T): N 112.852 112.852 116.031 -3.179 RESID 11 (T): HA 4.341 4.341 4.310 0.031 RESID 11 (T): C 175.181 175.181 175.288 -0.107 RESID 11 (T): CA 61.870 61.870 61.892 -0.022 RESID 11 (T): CB 69.622 69.622 69.585 0.037 RESID 11 (T): H 8.081 8.081 7.881 0.200 RESID 12 (G): N 110.929 110.929 111.439 -0.510 RESID 12 (G): C 174.395 174.395 173.269 1.126 RESID 12 (G): CA 45.376 45.376 45.099 0.277 RESID 12 (G): H 8.408 8.408 8.329 0.079 RESID 13 (T): N 113.482 113.482 118.266 -4.784 RESID 13 (T): HA 4.445 4.445 4.607 -0.162 RESID 13 (T): C 174.889 174.889 173.733 1.156 RESID 13 (T): CA 61.816 61.816 62.258 -0.442 RESID 13 (T): CB 69.812 69.812 69.487 0.325 RESID 13 (T): H 8.130 8.130 8.095 0.035 RESID 14 (T): N 116.080 116.080 120.586 -4.506 RESID 14 (T): HA 4.370 4.370 4.457 -0.087 RESID 14 (T): C 174.385 174.385 173.676 0.709 RESID 14 (T): CA 61.788 61.788 61.675 0.113 RESID 14 (T): CB 69.696 69.696 70.239 -0.543 RESID 14 (T): H 8.199 8.199 8.334 -0.135 RESID 15 (A): N 126.054 126.054 126.248 -0.194 RESID 15 (A): HA 4.301 4.301 4.291 0.010 RESID 15 (A): C 177.469 177.469 177.808 -0.339 RESID 15 (A): CA 52.846 52.846 51.981 0.865 RESID 15 (A): CB 19.184 19.184 19.345 -0.161 RESID 15 (A): H 8.349 8.349 8.312 0.037 RESID 16 (N): N 117.718 117.718 121.382 -3.664 RESID 16 (N): HA 4.744 4.744 4.592 0.152 RESID 16 (N): C 175.575 175.575 175.389 0.186 RESID 16 (N): CA 53.197 53.197 53.356 -0.159 RESID 16 (N): CB 38.732 38.732 38.804 -0.072 RESID 16 (N): H 8.403 8.403 8.549 -0.146 RESID 17 (T): N 114.153 114.153 119.612 -5.459 RESID 17 (T): HA 4.312 4.312 4.382 -0.070 RESID 17 (T): C 174.799 174.799 174.533 0.266 RESID 17 (T): CA 61.973 61.973 62.201 -0.228 RESID 17 (T): CB 69.624 69.624 68.433 1.191 RESID 17 (T): H 8.081 8.081 8.404 -0.323 RESID 18 (R): N 122.990 122.990 126.833 -3.843 RESID 18 (R): HA 4.325 4.325 4.541 -0.216 RESID 18 (R): C 176.875 176.875 175.754 1.121 RESID 18 (R): CA 56.551 56.551 56.004 0.547 RESID 18 (R): CB 30.587 30.587 31.320 -0.733 RESID 18 (R): H 8.351 8.351 7.794 0.557 RESID 19 (G): N 109.993 109.993 109.600 0.393 RESID 19 (G): C 174.002 174.002 174.362 -0.360 RESID 19 (G): CA 45.314 45.314 44.343 0.971 RESID 19 (G): H 8.394 8.394 8.334 0.060 RESID 20 (A): N 123.732 123.732 125.849 -2.117 RESID 20 (A): HA 4.342 4.342 4.517 -0.175 RESID 20 (A): C 178.034 178.034 177.621 0.413 RESID 20 (A): CA 52.650 52.650 51.511 1.139 RESID 20 (A): CB 19.221 19.221 18.747 0.474 RESID 20 (A): H 8.185 8.185 8.304 -0.119 RESID 21 (S): N 114.750 114.750 119.909 -5.159 RESID 21 (S): HA 4.419 4.419 4.629 -0.210 RESID 21 (S): C 174.627 174.627 174.625 0.002 RESID 21 (S): CA 58.495 58.495 58.093 0.402 RESID 21 (S): CB 63.697 63.697 64.075 -0.378 RESID 21 (S): H 8.319 8.319 8.357 -0.038 RESID 22 (Q): N 122.092 122.092 122.445 -0.353 RESID 22 (Q): HA 4.344 4.344 4.379 -0.035 RESID 22 (Q): C 175.857 175.857 175.252 0.605 RESID 22 (Q): CA 55.775 55.775 55.916 -0.141 RESID 22 (Q): CB 29.398 29.398 28.846 0.552 RESID 22 (Q): H 8.343 8.343 8.743 -0.400 RESID 23 (K): N 122.663 122.663 119.489 3.174 RESID 23 (K): HA 4.297 4.297 3.966 0.331 RESID 23 (K): C 176.502 176.502 175.665 0.837 RESID 23 (K): CA 56.315 56.315 56.495 -0.180 RESID 23 (K): CB 33.048 33.048 32.749 0.299 RESID 23 (K): H 8.309 8.309 8.132 0.177 RESID 24 (K): N 123.434 123.434 118.772 4.662 RESID 24 (K): HA 4.326 4.326 4.091 0.235 RESID 24 (K): C 177.026 177.026 176.645 0.381 RESID 24 (K): CA 56.359 56.359 57.033 -0.674 RESID 24 (K): CB 32.993 32.993 32.207 0.786 RESID 24 (K): H 8.469 8.469 8.476 -0.007 RESID 25 (G): N 110.813 110.813 107.572 3.241 RESID 25 (G): C 174.476 174.476 175.536 -1.060 RESID 25 (G): CA 45.274 45.274 44.783 0.491 RESID 25 (G): H 8.531 8.531 8.763 -0.232 RESID 26 (G): N 108.690 108.690 108.245 0.445 RESID 26 (G): C 173.851 173.851 173.512 0.339 RESID 26 (G): CA 45.069 45.069 44.774 0.295 RESID 26 (G): H 8.279 8.279 8.698 -0.419 RESID 27 (E): N 121.707 121.707 122.162 -0.455 RESID 27 (E): HA 4.584 4.584 4.553 0.031 RESID 27 (E): C 174.204 174.204 174.711 -0.507 RESID 27 (E): CA 54.440 54.440 53.742 0.698 RESID 27 (E): CB 29.437 29.437 30.430 -0.993 RESID 27 (E): H 8.321 8.321 7.672 0.649 RESID 28 (P): HA 4.394 4.394 4.653 -0.259 RESID 28 (P): CA 62.811 62.811 61.600 1.211 RESID 28 (P): CB 32.158 32.158 31.674 0.484 RESID 29 (P): HA 4.397 4.397 4.348 0.049 RESID 29 (P): C 176.462 176.462 175.600 0.862 RESID 29 (P): CA 62.844 62.844 63.638 -0.794 RESID 29 (P): CB 31.961 31.961 29.761 2.200 RESID 30 (A): N 123.850 123.850 124.255 -0.405 RESID 30 (A): HA 4.274 4.274 4.339 -0.065 RESID 30 (A): C 177.368 177.368 176.447 0.921 RESID 30 (A): CA 52.257 52.257 52.420 -0.163 RESID 30 (A): CB 19.237 19.237 20.289 -1.052 RESID 30 (A): H 8.290 8.290 8.313 -0.023 RESID 31 (L): N 121.430 121.430 122.988 -1.558 RESID 31 (L): HA 4.333 4.333 4.461 -0.128 RESID 31 (L): C 176.804 176.804 175.988 0.816 RESID 31 (L): CA 55.015 55.015 54.608 0.407 RESID 31 (L): CB 42.444 42.444 42.092 0.352 RESID 31 (L): H 8.139 8.139 7.996 0.143 RESID 32 (I): N 123.070 123.070 128.051 -4.981 RESID 32 (I): HA 4.168 4.168 3.988 0.180 RESID 32 (I): C 175.887 175.887 176.074 -0.187 RESID 32 (I): CA 60.690 60.690 61.396 -0.706 RESID 32 (I): CB 38.477 38.477 36.562 1.915 RESID 32 (I): H 8.140 8.140 8.336 -0.196 RESID 33 (V): N 124.923 124.923 128.283 -3.360 RESID 33 (V): HA 4.087 4.087 3.996 0.091 RESID 33 (V): C 175.232 175.232 175.657 -0.425 RESID 33 (V): CA 61.851 61.851 62.273 -0.422 RESID 33 (V): CB 32.920 32.920 32.832 0.088 RESID 33 (V): H 8.198 8.198 7.767 0.431 RESID 34 (D): N 125.813 125.813 126.245 -0.432 RESID 34 (D): HA 4.860 4.860 4.493 0.367 RESID 34 (D): C 174.919 174.919 175.412 -0.493 RESID 34 (D): CA 51.926 51.926 54.768 -2.842 RESID 34 (D): CB 41.504 41.504 40.425 1.079 RESID 34 (D): H 8.336 8.336 8.486 -0.150 RESID 35 (P): HA 4.364 4.364 4.241 0.123 RESID 35 (P): C 177.091 177.091 177.434 -0.343 RESID 35 (P): CA 63.514 63.514 64.315 -0.801 RESID 35 (P): CB 32.173 32.173 32.119 0.054 RESID 36 (L): N 119.977 119.977 115.797 4.180 RESID 36 (L): HA 4.256 4.256 4.330 -0.074 RESID 36 (L): C 177.479 177.479 176.956 0.523 RESID 36 (L): CA 55.226 55.226 54.536 0.690 RESID 36 (L): CB 41.635 41.635 42.254 -0.619 RESID 36 (L): H 8.316 8.316 7.647 0.669 RESID 37 (M): N 120.231 120.231 117.797 2.434 RESID 37 (M): HA 4.326 4.326 4.088 0.238 RESID 37 (M): C 175.171 175.171 174.767 0.404 RESID 37 (M): CA 55.160 55.160 55.845 -0.685 RESID 37 (M): CB 32.514 32.514 32.197 0.317 RESID 37 (M): H 7.893 7.893 7.800 0.093 RESID 38 (K): N 122.361 122.361 122.472 -0.111 RESID 38 (K): HA 4.160 4.160 4.344 -0.184 RESID 38 (K): C 175.837 175.837 175.512 0.325 RESID 38 (K): CA 56.105 56.105 56.367 -0.263 RESID 38 (K): CB 33.214 33.214 33.183 0.031 RESID 38 (K): H 7.929 7.929 7.829 0.100 RESID 39 (Y): N 120.347 120.347 118.503 1.844 RESID 39 (Y): HA 4.570 4.570 4.240 0.330 RESID 39 (Y): C 174.325 174.325 174.702 -0.377 RESID 39 (Y): CA 57.424 57.424 58.263 -0.839 RESID 39 (Y): CB 38.609 38.609 36.137 2.472 RESID 39 (Y): H 8.020 8.020 7.840 0.180 RESID 40 (I): N 119.688 119.688 117.857 1.831 RESID 40 (I): HA 3.975 3.975 4.157 -0.182 RESID 40 (I): C 175.181 175.181 175.715 -0.534 RESID 40 (I): CA 58.580 58.580 59.780 -1.200 RESID 40 (I): CB 39.694 39.694 40.605 -0.910 RESID 40 (I): H 8.000 8.000 7.528 0.472 RESID 41 (C): N 129.049 129.049 125.046 4.003 RESID 41 (C): HA 3.972 3.972 4.148 -0.176 RESID 41 (C): C 177.197 177.197 176.280 0.917 RESID 41 (C): CA 59.057 59.057 58.891 0.166 RESID 41 (C): CB 31.374 31.374 25.450 5.924 RESID 41 (C): H 7.990 7.990 8.841 -0.851 RESID 42 (H): N 127.633 127.633 128.990 -1.357 RESID 42 (H): HA 4.132 4.132 4.332 -0.200 RESID 42 (H): C 174.385 174.385 175.186 -0.801 RESID 42 (H): CA 57.991 57.991 57.541 0.450 RESID 42 (H): CB 28.700 28.700 29.516 -0.816 RESID 42 (H): H 8.933 8.933 8.753 0.180 RESID 43 (I): N 119.482 119.482 117.702 1.780 RESID 43 (I): HA 4.165 4.165 4.139 0.026 RESID 43 (I): C 176.673 176.673 176.411 0.262 RESID 43 (I): CA 62.122 62.122 62.476 -0.354 RESID 43 (I): CB 38.334 38.334 39.704 -1.370 RESID 43 (I): H 8.944 8.944 7.834 1.110 RESID 44 (C): N 117.996 117.996 118.034 -0.038 RESID 44 (C): HA 4.884 4.884 4.591 0.293 RESID 44 (C): C 176.008 176.008 176.452 -0.444 RESID 44 (C): CA 59.001 59.001 59.580 -0.579 RESID 44 (C): CB 31.055 31.055 27.799 3.256 RESID 44 (C): H 8.221 8.221 8.328 -0.107 RESID 45 (N): N 117.410 117.410 117.517 -0.107 RESID 45 (N): HA 4.387 4.387 4.414 -0.027 RESID 45 (N): C 173.893 173.893 174.369 -0.476 RESID 45 (N): CA 55.014 55.014 55.657 -0.643 RESID 45 (N): CB 37.854 37.854 37.571 0.283 RESID 45 (N): H 8.040 8.040 8.748 -0.708 RESID 46 (R): N 117.127 117.127 120.139 -3.012 RESID 46 (R): HA 4.720 4.720 4.542 0.178 RESID 46 (R): C 176.865 176.865 176.981 -0.116 RESID 46 (R): CA 55.427 55.427 55.071 0.356 RESID 46 (R): CB 34.152 34.152 31.291 2.861 RESID 46 (R): H 8.201 8.201 7.757 0.444 RESID 47 (G): N 109.334 109.334 108.899 0.435 RESID 47 (G): C 173.670 173.670 174.626 -0.956 RESID 47 (G): CA 45.017 45.017 46.387 -1.370 RESID 47 (G): H 8.902 8.902 8.632 0.270 RESID 48 (D): N 117.908 117.908 118.620 -0.712 RESID 48 (D): HA 4.700 4.700 4.347 0.353 RESID 48 (D): C 173.871 173.871 175.792 -1.921 RESID 48 (D): CA 52.409 52.409 56.460 -4.051 RESID 48 (D): CB 40.859 40.859 40.543 0.316 RESID 48 (D): H 8.046 8.046 8.439 -0.393 RESID 49 (V): N 117.921 117.921 122.717 -4.796 RESID 49 (V): HA 3.703 3.703 4.317 -0.614 RESID 49 (V): C 177.096 177.096 176.168 0.928 RESID 49 (V): CA 62.491 62.491 61.686 0.805 RESID 49 (V): CB 29.423 29.423 32.383 -2.960 RESID 49 (V): H 8.772 8.772 8.065 0.707 RESID 50 (E): N 120.434 120.434 127.240 -6.806 RESID 50 (E): HA 3.832 3.832 4.083 -0.251 RESID 50 (E): C 178.779 178.779 177.786 0.993 RESID 50 (E): CA 59.920 59.920 58.974 0.946 RESID 50 (E): CB 29.137 29.137 29.484 -0.347 RESID 50 (E): H 9.047 9.047 9.009 0.038 RESID 51 (E): N 119.158 119.158 119.897 -0.739 RESID 51 (E): HA 4.307 4.307 4.170 0.137 RESID 51 (E): C 177.358 177.358 177.398 -0.040 RESID 51 (E): CA 58.256 58.256 58.214 0.042 RESID 51 (E): CB 28.225 28.225 29.564 -1.339 RESID 51 (E): H 9.822 9.822 8.836 0.986 RESID 52 (S): N 116.430 116.430 113.105 3.325 RESID 52 (S): HA 4.716 4.716 4.709 0.007 RESID 52 (S): C 172.309 172.309 172.871 -0.562 RESID 52 (S): CA 57.745 57.745 57.604 0.141 RESID 52 (S): CB 64.494 64.494 63.991 0.503 RESID 52 (S): H 8.291 8.291 7.790 0.501 RESID 53 (M): N 121.812 121.812 123.910 -2.098 RESID 53 (M): HA 4.577 4.577 4.409 0.168 RESID 53 (M): C 174.385 174.385 175.292 -0.907 RESID 53 (M): CA 54.784 54.784 55.599 -0.815 RESID 53 (M): CB 33.410 33.410 32.599 0.811 RESID 53 (M): H 7.648 7.648 7.255 0.393 RESID 54 (L): N 128.167 128.167 128.203 -0.036 RESID 54 (L): HA 4.248 4.248 4.341 -0.093 RESID 54 (L): C 175.111 175.111 175.449 -0.338 RESID 54 (L): CA 53.623 53.623 53.715 -0.092 RESID 54 (L): CB 43.759 43.759 42.370 1.389 RESID 54 (L): H 9.007 9.007 8.584 0.423 RESID 55 (L): N 122.173 122.173 123.179 -1.006 RESID 55 (L): HA 4.805 4.805 4.730 0.075 RESID 55 (L): C 176.260 176.260 175.783 0.477 RESID 55 (L): CA 53.247 53.247 53.521 -0.274 RESID 55 (L): CB 43.273 43.273 43.743 -0.470 RESID 55 (L): H 8.139 8.139 8.148 -0.009 RESID 56 (C): N 126.541 126.541 128.680 -2.139 RESID 56 (C): HA 4.726 4.726 4.707 0.019 RESID 56 (C): C 177.671 177.671 176.390 1.281 RESID 56 (C): CA 60.220 60.220 58.576 1.644 RESID 56 (C): CB 31.083 31.083 27.084 3.999 RESID 56 (C): H 8.996 8.996 8.708 0.288 RESID 57 (D): N 130.338 130.338 129.286 1.052 RESID 57 (D): HA 4.667 4.667 4.412 0.255 RESID 57 (D): C 176.159 176.159 177.425 -1.266 RESID 57 (D): CA 57.457 57.457 57.182 0.275 RESID 57 (D): CB 42.201 42.201 40.978 1.223 RESID 57 (D): H 9.373 9.373 8.508 0.865 RESID 58 (G): N 114.137 114.137 105.883 8.254 RESID 58 (G): C 174.801 174.801 173.278 1.523 RESID 58 (G): CA 45.982 45.982 44.710 1.272 RESID 58 (G): H 10.023 10.023 8.416 1.607 RESID 59 (C): N 120.775 120.775 117.484 3.291 RESID 59 (C): HA 4.891 4.891 4.598 0.293 RESID 59 (C): C 175.564 175.564 172.584 2.980 RESID 59 (C): CA 58.741 58.741 58.295 0.446 RESID 59 (C): CB 33.079 33.079 30.555 2.524 RESID 59 (C): H 8.132 8.132 7.330 0.802 RESID 60 (D): N 119.232 119.232 120.286 -1.054 RESID 60 (D): HA 4.689 4.689 4.658 0.031 RESID 60 (D): C 174.738 174.738 176.032 -1.294 RESID 60 (D): CA 56.465 56.465 54.839 1.626 RESID 60 (D): CB 41.041 41.041 41.405 -0.364 RESID 60 (D): H 8.085 8.085 8.529 -0.444 RESID 61 (D): N 121.704 121.704 120.397 1.307 RESID 61 (D): HA 4.849 4.849 4.453 0.396 RESID 61 (D): C 175.454 175.454 175.188 0.266 RESID 61 (D): CA 55.493 55.493 55.773 -0.280 RESID 61 (D): CB 42.194 42.194 41.702 0.492 RESID 61 (D): H 8.703 8.703 7.988 0.715 RESID 62 (S): N 113.381 113.381 115.091 -1.710 RESID 62 (S): HA 5.703 5.703 5.312 0.391 RESID 62 (S): C 173.821 173.821 172.883 0.938 RESID 62 (S): CA 56.165 56.165 57.067 -0.902 RESID 62 (S): CB 65.275 65.275 66.348 -1.073 RESID 62 (S): H 8.313 8.313 7.994 0.319 RESID 63 (Y): N 120.467 120.467 119.389 1.078 RESID 63 (Y): HA 5.351 5.351 4.604 0.747 RESID 63 (Y): C 175.393 175.393 174.710 0.683 RESID 63 (Y): CA 56.687 56.687 56.961 -0.274 RESID 63 (Y): CB 44.326 44.326 42.852 1.474 RESID 63 (Y): H 8.815 8.815 8.505 0.310 RESID 64 (H): N 121.957 121.957 119.932 2.025 RESID 64 (H): HA 4.850 4.850 5.082 -0.232 RESID 64 (H): C 178.559 178.559 177.214 1.345 RESID 64 (H): CA 57.490 57.490 54.794 2.696 RESID 64 (H): CB 31.036 31.036 30.850 0.186 RESID 64 (H): H 9.276 9.276 8.110 1.166 RESID 65 (T): N 113.100 113.100 114.671 -1.571 RESID 65 (T): HA 3.603 3.603 3.922 -0.319 RESID 65 (T): C 176.824 176.824 175.019 1.805 RESID 65 (T): CA 64.805 64.805 65.857 -1.052 RESID 65 (T): CB 66.441 66.441 68.959 -2.518 RESID 65 (T): H 8.832 8.832 7.779 1.053 RESID 66 (F): N 111.288 111.288 114.284 -2.996 RESID 66 (F): HA 4.725 4.725 4.923 -0.198 RESID 66 (F): C 176.846 176.846 174.597 2.249 RESID 66 (F): CA 56.215 56.215 55.873 0.342 RESID 66 (F): CB 37.430 37.430 36.584 0.846 RESID 66 (F): H 6.541 6.541 7.488 -0.947 RESID 67 (C): N 123.228 123.228 117.718 5.510 RESID 67 (C): HA 4.493 4.493 4.565 -0.072 RESID 67 (C): C 174.627 174.627 175.418 -0.791 RESID 67 (C): CA 62.136 62.136 59.266 2.870 RESID 67 (C): CB 30.603 30.603 29.851 0.752 RESID 67 (C): H 7.384 7.384 7.618 -0.234 RESID 68 (L): N 119.645 119.645 121.148 -1.503 RESID 68 (L): HA 4.127 4.127 4.200 -0.073 RESID 68 (L): C 174.738 174.738 175.543 -0.805 RESID 68 (L): CA 55.011 55.011 55.650 -0.639 RESID 68 (L): CB 44.123 44.123 42.477 1.647 RESID 68 (L): H 6.514 6.514 7.896 -1.382 RESID 69 (L): N 119.803 119.803 122.207 -2.404 RESID 69 (L): HA 4.683 4.683 4.691 -0.008 RESID 69 (L): C 174.879 174.879 175.766 -0.887 RESID 69 (L): CA 51.217 51.217 53.015 -1.798 RESID 69 (L): CB 44.335 44.335 41.982 2.353 RESID 69 (L): H 8.050 8.050 8.086 -0.036 RESID 70 (P): HA 5.034 5.034 4.853 0.181 RESID 70 (P): CA 62.045 62.045 61.203 0.842 RESID 70 (P): CB 33.033 33.033 31.930 1.103 RESID 71 (P): HA 4.448 4.448 4.630 -0.182 RESID 71 (P): C 177.632 177.632 176.679 0.953 RESID 71 (P): CA 62.988 62.988 62.639 0.349 RESID 71 (P): CB 32.129 32.129 32.621 -0.492 RESID 72 (L): N 121.033 121.033 126.803 -5.770 RESID 72 (L): HA 4.646 4.646 4.217 0.429 RESID 72 (L): C 177.983 177.983 177.218 0.765 RESID 72 (L): CA 54.037 54.037 55.255 -1.218 RESID 72 (L): CB 43.384 43.384 40.818 2.566 RESID 72 (L): H 7.660 7.660 8.333 -0.673 RESID 73 (T): N 112.645 112.645 115.751 -3.106 RESID 73 (T): HA 4.289 4.289 4.415 -0.126 RESID 73 (T): C 174.305 174.305 174.632 -0.327 RESID 73 (T): CA 62.324 62.324 62.677 -0.353 RESID 73 (T): CB 69.019 69.019 68.776 0.243 RESID 73 (T): H 8.694 8.694 8.491 0.203 RESID 74 (S): N 114.234 114.234 115.969 -1.735 RESID 74 (S): HA 4.584 4.584 4.669 -0.085 RESID 74 (S): C 172.833 172.833 173.052 -0.219 RESID 74 (S): CA 56.827 56.827 57.442 -0.615 RESID 74 (S): CB 64.678 64.678 65.712 -1.034 RESID 74 (S): H 7.503 7.503 7.533 -0.030 RESID 75 (I): N 123.720 123.720 123.983 -0.263 RESID 75 (I): HA 4.079 4.079 4.228 -0.149 RESID 75 (I): C 174.819 174.819 174.808 0.011 RESID 75 (I): CA 58.608 58.608 57.899 0.709 RESID 75 (I): CB 37.788 37.788 37.222 0.566 RESID 75 (I): H 8.498 8.498 8.395 0.103 RESID 76 (P): HA 4.408 4.408 4.456 -0.048 RESID 76 (P): C 176.339 176.339 176.082 0.257 RESID 76 (P): CA 63.004 63.004 62.767 0.237 RESID 76 (P): CB 32.136 32.136 31.522 0.614 RESID 77 (K): N 121.662 121.662 124.870 -3.208 RESID 77 (K): HA 4.335 4.335 4.447 -0.112 RESID 77 (K): C 177.278 177.278 176.773 0.505 RESID 77 (K): CA 56.298 56.298 56.371 -0.073 RESID 77 (K): CB 32.777 32.777 32.618 0.159 RESID 77 (K): H 8.516 8.516 8.599 -0.083 RESID 78 (G): N 110.250 110.250 113.671 -3.421 RESID 78 (G): C 172.995 172.995 172.993 0.002 RESID 78 (G): CA 44.546 44.546 44.757 -0.211 RESID 78 (G): H 8.150 8.150 8.339 -0.189 RESID 79 (E): N 121.820 121.820 122.163 -0.343 RESID 79 (E): HA 4.369 4.369 4.593 -0.224 RESID 79 (E): C 175.847 175.847 175.262 0.585 RESID 79 (E): CA 56.977 56.977 56.150 0.827 RESID 79 (E): CB 30.638 30.638 30.290 0.348 RESID 79 (E): H 8.342 8.342 8.420 -0.078 RESID 80 (W): N 126.690 126.690 127.135 -0.445 RESID 80 (W): HA 4.514 4.514 4.969 -0.455 RESID 80 (W): C 172.733 172.733 174.197 -1.464 RESID 80 (W): CA 59.568 59.568 56.853 2.715 RESID 80 (W): CB 30.409 30.409 31.064 -0.655 RESID 80 (W): H 9.370 9.370 8.734 0.636 RESID 81 (L): N 125.572 125.572 126.713 -1.141 RESID 81 (L): HA 5.021 5.021 4.179 0.842 RESID 81 (L): C 174.617 174.617 175.196 -0.579 RESID 81 (L): CA 51.434 51.434 52.833 -1.399 RESID 81 (L): CB 44.860 44.860 44.217 0.643 RESID 81 (L): H 6.540 6.540 7.849 -1.309 RESID 82 (C): N 125.868 125.868 119.856 6.012 RESID 82 (C): HA 3.529 3.529 4.075 -0.546 RESID 82 (C): C 172.652 172.652 175.166 -2.514 RESID 82 (C): CA 56.562 56.562 55.543 1.019 RESID 82 (C): CB 29.544 29.544 26.577 2.967 RESID 82 (C): H 9.086 9.086 7.973 1.113 RESID 83 (P): HA 4.068 4.068 3.995 0.073 RESID 83 (P): C 178.541 178.541 178.631 -0.090 RESID 83 (P): CA 65.267 65.267 65.553 -0.286 RESID 83 (P): CB 32.209 32.209 31.724 0.485 RESID 84 (R): N 117.140 117.140 118.261 -1.121 RESID 84 (R): HA 4.197 4.197 4.160 0.037 RESID 84 (R): C 177.983 177.983 178.042 -0.059 RESID 84 (R): CA 58.537 58.537 58.930 -0.393 RESID 84 (R): CB 30.815 30.815 30.190 0.625 RESID 84 (R): H 8.041 8.041 8.500 -0.459 RESID 85 (C): N 123.417 123.417 117.477 5.940 RESID 85 (C): HA 3.903 3.903 4.207 -0.304 RESID 85 (C): C 177.298 177.298 177.148 0.150 RESID 85 (C): CA 64.168 64.168 62.017 2.151 RESID 85 (C): CB 30.038 30.038 25.957 4.081 RESID 85 (C): H 8.210 8.210 7.556 0.654 RESID 86 (V): N 118.037 118.037 120.879 -2.842 RESID 86 (V): HA 3.640 3.640 3.570 0.070 RESID 86 (V): C 176.623 176.623 177.720 -1.097 RESID 86 (V): CA 64.508 64.508 66.672 -2.164 RESID 86 (V): CB 31.802 31.802 31.301 0.501 RESID 86 (V): H 7.951 7.951 7.341 0.610 RESID 87 (V): N 119.227 119.227 117.577 1.650 RESID 87 (V): HA 3.976 3.976 3.696 0.280 RESID 87 (V): C 176.774 176.774 177.557 -0.783 RESID 87 (V): CA 63.182 63.182 65.169 -1.987 RESID 87 (V): CB 32.210 32.210 31.610 0.600 RESID 87 (V): H 7.255 7.255 7.139 0.116 RESID 88 (E): N 122.469 122.469 118.253 4.216 RESID 88 (E): HA 4.199 4.199 4.187 0.012 RESID 88 (E): C 176.623 176.623 176.398 0.225 RESID 88 (E): CA 56.950 56.950 57.200 -0.250 RESID 88 (E): CB 30.090 30.090 30.362 -0.272 RESID 88 (E): H 7.986 7.986 7.659 0.328 RESID 89 (E): N 121.343 121.343 116.830 4.513 RESID 89 (E): HA 4.189 4.189 3.958 0.231 RESID 89 (E): C 176.744 176.744 176.120 0.624 RESID 89 (E): CA 56.956 56.956 57.343 -0.387 RESID 89 (E): CB 29.912 29.912 28.429 1.483 RESID 89 (E): H 8.168 8.168 7.774 0.394 RESID 90 (V): N 120.127 120.127 121.925 -1.798 RESID 90 (V): HA 4.084 4.084 4.223 -0.139 RESID 90 (V): C 176.290 176.290 176.176 0.114 RESID 90 (V): CA 62.592 62.592 62.106 0.486 RESID 90 (V): CB 32.527 32.527 29.930 2.597 RESID 90 (V): H 8.027 8.027 8.421 -0.394 RESID 91 (S): N 118.678 118.678 124.211 -5.533 RESID 91 (S): HA 4.439 4.439 4.445 -0.006 RESID 91 (S): C 173.932 173.932 173.298 0.634 RESID 91 (S): CA 58.189 58.189 59.228 -1.039 RESID 91 (S): CB 63.706 63.706 62.658 1.048 RESID 91 (S): H 8.222 8.222 8.699 -0.477 RESID 92 (K): N 124.547 124.547 124.316 0.231 RESID 92 (K): HA 4.607 4.607 4.610 -0.003 RESID 92 (K): C 174.395 174.395 173.869 0.526 RESID 92 (K): CA 54.272 54.272 54.604 -0.332 RESID 92 (K): CB 32.646 32.646 34.382 -1.736 RESID 92 (K): H 8.165 8.165 7.719 0.446 RESID 93 (P): HA 4.419 4.419 4.632 -0.213 RESID 93 (P): C 176.194 176.194 176.121 0.073 RESID 93 (P): CA 63.418 63.418 63.032 0.386 RESID 93 (P): CB 31.896 31.896 30.494 1.402 N HA C CA CB H RESID 3 (M): 1.666 0.026 0.174 -0.088 0.817 0.077 RESID 4 (S): -1.255 -0.168 -0.038 1.484 -0.514 0.170 RESID 5 (G): 1.166 ----- -0.733 0.401 ----- -0.334 RESID 6 (G): -1.641 ----- -0.858 -0.443 ----- 0.334 RESID 7 (S): -0.517 ----- 0.655 -0.563 -2.151 0.225 RESID 8 (P): ----- -0.207 0.516 0.907 -0.206 ----- RESID 9 (L): 1.122 -0.038 -0.264 0.442 0.588 -0.020 RESID 10 (A): -3.732 0.024 0.605 0.587 1.341 -0.374 RESID 11 (T): -3.179 0.031 -0.107 -0.022 0.037 0.200 RESID 12 (G): -0.510 ----- 1.126 0.277 ----- 0.079 RESID 13 (T): -4.784 -0.162 1.156 -0.442 0.325 0.035 RESID 14 (T): -4.506 -0.087 0.709 0.113 -0.543 -0.135 RESID 15 (A): -0.194 0.010 -0.339 0.865 -0.161 0.037 RESID 16 (N): -3.664 0.152 0.186 -0.159 -0.072 -0.146 RESID 17 (T): -5.459 -0.070 0.266 -0.228 1.191 -0.323 RESID 18 (R): -3.843 -0.216 1.121 0.547 -0.733 0.557 RESID 19 (G): 0.393 ----- -0.360 0.971 ----- 0.060 RESID 20 (A): -2.117 -0.175 0.413 1.139 0.474 -0.119 RESID 21 (S): -5.159 -0.210 0.002 0.402 -0.378 -0.038 RESID 22 (Q): -0.353 -0.035 0.605 -0.141 0.552 -0.400 RESID 23 (K): 3.174 0.331 0.837 -0.180 0.299 0.177 RESID 24 (K): 4.662 0.235 0.381 -0.674 0.786 -0.007 RESID 25 (G): 3.241 ----- -1.060 0.491 ----- -0.232 RESID 26 (G): 0.445 ----- 0.339 0.295 ----- -0.419 RESID 27 (E): -0.455 0.031 -0.507 0.698 -0.993 0.649 RESID 28 (P): ----- -0.259 ----- 1.211 0.484 ----- RESID 29 (P): ----- 0.049 0.862 -0.794 2.200 ----- RESID 30 (A): -0.405 -0.065 0.921 -0.163 -1.052 -0.023 RESID 31 (L): -1.558 -0.128 0.816 0.407 0.352 0.143 RESID 32 (I): -4.981 0.180 -0.187 -0.706 1.915 -0.196 RESID 33 (V): -3.360 0.091 -0.425 -0.422 0.088 0.431 RESID 34 (D): -0.432 0.367 -0.493 -2.842 1.079 -0.150 RESID 35 (P): ----- 0.123 -0.343 -0.801 0.054 ----- RESID 36 (L): 4.180 -0.074 0.523 0.690 -0.619 0.669 RESID 37 (M): 2.434 0.238 0.404 -0.685 0.317 0.093 RESID 38 (K): -0.111 -0.184 0.325 -0.263 0.031 0.100 RESID 39 (Y): 1.844 0.330 -0.377 -0.839 2.472 0.180 RESID 40 (I): 1.831 -0.182 -0.534 -1.200 -0.910 0.472 RESID 41 (C): 4.003 -0.176 0.917 0.166 5.924 -0.851 RESID 42 (H): -1.357 -0.200 -0.801 0.450 -0.816 0.180 RESID 43 (I): 1.780 0.026 0.262 -0.354 -1.370 1.110 RESID 44 (C): -0.038 0.293 -0.444 -0.579 3.256 -0.107 RESID 45 (N): -0.107 -0.027 -0.476 -0.643 0.283 -0.708 RESID 46 (R): -3.012 0.178 -0.116 0.356 2.861 0.444 RESID 47 (G): 0.435 ----- -0.956 -1.370 ----- 0.270 RESID 48 (D): -0.712 0.353 -1.921 -4.051 0.316 -0.393 RESID 49 (V): -4.796 -0.614 0.928 0.805 -2.960 0.707 RESID 50 (E): -6.806 -0.251 0.993 0.946 -0.347 0.038 RESID 51 (E): -0.739 0.137 -0.040 0.042 -1.339 0.986 RESID 52 (S): 3.325 0.007 -0.562 0.141 0.503 0.501 RESID 53 (M): -2.098 0.168 -0.907 -0.815 0.811 0.393 RESID 54 (L): -0.036 -0.093 -0.338 -0.092 1.389 0.423 RESID 55 (L): -1.006 0.075 0.477 -0.274 -0.470 -0.009 RESID 56 (C): -2.139 0.019 1.281 1.644 3.999 0.288 RESID 57 (D): 1.052 0.255 -1.266 0.275 1.223 0.865 RESID 58 (G): 8.254 ----- 1.523 1.272 ----- 1.607 RESID 59 (C): 3.291 0.293 2.980 0.446 2.524 0.802 RESID 60 (D): -1.054 0.031 -1.294 1.626 -0.364 -0.444 RESID 61 (D): 1.307 0.396 0.266 -0.280 0.492 0.715 RESID 62 (S): -1.710 0.391 0.938 -0.902 -1.073 0.319 RESID 63 (Y): 1.078 0.747 0.683 -0.274 1.474 0.310 RESID 64 (H): 2.025 -0.232 1.345 2.696 0.186 1.166 RESID 65 (T): -1.571 -0.319 1.805 -1.052 -2.518 1.053 RESID 66 (F): -2.996 -0.198 2.249 0.342 0.846 -0.947 RESID 67 (C): 5.510 -0.072 -0.791 2.870 0.752 -0.234 RESID 68 (L): -1.503 -0.073 -0.805 -0.639 1.647 -1.382 RESID 69 (L): -2.404 -0.008 -0.887 -1.798 2.353 -0.036 RESID 70 (P): ----- 0.181 ----- 0.842 1.103 ----- RESID 71 (P): ----- -0.182 0.953 0.349 -0.492 ----- RESID 72 (L): -5.770 0.429 0.765 -1.218 2.566 -0.673 RESID 73 (T): -3.106 -0.126 -0.327 -0.353 0.243 0.203 RESID 74 (S): -1.735 -0.085 -0.219 -0.615 -1.034 -0.030 RESID 75 (I): -0.263 -0.149 0.011 0.709 0.566 0.103 RESID 76 (P): ----- -0.048 0.257 0.237 0.614 ----- RESID 77 (K): -3.208 -0.112 0.505 -0.073 0.159 -0.083 RESID 78 (G): -3.421 ----- 0.002 -0.211 ----- -0.189 RESID 79 (E): -0.343 -0.224 0.585 0.827 0.348 -0.078 RESID 80 (W): -0.445 -0.455 -1.464 2.715 -0.655 0.636 RESID 81 (L): -1.141 0.842 -0.579 -1.399 0.643 -1.309 RESID 82 (C): 6.012 -0.546 -2.514 1.019 2.967 1.113 RESID 83 (P): ----- 0.073 -0.090 -0.286 0.485 ----- RESID 84 (R): -1.121 0.037 -0.059 -0.393 0.625 -0.459 RESID 85 (C): 5.940 -0.304 0.150 2.151 4.081 0.654 RESID 86 (V): -2.842 0.070 -1.097 -2.164 0.501 0.610 RESID 87 (V): 1.650 0.280 -0.783 -1.987 0.600 0.116 RESID 88 (E): 4.216 0.012 0.225 -0.250 -0.272 0.328 RESID 89 (E): 4.513 0.231 0.624 -0.387 1.483 0.394 RESID 90 (V): -1.798 -0.139 0.114 0.486 2.597 -0.394 RESID 91 (S): -5.533 -0.006 0.634 -1.039 1.048 -0.477 RESID 92 (K): 0.231 -0.003 0.526 -0.332 -1.736 0.446 RESID 93 (P): ----- -0.213 0.073 0.386 1.402 ----- DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 82 Average Difference: 0.442 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 100 Average Difference: -0.015 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 89 Average Difference: -0.108 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 92 Average Difference: -0.015 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 83 Average Difference: -0.539 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 83 Average Difference: -0.119 +/- 0.526 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 5.008 -0.258 RESID 2 (H): CA 56.292 56.292 55.798 0.494 RESID 2 (H): CB 30.558 30.558 30.624 -0.066 RESID 2 (H): H 8.134 8.134 8.486 -0.352 RESID 3 (M): N 123.164 123.164 122.769 0.395 RESID 3 (M): HA 4.494 4.494 4.649 -0.155 RESID 3 (M): C 176.078 176.078 176.846 -0.768 RESID 3 (M): CA 55.504 55.504 55.393 0.111 RESID 3 (M): CB 32.860 32.860 33.313 -0.453 RESID 3 (M): H 8.419 8.419 8.483 -0.064 RESID 4 (S): N 117.403 117.403 116.661 0.742 RESID 4 (S): HA 4.439 4.439 4.250 0.189 RESID 4 (S): C 175.011 175.011 175.242 -0.231 RESID 4 (S): CA 58.516 58.516 59.685 -1.169 RESID 4 (S): CB 63.773 63.773 62.474 1.299 RESID 4 (S): H 8.416 8.416 8.484 -0.068 RESID 5 (G): N 111.174 111.174 115.560 -4.386 RESID 5 (G): C 174.567 174.567 174.118 0.449 RESID 5 (G): CA 45.185 45.185 44.649 0.536 RESID 5 (G): H 8.475 8.475 8.500 -0.025 RESID 6 (G): N 108.594 108.594 110.162 -1.568 RESID 6 (G): C 173.781 173.781 173.652 0.129 RESID 6 (G): CA 44.983 44.983 45.654 -0.671 RESID 6 (G): H 8.274 8.274 7.760 0.514 RESID 7 (S): N 116.558 116.558 118.526 -1.968 RESID 7 (S): C 172.995 172.995 172.487 0.508 RESID 7 (S): CA 56.387 56.387 56.053 0.334 RESID 7 (S): CB 63.508 63.508 65.590 -2.082 RESID 7 (S): H 8.220 8.220 8.174 0.046 RESID 8 (P): HA 4.454 4.454 4.538 -0.084 RESID 8 (P): C 176.864 176.864 176.404 0.460 RESID 8 (P): CA 63.349 63.349 62.876 0.473 RESID 8 (P): CB 32.010 32.010 32.201 -0.191 RESID 9 (L): N 121.497 121.497 125.219 -3.722 RESID 9 (L): HA 4.304 4.304 4.278 0.026 RESID 9 (L): C 177.237 177.237 177.189 0.048 RESID 9 (L): CA 55.023 55.023 54.617 0.406 RESID 9 (L): CB 42.353 42.353 40.547 1.806 RESID 9 (L): H 8.196 8.196 8.512 -0.316 RESID 10 (A): N 124.964 124.964 129.847 -4.883 RESID 10 (A): HA 4.402 4.402 4.410 -0.008 RESID 10 (A): C 177.812 177.812 177.577 0.235 RESID 10 (A): CA 52.408 52.408 51.811 0.597 RESID 10 (A): CB 19.238 19.238 18.180 1.058 RESID 10 (A): H 8.242 8.242 8.425 -0.183 RESID 11 (T): N 112.852 112.852 116.638 -3.786 RESID 11 (T): HA 4.341 4.341 4.359 -0.018 RESID 11 (T): C 175.181 175.181 174.801 0.380 RESID 11 (T): CA 61.870 61.870 61.665 0.205 RESID 11 (T): CB 69.622 69.622 67.992 1.630 RESID 11 (T): H 8.081 8.081 7.907 0.174 RESID 12 (G): N 110.929 110.929 113.325 -2.396 RESID 12 (G): C 174.395 174.395 173.589 0.806 RESID 12 (G): CA 45.376 45.376 45.126 0.250 RESID 12 (G): H 8.408 8.408 8.000 0.408 RESID 13 (T): N 113.482 113.482 114.371 -0.889 RESID 13 (T): HA 4.445 4.445 4.643 -0.198 RESID 13 (T): C 174.889 174.889 174.091 0.798 RESID 13 (T): CA 61.816 61.816 61.596 0.220 RESID 13 (T): CB 69.812 69.812 70.321 -0.509 RESID 13 (T): H 8.130 8.130 8.121 0.009 RESID 14 (T): N 116.080 116.080 114.745 1.335 RESID 14 (T): HA 4.370 4.370 4.875 -0.505 RESID 14 (T): C 174.385 174.385 172.506 1.879 RESID 14 (T): CA 61.788 61.788 60.663 1.125 RESID 14 (T): CB 69.696 69.696 69.926 -0.230 RESID 14 (T): H 8.199 8.199 8.691 -0.492 RESID 15 (A): N 126.054 126.054 125.698 0.356 RESID 15 (A): HA 4.301 4.301 4.377 -0.076 RESID 15 (A): C 177.469 177.469 175.867 1.602 RESID 15 (A): CA 52.846 52.846 51.820 1.026 RESID 15 (A): CB 19.184 19.184 19.655 -0.471 RESID 15 (A): H 8.349 8.349 8.495 -0.146 RESID 16 (N): N 117.718 117.718 123.391 -5.673 RESID 16 (N): HA 4.744 4.744 4.714 0.030 RESID 16 (N): C 175.575 175.575 175.012 0.563 RESID 16 (N): CA 53.197 53.197 52.976 0.221 RESID 16 (N): CB 38.732 38.732 38.466 0.266 RESID 16 (N): H 8.403 8.403 8.555 -0.152 RESID 17 (T): N 114.153 114.153 118.182 -4.029 RESID 17 (T): HA 4.312 4.312 4.409 -0.097 RESID 17 (T): C 174.799 174.799 174.440 0.359 RESID 17 (T): CA 61.973 61.973 61.506 0.467 RESID 17 (T): CB 69.624 69.624 68.768 0.856 RESID 17 (T): H 8.081 8.081 8.043 0.038 RESID 18 (R): N 122.990 122.990 126.945 -3.955 RESID 18 (R): HA 4.325 4.325 4.539 -0.214 RESID 18 (R): C 176.875 176.875 175.918 0.957 RESID 18 (R): CA 56.551 56.551 55.858 0.693 RESID 18 (R): CB 30.587 30.587 29.928 0.659 RESID 18 (R): H 8.351 8.351 8.317 0.034 RESID 19 (G): N 109.993 109.993 113.359 -3.366 RESID 19 (G): C 174.002 174.002 174.433 -0.431 RESID 19 (G): CA 45.314 45.314 45.688 -0.374 RESID 19 (G): H 8.394 8.394 8.664 -0.270 RESID 20 (A): N 123.732 123.732 123.480 0.252 RESID 20 (A): HA 4.342 4.342 4.276 0.066 RESID 20 (A): C 178.034 178.034 178.195 -0.161 RESID 20 (A): CA 52.650 52.650 53.203 -0.553 RESID 20 (A): CB 19.221 19.221 19.065 0.156 RESID 20 (A): H 8.185 8.185 8.348 -0.163 RESID 21 (S): N 114.750 114.750 113.895 0.855 RESID 21 (S): HA 4.419 4.419 4.261 0.158 RESID 21 (S): C 174.627 174.627 175.040 -0.413 RESID 21 (S): CA 58.495 58.495 59.392 -0.897 RESID 21 (S): CB 63.697 63.697 62.878 0.819 RESID 21 (S): H 8.319 8.319 7.966 0.353 RESID 22 (Q): N 122.092 122.092 122.946 -0.854 RESID 22 (Q): HA 4.344 4.344 4.216 0.128 RESID 22 (Q): C 175.857 175.857 175.543 0.314 RESID 22 (Q): CA 55.775 55.775 56.235 -0.460 RESID 22 (Q): CB 29.398 29.398 28.620 0.778 RESID 22 (Q): H 8.343 8.343 7.755 0.588 RESID 23 (K): N 122.663 122.663 124.257 -1.594 RESID 23 (K): HA 4.297 4.297 4.488 -0.191 RESID 23 (K): C 176.502 176.502 176.228 0.274 RESID 23 (K): CA 56.315 56.315 55.974 0.341 RESID 23 (K): CB 33.048 33.048 32.456 0.592 RESID 23 (K): H 8.309 8.309 8.143 0.166 RESID 24 (K): N 123.434 123.434 120.954 2.480 RESID 24 (K): HA 4.326 4.326 4.303 0.023 RESID 24 (K): C 177.026 177.026 176.658 0.368 RESID 24 (K): CA 56.359 56.359 57.114 -0.755 RESID 24 (K): CB 32.993 32.993 32.660 0.333 RESID 24 (K): H 8.469 8.469 7.792 0.677 RESID 25 (G): N 110.813 110.813 111.520 -0.707 RESID 25 (G): C 174.476 174.476 174.062 0.414 RESID 25 (G): CA 45.274 45.274 44.555 0.719 RESID 25 (G): H 8.531 8.531 8.752 -0.221 RESID 26 (G): N 108.690 108.690 108.657 0.033 RESID 26 (G): C 173.851 173.851 174.325 -0.474 RESID 26 (G): CA 45.069 45.069 44.767 0.301 RESID 26 (G): H 8.279 8.279 8.292 -0.013 RESID 27 (E): N 121.707 121.707 122.220 -0.513 RESID 27 (E): HA 4.584 4.584 4.517 0.067 RESID 27 (E): C 174.204 174.204 174.954 -0.750 RESID 27 (E): CA 54.440 54.440 55.091 -0.651 RESID 27 (E): CB 29.437 29.437 30.720 -1.283 RESID 27 (E): H 8.321 8.321 8.580 -0.259 RESID 28 (P): HA 4.394 4.394 4.570 -0.176 RESID 28 (P): CA 62.811 62.811 61.660 1.151 RESID 28 (P): CB 32.158 32.158 31.330 0.828 RESID 29 (P): HA 4.397 4.397 4.386 0.011 RESID 29 (P): C 176.462 176.462 175.990 0.472 RESID 29 (P): CA 62.844 62.844 62.839 0.005 RESID 29 (P): CB 31.961 31.961 30.860 1.101 RESID 30 (A): N 123.850 123.850 128.302 -4.452 RESID 30 (A): HA 4.274 4.274 4.374 -0.100 RESID 30 (A): C 177.368 177.368 176.422 0.946 RESID 30 (A): CA 52.257 52.257 52.468 -0.211 RESID 30 (A): CB 19.237 19.237 19.382 -0.145 RESID 30 (A): H 8.290 8.290 8.214 0.076 RESID 31 (L): N 121.430 121.430 121.983 -0.553 RESID 31 (L): HA 4.333 4.333 4.953 -0.620 RESID 31 (L): C 176.804 176.804 175.563 1.241 RESID 31 (L): CA 55.015 55.015 54.008 1.007 RESID 31 (L): CB 42.444 42.444 43.138 -0.694 RESID 31 (L): H 8.139 8.139 8.239 -0.100 RESID 32 (I): N 123.070 123.070 118.566 4.504 RESID 32 (I): HA 4.168 4.168 4.573 -0.405 RESID 32 (I): C 175.887 175.887 174.368 1.519 RESID 32 (I): CA 60.690 60.690 60.390 0.300 RESID 32 (I): CB 38.477 38.477 39.748 -1.270 RESID 32 (I): H 8.140 8.140 8.246 -0.106 RESID 33 (V): N 124.923 124.923 123.556 1.367 RESID 33 (V): HA 4.087 4.087 4.287 -0.200 RESID 33 (V): C 175.232 175.232 174.955 0.277 RESID 33 (V): CA 61.851 61.851 62.478 -0.627 RESID 33 (V): CB 32.920 32.920 32.794 0.126 RESID 33 (V): H 8.198 8.198 8.420 -0.222 RESID 34 (D): N 125.813 125.813 127.769 -1.956 RESID 34 (D): HA 4.860 4.860 4.902 -0.042 RESID 34 (D): C 174.919 174.919 175.382 -0.463 RESID 34 (D): CA 51.926 51.926 52.021 -0.095 RESID 34 (D): CB 41.504 41.504 42.472 -0.968 RESID 34 (D): H 8.336 8.336 8.461 -0.125 RESID 35 (P): HA 4.364 4.364 4.425 -0.061 RESID 35 (P): C 177.091 177.091 177.218 -0.127 RESID 35 (P): CA 63.514 63.514 63.037 0.477 RESID 35 (P): CB 32.173 32.173 32.558 -0.385 RESID 36 (L): N 119.977 119.977 115.888 4.089 RESID 36 (L): HA 4.256 4.256 3.825 0.431 RESID 36 (L): C 177.479 177.479 176.818 0.661 RESID 36 (L): CA 55.226 55.226 57.028 -1.802 RESID 36 (L): CB 41.635 41.635 40.735 0.900 RESID 36 (L): H 8.316 8.316 7.801 0.515 RESID 37 (M): N 120.231 120.231 116.992 3.239 RESID 37 (M): HA 4.326 4.326 4.245 0.081 RESID 37 (M): C 175.171 175.171 175.855 -0.684 RESID 37 (M): CA 55.160 55.160 56.523 -1.363 RESID 37 (M): CB 32.514 32.514 33.035 -0.521 RESID 37 (M): H 7.893 7.893 7.850 0.043 RESID 38 (K): N 122.361 122.361 118.789 3.572 RESID 38 (K): HA 4.160 4.160 3.903 0.257 RESID 38 (K): C 175.837 175.837 174.908 0.929 RESID 38 (K): CA 56.105 56.105 56.418 -0.313 RESID 38 (K): CB 33.214 33.214 31.146 2.068 RESID 38 (K): H 7.929 7.929 7.442 0.487 RESID 39 (Y): N 120.347 120.347 122.487 -2.140 RESID 39 (Y): HA 4.570 4.570 4.442 0.128 RESID 39 (Y): C 174.325 174.325 175.891 -1.566 RESID 39 (Y): CA 57.424 57.424 57.542 -0.118 RESID 39 (Y): CB 38.609 38.609 37.495 1.114 RESID 39 (Y): H 8.020 8.020 8.447 -0.427 RESID 40 (I): N 119.688 119.688 122.657 -2.969 RESID 40 (I): HA 3.975 3.975 4.313 -0.338 RESID 40 (I): C 175.181 175.181 175.595 -0.414 RESID 40 (I): CA 58.580 58.580 60.190 -1.610 RESID 40 (I): CB 39.694 39.694 38.027 1.667 RESID 40 (I): H 8.000 8.000 7.714 0.286 RESID 41 (C): N 129.049 129.049 127.989 1.060 RESID 41 (C): HA 3.972 3.972 4.164 -0.192 RESID 41 (C): C 177.197 177.197 175.987 1.210 RESID 41 (C): CA 59.057 59.057 59.193 -0.136 RESID 41 (C): CB 31.374 31.374 27.062 4.312 RESID 41 (C): H 7.990 7.990 8.885 -0.895 RESID 42 (H): N 127.633 127.633 128.728 -1.095 RESID 42 (H): HA 4.132 4.132 4.367 -0.235 RESID 42 (H): C 174.385 174.385 175.361 -0.976 RESID 42 (H): CA 57.991 57.991 57.517 0.474 RESID 42 (H): CB 28.700 28.700 29.828 -1.128 RESID 42 (H): H 8.933 8.933 8.883 0.050 RESID 43 (I): N 119.482 119.482 118.688 0.794 RESID 43 (I): HA 4.165 4.165 3.973 0.192 RESID 43 (I): C 176.673 176.673 176.662 0.011 RESID 43 (I): CA 62.122 62.122 63.104 -0.982 RESID 43 (I): CB 38.334 38.334 38.998 -0.664 RESID 43 (I): H 8.944 8.944 7.762 1.182 RESID 44 (C): N 117.996 117.996 116.880 1.116 RESID 44 (C): HA 4.884 4.884 4.503 0.381 RESID 44 (C): C 176.008 176.008 175.221 0.787 RESID 44 (C): CA 59.001 59.001 59.116 -0.115 RESID 44 (C): CB 31.055 31.055 28.317 2.738 RESID 44 (C): H 8.221 8.221 7.944 0.277 RESID 45 (N): N 117.410 117.410 115.058 2.352 RESID 45 (N): HA 4.387 4.387 4.348 0.039 RESID 45 (N): C 173.893 173.893 174.902 -1.009 RESID 45 (N): CA 55.014 55.014 54.929 0.085 RESID 45 (N): CB 37.854 37.854 37.842 0.012 RESID 45 (N): H 8.040 8.040 8.494 -0.454 RESID 46 (R): N 117.127 117.127 118.922 -1.795 RESID 46 (R): HA 4.720 4.720 4.547 0.173 RESID 46 (R): C 176.865 176.865 176.546 0.319 RESID 46 (R): CA 55.427 55.427 55.929 -0.502 RESID 46 (R): CB 34.152 34.152 31.099 3.054 RESID 46 (R): H 8.201 8.201 7.744 0.457 RESID 47 (G): N 109.334 109.334 107.522 1.812 RESID 47 (G): C 173.670 173.670 175.100 -1.430 RESID 47 (G): CA 45.017 45.017 45.096 -0.079 RESID 47 (G): H 8.902 8.902 8.596 0.306 RESID 48 (D): N 117.908 117.908 121.374 -3.466 RESID 48 (D): HA 4.700 4.700 4.378 0.322 RESID 48 (D): C 173.871 173.871 177.058 -3.187 RESID 48 (D): CA 52.409 52.409 57.153 -4.744 RESID 48 (D): CB 40.859 40.859 41.150 -0.291 RESID 48 (D): H 8.046 8.046 8.797 -0.751 RESID 49 (V): N 117.921 117.921 119.764 -1.843 RESID 49 (V): HA 3.703 3.703 4.264 -0.561 RESID 49 (V): C 177.096 177.096 175.877 1.219 RESID 49 (V): CA 62.491 62.491 61.920 0.571 RESID 49 (V): CB 29.423 29.423 31.421 -1.998 RESID 49 (V): H 8.772 8.772 7.548 1.224 RESID 50 (E): N 120.434 120.434 125.955 -5.521 RESID 50 (E): HA 3.832 3.832 4.149 -0.317 RESID 50 (E): C 178.779 178.779 178.080 0.699 RESID 50 (E): CA 59.920 59.920 59.190 0.730 RESID 50 (E): CB 29.137 29.137 29.924 -0.787 RESID 50 (E): H 9.047 9.047 8.786 0.261 RESID 51 (E): N 119.158 119.158 118.898 0.260 RESID 51 (E): HA 4.307 4.307 4.090 0.217 RESID 51 (E): C 177.358 177.358 176.833 0.525 RESID 51 (E): CA 58.256 58.256 58.330 -0.074 RESID 51 (E): CB 28.225 28.225 29.478 -1.253 RESID 51 (E): H 9.822 9.822 8.758 1.064 RESID 52 (S): N 116.430 116.430 112.988 3.442 RESID 52 (S): HA 4.716 4.716 4.651 0.065 RESID 52 (S): C 172.309 172.309 173.269 -0.960 RESID 52 (S): CA 57.745 57.745 57.883 -0.138 RESID 52 (S): CB 64.494 64.494 63.601 0.893 RESID 52 (S): H 8.291 8.291 7.573 0.718 RESID 53 (M): N 121.812 121.812 123.117 -1.305 RESID 53 (M): HA 4.577 4.577 4.462 0.115 RESID 53 (M): C 174.385 174.385 175.482 -1.097 RESID 53 (M): CA 54.784 54.784 54.771 0.013 RESID 53 (M): CB 33.410 33.410 32.951 0.459 RESID 53 (M): H 7.648 7.648 7.117 0.531 RESID 54 (L): N 128.167 128.167 129.002 -0.835 RESID 54 (L): HA 4.248 4.248 4.472 -0.224 RESID 54 (L): C 175.111 175.111 175.577 -0.466 RESID 54 (L): CA 53.623 53.623 53.886 -0.263 RESID 54 (L): CB 43.759 43.759 42.042 1.717 RESID 54 (L): H 9.007 9.007 8.860 0.147 RESID 55 (L): N 122.173 122.173 126.390 -4.217 RESID 55 (L): HA 4.805 4.805 4.983 -0.178 RESID 55 (L): C 176.260 176.260 175.995 0.265 RESID 55 (L): CA 53.247 53.247 53.276 -0.029 RESID 55 (L): CB 43.273 43.273 42.989 0.284 RESID 55 (L): H 8.139 8.139 8.504 -0.365 RESID 56 (C): N 126.541 126.541 129.222 -2.681 RESID 56 (C): HA 4.726 4.726 4.779 -0.053 RESID 56 (C): C 177.671 177.671 175.913 1.758 RESID 56 (C): CA 60.220 60.220 58.581 1.639 RESID 56 (C): CB 31.083 31.083 26.491 4.592 RESID 56 (C): H 8.996 8.996 9.003 -0.007 RESID 57 (D): N 130.338 130.338 129.581 0.757 RESID 57 (D): HA 4.667 4.667 4.505 0.162 RESID 57 (D): C 176.159 176.159 176.954 -0.795 RESID 57 (D): CA 57.457 57.457 56.506 0.951 RESID 57 (D): CB 42.201 42.201 41.048 1.153 RESID 57 (D): H 9.373 9.373 8.191 1.182 RESID 58 (G): N 114.137 114.137 106.026 8.111 RESID 58 (G): C 174.801 174.801 173.955 0.846 RESID 58 (G): CA 45.982 45.982 44.797 1.185 RESID 58 (G): H 10.023 10.023 8.229 1.794 RESID 59 (C): N 120.775 120.775 116.545 4.230 RESID 59 (C): HA 4.891 4.891 4.720 0.171 RESID 59 (C): C 175.564 175.564 173.472 2.092 RESID 59 (C): CA 58.741 58.741 59.527 -0.786 RESID 59 (C): CB 33.079 33.079 29.649 3.429 RESID 59 (C): H 8.132 8.132 7.701 0.431 RESID 60 (D): N 119.232 119.232 118.042 1.190 RESID 60 (D): HA 4.689 4.689 4.484 0.205 RESID 60 (D): C 174.738 174.738 174.239 0.499 RESID 60 (D): CA 56.465 56.465 55.310 1.155 RESID 60 (D): CB 41.041 41.041 40.906 0.135 RESID 60 (D): H 8.085 8.085 8.702 -0.617 RESID 61 (D): N 121.704 121.704 120.810 0.894 RESID 61 (D): HA 4.849 4.849 4.580 0.269 RESID 61 (D): C 175.454 175.454 175.557 -0.103 RESID 61 (D): CA 55.493 55.493 55.019 0.474 RESID 61 (D): CB 42.194 42.194 41.919 0.275 RESID 61 (D): H 8.703 8.703 8.240 0.463 RESID 62 (S): N 113.381 113.381 119.290 -5.909 RESID 62 (S): HA 5.703 5.703 4.956 0.747 RESID 62 (S): C 173.821 173.821 173.515 0.306 RESID 62 (S): CA 56.165 56.165 59.013 -2.848 RESID 62 (S): CB 65.275 65.275 64.170 1.105 RESID 62 (S): H 8.313 8.313 8.685 -0.372 RESID 63 (Y): N 120.467 120.467 122.601 -2.134 RESID 63 (Y): HA 5.351 5.351 4.643 0.708 RESID 63 (Y): C 175.393 175.393 174.623 0.770 RESID 63 (Y): CA 56.687 56.687 57.045 -0.358 RESID 63 (Y): CB 44.326 44.326 42.367 1.959 RESID 63 (Y): H 8.815 8.815 8.955 -0.140 RESID 64 (H): N 121.957 121.957 122.562 -0.605 RESID 64 (H): HA 4.850 4.850 4.442 0.408 RESID 64 (H): C 178.559 178.559 176.794 1.765 RESID 64 (H): CA 57.490 57.490 56.079 1.411 RESID 64 (H): CB 31.036 31.036 30.722 0.314 RESID 64 (H): H 9.276 9.276 8.006 1.270 RESID 65 (T): N 113.100 113.100 117.385 -4.285 RESID 65 (T): HA 3.603 3.603 3.698 -0.095 RESID 65 (T): C 176.824 176.824 175.854 0.970 RESID 65 (T): CA 64.805 64.805 65.915 -1.109 RESID 65 (T): CB 66.441 66.441 68.709 -2.268 RESID 65 (T): H 8.832 8.832 7.821 1.011 RESID 66 (F): N 111.288 111.288 114.812 -3.524 RESID 66 (F): HA 4.725 4.725 4.753 -0.029 RESID 66 (F): C 176.846 176.846 175.509 1.337 RESID 66 (F): CA 56.215 56.215 57.450 -1.235 RESID 66 (F): CB 37.430 37.430 37.295 0.135 RESID 66 (F): H 6.541 6.541 7.360 -0.819 RESID 67 (C): N 123.228 123.228 117.652 5.576 RESID 67 (C): HA 4.493 4.493 4.642 -0.149 RESID 67 (C): C 174.627 174.627 175.301 -0.674 RESID 67 (C): CA 62.136 62.136 59.221 2.915 RESID 67 (C): CB 30.603 30.603 27.548 3.055 RESID 67 (C): H 7.384 7.384 7.423 -0.039 RESID 68 (L): N 119.645 119.645 120.640 -0.995 RESID 68 (L): HA 4.127 4.127 4.388 -0.261 RESID 68 (L): C 174.738 174.738 175.749 -1.011 RESID 68 (L): CA 55.011 55.011 55.359 -0.348 RESID 68 (L): CB 44.123 44.123 42.719 1.404 RESID 68 (L): H 6.514 6.514 7.518 -1.004 RESID 69 (L): N 119.803 119.803 121.309 -1.506 RESID 69 (L): HA 4.683 4.683 4.797 -0.114 RESID 69 (L): C 174.879 174.879 175.467 -0.588 RESID 69 (L): CA 51.217 51.217 52.509 -1.292 RESID 69 (L): CB 44.335 44.335 43.383 0.952 RESID 69 (L): H 8.050 8.050 8.161 -0.111 RESID 70 (P): HA 5.034 5.034 4.828 0.206 RESID 70 (P): CA 62.045 62.045 61.185 0.860 RESID 70 (P): CB 33.033 33.033 31.491 1.542 RESID 71 (P): HA 4.448 4.448 4.564 -0.116 RESID 71 (P): C 177.632 177.632 176.753 0.879 RESID 71 (P): CA 62.988 62.988 62.785 0.203 RESID 71 (P): CB 32.129 32.129 32.431 -0.302 RESID 72 (L): N 121.033 121.033 126.043 -5.010 RESID 72 (L): HA 4.646 4.646 4.286 0.360 RESID 72 (L): C 177.983 177.983 177.194 0.789 RESID 72 (L): CA 54.037 54.037 54.902 -0.865 RESID 72 (L): CB 43.384 43.384 40.474 2.910 RESID 72 (L): H 7.660 7.660 8.155 -0.494 RESID 73 (T): N 112.645 112.645 119.033 -6.388 RESID 73 (T): HA 4.289 4.289 4.126 0.163 RESID 73 (T): C 174.305 174.305 174.600 -0.295 RESID 73 (T): CA 62.324 62.324 64.378 -2.054 RESID 73 (T): CB 69.019 69.019 69.297 -0.278 RESID 73 (T): H 8.694 8.694 8.198 0.496 RESID 74 (S): N 114.234 114.234 115.813 -1.579 RESID 74 (S): HA 4.584 4.584 4.590 -0.006 RESID 74 (S): C 172.833 172.833 173.335 -0.502 RESID 74 (S): CA 56.827 56.827 57.351 -0.524 RESID 74 (S): CB 64.678 64.678 65.010 -0.332 RESID 74 (S): H 7.503 7.503 7.905 -0.402 RESID 75 (I): N 123.720 123.720 126.745 -3.025 RESID 75 (I): HA 4.079 4.079 4.212 -0.133 RESID 75 (I): C 174.819 174.819 174.593 0.226 RESID 75 (I): CA 58.608 58.608 59.336 -0.728 RESID 75 (I): CB 37.788 37.788 37.639 0.149 RESID 75 (I): H 8.498 8.498 8.225 0.273 RESID 76 (P): HA 4.408 4.408 4.505 -0.097 RESID 76 (P): C 176.339 176.339 176.171 0.168 RESID 76 (P): CA 63.004 63.004 62.611 0.393 RESID 76 (P): CB 32.136 32.136 32.150 -0.014 RESID 77 (K): N 121.662 121.662 123.664 -2.002 RESID 77 (K): HA 4.335 4.335 4.103 0.232 RESID 77 (K): C 177.278 177.278 177.743 -0.465 RESID 77 (K): CA 56.298 56.298 56.937 -0.639 RESID 77 (K): CB 32.777 32.777 30.743 2.034 RESID 77 (K): H 8.516 8.516 8.465 0.051 RESID 78 (G): N 110.250 110.250 115.858 -5.608 RESID 78 (G): C 172.995 172.995 174.256 -1.261 RESID 78 (G): CA 44.546 44.546 45.361 -0.815 RESID 78 (G): H 8.150 8.150 8.448 -0.298 RESID 79 (E): N 121.820 121.820 123.790 -1.970 RESID 79 (E): HA 4.369 4.369 4.560 -0.191 RESID 79 (E): C 175.847 175.847 175.317 0.530 RESID 79 (E): CA 56.977 56.977 55.866 1.111 RESID 79 (E): CB 30.638 30.638 30.938 -0.300 RESID 79 (E): H 8.342 8.342 8.082 0.260 RESID 80 (W): N 126.690 126.690 127.451 -0.761 RESID 80 (W): HA 4.514 4.514 4.914 -0.400 RESID 80 (W): C 172.733 172.733 173.947 -1.214 RESID 80 (W): CA 59.568 59.568 56.104 3.464 RESID 80 (W): CB 30.409 30.409 32.343 -1.934 RESID 80 (W): H 9.370 9.370 8.494 0.876 RESID 81 (L): N 125.572 125.572 124.164 1.408 RESID 81 (L): HA 5.021 5.021 4.202 0.819 RESID 81 (L): C 174.617 174.617 174.670 -0.053 RESID 81 (L): CA 51.434 51.434 52.945 -1.511 RESID 81 (L): CB 44.860 44.860 43.713 1.147 RESID 81 (L): H 6.540 6.540 7.646 -1.106 RESID 82 (C): N 125.868 125.868 120.292 5.576 RESID 82 (C): HA 3.529 3.529 3.661 -0.132 RESID 82 (C): C 172.652 172.652 175.142 -2.490 RESID 82 (C): CA 56.562 56.562 55.666 0.896 RESID 82 (C): CB 29.544 29.544 26.517 3.027 RESID 82 (C): H 9.086 9.086 8.033 1.053 RESID 83 (P): HA 4.068 4.068 4.007 0.061 RESID 83 (P): C 178.541 178.541 178.344 0.197 RESID 83 (P): CA 65.267 65.267 65.684 -0.417 RESID 83 (P): CB 32.209 32.209 31.573 0.636 RESID 84 (R): N 117.140 117.140 115.839 1.301 RESID 84 (R): HA 4.197 4.197 4.126 0.071 RESID 84 (R): C 177.983 177.983 177.727 0.256 RESID 84 (R): CA 58.537 58.537 58.855 -0.318 RESID 84 (R): CB 30.815 30.815 29.236 1.579 RESID 84 (R): H 8.041 8.041 8.459 -0.418 RESID 85 (C): N 123.417 123.417 116.857 6.560 RESID 85 (C): HA 3.903 3.903 4.259 -0.356 RESID 85 (C): C 177.298 177.298 176.448 0.850 RESID 85 (C): CA 64.168 64.168 61.132 3.036 RESID 85 (C): CB 30.038 30.038 26.233 3.805 RESID 85 (C): H 8.210 8.210 7.603 0.607 RESID 86 (V): N 118.037 118.037 119.925 -1.888 RESID 86 (V): HA 3.640 3.640 3.837 -0.197 RESID 86 (V): C 176.623 176.623 177.402 -0.779 RESID 86 (V): CA 64.508 64.508 64.983 -0.475 RESID 86 (V): CB 31.802 31.802 31.814 -0.012 RESID 86 (V): H 7.951 7.951 7.805 0.146 RESID 87 (V): N 119.227 119.227 116.468 2.759 RESID 87 (V): HA 3.976 3.976 3.833 0.143 RESID 87 (V): C 176.774 176.774 176.686 0.088 RESID 87 (V): CA 63.182 63.182 63.084 0.098 RESID 87 (V): CB 32.210 32.210 31.362 0.848 RESID 87 (V): H 7.255 7.255 7.972 -0.717 RESID 88 (E): N 122.469 122.469 118.870 3.599 RESID 88 (E): HA 4.199 4.199 3.898 0.301 RESID 88 (E): C 176.623 176.623 176.488 0.135 RESID 88 (E): CA 56.950 56.950 59.197 -2.247 RESID 88 (E): CB 30.090 30.090 28.735 1.355 RESID 88 (E): H 7.986 7.986 8.448 -0.462 RESID 89 (E): N 121.343 121.343 118.992 2.351 RESID 89 (E): HA 4.189 4.189 4.482 -0.293 RESID 89 (E): C 176.744 176.744 175.858 0.886 RESID 89 (E): CA 56.956 56.956 56.498 0.458 RESID 89 (E): CB 29.912 29.912 30.706 -0.794 RESID 89 (E): H 8.168 8.168 8.152 0.016 RESID 90 (V): N 120.127 120.127 119.515 0.612 RESID 90 (V): HA 4.084 4.084 4.408 -0.324 RESID 90 (V): C 176.290 176.290 174.868 1.422 RESID 90 (V): CA 62.592 62.592 60.906 1.686 RESID 90 (V): CB 32.527 32.527 29.814 2.713 RESID 90 (V): H 8.027 8.027 8.022 0.005 RESID 91 (S): N 118.678 118.678 122.082 -3.404 RESID 91 (S): HA 4.439 4.439 4.469 -0.030 RESID 91 (S): C 173.932 173.932 174.286 -0.354 RESID 91 (S): CA 58.189 58.189 58.938 -0.749 RESID 91 (S): CB 63.706 63.706 62.705 1.001 RESID 91 (S): H 8.222 8.222 7.891 0.331 RESID 92 (K): N 124.547 124.547 127.490 -2.943 RESID 92 (K): HA 4.607 4.607 4.678 -0.071 RESID 92 (K): C 174.395 174.395 175.574 -1.179 RESID 92 (K): CA 54.272 54.272 53.407 0.865 RESID 92 (K): CB 32.646 32.646 31.141 1.505 RESID 92 (K): H 8.165 8.165 7.820 0.345 RESID 93 (P): HA 4.419 4.419 4.421 -0.002 RESID 93 (P): C 176.194 176.194 176.555 -0.361 RESID 93 (P): CA 63.418 63.418 63.871 -0.453 RESID 93 (P): CB 31.896 31.896 32.368 -0.472 N HA C CA CB H RESID 3 (M): 0.395 -0.155 -0.768 0.111 -0.453 -0.064 RESID 4 (S): 0.742 0.189 -0.231 -1.169 1.299 -0.068 RESID 5 (G): -4.386 ----- 0.449 0.536 ----- -0.025 RESID 6 (G): -1.568 ----- 0.129 -0.671 ----- 0.514 RESID 7 (S): -1.968 ----- 0.508 0.334 -2.082 0.046 RESID 8 (P): ----- -0.084 0.460 0.473 -0.191 ----- RESID 9 (L): -3.722 0.026 0.048 0.406 1.806 -0.316 RESID 10 (A): -4.883 -0.008 0.235 0.597 1.058 -0.183 RESID 11 (T): -3.786 -0.018 0.380 0.205 1.630 0.174 RESID 12 (G): -2.396 ----- 0.806 0.250 ----- 0.408 RESID 13 (T): -0.889 -0.198 0.798 0.220 -0.509 0.009 RESID 14 (T): 1.335 -0.505 1.879 1.125 -0.230 -0.492 RESID 15 (A): 0.356 -0.076 1.602 1.026 -0.471 -0.146 RESID 16 (N): -5.673 0.030 0.563 0.221 0.266 -0.152 RESID 17 (T): -4.029 -0.097 0.359 0.467 0.856 0.038 RESID 18 (R): -3.955 -0.214 0.957 0.693 0.659 0.034 RESID 19 (G): -3.366 ----- -0.431 -0.374 ----- -0.270 RESID 20 (A): 0.252 0.066 -0.161 -0.553 0.156 -0.163 RESID 21 (S): 0.855 0.158 -0.413 -0.897 0.819 0.353 RESID 22 (Q): -0.854 0.128 0.314 -0.460 0.778 0.588 RESID 23 (K): -1.594 -0.191 0.274 0.341 0.592 0.166 RESID 24 (K): 2.480 0.023 0.368 -0.755 0.333 0.677 RESID 25 (G): -0.707 ----- 0.414 0.719 ----- -0.221 RESID 26 (G): 0.033 ----- -0.474 0.301 ----- -0.013 RESID 27 (E): -0.513 0.067 -0.750 -0.651 -1.283 -0.259 RESID 28 (P): ----- -0.176 ----- 1.151 0.828 ----- RESID 29 (P): ----- 0.011 0.472 0.005 1.101 ----- RESID 30 (A): -4.452 -0.100 0.946 -0.211 -0.145 0.076 RESID 31 (L): -0.553 -0.620 1.241 1.007 -0.694 -0.100 RESID 32 (I): 4.504 -0.405 1.519 0.300 -1.270 -0.106 RESID 33 (V): 1.367 -0.200 0.277 -0.627 0.126 -0.222 RESID 34 (D): -1.956 -0.042 -0.463 -0.095 -0.968 -0.125 RESID 35 (P): ----- -0.061 -0.127 0.477 -0.385 ----- RESID 36 (L): 4.089 0.431 0.661 -1.802 0.900 0.515 RESID 37 (M): 3.239 0.081 -0.684 -1.363 -0.521 0.043 RESID 38 (K): 3.572 0.257 0.929 -0.313 2.068 0.487 RESID 39 (Y): -2.140 0.128 -1.566 -0.118 1.114 -0.427 RESID 40 (I): -2.969 -0.338 -0.414 -1.610 1.667 0.286 RESID 41 (C): 1.060 -0.192 1.210 -0.136 4.312 -0.895 RESID 42 (H): -1.095 -0.235 -0.976 0.474 -1.128 0.050 RESID 43 (I): 0.794 0.192 0.011 -0.982 -0.664 1.182 RESID 44 (C): 1.116 0.381 0.787 -0.115 2.738 0.277 RESID 45 (N): 2.352 0.039 -1.009 0.085 0.012 -0.454 RESID 46 (R): -1.795 0.173 0.319 -0.502 3.054 0.457 RESID 47 (G): 1.812 ----- -1.430 -0.079 ----- 0.306 RESID 48 (D): -3.466 0.322 -3.187 -4.744 -0.291 -0.751 RESID 49 (V): -1.843 -0.561 1.219 0.571 -1.998 1.224 RESID 50 (E): -5.521 -0.317 0.699 0.730 -0.787 0.261 RESID 51 (E): 0.260 0.217 0.525 -0.074 -1.253 1.064 RESID 52 (S): 3.442 0.065 -0.960 -0.138 0.893 0.718 RESID 53 (M): -1.305 0.115 -1.097 0.013 0.459 0.531 RESID 54 (L): -0.835 -0.224 -0.466 -0.263 1.717 0.147 RESID 55 (L): -4.217 -0.178 0.265 -0.029 0.284 -0.365 RESID 56 (C): -2.681 -0.053 1.758 1.639 4.592 -0.007 RESID 57 (D): 0.757 0.162 -0.795 0.951 1.153 1.182 RESID 58 (G): 8.111 ----- 0.846 1.185 ----- 1.794 RESID 59 (C): 4.230 0.171 2.092 -0.786 3.429 0.431 RESID 60 (D): 1.190 0.205 0.499 1.155 0.135 -0.617 RESID 61 (D): 0.894 0.269 -0.103 0.474 0.275 0.463 RESID 62 (S): -5.909 0.747 0.306 -2.848 1.105 -0.372 RESID 63 (Y): -2.134 0.708 0.770 -0.358 1.959 -0.140 RESID 64 (H): -0.605 0.408 1.765 1.411 0.314 1.270 RESID 65 (T): -4.285 -0.095 0.970 -1.109 -2.268 1.011 RESID 66 (F): -3.524 -0.029 1.337 -1.235 0.135 -0.819 RESID 67 (C): 5.576 -0.149 -0.674 2.915 3.055 -0.039 RESID 68 (L): -0.995 -0.261 -1.011 -0.348 1.404 -1.004 RESID 69 (L): -1.506 -0.114 -0.588 -1.292 0.952 -0.111 RESID 70 (P): ----- 0.206 ----- 0.860 1.542 ----- RESID 71 (P): ----- -0.116 0.879 0.203 -0.302 ----- RESID 72 (L): -5.010 0.360 0.789 -0.865 2.910 -0.494 RESID 73 (T): -6.388 0.163 -0.295 -2.054 -0.278 0.496 RESID 74 (S): -1.579 -0.006 -0.502 -0.524 -0.332 -0.402 RESID 75 (I): -3.025 -0.133 0.226 -0.728 0.149 0.273 RESID 76 (P): ----- -0.097 0.168 0.393 -0.014 ----- RESID 77 (K): -2.002 0.232 -0.465 -0.639 2.034 0.051 RESID 78 (G): -5.608 ----- -1.261 -0.815 ----- -0.298 RESID 79 (E): -1.970 -0.191 0.530 1.111 -0.300 0.260 RESID 80 (W): -0.761 -0.400 -1.214 3.464 -1.934 0.876 RESID 81 (L): 1.408 0.819 -0.053 -1.511 1.147 -1.106 RESID 82 (C): 5.576 -0.132 -2.490 0.896 3.027 1.053 RESID 83 (P): ----- 0.061 0.197 -0.417 0.636 ----- RESID 84 (R): 1.301 0.071 0.256 -0.318 1.579 -0.418 RESID 85 (C): 6.560 -0.356 0.850 3.036 3.805 0.607 RESID 86 (V): -1.888 -0.197 -0.779 -0.475 -0.012 0.146 RESID 87 (V): 2.759 0.143 0.088 0.098 0.848 -0.717 RESID 88 (E): 3.599 0.301 0.135 -2.247 1.355 -0.462 RESID 89 (E): 2.351 -0.293 0.886 0.458 -0.794 0.016 RESID 90 (V): 0.612 -0.324 1.422 1.686 2.713 0.005 RESID 91 (S): -3.404 -0.030 -0.354 -0.749 1.001 0.331 RESID 92 (K): -2.943 -0.071 -1.179 0.865 1.505 0.345 RESID 93 (P): ----- -0.002 -0.361 -0.453 -0.472 ----- DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 82 Average Difference: 0.655 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 100 Average Difference: 0.004 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 89 Average Difference: -0.120 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 92 Average Difference: 0.026 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 83 Average Difference: -0.629 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 83 Average Difference: -0.097 +/- 0.548 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.916 -0.166 RESID 2 (H): CA 56.292 56.292 56.132 0.160 RESID 2 (H): CB 30.558 30.558 32.241 -1.683 RESID 2 (H): H 8.134 8.134 7.959 0.175 RESID 3 (M): N 123.164 123.164 122.150 1.014 RESID 3 (M): HA 4.494 4.494 4.501 -0.007 RESID 3 (M): C 176.078 176.078 175.773 0.305 RESID 3 (M): CA 55.504 55.504 55.053 0.451 RESID 3 (M): CB 32.860 32.860 31.412 1.448 RESID 3 (M): H 8.419 8.419 7.830 0.589 RESID 4 (S): N 117.403 117.403 119.712 -2.309 RESID 4 (S): HA 4.439 4.439 4.496 -0.057 RESID 4 (S): C 175.011 175.011 174.830 0.181 RESID 4 (S): CA 58.516 58.516 59.472 -0.957 RESID 4 (S): CB 63.773 63.773 62.790 0.983 RESID 4 (S): H 8.416 8.416 8.277 0.139 RESID 5 (G): N 111.174 111.174 112.891 -1.717 RESID 5 (G): C 174.567 174.567 173.730 0.837 RESID 5 (G): CA 45.185 45.185 45.027 0.158 RESID 5 (G): H 8.475 8.475 8.162 0.313 RESID 6 (G): N 108.594 108.594 109.964 -1.370 RESID 6 (G): C 173.781 173.781 173.971 -0.190 RESID 6 (G): CA 44.983 44.983 45.793 -0.810 RESID 6 (G): H 8.274 8.274 8.029 0.245 RESID 7 (S): N 116.558 116.558 118.597 -2.039 RESID 7 (S): C 172.995 172.995 172.390 0.605 RESID 7 (S): CA 56.387 56.387 57.218 -0.831 RESID 7 (S): CB 63.508 63.508 64.951 -1.443 RESID 7 (S): H 8.220 8.220 8.110 0.110 RESID 8 (P): HA 4.454 4.454 5.001 -0.547 RESID 8 (P): C 176.864 176.864 175.504 1.360 RESID 8 (P): CA 63.349 63.349 62.624 0.725 RESID 8 (P): CB 32.010 32.010 32.282 -0.272 RESID 9 (L): N 121.497 121.497 117.918 3.579 RESID 9 (L): HA 4.304 4.304 4.722 -0.418 RESID 9 (L): C 177.237 177.237 175.145 2.092 RESID 9 (L): CA 55.023 55.023 54.619 0.404 RESID 9 (L): CB 42.353 42.353 43.413 -1.060 RESID 9 (L): H 8.196 8.196 8.042 0.154 RESID 10 (A): N 124.964 124.964 124.144 0.820 RESID 10 (A): HA 4.402 4.402 4.475 -0.073 RESID 10 (A): C 177.812 177.812 176.293 1.519 RESID 10 (A): CA 52.408 52.408 52.242 0.166 RESID 10 (A): CB 19.238 19.238 19.371 -0.133 RESID 10 (A): H 8.242 8.242 8.593 -0.351 RESID 11 (T): N 112.852 112.852 116.391 -3.539 RESID 11 (T): HA 4.341 4.341 4.486 -0.145 RESID 11 (T): C 175.181 175.181 174.153 1.028 RESID 11 (T): CA 61.870 61.870 62.778 -0.908 RESID 11 (T): CB 69.622 69.622 69.497 0.125 RESID 11 (T): H 8.081 8.081 8.112 -0.031 RESID 12 (G): N 110.929 110.929 113.728 -2.799 RESID 12 (G): C 174.395 174.395 174.016 0.379 RESID 12 (G): CA 45.376 45.376 44.998 0.378 RESID 12 (G): H 8.408 8.408 8.114 0.294 RESID 13 (T): N 113.482 113.482 114.724 -1.242 RESID 13 (T): HA 4.445 4.445 4.675 -0.230 RESID 13 (T): C 174.889 174.889 173.758 1.131 RESID 13 (T): CA 61.816 61.816 62.050 -0.234 RESID 13 (T): CB 69.812 69.812 70.043 -0.231 RESID 13 (T): H 8.130 8.130 7.734 0.396 RESID 14 (T): N 116.080 116.080 118.055 -1.975 RESID 14 (T): HA 4.370 4.370 4.435 -0.065 RESID 14 (T): C 174.385 174.385 172.811 1.574 RESID 14 (T): CA 61.788 61.788 63.026 -1.238 RESID 14 (T): CB 69.696 69.696 69.305 0.391 RESID 14 (T): H 8.199 8.199 8.233 -0.034 RESID 15 (A): N 126.054 126.054 130.777 -4.723 RESID 15 (A): HA 4.301 4.301 4.527 -0.226 RESID 15 (A): C 177.469 177.469 175.990 1.479 RESID 15 (A): CA 52.846 52.846 52.935 -0.089 RESID 15 (A): CB 19.184 19.184 19.678 -0.494 RESID 15 (A): H 8.349 8.349 8.477 -0.128 RESID 16 (N): N 117.718 117.718 120.780 -3.062 RESID 16 (N): HA 4.744 4.744 4.768 -0.024 RESID 16 (N): C 175.575 175.575 173.988 1.587 RESID 16 (N): CA 53.197 53.197 53.663 -0.466 RESID 16 (N): CB 38.732 38.732 39.412 -0.680 RESID 16 (N): H 8.403 8.403 8.376 0.027 RESID 17 (T): N 114.153 114.153 117.576 -3.423 RESID 17 (T): HA 4.312 4.312 4.414 -0.102 RESID 17 (T): C 174.799 174.799 174.616 0.183 RESID 17 (T): CA 61.973 61.973 62.023 -0.050 RESID 17 (T): CB 69.624 69.624 69.330 0.294 RESID 17 (T): H 8.081 8.081 8.232 -0.151 RESID 18 (R): N 122.990 122.990 126.503 -3.513 RESID 18 (R): HA 4.325 4.325 4.519 -0.194 RESID 18 (R): C 176.875 176.875 174.960 1.915 RESID 18 (R): CA 56.551 56.551 56.527 0.024 RESID 18 (R): CB 30.587 30.587 30.315 0.272 RESID 18 (R): H 8.351 8.351 8.542 -0.191 RESID 19 (G): N 109.993 109.993 112.528 -2.535 RESID 19 (G): C 174.002 174.002 173.063 0.939 RESID 19 (G): CA 45.314 45.314 45.480 -0.166 RESID 19 (G): H 8.394 8.394 8.452 -0.058 RESID 20 (A): N 123.732 123.732 127.873 -4.141 RESID 20 (A): HA 4.342 4.342 4.582 -0.240 RESID 20 (A): C 178.034 178.034 176.703 1.331 RESID 20 (A): CA 52.650 52.650 52.151 0.499 RESID 20 (A): CB 19.221 19.221 21.132 -1.911 RESID 20 (A): H 8.185 8.185 7.975 0.210 RESID 21 (S): N 114.750 114.750 118.903 -4.153 RESID 21 (S): HA 4.419 4.419 4.557 -0.138 RESID 21 (S): C 174.627 174.627 174.005 0.622 RESID 21 (S): CA 58.495 58.495 57.986 0.509 RESID 21 (S): CB 63.697 63.697 63.953 -0.256 RESID 21 (S): H 8.319 8.319 8.465 -0.146 RESID 22 (Q): N 122.092 122.092 124.809 -2.717 RESID 22 (Q): HA 4.344 4.344 4.442 -0.098 RESID 22 (Q): C 175.857 175.857 175.725 0.132 RESID 22 (Q): CA 55.775 55.775 55.650 0.125 RESID 22 (Q): CB 29.398 29.398 28.983 0.415 RESID 22 (Q): H 8.343 8.343 8.591 -0.248 RESID 23 (K): N 122.663 122.663 125.590 -2.927 RESID 23 (K): HA 4.297 4.297 4.536 -0.239 RESID 23 (K): C 176.502 176.502 175.323 1.179 RESID 23 (K): CA 56.315 56.315 56.958 -0.643 RESID 23 (K): CB 33.048 33.048 32.616 0.432 RESID 23 (K): H 8.309 8.309 8.712 -0.403 RESID 24 (K): N 123.434 123.434 122.757 0.677 RESID 24 (K): HA 4.326 4.326 4.577 -0.251 RESID 24 (K): C 177.026 177.026 175.772 1.254 RESID 24 (K): CA 56.359 56.359 55.474 0.885 RESID 24 (K): CB 32.993 32.993 33.179 -0.186 RESID 24 (K): H 8.469 8.469 8.378 0.091 RESID 25 (G): N 110.813 110.813 107.634 3.179 RESID 25 (G): C 174.476 174.476 174.973 -0.497 RESID 25 (G): CA 45.274 45.274 44.483 0.790 RESID 25 (G): H 8.531 8.531 8.362 0.169 RESID 26 (G): N 108.690 108.690 107.980 0.710 RESID 26 (G): C 173.851 173.851 174.799 -0.948 RESID 26 (G): CA 45.069 45.069 44.921 0.148 RESID 26 (G): H 8.279 8.279 8.290 -0.011 RESID 27 (E): N 121.707 121.707 121.269 0.438 RESID 27 (E): HA 4.584 4.584 4.421 0.163 RESID 27 (E): C 174.204 174.204 175.178 -0.974 RESID 27 (E): CA 54.440 54.440 54.575 -0.135 RESID 27 (E): CB 29.437 29.437 30.166 -0.729 RESID 27 (E): H 8.321 8.321 8.236 0.085 RESID 28 (P): HA 4.394 4.394 4.784 -0.390 RESID 28 (P): CA 62.811 62.811 60.932 1.879 RESID 28 (P): CB 32.158 32.158 31.368 0.790 RESID 29 (P): HA 4.397 4.397 4.571 -0.174 RESID 29 (P): C 176.462 176.462 175.926 0.536 RESID 29 (P): CA 62.844 62.844 61.910 0.934 RESID 29 (P): CB 31.961 31.961 30.832 1.129 RESID 30 (A): N 123.850 123.850 126.731 -2.881 RESID 30 (A): HA 4.274 4.274 4.355 -0.081 RESID 30 (A): C 177.368 177.368 177.628 -0.260 RESID 30 (A): CA 52.257 52.257 52.043 0.214 RESID 30 (A): CB 19.237 19.237 18.853 0.384 RESID 30 (A): H 8.290 8.290 8.205 0.085 RESID 31 (L): N 121.430 121.430 126.716 -5.286 RESID 31 (L): HA 4.333 4.333 4.399 -0.066 RESID 31 (L): C 176.804 176.804 175.986 0.818 RESID 31 (L): CA 55.015 55.015 53.860 1.155 RESID 31 (L): CB 42.444 42.444 40.599 1.845 RESID 31 (L): H 8.139 8.139 8.540 -0.401 RESID 32 (I): N 123.070 123.070 124.843 -1.773 RESID 32 (I): HA 4.168 4.168 4.233 -0.065 RESID 32 (I): C 175.887 175.887 176.531 -0.644 RESID 32 (I): CA 60.690 60.690 59.849 0.841 RESID 32 (I): CB 38.477 38.477 36.390 2.087 RESID 32 (I): H 8.140 8.140 7.800 0.340 RESID 33 (V): N 124.923 124.923 124.421 0.502 RESID 33 (V): HA 4.087 4.087 3.893 0.194 RESID 33 (V): C 175.232 175.232 176.163 -0.931 RESID 33 (V): CA 61.851 61.851 64.052 -2.201 RESID 33 (V): CB 32.920 32.920 31.803 1.117 RESID 33 (V): H 8.198 8.198 8.294 -0.096 RESID 34 (D): N 125.813 125.813 118.272 7.541 RESID 34 (D): HA 4.860 4.860 4.781 0.079 RESID 34 (D): C 174.919 174.919 174.919 0.000 RESID 34 (D): CA 51.926 51.926 51.053 0.873 RESID 34 (D): CB 41.504 41.504 41.913 -0.409 RESID 34 (D): H 8.336 8.336 7.757 0.579 RESID 35 (P): HA 4.364 4.364 4.633 -0.269 RESID 35 (P): C 177.091 177.091 176.113 0.978 RESID 35 (P): CA 63.514 63.514 63.608 -0.093 RESID 35 (P): CB 32.173 32.173 31.898 0.275 RESID 36 (L): N 119.977 119.977 115.830 4.147 RESID 36 (L): HA 4.256 4.256 4.756 -0.500 RESID 36 (L): C 177.479 177.479 175.392 2.087 RESID 36 (L): CA 55.226 55.226 54.877 0.349 RESID 36 (L): CB 41.635 41.635 42.633 -0.998 RESID 36 (L): H 8.316 8.316 7.790 0.526 RESID 37 (M): N 120.231 120.231 115.697 4.534 RESID 37 (M): HA 4.326 4.326 4.628 -0.302 RESID 37 (M): C 175.171 175.171 174.227 0.944 RESID 37 (M): CA 55.160 55.160 55.302 -0.142 RESID 37 (M): CB 32.514 32.514 33.836 -1.322 RESID 37 (M): H 7.893 7.893 7.541 0.352 RESID 38 (K): N 122.361 122.361 119.966 2.395 RESID 38 (K): HA 4.160 4.160 4.476 -0.316 RESID 38 (K): C 175.837 175.837 175.820 0.017 RESID 38 (K): CA 56.105 56.105 55.816 0.289 RESID 38 (K): CB 33.214 33.214 33.891 -0.677 RESID 38 (K): H 7.929 7.929 8.004 -0.075 RESID 39 (Y): N 120.347 120.347 121.493 -1.146 RESID 39 (Y): HA 4.570 4.570 4.353 0.217 RESID 39 (Y): C 174.325 174.325 176.457 -2.132 RESID 39 (Y): CA 57.424 57.424 58.380 -0.956 RESID 39 (Y): CB 38.609 38.609 38.714 -0.105 RESID 39 (Y): H 8.020 8.020 8.311 -0.291 RESID 40 (I): N 119.688 119.688 113.487 6.201 RESID 40 (I): HA 3.975 3.975 3.841 0.134 RESID 40 (I): C 175.181 175.181 175.186 -0.005 RESID 40 (I): CA 58.580 58.580 61.514 -2.934 RESID 40 (I): CB 39.694 39.694 38.196 1.498 RESID 40 (I): H 8.000 8.000 7.722 0.278 RESID 41 (C): N 129.049 129.049 125.012 4.037 RESID 41 (C): HA 3.972 3.972 4.756 -0.784 RESID 41 (C): C 177.197 177.197 176.492 0.705 RESID 41 (C): CA 59.057 59.057 57.978 1.079 RESID 41 (C): CB 31.374 31.374 26.453 4.921 RESID 41 (C): H 7.990 7.990 8.689 -0.699 RESID 42 (H): N 127.633 127.633 128.650 -1.017 RESID 42 (H): HA 4.132 4.132 4.260 -0.128 RESID 42 (H): C 174.385 174.385 175.330 -0.945 RESID 42 (H): CA 57.991 57.991 58.473 -0.482 RESID 42 (H): CB 28.700 28.700 29.803 -1.103 RESID 42 (H): H 8.933 8.933 8.446 0.487 RESID 43 (I): N 119.482 119.482 118.838 0.644 RESID 43 (I): HA 4.165 4.165 4.097 0.068 RESID 43 (I): C 176.673 176.673 176.535 0.138 RESID 43 (I): CA 62.122 62.122 62.482 -0.360 RESID 43 (I): CB 38.334 38.334 39.649 -1.315 RESID 43 (I): H 8.944 8.944 8.025 0.919 RESID 44 (C): N 117.996 117.996 115.873 2.123 RESID 44 (C): HA 4.884 4.884 4.825 0.059 RESID 44 (C): C 176.008 176.008 176.097 -0.089 RESID 44 (C): CA 59.001 59.001 57.174 1.827 RESID 44 (C): CB 31.055 31.055 28.835 2.220 RESID 44 (C): H 8.221 8.221 8.303 -0.082 RESID 45 (N): N 117.410 117.410 118.648 -1.238 RESID 45 (N): HA 4.387 4.387 4.352 0.035 RESID 45 (N): C 173.893 173.893 173.639 0.254 RESID 45 (N): CA 55.014 55.014 55.134 -0.120 RESID 45 (N): CB 37.854 37.854 38.026 -0.172 RESID 45 (N): H 8.040 8.040 8.532 -0.492 RESID 46 (R): N 117.127 117.127 119.499 -2.372 RESID 46 (R): HA 4.720 4.720 4.589 0.131 RESID 46 (R): C 176.865 176.865 176.219 0.646 RESID 46 (R): CA 55.427 55.427 54.867 0.560 RESID 46 (R): CB 34.152 34.152 32.250 1.902 RESID 46 (R): H 8.201 8.201 7.339 0.862 RESID 47 (G): N 109.334 109.334 109.614 -0.280 RESID 47 (G): C 173.670 173.670 173.600 0.070 RESID 47 (G): CA 45.017 45.017 44.476 0.541 RESID 47 (G): H 8.902 8.902 8.711 0.191 RESID 48 (D): N 117.908 117.908 119.740 -1.832 RESID 48 (D): HA 4.700 4.700 4.655 0.045 RESID 48 (D): C 173.871 173.871 176.529 -2.658 RESID 48 (D): CA 52.409 52.409 52.928 -0.519 RESID 48 (D): CB 40.859 40.859 42.377 -1.518 RESID 48 (D): H 8.046 8.046 7.657 0.389 RESID 49 (V): N 117.921 117.921 116.785 1.136 RESID 49 (V): HA 3.703 3.703 3.709 -0.006 RESID 49 (V): C 177.096 177.096 176.205 0.891 RESID 49 (V): CA 62.491 62.491 63.128 -0.637 RESID 49 (V): CB 29.423 29.423 30.930 -1.506 RESID 49 (V): H 8.772 8.772 8.580 0.192 RESID 50 (E): N 120.434 120.434 121.228 -0.794 RESID 50 (E): HA 3.832 3.832 4.131 -0.299 RESID 50 (E): C 178.779 178.779 178.377 0.402 RESID 50 (E): CA 59.920 59.920 59.318 0.602 RESID 50 (E): CB 29.137 29.137 29.640 -0.503 RESID 50 (E): H 9.047 9.047 8.962 0.085 RESID 51 (E): N 119.158 119.158 117.443 1.715 RESID 51 (E): HA 4.307 4.307 4.217 0.090 RESID 51 (E): C 177.358 177.358 177.323 0.035 RESID 51 (E): CA 58.256 58.256 57.764 0.492 RESID 51 (E): CB 28.225 28.225 29.531 -1.306 RESID 51 (E): H 9.822 9.822 8.430 1.392 RESID 52 (S): N 116.430 116.430 112.252 4.178 RESID 52 (S): HA 4.716 4.716 4.673 0.043 RESID 52 (S): C 172.309 172.309 173.827 -1.518 RESID 52 (S): CA 57.745 57.745 58.438 -0.693 RESID 52 (S): CB 64.494 64.494 64.425 0.069 RESID 52 (S): H 8.291 8.291 7.826 0.465 RESID 53 (M): N 121.812 121.812 119.699 2.113 RESID 53 (M): HA 4.577 4.577 4.592 -0.015 RESID 53 (M): C 174.385 174.385 175.305 -0.920 RESID 53 (M): CA 54.784 54.784 55.178 -0.394 RESID 53 (M): CB 33.410 33.410 33.181 0.229 RESID 53 (M): H 7.648 7.648 7.405 0.243 RESID 54 (L): N 128.167 128.167 125.428 2.739 RESID 54 (L): HA 4.248 4.248 4.663 -0.415 RESID 54 (L): C 175.111 175.111 176.131 -1.020 RESID 54 (L): CA 53.623 53.623 53.653 -0.030 RESID 54 (L): CB 43.759 43.759 43.576 0.183 RESID 54 (L): H 9.007 9.007 8.480 0.527 RESID 55 (L): N 122.173 122.173 124.577 -2.404 RESID 55 (L): HA 4.805 4.805 4.961 -0.156 RESID 55 (L): C 176.260 176.260 175.796 0.464 RESID 55 (L): CA 53.247 53.247 53.336 -0.089 RESID 55 (L): CB 43.273 43.273 43.745 -0.472 RESID 55 (L): H 8.139 8.139 8.393 -0.254 RESID 56 (C): N 126.541 126.541 127.744 -1.203 RESID 56 (C): HA 4.726 4.726 4.999 -0.273 RESID 56 (C): C 177.671 177.671 176.510 1.161 RESID 56 (C): CA 60.220 60.220 57.487 2.732 RESID 56 (C): CB 31.083 31.083 27.284 3.799 RESID 56 (C): H 8.996 8.996 8.325 0.671 RESID 57 (D): N 130.338 130.338 129.261 1.077 RESID 57 (D): HA 4.667 4.667 4.444 0.223 RESID 57 (D): C 176.159 176.159 177.466 -1.307 RESID 57 (D): CA 57.457 57.457 56.963 0.494 RESID 57 (D): CB 42.201 42.201 40.835 1.366 RESID 57 (D): H 9.373 9.373 8.637 0.736 RESID 58 (G): N 114.137 114.137 105.718 8.419 RESID 58 (G): C 174.801 174.801 173.559 1.242 RESID 58 (G): CA 45.982 45.982 44.701 1.281 RESID 58 (G): H 10.023 10.023 8.406 1.617 RESID 59 (C): N 120.775 120.775 117.814 2.961 RESID 59 (C): HA 4.891 4.891 4.634 0.257 RESID 59 (C): C 175.564 175.564 172.744 2.820 RESID 59 (C): CA 58.741 58.741 57.642 1.099 RESID 59 (C): CB 33.079 33.079 30.056 3.023 RESID 59 (C): H 8.132 8.132 7.311 0.821 RESID 60 (D): N 119.232 119.232 119.831 -0.599 RESID 60 (D): HA 4.689 4.689 4.449 0.240 RESID 60 (D): C 174.738 174.738 174.727 0.011 RESID 60 (D): CA 56.465 56.465 54.232 2.233 RESID 60 (D): CB 41.041 41.041 41.535 -0.494 RESID 60 (D): H 8.085 8.085 8.405 -0.320 RESID 61 (D): N 121.704 121.704 119.904 1.800 RESID 61 (D): HA 4.849 4.849 4.555 0.294 RESID 61 (D): C 175.454 175.454 175.013 0.441 RESID 61 (D): CA 55.493 55.493 54.072 1.421 RESID 61 (D): CB 42.194 42.194 42.983 -0.789 RESID 61 (D): H 8.703 8.703 7.786 0.917 RESID 62 (S): N 113.381 113.381 116.082 -2.701 RESID 62 (S): HA 5.703 5.703 5.091 0.612 RESID 62 (S): C 173.821 173.821 173.089 0.732 RESID 62 (S): CA 56.165 56.165 56.485 -0.320 RESID 62 (S): CB 65.275 65.275 64.595 0.680 RESID 62 (S): H 8.313 8.313 8.240 0.073 RESID 63 (Y): N 120.467 120.467 123.687 -3.220 RESID 63 (Y): HA 5.351 5.351 4.624 0.727 RESID 63 (Y): C 175.393 175.393 175.262 0.131 RESID 63 (Y): CA 56.687 56.687 56.825 -0.138 RESID 63 (Y): CB 44.326 44.326 41.524 2.802 RESID 63 (Y): H 8.815 8.815 8.797 0.018 RESID 64 (H): N 121.957 121.957 125.164 -3.207 RESID 64 (H): HA 4.850 4.850 4.576 0.274 RESID 64 (H): C 178.559 178.559 177.244 1.315 RESID 64 (H): CA 57.490 57.490 57.305 0.185 RESID 64 (H): CB 31.036 31.036 30.020 1.016 RESID 64 (H): H 9.276 9.276 8.167 1.109 RESID 65 (T): N 113.100 113.100 116.605 -3.505 RESID 65 (T): HA 3.603 3.603 3.860 -0.257 RESID 65 (T): C 176.824 176.824 176.058 0.766 RESID 65 (T): CA 64.805 64.805 66.078 -1.273 RESID 65 (T): CB 66.441 66.441 68.773 -2.332 RESID 65 (T): H 8.832 8.832 8.136 0.696 RESID 66 (F): N 111.288 111.288 117.542 -6.254 RESID 66 (F): HA 4.725 4.725 4.608 0.117 RESID 66 (F): C 176.846 176.846 176.497 0.349 RESID 66 (F): CA 56.215 56.215 59.124 -2.909 RESID 66 (F): CB 37.430 37.430 37.490 -0.060 RESID 66 (F): H 6.541 6.541 7.602 -1.061 RESID 67 (C): N 123.228 123.228 117.933 5.295 RESID 67 (C): HA 4.493 4.493 4.347 0.146 RESID 67 (C): C 174.627 174.627 175.575 -0.948 RESID 67 (C): CA 62.136 62.136 60.131 2.005 RESID 67 (C): CB 30.603 30.603 26.404 4.199 RESID 67 (C): H 7.384 7.384 7.583 -0.199 RESID 68 (L): N 119.645 119.645 120.747 -1.102 RESID 68 (L): HA 4.127 4.127 4.273 -0.146 RESID 68 (L): C 174.738 174.738 175.462 -0.724 RESID 68 (L): CA 55.011 55.011 55.052 -0.041 RESID 68 (L): CB 44.123 44.123 42.611 1.512 RESID 68 (L): H 6.514 6.514 7.248 -0.734 RESID 69 (L): N 119.803 119.803 123.600 -3.797 RESID 69 (L): HA 4.683 4.683 4.742 -0.059 RESID 69 (L): C 174.879 174.879 175.476 -0.597 RESID 69 (L): CA 51.217 51.217 52.747 -1.530 RESID 69 (L): CB 44.335 44.335 42.407 1.929 RESID 69 (L): H 8.050 8.050 8.326 -0.276 RESID 70 (P): HA 5.034 5.034 4.764 0.270 RESID 70 (P): CA 62.045 62.045 61.511 0.534 RESID 70 (P): CB 33.033 33.033 31.513 1.520 RESID 71 (P): HA 4.448 4.448 4.639 -0.191 RESID 71 (P): C 177.632 177.632 177.257 0.375 RESID 71 (P): CA 62.988 62.988 62.284 0.704 RESID 71 (P): CB 32.129 32.129 32.807 -0.678 RESID 72 (L): N 121.033 121.033 124.123 -3.090 RESID 72 (L): HA 4.646 4.646 4.272 0.374 RESID 72 (L): C 177.983 177.983 177.340 0.643 RESID 72 (L): CA 54.037 54.037 54.583 -0.546 RESID 72 (L): CB 43.384 43.384 39.217 4.167 RESID 72 (L): H 7.660 7.660 8.039 -0.379 RESID 73 (T): N 112.645 112.645 113.746 -1.101 RESID 73 (T): HA 4.289 4.289 4.207 0.082 RESID 73 (T): C 174.305 174.305 175.358 -1.053 RESID 73 (T): CA 62.324 62.324 63.938 -1.614 RESID 73 (T): CB 69.019 69.019 69.242 -0.223 RESID 73 (T): H 8.694 8.694 7.802 0.892 RESID 74 (S): N 114.234 114.234 117.282 -3.048 RESID 74 (S): HA 4.584 4.584 4.593 -0.009 RESID 74 (S): C 172.833 172.833 174.108 -1.275 RESID 74 (S): CA 56.827 56.827 57.352 -0.525 RESID 74 (S): CB 64.678 64.678 63.682 0.996 RESID 74 (S): H 7.503 7.503 7.962 -0.459 RESID 75 (I): N 123.720 123.720 124.819 -1.099 RESID 75 (I): HA 4.079 4.079 4.312 -0.233 RESID 75 (I): C 174.819 174.819 175.651 -0.832 RESID 75 (I): CA 58.608 58.608 59.181 -0.573 RESID 75 (I): CB 37.788 37.788 38.374 -0.586 RESID 75 (I): H 8.498 8.498 8.466 0.032 RESID 76 (P): HA 4.408 4.408 4.552 -0.144 RESID 76 (P): C 176.339 176.339 176.701 -0.362 RESID 76 (P): CA 63.004 63.004 62.589 0.415 RESID 76 (P): CB 32.136 32.136 30.563 1.573 RESID 77 (K): N 121.662 121.662 118.553 3.109 RESID 77 (K): HA 4.335 4.335 3.873 0.462 RESID 77 (K): C 177.278 177.278 176.135 1.143 RESID 77 (K): CA 56.298 56.298 58.349 -2.051 RESID 77 (K): CB 32.777 32.777 31.308 1.470 RESID 77 (K): H 8.516 8.516 8.849 -0.333 RESID 78 (G): N 110.250 110.250 106.075 4.175 RESID 78 (G): C 172.995 172.995 173.477 -0.482 RESID 78 (G): CA 44.546 44.546 45.159 -0.613 RESID 78 (G): H 8.150 8.150 8.153 -0.003 RESID 79 (E): N 121.820 121.820 121.436 0.384 RESID 79 (E): HA 4.369 4.369 4.582 -0.213 RESID 79 (E): C 175.847 175.847 175.141 0.706 RESID 79 (E): CA 56.977 56.977 55.456 1.521 RESID 79 (E): CB 30.638 30.638 30.470 0.168 RESID 79 (E): H 8.342 8.342 7.961 0.381 RESID 80 (W): N 126.690 126.690 124.552 2.138 RESID 80 (W): HA 4.514 4.514 4.965 -0.451 RESID 80 (W): C 172.733 172.733 173.969 -1.236 RESID 80 (W): CA 59.568 59.568 57.232 2.336 RESID 80 (W): CB 30.409 30.409 32.379 -1.970 RESID 80 (W): H 9.370 9.370 8.175 1.195 RESID 81 (L): N 125.572 125.572 126.766 -1.194 RESID 81 (L): HA 5.021 5.021 4.146 0.875 RESID 81 (L): C 174.617 174.617 175.098 -0.481 RESID 81 (L): CA 51.434 51.434 53.014 -1.580 RESID 81 (L): CB 44.860 44.860 43.028 1.833 RESID 81 (L): H 6.540 6.540 7.915 -1.375 RESID 82 (C): N 125.868 125.868 120.733 5.135 RESID 82 (C): HA 3.529 3.529 3.518 0.011 RESID 82 (C): C 172.652 172.652 175.116 -2.464 RESID 82 (C): CA 56.562 56.562 55.165 1.397 RESID 82 (C): CB 29.544 29.544 26.384 3.160 RESID 82 (C): H 9.086 9.086 7.835 1.251 RESID 83 (P): HA 4.068 4.068 3.967 0.101 RESID 83 (P): C 178.541 178.541 178.562 -0.021 RESID 83 (P): CA 65.267 65.267 65.828 -0.561 RESID 83 (P): CB 32.209 32.209 31.716 0.493 RESID 84 (R): N 117.140 117.140 118.222 -1.082 RESID 84 (R): HA 4.197 4.197 4.095 0.102 RESID 84 (R): C 177.983 177.983 178.260 -0.277 RESID 84 (R): CA 58.537 58.537 58.884 -0.347 RESID 84 (R): CB 30.815 30.815 29.608 1.207 RESID 84 (R): H 8.041 8.041 8.463 -0.422 RESID 85 (C): N 123.417 123.417 116.105 7.312 RESID 85 (C): HA 3.903 3.903 4.234 -0.331 RESID 85 (C): C 177.298 177.298 176.646 0.652 RESID 85 (C): CA 64.168 64.168 61.528 2.640 RESID 85 (C): CB 30.038 30.038 26.187 3.851 RESID 85 (C): H 8.210 8.210 7.551 0.659 RESID 86 (V): N 118.037 118.037 118.377 -0.340 RESID 86 (V): HA 3.640 3.640 3.829 -0.189 RESID 86 (V): C 176.623 176.623 177.319 -0.696 RESID 86 (V): CA 64.508 64.508 64.775 -0.267 RESID 86 (V): CB 31.802 31.802 31.420 0.382 RESID 86 (V): H 7.951 7.951 7.230 0.721 RESID 87 (V): N 119.227 119.227 118.728 0.499 RESID 87 (V): HA 3.976 3.976 3.771 0.205 RESID 87 (V): C 176.774 176.774 176.763 0.011 RESID 87 (V): CA 63.182 63.182 64.822 -1.640 RESID 87 (V): CB 32.210 32.210 31.316 0.894 RESID 87 (V): H 7.255 7.255 7.449 -0.194 RESID 88 (E): N 122.469 122.469 118.031 4.438 RESID 88 (E): HA 4.199 4.199 4.427 -0.228 RESID 88 (E): C 176.623 176.623 175.683 0.940 RESID 88 (E): CA 56.950 56.950 55.453 1.497 RESID 88 (E): CB 30.090 30.090 30.488 -0.398 RESID 88 (E): H 7.986 7.986 7.815 0.171 RESID 89 (E): N 121.343 121.343 121.987 -0.644 RESID 89 (E): HA 4.189 4.189 4.191 -0.002 RESID 89 (E): C 176.744 176.744 176.342 0.402 RESID 89 (E): CA 56.956 56.956 56.766 0.190 RESID 89 (E): CB 29.912 29.912 29.571 0.341 RESID 89 (E): H 8.168 8.168 8.642 -0.474 RESID 90 (V): N 120.127 120.127 127.044 -6.917 RESID 90 (V): HA 4.084 4.084 4.012 0.072 RESID 90 (V): C 176.290 176.290 175.355 0.935 RESID 90 (V): CA 62.592 62.592 63.577 -0.985 RESID 90 (V): CB 32.527 32.527 32.002 0.525 RESID 90 (V): H 8.027 8.027 8.499 -0.472 RESID 91 (S): N 118.678 118.678 116.058 2.620 RESID 91 (S): HA 4.439 4.439 4.232 0.207 RESID 91 (S): C 173.932 173.932 173.299 0.633 RESID 91 (S): CA 58.189 58.189 58.888 -0.699 RESID 91 (S): CB 63.706 63.706 62.059 1.647 RESID 91 (S): H 8.222 8.222 8.176 0.046 RESID 92 (K): N 124.547 124.547 123.534 1.013 RESID 92 (K): HA 4.607 4.607 4.679 -0.072 RESID 92 (K): C 174.395 174.395 174.816 -0.421 RESID 92 (K): CA 54.272 54.272 53.569 0.703 RESID 92 (K): CB 32.646 32.646 32.762 -0.116 RESID 92 (K): H 8.165 8.165 8.077 0.088 RESID 93 (P): HA 4.419 4.419 4.482 -0.063 RESID 93 (P): C 176.194 176.194 175.909 0.285 RESID 93 (P): CA 63.418 63.418 63.205 0.213 RESID 93 (P): CB 31.896 31.896 31.228 0.668 N HA C CA CB H RESID 3 (M): 1.014 -0.007 0.305 0.451 1.448 0.589 RESID 4 (S): -2.309 -0.057 0.181 -0.957 0.983 0.139 RESID 5 (G): -1.717 ----- 0.837 0.158 ----- 0.313 RESID 6 (G): -1.370 ----- -0.190 -0.810 ----- 0.245 RESID 7 (S): -2.039 ----- 0.605 -0.831 -1.443 0.110 RESID 8 (P): ----- -0.547 1.360 0.725 -0.272 ----- RESID 9 (L): 3.579 -0.418 2.092 0.404 -1.060 0.154 RESID 10 (A): 0.820 -0.073 1.519 0.166 -0.133 -0.351 RESID 11 (T): -3.539 -0.145 1.028 -0.908 0.125 -0.031 RESID 12 (G): -2.799 ----- 0.379 0.378 ----- 0.294 RESID 13 (T): -1.242 -0.230 1.131 -0.234 -0.231 0.396 RESID 14 (T): -1.975 -0.065 1.574 -1.238 0.391 -0.034 RESID 15 (A): -4.723 -0.226 1.479 -0.089 -0.494 -0.128 RESID 16 (N): -3.062 -0.024 1.587 -0.466 -0.680 0.027 RESID 17 (T): -3.423 -0.102 0.183 -0.050 0.294 -0.151 RESID 18 (R): -3.513 -0.194 1.915 0.024 0.272 -0.191 RESID 19 (G): -2.535 ----- 0.939 -0.166 ----- -0.058 RESID 20 (A): -4.141 -0.240 1.331 0.499 -1.911 0.210 RESID 21 (S): -4.153 -0.138 0.622 0.509 -0.256 -0.146 RESID 22 (Q): -2.717 -0.098 0.132 0.125 0.415 -0.248 RESID 23 (K): -2.927 -0.239 1.179 -0.643 0.432 -0.403 RESID 24 (K): 0.677 -0.251 1.254 0.885 -0.186 0.091 RESID 25 (G): 3.179 ----- -0.497 0.790 ----- 0.169 RESID 26 (G): 0.710 ----- -0.948 0.148 ----- -0.011 RESID 27 (E): 0.438 0.163 -0.974 -0.135 -0.729 0.085 RESID 28 (P): ----- -0.390 ----- 1.879 0.790 ----- RESID 29 (P): ----- -0.174 0.536 0.934 1.129 ----- RESID 30 (A): -2.881 -0.081 -0.260 0.214 0.384 0.085 RESID 31 (L): -5.286 -0.066 0.818 1.155 1.845 -0.401 RESID 32 (I): -1.773 -0.065 -0.644 0.841 2.087 0.340 RESID 33 (V): 0.502 0.194 -0.931 -2.201 1.117 -0.096 RESID 34 (D): 7.541 0.079 0.000 0.873 -0.409 0.579 RESID 35 (P): ----- -0.269 0.978 -0.093 0.275 ----- RESID 36 (L): 4.147 -0.500 2.087 0.349 -0.998 0.526 RESID 37 (M): 4.534 -0.302 0.944 -0.142 -1.322 0.352 RESID 38 (K): 2.395 -0.316 0.017 0.289 -0.677 -0.075 RESID 39 (Y): -1.146 0.217 -2.132 -0.956 -0.105 -0.291 RESID 40 (I): 6.201 0.134 -0.005 -2.934 1.498 0.278 RESID 41 (C): 4.037 -0.784 0.705 1.079 4.921 -0.699 RESID 42 (H): -1.017 -0.128 -0.945 -0.482 -1.103 0.487 RESID 43 (I): 0.644 0.068 0.138 -0.360 -1.315 0.919 RESID 44 (C): 2.123 0.059 -0.089 1.827 2.220 -0.082 RESID 45 (N): -1.238 0.035 0.254 -0.120 -0.172 -0.492 RESID 46 (R): -2.372 0.131 0.646 0.560 1.902 0.862 RESID 47 (G): -0.280 ----- 0.070 0.541 ----- 0.191 RESID 48 (D): -1.832 0.045 -2.658 -0.519 -1.518 0.389 RESID 49 (V): 1.136 -0.006 0.891 -0.637 -1.506 0.192 RESID 50 (E): -0.794 -0.299 0.402 0.602 -0.503 0.085 RESID 51 (E): 1.715 0.090 0.035 0.492 -1.306 1.392 RESID 52 (S): 4.178 0.043 -1.518 -0.693 0.069 0.465 RESID 53 (M): 2.113 -0.015 -0.920 -0.394 0.229 0.243 RESID 54 (L): 2.739 -0.415 -1.020 -0.030 0.183 0.527 RESID 55 (L): -2.404 -0.156 0.464 -0.089 -0.472 -0.254 RESID 56 (C): -1.203 -0.273 1.161 2.732 3.799 0.671 RESID 57 (D): 1.077 0.223 -1.307 0.494 1.366 0.736 RESID 58 (G): 8.419 ----- 1.242 1.281 ----- 1.617 RESID 59 (C): 2.961 0.257 2.820 1.099 3.023 0.821 RESID 60 (D): -0.599 0.240 0.011 2.233 -0.494 -0.320 RESID 61 (D): 1.800 0.294 0.441 1.421 -0.789 0.917 RESID 62 (S): -2.701 0.612 0.732 -0.320 0.680 0.073 RESID 63 (Y): -3.220 0.727 0.131 -0.138 2.802 0.018 RESID 64 (H): -3.207 0.274 1.315 0.185 1.016 1.109 RESID 65 (T): -3.505 -0.257 0.766 -1.273 -2.332 0.696 RESID 66 (F): -6.254 0.117 0.349 -2.909 -0.060 -1.061 RESID 67 (C): 5.295 0.146 -0.948 2.005 4.199 -0.199 RESID 68 (L): -1.102 -0.146 -0.724 -0.041 1.512 -0.734 RESID 69 (L): -3.797 -0.059 -0.597 -1.530 1.929 -0.276 RESID 70 (P): ----- 0.270 ----- 0.534 1.520 ----- RESID 71 (P): ----- -0.191 0.375 0.704 -0.678 ----- RESID 72 (L): -3.090 0.374 0.643 -0.546 4.167 -0.379 RESID 73 (T): -1.101 0.082 -1.053 -1.614 -0.223 0.892 RESID 74 (S): -3.048 -0.009 -1.275 -0.525 0.996 -0.459 RESID 75 (I): -1.099 -0.233 -0.832 -0.573 -0.586 0.032 RESID 76 (P): ----- -0.144 -0.362 0.415 1.573 ----- RESID 77 (K): 3.109 0.462 1.143 -2.051 1.470 -0.333 RESID 78 (G): 4.175 ----- -0.482 -0.613 ----- -0.003 RESID 79 (E): 0.384 -0.213 0.706 1.521 0.168 0.381 RESID 80 (W): 2.138 -0.451 -1.236 2.336 -1.970 1.195 RESID 81 (L): -1.194 0.875 -0.481 -1.580 1.833 -1.375 RESID 82 (C): 5.135 0.011 -2.464 1.397 3.160 1.251 RESID 83 (P): ----- 0.101 -0.021 -0.561 0.493 ----- RESID 84 (R): -1.082 0.102 -0.277 -0.347 1.207 -0.422 RESID 85 (C): 7.312 -0.331 0.652 2.640 3.851 0.659 RESID 86 (V): -0.340 -0.189 -0.696 -0.267 0.382 0.721 RESID 87 (V): 0.499 0.205 0.011 -1.640 0.894 -0.194 RESID 88 (E): 4.438 -0.228 0.940 1.497 -0.398 0.171 RESID 89 (E): -0.644 -0.002 0.402 0.190 0.341 -0.474 RESID 90 (V): -6.917 0.072 0.935 -0.985 0.525 -0.472 RESID 91 (S): 2.620 0.207 0.633 -0.699 1.647 0.046 RESID 92 (K): 1.013 -0.072 -0.421 0.703 -0.116 0.088 RESID 93 (P): ----- -0.063 0.285 0.213 0.668 ----- DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 82 Average Difference: 0.104 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 100 Average Difference: 0.023 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 89 Average Difference: -0.218 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 92 Average Difference: -0.068 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 83 Average Difference: -0.483 +/- 1.499 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 83 Average Difference: -0.146 +/- 0.527 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.544 0.206 RESID 2 (H): CA 56.292 56.292 55.885 0.407 RESID 2 (H): CB 30.558 30.558 29.426 1.132 RESID 2 (H): H 8.134 8.134 8.324 -0.190 RESID 3 (M): N 123.164 123.164 126.579 -3.415 RESID 3 (M): HA 4.494 4.494 4.511 -0.017 RESID 3 (M): C 176.078 176.078 175.724 0.354 RESID 3 (M): CA 55.504 55.504 53.962 1.542 RESID 3 (M): CB 32.860 32.860 31.788 1.072 RESID 3 (M): H 8.419 8.419 8.368 0.051 RESID 4 (S): N 117.403 117.403 122.173 -4.770 RESID 4 (S): HA 4.439 4.439 4.558 -0.119 RESID 4 (S): C 175.011 175.011 175.580 -0.569 RESID 4 (S): CA 58.516 58.516 57.910 0.606 RESID 4 (S): CB 63.773 63.773 62.101 1.672 RESID 4 (S): H 8.416 8.416 8.437 -0.021 RESID 5 (G): N 111.174 111.174 113.368 -2.194 RESID 5 (G): C 174.567 174.567 173.775 0.792 RESID 5 (G): CA 45.185 45.185 44.857 0.328 RESID 5 (G): H 8.475 8.475 8.222 0.253 RESID 6 (G): N 108.594 108.594 109.538 -0.944 RESID 6 (G): C 173.781 173.781 174.245 -0.464 RESID 6 (G): CA 44.983 44.983 44.771 0.212 RESID 6 (G): H 8.274 8.274 7.619 0.655 RESID 7 (S): N 116.558 116.558 119.205 -2.647 RESID 7 (S): C 172.995 172.995 173.041 -0.046 RESID 7 (S): CA 56.387 56.387 57.126 -0.739 RESID 7 (S): CB 63.508 63.508 63.351 0.157 RESID 7 (S): H 8.220 8.220 8.297 -0.077 RESID 8 (P): HA 4.454 4.454 4.571 -0.117 RESID 8 (P): C 176.864 176.864 175.713 1.151 RESID 8 (P): CA 63.349 63.349 63.067 0.282 RESID 8 (P): CB 32.010 32.010 31.850 0.160 RESID 9 (L): N 121.497 121.497 121.898 -0.401 RESID 9 (L): HA 4.304 4.304 4.869 -0.565 RESID 9 (L): C 177.237 177.237 175.348 1.889 RESID 9 (L): CA 55.023 55.023 53.734 1.289 RESID 9 (L): CB 42.353 42.353 43.634 -1.281 RESID 9 (L): H 8.196 8.196 8.163 0.033 RESID 10 (A): N 124.964 124.964 122.652 2.312 RESID 10 (A): HA 4.402 4.402 4.566 -0.164 RESID 10 (A): C 177.812 177.812 176.405 1.407 RESID 10 (A): CA 52.408 52.408 52.060 0.348 RESID 10 (A): CB 19.238 19.238 19.607 -0.369 RESID 10 (A): H 8.242 8.242 8.674 -0.432 RESID 11 (T): N 112.852 112.852 119.754 -6.902 RESID 11 (T): HA 4.341 4.341 4.298 0.043 RESID 11 (T): C 175.181 175.181 174.989 0.192 RESID 11 (T): CA 61.870 61.870 62.682 -0.812 RESID 11 (T): CB 69.622 69.622 68.828 0.794 RESID 11 (T): H 8.081 8.081 8.397 -0.316 RESID 12 (G): N 110.929 110.929 113.636 -2.707 RESID 12 (G): C 174.395 174.395 173.784 0.611 RESID 12 (G): CA 45.376 45.376 45.154 0.222 RESID 12 (G): H 8.408 8.408 8.354 0.054 RESID 13 (T): N 113.482 113.482 115.692 -2.210 RESID 13 (T): HA 4.445 4.445 4.549 -0.104 RESID 13 (T): C 174.889 174.889 173.582 1.307 RESID 13 (T): CA 61.816 61.816 62.038 -0.223 RESID 13 (T): CB 69.812 69.812 70.667 -0.855 RESID 13 (T): H 8.130 8.130 8.016 0.114 RESID 14 (T): N 116.080 116.080 121.409 -5.329 RESID 14 (T): HA 4.370 4.370 4.469 -0.099 RESID 14 (T): C 174.385 174.385 173.361 1.024 RESID 14 (T): CA 61.788 61.788 62.501 -0.713 RESID 14 (T): CB 69.696 69.696 69.257 0.439 RESID 14 (T): H 8.199 8.199 8.287 -0.088 RESID 15 (A): N 126.054 126.054 130.467 -4.413 RESID 15 (A): HA 4.301 4.301 4.590 -0.289 RESID 15 (A): C 177.469 177.469 176.544 0.925 RESID 15 (A): CA 52.846 52.846 51.565 1.281 RESID 15 (A): CB 19.184 19.184 18.775 0.409 RESID 15 (A): H 8.349 8.349 8.472 -0.123 RESID 16 (N): N 117.718 117.718 119.821 -2.103 RESID 16 (N): HA 4.744 4.744 4.986 -0.242 RESID 16 (N): C 175.575 175.575 174.665 0.910 RESID 16 (N): CA 53.197 53.197 52.774 0.423 RESID 16 (N): CB 38.732 38.732 40.537 -1.805 RESID 16 (N): H 8.403 8.403 8.460 -0.057 RESID 17 (T): N 114.153 114.153 116.429 -2.276 RESID 17 (T): HA 4.312 4.312 4.505 -0.193 RESID 17 (T): C 174.799 174.799 174.435 0.364 RESID 17 (T): CA 61.973 61.973 61.019 0.954 RESID 17 (T): CB 69.624 69.624 69.315 0.309 RESID 17 (T): H 8.081 8.081 8.290 -0.209 RESID 18 (R): N 122.990 122.990 124.011 -1.021 RESID 18 (R): HA 4.325 4.325 4.731 -0.406 RESID 18 (R): C 176.875 176.875 176.026 0.849 RESID 18 (R): CA 56.551 56.551 55.201 1.350 RESID 18 (R): CB 30.587 30.587 29.893 0.694 RESID 18 (R): H 8.351 8.351 8.530 -0.179 RESID 19 (G): N 109.993 109.993 110.066 -0.073 RESID 19 (G): C 174.002 174.002 173.423 0.579 RESID 19 (G): CA 45.314 45.314 45.832 -0.518 RESID 19 (G): H 8.394 8.394 8.138 0.256 RESID 20 (A): N 123.732 123.732 124.994 -1.262 RESID 20 (A): HA 4.342 4.342 4.522 -0.180 RESID 20 (A): C 178.034 178.034 177.919 0.115 RESID 20 (A): CA 52.650 52.650 52.142 0.509 RESID 20 (A): CB 19.221 19.221 19.884 -0.663 RESID 20 (A): H 8.185 8.185 8.287 -0.102 RESID 21 (S): N 114.750 114.750 115.083 -0.333 RESID 21 (S): HA 4.419 4.419 4.225 0.194 RESID 21 (S): C 174.627 174.627 175.466 -0.839 RESID 21 (S): CA 58.495 58.495 59.635 -1.139 RESID 21 (S): CB 63.697 63.697 63.324 0.373 RESID 21 (S): H 8.319 8.319 8.458 -0.139 RESID 22 (Q): N 122.092 122.092 117.915 4.177 RESID 22 (Q): HA 4.344 4.344 4.297 0.047 RESID 22 (Q): C 175.857 175.857 176.673 -0.816 RESID 22 (Q): CA 55.775 55.775 55.673 0.102 RESID 22 (Q): CB 29.398 29.398 27.113 2.285 RESID 22 (Q): H 8.343 8.343 8.101 0.242 RESID 23 (K): N 122.663 122.663 120.891 1.772 RESID 23 (K): HA 4.297 4.297 4.043 0.254 RESID 23 (K): C 176.502 176.502 177.186 -0.684 RESID 23 (K): CA 56.315 56.315 58.206 -1.891 RESID 23 (K): CB 33.048 33.048 32.649 0.399 RESID 23 (K): H 8.309 8.309 8.054 0.255 RESID 24 (K): N 123.434 123.434 119.270 4.164 RESID 24 (K): HA 4.326 4.326 4.366 -0.040 RESID 24 (K): C 177.026 177.026 175.839 1.187 RESID 24 (K): CA 56.359 56.359 56.109 0.250 RESID 24 (K): CB 32.993 32.993 33.604 -0.611 RESID 24 (K): H 8.469 8.469 8.053 0.416 RESID 25 (G): N 110.813 110.813 106.482 4.331 RESID 25 (G): C 174.476 174.476 174.813 -0.337 RESID 25 (G): CA 45.274 45.274 45.045 0.229 RESID 25 (G): H 8.531 8.531 8.409 0.122 RESID 26 (G): N 108.690 108.690 110.032 -1.342 RESID 26 (G): C 173.851 173.851 174.132 -0.281 RESID 26 (G): CA 45.069 45.069 44.913 0.156 RESID 26 (G): H 8.279 8.279 8.555 -0.276 RESID 27 (E): N 121.707 121.707 123.422 -1.715 RESID 27 (E): HA 4.584 4.584 4.426 0.158 RESID 27 (E): C 174.204 174.204 175.215 -1.011 RESID 27 (E): CA 54.440 54.440 54.852 -0.412 RESID 27 (E): CB 29.437 29.437 29.896 -0.459 RESID 27 (E): H 8.321 8.321 8.284 0.037 RESID 28 (P): HA 4.394 4.394 4.765 -0.371 RESID 28 (P): CA 62.811 62.811 61.440 1.371 RESID 28 (P): CB 32.158 32.158 31.504 0.654 RESID 29 (P): HA 4.397 4.397 4.474 -0.077 RESID 29 (P): C 176.462 176.462 176.279 0.183 RESID 29 (P): CA 62.844 62.844 62.679 0.165 RESID 29 (P): CB 31.961 31.961 32.233 -0.272 RESID 30 (A): N 123.850 123.850 126.335 -2.485 RESID 30 (A): HA 4.274 4.274 4.418 -0.144 RESID 30 (A): C 177.368 177.368 177.015 0.353 RESID 30 (A): CA 52.257 52.257 52.098 0.159 RESID 30 (A): CB 19.237 19.237 18.645 0.592 RESID 30 (A): H 8.290 8.290 8.259 0.031 RESID 31 (L): N 121.430 121.430 124.351 -2.921 RESID 31 (L): HA 4.333 4.333 4.747 -0.414 RESID 31 (L): C 176.804 176.804 177.398 -0.594 RESID 31 (L): CA 55.015 55.015 53.804 1.211 RESID 31 (L): CB 42.444 42.444 43.609 -1.165 RESID 31 (L): H 8.139 8.139 8.380 -0.241 RESID 32 (I): N 123.070 123.070 120.764 2.306 RESID 32 (I): HA 4.168 4.168 4.371 -0.203 RESID 32 (I): C 175.887 175.887 176.031 -0.144 RESID 32 (I): CA 60.690 60.690 61.027 -0.337 RESID 32 (I): CB 38.477 38.477 38.632 -0.155 RESID 32 (I): H 8.140 8.140 8.087 0.053 RESID 33 (V): N 124.923 124.923 119.255 5.668 RESID 33 (V): HA 4.087 4.087 4.063 0.024 RESID 33 (V): C 175.232 175.232 175.966 -0.734 RESID 33 (V): CA 61.851 61.851 63.955 -2.103 RESID 33 (V): CB 32.920 32.920 32.120 0.800 RESID 33 (V): H 8.198 8.198 8.347 -0.149 RESID 34 (D): N 125.813 125.813 119.221 6.592 RESID 34 (D): HA 4.860 4.860 4.873 -0.013 RESID 34 (D): C 174.919 174.919 175.570 -0.651 RESID 34 (D): CA 51.926 51.926 50.896 1.030 RESID 34 (D): CB 41.504 41.504 41.134 0.370 RESID 34 (D): H 8.336 8.336 7.941 0.395 RESID 35 (P): HA 4.364 4.364 4.358 0.006 RESID 35 (P): C 177.091 177.091 177.153 -0.062 RESID 35 (P): CA 63.514 63.514 64.224 -0.710 RESID 35 (P): CB 32.173 32.173 31.990 0.183 RESID 36 (L): N 119.977 119.977 115.579 4.398 RESID 36 (L): HA 4.256 4.256 4.350 -0.094 RESID 36 (L): C 177.479 177.479 176.682 0.797 RESID 36 (L): CA 55.226 55.226 54.402 0.824 RESID 36 (L): CB 41.635 41.635 41.780 -0.145 RESID 36 (L): H 8.316 8.316 7.672 0.644 RESID 37 (M): N 120.231 120.231 116.289 3.942 RESID 37 (M): HA 4.326 4.326 3.989 0.337 RESID 37 (M): C 175.171 175.171 174.928 0.243 RESID 37 (M): CA 55.160 55.160 55.756 -0.596 RESID 37 (M): CB 32.514 32.514 29.798 2.716 RESID 37 (M): H 7.893 7.893 7.321 0.572 RESID 38 (K): N 122.361 122.361 120.254 2.107 RESID 38 (K): HA 4.160 4.160 4.453 -0.293 RESID 38 (K): C 175.837 175.837 176.391 -0.554 RESID 38 (K): CA 56.105 56.105 54.483 1.622 RESID 38 (K): CB 33.214 33.214 31.568 1.646 RESID 38 (K): H 7.929 7.929 7.919 0.010 RESID 39 (Y): N 120.347 120.347 126.002 -5.655 RESID 39 (Y): HA 4.570 4.570 4.516 0.054 RESID 39 (Y): C 174.325 174.325 175.160 -0.835 RESID 39 (Y): CA 57.424 57.424 57.547 -0.123 RESID 39 (Y): CB 38.609 38.609 36.696 1.913 RESID 39 (Y): H 8.020 8.020 8.449 -0.429 RESID 40 (I): N 119.688 119.688 121.381 -1.693 RESID 40 (I): HA 3.975 3.975 4.303 -0.328 RESID 40 (I): C 175.181 175.181 175.023 0.158 RESID 40 (I): CA 58.580 58.580 59.985 -1.405 RESID 40 (I): CB 39.694 39.694 40.824 -1.130 RESID 40 (I): H 8.000 8.000 7.504 0.496 RESID 41 (C): N 129.049 129.049 128.609 0.440 RESID 41 (C): HA 3.972 3.972 4.251 -0.279 RESID 41 (C): C 177.197 177.197 176.214 0.983 RESID 41 (C): CA 59.057 59.057 57.916 1.141 RESID 41 (C): CB 31.374 31.374 25.899 5.475 RESID 41 (C): H 7.990 7.990 8.707 -0.717 RESID 42 (H): N 127.633 127.633 128.279 -0.646 RESID 42 (H): HA 4.132 4.132 4.247 -0.115 RESID 42 (H): C 174.385 174.385 175.706 -1.321 RESID 42 (H): CA 57.991 57.991 57.383 0.608 RESID 42 (H): CB 28.700 28.700 29.423 -0.723 RESID 42 (H): H 8.933 8.933 8.299 0.634 RESID 43 (I): N 119.482 119.482 117.960 1.522 RESID 43 (I): HA 4.165 4.165 4.198 -0.033 RESID 43 (I): C 176.673 176.673 176.418 0.255 RESID 43 (I): CA 62.122 62.122 62.717 -0.595 RESID 43 (I): CB 38.334 38.334 39.590 -1.256 RESID 43 (I): H 8.944 8.944 7.792 1.152 RESID 44 (C): N 117.996 117.996 117.611 0.385 RESID 44 (C): HA 4.884 4.884 4.699 0.185 RESID 44 (C): C 176.008 176.008 176.283 -0.275 RESID 44 (C): CA 59.001 59.001 59.328 -0.327 RESID 44 (C): CB 31.055 31.055 28.640 2.414 RESID 44 (C): H 8.221 8.221 8.019 0.202 RESID 45 (N): N 117.410 117.410 117.465 -0.055 RESID 45 (N): HA 4.387 4.387 4.370 0.017 RESID 45 (N): C 173.893 173.893 174.164 -0.271 RESID 45 (N): CA 55.014 55.014 55.526 -0.512 RESID 45 (N): CB 37.854 37.854 37.713 0.141 RESID 45 (N): H 8.040 8.040 8.908 -0.868 RESID 46 (R): N 117.127 117.127 121.436 -4.309 RESID 46 (R): HA 4.720 4.720 4.478 0.242 RESID 46 (R): C 176.865 176.865 176.642 0.223 RESID 46 (R): CA 55.427 55.427 56.139 -0.712 RESID 46 (R): CB 34.152 34.152 30.362 3.790 RESID 46 (R): H 8.201 8.201 7.896 0.305 RESID 47 (G): N 109.334 109.334 110.648 -1.314 RESID 47 (G): C 173.670 173.670 173.834 -0.164 RESID 47 (G): CA 45.017 45.017 44.363 0.654 RESID 47 (G): H 8.902 8.902 8.818 0.084 RESID 48 (D): N 117.908 117.908 120.404 -2.496 RESID 48 (D): HA 4.700 4.700 4.521 0.179 RESID 48 (D): C 173.871 173.871 177.183 -3.312 RESID 48 (D): CA 52.409 52.409 56.153 -3.744 RESID 48 (D): CB 40.859 40.859 41.287 -0.428 RESID 48 (D): H 8.046 8.046 8.173 -0.127 RESID 49 (V): N 117.921 117.921 120.406 -2.485 RESID 49 (V): HA 3.703 3.703 4.118 -0.415 RESID 49 (V): C 177.096 177.096 175.491 1.605 RESID 49 (V): CA 62.491 62.491 61.786 0.705 RESID 49 (V): CB 29.423 29.423 30.439 -1.016 RESID 49 (V): H 8.772 8.772 8.055 0.717 RESID 50 (E): N 120.434 120.434 125.097 -4.663 RESID 50 (E): HA 3.832 3.832 4.104 -0.272 RESID 50 (E): C 178.779 178.779 178.181 0.598 RESID 50 (E): CA 59.920 59.920 59.088 0.832 RESID 50 (E): CB 29.137 29.137 29.944 -0.807 RESID 50 (E): H 9.047 9.047 7.930 1.117 RESID 51 (E): N 119.158 119.158 117.968 1.190 RESID 51 (E): HA 4.307 4.307 4.101 0.206 RESID 51 (E): C 177.358 177.358 177.100 0.258 RESID 51 (E): CA 58.256 58.256 58.569 -0.313 RESID 51 (E): CB 28.225 28.225 29.470 -1.245 RESID 51 (E): H 9.822 9.822 8.682 1.140 RESID 52 (S): N 116.430 116.430 112.876 3.554 RESID 52 (S): HA 4.716 4.716 4.622 0.094 RESID 52 (S): C 172.309 172.309 173.126 -0.817 RESID 52 (S): CA 57.745 57.745 57.708 0.037 RESID 52 (S): CB 64.494 64.494 63.715 0.779 RESID 52 (S): H 8.291 8.291 7.941 0.350 RESID 53 (M): N 121.812 121.812 121.138 0.674 RESID 53 (M): HA 4.577 4.577 4.896 -0.319 RESID 53 (M): C 174.385 174.385 174.596 -0.211 RESID 53 (M): CA 54.784 54.784 55.259 -0.475 RESID 53 (M): CB 33.410 33.410 34.761 -1.351 RESID 53 (M): H 7.648 7.648 7.355 0.293 RESID 54 (L): N 128.167 128.167 123.797 4.370 RESID 54 (L): HA 4.248 4.248 4.657 -0.409 RESID 54 (L): C 175.111 175.111 174.927 0.184 RESID 54 (L): CA 53.623 53.623 53.454 0.169 RESID 54 (L): CB 43.759 43.759 44.259 -0.500 RESID 54 (L): H 9.007 9.007 8.617 0.390 RESID 55 (L): N 122.173 122.173 120.407 1.766 RESID 55 (L): HA 4.805 4.805 5.064 -0.259 RESID 55 (L): C 176.260 176.260 175.346 0.914 RESID 55 (L): CA 53.247 53.247 53.432 -0.185 RESID 55 (L): CB 43.273 43.273 45.614 -2.341 RESID 55 (L): H 8.139 8.139 8.512 -0.373 RESID 56 (C): N 126.541 126.541 124.825 1.716 RESID 56 (C): HA 4.726 4.726 5.152 -0.426 RESID 56 (C): C 177.671 177.671 175.796 1.875 RESID 56 (C): CA 60.220 60.220 58.768 1.452 RESID 56 (C): CB 31.083 31.083 26.447 4.636 RESID 56 (C): H 8.996 8.996 8.502 0.494 RESID 57 (D): N 130.338 130.338 126.175 4.163 RESID 57 (D): HA 4.667 4.667 4.489 0.178 RESID 57 (D): C 176.159 176.159 176.829 -0.670 RESID 57 (D): CA 57.457 57.457 56.602 0.855 RESID 57 (D): CB 42.201 42.201 41.569 0.632 RESID 57 (D): H 9.373 9.373 8.318 1.055 RESID 58 (G): N 114.137 114.137 107.457 6.680 RESID 58 (G): C 174.801 174.801 174.921 -0.120 RESID 58 (G): CA 45.982 45.982 45.132 0.850 RESID 58 (G): H 10.023 10.023 8.441 1.582 RESID 59 (C): N 120.775 120.775 118.867 1.908 RESID 59 (C): HA 4.891 4.891 4.502 0.389 RESID 59 (C): C 175.564 175.564 173.999 1.565 RESID 59 (C): CA 58.741 58.741 57.496 1.245 RESID 59 (C): CB 33.079 33.079 28.235 4.844 RESID 59 (C): H 8.132 8.132 7.687 0.445 RESID 60 (D): N 119.232 119.232 121.759 -2.527 RESID 60 (D): HA 4.689 4.689 4.771 -0.082 RESID 60 (D): C 174.738 174.738 174.613 0.125 RESID 60 (D): CA 56.465 56.465 54.232 2.233 RESID 60 (D): CB 41.041 41.041 41.160 -0.119 RESID 60 (D): H 8.085 8.085 8.463 -0.378 RESID 61 (D): N 121.704 121.704 121.138 0.566 RESID 61 (D): HA 4.849 4.849 4.380 0.469 RESID 61 (D): C 175.454 175.454 174.015 1.439 RESID 61 (D): CA 55.493 55.493 53.607 1.886 RESID 61 (D): CB 42.194 42.194 42.512 -0.318 RESID 61 (D): H 8.703 8.703 8.012 0.691 RESID 62 (S): N 113.381 113.381 113.753 -0.372 RESID 62 (S): HA 5.703 5.703 5.473 0.230 RESID 62 (S): C 173.821 173.821 172.655 1.166 RESID 62 (S): CA 56.165 56.165 57.048 -0.883 RESID 62 (S): CB 65.275 65.275 66.483 -1.208 RESID 62 (S): H 8.313 8.313 7.936 0.377 RESID 63 (Y): N 120.467 120.467 120.070 0.397 RESID 63 (Y): HA 5.351 5.351 4.531 0.820 RESID 63 (Y): C 175.393 175.393 174.466 0.927 RESID 63 (Y): CA 56.687 56.687 57.239 -0.551 RESID 63 (Y): CB 44.326 44.326 42.932 1.393 RESID 63 (Y): H 8.815 8.815 8.554 0.261 RESID 64 (H): N 121.957 121.957 122.764 -0.807 RESID 64 (H): HA 4.850 4.850 4.632 0.218 RESID 64 (H): C 178.559 178.559 176.459 2.100 RESID 64 (H): CA 57.490 57.490 56.283 1.206 RESID 64 (H): CB 31.036 31.036 29.756 1.280 RESID 64 (H): H 9.276 9.276 7.995 1.281 RESID 65 (T): N 113.100 113.100 116.847 -3.747 RESID 65 (T): HA 3.603 3.603 3.909 -0.306 RESID 65 (T): C 176.824 176.824 176.033 0.791 RESID 65 (T): CA 64.805 64.805 65.143 -0.338 RESID 65 (T): CB 66.441 66.441 69.076 -2.635 RESID 65 (T): H 8.832 8.832 8.322 0.510 RESID 66 (F): N 111.288 111.288 118.216 -6.928 RESID 66 (F): HA 4.725 4.725 4.421 0.304 RESID 66 (F): C 176.846 176.846 176.270 0.576 RESID 66 (F): CA 56.215 56.215 59.264 -3.049 RESID 66 (F): CB 37.430 37.430 37.919 -0.489 RESID 66 (F): H 6.541 6.541 7.967 -1.426 RESID 67 (C): N 123.228 123.228 116.880 6.348 RESID 67 (C): HA 4.493 4.493 4.656 -0.163 RESID 67 (C): C 174.627 174.627 174.971 -0.344 RESID 67 (C): CA 62.136 62.136 56.871 5.265 RESID 67 (C): CB 30.603 30.603 25.917 4.686 RESID 67 (C): H 7.384 7.384 7.323 0.061 RESID 68 (L): N 119.645 119.645 121.361 -1.716 RESID 68 (L): HA 4.127 4.127 4.624 -0.497 RESID 68 (L): C 174.738 174.738 175.611 -0.873 RESID 68 (L): CA 55.011 55.011 53.982 1.029 RESID 68 (L): CB 44.123 44.123 44.899 -0.776 RESID 68 (L): H 6.514 6.514 7.319 -0.805 RESID 69 (L): N 119.803 119.803 121.374 -1.571 RESID 69 (L): HA 4.683 4.683 4.745 -0.062 RESID 69 (L): C 174.879 174.879 175.441 -0.562 RESID 69 (L): CA 51.217 51.217 52.551 -1.334 RESID 69 (L): CB 44.335 44.335 42.960 1.375 RESID 69 (L): H 8.050 8.050 8.225 -0.175 RESID 70 (P): HA 5.034 5.034 4.814 0.220 RESID 70 (P): CA 62.045 62.045 61.354 0.691 RESID 70 (P): CB 33.033 33.033 31.548 1.485 RESID 71 (P): HA 4.448 4.448 4.631 -0.183 RESID 71 (P): C 177.632 177.632 176.996 0.636 RESID 71 (P): CA 62.988 62.988 62.476 0.512 RESID 71 (P): CB 32.129 32.129 32.830 -0.701 RESID 72 (L): N 121.033 121.033 126.717 -5.684 RESID 72 (L): HA 4.646 4.646 4.453 0.193 RESID 72 (L): C 177.983 177.983 177.117 0.866 RESID 72 (L): CA 54.037 54.037 54.121 -0.084 RESID 72 (L): CB 43.384 43.384 39.467 3.917 RESID 72 (L): H 7.660 7.660 7.995 -0.335 RESID 73 (T): N 112.645 112.645 115.237 -2.592 RESID 73 (T): HA 4.289 4.289 4.089 0.200 RESID 73 (T): C 174.305 174.305 175.513 -1.208 RESID 73 (T): CA 62.324 62.324 64.447 -2.123 RESID 73 (T): CB 69.019 69.019 69.053 -0.034 RESID 73 (T): H 8.694 8.694 7.861 0.833 RESID 74 (S): N 114.234 114.234 117.747 -3.513 RESID 74 (S): HA 4.584 4.584 4.518 0.066 RESID 74 (S): C 172.833 172.833 173.590 -0.757 RESID 74 (S): CA 56.827 56.827 58.041 -1.214 RESID 74 (S): CB 64.678 64.678 63.213 1.465 RESID 74 (S): H 7.503 7.503 8.246 -0.743 RESID 75 (I): N 123.720 123.720 126.517 -2.797 RESID 75 (I): HA 4.079 4.079 4.281 -0.202 RESID 75 (I): C 174.819 174.819 175.107 -0.288 RESID 75 (I): CA 58.608 58.608 58.697 -0.089 RESID 75 (I): CB 37.788 37.788 38.264 -0.476 RESID 75 (I): H 8.498 8.498 8.203 0.295 RESID 76 (P): HA 4.408 4.408 4.576 -0.168 RESID 76 (P): C 176.339 176.339 176.076 0.263 RESID 76 (P): CA 63.004 63.004 62.017 0.987 RESID 76 (P): CB 32.136 32.136 31.230 0.907 RESID 77 (K): N 121.662 121.662 125.626 -3.964 RESID 77 (K): HA 4.335 4.335 4.131 0.204 RESID 77 (K): C 177.278 177.278 175.893 1.385 RESID 77 (K): CA 56.298 56.298 56.459 -0.161 RESID 77 (K): CB 32.777 32.777 31.458 1.319 RESID 77 (K): H 8.516 8.516 8.636 -0.120 RESID 78 (G): N 110.250 110.250 110.450 -0.200 RESID 78 (G): C 172.995 172.995 172.699 0.296 RESID 78 (G): CA 44.546 44.546 45.128 -0.582 RESID 78 (G): H 8.150 8.150 7.814 0.336 RESID 79 (E): N 121.820 121.820 121.273 0.547 RESID 79 (E): HA 4.369 4.369 4.287 0.083 RESID 79 (E): C 175.847 175.847 175.883 -0.036 RESID 79 (E): CA 56.977 56.977 57.166 -0.189 RESID 79 (E): CB 30.638 30.638 29.152 1.486 RESID 79 (E): H 8.342 8.342 8.409 -0.067 RESID 80 (W): N 126.690 126.690 129.071 -2.381 RESID 80 (W): HA 4.514 4.514 4.816 -0.302 RESID 80 (W): C 172.733 172.733 174.390 -1.657 RESID 80 (W): CA 59.568 59.568 56.889 2.679 RESID 80 (W): CB 30.409 30.409 31.515 -1.106 RESID 80 (W): H 9.370 9.370 8.362 1.008 RESID 81 (L): N 125.572 125.572 125.098 0.474 RESID 81 (L): HA 5.021 5.021 4.228 0.793 RESID 81 (L): C 174.617 174.617 175.189 -0.572 RESID 81 (L): CA 51.434 51.434 52.901 -1.467 RESID 81 (L): CB 44.860 44.860 43.388 1.472 RESID 81 (L): H 6.540 6.540 7.738 -1.198 RESID 82 (C): N 125.868 125.868 121.358 4.510 RESID 82 (C): HA 3.529 3.529 4.005 -0.476 RESID 82 (C): C 172.652 172.652 174.710 -2.058 RESID 82 (C): CA 56.562 56.562 54.932 1.630 RESID 82 (C): CB 29.544 29.544 26.807 2.737 RESID 82 (C): H 9.086 9.086 7.943 1.143 RESID 83 (P): HA 4.068 4.068 3.937 0.131 RESID 83 (P): C 178.541 178.541 178.531 0.010 RESID 83 (P): CA 65.267 65.267 66.232 -0.965 RESID 83 (P): CB 32.209 32.209 31.610 0.599 RESID 84 (R): N 117.140 117.140 117.367 -0.227 RESID 84 (R): HA 4.197 4.197 3.975 0.222 RESID 84 (R): C 177.983 177.983 177.821 0.162 RESID 84 (R): CA 58.537 58.537 59.285 -0.748 RESID 84 (R): CB 30.815 30.815 30.010 0.805 RESID 84 (R): H 8.041 8.041 7.804 0.237 RESID 85 (C): N 123.417 123.417 117.145 6.272 RESID 85 (C): HA 3.903 3.903 4.196 -0.293 RESID 85 (C): C 177.298 177.298 177.369 -0.071 RESID 85 (C): CA 64.168 64.168 61.972 2.196 RESID 85 (C): CB 30.038 30.038 26.071 3.967 RESID 85 (C): H 8.210 8.210 7.582 0.628 RESID 86 (V): N 118.037 118.037 119.609 -1.572 RESID 86 (V): HA 3.640 3.640 3.708 -0.068 RESID 86 (V): C 176.623 176.623 177.179 -0.556 RESID 86 (V): CA 64.508 64.508 65.558 -1.050 RESID 86 (V): CB 31.802 31.802 31.608 0.194 RESID 86 (V): H 7.951 7.951 7.538 0.413 RESID 87 (V): N 119.227 119.227 116.082 3.145 RESID 87 (V): HA 3.976 3.976 3.833 0.143 RESID 87 (V): C 176.774 176.774 176.354 0.420 RESID 87 (V): CA 63.182 63.182 64.171 -0.989 RESID 87 (V): CB 32.210 32.210 31.800 0.409 RESID 87 (V): H 7.255 7.255 7.422 -0.167 RESID 88 (E): N 122.469 122.469 119.971 2.498 RESID 88 (E): HA 4.199 4.199 4.129 0.070 RESID 88 (E): C 176.623 176.623 176.018 0.605 RESID 88 (E): CA 56.950 56.950 57.347 -0.397 RESID 88 (E): CB 30.090 30.090 29.546 0.544 RESID 88 (E): H 7.986 7.986 7.495 0.491 RESID 89 (E): N 121.343 121.343 120.058 1.285 RESID 89 (E): HA 4.189 4.189 4.011 0.178 RESID 89 (E): C 176.744 176.744 175.358 1.386 RESID 89 (E): CA 56.956 56.956 56.774 0.182 RESID 89 (E): CB 29.912 29.912 29.657 0.255 RESID 89 (E): H 8.168 8.168 8.287 -0.119 RESID 90 (V): N 120.127 120.127 120.915 -0.788 RESID 90 (V): HA 4.084 4.084 4.291 -0.207 RESID 90 (V): C 176.290 176.290 175.316 0.974 RESID 90 (V): CA 62.592 62.592 61.788 0.804 RESID 90 (V): CB 32.527 32.527 32.940 -0.413 RESID 90 (V): H 8.027 8.027 8.236 -0.209 RESID 91 (S): N 118.678 118.678 124.212 -5.534 RESID 91 (S): HA 4.439 4.439 4.454 -0.015 RESID 91 (S): C 173.932 173.932 174.537 -0.605 RESID 91 (S): CA 58.189 58.189 58.492 -0.303 RESID 91 (S): CB 63.706 63.706 63.376 0.330 RESID 91 (S): H 8.222 8.222 8.548 -0.326 RESID 92 (K): N 124.547 124.547 127.275 -2.728 RESID 92 (K): HA 4.607 4.607 4.401 0.206 RESID 92 (K): C 174.395 174.395 174.888 -0.493 RESID 92 (K): CA 54.272 54.272 55.102 -0.831 RESID 92 (K): CB 32.646 32.646 32.029 0.617 RESID 92 (K): H 8.165 8.165 8.362 -0.197 RESID 93 (P): HA 4.419 4.419 4.432 -0.013 RESID 93 (P): C 176.194 176.194 176.458 -0.264 RESID 93 (P): CA 63.418 63.418 62.994 0.424 RESID 93 (P): CB 31.896 31.896 32.116 -0.220 N HA C CA CB H RESID 3 (M): -3.415 -0.017 0.354 1.542 1.072 0.051 RESID 4 (S): -4.770 -0.119 -0.569 0.606 1.672 -0.021 RESID 5 (G): -2.194 ----- 0.792 0.328 ----- 0.253 RESID 6 (G): -0.944 ----- -0.464 0.212 ----- 0.655 RESID 7 (S): -2.647 ----- -0.046 -0.739 0.157 -0.077 RESID 8 (P): ----- -0.117 1.151 0.282 0.160 ----- RESID 9 (L): -0.401 -0.565 1.889 1.289 -1.281 0.033 RESID 10 (A): 2.312 -0.164 1.407 0.348 -0.369 -0.432 RESID 11 (T): -6.902 0.043 0.192 -0.812 0.794 -0.316 RESID 12 (G): -2.707 ----- 0.611 0.222 ----- 0.054 RESID 13 (T): -2.210 -0.104 1.307 -0.223 -0.855 0.114 RESID 14 (T): -5.329 -0.099 1.024 -0.713 0.439 -0.088 RESID 15 (A): -4.413 -0.289 0.925 1.281 0.409 -0.123 RESID 16 (N): -2.103 -0.242 0.910 0.423 -1.805 -0.057 RESID 17 (T): -2.276 -0.193 0.364 0.954 0.309 -0.209 RESID 18 (R): -1.021 -0.406 0.849 1.350 0.694 -0.179 RESID 19 (G): -0.073 ----- 0.579 -0.518 ----- 0.256 RESID 20 (A): -1.262 -0.180 0.115 0.509 -0.663 -0.102 RESID 21 (S): -0.333 0.194 -0.839 -1.139 0.373 -0.139 RESID 22 (Q): 4.177 0.047 -0.816 0.102 2.285 0.242 RESID 23 (K): 1.772 0.254 -0.684 -1.891 0.399 0.255 RESID 24 (K): 4.164 -0.040 1.187 0.250 -0.611 0.416 RESID 25 (G): 4.331 ----- -0.337 0.229 ----- 0.122 RESID 26 (G): -1.342 ----- -0.281 0.156 ----- -0.276 RESID 27 (E): -1.715 0.158 -1.011 -0.412 -0.459 0.037 RESID 28 (P): ----- -0.371 ----- 1.371 0.654 ----- RESID 29 (P): ----- -0.077 0.183 0.165 -0.272 ----- RESID 30 (A): -2.485 -0.144 0.353 0.159 0.592 0.031 RESID 31 (L): -2.921 -0.414 -0.594 1.211 -1.165 -0.241 RESID 32 (I): 2.306 -0.203 -0.144 -0.337 -0.155 0.053 RESID 33 (V): 5.668 0.024 -0.734 -2.103 0.800 -0.149 RESID 34 (D): 6.592 -0.013 -0.651 1.030 0.370 0.395 RESID 35 (P): ----- 0.006 -0.062 -0.710 0.183 ----- RESID 36 (L): 4.398 -0.094 0.797 0.824 -0.145 0.644 RESID 37 (M): 3.942 0.337 0.243 -0.596 2.716 0.572 RESID 38 (K): 2.107 -0.293 -0.554 1.622 1.646 0.010 RESID 39 (Y): -5.655 0.054 -0.835 -0.123 1.913 -0.429 RESID 40 (I): -1.693 -0.328 0.158 -1.405 -1.130 0.496 RESID 41 (C): 0.440 -0.279 0.983 1.141 5.475 -0.717 RESID 42 (H): -0.646 -0.115 -1.321 0.608 -0.723 0.634 RESID 43 (I): 1.522 -0.033 0.255 -0.595 -1.256 1.152 RESID 44 (C): 0.385 0.185 -0.275 -0.327 2.414 0.202 RESID 45 (N): -0.055 0.017 -0.271 -0.512 0.141 -0.868 RESID 46 (R): -4.309 0.242 0.223 -0.712 3.790 0.305 RESID 47 (G): -1.314 ----- -0.164 0.654 ----- 0.084 RESID 48 (D): -2.496 0.179 -3.312 -3.744 -0.428 -0.127 RESID 49 (V): -2.485 -0.415 1.605 0.705 -1.016 0.717 RESID 50 (E): -4.663 -0.272 0.598 0.832 -0.807 1.117 RESID 51 (E): 1.190 0.206 0.258 -0.313 -1.245 1.140 RESID 52 (S): 3.554 0.094 -0.817 0.037 0.779 0.350 RESID 53 (M): 0.674 -0.319 -0.211 -0.475 -1.351 0.293 RESID 54 (L): 4.370 -0.409 0.184 0.169 -0.500 0.390 RESID 55 (L): 1.766 -0.259 0.914 -0.185 -2.341 -0.373 RESID 56 (C): 1.716 -0.426 1.875 1.452 4.636 0.494 RESID 57 (D): 4.163 0.178 -0.670 0.855 0.632 1.055 RESID 58 (G): 6.680 ----- -0.120 0.850 ----- 1.582 RESID 59 (C): 1.908 0.389 1.565 1.245 4.844 0.445 RESID 60 (D): -2.527 -0.082 0.125 2.233 -0.119 -0.378 RESID 61 (D): 0.566 0.469 1.439 1.886 -0.318 0.691 RESID 62 (S): -0.372 0.230 1.166 -0.883 -1.208 0.377 RESID 63 (Y): 0.397 0.820 0.927 -0.551 1.393 0.261 RESID 64 (H): -0.807 0.218 2.100 1.206 1.280 1.281 RESID 65 (T): -3.747 -0.306 0.791 -0.338 -2.635 0.510 RESID 66 (F): -6.928 0.304 0.576 -3.049 -0.489 -1.426 RESID 67 (C): 6.348 -0.163 -0.344 5.265 4.686 0.061 RESID 68 (L): -1.716 -0.497 -0.873 1.029 -0.776 -0.805 RESID 69 (L): -1.571 -0.062 -0.562 -1.334 1.375 -0.175 RESID 70 (P): ----- 0.220 ----- 0.691 1.485 ----- RESID 71 (P): ----- -0.183 0.636 0.512 -0.701 ----- RESID 72 (L): -5.684 0.193 0.866 -0.084 3.917 -0.335 RESID 73 (T): -2.592 0.200 -1.208 -2.123 -0.034 0.833 RESID 74 (S): -3.513 0.066 -0.757 -1.214 1.465 -0.743 RESID 75 (I): -2.797 -0.202 -0.288 -0.089 -0.476 0.295 RESID 76 (P): ----- -0.168 0.263 0.987 0.907 ----- RESID 77 (K): -3.964 0.204 1.385 -0.161 1.319 -0.120 RESID 78 (G): -0.200 ----- 0.296 -0.582 ----- 0.336 RESID 79 (E): 0.547 0.083 -0.036 -0.189 1.486 -0.067 RESID 80 (W): -2.381 -0.302 -1.657 2.679 -1.106 1.008 RESID 81 (L): 0.474 0.793 -0.572 -1.467 1.472 -1.198 RESID 82 (C): 4.510 -0.476 -2.058 1.630 2.737 1.143 RESID 83 (P): ----- 0.131 0.010 -0.965 0.599 ----- RESID 84 (R): -0.227 0.222 0.162 -0.748 0.805 0.237 RESID 85 (C): 6.272 -0.293 -0.071 2.196 3.967 0.628 RESID 86 (V): -1.572 -0.068 -0.556 -1.050 0.194 0.413 RESID 87 (V): 3.145 0.143 0.420 -0.989 0.409 -0.167 RESID 88 (E): 2.498 0.070 0.605 -0.397 0.544 0.491 RESID 89 (E): 1.285 0.178 1.386 0.182 0.255 -0.119 RESID 90 (V): -0.788 -0.207 0.974 0.804 -0.413 -0.209 RESID 91 (S): -5.534 -0.015 -0.605 -0.303 0.330 -0.326 RESID 92 (K): -2.728 0.206 -0.493 -0.831 0.617 -0.197 RESID 93 (P): ----- -0.013 -0.264 0.424 -0.220 ----- DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 82 Average Difference: 0.344 +/- 3.281 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 100 Average Difference: 0.043 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 89 Average Difference: -0.133 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 92 Average Difference: -0.122 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.691 ppm Count: 83 Average Difference: -0.550 +/- 1.609 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 83 Average Difference: -0.143 +/- 0.539 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 5.042 -0.292 RESID 2 (H): CA 56.292 56.292 55.308 0.984 RESID 2 (H): CB 30.558 30.558 31.970 -1.412 RESID 2 (H): H 8.134 8.134 8.817 -0.683 RESID 3 (M): N 123.164 123.164 120.816 2.348 RESID 3 (M): HA 4.494 4.494 4.660 -0.166 RESID 3 (M): C 176.078 176.078 176.093 -0.015 RESID 3 (M): CA 55.504 55.504 55.048 0.456 RESID 3 (M): CB 32.860 32.860 33.301 -0.441 RESID 3 (M): H 8.419 8.419 8.443 -0.024 RESID 4 (S): N 117.403 117.403 116.543 0.860 RESID 4 (S): HA 4.439 4.439 4.711 -0.272 RESID 4 (S): C 175.011 175.011 175.179 -0.168 RESID 4 (S): CA 58.516 58.516 58.229 0.287 RESID 4 (S): CB 63.773 63.773 63.332 0.441 RESID 4 (S): H 8.416 8.416 8.527 -0.111 RESID 5 (G): N 111.174 111.174 114.072 -2.898 RESID 5 (G): C 174.567 174.567 174.874 -0.307 RESID 5 (G): CA 45.185 45.185 44.606 0.579 RESID 5 (G): H 8.475 8.475 8.737 -0.262 RESID 6 (G): N 108.594 108.594 110.808 -2.214 RESID 6 (G): C 173.781 173.781 173.582 0.199 RESID 6 (G): CA 44.983 44.983 44.870 0.113 RESID 6 (G): H 8.274 8.274 7.900 0.374 RESID 7 (S): N 116.558 116.558 117.644 -1.086 RESID 7 (S): C 172.995 172.995 172.939 0.056 RESID 7 (S): CA 56.387 56.387 56.039 0.348 RESID 7 (S): CB 63.508 63.508 65.365 -1.857 RESID 7 (S): H 8.220 8.220 7.568 0.652 RESID 8 (P): HA 4.454 4.454 4.709 -0.255 RESID 8 (P): C 176.864 176.864 176.270 0.594 RESID 8 (P): CA 63.349 63.349 62.441 0.908 RESID 8 (P): CB 32.010 32.010 32.325 -0.315 RESID 9 (L): N 121.497 121.497 118.605 2.892 RESID 9 (L): HA 4.304 4.304 4.577 -0.273 RESID 9 (L): C 177.237 177.237 176.860 0.377 RESID 9 (L): CA 55.023 55.023 54.968 0.055 RESID 9 (L): CB 42.353 42.353 41.945 0.408 RESID 9 (L): H 8.196 8.196 8.088 0.108 RESID 10 (A): N 124.964 124.964 126.662 -1.698 RESID 10 (A): HA 4.402 4.402 4.520 -0.118 RESID 10 (A): C 177.812 177.812 177.748 0.064 RESID 10 (A): CA 52.408 52.408 52.105 0.303 RESID 10 (A): CB 19.238 19.238 19.730 -0.492 RESID 10 (A): H 8.242 8.242 8.140 0.102 RESID 11 (T): N 112.852 112.852 120.193 -7.341 RESID 11 (T): HA 4.341 4.341 4.419 -0.078 RESID 11 (T): C 175.181 175.181 174.806 0.375 RESID 11 (T): CA 61.870 61.870 62.247 -0.377 RESID 11 (T): CB 69.622 69.622 68.268 1.354 RESID 11 (T): H 8.081 8.081 8.284 -0.203 RESID 12 (G): N 110.929 110.929 111.101 -0.172 RESID 12 (G): C 174.395 174.395 174.625 -0.230 RESID 12 (G): CA 45.376 45.376 44.676 0.700 RESID 12 (G): H 8.408 8.408 8.193 0.215 RESID 13 (T): N 113.482 113.482 114.474 -0.992 RESID 13 (T): HA 4.445 4.445 4.175 0.270 RESID 13 (T): C 174.889 174.889 175.133 -0.244 RESID 13 (T): CA 61.816 61.816 62.251 -0.435 RESID 13 (T): CB 69.812 69.812 69.345 0.467 RESID 13 (T): H 8.130 8.130 8.118 0.012 RESID 14 (T): N 116.080 116.080 120.262 -4.182 RESID 14 (T): HA 4.370 4.370 4.222 0.148 RESID 14 (T): C 174.385 174.385 174.709 -0.324 RESID 14 (T): CA 61.788 61.788 62.051 -0.263 RESID 14 (T): CB 69.696 69.696 69.799 -0.103 RESID 14 (T): H 8.199 8.199 8.338 -0.139 RESID 15 (A): N 126.054 126.054 130.341 -4.287 RESID 15 (A): HA 4.301 4.301 4.319 -0.018 RESID 15 (A): C 177.469 177.469 176.459 1.010 RESID 15 (A): CA 52.846 52.846 52.342 0.504 RESID 15 (A): CB 19.184 19.184 18.707 0.477 RESID 15 (A): H 8.349 8.349 8.438 -0.089 RESID 16 (N): N 117.718 117.718 120.827 -3.109 RESID 16 (N): HA 4.744 4.744 4.874 -0.130 RESID 16 (N): C 175.575 175.575 174.545 1.030 RESID 16 (N): CA 53.197 53.197 52.879 0.318 RESID 16 (N): CB 38.732 38.732 39.965 -1.232 RESID 16 (N): H 8.403 8.403 8.261 0.142 RESID 17 (T): N 114.153 114.153 113.737 0.416 RESID 17 (T): HA 4.312 4.312 4.581 -0.269 RESID 17 (T): C 174.799 174.799 173.058 1.741 RESID 17 (T): CA 61.973 61.973 61.974 -0.001 RESID 17 (T): CB 69.624 69.624 69.659 -0.035 RESID 17 (T): H 8.081 8.081 8.260 -0.179 RESID 18 (R): N 122.990 122.990 120.853 2.137 RESID 18 (R): HA 4.325 4.325 5.039 -0.714 RESID 18 (R): C 176.875 176.875 174.872 2.003 RESID 18 (R): CA 56.551 56.551 55.366 1.185 RESID 18 (R): CB 30.587 30.587 31.689 -1.102 RESID 18 (R): H 8.351 8.351 8.921 -0.570 RESID 19 (G): N 109.993 109.993 108.173 1.820 RESID 19 (G): C 174.002 174.002 173.014 0.988 RESID 19 (G): CA 45.314 45.314 44.344 0.970 RESID 19 (G): H 8.394 8.394 8.377 0.017 RESID 20 (A): N 123.732 123.732 126.441 -2.709 RESID 20 (A): HA 4.342 4.342 4.685 -0.343 RESID 20 (A): C 178.034 178.034 177.061 0.973 RESID 20 (A): CA 52.650 52.650 51.913 0.737 RESID 20 (A): CB 19.221 19.221 21.265 -2.044 RESID 20 (A): H 8.185 8.185 8.035 0.150 RESID 21 (S): N 114.750 114.750 117.228 -2.478 RESID 21 (S): HA 4.419 4.419 4.576 -0.157 RESID 21 (S): C 174.627 174.627 173.388 1.239 RESID 21 (S): CA 58.495 58.495 58.793 -0.298 RESID 21 (S): CB 63.697 63.697 63.284 0.413 RESID 21 (S): H 8.319 8.319 8.461 -0.142 RESID 22 (Q): N 122.092 122.092 122.323 -0.231 RESID 22 (Q): HA 4.344 4.344 4.504 -0.160 RESID 22 (Q): C 175.857 175.857 174.262 1.595 RESID 22 (Q): CA 55.775 55.775 56.604 -0.829 RESID 22 (Q): CB 29.398 29.398 29.402 -0.004 RESID 22 (Q): H 8.343 8.343 8.199 0.144 RESID 23 (K): N 122.663 122.663 124.097 -1.434 RESID 23 (K): HA 4.297 4.297 4.614 -0.317 RESID 23 (K): C 176.502 176.502 175.233 1.269 RESID 23 (K): CA 56.315 56.315 55.517 0.798 RESID 23 (K): CB 33.048 33.048 34.089 -1.041 RESID 23 (K): H 8.309 8.309 8.433 -0.124 RESID 24 (K): N 123.434 123.434 121.503 1.931 RESID 24 (K): HA 4.326 4.326 4.514 -0.188 RESID 24 (K): C 177.026 177.026 176.607 0.419 RESID 24 (K): CA 56.359 56.359 56.160 0.199 RESID 24 (K): CB 32.993 32.993 34.705 -1.712 RESID 24 (K): H 8.469 8.469 8.447 0.022 RESID 25 (G): N 110.813 110.813 110.821 -0.008 RESID 25 (G): C 174.476 174.476 174.609 -0.133 RESID 25 (G): CA 45.274 45.274 44.953 0.320 RESID 25 (G): H 8.531 8.531 8.567 -0.036 RESID 26 (G): N 108.690 108.690 110.178 -1.488 RESID 26 (G): C 173.851 173.851 173.478 0.373 RESID 26 (G): CA 45.069 45.069 44.787 0.282 RESID 26 (G): H 8.279 8.279 8.619 -0.340 RESID 27 (E): N 121.707 121.707 119.033 2.674 RESID 27 (E): HA 4.584 4.584 4.803 -0.219 RESID 27 (E): C 174.204 174.204 173.906 0.298 RESID 27 (E): CA 54.440 54.440 54.473 -0.033 RESID 27 (E): CB 29.437 29.437 31.742 -2.305 RESID 27 (E): H 8.321 8.321 8.592 -0.271 RESID 28 (P): HA 4.394 4.394 4.739 -0.345 RESID 28 (P): CA 62.811 62.811 61.481 1.330 RESID 28 (P): CB 32.158 32.158 31.555 0.603 RESID 29 (P): HA 4.397 4.397 4.522 -0.125 RESID 29 (P): C 176.462 176.462 176.151 0.311 RESID 29 (P): CA 62.844 62.844 62.464 0.380 RESID 29 (P): CB 31.961 31.961 31.666 0.295 RESID 30 (A): N 123.850 123.850 128.002 -4.152 RESID 30 (A): HA 4.274 4.274 4.460 -0.186 RESID 30 (A): C 177.368 177.368 176.893 0.475 RESID 30 (A): CA 52.257 52.257 51.973 0.284 RESID 30 (A): CB 19.237 19.237 19.058 0.179 RESID 30 (A): H 8.290 8.290 8.390 -0.100 RESID 31 (L): N 121.430 121.430 125.606 -4.176 RESID 31 (L): HA 4.333 4.333 4.577 -0.244 RESID 31 (L): C 176.804 176.804 176.320 0.484 RESID 31 (L): CA 55.015 55.015 54.225 0.790 RESID 31 (L): CB 42.444 42.444 42.149 0.295 RESID 31 (L): H 8.139 8.139 8.360 -0.221 RESID 32 (I): N 123.070 123.070 121.109 1.961 RESID 32 (I): HA 4.168 4.168 3.748 0.420 RESID 32 (I): C 175.887 175.887 175.412 0.475 RESID 32 (I): CA 60.690 60.690 61.411 -0.721 RESID 32 (I): CB 38.477 38.477 36.712 1.764 RESID 32 (I): H 8.140 8.140 8.603 -0.463 RESID 33 (V): N 124.923 124.923 124.752 0.171 RESID 33 (V): HA 4.087 4.087 4.106 -0.019 RESID 33 (V): C 175.232 175.232 175.770 -0.538 RESID 33 (V): CA 61.851 61.851 62.289 -0.438 RESID 33 (V): CB 32.920 32.920 31.508 1.412 RESID 33 (V): H 8.198 8.198 8.030 0.168 RESID 34 (D): N 125.813 125.813 125.138 0.675 RESID 34 (D): HA 4.860 4.860 4.423 0.437 RESID 34 (D): C 174.919 174.919 174.638 0.281 RESID 34 (D): CA 51.926 51.926 54.800 -2.874 RESID 34 (D): CB 41.504 41.504 40.954 0.550 RESID 34 (D): H 8.336 8.336 8.263 0.073 RESID 35 (P): HA 4.364 4.364 4.350 0.014 RESID 35 (P): C 177.091 177.091 176.841 0.250 RESID 35 (P): CA 63.514 63.514 63.871 -0.357 RESID 35 (P): CB 32.173 32.173 32.165 0.008 RESID 36 (L): N 119.977 119.977 112.904 7.073 RESID 36 (L): HA 4.256 4.256 3.968 0.288 RESID 36 (L): C 177.479 177.479 175.339 2.140 RESID 36 (L): CA 55.226 55.226 54.939 0.287 RESID 36 (L): CB 41.635 41.635 40.481 1.154 RESID 36 (L): H 8.316 8.316 7.754 0.562 RESID 37 (M): N 120.231 120.231 121.372 -1.141 RESID 37 (M): HA 4.326 4.326 4.558 -0.232 RESID 37 (M): C 175.171 175.171 175.192 -0.021 RESID 37 (M): CA 55.160 55.160 55.182 -0.022 RESID 37 (M): CB 32.514 32.514 31.959 0.555 RESID 37 (M): H 7.893 7.893 7.740 0.153 RESID 38 (K): N 122.361 122.361 124.211 -1.850 RESID 38 (K): HA 4.160 4.160 4.425 -0.265 RESID 38 (K): C 175.837 175.837 174.436 1.401 RESID 38 (K): CA 56.105 56.105 55.668 0.437 RESID 38 (K): CB 33.214 33.214 33.817 -0.603 RESID 38 (K): H 7.929 7.929 7.945 -0.016 RESID 39 (Y): N 120.347 120.347 120.636 -0.289 RESID 39 (Y): HA 4.570 4.570 4.698 -0.128 RESID 39 (Y): C 174.325 174.325 176.105 -1.780 RESID 39 (Y): CA 57.424 57.424 57.718 -0.294 RESID 39 (Y): CB 38.609 38.609 39.934 -1.325 RESID 39 (Y): H 8.020 8.020 8.394 -0.374 RESID 40 (I): N 119.688 119.688 117.397 2.291 RESID 40 (I): HA 3.975 3.975 3.855 0.120 RESID 40 (I): C 175.181 175.181 174.946 0.235 RESID 40 (I): CA 58.580 58.580 61.470 -2.890 RESID 40 (I): CB 39.694 39.694 37.902 1.792 RESID 40 (I): H 8.000 8.000 7.978 0.022 RESID 41 (C): N 129.049 129.049 125.063 3.986 RESID 41 (C): HA 3.972 3.972 4.281 -0.309 RESID 41 (C): C 177.197 177.197 176.430 0.767 RESID 41 (C): CA 59.057 59.057 58.765 0.292 RESID 41 (C): CB 31.374 31.374 27.181 4.193 RESID 41 (C): H 7.990 7.990 8.357 -0.367 RESID 42 (H): N 127.633 127.633 128.819 -1.186 RESID 42 (H): HA 4.132 4.132 4.223 -0.091 RESID 42 (H): C 174.385 174.385 175.289 -0.904 RESID 42 (H): CA 57.991 57.991 59.221 -1.230 RESID 42 (H): CB 28.700 28.700 29.875 -1.175 RESID 42 (H): H 8.933 8.933 8.526 0.407 RESID 43 (I): N 119.482 119.482 118.780 0.702 RESID 43 (I): HA 4.165 4.165 4.119 0.046 RESID 43 (I): C 176.673 176.673 176.127 0.546 RESID 43 (I): CA 62.122 62.122 62.110 0.012 RESID 43 (I): CB 38.334 38.334 39.584 -1.250 RESID 43 (I): H 8.944 8.944 7.664 1.280 RESID 44 (C): N 117.996 117.996 116.095 1.901 RESID 44 (C): HA 4.884 4.884 4.977 -0.093 RESID 44 (C): C 176.008 176.008 175.537 0.471 RESID 44 (C): CA 59.001 59.001 57.019 1.982 RESID 44 (C): CB 31.055 31.055 28.136 2.919 RESID 44 (C): H 8.221 8.221 8.041 0.180 RESID 45 (N): N 117.410 117.410 118.853 -1.443 RESID 45 (N): HA 4.387 4.387 4.341 0.046 RESID 45 (N): C 173.893 173.893 175.072 -1.179 RESID 45 (N): CA 55.014 55.014 56.545 -1.531 RESID 45 (N): CB 37.854 37.854 36.873 0.980 RESID 45 (N): H 8.040 8.040 8.338 -0.298 RESID 46 (R): N 117.127 117.127 123.246 -6.119 RESID 46 (R): HA 4.720 4.720 4.250 0.470 RESID 46 (R): C 176.865 176.865 176.850 0.015 RESID 46 (R): CA 55.427 55.427 57.145 -1.718 RESID 46 (R): CB 34.152 34.152 30.424 3.728 RESID 46 (R): H 8.201 8.201 8.170 0.031 RESID 47 (G): N 109.334 109.334 111.213 -1.879 RESID 47 (G): C 173.670 173.670 173.395 0.275 RESID 47 (G): CA 45.017 45.017 44.542 0.474 RESID 47 (G): H 8.902 8.902 8.499 0.403 RESID 48 (D): N 117.908 117.908 119.849 -1.941 RESID 48 (D): HA 4.700 4.700 4.629 0.071 RESID 48 (D): C 173.871 173.871 177.211 -3.340 RESID 48 (D): CA 52.409 52.409 55.011 -2.602 RESID 48 (D): CB 40.859 40.859 41.687 -0.828 RESID 48 (D): H 8.046 8.046 8.027 0.019 RESID 49 (V): N 117.921 117.921 121.393 -3.472 RESID 49 (V): HA 3.703 3.703 4.171 -0.468 RESID 49 (V): C 177.096 177.096 176.074 1.022 RESID 49 (V): CA 62.491 62.491 62.652 -0.161 RESID 49 (V): CB 29.423 29.423 29.653 -0.230 RESID 49 (V): H 8.772 8.772 8.355 0.417 RESID 50 (E): N 120.434 120.434 123.616 -3.182 RESID 50 (E): HA 3.832 3.832 4.194 -0.362 RESID 50 (E): C 178.779 178.779 177.643 1.136 RESID 50 (E): CA 59.920 59.920 58.693 1.227 RESID 50 (E): CB 29.137 29.137 29.910 -0.773 RESID 50 (E): H 9.047 9.047 7.940 1.107 RESID 51 (E): N 119.158 119.158 117.855 1.303 RESID 51 (E): HA 4.307 4.307 4.170 0.137 RESID 51 (E): C 177.358 177.358 177.293 0.065 RESID 51 (E): CA 58.256 58.256 58.368 -0.112 RESID 51 (E): CB 28.225 28.225 29.445 -1.220 RESID 51 (E): H 9.822 9.822 8.797 1.025 RESID 52 (S): N 116.430 116.430 114.509 1.921 RESID 52 (S): HA 4.716 4.716 4.610 0.106 RESID 52 (S): C 172.309 172.309 173.483 -1.174 RESID 52 (S): CA 57.745 57.745 58.998 -1.253 RESID 52 (S): CB 64.494 64.494 64.209 0.285 RESID 52 (S): H 8.291 8.291 7.990 0.301 RESID 53 (M): N 121.812 121.812 123.562 -1.750 RESID 53 (M): HA 4.577 4.577 4.504 0.073 RESID 53 (M): C 174.385 174.385 174.880 -0.495 RESID 53 (M): CA 54.784 54.784 55.379 -0.595 RESID 53 (M): CB 33.410 33.410 32.930 0.480 RESID 53 (M): H 7.648 7.648 7.062 0.586 RESID 54 (L): N 128.167 128.167 128.243 -0.076 RESID 54 (L): HA 4.248 4.248 4.428 -0.180 RESID 54 (L): C 175.111 175.111 175.487 -0.376 RESID 54 (L): CA 53.623 53.623 53.865 -0.242 RESID 54 (L): CB 43.759 43.759 42.555 1.204 RESID 54 (L): H 9.007 9.007 8.408 0.599 RESID 55 (L): N 122.173 122.173 124.355 -2.182 RESID 55 (L): HA 4.805 4.805 4.575 0.230 RESID 55 (L): C 176.260 176.260 175.671 0.589 RESID 55 (L): CA 53.247 53.247 53.490 -0.243 RESID 55 (L): CB 43.273 43.273 43.322 -0.049 RESID 55 (L): H 8.139 8.139 8.257 -0.118 RESID 56 (C): N 126.541 126.541 127.617 -1.076 RESID 56 (C): HA 4.726 4.726 4.801 -0.075 RESID 56 (C): C 177.671 177.671 176.041 1.630 RESID 56 (C): CA 60.220 60.220 58.603 1.617 RESID 56 (C): CB 31.083 31.083 27.261 3.822 RESID 56 (C): H 8.996 8.996 8.468 0.528 RESID 57 (D): N 130.338 130.338 128.712 1.626 RESID 57 (D): HA 4.667 4.667 4.556 0.111 RESID 57 (D): C 176.159 176.159 177.195 -1.036 RESID 57 (D): CA 57.457 57.457 56.182 1.275 RESID 57 (D): CB 42.201 42.201 41.108 1.093 RESID 57 (D): H 9.373 9.373 8.941 0.432 RESID 58 (G): N 114.137 114.137 106.259 7.878 RESID 58 (G): C 174.801 174.801 173.292 1.509 RESID 58 (G): CA 45.982 45.982 44.859 1.123 RESID 58 (G): H 10.023 10.023 8.810 1.213 RESID 59 (C): N 120.775 120.775 116.147 4.628 RESID 59 (C): HA 4.891 4.891 4.697 0.194 RESID 59 (C): C 175.564 175.564 172.517 3.047 RESID 59 (C): CA 58.741 58.741 58.029 0.712 RESID 59 (C): CB 33.079 33.079 28.460 4.619 RESID 59 (C): H 8.132 8.132 7.294 0.838 RESID 60 (D): N 119.232 119.232 120.975 -1.743 RESID 60 (D): HA 4.689 4.689 4.632 0.057 RESID 60 (D): C 174.738 174.738 176.375 -1.637 RESID 60 (D): CA 56.465 56.465 54.473 1.992 RESID 60 (D): CB 41.041 41.041 41.537 -0.496 RESID 60 (D): H 8.085 8.085 8.534 -0.449 RESID 61 (D): N 121.704 121.704 119.322 2.382 RESID 61 (D): HA 4.849 4.849 4.591 0.258 RESID 61 (D): C 175.454 175.454 174.659 0.795 RESID 61 (D): CA 55.493 55.493 55.798 -0.305 RESID 61 (D): CB 42.194 42.194 42.270 -0.076 RESID 61 (D): H 8.703 8.703 7.808 0.895 RESID 62 (S): N 113.381 113.381 116.263 -2.882 RESID 62 (S): HA 5.703 5.703 5.146 0.557 RESID 62 (S): C 173.821 173.821 172.636 1.185 RESID 62 (S): CA 56.165 56.165 57.544 -1.379 RESID 62 (S): CB 65.275 65.275 64.654 0.621 RESID 62 (S): H 8.313 8.313 8.485 -0.172 RESID 63 (Y): N 120.467 120.467 124.758 -4.291 RESID 63 (Y): HA 5.351 5.351 4.770 0.581 RESID 63 (Y): C 175.393 175.393 174.898 0.495 RESID 63 (Y): CA 56.687 56.687 56.939 -0.252 RESID 63 (Y): CB 44.326 44.326 42.406 1.920 RESID 63 (Y): H 8.815 8.815 8.760 0.055 RESID 64 (H): N 121.957 121.957 118.116 3.841 RESID 64 (H): HA 4.850 4.850 4.962 -0.112 RESID 64 (H): C 178.559 178.559 176.482 2.077 RESID 64 (H): CA 57.490 57.490 55.186 2.304 RESID 64 (H): CB 31.036 31.036 31.826 -0.790 RESID 64 (H): H 9.276 9.276 8.694 0.582 RESID 65 (T): N 113.100 113.100 114.487 -1.387 RESID 65 (T): HA 3.603 3.603 3.919 -0.316 RESID 65 (T): C 176.824 176.824 174.819 2.005 RESID 65 (T): CA 64.805 64.805 65.377 -0.572 RESID 65 (T): CB 66.441 66.441 69.296 -2.855 RESID 65 (T): H 8.832 8.832 8.225 0.607 RESID 66 (F): N 111.288 111.288 115.150 -3.862 RESID 66 (F): HA 4.725 4.725 4.896 -0.171 RESID 66 (F): C 176.846 176.846 174.330 2.516 RESID 66 (F): CA 56.215 56.215 55.483 0.732 RESID 66 (F): CB 37.430 37.430 37.036 0.394 RESID 66 (F): H 6.541 6.541 7.633 -1.092 RESID 67 (C): N 123.228 123.228 118.693 4.535 RESID 67 (C): HA 4.493 4.493 4.776 -0.283 RESID 67 (C): C 174.627 174.627 174.104 0.523 RESID 67 (C): CA 62.136 62.136 58.896 3.240 RESID 67 (C): CB 30.603 30.603 29.691 0.912 RESID 67 (C): H 7.384 7.384 8.059 -0.675 RESID 68 (L): N 119.645 119.645 120.164 -0.519 RESID 68 (L): HA 4.127 4.127 4.807 -0.680 RESID 68 (L): C 174.738 174.738 175.345 -0.607 RESID 68 (L): CA 55.011 55.011 53.696 1.315 RESID 68 (L): CB 44.123 44.123 44.541 -0.418 RESID 68 (L): H 6.514 6.514 7.776 -1.262 RESID 69 (L): N 119.803 119.803 118.162 1.641 RESID 69 (L): HA 4.683 4.683 4.967 -0.284 RESID 69 (L): C 174.879 174.879 175.077 -0.198 RESID 69 (L): CA 51.217 51.217 53.158 -1.941 RESID 69 (L): CB 44.335 44.335 42.571 1.764 RESID 69 (L): H 8.050 8.050 8.129 -0.079 RESID 70 (P): HA 5.034 5.034 4.810 0.224 RESID 70 (P): CA 62.045 62.045 61.306 0.739 RESID 70 (P): CB 33.033 33.033 31.494 1.539 RESID 71 (P): HA 4.448 4.448 4.424 0.024 RESID 71 (P): C 177.632 177.632 176.769 0.863 RESID 71 (P): CA 62.988 62.988 62.767 0.222 RESID 71 (P): CB 32.129 32.129 32.509 -0.380 RESID 72 (L): N 121.033 121.033 125.440 -4.407 RESID 72 (L): HA 4.646 4.646 4.245 0.401 RESID 72 (L): C 177.983 177.983 177.828 0.155 RESID 72 (L): CA 54.037 54.037 55.369 -1.332 RESID 72 (L): CB 43.384 43.384 40.786 2.598 RESID 72 (L): H 7.660 7.660 8.306 -0.646 RESID 73 (T): N 112.645 112.645 118.209 -5.564 RESID 73 (T): HA 4.289 4.289 4.232 0.057 RESID 73 (T): C 174.305 174.305 174.935 -0.630 RESID 73 (T): CA 62.324 62.324 63.122 -0.798 RESID 73 (T): CB 69.019 69.019 69.096 -0.077 RESID 73 (T): H 8.694 8.694 8.724 -0.030 RESID 74 (S): N 114.234 114.234 116.673 -2.439 RESID 74 (S): HA 4.584 4.584 4.616 -0.032 RESID 74 (S): C 172.833 172.833 173.415 -0.582 RESID 74 (S): CA 56.827 56.827 57.476 -0.649 RESID 74 (S): CB 64.678 64.678 65.356 -0.678 RESID 74 (S): H 7.503 7.503 7.599 -0.096 RESID 75 (I): N 123.720 123.720 123.866 -0.146 RESID 75 (I): HA 4.079 4.079 4.226 -0.147 RESID 75 (I): C 174.819 174.819 175.278 -0.459 RESID 75 (I): CA 58.608 58.608 57.473 1.135 RESID 75 (I): CB 37.788 37.788 37.257 0.531 RESID 75 (I): H 8.498 8.498 8.430 0.069 RESID 76 (P): HA 4.408 4.408 4.602 -0.194 RESID 76 (P): C 176.339 176.339 176.595 -0.256 RESID 76 (P): CA 63.004 63.004 62.513 0.492 RESID 76 (P): CB 32.136 32.136 31.006 1.130 RESID 77 (K): N 121.662 121.662 121.084 0.578 RESID 77 (K): HA 4.335 4.335 3.826 0.509 RESID 77 (K): C 177.278 177.278 176.429 0.849 RESID 77 (K): CA 56.298 56.298 58.461 -2.163 RESID 77 (K): CB 32.777 32.777 31.220 1.557 RESID 77 (K): H 8.516 8.516 8.609 -0.093 RESID 78 (G): N 110.250 110.250 107.106 3.144 RESID 78 (G): C 172.995 172.995 172.825 0.170 RESID 78 (G): CA 44.546 44.546 44.825 -0.279 RESID 78 (G): H 8.150 8.150 8.009 0.141 RESID 79 (E): N 121.820 121.820 122.196 -0.376 RESID 79 (E): HA 4.369 4.369 4.263 0.106 RESID 79 (E): C 175.847 175.847 175.039 0.808 RESID 79 (E): CA 56.977 56.977 55.416 1.560 RESID 79 (E): CB 30.638 30.638 28.235 2.402 RESID 79 (E): H 8.342 8.342 8.576 -0.234 RESID 80 (W): N 126.690 126.690 126.656 0.034 RESID 80 (W): HA 4.514 4.514 4.875 -0.361 RESID 80 (W): C 172.733 172.733 174.276 -1.543 RESID 80 (W): CA 59.568 59.568 56.754 2.814 RESID 80 (W): CB 30.409 30.409 30.624 -0.215 RESID 80 (W): H 9.370 9.370 7.960 1.410 RESID 81 (L): N 125.572 125.572 129.634 -4.062 RESID 81 (L): HA 5.021 5.021 4.273 0.748 RESID 81 (L): C 174.617 174.617 176.238 -1.621 RESID 81 (L): CA 51.434 51.434 52.993 -1.559 RESID 81 (L): CB 44.860 44.860 41.586 3.274 RESID 81 (L): H 6.540 6.540 7.938 -1.398 RESID 82 (C): N 125.868 125.868 122.422 3.446 RESID 82 (C): HA 3.529 3.529 3.673 -0.144 RESID 82 (C): C 172.652 172.652 175.685 -3.033 RESID 82 (C): CA 56.562 56.562 55.170 1.392 RESID 82 (C): CB 29.544 29.544 26.302 3.241 RESID 82 (C): H 9.086 9.086 7.899 1.187 RESID 83 (P): HA 4.068 4.068 4.029 0.039 RESID 83 (P): C 178.541 178.541 178.494 0.047 RESID 83 (P): CA 65.267 65.267 64.909 0.358 RESID 83 (P): CB 32.209 32.209 31.546 0.663 RESID 84 (R): N 117.140 117.140 118.362 -1.222 RESID 84 (R): HA 4.197 4.197 4.107 0.090 RESID 84 (R): C 177.983 177.983 177.000 0.983 RESID 84 (R): CA 58.537 58.537 58.733 -0.196 RESID 84 (R): CB 30.815 30.815 29.770 1.045 RESID 84 (R): H 8.041 8.041 8.293 -0.252 RESID 85 (C): N 123.417 123.417 114.151 9.266 RESID 85 (C): HA 3.903 3.903 4.329 -0.426 RESID 85 (C): C 177.298 177.298 175.818 1.480 RESID 85 (C): CA 64.168 64.168 60.604 3.564 RESID 85 (C): CB 30.038 30.038 27.768 2.270 RESID 85 (C): H 8.210 8.210 7.540 0.670 RESID 86 (V): N 118.037 118.037 118.111 -0.074 RESID 86 (V): HA 3.640 3.640 3.869 -0.229 RESID 86 (V): C 176.623 176.623 177.141 -0.518 RESID 86 (V): CA 64.508 64.508 64.100 0.408 RESID 86 (V): CB 31.802 31.802 32.239 -0.437 RESID 86 (V): H 7.951 7.951 7.245 0.706 RESID 87 (V): N 119.227 119.227 116.726 2.501 RESID 87 (V): HA 3.976 3.976 4.122 -0.146 RESID 87 (V): C 176.774 176.774 175.314 1.460 RESID 87 (V): CA 63.182 63.182 61.534 1.648 RESID 87 (V): CB 32.210 32.210 31.309 0.901 RESID 87 (V): H 7.255 7.255 7.593 -0.338 RESID 88 (E): N 122.469 122.469 120.447 2.022 RESID 88 (E): HA 4.199 4.199 4.295 -0.096 RESID 88 (E): C 176.623 176.623 176.626 -0.003 RESID 88 (E): CA 56.950 56.950 55.686 1.264 RESID 88 (E): CB 30.090 30.090 30.146 -0.056 RESID 88 (E): H 7.986 7.986 7.574 0.412 RESID 89 (E): N 121.343 121.343 123.333 -1.990 RESID 89 (E): HA 4.189 4.189 4.272 -0.083 RESID 89 (E): C 176.744 176.744 175.819 0.925 RESID 89 (E): CA 56.956 56.956 55.734 1.222 RESID 89 (E): CB 29.912 29.912 27.779 2.133 RESID 89 (E): H 8.168 8.168 8.910 -0.742 RESID 90 (V): N 120.127 120.127 120.666 -0.539 RESID 90 (V): HA 4.084 4.084 3.846 0.238 RESID 90 (V): C 176.290 176.290 176.338 -0.048 RESID 90 (V): CA 62.592 62.592 63.131 -0.539 RESID 90 (V): CB 32.527 32.527 31.594 0.933 RESID 90 (V): H 8.027 8.027 8.088 -0.061 RESID 91 (S): N 118.678 118.678 118.637 0.041 RESID 91 (S): HA 4.439 4.439 4.219 0.220 RESID 91 (S): C 173.932 173.932 174.722 -0.790 RESID 91 (S): CA 58.189 58.189 60.024 -1.835 RESID 91 (S): CB 63.706 63.706 63.732 -0.026 RESID 91 (S): H 8.222 8.222 8.392 -0.170 RESID 92 (K): N 124.547 124.547 122.035 2.512 RESID 92 (K): HA 4.607 4.607 4.765 -0.158 RESID 92 (K): C 174.395 174.395 173.782 0.613 RESID 92 (K): CA 54.272 54.272 53.859 0.413 RESID 92 (K): CB 32.646 32.646 33.793 -1.147 RESID 92 (K): H 8.165 8.165 7.654 0.511 RESID 93 (P): HA 4.419 4.419 4.547 -0.128 RESID 93 (P): C 176.194 176.194 176.056 0.138 RESID 93 (P): CA 63.418 63.418 63.097 0.321 RESID 93 (P): CB 31.896 31.896 30.869 1.028 N HA C CA CB H RESID 3 (M): 2.348 -0.166 -0.015 0.456 -0.441 -0.024 RESID 4 (S): 0.860 -0.272 -0.168 0.287 0.441 -0.111 RESID 5 (G): -2.898 ----- -0.307 0.579 ----- -0.262 RESID 6 (G): -2.214 ----- 0.199 0.113 ----- 0.374 RESID 7 (S): -1.086 ----- 0.056 0.348 -1.857 0.652 RESID 8 (P): ----- -0.255 0.594 0.908 -0.315 ----- RESID 9 (L): 2.892 -0.273 0.377 0.055 0.408 0.108 RESID 10 (A): -1.698 -0.118 0.064 0.303 -0.492 0.102 RESID 11 (T): -7.341 -0.078 0.375 -0.377 1.354 -0.203 RESID 12 (G): -0.172 ----- -0.230 0.700 ----- 0.215 RESID 13 (T): -0.992 0.270 -0.244 -0.435 0.467 0.012 RESID 14 (T): -4.182 0.148 -0.324 -0.263 -0.103 -0.139 RESID 15 (A): -4.287 -0.018 1.010 0.504 0.477 -0.089 RESID 16 (N): -3.109 -0.130 1.030 0.318 -1.232 0.142 RESID 17 (T): 0.416 -0.269 1.741 -0.001 -0.035 -0.179 RESID 18 (R): 2.137 -0.714 2.003 1.185 -1.102 -0.570 RESID 19 (G): 1.820 ----- 0.988 0.970 ----- 0.017 RESID 20 (A): -2.709 -0.343 0.973 0.737 -2.044 0.150 RESID 21 (S): -2.478 -0.157 1.239 -0.298 0.413 -0.142 RESID 22 (Q): -0.231 -0.160 1.595 -0.829 -0.004 0.144 RESID 23 (K): -1.434 -0.317 1.269 0.798 -1.041 -0.124 RESID 24 (K): 1.931 -0.188 0.419 0.199 -1.712 0.022 RESID 25 (G): -0.008 ----- -0.133 0.320 ----- -0.036 RESID 26 (G): -1.488 ----- 0.373 0.282 ----- -0.340 RESID 27 (E): 2.674 -0.219 0.298 -0.033 -2.305 -0.271 RESID 28 (P): ----- -0.345 ----- 1.330 0.603 ----- RESID 29 (P): ----- -0.125 0.311 0.380 0.295 ----- RESID 30 (A): -4.152 -0.186 0.475 0.284 0.179 -0.100 RESID 31 (L): -4.176 -0.244 0.484 0.790 0.295 -0.221 RESID 32 (I): 1.961 0.420 0.475 -0.721 1.764 -0.463 RESID 33 (V): 0.171 -0.019 -0.538 -0.438 1.412 0.168 RESID 34 (D): 0.675 0.437 0.281 -2.874 0.550 0.073 RESID 35 (P): ----- 0.014 0.250 -0.357 0.008 ----- RESID 36 (L): 7.073 0.288 2.140 0.287 1.154 0.562 RESID 37 (M): -1.141 -0.232 -0.021 -0.022 0.555 0.153 RESID 38 (K): -1.850 -0.265 1.401 0.437 -0.603 -0.016 RESID 39 (Y): -0.289 -0.128 -1.780 -0.294 -1.325 -0.374 RESID 40 (I): 2.291 0.120 0.235 -2.890 1.792 0.022 RESID 41 (C): 3.986 -0.309 0.767 0.292 4.193 -0.367 RESID 42 (H): -1.186 -0.091 -0.904 -1.230 -1.175 0.407 RESID 43 (I): 0.702 0.046 0.546 0.012 -1.250 1.280 RESID 44 (C): 1.901 -0.093 0.471 1.982 2.919 0.180 RESID 45 (N): -1.443 0.046 -1.179 -1.531 0.980 -0.298 RESID 46 (R): -6.119 0.470 0.015 -1.718 3.728 0.031 RESID 47 (G): -1.879 ----- 0.275 0.474 ----- 0.403 RESID 48 (D): -1.941 0.071 -3.340 -2.602 -0.828 0.019 RESID 49 (V): -3.472 -0.468 1.022 -0.161 -0.230 0.417 RESID 50 (E): -3.182 -0.362 1.136 1.227 -0.773 1.107 RESID 51 (E): 1.303 0.137 0.065 -0.112 -1.220 1.025 RESID 52 (S): 1.921 0.106 -1.174 -1.253 0.285 0.301 RESID 53 (M): -1.750 0.073 -0.495 -0.595 0.480 0.586 RESID 54 (L): -0.076 -0.180 -0.376 -0.242 1.204 0.599 RESID 55 (L): -2.182 0.230 0.589 -0.243 -0.049 -0.118 RESID 56 (C): -1.076 -0.075 1.630 1.617 3.822 0.528 RESID 57 (D): 1.626 0.111 -1.036 1.275 1.093 0.432 RESID 58 (G): 7.878 ----- 1.509 1.123 ----- 1.213 RESID 59 (C): 4.628 0.194 3.047 0.712 4.619 0.838 RESID 60 (D): -1.743 0.057 -1.637 1.992 -0.496 -0.449 RESID 61 (D): 2.382 0.258 0.795 -0.305 -0.076 0.895 RESID 62 (S): -2.882 0.557 1.185 -1.379 0.621 -0.172 RESID 63 (Y): -4.291 0.581 0.495 -0.252 1.920 0.055 RESID 64 (H): 3.841 -0.112 2.077 2.304 -0.790 0.582 RESID 65 (T): -1.387 -0.316 2.005 -0.572 -2.855 0.607 RESID 66 (F): -3.862 -0.171 2.516 0.732 0.394 -1.092 RESID 67 (C): 4.535 -0.283 0.523 3.240 0.912 -0.675 RESID 68 (L): -0.519 -0.680 -0.607 1.315 -0.418 -1.262 RESID 69 (L): 1.641 -0.284 -0.198 -1.941 1.764 -0.079 RESID 70 (P): ----- 0.224 ----- 0.739 1.539 ----- RESID 71 (P): ----- 0.024 0.863 0.222 -0.380 ----- RESID 72 (L): -4.407 0.401 0.155 -1.332 2.598 -0.646 RESID 73 (T): -5.564 0.057 -0.630 -0.798 -0.077 -0.030 RESID 74 (S): -2.439 -0.032 -0.582 -0.649 -0.678 -0.096 RESID 75 (I): -0.146 -0.147 -0.459 1.135 0.531 0.069 RESID 76 (P): ----- -0.194 -0.256 0.492 1.130 ----- RESID 77 (K): 0.578 0.509 0.849 -2.163 1.557 -0.093 RESID 78 (G): 3.144 ----- 0.170 -0.279 ----- 0.141 RESID 79 (E): -0.376 0.106 0.808 1.560 2.402 -0.234 RESID 80 (W): 0.034 -0.361 -1.543 2.814 -0.215 1.410 RESID 81 (L): -4.062 0.748 -1.621 -1.559 3.274 -1.398 RESID 82 (C): 3.446 -0.144 -3.033 1.392 3.241 1.187 RESID 83 (P): ----- 0.039 0.047 0.358 0.663 ----- RESID 84 (R): -1.222 0.090 0.983 -0.196 1.045 -0.252 RESID 85 (C): 9.266 -0.426 1.480 3.564 2.270 0.670 RESID 86 (V): -0.074 -0.229 -0.518 0.408 -0.437 0.706 RESID 87 (V): 2.501 -0.146 1.460 1.648 0.901 -0.338 RESID 88 (E): 2.022 -0.096 -0.003 1.264 -0.056 0.412 RESID 89 (E): -1.990 -0.083 0.925 1.222 2.133 -0.742 RESID 90 (V): -0.539 0.238 -0.048 -0.539 0.933 -0.061 RESID 91 (S): 0.041 0.220 -0.790 -1.835 -0.026 -0.170 RESID 92 (K): 2.512 -0.158 0.613 0.413 -1.147 0.511 RESID 93 (P): ----- -0.128 0.138 0.321 1.028 ----- DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 82 Average Difference: 0.251 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 100 Average Difference: 0.045 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 89 Average Difference: -0.288 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 92 Average Difference: -0.175 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 83 Average Difference: -0.448 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 83 Average Difference: -0.080 +/- 0.533 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.874 -0.124 RESID 2 (H): CA 56.292 56.292 56.455 -0.163 RESID 2 (H): CB 30.558 30.558 31.285 -0.727 RESID 2 (H): H 8.134 8.134 8.190 -0.056 RESID 3 (M): N 123.164 123.164 124.753 -1.589 RESID 3 (M): HA 4.494 4.494 4.410 0.084 RESID 3 (M): C 176.078 176.078 175.488 0.590 RESID 3 (M): CA 55.504 55.504 54.751 0.754 RESID 3 (M): CB 32.860 32.860 31.252 1.608 RESID 3 (M): H 8.419 8.419 7.998 0.421 RESID 4 (S): N 117.403 117.403 117.749 -0.346 RESID 4 (S): HA 4.439 4.439 4.772 -0.333 RESID 4 (S): C 175.011 175.011 175.227 -0.216 RESID 4 (S): CA 58.516 58.516 57.796 0.720 RESID 4 (S): CB 63.773 63.773 65.145 -1.372 RESID 4 (S): H 8.416 8.416 7.986 0.430 RESID 5 (G): N 111.174 111.174 112.270 -1.096 RESID 5 (G): C 174.567 174.567 175.058 -0.491 RESID 5 (G): CA 45.185 45.185 45.086 0.099 RESID 5 (G): H 8.475 8.475 8.707 -0.232 RESID 6 (G): N 108.594 108.594 109.033 -0.439 RESID 6 (G): C 173.781 173.781 174.194 -0.413 RESID 6 (G): CA 44.983 44.983 45.056 -0.073 RESID 6 (G): H 8.274 8.274 8.278 -0.004 RESID 7 (S): N 116.558 116.558 114.931 1.627 RESID 7 (S): C 172.995 172.995 172.321 0.674 RESID 7 (S): CA 56.387 56.387 55.711 0.676 RESID 7 (S): CB 63.508 63.508 65.065 -1.557 RESID 7 (S): H 8.220 8.220 8.063 0.157 RESID 8 (P): HA 4.454 4.454 4.502 -0.048 RESID 8 (P): C 176.864 176.864 175.873 0.991 RESID 8 (P): CA 63.349 63.349 62.816 0.533 RESID 8 (P): CB 32.010 32.010 30.685 1.325 RESID 9 (L): N 121.497 121.497 125.588 -4.091 RESID 9 (L): HA 4.304 4.304 4.444 -0.140 RESID 9 (L): C 177.237 177.237 176.593 0.644 RESID 9 (L): CA 55.023 55.023 54.748 0.274 RESID 9 (L): CB 42.353 42.353 40.752 1.601 RESID 9 (L): H 8.196 8.196 8.108 0.088 RESID 10 (A): N 124.964 124.964 128.859 -3.895 RESID 10 (A): HA 4.402 4.402 4.625 -0.223 RESID 10 (A): C 177.812 177.812 176.537 1.275 RESID 10 (A): CA 52.408 52.408 51.571 0.837 RESID 10 (A): CB 19.238 19.238 20.615 -1.377 RESID 10 (A): H 8.242 8.242 8.514 -0.272 RESID 11 (T): N 112.852 112.852 117.499 -4.647 RESID 11 (T): HA 4.341 4.341 4.341 0.000 RESID 11 (T): C 175.181 175.181 175.204 -0.023 RESID 11 (T): CA 61.870 61.870 62.552 -0.682 RESID 11 (T): CB 69.622 69.622 68.394 1.228 RESID 11 (T): H 8.081 8.081 8.317 -0.236 RESID 12 (G): N 110.929 110.929 111.422 -0.493 RESID 12 (G): C 174.395 174.395 174.776 -0.381 RESID 12 (G): CA 45.376 45.376 44.869 0.507 RESID 12 (G): H 8.408 8.408 8.287 0.121 RESID 13 (T): N 113.482 113.482 114.652 -1.170 RESID 13 (T): HA 4.445 4.445 4.398 0.047 RESID 13 (T): C 174.889 174.889 174.167 0.722 RESID 13 (T): CA 61.816 61.816 62.413 -0.597 RESID 13 (T): CB 69.812 69.812 69.616 0.196 RESID 13 (T): H 8.130 8.130 7.546 0.584 RESID 14 (T): N 116.080 116.080 121.628 -5.548 RESID 14 (T): HA 4.370 4.370 4.428 -0.058 RESID 14 (T): C 174.385 174.385 173.135 1.250 RESID 14 (T): CA 61.788 61.788 62.124 -0.336 RESID 14 (T): CB 69.696 69.696 69.957 -0.261 RESID 14 (T): H 8.199 8.199 8.134 0.065 RESID 15 (A): N 126.054 126.054 128.419 -2.365 RESID 15 (A): HA 4.301 4.301 4.487 -0.186 RESID 15 (A): C 177.469 177.469 177.030 0.439 RESID 15 (A): CA 52.846 52.846 51.925 0.921 RESID 15 (A): CB 19.184 19.184 19.140 0.044 RESID 15 (A): H 8.349 8.349 8.258 0.091 RESID 16 (N): N 117.718 117.718 123.685 -5.967 RESID 16 (N): HA 4.744 4.744 4.800 -0.056 RESID 16 (N): C 175.575 175.575 173.931 1.644 RESID 16 (N): CA 53.197 53.197 53.724 -0.527 RESID 16 (N): CB 38.732 38.732 39.166 -0.434 RESID 16 (N): H 8.403 8.403 8.570 -0.167 RESID 17 (T): N 114.153 114.153 114.753 -0.600 RESID 17 (T): HA 4.312 4.312 4.506 -0.194 RESID 17 (T): C 174.799 174.799 174.169 0.630 RESID 17 (T): CA 61.973 61.973 62.119 -0.146 RESID 17 (T): CB 69.624 69.624 69.609 0.015 RESID 17 (T): H 8.081 8.081 7.984 0.097 RESID 18 (R): N 122.990 122.990 124.524 -1.534 RESID 18 (R): HA 4.325 4.325 4.618 -0.293 RESID 18 (R): C 176.875 176.875 175.244 1.631 RESID 18 (R): CA 56.551 56.551 56.820 -0.269 RESID 18 (R): CB 30.587 30.587 31.250 -0.663 RESID 18 (R): H 8.351 8.351 8.541 -0.190 RESID 19 (G): N 109.993 109.993 111.677 -1.684 RESID 19 (G): C 174.002 174.002 173.202 0.800 RESID 19 (G): CA 45.314 45.314 45.040 0.274 RESID 19 (G): H 8.394 8.394 8.706 -0.312 RESID 20 (A): N 123.732 123.732 125.864 -2.132 RESID 20 (A): HA 4.342 4.342 4.718 -0.376 RESID 20 (A): C 178.034 178.034 176.327 1.707 RESID 20 (A): CA 52.650 52.650 52.800 -0.150 RESID 20 (A): CB 19.221 19.221 19.919 -0.698 RESID 20 (A): H 8.185 8.185 8.045 0.140 RESID 21 (S): N 114.750 114.750 116.932 -2.182 RESID 21 (S): HA 4.419 4.419 4.677 -0.258 RESID 21 (S): C 174.627 174.627 173.981 0.646 RESID 21 (S): CA 58.495 58.495 58.200 0.295 RESID 21 (S): CB 63.697 63.697 64.058 -0.361 RESID 21 (S): H 8.319 8.319 8.225 0.094 RESID 22 (Q): N 122.092 122.092 122.689 -0.597 RESID 22 (Q): HA 4.344 4.344 4.945 -0.601 RESID 22 (Q): C 175.857 175.857 175.678 0.179 RESID 22 (Q): CA 55.775 55.775 55.599 0.176 RESID 22 (Q): CB 29.398 29.398 30.495 -1.097 RESID 22 (Q): H 8.343 8.343 8.641 -0.298 RESID 23 (K): N 122.663 122.663 118.630 4.033 RESID 23 (K): HA 4.297 4.297 4.702 -0.405 RESID 23 (K): C 176.502 176.502 175.002 1.500 RESID 23 (K): CA 56.315 56.315 55.325 0.990 RESID 23 (K): CB 33.048 33.048 33.323 -0.275 RESID 23 (K): H 8.309 8.309 8.394 -0.085 RESID 24 (K): N 123.434 123.434 120.147 3.287 RESID 24 (K): HA 4.326 4.326 4.209 0.117 RESID 24 (K): C 177.026 177.026 175.071 1.955 RESID 24 (K): CA 56.359 56.359 56.739 -0.380 RESID 24 (K): CB 32.993 32.993 31.695 1.298 RESID 24 (K): H 8.469 8.469 8.709 -0.240 RESID 25 (G): N 110.813 110.813 110.132 0.681 RESID 25 (G): C 174.476 174.476 174.633 -0.157 RESID 25 (G): CA 45.274 45.274 45.333 -0.059 RESID 25 (G): H 8.531 8.531 8.279 0.252 RESID 26 (G): N 108.690 108.690 108.917 -0.227 RESID 26 (G): C 173.851 173.851 174.610 -0.759 RESID 26 (G): CA 45.069 45.069 44.816 0.253 RESID 26 (G): H 8.279 8.279 8.260 0.019 RESID 27 (E): N 121.707 121.707 120.796 0.911 RESID 27 (E): HA 4.584 4.584 4.406 0.178 RESID 27 (E): C 174.204 174.204 174.662 -0.458 RESID 27 (E): CA 54.440 54.440 54.158 0.282 RESID 27 (E): CB 29.437 29.437 29.563 -0.126 RESID 27 (E): H 8.321 8.321 7.933 0.388 RESID 28 (P): HA 4.394 4.394 4.825 -0.431 RESID 28 (P): CA 62.811 62.811 61.098 1.713 RESID 28 (P): CB 32.158 32.158 31.447 0.711 RESID 29 (P): HA 4.397 4.397 4.536 -0.139 RESID 29 (P): C 176.462 176.462 177.505 -1.043 RESID 29 (P): CA 62.844 62.844 62.269 0.575 RESID 29 (P): CB 31.961 31.961 32.567 -0.606 RESID 30 (A): N 123.850 123.850 125.898 -2.048 RESID 30 (A): HA 4.274 4.274 4.195 0.079 RESID 30 (A): C 177.368 177.368 178.584 -1.216 RESID 30 (A): CA 52.257 52.257 54.301 -2.044 RESID 30 (A): CB 19.237 19.237 18.704 0.533 RESID 30 (A): H 8.290 8.290 8.623 -0.333 RESID 31 (L): N 121.430 121.430 116.530 4.900 RESID 31 (L): HA 4.333 4.333 4.539 -0.206 RESID 31 (L): C 176.804 176.804 176.986 -0.182 RESID 31 (L): CA 55.015 55.015 54.333 0.682 RESID 31 (L): CB 42.444 42.444 39.877 2.567 RESID 31 (L): H 8.139 8.139 7.841 0.298 RESID 32 (I): N 123.070 123.070 115.816 7.254 RESID 32 (I): HA 4.168 4.168 3.997 0.171 RESID 32 (I): C 175.887 175.887 176.350 -0.463 RESID 32 (I): CA 60.690 60.690 63.394 -2.704 RESID 32 (I): CB 38.477 38.477 37.754 0.723 RESID 32 (I): H 8.140 8.140 7.291 0.849 RESID 33 (V): N 124.923 124.923 122.595 2.328 RESID 33 (V): HA 4.087 4.087 4.046 0.041 RESID 33 (V): C 175.232 175.232 175.154 0.078 RESID 33 (V): CA 61.851 61.851 61.799 0.052 RESID 33 (V): CB 32.920 32.920 31.850 1.070 RESID 33 (V): H 8.198 8.198 7.539 0.659 RESID 34 (D): N 125.813 125.813 127.600 -1.787 RESID 34 (D): HA 4.860 4.860 4.455 0.405 RESID 34 (D): C 174.919 174.919 174.498 0.421 RESID 34 (D): CA 51.926 51.926 53.969 -2.043 RESID 34 (D): CB 41.504 41.504 41.516 -0.012 RESID 34 (D): H 8.336 8.336 8.815 -0.479 RESID 35 (P): HA 4.364 4.364 4.711 -0.347 RESID 35 (P): C 177.091 177.091 177.006 0.085 RESID 35 (P): CA 63.514 63.514 63.163 0.350 RESID 35 (P): CB 32.173 32.173 32.272 -0.099 RESID 36 (L): N 119.977 119.977 119.273 0.704 RESID 36 (L): HA 4.256 4.256 4.333 -0.077 RESID 36 (L): C 177.479 177.479 176.070 1.409 RESID 36 (L): CA 55.226 55.226 56.190 -0.964 RESID 36 (L): CB 41.635 41.635 42.712 -1.077 RESID 36 (L): H 8.316 8.316 7.764 0.552 RESID 37 (M): N 120.231 120.231 114.753 5.478 RESID 37 (M): HA 4.326 4.326 4.537 -0.211 RESID 37 (M): C 175.171 175.171 174.966 0.205 RESID 37 (M): CA 55.160 55.160 54.737 0.423 RESID 37 (M): CB 32.514 32.514 34.366 -1.852 RESID 37 (M): H 7.893 7.893 7.452 0.441 RESID 38 (K): N 122.361 122.361 125.701 -3.340 RESID 38 (K): HA 4.160 4.160 4.321 -0.161 RESID 38 (K): C 175.837 175.837 175.579 0.258 RESID 38 (K): CA 56.105 56.105 55.775 0.330 RESID 38 (K): CB 33.214 33.214 31.323 1.891 RESID 38 (K): H 7.929 7.929 8.731 -0.802 RESID 39 (Y): N 120.347 120.347 115.155 5.192 RESID 39 (Y): HA 4.570 4.570 4.146 0.424 RESID 39 (Y): C 174.325 174.325 174.574 -0.249 RESID 39 (Y): CA 57.424 57.424 58.900 -1.476 RESID 39 (Y): CB 38.609 38.609 35.782 2.827 RESID 39 (Y): H 8.020 8.020 7.226 0.794 RESID 40 (I): N 119.688 119.688 117.665 2.023 RESID 40 (I): HA 3.975 3.975 4.040 -0.065 RESID 40 (I): C 175.181 175.181 176.287 -1.106 RESID 40 (I): CA 58.580 58.580 60.452 -1.872 RESID 40 (I): CB 39.694 39.694 38.649 1.045 RESID 40 (I): H 8.000 8.000 7.374 0.626 RESID 41 (C): N 129.049 129.049 128.866 0.183 RESID 41 (C): HA 3.972 3.972 4.025 -0.053 RESID 41 (C): C 177.197 177.197 176.187 1.010 RESID 41 (C): CA 59.057 59.057 59.063 -0.006 RESID 41 (C): CB 31.374 31.374 25.447 5.927 RESID 41 (C): H 7.990 7.990 8.939 -0.949 RESID 42 (H): N 127.633 127.633 128.923 -1.290 RESID 42 (H): HA 4.132 4.132 4.210 -0.078 RESID 42 (H): C 174.385 174.385 175.019 -0.634 RESID 42 (H): CA 57.991 57.991 57.896 0.095 RESID 42 (H): CB 28.700 28.700 29.372 -0.672 RESID 42 (H): H 8.933 8.933 8.566 0.367 RESID 43 (I): N 119.482 119.482 117.649 1.833 RESID 43 (I): HA 4.165 4.165 4.036 0.129 RESID 43 (I): C 176.673 176.673 176.498 0.175 RESID 43 (I): CA 62.122 62.122 62.401 -0.279 RESID 43 (I): CB 38.334 38.334 39.634 -1.300 RESID 43 (I): H 8.944 8.944 7.530 1.414 RESID 44 (C): N 117.996 117.996 118.206 -0.210 RESID 44 (C): HA 4.884 4.884 4.546 0.338 RESID 44 (C): C 176.008 176.008 175.472 0.536 RESID 44 (C): CA 59.001 59.001 59.258 -0.257 RESID 44 (C): CB 31.055 31.055 27.847 3.208 RESID 44 (C): H 8.221 8.221 7.966 0.255 RESID 45 (N): N 117.410 117.410 115.650 1.760 RESID 45 (N): HA 4.387 4.387 4.332 0.055 RESID 45 (N): C 173.893 173.893 175.964 -2.071 RESID 45 (N): CA 55.014 55.014 55.410 -0.397 RESID 45 (N): CB 37.854 37.854 37.253 0.601 RESID 45 (N): H 8.040 8.040 8.425 -0.385 RESID 46 (R): N 117.127 117.127 119.117 -1.990 RESID 46 (R): HA 4.720 4.720 4.496 0.224 RESID 46 (R): C 176.865 176.865 177.448 -0.583 RESID 46 (R): CA 55.427 55.427 55.823 -0.396 RESID 46 (R): CB 34.152 34.152 30.498 3.654 RESID 46 (R): H 8.201 8.201 8.384 -0.183 RESID 47 (G): N 109.334 109.334 106.595 2.739 RESID 47 (G): C 173.670 173.670 174.723 -1.053 RESID 47 (G): CA 45.017 45.017 45.561 -0.544 RESID 47 (G): H 8.902 8.902 8.114 0.788 RESID 48 (D): N 117.908 117.908 122.961 -5.053 RESID 48 (D): HA 4.700 4.700 4.252 0.448 RESID 48 (D): C 173.871 173.871 176.633 -2.762 RESID 48 (D): CA 52.409 52.409 56.286 -3.877 RESID 48 (D): CB 40.859 40.859 40.319 0.541 RESID 48 (D): H 8.046 8.046 8.172 -0.126 RESID 49 (V): N 117.921 117.921 124.040 -6.119 RESID 49 (V): HA 3.703 3.703 3.896 -0.193 RESID 49 (V): C 177.096 177.096 176.634 0.462 RESID 49 (V): CA 62.491 62.491 63.949 -1.458 RESID 49 (V): CB 29.423 29.423 31.468 -2.045 RESID 49 (V): H 8.772 8.772 8.096 0.676 RESID 50 (E): N 120.434 120.434 129.194 -8.760 RESID 50 (E): HA 3.832 3.832 4.164 -0.332 RESID 50 (E): C 178.779 178.779 178.385 0.394 RESID 50 (E): CA 59.920 59.920 58.989 0.931 RESID 50 (E): CB 29.137 29.137 29.734 -0.597 RESID 50 (E): H 9.047 9.047 8.834 0.213 RESID 51 (E): N 119.158 119.158 118.618 0.540 RESID 51 (E): HA 4.307 4.307 4.185 0.122 RESID 51 (E): C 177.358 177.358 177.336 0.022 RESID 51 (E): CA 58.256 58.256 58.155 0.101 RESID 51 (E): CB 28.225 28.225 29.479 -1.254 RESID 51 (E): H 9.822 9.822 8.569 1.253 RESID 52 (S): N 116.430 116.430 111.750 4.680 RESID 52 (S): HA 4.716 4.716 4.666 0.050 RESID 52 (S): C 172.309 172.309 173.495 -1.186 RESID 52 (S): CA 57.745 57.745 57.388 0.357 RESID 52 (S): CB 64.494 64.494 63.938 0.556 RESID 52 (S): H 8.291 8.291 8.329 -0.038 RESID 53 (M): N 121.812 121.812 124.510 -2.698 RESID 53 (M): HA 4.577 4.577 4.736 -0.159 RESID 53 (M): C 174.385 174.385 175.227 -0.842 RESID 53 (M): CA 54.784 54.784 55.512 -0.728 RESID 53 (M): CB 33.410 33.410 32.770 0.640 RESID 53 (M): H 7.648 7.648 7.220 0.428 RESID 54 (L): N 128.167 128.167 127.488 0.679 RESID 54 (L): HA 4.248 4.248 4.432 -0.184 RESID 54 (L): C 175.111 175.111 175.405 -0.294 RESID 54 (L): CA 53.623 53.623 54.037 -0.414 RESID 54 (L): CB 43.759 43.759 42.668 1.091 RESID 54 (L): H 9.007 9.007 8.490 0.517 RESID 55 (L): N 122.173 122.173 124.392 -2.219 RESID 55 (L): HA 4.805 4.805 5.179 -0.374 RESID 55 (L): C 176.260 176.260 175.615 0.645 RESID 55 (L): CA 53.247 53.247 53.094 0.153 RESID 55 (L): CB 43.273 43.273 43.654 -0.381 RESID 55 (L): H 8.139 8.139 8.229 -0.090 RESID 56 (C): N 126.541 126.541 129.223 -2.682 RESID 56 (C): HA 4.726 4.726 4.638 0.088 RESID 56 (C): C 177.671 177.671 175.845 1.826 RESID 56 (C): CA 60.220 60.220 59.081 1.139 RESID 56 (C): CB 31.083 31.083 26.768 4.314 RESID 56 (C): H 8.996 8.996 9.262 -0.266 RESID 57 (D): N 130.338 130.338 129.934 0.404 RESID 57 (D): HA 4.667 4.667 4.643 0.024 RESID 57 (D): C 176.159 176.159 176.670 -0.511 RESID 57 (D): CA 57.457 57.457 55.219 2.238 RESID 57 (D): CB 42.201 42.201 41.030 1.171 RESID 57 (D): H 9.373 9.373 8.679 0.694 RESID 58 (G): N 114.137 114.137 105.255 8.882 RESID 58 (G): C 174.801 174.801 173.695 1.106 RESID 58 (G): CA 45.982 45.982 44.607 1.375 RESID 58 (G): H 10.023 10.023 7.664 2.359 RESID 59 (C): N 120.775 120.775 115.810 4.965 RESID 59 (C): HA 4.891 4.891 4.528 0.363 RESID 59 (C): C 175.564 175.564 173.354 2.210 RESID 59 (C): CA 58.741 58.741 58.926 -0.185 RESID 59 (C): CB 33.079 33.079 29.609 3.470 RESID 59 (C): H 8.132 8.132 7.560 0.572 RESID 60 (D): N 119.232 119.232 120.919 -1.687 RESID 60 (D): HA 4.689 4.689 4.442 0.247 RESID 60 (D): C 174.738 174.738 174.269 0.469 RESID 60 (D): CA 56.465 56.465 55.564 0.901 RESID 60 (D): CB 41.041 41.041 39.356 1.685 RESID 60 (D): H 8.085 8.085 8.316 -0.231 RESID 61 (D): N 121.704 121.704 119.650 2.054 RESID 61 (D): HA 4.849 4.849 4.940 -0.091 RESID 61 (D): C 175.454 175.454 174.899 0.555 RESID 61 (D): CA 55.493 55.493 53.024 2.469 RESID 61 (D): CB 42.194 42.194 45.017 -2.824 RESID 61 (D): H 8.703 8.703 7.731 0.972 RESID 62 (S): N 113.381 113.381 119.213 -5.832 RESID 62 (S): HA 5.703 5.703 5.730 -0.027 RESID 62 (S): C 173.821 173.821 173.417 0.404 RESID 62 (S): CA 56.165 56.165 56.818 -0.653 RESID 62 (S): CB 65.275 65.275 64.212 1.063 RESID 62 (S): H 8.313 8.313 8.583 -0.270 RESID 63 (Y): N 120.467 120.467 122.637 -2.170 RESID 63 (Y): HA 5.351 5.351 4.651 0.700 RESID 63 (Y): C 175.393 175.393 175.190 0.203 RESID 63 (Y): CA 56.687 56.687 56.989 -0.302 RESID 63 (Y): CB 44.326 44.326 42.799 1.527 RESID 63 (Y): H 8.815 8.815 8.780 0.035 RESID 64 (H): N 121.957 121.957 116.578 5.379 RESID 64 (H): HA 4.850 4.850 5.331 -0.481 RESID 64 (H): C 178.559 178.559 176.728 1.831 RESID 64 (H): CA 57.490 57.490 53.561 3.929 RESID 64 (H): CB 31.036 31.036 32.668 -1.632 RESID 64 (H): H 9.276 9.276 8.294 0.982 RESID 65 (T): N 113.100 113.100 116.123 -3.023 RESID 65 (T): HA 3.603 3.603 3.895 -0.292 RESID 65 (T): C 176.824 176.824 176.130 0.694 RESID 65 (T): CA 64.805 64.805 65.799 -0.994 RESID 65 (T): CB 66.441 66.441 68.903 -2.462 RESID 65 (T): H 8.832 8.832 8.028 0.804 RESID 66 (F): N 111.288 111.288 117.216 -5.928 RESID 66 (F): HA 4.725 4.725 4.721 0.004 RESID 66 (F): C 176.846 176.846 176.037 0.809 RESID 66 (F): CA 56.215 56.215 58.280 -2.065 RESID 66 (F): CB 37.430 37.430 37.706 -0.276 RESID 66 (F): H 6.541 6.541 7.791 -1.250 RESID 67 (C): N 123.228 123.228 117.788 5.440 RESID 67 (C): HA 4.493 4.493 4.360 0.133 RESID 67 (C): C 174.627 174.627 175.640 -1.013 RESID 67 (C): CA 62.136 62.136 59.513 2.623 RESID 67 (C): CB 30.603 30.603 26.913 3.690 RESID 67 (C): H 7.384 7.384 7.683 -0.299 RESID 68 (L): N 119.645 119.645 120.890 -1.245 RESID 68 (L): HA 4.127 4.127 4.313 -0.186 RESID 68 (L): C 174.738 174.738 175.367 -0.629 RESID 68 (L): CA 55.011 55.011 55.287 -0.276 RESID 68 (L): CB 44.123 44.123 42.585 1.538 RESID 68 (L): H 6.514 6.514 7.407 -0.893 RESID 69 (L): N 119.803 119.803 119.168 0.635 RESID 69 (L): HA 4.683 4.683 5.018 -0.335 RESID 69 (L): C 174.879 174.879 175.572 -0.693 RESID 69 (L): CA 51.217 51.217 51.870 -0.653 RESID 69 (L): CB 44.335 44.335 41.737 2.598 RESID 69 (L): H 8.050 8.050 8.075 -0.025 RESID 70 (P): HA 5.034 5.034 4.747 0.287 RESID 70 (P): CA 62.045 62.045 61.787 0.258 RESID 70 (P): CB 33.033 33.033 31.532 1.501 RESID 71 (P): HA 4.448 4.448 4.681 -0.233 RESID 71 (P): C 177.632 177.632 176.860 0.772 RESID 71 (P): CA 62.988 62.988 62.438 0.550 RESID 71 (P): CB 32.129 32.129 32.741 -0.612 RESID 72 (L): N 121.033 121.033 124.320 -3.287 RESID 72 (L): HA 4.646 4.646 4.445 0.201 RESID 72 (L): C 177.983 177.983 177.311 0.672 RESID 72 (L): CA 54.037 54.037 54.396 -0.359 RESID 72 (L): CB 43.384 43.384 39.964 3.420 RESID 72 (L): H 7.660 7.660 7.928 -0.268 RESID 73 (T): N 112.645 112.645 115.020 -2.375 RESID 73 (T): HA 4.289 4.289 4.171 0.118 RESID 73 (T): C 174.305 174.305 175.288 -0.983 RESID 73 (T): CA 62.324 62.324 63.800 -1.476 RESID 73 (T): CB 69.019 69.019 69.094 -0.075 RESID 73 (T): H 8.694 8.694 7.830 0.864 RESID 74 (S): N 114.234 114.234 117.491 -3.257 RESID 74 (S): HA 4.584 4.584 4.597 -0.013 RESID 74 (S): C 172.833 172.833 173.857 -1.024 RESID 74 (S): CA 56.827 56.827 57.938 -1.111 RESID 74 (S): CB 64.678 64.678 64.179 0.499 RESID 74 (S): H 7.503 7.503 7.984 -0.481 RESID 75 (I): N 123.720 123.720 128.611 -4.891 RESID 75 (I): HA 4.079 4.079 4.228 -0.149 RESID 75 (I): C 174.819 174.819 174.475 0.344 RESID 75 (I): CA 58.608 58.608 59.257 -0.648 RESID 75 (I): CB 37.788 37.788 37.411 0.377 RESID 75 (I): H 8.498 8.498 8.304 0.194 RESID 76 (P): HA 4.408 4.408 4.488 -0.080 RESID 76 (P): C 176.339 176.339 176.424 -0.085 RESID 76 (P): CA 63.004 63.004 62.964 0.040 RESID 76 (P): CB 32.136 32.136 32.352 -0.216 RESID 77 (K): N 121.662 121.662 125.549 -3.887 RESID 77 (K): HA 4.335 4.335 4.165 0.170 RESID 77 (K): C 177.278 177.278 177.656 -0.378 RESID 77 (K): CA 56.298 56.298 56.624 -0.326 RESID 77 (K): CB 32.777 32.777 31.762 1.015 RESID 77 (K): H 8.516 8.516 8.643 -0.127 RESID 78 (G): N 110.250 110.250 115.965 -5.715 RESID 78 (G): C 172.995 172.995 174.548 -1.553 RESID 78 (G): CA 44.546 44.546 45.895 -1.349 RESID 78 (G): H 8.150 8.150 8.555 -0.405 RESID 79 (E): N 121.820 121.820 126.412 -4.592 RESID 79 (E): HA 4.369 4.369 4.227 0.142 RESID 79 (E): C 175.847 175.847 175.847 0.000 RESID 79 (E): CA 56.977 56.977 56.276 0.701 RESID 79 (E): CB 30.638 30.638 28.282 2.356 RESID 79 (E): H 8.342 8.342 8.117 0.225 RESID 80 (W): N 126.690 126.690 127.618 -0.928 RESID 80 (W): HA 4.514 4.514 4.874 -0.360 RESID 80 (W): C 172.733 172.733 173.934 -1.201 RESID 80 (W): CA 59.568 59.568 56.110 3.458 RESID 80 (W): CB 30.409 30.409 31.599 -1.190 RESID 80 (W): H 9.370 9.370 8.201 1.169 RESID 81 (L): N 125.572 125.572 126.517 -0.945 RESID 81 (L): HA 5.021 5.021 4.194 0.827 RESID 81 (L): C 174.617 174.617 175.689 -1.072 RESID 81 (L): CA 51.434 51.434 52.601 -1.167 RESID 81 (L): CB 44.860 44.860 43.222 1.637 RESID 81 (L): H 6.540 6.540 7.849 -1.309 RESID 82 (C): N 125.868 125.868 121.289 4.579 RESID 82 (C): HA 3.529 3.529 3.582 -0.053 RESID 82 (C): C 172.652 172.652 174.969 -2.317 RESID 82 (C): CA 56.562 56.562 55.260 1.302 RESID 82 (C): CB 29.544 29.544 26.162 3.382 RESID 82 (C): H 9.086 9.086 7.790 1.296 RESID 83 (P): HA 4.068 4.068 4.036 0.032 RESID 83 (P): C 178.541 178.541 178.382 0.159 RESID 83 (P): CA 65.267 65.267 65.489 -0.222 RESID 83 (P): CB 32.209 32.209 31.633 0.577 RESID 84 (R): N 117.140 117.140 115.795 1.345 RESID 84 (R): HA 4.197 4.197 4.183 0.014 RESID 84 (R): C 177.983 177.983 177.614 0.369 RESID 84 (R): CA 58.537 58.537 58.480 0.057 RESID 84 (R): CB 30.815 30.815 29.846 0.969 RESID 84 (R): H 8.041 8.041 8.457 -0.416 RESID 85 (C): N 123.417 123.417 116.980 6.437 RESID 85 (C): HA 3.903 3.903 4.259 -0.356 RESID 85 (C): C 177.298 177.298 176.725 0.573 RESID 85 (C): CA 64.168 64.168 61.659 2.509 RESID 85 (C): CB 30.038 30.038 26.547 3.491 RESID 85 (C): H 8.210 8.210 7.622 0.588 RESID 86 (V): N 118.037 118.037 119.684 -1.647 RESID 86 (V): HA 3.640 3.640 3.687 -0.047 RESID 86 (V): C 176.623 176.623 177.075 -0.452 RESID 86 (V): CA 64.508 64.508 66.044 -1.536 RESID 86 (V): CB 31.802 31.802 32.039 -0.237 RESID 86 (V): H 7.951 7.951 7.747 0.204 RESID 87 (V): N 119.227 119.227 116.576 2.651 RESID 87 (V): HA 3.976 3.976 4.016 -0.040 RESID 87 (V): C 176.774 176.774 174.946 1.828 RESID 87 (V): CA 63.182 63.182 61.713 1.469 RESID 87 (V): CB 32.210 32.210 32.304 -0.094 RESID 87 (V): H 7.255 7.255 7.717 -0.462 RESID 88 (E): N 122.469 122.469 116.907 5.562 RESID 88 (E): HA 4.199 4.199 3.991 0.208 RESID 88 (E): C 176.623 176.623 176.423 0.200 RESID 88 (E): CA 56.950 56.950 57.616 -0.666 RESID 88 (E): CB 30.090 30.090 29.252 0.838 RESID 88 (E): H 7.986 7.986 7.745 0.241 RESID 89 (E): N 121.343 121.343 120.492 0.851 RESID 89 (E): HA 4.189 4.189 4.309 -0.120 RESID 89 (E): C 176.744 176.744 176.508 0.236 RESID 89 (E): CA 56.956 56.956 56.240 0.716 RESID 89 (E): CB 29.912 29.912 28.803 1.109 RESID 89 (E): H 8.168 8.168 8.464 -0.296 RESID 90 (V): N 120.127 120.127 126.849 -6.722 RESID 90 (V): HA 4.084 4.084 4.025 0.059 RESID 90 (V): C 176.290 176.290 175.520 0.770 RESID 90 (V): CA 62.592 62.592 61.996 0.596 RESID 90 (V): CB 32.527 32.527 30.229 2.298 RESID 90 (V): H 8.027 8.027 8.125 -0.098 RESID 91 (S): N 118.678 118.678 121.171 -2.493 RESID 91 (S): HA 4.439 4.439 4.400 0.039 RESID 91 (S): C 173.932 173.932 174.779 -0.847 RESID 91 (S): CA 58.189 58.189 58.864 -0.675 RESID 91 (S): CB 63.706 63.706 63.766 -0.060 RESID 91 (S): H 8.222 8.222 7.810 0.412 RESID 92 (K): N 124.547 124.547 125.933 -1.386 RESID 92 (K): HA 4.607 4.607 4.381 0.226 RESID 92 (K): C 174.395 174.395 175.373 -0.978 RESID 92 (K): CA 54.272 54.272 55.638 -1.365 RESID 92 (K): CB 32.646 32.646 32.021 0.625 RESID 92 (K): H 8.165 8.165 8.494 -0.329 RESID 93 (P): HA 4.419 4.419 4.540 -0.121 RESID 93 (P): C 176.194 176.194 175.938 0.256 RESID 93 (P): CA 63.418 63.418 62.816 0.602 RESID 93 (P): CB 31.896 31.896 30.842 1.054 N HA C CA CB H RESID 3 (M): -1.589 0.084 0.590 0.754 1.608 0.421 RESID 4 (S): -0.346 -0.333 -0.216 0.720 -1.372 0.430 RESID 5 (G): -1.096 ----- -0.491 0.099 ----- -0.232 RESID 6 (G): -0.439 ----- -0.413 -0.073 ----- -0.004 RESID 7 (S): 1.627 ----- 0.674 0.676 -1.557 0.157 RESID 8 (P): ----- -0.048 0.991 0.533 1.325 ----- RESID 9 (L): -4.091 -0.140 0.644 0.274 1.601 0.088 RESID 10 (A): -3.895 -0.223 1.275 0.837 -1.377 -0.272 RESID 11 (T): -4.647 0.000 -0.023 -0.682 1.228 -0.236 RESID 12 (G): -0.493 ----- -0.381 0.507 ----- 0.121 RESID 13 (T): -1.170 0.047 0.722 -0.597 0.196 0.584 RESID 14 (T): -5.548 -0.058 1.250 -0.336 -0.261 0.065 RESID 15 (A): -2.365 -0.186 0.439 0.921 0.044 0.091 RESID 16 (N): -5.967 -0.056 1.644 -0.527 -0.434 -0.167 RESID 17 (T): -0.600 -0.194 0.630 -0.146 0.015 0.097 RESID 18 (R): -1.534 -0.293 1.631 -0.269 -0.663 -0.190 RESID 19 (G): -1.684 ----- 0.800 0.274 ----- -0.312 RESID 20 (A): -2.132 -0.376 1.707 -0.150 -0.698 0.140 RESID 21 (S): -2.182 -0.258 0.646 0.295 -0.361 0.094 RESID 22 (Q): -0.597 -0.601 0.179 0.176 -1.097 -0.298 RESID 23 (K): 4.033 -0.405 1.500 0.990 -0.275 -0.085 RESID 24 (K): 3.287 0.117 1.955 -0.380 1.298 -0.240 RESID 25 (G): 0.681 ----- -0.157 -0.059 ----- 0.252 RESID 26 (G): -0.227 ----- -0.759 0.253 ----- 0.019 RESID 27 (E): 0.911 0.178 -0.458 0.282 -0.126 0.388 RESID 28 (P): ----- -0.431 ----- 1.713 0.711 ----- RESID 29 (P): ----- -0.139 -1.043 0.575 -0.606 ----- RESID 30 (A): -2.048 0.079 -1.216 -2.044 0.533 -0.333 RESID 31 (L): 4.900 -0.206 -0.182 0.682 2.567 0.298 RESID 32 (I): 7.254 0.171 -0.463 -2.704 0.723 0.849 RESID 33 (V): 2.328 0.041 0.078 0.052 1.070 0.659 RESID 34 (D): -1.787 0.405 0.421 -2.043 -0.012 -0.479 RESID 35 (P): ----- -0.347 0.085 0.350 -0.099 ----- RESID 36 (L): 0.704 -0.077 1.409 -0.964 -1.077 0.552 RESID 37 (M): 5.478 -0.211 0.205 0.423 -1.852 0.441 RESID 38 (K): -3.340 -0.161 0.258 0.330 1.891 -0.802 RESID 39 (Y): 5.192 0.424 -0.249 -1.476 2.827 0.794 RESID 40 (I): 2.023 -0.065 -1.106 -1.872 1.045 0.626 RESID 41 (C): 0.183 -0.053 1.010 -0.006 5.927 -0.949 RESID 42 (H): -1.290 -0.078 -0.634 0.095 -0.672 0.367 RESID 43 (I): 1.833 0.129 0.175 -0.279 -1.300 1.414 RESID 44 (C): -0.210 0.338 0.536 -0.257 3.208 0.255 RESID 45 (N): 1.760 0.055 -2.071 -0.397 0.601 -0.385 RESID 46 (R): -1.990 0.224 -0.583 -0.396 3.654 -0.183 RESID 47 (G): 2.739 ----- -1.053 -0.544 ----- 0.788 RESID 48 (D): -5.053 0.448 -2.762 -3.877 0.541 -0.126 RESID 49 (V): -6.119 -0.193 0.462 -1.458 -2.045 0.676 RESID 50 (E): -8.760 -0.332 0.394 0.931 -0.597 0.213 RESID 51 (E): 0.540 0.122 0.022 0.101 -1.254 1.253 RESID 52 (S): 4.680 0.050 -1.186 0.357 0.556 -0.038 RESID 53 (M): -2.698 -0.159 -0.842 -0.728 0.640 0.428 RESID 54 (L): 0.679 -0.184 -0.294 -0.414 1.091 0.517 RESID 55 (L): -2.219 -0.374 0.645 0.153 -0.381 -0.090 RESID 56 (C): -2.682 0.088 1.826 1.139 4.314 -0.266 RESID 57 (D): 0.404 0.024 -0.511 2.238 1.171 0.694 RESID 58 (G): 8.882 ----- 1.106 1.375 ----- 2.359 RESID 59 (C): 4.965 0.363 2.210 -0.185 3.470 0.572 RESID 60 (D): -1.687 0.247 0.469 0.901 1.685 -0.231 RESID 61 (D): 2.054 -0.091 0.555 2.469 -2.824 0.972 RESID 62 (S): -5.832 -0.027 0.404 -0.653 1.063 -0.270 RESID 63 (Y): -2.170 0.700 0.203 -0.302 1.527 0.035 RESID 64 (H): 5.379 -0.481 1.831 3.929 -1.632 0.982 RESID 65 (T): -3.023 -0.292 0.694 -0.994 -2.462 0.804 RESID 66 (F): -5.928 0.004 0.809 -2.065 -0.276 -1.250 RESID 67 (C): 5.440 0.133 -1.013 2.623 3.690 -0.299 RESID 68 (L): -1.245 -0.186 -0.629 -0.276 1.538 -0.893 RESID 69 (L): 0.635 -0.335 -0.693 -0.653 2.598 -0.025 RESID 70 (P): ----- 0.287 ----- 0.258 1.501 ----- RESID 71 (P): ----- -0.233 0.772 0.550 -0.612 ----- RESID 72 (L): -3.287 0.201 0.672 -0.359 3.420 -0.268 RESID 73 (T): -2.375 0.118 -0.983 -1.476 -0.075 0.864 RESID 74 (S): -3.257 -0.013 -1.024 -1.111 0.499 -0.481 RESID 75 (I): -4.891 -0.149 0.344 -0.648 0.377 0.194 RESID 76 (P): ----- -0.080 -0.085 0.040 -0.216 ----- RESID 77 (K): -3.887 0.170 -0.378 -0.326 1.015 -0.127 RESID 78 (G): -5.715 ----- -1.553 -1.349 ----- -0.405 RESID 79 (E): -4.592 0.142 0.000 0.701 2.356 0.225 RESID 80 (W): -0.928 -0.360 -1.201 3.458 -1.190 1.169 RESID 81 (L): -0.945 0.827 -1.072 -1.167 1.637 -1.309 RESID 82 (C): 4.579 -0.053 -2.317 1.302 3.382 1.296 RESID 83 (P): ----- 0.032 0.159 -0.222 0.577 ----- RESID 84 (R): 1.345 0.014 0.369 0.057 0.969 -0.416 RESID 85 (C): 6.437 -0.356 0.573 2.509 3.491 0.588 RESID 86 (V): -1.647 -0.047 -0.452 -1.536 -0.237 0.204 RESID 87 (V): 2.651 -0.040 1.828 1.469 -0.094 -0.462 RESID 88 (E): 5.562 0.208 0.200 -0.666 0.838 0.241 RESID 89 (E): 0.851 -0.120 0.236 0.716 1.109 -0.296 RESID 90 (V): -6.722 0.059 0.770 0.596 2.298 -0.098 RESID 91 (S): -2.493 0.039 -0.847 -0.675 -0.060 0.412 RESID 92 (K): -1.386 0.226 -0.978 -1.365 0.625 -0.329 RESID 93 (P): ----- -0.121 0.256 0.602 1.054 ----- DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 82 Average Difference: 0.497 +/- 3.610 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 100 Average Difference: 0.006 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 89 Average Difference: -0.101 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 92 Average Difference: -0.015 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 83 Average Difference: -0.634 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 83 Average Difference: -0.142 +/- 0.594 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.548 0.202 RESID 2 (H): CA 56.292 56.292 55.891 0.401 RESID 2 (H): CB 30.558 30.558 28.580 1.978 RESID 2 (H): H 8.134 8.134 8.089 0.045 RESID 3 (M): N 123.164 123.164 124.100 -0.936 RESID 3 (M): HA 4.494 4.494 4.501 -0.007 RESID 3 (M): C 176.078 176.078 177.208 -1.130 RESID 3 (M): CA 55.504 55.504 55.387 0.117 RESID 3 (M): CB 32.860 32.860 33.350 -0.490 RESID 3 (M): H 8.419 8.419 8.067 0.352 RESID 4 (S): N 117.403 117.403 119.090 -1.687 RESID 4 (S): HA 4.439 4.439 4.403 0.036 RESID 4 (S): C 175.011 175.011 175.257 -0.246 RESID 4 (S): CA 58.516 58.516 58.703 -0.187 RESID 4 (S): CB 63.773 63.773 62.732 1.041 RESID 4 (S): H 8.416 8.416 8.763 -0.347 RESID 5 (G): N 111.174 111.174 111.212 -0.038 RESID 5 (G): C 174.567 174.567 174.946 -0.379 RESID 5 (G): CA 45.185 45.185 44.856 0.329 RESID 5 (G): H 8.475 8.475 8.146 0.329 RESID 6 (G): N 108.594 108.594 110.263 -1.669 RESID 6 (G): C 173.781 173.781 174.449 -0.668 RESID 6 (G): CA 44.983 44.983 44.487 0.496 RESID 6 (G): H 8.274 8.274 8.115 0.159 RESID 7 (S): N 116.558 116.558 119.354 -2.796 RESID 7 (S): C 172.995 172.995 173.581 -0.586 RESID 7 (S): CA 56.387 56.387 56.675 -0.288 RESID 7 (S): CB 63.508 63.508 63.108 0.400 RESID 7 (S): H 8.220 8.220 7.785 0.435 RESID 8 (P): HA 4.454 4.454 4.383 0.071 RESID 8 (P): C 176.864 176.864 175.886 0.978 RESID 8 (P): CA 63.349 63.349 63.362 -0.013 RESID 8 (P): CB 32.010 32.010 30.891 1.119 RESID 9 (L): N 121.497 121.497 123.928 -2.431 RESID 9 (L): HA 4.304 4.304 4.725 -0.421 RESID 9 (L): C 177.237 177.237 176.555 0.682 RESID 9 (L): CA 55.023 55.023 53.798 1.224 RESID 9 (L): CB 42.353 42.353 41.989 0.364 RESID 9 (L): H 8.196 8.196 8.005 0.191 RESID 10 (A): N 124.964 124.964 128.104 -3.140 RESID 10 (A): HA 4.402 4.402 4.499 -0.097 RESID 10 (A): C 177.812 177.812 177.959 -0.147 RESID 10 (A): CA 52.408 52.408 51.811 0.597 RESID 10 (A): CB 19.238 19.238 18.981 0.257 RESID 10 (A): H 8.242 8.242 8.631 -0.389 RESID 11 (T): N 112.852 112.852 121.374 -8.522 RESID 11 (T): HA 4.341 4.341 4.254 0.087 RESID 11 (T): C 175.181 175.181 175.565 -0.384 RESID 11 (T): CA 61.870 61.870 62.829 -0.959 RESID 11 (T): CB 69.622 69.622 68.271 1.351 RESID 11 (T): H 8.081 8.081 8.672 -0.591 RESID 12 (G): N 110.929 110.929 113.979 -3.050 RESID 12 (G): C 174.395 174.395 173.823 0.572 RESID 12 (G): CA 45.376 45.376 44.573 0.803 RESID 12 (G): H 8.408 8.408 8.345 0.063 RESID 13 (T): N 113.482 113.482 117.446 -3.964 RESID 13 (T): HA 4.445 4.445 4.257 0.188 RESID 13 (T): C 174.889 174.889 174.226 0.663 RESID 13 (T): CA 61.816 61.816 63.238 -1.422 RESID 13 (T): CB 69.812 69.812 68.124 1.688 RESID 13 (T): H 8.130 8.130 7.531 0.599 RESID 14 (T): N 116.080 116.080 120.749 -4.669 RESID 14 (T): HA 4.370 4.370 4.674 -0.304 RESID 14 (T): C 174.385 174.385 173.706 0.679 RESID 14 (T): CA 61.788 61.788 60.623 1.165 RESID 14 (T): CB 69.696 69.696 70.610 -0.914 RESID 14 (T): H 8.199 8.199 7.893 0.306 RESID 15 (A): N 126.054 126.054 126.759 -0.705 RESID 15 (A): HA 4.301 4.301 4.581 -0.280 RESID 15 (A): C 177.469 177.469 177.450 0.019 RESID 15 (A): CA 52.846 52.846 52.171 0.675 RESID 15 (A): CB 19.184 19.184 19.489 -0.305 RESID 15 (A): H 8.349 8.349 8.257 0.092 RESID 16 (N): N 117.718 117.718 116.706 1.012 RESID 16 (N): HA 4.744 4.744 4.706 0.038 RESID 16 (N): C 175.575 175.575 174.926 0.649 RESID 16 (N): CA 53.197 53.197 52.960 0.237 RESID 16 (N): CB 38.732 38.732 37.948 0.784 RESID 16 (N): H 8.403 8.403 8.113 0.290 RESID 17 (T): N 114.153 114.153 113.494 0.659 RESID 17 (T): HA 4.312 4.312 4.202 0.110 RESID 17 (T): C 174.799 174.799 174.751 0.048 RESID 17 (T): CA 61.973 61.973 63.063 -1.090 RESID 17 (T): CB 69.624 69.624 67.661 1.963 RESID 17 (T): H 8.081 8.081 8.049 0.032 RESID 18 (R): N 122.990 122.990 126.780 -3.790 RESID 18 (R): HA 4.325 4.325 4.409 -0.084 RESID 18 (R): C 176.875 176.875 178.067 -1.192 RESID 18 (R): CA 56.551 56.551 57.960 -1.409 RESID 18 (R): CB 30.587 30.587 30.602 -0.015 RESID 18 (R): H 8.351 8.351 7.947 0.404 RESID 19 (G): N 109.993 109.993 107.508 2.485 RESID 19 (G): C 174.002 174.002 174.643 -0.641 RESID 19 (G): CA 45.314 45.314 45.560 -0.246 RESID 19 (G): H 8.394 8.394 8.630 -0.236 RESID 20 (A): N 123.732 123.732 121.215 2.517 RESID 20 (A): HA 4.342 4.342 4.494 -0.152 RESID 20 (A): C 178.034 178.034 177.356 0.678 RESID 20 (A): CA 52.650 52.650 51.776 0.874 RESID 20 (A): CB 19.221 19.221 18.696 0.525 RESID 20 (A): H 8.185 8.185 7.849 0.336 RESID 21 (S): N 114.750 114.750 116.614 -1.864 RESID 21 (S): HA 4.419 4.419 4.295 0.124 RESID 21 (S): C 174.627 174.627 175.132 -0.505 RESID 21 (S): CA 58.495 58.495 58.433 0.062 RESID 21 (S): CB 63.697 63.697 62.863 0.834 RESID 21 (S): H 8.319 8.319 7.598 0.721 RESID 22 (Q): N 122.092 122.092 126.518 -4.426 RESID 22 (Q): HA 4.344 4.344 4.108 0.236 RESID 22 (Q): C 175.857 175.857 176.694 -0.837 RESID 22 (Q): CA 55.775 55.775 56.919 -1.143 RESID 22 (Q): CB 29.398 29.398 28.121 1.277 RESID 22 (Q): H 8.343 8.343 8.818 -0.475 RESID 23 (K): N 122.663 122.663 120.600 2.063 RESID 23 (K): HA 4.297 4.297 4.183 0.114 RESID 23 (K): C 176.502 176.502 177.088 -0.586 RESID 23 (K): CA 56.315 56.315 57.855 -1.540 RESID 23 (K): CB 33.048 33.048 32.781 0.268 RESID 23 (K): H 8.309 8.309 8.211 0.098 RESID 24 (K): N 123.434 123.434 118.998 4.436 RESID 24 (K): HA 4.326 4.326 4.526 -0.200 RESID 24 (K): C 177.026 177.026 175.296 1.730 RESID 24 (K): CA 56.359 56.359 56.202 0.157 RESID 24 (K): CB 32.993 32.993 33.181 -0.188 RESID 24 (K): H 8.469 8.469 7.581 0.888 RESID 25 (G): N 110.813 110.813 109.059 1.754 RESID 25 (G): C 174.476 174.476 174.762 -0.286 RESID 25 (G): CA 45.274 45.274 44.387 0.887 RESID 25 (G): H 8.531 8.531 8.197 0.334 RESID 26 (G): N 108.690 108.690 108.143 0.547 RESID 26 (G): C 173.851 173.851 174.323 -0.472 RESID 26 (G): CA 45.069 45.069 44.417 0.652 RESID 26 (G): H 8.279 8.279 8.346 -0.067 RESID 27 (E): N 121.707 121.707 121.307 0.400 RESID 27 (E): HA 4.584 4.584 4.517 0.067 RESID 27 (E): C 174.204 174.204 175.122 -0.918 RESID 27 (E): CA 54.440 54.440 55.396 -0.956 RESID 27 (E): CB 29.437 29.437 29.729 -0.292 RESID 27 (E): H 8.321 8.321 8.519 -0.198 RESID 28 (P): HA 4.394 4.394 4.770 -0.376 RESID 28 (P): CA 62.811 62.811 61.719 1.092 RESID 28 (P): CB 32.158 32.158 31.920 0.238 RESID 29 (P): HA 4.397 4.397 4.755 -0.358 RESID 29 (P): C 176.462 176.462 175.532 0.930 RESID 29 (P): CA 62.844 62.844 62.184 0.660 RESID 29 (P): CB 31.961 31.961 33.618 -1.657 RESID 30 (A): N 123.850 123.850 118.867 4.983 RESID 30 (A): HA 4.274 4.274 4.483 -0.209 RESID 30 (A): C 177.368 177.368 178.944 -1.576 RESID 30 (A): CA 52.257 52.257 52.280 -0.023 RESID 30 (A): CB 19.237 19.237 20.657 -1.420 RESID 30 (A): H 8.290 8.290 8.431 -0.141 RESID 31 (L): N 121.430 121.430 115.351 6.079 RESID 31 (L): HA 4.333 4.333 3.866 0.467 RESID 31 (L): C 176.804 176.804 175.909 0.895 RESID 31 (L): CA 55.015 55.015 56.709 -1.694 RESID 31 (L): CB 42.444 42.444 40.840 1.604 RESID 31 (L): H 8.139 8.139 8.184 -0.045 RESID 32 (I): N 123.070 123.070 123.694 -0.624 RESID 32 (I): HA 4.168 4.168 3.963 0.205 RESID 32 (I): C 175.887 175.887 176.827 -0.940 RESID 32 (I): CA 60.690 60.690 62.950 -2.260 RESID 32 (I): CB 38.477 38.477 37.592 0.886 RESID 32 (I): H 8.140 8.140 7.633 0.507 RESID 33 (V): N 124.923 124.923 124.395 0.528 RESID 33 (V): HA 4.087 4.087 3.774 0.313 RESID 33 (V): C 175.232 175.232 174.577 0.655 RESID 33 (V): CA 61.851 61.851 63.149 -1.298 RESID 33 (V): CB 32.920 32.920 29.085 3.835 RESID 33 (V): H 8.198 8.198 8.889 -0.691 RESID 34 (D): N 125.813 125.813 123.054 2.759 RESID 34 (D): HA 4.860 4.860 5.054 -0.194 RESID 34 (D): C 174.919 174.919 175.536 -0.617 RESID 34 (D): CA 51.926 51.926 52.397 -0.471 RESID 34 (D): CB 41.504 41.504 42.150 -0.646 RESID 34 (D): H 8.336 8.336 7.666 0.670 RESID 35 (P): HA 4.364 4.364 4.454 -0.090 RESID 35 (P): C 177.091 177.091 177.526 -0.435 RESID 35 (P): CA 63.514 63.514 63.503 0.011 RESID 35 (P): CB 32.173 32.173 32.189 -0.016 RESID 36 (L): N 119.977 119.977 114.238 5.739 RESID 36 (L): HA 4.256 4.256 3.884 0.372 RESID 36 (L): C 177.479 177.479 177.526 -0.047 RESID 36 (L): CA 55.226 55.226 57.133 -1.907 RESID 36 (L): CB 41.635 41.635 40.487 1.148 RESID 36 (L): H 8.316 8.316 7.842 0.474 RESID 37 (M): N 120.231 120.231 120.982 -0.751 RESID 37 (M): HA 4.326 4.326 4.354 -0.028 RESID 37 (M): C 175.171 175.171 176.058 -0.887 RESID 37 (M): CA 55.160 55.160 55.830 -0.670 RESID 37 (M): CB 32.514 32.514 31.622 0.892 RESID 37 (M): H 7.893 7.893 8.059 -0.166 RESID 38 (K): N 122.361 122.361 124.827 -2.466 RESID 38 (K): HA 4.160 4.160 4.087 0.073 RESID 38 (K): C 175.837 175.837 176.733 -0.896 RESID 38 (K): CA 56.105 56.105 58.593 -2.488 RESID 38 (K): CB 33.214 33.214 33.054 0.160 RESID 38 (K): H 7.929 7.929 8.355 -0.426 RESID 39 (Y): N 120.347 120.347 115.074 5.273 RESID 39 (Y): HA 4.570 4.570 4.587 -0.017 RESID 39 (Y): C 174.325 174.325 174.497 -0.172 RESID 39 (Y): CA 57.424 57.424 57.926 -0.502 RESID 39 (Y): CB 38.609 38.609 41.526 -2.917 RESID 39 (Y): H 8.020 8.020 7.948 0.072 RESID 40 (I): N 119.688 119.688 116.692 2.996 RESID 40 (I): HA 3.975 3.975 3.796 0.179 RESID 40 (I): C 175.181 175.181 174.686 0.495 RESID 40 (I): CA 58.580 58.580 61.519 -2.939 RESID 40 (I): CB 39.694 39.694 37.567 2.127 RESID 40 (I): H 8.000 8.000 8.090 -0.090 RESID 41 (C): N 129.049 129.049 126.833 2.216 RESID 41 (C): HA 3.972 3.972 4.688 -0.716 RESID 41 (C): C 177.197 177.197 176.546 0.651 RESID 41 (C): CA 59.057 59.057 57.507 1.550 RESID 41 (C): CB 31.374 31.374 26.636 4.738 RESID 41 (C): H 7.990 7.990 8.486 -0.496 RESID 42 (H): N 127.633 127.633 127.630 0.003 RESID 42 (H): HA 4.132 4.132 4.127 0.005 RESID 42 (H): C 174.385 174.385 176.805 -2.420 RESID 42 (H): CA 57.991 57.991 59.183 -1.192 RESID 42 (H): CB 28.700 28.700 29.856 -1.156 RESID 42 (H): H 8.933 8.933 8.231 0.702 RESID 43 (I): N 119.482 119.482 117.828 1.654 RESID 43 (I): HA 4.165 4.165 3.994 0.171 RESID 43 (I): C 176.673 176.673 177.087 -0.414 RESID 43 (I): CA 62.122 62.122 63.918 -1.796 RESID 43 (I): CB 38.334 38.334 38.598 -0.264 RESID 43 (I): H 8.944 8.944 8.495 0.449 RESID 44 (C): N 117.996 117.996 114.532 3.464 RESID 44 (C): HA 4.884 4.884 4.726 0.158 RESID 44 (C): C 176.008 176.008 174.788 1.220 RESID 44 (C): CA 59.001 59.001 57.833 1.168 RESID 44 (C): CB 31.055 31.055 29.010 2.045 RESID 44 (C): H 8.221 8.221 8.099 0.122 RESID 45 (N): N 117.410 117.410 116.719 0.691 RESID 45 (N): HA 4.387 4.387 4.381 0.006 RESID 45 (N): C 173.893 173.893 174.034 -0.141 RESID 45 (N): CA 55.014 55.014 54.862 0.152 RESID 45 (N): CB 37.854 37.854 37.691 0.163 RESID 45 (N): H 8.040 8.040 8.611 -0.571 RESID 46 (R): N 117.127 117.127 119.972 -2.845 RESID 46 (R): HA 4.720 4.720 4.495 0.225 RESID 46 (R): C 176.865 176.865 176.839 0.026 RESID 46 (R): CA 55.427 55.427 55.320 0.107 RESID 46 (R): CB 34.152 34.152 29.928 4.224 RESID 46 (R): H 8.201 8.201 7.535 0.666 RESID 47 (G): N 109.334 109.334 111.443 -2.109 RESID 47 (G): C 173.670 173.670 174.532 -0.862 RESID 47 (G): CA 45.017 45.017 45.259 -0.242 RESID 47 (G): H 8.902 8.902 8.998 -0.096 RESID 48 (D): N 117.908 117.908 119.941 -2.033 RESID 48 (D): HA 4.700 4.700 4.685 0.015 RESID 48 (D): C 173.871 173.871 176.834 -2.963 RESID 48 (D): CA 52.409 52.409 54.962 -2.553 RESID 48 (D): CB 40.859 40.859 41.626 -0.766 RESID 48 (D): H 8.046 8.046 8.228 -0.182 RESID 49 (V): N 117.921 117.921 123.305 -5.384 RESID 49 (V): HA 3.703 3.703 4.066 -0.363 RESID 49 (V): C 177.096 177.096 176.532 0.564 RESID 49 (V): CA 62.491 62.491 63.050 -0.558 RESID 49 (V): CB 29.423 29.423 29.806 -0.383 RESID 49 (V): H 8.772 8.772 8.170 0.602 RESID 50 (E): N 120.434 120.434 126.595 -6.161 RESID 50 (E): HA 3.832 3.832 4.164 -0.332 RESID 50 (E): C 178.779 178.779 178.327 0.452 RESID 50 (E): CA 59.920 59.920 58.672 1.248 RESID 50 (E): CB 29.137 29.137 29.452 -0.315 RESID 50 (E): H 9.047 9.047 8.192 0.855 RESID 51 (E): N 119.158 119.158 120.778 -1.620 RESID 51 (E): HA 4.307 4.307 4.057 0.250 RESID 51 (E): C 177.358 177.358 177.568 -0.210 RESID 51 (E): CA 58.256 58.256 58.959 -0.703 RESID 51 (E): CB 28.225 28.225 29.438 -1.212 RESID 51 (E): H 9.822 9.822 8.728 1.094 RESID 52 (S): N 116.430 116.430 111.092 5.338 RESID 52 (S): HA 4.716 4.716 4.554 0.162 RESID 52 (S): C 172.309 172.309 173.903 -1.594 RESID 52 (S): CA 57.745 57.745 57.286 0.459 RESID 52 (S): CB 64.494 64.494 63.731 0.763 RESID 52 (S): H 8.291 8.291 8.131 0.160 RESID 53 (M): N 121.812 121.812 124.025 -2.213 RESID 53 (M): HA 4.577 4.577 4.321 0.256 RESID 53 (M): C 174.385 174.385 175.090 -0.705 RESID 53 (M): CA 54.784 54.784 55.384 -0.600 RESID 53 (M): CB 33.410 33.410 32.700 0.710 RESID 53 (M): H 7.648 7.648 7.295 0.353 RESID 54 (L): N 128.167 128.167 127.219 0.948 RESID 54 (L): HA 4.248 4.248 4.460 -0.212 RESID 54 (L): C 175.111 175.111 175.426 -0.315 RESID 54 (L): CA 53.623 53.623 53.990 -0.367 RESID 54 (L): CB 43.759 43.759 43.003 0.756 RESID 54 (L): H 9.007 9.007 8.365 0.642 RESID 55 (L): N 122.173 122.173 120.780 1.393 RESID 55 (L): HA 4.805 4.805 5.249 -0.444 RESID 55 (L): C 176.260 176.260 175.968 0.292 RESID 55 (L): CA 53.247 53.247 53.166 0.081 RESID 55 (L): CB 43.273 43.273 45.159 -1.886 RESID 55 (L): H 8.139 8.139 8.197 -0.058 RESID 56 (C): N 126.541 126.541 125.914 0.627 RESID 56 (C): HA 4.726 4.726 5.136 -0.410 RESID 56 (C): C 177.671 177.671 176.897 0.774 RESID 56 (C): CA 60.220 60.220 58.453 1.767 RESID 56 (C): CB 31.083 31.083 27.657 3.426 RESID 56 (C): H 8.996 8.996 8.564 0.432 RESID 57 (D): N 130.338 130.338 129.015 1.323 RESID 57 (D): HA 4.667 4.667 4.444 0.223 RESID 57 (D): C 176.159 176.159 177.048 -0.889 RESID 57 (D): CA 57.457 57.457 56.658 0.799 RESID 57 (D): CB 42.201 42.201 41.056 1.145 RESID 57 (D): H 9.373 9.373 8.810 0.563 RESID 58 (G): N 114.137 114.137 106.989 7.148 RESID 58 (G): C 174.801 174.801 173.300 1.501 RESID 58 (G): CA 45.982 45.982 44.669 1.313 RESID 58 (G): H 10.023 10.023 8.252 1.771 RESID 59 (C): N 120.775 120.775 116.081 4.694 RESID 59 (C): HA 4.891 4.891 4.652 0.239 RESID 59 (C): C 175.564 175.564 172.553 3.011 RESID 59 (C): CA 58.741 58.741 57.453 1.288 RESID 59 (C): CB 33.079 33.079 28.344 4.735 RESID 59 (C): H 8.132 8.132 7.328 0.804 RESID 60 (D): N 119.232 119.232 121.909 -2.677 RESID 60 (D): HA 4.689 4.689 4.872 -0.183 RESID 60 (D): C 174.738 174.738 174.110 0.628 RESID 60 (D): CA 56.465 56.465 54.635 1.830 RESID 60 (D): CB 41.041 41.041 41.625 -0.584 RESID 60 (D): H 8.085 8.085 8.350 -0.265 RESID 61 (D): N 121.704 121.704 123.872 -2.168 RESID 61 (D): HA 4.849 4.849 4.675 0.174 RESID 61 (D): C 175.454 175.454 174.146 1.308 RESID 61 (D): CA 55.493 55.493 53.806 1.687 RESID 61 (D): CB 42.194 42.194 44.210 -2.016 RESID 61 (D): H 8.703 8.703 8.308 0.395 RESID 62 (S): N 113.381 113.381 116.515 -3.134 RESID 62 (S): HA 5.703 5.703 5.551 0.152 RESID 62 (S): C 173.821 173.821 173.295 0.526 RESID 62 (S): CA 56.165 56.165 56.400 -0.235 RESID 62 (S): CB 65.275 65.275 64.414 0.861 RESID 62 (S): H 8.313 8.313 8.498 -0.185 RESID 63 (Y): N 120.467 120.467 122.995 -2.528 RESID 63 (Y): HA 5.351 5.351 4.592 0.759 RESID 63 (Y): C 175.393 175.393 175.277 0.116 RESID 63 (Y): CA 56.687 56.687 56.913 -0.226 RESID 63 (Y): CB 44.326 44.326 42.496 1.830 RESID 63 (Y): H 8.815 8.815 8.363 0.452 RESID 64 (H): N 121.957 121.957 121.517 0.440 RESID 64 (H): HA 4.850 4.850 5.086 -0.236 RESID 64 (H): C 178.559 178.559 176.852 1.707 RESID 64 (H): CA 57.490 57.490 55.181 2.309 RESID 64 (H): CB 31.036 31.036 30.622 0.414 RESID 64 (H): H 9.276 9.276 7.901 1.375 RESID 65 (T): N 113.100 113.100 114.697 -1.597 RESID 65 (T): HA 3.603 3.603 3.845 -0.242 RESID 65 (T): C 176.824 176.824 176.181 0.643 RESID 65 (T): CA 64.805 64.805 65.872 -1.067 RESID 65 (T): CB 66.441 66.441 68.949 -2.508 RESID 65 (T): H 8.832 8.832 7.945 0.887 RESID 66 (F): N 111.288 111.288 118.454 -7.166 RESID 66 (F): HA 4.725 4.725 4.581 0.144 RESID 66 (F): C 176.846 176.846 176.772 0.074 RESID 66 (F): CA 56.215 56.215 59.097 -2.882 RESID 66 (F): CB 37.430 37.430 37.537 -0.107 RESID 66 (F): H 6.541 6.541 7.717 -1.176 RESID 67 (C): N 123.228 123.228 117.021 6.207 RESID 67 (C): HA 4.493 4.493 4.405 0.088 RESID 67 (C): C 174.627 174.627 175.311 -0.684 RESID 67 (C): CA 62.136 62.136 60.376 1.760 RESID 67 (C): CB 30.603 30.603 25.950 4.653 RESID 67 (C): H 7.384 7.384 7.872 -0.488 RESID 68 (L): N 119.645 119.645 118.647 0.998 RESID 68 (L): HA 4.127 4.127 4.735 -0.608 RESID 68 (L): C 174.738 174.738 175.189 -0.451 RESID 68 (L): CA 55.011 55.011 53.600 1.411 RESID 68 (L): CB 44.123 44.123 44.024 0.099 RESID 68 (L): H 6.514 6.514 7.452 -0.938 RESID 69 (L): N 119.803 119.803 118.078 1.725 RESID 69 (L): HA 4.683 4.683 5.069 -0.386 RESID 69 (L): C 174.879 174.879 175.330 -0.451 RESID 69 (L): CA 51.217 51.217 52.107 -0.890 RESID 69 (L): CB 44.335 44.335 42.683 1.652 RESID 69 (L): H 8.050 8.050 8.138 -0.088 RESID 70 (P): HA 5.034 5.034 4.875 0.159 RESID 70 (P): CA 62.045 62.045 61.130 0.915 RESID 70 (P): CB 33.033 33.033 31.927 1.106 RESID 71 (P): HA 4.448 4.448 4.667 -0.219 RESID 71 (P): C 177.632 177.632 176.324 1.308 RESID 71 (P): CA 62.988 62.988 62.828 0.160 RESID 71 (P): CB 32.129 32.129 31.664 0.465 RESID 72 (L): N 121.033 121.033 125.821 -4.788 RESID 72 (L): HA 4.646 4.646 4.160 0.486 RESID 72 (L): C 177.983 177.983 177.864 0.119 RESID 72 (L): CA 54.037 54.037 55.104 -1.067 RESID 72 (L): CB 43.384 43.384 41.689 1.695 RESID 72 (L): H 7.660 7.660 7.721 -0.061 RESID 73 (T): N 112.645 112.645 116.582 -3.937 RESID 73 (T): HA 4.289 4.289 4.216 0.073 RESID 73 (T): C 174.305 174.305 174.705 -0.400 RESID 73 (T): CA 62.324 62.324 64.266 -1.942 RESID 73 (T): CB 69.019 69.019 69.147 -0.128 RESID 73 (T): H 8.694 8.694 8.400 0.294 RESID 74 (S): N 114.234 114.234 113.931 0.303 RESID 74 (S): HA 4.584 4.584 4.661 -0.077 RESID 74 (S): C 172.833 172.833 172.757 0.076 RESID 74 (S): CA 56.827 56.827 57.057 -0.230 RESID 74 (S): CB 64.678 64.678 65.097 -0.419 RESID 74 (S): H 7.503 7.503 7.434 0.069 RESID 75 (I): N 123.720 123.720 123.320 0.400 RESID 75 (I): HA 4.079 4.079 4.216 -0.137 RESID 75 (I): C 174.819 174.819 175.244 -0.425 RESID 75 (I): CA 58.608 58.608 58.362 0.246 RESID 75 (I): CB 37.788 37.788 37.198 0.590 RESID 75 (I): H 8.498 8.498 8.349 0.149 RESID 76 (P): HA 4.408 4.408 4.484 -0.076 RESID 76 (P): C 176.339 176.339 176.953 -0.614 RESID 76 (P): CA 63.004 63.004 62.856 0.148 RESID 76 (P): CB 32.136 32.136 31.061 1.075 RESID 77 (K): N 121.662 121.662 122.260 -0.598 RESID 77 (K): HA 4.335 4.335 3.835 0.500 RESID 77 (K): C 177.278 177.278 175.567 1.711 RESID 77 (K): CA 56.298 56.298 58.421 -2.123 RESID 77 (K): CB 32.777 32.777 31.462 1.315 RESID 77 (K): H 8.516 8.516 8.664 -0.148 RESID 78 (G): N 110.250 110.250 107.246 3.004 RESID 78 (G): C 172.995 172.995 173.244 -0.249 RESID 78 (G): CA 44.546 44.546 45.592 -1.046 RESID 78 (G): H 8.150 8.150 8.065 0.085 RESID 79 (E): N 121.820 121.820 121.847 -0.027 RESID 79 (E): HA 4.369 4.369 4.497 -0.128 RESID 79 (E): C 175.847 175.847 175.575 0.272 RESID 79 (E): CA 56.977 56.977 56.585 0.392 RESID 79 (E): CB 30.638 30.638 29.778 0.860 RESID 79 (E): H 8.342 8.342 7.936 0.406 RESID 80 (W): N 126.690 126.690 128.222 -1.532 RESID 80 (W): HA 4.514 4.514 4.939 -0.425 RESID 80 (W): C 172.733 172.733 174.608 -1.875 RESID 80 (W): CA 59.568 59.568 56.694 2.873 RESID 80 (W): CB 30.409 30.409 31.236 -0.827 RESID 80 (W): H 9.370 9.370 8.167 1.203 RESID 81 (L): N 125.572 125.572 128.588 -3.016 RESID 81 (L): HA 5.021 5.021 4.109 0.912 RESID 81 (L): C 174.617 174.617 175.831 -1.214 RESID 81 (L): CA 51.434 51.434 53.305 -1.871 RESID 81 (L): CB 44.860 44.860 42.080 2.780 RESID 81 (L): H 6.540 6.540 7.873 -1.333 RESID 82 (C): N 125.868 125.868 122.046 3.822 RESID 82 (C): HA 3.529 3.529 3.606 -0.077 RESID 82 (C): C 172.652 172.652 174.965 -2.313 RESID 82 (C): CA 56.562 56.562 55.283 1.279 RESID 82 (C): CB 29.544 29.544 26.527 3.017 RESID 82 (C): H 9.086 9.086 7.954 1.132 RESID 83 (P): HA 4.068 4.068 4.012 0.056 RESID 83 (P): C 178.541 178.541 178.595 -0.054 RESID 83 (P): CA 65.267 65.267 66.033 -0.766 RESID 83 (P): CB 32.209 32.209 31.664 0.545 RESID 84 (R): N 117.140 117.140 116.309 0.831 RESID 84 (R): HA 4.197 4.197 4.159 0.038 RESID 84 (R): C 177.983 177.983 177.094 0.889 RESID 84 (R): CA 58.537 58.537 58.180 0.357 RESID 84 (R): CB 30.815 30.815 29.204 1.611 RESID 84 (R): H 8.041 8.041 8.354 -0.313 RESID 85 (C): N 123.417 123.417 117.501 5.916 RESID 85 (C): HA 3.903 3.903 4.181 -0.278 RESID 85 (C): C 177.298 177.298 176.826 0.472 RESID 85 (C): CA 64.168 64.168 61.415 2.753 RESID 85 (C): CB 30.038 30.038 26.176 3.862 RESID 85 (C): H 8.210 8.210 7.491 0.719 RESID 86 (V): N 118.037 118.037 120.745 -2.708 RESID 86 (V): HA 3.640 3.640 3.635 0.005 RESID 86 (V): C 176.623 176.623 177.139 -0.516 RESID 86 (V): CA 64.508 64.508 65.929 -1.421 RESID 86 (V): CB 31.802 31.802 31.646 0.156 RESID 86 (V): H 7.951 7.951 7.959 -0.008 RESID 87 (V): N 119.227 119.227 119.872 -0.645 RESID 87 (V): HA 3.976 3.976 4.076 -0.100 RESID 87 (V): C 176.774 176.774 175.154 1.620 RESID 87 (V): CA 63.182 63.182 60.760 2.422 RESID 87 (V): CB 32.210 32.210 29.023 3.187 RESID 87 (V): H 7.255 7.255 7.412 -0.157 RESID 88 (E): N 122.469 122.469 125.551 -3.082 RESID 88 (E): HA 4.199 4.199 4.157 0.042 RESID 88 (E): C 176.623 176.623 176.431 0.192 RESID 88 (E): CA 56.950 56.950 56.135 0.815 RESID 88 (E): CB 30.090 30.090 30.127 -0.037 RESID 88 (E): H 7.986 7.986 7.679 0.307 RESID 89 (E): N 121.343 121.343 121.864 -0.521 RESID 89 (E): HA 4.189 4.189 4.266 -0.077 RESID 89 (E): C 176.744 176.744 175.960 0.784 RESID 89 (E): CA 56.956 56.956 56.221 0.735 RESID 89 (E): CB 29.912 29.912 29.690 0.222 RESID 89 (E): H 8.168 8.168 8.605 -0.437 RESID 90 (V): N 120.127 120.127 126.593 -6.466 RESID 90 (V): HA 4.084 4.084 4.181 -0.097 RESID 90 (V): C 176.290 176.290 175.256 1.034 RESID 90 (V): CA 62.592 62.592 62.148 0.444 RESID 90 (V): CB 32.527 32.527 32.838 -0.311 RESID 90 (V): H 8.027 8.027 8.553 -0.526 RESID 91 (S): N 118.678 118.678 116.244 2.434 RESID 91 (S): HA 4.439 4.439 4.605 -0.166 RESID 91 (S): C 173.932 173.932 173.339 0.593 RESID 91 (S): CA 58.189 58.189 57.555 0.634 RESID 91 (S): CB 63.706 63.706 63.612 0.094 RESID 91 (S): H 8.222 8.222 8.025 0.197 RESID 92 (K): N 124.547 124.547 126.006 -1.459 RESID 92 (K): HA 4.607 4.607 4.174 0.433 RESID 92 (K): C 174.395 174.395 174.000 0.395 RESID 92 (K): CA 54.272 54.272 56.113 -1.841 RESID 92 (K): CB 32.646 32.646 32.417 0.229 RESID 92 (K): H 8.165 8.165 8.475 -0.310 RESID 93 (P): HA 4.419 4.419 4.478 -0.059 RESID 93 (P): C 176.194 176.194 176.752 -0.558 RESID 93 (P): CA 63.418 63.418 62.733 0.685 RESID 93 (P): CB 31.896 31.896 31.644 0.252 N HA C CA CB H RESID 3 (M): -0.936 -0.007 -1.130 0.117 -0.490 0.352 RESID 4 (S): -1.687 0.036 -0.246 -0.187 1.041 -0.347 RESID 5 (G): -0.038 ----- -0.379 0.329 ----- 0.329 RESID 6 (G): -1.669 ----- -0.668 0.496 ----- 0.159 RESID 7 (S): -2.796 ----- -0.586 -0.288 0.400 0.435 RESID 8 (P): ----- 0.071 0.978 -0.013 1.119 ----- RESID 9 (L): -2.431 -0.421 0.682 1.224 0.364 0.191 RESID 10 (A): -3.140 -0.097 -0.147 0.597 0.257 -0.389 RESID 11 (T): -8.522 0.087 -0.384 -0.959 1.351 -0.591 RESID 12 (G): -3.050 ----- 0.572 0.803 ----- 0.063 RESID 13 (T): -3.964 0.188 0.663 -1.422 1.688 0.599 RESID 14 (T): -4.669 -0.304 0.679 1.165 -0.914 0.306 RESID 15 (A): -0.705 -0.280 0.019 0.675 -0.305 0.092 RESID 16 (N): 1.012 0.038 0.649 0.237 0.784 0.290 RESID 17 (T): 0.659 0.110 0.048 -1.090 1.963 0.032 RESID 18 (R): -3.790 -0.084 -1.192 -1.409 -0.015 0.404 RESID 19 (G): 2.485 ----- -0.641 -0.246 ----- -0.236 RESID 20 (A): 2.517 -0.152 0.678 0.874 0.525 0.336 RESID 21 (S): -1.864 0.124 -0.505 0.062 0.834 0.721 RESID 22 (Q): -4.426 0.236 -0.837 -1.143 1.277 -0.475 RESID 23 (K): 2.063 0.114 -0.586 -1.540 0.268 0.098 RESID 24 (K): 4.436 -0.200 1.730 0.157 -0.188 0.888 RESID 25 (G): 1.754 ----- -0.286 0.887 ----- 0.334 RESID 26 (G): 0.547 ----- -0.472 0.652 ----- -0.067 RESID 27 (E): 0.400 0.067 -0.918 -0.956 -0.292 -0.198 RESID 28 (P): ----- -0.376 ----- 1.092 0.238 ----- RESID 29 (P): ----- -0.358 0.930 0.660 -1.657 ----- RESID 30 (A): 4.983 -0.209 -1.576 -0.023 -1.420 -0.141 RESID 31 (L): 6.079 0.467 0.895 -1.694 1.604 -0.045 RESID 32 (I): -0.624 0.205 -0.940 -2.260 0.886 0.507 RESID 33 (V): 0.528 0.313 0.655 -1.298 3.835 -0.691 RESID 34 (D): 2.759 -0.194 -0.617 -0.471 -0.646 0.670 RESID 35 (P): ----- -0.090 -0.435 0.011 -0.016 ----- RESID 36 (L): 5.739 0.372 -0.047 -1.907 1.148 0.474 RESID 37 (M): -0.751 -0.028 -0.887 -0.670 0.892 -0.166 RESID 38 (K): -2.466 0.073 -0.896 -2.488 0.160 -0.426 RESID 39 (Y): 5.273 -0.017 -0.172 -0.502 -2.917 0.072 RESID 40 (I): 2.996 0.179 0.495 -2.939 2.127 -0.090 RESID 41 (C): 2.216 -0.716 0.651 1.550 4.738 -0.496 RESID 42 (H): 0.003 0.005 -2.420 -1.192 -1.156 0.702 RESID 43 (I): 1.654 0.171 -0.414 -1.796 -0.264 0.449 RESID 44 (C): 3.464 0.158 1.220 1.168 2.045 0.122 RESID 45 (N): 0.691 0.006 -0.141 0.152 0.163 -0.571 RESID 46 (R): -2.845 0.225 0.026 0.107 4.224 0.666 RESID 47 (G): -2.109 ----- -0.862 -0.242 ----- -0.096 RESID 48 (D): -2.033 0.015 -2.963 -2.553 -0.766 -0.182 RESID 49 (V): -5.384 -0.363 0.564 -0.558 -0.383 0.602 RESID 50 (E): -6.161 -0.332 0.452 1.248 -0.315 0.855 RESID 51 (E): -1.620 0.250 -0.210 -0.703 -1.212 1.094 RESID 52 (S): 5.338 0.162 -1.594 0.459 0.763 0.160 RESID 53 (M): -2.213 0.256 -0.705 -0.600 0.710 0.353 RESID 54 (L): 0.948 -0.212 -0.315 -0.367 0.756 0.642 RESID 55 (L): 1.393 -0.444 0.292 0.081 -1.886 -0.058 RESID 56 (C): 0.627 -0.410 0.774 1.767 3.426 0.432 RESID 57 (D): 1.323 0.223 -0.889 0.799 1.145 0.563 RESID 58 (G): 7.148 ----- 1.501 1.313 ----- 1.771 RESID 59 (C): 4.694 0.239 3.011 1.288 4.735 0.804 RESID 60 (D): -2.677 -0.183 0.628 1.830 -0.584 -0.265 RESID 61 (D): -2.168 0.174 1.308 1.687 -2.016 0.395 RESID 62 (S): -3.134 0.152 0.526 -0.235 0.861 -0.185 RESID 63 (Y): -2.528 0.759 0.116 -0.226 1.830 0.452 RESID 64 (H): 0.440 -0.236 1.707 2.309 0.414 1.375 RESID 65 (T): -1.597 -0.242 0.643 -1.067 -2.508 0.887 RESID 66 (F): -7.166 0.144 0.074 -2.882 -0.107 -1.176 RESID 67 (C): 6.207 0.088 -0.684 1.760 4.653 -0.488 RESID 68 (L): 0.998 -0.608 -0.451 1.411 0.099 -0.938 RESID 69 (L): 1.725 -0.386 -0.451 -0.890 1.652 -0.088 RESID 70 (P): ----- 0.159 ----- 0.915 1.106 ----- RESID 71 (P): ----- -0.219 1.308 0.160 0.465 ----- RESID 72 (L): -4.788 0.486 0.119 -1.067 1.695 -0.061 RESID 73 (T): -3.937 0.073 -0.400 -1.942 -0.128 0.294 RESID 74 (S): 0.303 -0.077 0.076 -0.230 -0.419 0.069 RESID 75 (I): 0.400 -0.137 -0.425 0.246 0.590 0.149 RESID 76 (P): ----- -0.076 -0.614 0.148 1.075 ----- RESID 77 (K): -0.598 0.500 1.711 -2.123 1.315 -0.148 RESID 78 (G): 3.004 ----- -0.249 -1.046 ----- 0.085 RESID 79 (E): -0.027 -0.128 0.272 0.392 0.860 0.406 RESID 80 (W): -1.532 -0.425 -1.875 2.873 -0.827 1.203 RESID 81 (L): -3.016 0.912 -1.214 -1.871 2.780 -1.333 RESID 82 (C): 3.822 -0.077 -2.313 1.279 3.017 1.132 RESID 83 (P): ----- 0.056 -0.054 -0.766 0.545 ----- RESID 84 (R): 0.831 0.038 0.889 0.357 1.611 -0.313 RESID 85 (C): 5.916 -0.278 0.472 2.753 3.862 0.719 RESID 86 (V): -2.708 0.005 -0.516 -1.421 0.156 -0.008 RESID 87 (V): -0.645 -0.100 1.620 2.422 3.187 -0.157 RESID 88 (E): -3.082 0.042 0.192 0.815 -0.037 0.307 RESID 89 (E): -0.521 -0.077 0.784 0.735 0.222 -0.437 RESID 90 (V): -6.466 -0.097 1.034 0.444 -0.311 -0.526 RESID 91 (S): 2.434 -0.166 0.593 0.634 0.094 0.197 RESID 92 (K): -1.459 0.433 0.395 -1.841 0.229 -0.310 RESID 93 (P): ----- -0.059 -0.558 0.685 0.252 ----- DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 82 Average Difference: 0.221 +/- 3.317 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 100 Average Difference: 0.010 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 89 Average Difference: 0.025 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 92 Average Difference: 0.053 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 83 Average Difference: -0.702 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 83 Average Difference: -0.152 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.961 -0.211 RESID 2 (H): CA 56.292 56.292 55.124 1.167 RESID 2 (H): CB 30.558 30.558 31.312 -0.754 RESID 2 (H): H 8.134 8.134 8.001 0.133 RESID 3 (M): N 123.164 123.164 124.177 -1.013 RESID 3 (M): HA 4.494 4.494 4.523 -0.029 RESID 3 (M): C 176.078 176.078 175.973 0.105 RESID 3 (M): CA 55.504 55.504 54.592 0.912 RESID 3 (M): CB 32.860 32.860 32.523 0.337 RESID 3 (M): H 8.419 8.419 8.653 -0.234 RESID 4 (S): N 117.403 117.403 118.663 -1.260 RESID 4 (S): HA 4.439 4.439 4.450 -0.011 RESID 4 (S): C 175.011 175.011 174.891 0.120 RESID 4 (S): CA 58.516 58.516 58.448 0.068 RESID 4 (S): CB 63.773 63.773 63.123 0.650 RESID 4 (S): H 8.416 8.416 8.716 -0.300 RESID 5 (G): N 111.174 111.174 113.670 -2.496 RESID 5 (G): C 174.567 174.567 173.812 0.755 RESID 5 (G): CA 45.185 45.185 45.113 0.072 RESID 5 (G): H 8.475 8.475 7.610 0.865 RESID 6 (G): N 108.594 108.594 107.880 0.714 RESID 6 (G): C 173.781 173.781 175.091 -1.310 RESID 6 (G): CA 44.983 44.983 46.125 -1.142 RESID 6 (G): H 8.274 8.274 8.969 -0.695 RESID 7 (S): N 116.558 116.558 117.870 -1.312 RESID 7 (S): C 172.995 172.995 173.532 -0.537 RESID 7 (S): CA 56.387 56.387 55.890 0.497 RESID 7 (S): CB 63.508 63.508 63.886 -0.378 RESID 7 (S): H 8.220 8.220 8.169 0.051 RESID 8 (P): HA 4.454 4.454 4.593 -0.139 RESID 8 (P): C 176.864 176.864 175.815 1.049 RESID 8 (P): CA 63.349 63.349 62.261 1.088 RESID 8 (P): CB 32.010 32.010 29.890 2.120 RESID 9 (L): N 121.497 121.497 120.167 1.330 RESID 9 (L): HA 4.304 4.304 4.399 -0.095 RESID 9 (L): C 177.237 177.237 176.047 1.190 RESID 9 (L): CA 55.023 55.023 54.750 0.273 RESID 9 (L): CB 42.353 42.353 39.976 2.377 RESID 9 (L): H 8.196 8.196 7.607 0.589 RESID 10 (A): N 124.964 124.964 129.722 -4.758 RESID 10 (A): HA 4.402 4.402 4.619 -0.217 RESID 10 (A): C 177.812 177.812 176.971 0.841 RESID 10 (A): CA 52.408 52.408 51.377 1.031 RESID 10 (A): CB 19.238 19.238 18.695 0.543 RESID 10 (A): H 8.242 8.242 8.059 0.183 RESID 11 (T): N 112.852 112.852 116.515 -3.663 RESID 11 (T): HA 4.341 4.341 4.469 -0.128 RESID 11 (T): C 175.181 175.181 174.830 0.351 RESID 11 (T): CA 61.870 61.870 62.333 -0.463 RESID 11 (T): CB 69.622 69.622 69.153 0.469 RESID 11 (T): H 8.081 8.081 8.266 -0.185 RESID 12 (G): N 110.929 110.929 116.100 -5.171 RESID 12 (G): C 174.395 174.395 174.070 0.325 RESID 12 (G): CA 45.376 45.376 45.461 -0.085 RESID 12 (G): H 8.408 8.408 8.467 -0.059 RESID 13 (T): N 113.482 113.482 116.384 -2.902 RESID 13 (T): HA 4.445 4.445 4.247 0.198 RESID 13 (T): C 174.889 174.889 174.988 -0.099 RESID 13 (T): CA 61.816 61.816 62.475 -0.659 RESID 13 (T): CB 69.812 69.812 68.364 1.448 RESID 13 (T): H 8.130 8.130 8.072 0.058 RESID 14 (T): N 116.080 116.080 121.008 -4.928 RESID 14 (T): HA 4.370 4.370 4.317 0.053 RESID 14 (T): C 174.385 174.385 173.486 0.899 RESID 14 (T): CA 61.788 61.788 62.447 -0.659 RESID 14 (T): CB 69.696 69.696 68.940 0.756 RESID 14 (T): H 8.199 8.199 8.193 0.006 RESID 15 (A): N 126.054 126.054 128.925 -2.871 RESID 15 (A): HA 4.301 4.301 4.503 -0.202 RESID 15 (A): C 177.469 177.469 175.382 2.087 RESID 15 (A): CA 52.846 52.846 51.748 1.098 RESID 15 (A): CB 19.184 19.184 20.456 -1.272 RESID 15 (A): H 8.349 8.349 8.613 -0.264 RESID 16 (N): N 117.718 117.718 119.251 -1.533 RESID 16 (N): HA 4.744 4.744 4.798 -0.054 RESID 16 (N): C 175.575 175.575 173.607 1.968 RESID 16 (N): CA 53.197 53.197 52.542 0.655 RESID 16 (N): CB 38.732 38.732 39.798 -1.066 RESID 16 (N): H 8.403 8.403 8.467 -0.064 RESID 17 (T): N 114.153 114.153 116.083 -1.930 RESID 17 (T): HA 4.312 4.312 4.581 -0.269 RESID 17 (T): C 174.799 174.799 173.899 0.900 RESID 17 (T): CA 61.973 61.973 62.104 -0.131 RESID 17 (T): CB 69.624 69.624 69.064 0.560 RESID 17 (T): H 8.081 8.081 8.376 -0.295 RESID 18 (R): N 122.990 122.990 124.770 -1.780 RESID 18 (R): HA 4.325 4.325 4.512 -0.187 RESID 18 (R): C 176.875 176.875 174.757 2.118 RESID 18 (R): CA 56.551 56.551 55.519 1.032 RESID 18 (R): CB 30.587 30.587 31.342 -0.755 RESID 18 (R): H 8.351 8.351 8.501 -0.150 RESID 19 (G): N 109.993 109.993 108.271 1.722 RESID 19 (G): C 174.002 174.002 172.834 1.168 RESID 19 (G): CA 45.314 45.314 44.390 0.924 RESID 19 (G): H 8.394 8.394 8.410 -0.016 RESID 20 (A): N 123.732 123.732 123.477 0.255 RESID 20 (A): HA 4.342 4.342 4.522 -0.180 RESID 20 (A): C 178.034 178.034 177.957 0.077 RESID 20 (A): CA 52.650 52.650 52.239 0.411 RESID 20 (A): CB 19.221 19.221 18.978 0.243 RESID 20 (A): H 8.185 8.185 8.259 -0.074 RESID 21 (S): N 114.750 114.750 120.788 -6.038 RESID 21 (S): HA 4.419 4.419 4.405 0.014 RESID 21 (S): C 174.627 174.627 173.752 0.875 RESID 21 (S): CA 58.495 58.495 57.745 0.750 RESID 21 (S): CB 63.697 63.697 62.493 1.204 RESID 21 (S): H 8.319 8.319 8.593 -0.274 RESID 22 (Q): N 122.092 122.092 123.825 -1.733 RESID 22 (Q): HA 4.344 4.344 4.266 0.078 RESID 22 (Q): C 175.857 175.857 175.656 0.201 RESID 22 (Q): CA 55.775 55.775 55.282 0.492 RESID 22 (Q): CB 29.398 29.398 29.326 0.072 RESID 22 (Q): H 8.343 8.343 7.829 0.514 RESID 23 (K): N 122.663 122.663 125.673 -3.010 RESID 23 (K): HA 4.297 4.297 4.144 0.153 RESID 23 (K): C 176.502 176.502 176.391 0.111 RESID 23 (K): CA 56.315 56.315 56.405 -0.090 RESID 23 (K): CB 33.048 33.048 31.627 1.421 RESID 23 (K): H 8.309 8.309 8.411 -0.102 RESID 24 (K): N 123.434 123.434 124.688 -1.254 RESID 24 (K): HA 4.326 4.326 4.220 0.106 RESID 24 (K): C 177.026 177.026 177.251 -0.225 RESID 24 (K): CA 56.359 56.359 56.823 -0.464 RESID 24 (K): CB 32.993 32.993 32.634 0.359 RESID 24 (K): H 8.469 8.469 8.076 0.393 RESID 25 (G): N 110.813 110.813 110.369 0.444 RESID 25 (G): C 174.476 174.476 173.623 0.853 RESID 25 (G): CA 45.274 45.274 44.414 0.860 RESID 25 (G): H 8.531 8.531 8.313 0.218 RESID 26 (G): N 108.690 108.690 110.877 -2.187 RESID 26 (G): C 173.851 173.851 173.280 0.571 RESID 26 (G): CA 45.069 45.069 45.128 -0.059 RESID 26 (G): H 8.279 8.279 8.199 0.080 RESID 27 (E): N 121.707 121.707 120.997 0.710 RESID 27 (E): HA 4.584 4.584 4.262 0.322 RESID 27 (E): C 174.204 174.204 174.013 0.191 RESID 27 (E): CA 54.440 54.440 55.974 -1.534 RESID 27 (E): CB 29.437 29.437 29.488 -0.051 RESID 27 (E): H 8.321 8.321 8.346 -0.025 RESID 28 (P): HA 4.394 4.394 4.501 -0.107 RESID 28 (P): CA 62.811 62.811 61.956 0.855 RESID 28 (P): CB 32.158 32.158 31.718 0.440 RESID 29 (P): HA 4.397 4.397 4.295 0.102 RESID 29 (P): C 176.462 176.462 176.909 -0.447 RESID 29 (P): CA 62.844 62.844 63.381 -0.537 RESID 29 (P): CB 31.961 31.961 30.814 1.147 RESID 30 (A): N 123.850 123.850 126.984 -3.134 RESID 30 (A): HA 4.274 4.274 4.044 0.230 RESID 30 (A): C 177.368 177.368 176.839 0.529 RESID 30 (A): CA 52.257 52.257 52.610 -0.353 RESID 30 (A): CB 19.237 19.237 18.577 0.660 RESID 30 (A): H 8.290 8.290 8.047 0.243 RESID 31 (L): N 121.430 121.430 118.329 3.101 RESID 31 (L): HA 4.333 4.333 4.560 -0.227 RESID 31 (L): C 176.804 176.804 176.098 0.706 RESID 31 (L): CA 55.015 55.015 54.710 0.305 RESID 31 (L): CB 42.444 42.444 42.015 0.429 RESID 31 (L): H 8.139 8.139 8.475 -0.336 RESID 32 (I): N 123.070 123.070 119.023 4.047 RESID 32 (I): HA 4.168 4.168 3.733 0.435 RESID 32 (I): C 175.887 175.887 176.870 -0.983 RESID 32 (I): CA 60.690 60.690 62.373 -1.683 RESID 32 (I): CB 38.477 38.477 36.942 1.535 RESID 32 (I): H 8.140 8.140 7.755 0.385 RESID 33 (V): N 124.923 124.923 121.201 3.722 RESID 33 (V): HA 4.087 4.087 3.991 0.096 RESID 33 (V): C 175.232 175.232 176.001 -0.769 RESID 33 (V): CA 61.851 61.851 63.050 -1.199 RESID 33 (V): CB 32.920 32.920 32.212 0.708 RESID 33 (V): H 8.198 8.198 8.144 0.054 RESID 34 (D): N 125.813 125.813 118.954 6.859 RESID 34 (D): HA 4.860 4.860 4.827 0.033 RESID 34 (D): C 174.919 174.919 174.562 0.357 RESID 34 (D): CA 51.926 51.926 52.947 -1.021 RESID 34 (D): CB 41.504 41.504 42.508 -1.004 RESID 34 (D): H 8.336 8.336 7.809 0.527 RESID 35 (P): HA 4.364 4.364 4.726 -0.362 RESID 35 (P): C 177.091 177.091 176.184 0.907 RESID 35 (P): CA 63.514 63.514 63.149 0.365 RESID 35 (P): CB 32.173 32.173 32.523 -0.350 RESID 36 (L): N 119.977 119.977 118.958 1.019 RESID 36 (L): HA 4.256 4.256 4.512 -0.256 RESID 36 (L): C 177.479 177.479 175.900 1.579 RESID 36 (L): CA 55.226 55.226 54.294 0.932 RESID 36 (L): CB 41.635 41.635 43.561 -1.926 RESID 36 (L): H 8.316 8.316 7.724 0.592 RESID 37 (M): N 120.231 120.231 119.418 0.813 RESID 37 (M): HA 4.326 4.326 4.231 0.095 RESID 37 (M): C 175.171 175.171 175.206 -0.035 RESID 37 (M): CA 55.160 55.160 55.428 -0.268 RESID 37 (M): CB 32.514 32.514 30.100 2.414 RESID 37 (M): H 7.893 7.893 7.826 0.067 RESID 38 (K): N 122.361 122.361 125.518 -3.157 RESID 38 (K): HA 4.160 4.160 4.121 0.039 RESID 38 (K): C 175.837 175.837 175.245 0.592 RESID 38 (K): CA 56.105 56.105 55.685 0.420 RESID 38 (K): CB 33.214 33.214 30.839 2.375 RESID 38 (K): H 7.929 7.929 8.481 -0.552 RESID 39 (Y): N 120.347 120.347 115.425 4.922 RESID 39 (Y): HA 4.570 4.570 4.106 0.464 RESID 39 (Y): C 174.325 174.325 174.965 -0.640 RESID 39 (Y): CA 57.424 57.424 58.834 -1.410 RESID 39 (Y): CB 38.609 38.609 35.389 3.220 RESID 39 (Y): H 8.020 8.020 7.275 0.745 RESID 40 (I): N 119.688 119.688 118.969 0.719 RESID 40 (I): HA 3.975 3.975 4.214 -0.239 RESID 40 (I): C 175.181 175.181 175.373 -0.192 RESID 40 (I): CA 58.580 58.580 59.113 -0.533 RESID 40 (I): CB 39.694 39.694 42.214 -2.520 RESID 40 (I): H 8.000 8.000 7.505 0.495 RESID 41 (C): N 129.049 129.049 125.768 3.281 RESID 41 (C): HA 3.972 3.972 4.112 -0.140 RESID 41 (C): C 177.197 177.197 176.013 1.184 RESID 41 (C): CA 59.057 59.057 58.963 0.094 RESID 41 (C): CB 31.374 31.374 25.493 5.881 RESID 41 (C): H 7.990 7.990 8.638 -0.648 RESID 42 (H): N 127.633 127.633 128.642 -1.009 RESID 42 (H): HA 4.132 4.132 4.194 -0.062 RESID 42 (H): C 174.385 174.385 175.943 -1.558 RESID 42 (H): CA 57.991 57.991 58.755 -0.764 RESID 42 (H): CB 28.700 28.700 29.842 -1.142 RESID 42 (H): H 8.933 8.933 8.497 0.436 RESID 43 (I): N 119.482 119.482 119.081 0.401 RESID 43 (I): HA 4.165 4.165 3.999 0.166 RESID 43 (I): C 176.673 176.673 176.911 -0.238 RESID 43 (I): CA 62.122 62.122 63.312 -1.190 RESID 43 (I): CB 38.334 38.334 38.698 -0.364 RESID 43 (I): H 8.944 8.944 7.814 1.130 RESID 44 (C): N 117.996 117.996 116.256 1.740 RESID 44 (C): HA 4.884 4.884 4.518 0.366 RESID 44 (C): C 176.008 176.008 176.446 -0.438 RESID 44 (C): CA 59.001 59.001 59.156 -0.155 RESID 44 (C): CB 31.055 31.055 28.080 2.975 RESID 44 (C): H 8.221 8.221 7.952 0.269 RESID 45 (N): N 117.410 117.410 116.751 0.659 RESID 45 (N): HA 4.387 4.387 4.285 0.102 RESID 45 (N): C 173.893 173.893 174.225 -0.332 RESID 45 (N): CA 55.014 55.014 55.529 -0.515 RESID 45 (N): CB 37.854 37.854 37.528 0.326 RESID 45 (N): H 8.040 8.040 8.550 -0.510 RESID 46 (R): N 117.127 117.127 121.613 -4.486 RESID 46 (R): HA 4.720 4.720 4.415 0.305 RESID 46 (R): C 176.865 176.865 175.682 1.183 RESID 46 (R): CA 55.427 55.427 56.035 -0.608 RESID 46 (R): CB 34.152 34.152 30.850 3.302 RESID 46 (R): H 8.201 8.201 7.783 0.418 RESID 47 (G): N 109.334 109.334 110.744 -1.410 RESID 47 (G): C 173.670 173.670 173.720 -0.050 RESID 47 (G): CA 45.017 45.017 44.633 0.384 RESID 47 (G): H 8.902 8.902 8.581 0.321 RESID 48 (D): N 117.908 117.908 120.066 -2.158 RESID 48 (D): HA 4.700 4.700 4.437 0.263 RESID 48 (D): C 173.871 173.871 177.372 -3.501 RESID 48 (D): CA 52.409 52.409 56.044 -3.635 RESID 48 (D): CB 40.859 40.859 40.933 -0.074 RESID 48 (D): H 8.046 8.046 8.266 -0.220 RESID 49 (V): N 117.921 117.921 120.614 -2.693 RESID 49 (V): HA 3.703 3.703 4.052 -0.349 RESID 49 (V): C 177.096 177.096 175.929 1.167 RESID 49 (V): CA 62.491 62.491 62.195 0.296 RESID 49 (V): CB 29.423 29.423 30.392 -0.969 RESID 49 (V): H 8.772 8.772 7.930 0.842 RESID 50 (E): N 120.434 120.434 125.893 -5.459 RESID 50 (E): HA 3.832 3.832 4.193 -0.361 RESID 50 (E): C 178.779 178.779 178.013 0.766 RESID 50 (E): CA 59.920 59.920 58.664 1.256 RESID 50 (E): CB 29.137 29.137 29.732 -0.595 RESID 50 (E): H 9.047 9.047 8.023 1.024 RESID 51 (E): N 119.158 119.158 118.985 0.173 RESID 51 (E): HA 4.307 4.307 4.139 0.168 RESID 51 (E): C 177.358 177.358 177.217 0.141 RESID 51 (E): CA 58.256 58.256 58.272 -0.016 RESID 51 (E): CB 28.225 28.225 29.067 -0.842 RESID 51 (E): H 9.822 9.822 8.856 0.966 RESID 52 (S): N 116.430 116.430 112.819 3.611 RESID 52 (S): HA 4.716 4.716 4.651 0.065 RESID 52 (S): C 172.309 172.309 173.663 -1.354 RESID 52 (S): CA 57.745 57.745 57.603 0.142 RESID 52 (S): CB 64.494 64.494 64.047 0.447 RESID 52 (S): H 8.291 8.291 7.727 0.564 RESID 53 (M): N 121.812 121.812 123.901 -2.089 RESID 53 (M): HA 4.577 4.577 4.516 0.061 RESID 53 (M): C 174.385 174.385 174.901 -0.516 RESID 53 (M): CA 54.784 54.784 54.842 -0.058 RESID 53 (M): CB 33.410 33.410 32.576 0.834 RESID 53 (M): H 7.648 7.648 7.285 0.363 RESID 54 (L): N 128.167 128.167 128.441 -0.274 RESID 54 (L): HA 4.248 4.248 4.464 -0.216 RESID 54 (L): C 175.111 175.111 175.610 -0.499 RESID 54 (L): CA 53.623 53.623 53.452 0.171 RESID 54 (L): CB 43.759 43.759 42.500 1.259 RESID 54 (L): H 9.007 9.007 8.677 0.330 RESID 55 (L): N 122.173 122.173 125.112 -2.939 RESID 55 (L): HA 4.805 4.805 4.960 -0.155 RESID 55 (L): C 176.260 176.260 176.385 -0.125 RESID 55 (L): CA 53.247 53.247 53.471 -0.224 RESID 55 (L): CB 43.273 43.273 42.955 0.318 RESID 55 (L): H 8.139 8.139 8.400 -0.261 RESID 56 (C): N 126.541 126.541 128.780 -2.239 RESID 56 (C): HA 4.726 4.726 4.760 -0.034 RESID 56 (C): C 177.671 177.671 176.412 1.259 RESID 56 (C): CA 60.220 60.220 58.753 1.467 RESID 56 (C): CB 31.083 31.083 26.488 4.595 RESID 56 (C): H 8.996 8.996 9.126 -0.130 RESID 57 (D): N 130.338 130.338 130.034 0.304 RESID 57 (D): HA 4.667 4.667 4.475 0.192 RESID 57 (D): C 176.159 176.159 176.946 -0.787 RESID 57 (D): CA 57.457 57.457 56.448 1.009 RESID 57 (D): CB 42.201 42.201 41.026 1.175 RESID 57 (D): H 9.373 9.373 8.861 0.512 RESID 58 (G): N 114.137 114.137 105.012 9.125 RESID 58 (G): C 174.801 174.801 173.786 1.015 RESID 58 (G): CA 45.982 45.982 44.678 1.304 RESID 58 (G): H 10.023 10.023 8.355 1.668 RESID 59 (C): N 120.775 120.775 116.724 4.051 RESID 59 (C): HA 4.891 4.891 4.778 0.113 RESID 59 (C): C 175.564 175.564 173.317 2.247 RESID 59 (C): CA 58.741 58.741 59.672 -0.931 RESID 59 (C): CB 33.079 33.079 29.431 3.648 RESID 59 (C): H 8.132 8.132 7.701 0.431 RESID 60 (D): N 119.232 119.232 118.636 0.596 RESID 60 (D): HA 4.689 4.689 4.612 0.077 RESID 60 (D): C 174.738 174.738 174.638 0.100 RESID 60 (D): CA 56.465 56.465 55.159 1.306 RESID 60 (D): CB 41.041 41.041 40.851 0.190 RESID 60 (D): H 8.085 8.085 8.493 -0.408 RESID 61 (D): N 121.704 121.704 120.118 1.586 RESID 61 (D): HA 4.849 4.849 4.715 0.134 RESID 61 (D): C 175.454 175.454 175.047 0.407 RESID 61 (D): CA 55.493 55.493 55.446 0.047 RESID 61 (D): CB 42.194 42.194 42.305 -0.111 RESID 61 (D): H 8.703 8.703 8.312 0.391 RESID 62 (S): N 113.381 113.381 115.227 -1.846 RESID 62 (S): HA 5.703 5.703 5.779 -0.076 RESID 62 (S): C 173.821 173.821 173.062 0.759 RESID 62 (S): CA 56.165 56.165 57.113 -0.948 RESID 62 (S): CB 65.275 65.275 66.553 -1.278 RESID 62 (S): H 8.313 8.313 8.541 -0.228 RESID 63 (Y): N 120.467 120.467 119.789 0.678 RESID 63 (Y): HA 5.351 5.351 4.586 0.765 RESID 63 (Y): C 175.393 175.393 174.764 0.629 RESID 63 (Y): CA 56.687 56.687 57.081 -0.394 RESID 63 (Y): CB 44.326 44.326 42.717 1.609 RESID 63 (Y): H 8.815 8.815 8.849 -0.034 RESID 64 (H): N 121.957 121.957 124.161 -2.204 RESID 64 (H): HA 4.850 4.850 4.972 -0.122 RESID 64 (H): C 178.559 178.559 177.323 1.236 RESID 64 (H): CA 57.490 57.490 55.540 1.950 RESID 64 (H): CB 31.036 31.036 30.521 0.515 RESID 64 (H): H 9.276 9.276 8.082 1.194 RESID 65 (T): N 113.100 113.100 117.437 -4.337 RESID 65 (T): HA 3.603 3.603 3.854 -0.251 RESID 65 (T): C 176.824 176.824 176.302 0.522 RESID 65 (T): CA 64.805 64.805 66.289 -1.484 RESID 65 (T): CB 66.441 66.441 68.824 -2.383 RESID 65 (T): H 8.832 8.832 8.006 0.826 RESID 66 (F): N 111.288 111.288 115.558 -4.270 RESID 66 (F): HA 4.725 4.725 4.675 0.050 RESID 66 (F): C 176.846 176.846 175.745 1.101 RESID 66 (F): CA 56.215 56.215 57.931 -1.716 RESID 66 (F): CB 37.430 37.430 37.634 -0.204 RESID 66 (F): H 6.541 6.541 8.079 -1.538 RESID 67 (C): N 123.228 123.228 118.115 5.113 RESID 67 (C): HA 4.493 4.493 4.462 0.031 RESID 67 (C): C 174.627 174.627 175.528 -0.901 RESID 67 (C): CA 62.136 62.136 58.843 3.292 RESID 67 (C): CB 30.603 30.603 27.167 3.436 RESID 67 (C): H 7.384 7.384 7.190 0.194 RESID 68 (L): N 119.645 119.645 120.117 -0.472 RESID 68 (L): HA 4.127 4.127 4.413 -0.286 RESID 68 (L): C 174.738 174.738 175.845 -1.107 RESID 68 (L): CA 55.011 55.011 55.216 -0.205 RESID 68 (L): CB 44.123 44.123 42.761 1.362 RESID 68 (L): H 6.514 6.514 7.615 -1.101 RESID 69 (L): N 119.803 119.803 121.007 -1.204 RESID 69 (L): HA 4.683 4.683 4.828 -0.145 RESID 69 (L): C 174.879 174.879 175.371 -0.492 RESID 69 (L): CA 51.217 51.217 52.503 -1.286 RESID 69 (L): CB 44.335 44.335 42.832 1.503 RESID 69 (L): H 8.050 8.050 8.311 -0.261 RESID 70 (P): HA 5.034 5.034 4.728 0.306 RESID 70 (P): CA 62.045 62.045 61.114 0.931 RESID 70 (P): CB 33.033 33.033 31.144 1.889 RESID 71 (P): HA 4.448 4.448 4.613 -0.165 RESID 71 (P): C 177.632 177.632 176.746 0.886 RESID 71 (P): CA 62.988 62.988 62.666 0.322 RESID 71 (P): CB 32.129 32.129 32.372 -0.243 RESID 72 (L): N 121.033 121.033 124.815 -3.782 RESID 72 (L): HA 4.646 4.646 4.550 0.096 RESID 72 (L): C 177.983 177.983 177.603 0.380 RESID 72 (L): CA 54.037 54.037 54.564 -0.527 RESID 72 (L): CB 43.384 43.384 41.383 2.001 RESID 72 (L): H 7.660 7.660 8.340 -0.680 RESID 73 (T): N 112.645 112.645 117.976 -5.331 RESID 73 (T): HA 4.289 4.289 4.240 0.049 RESID 73 (T): C 174.305 174.305 174.093 0.212 RESID 73 (T): CA 62.324 62.324 63.440 -1.115 RESID 73 (T): CB 69.019 69.019 69.214 -0.195 RESID 73 (T): H 8.694 8.694 8.710 -0.016 RESID 74 (S): N 114.234 114.234 116.468 -2.234 RESID 74 (S): HA 4.584 4.584 4.577 0.007 RESID 74 (S): C 172.833 172.833 173.215 -0.382 RESID 74 (S): CA 56.827 56.827 57.356 -0.529 RESID 74 (S): CB 64.678 64.678 65.650 -0.972 RESID 74 (S): H 7.503 7.503 7.592 -0.089 RESID 75 (I): N 123.720 123.720 122.423 1.297 RESID 75 (I): HA 4.079 4.079 4.386 -0.307 RESID 75 (I): C 174.819 174.819 175.258 -0.439 RESID 75 (I): CA 58.608 58.608 59.234 -0.626 RESID 75 (I): CB 37.788 37.788 37.940 -0.152 RESID 75 (I): H 8.498 8.498 8.411 0.087 RESID 76 (P): HA 4.408 4.408 4.394 0.014 RESID 76 (P): C 176.339 176.339 176.394 -0.055 RESID 76 (P): CA 63.004 63.004 63.494 -0.490 RESID 76 (P): CB 32.136 32.136 31.969 0.167 RESID 77 (K): N 121.662 121.662 115.891 5.771 RESID 77 (K): HA 4.335 4.335 3.948 0.387 RESID 77 (K): C 177.278 177.278 176.543 0.735 RESID 77 (K): CA 56.298 56.298 57.263 -0.965 RESID 77 (K): CB 32.777 32.777 31.648 1.129 RESID 77 (K): H 8.516 8.516 8.217 0.299 RESID 78 (G): N 110.250 110.250 106.583 3.667 RESID 78 (G): C 172.995 172.995 173.154 -0.159 RESID 78 (G): CA 44.546 44.546 45.029 -0.482 RESID 78 (G): H 8.150 8.150 7.752 0.398 RESID 79 (E): N 121.820 121.820 122.027 -0.207 RESID 79 (E): HA 4.369 4.369 4.183 0.186 RESID 79 (E): C 175.847 175.847 175.441 0.406 RESID 79 (E): CA 56.977 56.977 56.597 0.380 RESID 79 (E): CB 30.638 30.638 28.712 1.925 RESID 79 (E): H 8.342 8.342 8.473 -0.131 RESID 80 (W): N 126.690 126.690 127.629 -0.939 RESID 80 (W): HA 4.514 4.514 4.931 -0.417 RESID 80 (W): C 172.733 172.733 174.010 -1.277 RESID 80 (W): CA 59.568 59.568 56.546 3.022 RESID 80 (W): CB 30.409 30.409 31.500 -1.091 RESID 80 (W): H 9.370 9.370 8.062 1.308 RESID 81 (L): N 125.572 125.572 126.619 -1.047 RESID 81 (L): HA 5.021 5.021 4.181 0.840 RESID 81 (L): C 174.617 174.617 175.209 -0.592 RESID 81 (L): CA 51.434 51.434 52.623 -1.189 RESID 81 (L): CB 44.860 44.860 43.846 1.014 RESID 81 (L): H 6.540 6.540 7.654 -1.114 RESID 82 (C): N 125.868 125.868 120.582 5.286 RESID 82 (C): HA 3.529 3.529 3.878 -0.349 RESID 82 (C): C 172.652 172.652 175.028 -2.376 RESID 82 (C): CA 56.562 56.562 55.398 1.164 RESID 82 (C): CB 29.544 29.544 26.357 3.187 RESID 82 (C): H 9.086 9.086 7.925 1.161 RESID 83 (P): HA 4.068 4.068 3.948 0.120 RESID 83 (P): C 178.541 178.541 178.706 -0.165 RESID 83 (P): CA 65.267 65.267 65.645 -0.378 RESID 83 (P): CB 32.209 32.209 31.676 0.533 RESID 84 (R): N 117.140 117.140 118.298 -1.158 RESID 84 (R): HA 4.197 4.197 4.070 0.127 RESID 84 (R): C 177.983 177.983 178.006 -0.023 RESID 84 (R): CA 58.537 58.537 59.037 -0.500 RESID 84 (R): CB 30.815 30.815 29.991 0.824 RESID 84 (R): H 8.041 8.041 8.574 -0.533 RESID 85 (C): N 123.417 123.417 116.104 7.313 RESID 85 (C): HA 3.903 3.903 4.372 -0.469 RESID 85 (C): C 177.298 177.298 176.698 0.600 RESID 85 (C): CA 64.168 64.168 61.726 2.442 RESID 85 (C): CB 30.038 30.038 25.915 4.123 RESID 85 (C): H 8.210 8.210 7.589 0.621 RESID 86 (V): N 118.037 118.037 118.967 -0.930 RESID 86 (V): HA 3.640 3.640 3.753 -0.113 RESID 86 (V): C 176.623 176.623 177.837 -1.214 RESID 86 (V): CA 64.508 64.508 65.713 -1.205 RESID 86 (V): CB 31.802 31.802 31.567 0.235 RESID 86 (V): H 7.951 7.951 7.191 0.760 RESID 87 (V): N 119.227 119.227 120.617 -1.390 RESID 87 (V): HA 3.976 3.976 3.659 0.317 RESID 87 (V): C 176.774 176.774 177.682 -0.908 RESID 87 (V): CA 63.182 63.182 65.936 -2.754 RESID 87 (V): CB 32.210 32.210 31.737 0.473 RESID 87 (V): H 7.255 7.255 7.706 -0.451 RESID 88 (E): N 122.469 122.469 118.410 4.059 RESID 88 (E): HA 4.199 4.199 4.066 0.133 RESID 88 (E): C 176.623 176.623 176.298 0.325 RESID 88 (E): CA 56.950 56.950 56.747 0.203 RESID 88 (E): CB 30.090 30.090 29.867 0.223 RESID 88 (E): H 7.986 7.986 7.908 0.078 RESID 89 (E): N 121.343 121.343 117.262 4.081 RESID 89 (E): HA 4.189 4.189 4.104 0.085 RESID 89 (E): C 176.744 176.744 175.082 1.662 RESID 89 (E): CA 56.956 56.956 56.934 0.022 RESID 89 (E): CB 29.912 29.912 29.590 0.322 RESID 89 (E): H 8.168 8.168 7.448 0.720 RESID 90 (V): N 120.127 120.127 123.774 -3.647 RESID 90 (V): HA 4.084 4.084 4.119 -0.035 RESID 90 (V): C 176.290 176.290 176.073 0.217 RESID 90 (V): CA 62.592 62.592 62.396 0.196 RESID 90 (V): CB 32.527 32.527 32.238 0.289 RESID 90 (V): H 8.027 8.027 8.275 -0.248 RESID 91 (S): N 118.678 118.678 122.776 -4.098 RESID 91 (S): HA 4.439 4.439 4.409 0.030 RESID 91 (S): C 173.932 173.932 174.195 -0.263 RESID 91 (S): CA 58.189 58.189 59.156 -0.967 RESID 91 (S): CB 63.706 63.706 62.694 1.012 RESID 91 (S): H 8.222 8.222 8.426 -0.204 RESID 92 (K): N 124.547 124.547 126.004 -1.457 RESID 92 (K): HA 4.607 4.607 4.868 -0.261 RESID 92 (K): C 174.395 174.395 173.727 0.668 RESID 92 (K): CA 54.272 54.272 54.009 0.263 RESID 92 (K): CB 32.646 32.646 32.664 -0.018 RESID 92 (K): H 8.165 8.165 8.408 -0.243 RESID 93 (P): HA 4.419 4.419 4.497 -0.078 RESID 93 (P): C 176.194 176.194 176.316 -0.122 RESID 93 (P): CA 63.418 63.418 62.905 0.513 RESID 93 (P): CB 31.896 31.896 32.333 -0.437 N HA C CA CB H RESID 3 (M): -1.013 -0.029 0.105 0.912 0.337 -0.234 RESID 4 (S): -1.260 -0.011 0.120 0.068 0.650 -0.300 RESID 5 (G): -2.496 ----- 0.755 0.072 ----- 0.865 RESID 6 (G): 0.714 ----- -1.310 -1.142 ----- -0.695 RESID 7 (S): -1.312 ----- -0.537 0.497 -0.378 0.051 RESID 8 (P): ----- -0.139 1.049 1.088 2.120 ----- RESID 9 (L): 1.330 -0.095 1.190 0.273 2.377 0.589 RESID 10 (A): -4.758 -0.217 0.841 1.031 0.543 0.183 RESID 11 (T): -3.663 -0.128 0.351 -0.463 0.469 -0.185 RESID 12 (G): -5.171 ----- 0.325 -0.085 ----- -0.059 RESID 13 (T): -2.902 0.198 -0.099 -0.659 1.448 0.058 RESID 14 (T): -4.928 0.053 0.899 -0.659 0.756 0.006 RESID 15 (A): -2.871 -0.202 2.087 1.098 -1.272 -0.264 RESID 16 (N): -1.533 -0.054 1.968 0.655 -1.066 -0.064 RESID 17 (T): -1.930 -0.269 0.900 -0.131 0.560 -0.295 RESID 18 (R): -1.780 -0.187 2.118 1.032 -0.755 -0.150 RESID 19 (G): 1.722 ----- 1.168 0.924 ----- -0.016 RESID 20 (A): 0.255 -0.180 0.077 0.411 0.243 -0.074 RESID 21 (S): -6.038 0.014 0.875 0.750 1.204 -0.274 RESID 22 (Q): -1.733 0.078 0.201 0.492 0.072 0.514 RESID 23 (K): -3.010 0.153 0.111 -0.090 1.421 -0.102 RESID 24 (K): -1.254 0.106 -0.225 -0.464 0.359 0.393 RESID 25 (G): 0.444 ----- 0.853 0.860 ----- 0.218 RESID 26 (G): -2.187 ----- 0.571 -0.059 ----- 0.080 RESID 27 (E): 0.710 0.322 0.191 -1.534 -0.051 -0.025 RESID 28 (P): ----- -0.107 ----- 0.855 0.440 ----- RESID 29 (P): ----- 0.102 -0.447 -0.537 1.147 ----- RESID 30 (A): -3.134 0.230 0.529 -0.353 0.660 0.243 RESID 31 (L): 3.101 -0.227 0.706 0.305 0.429 -0.336 RESID 32 (I): 4.047 0.435 -0.983 -1.683 1.535 0.385 RESID 33 (V): 3.722 0.096 -0.769 -1.199 0.708 0.054 RESID 34 (D): 6.859 0.033 0.357 -1.021 -1.004 0.527 RESID 35 (P): ----- -0.362 0.907 0.365 -0.350 ----- RESID 36 (L): 1.019 -0.256 1.579 0.932 -1.926 0.592 RESID 37 (M): 0.813 0.095 -0.035 -0.268 2.414 0.067 RESID 38 (K): -3.157 0.039 0.592 0.420 2.375 -0.552 RESID 39 (Y): 4.922 0.464 -0.640 -1.410 3.220 0.745 RESID 40 (I): 0.719 -0.239 -0.192 -0.533 -2.520 0.495 RESID 41 (C): 3.281 -0.140 1.184 0.094 5.881 -0.648 RESID 42 (H): -1.009 -0.062 -1.558 -0.764 -1.142 0.436 RESID 43 (I): 0.401 0.166 -0.238 -1.190 -0.364 1.130 RESID 44 (C): 1.740 0.366 -0.438 -0.155 2.975 0.269 RESID 45 (N): 0.659 0.102 -0.332 -0.515 0.326 -0.510 RESID 46 (R): -4.486 0.305 1.183 -0.608 3.302 0.418 RESID 47 (G): -1.410 ----- -0.050 0.384 ----- 0.321 RESID 48 (D): -2.158 0.263 -3.501 -3.635 -0.074 -0.220 RESID 49 (V): -2.693 -0.349 1.167 0.296 -0.969 0.842 RESID 50 (E): -5.459 -0.361 0.766 1.256 -0.595 1.024 RESID 51 (E): 0.173 0.168 0.141 -0.016 -0.842 0.966 RESID 52 (S): 3.611 0.065 -1.354 0.142 0.447 0.564 RESID 53 (M): -2.089 0.061 -0.516 -0.058 0.834 0.363 RESID 54 (L): -0.274 -0.216 -0.499 0.171 1.259 0.330 RESID 55 (L): -2.939 -0.155 -0.125 -0.224 0.318 -0.261 RESID 56 (C): -2.239 -0.034 1.259 1.467 4.595 -0.130 RESID 57 (D): 0.304 0.192 -0.787 1.009 1.175 0.512 RESID 58 (G): 9.125 ----- 1.015 1.304 ----- 1.668 RESID 59 (C): 4.051 0.113 2.247 -0.931 3.648 0.431 RESID 60 (D): 0.596 0.077 0.100 1.306 0.190 -0.408 RESID 61 (D): 1.586 0.134 0.407 0.047 -0.111 0.391 RESID 62 (S): -1.846 -0.076 0.759 -0.948 -1.278 -0.228 RESID 63 (Y): 0.678 0.765 0.629 -0.394 1.609 -0.034 RESID 64 (H): -2.204 -0.122 1.236 1.950 0.515 1.194 RESID 65 (T): -4.337 -0.251 0.522 -1.484 -2.383 0.826 RESID 66 (F): -4.270 0.050 1.101 -1.716 -0.204 -1.538 RESID 67 (C): 5.113 0.031 -0.901 3.292 3.436 0.194 RESID 68 (L): -0.472 -0.286 -1.107 -0.205 1.362 -1.101 RESID 69 (L): -1.204 -0.145 -0.492 -1.286 1.503 -0.261 RESID 70 (P): ----- 0.306 ----- 0.931 1.889 ----- RESID 71 (P): ----- -0.165 0.886 0.322 -0.243 ----- RESID 72 (L): -3.782 0.096 0.380 -0.527 2.001 -0.680 RESID 73 (T): -5.331 0.049 0.212 -1.115 -0.195 -0.016 RESID 74 (S): -2.234 0.007 -0.382 -0.529 -0.972 -0.089 RESID 75 (I): 1.297 -0.307 -0.439 -0.626 -0.152 0.087 RESID 76 (P): ----- 0.014 -0.055 -0.490 0.167 ----- RESID 77 (K): 5.771 0.387 0.735 -0.965 1.129 0.299 RESID 78 (G): 3.667 ----- -0.159 -0.482 ----- 0.398 RESID 79 (E): -0.207 0.186 0.406 0.380 1.925 -0.131 RESID 80 (W): -0.939 -0.417 -1.277 3.022 -1.091 1.308 RESID 81 (L): -1.047 0.840 -0.592 -1.189 1.014 -1.114 RESID 82 (C): 5.286 -0.349 -2.376 1.164 3.187 1.161 RESID 83 (P): ----- 0.120 -0.165 -0.378 0.533 ----- RESID 84 (R): -1.158 0.127 -0.023 -0.500 0.824 -0.533 RESID 85 (C): 7.313 -0.469 0.600 2.442 4.123 0.621 RESID 86 (V): -0.930 -0.113 -1.214 -1.205 0.235 0.760 RESID 87 (V): -1.390 0.317 -0.908 -2.754 0.473 -0.451 RESID 88 (E): 4.059 0.133 0.325 0.203 0.223 0.078 RESID 89 (E): 4.081 0.085 1.662 0.022 0.322 0.720 RESID 90 (V): -3.647 -0.035 0.217 0.196 0.289 -0.248 RESID 91 (S): -4.098 0.030 -0.263 -0.967 1.012 -0.204 RESID 92 (K): -1.457 -0.261 0.668 0.263 -0.018 -0.243 RESID 93 (P): ----- -0.078 -0.122 0.513 -0.437 ----- DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 82 Average Difference: 0.345 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 100 Average Difference: -0.011 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 89 Average Difference: -0.181 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 92 Average Difference: 0.019 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 83 Average Difference: -0.687 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 83 Average Difference: -0.131 +/- 0.559 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.618 0.132 RESID 2 (H): CA 56.292 56.292 56.318 -0.026 RESID 2 (H): CB 30.558 30.558 28.877 1.681 RESID 2 (H): H 8.134 8.134 8.556 -0.422 RESID 3 (M): N 123.164 123.164 123.066 0.098 RESID 3 (M): HA 4.494 4.494 4.560 -0.066 RESID 3 (M): C 176.078 176.078 176.009 0.069 RESID 3 (M): CA 55.504 55.504 55.245 0.259 RESID 3 (M): CB 32.860 32.860 33.288 -0.428 RESID 3 (M): H 8.419 8.419 8.015 0.404 RESID 4 (S): N 117.403 117.403 116.621 0.782 RESID 4 (S): HA 4.439 4.439 4.418 0.021 RESID 4 (S): C 175.011 175.011 174.753 0.258 RESID 4 (S): CA 58.516 58.516 59.064 -0.548 RESID 4 (S): CB 63.773 63.773 61.390 2.383 RESID 4 (S): H 8.416 8.416 8.136 0.280 RESID 5 (G): N 111.174 111.174 111.606 -0.432 RESID 5 (G): C 174.567 174.567 173.336 1.231 RESID 5 (G): CA 45.185 45.185 44.525 0.660 RESID 5 (G): H 8.475 8.475 7.877 0.598 RESID 6 (G): N 108.594 108.594 107.451 1.143 RESID 6 (G): C 173.781 173.781 174.827 -1.046 RESID 6 (G): CA 44.983 44.983 46.486 -1.503 RESID 6 (G): H 8.274 8.274 9.313 -1.039 RESID 7 (S): N 116.558 116.558 115.351 1.207 RESID 7 (S): C 172.995 172.995 172.489 0.506 RESID 7 (S): CA 56.387 56.387 55.288 1.099 RESID 7 (S): CB 63.508 63.508 64.157 -0.649 RESID 7 (S): H 8.220 8.220 8.025 0.195 RESID 8 (P): HA 4.454 4.454 4.528 -0.074 RESID 8 (P): C 176.864 176.864 175.773 1.091 RESID 8 (P): CA 63.349 63.349 62.784 0.565 RESID 8 (P): CB 32.010 32.010 30.648 1.362 RESID 9 (L): N 121.497 121.497 122.264 -0.767 RESID 9 (L): HA 4.304 4.304 4.791 -0.487 RESID 9 (L): C 177.237 177.237 176.267 0.970 RESID 9 (L): CA 55.023 55.023 54.672 0.351 RESID 9 (L): CB 42.353 42.353 42.224 0.129 RESID 9 (L): H 8.196 8.196 7.971 0.225 RESID 10 (A): N 124.964 124.964 126.376 -1.412 RESID 10 (A): HA 4.402 4.402 4.615 -0.213 RESID 10 (A): C 177.812 177.812 175.798 2.014 RESID 10 (A): CA 52.408 52.408 52.022 0.386 RESID 10 (A): CB 19.238 19.238 19.837 -0.599 RESID 10 (A): H 8.242 8.242 8.456 -0.214 RESID 11 (T): N 112.852 112.852 113.684 -0.832 RESID 11 (T): HA 4.341 4.341 4.960 -0.619 RESID 11 (T): C 175.181 175.181 173.959 1.222 RESID 11 (T): CA 61.870 61.870 63.134 -1.264 RESID 11 (T): CB 69.622 69.622 70.282 -0.660 RESID 11 (T): H 8.081 8.081 10.355 -2.275 RESID 12 (G): N 110.929 110.929 110.678 0.251 RESID 12 (G): C 174.395 174.395 172.996 1.399 RESID 12 (G): CA 45.376 45.376 44.793 0.583 RESID 12 (G): H 8.408 8.408 9.031 -0.623 RESID 13 (T): N 113.482 113.482 114.821 -1.339 RESID 13 (T): HA 4.445 4.445 4.518 -0.073 RESID 13 (T): C 174.889 174.889 173.655 1.234 RESID 13 (T): CA 61.816 61.816 61.020 0.796 RESID 13 (T): CB 69.812 69.812 69.926 -0.114 RESID 13 (T): H 8.130 8.130 8.095 0.035 RESID 14 (T): N 116.080 116.080 120.479 -4.399 RESID 14 (T): HA 4.370 4.370 4.585 -0.215 RESID 14 (T): C 174.385 174.385 172.911 1.474 RESID 14 (T): CA 61.788 61.788 62.905 -1.117 RESID 14 (T): CB 69.696 69.696 69.284 0.412 RESID 14 (T): H 8.199 8.199 8.292 -0.093 RESID 15 (A): N 126.054 126.054 126.919 -0.865 RESID 15 (A): HA 4.301 4.301 4.483 -0.182 RESID 15 (A): C 177.469 177.469 176.269 1.200 RESID 15 (A): CA 52.846 52.846 51.904 0.942 RESID 15 (A): CB 19.184 19.184 19.316 -0.132 RESID 15 (A): H 8.349 8.349 8.224 0.125 RESID 16 (N): N 117.718 117.718 118.441 -0.723 RESID 16 (N): HA 4.744 4.744 4.730 0.014 RESID 16 (N): C 175.575 175.575 174.026 1.549 RESID 16 (N): CA 53.197 53.197 53.067 0.130 RESID 16 (N): CB 38.732 38.732 38.952 -0.220 RESID 16 (N): H 8.403 8.403 8.549 -0.146 RESID 17 (T): N 114.153 114.153 118.690 -4.537 RESID 17 (T): HA 4.312 4.312 4.504 -0.192 RESID 17 (T): C 174.799 174.799 174.463 0.336 RESID 17 (T): CA 61.973 61.973 63.572 -1.599 RESID 17 (T): CB 69.624 69.624 68.793 0.831 RESID 17 (T): H 8.081 8.081 8.177 -0.096 RESID 18 (R): N 122.990 122.990 123.798 -0.808 RESID 18 (R): HA 4.325 4.325 4.625 -0.300 RESID 18 (R): C 176.875 176.875 174.890 1.985 RESID 18 (R): CA 56.551 56.551 55.117 1.434 RESID 18 (R): CB 30.587 30.587 31.145 -0.558 RESID 18 (R): H 8.351 8.351 8.635 -0.284 RESID 19 (G): N 109.993 109.993 108.255 1.738 RESID 19 (G): C 174.002 174.002 173.587 0.415 RESID 19 (G): CA 45.314 45.314 44.830 0.484 RESID 19 (G): H 8.394 8.394 9.120 -0.726 RESID 20 (A): N 123.732 123.732 126.349 -2.617 RESID 20 (A): HA 4.342 4.342 4.471 -0.129 RESID 20 (A): C 178.034 178.034 176.641 1.393 RESID 20 (A): CA 52.650 52.650 52.108 0.543 RESID 20 (A): CB 19.221 19.221 20.279 -1.058 RESID 20 (A): H 8.185 8.185 8.163 0.022 RESID 21 (S): N 114.750 114.750 117.441 -2.691 RESID 21 (S): HA 4.419 4.419 4.591 -0.172 RESID 21 (S): C 174.627 174.627 172.995 1.632 RESID 21 (S): CA 58.495 58.495 58.939 -0.444 RESID 21 (S): CB 63.697 63.697 63.920 -0.223 RESID 21 (S): H 8.319 8.319 8.247 0.072 RESID 22 (Q): N 122.092 122.092 123.953 -1.861 RESID 22 (Q): HA 4.344 4.344 4.463 -0.119 RESID 22 (Q): C 175.857 175.857 174.393 1.464 RESID 22 (Q): CA 55.775 55.775 56.861 -1.086 RESID 22 (Q): CB 29.398 29.398 28.955 0.443 RESID 22 (Q): H 8.343 8.343 8.519 -0.176 RESID 23 (K): N 122.663 122.663 123.542 -0.879 RESID 23 (K): HA 4.297 4.297 4.836 -0.539 RESID 23 (K): C 176.502 176.502 175.143 1.359 RESID 23 (K): CA 56.315 56.315 56.168 0.147 RESID 23 (K): CB 33.048 33.048 34.557 -1.510 RESID 23 (K): H 8.309 8.309 8.500 -0.191 RESID 24 (K): N 123.434 123.434 119.306 4.128 RESID 24 (K): HA 4.326 4.326 4.921 -0.595 RESID 24 (K): C 177.026 177.026 175.270 1.756 RESID 24 (K): CA 56.359 56.359 55.359 1.000 RESID 24 (K): CB 32.993 32.993 33.949 -0.956 RESID 24 (K): H 8.469 8.469 8.798 -0.329 RESID 25 (G): N 110.813 110.813 107.478 3.335 RESID 25 (G): C 174.476 174.476 174.674 -0.198 RESID 25 (G): CA 45.274 45.274 44.841 0.433 RESID 25 (G): H 8.531 8.531 9.300 -0.769 RESID 26 (G): N 108.690 108.690 109.176 -0.486 RESID 26 (G): C 173.851 173.851 173.937 -0.086 RESID 26 (G): CA 45.069 45.069 45.116 -0.047 RESID 26 (G): H 8.279 8.279 8.768 -0.489 RESID 27 (E): N 121.707 121.707 122.105 -0.398 RESID 27 (E): HA 4.584 4.584 4.799 -0.215 RESID 27 (E): C 174.204 174.204 175.074 -0.870 RESID 27 (E): CA 54.440 54.440 54.572 -0.132 RESID 27 (E): CB 29.437 29.437 30.519 -1.082 RESID 27 (E): H 8.321 8.321 8.519 -0.198 RESID 28 (P): HA 4.394 4.394 4.841 -0.447 RESID 28 (P): CA 62.811 62.811 61.121 1.690 RESID 28 (P): CB 32.158 32.158 32.010 0.149 RESID 29 (P): HA 4.397 4.397 4.376 0.021 RESID 29 (P): C 176.462 176.462 176.064 0.398 RESID 29 (P): CA 62.844 62.844 63.048 -0.204 RESID 29 (P): CB 31.961 31.961 30.655 1.306 RESID 30 (A): N 123.850 123.850 128.165 -4.315 RESID 30 (A): HA 4.274 4.274 4.402 -0.128 RESID 30 (A): C 177.368 177.368 176.988 0.380 RESID 30 (A): CA 52.257 52.257 51.657 0.600 RESID 30 (A): CB 19.237 19.237 17.988 1.249 RESID 30 (A): H 8.290 8.290 8.157 0.133 RESID 31 (L): N 121.430 121.430 121.809 -0.379 RESID 31 (L): HA 4.333 4.333 4.040 0.293 RESID 31 (L): C 176.804 176.804 176.264 0.540 RESID 31 (L): CA 55.015 55.015 54.630 0.385 RESID 31 (L): CB 42.444 42.444 41.002 1.442 RESID 31 (L): H 8.139 8.139 7.835 0.304 RESID 32 (I): N 123.070 123.070 124.887 -1.817 RESID 32 (I): HA 4.168 4.168 4.036 0.132 RESID 32 (I): C 175.887 175.887 177.089 -1.202 RESID 32 (I): CA 60.690 60.690 62.045 -1.355 RESID 32 (I): CB 38.477 38.477 37.241 1.236 RESID 32 (I): H 8.140 8.140 8.510 -0.370 RESID 33 (V): N 124.923 124.923 122.821 2.102 RESID 33 (V): HA 4.087 4.087 4.279 -0.192 RESID 33 (V): C 175.232 175.232 175.242 -0.010 RESID 33 (V): CA 61.851 61.851 62.419 -0.568 RESID 33 (V): CB 32.920 32.920 32.627 0.293 RESID 33 (V): H 8.198 8.198 7.992 0.206 RESID 34 (D): N 125.813 125.813 116.775 9.038 RESID 34 (D): HA 4.860 4.860 4.893 -0.033 RESID 34 (D): C 174.919 174.919 174.986 -0.067 RESID 34 (D): CA 51.926 51.926 52.137 -0.211 RESID 34 (D): CB 41.504 41.504 40.434 1.070 RESID 34 (D): H 8.336 8.336 8.034 0.302 RESID 35 (P): HA 4.364 4.364 4.396 -0.032 RESID 35 (P): C 177.091 177.091 176.693 0.398 RESID 35 (P): CA 63.514 63.514 63.956 -0.442 RESID 35 (P): CB 32.173 32.173 32.092 0.081 RESID 36 (L): N 119.977 119.977 120.948 -0.971 RESID 36 (L): HA 4.256 4.256 4.589 -0.333 RESID 36 (L): C 177.479 177.479 175.006 2.473 RESID 36 (L): CA 55.226 55.226 54.690 0.536 RESID 36 (L): CB 41.635 41.635 42.089 -0.454 RESID 36 (L): H 8.316 8.316 7.482 0.834 RESID 37 (M): N 120.231 120.231 118.740 1.491 RESID 37 (M): HA 4.326 4.326 4.285 0.041 RESID 37 (M): C 175.171 175.171 174.271 0.900 RESID 37 (M): CA 55.160 55.160 54.769 0.391 RESID 37 (M): CB 32.514 32.514 33.586 -1.071 RESID 37 (M): H 7.893 7.893 7.803 0.090 RESID 38 (K): N 122.361 122.361 117.963 4.398 RESID 38 (K): HA 4.160 4.160 3.953 0.207 RESID 38 (K): C 175.837 175.837 174.952 0.885 RESID 38 (K): CA 56.105 56.105 56.328 -0.223 RESID 38 (K): CB 33.214 33.214 30.814 2.400 RESID 38 (K): H 7.929 7.929 8.027 -0.098 RESID 39 (Y): N 120.347 120.347 118.644 1.703 RESID 39 (Y): HA 4.570 4.570 4.297 0.273 RESID 39 (Y): C 174.325 174.325 175.690 -1.365 RESID 39 (Y): CA 57.424 57.424 58.063 -0.639 RESID 39 (Y): CB 38.609 38.609 37.200 1.409 RESID 39 (Y): H 8.020 8.020 7.842 0.178 RESID 40 (I): N 119.688 119.688 123.188 -3.500 RESID 40 (I): HA 3.975 3.975 4.175 -0.200 RESID 40 (I): C 175.181 175.181 175.797 -0.616 RESID 40 (I): CA 58.580 58.580 60.772 -2.192 RESID 40 (I): CB 39.694 39.694 38.657 1.038 RESID 40 (I): H 8.000 8.000 8.042 -0.042 RESID 41 (C): N 129.049 129.049 127.293 1.756 RESID 41 (C): HA 3.972 3.972 4.508 -0.536 RESID 41 (C): C 177.197 177.197 176.271 0.926 RESID 41 (C): CA 59.057 59.057 58.415 0.642 RESID 41 (C): CB 31.374 31.374 27.377 3.997 RESID 41 (C): H 7.990 7.990 8.375 -0.385 RESID 42 (H): N 127.633 127.633 127.371 0.262 RESID 42 (H): HA 4.132 4.132 4.277 -0.145 RESID 42 (H): C 174.385 174.385 175.177 -0.792 RESID 42 (H): CA 57.991 57.991 57.981 0.010 RESID 42 (H): CB 28.700 28.700 29.691 -0.991 RESID 42 (H): H 8.933 8.933 8.499 0.434 RESID 43 (I): N 119.482 119.482 116.475 3.007 RESID 43 (I): HA 4.165 4.165 4.009 0.156 RESID 43 (I): C 176.673 176.673 176.606 0.067 RESID 43 (I): CA 62.122 62.122 62.053 0.069 RESID 43 (I): CB 38.334 38.334 39.554 -1.220 RESID 43 (I): H 8.944 8.944 7.269 1.675 RESID 44 (C): N 117.996 117.996 116.339 1.657 RESID 44 (C): HA 4.884 4.884 4.663 0.221 RESID 44 (C): C 176.008 176.008 176.096 -0.088 RESID 44 (C): CA 59.001 59.001 58.911 0.090 RESID 44 (C): CB 31.055 31.055 28.764 2.291 RESID 44 (C): H 8.221 8.221 8.205 0.016 RESID 45 (N): N 117.410 117.410 118.510 -1.100 RESID 45 (N): HA 4.387 4.387 4.466 -0.079 RESID 45 (N): C 173.893 173.893 174.273 -0.380 RESID 45 (N): CA 55.014 55.014 55.791 -0.777 RESID 45 (N): CB 37.854 37.854 37.416 0.438 RESID 45 (N): H 8.040 8.040 8.493 -0.453 RESID 46 (R): N 117.127 117.127 123.542 -6.415 RESID 46 (R): HA 4.720 4.720 4.491 0.229 RESID 46 (R): C 176.865 176.865 176.260 0.605 RESID 46 (R): CA 55.427 55.427 55.393 0.034 RESID 46 (R): CB 34.152 34.152 30.562 3.590 RESID 46 (R): H 8.201 8.201 7.763 0.438 RESID 47 (G): N 109.334 109.334 114.755 -5.421 RESID 47 (G): C 173.670 173.670 174.132 -0.462 RESID 47 (G): CA 45.017 45.017 44.510 0.507 RESID 47 (G): H 8.902 8.902 8.951 -0.049 RESID 48 (D): N 117.908 117.908 124.221 -6.313 RESID 48 (D): HA 4.700 4.700 4.436 0.264 RESID 48 (D): C 173.871 173.871 177.022 -3.151 RESID 48 (D): CA 52.409 52.409 56.757 -4.348 RESID 48 (D): CB 40.859 40.859 41.165 -0.306 RESID 48 (D): H 8.046 8.046 7.883 0.163 RESID 49 (V): N 117.921 117.921 120.576 -2.655 RESID 49 (V): HA 3.703 3.703 4.290 -0.587 RESID 49 (V): C 177.096 177.096 176.702 0.394 RESID 49 (V): CA 62.491 62.491 61.799 0.692 RESID 49 (V): CB 29.423 29.423 30.253 -0.830 RESID 49 (V): H 8.772 8.772 7.932 0.840 RESID 50 (E): N 120.434 120.434 125.904 -5.470 RESID 50 (E): HA 3.832 3.832 4.208 -0.376 RESID 50 (E): C 178.779 178.779 177.796 0.983 RESID 50 (E): CA 59.920 59.920 58.811 1.109 RESID 50 (E): CB 29.137 29.137 29.802 -0.666 RESID 50 (E): H 9.047 9.047 8.083 0.964 RESID 51 (E): N 119.158 119.158 118.935 0.223 RESID 51 (E): HA 4.307 4.307 4.179 0.128 RESID 51 (E): C 177.358 177.358 177.432 -0.074 RESID 51 (E): CA 58.256 58.256 58.603 -0.347 RESID 51 (E): CB 28.225 28.225 29.207 -0.983 RESID 51 (E): H 9.822 9.822 8.808 1.014 RESID 52 (S): N 116.430 116.430 113.291 3.139 RESID 52 (S): HA 4.716 4.716 4.622 0.094 RESID 52 (S): C 172.309 172.309 173.744 -1.435 RESID 52 (S): CA 57.745 57.745 58.593 -0.848 RESID 52 (S): CB 64.494 64.494 64.343 0.151 RESID 52 (S): H 8.291 8.291 7.828 0.463 RESID 53 (M): N 121.812 121.812 124.083 -2.271 RESID 53 (M): HA 4.577 4.577 4.534 0.043 RESID 53 (M): C 174.385 174.385 175.423 -1.038 RESID 53 (M): CA 54.784 54.784 55.691 -0.906 RESID 53 (M): CB 33.410 33.410 32.672 0.738 RESID 53 (M): H 7.648 7.648 7.315 0.333 RESID 54 (L): N 128.167 128.167 128.536 -0.369 RESID 54 (L): HA 4.248 4.248 4.569 -0.321 RESID 54 (L): C 175.111 175.111 175.814 -0.703 RESID 54 (L): CA 53.623 53.623 54.036 -0.413 RESID 54 (L): CB 43.759 43.759 42.891 0.868 RESID 54 (L): H 9.007 9.007 8.816 0.191 RESID 55 (L): N 122.173 122.173 123.569 -1.396 RESID 55 (L): HA 4.805 4.805 4.557 0.248 RESID 55 (L): C 176.260 176.260 176.301 -0.041 RESID 55 (L): CA 53.247 53.247 53.478 -0.231 RESID 55 (L): CB 43.273 43.273 42.950 0.323 RESID 55 (L): H 8.139 8.139 8.275 -0.136 RESID 56 (C): N 126.541 126.541 127.910 -1.369 RESID 56 (C): HA 4.726 4.726 4.743 -0.017 RESID 56 (C): C 177.671 177.671 176.101 1.570 RESID 56 (C): CA 60.220 60.220 58.314 1.906 RESID 56 (C): CB 31.083 31.083 26.469 4.614 RESID 56 (C): H 8.996 8.996 8.349 0.647 RESID 57 (D): N 130.338 130.338 129.262 1.076 RESID 57 (D): HA 4.667 4.667 4.408 0.259 RESID 57 (D): C 176.159 176.159 177.030 -0.871 RESID 57 (D): CA 57.457 57.457 56.614 0.843 RESID 57 (D): CB 42.201 42.201 40.807 1.394 RESID 57 (D): H 9.373 9.373 8.445 0.928 RESID 58 (G): N 114.137 114.137 106.556 7.581 RESID 58 (G): C 174.801 174.801 173.440 1.361 RESID 58 (G): CA 45.982 45.982 44.540 1.442 RESID 58 (G): H 10.023 10.023 8.242 1.781 RESID 59 (C): N 120.775 120.775 117.965 2.810 RESID 59 (C): HA 4.891 4.891 4.609 0.282 RESID 59 (C): C 175.564 175.564 172.510 3.054 RESID 59 (C): CA 58.741 58.741 58.153 0.588 RESID 59 (C): CB 33.079 33.079 30.337 2.742 RESID 59 (C): H 8.132 8.132 7.387 0.745 RESID 60 (D): N 119.232 119.232 120.918 -1.686 RESID 60 (D): HA 4.689 4.689 4.646 0.043 RESID 60 (D): C 174.738 174.738 175.426 -0.688 RESID 60 (D): CA 56.465 56.465 54.224 2.241 RESID 60 (D): CB 41.041 41.041 41.280 -0.239 RESID 60 (D): H 8.085 8.085 8.486 -0.401 RESID 61 (D): N 121.704 121.704 120.057 1.647 RESID 61 (D): HA 4.849 4.849 4.739 0.110 RESID 61 (D): C 175.454 175.454 175.158 0.296 RESID 61 (D): CA 55.493 55.493 54.233 1.260 RESID 61 (D): CB 42.194 42.194 42.712 -0.518 RESID 61 (D): H 8.703 8.703 7.891 0.812 RESID 62 (S): N 113.381 113.381 115.564 -2.183 RESID 62 (S): HA 5.703 5.703 5.356 0.347 RESID 62 (S): C 173.821 173.821 173.005 0.816 RESID 62 (S): CA 56.165 56.165 57.178 -1.013 RESID 62 (S): CB 65.275 65.275 65.507 -0.232 RESID 62 (S): H 8.313 8.313 8.460 -0.147 RESID 63 (Y): N 120.467 120.467 122.250 -1.783 RESID 63 (Y): HA 5.351 5.351 4.683 0.668 RESID 63 (Y): C 175.393 175.393 174.946 0.447 RESID 63 (Y): CA 56.687 56.687 56.603 0.084 RESID 63 (Y): CB 44.326 44.326 42.675 1.651 RESID 63 (Y): H 8.815 8.815 8.834 -0.019 RESID 64 (H): N 121.957 121.957 119.519 2.438 RESID 64 (H): HA 4.850 4.850 5.076 -0.226 RESID 64 (H): C 178.559 178.559 177.466 1.093 RESID 64 (H): CA 57.490 57.490 54.973 2.517 RESID 64 (H): CB 31.036 31.036 30.977 0.059 RESID 64 (H): H 9.276 9.276 8.065 1.211 RESID 65 (T): N 113.100 113.100 114.728 -1.628 RESID 65 (T): HA 3.603 3.603 3.836 -0.233 RESID 65 (T): C 176.824 176.824 174.839 1.985 RESID 65 (T): CA 64.805 64.805 66.204 -1.399 RESID 65 (T): CB 66.441 66.441 68.998 -2.557 RESID 65 (T): H 8.832 8.832 8.304 0.528 RESID 66 (F): N 111.288 111.288 113.143 -1.855 RESID 66 (F): HA 4.725 4.725 5.076 -0.351 RESID 66 (F): C 176.846 176.846 174.771 2.075 RESID 66 (F): CA 56.215 56.215 54.676 1.539 RESID 66 (F): CB 37.430 37.430 37.108 0.321 RESID 66 (F): H 6.541 6.541 7.823 -1.282 RESID 67 (C): N 123.228 123.228 118.232 4.996 RESID 67 (C): HA 4.493 4.493 4.555 -0.062 RESID 67 (C): C 174.627 174.627 174.582 0.045 RESID 67 (C): CA 62.136 62.136 59.276 2.860 RESID 67 (C): CB 30.603 30.603 27.264 3.340 RESID 67 (C): H 7.384 7.384 7.557 -0.173 RESID 68 (L): N 119.645 119.645 120.289 -0.644 RESID 68 (L): HA 4.127 4.127 4.587 -0.460 RESID 68 (L): C 174.738 174.738 175.349 -0.611 RESID 68 (L): CA 55.011 55.011 53.445 1.566 RESID 68 (L): CB 44.123 44.123 44.493 -0.370 RESID 68 (L): H 6.514 6.514 7.472 -0.958 RESID 69 (L): N 119.803 119.803 121.766 -1.963 RESID 69 (L): HA 4.683 4.683 4.753 -0.070 RESID 69 (L): C 174.879 174.879 175.388 -0.509 RESID 69 (L): CA 51.217 51.217 52.685 -1.468 RESID 69 (L): CB 44.335 44.335 43.366 0.969 RESID 69 (L): H 8.050 8.050 8.335 -0.285 RESID 70 (P): HA 5.034 5.034 4.805 0.229 RESID 70 (P): CA 62.045 62.045 61.415 0.630 RESID 70 (P): CB 33.033 33.033 31.367 1.666 RESID 71 (P): HA 4.448 4.448 4.451 -0.003 RESID 71 (P): C 177.632 177.632 176.940 0.692 RESID 71 (P): CA 62.988 62.988 62.170 0.818 RESID 71 (P): CB 32.129 32.129 33.051 -0.922 RESID 72 (L): N 121.033 121.033 123.550 -2.517 RESID 72 (L): HA 4.646 4.646 4.318 0.328 RESID 72 (L): C 177.983 177.983 177.006 0.977 RESID 72 (L): CA 54.037 54.037 54.542 -0.505 RESID 72 (L): CB 43.384 43.384 39.481 3.903 RESID 72 (L): H 7.660 7.660 8.272 -0.612 RESID 73 (T): N 112.645 112.645 115.018 -2.373 RESID 73 (T): HA 4.289 4.289 4.127 0.162 RESID 73 (T): C 174.305 174.305 175.241 -0.936 RESID 73 (T): CA 62.324 62.324 63.792 -1.468 RESID 73 (T): CB 69.019 69.019 69.109 -0.090 RESID 73 (T): H 8.694 8.694 7.789 0.905 RESID 74 (S): N 114.234 114.234 116.724 -2.490 RESID 74 (S): HA 4.584 4.584 4.587 -0.003 RESID 74 (S): C 172.833 172.833 173.806 -0.973 RESID 74 (S): CA 56.827 56.827 57.471 -0.644 RESID 74 (S): CB 64.678 64.678 65.103 -0.425 RESID 74 (S): H 7.503 7.503 7.855 -0.352 RESID 75 (I): N 123.720 123.720 126.663 -2.943 RESID 75 (I): HA 4.079 4.079 4.107 -0.028 RESID 75 (I): C 174.819 174.819 175.590 -0.771 RESID 75 (I): CA 58.608 58.608 59.817 -1.209 RESID 75 (I): CB 37.788 37.788 37.425 0.363 RESID 75 (I): H 8.498 8.498 8.429 0.069 RESID 76 (P): HA 4.408 4.408 4.515 -0.107 RESID 76 (P): C 176.339 176.339 177.083 -0.744 RESID 76 (P): CA 63.004 63.004 62.278 0.726 RESID 76 (P): CB 32.136 32.136 32.508 -0.372 RESID 77 (K): N 121.662 121.662 120.508 1.154 RESID 77 (K): HA 4.335 4.335 4.289 0.046 RESID 77 (K): C 177.278 177.278 177.192 0.086 RESID 77 (K): CA 56.298 56.298 56.368 -0.070 RESID 77 (K): CB 32.777 32.777 30.826 1.951 RESID 77 (K): H 8.516 8.516 8.555 -0.039 RESID 78 (G): N 110.250 110.250 114.398 -4.148 RESID 78 (G): C 172.995 172.995 174.456 -1.461 RESID 78 (G): CA 44.546 44.546 45.991 -1.445 RESID 78 (G): H 8.150 8.150 8.234 -0.084 RESID 79 (E): N 121.820 121.820 123.913 -2.093 RESID 79 (E): HA 4.369 4.369 4.411 -0.042 RESID 79 (E): C 175.847 175.847 175.709 0.138 RESID 79 (E): CA 56.977 56.977 56.620 0.357 RESID 79 (E): CB 30.638 30.638 30.150 0.488 RESID 79 (E): H 8.342 8.342 8.272 0.070 RESID 80 (W): N 126.690 126.690 123.392 3.298 RESID 80 (W): HA 4.514 4.514 4.845 -0.331 RESID 80 (W): C 172.733 172.733 174.261 -1.528 RESID 80 (W): CA 59.568 59.568 56.840 2.728 RESID 80 (W): CB 30.409 30.409 31.861 -1.452 RESID 80 (W): H 9.370 9.370 8.309 1.061 RESID 81 (L): N 125.572 125.572 128.311 -2.739 RESID 81 (L): HA 5.021 5.021 3.993 1.028 RESID 81 (L): C 174.617 174.617 175.541 -0.924 RESID 81 (L): CA 51.434 51.434 54.324 -2.890 RESID 81 (L): CB 44.860 44.860 41.390 3.470 RESID 81 (L): H 6.540 6.540 7.975 -1.435 RESID 82 (C): N 125.868 125.868 121.202 4.666 RESID 82 (C): HA 3.529 3.529 3.409 0.120 RESID 82 (C): C 172.652 172.652 174.968 -2.316 RESID 82 (C): CA 56.562 56.562 55.615 0.947 RESID 82 (C): CB 29.544 29.544 26.253 3.291 RESID 82 (C): H 9.086 9.086 7.859 1.227 RESID 83 (P): HA 4.068 4.068 4.003 0.065 RESID 83 (P): C 178.541 178.541 178.393 0.148 RESID 83 (P): CA 65.267 65.267 65.346 -0.079 RESID 83 (P): CB 32.209 32.209 31.675 0.534 RESID 84 (R): N 117.140 117.140 118.142 -1.002 RESID 84 (R): HA 4.197 4.197 4.084 0.113 RESID 84 (R): C 177.983 177.983 178.678 -0.695 RESID 84 (R): CA 58.537 58.537 59.176 -0.639 RESID 84 (R): CB 30.815 30.815 29.676 1.139 RESID 84 (R): H 8.041 8.041 8.507 -0.466 RESID 85 (C): N 123.417 123.417 117.239 6.178 RESID 85 (C): HA 3.903 3.903 4.199 -0.296 RESID 85 (C): C 177.298 177.298 177.186 0.112 RESID 85 (C): CA 64.168 64.168 62.002 2.166 RESID 85 (C): CB 30.038 30.038 25.820 4.218 RESID 85 (C): H 8.210 8.210 7.630 0.580 RESID 86 (V): N 118.037 118.037 120.141 -2.104 RESID 86 (V): HA 3.640 3.640 3.796 -0.156 RESID 86 (V): C 176.623 176.623 177.532 -0.909 RESID 86 (V): CA 64.508 64.508 64.894 -0.386 RESID 86 (V): CB 31.802 31.802 30.969 0.833 RESID 86 (V): H 7.951 7.951 7.220 0.731 RESID 87 (V): N 119.227 119.227 118.081 1.146 RESID 87 (V): HA 3.976 3.976 3.795 0.181 RESID 87 (V): C 176.774 176.774 176.862 -0.088 RESID 87 (V): CA 63.182 63.182 64.899 -1.717 RESID 87 (V): CB 32.210 32.210 31.514 0.696 RESID 87 (V): H 7.255 7.255 7.771 -0.516 RESID 88 (E): N 122.469 122.469 119.286 3.183 RESID 88 (E): HA 4.199 4.199 4.348 -0.149 RESID 88 (E): C 176.623 176.623 175.448 1.175 RESID 88 (E): CA 56.950 56.950 55.793 1.157 RESID 88 (E): CB 30.090 30.090 30.387 -0.297 RESID 88 (E): H 7.986 7.986 7.494 0.492 RESID 89 (E): N 121.343 121.343 121.691 -0.348 RESID 89 (E): HA 4.189 4.189 4.155 0.034 RESID 89 (E): C 176.744 176.744 176.309 0.435 RESID 89 (E): CA 56.956 56.956 56.338 0.618 RESID 89 (E): CB 29.912 29.912 30.095 -0.183 RESID 89 (E): H 8.168 8.168 8.455 -0.287 RESID 90 (V): N 120.127 120.127 120.514 -0.387 RESID 90 (V): HA 4.084 4.084 3.819 0.265 RESID 90 (V): C 176.290 176.290 174.450 1.840 RESID 90 (V): CA 62.592 62.592 62.989 -0.397 RESID 90 (V): CB 32.527 32.527 30.657 1.870 RESID 90 (V): H 8.027 8.027 8.250 -0.223 RESID 91 (S): N 118.678 118.678 117.184 1.494 RESID 91 (S): HA 4.439 4.439 4.796 -0.357 RESID 91 (S): C 173.932 173.932 172.634 1.298 RESID 91 (S): CA 58.189 58.189 57.485 0.704 RESID 91 (S): CB 63.706 63.706 65.020 -1.314 RESID 91 (S): H 8.222 8.222 7.683 0.539 RESID 92 (K): N 124.547 124.547 122.955 1.592 RESID 92 (K): HA 4.607 4.607 4.722 -0.115 RESID 92 (K): C 174.395 174.395 174.380 0.015 RESID 92 (K): CA 54.272 54.272 53.544 0.729 RESID 92 (K): CB 32.646 32.646 32.602 0.044 RESID 92 (K): H 8.165 8.165 8.304 -0.139 RESID 93 (P): HA 4.419 4.419 4.601 -0.182 RESID 93 (P): C 176.194 176.194 175.942 0.252 RESID 93 (P): CA 63.418 63.418 62.624 0.794 RESID 93 (P): CB 31.896 31.896 32.742 -0.846 N HA C CA CB H RESID 3 (M): 0.098 -0.066 0.069 0.259 -0.428 0.404 RESID 4 (S): 0.782 0.021 0.258 -0.548 2.383 0.280 RESID 5 (G): -0.432 ----- 1.231 0.660 ----- 0.598 RESID 6 (G): 1.143 ----- -1.046 -1.503 ----- -1.039 RESID 7 (S): 1.207 ----- 0.506 1.099 -0.649 0.195 RESID 8 (P): ----- -0.074 1.091 0.565 1.362 ----- RESID 9 (L): -0.767 -0.487 0.970 0.351 0.129 0.225 RESID 10 (A): -1.412 -0.213 2.014 0.386 -0.599 -0.214 RESID 11 (T): -0.832 -0.619 1.222 -1.264 -0.660 -2.275 RESID 12 (G): 0.251 ----- 1.399 0.583 ----- -0.623 RESID 13 (T): -1.339 -0.073 1.234 0.796 -0.114 0.035 RESID 14 (T): -4.399 -0.215 1.474 -1.117 0.412 -0.093 RESID 15 (A): -0.865 -0.182 1.200 0.942 -0.132 0.125 RESID 16 (N): -0.723 0.014 1.549 0.130 -0.220 -0.146 RESID 17 (T): -4.537 -0.192 0.336 -1.599 0.831 -0.096 RESID 18 (R): -0.808 -0.300 1.985 1.434 -0.558 -0.284 RESID 19 (G): 1.738 ----- 0.415 0.484 ----- -0.726 RESID 20 (A): -2.617 -0.129 1.393 0.543 -1.058 0.022 RESID 21 (S): -2.691 -0.172 1.632 -0.444 -0.223 0.072 RESID 22 (Q): -1.861 -0.119 1.464 -1.086 0.443 -0.176 RESID 23 (K): -0.879 -0.539 1.359 0.147 -1.510 -0.191 RESID 24 (K): 4.128 -0.595 1.756 1.000 -0.956 -0.329 RESID 25 (G): 3.335 ----- -0.198 0.433 ----- -0.769 RESID 26 (G): -0.486 ----- -0.086 -0.047 ----- -0.489 RESID 27 (E): -0.398 -0.215 -0.870 -0.132 -1.082 -0.198 RESID 28 (P): ----- -0.447 ----- 1.690 0.149 ----- RESID 29 (P): ----- 0.021 0.398 -0.204 1.306 ----- RESID 30 (A): -4.315 -0.128 0.380 0.600 1.249 0.133 RESID 31 (L): -0.379 0.293 0.540 0.385 1.442 0.304 RESID 32 (I): -1.817 0.132 -1.202 -1.355 1.236 -0.370 RESID 33 (V): 2.102 -0.192 -0.010 -0.568 0.293 0.206 RESID 34 (D): 9.038 -0.033 -0.067 -0.211 1.070 0.302 RESID 35 (P): ----- -0.032 0.398 -0.442 0.081 ----- RESID 36 (L): -0.971 -0.333 2.473 0.536 -0.454 0.834 RESID 37 (M): 1.491 0.041 0.900 0.391 -1.071 0.090 RESID 38 (K): 4.398 0.207 0.885 -0.223 2.400 -0.098 RESID 39 (Y): 1.703 0.273 -1.365 -0.639 1.409 0.178 RESID 40 (I): -3.500 -0.200 -0.616 -2.192 1.038 -0.042 RESID 41 (C): 1.756 -0.536 0.926 0.642 3.997 -0.385 RESID 42 (H): 0.262 -0.145 -0.792 0.010 -0.991 0.434 RESID 43 (I): 3.007 0.156 0.067 0.069 -1.220 1.675 RESID 44 (C): 1.657 0.221 -0.088 0.090 2.291 0.016 RESID 45 (N): -1.100 -0.079 -0.380 -0.777 0.438 -0.453 RESID 46 (R): -6.415 0.229 0.605 0.034 3.590 0.438 RESID 47 (G): -5.421 ----- -0.462 0.507 ----- -0.049 RESID 48 (D): -6.313 0.264 -3.151 -4.348 -0.306 0.163 RESID 49 (V): -2.655 -0.587 0.394 0.692 -0.830 0.840 RESID 50 (E): -5.470 -0.376 0.983 1.109 -0.666 0.964 RESID 51 (E): 0.223 0.128 -0.074 -0.347 -0.983 1.014 RESID 52 (S): 3.139 0.094 -1.435 -0.848 0.151 0.463 RESID 53 (M): -2.271 0.043 -1.038 -0.906 0.738 0.333 RESID 54 (L): -0.369 -0.321 -0.703 -0.413 0.868 0.191 RESID 55 (L): -1.396 0.248 -0.041 -0.231 0.323 -0.136 RESID 56 (C): -1.369 -0.017 1.570 1.906 4.614 0.647 RESID 57 (D): 1.076 0.259 -0.871 0.843 1.394 0.928 RESID 58 (G): 7.581 ----- 1.361 1.442 ----- 1.781 RESID 59 (C): 2.810 0.282 3.054 0.588 2.742 0.745 RESID 60 (D): -1.686 0.043 -0.688 2.241 -0.239 -0.401 RESID 61 (D): 1.647 0.110 0.296 1.260 -0.518 0.812 RESID 62 (S): -2.183 0.347 0.816 -1.013 -0.232 -0.147 RESID 63 (Y): -1.783 0.668 0.447 0.084 1.651 -0.019 RESID 64 (H): 2.438 -0.226 1.093 2.517 0.059 1.211 RESID 65 (T): -1.628 -0.233 1.985 -1.399 -2.557 0.528 RESID 66 (F): -1.855 -0.351 2.075 1.539 0.321 -1.282 RESID 67 (C): 4.996 -0.062 0.045 2.860 3.340 -0.173 RESID 68 (L): -0.644 -0.460 -0.611 1.566 -0.370 -0.958 RESID 69 (L): -1.963 -0.070 -0.509 -1.468 0.969 -0.285 RESID 70 (P): ----- 0.229 ----- 0.630 1.666 ----- RESID 71 (P): ----- -0.003 0.692 0.818 -0.922 ----- RESID 72 (L): -2.517 0.328 0.977 -0.505 3.903 -0.612 RESID 73 (T): -2.373 0.162 -0.936 -1.468 -0.090 0.905 RESID 74 (S): -2.490 -0.003 -0.973 -0.644 -0.425 -0.352 RESID 75 (I): -2.943 -0.028 -0.771 -1.209 0.363 0.069 RESID 76 (P): ----- -0.107 -0.744 0.726 -0.372 ----- RESID 77 (K): 1.154 0.046 0.086 -0.070 1.951 -0.039 RESID 78 (G): -4.148 ----- -1.461 -1.445 ----- -0.084 RESID 79 (E): -2.093 -0.042 0.138 0.357 0.488 0.070 RESID 80 (W): 3.298 -0.331 -1.528 2.728 -1.452 1.061 RESID 81 (L): -2.739 1.028 -0.924 -2.890 3.470 -1.435 RESID 82 (C): 4.666 0.120 -2.316 0.947 3.291 1.227 RESID 83 (P): ----- 0.065 0.148 -0.079 0.534 ----- RESID 84 (R): -1.002 0.113 -0.695 -0.639 1.139 -0.466 RESID 85 (C): 6.178 -0.296 0.112 2.166 4.218 0.580 RESID 86 (V): -2.104 -0.156 -0.909 -0.386 0.833 0.731 RESID 87 (V): 1.146 0.181 -0.088 -1.717 0.696 -0.516 RESID 88 (E): 3.183 -0.149 1.175 1.157 -0.297 0.492 RESID 89 (E): -0.348 0.034 0.435 0.618 -0.183 -0.287 RESID 90 (V): -0.387 0.265 1.840 -0.397 1.870 -0.223 RESID 91 (S): 1.494 -0.357 1.298 0.704 -1.314 0.539 RESID 92 (K): 1.592 -0.115 0.015 0.729 0.044 -0.139 RESID 93 (P): ----- -0.182 0.252 0.794 -0.846 ----- DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 82 Average Difference: 0.231 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 100 Average Difference: 0.059 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 89 Average Difference: -0.290 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 92 Average Difference: -0.098 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.572 ppm Count: 83 Average Difference: -0.558 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 83 Average Difference: -0.070 +/- 0.653 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.527 0.223 RESID 2 (H): CA 56.292 56.292 56.597 -0.305 RESID 2 (H): CB 30.558 30.558 29.916 0.642 RESID 2 (H): H 8.134 8.134 8.596 -0.462 RESID 3 (M): N 123.164 123.164 125.712 -2.548 RESID 3 (M): HA 4.494 4.494 4.472 0.022 RESID 3 (M): C 176.078 176.078 176.682 -0.604 RESID 3 (M): CA 55.504 55.504 54.416 1.088 RESID 3 (M): CB 32.860 32.860 33.813 -0.953 RESID 3 (M): H 8.419 8.419 8.535 -0.116 RESID 4 (S): N 117.403 117.403 117.476 -0.073 RESID 4 (S): HA 4.439 4.439 4.214 0.225 RESID 4 (S): C 175.011 175.011 175.660 -0.649 RESID 4 (S): CA 58.516 58.516 58.891 -0.375 RESID 4 (S): CB 63.773 63.773 61.827 1.946 RESID 4 (S): H 8.416 8.416 8.504 -0.088 RESID 5 (G): N 111.174 111.174 113.363 -2.189 RESID 5 (G): C 174.567 174.567 174.680 -0.113 RESID 5 (G): CA 45.185 45.185 45.432 -0.247 RESID 5 (G): H 8.475 8.475 8.389 0.086 RESID 6 (G): N 108.594 108.594 112.241 -3.647 RESID 6 (G): C 173.781 173.781 173.009 0.772 RESID 6 (G): CA 44.983 44.983 44.782 0.201 RESID 6 (G): H 8.274 8.274 8.174 0.100 RESID 7 (S): N 116.558 116.558 116.024 0.534 RESID 7 (S): C 172.995 172.995 172.190 0.805 RESID 7 (S): CA 56.387 56.387 57.035 -0.648 RESID 7 (S): CB 63.508 63.508 64.083 -0.575 RESID 7 (S): H 8.220 8.220 8.286 -0.066 RESID 8 (P): HA 4.454 4.454 5.055 -0.601 RESID 8 (P): C 176.864 176.864 175.692 1.172 RESID 8 (P): CA 63.349 63.349 62.798 0.551 RESID 8 (P): CB 32.010 32.010 31.833 0.177 RESID 9 (L): N 121.497 121.497 116.925 4.572 RESID 9 (L): HA 4.304 4.304 4.680 -0.376 RESID 9 (L): C 177.237 177.237 175.198 2.039 RESID 9 (L): CA 55.023 55.023 53.347 1.676 RESID 9 (L): CB 42.353 42.353 42.859 -0.506 RESID 9 (L): H 8.196 8.196 8.003 0.193 RESID 10 (A): N 124.964 124.964 122.929 2.035 RESID 10 (A): HA 4.402 4.402 4.759 -0.357 RESID 10 (A): C 177.812 177.812 177.802 0.010 RESID 10 (A): CA 52.408 52.408 52.328 0.080 RESID 10 (A): CB 19.238 19.238 20.198 -0.959 RESID 10 (A): H 8.242 8.242 8.321 -0.079 RESID 11 (T): N 112.852 112.852 115.813 -2.961 RESID 11 (T): HA 4.341 4.341 4.268 0.073 RESID 11 (T): C 175.181 175.181 175.887 -0.706 RESID 11 (T): CA 61.870 61.870 63.029 -1.159 RESID 11 (T): CB 69.622 69.622 68.967 0.655 RESID 11 (T): H 8.081 8.081 8.364 -0.283 RESID 12 (G): N 110.929 110.929 113.383 -2.454 RESID 12 (G): C 174.395 174.395 173.442 0.953 RESID 12 (G): CA 45.376 45.376 45.002 0.374 RESID 12 (G): H 8.408 8.408 8.345 0.063 RESID 13 (T): N 113.482 113.482 116.382 -2.900 RESID 13 (T): HA 4.445 4.445 4.411 0.034 RESID 13 (T): C 174.889 174.889 173.260 1.629 RESID 13 (T): CA 61.816 61.816 62.298 -0.482 RESID 13 (T): CB 69.812 69.812 70.193 -0.381 RESID 13 (T): H 8.130 8.130 7.672 0.458 RESID 14 (T): N 116.080 116.080 119.159 -3.079 RESID 14 (T): HA 4.370 4.370 4.595 -0.225 RESID 14 (T): C 174.385 174.385 174.479 -0.094 RESID 14 (T): CA 61.788 61.788 61.154 0.634 RESID 14 (T): CB 69.696 69.696 70.393 -0.697 RESID 14 (T): H 8.199 8.199 8.079 0.120 RESID 15 (A): N 126.054 126.054 129.035 -2.981 RESID 15 (A): HA 4.301 4.301 4.351 -0.050 RESID 15 (A): C 177.469 177.469 176.466 1.003 RESID 15 (A): CA 52.846 52.846 52.201 0.645 RESID 15 (A): CB 19.184 19.184 18.181 1.003 RESID 15 (A): H 8.349 8.349 8.442 -0.093 RESID 16 (N): N 117.718 117.718 121.177 -3.459 RESID 16 (N): HA 4.744 4.744 4.953 -0.209 RESID 16 (N): C 175.575 175.575 174.644 0.931 RESID 16 (N): CA 53.197 53.197 53.304 -0.108 RESID 16 (N): CB 38.732 38.732 40.105 -1.373 RESID 16 (N): H 8.403 8.403 8.283 0.120 RESID 17 (T): N 114.153 114.153 115.898 -1.745 RESID 17 (T): HA 4.312 4.312 4.437 -0.125 RESID 17 (T): C 174.799 174.799 173.604 1.195 RESID 17 (T): CA 61.973 61.973 61.670 0.303 RESID 17 (T): CB 69.624 69.624 69.602 0.022 RESID 17 (T): H 8.081 8.081 8.312 -0.231 RESID 18 (R): N 122.990 122.990 123.545 -0.555 RESID 18 (R): HA 4.325 4.325 4.634 -0.309 RESID 18 (R): C 176.875 176.875 175.558 1.317 RESID 18 (R): CA 56.551 56.551 56.431 0.120 RESID 18 (R): CB 30.587 30.587 31.070 -0.483 RESID 18 (R): H 8.351 8.351 8.568 -0.217 RESID 19 (G): N 109.993 109.993 111.246 -1.253 RESID 19 (G): C 174.002 174.002 174.081 -0.079 RESID 19 (G): CA 45.314 45.314 45.135 0.180 RESID 19 (G): H 8.394 8.394 8.613 -0.219 RESID 20 (A): N 123.732 123.732 123.996 -0.264 RESID 20 (A): HA 4.342 4.342 4.631 -0.289 RESID 20 (A): C 178.034 178.034 177.259 0.775 RESID 20 (A): CA 52.650 52.650 52.199 0.451 RESID 20 (A): CB 19.221 19.221 19.278 -0.057 RESID 20 (A): H 8.185 8.185 7.964 0.221 RESID 21 (S): N 114.750 114.750 118.371 -3.621 RESID 21 (S): HA 4.419 4.419 4.579 -0.160 RESID 21 (S): C 174.627 174.627 173.844 0.783 RESID 21 (S): CA 58.495 58.495 57.723 0.772 RESID 21 (S): CB 63.697 63.697 64.823 -1.126 RESID 21 (S): H 8.319 8.319 8.326 -0.007 RESID 22 (Q): N 122.092 122.092 121.528 0.564 RESID 22 (Q): HA 4.344 4.344 4.508 -0.164 RESID 22 (Q): C 175.857 175.857 174.765 1.092 RESID 22 (Q): CA 55.775 55.775 55.561 0.214 RESID 22 (Q): CB 29.398 29.398 29.608 -0.210 RESID 22 (Q): H 8.343 8.343 8.553 -0.210 RESID 23 (K): N 122.663 122.663 121.966 0.697 RESID 23 (K): HA 4.297 4.297 4.533 -0.236 RESID 23 (K): C 176.502 176.502 176.463 0.039 RESID 23 (K): CA 56.315 56.315 56.076 0.239 RESID 23 (K): CB 33.048 33.048 32.962 0.086 RESID 23 (K): H 8.309 8.309 8.315 -0.006 RESID 24 (K): N 123.434 123.434 124.426 -0.992 RESID 24 (K): HA 4.326 4.326 4.453 -0.127 RESID 24 (K): C 177.026 177.026 177.274 -0.248 RESID 24 (K): CA 56.359 56.359 55.696 0.663 RESID 24 (K): CB 32.993 32.993 33.431 -0.438 RESID 24 (K): H 8.469 8.469 8.403 0.066 RESID 25 (G): N 110.813 110.813 110.038 0.775 RESID 25 (G): C 174.476 174.476 175.100 -0.624 RESID 25 (G): CA 45.274 45.274 44.988 0.286 RESID 25 (G): H 8.531 8.531 8.613 -0.082 RESID 26 (G): N 108.690 108.690 109.224 -0.534 RESID 26 (G): C 173.851 173.851 174.086 -0.235 RESID 26 (G): CA 45.069 45.069 45.177 -0.108 RESID 26 (G): H 8.279 8.279 8.262 0.017 RESID 27 (E): N 121.707 121.707 120.704 1.003 RESID 27 (E): HA 4.584 4.584 4.509 0.075 RESID 27 (E): C 174.204 174.204 175.026 -0.822 RESID 27 (E): CA 54.440 54.440 54.295 0.145 RESID 27 (E): CB 29.437 29.437 30.239 -0.802 RESID 27 (E): H 8.321 8.321 8.302 0.019 RESID 28 (P): HA 4.394 4.394 4.710 -0.316 RESID 28 (P): CA 62.811 62.811 61.776 1.035 RESID 28 (P): CB 32.158 32.158 31.269 0.889 RESID 29 (P): HA 4.397 4.397 4.385 0.012 RESID 29 (P): C 176.462 176.462 176.891 -0.429 RESID 29 (P): CA 62.844 62.844 62.588 0.256 RESID 29 (P): CB 31.961 31.961 32.354 -0.393 RESID 30 (A): N 123.850 123.850 122.998 0.852 RESID 30 (A): HA 4.274 4.274 4.217 0.057 RESID 30 (A): C 177.368 177.368 177.721 -0.353 RESID 30 (A): CA 52.257 52.257 51.930 0.327 RESID 30 (A): CB 19.237 19.237 19.326 -0.089 RESID 30 (A): H 8.290 8.290 8.035 0.255 RESID 31 (L): N 121.430 121.430 121.550 -0.120 RESID 31 (L): HA 4.333 4.333 4.147 0.185 RESID 31 (L): C 176.804 176.804 178.087 -1.283 RESID 31 (L): CA 55.015 55.015 55.366 -0.351 RESID 31 (L): CB 42.444 42.444 42.133 0.311 RESID 31 (L): H 8.139 8.139 8.095 0.044 RESID 32 (I): N 123.070 123.070 114.380 8.690 RESID 32 (I): HA 4.168 4.168 3.818 0.350 RESID 32 (I): C 175.887 175.887 175.999 -0.112 RESID 32 (I): CA 60.690 60.690 61.683 -0.993 RESID 32 (I): CB 38.477 38.477 36.247 2.230 RESID 32 (I): H 8.140 8.140 8.633 -0.493 RESID 33 (V): N 124.923 124.923 118.060 6.863 RESID 33 (V): HA 4.087 4.087 4.253 -0.166 RESID 33 (V): C 175.232 175.232 175.050 0.182 RESID 33 (V): CA 61.851 61.851 61.778 0.073 RESID 33 (V): CB 32.920 32.920 30.068 2.852 RESID 33 (V): H 8.198 8.198 7.927 0.271 RESID 34 (D): N 125.813 125.813 127.379 -1.566 RESID 34 (D): HA 4.860 4.860 5.002 -0.142 RESID 34 (D): C 174.919 174.919 175.088 -0.169 RESID 34 (D): CA 51.926 51.926 52.822 -0.896 RESID 34 (D): CB 41.504 41.504 41.595 -0.091 RESID 34 (D): H 8.336 8.336 7.709 0.627 RESID 35 (P): HA 4.364 4.364 4.378 -0.014 RESID 35 (P): C 177.091 177.091 177.411 -0.320 RESID 35 (P): CA 63.514 63.514 64.174 -0.660 RESID 35 (P): CB 32.173 32.173 32.349 -0.176 RESID 36 (L): N 119.977 119.977 118.688 1.289 RESID 36 (L): HA 4.256 4.256 4.408 -0.152 RESID 36 (L): C 177.479 177.479 177.239 0.240 RESID 36 (L): CA 55.226 55.226 55.341 -0.115 RESID 36 (L): CB 41.635 41.635 41.686 -0.051 RESID 36 (L): H 8.316 8.316 7.893 0.423 RESID 37 (M): N 120.231 120.231 117.084 3.147 RESID 37 (M): HA 4.326 4.326 4.318 0.008 RESID 37 (M): C 175.171 175.171 175.800 -0.629 RESID 37 (M): CA 55.160 55.160 54.450 0.710 RESID 37 (M): CB 32.514 32.514 31.630 0.884 RESID 37 (M): H 7.893 7.893 7.850 0.043 RESID 38 (K): N 122.361 122.361 121.085 1.276 RESID 38 (K): HA 4.160 4.160 4.155 0.005 RESID 38 (K): C 175.837 175.837 176.267 -0.430 RESID 38 (K): CA 56.105 56.105 56.398 -0.293 RESID 38 (K): CB 33.214 33.214 33.016 0.198 RESID 38 (K): H 7.929 7.929 7.462 0.467 RESID 39 (Y): N 120.347 120.347 124.458 -4.111 RESID 39 (Y): HA 4.570 4.570 4.278 0.292 RESID 39 (Y): C 174.325 174.325 175.637 -1.312 RESID 39 (Y): CA 57.424 57.424 58.968 -1.544 RESID 39 (Y): CB 38.609 38.609 37.596 1.013 RESID 39 (Y): H 8.020 8.020 8.578 -0.558 RESID 40 (I): N 119.688 119.688 123.418 -3.730 RESID 40 (I): HA 3.975 3.975 4.125 -0.150 RESID 40 (I): C 175.181 175.181 175.227 -0.046 RESID 40 (I): CA 58.580 58.580 58.705 -0.125 RESID 40 (I): CB 39.694 39.694 39.376 0.319 RESID 40 (I): H 8.000 8.000 8.025 -0.025 RESID 41 (C): N 129.049 129.049 126.785 2.264 RESID 41 (C): HA 3.972 3.972 4.405 -0.433 RESID 41 (C): C 177.197 177.197 176.085 1.112 RESID 41 (C): CA 59.057 59.057 58.416 0.641 RESID 41 (C): CB 31.374 31.374 25.499 5.875 RESID 41 (C): H 7.990 7.990 8.349 -0.359 RESID 42 (H): N 127.633 127.633 129.234 -1.601 RESID 42 (H): HA 4.132 4.132 4.107 0.025 RESID 42 (H): C 174.385 174.385 176.883 -2.498 RESID 42 (H): CA 57.991 57.991 59.703 -1.712 RESID 42 (H): CB 28.700 28.700 29.939 -1.239 RESID 42 (H): H 8.933 8.933 8.139 0.794 RESID 43 (I): N 119.482 119.482 118.506 0.976 RESID 43 (I): HA 4.165 4.165 3.927 0.238 RESID 43 (I): C 176.673 176.673 177.071 -0.398 RESID 43 (I): CA 62.122 62.122 63.773 -1.651 RESID 43 (I): CB 38.334 38.334 38.172 0.162 RESID 43 (I): H 8.944 8.944 8.405 0.539 RESID 44 (C): N 117.996 117.996 116.804 1.192 RESID 44 (C): HA 4.884 4.884 4.565 0.319 RESID 44 (C): C 176.008 176.008 175.386 0.622 RESID 44 (C): CA 59.001 59.001 59.371 -0.370 RESID 44 (C): CB 31.055 31.055 27.887 3.168 RESID 44 (C): H 8.221 8.221 7.836 0.385 RESID 45 (N): N 117.410 117.410 115.808 1.602 RESID 45 (N): HA 4.387 4.387 4.342 0.045 RESID 45 (N): C 173.893 173.893 174.088 -0.195 RESID 45 (N): CA 55.014 55.014 54.465 0.549 RESID 45 (N): CB 37.854 37.854 38.048 -0.194 RESID 45 (N): H 8.040 8.040 8.403 -0.363 RESID 46 (R): N 117.127 117.127 118.189 -1.062 RESID 46 (R): HA 4.720 4.720 4.638 0.082 RESID 46 (R): C 176.865 176.865 175.655 1.210 RESID 46 (R): CA 55.427 55.427 54.722 0.705 RESID 46 (R): CB 34.152 34.152 33.669 0.483 RESID 46 (R): H 8.201 8.201 7.424 0.777 RESID 47 (G): N 109.334 109.334 109.754 -0.420 RESID 47 (G): C 173.670 173.670 174.412 -0.742 RESID 47 (G): CA 45.017 45.017 45.101 -0.084 RESID 47 (G): H 8.902 8.902 8.716 0.186 RESID 48 (D): N 117.908 117.908 120.745 -2.837 RESID 48 (D): HA 4.700 4.700 4.469 0.231 RESID 48 (D): C 173.871 173.871 177.367 -3.496 RESID 48 (D): CA 52.409 52.409 56.194 -3.785 RESID 48 (D): CB 40.859 40.859 41.203 -0.344 RESID 48 (D): H 8.046 8.046 8.304 -0.258 RESID 49 (V): N 117.921 117.921 121.196 -3.275 RESID 49 (V): HA 3.703 3.703 4.221 -0.518 RESID 49 (V): C 177.096 177.096 175.827 1.269 RESID 49 (V): CA 62.491 62.491 62.313 0.178 RESID 49 (V): CB 29.423 29.423 30.604 -1.181 RESID 49 (V): H 8.772 8.772 8.141 0.631 RESID 50 (E): N 120.434 120.434 122.556 -2.122 RESID 50 (E): HA 3.832 3.832 4.207 -0.375 RESID 50 (E): C 178.779 178.779 177.771 1.008 RESID 50 (E): CA 59.920 59.920 58.611 1.309 RESID 50 (E): CB 29.137 29.137 29.862 -0.725 RESID 50 (E): H 9.047 9.047 7.968 1.079 RESID 51 (E): N 119.158 119.158 118.180 0.978 RESID 51 (E): HA 4.307 4.307 4.118 0.189 RESID 51 (E): C 177.358 177.358 177.237 0.121 RESID 51 (E): CA 58.256 58.256 58.205 0.051 RESID 51 (E): CB 28.225 28.225 28.922 -0.697 RESID 51 (E): H 9.822 9.822 8.802 1.020 RESID 52 (S): N 116.430 116.430 114.950 1.480 RESID 52 (S): HA 4.716 4.716 4.694 0.022 RESID 52 (S): C 172.309 172.309 173.159 -0.850 RESID 52 (S): CA 57.745 57.745 57.310 0.435 RESID 52 (S): CB 64.494 64.494 64.159 0.335 RESID 52 (S): H 8.291 8.291 7.639 0.652 RESID 53 (M): N 121.812 121.812 119.309 2.503 RESID 53 (M): HA 4.577 4.577 4.934 -0.357 RESID 53 (M): C 174.385 174.385 175.272 -0.887 RESID 53 (M): CA 54.784 54.784 55.001 -0.217 RESID 53 (M): CB 33.410 33.410 33.834 -0.424 RESID 53 (M): H 7.648 7.648 7.326 0.322 RESID 54 (L): N 128.167 128.167 124.025 4.142 RESID 54 (L): HA 4.248 4.248 4.621 -0.373 RESID 54 (L): C 175.111 175.111 175.637 -0.526 RESID 54 (L): CA 53.623 53.623 53.705 -0.082 RESID 54 (L): CB 43.759 43.759 44.546 -0.787 RESID 54 (L): H 9.007 9.007 8.627 0.380 RESID 55 (L): N 122.173 122.173 124.022 -1.849 RESID 55 (L): HA 4.805 4.805 4.814 -0.009 RESID 55 (L): C 176.260 176.260 176.241 0.019 RESID 55 (L): CA 53.247 53.247 53.857 -0.610 RESID 55 (L): CB 43.273 43.273 43.356 -0.083 RESID 55 (L): H 8.139 8.139 8.185 -0.046 RESID 56 (C): N 126.541 126.541 128.356 -1.815 RESID 56 (C): HA 4.726 4.726 4.362 0.364 RESID 56 (C): C 177.671 177.671 176.416 1.255 RESID 56 (C): CA 60.220 60.220 59.055 1.165 RESID 56 (C): CB 31.083 31.083 26.313 4.770 RESID 56 (C): H 8.996 8.996 8.855 0.141 RESID 57 (D): N 130.338 130.338 129.152 1.186 RESID 57 (D): HA 4.667 4.667 4.527 0.140 RESID 57 (D): C 176.159 176.159 177.253 -1.094 RESID 57 (D): CA 57.457 57.457 56.404 1.053 RESID 57 (D): CB 42.201 42.201 41.156 1.045 RESID 57 (D): H 9.373 9.373 8.506 0.867 RESID 58 (G): N 114.137 114.137 105.693 8.444 RESID 58 (G): C 174.801 174.801 173.583 1.218 RESID 58 (G): CA 45.982 45.982 44.870 1.113 RESID 58 (G): H 10.023 10.023 8.462 1.561 RESID 59 (C): N 120.775 120.775 116.068 4.707 RESID 59 (C): HA 4.891 4.891 4.711 0.180 RESID 59 (C): C 175.564 175.564 173.076 2.488 RESID 59 (C): CA 58.741 58.741 57.688 1.053 RESID 59 (C): CB 33.079 33.079 28.765 4.314 RESID 59 (C): H 8.132 8.132 7.369 0.763 RESID 60 (D): N 119.232 119.232 119.514 -0.282 RESID 60 (D): HA 4.689 4.689 4.864 -0.175 RESID 60 (D): C 174.738 174.738 175.578 -0.840 RESID 60 (D): CA 56.465 56.465 54.465 2.000 RESID 60 (D): CB 41.041 41.041 41.670 -0.629 RESID 60 (D): H 8.085 8.085 8.544 -0.459 RESID 61 (D): N 121.704 121.704 120.518 1.186 RESID 61 (D): HA 4.849 4.849 4.779 0.070 RESID 61 (D): C 175.454 175.454 174.926 0.528 RESID 61 (D): CA 55.493 55.493 54.368 1.125 RESID 61 (D): CB 42.194 42.194 42.849 -0.655 RESID 61 (D): H 8.703 8.703 7.698 1.005 RESID 62 (S): N 113.381 113.381 117.515 -4.134 RESID 62 (S): HA 5.703 5.703 5.033 0.670 RESID 62 (S): C 173.821 173.821 172.910 0.911 RESID 62 (S): CA 56.165 56.165 57.518 -1.353 RESID 62 (S): CB 65.275 65.275 64.443 0.832 RESID 62 (S): H 8.313 8.313 8.639 -0.326 RESID 63 (Y): N 120.467 120.467 124.758 -4.291 RESID 63 (Y): HA 5.351 5.351 4.740 0.611 RESID 63 (Y): C 175.393 175.393 175.260 0.133 RESID 63 (Y): CA 56.687 56.687 56.672 0.014 RESID 63 (Y): CB 44.326 44.326 41.739 2.587 RESID 63 (Y): H 8.815 8.815 8.923 -0.108 RESID 64 (H): N 121.957 121.957 124.593 -2.636 RESID 64 (H): HA 4.850 4.850 4.614 0.236 RESID 64 (H): C 178.559 178.559 176.999 1.560 RESID 64 (H): CA 57.490 57.490 56.873 0.617 RESID 64 (H): CB 31.036 31.036 30.207 0.829 RESID 64 (H): H 9.276 9.276 7.994 1.282 RESID 65 (T): N 113.100 113.100 114.969 -1.869 RESID 65 (T): HA 3.603 3.603 3.881 -0.278 RESID 65 (T): C 176.824 176.824 176.400 0.424 RESID 65 (T): CA 64.805 64.805 65.910 -1.105 RESID 65 (T): CB 66.441 66.441 68.964 -2.523 RESID 65 (T): H 8.832 8.832 8.236 0.596 RESID 66 (F): N 111.288 111.288 117.623 -6.335 RESID 66 (F): HA 4.725 4.725 4.647 0.078 RESID 66 (F): C 176.846 176.846 176.719 0.127 RESID 66 (F): CA 56.215 56.215 58.852 -2.638 RESID 66 (F): CB 37.430 37.430 37.446 -0.016 RESID 66 (F): H 6.541 6.541 7.916 -1.375 RESID 67 (C): N 123.228 123.228 117.132 6.096 RESID 67 (C): HA 4.493 4.493 4.441 0.052 RESID 67 (C): C 174.627 174.627 175.287 -0.660 RESID 67 (C): CA 62.136 62.136 59.673 2.463 RESID 67 (C): CB 30.603 30.603 26.044 4.559 RESID 67 (C): H 7.384 7.384 7.762 -0.378 RESID 68 (L): N 119.645 119.645 120.011 -0.366 RESID 68 (L): HA 4.127 4.127 4.528 -0.401 RESID 68 (L): C 174.738 174.738 175.196 -0.458 RESID 68 (L): CA 55.011 55.011 53.662 1.349 RESID 68 (L): CB 44.123 44.123 44.302 -0.179 RESID 68 (L): H 6.514 6.514 7.288 -0.774 RESID 69 (L): N 119.803 119.803 121.780 -1.977 RESID 69 (L): HA 4.683 4.683 4.705 -0.022 RESID 69 (L): C 174.879 174.879 175.527 -0.648 RESID 69 (L): CA 51.217 51.217 52.702 -1.485 RESID 69 (L): CB 44.335 44.335 41.995 2.340 RESID 69 (L): H 8.050 8.050 8.274 -0.224 RESID 70 (P): HA 5.034 5.034 4.795 0.239 RESID 70 (P): CA 62.045 62.045 60.861 1.184 RESID 70 (P): CB 33.033 33.033 31.631 1.402 RESID 71 (P): HA 4.448 4.448 4.656 -0.208 RESID 71 (P): C 177.632 177.632 177.210 0.422 RESID 71 (P): CA 62.988 62.988 63.013 -0.025 RESID 71 (P): CB 32.129 32.129 32.106 0.023 RESID 72 (L): N 121.033 121.033 126.115 -5.082 RESID 72 (L): HA 4.646 4.646 4.249 0.397 RESID 72 (L): C 177.983 177.983 177.260 0.723 RESID 72 (L): CA 54.037 54.037 54.743 -0.706 RESID 72 (L): CB 43.384 43.384 39.531 3.853 RESID 72 (L): H 7.660 7.660 7.993 -0.333 RESID 73 (T): N 112.645 112.645 117.307 -4.662 RESID 73 (T): HA 4.289 4.289 4.130 0.159 RESID 73 (T): C 174.305 174.305 174.866 -0.561 RESID 73 (T): CA 62.324 62.324 64.446 -2.122 RESID 73 (T): CB 69.019 69.019 69.288 -0.269 RESID 73 (T): H 8.694 8.694 7.927 0.767 RESID 74 (S): N 114.234 114.234 115.313 -1.079 RESID 74 (S): HA 4.584 4.584 4.560 0.024 RESID 74 (S): C 172.833 172.833 173.354 -0.521 RESID 74 (S): CA 56.827 56.827 57.071 -0.244 RESID 74 (S): CB 64.678 64.678 65.305 -0.627 RESID 74 (S): H 7.503 7.503 7.707 -0.204 RESID 75 (I): N 123.720 123.720 122.487 1.233 RESID 75 (I): HA 4.079 4.079 4.203 -0.124 RESID 75 (I): C 174.819 174.819 175.116 -0.297 RESID 75 (I): CA 58.608 58.608 59.445 -0.837 RESID 75 (I): CB 37.788 37.788 37.857 -0.069 RESID 75 (I): H 8.498 8.498 8.316 0.182 RESID 76 (P): HA 4.408 4.408 4.540 -0.132 RESID 76 (P): C 176.339 176.339 177.130 -0.791 RESID 76 (P): CA 63.004 63.004 63.218 -0.214 RESID 76 (P): CB 32.136 32.136 31.441 0.695 RESID 77 (K): N 121.662 121.662 124.531 -2.869 RESID 77 (K): HA 4.335 4.335 3.881 0.454 RESID 77 (K): C 177.278 177.278 175.766 1.512 RESID 77 (K): CA 56.298 56.298 58.224 -1.926 RESID 77 (K): CB 32.777 32.777 31.395 1.382 RESID 77 (K): H 8.516 8.516 8.547 -0.031 RESID 78 (G): N 110.250 110.250 107.338 2.912 RESID 78 (G): C 172.995 172.995 173.136 -0.141 RESID 78 (G): CA 44.546 44.546 44.847 -0.301 RESID 78 (G): H 8.150 8.150 7.964 0.186 RESID 79 (E): N 121.820 121.820 122.316 -0.496 RESID 79 (E): HA 4.369 4.369 4.362 0.007 RESID 79 (E): C 175.847 175.847 175.225 0.622 RESID 79 (E): CA 56.977 56.977 56.946 0.031 RESID 79 (E): CB 30.638 30.638 30.351 0.287 RESID 79 (E): H 8.342 8.342 8.332 0.010 RESID 80 (W): N 126.690 126.690 126.845 -0.155 RESID 80 (W): HA 4.514 4.514 4.900 -0.386 RESID 80 (W): C 172.733 172.733 173.680 -0.947 RESID 80 (W): CA 59.568 59.568 57.060 2.508 RESID 80 (W): CB 30.409 30.409 31.845 -1.436 RESID 80 (W): H 9.370 9.370 8.726 0.644 RESID 81 (L): N 125.572 125.572 126.914 -1.342 RESID 81 (L): HA 5.021 5.021 4.173 0.848 RESID 81 (L): C 174.617 174.617 175.285 -0.668 RESID 81 (L): CA 51.434 51.434 52.471 -1.037 RESID 81 (L): CB 44.860 44.860 43.589 1.271 RESID 81 (L): H 6.540 6.540 7.869 -1.329 RESID 82 (C): N 125.868 125.868 120.753 5.115 RESID 82 (C): HA 3.529 3.529 4.029 -0.500 RESID 82 (C): C 172.652 172.652 175.147 -2.495 RESID 82 (C): CA 56.562 56.562 55.095 1.467 RESID 82 (C): CB 29.544 29.544 26.464 3.080 RESID 82 (C): H 9.086 9.086 7.792 1.294 RESID 83 (P): HA 4.068 4.068 4.000 0.068 RESID 83 (P): C 178.541 178.541 178.561 -0.020 RESID 83 (P): CA 65.267 65.267 66.017 -0.750 RESID 83 (P): CB 32.209 32.209 31.772 0.437 RESID 84 (R): N 117.140 117.140 117.838 -0.698 RESID 84 (R): HA 4.197 4.197 4.128 0.069 RESID 84 (R): C 177.983 177.983 178.615 -0.632 RESID 84 (R): CA 58.537 58.537 58.686 -0.149 RESID 84 (R): CB 30.815 30.815 29.318 1.497 RESID 84 (R): H 8.041 8.041 8.057 -0.016 RESID 85 (C): N 123.417 123.417 117.892 5.525 RESID 85 (C): HA 3.903 3.903 4.323 -0.420 RESID 85 (C): C 177.298 177.298 177.235 0.063 RESID 85 (C): CA 64.168 64.168 61.135 3.034 RESID 85 (C): CB 30.038 30.038 26.085 3.953 RESID 85 (C): H 8.210 8.210 7.828 0.382 RESID 86 (V): N 118.037 118.037 119.863 -1.826 RESID 86 (V): HA 3.640 3.640 3.706 -0.066 RESID 86 (V): C 176.623 176.623 176.648 -0.025 RESID 86 (V): CA 64.508 64.508 64.897 -0.389 RESID 86 (V): CB 31.802 31.802 31.514 0.288 RESID 86 (V): H 7.951 7.951 7.280 0.671 RESID 87 (V): N 119.227 119.227 117.348 1.879 RESID 87 (V): HA 3.976 3.976 3.785 0.191 RESID 87 (V): C 176.774 176.774 176.073 0.701 RESID 87 (V): CA 63.182 63.182 64.369 -1.187 RESID 87 (V): CB 32.210 32.210 31.823 0.387 RESID 87 (V): H 7.255 7.255 7.120 0.135 RESID 88 (E): N 122.469 122.469 119.586 2.883 RESID 88 (E): HA 4.199 4.199 4.135 0.064 RESID 88 (E): C 176.623 176.623 175.761 0.862 RESID 88 (E): CA 56.950 56.950 56.532 0.418 RESID 88 (E): CB 30.090 30.090 29.976 0.114 RESID 88 (E): H 7.986 7.986 7.803 0.183 RESID 89 (E): N 121.343 121.343 122.410 -1.067 RESID 89 (E): HA 4.189 4.189 4.113 0.076 RESID 89 (E): C 176.744 176.744 175.856 0.888 RESID 89 (E): CA 56.956 56.956 56.461 0.495 RESID 89 (E): CB 29.912 29.912 29.449 0.463 RESID 89 (E): H 8.168 8.168 8.617 -0.449 RESID 90 (V): N 120.127 120.127 122.170 -2.043 RESID 90 (V): HA 4.084 4.084 3.953 0.131 RESID 90 (V): C 176.290 176.290 176.688 -0.398 RESID 90 (V): CA 62.592 62.592 63.904 -1.312 RESID 90 (V): CB 32.527 32.527 32.037 0.490 RESID 90 (V): H 8.027 8.027 8.386 -0.359 RESID 91 (S): N 118.678 118.678 112.756 5.922 RESID 91 (S): HA 4.439 4.439 4.550 -0.111 RESID 91 (S): C 173.932 173.932 173.247 0.685 RESID 91 (S): CA 58.189 58.189 57.722 0.467 RESID 91 (S): CB 63.706 63.706 65.107 -1.401 RESID 91 (S): H 8.222 8.222 7.867 0.355 RESID 92 (K): N 124.547 124.547 123.345 1.202 RESID 92 (K): HA 4.607 4.607 4.697 -0.090 RESID 92 (K): C 174.395 174.395 174.297 0.098 RESID 92 (K): CA 54.272 54.272 54.031 0.241 RESID 92 (K): CB 32.646 32.646 33.492 -0.846 RESID 92 (K): H 8.165 8.165 8.547 -0.382 RESID 93 (P): HA 4.419 4.419 4.381 0.038 RESID 93 (P): C 176.194 176.194 175.973 0.221 RESID 93 (P): CA 63.418 63.418 63.270 0.148 RESID 93 (P): CB 31.896 31.896 31.716 0.180 N HA C CA CB H RESID 3 (M): -2.548 0.022 -0.604 1.088 -0.953 -0.116 RESID 4 (S): -0.073 0.225 -0.649 -0.375 1.946 -0.088 RESID 5 (G): -2.189 ----- -0.113 -0.247 ----- 0.086 RESID 6 (G): -3.647 ----- 0.772 0.201 ----- 0.100 RESID 7 (S): 0.534 ----- 0.805 -0.648 -0.575 -0.066 RESID 8 (P): ----- -0.601 1.172 0.551 0.177 ----- RESID 9 (L): 4.572 -0.376 2.039 1.676 -0.506 0.193 RESID 10 (A): 2.035 -0.357 0.010 0.080 -0.959 -0.079 RESID 11 (T): -2.961 0.073 -0.706 -1.159 0.655 -0.283 RESID 12 (G): -2.454 ----- 0.953 0.374 ----- 0.063 RESID 13 (T): -2.900 0.034 1.629 -0.482 -0.381 0.458 RESID 14 (T): -3.079 -0.225 -0.094 0.634 -0.697 0.120 RESID 15 (A): -2.981 -0.050 1.003 0.645 1.003 -0.093 RESID 16 (N): -3.459 -0.209 0.931 -0.108 -1.373 0.120 RESID 17 (T): -1.745 -0.125 1.195 0.303 0.022 -0.231 RESID 18 (R): -0.555 -0.309 1.317 0.120 -0.483 -0.217 RESID 19 (G): -1.253 ----- -0.079 0.180 ----- -0.219 RESID 20 (A): -0.264 -0.289 0.775 0.451 -0.057 0.221 RESID 21 (S): -3.621 -0.160 0.783 0.772 -1.126 -0.007 RESID 22 (Q): 0.564 -0.164 1.092 0.214 -0.210 -0.210 RESID 23 (K): 0.697 -0.236 0.039 0.239 0.086 -0.006 RESID 24 (K): -0.992 -0.127 -0.248 0.663 -0.438 0.066 RESID 25 (G): 0.775 ----- -0.624 0.286 ----- -0.082 RESID 26 (G): -0.534 ----- -0.235 -0.108 ----- 0.017 RESID 27 (E): 1.003 0.075 -0.822 0.145 -0.802 0.019 RESID 28 (P): ----- -0.316 ----- 1.035 0.889 ----- RESID 29 (P): ----- 0.012 -0.429 0.256 -0.393 ----- RESID 30 (A): 0.852 0.057 -0.353 0.327 -0.089 0.255 RESID 31 (L): -0.120 0.185 -1.283 -0.351 0.311 0.044 RESID 32 (I): 8.690 0.350 -0.112 -0.993 2.230 -0.493 RESID 33 (V): 6.863 -0.166 0.182 0.073 2.852 0.271 RESID 34 (D): -1.566 -0.142 -0.169 -0.896 -0.091 0.627 RESID 35 (P): ----- -0.014 -0.320 -0.660 -0.176 ----- RESID 36 (L): 1.289 -0.152 0.240 -0.115 -0.051 0.423 RESID 37 (M): 3.147 0.008 -0.629 0.710 0.884 0.043 RESID 38 (K): 1.276 0.005 -0.430 -0.293 0.198 0.467 RESID 39 (Y): -4.111 0.292 -1.312 -1.544 1.013 -0.558 RESID 40 (I): -3.730 -0.150 -0.046 -0.125 0.319 -0.025 RESID 41 (C): 2.264 -0.433 1.112 0.641 5.875 -0.359 RESID 42 (H): -1.601 0.025 -2.498 -1.712 -1.239 0.794 RESID 43 (I): 0.976 0.238 -0.398 -1.651 0.162 0.539 RESID 44 (C): 1.192 0.319 0.622 -0.370 3.168 0.385 RESID 45 (N): 1.602 0.045 -0.195 0.549 -0.194 -0.363 RESID 46 (R): -1.062 0.082 1.210 0.705 0.483 0.777 RESID 47 (G): -0.420 ----- -0.742 -0.084 ----- 0.186 RESID 48 (D): -2.837 0.231 -3.496 -3.785 -0.344 -0.258 RESID 49 (V): -3.275 -0.518 1.269 0.178 -1.181 0.631 RESID 50 (E): -2.122 -0.375 1.008 1.309 -0.725 1.079 RESID 51 (E): 0.978 0.189 0.121 0.051 -0.697 1.020 RESID 52 (S): 1.480 0.022 -0.850 0.435 0.335 0.652 RESID 53 (M): 2.503 -0.357 -0.887 -0.217 -0.424 0.322 RESID 54 (L): 4.142 -0.373 -0.526 -0.082 -0.787 0.380 RESID 55 (L): -1.849 -0.009 0.019 -0.610 -0.083 -0.046 RESID 56 (C): -1.815 0.364 1.255 1.165 4.770 0.141 RESID 57 (D): 1.186 0.140 -1.094 1.053 1.045 0.867 RESID 58 (G): 8.444 ----- 1.218 1.113 ----- 1.561 RESID 59 (C): 4.707 0.180 2.488 1.053 4.314 0.763 RESID 60 (D): -0.282 -0.175 -0.840 2.000 -0.629 -0.459 RESID 61 (D): 1.186 0.070 0.528 1.125 -0.655 1.005 RESID 62 (S): -4.134 0.670 0.911 -1.353 0.832 -0.326 RESID 63 (Y): -4.291 0.611 0.133 0.014 2.587 -0.108 RESID 64 (H): -2.636 0.236 1.560 0.617 0.829 1.282 RESID 65 (T): -1.869 -0.278 0.424 -1.105 -2.523 0.596 RESID 66 (F): -6.335 0.078 0.127 -2.638 -0.016 -1.375 RESID 67 (C): 6.096 0.052 -0.660 2.463 4.559 -0.378 RESID 68 (L): -0.366 -0.401 -0.458 1.349 -0.179 -0.774 RESID 69 (L): -1.977 -0.022 -0.648 -1.485 2.340 -0.224 RESID 70 (P): ----- 0.239 ----- 1.184 1.402 ----- RESID 71 (P): ----- -0.208 0.422 -0.025 0.023 ----- RESID 72 (L): -5.082 0.397 0.723 -0.706 3.853 -0.333 RESID 73 (T): -4.662 0.159 -0.561 -2.122 -0.269 0.767 RESID 74 (S): -1.079 0.024 -0.521 -0.244 -0.627 -0.204 RESID 75 (I): 1.233 -0.124 -0.297 -0.837 -0.069 0.182 RESID 76 (P): ----- -0.132 -0.791 -0.214 0.695 ----- RESID 77 (K): -2.869 0.454 1.512 -1.926 1.382 -0.031 RESID 78 (G): 2.912 ----- -0.141 -0.301 ----- 0.186 RESID 79 (E): -0.496 0.007 0.622 0.031 0.287 0.010 RESID 80 (W): -0.155 -0.386 -0.947 2.508 -1.436 0.644 RESID 81 (L): -1.342 0.848 -0.668 -1.037 1.271 -1.329 RESID 82 (C): 5.115 -0.500 -2.495 1.467 3.080 1.294 RESID 83 (P): ----- 0.068 -0.020 -0.750 0.437 ----- RESID 84 (R): -0.698 0.069 -0.632 -0.149 1.497 -0.016 RESID 85 (C): 5.525 -0.420 0.063 3.034 3.953 0.382 RESID 86 (V): -1.826 -0.066 -0.025 -0.389 0.288 0.671 RESID 87 (V): 1.879 0.191 0.701 -1.187 0.387 0.135 RESID 88 (E): 2.883 0.064 0.862 0.418 0.114 0.183 RESID 89 (E): -1.067 0.076 0.888 0.495 0.463 -0.449 RESID 90 (V): -2.043 0.131 -0.398 -1.312 0.490 -0.359 RESID 91 (S): 5.922 -0.111 0.685 0.467 -1.401 0.355 RESID 92 (K): 1.202 -0.090 0.098 0.241 -0.846 -0.382 RESID 93 (P): ----- 0.038 0.221 0.148 0.180 ----- DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 82 Average Difference: 0.088 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 100 Average Difference: -0.004 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 89 Average Difference: -0.064 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 92 Average Difference: -0.023 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 83 Average Difference: -0.490 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 83 Average Difference: -0.125 +/- 0.519 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.846 -0.096 RESID 2 (H): CA 56.292 56.292 55.293 0.999 RESID 2 (H): CB 30.558 30.558 30.623 -0.065 RESID 2 (H): H 8.134 8.134 8.320 -0.186 RESID 3 (M): N 123.164 123.164 126.460 -3.296 RESID 3 (M): HA 4.494 4.494 4.318 0.176 RESID 3 (M): C 176.078 176.078 175.204 0.874 RESID 3 (M): CA 55.504 55.504 54.949 0.555 RESID 3 (M): CB 32.860 32.860 31.620 1.240 RESID 3 (M): H 8.419 8.419 8.654 -0.235 RESID 4 (S): N 117.403 117.403 115.962 1.441 RESID 4 (S): HA 4.439 4.439 4.341 0.098 RESID 4 (S): C 175.011 175.011 175.595 -0.584 RESID 4 (S): CA 58.516 58.516 59.181 -0.665 RESID 4 (S): CB 63.773 63.773 63.109 0.664 RESID 4 (S): H 8.416 8.416 8.167 0.249 RESID 5 (G): N 111.174 111.174 111.963 -0.789 RESID 5 (G): C 174.567 174.567 174.144 0.423 RESID 5 (G): CA 45.185 45.185 46.287 -1.102 RESID 5 (G): H 8.475 8.475 9.088 -0.613 RESID 6 (G): N 108.594 108.594 107.992 0.602 RESID 6 (G): C 173.781 173.781 173.909 -0.128 RESID 6 (G): CA 44.983 44.983 44.670 0.313 RESID 6 (G): H 8.274 8.274 7.966 0.308 RESID 7 (S): N 116.558 116.558 118.169 -1.611 RESID 7 (S): C 172.995 172.995 173.933 -0.938 RESID 7 (S): CA 56.387 56.387 57.038 -0.651 RESID 7 (S): CB 63.508 63.508 63.837 -0.329 RESID 7 (S): H 8.220 8.220 8.301 -0.081 RESID 8 (P): HA 4.454 4.454 4.407 0.047 RESID 8 (P): C 176.864 176.864 176.173 0.691 RESID 8 (P): CA 63.349 63.349 62.978 0.370 RESID 8 (P): CB 32.010 32.010 32.139 -0.129 RESID 9 (L): N 121.497 121.497 125.962 -4.465 RESID 9 (L): HA 4.304 4.304 4.312 -0.008 RESID 9 (L): C 177.237 177.237 176.694 0.543 RESID 9 (L): CA 55.023 55.023 54.644 0.379 RESID 9 (L): CB 42.353 42.353 42.741 -0.388 RESID 9 (L): H 8.196 8.196 8.460 -0.264 RESID 10 (A): N 124.964 124.964 130.064 -5.100 RESID 10 (A): HA 4.402 4.402 4.417 -0.015 RESID 10 (A): C 177.812 177.812 176.433 1.379 RESID 10 (A): CA 52.408 52.408 52.171 0.237 RESID 10 (A): CB 19.238 19.238 18.546 0.692 RESID 10 (A): H 8.242 8.242 8.667 -0.425 RESID 11 (T): N 112.852 112.852 116.822 -3.970 RESID 11 (T): HA 4.341 4.341 4.551 -0.210 RESID 11 (T): C 175.181 175.181 174.356 0.825 RESID 11 (T): CA 61.870 61.870 61.935 -0.066 RESID 11 (T): CB 69.622 69.622 69.356 0.266 RESID 11 (T): H 8.081 8.081 8.043 0.038 RESID 12 (G): N 110.929 110.929 114.563 -3.634 RESID 12 (G): C 174.395 174.395 173.103 1.292 RESID 12 (G): CA 45.376 45.376 45.573 -0.197 RESID 12 (G): H 8.408 8.408 8.517 -0.109 RESID 13 (T): N 113.482 113.482 117.832 -4.350 RESID 13 (T): HA 4.445 4.445 4.683 -0.238 RESID 13 (T): C 174.889 174.889 174.342 0.547 RESID 13 (T): CA 61.816 61.816 61.382 0.435 RESID 13 (T): CB 69.812 69.812 69.813 -0.001 RESID 13 (T): H 8.130 8.130 8.089 0.041 RESID 14 (T): N 116.080 116.080 115.459 0.621 RESID 14 (T): HA 4.370 4.370 4.630 -0.260 RESID 14 (T): C 174.385 174.385 173.823 0.562 RESID 14 (T): CA 61.788 61.788 61.356 0.431 RESID 14 (T): CB 69.696 69.696 70.294 -0.598 RESID 14 (T): H 8.199 8.199 8.129 0.070 RESID 15 (A): N 126.054 126.054 128.367 -2.313 RESID 15 (A): HA 4.301 4.301 4.223 0.078 RESID 15 (A): C 177.469 177.469 177.824 -0.355 RESID 15 (A): CA 52.846 52.846 52.525 0.321 RESID 15 (A): CB 19.184 19.184 18.515 0.669 RESID 15 (A): H 8.349 8.349 8.185 0.164 RESID 16 (N): N 117.718 117.718 118.089 -0.371 RESID 16 (N): HA 4.744 4.744 4.609 0.135 RESID 16 (N): C 175.575 175.575 174.549 1.026 RESID 16 (N): CA 53.197 53.197 54.747 -1.550 RESID 16 (N): CB 38.732 38.732 37.682 1.050 RESID 16 (N): H 8.403 8.403 8.713 -0.310 RESID 17 (T): N 114.153 114.153 113.159 0.994 RESID 17 (T): HA 4.312 4.312 4.656 -0.344 RESID 17 (T): C 174.799 174.799 174.173 0.626 RESID 17 (T): CA 61.973 61.973 61.989 -0.016 RESID 17 (T): CB 69.624 69.624 70.143 -0.519 RESID 17 (T): H 8.081 8.081 8.175 -0.094 RESID 18 (R): N 122.990 122.990 120.926 2.064 RESID 18 (R): HA 4.325 4.325 4.114 0.211 RESID 18 (R): C 176.875 176.875 175.577 1.298 RESID 18 (R): CA 56.551 56.551 56.523 0.028 RESID 18 (R): CB 30.587 30.587 29.322 1.265 RESID 18 (R): H 8.351 8.351 8.704 -0.353 RESID 19 (G): N 109.993 109.993 107.952 2.041 RESID 19 (G): C 174.002 174.002 173.300 0.702 RESID 19 (G): CA 45.314 45.314 44.990 0.324 RESID 19 (G): H 8.394 8.394 8.350 0.044 RESID 20 (A): N 123.732 123.732 123.723 0.009 RESID 20 (A): HA 4.342 4.342 4.579 -0.237 RESID 20 (A): C 178.034 178.034 175.314 2.720 RESID 20 (A): CA 52.650 52.650 52.237 0.413 RESID 20 (A): CB 19.221 19.221 21.030 -1.809 RESID 20 (A): H 8.185 8.185 7.501 0.684 RESID 21 (S): N 114.750 114.750 116.460 -1.710 RESID 21 (S): HA 4.419 4.419 4.469 -0.050 RESID 21 (S): C 174.627 174.627 173.309 1.318 RESID 21 (S): CA 58.495 58.495 58.752 -0.258 RESID 21 (S): CB 63.697 63.697 63.849 -0.152 RESID 21 (S): H 8.319 8.319 8.430 -0.111 RESID 22 (Q): N 122.092 122.092 120.317 1.775 RESID 22 (Q): HA 4.344 4.344 4.194 0.150 RESID 22 (Q): C 175.857 175.857 174.388 1.469 RESID 22 (Q): CA 55.775 55.775 56.364 -0.589 RESID 22 (Q): CB 29.398 29.398 28.596 0.802 RESID 22 (Q): H 8.343 8.343 8.212 0.131 RESID 23 (K): N 122.663 122.663 124.056 -1.393 RESID 23 (K): HA 4.297 4.297 4.135 0.162 RESID 23 (K): C 176.502 176.502 176.897 -0.395 RESID 23 (K): CA 56.315 56.315 56.743 -0.428 RESID 23 (K): CB 33.048 33.048 32.658 0.390 RESID 23 (K): H 8.309 8.309 8.446 -0.137 RESID 24 (K): N 123.434 123.434 127.628 -4.194 RESID 24 (K): HA 4.326 4.326 4.390 -0.064 RESID 24 (K): C 177.026 177.026 176.919 0.107 RESID 24 (K): CA 56.359 56.359 55.688 0.671 RESID 24 (K): CB 32.993 32.993 32.739 0.254 RESID 24 (K): H 8.469 8.469 8.459 0.010 RESID 25 (G): N 110.813 110.813 110.409 0.404 RESID 25 (G): C 174.476 174.476 174.172 0.304 RESID 25 (G): CA 45.274 45.274 44.887 0.387 RESID 25 (G): H 8.531 8.531 8.314 0.217 RESID 26 (G): N 108.690 108.690 108.481 0.209 RESID 26 (G): C 173.851 173.851 173.459 0.392 RESID 26 (G): CA 45.069 45.069 45.316 -0.247 RESID 26 (G): H 8.279 8.279 8.198 0.081 RESID 27 (E): N 121.707 121.707 121.780 -0.073 RESID 27 (E): HA 4.584 4.584 4.542 0.042 RESID 27 (E): C 174.204 174.204 174.355 -0.151 RESID 27 (E): CA 54.440 54.440 54.516 -0.076 RESID 27 (E): CB 29.437 29.437 30.222 -0.785 RESID 27 (E): H 8.321 8.321 8.247 0.074 RESID 28 (P): HA 4.394 4.394 4.659 -0.265 RESID 28 (P): CA 62.811 62.811 61.847 0.964 RESID 28 (P): CB 32.158 32.158 31.572 0.586 RESID 29 (P): HA 4.397 4.397 4.343 0.054 RESID 29 (P): C 176.462 176.462 175.899 0.563 RESID 29 (P): CA 62.844 62.844 63.280 -0.436 RESID 29 (P): CB 31.961 31.961 30.776 1.185 RESID 30 (A): N 123.850 123.850 126.595 -2.745 RESID 30 (A): HA 4.274 4.274 4.450 -0.176 RESID 30 (A): C 177.368 177.368 177.109 0.259 RESID 30 (A): CA 52.257 52.257 52.090 0.167 RESID 30 (A): CB 19.237 19.237 19.789 -0.552 RESID 30 (A): H 8.290 8.290 8.362 -0.072 RESID 31 (L): N 121.430 121.430 121.873 -0.443 RESID 31 (L): HA 4.333 4.333 4.309 0.024 RESID 31 (L): C 176.804 176.804 176.053 0.751 RESID 31 (L): CA 55.015 55.015 54.637 0.378 RESID 31 (L): CB 42.444 42.444 41.087 1.357 RESID 31 (L): H 8.139 8.139 7.737 0.402 RESID 32 (I): N 123.070 123.070 121.969 1.101 RESID 32 (I): HA 4.168 4.168 3.801 0.367 RESID 32 (I): C 175.887 175.887 175.461 0.426 RESID 32 (I): CA 60.690 60.690 61.650 -0.960 RESID 32 (I): CB 38.477 38.477 36.646 1.831 RESID 32 (I): H 8.140 8.140 8.319 -0.179 RESID 33 (V): N 124.923 124.923 126.021 -1.098 RESID 33 (V): HA 4.087 4.087 4.005 0.082 RESID 33 (V): C 175.232 175.232 175.373 -0.141 RESID 33 (V): CA 61.851 61.851 62.276 -0.425 RESID 33 (V): CB 32.920 32.920 29.797 3.123 RESID 33 (V): H 8.198 8.198 8.532 -0.334 RESID 34 (D): N 125.813 125.813 126.627 -0.814 RESID 34 (D): HA 4.860 4.860 4.796 0.064 RESID 34 (D): C 174.919 174.919 174.574 0.345 RESID 34 (D): CA 51.926 51.926 52.689 -0.763 RESID 34 (D): CB 41.504 41.504 42.711 -1.207 RESID 34 (D): H 8.336 8.336 7.714 0.622 RESID 35 (P): HA 4.364 4.364 4.271 0.093 RESID 35 (P): C 177.091 177.091 176.985 0.106 RESID 35 (P): CA 63.514 63.514 64.334 -0.820 RESID 35 (P): CB 32.173 32.173 32.124 0.049 RESID 36 (L): N 119.977 119.977 113.056 6.921 RESID 36 (L): HA 4.256 4.256 4.298 -0.042 RESID 36 (L): C 177.479 177.479 175.518 1.961 RESID 36 (L): CA 55.226 55.226 54.821 0.406 RESID 36 (L): CB 41.635 41.635 42.535 -0.900 RESID 36 (L): H 8.316 8.316 7.563 0.753 RESID 37 (M): N 120.231 120.231 118.947 1.284 RESID 37 (M): HA 4.326 4.326 4.183 0.143 RESID 37 (M): C 175.171 175.171 176.875 -1.704 RESID 37 (M): CA 55.160 55.160 57.764 -2.604 RESID 37 (M): CB 32.514 32.514 32.904 -0.390 RESID 37 (M): H 7.893 7.893 7.680 0.213 RESID 38 (K): N 122.361 122.361 120.574 1.787 RESID 38 (K): HA 4.160 4.160 4.246 -0.086 RESID 38 (K): C 175.837 175.837 175.950 -0.113 RESID 38 (K): CA 56.105 56.105 55.184 0.921 RESID 38 (K): CB 33.214 33.214 30.265 2.949 RESID 38 (K): H 7.929 7.929 7.795 0.134 RESID 39 (Y): N 120.347 120.347 123.702 -3.355 RESID 39 (Y): HA 4.570 4.570 4.418 0.152 RESID 39 (Y): C 174.325 174.325 175.114 -0.789 RESID 39 (Y): CA 57.424 57.424 58.325 -0.901 RESID 39 (Y): CB 38.609 38.609 37.465 1.144 RESID 39 (Y): H 8.020 8.020 7.808 0.212 RESID 40 (I): N 119.688 119.688 123.017 -3.329 RESID 40 (I): HA 3.975 3.975 4.256 -0.281 RESID 40 (I): C 175.181 175.181 175.320 -0.139 RESID 40 (I): CA 58.580 58.580 58.050 0.530 RESID 40 (I): CB 39.694 39.694 40.321 -0.627 RESID 40 (I): H 8.000 8.000 7.924 0.076 RESID 41 (C): N 129.049 129.049 127.348 1.701 RESID 41 (C): HA 3.972 3.972 4.264 -0.292 RESID 41 (C): C 177.197 177.197 176.139 1.058 RESID 41 (C): CA 59.057 59.057 58.822 0.235 RESID 41 (C): CB 31.374 31.374 25.171 6.203 RESID 41 (C): H 7.990 7.990 8.533 -0.543 RESID 42 (H): N 127.633 127.633 128.640 -1.007 RESID 42 (H): HA 4.132 4.132 4.104 0.028 RESID 42 (H): C 174.385 174.385 176.441 -2.056 RESID 42 (H): CA 57.991 57.991 58.924 -0.933 RESID 42 (H): CB 28.700 28.700 30.014 -1.314 RESID 42 (H): H 8.933 8.933 8.709 0.224 RESID 43 (I): N 119.482 119.482 118.871 0.611 RESID 43 (I): HA 4.165 4.165 3.661 0.504 RESID 43 (I): C 176.673 176.673 177.262 -0.589 RESID 43 (I): CA 62.122 62.122 63.964 -1.842 RESID 43 (I): CB 38.334 38.334 38.302 0.032 RESID 43 (I): H 8.944 8.944 8.150 0.794 RESID 44 (C): N 117.996 117.996 115.920 2.076 RESID 44 (C): HA 4.884 4.884 4.524 0.360 RESID 44 (C): C 176.008 176.008 174.734 1.274 RESID 44 (C): CA 59.001 59.001 58.955 0.046 RESID 44 (C): CB 31.055 31.055 27.936 3.119 RESID 44 (C): H 8.221 8.221 7.792 0.429 RESID 45 (N): N 117.410 117.410 116.981 0.429 RESID 45 (N): HA 4.387 4.387 4.297 0.090 RESID 45 (N): C 173.893 173.893 173.877 0.016 RESID 45 (N): CA 55.014 55.014 54.336 0.679 RESID 45 (N): CB 37.854 37.854 37.676 0.178 RESID 45 (N): H 8.040 8.040 8.435 -0.395 RESID 46 (R): N 117.127 117.127 118.177 -1.050 RESID 46 (R): HA 4.720 4.720 4.696 0.024 RESID 46 (R): C 176.865 176.865 175.798 1.067 RESID 46 (R): CA 55.427 55.427 54.442 0.985 RESID 46 (R): CB 34.152 34.152 32.404 1.748 RESID 46 (R): H 8.201 8.201 7.388 0.813 RESID 47 (G): N 109.334 109.334 110.452 -1.118 RESID 47 (G): C 173.670 173.670 174.220 -0.550 RESID 47 (G): CA 45.017 45.017 44.820 0.197 RESID 47 (G): H 8.902 8.902 8.900 0.002 RESID 48 (D): N 117.908 117.908 120.245 -2.337 RESID 48 (D): HA 4.700 4.700 4.554 0.146 RESID 48 (D): C 173.871 173.871 177.134 -3.263 RESID 48 (D): CA 52.409 52.409 55.570 -3.161 RESID 48 (D): CB 40.859 40.859 41.402 -0.543 RESID 48 (D): H 8.046 8.046 8.037 0.009 RESID 49 (V): N 117.921 117.921 122.741 -4.820 RESID 49 (V): HA 3.703 3.703 4.122 -0.419 RESID 49 (V): C 177.096 177.096 176.370 0.726 RESID 49 (V): CA 62.491 62.491 62.730 -0.239 RESID 49 (V): CB 29.423 29.423 30.235 -0.812 RESID 49 (V): H 8.772 8.772 8.200 0.572 RESID 50 (E): N 120.434 120.434 126.840 -6.406 RESID 50 (E): HA 3.832 3.832 4.156 -0.324 RESID 50 (E): C 178.779 178.779 178.337 0.442 RESID 50 (E): CA 59.920 59.920 58.740 1.180 RESID 50 (E): CB 29.137 29.137 29.635 -0.498 RESID 50 (E): H 9.047 9.047 8.167 0.880 RESID 51 (E): N 119.158 119.158 119.613 -0.455 RESID 51 (E): HA 4.307 4.307 4.120 0.187 RESID 51 (E): C 177.358 177.358 176.834 0.524 RESID 51 (E): CA 58.256 58.256 58.383 -0.127 RESID 51 (E): CB 28.225 28.225 29.500 -1.275 RESID 51 (E): H 9.822 9.822 8.846 0.976 RESID 52 (S): N 116.430 116.430 112.956 3.474 RESID 52 (S): HA 4.716 4.716 4.596 0.120 RESID 52 (S): C 172.309 172.309 173.603 -1.294 RESID 52 (S): CA 57.745 57.745 58.430 -0.685 RESID 52 (S): CB 64.494 64.494 63.981 0.513 RESID 52 (S): H 8.291 8.291 8.111 0.180 RESID 53 (M): N 121.812 121.812 123.746 -1.934 RESID 53 (M): HA 4.577 4.577 4.481 0.096 RESID 53 (M): C 174.385 174.385 174.956 -0.571 RESID 53 (M): CA 54.784 54.784 56.007 -1.222 RESID 53 (M): CB 33.410 33.410 33.121 0.289 RESID 53 (M): H 7.648 7.648 7.377 0.271 RESID 54 (L): N 128.167 128.167 128.211 -0.044 RESID 54 (L): HA 4.248 4.248 4.629 -0.381 RESID 54 (L): C 175.111 175.111 175.303 -0.192 RESID 54 (L): CA 53.623 53.623 53.260 0.363 RESID 54 (L): CB 43.759 43.759 44.734 -0.975 RESID 54 (L): H 9.007 9.007 8.734 0.273 RESID 55 (L): N 122.173 122.173 123.362 -1.189 RESID 55 (L): HA 4.805 4.805 4.994 -0.189 RESID 55 (L): C 176.260 176.260 176.417 -0.157 RESID 55 (L): CA 53.247 53.247 53.393 -0.146 RESID 55 (L): CB 43.273 43.273 43.241 0.032 RESID 55 (L): H 8.139 8.139 8.243 -0.104 RESID 56 (C): N 126.541 126.541 128.174 -1.633 RESID 56 (C): HA 4.726 4.726 4.688 0.038 RESID 56 (C): C 177.671 177.671 176.451 1.220 RESID 56 (C): CA 60.220 60.220 59.139 1.081 RESID 56 (C): CB 31.083 31.083 26.491 4.592 RESID 56 (C): H 8.996 8.996 9.107 -0.111 RESID 57 (D): N 130.338 130.338 129.288 1.050 RESID 57 (D): HA 4.667 4.667 4.510 0.157 RESID 57 (D): C 176.159 176.159 177.148 -0.989 RESID 57 (D): CA 57.457 57.457 56.709 0.748 RESID 57 (D): CB 42.201 42.201 41.044 1.157 RESID 57 (D): H 9.373 9.373 8.700 0.673 RESID 58 (G): N 114.137 114.137 105.804 8.333 RESID 58 (G): C 174.801 174.801 174.227 0.574 RESID 58 (G): CA 45.982 45.982 44.867 1.115 RESID 58 (G): H 10.023 10.023 8.518 1.505 RESID 59 (C): N 120.775 120.775 117.724 3.051 RESID 59 (C): HA 4.891 4.891 4.662 0.229 RESID 59 (C): C 175.564 175.564 172.863 2.701 RESID 59 (C): CA 58.741 58.741 57.261 1.480 RESID 59 (C): CB 33.079 33.079 28.655 4.424 RESID 59 (C): H 8.132 8.132 7.416 0.716 RESID 60 (D): N 119.232 119.232 122.519 -3.287 RESID 60 (D): HA 4.689 4.689 4.842 -0.153 RESID 60 (D): C 174.738 174.738 174.353 0.385 RESID 60 (D): CA 56.465 56.465 54.503 1.962 RESID 60 (D): CB 41.041 41.041 41.011 0.029 RESID 60 (D): H 8.085 8.085 8.408 -0.323 RESID 61 (D): N 121.704 121.704 123.158 -1.454 RESID 61 (D): HA 4.849 4.849 4.627 0.222 RESID 61 (D): C 175.454 175.454 173.887 1.567 RESID 61 (D): CA 55.493 55.493 53.971 1.522 RESID 61 (D): CB 42.194 42.194 43.727 -1.533 RESID 61 (D): H 8.703 8.703 8.375 0.328 RESID 62 (S): N 113.381 113.381 115.976 -2.595 RESID 62 (S): HA 5.703 5.703 5.724 -0.021 RESID 62 (S): C 173.821 173.821 173.171 0.650 RESID 62 (S): CA 56.165 56.165 57.649 -1.484 RESID 62 (S): CB 65.275 65.275 65.804 -0.529 RESID 62 (S): H 8.313 8.313 8.562 -0.249 RESID 63 (Y): N 120.467 120.467 121.977 -1.510 RESID 63 (Y): HA 5.351 5.351 4.678 0.673 RESID 63 (Y): C 175.393 175.393 175.264 0.129 RESID 63 (Y): CA 56.687 56.687 56.661 0.026 RESID 63 (Y): CB 44.326 44.326 42.224 2.102 RESID 63 (Y): H 8.815 8.815 8.973 -0.158 RESID 64 (H): N 121.957 121.957 122.095 -0.138 RESID 64 (H): HA 4.850 4.850 4.735 0.115 RESID 64 (H): C 178.559 178.559 177.116 1.443 RESID 64 (H): CA 57.490 57.490 56.034 1.456 RESID 64 (H): CB 31.036 31.036 30.229 0.807 RESID 64 (H): H 9.276 9.276 8.033 1.243 RESID 65 (T): N 113.100 113.100 115.928 -2.828 RESID 65 (T): HA 3.603 3.603 3.881 -0.278 RESID 65 (T): C 176.824 176.824 175.918 0.906 RESID 65 (T): CA 64.805 64.805 65.841 -1.036 RESID 65 (T): CB 66.441 66.441 68.834 -2.393 RESID 65 (T): H 8.832 8.832 8.145 0.687 RESID 66 (F): N 111.288 111.288 114.246 -2.958 RESID 66 (F): HA 4.725 4.725 5.072 -0.347 RESID 66 (F): C 176.846 176.846 175.434 1.412 RESID 66 (F): CA 56.215 56.215 55.882 0.333 RESID 66 (F): CB 37.430 37.430 37.011 0.419 RESID 66 (F): H 6.541 6.541 7.717 -1.176 RESID 67 (C): N 123.228 123.228 118.506 4.722 RESID 67 (C): HA 4.493 4.493 4.375 0.118 RESID 67 (C): C 174.627 174.627 175.475 -0.848 RESID 67 (C): CA 62.136 62.136 60.966 1.170 RESID 67 (C): CB 30.603 30.603 27.925 2.678 RESID 67 (C): H 7.384 7.384 7.301 0.083 RESID 68 (L): N 119.645 119.645 121.108 -1.463 RESID 68 (L): HA 4.127 4.127 4.464 -0.337 RESID 68 (L): C 174.738 174.738 175.164 -0.426 RESID 68 (L): CA 55.011 55.011 54.956 0.055 RESID 68 (L): CB 44.123 44.123 42.560 1.563 RESID 68 (L): H 6.514 6.514 7.621 -1.107 RESID 69 (L): N 119.803 119.803 120.201 -0.398 RESID 69 (L): HA 4.683 4.683 5.050 -0.367 RESID 69 (L): C 174.879 174.879 175.761 -0.882 RESID 69 (L): CA 51.217 51.217 51.514 -0.297 RESID 69 (L): CB 44.335 44.335 41.414 2.921 RESID 69 (L): H 8.050 8.050 8.222 -0.172 RESID 70 (P): HA 5.034 5.034 4.731 0.303 RESID 70 (P): CA 62.045 62.045 61.777 0.268 RESID 70 (P): CB 33.033 33.033 31.537 1.496 RESID 71 (P): HA 4.448 4.448 4.749 -0.301 RESID 71 (P): C 177.632 177.632 177.051 0.581 RESID 71 (P): CA 62.988 62.988 62.650 0.338 RESID 71 (P): CB 32.129 32.129 32.595 -0.466 RESID 72 (L): N 121.033 121.033 122.726 -1.693 RESID 72 (L): HA 4.646 4.646 4.290 0.356 RESID 72 (L): C 177.983 177.983 178.060 -0.077 RESID 72 (L): CA 54.037 54.037 55.292 -1.255 RESID 72 (L): CB 43.384 43.384 41.231 2.153 RESID 72 (L): H 7.660 7.660 7.945 -0.285 RESID 73 (T): N 112.645 112.645 117.847 -5.202 RESID 73 (T): HA 4.289 4.289 4.246 0.043 RESID 73 (T): C 174.305 174.305 175.021 -0.716 RESID 73 (T): CA 62.324 62.324 63.949 -1.625 RESID 73 (T): CB 69.019 69.019 69.243 -0.224 RESID 73 (T): H 8.694 8.694 8.421 0.273 RESID 74 (S): N 114.234 114.234 115.150 -0.916 RESID 74 (S): HA 4.584 4.584 4.636 -0.052 RESID 74 (S): C 172.833 172.833 173.229 -0.396 RESID 74 (S): CA 56.827 56.827 57.391 -0.564 RESID 74 (S): CB 64.678 64.678 65.296 -0.618 RESID 74 (S): H 7.503 7.503 7.619 -0.116 RESID 75 (I): N 123.720 123.720 123.796 -0.076 RESID 75 (I): HA 4.079 4.079 4.202 -0.123 RESID 75 (I): C 174.819 174.819 175.363 -0.544 RESID 75 (I): CA 58.608 58.608 59.958 -1.350 RESID 75 (I): CB 37.788 37.788 38.141 -0.353 RESID 75 (I): H 8.498 8.498 8.409 0.089 RESID 76 (P): HA 4.408 4.408 4.731 -0.323 RESID 76 (P): C 176.339 176.339 176.501 -0.162 RESID 76 (P): CA 63.004 63.004 62.266 0.738 RESID 76 (P): CB 32.136 32.136 29.873 2.263 RESID 77 (K): N 121.662 121.662 117.422 4.240 RESID 77 (K): HA 4.335 4.335 3.912 0.423 RESID 77 (K): C 177.278 177.278 176.690 0.588 RESID 77 (K): CA 56.298 56.298 58.931 -2.633 RESID 77 (K): CB 32.777 32.777 30.886 1.891 RESID 77 (K): H 8.516 8.516 8.165 0.351 RESID 78 (G): N 110.250 110.250 105.308 4.942 RESID 78 (G): C 172.995 172.995 175.254 -2.259 RESID 78 (G): CA 44.546 44.546 45.446 -0.900 RESID 78 (G): H 8.150 8.150 8.104 0.046 RESID 79 (E): N 121.820 121.820 122.982 -1.162 RESID 79 (E): HA 4.369 4.369 4.343 0.026 RESID 79 (E): C 175.847 175.847 175.446 0.401 RESID 79 (E): CA 56.977 56.977 55.408 1.569 RESID 79 (E): CB 30.638 30.638 28.889 1.749 RESID 79 (E): H 8.342 8.342 8.262 0.080 RESID 80 (W): N 126.690 126.690 121.712 4.978 RESID 80 (W): HA 4.514 4.514 4.850 -0.336 RESID 80 (W): C 172.733 172.733 173.895 -1.162 RESID 80 (W): CA 59.568 59.568 56.736 2.832 RESID 80 (W): CB 30.409 30.409 31.369 -0.960 RESID 80 (W): H 9.370 9.370 7.733 1.637 RESID 81 (L): N 125.572 125.572 128.154 -2.582 RESID 81 (L): HA 5.021 5.021 4.258 0.763 RESID 81 (L): C 174.617 174.617 175.839 -1.222 RESID 81 (L): CA 51.434 51.434 52.647 -1.213 RESID 81 (L): CB 44.860 44.860 43.427 1.433 RESID 81 (L): H 6.540 6.540 7.878 -1.338 RESID 82 (C): N 125.868 125.868 120.826 5.042 RESID 82 (C): HA 3.529 3.529 3.932 -0.403 RESID 82 (C): C 172.652 172.652 175.284 -2.632 RESID 82 (C): CA 56.562 56.562 54.852 1.710 RESID 82 (C): CB 29.544 29.544 26.722 2.822 RESID 82 (C): H 9.086 9.086 7.987 1.099 RESID 83 (P): HA 4.068 4.068 4.042 0.026 RESID 83 (P): C 178.541 178.541 178.376 0.165 RESID 83 (P): CA 65.267 65.267 65.054 0.213 RESID 83 (P): CB 32.209 32.209 31.895 0.314 RESID 84 (R): N 117.140 117.140 119.188 -2.048 RESID 84 (R): HA 4.197 4.197 4.133 0.064 RESID 84 (R): C 177.983 177.983 178.244 -0.261 RESID 84 (R): CA 58.537 58.537 58.864 -0.327 RESID 84 (R): CB 30.815 30.815 28.809 2.006 RESID 84 (R): H 8.041 8.041 8.025 0.016 RESID 85 (C): N 123.417 123.417 118.357 5.060 RESID 85 (C): HA 3.903 3.903 4.241 -0.338 RESID 85 (C): C 177.298 177.298 177.047 0.251 RESID 85 (C): CA 64.168 64.168 62.663 1.505 RESID 85 (C): CB 30.038 30.038 25.683 4.356 RESID 85 (C): H 8.210 8.210 7.603 0.607 RESID 86 (V): N 118.037 118.037 118.677 -0.640 RESID 86 (V): HA 3.640 3.640 3.711 -0.071 RESID 86 (V): C 176.623 176.623 177.380 -0.757 RESID 86 (V): CA 64.508 64.508 66.198 -1.690 RESID 86 (V): CB 31.802 31.802 31.227 0.575 RESID 86 (V): H 7.951 7.951 7.369 0.582 RESID 87 (V): N 119.227 119.227 112.215 7.012 RESID 87 (V): HA 3.976 3.976 4.062 -0.086 RESID 87 (V): C 176.774 176.774 177.351 -0.577 RESID 87 (V): CA 63.182 63.182 63.849 -0.667 RESID 87 (V): CB 32.210 32.210 32.443 -0.233 RESID 87 (V): H 7.255 7.255 7.234 0.021 RESID 88 (E): N 122.469 122.469 120.847 1.622 RESID 88 (E): HA 4.199 4.199 4.241 -0.042 RESID 88 (E): C 176.623 176.623 177.393 -0.770 RESID 88 (E): CA 56.950 56.950 57.347 -0.397 RESID 88 (E): CB 30.090 30.090 30.248 -0.158 RESID 88 (E): H 7.986 7.986 8.357 -0.370 RESID 89 (E): N 121.343 121.343 121.394 -0.051 RESID 89 (E): HA 4.189 4.189 4.385 -0.196 RESID 89 (E): C 176.744 176.744 175.683 1.061 RESID 89 (E): CA 56.956 56.956 55.796 1.160 RESID 89 (E): CB 29.912 29.912 29.785 0.127 RESID 89 (E): H 8.168 8.168 7.728 0.440 RESID 90 (V): N 120.127 120.127 127.338 -7.211 RESID 90 (V): HA 4.084 4.084 4.076 0.008 RESID 90 (V): C 176.290 176.290 176.029 0.261 RESID 90 (V): CA 62.592 62.592 62.137 0.455 RESID 90 (V): CB 32.527 32.527 30.962 1.565 RESID 90 (V): H 8.027 8.027 8.507 -0.480 RESID 91 (S): N 118.678 118.678 123.571 -4.893 RESID 91 (S): HA 4.439 4.439 4.245 0.194 RESID 91 (S): C 173.932 173.932 174.863 -0.931 RESID 91 (S): CA 58.189 58.189 60.361 -2.172 RESID 91 (S): CB 63.706 63.706 63.645 0.061 RESID 91 (S): H 8.222 8.222 8.525 -0.303 RESID 92 (K): N 124.547 124.547 120.888 3.659 RESID 92 (K): HA 4.607 4.607 4.706 -0.099 RESID 92 (K): C 174.395 174.395 174.145 0.250 RESID 92 (K): CA 54.272 54.272 53.346 0.926 RESID 92 (K): CB 32.646 32.646 33.417 -0.771 RESID 92 (K): H 8.165 8.165 8.006 0.159 RESID 93 (P): HA 4.419 4.419 4.398 0.021 RESID 93 (P): C 176.194 176.194 176.230 -0.036 RESID 93 (P): CA 63.418 63.418 63.141 0.277 RESID 93 (P): CB 31.896 31.896 31.626 0.270 N HA C CA CB H RESID 3 (M): -3.296 0.176 0.874 0.555 1.240 -0.235 RESID 4 (S): 1.441 0.098 -0.584 -0.665 0.664 0.249 RESID 5 (G): -0.789 ----- 0.423 -1.102 ----- -0.613 RESID 6 (G): 0.602 ----- -0.128 0.313 ----- 0.308 RESID 7 (S): -1.611 ----- -0.938 -0.651 -0.329 -0.081 RESID 8 (P): ----- 0.047 0.691 0.370 -0.129 ----- RESID 9 (L): -4.465 -0.008 0.543 0.379 -0.388 -0.264 RESID 10 (A): -5.100 -0.015 1.379 0.237 0.692 -0.425 RESID 11 (T): -3.970 -0.210 0.825 -0.066 0.266 0.038 RESID 12 (G): -3.634 ----- 1.292 -0.197 ----- -0.109 RESID 13 (T): -4.350 -0.238 0.547 0.435 -0.001 0.041 RESID 14 (T): 0.621 -0.260 0.562 0.431 -0.598 0.070 RESID 15 (A): -2.313 0.078 -0.355 0.321 0.669 0.164 RESID 16 (N): -0.371 0.135 1.026 -1.550 1.050 -0.310 RESID 17 (T): 0.994 -0.344 0.626 -0.016 -0.519 -0.094 RESID 18 (R): 2.064 0.211 1.298 0.028 1.265 -0.353 RESID 19 (G): 2.041 ----- 0.702 0.324 ----- 0.044 RESID 20 (A): 0.009 -0.237 2.720 0.413 -1.809 0.684 RESID 21 (S): -1.710 -0.050 1.318 -0.258 -0.152 -0.111 RESID 22 (Q): 1.775 0.150 1.469 -0.589 0.802 0.131 RESID 23 (K): -1.393 0.162 -0.395 -0.428 0.390 -0.137 RESID 24 (K): -4.194 -0.064 0.107 0.671 0.254 0.010 RESID 25 (G): 0.404 ----- 0.304 0.387 ----- 0.217 RESID 26 (G): 0.209 ----- 0.392 -0.247 ----- 0.081 RESID 27 (E): -0.073 0.042 -0.151 -0.076 -0.785 0.074 RESID 28 (P): ----- -0.265 ----- 0.964 0.586 ----- RESID 29 (P): ----- 0.054 0.563 -0.436 1.185 ----- RESID 30 (A): -2.745 -0.176 0.259 0.167 -0.552 -0.072 RESID 31 (L): -0.443 0.024 0.751 0.378 1.357 0.402 RESID 32 (I): 1.101 0.367 0.426 -0.960 1.831 -0.179 RESID 33 (V): -1.098 0.082 -0.141 -0.425 3.123 -0.334 RESID 34 (D): -0.814 0.064 0.345 -0.763 -1.207 0.622 RESID 35 (P): ----- 0.093 0.106 -0.820 0.049 ----- RESID 36 (L): 6.921 -0.042 1.961 0.406 -0.900 0.753 RESID 37 (M): 1.284 0.143 -1.704 -2.604 -0.390 0.213 RESID 38 (K): 1.787 -0.086 -0.113 0.921 2.949 0.134 RESID 39 (Y): -3.355 0.152 -0.789 -0.901 1.144 0.212 RESID 40 (I): -3.329 -0.281 -0.139 0.530 -0.627 0.076 RESID 41 (C): 1.701 -0.292 1.058 0.235 6.203 -0.543 RESID 42 (H): -1.007 0.028 -2.056 -0.933 -1.314 0.224 RESID 43 (I): 0.611 0.504 -0.589 -1.842 0.032 0.794 RESID 44 (C): 2.076 0.360 1.274 0.046 3.119 0.429 RESID 45 (N): 0.429 0.090 0.016 0.679 0.178 -0.395 RESID 46 (R): -1.050 0.024 1.067 0.985 1.748 0.813 RESID 47 (G): -1.118 ----- -0.550 0.197 ----- 0.002 RESID 48 (D): -2.337 0.146 -3.263 -3.161 -0.543 0.009 RESID 49 (V): -4.820 -0.419 0.726 -0.239 -0.812 0.572 RESID 50 (E): -6.406 -0.324 0.442 1.180 -0.498 0.880 RESID 51 (E): -0.455 0.187 0.524 -0.127 -1.275 0.976 RESID 52 (S): 3.474 0.120 -1.294 -0.685 0.513 0.180 RESID 53 (M): -1.934 0.096 -0.571 -1.222 0.289 0.271 RESID 54 (L): -0.044 -0.381 -0.192 0.363 -0.975 0.273 RESID 55 (L): -1.189 -0.189 -0.157 -0.146 0.032 -0.104 RESID 56 (C): -1.633 0.038 1.220 1.081 4.592 -0.111 RESID 57 (D): 1.050 0.157 -0.989 0.748 1.157 0.673 RESID 58 (G): 8.333 ----- 0.574 1.115 ----- 1.505 RESID 59 (C): 3.051 0.229 2.701 1.480 4.424 0.716 RESID 60 (D): -3.287 -0.153 0.385 1.962 0.029 -0.323 RESID 61 (D): -1.454 0.222 1.567 1.522 -1.533 0.328 RESID 62 (S): -2.595 -0.021 0.650 -1.484 -0.529 -0.249 RESID 63 (Y): -1.510 0.673 0.129 0.026 2.102 -0.158 RESID 64 (H): -0.138 0.115 1.443 1.456 0.807 1.243 RESID 65 (T): -2.828 -0.278 0.906 -1.036 -2.393 0.687 RESID 66 (F): -2.958 -0.347 1.412 0.333 0.419 -1.176 RESID 67 (C): 4.722 0.118 -0.848 1.170 2.678 0.083 RESID 68 (L): -1.463 -0.337 -0.426 0.055 1.563 -1.107 RESID 69 (L): -0.398 -0.367 -0.882 -0.297 2.921 -0.172 RESID 70 (P): ----- 0.303 ----- 0.268 1.496 ----- RESID 71 (P): ----- -0.301 0.581 0.338 -0.466 ----- RESID 72 (L): -1.693 0.356 -0.077 -1.255 2.153 -0.285 RESID 73 (T): -5.202 0.043 -0.716 -1.625 -0.224 0.273 RESID 74 (S): -0.916 -0.052 -0.396 -0.564 -0.618 -0.116 RESID 75 (I): -0.076 -0.123 -0.544 -1.350 -0.353 0.089 RESID 76 (P): ----- -0.323 -0.162 0.738 2.263 ----- RESID 77 (K): 4.240 0.423 0.588 -2.633 1.891 0.351 RESID 78 (G): 4.942 ----- -2.259 -0.900 ----- 0.046 RESID 79 (E): -1.162 0.026 0.401 1.569 1.749 0.080 RESID 80 (W): 4.978 -0.336 -1.162 2.832 -0.960 1.637 RESID 81 (L): -2.582 0.763 -1.222 -1.213 1.433 -1.338 RESID 82 (C): 5.042 -0.403 -2.632 1.710 2.822 1.099 RESID 83 (P): ----- 0.026 0.165 0.213 0.314 ----- RESID 84 (R): -2.048 0.064 -0.261 -0.327 2.006 0.016 RESID 85 (C): 5.060 -0.338 0.251 1.505 4.356 0.607 RESID 86 (V): -0.640 -0.071 -0.757 -1.690 0.575 0.582 RESID 87 (V): 7.012 -0.086 -0.577 -0.667 -0.233 0.021 RESID 88 (E): 1.622 -0.042 -0.770 -0.397 -0.158 -0.370 RESID 89 (E): -0.051 -0.196 1.061 1.160 0.127 0.440 RESID 90 (V): -7.211 0.008 0.261 0.455 1.565 -0.480 RESID 91 (S): -4.893 0.194 -0.931 -2.172 0.061 -0.303 RESID 92 (K): 3.659 -0.099 0.250 0.926 -0.771 0.159 RESID 93 (P): ----- 0.021 -0.036 0.277 0.270 ----- DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 82 Average Difference: 0.377 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 100 Average Difference: 0.018 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 89 Average Difference: -0.128 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 92 Average Difference: 0.031 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.661 ppm Count: 83 Average Difference: -0.642 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 83 Average Difference: -0.119 +/- 0.515 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.664 0.086 RESID 2 (H): CA 56.292 56.292 55.237 1.055 RESID 2 (H): CB 30.558 30.558 29.378 1.180 RESID 2 (H): H 8.134 8.134 8.768 -0.634 RESID 3 (M): N 123.164 123.164 127.371 -4.207 RESID 3 (M): HA 4.494 4.494 4.462 0.032 RESID 3 (M): C 176.078 176.078 175.886 0.192 RESID 3 (M): CA 55.504 55.504 55.150 0.354 RESID 3 (M): CB 32.860 32.860 32.430 0.430 RESID 3 (M): H 8.419 8.419 8.665 -0.246 RESID 4 (S): N 117.403 117.403 121.232 -3.829 RESID 4 (S): HA 4.439 4.439 4.567 -0.128 RESID 4 (S): C 175.011 175.011 175.611 -0.600 RESID 4 (S): CA 58.516 58.516 57.537 0.979 RESID 4 (S): CB 63.773 63.773 62.107 1.666 RESID 4 (S): H 8.416 8.416 8.405 0.011 RESID 5 (G): N 111.174 111.174 114.320 -3.146 RESID 5 (G): C 174.567 174.567 174.475 0.092 RESID 5 (G): CA 45.185 45.185 44.511 0.674 RESID 5 (G): H 8.475 8.475 8.277 0.198 RESID 6 (G): N 108.594 108.594 112.279 -3.685 RESID 6 (G): C 173.781 173.781 173.813 -0.032 RESID 6 (G): CA 44.983 44.983 45.672 -0.689 RESID 6 (G): H 8.274 8.274 8.103 0.171 RESID 7 (S): N 116.558 116.558 114.852 1.706 RESID 7 (S): C 172.995 172.995 171.898 1.097 RESID 7 (S): CA 56.387 56.387 56.665 -0.278 RESID 7 (S): CB 63.508 63.508 64.006 -0.498 RESID 7 (S): H 8.220 8.220 7.875 0.345 RESID 8 (P): HA 4.454 4.454 4.472 -0.018 RESID 8 (P): C 176.864 176.864 176.826 0.038 RESID 8 (P): CA 63.349 63.349 62.921 0.428 RESID 8 (P): CB 32.010 32.010 32.302 -0.292 RESID 9 (L): N 121.497 121.497 125.752 -4.255 RESID 9 (L): HA 4.304 4.304 4.324 -0.020 RESID 9 (L): C 177.237 177.237 176.812 0.425 RESID 9 (L): CA 55.023 55.023 54.461 0.562 RESID 9 (L): CB 42.353 42.353 39.993 2.360 RESID 9 (L): H 8.196 8.196 8.557 -0.361 RESID 10 (A): N 124.964 124.964 127.760 -2.796 RESID 10 (A): HA 4.402 4.402 4.409 -0.007 RESID 10 (A): C 177.812 177.812 177.513 0.299 RESID 10 (A): CA 52.408 52.408 51.723 0.685 RESID 10 (A): CB 19.238 19.238 18.255 0.983 RESID 10 (A): H 8.242 8.242 8.170 0.072 RESID 11 (T): N 112.852 112.852 121.191 -8.339 RESID 11 (T): HA 4.341 4.341 4.248 0.093 RESID 11 (T): C 175.181 175.181 174.791 0.390 RESID 11 (T): CA 61.870 61.870 62.877 -1.007 RESID 11 (T): CB 69.622 69.622 68.163 1.459 RESID 11 (T): H 8.081 8.081 7.935 0.146 RESID 12 (G): N 110.929 110.929 113.802 -2.873 RESID 12 (G): C 174.395 174.395 174.640 -0.245 RESID 12 (G): CA 45.376 45.376 44.801 0.575 RESID 12 (G): H 8.408 8.408 7.847 0.561 RESID 13 (T): N 113.482 113.482 116.918 -3.436 RESID 13 (T): HA 4.445 4.445 4.211 0.234 RESID 13 (T): C 174.889 174.889 174.804 0.085 RESID 13 (T): CA 61.816 61.816 62.303 -0.487 RESID 13 (T): CB 69.812 69.812 68.285 1.527 RESID 13 (T): H 8.130 8.130 8.398 -0.268 RESID 14 (T): N 116.080 116.080 124.003 -7.923 RESID 14 (T): HA 4.370 4.370 4.454 -0.084 RESID 14 (T): C 174.385 174.385 173.472 0.913 RESID 14 (T): CA 61.788 61.788 62.545 -0.757 RESID 14 (T): CB 69.696 69.696 68.619 1.077 RESID 14 (T): H 8.199 8.199 8.117 0.082 RESID 15 (A): N 126.054 126.054 129.479 -3.425 RESID 15 (A): HA 4.301 4.301 4.410 -0.108 RESID 15 (A): C 177.469 177.469 175.649 1.820 RESID 15 (A): CA 52.846 52.846 51.885 0.962 RESID 15 (A): CB 19.184 19.184 19.997 -0.813 RESID 15 (A): H 8.349 8.349 8.299 0.050 RESID 16 (N): N 117.718 117.718 121.663 -3.945 RESID 16 (N): HA 4.744 4.744 4.780 -0.036 RESID 16 (N): C 175.575 175.575 175.248 0.327 RESID 16 (N): CA 53.197 53.197 52.600 0.597 RESID 16 (N): CB 38.732 38.732 38.939 -0.207 RESID 16 (N): H 8.403 8.403 8.389 0.014 RESID 17 (T): N 114.153 114.153 120.311 -6.158 RESID 17 (T): HA 4.312 4.312 4.338 -0.026 RESID 17 (T): C 174.799 174.799 174.536 0.263 RESID 17 (T): CA 61.973 61.973 62.465 -0.492 RESID 17 (T): CB 69.624 69.624 68.898 0.726 RESID 17 (T): H 8.081 8.081 8.488 -0.407 RESID 18 (R): N 122.990 122.990 125.379 -2.389 RESID 18 (R): HA 4.325 4.325 4.535 -0.210 RESID 18 (R): C 176.875 176.875 176.317 0.558 RESID 18 (R): CA 56.551 56.551 56.195 0.356 RESID 18 (R): CB 30.587 30.587 31.172 -0.585 RESID 18 (R): H 8.351 8.351 8.452 -0.101 RESID 19 (G): N 109.993 109.993 109.435 0.558 RESID 19 (G): C 174.002 174.002 173.469 0.533 RESID 19 (G): CA 45.314 45.314 44.976 0.338 RESID 19 (G): H 8.394 8.394 8.445 -0.051 RESID 20 (A): N 123.732 123.732 124.507 -0.775 RESID 20 (A): HA 4.342 4.342 5.130 -0.788 RESID 20 (A): C 178.034 178.034 176.985 1.049 RESID 20 (A): CA 52.650 52.650 51.501 1.149 RESID 20 (A): CB 19.221 19.221 19.874 -0.653 RESID 20 (A): H 8.185 8.185 8.893 -0.708 RESID 21 (S): N 114.750 114.750 116.441 -1.691 RESID 21 (S): HA 4.419 4.419 4.971 -0.552 RESID 21 (S): C 174.627 174.627 173.541 1.086 RESID 21 (S): CA 58.495 58.495 57.951 0.544 RESID 21 (S): CB 63.697 63.697 64.070 -0.373 RESID 21 (S): H 8.319 8.319 8.651 -0.332 RESID 22 (Q): N 122.092 122.092 122.365 -0.273 RESID 22 (Q): HA 4.344 4.344 4.608 -0.264 RESID 22 (Q): C 175.857 175.857 174.320 1.537 RESID 22 (Q): CA 55.775 55.775 54.983 0.793 RESID 22 (Q): CB 29.398 29.398 31.571 -2.173 RESID 22 (Q): H 8.343 8.343 8.263 0.080 RESID 23 (K): N 122.663 122.663 123.508 -0.845 RESID 23 (K): HA 4.297 4.297 4.376 -0.079 RESID 23 (K): C 176.502 176.502 175.930 0.572 RESID 23 (K): CA 56.315 56.315 56.341 -0.026 RESID 23 (K): CB 33.048 33.048 32.329 0.719 RESID 23 (K): H 8.309 8.309 8.581 -0.272 RESID 24 (K): N 123.434 123.434 125.842 -2.408 RESID 24 (K): HA 4.326 4.326 4.512 -0.186 RESID 24 (K): C 177.026 177.026 175.936 1.090 RESID 24 (K): CA 56.359 56.359 56.375 -0.016 RESID 24 (K): CB 32.993 32.993 33.067 -0.074 RESID 24 (K): H 8.469 8.469 8.557 -0.088 RESID 25 (G): N 110.813 110.813 111.003 -0.190 RESID 25 (G): C 174.476 174.476 174.589 -0.113 RESID 25 (G): CA 45.274 45.274 45.247 0.027 RESID 25 (G): H 8.531 8.531 8.788 -0.257 RESID 26 (G): N 108.690 108.690 108.407 0.283 RESID 26 (G): C 173.851 173.851 173.834 0.017 RESID 26 (G): CA 45.069 45.069 45.518 -0.449 RESID 26 (G): H 8.279 8.279 7.873 0.406 RESID 27 (E): N 121.707 121.707 122.686 -0.979 RESID 27 (E): HA 4.584 4.584 4.189 0.395 RESID 27 (E): C 174.204 174.204 174.123 0.081 RESID 27 (E): CA 54.440 54.440 55.854 -1.414 RESID 27 (E): CB 29.437 29.437 30.315 -0.878 RESID 27 (E): H 8.321 8.321 8.164 0.157 RESID 28 (P): HA 4.394 4.394 4.743 -0.349 RESID 28 (P): CA 62.811 62.811 61.445 1.366 RESID 28 (P): CB 32.158 32.158 31.393 0.765 RESID 29 (P): HA 4.397 4.397 4.361 0.036 RESID 29 (P): C 176.462 176.462 175.992 0.470 RESID 29 (P): CA 62.844 62.844 62.987 -0.143 RESID 29 (P): CB 31.961 31.961 30.526 1.435 RESID 30 (A): N 123.850 123.850 125.611 -1.761 RESID 30 (A): HA 4.274 4.274 4.367 -0.093 RESID 30 (A): C 177.368 177.368 176.143 1.225 RESID 30 (A): CA 52.257 52.257 52.819 -0.562 RESID 30 (A): CB 19.237 19.237 19.734 -0.497 RESID 30 (A): H 8.290 8.290 8.082 0.208 RESID 31 (L): N 121.430 121.430 121.025 0.405 RESID 31 (L): HA 4.333 4.333 4.672 -0.339 RESID 31 (L): C 176.804 176.804 175.713 1.091 RESID 31 (L): CA 55.015 55.015 55.400 -0.385 RESID 31 (L): CB 42.444 42.444 41.808 0.636 RESID 31 (L): H 8.139 8.139 8.011 0.128 RESID 32 (I): N 123.070 123.070 125.218 -2.148 RESID 32 (I): HA 4.168 4.168 4.431 -0.263 RESID 32 (I): C 175.887 175.887 174.391 1.496 RESID 32 (I): CA 60.690 60.690 61.423 -0.733 RESID 32 (I): CB 38.477 38.477 39.405 -0.928 RESID 32 (I): H 8.140 8.140 8.113 0.027 RESID 33 (V): N 124.923 124.923 125.730 -0.807 RESID 33 (V): HA 4.087 4.087 4.355 -0.268 RESID 33 (V): C 175.232 175.232 174.288 0.944 RESID 33 (V): CA 61.851 61.851 62.484 -0.633 RESID 33 (V): CB 32.920 32.920 33.943 -1.022 RESID 33 (V): H 8.198 8.198 8.277 -0.079 RESID 34 (D): N 125.813 125.813 127.360 -1.547 RESID 34 (D): HA 4.860 4.860 5.019 -0.159 RESID 34 (D): C 174.919 174.919 174.654 0.265 RESID 34 (D): CA 51.926 51.926 52.700 -0.774 RESID 34 (D): CB 41.504 41.504 41.528 -0.024 RESID 34 (D): H 8.336 8.336 8.305 0.031 RESID 35 (P): HA 4.364 4.364 4.457 -0.093 RESID 35 (P): C 177.091 177.091 176.102 0.989 RESID 35 (P): CA 63.514 63.514 63.398 0.116 RESID 35 (P): CB 32.173 32.173 31.987 0.186 RESID 36 (L): N 119.977 119.977 120.254 -0.277 RESID 36 (L): HA 4.256 4.256 4.209 0.047 RESID 36 (L): C 177.479 177.479 176.452 1.027 RESID 36 (L): CA 55.226 55.226 55.357 -0.131 RESID 36 (L): CB 41.635 41.635 40.439 1.196 RESID 36 (L): H 8.316 8.316 7.661 0.655 RESID 37 (M): N 120.231 120.231 121.481 -1.250 RESID 37 (M): HA 4.326 4.326 4.565 -0.239 RESID 37 (M): C 175.171 175.171 175.527 -0.356 RESID 37 (M): CA 55.160 55.160 55.446 -0.286 RESID 37 (M): CB 32.514 32.514 33.693 -1.179 RESID 37 (M): H 7.893 7.893 8.233 -0.340 RESID 38 (K): N 122.361 122.361 119.282 3.079 RESID 38 (K): HA 4.160 4.160 4.509 -0.349 RESID 38 (K): C 175.837 175.837 176.212 -0.375 RESID 38 (K): CA 56.105 56.105 55.278 0.827 RESID 38 (K): CB 33.214 33.214 34.153 -0.938 RESID 38 (K): H 7.929 7.929 7.438 0.491 RESID 39 (Y): N 120.347 120.347 119.824 0.523 RESID 39 (Y): HA 4.570 4.570 4.282 0.288 RESID 39 (Y): C 174.325 174.325 176.450 -2.125 RESID 39 (Y): CA 57.424 57.424 59.514 -2.090 RESID 39 (Y): CB 38.609 38.609 38.852 -0.243 RESID 39 (Y): H 8.020 8.020 8.558 -0.538 RESID 40 (I): N 119.688 119.688 115.186 4.502 RESID 40 (I): HA 3.975 3.975 3.811 0.164 RESID 40 (I): C 175.181 175.181 175.324 -0.143 RESID 40 (I): CA 58.580 58.580 61.401 -2.821 RESID 40 (I): CB 39.694 39.694 36.820 2.874 RESID 40 (I): H 8.000 8.000 7.628 0.372 RESID 41 (C): N 129.049 129.049 127.266 1.783 RESID 41 (C): HA 3.972 3.972 4.471 -0.499 RESID 41 (C): C 177.197 177.197 176.427 0.770 RESID 41 (C): CA 59.057 59.057 57.493 1.564 RESID 41 (C): CB 31.374 31.374 25.220 6.154 RESID 41 (C): H 7.990 7.990 8.515 -0.525 RESID 42 (H): N 127.633 127.633 127.828 -0.195 RESID 42 (H): HA 4.132 4.132 4.127 0.005 RESID 42 (H): C 174.385 174.385 175.802 -1.417 RESID 42 (H): CA 57.991 57.991 59.823 -1.832 RESID 42 (H): CB 28.700 28.700 29.787 -1.087 RESID 42 (H): H 8.933 8.933 8.022 0.911 RESID 43 (I): N 119.482 119.482 118.123 1.359 RESID 43 (I): HA 4.165 4.165 3.941 0.224 RESID 43 (I): C 176.673 176.673 177.310 -0.637 RESID 43 (I): CA 62.122 62.122 63.398 -1.276 RESID 43 (I): CB 38.334 38.334 38.376 -0.042 RESID 43 (I): H 8.944 8.944 8.350 0.594 RESID 44 (C): N 117.996 117.996 113.070 4.926 RESID 44 (C): HA 4.884 4.884 4.740 0.144 RESID 44 (C): C 176.008 176.008 175.352 0.656 RESID 44 (C): CA 59.001 59.001 57.409 1.592 RESID 44 (C): CB 31.055 31.055 28.517 2.538 RESID 44 (C): H 8.221 8.221 8.117 0.104 RESID 45 (N): N 117.410 117.410 115.824 1.586 RESID 45 (N): HA 4.387 4.387 4.255 0.132 RESID 45 (N): C 173.893 173.893 174.052 -0.159 RESID 45 (N): CA 55.014 55.014 54.795 0.219 RESID 45 (N): CB 37.854 37.854 37.636 0.218 RESID 45 (N): H 8.040 8.040 8.401 -0.361 RESID 46 (R): N 117.127 117.127 120.965 -3.838 RESID 46 (R): HA 4.720 4.720 4.457 0.263 RESID 46 (R): C 176.865 176.865 175.672 1.193 RESID 46 (R): CA 55.427 55.427 54.954 0.473 RESID 46 (R): CB 34.152 34.152 29.455 4.697 RESID 46 (R): H 8.201 8.201 7.294 0.907 RESID 47 (G): N 109.334 109.334 112.225 -2.891 RESID 47 (G): C 173.670 173.670 172.981 0.689 RESID 47 (G): CA 45.017 45.017 44.637 0.380 RESID 47 (G): H 8.902 8.902 8.843 0.059 RESID 48 (D): N 117.908 117.908 121.030 -3.122 RESID 48 (D): HA 4.700 4.700 4.706 -0.006 RESID 48 (D): C 173.871 173.871 175.300 -1.429 RESID 48 (D): CA 52.409 52.409 54.950 -2.541 RESID 48 (D): CB 40.859 40.859 42.399 -1.540 RESID 48 (D): H 8.046 8.046 8.207 -0.161 RESID 49 (V): N 117.921 117.921 122.711 -4.790 RESID 49 (V): HA 3.703 3.703 4.280 -0.577 RESID 49 (V): C 177.096 177.096 175.824 1.272 RESID 49 (V): CA 62.491 62.491 62.131 0.360 RESID 49 (V): CB 29.423 29.423 30.889 -1.466 RESID 49 (V): H 8.772 8.772 8.050 0.722 RESID 50 (E): N 120.434 120.434 124.850 -4.416 RESID 50 (E): HA 3.832 3.832 4.078 -0.246 RESID 50 (E): C 178.779 178.779 178.234 0.545 RESID 50 (E): CA 59.920 59.920 58.517 1.403 RESID 50 (E): CB 29.137 29.137 29.351 -0.214 RESID 50 (E): H 9.047 9.047 8.372 0.675 RESID 51 (E): N 119.158 119.158 120.159 -1.001 RESID 51 (E): HA 4.307 4.307 4.037 0.270 RESID 51 (E): C 177.358 177.358 177.178 0.180 RESID 51 (E): CA 58.256 58.256 59.162 -0.906 RESID 51 (E): CB 28.225 28.225 29.423 -1.198 RESID 51 (E): H 9.822 9.822 8.610 1.212 RESID 52 (S): N 116.430 116.430 111.682 4.748 RESID 52 (S): HA 4.716 4.716 4.519 0.197 RESID 52 (S): C 172.309 172.309 173.183 -0.874 RESID 52 (S): CA 57.745 57.745 57.768 -0.023 RESID 52 (S): CB 64.494 64.494 63.732 0.762 RESID 52 (S): H 8.291 8.291 8.278 0.013 RESID 53 (M): N 121.812 121.812 121.602 0.210 RESID 53 (M): HA 4.577 4.577 4.790 -0.213 RESID 53 (M): C 174.385 174.385 175.116 -0.731 RESID 53 (M): CA 54.784 54.784 55.074 -0.290 RESID 53 (M): CB 33.410 33.410 34.079 -0.669 RESID 53 (M): H 7.648 7.648 7.301 0.347 RESID 54 (L): N 128.167 128.167 126.349 1.818 RESID 54 (L): HA 4.248 4.248 4.616 -0.368 RESID 54 (L): C 175.111 175.111 175.479 -0.368 RESID 54 (L): CA 53.623 53.623 53.711 -0.087 RESID 54 (L): CB 43.759 43.759 43.829 -0.070 RESID 54 (L): H 9.007 9.007 8.778 0.229 RESID 55 (L): N 122.173 122.173 121.110 1.063 RESID 55 (L): HA 4.805 4.805 5.182 -0.377 RESID 55 (L): C 176.260 176.260 176.223 0.037 RESID 55 (L): CA 53.247 53.247 53.478 -0.231 RESID 55 (L): CB 43.273 43.273 44.052 -0.779 RESID 55 (L): H 8.139 8.139 8.483 -0.344 RESID 56 (C): N 126.541 126.541 124.941 1.600 RESID 56 (C): HA 4.726 4.726 4.962 -0.236 RESID 56 (C): C 177.671 177.671 176.047 1.624 RESID 56 (C): CA 60.220 60.220 58.344 1.876 RESID 56 (C): CB 31.083 31.083 27.660 3.423 RESID 56 (C): H 8.996 8.996 8.562 0.434 RESID 57 (D): N 130.338 130.338 127.858 2.480 RESID 57 (D): HA 4.667 4.667 4.516 0.151 RESID 57 (D): C 176.159 176.159 177.727 -1.568 RESID 57 (D): CA 57.457 57.457 56.616 0.841 RESID 57 (D): CB 42.201 42.201 41.644 0.557 RESID 57 (D): H 9.373 9.373 8.449 0.924 RESID 58 (G): N 114.137 114.137 105.830 8.307 RESID 58 (G): C 174.801 174.801 174.408 0.393 RESID 58 (G): CA 45.982 45.982 45.280 0.702 RESID 58 (G): H 10.023 10.023 8.282 1.741 RESID 59 (C): N 120.775 120.775 114.455 6.320 RESID 59 (C): HA 4.891 4.891 4.542 0.349 RESID 59 (C): C 175.564 175.564 172.367 3.197 RESID 59 (C): CA 58.741 58.741 56.785 1.956 RESID 59 (C): CB 33.079 33.079 28.775 4.304 RESID 59 (C): H 8.132 8.132 7.152 0.980 RESID 60 (D): N 119.232 119.232 122.375 -3.143 RESID 60 (D): HA 4.689 4.689 4.702 -0.013 RESID 60 (D): C 174.738 174.738 174.727 0.011 RESID 60 (D): CA 56.465 56.465 54.708 1.757 RESID 60 (D): CB 41.041 41.041 40.657 0.384 RESID 60 (D): H 8.085 8.085 8.435 -0.350 RESID 61 (D): N 121.704 121.704 125.323 -3.619 RESID 61 (D): HA 4.849 4.849 4.924 -0.075 RESID 61 (D): C 175.454 175.454 174.674 0.780 RESID 61 (D): CA 55.493 55.493 53.201 2.292 RESID 61 (D): CB 42.194 42.194 45.802 -3.608 RESID 61 (D): H 8.703 8.703 7.903 0.800 RESID 62 (S): N 113.381 113.381 115.500 -2.119 RESID 62 (S): HA 5.703 5.703 5.756 -0.053 RESID 62 (S): C 173.821 173.821 173.160 0.661 RESID 62 (S): CA 56.165 56.165 57.547 -1.382 RESID 62 (S): CB 65.275 65.275 65.703 -0.428 RESID 62 (S): H 8.313 8.313 8.603 -0.290 RESID 63 (Y): N 120.467 120.467 122.885 -2.418 RESID 63 (Y): HA 5.351 5.351 4.490 0.861 RESID 63 (Y): C 175.393 175.393 174.247 1.146 RESID 63 (Y): CA 56.687 56.687 57.618 -0.931 RESID 63 (Y): CB 44.326 44.326 42.839 1.487 RESID 63 (Y): H 8.815 8.815 8.444 0.371 RESID 64 (H): N 121.957 121.957 121.630 0.327 RESID 64 (H): HA 4.850 4.850 4.953 -0.103 RESID 64 (H): C 178.559 178.559 176.961 1.598 RESID 64 (H): CA 57.490 57.490 55.615 1.875 RESID 64 (H): CB 31.036 31.036 30.426 0.610 RESID 64 (H): H 9.276 9.276 7.940 1.336 RESID 65 (T): N 113.100 113.100 116.858 -3.758 RESID 65 (T): HA 3.603 3.603 3.897 -0.294 RESID 65 (T): C 176.824 176.824 176.184 0.640 RESID 65 (T): CA 64.805 64.805 65.814 -1.008 RESID 65 (T): CB 66.441 66.441 68.811 -2.370 RESID 65 (T): H 8.832 8.832 8.139 0.693 RESID 66 (F): N 111.288 111.288 117.114 -5.826 RESID 66 (F): HA 4.725 4.725 4.700 0.025 RESID 66 (F): C 176.846 176.846 176.086 0.760 RESID 66 (F): CA 56.215 56.215 58.608 -2.393 RESID 66 (F): CB 37.430 37.430 38.287 -0.857 RESID 66 (F): H 6.541 6.541 7.995 -1.454 RESID 67 (C): N 123.228 123.228 117.491 5.737 RESID 67 (C): HA 4.493 4.493 4.471 0.022 RESID 67 (C): C 174.627 174.627 176.005 -1.378 RESID 67 (C): CA 62.136 62.136 59.590 2.546 RESID 67 (C): CB 30.603 30.603 27.261 3.342 RESID 67 (C): H 7.384 7.384 7.151 0.233 RESID 68 (L): N 119.645 119.645 121.264 -1.619 RESID 68 (L): HA 4.127 4.127 4.201 -0.074 RESID 68 (L): C 174.738 174.738 175.906 -1.168 RESID 68 (L): CA 55.011 55.011 54.216 0.795 RESID 68 (L): CB 44.123 44.123 40.784 3.339 RESID 68 (L): H 6.514 6.514 7.266 -0.752 RESID 69 (L): N 119.803 119.803 122.502 -2.699 RESID 69 (L): HA 4.683 4.683 4.427 0.256 RESID 69 (L): C 174.879 174.879 176.834 -1.955 RESID 69 (L): CA 51.217 51.217 54.374 -3.157 RESID 69 (L): CB 44.335 44.335 41.285 3.050 RESID 69 (L): H 8.050 8.050 7.519 0.531 RESID 70 (P): HA 5.034 5.034 4.717 0.317 RESID 70 (P): CA 62.045 62.045 61.648 0.397 RESID 70 (P): CB 33.033 33.033 31.427 1.606 RESID 71 (P): HA 4.448 4.448 4.465 -0.017 RESID 71 (P): C 177.632 177.632 177.040 0.592 RESID 71 (P): CA 62.988 62.988 61.784 1.204 RESID 71 (P): CB 32.129 32.129 33.235 -1.106 RESID 72 (L): N 121.033 121.033 122.328 -1.295 RESID 72 (L): HA 4.646 4.646 4.321 0.325 RESID 72 (L): C 177.983 177.983 176.925 1.058 RESID 72 (L): CA 54.037 54.037 54.605 -0.568 RESID 72 (L): CB 43.384 43.384 39.541 3.843 RESID 72 (L): H 7.660 7.660 8.225 -0.565 RESID 73 (T): N 112.645 112.645 116.912 -4.267 RESID 73 (T): HA 4.289 4.289 4.113 0.176 RESID 73 (T): C 174.305 174.305 174.818 -0.513 RESID 73 (T): CA 62.324 62.324 64.298 -1.974 RESID 73 (T): CB 69.019 69.019 69.396 -0.377 RESID 73 (T): H 8.694 8.694 7.850 0.844 RESID 74 (S): N 114.234 114.234 115.582 -1.348 RESID 74 (S): HA 4.584 4.584 4.655 -0.071 RESID 74 (S): C 172.833 172.833 173.272 -0.439 RESID 74 (S): CA 56.827 56.827 56.970 -0.143 RESID 74 (S): CB 64.678 64.678 64.786 -0.108 RESID 74 (S): H 7.503 7.503 7.710 -0.207 RESID 75 (I): N 123.720 123.720 125.090 -1.370 RESID 75 (I): HA 4.079 4.079 4.150 -0.071 RESID 75 (I): C 174.819 174.819 174.491 0.328 RESID 75 (I): CA 58.608 58.608 59.310 -0.702 RESID 75 (I): CB 37.788 37.788 37.757 0.031 RESID 75 (I): H 8.498 8.498 8.288 0.210 RESID 76 (P): HA 4.408 4.408 4.384 0.024 RESID 76 (P): C 176.339 176.339 176.351 -0.012 RESID 76 (P): CA 63.004 63.004 62.952 0.052 RESID 76 (P): CB 32.136 32.136 32.262 -0.126 RESID 77 (K): N 121.662 121.662 125.566 -3.904 RESID 77 (K): HA 4.335 4.335 3.879 0.456 RESID 77 (K): C 177.278 177.278 177.851 -0.573 RESID 77 (K): CA 56.298 56.298 57.430 -1.132 RESID 77 (K): CB 32.777 32.777 30.732 2.045 RESID 77 (K): H 8.516 8.516 8.619 -0.103 RESID 78 (G): N 110.250 110.250 113.830 -3.580 RESID 78 (G): C 172.995 172.995 174.151 -1.156 RESID 78 (G): CA 44.546 44.546 45.215 -0.669 RESID 78 (G): H 8.150 8.150 8.555 -0.405 RESID 79 (E): N 121.820 121.820 123.702 -1.882 RESID 79 (E): HA 4.369 4.369 4.475 -0.106 RESID 79 (E): C 175.847 175.847 175.653 0.194 RESID 79 (E): CA 56.977 56.977 55.996 0.981 RESID 79 (E): CB 30.638 30.638 30.592 0.046 RESID 79 (E): H 8.342 8.342 8.118 0.224 RESID 80 (W): N 126.690 126.690 128.587 -1.897 RESID 80 (W): HA 4.514 4.514 4.930 -0.416 RESID 80 (W): C 172.733 172.733 174.026 -1.293 RESID 80 (W): CA 59.568 59.568 56.717 2.851 RESID 80 (W): CB 30.409 30.409 31.347 -0.938 RESID 80 (W): H 9.370 9.370 8.293 1.077 RESID 81 (L): N 125.572 125.572 126.694 -1.122 RESID 81 (L): HA 5.021 5.021 4.168 0.853 RESID 81 (L): C 174.617 174.617 175.847 -1.230 RESID 81 (L): CA 51.434 51.434 52.705 -1.271 RESID 81 (L): CB 44.860 44.860 43.439 1.421 RESID 81 (L): H 6.540 6.540 7.870 -1.330 RESID 82 (C): N 125.868 125.868 121.507 4.361 RESID 82 (C): HA 3.529 3.529 4.230 -0.701 RESID 82 (C): C 172.652 172.652 174.885 -2.233 RESID 82 (C): CA 56.562 56.562 55.031 1.531 RESID 82 (C): CB 29.544 29.544 26.449 3.095 RESID 82 (C): H 9.086 9.086 7.859 1.227 RESID 83 (P): HA 4.068 4.068 4.014 0.054 RESID 83 (P): C 178.541 178.541 178.657 -0.116 RESID 83 (P): CA 65.267 65.267 65.684 -0.417 RESID 83 (P): CB 32.209 32.209 31.693 0.516 RESID 84 (R): N 117.140 117.140 117.562 -0.422 RESID 84 (R): HA 4.197 4.197 4.061 0.136 RESID 84 (R): C 177.983 177.983 178.516 -0.533 RESID 84 (R): CA 58.537 58.537 59.046 -0.509 RESID 84 (R): CB 30.815 30.815 29.856 0.959 RESID 84 (R): H 8.041 8.041 8.648 -0.607 RESID 85 (C): N 123.417 123.417 116.516 6.901 RESID 85 (C): HA 3.903 3.903 4.248 -0.345 RESID 85 (C): C 177.298 177.298 176.946 0.352 RESID 85 (C): CA 64.168 64.168 61.261 2.907 RESID 85 (C): CB 30.038 30.038 25.992 4.046 RESID 85 (C): H 8.210 8.210 7.513 0.697 RESID 86 (V): N 118.037 118.037 120.433 -2.396 RESID 86 (V): HA 3.640 3.640 3.732 -0.092 RESID 86 (V): C 176.623 176.623 177.242 -0.619 RESID 86 (V): CA 64.508 64.508 65.272 -0.764 RESID 86 (V): CB 31.802 31.802 31.788 0.014 RESID 86 (V): H 7.951 7.951 7.549 0.402 RESID 87 (V): N 119.227 119.227 116.600 2.627 RESID 87 (V): HA 3.976 3.976 3.818 0.158 RESID 87 (V): C 176.774 176.774 176.816 -0.042 RESID 87 (V): CA 63.182 63.182 63.865 -0.683 RESID 87 (V): CB 32.210 32.210 32.110 0.100 RESID 87 (V): H 7.255 7.255 7.770 -0.515 RESID 88 (E): N 122.469 122.469 117.774 4.695 RESID 88 (E): HA 4.199 4.199 3.953 0.246 RESID 88 (E): C 176.623 176.623 175.743 0.880 RESID 88 (E): CA 56.950 56.950 58.932 -1.982 RESID 88 (E): CB 30.090 30.090 28.822 1.268 RESID 88 (E): H 7.986 7.986 7.992 -0.006 RESID 89 (E): N 121.343 121.343 119.350 1.993 RESID 89 (E): HA 4.189 4.189 4.570 -0.381 RESID 89 (E): C 176.744 176.744 175.460 1.284 RESID 89 (E): CA 56.956 56.956 55.116 1.840 RESID 89 (E): CB 29.912 29.912 32.358 -2.446 RESID 89 (E): H 8.168 8.168 8.026 0.142 RESID 90 (V): N 120.127 120.127 125.154 -5.027 RESID 90 (V): HA 4.084 4.084 3.958 0.126 RESID 90 (V): C 176.290 176.290 175.503 0.787 RESID 90 (V): CA 62.592 62.592 62.845 -0.253 RESID 90 (V): CB 32.527 32.527 31.371 1.156 RESID 90 (V): H 8.027 8.027 8.561 -0.534 RESID 91 (S): N 118.678 118.678 121.287 -2.609 RESID 91 (S): HA 4.439 4.439 4.399 0.040 RESID 91 (S): C 173.932 173.932 174.810 -0.878 RESID 91 (S): CA 58.189 58.189 58.287 -0.098 RESID 91 (S): CB 63.706 63.706 63.465 0.241 RESID 91 (S): H 8.222 8.222 8.170 0.052 RESID 92 (K): N 124.547 124.547 126.891 -2.344 RESID 92 (K): HA 4.607 4.607 4.634 -0.027 RESID 92 (K): C 174.395 174.395 174.718 -0.323 RESID 92 (K): CA 54.272 54.272 53.975 0.297 RESID 92 (K): CB 32.646 32.646 32.186 0.460 RESID 92 (K): H 8.165 8.165 8.271 -0.106 RESID 93 (P): HA 4.419 4.419 4.519 -0.100 RESID 93 (P): C 176.194 176.194 176.619 -0.425 RESID 93 (P): CA 63.418 63.418 62.777 0.641 RESID 93 (P): CB 31.896 31.896 30.877 1.019 N HA C CA CB H RESID 3 (M): -4.207 0.032 0.192 0.354 0.430 -0.246 RESID 4 (S): -3.829 -0.128 -0.600 0.979 1.666 0.011 RESID 5 (G): -3.146 ----- 0.092 0.674 ----- 0.198 RESID 6 (G): -3.685 ----- -0.032 -0.689 ----- 0.171 RESID 7 (S): 1.706 ----- 1.097 -0.278 -0.498 0.345 RESID 8 (P): ----- -0.018 0.038 0.428 -0.292 ----- RESID 9 (L): -4.255 -0.020 0.425 0.562 2.360 -0.361 RESID 10 (A): -2.796 -0.007 0.299 0.685 0.983 0.072 RESID 11 (T): -8.339 0.093 0.390 -1.007 1.459 0.146 RESID 12 (G): -2.873 ----- -0.245 0.575 ----- 0.561 RESID 13 (T): -3.436 0.234 0.085 -0.487 1.527 -0.268 RESID 14 (T): -7.923 -0.084 0.913 -0.757 1.077 0.082 RESID 15 (A): -3.425 -0.108 1.820 0.962 -0.813 0.050 RESID 16 (N): -3.945 -0.036 0.327 0.597 -0.207 0.014 RESID 17 (T): -6.158 -0.026 0.263 -0.492 0.726 -0.407 RESID 18 (R): -2.389 -0.210 0.558 0.356 -0.585 -0.101 RESID 19 (G): 0.558 ----- 0.533 0.338 ----- -0.051 RESID 20 (A): -0.775 -0.788 1.049 1.149 -0.653 -0.708 RESID 21 (S): -1.691 -0.552 1.086 0.544 -0.373 -0.332 RESID 22 (Q): -0.273 -0.264 1.537 0.793 -2.173 0.080 RESID 23 (K): -0.845 -0.079 0.572 -0.026 0.719 -0.272 RESID 24 (K): -2.408 -0.186 1.090 -0.016 -0.074 -0.088 RESID 25 (G): -0.190 ----- -0.113 0.027 ----- -0.257 RESID 26 (G): 0.283 ----- 0.017 -0.449 ----- 0.406 RESID 27 (E): -0.979 0.395 0.081 -1.414 -0.878 0.157 RESID 28 (P): ----- -0.349 ----- 1.366 0.765 ----- RESID 29 (P): ----- 0.036 0.470 -0.143 1.435 ----- RESID 30 (A): -1.761 -0.093 1.225 -0.562 -0.497 0.208 RESID 31 (L): 0.405 -0.339 1.091 -0.385 0.636 0.128 RESID 32 (I): -2.148 -0.263 1.496 -0.733 -0.928 0.027 RESID 33 (V): -0.807 -0.268 0.944 -0.633 -1.022 -0.079 RESID 34 (D): -1.547 -0.159 0.265 -0.774 -0.024 0.031 RESID 35 (P): ----- -0.093 0.989 0.116 0.186 ----- RESID 36 (L): -0.277 0.047 1.027 -0.131 1.196 0.655 RESID 37 (M): -1.250 -0.239 -0.356 -0.286 -1.179 -0.340 RESID 38 (K): 3.079 -0.349 -0.375 0.827 -0.938 0.491 RESID 39 (Y): 0.523 0.288 -2.125 -2.090 -0.243 -0.538 RESID 40 (I): 4.502 0.164 -0.143 -2.821 2.874 0.372 RESID 41 (C): 1.783 -0.499 0.770 1.564 6.154 -0.525 RESID 42 (H): -0.195 0.005 -1.417 -1.832 -1.087 0.911 RESID 43 (I): 1.359 0.224 -0.637 -1.276 -0.042 0.594 RESID 44 (C): 4.926 0.144 0.656 1.592 2.538 0.104 RESID 45 (N): 1.586 0.132 -0.159 0.219 0.218 -0.361 RESID 46 (R): -3.838 0.263 1.193 0.473 4.697 0.907 RESID 47 (G): -2.891 ----- 0.689 0.380 ----- 0.059 RESID 48 (D): -3.122 -0.006 -1.429 -2.541 -1.540 -0.161 RESID 49 (V): -4.790 -0.577 1.272 0.360 -1.466 0.722 RESID 50 (E): -4.416 -0.246 0.545 1.403 -0.214 0.675 RESID 51 (E): -1.001 0.270 0.180 -0.906 -1.198 1.212 RESID 52 (S): 4.748 0.197 -0.874 -0.023 0.762 0.013 RESID 53 (M): 0.210 -0.213 -0.731 -0.290 -0.669 0.347 RESID 54 (L): 1.818 -0.368 -0.368 -0.087 -0.070 0.229 RESID 55 (L): 1.063 -0.377 0.037 -0.231 -0.779 -0.344 RESID 56 (C): 1.600 -0.236 1.624 1.876 3.423 0.434 RESID 57 (D): 2.480 0.151 -1.568 0.841 0.557 0.924 RESID 58 (G): 8.307 ----- 0.393 0.702 ----- 1.741 RESID 59 (C): 6.320 0.349 3.197 1.956 4.304 0.980 RESID 60 (D): -3.143 -0.013 0.011 1.757 0.384 -0.350 RESID 61 (D): -3.619 -0.075 0.780 2.292 -3.608 0.800 RESID 62 (S): -2.119 -0.053 0.661 -1.382 -0.428 -0.290 RESID 63 (Y): -2.418 0.861 1.146 -0.931 1.487 0.371 RESID 64 (H): 0.327 -0.103 1.598 1.875 0.610 1.336 RESID 65 (T): -3.758 -0.294 0.640 -1.008 -2.370 0.693 RESID 66 (F): -5.826 0.025 0.760 -2.393 -0.857 -1.454 RESID 67 (C): 5.737 0.022 -1.378 2.546 3.342 0.233 RESID 68 (L): -1.619 -0.074 -1.168 0.795 3.339 -0.752 RESID 69 (L): -2.699 0.256 -1.955 -3.157 3.050 0.531 RESID 70 (P): ----- 0.317 ----- 0.397 1.606 ----- RESID 71 (P): ----- -0.017 0.592 1.204 -1.106 ----- RESID 72 (L): -1.295 0.325 1.058 -0.568 3.843 -0.565 RESID 73 (T): -4.267 0.176 -0.513 -1.974 -0.377 0.844 RESID 74 (S): -1.348 -0.071 -0.439 -0.143 -0.108 -0.207 RESID 75 (I): -1.370 -0.071 0.328 -0.702 0.031 0.210 RESID 76 (P): ----- 0.024 -0.012 0.052 -0.126 ----- RESID 77 (K): -3.904 0.456 -0.573 -1.132 2.045 -0.103 RESID 78 (G): -3.580 ----- -1.156 -0.669 ----- -0.405 RESID 79 (E): -1.882 -0.106 0.194 0.981 0.046 0.224 RESID 80 (W): -1.897 -0.416 -1.293 2.851 -0.938 1.077 RESID 81 (L): -1.122 0.853 -1.230 -1.271 1.421 -1.330 RESID 82 (C): 4.361 -0.701 -2.233 1.531 3.095 1.227 RESID 83 (P): ----- 0.054 -0.116 -0.417 0.516 ----- RESID 84 (R): -0.422 0.136 -0.533 -0.509 0.959 -0.607 RESID 85 (C): 6.901 -0.345 0.352 2.907 4.046 0.697 RESID 86 (V): -2.396 -0.092 -0.619 -0.764 0.014 0.402 RESID 87 (V): 2.627 0.158 -0.042 -0.683 0.100 -0.515 RESID 88 (E): 4.695 0.246 0.880 -1.982 1.268 -0.006 RESID 89 (E): 1.993 -0.381 1.284 1.840 -2.446 0.142 RESID 90 (V): -5.027 0.126 0.787 -0.253 1.156 -0.534 RESID 91 (S): -2.609 0.040 -0.878 -0.098 0.241 0.052 RESID 92 (K): -2.344 -0.027 -0.323 0.297 0.460 -0.106 RESID 93 (P): ----- -0.100 -0.425 0.641 1.019 ----- DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 82 Average Difference: 0.980 +/- 3.265 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 100 Average Difference: 0.026 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 89 Average Difference: -0.175 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 92 Average Difference: -0.047 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 83 Average Difference: -0.544 +/- 1.713 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 83 Average Difference: -0.116 +/- 0.567 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.750 4.750 4.522 0.228 RESID 2 (H): CA 56.292 56.292 56.354 -0.062 RESID 2 (H): CB 30.558 30.558 29.409 1.149 RESID 2 (H): H 8.134 8.134 8.332 -0.198 RESID 3 (M): N 123.164 123.164 126.823 -3.659 RESID 3 (M): HA 4.494 4.494 4.395 0.099 RESID 3 (M): C 176.078 176.078 176.141 -0.063 RESID 3 (M): CA 55.504 55.504 55.606 -0.102 RESID 3 (M): CB 32.860 32.860 31.424 1.436 RESID 3 (M): H 8.419 8.419 8.724 -0.305 RESID 4 (S): N 117.403 117.403 119.674 -2.271 RESID 4 (S): HA 4.439 4.439 4.659 -0.220 RESID 4 (S): C 175.011 175.011 174.505 0.506 RESID 4 (S): CA 58.516 58.516 57.809 0.706 RESID 4 (S): CB 63.773 63.773 63.504 0.269 RESID 4 (S): H 8.416 8.416 8.249 0.167 RESID 5 (G): N 111.174 111.174 114.486 -3.312 RESID 5 (G): C 174.567 174.567 174.104 0.463 RESID 5 (G): CA 45.185 45.185 45.190 -0.005 RESID 5 (G): H 8.475 8.475 8.257 0.218 RESID 6 (G): N 108.594 108.594 110.198 -1.604 RESID 6 (G): C 173.781 173.781 174.621 -0.840 RESID 6 (G): CA 44.983 44.983 45.213 -0.230 RESID 6 (G): H 8.274 8.274 8.444 -0.170 RESID 7 (S): N 116.558 116.558 118.606 -2.048 RESID 7 (S): C 172.995 172.995 172.916 0.079 RESID 7 (S): CA 56.387 56.387 55.252 1.135 RESID 7 (S): CB 63.508 63.508 63.898 -0.390 RESID 7 (S): H 8.220 8.220 8.417 -0.197 RESID 8 (P): HA 4.454 4.454 4.599 -0.145 RESID 8 (P): C 176.864 176.864 176.338 0.526 RESID 8 (P): CA 63.349 63.349 62.480 0.869 RESID 8 (P): CB 32.010 32.010 32.419 -0.409 RESID 9 (L): N 121.497 121.497 125.241 -3.744 RESID 9 (L): HA 4.304 4.304 4.251 0.053 RESID 9 (L): C 177.237 177.237 177.998 -0.761 RESID 9 (L): CA 55.023 55.023 54.418 0.605 RESID 9 (L): CB 42.353 42.353 41.531 0.822 RESID 9 (L): H 8.196 8.196 8.474 -0.278 RESID 10 (A): N 124.964 124.964 128.844 -3.880 RESID 10 (A): HA 4.402 4.402 4.279 0.123 RESID 10 (A): C 177.812 177.812 177.015 0.797 RESID 10 (A): CA 52.408 52.408 52.278 0.130 RESID 10 (A): CB 19.238 19.238 17.826 1.412 RESID 10 (A): H 8.242 8.242 8.449 -0.207 RESID 11 (T): N 112.852 112.852 114.441 -1.589 RESID 11 (T): HA 4.341 4.341 4.019 0.322 RESID 11 (T): C 175.181 175.181 174.011 1.170 RESID 11 (T): CA 61.870 61.870 62.360 -0.490 RESID 11 (T): CB 69.622 69.622 68.882 0.740 RESID 11 (T): H 8.081 8.081 8.071 0.010 RESID 12 (G): N 110.929 110.929 109.881 1.048 RESID 12 (G): C 174.395 174.395 174.104 0.291 RESID 12 (G): CA 45.376 45.376 44.617 0.759 RESID 12 (G): H 8.408 8.408 8.350 0.058 RESID 13 (T): N 113.482 113.482 113.815 -0.333 RESID 13 (T): HA 4.445 4.445 4.410 0.035 RESID 13 (T): C 174.889 174.889 174.201 0.688 RESID 13 (T): CA 61.816 61.816 61.939 -0.123 RESID 13 (T): CB 69.812 69.812 69.370 0.442 RESID 13 (T): H 8.130 8.130 8.188 -0.058 RESID 14 (T): N 116.080 116.080 113.152 2.928 RESID 14 (T): HA 4.370 4.370 4.919 -0.549 RESID 14 (T): C 174.385 174.385 172.718 1.667 RESID 14 (T): CA 61.788 61.788 60.557 1.230 RESID 14 (T): CB 69.696 69.696 70.999 -1.303 RESID 14 (T): H 8.199 8.199 8.587 -0.388 RESID 15 (A): N 126.054 126.054 123.608 2.446 RESID 15 (A): HA 4.301 4.301 4.453 -0.152 RESID 15 (A): C 177.469 177.469 176.143 1.326 RESID 15 (A): CA 52.846 52.846 51.604 1.242 RESID 15 (A): CB 19.184 19.184 20.261 -1.077 RESID 15 (A): H 8.349 8.349 8.194 0.155 RESID 16 (N): N 117.718 117.718 122.621 -4.903 RESID 16 (N): HA 4.744 4.744 4.880 -0.136 RESID 16 (N): C 175.575 175.575 174.391 1.184 RESID 16 (N): CA 53.197 53.197 52.759 0.438 RESID 16 (N): CB 38.732 38.732 39.549 -0.817 RESID 16 (N): H 8.403 8.403 8.523 -0.120 RESID 17 (T): N 114.153 114.153 118.698 -4.545 RESID 17 (T): HA 4.312 4.312 4.263 0.049 RESID 17 (T): C 174.799 174.799 174.801 -0.002 RESID 17 (T): CA 61.973 61.973 63.223 -1.250 RESID 17 (T): CB 69.624 69.624 69.250 0.374 RESID 17 (T): H 8.081 8.081 8.357 -0.276 RESID 18 (R): N 122.990 122.990 125.144 -2.154 RESID 18 (R): HA 4.325 4.325 4.807 -0.482 RESID 18 (R): C 176.875 176.875 175.989 0.886 RESID 18 (R): CA 56.551 56.551 55.321 1.230 RESID 18 (R): CB 30.587 30.587 31.373 -0.786 RESID 18 (R): H 8.351 8.351 8.770 -0.419 RESID 19 (G): N 109.993 109.993 108.237 1.756 RESID 19 (G): C 174.002 174.002 173.314 0.688 RESID 19 (G): CA 45.314 45.314 44.703 0.611 RESID 19 (G): H 8.394 8.394 8.299 0.095 RESID 20 (A): N 123.732 123.732 126.194 -2.462 RESID 20 (A): HA 4.342 4.342 4.580 -0.238 RESID 20 (A): C 178.034 178.034 177.898 0.136 RESID 20 (A): CA 52.650 52.650 51.802 0.848 RESID 20 (A): CB 19.221 19.221 19.531 -0.310 RESID 20 (A): H 8.185 8.185 8.348 -0.163 RESID 21 (S): N 114.750 114.750 121.037 -6.287 RESID 21 (S): HA 4.419 4.419 4.394 0.025 RESID 21 (S): C 174.627 174.627 173.419 1.208 RESID 21 (S): CA 58.495 58.495 58.397 0.098 RESID 21 (S): CB 63.697 63.697 62.848 0.849 RESID 21 (S): H 8.319 8.319 8.751 -0.432 RESID 22 (Q): N 122.092 122.092 122.798 -0.706 RESID 22 (Q): HA 4.344 4.344 4.606 -0.262 RESID 22 (Q): C 175.857 175.857 175.482 0.375 RESID 22 (Q): CA 55.775 55.775 55.352 0.423 RESID 22 (Q): CB 29.398 29.398 30.337 -0.939 RESID 22 (Q): H 8.343 8.343 7.963 0.380 RESID 23 (K): N 122.663 122.663 123.725 -1.062 RESID 23 (K): HA 4.297 4.297 4.478 -0.181 RESID 23 (K): C 176.502 176.502 174.681 1.821 RESID 23 (K): CA 56.315 56.315 56.717 -0.402 RESID 23 (K): CB 33.048 33.048 33.038 0.010 RESID 23 (K): H 8.309 8.309 8.541 -0.232 RESID 24 (K): N 123.434 123.434 122.837 0.597 RESID 24 (K): HA 4.326 4.326 4.378 -0.052 RESID 24 (K): C 177.026 177.026 176.012 1.014 RESID 24 (K): CA 56.359 56.359 55.843 0.516 RESID 24 (K): CB 32.993 32.993 33.250 -0.257 RESID 24 (K): H 8.469 8.469 8.389 0.080 RESID 25 (G): N 110.813 110.813 108.118 2.695 RESID 25 (G): C 174.476 174.476 175.117 -0.641 RESID 25 (G): CA 45.274 45.274 44.698 0.576 RESID 25 (G): H 8.531 8.531 8.551 -0.020 RESID 26 (G): N 108.690 108.690 107.899 0.791 RESID 26 (G): C 173.851 173.851 173.274 0.577 RESID 26 (G): CA 45.069 45.069 44.900 0.169 RESID 26 (G): H 8.279 8.279 8.580 -0.301 RESID 27 (E): N 121.707 121.707 122.149 -0.442 RESID 27 (E): HA 4.584 4.584 4.449 0.135 RESID 27 (E): C 174.204 174.204 174.113 0.091 RESID 27 (E): CA 54.440 54.440 54.697 -0.257 RESID 27 (E): CB 29.437 29.437 31.078 -1.641 RESID 27 (E): H 8.321 8.321 7.712 0.609 RESID 28 (P): HA 4.394 4.394 4.691 -0.297 RESID 28 (P): CA 62.811 62.811 61.911 0.900 RESID 28 (P): CB 32.158 32.158 31.677 0.481 RESID 29 (P): HA 4.397 4.397 4.375 0.022 RESID 29 (P): C 176.462 176.462 176.261 0.201 RESID 29 (P): CA 62.844 62.844 62.670 0.174 RESID 29 (P): CB 31.961 31.961 31.069 0.892 RESID 30 (A): N 123.850 123.850 128.622 -4.772 RESID 30 (A): HA 4.274 4.274 4.249 0.025 RESID 30 (A): C 177.368 177.368 176.878 0.490 RESID 30 (A): CA 52.257 52.257 52.239 0.018 RESID 30 (A): CB 19.237 19.237 18.789 0.448 RESID 30 (A): H 8.290 8.290 8.201 0.089 RESID 31 (L): N 121.430 121.430 127.015 -5.585 RESID 31 (L): HA 4.333 4.333 4.524 -0.191 RESID 31 (L): C 176.804 176.804 175.992 0.812 RESID 31 (L): CA 55.015 55.015 54.191 0.824 RESID 31 (L): CB 42.444 42.444 42.590 -0.146 RESID 31 (L): H 8.139 8.139 8.275 -0.136 RESID 32 (I): N 123.070 123.070 129.725 -6.655 RESID 32 (I): HA 4.168 4.168 4.047 0.121 RESID 32 (I): C 175.887 175.887 176.055 -0.168 RESID 32 (I): CA 60.690 60.690 61.942 -1.252 RESID 32 (I): CB 38.477 38.477 37.153 1.325 RESID 32 (I): H 8.140 8.140 8.684 -0.544 RESID 33 (V): N 124.923 124.923 126.123 -1.200 RESID 33 (V): HA 4.087 4.087 4.038 0.049 RESID 33 (V): C 175.232 175.232 175.725 -0.493 RESID 33 (V): CA 61.851 61.851 62.130 -0.279 RESID 33 (V): CB 32.920 32.920 31.884 1.036 RESID 33 (V): H 8.198 8.198 8.068 0.130 RESID 34 (D): N 125.813 125.813 121.484 4.329 RESID 34 (D): HA 4.860 4.860 4.600 0.260 RESID 34 (D): C 174.919 174.919 176.486 -1.567 RESID 34 (D): CA 51.926 51.926 53.289 -1.363 RESID 34 (D): CB 41.504 41.504 42.094 -0.590 RESID 34 (D): H 8.336 8.336 7.871 0.465 RESID 35 (P): HA 4.364 4.364 4.234 0.130 RESID 35 (P): C 177.091 177.091 178.170 -1.079 RESID 35 (P): CA 63.514 63.514 64.201 -0.687 RESID 35 (P): CB 32.173 32.173 32.268 -0.095 RESID 36 (L): N 119.977 119.977 113.737 6.240 RESID 36 (L): HA 4.256 4.256 3.847 0.409 RESID 36 (L): C 177.479 177.479 175.893 1.586 RESID 36 (L): CA 55.226 55.226 56.217 -0.991 RESID 36 (L): CB 41.635 41.635 40.781 0.855 RESID 36 (L): H 8.316 8.316 8.185 0.131 RESID 37 (M): N 120.231 120.231 121.577 -1.346 RESID 37 (M): HA 4.326 4.326 4.274 0.052 RESID 37 (M): C 175.171 175.171 175.516 -0.345 RESID 37 (M): CA 55.160 55.160 55.758 -0.598 RESID 37 (M): CB 32.514 32.514 31.122 1.392 RESID 37 (M): H 7.893 7.893 7.559 0.334 RESID 38 (K): N 122.361 122.361 123.622 -1.261 RESID 38 (K): HA 4.160 4.160 4.349 -0.189 RESID 38 (K): C 175.837 175.837 175.504 0.333 RESID 38 (K): CA 56.105 56.105 55.580 0.525 RESID 38 (K): CB 33.214 33.214 34.775 -1.561 RESID 38 (K): H 7.929 7.929 8.085 -0.156 RESID 39 (Y): N 120.347 120.347 120.337 0.010 RESID 39 (Y): HA 4.570 4.570 4.309 0.261 RESID 39 (Y): C 174.325 174.325 176.671 -2.346 RESID 39 (Y): CA 57.424 57.424 59.151 -1.727 RESID 39 (Y): CB 38.609 38.609 39.001 -0.392 RESID 39 (Y): H 8.020 8.020 8.349 -0.329 RESID 40 (I): N 119.688 119.688 116.002 3.686 RESID 40 (I): HA 3.975 3.975 3.751 0.224 RESID 40 (I): C 175.181 175.181 175.032 0.149 RESID 40 (I): CA 58.580 58.580 61.408 -2.828 RESID 40 (I): CB 39.694 39.694 37.594 2.100 RESID 40 (I): H 8.000 8.000 8.065 -0.065 RESID 41 (C): N 129.049 129.049 126.198 2.851 RESID 41 (C): HA 3.972 3.972 4.114 -0.142 RESID 41 (C): C 177.197 177.197 176.291 0.906 RESID 41 (C): CA 59.057 59.057 59.247 -0.190 RESID 41 (C): CB 31.374 31.374 25.758 5.616 RESID 41 (C): H 7.990 7.990 8.658 -0.668 RESID 42 (H): N 127.633 127.633 128.639 -1.006 RESID 42 (H): HA 4.132 4.132 4.238 -0.106 RESID 42 (H): C 174.385 174.385 175.679 -1.294 RESID 42 (H): CA 57.991 57.991 57.946 0.045 RESID 42 (H): CB 28.700 28.700 29.897 -1.197 RESID 42 (H): H 8.933 8.933 8.849 0.084 RESID 43 (I): N 119.482 119.482 118.204 1.278 RESID 43 (I): HA 4.165 4.165 3.975 0.190 RESID 43 (I): C 176.673 176.673 176.621 0.052 RESID 43 (I): CA 62.122 62.122 62.807 -0.685 RESID 43 (I): CB 38.334 38.334 38.949 -0.615 RESID 43 (I): H 8.944 8.944 7.938 1.006 RESID 44 (C): N 117.996 117.996 118.172 -0.176 RESID 44 (C): HA 4.884 4.884 4.495 0.389 RESID 44 (C): C 176.008 176.008 176.099 -0.091 RESID 44 (C): CA 59.001 59.001 59.922 -0.921 RESID 44 (C): CB 31.055 31.055 27.851 3.204 RESID 44 (C): H 8.221 8.221 8.003 0.218 RESID 45 (N): N 117.410 117.410 115.860 1.550 RESID 45 (N): HA 4.387 4.387 4.279 0.108 RESID 45 (N): C 173.893 173.893 174.648 -0.755 RESID 45 (N): CA 55.014 55.014 55.130 -0.116 RESID 45 (N): CB 37.854 37.854 37.845 0.009 RESID 45 (N): H 8.040 8.040 8.734 -0.694 RESID 46 (R): N 117.127 117.127 117.719 -0.592 RESID 46 (R): HA 4.720 4.720 4.615 0.105 RESID 46 (R): C 176.865 176.865 175.938 0.927 RESID 46 (R): CA 55.427 55.427 54.520 0.907 RESID 46 (R): CB 34.152 34.152 32.098 2.054 RESID 46 (R): H 8.201 8.201 7.901 0.300 RESID 47 (G): N 109.334 109.334 108.185 1.149 RESID 47 (G): C 173.670 173.670 173.554 0.116 RESID 47 (G): CA 45.017 45.017 44.176 0.841 RESID 47 (G): H 8.902 8.902 8.626 0.276 RESID 48 (D): N 117.908 117.908 120.346 -2.438 RESID 48 (D): HA 4.700 4.700 4.602 0.098 RESID 48 (D): C 173.871 173.871 176.483 -2.612 RESID 48 (D): CA 52.409 52.409 54.997 -2.588 RESID 48 (D): CB 40.859 40.859 42.547 -1.688 RESID 48 (D): H 8.046 8.046 7.659 0.387 RESID 49 (V): N 117.921 117.921 117.810 0.111 RESID 49 (V): HA 3.703 3.703 3.743 -0.040 RESID 49 (V): C 177.096 177.096 176.520 0.576 RESID 49 (V): CA 62.491 62.491 63.260 -0.769 RESID 49 (V): CB 29.423 29.423 30.260 -0.837 RESID 49 (V): H 8.772 8.772 8.751 0.021 RESID 50 (E): N 120.434 120.434 121.122 -0.688 RESID 50 (E): HA 3.832 3.832 4.123 -0.291 RESID 50 (E): C 178.779 178.779 178.079 0.700 RESID 50 (E): CA 59.920 59.920 58.614 1.306 RESID 50 (E): CB 29.137 29.137 29.458 -0.321 RESID 50 (E): H 9.047 9.047 8.915 0.132 RESID 51 (E): N 119.158 119.158 119.652 -0.494 RESID 51 (E): HA 4.307 4.307 4.181 0.126 RESID 51 (E): C 177.358 177.358 177.098 0.260 RESID 51 (E): CA 58.256 58.256 58.336 -0.080 RESID 51 (E): CB 28.225 28.225 29.386 -1.161 RESID 51 (E): H 9.822 9.822 8.610 1.212 RESID 52 (S): N 116.430 116.430 113.637 2.793 RESID 52 (S): HA 4.716 4.716 4.629 0.087 RESID 52 (S): C 172.309 172.309 173.428 -1.119 RESID 52 (S): CA 57.745 57.745 58.014 -0.269 RESID 52 (S): CB 64.494 64.494 63.725 0.769 RESID 52 (S): H 8.291 8.291 7.799 0.492 RESID 53 (M): N 121.812 121.812 123.105 -1.293 RESID 53 (M): HA 4.577 4.577 4.382 0.195 RESID 53 (M): C 174.385 174.385 175.190 -0.805 RESID 53 (M): CA 54.784 54.784 55.339 -0.555 RESID 53 (M): CB 33.410 33.410 32.480 0.930 RESID 53 (M): H 7.648 7.648 7.153 0.495 RESID 54 (L): N 128.167 128.167 127.593 0.574 RESID 54 (L): HA 4.248 4.248 4.306 -0.058 RESID 54 (L): C 175.111 175.111 175.649 -0.538 RESID 54 (L): CA 53.623 53.623 54.257 -0.634 RESID 54 (L): CB 43.759 43.759 42.503 1.256 RESID 54 (L): H 9.007 9.007 8.365 0.642 RESID 55 (L): N 122.173 122.173 123.530 -1.357 RESID 55 (L): HA 4.805 4.805 4.907 -0.102 RESID 55 (L): C 176.260 176.260 176.323 -0.063 RESID 55 (L): CA 53.247 53.247 53.263 -0.016 RESID 55 (L): CB 43.273 43.273 43.380 -0.107 RESID 55 (L): H 8.139 8.139 8.033 0.106 RESID 56 (C): N 126.541 126.541 128.813 -2.272 RESID 56 (C): HA 4.726 4.726 4.658 0.068 RESID 56 (C): C 177.671 177.671 176.045 1.626 RESID 56 (C): CA 60.220 60.220 59.322 0.898 RESID 56 (C): CB 31.083 31.083 26.810 4.273 RESID 56 (C): H 8.996 8.996 9.120 -0.124 RESID 57 (D): N 130.338 130.338 129.329 1.009 RESID 57 (D): HA 4.667 4.667 4.480 0.187 RESID 57 (D): C 176.159 176.159 176.797 -0.638 RESID 57 (D): CA 57.457 57.457 56.244 1.213 RESID 57 (D): CB 42.201 42.201 41.117 1.084 RESID 57 (D): H 9.373 9.373 8.472 0.901 RESID 58 (G): N 114.137 114.137 104.990 9.147 RESID 58 (G): C 174.801 174.801 173.306 1.495 RESID 58 (G): CA 45.982 45.982 44.619 1.363 RESID 58 (G): H 10.023 10.023 7.902 2.121 RESID 59 (C): N 120.775 120.775 117.349 3.426 RESID 59 (C): HA 4.891 4.891 4.520 0.371 RESID 59 (C): C 175.564 175.564 173.748 1.816 RESID 59 (C): CA 58.741 58.741 59.167 -0.426 RESID 59 (C): CB 33.079 33.079 29.726 3.353 RESID 59 (C): H 8.132 8.132 7.858 0.274 RESID 60 (D): N 119.232 119.232 122.468 -3.236 RESID 60 (D): HA 4.689 4.689 4.397 0.292 RESID 60 (D): C 174.738 174.738 174.407 0.331 RESID 60 (D): CA 56.465 56.465 55.705 0.760 RESID 60 (D): CB 41.041 41.041 39.502 1.539 RESID 60 (D): H 8.085 8.085 8.578 -0.493 RESID 61 (D): N 121.704 121.704 119.495 2.209 RESID 61 (D): HA 4.849 4.849 4.806 0.043 RESID 61 (D): C 175.454 175.454 174.971 0.483 RESID 61 (D): CA 55.493 55.493 53.269 2.224 RESID 61 (D): CB 42.194 42.194 44.116 -1.922 RESID 61 (D): H 8.703 8.703 7.980 0.723 RESID 62 (S): N 113.381 113.381 120.021 -6.640 RESID 62 (S): HA 5.703 5.703 5.467 0.236 RESID 62 (S): C 173.821 173.821 173.410 0.411 RESID 62 (S): CA 56.165 56.165 57.831 -1.666 RESID 62 (S): CB 65.275 65.275 64.083 1.192 RESID 62 (S): H 8.313 8.313 8.596 -0.283 RESID 63 (Y): N 120.467 120.467 123.767 -3.300 RESID 63 (Y): HA 5.351 5.351 4.593 0.758 RESID 63 (Y): C 175.393 175.393 174.806 0.587 RESID 63 (Y): CA 56.687 56.687 56.813 -0.126 RESID 63 (Y): CB 44.326 44.326 42.138 2.188 RESID 63 (Y): H 8.815 8.815 8.758 0.057 RESID 64 (H): N 121.957 121.957 121.899 0.058 RESID 64 (H): HA 4.850 4.850 4.790 0.060 RESID 64 (H): C 178.559 178.559 177.363 1.196 RESID 64 (H): CA 57.490 57.490 55.808 1.682 RESID 64 (H): CB 31.036 31.036 30.523 0.513 RESID 64 (H): H 9.276 9.276 8.196 1.080 RESID 65 (T): N 113.100 113.100 115.728 -2.628 RESID 65 (T): HA 3.603 3.603 3.785 -0.182 RESID 65 (T): C 176.824 176.824 175.927 0.897 RESID 65 (T): CA 64.805 64.805 66.588 -1.782 RESID 65 (T): CB 66.441 66.441 68.998 -2.557 RESID 65 (T): H 8.832 8.832 7.848 0.984 RESID 66 (F): N 111.288 111.288 115.969 -4.681 RESID 66 (F): HA 4.725 4.725 4.698 0.027 RESID 66 (F): C 176.846 176.846 176.288 0.558 RESID 66 (F): CA 56.215 56.215 58.429 -2.214 RESID 66 (F): CB 37.430 37.430 37.724 -0.294 RESID 66 (F): H 6.541 6.541 7.635 -1.094 RESID 67 (C): N 123.228 123.228 118.157 5.071 RESID 67 (C): HA 4.493 4.493 4.388 0.105 RESID 67 (C): C 174.627 174.627 175.598 -0.971 RESID 67 (C): CA 62.136 62.136 59.911 2.224 RESID 67 (C): CB 30.603 30.603 26.372 4.231 RESID 67 (C): H 7.384 7.384 7.575 -0.191 RESID 68 (L): N 119.645 119.645 120.281 -0.636 RESID 68 (L): HA 4.127 4.127 4.384 -0.257 RESID 68 (L): C 174.738 174.738 175.316 -0.578 RESID 68 (L): CA 55.011 55.011 54.772 0.240 RESID 68 (L): CB 44.123 44.123 42.971 1.152 RESID 68 (L): H 6.514 6.514 7.310 -0.796 RESID 69 (L): N 119.803 119.803 118.821 0.982 RESID 69 (L): HA 4.683 4.683 5.033 -0.350 RESID 69 (L): C 174.879 174.879 175.322 -0.443 RESID 69 (L): CA 51.217 51.217 52.079 -0.862 RESID 69 (L): CB 44.335 44.335 41.665 2.670 RESID 69 (L): H 8.050 8.050 8.065 -0.015 RESID 70 (P): HA 5.034 5.034 4.780 0.254 RESID 70 (P): CA 62.045 62.045 61.882 0.163 RESID 70 (P): CB 33.033 33.033 31.530 1.503 RESID 71 (P): HA 4.448 4.448 4.641 -0.193 RESID 71 (P): C 177.632 177.632 176.573 1.059 RESID 71 (P): CA 62.988 62.988 62.688 0.300 RESID 71 (P): CB 32.129 32.129 32.635 -0.506 RESID 72 (L): N 121.033 121.033 126.121 -5.088 RESID 72 (L): HA 4.646 4.646 4.254 0.392 RESID 72 (L): C 177.983 177.983 177.612 0.371 RESID 72 (L): CA 54.037 54.037 55.115 -1.078 RESID 72 (L): CB 43.384 43.384 40.938 2.446 RESID 72 (L): H 7.660 7.660 8.239 -0.579 RESID 73 (T): N 112.645 112.645 115.299 -2.654 RESID 73 (T): HA 4.289 4.289 4.261 0.028 RESID 73 (T): C 174.305 174.305 175.056 -0.751 RESID 73 (T): CA 62.324 62.324 63.105 -0.781 RESID 73 (T): CB 69.019 69.019 69.174 -0.155 RESID 73 (T): H 8.694 8.694 8.645 0.049 RESID 74 (S): N 114.234 114.234 114.937 -0.703 RESID 74 (S): HA 4.584 4.584 4.572 0.012 RESID 74 (S): C 172.833 172.833 172.622 0.211 RESID 74 (S): CA 56.827 56.827 57.286 -0.459 RESID 74 (S): CB 64.678 64.678 64.713 -0.035 RESID 74 (S): H 7.503 7.503 7.432 0.071 RESID 75 (I): N 123.720 123.720 123.344 0.376 RESID 75 (I): HA 4.079 4.079 4.164 -0.085 RESID 75 (I): C 174.819 174.819 175.209 -0.390 RESID 75 (I): CA 58.608 58.608 60.041 -1.433 RESID 75 (I): CB 37.788 37.788 37.678 0.110 RESID 75 (I): H 8.498 8.498 8.283 0.215 RESID 76 (P): HA 4.408 4.408 4.452 -0.044 RESID 76 (P): C 176.339 176.339 176.301 0.038 RESID 76 (P): CA 63.004 63.004 62.199 0.805 RESID 76 (P): CB 32.136 32.136 32.484 -0.348 RESID 77 (K): N 121.662 121.662 120.774 0.888 RESID 77 (K): HA 4.335 4.335 4.122 0.213 RESID 77 (K): C 177.278 177.278 177.836 -0.558 RESID 77 (K): CA 56.298 56.298 56.706 -0.408 RESID 77 (K): CB 32.777 32.777 30.514 2.263 RESID 77 (K): H 8.516 8.516 8.460 0.056 RESID 78 (G): N 110.250 110.250 114.752 -4.502 RESID 78 (G): C 172.995 172.995 173.897 -0.902 RESID 78 (G): CA 44.546 44.546 44.790 -0.244 RESID 78 (G): H 8.150 8.150 7.860 0.290 RESID 79 (E): N 121.820 121.820 121.222 0.598 RESID 79 (E): HA 4.369 4.369 4.342 0.027 RESID 79 (E): C 175.847 175.847 175.593 0.254 RESID 79 (E): CA 56.977 56.977 56.519 0.459 RESID 79 (E): CB 30.638 30.638 30.131 0.507 RESID 79 (E): H 8.342 8.342 8.456 -0.114 RESID 80 (W): N 126.690 126.690 125.080 1.610 RESID 80 (W): HA 4.514 4.514 4.898 -0.384 RESID 80 (W): C 172.733 172.733 174.364 -1.631 RESID 80 (W): CA 59.568 59.568 57.038 2.530 RESID 80 (W): CB 30.409 30.409 30.745 -0.336 RESID 80 (W): H 9.370 9.370 8.695 0.675 RESID 81 (L): N 125.572 125.572 127.899 -2.327 RESID 81 (L): HA 5.021 5.021 4.196 0.825 RESID 81 (L): C 174.617 174.617 175.528 -0.911 RESID 81 (L): CA 51.434 51.434 53.007 -1.573 RESID 81 (L): CB 44.860 44.860 42.696 2.164 RESID 81 (L): H 6.540 6.540 7.917 -1.377 RESID 82 (C): N 125.868 125.868 120.866 5.002 RESID 82 (C): HA 3.529 3.529 3.769 -0.240 RESID 82 (C): C 172.652 172.652 174.997 -2.345 RESID 82 (C): CA 56.562 56.562 55.265 1.297 RESID 82 (C): CB 29.544 29.544 26.440 3.104 RESID 82 (C): H 9.086 9.086 7.898 1.188 RESID 83 (P): HA 4.068 4.068 4.045 0.023 RESID 83 (P): C 178.541 178.541 178.370 0.171 RESID 83 (P): CA 65.267 65.267 65.267 0.000 RESID 83 (P): CB 32.209 32.209 31.552 0.657 RESID 84 (R): N 117.140 117.140 117.390 -0.250 RESID 84 (R): HA 4.197 4.197 4.095 0.102 RESID 84 (R): C 177.983 177.983 177.830 0.153 RESID 84 (R): CA 58.537 58.537 58.885 -0.348 RESID 84 (R): CB 30.815 30.815 29.167 1.648 RESID 84 (R): H 8.041 8.041 8.430 -0.389 RESID 85 (C): N 123.417 123.417 116.465 6.952 RESID 85 (C): HA 3.903 3.903 4.262 -0.359 RESID 85 (C): C 177.298 177.298 176.610 0.688 RESID 85 (C): CA 64.168 64.168 60.688 3.480 RESID 85 (C): CB 30.038 30.038 26.300 3.738 RESID 85 (C): H 8.210 8.210 7.396 0.814 RESID 86 (V): N 118.037 118.037 118.809 -0.772 RESID 86 (V): HA 3.640 3.640 3.761 -0.121 RESID 86 (V): C 176.623 176.623 177.363 -0.740 RESID 86 (V): CA 64.508 64.508 64.984 -0.476 RESID 86 (V): CB 31.802 31.802 32.291 -0.489 RESID 86 (V): H 7.951 7.951 7.653 0.298 RESID 87 (V): N 119.227 119.227 112.438 6.789 RESID 87 (V): HA 3.976 3.976 3.561 0.415 RESID 87 (V): C 176.774 176.774 174.962 1.812 RESID 87 (V): CA 63.182 63.182 64.088 -0.906 RESID 87 (V): CB 32.210 32.210 31.213 0.997 RESID 87 (V): H 7.255 7.255 7.964 -0.709 RESID 88 (E): N 122.469 122.469 117.420 5.049 RESID 88 (E): HA 4.199 4.199 4.006 0.193 RESID 88 (E): C 176.623 176.623 175.179 1.444 RESID 88 (E): CA 56.950 56.950 56.638 0.312 RESID 88 (E): CB 30.090 30.090 30.278 -0.188 RESID 88 (E): H 7.986 7.986 7.817 0.169 RESID 89 (E): N 121.343 121.343 121.475 -0.132 RESID 89 (E): HA 4.189 4.189 4.097 0.092 RESID 89 (E): C 176.744 176.744 176.774 -0.030 RESID 89 (E): CA 56.956 56.956 57.749 -0.793 RESID 89 (E): CB 29.912 29.912 29.875 0.037 RESID 89 (E): H 8.168 8.168 8.409 -0.241 RESID 90 (V): N 120.127 120.127 117.368 2.759 RESID 90 (V): HA 4.084 4.084 4.339 -0.255 RESID 90 (V): C 176.290 176.290 174.900 1.390 RESID 90 (V): CA 62.592 62.592 61.479 1.113 RESID 90 (V): CB 32.527 32.527 30.480 2.047 RESID 90 (V): H 8.027 8.027 7.728 0.299 RESID 91 (S): N 118.678 118.678 123.371 -4.693 RESID 91 (S): HA 4.439 4.439 4.533 -0.094 RESID 91 (S): C 173.932 173.932 174.854 -0.922 RESID 91 (S): CA 58.189 58.189 58.478 -0.289 RESID 91 (S): CB 63.706 63.706 64.381 -0.675 RESID 91 (S): H 8.222 8.222 8.273 -0.051 RESID 92 (K): N 124.547 124.547 123.382 1.165 RESID 92 (K): HA 4.607 4.607 4.535 0.072 RESID 92 (K): C 174.395 174.395 175.098 -0.703 RESID 92 (K): CA 54.272 54.272 55.157 -0.885 RESID 92 (K): CB 32.646 32.646 32.098 0.548 RESID 92 (K): H 8.165 8.165 8.481 -0.316 RESID 93 (P): HA 4.419 4.419 4.385 0.034 RESID 93 (P): C 176.194 176.194 176.825 -0.631 RESID 93 (P): CA 63.418 63.418 62.873 0.545 RESID 93 (P): CB 31.896 31.896 32.248 -0.353 N HA C CA CB H RESID 3 (M): -3.659 0.099 -0.063 -0.102 1.436 -0.305 RESID 4 (S): -2.271 -0.220 0.506 0.706 0.269 0.167 RESID 5 (G): -3.312 ----- 0.463 -0.005 ----- 0.218 RESID 6 (G): -1.604 ----- -0.840 -0.230 ----- -0.170 RESID 7 (S): -2.048 ----- 0.079 1.135 -0.390 -0.197 RESID 8 (P): ----- -0.145 0.526 0.869 -0.409 ----- RESID 9 (L): -3.744 0.053 -0.761 0.605 0.822 -0.278 RESID 10 (A): -3.880 0.123 0.797 0.130 1.412 -0.207 RESID 11 (T): -1.589 0.322 1.170 -0.490 0.740 0.010 RESID 12 (G): 1.048 ----- 0.291 0.759 ----- 0.058 RESID 13 (T): -0.333 0.035 0.688 -0.123 0.442 -0.058 RESID 14 (T): 2.928 -0.549 1.667 1.230 -1.303 -0.388 RESID 15 (A): 2.446 -0.152 1.326 1.242 -1.077 0.155 RESID 16 (N): -4.903 -0.136 1.184 0.438 -0.817 -0.120 RESID 17 (T): -4.545 0.049 -0.002 -1.250 0.374 -0.276 RESID 18 (R): -2.154 -0.482 0.886 1.230 -0.786 -0.419 RESID 19 (G): 1.756 ----- 0.688 0.611 ----- 0.095 RESID 20 (A): -2.462 -0.238 0.136 0.848 -0.310 -0.163 RESID 21 (S): -6.287 0.025 1.208 0.098 0.849 -0.432 RESID 22 (Q): -0.706 -0.262 0.375 0.423 -0.939 0.380 RESID 23 (K): -1.062 -0.181 1.821 -0.402 0.010 -0.232 RESID 24 (K): 0.597 -0.052 1.014 0.516 -0.257 0.080 RESID 25 (G): 2.695 ----- -0.641 0.576 ----- -0.020 RESID 26 (G): 0.791 ----- 0.577 0.169 ----- -0.301 RESID 27 (E): -0.442 0.135 0.091 -0.257 -1.641 0.609 RESID 28 (P): ----- -0.297 ----- 0.900 0.481 ----- RESID 29 (P): ----- 0.022 0.201 0.174 0.892 ----- RESID 30 (A): -4.772 0.025 0.490 0.018 0.448 0.089 RESID 31 (L): -5.585 -0.191 0.812 0.824 -0.146 -0.136 RESID 32 (I): -6.655 0.121 -0.168 -1.252 1.325 -0.544 RESID 33 (V): -1.200 0.049 -0.493 -0.279 1.036 0.130 RESID 34 (D): 4.329 0.260 -1.567 -1.363 -0.590 0.465 RESID 35 (P): ----- 0.130 -1.079 -0.687 -0.095 ----- RESID 36 (L): 6.240 0.409 1.586 -0.991 0.855 0.131 RESID 37 (M): -1.346 0.052 -0.345 -0.598 1.392 0.334 RESID 38 (K): -1.261 -0.189 0.333 0.525 -1.561 -0.156 RESID 39 (Y): 0.010 0.261 -2.346 -1.727 -0.392 -0.329 RESID 40 (I): 3.686 0.224 0.149 -2.828 2.100 -0.065 RESID 41 (C): 2.851 -0.142 0.906 -0.190 5.616 -0.668 RESID 42 (H): -1.006 -0.106 -1.294 0.045 -1.197 0.084 RESID 43 (I): 1.278 0.190 0.052 -0.685 -0.615 1.006 RESID 44 (C): -0.176 0.389 -0.091 -0.921 3.204 0.218 RESID 45 (N): 1.550 0.108 -0.755 -0.116 0.009 -0.694 RESID 46 (R): -0.592 0.105 0.927 0.907 2.054 0.300 RESID 47 (G): 1.149 ----- 0.116 0.841 ----- 0.276 RESID 48 (D): -2.438 0.098 -2.612 -2.588 -1.688 0.387 RESID 49 (V): 0.111 -0.040 0.576 -0.769 -0.837 0.021 RESID 50 (E): -0.688 -0.291 0.700 1.306 -0.321 0.132 RESID 51 (E): -0.494 0.126 0.260 -0.080 -1.161 1.212 RESID 52 (S): 2.793 0.087 -1.119 -0.269 0.769 0.492 RESID 53 (M): -1.293 0.195 -0.805 -0.555 0.930 0.495 RESID 54 (L): 0.574 -0.058 -0.538 -0.634 1.256 0.642 RESID 55 (L): -1.357 -0.102 -0.063 -0.016 -0.107 0.106 RESID 56 (C): -2.272 0.068 1.626 0.898 4.273 -0.124 RESID 57 (D): 1.009 0.187 -0.638 1.213 1.084 0.901 RESID 58 (G): 9.147 ----- 1.495 1.363 ----- 2.121 RESID 59 (C): 3.426 0.371 1.816 -0.426 3.353 0.274 RESID 60 (D): -3.236 0.292 0.331 0.760 1.539 -0.493 RESID 61 (D): 2.209 0.043 0.483 2.224 -1.922 0.723 RESID 62 (S): -6.640 0.236 0.411 -1.666 1.192 -0.283 RESID 63 (Y): -3.300 0.758 0.587 -0.126 2.188 0.057 RESID 64 (H): 0.058 0.060 1.196 1.682 0.513 1.080 RESID 65 (T): -2.628 -0.182 0.897 -1.782 -2.557 0.984 RESID 66 (F): -4.681 0.027 0.558 -2.214 -0.294 -1.094 RESID 67 (C): 5.071 0.105 -0.971 2.224 4.231 -0.191 RESID 68 (L): -0.636 -0.257 -0.578 0.240 1.152 -0.796 RESID 69 (L): 0.982 -0.350 -0.443 -0.862 2.670 -0.015 RESID 70 (P): ----- 0.254 ----- 0.163 1.503 ----- RESID 71 (P): ----- -0.193 1.059 0.300 -0.506 ----- RESID 72 (L): -5.088 0.392 0.371 -1.078 2.446 -0.579 RESID 73 (T): -2.654 0.028 -0.751 -0.781 -0.155 0.049 RESID 74 (S): -0.703 0.012 0.211 -0.459 -0.035 0.071 RESID 75 (I): 0.376 -0.085 -0.390 -1.433 0.110 0.215 RESID 76 (P): ----- -0.044 0.038 0.805 -0.348 ----- RESID 77 (K): 0.888 0.213 -0.558 -0.408 2.263 0.056 RESID 78 (G): -4.502 ----- -0.902 -0.244 ----- 0.290 RESID 79 (E): 0.598 0.027 0.254 0.459 0.507 -0.114 RESID 80 (W): 1.610 -0.384 -1.631 2.530 -0.336 0.675 RESID 81 (L): -2.327 0.825 -0.911 -1.573 2.164 -1.377 RESID 82 (C): 5.002 -0.240 -2.345 1.297 3.104 1.188 RESID 83 (P): ----- 0.023 0.171 0.000 0.657 ----- RESID 84 (R): -0.250 0.102 0.153 -0.348 1.648 -0.389 RESID 85 (C): 6.952 -0.359 0.688 3.480 3.738 0.814 RESID 86 (V): -0.772 -0.121 -0.740 -0.476 -0.489 0.298 RESID 87 (V): 6.789 0.415 1.812 -0.906 0.997 -0.709 RESID 88 (E): 5.049 0.193 1.444 0.312 -0.188 0.169 RESID 89 (E): -0.132 0.092 -0.030 -0.793 0.037 -0.241 RESID 90 (V): 2.759 -0.255 1.390 1.113 2.047 0.299 RESID 91 (S): -4.693 -0.094 -0.922 -0.289 -0.675 -0.051 RESID 92 (K): 1.165 0.072 -0.703 -0.885 0.548 -0.316 RESID 93 (P): ----- 0.034 -0.631 0.545 -0.353 ----- DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 82 Average Difference: 0.347 +/- 3.252 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 100 Average Difference: -0.020 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 89 Average Difference: -0.122 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 92 Average Difference: -0.027 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.606 ppm Count: 83 Average Difference: -0.594 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 83 Average Difference: -0.065 +/- 0.531 ppm