For BMRB entry 18475: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 122.638 2.464 RESID 2 (K): HA 4.790 4.790 5.350 -0.560 RESID 2 (K): CA 55.349 55.349 54.440 0.909 RESID 2 (K): CB 34.348 34.348 35.030 -0.682 RESID 2 (K): H 8.576 8.576 8.043 0.533 RESID 3 (T): N 118.344 118.344 115.743 2.601 RESID 3 (T): HA 4.431 4.431 4.310 0.121 RESID 3 (T): CA 58.999 58.999 60.196 -1.197 RESID 3 (T): CB 70.310 70.310 71.175 -0.865 RESID 3 (T): H 8.411 8.411 8.353 0.058 RESID 4 (F): N 119.203 119.203 124.868 -5.665 RESID 4 (F): HA 5.265 5.265 5.021 0.244 RESID 4 (F): CA 55.599 55.599 55.736 -0.137 RESID 4 (F): CB 41.521 41.521 37.912 3.609 RESID 4 (F): H 7.738 7.738 8.051 -0.313 RESID 5 (A): N 125.356 125.356 127.744 -2.388 RESID 5 (A): HA 4.324 4.324 4.320 0.004 RESID 5 (A): CA 52.714 52.714 52.403 0.311 RESID 5 (A): CB 19.937 19.937 20.065 -0.128 RESID 5 (A): H 9.071 9.071 9.123 -0.052 RESID 6 (L): N 126.309 126.309 120.032 6.277 RESID 6 (L): HA 4.508 4.508 4.624 -0.116 RESID 6 (L): CA 53.397 53.397 53.208 0.189 RESID 6 (L): CB 42.307 42.307 45.586 -3.279 RESID 6 (L): H 9.657 9.657 8.284 1.373 RESID 7 (Q): N 119.930 119.930 120.582 -0.652 RESID 7 (Q): HA 4.177 4.177 4.142 0.035 RESID 7 (Q): CA 57.510 57.510 57.840 -0.330 RESID 7 (Q): CB 27.938 27.938 29.179 -1.241 RESID 7 (Q): H 8.647 8.647 8.562 0.085 RESID 8 (G): N 117.081 117.081 114.049 3.032 RESID 8 (G): CA 45.345 45.345 45.687 -0.342 RESID 8 (G): H 9.812 9.812 8.850 0.962 RESID 9 (D): N 121.569 121.569 118.464 3.105 RESID 9 (D): HA 4.659 4.659 4.834 -0.175 RESID 9 (D): CA 55.639 55.639 53.171 2.468 RESID 9 (D): CB 42.127 42.127 41.788 0.339 RESID 9 (D): H 8.085 8.085 8.250 -0.165 RESID 10 (T): N 106.071 106.071 110.152 -4.081 RESID 10 (T): HA 4.984 4.984 4.293 0.691 RESID 10 (T): CA 58.309 58.309 61.086 -2.777 RESID 10 (T): CB 72.680 72.680 70.385 2.295 RESID 10 (T): H 6.920 6.920 7.547 -0.627 RESID 11 (L): N 122.591 122.591 121.393 1.198 RESID 11 (L): HA 4.131 4.131 3.989 0.142 RESID 11 (L): CA 58.327 58.327 58.447 -0.120 RESID 11 (L): CB 41.422 41.422 41.794 -0.372 RESID 11 (L): H 9.621 9.621 8.617 1.004 RESID 12 (D): N 118.388 118.388 119.038 -0.650 RESID 12 (D): HA 4.141 4.141 4.329 -0.188 RESID 12 (D): CA 57.809 57.809 57.291 0.517 RESID 12 (D): CB 40.466 40.466 40.828 -0.362 RESID 12 (D): H 8.561 8.561 7.949 0.612 RESID 13 (A): N 121.142 121.142 121.297 -0.155 RESID 13 (A): HA 4.021 4.021 4.316 -0.295 RESID 13 (A): CA 55.237 55.237 54.350 0.887 RESID 13 (A): CB 18.509 18.509 19.281 -0.772 RESID 13 (A): H 7.870 7.870 7.637 0.233 RESID 14 (I): N 119.983 119.983 119.743 0.240 RESID 14 (I): HA 3.620 3.620 3.660 -0.040 RESID 14 (I): CA 66.066 66.066 65.853 0.214 RESID 14 (I): CB 38.623 38.623 37.813 0.810 RESID 14 (I): H 8.043 8.043 8.568 -0.525 RESID 15 (C): N 117.727 117.727 116.685 1.042 RESID 15 (C): HA 4.477 4.477 4.421 0.056 RESID 15 (C): CA 65.421 65.421 64.221 1.200 RESID 15 (C): CB 26.368 26.368 26.176 0.192 RESID 15 (C): H 8.477 8.477 8.628 -0.151 RESID 16 (V): N 120.808 120.808 118.846 1.962 RESID 16 (V): HA 3.318 3.318 3.991 -0.673 RESID 16 (V): CA 67.598 67.598 65.760 1.838 RESID 16 (V): CB 31.383 31.383 31.426 -0.043 RESID 16 (V): H 8.477 8.477 7.902 0.575 RESID 17 (R): N 119.589 119.589 119.005 0.584 RESID 17 (R): HA 3.936 3.936 4.186 -0.250 RESID 17 (R): CA 60.184 60.184 58.809 1.375 RESID 17 (R): CB 30.681 30.681 30.659 0.022 RESID 17 (R): H 7.963 7.963 8.214 -0.251 RESID 18 (Y): N 113.897 113.897 117.101 -3.204 RESID 18 (Y): HA 4.381 4.381 4.381 0.000 RESID 18 (Y): CA 61.111 61.111 60.259 0.852 RESID 18 (Y): CB 40.011 40.011 38.778 1.233 RESID 18 (Y): H 7.833 7.833 8.359 -0.526 RESID 19 (Y): N 115.270 115.270 116.896 -1.626 RESID 19 (Y): HA 4.745 4.745 4.427 0.318 RESID 19 (Y): CA 58.340 58.340 60.256 -1.916 RESID 19 (Y): CB 39.890 39.890 39.359 0.531 RESID 19 (Y): H 8.936 8.936 7.705 1.230 RESID 20 (G): N 108.099 108.099 105.049 3.050 RESID 20 (G): CA 45.800 45.800 45.147 0.653 RESID 20 (G): H 7.921 7.921 8.444 -0.523 RESID 21 (R): N 115.116 115.116 117.298 -2.182 RESID 21 (R): HA 4.733 4.733 4.688 0.045 RESID 21 (R): CA 54.720 54.720 54.434 0.286 RESID 21 (R): CB 31.265 31.265 31.517 -0.252 RESID 21 (R): H 7.495 7.495 7.741 -0.246 RESID 22 (T): N 106.239 106.239 109.116 -2.877 RESID 22 (T): HA 4.320 4.320 4.462 -0.142 RESID 22 (T): CA 62.284 62.284 62.637 -0.353 RESID 22 (T): CB 69.292 69.292 69.668 -0.376 RESID 22 (T): H 8.162 8.162 8.327 -0.165 RESID 23 (E): N 126.964 126.964 123.574 3.390 RESID 23 (E): HA 4.165 4.165 4.122 0.043 RESID 23 (E): CA 58.752 58.752 57.403 1.349 RESID 23 (E): CB 28.980 28.980 28.872 0.108 RESID 23 (E): H 8.543 8.543 8.178 0.365 RESID 24 (G): N 115.618 115.618 113.256 2.362 RESID 24 (G): CA 46.015 46.015 45.585 0.430 RESID 24 (G): H 9.112 9.112 8.396 0.716 RESID 25 (V): N 118.084 118.084 120.302 -2.218 RESID 25 (V): HA 4.004 4.004 4.041 -0.037 RESID 25 (V): CA 63.479 63.479 64.248 -0.768 RESID 25 (V): CB 33.883 33.883 32.909 0.974 RESID 25 (V): H 7.860 7.860 7.200 0.660 RESID 26 (V): N 121.094 121.094 118.346 2.748 RESID 26 (V): HA 3.757 3.757 3.681 0.076 RESID 26 (V): CA 66.861 66.861 65.538 1.323 RESID 26 (V): CB 31.890 31.890 31.119 0.771 RESID 26 (V): H 8.101 8.101 7.846 0.255 RESID 27 (E): N 119.186 119.186 118.592 0.594 RESID 27 (E): HA 3.982 3.982 4.107 -0.125 RESID 27 (E): CA 60.660 60.660 59.138 1.522 RESID 27 (E): CB 28.456 28.456 29.151 -0.695 RESID 27 (E): H 8.910 8.910 8.650 0.260 RESID 28 (T): N 117.846 117.846 117.175 0.671 RESID 28 (T): HA 3.980 3.980 4.043 -0.063 RESID 28 (T): CA 66.119 66.119 65.771 0.348 RESID 28 (T): CB 68.459 68.459 68.226 0.233 RESID 28 (T): H 7.502 7.502 7.701 -0.199 RESID 29 (V): N 123.919 123.919 121.030 2.889 RESID 29 (V): HA 3.427 3.427 3.696 -0.269 RESID 29 (V): CA 67.399 67.399 66.268 1.131 RESID 29 (V): CB 31.565 31.565 30.830 0.735 RESID 29 (V): H 8.025 8.025 7.779 0.246 RESID 30 (L): N 122.820 122.820 120.407 2.413 RESID 30 (L): HA 3.975 3.975 4.128 -0.153 RESID 30 (L): CA 58.952 58.952 57.370 1.583 RESID 30 (L): CB 41.460 41.460 41.391 0.069 RESID 30 (L): H 8.971 8.971 7.415 1.556 RESID 31 (A): N 120.021 120.021 120.295 -0.274 RESID 31 (A): HA 4.098 4.098 4.116 -0.018 RESID 31 (A): CA 54.571 54.571 54.467 0.104 RESID 31 (A): CB 17.915 17.915 18.256 -0.341 RESID 31 (A): H 7.652 7.652 7.533 0.119 RESID 32 (A): N 117.285 117.285 119.484 -2.199 RESID 32 (A): HA 4.394 4.394 4.278 0.116 RESID 32 (A): CA 52.024 52.024 52.951 -0.927 RESID 32 (A): CB 19.367 19.367 19.863 -0.496 RESID 32 (A): H 7.278 7.278 7.576 -0.298 RESID 33 (N): N 116.716 116.716 117.376 -0.660 RESID 33 (N): HA 5.186 5.186 5.162 0.024 RESID 33 (N): CA 51.229 51.229 51.142 0.087 RESID 33 (N): CB 42.413 42.413 40.187 2.226 RESID 33 (N): H 7.536 7.536 7.858 -0.322 RESID 34 (P): HA 4.487 4.487 4.623 -0.136 RESID 34 (P): CA 64.760 64.760 63.817 0.943 RESID 34 (P): CB 31.414 31.414 32.059 -0.646 RESID 35 (G): N 110.626 110.626 110.959 -0.333 RESID 35 (G): CA 45.640 45.640 45.261 0.379 RESID 35 (G): H 8.911 8.911 8.673 0.238 RESID 36 (L): N 121.614 121.614 123.049 -1.435 RESID 36 (L): HA 4.247 4.247 4.320 -0.073 RESID 36 (L): CA 56.724 56.724 56.512 0.212 RESID 36 (L): CB 41.981 41.981 41.081 0.900 RESID 36 (L): H 7.974 7.974 7.500 0.474 RESID 37 (A): N 120.690 120.690 118.934 1.756 RESID 37 (A): HA 4.143 4.143 4.162 -0.019 RESID 37 (A): CA 54.442 54.442 53.980 0.462 RESID 37 (A): CB 18.998 18.998 18.286 0.712 RESID 37 (A): H 8.215 8.215 8.316 -0.101 RESID 38 (E): N 115.505 115.505 117.419 -1.914 RESID 38 (E): HA 4.291 4.291 4.240 0.051 RESID 38 (E): CA 56.988 56.988 57.176 -0.188 RESID 38 (E): CB 29.839 29.839 29.773 0.067 RESID 38 (E): H 7.982 7.982 7.777 0.205 RESID 39 (L): N 119.888 119.888 119.953 -0.065 RESID 39 (L): HA 4.269 4.269 3.962 0.307 RESID 39 (L): CA 55.940 55.940 56.843 -0.902 RESID 39 (L): CB 42.308 42.308 42.303 0.005 RESID 39 (L): H 7.760 7.760 7.478 0.282 RESID 40 (G): N 105.788 105.788 106.019 -0.231 RESID 40 (G): CA 44.450 44.450 45.436 -0.986 RESID 40 (G): H 7.863 7.863 7.983 -0.120 RESID 41 (A): N 120.963 120.963 125.320 -4.357 RESID 41 (A): HA 4.181 4.181 4.270 -0.089 RESID 41 (A): CA 54.089 54.089 52.026 2.063 RESID 41 (A): CB 19.421 19.421 19.448 -0.027 RESID 41 (A): H 7.956 7.956 7.871 0.085 RESID 42 (V): N 116.969 116.969 119.213 -2.244 RESID 42 (V): HA 4.206 4.206 3.894 0.312 RESID 42 (V): CA 61.658 61.658 63.628 -1.970 RESID 42 (V): CB 32.330 32.330 31.828 0.502 RESID 42 (V): H 7.848 7.848 8.116 -0.268 RESID 43 (L): N 129.206 129.206 127.206 2.000 RESID 43 (L): HA 4.471 4.471 4.655 -0.184 RESID 43 (L): CA 52.410 52.410 52.034 0.376 RESID 43 (L): CB 42.204 42.204 41.457 0.747 RESID 43 (L): H 8.764 8.764 8.270 0.494 RESID 44 (P): HA 4.430 4.430 4.500 -0.070 RESID 44 (P): CA 62.426 62.426 62.600 -0.174 RESID 44 (P): CB 31.857 31.857 32.146 -0.289 RESID 45 (H): N 126.707 126.707 118.739 7.968 RESID 45 (H): HA 4.017 4.017 4.359 -0.342 RESID 45 (H): CA 57.747 57.747 56.325 1.422 RESID 45 (H): CB 31.007 31.007 27.992 3.015 RESID 45 (H): H 8.880 8.880 8.531 0.349 RESID 46 (G): N 115.148 115.148 113.300 1.848 RESID 46 (G): CA 45.091 45.091 44.894 0.197 RESID 46 (G): H 9.143 9.143 8.971 0.172 RESID 47 (T): N 117.455 117.455 119.130 -1.675 RESID 47 (T): HA 3.919 3.919 4.186 -0.267 RESID 47 (T): CA 65.329 65.329 63.523 1.806 RESID 47 (T): CB 70.171 70.171 69.449 0.722 RESID 47 (T): H 7.680 7.680 7.762 -0.082 RESID 48 (A): N 131.425 131.425 131.609 -0.184 RESID 48 (A): HA 4.468 4.468 4.574 -0.106 RESID 48 (A): CA 52.054 52.054 51.476 0.578 RESID 48 (A): CB 19.536 19.536 18.946 0.590 RESID 48 (A): H 8.777 8.777 8.625 0.152 RESID 49 (V): N 122.720 122.720 124.423 -1.703 RESID 49 (V): HA 3.958 3.958 4.580 -0.622 RESID 49 (V): CA 61.422 61.422 61.135 0.287 RESID 49 (V): CB 34.974 34.974 34.232 0.742 RESID 49 (V): H 8.564 8.564 7.814 0.750 RESID 50 (E): N 129.105 129.105 126.426 2.679 RESID 50 (E): HA 4.328 4.328 4.381 -0.053 RESID 50 (E): CA 55.869 55.869 54.822 1.047 RESID 50 (E): CB 29.777 29.777 31.455 -1.678 RESID 50 (E): H 9.632 9.632 8.729 0.903 RESID 51 (L): N 126.085 126.085 126.220 -0.135 RESID 51 (L): HA 4.944 4.944 4.805 0.139 RESID 51 (L): CA 50.984 50.984 51.847 -0.863 RESID 51 (L): CB 40.919 40.919 41.269 -0.350 RESID 51 (L): H 8.474 8.474 8.246 0.228 RESID 52 (P): HA 4.492 4.492 4.563 -0.071 RESID 52 (P): CA 62.130 62.130 62.917 -0.787 RESID 52 (P): CB 32.587 32.587 32.150 0.437 RESID 53 (D): N 120.950 120.950 120.072 0.878 RESID 53 (D): HA 4.675 4.675 4.439 0.236 RESID 53 (D): CA 55.120 55.120 55.391 -0.271 RESID 53 (D): CB 40.490 40.490 40.758 -0.268 RESID 53 (D): H 8.737 8.737 8.622 0.115 RESID 54 (V): N 121.459 121.459 118.313 3.146 RESID 54 (V): HA 4.197 4.197 4.367 -0.170 RESID 54 (V): CA 62.030 62.030 61.508 0.522 RESID 54 (V): CB 33.327 33.327 33.689 -0.362 RESID 54 (V): H 8.161 8.161 8.068 0.093 RESID 55 (Q): N 124.703 124.703 123.198 1.505 RESID 55 (Q): HA 4.431 4.431 4.481 -0.050 RESID 55 (Q): CA 56.109 56.109 55.340 0.769 RESID 55 (Q): CB 29.484 29.484 29.502 -0.018 RESID 55 (Q): H 8.623 8.623 8.398 0.225 RESID 56 (T): HA 4.332 4.332 4.136 0.196 RESID 56 (T): CA 61.688 61.688 62.868 -1.180 RESID 56 (T): CB 69.969 69.969 69.439 0.530 RESID 57 (A): N 127.534 127.534 123.575 3.959 RESID 57 (A): HA 4.653 4.653 4.261 0.392 RESID 57 (A): CA 50.572 50.572 51.663 -1.091 RESID 57 (A): CB 18.397 18.397 17.563 0.834 RESID 57 (A): H 8.277 8.277 8.314 -0.037 RESID 58 (P): HA 4.484 4.484 4.483 0.001 RESID 58 (P): CA 62.410 62.410 62.687 -0.277 RESID 58 (P): CB 32.030 32.030 32.664 -0.635 RESID 59 (V): N 120.618 120.618 117.815 2.803 RESID 59 (V): HA 4.067 4.067 4.120 -0.053 RESID 59 (V): CA 62.396 62.396 60.190 2.206 RESID 59 (V): CB 32.832 32.832 34.053 -1.221 RESID 59 (V): H 8.219 8.219 8.134 0.085 RESID 60 (A): N 127.858 127.858 128.822 -0.964 RESID 60 (A): HA 4.322 4.322 4.169 0.153 RESID 60 (A): CA 52.641 52.641 53.434 -0.793 RESID 60 (A): CB 19.368 19.368 18.402 0.966 RESID 60 (A): H 8.399 8.399 8.241 0.158 RESID 61 (E): N 120.215 120.215 121.872 -1.657 RESID 61 (E): HA 4.305 4.305 4.376 -0.071 RESID 61 (E): CA 56.778 56.778 55.871 0.907 RESID 61 (E): CB 30.357 30.357 32.258 -1.901 RESID 61 (E): H 8.405 8.405 8.219 0.186 RESID 62 (T): N 115.392 115.392 115.534 -0.142 RESID 62 (T): HA 4.327 4.327 4.793 -0.466 RESID 62 (T): CA 61.984 61.984 61.584 0.400 RESID 62 (T): CB 69.856 69.856 69.347 0.509 RESID 62 (T): H 8.166 8.166 8.235 -0.069 RESID 63 (V): N 122.511 122.511 123.443 -0.932 RESID 63 (V): HA 4.047 4.047 4.122 -0.075 RESID 63 (V): CA 62.272 62.272 62.669 -0.397 RESID 63 (V): CB 32.853 32.853 34.550 -1.697 RESID 63 (V): H 8.099 8.099 8.325 -0.226 RESID 64 (N): N 122.642 122.642 124.916 -2.274 RESID 64 (N): HA 4.623 4.623 4.309 0.314 RESID 64 (N): CA 52.901 52.901 52.158 0.743 RESID 64 (N): CB 38.541 38.541 38.973 -0.432 RESID 64 (N): H 8.471 8.471 8.362 0.109 RESID 65 (L): N 123.365 123.365 122.101 1.264 RESID 65 (L): HA 4.164 4.164 4.044 0.120 RESID 65 (L): CA 56.164 56.164 54.494 1.670 RESID 65 (L): CB 41.989 41.989 41.467 0.522 RESID 65 (L): H 8.226 8.226 7.532 0.694 RESID 66 (W): N 119.270 119.270 127.166 -7.896 RESID 66 (W): HA 4.644 4.644 5.011 -0.367 RESID 66 (W): CA 57.818 57.818 56.224 1.594 RESID 66 (W): CB 29.145 29.145 30.634 -1.489 RESID 66 (W): H 7.886 7.886 8.064 -0.178 RESID 67 (E): N 121.087 121.087 123.172 -2.085 RESID 67 (E): HA 4.224 4.224 4.561 -0.337 RESID 67 (E): CA 56.983 56.983 56.377 0.606 RESID 67 (E): CB 30.211 30.211 30.649 -0.438 RESID 67 (E): H 7.982 7.982 8.545 -0.563 RESID 68 (V): N 119.603 119.603 119.992 -0.389 RESID 68 (V): HA 3.987 3.987 4.396 -0.409 RESID 68 (V): CA 62.829 62.829 62.629 0.200 RESID 68 (V): CB 32.734 32.734 32.490 0.244 RESID 68 (V): H 7.836 7.836 8.156 -0.320 RESID 69 (E): N 122.754 122.754 121.963 0.791 RESID 69 (E): HA 4.183 4.183 4.437 -0.254 RESID 69 (E): CA 56.886 56.886 56.105 0.781 RESID 69 (E): CB 30.236 30.236 29.774 0.462 RESID 69 (E): H 8.287 8.287 8.429 -0.142 RESID 70 (H): N 119.727 119.727 122.078 -2.351 RESID 70 (H): H 8.145 8.145 8.165 -0.020 N HA C CA CB H RESID 3 (T): 2.601 0.121 ----- -1.197 -0.865 0.058 RESID 4 (F): -5.665 0.244 ----- -0.137 3.609 -0.313 RESID 5 (A): -2.388 0.004 ----- 0.311 -0.128 -0.052 RESID 6 (L): 6.277 -0.116 ----- 0.189 -3.279 1.373 RESID 7 (Q): -0.652 0.035 ----- -0.330 -1.241 0.085 RESID 8 (G): 3.032 ----- ----- -0.342 ----- 0.962 RESID 9 (D): 3.105 -0.175 ----- 2.468 0.339 -0.165 RESID 10 (T): -4.081 0.691 ----- -2.777 2.295 -0.627 RESID 11 (L): 1.198 0.142 ----- -0.120 -0.372 1.004 RESID 12 (D): -0.650 -0.188 ----- 0.517 -0.362 0.612 RESID 13 (A): -0.155 -0.295 ----- 0.887 -0.772 0.233 RESID 14 (I): 0.240 -0.040 ----- 0.214 0.810 -0.525 RESID 15 (C): 1.042 0.056 ----- 1.200 0.192 -0.151 RESID 16 (V): 1.962 -0.673 ----- 1.838 -0.043 0.575 RESID 17 (R): 0.584 -0.250 ----- 1.375 0.022 -0.251 RESID 18 (Y): -3.204 0.000 ----- 0.852 1.233 -0.526 RESID 19 (Y): -1.626 0.318 ----- -1.916 0.531 1.230 RESID 20 (G): 3.050 ----- ----- 0.653 ----- -0.523 RESID 21 (R): -2.182 0.045 ----- 0.286 -0.252 -0.246 RESID 22 (T): -2.877 -0.142 ----- -0.353 -0.376 -0.165 RESID 23 (E): 3.390 0.043 ----- 1.349 0.108 0.365 RESID 24 (G): 2.362 ----- ----- 0.430 ----- 0.716 RESID 25 (V): -2.218 -0.037 ----- -0.768 0.974 0.660 RESID 26 (V): 2.748 0.076 ----- 1.323 0.771 0.255 RESID 27 (E): 0.594 -0.125 ----- 1.522 -0.695 0.260 RESID 28 (T): 0.671 -0.063 ----- 0.348 0.233 -0.199 RESID 29 (V): 2.889 -0.269 ----- 1.131 0.735 0.246 RESID 30 (L): 2.413 -0.153 ----- 1.583 0.069 1.556 RESID 31 (A): -0.274 -0.018 ----- 0.104 -0.341 0.119 RESID 32 (A): -2.199 0.116 ----- -0.927 -0.496 -0.298 RESID 33 (N): -0.660 0.024 ----- 0.087 2.226 -0.322 RESID 34 (P): ----- -0.136 ----- 0.943 -0.646 ----- RESID 35 (G): -0.333 ----- ----- 0.379 ----- 0.238 RESID 36 (L): -1.435 -0.073 ----- 0.212 0.900 0.474 RESID 37 (A): 1.756 -0.019 ----- 0.462 0.712 -0.101 RESID 38 (E): -1.914 0.051 ----- -0.188 0.067 0.205 RESID 39 (L): -0.065 0.307 ----- -0.902 0.005 0.282 RESID 40 (G): -0.231 ----- ----- -0.986 ----- -0.120 RESID 41 (A): -4.357 -0.089 ----- 2.063 -0.027 0.085 RESID 42 (V): -2.244 0.312 ----- -1.970 0.502 -0.268 RESID 43 (L): 2.000 -0.184 ----- 0.376 0.747 0.494 RESID 44 (P): ----- -0.070 ----- -0.174 -0.289 ----- RESID 45 (H): 7.968 -0.342 ----- 1.422 3.015 0.349 RESID 46 (G): 1.848 ----- ----- 0.197 ----- 0.172 RESID 47 (T): -1.675 -0.267 ----- 1.806 0.722 -0.082 RESID 48 (A): -0.184 -0.106 ----- 0.578 0.590 0.152 RESID 49 (V): -1.703 -0.622 ----- 0.287 0.742 0.750 RESID 50 (E): 2.679 -0.053 ----- 1.047 -1.678 0.903 RESID 51 (L): -0.135 0.139 ----- -0.863 -0.350 0.228 RESID 52 (P): ----- -0.071 ----- -0.787 0.437 ----- RESID 53 (D): 0.878 0.236 ----- -0.271 -0.268 0.115 RESID 54 (V): 3.146 -0.170 ----- 0.522 -0.362 0.093 RESID 55 (Q): 1.505 -0.050 ----- 0.769 -0.018 0.225 RESID 56 (T): ----- 0.196 ----- -1.180 0.530 ----- RESID 57 (A): 3.959 0.392 ----- -1.091 0.834 -0.037 RESID 58 (P): ----- 0.001 ----- -0.277 -0.635 ----- RESID 59 (V): 2.803 -0.053 ----- 2.206 -1.221 0.085 RESID 60 (A): -0.964 0.153 ----- -0.793 0.966 0.158 RESID 61 (E): -1.657 -0.071 ----- 0.907 -1.901 0.186 RESID 62 (T): -0.142 -0.466 ----- 0.400 0.509 -0.069 RESID 63 (V): -0.932 -0.075 ----- -0.397 -1.697 -0.226 RESID 64 (N): -2.274 0.314 ----- 0.743 -0.432 0.109 RESID 65 (L): 1.264 0.120 ----- 1.670 0.522 0.694 RESID 66 (W): -7.896 -0.367 ----- 1.594 -1.489 -0.178 RESID 67 (E): -2.085 -0.337 ----- 0.606 -0.438 -0.563 RESID 68 (V): -0.389 -0.409 ----- 0.200 0.244 -0.320 RESID 69 (E): 0.791 -0.254 ----- 0.781 0.462 -0.142 RESID 70 (H): -2.351 ----- ----- ----- ----- -0.020 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 64 Average Difference: -0.147 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 62 Average Difference: 0.052 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 68 Average Difference: -0.309 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 62 Average Difference: -0.085 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 64 Average Difference: -0.162 +/- 0.466 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 119.220 5.882 RESID 2 (K): HA 4.790 4.790 4.626 0.164 RESID 2 (K): CA 55.349 55.349 55.826 -0.477 RESID 2 (K): CB 34.348 34.348 33.590 0.758 RESID 2 (K): H 8.576 8.576 7.535 1.041 RESID 3 (T): N 118.344 118.344 115.390 2.954 RESID 3 (T): HA 4.431 4.431 4.206 0.225 RESID 3 (T): CA 58.999 58.999 60.274 -1.275 RESID 3 (T): CB 70.310 70.310 70.184 0.126 RESID 3 (T): H 8.411 8.411 8.162 0.249 RESID 4 (F): N 119.203 119.203 123.988 -4.785 RESID 4 (F): HA 5.265 5.265 5.057 0.208 RESID 4 (F): CA 55.599 55.599 55.571 0.028 RESID 4 (F): CB 41.521 41.521 38.479 3.042 RESID 4 (F): H 7.738 7.738 8.089 -0.351 RESID 5 (A): N 125.356 125.356 127.465 -2.109 RESID 5 (A): HA 4.324 4.324 4.414 -0.090 RESID 5 (A): CA 52.714 52.714 52.082 0.632 RESID 5 (A): CB 19.937 19.937 20.288 -0.351 RESID 5 (A): H 9.071 9.071 9.139 -0.068 RESID 6 (L): N 126.309 126.309 120.093 6.216 RESID 6 (L): HA 4.508 4.508 4.647 -0.139 RESID 6 (L): CA 53.397 53.397 53.316 0.081 RESID 6 (L): CB 42.307 42.307 45.613 -3.306 RESID 6 (L): H 9.657 9.657 8.270 1.387 RESID 7 (Q): N 119.930 119.930 121.910 -1.980 RESID 7 (Q): HA 4.177 4.177 4.126 0.051 RESID 7 (Q): CA 57.510 57.510 57.793 -0.283 RESID 7 (Q): CB 27.938 27.938 28.831 -0.893 RESID 7 (Q): H 8.647 8.647 8.565 0.082 RESID 8 (G): N 117.081 117.081 114.575 2.506 RESID 8 (G): CA 45.345 45.345 45.763 -0.418 RESID 8 (G): H 9.812 9.812 8.999 0.813 RESID 9 (D): N 121.569 121.569 118.859 2.710 RESID 9 (D): HA 4.659 4.659 4.904 -0.245 RESID 9 (D): CA 55.639 55.639 53.539 2.100 RESID 9 (D): CB 42.127 42.127 41.634 0.493 RESID 9 (D): H 8.085 8.085 8.563 -0.478 RESID 10 (T): N 106.071 106.071 110.903 -4.832 RESID 10 (T): HA 4.984 4.984 4.364 0.620 RESID 10 (T): CA 58.309 58.309 61.041 -2.732 RESID 10 (T): CB 72.680 72.680 70.493 2.187 RESID 10 (T): H 6.920 6.920 7.459 -0.539 RESID 11 (L): N 122.591 122.591 119.880 2.711 RESID 11 (L): HA 4.131 4.131 4.004 0.127 RESID 11 (L): CA 58.327 58.327 59.683 -1.356 RESID 11 (L): CB 41.422 41.422 41.536 -0.114 RESID 11 (L): H 9.621 9.621 8.705 0.916 RESID 12 (D): N 118.388 118.388 118.504 -0.116 RESID 12 (D): HA 4.141 4.141 4.290 -0.149 RESID 12 (D): CA 57.809 57.809 57.297 0.512 RESID 12 (D): CB 40.466 40.466 40.551 -0.085 RESID 12 (D): H 8.561 8.561 8.013 0.548 RESID 13 (A): N 121.142 121.142 120.630 0.512 RESID 13 (A): HA 4.021 4.021 4.328 -0.307 RESID 13 (A): CA 55.237 55.237 54.060 1.177 RESID 13 (A): CB 18.509 18.509 19.652 -1.143 RESID 13 (A): H 7.870 7.870 7.661 0.209 RESID 14 (I): N 119.983 119.983 119.368 0.615 RESID 14 (I): HA 3.620 3.620 3.631 -0.011 RESID 14 (I): CA 66.066 66.066 65.906 0.160 RESID 14 (I): CB 38.623 38.623 37.902 0.721 RESID 14 (I): H 8.043 8.043 8.591 -0.548 RESID 15 (C): N 117.727 117.727 116.351 1.376 RESID 15 (C): HA 4.477 4.477 4.393 0.084 RESID 15 (C): CA 65.421 65.421 64.158 1.263 RESID 15 (C): CB 26.368 26.368 26.191 0.177 RESID 15 (C): H 8.477 8.477 8.546 -0.069 RESID 16 (V): N 120.808 120.808 119.386 1.422 RESID 16 (V): HA 3.318 3.318 4.009 -0.691 RESID 16 (V): CA 67.598 67.598 65.885 1.713 RESID 16 (V): CB 31.383 31.383 31.593 -0.210 RESID 16 (V): H 8.477 8.477 8.100 0.377 RESID 17 (R): N 119.589 119.589 119.685 -0.096 RESID 17 (R): HA 3.936 3.936 4.182 -0.246 RESID 17 (R): CA 60.184 60.184 58.483 1.700 RESID 17 (R): CB 30.681 30.681 30.106 0.575 RESID 17 (R): H 7.963 7.963 8.113 -0.150 RESID 18 (Y): N 113.897 113.897 118.082 -4.185 RESID 18 (Y): HA 4.381 4.381 4.371 0.010 RESID 18 (Y): CA 61.111 61.111 59.936 1.175 RESID 18 (Y): CB 40.011 40.011 39.726 0.285 RESID 18 (Y): H 7.833 7.833 8.114 -0.281 RESID 19 (Y): N 115.270 115.270 115.993 -0.723 RESID 19 (Y): HA 4.745 4.745 4.674 0.071 RESID 19 (Y): CA 58.340 58.340 59.266 -0.926 RESID 19 (Y): CB 39.890 39.890 39.285 0.605 RESID 19 (Y): H 8.936 8.936 7.687 1.249 RESID 20 (G): N 108.099 108.099 105.290 2.809 RESID 20 (G): CA 45.800 45.800 45.189 0.611 RESID 20 (G): H 7.921 7.921 8.429 -0.508 RESID 21 (R): N 115.116 115.116 118.018 -2.902 RESID 21 (R): HA 4.733 4.733 4.636 0.097 RESID 21 (R): CA 54.720 54.720 54.665 0.055 RESID 21 (R): CB 31.265 31.265 31.431 -0.167 RESID 21 (R): H 7.495 7.495 7.753 -0.258 RESID 22 (T): N 106.239 106.239 109.872 -3.633 RESID 22 (T): HA 4.320 4.320 4.374 -0.054 RESID 22 (T): CA 62.284 62.284 61.849 0.435 RESID 22 (T): CB 69.292 69.292 69.603 -0.311 RESID 22 (T): H 8.162 8.162 8.274 -0.112 RESID 23 (E): N 126.964 126.964 122.724 4.240 RESID 23 (E): HA 4.165 4.165 4.079 0.086 RESID 23 (E): CA 58.752 58.752 56.995 1.756 RESID 23 (E): CB 28.980 28.980 28.719 0.261 RESID 23 (E): H 8.543 8.543 8.192 0.351 RESID 24 (G): N 115.618 115.618 113.972 1.646 RESID 24 (G): CA 46.015 46.015 45.740 0.275 RESID 24 (G): H 9.112 9.112 8.493 0.619 RESID 25 (V): N 118.084 118.084 120.580 -2.496 RESID 25 (V): HA 4.004 4.004 3.977 0.027 RESID 25 (V): CA 63.479 63.479 64.097 -0.618 RESID 25 (V): CB 33.883 33.883 32.476 1.407 RESID 25 (V): H 7.860 7.860 7.413 0.447 RESID 26 (V): N 121.094 121.094 117.776 3.318 RESID 26 (V): HA 3.757 3.757 3.672 0.085 RESID 26 (V): CA 66.861 66.861 65.770 1.091 RESID 26 (V): CB 31.890 31.890 30.846 1.044 RESID 26 (V): H 8.101 8.101 8.157 -0.056 RESID 27 (E): N 119.186 119.186 119.153 0.033 RESID 27 (E): HA 3.982 3.982 4.063 -0.081 RESID 27 (E): CA 60.660 60.660 59.505 1.155 RESID 27 (E): CB 28.456 28.456 29.126 -0.670 RESID 27 (E): H 8.910 8.910 8.762 0.148 RESID 28 (T): N 117.846 117.846 116.841 1.005 RESID 28 (T): HA 3.980 3.980 3.968 0.012 RESID 28 (T): CA 66.119 66.119 66.120 -0.001 RESID 28 (T): CB 68.459 68.459 68.685 -0.226 RESID 28 (T): H 7.502 7.502 7.664 -0.162 RESID 29 (V): N 123.919 123.919 121.856 2.063 RESID 29 (V): HA 3.427 3.427 3.710 -0.283 RESID 29 (V): CA 67.399 67.399 66.399 1.000 RESID 29 (V): CB 31.565 31.565 31.233 0.332 RESID 29 (V): H 8.025 8.025 7.570 0.455 RESID 30 (L): N 122.820 122.820 119.948 2.872 RESID 30 (L): HA 3.975 3.975 3.969 0.006 RESID 30 (L): CA 58.952 58.952 57.773 1.179 RESID 30 (L): CB 41.460 41.460 41.517 -0.057 RESID 30 (L): H 8.971 8.971 8.046 0.925 RESID 31 (A): N 120.021 120.021 119.737 0.284 RESID 31 (A): HA 4.098 4.098 4.050 0.048 RESID 31 (A): CA 54.571 54.571 54.303 0.268 RESID 31 (A): CB 17.915 17.915 18.166 -0.251 RESID 31 (A): H 7.652 7.652 7.417 0.235 RESID 32 (A): N 117.285 117.285 120.657 -3.372 RESID 32 (A): HA 4.394 4.394 4.092 0.302 RESID 32 (A): CA 52.024 52.024 53.285 -1.261 RESID 32 (A): CB 19.367 19.367 19.632 -0.265 RESID 32 (A): H 7.278 7.278 7.629 -0.351 RESID 33 (N): N 116.716 116.716 116.832 -0.116 RESID 33 (N): HA 5.186 5.186 5.207 -0.021 RESID 33 (N): CA 51.229 51.229 50.529 0.700 RESID 33 (N): CB 42.413 42.413 40.465 1.948 RESID 33 (N): H 7.536 7.536 7.958 -0.422 RESID 34 (P): HA 4.487 4.487 4.531 -0.044 RESID 34 (P): CA 64.760 64.760 63.889 0.872 RESID 34 (P): CB 31.414 31.414 31.969 -0.555 RESID 35 (G): N 110.626 110.626 111.567 -0.941 RESID 35 (G): CA 45.640 45.640 45.130 0.510 RESID 35 (G): H 8.911 8.911 8.698 0.213 RESID 36 (L): N 121.614 121.614 122.447 -0.833 RESID 36 (L): HA 4.247 4.247 4.328 -0.081 RESID 36 (L): CA 56.724 56.724 56.499 0.225 RESID 36 (L): CB 41.981 41.981 41.741 0.240 RESID 36 (L): H 7.974 7.974 7.460 0.514 RESID 37 (A): N 120.690 120.690 120.650 0.040 RESID 37 (A): HA 4.143 4.143 4.026 0.117 RESID 37 (A): CA 54.442 54.442 54.414 0.028 RESID 37 (A): CB 18.998 18.998 18.463 0.535 RESID 37 (A): H 8.215 8.215 8.570 -0.355 RESID 38 (E): N 115.505 115.505 115.987 -0.482 RESID 38 (E): HA 4.291 4.291 4.225 0.066 RESID 38 (E): CA 56.988 56.988 56.787 0.201 RESID 38 (E): CB 29.839 29.839 29.578 0.261 RESID 38 (E): H 7.982 7.982 7.628 0.354 RESID 39 (L): N 119.888 119.888 121.137 -1.249 RESID 39 (L): HA 4.269 4.269 4.031 0.238 RESID 39 (L): CA 55.940 55.940 56.637 -0.697 RESID 39 (L): CB 42.308 42.308 42.385 -0.077 RESID 39 (L): H 7.760 7.760 7.744 0.016 RESID 40 (G): N 105.788 105.788 103.939 1.849 RESID 40 (G): CA 44.450 44.450 44.303 0.147 RESID 40 (G): H 7.863 7.863 7.671 0.192 RESID 41 (A): N 120.963 120.963 123.025 -2.062 RESID 41 (A): HA 4.181 4.181 4.353 -0.172 RESID 41 (A): CA 54.089 54.089 53.219 0.869 RESID 41 (A): CB 19.421 19.421 19.069 0.352 RESID 41 (A): H 7.956 7.956 8.258 -0.302 RESID 42 (V): N 116.969 116.969 119.572 -2.603 RESID 42 (V): HA 4.206 4.206 4.090 0.116 RESID 42 (V): CA 61.658 61.658 61.791 -0.133 RESID 42 (V): CB 32.330 32.330 32.797 -0.467 RESID 42 (V): H 7.848 7.848 7.755 0.093 RESID 43 (L): N 129.206 129.206 127.555 1.651 RESID 43 (L): HA 4.471 4.471 4.537 -0.066 RESID 43 (L): CA 52.410 52.410 52.910 -0.500 RESID 43 (L): CB 42.204 42.204 41.540 0.664 RESID 43 (L): H 8.764 8.764 8.254 0.510 RESID 44 (P): HA 4.430 4.430 4.514 -0.084 RESID 44 (P): CA 62.426 62.426 62.492 -0.067 RESID 44 (P): CB 31.857 31.857 32.329 -0.472 RESID 45 (H): N 126.707 126.707 118.987 7.720 RESID 45 (H): HA 4.017 4.017 4.430 -0.413 RESID 45 (H): CA 57.747 57.747 56.331 1.416 RESID 45 (H): CB 31.007 31.007 27.980 3.027 RESID 45 (H): H 8.880 8.880 8.573 0.307 RESID 46 (G): N 115.148 115.148 113.604 1.544 RESID 46 (G): CA 45.091 45.091 44.942 0.149 RESID 46 (G): H 9.143 9.143 9.004 0.139 RESID 47 (T): N 117.455 117.455 119.096 -1.641 RESID 47 (T): HA 3.919 3.919 4.260 -0.341 RESID 47 (T): CA 65.329 65.329 64.111 1.218 RESID 47 (T): CB 70.171 70.171 69.512 0.659 RESID 47 (T): H 7.680 7.680 7.892 -0.212 RESID 48 (A): N 131.425 131.425 131.398 0.027 RESID 48 (A): HA 4.468 4.468 4.568 -0.100 RESID 48 (A): CA 52.054 52.054 51.425 0.629 RESID 48 (A): CB 19.536 19.536 18.936 0.600 RESID 48 (A): H 8.777 8.777 8.634 0.143 RESID 49 (V): N 122.720 122.720 124.673 -1.953 RESID 49 (V): HA 3.958 3.958 4.255 -0.297 RESID 49 (V): CA 61.422 61.422 61.282 0.140 RESID 49 (V): CB 34.974 34.974 35.154 -0.180 RESID 49 (V): H 8.564 8.564 7.831 0.733 RESID 50 (E): N 129.105 129.105 126.129 2.976 RESID 50 (E): HA 4.328 4.328 4.459 -0.131 RESID 50 (E): CA 55.869 55.869 55.362 0.507 RESID 50 (E): CB 29.777 29.777 31.391 -1.614 RESID 50 (E): H 9.632 9.632 8.570 1.062 RESID 51 (L): N 126.085 126.085 125.769 0.316 RESID 51 (L): HA 4.944 4.944 4.720 0.224 RESID 51 (L): CA 50.984 50.984 51.604 -0.620 RESID 51 (L): CB 40.919 40.919 41.270 -0.352 RESID 51 (L): H 8.474 8.474 8.426 0.048 RESID 52 (P): HA 4.492 4.492 4.507 -0.015 RESID 52 (P): CA 62.130 62.130 63.127 -0.997 RESID 52 (P): CB 32.587 32.587 32.206 0.381 RESID 53 (D): N 120.950 120.950 117.503 3.447 RESID 53 (D): HA 4.675 4.675 4.383 0.292 RESID 53 (D): CA 55.120 55.120 55.547 -0.427 RESID 53 (D): CB 40.490 40.490 40.214 0.276 RESID 53 (D): H 8.737 8.737 8.633 0.104 RESID 54 (V): N 121.459 121.459 118.923 2.536 RESID 54 (V): HA 4.197 4.197 4.316 -0.119 RESID 54 (V): CA 62.030 62.030 61.514 0.516 RESID 54 (V): CB 33.327 33.327 32.791 0.536 RESID 54 (V): H 8.161 8.161 7.888 0.273 RESID 55 (Q): N 124.703 124.703 122.923 1.780 RESID 55 (Q): HA 4.431 4.431 4.597 -0.166 RESID 55 (Q): CA 56.109 56.109 54.589 1.520 RESID 55 (Q): CB 29.484 29.484 29.696 -0.212 RESID 55 (Q): H 8.623 8.623 8.358 0.265 RESID 56 (T): HA 4.332 4.332 4.072 0.260 RESID 56 (T): CA 61.688 61.688 63.164 -1.476 RESID 56 (T): CB 69.969 69.969 69.304 0.665 RESID 57 (A): N 127.534 127.534 128.226 -0.692 RESID 57 (A): HA 4.653 4.653 4.780 -0.127 RESID 57 (A): CA 50.572 50.572 50.126 0.446 RESID 57 (A): CB 18.397 18.397 20.173 -1.776 RESID 57 (A): H 8.277 8.277 8.353 -0.076 RESID 58 (P): HA 4.484 4.484 4.548 -0.064 RESID 58 (P): CA 62.410 62.410 62.263 0.147 RESID 58 (P): CB 32.030 32.030 32.247 -0.217 RESID 59 (V): N 120.618 120.618 119.090 1.528 RESID 59 (V): HA 4.067 4.067 3.826 0.241 RESID 59 (V): CA 62.396 62.396 63.771 -1.375 RESID 59 (V): CB 32.832 32.832 31.548 1.284 RESID 59 (V): H 8.219 8.219 8.330 -0.111 RESID 60 (A): N 127.858 127.858 129.854 -1.996 RESID 60 (A): HA 4.322 4.322 4.484 -0.162 RESID 60 (A): CA 52.641 52.641 51.585 1.056 RESID 60 (A): CB 19.368 19.368 19.754 -0.386 RESID 60 (A): H 8.399 8.399 7.846 0.553 RESID 61 (E): N 120.215 120.215 119.708 0.507 RESID 61 (E): HA 4.305 4.305 4.301 0.004 RESID 61 (E): CA 56.778 56.778 57.377 -0.599 RESID 61 (E): CB 30.357 30.357 30.360 -0.003 RESID 61 (E): H 8.405 8.405 8.485 -0.080 RESID 62 (T): N 115.392 115.392 114.485 0.907 RESID 62 (T): HA 4.327 4.327 4.600 -0.273 RESID 62 (T): CA 61.984 61.984 61.175 0.809 RESID 62 (T): CB 69.856 69.856 69.596 0.261 RESID 62 (T): H 8.166 8.166 7.880 0.286 RESID 63 (V): N 122.511 122.511 125.579 -3.068 RESID 63 (V): HA 4.047 4.047 4.344 -0.297 RESID 63 (V): CA 62.272 62.272 62.741 -0.469 RESID 63 (V): CB 32.853 32.853 33.135 -0.282 RESID 63 (V): H 8.099 8.099 8.339 -0.240 RESID 64 (N): N 122.642 122.642 121.417 1.225 RESID 64 (N): HA 4.623 4.623 4.645 -0.022 RESID 64 (N): CA 52.901 52.901 52.998 -0.097 RESID 64 (N): CB 38.541 38.541 36.487 2.054 RESID 64 (N): H 8.471 8.471 8.386 0.085 RESID 65 (L): N 123.365 123.365 120.468 2.897 RESID 65 (L): HA 4.164 4.164 4.203 -0.039 RESID 65 (L): CA 56.164 56.164 54.107 2.057 RESID 65 (L): CB 41.989 41.989 45.613 -3.624 RESID 65 (L): H 8.226 8.226 7.889 0.337 RESID 66 (W): N 119.270 119.270 122.823 -3.553 RESID 66 (W): HA 4.644 4.644 4.469 0.175 RESID 66 (W): CA 57.818 57.818 57.477 0.341 RESID 66 (W): CB 29.145 29.145 29.270 -0.124 RESID 66 (W): H 7.886 7.886 8.112 -0.226 RESID 67 (E): N 121.087 121.087 126.613 -5.526 RESID 67 (E): HA 4.224 4.224 4.692 -0.468 RESID 67 (E): CA 56.983 56.983 55.868 1.115 RESID 67 (E): CB 30.211 30.211 30.809 -0.598 RESID 67 (E): H 7.982 7.982 8.633 -0.651 RESID 68 (V): N 119.603 119.603 122.307 -2.704 RESID 68 (V): HA 3.987 3.987 4.346 -0.359 RESID 68 (V): CA 62.829 62.829 61.913 0.916 RESID 68 (V): CB 32.734 32.734 31.770 0.964 RESID 68 (V): H 7.836 7.836 8.448 -0.612 RESID 69 (E): N 122.754 122.754 123.583 -0.829 RESID 69 (E): HA 4.183 4.183 4.478 -0.295 RESID 69 (E): CA 56.886 56.886 56.417 0.469 RESID 69 (E): CB 30.236 30.236 29.019 1.217 RESID 69 (E): H 8.287 8.287 7.734 0.553 RESID 70 (H): N 119.727 119.727 120.966 -1.239 RESID 70 (H): H 8.145 8.145 8.664 -0.519 N HA C CA CB H RESID 3 (T): 2.954 0.225 ----- -1.275 0.126 0.249 RESID 4 (F): -4.785 0.208 ----- 0.028 3.042 -0.351 RESID 5 (A): -2.109 -0.090 ----- 0.632 -0.351 -0.068 RESID 6 (L): 6.216 -0.139 ----- 0.081 -3.306 1.387 RESID 7 (Q): -1.980 0.051 ----- -0.283 -0.893 0.082 RESID 8 (G): 2.506 ----- ----- -0.418 ----- 0.813 RESID 9 (D): 2.710 -0.245 ----- 2.100 0.493 -0.478 RESID 10 (T): -4.832 0.620 ----- -2.732 2.187 -0.539 RESID 11 (L): 2.711 0.127 ----- -1.356 -0.114 0.916 RESID 12 (D): -0.116 -0.149 ----- 0.512 -0.085 0.548 RESID 13 (A): 0.512 -0.307 ----- 1.177 -1.143 0.209 RESID 14 (I): 0.615 -0.011 ----- 0.160 0.721 -0.548 RESID 15 (C): 1.376 0.084 ----- 1.263 0.177 -0.069 RESID 16 (V): 1.422 -0.691 ----- 1.713 -0.210 0.377 RESID 17 (R): -0.096 -0.246 ----- 1.700 0.575 -0.150 RESID 18 (Y): -4.185 0.010 ----- 1.175 0.285 -0.281 RESID 19 (Y): -0.723 0.071 ----- -0.926 0.605 1.249 RESID 20 (G): 2.809 ----- ----- 0.611 ----- -0.508 RESID 21 (R): -2.902 0.097 ----- 0.055 -0.167 -0.258 RESID 22 (T): -3.633 -0.054 ----- 0.435 -0.311 -0.112 RESID 23 (E): 4.240 0.086 ----- 1.756 0.261 0.351 RESID 24 (G): 1.646 ----- ----- 0.275 ----- 0.619 RESID 25 (V): -2.496 0.027 ----- -0.618 1.407 0.447 RESID 26 (V): 3.318 0.085 ----- 1.091 1.044 -0.056 RESID 27 (E): 0.033 -0.081 ----- 1.155 -0.670 0.148 RESID 28 (T): 1.005 0.012 ----- -0.001 -0.226 -0.162 RESID 29 (V): 2.063 -0.283 ----- 1.000 0.332 0.455 RESID 30 (L): 2.872 0.006 ----- 1.179 -0.057 0.925 RESID 31 (A): 0.284 0.048 ----- 0.268 -0.251 0.235 RESID 32 (A): -3.372 0.302 ----- -1.261 -0.265 -0.351 RESID 33 (N): -0.116 -0.021 ----- 0.700 1.948 -0.422 RESID 34 (P): ----- -0.044 ----- 0.872 -0.555 ----- RESID 35 (G): -0.941 ----- ----- 0.510 ----- 0.213 RESID 36 (L): -0.833 -0.081 ----- 0.225 0.240 0.514 RESID 37 (A): 0.040 0.117 ----- 0.028 0.535 -0.355 RESID 38 (E): -0.482 0.066 ----- 0.201 0.261 0.354 RESID 39 (L): -1.249 0.238 ----- -0.697 -0.077 0.016 RESID 40 (G): 1.849 ----- ----- 0.147 ----- 0.192 RESID 41 (A): -2.062 -0.172 ----- 0.869 0.352 -0.302 RESID 42 (V): -2.603 0.116 ----- -0.133 -0.467 0.093 RESID 43 (L): 1.651 -0.066 ----- -0.500 0.664 0.510 RESID 44 (P): ----- -0.084 ----- -0.067 -0.472 ----- RESID 45 (H): 7.720 -0.413 ----- 1.416 3.027 0.307 RESID 46 (G): 1.544 ----- ----- 0.149 ----- 0.139 RESID 47 (T): -1.641 -0.341 ----- 1.218 0.659 -0.212 RESID 48 (A): 0.027 -0.100 ----- 0.629 0.600 0.143 RESID 49 (V): -1.953 -0.297 ----- 0.140 -0.180 0.733 RESID 50 (E): 2.976 -0.131 ----- 0.507 -1.614 1.062 RESID 51 (L): 0.316 0.224 ----- -0.620 -0.352 0.048 RESID 52 (P): ----- -0.015 ----- -0.997 0.381 ----- RESID 53 (D): 3.447 0.292 ----- -0.427 0.276 0.104 RESID 54 (V): 2.536 -0.119 ----- 0.516 0.536 0.273 RESID 55 (Q): 1.780 -0.166 ----- 1.520 -0.212 0.265 RESID 56 (T): ----- 0.260 ----- -1.476 0.665 ----- RESID 57 (A): -0.692 -0.127 ----- 0.446 -1.776 -0.076 RESID 58 (P): ----- -0.064 ----- 0.147 -0.217 ----- RESID 59 (V): 1.528 0.241 ----- -1.375 1.284 -0.111 RESID 60 (A): -1.996 -0.162 ----- 1.056 -0.386 0.553 RESID 61 (E): 0.507 0.004 ----- -0.599 -0.003 -0.080 RESID 62 (T): 0.907 -0.273 ----- 0.809 0.261 0.286 RESID 63 (V): -3.068 -0.297 ----- -0.469 -0.282 -0.240 RESID 64 (N): 1.225 -0.022 ----- -0.097 2.054 0.085 RESID 65 (L): 2.897 -0.039 ----- 2.057 -3.624 0.337 RESID 66 (W): -3.553 0.175 ----- 0.341 -0.124 -0.226 RESID 67 (E): -5.526 -0.468 ----- 1.115 -0.598 -0.651 RESID 68 (V): -2.704 -0.359 ----- 0.916 0.964 -0.612 RESID 69 (E): -0.829 -0.295 ----- 0.469 1.217 0.553 RESID 70 (H): -1.239 ----- ----- ----- ----- -0.519 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 64 Average Difference: -0.209 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 62 Average Difference: 0.040 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 68 Average Difference: -0.273 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 62 Average Difference: -0.144 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 64 Average Difference: -0.142 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 122.980 2.122 RESID 2 (K): HA 4.790 4.790 5.387 -0.597 RESID 2 (K): CA 55.349 55.349 54.513 0.836 RESID 2 (K): CB 34.348 34.348 36.203 -1.855 RESID 2 (K): H 8.576 8.576 8.050 0.526 RESID 3 (T): N 118.344 118.344 114.376 3.968 RESID 3 (T): HA 4.431 4.431 4.304 0.127 RESID 3 (T): CA 58.999 58.999 60.194 -1.194 RESID 3 (T): CB 70.310 70.310 70.334 -0.024 RESID 3 (T): H 8.411 8.411 8.591 -0.180 RESID 4 (F): N 119.203 119.203 123.241 -4.038 RESID 4 (F): HA 5.265 5.265 4.738 0.527 RESID 4 (F): CA 55.599 55.599 57.240 -1.641 RESID 4 (F): CB 41.521 41.521 39.233 2.288 RESID 4 (F): H 7.738 7.738 8.206 -0.468 RESID 5 (A): N 125.356 125.356 127.282 -1.926 RESID 5 (A): HA 4.324 4.324 4.522 -0.198 RESID 5 (A): CA 52.714 52.714 51.759 0.955 RESID 5 (A): CB 19.937 19.937 20.671 -0.734 RESID 5 (A): H 9.071 9.071 9.019 0.052 RESID 6 (L): N 126.309 126.309 119.473 6.836 RESID 6 (L): HA 4.508 4.508 4.857 -0.349 RESID 6 (L): CA 53.397 53.397 52.880 0.517 RESID 6 (L): CB 42.307 42.307 46.184 -3.877 RESID 6 (L): H 9.657 9.657 8.088 1.569 RESID 7 (Q): N 119.930 119.930 121.843 -1.913 RESID 7 (Q): HA 4.177 4.177 4.157 0.020 RESID 7 (Q): CA 57.510 57.510 57.274 0.236 RESID 7 (Q): CB 27.938 27.938 28.319 -0.381 RESID 7 (Q): H 8.647 8.647 8.772 -0.125 RESID 8 (G): N 117.081 117.081 113.533 3.548 RESID 8 (G): CA 45.345 45.345 45.774 -0.429 RESID 8 (G): H 9.812 9.812 9.009 0.803 RESID 9 (D): N 121.569 121.569 118.948 2.621 RESID 9 (D): HA 4.659 4.659 4.942 -0.283 RESID 9 (D): CA 55.639 55.639 53.329 2.310 RESID 9 (D): CB 42.127 42.127 41.888 0.239 RESID 9 (D): H 8.085 8.085 8.374 -0.289 RESID 10 (T): N 106.071 106.071 111.770 -5.699 RESID 10 (T): HA 4.984 4.984 4.315 0.669 RESID 10 (T): CA 58.309 58.309 61.120 -2.811 RESID 10 (T): CB 72.680 72.680 70.070 2.610 RESID 10 (T): H 6.920 6.920 7.484 -0.564 RESID 11 (L): N 122.591 122.591 120.403 2.188 RESID 11 (L): HA 4.131 4.131 3.945 0.186 RESID 11 (L): CA 58.327 58.327 58.292 0.035 RESID 11 (L): CB 41.422 41.422 41.347 0.075 RESID 11 (L): H 9.621 9.621 8.508 1.113 RESID 12 (D): N 118.388 118.388 119.498 -1.110 RESID 12 (D): HA 4.141 4.141 4.333 -0.192 RESID 12 (D): CA 57.809 57.809 57.485 0.324 RESID 12 (D): CB 40.466 40.466 40.951 -0.485 RESID 12 (D): H 8.561 8.561 7.957 0.604 RESID 13 (A): N 121.142 121.142 121.704 -0.562 RESID 13 (A): HA 4.021 4.021 4.305 -0.284 RESID 13 (A): CA 55.237 55.237 54.233 1.004 RESID 13 (A): CB 18.509 18.509 19.592 -1.083 RESID 13 (A): H 7.870 7.870 7.657 0.213 RESID 14 (I): N 119.983 119.983 119.519 0.464 RESID 14 (I): HA 3.620 3.620 3.616 0.004 RESID 14 (I): CA 66.066 66.066 66.024 0.042 RESID 14 (I): CB 38.623 38.623 37.910 0.713 RESID 14 (I): H 8.043 8.043 8.500 -0.457 RESID 15 (C): N 117.727 117.727 116.421 1.306 RESID 15 (C): HA 4.477 4.477 4.293 0.184 RESID 15 (C): CA 65.421 65.421 64.090 1.331 RESID 15 (C): CB 26.368 26.368 27.500 -1.133 RESID 15 (C): H 8.477 8.477 8.605 -0.128 RESID 16 (V): N 120.808 120.808 119.603 1.205 RESID 16 (V): HA 3.318 3.318 3.994 -0.676 RESID 16 (V): CA 67.598 67.598 65.697 1.901 RESID 16 (V): CB 31.383 31.383 31.710 -0.327 RESID 16 (V): H 8.477 8.477 8.042 0.435 RESID 17 (R): N 119.589 119.589 119.516 0.073 RESID 17 (R): HA 3.936 3.936 4.203 -0.267 RESID 17 (R): CA 60.184 60.184 58.657 1.527 RESID 17 (R): CB 30.681 30.681 30.127 0.554 RESID 17 (R): H 7.963 7.963 8.265 -0.302 RESID 18 (Y): N 113.897 113.897 117.295 -3.398 RESID 18 (Y): HA 4.381 4.381 4.304 0.077 RESID 18 (Y): CA 61.111 61.111 60.362 0.749 RESID 18 (Y): CB 40.011 40.011 39.761 0.250 RESID 18 (Y): H 7.833 7.833 8.101 -0.268 RESID 19 (Y): N 115.270 115.270 113.962 1.308 RESID 19 (Y): HA 4.745 4.745 4.588 0.157 RESID 19 (Y): CA 58.340 58.340 58.449 -0.109 RESID 19 (Y): CB 39.890 39.890 39.711 0.179 RESID 19 (Y): H 8.936 8.936 7.649 1.287 RESID 20 (G): N 108.099 108.099 106.305 1.794 RESID 20 (G): CA 45.800 45.800 45.128 0.672 RESID 20 (G): H 7.921 7.921 8.554 -0.633 RESID 21 (R): N 115.116 115.116 117.285 -2.169 RESID 21 (R): HA 4.733 4.733 4.616 0.117 RESID 21 (R): CA 54.720 54.720 54.702 0.018 RESID 21 (R): CB 31.265 31.265 31.475 -0.210 RESID 21 (R): H 7.495 7.495 7.859 -0.364 RESID 22 (T): N 106.239 106.239 109.043 -2.804 RESID 22 (T): HA 4.320 4.320 4.419 -0.099 RESID 22 (T): CA 62.284 62.284 62.036 0.248 RESID 22 (T): CB 69.292 69.292 69.812 -0.520 RESID 22 (T): H 8.162 8.162 8.309 -0.147 RESID 23 (E): N 126.964 126.964 122.591 4.373 RESID 23 (E): HA 4.165 4.165 4.111 0.054 RESID 23 (E): CA 58.752 58.752 56.781 1.971 RESID 23 (E): CB 28.980 28.980 28.982 -0.002 RESID 23 (E): H 8.543 8.543 8.169 0.374 RESID 24 (G): N 115.618 115.618 113.637 1.981 RESID 24 (G): CA 46.015 46.015 45.828 0.187 RESID 24 (G): H 9.112 9.112 8.434 0.678 RESID 25 (V): N 118.084 118.084 120.340 -2.256 RESID 25 (V): HA 4.004 4.004 3.986 0.018 RESID 25 (V): CA 63.479 63.479 64.501 -1.022 RESID 25 (V): CB 33.883 33.883 32.788 1.095 RESID 25 (V): H 7.860 7.860 7.225 0.635 RESID 26 (V): N 121.094 121.094 117.828 3.266 RESID 26 (V): HA 3.757 3.757 3.723 0.034 RESID 26 (V): CA 66.861 66.861 65.429 1.432 RESID 26 (V): CB 31.890 31.890 31.161 0.729 RESID 26 (V): H 8.101 8.101 7.867 0.234 RESID 27 (E): N 119.186 119.186 118.907 0.279 RESID 27 (E): HA 3.982 3.982 4.126 -0.144 RESID 27 (E): CA 60.660 60.660 58.865 1.795 RESID 27 (E): CB 28.456 28.456 29.086 -0.630 RESID 27 (E): H 8.910 8.910 8.630 0.280 RESID 28 (T): N 117.846 117.846 117.378 0.468 RESID 28 (T): HA 3.980 3.980 4.019 -0.039 RESID 28 (T): CA 66.119 66.119 66.315 -0.196 RESID 28 (T): CB 68.459 68.459 68.685 -0.226 RESID 28 (T): H 7.502 7.502 7.571 -0.069 RESID 29 (V): N 123.919 123.919 121.192 2.727 RESID 29 (V): HA 3.427 3.427 3.677 -0.250 RESID 29 (V): CA 67.399 67.399 66.306 1.093 RESID 29 (V): CB 31.565 31.565 30.697 0.868 RESID 29 (V): H 8.025 8.025 7.697 0.328 RESID 30 (L): N 122.820 122.820 118.803 4.017 RESID 30 (L): HA 3.975 3.975 4.078 -0.103 RESID 30 (L): CA 58.952 58.952 57.226 1.726 RESID 30 (L): CB 41.460 41.460 41.427 0.033 RESID 30 (L): H 8.971 8.971 7.447 1.524 RESID 31 (A): N 120.021 120.021 120.393 -0.372 RESID 31 (A): HA 4.098 4.098 4.193 -0.095 RESID 31 (A): CA 54.571 54.571 54.285 0.286 RESID 31 (A): CB 17.915 17.915 18.564 -0.649 RESID 31 (A): H 7.652 7.652 7.855 -0.203 RESID 32 (A): N 117.285 117.285 120.495 -3.210 RESID 32 (A): HA 4.394 4.394 4.228 0.166 RESID 32 (A): CA 52.024 52.024 53.038 -1.014 RESID 32 (A): CB 19.367 19.367 19.994 -0.627 RESID 32 (A): H 7.278 7.278 7.673 -0.395 RESID 33 (N): N 116.716 116.716 117.584 -0.868 RESID 33 (N): HA 5.186 5.186 5.124 0.062 RESID 33 (N): CA 51.229 51.229 50.729 0.500 RESID 33 (N): CB 42.413 42.413 40.032 2.381 RESID 33 (N): H 7.536 7.536 8.227 -0.691 RESID 34 (P): HA 4.487 4.487 4.535 -0.048 RESID 34 (P): CA 64.760 64.760 63.695 1.065 RESID 34 (P): CB 31.414 31.414 32.124 -0.711 RESID 35 (G): N 110.626 110.626 109.062 1.564 RESID 35 (G): CA 45.640 45.640 45.379 0.261 RESID 35 (G): H 8.911 8.911 8.655 0.256 RESID 36 (L): N 121.614 121.614 121.350 0.264 RESID 36 (L): HA 4.247 4.247 4.314 -0.067 RESID 36 (L): CA 56.724 56.724 56.786 -0.062 RESID 36 (L): CB 41.981 41.981 41.443 0.538 RESID 36 (L): H 7.974 7.974 7.557 0.417 RESID 37 (A): N 120.690 120.690 121.706 -1.016 RESID 37 (A): HA 4.143 4.143 4.089 0.054 RESID 37 (A): CA 54.442 54.442 54.470 -0.028 RESID 37 (A): CB 18.998 18.998 18.374 0.624 RESID 37 (A): H 8.215 8.215 8.552 -0.337 RESID 38 (E): N 115.505 115.505 116.088 -0.583 RESID 38 (E): HA 4.291 4.291 4.271 0.020 RESID 38 (E): CA 56.988 56.988 56.475 0.513 RESID 38 (E): CB 29.839 29.839 29.053 0.786 RESID 38 (E): H 7.982 7.982 8.303 -0.321 RESID 39 (L): N 119.888 119.888 121.843 -1.955 RESID 39 (L): HA 4.269 4.269 4.069 0.200 RESID 39 (L): CA 55.940 55.940 56.756 -0.816 RESID 39 (L): CB 42.308 42.308 41.866 0.442 RESID 39 (L): H 7.760 7.760 7.627 0.133 RESID 40 (G): N 105.788 105.788 104.767 1.021 RESID 40 (G): CA 44.450 44.450 44.405 0.045 RESID 40 (G): H 7.863 7.863 7.709 0.154 RESID 41 (A): N 120.963 120.963 121.587 -0.624 RESID 41 (A): HA 4.181 4.181 4.352 -0.171 RESID 41 (A): CA 54.089 54.089 53.516 0.573 RESID 41 (A): CB 19.421 19.421 19.195 0.226 RESID 41 (A): H 7.956 7.956 8.124 -0.168 RESID 42 (V): N 116.969 116.969 119.263 -2.294 RESID 42 (V): HA 4.206 4.206 4.209 -0.003 RESID 42 (V): CA 61.658 61.658 61.289 0.369 RESID 42 (V): CB 32.330 32.330 34.029 -1.699 RESID 42 (V): H 7.848 7.848 7.561 0.287 RESID 43 (L): N 129.206 129.206 128.928 0.278 RESID 43 (L): HA 4.471 4.471 4.385 0.086 RESID 43 (L): CA 52.410 52.410 53.923 -1.513 RESID 43 (L): CB 42.204 42.204 41.041 1.163 RESID 43 (L): H 8.764 8.764 8.405 0.359 RESID 44 (P): HA 4.430 4.430 4.241 0.189 RESID 44 (P): CA 62.426 62.426 62.671 -0.245 RESID 44 (P): CB 31.857 31.857 32.552 -0.695 RESID 45 (H): N 126.707 126.707 113.918 12.789 RESID 45 (H): HA 4.017 4.017 5.143 -1.126 RESID 45 (H): CA 57.747 57.747 54.425 3.322 RESID 45 (H): CB 31.007 31.007 29.047 1.960 RESID 45 (H): H 8.880 8.880 7.899 0.981 RESID 46 (G): N 115.148 115.148 111.970 3.178 RESID 46 (G): CA 45.091 45.091 45.779 -0.688 RESID 46 (G): H 9.143 9.143 8.548 0.595 RESID 47 (T): N 117.455 117.455 119.837 -2.382 RESID 47 (T): HA 3.919 3.919 4.366 -0.447 RESID 47 (T): CA 65.329 65.329 62.916 2.413 RESID 47 (T): CB 70.171 70.171 69.550 0.621 RESID 47 (T): H 7.680 7.680 8.025 -0.345 RESID 48 (A): N 131.425 131.425 130.380 1.045 RESID 48 (A): HA 4.468 4.468 4.620 -0.152 RESID 48 (A): CA 52.054 52.054 52.473 -0.419 RESID 48 (A): CB 19.536 19.536 19.691 -0.155 RESID 48 (A): H 8.777 8.777 8.638 0.139 RESID 49 (V): N 122.720 122.720 119.653 3.067 RESID 49 (V): HA 3.958 3.958 4.409 -0.451 RESID 49 (V): CA 61.422 61.422 61.204 0.218 RESID 49 (V): CB 34.974 34.974 35.848 -0.874 RESID 49 (V): H 8.564 8.564 7.850 0.714 RESID 50 (E): N 129.105 129.105 127.673 1.432 RESID 50 (E): HA 4.328 4.328 4.262 0.066 RESID 50 (E): CA 55.869 55.869 55.916 -0.047 RESID 50 (E): CB 29.777 29.777 30.774 -0.997 RESID 50 (E): H 9.632 9.632 8.707 0.925 RESID 51 (L): N 126.085 126.085 126.583 -0.498 RESID 51 (L): HA 4.944 4.944 4.789 0.155 RESID 51 (L): CA 50.984 50.984 50.495 0.489 RESID 51 (L): CB 40.919 40.919 40.968 -0.049 RESID 51 (L): H 8.474 8.474 8.227 0.247 RESID 52 (P): HA 4.492 4.492 4.620 -0.128 RESID 52 (P): CA 62.130 62.130 62.590 -0.460 RESID 52 (P): CB 32.587 32.587 32.370 0.217 RESID 53 (D): N 120.950 120.950 118.949 2.001 RESID 53 (D): HA 4.675 4.675 4.405 0.270 RESID 53 (D): CA 55.120 55.120 55.338 -0.218 RESID 53 (D): CB 40.490 40.490 40.440 0.050 RESID 53 (D): H 8.737 8.737 8.689 0.048 RESID 54 (V): N 121.459 121.459 117.544 3.915 RESID 54 (V): HA 4.197 4.197 4.458 -0.261 RESID 54 (V): CA 62.030 62.030 61.547 0.483 RESID 54 (V): CB 33.327 33.327 34.651 -1.324 RESID 54 (V): H 8.161 8.161 7.966 0.195 RESID 55 (Q): N 124.703 124.703 124.921 -0.218 RESID 55 (Q): HA 4.431 4.431 4.646 -0.215 RESID 55 (Q): CA 56.109 56.109 55.137 0.972 RESID 55 (Q): CB 29.484 29.484 29.881 -0.397 RESID 55 (Q): H 8.623 8.623 8.221 0.402 RESID 56 (T): HA 4.332 4.332 4.043 0.289 RESID 56 (T): CA 61.688 61.688 62.727 -1.040 RESID 56 (T): CB 69.969 69.969 66.987 2.982 RESID 57 (A): N 127.534 127.534 124.274 3.260 RESID 57 (A): HA 4.653 4.653 4.636 0.017 RESID 57 (A): CA 50.572 50.572 50.185 0.386 RESID 57 (A): CB 18.397 18.397 20.506 -2.110 RESID 57 (A): H 8.277 8.277 7.883 0.394 RESID 58 (P): HA 4.484 4.484 4.563 -0.079 RESID 58 (P): CA 62.410 62.410 62.561 -0.151 RESID 58 (P): CB 32.030 32.030 32.323 -0.293 RESID 59 (V): N 120.618 120.618 119.477 1.141 RESID 59 (V): HA 4.067 4.067 4.228 -0.161 RESID 59 (V): CA 62.396 62.396 61.750 0.646 RESID 59 (V): CB 32.832 32.832 33.855 -1.024 RESID 59 (V): H 8.219 8.219 8.135 0.084 RESID 60 (A): N 127.858 127.858 129.971 -2.113 RESID 60 (A): HA 4.322 4.322 4.481 -0.159 RESID 60 (A): CA 52.641 52.641 52.020 0.621 RESID 60 (A): CB 19.368 19.368 19.357 0.011 RESID 60 (A): H 8.399 8.399 8.381 0.018 RESID 61 (E): N 120.215 120.215 121.935 -1.720 RESID 61 (E): HA 4.305 4.305 4.338 -0.033 RESID 61 (E): CA 56.778 56.778 56.190 0.588 RESID 61 (E): CB 30.357 30.357 29.625 0.733 RESID 61 (E): H 8.405 8.405 8.754 -0.349 RESID 62 (T): N 115.392 115.392 112.950 2.442 RESID 62 (T): HA 4.327 4.327 4.560 -0.233 RESID 62 (T): CA 61.984 61.984 61.608 0.376 RESID 62 (T): CB 69.856 69.856 68.926 0.930 RESID 62 (T): H 8.166 8.166 7.696 0.470 RESID 63 (V): N 122.511 122.511 124.476 -1.965 RESID 63 (V): HA 4.047 4.047 4.217 -0.170 RESID 63 (V): CA 62.272 62.272 62.563 -0.291 RESID 63 (V): CB 32.853 32.853 34.732 -1.879 RESID 63 (V): H 8.099 8.099 8.228 -0.129 RESID 64 (N): N 122.642 122.642 124.804 -2.162 RESID 64 (N): HA 4.623 4.623 4.781 -0.158 RESID 64 (N): CA 52.901 52.901 53.051 -0.150 RESID 64 (N): CB 38.541 38.541 38.355 0.186 RESID 64 (N): H 8.471 8.471 8.581 -0.110 RESID 65 (L): N 123.365 123.365 120.592 2.773 RESID 65 (L): HA 4.164 4.164 4.216 -0.052 RESID 65 (L): CA 56.164 56.164 53.719 2.445 RESID 65 (L): CB 41.989 41.989 44.610 -2.621 RESID 65 (L): H 8.226 8.226 7.643 0.583 RESID 66 (W): N 119.270 119.270 122.569 -3.299 RESID 66 (W): HA 4.644 4.644 4.888 -0.244 RESID 66 (W): CA 57.818 57.818 56.471 1.347 RESID 66 (W): CB 29.145 29.145 29.303 -0.158 RESID 66 (W): H 7.886 7.886 8.311 -0.425 RESID 67 (E): N 121.087 121.087 122.075 -0.988 RESID 67 (E): HA 4.224 4.224 4.015 0.209 RESID 67 (E): CA 56.983 56.983 56.328 0.655 RESID 67 (E): CB 30.211 30.211 30.164 0.047 RESID 67 (E): H 7.982 7.982 8.813 -0.831 RESID 68 (V): N 119.603 119.603 119.332 0.271 RESID 68 (V): HA 3.987 3.987 4.177 -0.190 RESID 68 (V): CA 62.829 62.829 63.653 -0.824 RESID 68 (V): CB 32.734 32.734 32.705 0.029 RESID 68 (V): H 7.836 7.836 7.982 -0.146 RESID 69 (E): N 122.754 122.754 120.714 2.040 RESID 69 (E): HA 4.183 4.183 4.530 -0.347 RESID 69 (E): CA 56.886 56.886 56.043 0.843 RESID 69 (E): CB 30.236 30.236 29.020 1.216 RESID 69 (E): H 8.287 8.287 8.481 -0.194 RESID 70 (H): N 119.727 119.727 120.378 -0.651 RESID 70 (H): H 8.145 8.145 8.326 -0.181 N HA C CA CB H RESID 3 (T): 3.968 0.127 ----- -1.194 -0.024 -0.180 RESID 4 (F): -4.038 0.527 ----- -1.641 2.288 -0.468 RESID 5 (A): -1.926 -0.198 ----- 0.955 -0.734 0.052 RESID 6 (L): 6.836 -0.349 ----- 0.517 -3.877 1.569 RESID 7 (Q): -1.913 0.020 ----- 0.236 -0.381 -0.125 RESID 8 (G): 3.548 ----- ----- -0.429 ----- 0.803 RESID 9 (D): 2.621 -0.283 ----- 2.310 0.239 -0.289 RESID 10 (T): -5.699 0.669 ----- -2.811 2.610 -0.564 RESID 11 (L): 2.188 0.186 ----- 0.035 0.075 1.113 RESID 12 (D): -1.110 -0.192 ----- 0.324 -0.485 0.604 RESID 13 (A): -0.562 -0.284 ----- 1.004 -1.083 0.213 RESID 14 (I): 0.464 0.004 ----- 0.042 0.713 -0.457 RESID 15 (C): 1.306 0.184 ----- 1.331 -1.133 -0.128 RESID 16 (V): 1.205 -0.676 ----- 1.901 -0.327 0.435 RESID 17 (R): 0.073 -0.267 ----- 1.527 0.554 -0.302 RESID 18 (Y): -3.398 0.077 ----- 0.749 0.250 -0.268 RESID 19 (Y): 1.308 0.157 ----- -0.109 0.179 1.287 RESID 20 (G): 1.794 ----- ----- 0.672 ----- -0.633 RESID 21 (R): -2.169 0.117 ----- 0.018 -0.210 -0.364 RESID 22 (T): -2.804 -0.099 ----- 0.248 -0.520 -0.147 RESID 23 (E): 4.373 0.054 ----- 1.971 -0.002 0.374 RESID 24 (G): 1.981 ----- ----- 0.187 ----- 0.678 RESID 25 (V): -2.256 0.018 ----- -1.022 1.095 0.635 RESID 26 (V): 3.266 0.034 ----- 1.432 0.729 0.234 RESID 27 (E): 0.279 -0.144 ----- 1.795 -0.630 0.280 RESID 28 (T): 0.468 -0.039 ----- -0.196 -0.226 -0.069 RESID 29 (V): 2.727 -0.250 ----- 1.093 0.868 0.328 RESID 30 (L): 4.017 -0.103 ----- 1.726 0.033 1.524 RESID 31 (A): -0.372 -0.095 ----- 0.286 -0.649 -0.203 RESID 32 (A): -3.210 0.166 ----- -1.014 -0.627 -0.395 RESID 33 (N): -0.868 0.062 ----- 0.500 2.381 -0.691 RESID 34 (P): ----- -0.048 ----- 1.065 -0.711 ----- RESID 35 (G): 1.564 ----- ----- 0.261 ----- 0.256 RESID 36 (L): 0.264 -0.067 ----- -0.062 0.538 0.417 RESID 37 (A): -1.016 0.054 ----- -0.028 0.624 -0.337 RESID 38 (E): -0.583 0.020 ----- 0.513 0.786 -0.321 RESID 39 (L): -1.955 0.200 ----- -0.816 0.442 0.133 RESID 40 (G): 1.021 ----- ----- 0.045 ----- 0.154 RESID 41 (A): -0.624 -0.171 ----- 0.573 0.226 -0.168 RESID 42 (V): -2.294 -0.003 ----- 0.369 -1.699 0.287 RESID 43 (L): 0.278 0.086 ----- -1.513 1.163 0.359 RESID 44 (P): ----- 0.189 ----- -0.245 -0.695 ----- RESID 45 (H): 12.789 -1.126 ----- 3.322 1.960 0.981 RESID 46 (G): 3.178 ----- ----- -0.688 ----- 0.595 RESID 47 (T): -2.382 -0.447 ----- 2.413 0.621 -0.345 RESID 48 (A): 1.045 -0.152 ----- -0.419 -0.155 0.139 RESID 49 (V): 3.067 -0.451 ----- 0.218 -0.874 0.714 RESID 50 (E): 1.432 0.066 ----- -0.047 -0.997 0.925 RESID 51 (L): -0.498 0.155 ----- 0.489 -0.049 0.247 RESID 52 (P): ----- -0.128 ----- -0.460 0.217 ----- RESID 53 (D): 2.001 0.270 ----- -0.218 0.050 0.048 RESID 54 (V): 3.915 -0.261 ----- 0.483 -1.324 0.195 RESID 55 (Q): -0.218 -0.215 ----- 0.972 -0.397 0.402 RESID 56 (T): ----- 0.289 ----- -1.040 2.982 ----- RESID 57 (A): 3.260 0.017 ----- 0.386 -2.110 0.394 RESID 58 (P): ----- -0.079 ----- -0.151 -0.293 ----- RESID 59 (V): 1.141 -0.161 ----- 0.646 -1.024 0.084 RESID 60 (A): -2.113 -0.159 ----- 0.621 0.011 0.018 RESID 61 (E): -1.720 -0.033 ----- 0.588 0.733 -0.349 RESID 62 (T): 2.442 -0.233 ----- 0.376 0.930 0.470 RESID 63 (V): -1.965 -0.170 ----- -0.291 -1.879 -0.129 RESID 64 (N): -2.162 -0.158 ----- -0.150 0.186 -0.110 RESID 65 (L): 2.773 -0.052 ----- 2.445 -2.621 0.583 RESID 66 (W): -3.299 -0.244 ----- 1.347 -0.158 -0.425 RESID 67 (E): -0.988 0.209 ----- 0.655 0.047 -0.831 RESID 68 (V): 0.271 -0.190 ----- -0.824 0.029 -0.146 RESID 69 (E): 2.040 -0.347 ----- 0.843 1.216 -0.194 RESID 70 (H): -0.651 ----- ----- ----- ----- -0.181 DATA CS_STAT_INFO N RMS: 2.903 ppm Count: 64 Average Difference: -0.535 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 62 Average Difference: 0.073 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 68 Average Difference: -0.367 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 62 Average Difference: 0.048 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 64 Average Difference: -0.144 +/- 0.520 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 122.242 2.860 RESID 2 (K): HA 4.790 4.790 5.291 -0.501 RESID 2 (K): CA 55.349 55.349 54.802 0.547 RESID 2 (K): CB 34.348 34.348 36.117 -1.769 RESID 2 (K): H 8.576 8.576 8.023 0.553 RESID 3 (T): N 118.344 118.344 114.743 3.601 RESID 3 (T): HA 4.431 4.431 4.331 0.100 RESID 3 (T): CA 58.999 58.999 60.127 -1.128 RESID 3 (T): CB 70.310 70.310 70.101 0.209 RESID 3 (T): H 8.411 8.411 8.118 0.293 RESID 4 (F): N 119.203 119.203 120.431 -1.228 RESID 4 (F): HA 5.265 5.265 4.711 0.554 RESID 4 (F): CA 55.599 55.599 56.521 -0.922 RESID 4 (F): CB 41.521 41.521 39.631 1.890 RESID 4 (F): H 7.738 7.738 8.072 -0.334 RESID 5 (A): N 125.356 125.356 126.253 -0.897 RESID 5 (A): HA 4.324 4.324 4.869 -0.545 RESID 5 (A): CA 52.714 52.714 51.120 1.594 RESID 5 (A): CB 19.937 19.937 19.219 0.718 RESID 5 (A): H 9.071 9.071 8.734 0.337 RESID 6 (L): N 126.309 126.309 124.843 1.466 RESID 6 (L): HA 4.508 4.508 4.672 -0.164 RESID 6 (L): CA 53.397 53.397 53.210 0.187 RESID 6 (L): CB 42.307 42.307 44.603 -2.296 RESID 6 (L): H 9.657 9.657 8.127 1.530 RESID 7 (Q): N 119.930 119.930 121.651 -1.721 RESID 7 (Q): HA 4.177 4.177 4.065 0.112 RESID 7 (Q): CA 57.510 57.510 57.850 -0.340 RESID 7 (Q): CB 27.938 27.938 28.660 -0.722 RESID 7 (Q): H 8.647 8.647 8.736 -0.089 RESID 8 (G): N 117.081 117.081 113.740 3.341 RESID 8 (G): CA 45.345 45.345 45.501 -0.156 RESID 8 (G): H 9.812 9.812 8.997 0.815 RESID 9 (D): N 121.569 121.569 118.783 2.786 RESID 9 (D): HA 4.659 4.659 4.949 -0.290 RESID 9 (D): CA 55.639 55.639 53.443 2.196 RESID 9 (D): CB 42.127 42.127 42.065 0.062 RESID 9 (D): H 8.085 8.085 8.521 -0.436 RESID 10 (T): N 106.071 106.071 110.502 -4.431 RESID 10 (T): HA 4.984 4.984 4.398 0.586 RESID 10 (T): CA 58.309 58.309 60.550 -2.241 RESID 10 (T): CB 72.680 72.680 70.964 1.716 RESID 10 (T): H 6.920 6.920 7.428 -0.508 RESID 11 (L): N 122.591 122.591 120.300 2.291 RESID 11 (L): HA 4.131 4.131 3.978 0.153 RESID 11 (L): CA 58.327 58.327 58.526 -0.200 RESID 11 (L): CB 41.422 41.422 41.556 -0.134 RESID 11 (L): H 9.621 9.621 8.782 0.839 RESID 12 (D): N 118.388 118.388 118.463 -0.075 RESID 12 (D): HA 4.141 4.141 4.348 -0.207 RESID 12 (D): CA 57.809 57.809 57.232 0.577 RESID 12 (D): CB 40.466 40.466 40.849 -0.383 RESID 12 (D): H 8.561 8.561 8.116 0.445 RESID 13 (A): N 121.142 121.142 121.785 -0.643 RESID 13 (A): HA 4.021 4.021 4.309 -0.288 RESID 13 (A): CA 55.237 55.237 54.541 0.696 RESID 13 (A): CB 18.509 18.509 19.174 -0.665 RESID 13 (A): H 7.870 7.870 7.644 0.226 RESID 14 (I): N 119.983 119.983 118.903 1.080 RESID 14 (I): HA 3.620 3.620 3.738 -0.118 RESID 14 (I): CA 66.066 66.066 65.437 0.629 RESID 14 (I): CB 38.623 38.623 37.792 0.831 RESID 14 (I): H 8.043 8.043 8.650 -0.607 RESID 15 (C): N 117.727 117.727 117.464 0.263 RESID 15 (C): HA 4.477 4.477 4.541 -0.064 RESID 15 (C): CA 65.421 65.421 63.644 1.778 RESID 15 (C): CB 26.368 26.368 26.359 0.009 RESID 15 (C): H 8.477 8.477 8.620 -0.143 RESID 16 (V): N 120.808 120.808 120.150 0.658 RESID 16 (V): HA 3.318 3.318 4.023 -0.705 RESID 16 (V): CA 67.598 67.598 65.373 2.225 RESID 16 (V): CB 31.383 31.383 31.634 -0.251 RESID 16 (V): H 8.477 8.477 8.108 0.369 RESID 17 (R): N 119.589 119.589 119.844 -0.255 RESID 17 (R): HA 3.936 3.936 4.184 -0.248 RESID 17 (R): CA 60.184 60.184 58.671 1.513 RESID 17 (R): CB 30.681 30.681 30.027 0.654 RESID 17 (R): H 7.963 7.963 8.360 -0.397 RESID 18 (Y): N 113.897 113.897 117.771 -3.874 RESID 18 (Y): HA 4.381 4.381 4.375 0.006 RESID 18 (Y): CA 61.111 61.111 59.770 1.341 RESID 18 (Y): CB 40.011 40.011 39.528 0.483 RESID 18 (Y): H 7.833 7.833 7.756 0.077 RESID 19 (Y): N 115.270 115.270 115.884 -0.614 RESID 19 (Y): HA 4.745 4.745 4.564 0.181 RESID 19 (Y): CA 58.340 58.340 59.238 -0.898 RESID 19 (Y): CB 39.890 39.890 39.006 0.884 RESID 19 (Y): H 8.936 8.936 7.595 1.341 RESID 20 (G): N 108.099 108.099 105.600 2.499 RESID 20 (G): CA 45.800 45.800 45.154 0.645 RESID 20 (G): H 7.921 7.921 8.345 -0.424 RESID 21 (R): N 115.116 115.116 117.232 -2.116 RESID 21 (R): HA 4.733 4.733 4.628 0.105 RESID 21 (R): CA 54.720 54.720 54.617 0.103 RESID 21 (R): CB 31.265 31.265 31.426 -0.161 RESID 21 (R): H 7.495 7.495 7.698 -0.203 RESID 22 (T): N 106.239 106.239 108.796 -2.557 RESID 22 (T): HA 4.320 4.320 4.386 -0.066 RESID 22 (T): CA 62.284 62.284 61.732 0.552 RESID 22 (T): CB 69.292 69.292 69.700 -0.408 RESID 22 (T): H 8.162 8.162 8.309 -0.147 RESID 23 (E): N 126.964 126.964 122.555 4.409 RESID 23 (E): HA 4.165 4.165 4.078 0.087 RESID 23 (E): CA 58.752 58.752 56.860 1.892 RESID 23 (E): CB 28.980 28.980 28.621 0.359 RESID 23 (E): H 8.543 8.543 8.218 0.325 RESID 24 (G): N 115.618 115.618 114.452 1.166 RESID 24 (G): CA 46.015 46.015 45.452 0.563 RESID 24 (G): H 9.112 9.112 8.786 0.326 RESID 25 (V): N 118.084 118.084 119.734 -1.650 RESID 25 (V): HA 4.004 4.004 3.900 0.104 RESID 25 (V): CA 63.479 63.479 63.850 -0.371 RESID 25 (V): CB 33.883 33.883 32.803 1.080 RESID 25 (V): H 7.860 7.860 7.435 0.425 RESID 26 (V): N 121.094 121.094 117.499 3.595 RESID 26 (V): HA 3.757 3.757 3.648 0.109 RESID 26 (V): CA 66.861 66.861 66.285 0.576 RESID 26 (V): CB 31.890 31.890 31.422 0.468 RESID 26 (V): H 8.101 8.101 7.966 0.135 RESID 27 (E): N 119.186 119.186 119.678 -0.492 RESID 27 (E): HA 3.982 3.982 4.027 -0.045 RESID 27 (E): CA 60.660 60.660 59.696 0.965 RESID 27 (E): CB 28.456 28.456 29.228 -0.772 RESID 27 (E): H 8.910 8.910 8.738 0.172 RESID 28 (T): N 117.846 117.846 116.601 1.245 RESID 28 (T): HA 3.980 3.980 4.013 -0.034 RESID 28 (T): CA 66.119 66.119 66.249 -0.129 RESID 28 (T): CB 68.459 68.459 68.674 -0.215 RESID 28 (T): H 7.502 7.502 7.600 -0.098 RESID 29 (V): N 123.919 123.919 122.000 1.919 RESID 29 (V): HA 3.427 3.427 3.668 -0.241 RESID 29 (V): CA 67.399 67.399 66.615 0.784 RESID 29 (V): CB 31.565 31.565 30.814 0.750 RESID 29 (V): H 8.025 8.025 7.842 0.183 RESID 30 (L): N 122.820 122.820 119.450 3.370 RESID 30 (L): HA 3.975 3.975 3.994 -0.019 RESID 30 (L): CA 58.952 58.952 57.562 1.390 RESID 30 (L): CB 41.460 41.460 41.717 -0.257 RESID 30 (L): H 8.971 8.971 8.241 0.730 RESID 31 (A): N 120.021 120.021 120.244 -0.223 RESID 31 (A): HA 4.098 4.098 3.991 0.107 RESID 31 (A): CA 54.571 54.571 54.559 0.013 RESID 31 (A): CB 17.915 17.915 18.544 -0.629 RESID 31 (A): H 7.652 7.652 7.547 0.105 RESID 32 (A): N 117.285 117.285 119.225 -1.940 RESID 32 (A): HA 4.394 4.394 4.124 0.270 RESID 32 (A): CA 52.024 52.024 53.082 -1.058 RESID 32 (A): CB 19.367 19.367 19.716 -0.349 RESID 32 (A): H 7.278 7.278 7.874 -0.596 RESID 33 (N): N 116.716 116.716 117.067 -0.351 RESID 33 (N): HA 5.186 5.186 5.172 0.014 RESID 33 (N): CA 51.229 51.229 50.729 0.500 RESID 33 (N): CB 42.413 42.413 39.386 3.027 RESID 33 (N): H 7.536 7.536 7.979 -0.443 RESID 34 (P): HA 4.487 4.487 4.521 -0.034 RESID 34 (P): CA 64.760 64.760 63.833 0.927 RESID 34 (P): CB 31.414 31.414 32.288 -0.874 RESID 35 (G): N 110.626 110.626 110.603 0.023 RESID 35 (G): CA 45.640 45.640 45.067 0.573 RESID 35 (G): H 8.911 8.911 8.595 0.316 RESID 36 (L): N 121.614 121.614 123.594 -1.980 RESID 36 (L): HA 4.247 4.247 4.143 0.104 RESID 36 (L): CA 56.724 56.724 57.431 -0.707 RESID 36 (L): CB 41.981 41.981 40.962 1.019 RESID 36 (L): H 7.974 7.974 7.668 0.306 RESID 37 (A): N 120.690 120.690 118.922 1.768 RESID 37 (A): HA 4.143 4.143 4.021 0.122 RESID 37 (A): CA 54.442 54.442 54.367 0.075 RESID 37 (A): CB 18.998 18.998 18.375 0.622 RESID 37 (A): H 8.215 8.215 8.440 -0.225 RESID 38 (E): N 115.505 115.505 117.280 -1.775 RESID 38 (E): HA 4.291 4.291 4.337 -0.046 RESID 38 (E): CA 56.988 56.988 56.188 0.800 RESID 38 (E): CB 29.839 29.839 29.551 0.288 RESID 38 (E): H 7.982 7.982 7.660 0.322 RESID 39 (L): N 119.888 119.888 119.872 0.016 RESID 39 (L): HA 4.269 4.269 4.179 0.090 RESID 39 (L): CA 55.940 55.940 56.516 -0.576 RESID 39 (L): CB 42.308 42.308 42.764 -0.456 RESID 39 (L): H 7.760 7.760 7.928 -0.168 RESID 40 (G): N 105.788 105.788 105.337 0.451 RESID 40 (G): CA 44.450 44.450 44.784 -0.334 RESID 40 (G): H 7.863 7.863 8.212 -0.349 RESID 41 (A): N 120.963 120.963 123.418 -2.455 RESID 41 (A): HA 4.181 4.181 4.663 -0.482 RESID 41 (A): CA 54.089 54.089 51.817 2.272 RESID 41 (A): CB 19.421 19.421 19.936 -0.515 RESID 41 (A): H 7.956 7.956 8.216 -0.260 RESID 42 (V): N 116.969 116.969 120.730 -3.761 RESID 42 (V): HA 4.206 4.206 4.237 -0.031 RESID 42 (V): CA 61.658 61.658 61.870 -0.212 RESID 42 (V): CB 32.330 32.330 32.730 -0.400 RESID 42 (V): H 7.848 7.848 7.984 -0.136 RESID 43 (L): N 129.206 129.206 125.658 3.548 RESID 43 (L): HA 4.471 4.471 4.627 -0.156 RESID 43 (L): CA 52.410 52.410 52.305 0.105 RESID 43 (L): CB 42.204 42.204 41.756 0.448 RESID 43 (L): H 8.764 8.764 8.283 0.481 RESID 44 (P): HA 4.430 4.430 4.491 -0.061 RESID 44 (P): CA 62.426 62.426 62.677 -0.251 RESID 44 (P): CB 31.857 31.857 32.051 -0.194 RESID 45 (H): N 126.707 126.707 120.414 6.293 RESID 45 (H): HA 4.017 4.017 4.511 -0.494 RESID 45 (H): CA 57.747 57.747 56.760 0.987 RESID 45 (H): CB 31.007 31.007 28.430 2.577 RESID 45 (H): H 8.880 8.880 8.613 0.267 RESID 46 (G): N 115.148 115.148 112.945 2.203 RESID 46 (G): CA 45.091 45.091 44.839 0.252 RESID 46 (G): H 9.143 9.143 8.544 0.599 RESID 47 (T): N 117.455 117.455 120.626 -3.171 RESID 47 (T): HA 3.919 3.919 4.454 -0.535 RESID 47 (T): CA 65.329 65.329 63.232 2.097 RESID 47 (T): CB 70.171 70.171 69.320 0.851 RESID 47 (T): H 7.680 7.680 7.996 -0.316 RESID 48 (A): N 131.425 131.425 131.266 0.159 RESID 48 (A): HA 4.468 4.468 4.634 -0.166 RESID 48 (A): CA 52.054 52.054 51.842 0.213 RESID 48 (A): CB 19.536 19.536 19.894 -0.358 RESID 48 (A): H 8.777 8.777 8.734 0.043 RESID 49 (V): N 122.720 122.720 120.827 1.893 RESID 49 (V): HA 3.958 3.958 4.236 -0.278 RESID 49 (V): CA 61.422 61.422 60.532 0.890 RESID 49 (V): CB 34.974 34.974 35.289 -0.315 RESID 49 (V): H 8.564 8.564 8.270 0.294 RESID 50 (E): N 129.105 129.105 126.717 2.388 RESID 50 (E): HA 4.328 4.328 4.225 0.103 RESID 50 (E): CA 55.869 55.869 56.502 -0.633 RESID 50 (E): CB 29.777 29.777 30.495 -0.718 RESID 50 (E): H 9.632 9.632 8.524 1.108 RESID 51 (L): N 126.085 126.085 127.449 -1.364 RESID 51 (L): HA 4.944 4.944 4.785 0.159 RESID 51 (L): CA 50.984 50.984 52.000 -1.016 RESID 51 (L): CB 40.919 40.919 42.184 -1.265 RESID 51 (L): H 8.474 8.474 7.832 0.642 RESID 52 (P): HA 4.492 4.492 4.478 0.014 RESID 52 (P): CA 62.130 62.130 62.893 -0.763 RESID 52 (P): CB 32.587 32.587 32.369 0.218 RESID 53 (D): N 120.950 120.950 119.729 1.221 RESID 53 (D): HA 4.675 4.675 4.434 0.241 RESID 53 (D): CA 55.120 55.120 55.226 -0.106 RESID 53 (D): CB 40.490 40.490 40.275 0.215 RESID 53 (D): H 8.737 8.737 8.647 0.090 RESID 54 (V): N 121.459 121.459 117.523 3.936 RESID 54 (V): HA 4.197 4.197 4.389 -0.192 RESID 54 (V): CA 62.030 62.030 61.482 0.548 RESID 54 (V): CB 33.327 33.327 34.346 -1.018 RESID 54 (V): H 8.161 8.161 7.903 0.258 RESID 55 (Q): N 124.703 124.703 124.717 -0.014 RESID 55 (Q): HA 4.431 4.431 4.712 -0.281 RESID 55 (Q): CA 56.109 56.109 54.849 1.260 RESID 55 (Q): CB 29.484 29.484 29.728 -0.244 RESID 55 (Q): H 8.623 8.623 8.571 0.052 RESID 56 (T): HA 4.332 4.332 4.262 0.070 RESID 56 (T): CA 61.688 61.688 62.521 -0.833 RESID 56 (T): CB 69.969 69.969 69.290 0.679 RESID 57 (A): N 127.534 127.534 126.984 0.550 RESID 57 (A): HA 4.653 4.653 4.619 0.034 RESID 57 (A): CA 50.572 50.572 50.926 -0.354 RESID 57 (A): CB 18.397 18.397 19.965 -1.568 RESID 57 (A): H 8.277 8.277 8.012 0.265 RESID 58 (P): HA 4.484 4.484 4.485 -0.001 RESID 58 (P): CA 62.410 62.410 63.138 -0.728 RESID 58 (P): CB 32.030 32.030 30.420 1.610 RESID 59 (V): N 120.618 120.618 122.705 -2.087 RESID 59 (V): HA 4.067 4.067 4.252 -0.185 RESID 59 (V): CA 62.396 62.396 61.069 1.327 RESID 59 (V): CB 32.832 32.832 33.947 -1.115 RESID 59 (V): H 8.219 8.219 7.978 0.241 RESID 60 (A): N 127.858 127.858 130.531 -2.673 RESID 60 (A): HA 4.322 4.322 4.546 -0.224 RESID 60 (A): CA 52.641 52.641 51.562 1.079 RESID 60 (A): CB 19.368 19.368 19.218 0.150 RESID 60 (A): H 8.399 8.399 8.364 0.035 RESID 61 (E): N 120.215 120.215 122.917 -2.702 RESID 61 (E): HA 4.305 4.305 4.649 -0.344 RESID 61 (E): CA 56.778 56.778 56.202 0.577 RESID 61 (E): CB 30.357 30.357 31.275 -0.918 RESID 61 (E): H 8.405 8.405 8.773 -0.368 RESID 62 (T): N 115.392 115.392 114.896 0.496 RESID 62 (T): HA 4.327 4.327 4.730 -0.403 RESID 62 (T): CA 61.984 61.984 61.695 0.289 RESID 62 (T): CB 69.856 69.856 70.262 -0.406 RESID 62 (T): H 8.166 8.166 8.418 -0.252 RESID 63 (V): N 122.511 122.511 121.527 0.984 RESID 63 (V): HA 4.047 4.047 4.220 -0.173 RESID 63 (V): CA 62.272 62.272 61.919 0.353 RESID 63 (V): CB 32.853 32.853 34.270 -1.417 RESID 63 (V): H 8.099 8.099 8.459 -0.360 RESID 64 (N): N 122.642 122.642 126.584 -3.942 RESID 64 (N): HA 4.623 4.623 5.117 -0.494 RESID 64 (N): CA 52.901 52.901 52.590 0.311 RESID 64 (N): CB 38.541 38.541 38.397 0.145 RESID 64 (N): H 8.471 8.471 8.568 -0.097 RESID 65 (L): N 123.365 123.365 120.219 3.146 RESID 65 (L): HA 4.164 4.164 4.584 -0.420 RESID 65 (L): CA 56.164 56.164 54.392 1.772 RESID 65 (L): CB 41.989 41.989 41.560 0.428 RESID 65 (L): H 8.226 8.226 8.344 -0.118 RESID 66 (W): N 119.270 119.270 121.202 -1.932 RESID 66 (W): HA 4.644 4.644 4.894 -0.251 RESID 66 (W): CA 57.818 57.818 57.081 0.737 RESID 66 (W): CB 29.145 29.145 29.513 -0.368 RESID 66 (W): H 7.886 7.886 7.159 0.727 RESID 67 (E): N 121.087 121.087 119.363 1.724 RESID 67 (E): HA 4.224 4.224 4.447 -0.223 RESID 67 (E): CA 56.983 56.983 55.867 1.116 RESID 67 (E): CB 30.211 30.211 28.299 1.912 RESID 67 (E): H 7.982 7.982 7.568 0.414 RESID 68 (V): N 119.603 119.603 119.541 0.062 RESID 68 (V): HA 3.987 3.987 4.074 -0.087 RESID 68 (V): CA 62.829 62.829 63.153 -0.324 RESID 68 (V): CB 32.734 32.734 32.375 0.359 RESID 68 (V): H 7.836 7.836 7.741 0.095 RESID 69 (E): N 122.754 122.754 121.993 0.761 RESID 69 (E): HA 4.183 4.183 4.453 -0.270 RESID 69 (E): CA 56.886 56.886 55.736 1.150 RESID 69 (E): CB 30.236 30.236 27.987 2.249 RESID 69 (E): H 8.287 8.287 8.353 -0.066 RESID 70 (H): N 119.727 119.727 121.813 -2.086 RESID 70 (H): H 8.145 8.145 8.339 -0.194 N HA C CA CB H RESID 3 (T): 3.601 0.100 ----- -1.128 0.209 0.293 RESID 4 (F): -1.228 0.554 ----- -0.922 1.890 -0.334 RESID 5 (A): -0.897 -0.545 ----- 1.594 0.718 0.337 RESID 6 (L): 1.466 -0.164 ----- 0.187 -2.296 1.530 RESID 7 (Q): -1.721 0.112 ----- -0.340 -0.722 -0.089 RESID 8 (G): 3.341 ----- ----- -0.156 ----- 0.815 RESID 9 (D): 2.786 -0.290 ----- 2.196 0.062 -0.436 RESID 10 (T): -4.431 0.586 ----- -2.241 1.716 -0.508 RESID 11 (L): 2.291 0.153 ----- -0.200 -0.134 0.839 RESID 12 (D): -0.075 -0.207 ----- 0.577 -0.383 0.445 RESID 13 (A): -0.643 -0.288 ----- 0.696 -0.665 0.226 RESID 14 (I): 1.080 -0.118 ----- 0.629 0.831 -0.607 RESID 15 (C): 0.263 -0.064 ----- 1.778 0.009 -0.143 RESID 16 (V): 0.658 -0.705 ----- 2.225 -0.251 0.369 RESID 17 (R): -0.255 -0.248 ----- 1.513 0.654 -0.397 RESID 18 (Y): -3.874 0.006 ----- 1.341 0.483 0.077 RESID 19 (Y): -0.614 0.181 ----- -0.898 0.884 1.341 RESID 20 (G): 2.499 ----- ----- 0.645 ----- -0.424 RESID 21 (R): -2.116 0.105 ----- 0.103 -0.161 -0.203 RESID 22 (T): -2.557 -0.066 ----- 0.552 -0.408 -0.147 RESID 23 (E): 4.409 0.087 ----- 1.892 0.359 0.325 RESID 24 (G): 1.166 ----- ----- 0.563 ----- 0.326 RESID 25 (V): -1.650 0.104 ----- -0.371 1.080 0.425 RESID 26 (V): 3.595 0.109 ----- 0.576 0.468 0.135 RESID 27 (E): -0.492 -0.045 ----- 0.965 -0.772 0.172 RESID 28 (T): 1.245 -0.034 ----- -0.129 -0.215 -0.098 RESID 29 (V): 1.919 -0.241 ----- 0.784 0.750 0.183 RESID 30 (L): 3.370 -0.019 ----- 1.390 -0.257 0.730 RESID 31 (A): -0.223 0.107 ----- 0.013 -0.629 0.105 RESID 32 (A): -1.940 0.270 ----- -1.058 -0.349 -0.596 RESID 33 (N): -0.351 0.014 ----- 0.500 3.027 -0.443 RESID 34 (P): ----- -0.034 ----- 0.927 -0.874 ----- RESID 35 (G): 0.023 ----- ----- 0.573 ----- 0.316 RESID 36 (L): -1.980 0.104 ----- -0.707 1.019 0.306 RESID 37 (A): 1.768 0.122 ----- 0.075 0.622 -0.225 RESID 38 (E): -1.775 -0.046 ----- 0.800 0.288 0.322 RESID 39 (L): 0.016 0.090 ----- -0.576 -0.456 -0.168 RESID 40 (G): 0.451 ----- ----- -0.334 ----- -0.349 RESID 41 (A): -2.455 -0.482 ----- 2.272 -0.515 -0.260 RESID 42 (V): -3.761 -0.031 ----- -0.212 -0.400 -0.136 RESID 43 (L): 3.548 -0.156 ----- 0.105 0.448 0.481 RESID 44 (P): ----- -0.061 ----- -0.251 -0.194 ----- RESID 45 (H): 6.293 -0.494 ----- 0.987 2.577 0.267 RESID 46 (G): 2.203 ----- ----- 0.252 ----- 0.599 RESID 47 (T): -3.171 -0.535 ----- 2.097 0.851 -0.316 RESID 48 (A): 0.159 -0.166 ----- 0.213 -0.358 0.043 RESID 49 (V): 1.893 -0.278 ----- 0.890 -0.315 0.294 RESID 50 (E): 2.388 0.103 ----- -0.633 -0.718 1.108 RESID 51 (L): -1.364 0.159 ----- -1.016 -1.265 0.642 RESID 52 (P): ----- 0.014 ----- -0.763 0.218 ----- RESID 53 (D): 1.221 0.241 ----- -0.106 0.215 0.090 RESID 54 (V): 3.936 -0.192 ----- 0.548 -1.018 0.258 RESID 55 (Q): -0.014 -0.281 ----- 1.260 -0.244 0.052 RESID 56 (T): ----- 0.070 ----- -0.833 0.679 ----- RESID 57 (A): 0.550 0.034 ----- -0.354 -1.568 0.265 RESID 58 (P): ----- -0.001 ----- -0.728 1.610 ----- RESID 59 (V): -2.087 -0.185 ----- 1.327 -1.115 0.241 RESID 60 (A): -2.673 -0.224 ----- 1.079 0.150 0.035 RESID 61 (E): -2.702 -0.344 ----- 0.577 -0.918 -0.368 RESID 62 (T): 0.496 -0.403 ----- 0.289 -0.406 -0.252 RESID 63 (V): 0.984 -0.173 ----- 0.353 -1.417 -0.360 RESID 64 (N): -3.942 -0.494 ----- 0.311 0.145 -0.097 RESID 65 (L): 3.146 -0.420 ----- 1.772 0.428 -0.118 RESID 66 (W): -1.932 -0.251 ----- 0.737 -0.368 0.727 RESID 67 (E): 1.724 -0.223 ----- 1.116 1.912 0.414 RESID 68 (V): 0.062 -0.087 ----- -0.324 0.359 0.095 RESID 69 (E): 0.761 -0.270 ----- 1.150 2.249 -0.066 RESID 70 (H): -2.086 ----- ----- ----- ----- -0.194 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 64 Average Difference: -0.237 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 62 Average Difference: 0.096 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 68 Average Difference: -0.393 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 62 Average Difference: -0.093 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 64 Average Difference: -0.132 +/- 0.447 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 123.319 1.783 RESID 2 (K): HA 4.790 4.790 5.473 -0.683 RESID 2 (K): CA 55.349 55.349 54.734 0.615 RESID 2 (K): CB 34.348 34.348 36.353 -2.005 RESID 2 (K): H 8.576 8.576 8.391 0.185 RESID 3 (T): N 118.344 118.344 115.549 2.795 RESID 3 (T): HA 4.431 4.431 4.267 0.164 RESID 3 (T): CA 58.999 58.999 60.232 -1.233 RESID 3 (T): CB 70.310 70.310 70.173 0.137 RESID 3 (T): H 8.411 8.411 8.140 0.271 RESID 4 (F): N 119.203 119.203 122.504 -3.301 RESID 4 (F): HA 5.265 5.265 4.591 0.674 RESID 4 (F): CA 55.599 55.599 56.145 -0.546 RESID 4 (F): CB 41.521 41.521 39.042 2.479 RESID 4 (F): H 7.738 7.738 7.984 -0.246 RESID 5 (A): N 125.356 125.356 126.474 -1.118 RESID 5 (A): HA 4.324 4.324 4.623 -0.299 RESID 5 (A): CA 52.714 52.714 51.309 1.405 RESID 5 (A): CB 19.937 19.937 20.799 -0.862 RESID 5 (A): H 9.071 9.071 8.832 0.239 RESID 6 (L): N 126.309 126.309 120.558 5.751 RESID 6 (L): HA 4.508 4.508 4.641 -0.133 RESID 6 (L): CA 53.397 53.397 53.282 0.115 RESID 6 (L): CB 42.307 42.307 45.586 -3.279 RESID 6 (L): H 9.657 9.657 8.089 1.568 RESID 7 (Q): N 119.930 119.930 121.993 -2.063 RESID 7 (Q): HA 4.177 4.177 4.155 0.022 RESID 7 (Q): CA 57.510 57.510 57.584 -0.074 RESID 7 (Q): CB 27.938 27.938 28.733 -0.795 RESID 7 (Q): H 8.647 8.647 8.777 -0.130 RESID 8 (G): N 117.081 117.081 115.075 2.006 RESID 8 (G): CA 45.345 45.345 45.847 -0.502 RESID 8 (G): H 9.812 9.812 8.861 0.951 RESID 9 (D): N 121.569 121.569 118.900 2.669 RESID 9 (D): HA 4.659 4.659 4.951 -0.292 RESID 9 (D): CA 55.639 55.639 53.446 2.193 RESID 9 (D): CB 42.127 42.127 41.268 0.859 RESID 9 (D): H 8.085 8.085 8.492 -0.407 RESID 10 (T): N 106.071 106.071 110.489 -4.418 RESID 10 (T): HA 4.984 4.984 4.384 0.600 RESID 10 (T): CA 58.309 58.309 60.733 -2.425 RESID 10 (T): CB 72.680 72.680 71.069 1.611 RESID 10 (T): H 6.920 6.920 7.428 -0.508 RESID 11 (L): N 122.591 122.591 120.575 2.016 RESID 11 (L): HA 4.131 4.131 4.006 0.125 RESID 11 (L): CA 58.327 58.327 58.887 -0.560 RESID 11 (L): CB 41.422 41.422 41.677 -0.255 RESID 11 (L): H 9.621 9.621 8.771 0.850 RESID 12 (D): N 118.388 118.388 118.819 -0.431 RESID 12 (D): HA 4.141 4.141 4.340 -0.199 RESID 12 (D): CA 57.809 57.809 57.385 0.424 RESID 12 (D): CB 40.466 40.466 40.578 -0.112 RESID 12 (D): H 8.561 8.561 8.007 0.554 RESID 13 (A): N 121.142 121.142 121.436 -0.294 RESID 13 (A): HA 4.021 4.021 4.335 -0.314 RESID 13 (A): CA 55.237 55.237 54.305 0.932 RESID 13 (A): CB 18.509 18.509 19.602 -1.093 RESID 13 (A): H 7.870 7.870 7.686 0.184 RESID 14 (I): N 119.983 119.983 119.573 0.410 RESID 14 (I): HA 3.620 3.620 3.654 -0.034 RESID 14 (I): CA 66.066 66.066 65.671 0.396 RESID 14 (I): CB 38.623 38.623 37.821 0.802 RESID 14 (I): H 8.043 8.043 8.668 -0.625 RESID 15 (C): N 117.727 117.727 116.385 1.342 RESID 15 (C): HA 4.477 4.477 4.439 0.038 RESID 15 (C): CA 65.421 65.421 63.915 1.506 RESID 15 (C): CB 26.368 26.368 26.002 0.367 RESID 15 (C): H 8.477 8.477 8.593 -0.116 RESID 16 (V): N 120.808 120.808 119.272 1.536 RESID 16 (V): HA 3.318 3.318 4.049 -0.731 RESID 16 (V): CA 67.598 67.598 65.751 1.847 RESID 16 (V): CB 31.383 31.383 31.620 -0.237 RESID 16 (V): H 8.477 8.477 8.020 0.457 RESID 17 (R): N 119.589 119.589 119.949 -0.360 RESID 17 (R): HA 3.936 3.936 4.217 -0.281 RESID 17 (R): CA 60.184 60.184 58.557 1.627 RESID 17 (R): CB 30.681 30.681 30.177 0.504 RESID 17 (R): H 7.963 7.963 8.222 -0.259 RESID 18 (Y): N 113.897 113.897 117.288 -3.391 RESID 18 (Y): HA 4.381 4.381 4.346 0.035 RESID 18 (Y): CA 61.111 61.111 60.406 0.705 RESID 18 (Y): CB 40.011 40.011 39.770 0.241 RESID 18 (Y): H 7.833 7.833 8.167 -0.334 RESID 19 (Y): N 115.270 115.270 114.311 0.959 RESID 19 (Y): HA 4.745 4.745 4.581 0.164 RESID 19 (Y): CA 58.340 58.340 58.675 -0.334 RESID 19 (Y): CB 39.890 39.890 39.658 0.232 RESID 19 (Y): H 8.936 8.936 7.723 1.213 RESID 20 (G): N 108.099 108.099 106.152 1.947 RESID 20 (G): CA 45.800 45.800 45.166 0.634 RESID 20 (G): H 7.921 7.921 8.581 -0.660 RESID 21 (R): N 115.116 115.116 117.201 -2.085 RESID 21 (R): HA 4.733 4.733 4.681 0.052 RESID 21 (R): CA 54.720 54.720 54.594 0.126 RESID 21 (R): CB 31.265 31.265 31.471 -0.206 RESID 21 (R): H 7.495 7.495 7.828 -0.333 RESID 22 (T): N 106.239 106.239 109.083 -2.844 RESID 22 (T): HA 4.320 4.320 4.464 -0.144 RESID 22 (T): CA 62.284 62.284 62.923 -0.639 RESID 22 (T): CB 69.292 69.292 70.019 -0.727 RESID 22 (T): H 8.162 8.162 8.322 -0.160 RESID 23 (E): N 126.964 126.964 123.079 3.885 RESID 23 (E): HA 4.165 4.165 4.043 0.122 RESID 23 (E): CA 58.752 58.752 57.385 1.367 RESID 23 (E): CB 28.980 28.980 29.155 -0.176 RESID 23 (E): H 8.543 8.543 8.241 0.302 RESID 24 (G): N 115.618 115.618 113.781 1.837 RESID 24 (G): CA 46.015 46.015 45.601 0.414 RESID 24 (G): H 9.112 9.112 8.535 0.577 RESID 25 (V): N 118.084 118.084 120.943 -2.859 RESID 25 (V): HA 4.004 4.004 3.947 0.057 RESID 25 (V): CA 63.479 63.479 64.272 -0.793 RESID 25 (V): CB 33.883 33.883 32.412 1.471 RESID 25 (V): H 7.860 7.860 7.378 0.482 RESID 26 (V): N 121.094 121.094 116.827 4.267 RESID 26 (V): HA 3.757 3.757 3.752 0.005 RESID 26 (V): CA 66.861 66.861 65.664 1.197 RESID 26 (V): CB 31.890 31.890 31.029 0.861 RESID 26 (V): H 8.101 8.101 8.136 -0.035 RESID 27 (E): N 119.186 119.186 118.585 0.601 RESID 27 (E): HA 3.982 3.982 4.183 -0.201 RESID 27 (E): CA 60.660 60.660 58.948 1.712 RESID 27 (E): CB 28.456 28.456 28.790 -0.334 RESID 27 (E): H 8.910 8.910 8.801 0.109 RESID 28 (T): N 117.846 117.846 117.395 0.451 RESID 28 (T): HA 3.980 3.980 4.079 -0.098 RESID 28 (T): CA 66.119 66.119 66.089 0.030 RESID 28 (T): CB 68.459 68.459 68.484 -0.025 RESID 28 (T): H 7.502 7.502 7.802 -0.300 RESID 29 (V): N 123.919 123.919 121.442 2.477 RESID 29 (V): HA 3.427 3.427 3.659 -0.232 RESID 29 (V): CA 67.399 67.399 66.325 1.074 RESID 29 (V): CB 31.565 31.565 30.904 0.661 RESID 29 (V): H 8.025 8.025 7.548 0.477 RESID 30 (L): N 122.820 122.820 119.513 3.307 RESID 30 (L): HA 3.975 3.975 3.976 -0.001 RESID 30 (L): CA 58.952 58.952 57.576 1.376 RESID 30 (L): CB 41.460 41.460 41.609 -0.149 RESID 30 (L): H 8.971 8.971 7.553 1.418 RESID 31 (A): N 120.021 120.021 119.333 0.688 RESID 31 (A): HA 4.098 4.098 4.077 0.021 RESID 31 (A): CA 54.571 54.571 54.569 0.002 RESID 31 (A): CB 17.915 17.915 18.469 -0.554 RESID 31 (A): H 7.652 7.652 7.560 0.092 RESID 32 (A): N 117.285 117.285 118.874 -1.589 RESID 32 (A): HA 4.394 4.394 4.203 0.191 RESID 32 (A): CA 52.024 52.024 52.806 -0.782 RESID 32 (A): CB 19.367 19.367 19.839 -0.472 RESID 32 (A): H 7.278 7.278 7.351 -0.073 RESID 33 (N): N 116.716 116.716 116.881 -0.165 RESID 33 (N): HA 5.186 5.186 5.159 0.027 RESID 33 (N): CA 51.229 51.229 51.000 0.229 RESID 33 (N): CB 42.413 42.413 41.152 1.261 RESID 33 (N): H 7.536 7.536 8.058 -0.522 RESID 34 (P): HA 4.487 4.487 4.387 0.100 RESID 34 (P): CA 64.760 64.760 63.768 0.992 RESID 34 (P): CB 31.414 31.414 31.422 -0.009 RESID 35 (G): N 110.626 110.626 112.164 -1.538 RESID 35 (G): CA 45.640 45.640 45.111 0.529 RESID 35 (G): H 8.911 8.911 8.391 0.520 RESID 36 (L): N 121.614 121.614 121.787 -0.173 RESID 36 (L): HA 4.247 4.247 4.345 -0.098 RESID 36 (L): CA 56.724 56.724 56.842 -0.118 RESID 36 (L): CB 41.981 41.981 41.665 0.316 RESID 36 (L): H 7.974 7.974 7.505 0.469 RESID 37 (A): N 120.690 120.690 122.180 -1.490 RESID 37 (A): HA 4.143 4.143 4.060 0.083 RESID 37 (A): CA 54.442 54.442 54.944 -0.502 RESID 37 (A): CB 18.998 18.998 18.373 0.625 RESID 37 (A): H 8.215 8.215 8.557 -0.342 RESID 38 (E): N 115.505 115.505 117.632 -2.127 RESID 38 (E): HA 4.291 4.291 4.292 -0.001 RESID 38 (E): CA 56.988 56.988 56.609 0.379 RESID 38 (E): CB 29.839 29.839 29.178 0.661 RESID 38 (E): H 7.982 7.982 8.526 -0.544 RESID 39 (L): N 119.888 119.888 122.739 -2.851 RESID 39 (L): HA 4.269 4.269 4.203 0.066 RESID 39 (L): CA 55.940 55.940 55.683 0.257 RESID 39 (L): CB 42.308 42.308 43.179 -0.871 RESID 39 (L): H 7.760 7.760 7.719 0.041 RESID 40 (G): N 105.788 105.788 105.868 -0.080 RESID 40 (G): CA 44.450 44.450 44.282 0.168 RESID 40 (G): H 7.863 7.863 7.442 0.421 RESID 41 (A): N 120.963 120.963 122.258 -1.295 RESID 41 (A): HA 4.181 4.181 4.267 -0.086 RESID 41 (A): CA 54.089 54.089 53.513 0.576 RESID 41 (A): CB 19.421 19.421 19.239 0.182 RESID 41 (A): H 7.956 7.956 8.100 -0.144 RESID 42 (V): N 116.969 116.969 118.680 -1.711 RESID 42 (V): HA 4.206 4.206 4.195 0.011 RESID 42 (V): CA 61.658 61.658 61.537 0.121 RESID 42 (V): CB 32.330 32.330 32.960 -0.630 RESID 42 (V): H 7.848 7.848 7.798 0.050 RESID 43 (L): N 129.206 129.206 122.814 6.392 RESID 43 (L): HA 4.471 4.471 4.836 -0.365 RESID 43 (L): CA 52.410 52.410 51.230 1.180 RESID 43 (L): CB 42.204 42.204 40.711 1.493 RESID 43 (L): H 8.764 8.764 8.131 0.633 RESID 44 (P): HA 4.430 4.430 4.626 -0.196 RESID 44 (P): CA 62.426 62.426 62.743 -0.317 RESID 44 (P): CB 31.857 31.857 32.234 -0.377 RESID 45 (H): N 126.707 126.707 119.443 7.264 RESID 45 (H): HA 4.017 4.017 4.562 -0.545 RESID 45 (H): CA 57.747 57.747 56.362 1.385 RESID 45 (H): CB 31.007 31.007 29.686 1.321 RESID 45 (H): H 8.880 8.880 8.572 0.308 RESID 46 (G): N 115.148 115.148 114.729 0.419 RESID 46 (G): CA 45.091 45.091 44.792 0.299 RESID 46 (G): H 9.143 9.143 9.102 0.041 RESID 47 (T): N 117.455 117.455 120.581 -3.126 RESID 47 (T): HA 3.919 3.919 4.129 -0.210 RESID 47 (T): CA 65.329 65.329 64.571 0.758 RESID 47 (T): CB 70.171 70.171 69.086 1.085 RESID 47 (T): H 7.680 7.680 7.568 0.112 RESID 48 (A): N 131.425 131.425 130.090 1.335 RESID 48 (A): HA 4.468 4.468 4.779 -0.311 RESID 48 (A): CA 52.054 52.054 51.880 0.174 RESID 48 (A): CB 19.536 19.536 20.139 -0.603 RESID 48 (A): H 8.777 8.777 8.282 0.495 RESID 49 (V): N 122.720 122.720 120.884 1.836 RESID 49 (V): HA 3.958 3.958 4.276 -0.318 RESID 49 (V): CA 61.422 61.422 61.268 0.154 RESID 49 (V): CB 34.974 34.974 35.870 -0.896 RESID 49 (V): H 8.564 8.564 8.482 0.082 RESID 50 (E): N 129.105 129.105 127.000 2.105 RESID 50 (E): HA 4.328 4.328 4.259 0.069 RESID 50 (E): CA 55.869 55.869 56.253 -0.384 RESID 50 (E): CB 29.777 29.777 30.661 -0.884 RESID 50 (E): H 9.632 9.632 8.623 1.008 RESID 51 (L): N 126.085 126.085 129.037 -2.952 RESID 51 (L): HA 4.944 4.944 4.751 0.193 RESID 51 (L): CA 50.984 50.984 51.610 -0.626 RESID 51 (L): CB 40.919 40.919 41.472 -0.554 RESID 51 (L): H 8.474 8.474 8.404 0.070 RESID 52 (P): HA 4.492 4.492 4.482 0.010 RESID 52 (P): CA 62.130 62.130 62.654 -0.524 RESID 52 (P): CB 32.587 32.587 32.336 0.251 RESID 53 (D): N 120.950 120.950 118.814 2.136 RESID 53 (D): HA 4.675 4.675 4.420 0.255 RESID 53 (D): CA 55.120 55.120 55.338 -0.218 RESID 53 (D): CB 40.490 40.490 39.925 0.565 RESID 53 (D): H 8.737 8.737 8.593 0.144 RESID 54 (V): N 121.459 121.459 119.035 2.424 RESID 54 (V): HA 4.197 4.197 4.314 -0.117 RESID 54 (V): CA 62.030 62.030 61.076 0.954 RESID 54 (V): CB 33.327 33.327 34.520 -1.194 RESID 54 (V): H 8.161 8.161 7.927 0.234 RESID 55 (Q): N 124.703 124.703 123.150 1.553 RESID 55 (Q): HA 4.431 4.431 4.114 0.317 RESID 55 (Q): CA 56.109 56.109 56.879 -0.770 RESID 55 (Q): CB 29.484 29.484 28.106 1.378 RESID 55 (Q): H 8.623 8.623 8.795 -0.172 RESID 56 (T): HA 4.332 4.332 4.499 -0.167 RESID 56 (T): CA 61.688 61.688 60.604 1.084 RESID 56 (T): CB 69.969 69.969 70.295 -0.326 RESID 57 (A): N 127.534 127.534 123.567 3.967 RESID 57 (A): HA 4.653 4.653 4.407 0.246 RESID 57 (A): CA 50.572 50.572 51.189 -0.617 RESID 57 (A): CB 18.397 18.397 18.219 0.178 RESID 57 (A): H 8.277 8.277 8.292 -0.015 RESID 58 (P): HA 4.484 4.484 4.378 0.106 RESID 58 (P): CA 62.410 62.410 62.915 -0.505 RESID 58 (P): CB 32.030 32.030 30.322 1.708 RESID 59 (V): N 120.618 120.618 122.898 -2.280 RESID 59 (V): HA 4.067 4.067 4.424 -0.357 RESID 59 (V): CA 62.396 62.396 60.347 2.049 RESID 59 (V): CB 32.832 32.832 30.649 2.183 RESID 59 (V): H 8.219 8.219 7.835 0.384 RESID 60 (A): N 127.858 127.858 127.423 0.435 RESID 60 (A): HA 4.322 4.322 4.437 -0.115 RESID 60 (A): CA 52.641 52.641 52.278 0.363 RESID 60 (A): CB 19.368 19.368 21.126 -1.758 RESID 60 (A): H 8.399 8.399 7.635 0.764 RESID 61 (E): N 120.215 120.215 123.710 -3.495 RESID 61 (E): HA 4.305 4.305 4.606 -0.301 RESID 61 (E): CA 56.778 56.778 56.030 0.748 RESID 61 (E): CB 30.357 30.357 28.230 2.127 RESID 61 (E): H 8.405 8.405 8.736 -0.331 RESID 62 (T): N 115.392 115.392 112.041 3.351 RESID 62 (T): HA 4.327 4.327 4.577 -0.250 RESID 62 (T): CA 61.984 61.984 61.261 0.723 RESID 62 (T): CB 69.856 69.856 70.561 -0.705 RESID 62 (T): H 8.166 8.166 7.774 0.392 RESID 63 (V): N 122.511 122.511 119.794 2.717 RESID 63 (V): HA 4.047 4.047 4.483 -0.436 RESID 63 (V): CA 62.272 62.272 61.832 0.440 RESID 63 (V): CB 32.853 32.853 33.794 -0.941 RESID 63 (V): H 8.099 8.099 8.733 -0.634 RESID 64 (N): N 122.642 122.642 125.457 -2.815 RESID 64 (N): HA 4.623 4.623 5.487 -0.864 RESID 64 (N): CA 52.901 52.901 52.170 0.731 RESID 64 (N): CB 38.541 38.541 40.347 -1.806 RESID 64 (N): H 8.471 8.471 8.517 -0.046 RESID 65 (L): N 123.365 123.365 116.173 7.192 RESID 65 (L): HA 4.164 4.164 4.461 -0.297 RESID 65 (L): CA 56.164 56.164 53.654 2.510 RESID 65 (L): CB 41.989 41.989 43.495 -1.506 RESID 65 (L): H 8.226 8.226 8.299 -0.073 RESID 66 (W): N 119.270 119.270 121.731 -2.461 RESID 66 (W): HA 4.644 4.644 5.115 -0.471 RESID 66 (W): CA 57.818 57.818 57.164 0.654 RESID 66 (W): CB 29.145 29.145 31.025 -1.880 RESID 66 (W): H 7.886 7.886 8.113 -0.227 RESID 67 (E): N 121.087 121.087 121.415 -0.328 RESID 67 (E): HA 4.224 4.224 4.573 -0.349 RESID 67 (E): CA 56.983 56.983 56.709 0.274 RESID 67 (E): CB 30.211 30.211 30.248 -0.037 RESID 67 (E): H 7.982 7.982 8.563 -0.581 RESID 68 (V): N 119.603 119.603 121.549 -1.946 RESID 68 (V): HA 3.987 3.987 4.382 -0.395 RESID 68 (V): CA 62.829 62.829 62.337 0.492 RESID 68 (V): CB 32.734 32.734 32.479 0.255 RESID 68 (V): H 7.836 7.836 8.282 -0.446 RESID 69 (E): N 122.754 122.754 122.355 0.399 RESID 69 (E): HA 4.183 4.183 4.298 -0.115 RESID 69 (E): CA 56.886 56.886 56.349 0.537 RESID 69 (E): CB 30.236 30.236 27.881 2.356 RESID 69 (E): H 8.287 8.287 8.312 -0.025 RESID 70 (H): N 119.727 119.727 122.444 -2.717 RESID 70 (H): H 8.145 8.145 8.181 -0.036 N HA C CA CB H RESID 3 (T): 2.795 0.164 ----- -1.233 0.137 0.271 RESID 4 (F): -3.301 0.674 ----- -0.546 2.479 -0.246 RESID 5 (A): -1.118 -0.299 ----- 1.405 -0.862 0.239 RESID 6 (L): 5.751 -0.133 ----- 0.115 -3.279 1.568 RESID 7 (Q): -2.063 0.022 ----- -0.074 -0.795 -0.130 RESID 8 (G): 2.006 ----- ----- -0.502 ----- 0.951 RESID 9 (D): 2.669 -0.292 ----- 2.193 0.859 -0.407 RESID 10 (T): -4.418 0.600 ----- -2.425 1.611 -0.508 RESID 11 (L): 2.016 0.125 ----- -0.560 -0.255 0.850 RESID 12 (D): -0.431 -0.199 ----- 0.424 -0.112 0.554 RESID 13 (A): -0.294 -0.314 ----- 0.932 -1.093 0.184 RESID 14 (I): 0.410 -0.034 ----- 0.396 0.802 -0.625 RESID 15 (C): 1.342 0.038 ----- 1.506 0.367 -0.116 RESID 16 (V): 1.536 -0.731 ----- 1.847 -0.237 0.457 RESID 17 (R): -0.360 -0.281 ----- 1.627 0.504 -0.259 RESID 18 (Y): -3.391 0.035 ----- 0.705 0.241 -0.334 RESID 19 (Y): 0.959 0.164 ----- -0.334 0.232 1.213 RESID 20 (G): 1.947 ----- ----- 0.634 ----- -0.660 RESID 21 (R): -2.085 0.052 ----- 0.126 -0.206 -0.333 RESID 22 (T): -2.844 -0.144 ----- -0.639 -0.727 -0.160 RESID 23 (E): 3.885 0.122 ----- 1.367 -0.176 0.302 RESID 24 (G): 1.837 ----- ----- 0.414 ----- 0.577 RESID 25 (V): -2.859 0.057 ----- -0.793 1.471 0.482 RESID 26 (V): 4.267 0.005 ----- 1.197 0.861 -0.035 RESID 27 (E): 0.601 -0.201 ----- 1.712 -0.334 0.109 RESID 28 (T): 0.451 -0.098 ----- 0.030 -0.025 -0.300 RESID 29 (V): 2.477 -0.232 ----- 1.074 0.661 0.477 RESID 30 (L): 3.307 -0.001 ----- 1.376 -0.149 1.418 RESID 31 (A): 0.688 0.021 ----- 0.002 -0.554 0.092 RESID 32 (A): -1.589 0.191 ----- -0.782 -0.472 -0.073 RESID 33 (N): -0.165 0.027 ----- 0.229 1.261 -0.522 RESID 34 (P): ----- 0.100 ----- 0.992 -0.009 ----- RESID 35 (G): -1.538 ----- ----- 0.529 ----- 0.520 RESID 36 (L): -0.173 -0.098 ----- -0.118 0.316 0.469 RESID 37 (A): -1.490 0.083 ----- -0.502 0.625 -0.342 RESID 38 (E): -2.127 -0.001 ----- 0.379 0.661 -0.544 RESID 39 (L): -2.851 0.066 ----- 0.257 -0.871 0.041 RESID 40 (G): -0.080 ----- ----- 0.168 ----- 0.421 RESID 41 (A): -1.295 -0.086 ----- 0.576 0.182 -0.144 RESID 42 (V): -1.711 0.011 ----- 0.121 -0.630 0.050 RESID 43 (L): 6.392 -0.365 ----- 1.180 1.493 0.633 RESID 44 (P): ----- -0.196 ----- -0.317 -0.377 ----- RESID 45 (H): 7.264 -0.545 ----- 1.385 1.321 0.308 RESID 46 (G): 0.419 ----- ----- 0.299 ----- 0.041 RESID 47 (T): -3.126 -0.210 ----- 0.758 1.085 0.112 RESID 48 (A): 1.335 -0.311 ----- 0.174 -0.603 0.495 RESID 49 (V): 1.836 -0.318 ----- 0.154 -0.896 0.082 RESID 50 (E): 2.105 0.069 ----- -0.384 -0.884 1.008 RESID 51 (L): -2.952 0.193 ----- -0.626 -0.554 0.070 RESID 52 (P): ----- 0.010 ----- -0.524 0.251 ----- RESID 53 (D): 2.136 0.255 ----- -0.218 0.565 0.144 RESID 54 (V): 2.424 -0.117 ----- 0.954 -1.194 0.234 RESID 55 (Q): 1.553 0.317 ----- -0.770 1.378 -0.172 RESID 56 (T): ----- -0.167 ----- 1.084 -0.326 ----- RESID 57 (A): 3.967 0.246 ----- -0.617 0.178 -0.015 RESID 58 (P): ----- 0.106 ----- -0.505 1.708 ----- RESID 59 (V): -2.280 -0.357 ----- 2.049 2.183 0.384 RESID 60 (A): 0.435 -0.115 ----- 0.363 -1.758 0.764 RESID 61 (E): -3.495 -0.301 ----- 0.748 2.127 -0.331 RESID 62 (T): 3.351 -0.250 ----- 0.723 -0.705 0.392 RESID 63 (V): 2.717 -0.436 ----- 0.440 -0.941 -0.634 RESID 64 (N): -2.815 -0.864 ----- 0.731 -1.806 -0.046 RESID 65 (L): 7.192 -0.297 ----- 2.510 -1.506 -0.073 RESID 66 (W): -2.461 -0.471 ----- 0.654 -1.880 -0.227 RESID 67 (E): -0.328 -0.349 ----- 0.274 -0.037 -0.581 RESID 68 (V): -1.946 -0.395 ----- 0.492 0.255 -0.446 RESID 69 (E): 0.399 -0.115 ----- 0.537 2.356 -0.025 RESID 70 (H): -2.717 ----- ----- ----- ----- -0.036 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 64 Average Difference: -0.405 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 62 Average Difference: 0.101 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 68 Average Difference: -0.382 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 62 Average Difference: -0.031 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 64 Average Difference: -0.121 +/- 0.492 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 125.710 -0.608 RESID 2 (K): HA 4.790 4.790 5.518 -0.728 RESID 2 (K): CA 55.349 55.349 54.868 0.481 RESID 2 (K): CB 34.348 34.348 35.968 -1.621 RESID 2 (K): H 8.576 8.576 8.389 0.187 RESID 3 (T): N 118.344 118.344 114.654 3.690 RESID 3 (T): HA 4.431 4.431 4.211 0.220 RESID 3 (T): CA 58.999 58.999 60.646 -1.647 RESID 3 (T): CB 70.310 70.310 69.774 0.536 RESID 3 (T): H 8.411 8.411 8.225 0.186 RESID 4 (F): N 119.203 119.203 122.519 -3.316 RESID 4 (F): HA 5.265 5.265 4.710 0.555 RESID 4 (F): CA 55.599 55.599 56.172 -0.573 RESID 4 (F): CB 41.521 41.521 39.447 2.074 RESID 4 (F): H 7.738 7.738 8.126 -0.388 RESID 5 (A): N 125.356 125.356 127.095 -1.739 RESID 5 (A): HA 4.324 4.324 4.751 -0.427 RESID 5 (A): CA 52.714 52.714 51.219 1.495 RESID 5 (A): CB 19.937 19.937 19.452 0.485 RESID 5 (A): H 9.071 9.071 8.983 0.088 RESID 6 (L): N 126.309 126.309 124.348 1.961 RESID 6 (L): HA 4.508 4.508 4.753 -0.245 RESID 6 (L): CA 53.397 53.397 52.466 0.931 RESID 6 (L): CB 42.307 42.307 43.977 -1.670 RESID 6 (L): H 9.657 9.657 8.252 1.405 RESID 7 (Q): N 119.930 119.930 120.457 -0.527 RESID 7 (Q): HA 4.177 4.177 4.011 0.166 RESID 7 (Q): CA 57.510 57.510 58.009 -0.499 RESID 7 (Q): CB 27.938 27.938 28.933 -0.995 RESID 7 (Q): H 8.647 8.647 8.554 0.093 RESID 8 (G): N 117.081 117.081 113.414 3.667 RESID 8 (G): CA 45.345 45.345 45.474 -0.129 RESID 8 (G): H 9.812 9.812 8.806 1.006 RESID 9 (D): N 121.569 121.569 118.573 2.996 RESID 9 (D): HA 4.659 4.659 4.917 -0.258 RESID 9 (D): CA 55.639 55.639 53.535 2.104 RESID 9 (D): CB 42.127 42.127 41.306 0.821 RESID 9 (D): H 8.085 8.085 8.552 -0.467 RESID 10 (T): N 106.071 106.071 112.793 -6.722 RESID 10 (T): HA 4.984 4.984 4.379 0.605 RESID 10 (T): CA 58.309 58.309 61.663 -3.354 RESID 10 (T): CB 72.680 72.680 70.040 2.640 RESID 10 (T): H 6.920 6.920 7.522 -0.602 RESID 11 (L): N 122.591 122.591 119.912 2.679 RESID 11 (L): HA 4.131 4.131 3.972 0.159 RESID 11 (L): CA 58.327 58.327 58.542 -0.215 RESID 11 (L): CB 41.422 41.422 41.407 0.015 RESID 11 (L): H 9.621 9.621 8.530 1.091 RESID 12 (D): N 118.388 118.388 118.801 -0.413 RESID 12 (D): HA 4.141 4.141 4.370 -0.229 RESID 12 (D): CA 57.809 57.809 57.381 0.428 RESID 12 (D): CB 40.466 40.466 40.652 -0.186 RESID 12 (D): H 8.561 8.561 8.100 0.461 RESID 13 (A): N 121.142 121.142 121.748 -0.606 RESID 13 (A): HA 4.021 4.021 4.329 -0.308 RESID 13 (A): CA 55.237 55.237 54.436 0.801 RESID 13 (A): CB 18.509 18.509 19.457 -0.948 RESID 13 (A): H 7.870 7.870 7.680 0.190 RESID 14 (I): N 119.983 119.983 119.498 0.485 RESID 14 (I): HA 3.620 3.620 3.651 -0.031 RESID 14 (I): CA 66.066 66.066 65.988 0.078 RESID 14 (I): CB 38.623 38.623 37.906 0.717 RESID 14 (I): H 8.043 8.043 8.522 -0.479 RESID 15 (C): N 117.727 117.727 116.449 1.278 RESID 15 (C): HA 4.477 4.477 4.258 0.219 RESID 15 (C): CA 65.421 65.421 64.182 1.239 RESID 15 (C): CB 26.368 26.368 27.597 -1.229 RESID 15 (C): H 8.477 8.477 8.695 -0.218 RESID 16 (V): N 120.808 120.808 119.311 1.497 RESID 16 (V): HA 3.318 3.318 3.993 -0.675 RESID 16 (V): CA 67.598 67.598 65.684 1.914 RESID 16 (V): CB 31.383 31.383 31.590 -0.207 RESID 16 (V): H 8.477 8.477 8.092 0.385 RESID 17 (R): N 119.589 119.589 119.904 -0.315 RESID 17 (R): HA 3.936 3.936 4.186 -0.250 RESID 17 (R): CA 60.184 60.184 58.535 1.649 RESID 17 (R): CB 30.681 30.681 30.133 0.548 RESID 17 (R): H 7.963 7.963 8.319 -0.356 RESID 18 (Y): N 113.897 113.897 117.155 -3.258 RESID 18 (Y): HA 4.381 4.381 4.311 0.070 RESID 18 (Y): CA 61.111 61.111 60.276 0.835 RESID 18 (Y): CB 40.011 40.011 39.730 0.281 RESID 18 (Y): H 7.833 7.833 8.010 -0.177 RESID 19 (Y): N 115.270 115.270 114.297 0.973 RESID 19 (Y): HA 4.745 4.745 4.510 0.235 RESID 19 (Y): CA 58.340 58.340 58.711 -0.371 RESID 19 (Y): CB 39.890 39.890 39.557 0.333 RESID 19 (Y): H 8.936 8.936 7.679 1.257 RESID 20 (G): N 108.099 108.099 106.162 1.937 RESID 20 (G): CA 45.800 45.800 45.148 0.652 RESID 20 (G): H 7.921 7.921 8.575 -0.654 RESID 21 (R): N 115.116 115.116 117.449 -2.333 RESID 21 (R): HA 4.733 4.733 4.700 0.033 RESID 21 (R): CA 54.720 54.720 54.586 0.134 RESID 21 (R): CB 31.265 31.265 31.519 -0.254 RESID 21 (R): H 7.495 7.495 7.813 -0.318 RESID 22 (T): N 106.239 106.239 108.633 -2.394 RESID 22 (T): HA 4.320 4.320 4.487 -0.167 RESID 22 (T): CA 62.284 62.284 62.620 -0.335 RESID 22 (T): CB 69.292 69.292 70.065 -0.773 RESID 22 (T): H 8.162 8.162 8.341 -0.179 RESID 23 (E): N 126.964 126.964 122.261 4.703 RESID 23 (E): HA 4.165 4.165 4.170 -0.005 RESID 23 (E): CA 58.752 58.752 57.002 1.750 RESID 23 (E): CB 28.980 28.980 28.228 0.752 RESID 23 (E): H 8.543 8.543 8.113 0.430 RESID 24 (G): N 115.618 115.618 112.982 2.636 RESID 24 (G): CA 46.015 46.015 45.777 0.238 RESID 24 (G): H 9.112 9.112 8.633 0.479 RESID 25 (V): N 118.084 118.084 119.947 -1.863 RESID 25 (V): HA 4.004 4.004 3.939 0.065 RESID 25 (V): CA 63.479 63.479 64.648 -1.169 RESID 25 (V): CB 33.883 33.883 32.767 1.116 RESID 25 (V): H 7.860 7.860 7.228 0.632 RESID 26 (V): N 121.094 121.094 118.088 3.006 RESID 26 (V): HA 3.757 3.757 3.692 0.065 RESID 26 (V): CA 66.861 66.861 65.894 0.966 RESID 26 (V): CB 31.890 31.890 30.919 0.971 RESID 26 (V): H 8.101 8.101 8.052 0.049 RESID 27 (E): N 119.186 119.186 119.378 -0.192 RESID 27 (E): HA 3.982 3.982 4.037 -0.055 RESID 27 (E): CA 60.660 60.660 59.517 1.143 RESID 27 (E): CB 28.456 28.456 28.731 -0.275 RESID 27 (E): H 8.910 8.910 8.837 0.073 RESID 28 (T): N 117.846 117.846 117.043 0.803 RESID 28 (T): HA 3.980 3.980 4.113 -0.133 RESID 28 (T): CA 66.119 66.119 66.539 -0.420 RESID 28 (T): CB 68.459 68.459 68.633 -0.174 RESID 28 (T): H 7.502 7.502 7.931 -0.429 RESID 29 (V): N 123.919 123.919 121.668 2.251 RESID 29 (V): HA 3.427 3.427 3.639 -0.212 RESID 29 (V): CA 67.399 67.399 66.512 0.887 RESID 29 (V): CB 31.565 31.565 31.050 0.515 RESID 29 (V): H 8.025 8.025 7.571 0.454 RESID 30 (L): N 122.820 122.820 119.792 3.028 RESID 30 (L): HA 3.975 3.975 4.094 -0.119 RESID 30 (L): CA 58.952 58.952 57.816 1.136 RESID 30 (L): CB 41.460 41.460 41.592 -0.132 RESID 30 (L): H 8.971 8.971 8.118 0.853 RESID 31 (A): N 120.021 120.021 120.124 -0.103 RESID 31 (A): HA 4.098 4.098 4.119 -0.021 RESID 31 (A): CA 54.571 54.571 54.592 -0.021 RESID 31 (A): CB 17.915 17.915 18.676 -0.761 RESID 31 (A): H 7.652 7.652 7.513 0.139 RESID 32 (A): N 117.285 117.285 118.526 -1.241 RESID 32 (A): HA 4.394 4.394 4.452 -0.058 RESID 32 (A): CA 52.024 52.024 52.741 -0.717 RESID 32 (A): CB 19.367 19.367 20.140 -0.773 RESID 32 (A): H 7.278 7.278 7.579 -0.301 RESID 33 (N): N 116.716 116.716 116.724 -0.008 RESID 33 (N): HA 5.186 5.186 5.188 -0.002 RESID 33 (N): CA 51.229 51.229 51.022 0.207 RESID 33 (N): CB 42.413 42.413 40.715 1.698 RESID 33 (N): H 7.536 7.536 8.087 -0.551 RESID 34 (P): HA 4.487 4.487 4.522 -0.035 RESID 34 (P): CA 64.760 64.760 63.998 0.762 RESID 34 (P): CB 31.414 31.414 32.084 -0.670 RESID 35 (G): N 110.626 110.626 111.388 -0.762 RESID 35 (G): CA 45.640 45.640 45.102 0.538 RESID 35 (G): H 8.911 8.911 8.651 0.260 RESID 36 (L): N 121.614 121.614 122.166 -0.552 RESID 36 (L): HA 4.247 4.247 4.362 -0.115 RESID 36 (L): CA 56.724 56.724 56.876 -0.152 RESID 36 (L): CB 41.981 41.981 41.464 0.517 RESID 36 (L): H 7.974 7.974 7.493 0.481 RESID 37 (A): N 120.690 120.690 121.701 -1.011 RESID 37 (A): HA 4.143 4.143 4.060 0.083 RESID 37 (A): CA 54.442 54.442 54.692 -0.250 RESID 37 (A): CB 18.998 18.998 18.599 0.399 RESID 37 (A): H 8.215 8.215 8.271 -0.056 RESID 38 (E): N 115.505 115.505 116.528 -1.023 RESID 38 (E): HA 4.291 4.291 4.284 0.007 RESID 38 (E): CA 56.988 56.988 56.524 0.464 RESID 38 (E): CB 29.839 29.839 29.043 0.797 RESID 38 (E): H 7.982 7.982 8.259 -0.277 RESID 39 (L): N 119.888 119.888 120.069 -0.181 RESID 39 (L): HA 4.269 4.269 4.085 0.184 RESID 39 (L): CA 55.940 55.940 56.221 -0.281 RESID 39 (L): CB 42.308 42.308 42.557 -0.249 RESID 39 (L): H 7.760 7.760 7.430 0.330 RESID 40 (G): N 105.788 105.788 105.742 0.046 RESID 40 (G): CA 44.450 44.450 44.492 -0.042 RESID 40 (G): H 7.863 7.863 7.645 0.218 RESID 41 (A): N 120.963 120.963 123.413 -2.450 RESID 41 (A): HA 4.181 4.181 4.347 -0.166 RESID 41 (A): CA 54.089 54.089 51.848 2.241 RESID 41 (A): CB 19.421 19.421 19.286 0.135 RESID 41 (A): H 7.956 7.956 8.239 -0.283 RESID 42 (V): N 116.969 116.969 119.998 -3.029 RESID 42 (V): HA 4.206 4.206 3.966 0.240 RESID 42 (V): CA 61.658 61.658 62.659 -1.001 RESID 42 (V): CB 32.330 32.330 32.506 -0.176 RESID 42 (V): H 7.848 7.848 8.086 -0.238 RESID 43 (L): N 129.206 129.206 128.470 0.736 RESID 43 (L): HA 4.471 4.471 4.488 -0.017 RESID 43 (L): CA 52.410 52.410 53.231 -0.821 RESID 43 (L): CB 42.204 42.204 41.021 1.183 RESID 43 (L): H 8.764 8.764 8.420 0.344 RESID 44 (P): HA 4.430 4.430 4.460 -0.030 RESID 44 (P): CA 62.426 62.426 62.599 -0.173 RESID 44 (P): CB 31.857 31.857 32.033 -0.176 RESID 45 (H): N 126.707 126.707 120.578 6.129 RESID 45 (H): HA 4.017 4.017 4.539 -0.522 RESID 45 (H): CA 57.747 57.747 56.647 1.100 RESID 45 (H): CB 31.007 31.007 28.358 2.648 RESID 45 (H): H 8.880 8.880 8.622 0.258 RESID 46 (G): N 115.148 115.148 112.794 2.354 RESID 46 (G): CA 45.091 45.091 44.904 0.188 RESID 46 (G): H 9.143 9.143 8.511 0.632 RESID 47 (T): N 117.455 117.455 120.628 -3.173 RESID 47 (T): HA 3.919 3.919 4.484 -0.565 RESID 47 (T): CA 65.329 65.329 63.010 2.319 RESID 47 (T): CB 70.171 70.171 69.233 0.938 RESID 47 (T): H 7.680 7.680 7.936 -0.256 RESID 48 (A): N 131.425 131.425 131.184 0.241 RESID 48 (A): HA 4.468 4.468 4.824 -0.356 RESID 48 (A): CA 52.054 52.054 51.512 0.542 RESID 48 (A): CB 19.536 19.536 20.052 -0.516 RESID 48 (A): H 8.777 8.777 8.753 0.024 RESID 49 (V): N 122.720 122.720 121.005 1.715 RESID 49 (V): HA 3.958 3.958 4.278 -0.320 RESID 49 (V): CA 61.422 61.422 61.251 0.171 RESID 49 (V): CB 34.974 34.974 36.484 -1.510 RESID 49 (V): H 8.564 8.564 8.315 0.249 RESID 50 (E): N 129.105 129.105 125.701 3.404 RESID 50 (E): HA 4.328 4.328 4.337 -0.009 RESID 50 (E): CA 55.869 55.869 56.150 -0.281 RESID 50 (E): CB 29.777 29.777 30.629 -0.852 RESID 50 (E): H 9.632 9.632 8.520 1.112 RESID 51 (L): N 126.085 126.085 128.237 -2.152 RESID 51 (L): HA 4.944 4.944 4.832 0.112 RESID 51 (L): CA 50.984 50.984 51.812 -0.828 RESID 51 (L): CB 40.919 40.919 40.991 -0.072 RESID 51 (L): H 8.474 8.474 8.764 -0.290 RESID 52 (P): HA 4.492 4.492 4.530 -0.038 RESID 52 (P): CA 62.130 62.130 63.281 -1.151 RESID 52 (P): CB 32.587 32.587 32.213 0.374 RESID 53 (D): N 120.950 120.950 118.048 2.902 RESID 53 (D): HA 4.675 4.675 4.395 0.280 RESID 53 (D): CA 55.120 55.120 55.521 -0.401 RESID 53 (D): CB 40.490 40.490 40.345 0.145 RESID 53 (D): H 8.737 8.737 8.571 0.166 RESID 54 (V): N 121.459 121.459 118.834 2.625 RESID 54 (V): HA 4.197 4.197 4.321 -0.124 RESID 54 (V): CA 62.030 62.030 61.382 0.648 RESID 54 (V): CB 33.327 33.327 32.838 0.489 RESID 54 (V): H 8.161 8.161 7.828 0.333 RESID 55 (Q): N 124.703 124.703 124.018 0.685 RESID 55 (Q): HA 4.431 4.431 4.635 -0.204 RESID 55 (Q): CA 56.109 56.109 54.782 1.327 RESID 55 (Q): CB 29.484 29.484 29.927 -0.444 RESID 55 (Q): H 8.623 8.623 8.213 0.410 RESID 56 (T): HA 4.332 4.332 3.966 0.366 RESID 56 (T): CA 61.688 61.688 61.930 -0.242 RESID 56 (T): CB 69.969 69.969 67.418 2.551 RESID 57 (A): N 127.534 127.534 123.611 3.923 RESID 57 (A): HA 4.653 4.653 4.602 0.051 RESID 57 (A): CA 50.572 50.572 50.196 0.376 RESID 57 (A): CB 18.397 18.397 20.747 -2.350 RESID 57 (A): H 8.277 8.277 7.698 0.579 RESID 58 (P): HA 4.484 4.484 4.479 0.005 RESID 58 (P): CA 62.410 62.410 62.974 -0.564 RESID 58 (P): CB 32.030 32.030 31.419 0.611 RESID 59 (V): N 120.618 120.618 123.912 -3.294 RESID 59 (V): HA 4.067 4.067 3.843 0.224 RESID 59 (V): CA 62.396 62.396 63.127 -0.731 RESID 59 (V): CB 32.832 32.832 32.839 -0.007 RESID 59 (V): H 8.219 8.219 8.541 -0.322 RESID 60 (A): N 127.858 127.858 129.918 -2.060 RESID 60 (A): HA 4.322 4.322 4.561 -0.239 RESID 60 (A): CA 52.641 52.641 51.678 0.963 RESID 60 (A): CB 19.368 19.368 20.284 -0.916 RESID 60 (A): H 8.399 8.399 8.201 0.198 RESID 61 (E): N 120.215 120.215 119.198 1.017 RESID 61 (E): HA 4.305 4.305 4.619 -0.314 RESID 61 (E): CA 56.778 56.778 56.477 0.301 RESID 61 (E): CB 30.357 30.357 28.786 1.571 RESID 61 (E): H 8.405 8.405 8.536 -0.131 RESID 62 (T): N 115.392 115.392 115.350 0.042 RESID 62 (T): HA 4.327 4.327 4.533 -0.206 RESID 62 (T): CA 61.984 61.984 61.853 0.131 RESID 62 (T): CB 69.856 69.856 70.330 -0.474 RESID 62 (T): H 8.166 8.166 7.765 0.401 RESID 63 (V): N 122.511 122.511 121.666 0.845 RESID 63 (V): HA 4.047 4.047 4.340 -0.293 RESID 63 (V): CA 62.272 62.272 62.052 0.220 RESID 63 (V): CB 32.853 32.853 34.376 -1.523 RESID 63 (V): H 8.099 8.099 8.266 -0.167 RESID 64 (N): N 122.642 122.642 124.312 -1.670 RESID 64 (N): HA 4.623 4.623 5.495 -0.872 RESID 64 (N): CA 52.901 52.901 52.441 0.460 RESID 64 (N): CB 38.541 38.541 40.501 -1.960 RESID 64 (N): H 8.471 8.471 8.637 -0.166 RESID 65 (L): N 123.365 123.365 117.501 5.864 RESID 65 (L): HA 4.164 4.164 4.593 -0.429 RESID 65 (L): CA 56.164 56.164 54.055 2.109 RESID 65 (L): CB 41.989 41.989 44.550 -2.561 RESID 65 (L): H 8.226 8.226 8.208 0.018 RESID 66 (W): N 119.270 119.270 124.060 -4.790 RESID 66 (W): HA 4.644 4.644 4.848 -0.204 RESID 66 (W): CA 57.818 57.818 56.906 0.913 RESID 66 (W): CB 29.145 29.145 29.276 -0.131 RESID 66 (W): H 7.886 7.886 8.435 -0.549 RESID 67 (E): N 121.087 121.087 123.588 -2.501 RESID 67 (E): HA 4.224 4.224 4.539 -0.315 RESID 67 (E): CA 56.983 56.983 56.078 0.905 RESID 67 (E): CB 30.211 30.211 29.916 0.294 RESID 67 (E): H 7.982 7.982 8.717 -0.735 RESID 68 (V): N 119.603 119.603 120.026 -0.423 RESID 68 (V): HA 3.987 3.987 4.319 -0.332 RESID 68 (V): CA 62.829 62.829 62.271 0.558 RESID 68 (V): CB 32.734 32.734 32.480 0.254 RESID 68 (V): H 7.836 7.836 7.928 -0.092 RESID 69 (E): N 122.754 122.754 121.332 1.422 RESID 69 (E): HA 4.183 4.183 4.165 0.018 RESID 69 (E): CA 56.886 56.886 56.927 -0.041 RESID 69 (E): CB 30.236 30.236 29.198 1.038 RESID 69 (E): H 8.287 8.287 8.208 0.079 RESID 70 (H): N 119.727 119.727 123.214 -3.487 RESID 70 (H): H 8.145 8.145 8.539 -0.394 N HA C CA CB H RESID 3 (T): 3.690 0.220 ----- -1.647 0.536 0.186 RESID 4 (F): -3.316 0.555 ----- -0.573 2.074 -0.388 RESID 5 (A): -1.739 -0.427 ----- 1.495 0.485 0.088 RESID 6 (L): 1.961 -0.245 ----- 0.931 -1.670 1.405 RESID 7 (Q): -0.527 0.166 ----- -0.499 -0.995 0.093 RESID 8 (G): 3.667 ----- ----- -0.129 ----- 1.006 RESID 9 (D): 2.996 -0.258 ----- 2.104 0.821 -0.467 RESID 10 (T): -6.722 0.605 ----- -3.354 2.640 -0.602 RESID 11 (L): 2.679 0.159 ----- -0.215 0.015 1.091 RESID 12 (D): -0.413 -0.229 ----- 0.428 -0.186 0.461 RESID 13 (A): -0.606 -0.308 ----- 0.801 -0.948 0.190 RESID 14 (I): 0.485 -0.031 ----- 0.078 0.717 -0.479 RESID 15 (C): 1.278 0.219 ----- 1.239 -1.229 -0.218 RESID 16 (V): 1.497 -0.675 ----- 1.914 -0.207 0.385 RESID 17 (R): -0.315 -0.250 ----- 1.649 0.548 -0.356 RESID 18 (Y): -3.258 0.070 ----- 0.835 0.281 -0.177 RESID 19 (Y): 0.973 0.235 ----- -0.371 0.333 1.257 RESID 20 (G): 1.937 ----- ----- 0.652 ----- -0.654 RESID 21 (R): -2.333 0.033 ----- 0.134 -0.254 -0.318 RESID 22 (T): -2.394 -0.167 ----- -0.335 -0.773 -0.179 RESID 23 (E): 4.703 -0.005 ----- 1.750 0.752 0.430 RESID 24 (G): 2.636 ----- ----- 0.238 ----- 0.479 RESID 25 (V): -1.863 0.065 ----- -1.169 1.116 0.632 RESID 26 (V): 3.006 0.065 ----- 0.966 0.971 0.049 RESID 27 (E): -0.192 -0.055 ----- 1.143 -0.275 0.073 RESID 28 (T): 0.803 -0.133 ----- -0.420 -0.174 -0.429 RESID 29 (V): 2.251 -0.212 ----- 0.887 0.515 0.454 RESID 30 (L): 3.028 -0.119 ----- 1.136 -0.132 0.853 RESID 31 (A): -0.103 -0.021 ----- -0.021 -0.761 0.139 RESID 32 (A): -1.241 -0.058 ----- -0.717 -0.773 -0.301 RESID 33 (N): -0.008 -0.002 ----- 0.207 1.698 -0.551 RESID 34 (P): ----- -0.035 ----- 0.762 -0.670 ----- RESID 35 (G): -0.762 ----- ----- 0.538 ----- 0.260 RESID 36 (L): -0.552 -0.115 ----- -0.152 0.517 0.481 RESID 37 (A): -1.011 0.083 ----- -0.250 0.399 -0.056 RESID 38 (E): -1.023 0.007 ----- 0.464 0.797 -0.277 RESID 39 (L): -0.181 0.184 ----- -0.281 -0.249 0.330 RESID 40 (G): 0.046 ----- ----- -0.042 ----- 0.218 RESID 41 (A): -2.450 -0.166 ----- 2.241 0.135 -0.283 RESID 42 (V): -3.029 0.240 ----- -1.001 -0.176 -0.238 RESID 43 (L): 0.736 -0.017 ----- -0.821 1.183 0.344 RESID 44 (P): ----- -0.030 ----- -0.173 -0.176 ----- RESID 45 (H): 6.129 -0.522 ----- 1.100 2.648 0.258 RESID 46 (G): 2.354 ----- ----- 0.188 ----- 0.632 RESID 47 (T): -3.173 -0.565 ----- 2.319 0.938 -0.256 RESID 48 (A): 0.241 -0.356 ----- 0.542 -0.516 0.024 RESID 49 (V): 1.715 -0.320 ----- 0.171 -1.510 0.249 RESID 50 (E): 3.404 -0.009 ----- -0.281 -0.852 1.112 RESID 51 (L): -2.152 0.112 ----- -0.828 -0.072 -0.290 RESID 52 (P): ----- -0.038 ----- -1.151 0.374 ----- RESID 53 (D): 2.902 0.280 ----- -0.401 0.145 0.166 RESID 54 (V): 2.625 -0.124 ----- 0.648 0.489 0.333 RESID 55 (Q): 0.685 -0.204 ----- 1.327 -0.444 0.410 RESID 56 (T): ----- 0.366 ----- -0.242 2.551 ----- RESID 57 (A): 3.923 0.051 ----- 0.376 -2.350 0.579 RESID 58 (P): ----- 0.005 ----- -0.564 0.611 ----- RESID 59 (V): -3.294 0.224 ----- -0.731 -0.007 -0.322 RESID 60 (A): -2.060 -0.239 ----- 0.963 -0.916 0.198 RESID 61 (E): 1.017 -0.314 ----- 0.301 1.571 -0.131 RESID 62 (T): 0.042 -0.206 ----- 0.131 -0.474 0.401 RESID 63 (V): 0.845 -0.293 ----- 0.220 -1.523 -0.167 RESID 64 (N): -1.670 -0.872 ----- 0.460 -1.960 -0.166 RESID 65 (L): 5.864 -0.429 ----- 2.109 -2.561 0.018 RESID 66 (W): -4.790 -0.204 ----- 0.913 -0.131 -0.549 RESID 67 (E): -2.501 -0.315 ----- 0.905 0.294 -0.735 RESID 68 (V): -0.423 -0.332 ----- 0.558 0.254 -0.092 RESID 69 (E): 1.422 0.018 ----- -0.041 1.038 0.079 RESID 70 (H): -3.487 ----- ----- ----- ----- -0.394 DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 64 Average Difference: -0.208 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 62 Average Difference: 0.091 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 68 Average Difference: -0.293 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 62 Average Difference: -0.046 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 64 Average Difference: -0.101 +/- 0.478 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 121.775 3.327 RESID 2 (K): HA 4.790 4.790 5.454 -0.664 RESID 2 (K): CA 55.349 55.349 54.862 0.486 RESID 2 (K): CB 34.348 34.348 36.449 -2.101 RESID 2 (K): H 8.576 8.576 8.030 0.546 RESID 3 (T): N 118.344 118.344 115.259 3.085 RESID 3 (T): HA 4.431 4.431 4.240 0.191 RESID 3 (T): CA 58.999 58.999 60.297 -1.298 RESID 3 (T): CB 70.310 70.310 70.216 0.094 RESID 3 (T): H 8.411 8.411 8.013 0.398 RESID 4 (F): N 119.203 119.203 122.194 -2.991 RESID 4 (F): HA 5.265 5.265 4.698 0.567 RESID 4 (F): CA 55.599 55.599 55.952 -0.353 RESID 4 (F): CB 41.521 41.521 39.314 2.207 RESID 4 (F): H 7.738 7.738 8.082 -0.344 RESID 5 (A): N 125.356 125.356 127.532 -2.176 RESID 5 (A): HA 4.324 4.324 4.797 -0.473 RESID 5 (A): CA 52.714 52.714 51.333 1.381 RESID 5 (A): CB 19.937 19.937 18.992 0.945 RESID 5 (A): H 9.071 9.071 8.933 0.138 RESID 6 (L): N 126.309 126.309 125.464 0.845 RESID 6 (L): HA 4.508 4.508 4.650 -0.142 RESID 6 (L): CA 53.397 53.397 53.145 0.252 RESID 6 (L): CB 42.307 42.307 44.444 -2.138 RESID 6 (L): H 9.657 9.657 7.968 1.689 RESID 7 (Q): N 119.930 119.930 121.393 -1.463 RESID 7 (Q): HA 4.177 4.177 4.068 0.109 RESID 7 (Q): CA 57.510 57.510 57.845 -0.335 RESID 7 (Q): CB 27.938 27.938 28.686 -0.747 RESID 7 (Q): H 8.647 8.647 8.791 -0.144 RESID 8 (G): N 117.081 117.081 113.997 3.084 RESID 8 (G): CA 45.345 45.345 45.595 -0.250 RESID 8 (G): H 9.812 9.812 8.972 0.840 RESID 9 (D): N 121.569 121.569 118.911 2.658 RESID 9 (D): HA 4.659 4.659 4.943 -0.284 RESID 9 (D): CA 55.639 55.639 53.500 2.139 RESID 9 (D): CB 42.127 42.127 41.520 0.607 RESID 9 (D): H 8.085 8.085 8.591 -0.506 RESID 10 (T): N 106.071 106.071 110.224 -4.153 RESID 10 (T): HA 4.984 4.984 4.388 0.596 RESID 10 (T): CA 58.309 58.309 60.523 -2.214 RESID 10 (T): CB 72.680 72.680 70.938 1.742 RESID 10 (T): H 6.920 6.920 7.442 -0.522 RESID 11 (L): N 122.591 122.591 119.847 2.744 RESID 11 (L): HA 4.131 4.131 3.976 0.155 RESID 11 (L): CA 58.327 58.327 58.487 -0.160 RESID 11 (L): CB 41.422 41.422 41.436 -0.014 RESID 11 (L): H 9.621 9.621 8.770 0.851 RESID 12 (D): N 118.388 118.388 118.721 -0.333 RESID 12 (D): HA 4.141 4.141 4.368 -0.227 RESID 12 (D): CA 57.809 57.809 56.881 0.928 RESID 12 (D): CB 40.466 40.466 40.708 -0.242 RESID 12 (D): H 8.561 8.561 8.179 0.382 RESID 13 (A): N 121.142 121.142 120.383 0.759 RESID 13 (A): HA 4.021 4.021 4.279 -0.258 RESID 13 (A): CA 55.237 55.237 54.084 1.153 RESID 13 (A): CB 18.509 18.509 19.457 -0.948 RESID 13 (A): H 7.870 7.870 7.558 0.312 RESID 14 (I): N 119.983 119.983 119.618 0.365 RESID 14 (I): HA 3.620 3.620 3.624 -0.004 RESID 14 (I): CA 66.066 66.066 65.663 0.403 RESID 14 (I): CB 38.623 38.623 37.857 0.766 RESID 14 (I): H 8.043 8.043 8.575 -0.532 RESID 15 (C): N 117.727 117.727 116.846 0.881 RESID 15 (C): HA 4.477 4.477 4.210 0.267 RESID 15 (C): CA 65.421 65.421 64.477 0.944 RESID 15 (C): CB 26.368 26.368 27.488 -1.120 RESID 15 (C): H 8.477 8.477 8.607 -0.130 RESID 16 (V): N 120.808 120.808 119.552 1.256 RESID 16 (V): HA 3.318 3.318 3.885 -0.567 RESID 16 (V): CA 67.598 67.598 66.079 1.519 RESID 16 (V): CB 31.383 31.383 31.968 -0.585 RESID 16 (V): H 8.477 8.477 8.162 0.315 RESID 17 (R): N 119.589 119.589 119.590 -0.001 RESID 17 (R): HA 3.936 3.936 4.187 -0.251 RESID 17 (R): CA 60.184 60.184 58.610 1.574 RESID 17 (R): CB 30.681 30.681 30.203 0.478 RESID 17 (R): H 7.963 7.963 8.067 -0.104 RESID 18 (Y): N 113.897 113.897 118.137 -4.240 RESID 18 (Y): HA 4.381 4.381 4.366 0.015 RESID 18 (Y): CA 61.111 61.111 60.020 1.091 RESID 18 (Y): CB 40.011 40.011 39.629 0.382 RESID 18 (Y): H 7.833 7.833 8.158 -0.325 RESID 19 (Y): N 115.270 115.270 115.881 -0.611 RESID 19 (Y): HA 4.745 4.745 4.644 0.101 RESID 19 (Y): CA 58.340 58.340 58.831 -0.491 RESID 19 (Y): CB 39.890 39.890 39.269 0.621 RESID 19 (Y): H 8.936 8.936 7.607 1.329 RESID 20 (G): N 108.099 108.099 106.533 1.566 RESID 20 (G): CA 45.800 45.800 44.949 0.851 RESID 20 (G): H 7.921 7.921 8.388 -0.467 RESID 21 (R): N 115.116 115.116 117.571 -2.455 RESID 21 (R): HA 4.733 4.733 4.679 0.054 RESID 21 (R): CA 54.720 54.720 54.527 0.193 RESID 21 (R): CB 31.265 31.265 31.541 -0.276 RESID 21 (R): H 7.495 7.495 7.819 -0.324 RESID 22 (T): N 106.239 106.239 109.545 -3.306 RESID 22 (T): HA 4.320 4.320 4.421 -0.101 RESID 22 (T): CA 62.284 62.284 62.364 -0.080 RESID 22 (T): CB 69.292 69.292 70.075 -0.783 RESID 22 (T): H 8.162 8.162 8.312 -0.150 RESID 23 (E): N 126.964 126.964 122.716 4.248 RESID 23 (E): HA 4.165 4.165 4.038 0.127 RESID 23 (E): CA 58.752 58.752 57.189 1.563 RESID 23 (E): CB 28.980 28.980 28.974 0.006 RESID 23 (E): H 8.543 8.543 8.261 0.282 RESID 24 (G): N 115.618 115.618 113.738 1.880 RESID 24 (G): CA 46.015 46.015 45.615 0.400 RESID 24 (G): H 9.112 9.112 8.682 0.430 RESID 25 (V): N 118.084 118.084 121.524 -3.440 RESID 25 (V): HA 4.004 4.004 3.847 0.157 RESID 25 (V): CA 63.479 63.479 65.317 -1.838 RESID 25 (V): CB 33.883 33.883 32.355 1.528 RESID 25 (V): H 7.860 7.860 7.299 0.561 RESID 26 (V): N 121.094 121.094 117.673 3.421 RESID 26 (V): HA 3.757 3.757 3.731 0.026 RESID 26 (V): CA 66.861 66.861 66.187 0.674 RESID 26 (V): CB 31.890 31.890 31.242 0.648 RESID 26 (V): H 8.101 8.101 7.955 0.146 RESID 27 (E): N 119.186 119.186 118.674 0.512 RESID 27 (E): HA 3.982 3.982 4.103 -0.121 RESID 27 (E): CA 60.660 60.660 59.050 1.610 RESID 27 (E): CB 28.456 28.456 28.710 -0.254 RESID 27 (E): H 8.910 8.910 8.798 0.112 RESID 28 (T): N 117.846 117.846 117.191 0.655 RESID 28 (T): HA 3.980 3.980 4.041 -0.061 RESID 28 (T): CA 66.119 66.119 65.961 0.158 RESID 28 (T): CB 68.459 68.459 68.838 -0.379 RESID 28 (T): H 7.502 7.502 7.809 -0.307 RESID 29 (V): N 123.919 123.919 122.417 1.502 RESID 29 (V): HA 3.427 3.427 3.703 -0.276 RESID 29 (V): CA 67.399 67.399 65.500 1.899 RESID 29 (V): CB 31.565 31.565 30.788 0.777 RESID 29 (V): H 8.025 8.025 7.601 0.424 RESID 30 (L): N 122.820 122.820 118.638 4.182 RESID 30 (L): HA 3.975 3.975 3.943 0.032 RESID 30 (L): CA 58.952 58.952 57.695 1.257 RESID 30 (L): CB 41.460 41.460 41.466 -0.006 RESID 30 (L): H 8.971 8.971 7.888 1.083 RESID 31 (A): N 120.021 120.021 119.201 0.820 RESID 31 (A): HA 4.098 4.098 4.106 -0.008 RESID 31 (A): CA 54.571 54.571 54.406 0.165 RESID 31 (A): CB 17.915 17.915 18.165 -0.250 RESID 31 (A): H 7.652 7.652 7.441 0.211 RESID 32 (A): N 117.285 117.285 120.903 -3.618 RESID 32 (A): HA 4.394 4.394 4.189 0.205 RESID 32 (A): CA 52.024 52.024 53.479 -1.455 RESID 32 (A): CB 19.367 19.367 19.819 -0.452 RESID 32 (A): H 7.278 7.278 7.676 -0.398 RESID 33 (N): N 116.716 116.716 116.914 -0.198 RESID 33 (N): HA 5.186 5.186 5.156 0.030 RESID 33 (N): CA 51.229 51.229 50.951 0.278 RESID 33 (N): CB 42.413 42.413 40.046 2.367 RESID 33 (N): H 7.536 7.536 8.148 -0.612 RESID 34 (P): HA 4.487 4.487 4.637 -0.150 RESID 34 (P): CA 64.760 64.760 63.891 0.870 RESID 34 (P): CB 31.414 31.414 32.154 -0.740 RESID 35 (G): N 110.626 110.626 109.670 0.956 RESID 35 (G): CA 45.640 45.640 45.180 0.460 RESID 35 (G): H 8.911 8.911 8.462 0.449 RESID 36 (L): N 121.614 121.614 123.779 -2.165 RESID 36 (L): HA 4.247 4.247 4.103 0.144 RESID 36 (L): CA 56.724 56.724 57.464 -0.740 RESID 36 (L): CB 41.981 41.981 41.001 0.980 RESID 36 (L): H 7.974 7.974 7.577 0.397 RESID 37 (A): N 120.690 120.690 117.654 3.036 RESID 37 (A): HA 4.143 4.143 3.984 0.159 RESID 37 (A): CA 54.442 54.442 54.544 -0.102 RESID 37 (A): CB 18.998 18.998 18.488 0.510 RESID 37 (A): H 8.215 8.215 8.446 -0.231 RESID 38 (E): N 115.505 115.505 116.298 -0.793 RESID 38 (E): HA 4.291 4.291 4.231 0.060 RESID 38 (E): CA 56.988 56.988 56.879 0.109 RESID 38 (E): CB 29.839 29.839 29.649 0.190 RESID 38 (E): H 7.982 7.982 7.748 0.234 RESID 39 (L): N 119.888 119.888 120.127 -0.239 RESID 39 (L): HA 4.269 4.269 4.020 0.249 RESID 39 (L): CA 55.940 55.940 56.757 -0.817 RESID 39 (L): CB 42.308 42.308 42.525 -0.217 RESID 39 (L): H 7.760 7.760 7.676 0.084 RESID 40 (G): N 105.788 105.788 103.751 2.037 RESID 40 (G): CA 44.450 44.450 44.593 -0.143 RESID 40 (G): H 7.863 7.863 7.505 0.358 RESID 41 (A): N 120.963 120.963 122.316 -1.353 RESID 41 (A): HA 4.181 4.181 4.591 -0.410 RESID 41 (A): CA 54.089 54.089 52.518 1.571 RESID 41 (A): CB 19.421 19.421 19.195 0.226 RESID 41 (A): H 7.956 7.956 8.263 -0.307 RESID 42 (V): N 116.969 116.969 121.191 -4.222 RESID 42 (V): HA 4.206 4.206 4.146 0.060 RESID 42 (V): CA 61.658 61.658 61.339 0.319 RESID 42 (V): CB 32.330 32.330 32.996 -0.666 RESID 42 (V): H 7.848 7.848 7.879 -0.031 RESID 43 (L): N 129.206 129.206 127.855 1.351 RESID 43 (L): HA 4.471 4.471 4.600 -0.129 RESID 43 (L): CA 52.410 52.410 52.705 -0.295 RESID 43 (L): CB 42.204 42.204 41.367 0.837 RESID 43 (L): H 8.764 8.764 8.256 0.508 RESID 44 (P): HA 4.430 4.430 4.476 -0.046 RESID 44 (P): CA 62.426 62.426 62.663 -0.236 RESID 44 (P): CB 31.857 31.857 31.855 0.002 RESID 45 (H): N 126.707 126.707 121.062 5.645 RESID 45 (H): HA 4.017 4.017 4.436 -0.418 RESID 45 (H): CA 57.747 57.747 56.839 0.908 RESID 45 (H): CB 31.007 31.007 29.231 1.776 RESID 45 (H): H 8.880 8.880 8.552 0.328 RESID 46 (G): N 115.148 115.148 113.098 2.050 RESID 46 (G): CA 45.091 45.091 44.703 0.388 RESID 46 (G): H 9.143 9.143 8.761 0.382 RESID 47 (T): N 117.455 117.455 120.843 -3.388 RESID 47 (T): HA 3.919 3.919 4.470 -0.551 RESID 47 (T): CA 65.329 65.329 62.537 2.792 RESID 47 (T): CB 70.171 70.171 68.917 1.254 RESID 47 (T): H 7.680 7.680 7.724 -0.044 RESID 48 (A): N 131.425 131.425 130.825 0.600 RESID 48 (A): HA 4.468 4.468 4.749 -0.281 RESID 48 (A): CA 52.054 52.054 51.930 0.124 RESID 48 (A): CB 19.536 19.536 19.898 -0.362 RESID 48 (A): H 8.777 8.777 8.684 0.093 RESID 49 (V): N 122.720 122.720 120.455 2.265 RESID 49 (V): HA 3.958 3.958 4.224 -0.266 RESID 49 (V): CA 61.422 61.422 61.302 0.120 RESID 49 (V): CB 34.974 34.974 36.104 -1.130 RESID 49 (V): H 8.564 8.564 8.212 0.352 RESID 50 (E): N 129.105 129.105 127.441 1.664 RESID 50 (E): HA 4.328 4.328 4.173 0.155 RESID 50 (E): CA 55.869 55.869 56.706 -0.837 RESID 50 (E): CB 29.777 29.777 30.342 -0.565 RESID 50 (E): H 9.632 9.632 8.612 1.020 RESID 51 (L): N 126.085 126.085 128.127 -2.042 RESID 51 (L): HA 4.944 4.944 4.780 0.164 RESID 51 (L): CA 50.984 50.984 51.738 -0.754 RESID 51 (L): CB 40.919 40.919 41.565 -0.646 RESID 51 (L): H 8.474 8.474 8.279 0.195 RESID 52 (P): HA 4.492 4.492 4.577 -0.085 RESID 52 (P): CA 62.130 62.130 62.738 -0.608 RESID 52 (P): CB 32.587 32.587 32.202 0.385 RESID 53 (D): N 120.950 120.950 118.096 2.854 RESID 53 (D): HA 4.675 4.675 4.403 0.272 RESID 53 (D): CA 55.120 55.120 55.566 -0.446 RESID 53 (D): CB 40.490 40.490 40.183 0.307 RESID 53 (D): H 8.737 8.737 8.636 0.101 RESID 54 (V): N 121.459 121.459 118.714 2.745 RESID 54 (V): HA 4.197 4.197 4.383 -0.186 RESID 54 (V): CA 62.030 62.030 61.317 0.713 RESID 54 (V): CB 33.327 33.327 33.617 -0.290 RESID 54 (V): H 8.161 8.161 8.036 0.125 RESID 55 (Q): N 124.703 124.703 123.313 1.390 RESID 55 (Q): HA 4.431 4.431 4.575 -0.144 RESID 55 (Q): CA 56.109 56.109 55.014 1.095 RESID 55 (Q): CB 29.484 29.484 29.207 0.277 RESID 55 (Q): H 8.623 8.623 8.350 0.273 RESID 56 (T): HA 4.332 4.332 4.095 0.237 RESID 56 (T): CA 61.688 61.688 63.424 -1.736 RESID 56 (T): CB 69.969 69.969 69.023 0.946 RESID 57 (A): N 127.534 127.534 124.680 2.854 RESID 57 (A): HA 4.653 4.653 4.644 0.010 RESID 57 (A): CA 50.572 50.572 50.822 -0.250 RESID 57 (A): CB 18.397 18.397 20.141 -1.744 RESID 57 (A): H 8.277 8.277 8.101 0.176 RESID 58 (P): HA 4.484 4.484 4.590 -0.106 RESID 58 (P): CA 62.410 62.410 63.851 -1.441 RESID 58 (P): CB 32.030 32.030 30.616 1.414 RESID 59 (V): N 120.618 120.618 122.367 -1.749 RESID 59 (V): HA 4.067 4.067 4.219 -0.152 RESID 59 (V): CA 62.396 62.396 61.266 1.130 RESID 59 (V): CB 32.832 32.832 35.943 -3.111 RESID 59 (V): H 8.219 8.219 7.913 0.306 RESID 60 (A): N 127.858 127.858 129.763 -1.905 RESID 60 (A): HA 4.322 4.322 4.494 -0.172 RESID 60 (A): CA 52.641 52.641 52.378 0.263 RESID 60 (A): CB 19.368 19.368 18.435 0.933 RESID 60 (A): H 8.399 8.399 8.570 -0.171 RESID 61 (E): N 120.215 120.215 122.126 -1.911 RESID 61 (E): HA 4.305 4.305 4.704 -0.399 RESID 61 (E): CA 56.778 56.778 55.748 1.030 RESID 61 (E): CB 30.357 30.357 31.877 -1.520 RESID 61 (E): H 8.405 8.405 8.852 -0.447 RESID 62 (T): N 115.392 115.392 112.664 2.728 RESID 62 (T): HA 4.327 4.327 4.941 -0.614 RESID 62 (T): CA 61.984 61.984 60.891 1.093 RESID 62 (T): CB 69.856 69.856 70.997 -1.141 RESID 62 (T): H 8.166 8.166 8.455 -0.289 RESID 63 (V): N 122.511 122.511 120.220 2.291 RESID 63 (V): HA 4.047 4.047 4.385 -0.338 RESID 63 (V): CA 62.272 62.272 61.751 0.521 RESID 63 (V): CB 32.853 32.853 34.369 -1.516 RESID 63 (V): H 8.099 8.099 8.860 -0.761 RESID 64 (N): N 122.642 122.642 124.160 -1.518 RESID 64 (N): HA 4.623 4.623 4.774 -0.151 RESID 64 (N): CA 52.901 52.901 53.019 -0.118 RESID 64 (N): CB 38.541 38.541 38.775 -0.234 RESID 64 (N): H 8.471 8.471 8.579 -0.108 RESID 65 (L): N 123.365 123.365 119.673 3.692 RESID 65 (L): HA 4.164 4.164 4.247 -0.083 RESID 65 (L): CA 56.164 56.164 54.791 1.373 RESID 65 (L): CB 41.989 41.989 43.990 -2.001 RESID 65 (L): H 8.226 8.226 8.428 -0.202 RESID 66 (W): N 119.270 119.270 120.784 -1.514 RESID 66 (W): HA 4.644 4.644 4.415 0.229 RESID 66 (W): CA 57.818 57.818 57.536 0.282 RESID 66 (W): CB 29.145 29.145 28.276 0.869 RESID 66 (W): H 7.886 7.886 8.162 -0.276 RESID 67 (E): N 121.087 121.087 120.471 0.616 RESID 67 (E): HA 4.224 4.224 4.606 -0.382 RESID 67 (E): CA 56.983 56.983 56.154 0.829 RESID 67 (E): CB 30.211 30.211 28.815 1.396 RESID 67 (E): H 7.982 7.982 8.411 -0.429 RESID 68 (V): N 119.603 119.603 118.336 1.267 RESID 68 (V): HA 3.987 3.987 4.500 -0.513 RESID 68 (V): CA 62.829 62.829 61.807 1.022 RESID 68 (V): CB 32.734 32.734 31.548 1.186 RESID 68 (V): H 7.836 7.836 8.066 -0.230 RESID 69 (E): N 122.754 122.754 124.098 -1.344 RESID 69 (E): HA 4.183 4.183 4.545 -0.362 RESID 69 (E): CA 56.886 56.886 56.130 0.756 RESID 69 (E): CB 30.236 30.236 29.843 0.393 RESID 69 (E): H 8.287 8.287 8.241 0.046 RESID 70 (H): N 119.727 119.727 120.109 -0.382 RESID 70 (H): H 8.145 8.145 8.443 -0.298 N HA C CA CB H RESID 3 (T): 3.085 0.191 ----- -1.298 0.094 0.398 RESID 4 (F): -2.991 0.567 ----- -0.353 2.207 -0.344 RESID 5 (A): -2.176 -0.473 ----- 1.381 0.945 0.138 RESID 6 (L): 0.845 -0.142 ----- 0.252 -2.138 1.689 RESID 7 (Q): -1.463 0.109 ----- -0.335 -0.747 -0.144 RESID 8 (G): 3.084 ----- ----- -0.250 ----- 0.840 RESID 9 (D): 2.658 -0.284 ----- 2.139 0.607 -0.506 RESID 10 (T): -4.153 0.596 ----- -2.214 1.742 -0.522 RESID 11 (L): 2.744 0.155 ----- -0.160 -0.014 0.851 RESID 12 (D): -0.333 -0.227 ----- 0.928 -0.242 0.382 RESID 13 (A): 0.759 -0.258 ----- 1.153 -0.948 0.312 RESID 14 (I): 0.365 -0.004 ----- 0.403 0.766 -0.532 RESID 15 (C): 0.881 0.267 ----- 0.944 -1.120 -0.130 RESID 16 (V): 1.256 -0.567 ----- 1.519 -0.585 0.315 RESID 17 (R): -0.001 -0.251 ----- 1.574 0.478 -0.104 RESID 18 (Y): -4.240 0.015 ----- 1.091 0.382 -0.325 RESID 19 (Y): -0.611 0.101 ----- -0.491 0.621 1.329 RESID 20 (G): 1.566 ----- ----- 0.851 ----- -0.467 RESID 21 (R): -2.455 0.054 ----- 0.193 -0.276 -0.324 RESID 22 (T): -3.306 -0.101 ----- -0.080 -0.783 -0.150 RESID 23 (E): 4.248 0.127 ----- 1.563 0.006 0.282 RESID 24 (G): 1.880 ----- ----- 0.400 ----- 0.430 RESID 25 (V): -3.440 0.157 ----- -1.838 1.528 0.561 RESID 26 (V): 3.421 0.026 ----- 0.674 0.648 0.146 RESID 27 (E): 0.512 -0.121 ----- 1.610 -0.254 0.112 RESID 28 (T): 0.655 -0.061 ----- 0.158 -0.379 -0.307 RESID 29 (V): 1.502 -0.276 ----- 1.899 0.777 0.424 RESID 30 (L): 4.182 0.032 ----- 1.257 -0.006 1.083 RESID 31 (A): 0.820 -0.008 ----- 0.165 -0.250 0.211 RESID 32 (A): -3.618 0.205 ----- -1.455 -0.452 -0.398 RESID 33 (N): -0.198 0.030 ----- 0.278 2.367 -0.612 RESID 34 (P): ----- -0.150 ----- 0.870 -0.740 ----- RESID 35 (G): 0.956 ----- ----- 0.460 ----- 0.449 RESID 36 (L): -2.165 0.144 ----- -0.740 0.980 0.397 RESID 37 (A): 3.036 0.159 ----- -0.102 0.510 -0.231 RESID 38 (E): -0.793 0.060 ----- 0.109 0.190 0.234 RESID 39 (L): -0.239 0.249 ----- -0.817 -0.217 0.084 RESID 40 (G): 2.037 ----- ----- -0.143 ----- 0.358 RESID 41 (A): -1.353 -0.410 ----- 1.571 0.226 -0.307 RESID 42 (V): -4.222 0.060 ----- 0.319 -0.666 -0.031 RESID 43 (L): 1.351 -0.129 ----- -0.295 0.837 0.508 RESID 44 (P): ----- -0.046 ----- -0.236 0.002 ----- RESID 45 (H): 5.645 -0.418 ----- 0.908 1.776 0.328 RESID 46 (G): 2.050 ----- ----- 0.388 ----- 0.382 RESID 47 (T): -3.388 -0.551 ----- 2.792 1.254 -0.044 RESID 48 (A): 0.600 -0.281 ----- 0.124 -0.362 0.093 RESID 49 (V): 2.265 -0.266 ----- 0.120 -1.130 0.352 RESID 50 (E): 1.664 0.155 ----- -0.837 -0.565 1.020 RESID 51 (L): -2.042 0.164 ----- -0.754 -0.646 0.195 RESID 52 (P): ----- -0.085 ----- -0.608 0.385 ----- RESID 53 (D): 2.854 0.272 ----- -0.446 0.307 0.101 RESID 54 (V): 2.745 -0.186 ----- 0.713 -0.290 0.125 RESID 55 (Q): 1.390 -0.144 ----- 1.095 0.277 0.273 RESID 56 (T): ----- 0.237 ----- -1.736 0.946 ----- RESID 57 (A): 2.854 0.010 ----- -0.250 -1.744 0.176 RESID 58 (P): ----- -0.106 ----- -1.441 1.414 ----- RESID 59 (V): -1.749 -0.152 ----- 1.130 -3.111 0.306 RESID 60 (A): -1.905 -0.172 ----- 0.263 0.933 -0.171 RESID 61 (E): -1.911 -0.399 ----- 1.030 -1.520 -0.447 RESID 62 (T): 2.728 -0.614 ----- 1.093 -1.141 -0.289 RESID 63 (V): 2.291 -0.338 ----- 0.521 -1.516 -0.761 RESID 64 (N): -1.518 -0.151 ----- -0.118 -0.234 -0.108 RESID 65 (L): 3.692 -0.083 ----- 1.373 -2.001 -0.202 RESID 66 (W): -1.514 0.229 ----- 0.282 0.869 -0.276 RESID 67 (E): 0.616 -0.382 ----- 0.829 1.396 -0.429 RESID 68 (V): 1.267 -0.513 ----- 1.022 1.186 -0.230 RESID 69 (E): -1.344 -0.362 ----- 0.756 0.393 0.046 RESID 70 (H): -0.382 ----- ----- ----- ----- -0.298 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 64 Average Difference: -0.380 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 62 Average Difference: 0.081 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 68 Average Difference: -0.319 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 62 Average Difference: -0.014 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 64 Average Difference: -0.106 +/- 0.475 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 118.981 6.121 RESID 2 (K): HA 4.790 4.790 5.158 -0.368 RESID 2 (K): CA 55.349 55.349 54.996 0.353 RESID 2 (K): CB 34.348 34.348 34.960 -0.612 RESID 2 (K): H 8.576 8.576 7.691 0.885 RESID 3 (T): N 118.344 118.344 115.038 3.306 RESID 3 (T): HA 4.431 4.431 4.265 0.166 RESID 3 (T): CA 58.999 58.999 60.458 -1.459 RESID 3 (T): CB 70.310 70.310 70.141 0.169 RESID 3 (T): H 8.411 8.411 8.088 0.323 RESID 4 (F): N 119.203 119.203 121.718 -2.515 RESID 4 (F): HA 5.265 5.265 4.612 0.653 RESID 4 (F): CA 55.599 55.599 56.734 -1.135 RESID 4 (F): CB 41.521 41.521 38.728 2.792 RESID 4 (F): H 7.738 7.738 8.144 -0.406 RESID 5 (A): N 125.356 125.356 128.684 -3.328 RESID 5 (A): HA 4.324 4.324 4.569 -0.245 RESID 5 (A): CA 52.714 52.714 51.849 0.865 RESID 5 (A): CB 19.937 19.937 19.280 0.657 RESID 5 (A): H 9.071 9.071 9.024 0.047 RESID 6 (L): N 126.309 126.309 124.904 1.405 RESID 6 (L): HA 4.508 4.508 4.697 -0.189 RESID 6 (L): CA 53.397 53.397 52.764 0.633 RESID 6 (L): CB 42.307 42.307 45.104 -2.797 RESID 6 (L): H 9.657 9.657 8.275 1.382 RESID 7 (Q): N 119.930 119.930 122.031 -2.101 RESID 7 (Q): HA 4.177 4.177 4.110 0.067 RESID 7 (Q): CA 57.510 57.510 57.369 0.141 RESID 7 (Q): CB 27.938 27.938 28.174 -0.236 RESID 7 (Q): H 8.647 8.647 8.655 -0.008 RESID 8 (G): N 117.081 117.081 113.922 3.159 RESID 8 (G): CA 45.345 45.345 45.797 -0.452 RESID 8 (G): H 9.812 9.812 8.914 0.898 RESID 9 (D): N 121.569 121.569 119.211 2.358 RESID 9 (D): HA 4.659 4.659 5.037 -0.378 RESID 9 (D): CA 55.639 55.639 53.512 2.127 RESID 9 (D): CB 42.127 42.127 41.865 0.262 RESID 9 (D): H 8.085 8.085 8.537 -0.452 RESID 10 (T): N 106.071 106.071 109.463 -3.392 RESID 10 (T): HA 4.984 4.984 4.366 0.618 RESID 10 (T): CA 58.309 58.309 60.370 -2.061 RESID 10 (T): CB 72.680 72.680 70.931 1.749 RESID 10 (T): H 6.920 6.920 7.512 -0.592 RESID 11 (L): N 122.591 122.591 120.677 1.914 RESID 11 (L): HA 4.131 4.131 3.993 0.138 RESID 11 (L): CA 58.327 58.327 58.442 -0.115 RESID 11 (L): CB 41.422 41.422 41.777 -0.355 RESID 11 (L): H 9.621 9.621 8.711 0.910 RESID 12 (D): N 118.388 118.388 119.168 -0.780 RESID 12 (D): HA 4.141 4.141 4.346 -0.205 RESID 12 (D): CA 57.809 57.809 57.422 0.387 RESID 12 (D): CB 40.466 40.466 40.939 -0.473 RESID 12 (D): H 8.561 8.561 7.993 0.568 RESID 13 (A): N 121.142 121.142 121.842 -0.700 RESID 13 (A): HA 4.021 4.021 4.299 -0.278 RESID 13 (A): CA 55.237 55.237 54.275 0.962 RESID 13 (A): CB 18.509 18.509 19.553 -1.044 RESID 13 (A): H 7.870 7.870 7.677 0.193 RESID 14 (I): N 119.983 119.983 119.686 0.297 RESID 14 (I): HA 3.620 3.620 3.651 -0.031 RESID 14 (I): CA 66.066 66.066 65.689 0.377 RESID 14 (I): CB 38.623 38.623 37.889 0.734 RESID 14 (I): H 8.043 8.043 8.623 -0.580 RESID 15 (C): N 117.727 117.727 116.717 1.010 RESID 15 (C): HA 4.477 4.477 4.397 0.080 RESID 15 (C): CA 65.421 65.421 65.257 0.164 RESID 15 (C): CB 26.368 26.368 27.218 -0.850 RESID 15 (C): H 8.477 8.477 8.511 -0.034 RESID 16 (V): N 120.808 120.808 119.718 1.090 RESID 16 (V): HA 3.318 3.318 3.885 -0.567 RESID 16 (V): CA 67.598 67.598 65.932 1.666 RESID 16 (V): CB 31.383 31.383 31.874 -0.491 RESID 16 (V): H 8.477 8.477 8.005 0.472 RESID 17 (R): N 119.589 119.589 120.282 -0.693 RESID 17 (R): HA 3.936 3.936 4.134 -0.198 RESID 17 (R): CA 60.184 60.184 58.327 1.857 RESID 17 (R): CB 30.681 30.681 30.227 0.454 RESID 17 (R): H 7.963 7.963 8.302 -0.339 RESID 18 (Y): N 113.897 113.897 117.431 -3.534 RESID 18 (Y): HA 4.381 4.381 4.323 0.058 RESID 18 (Y): CA 61.111 61.111 60.094 1.017 RESID 18 (Y): CB 40.011 40.011 39.946 0.065 RESID 18 (Y): H 7.833 7.833 7.919 -0.086 RESID 19 (Y): N 115.270 115.270 113.698 1.572 RESID 19 (Y): HA 4.745 4.745 4.556 0.189 RESID 19 (Y): CA 58.340 58.340 58.519 -0.179 RESID 19 (Y): CB 39.890 39.890 39.721 0.169 RESID 19 (Y): H 8.936 8.936 7.753 1.183 RESID 20 (G): N 108.099 108.099 105.641 2.458 RESID 20 (G): CA 45.800 45.800 45.152 0.648 RESID 20 (G): H 7.921 7.921 8.474 -0.553 RESID 21 (R): N 115.116 115.116 117.316 -2.200 RESID 21 (R): HA 4.733 4.733 4.645 0.088 RESID 21 (R): CA 54.720 54.720 54.547 0.173 RESID 21 (R): CB 31.265 31.265 31.491 -0.226 RESID 21 (R): H 7.495 7.495 7.835 -0.340 RESID 22 (T): N 106.239 106.239 109.217 -2.978 RESID 22 (T): HA 4.320 4.320 4.444 -0.124 RESID 22 (T): CA 62.284 62.284 62.732 -0.448 RESID 22 (T): CB 69.292 69.292 69.891 -0.599 RESID 22 (T): H 8.162 8.162 8.357 -0.195 RESID 23 (E): N 126.964 126.964 122.632 4.332 RESID 23 (E): HA 4.165 4.165 4.134 0.031 RESID 23 (E): CA 58.752 58.752 56.893 1.859 RESID 23 (E): CB 28.980 28.980 29.206 -0.226 RESID 23 (E): H 8.543 8.543 8.151 0.392 RESID 24 (G): N 115.618 115.618 113.647 1.971 RESID 24 (G): CA 46.015 46.015 45.817 0.198 RESID 24 (G): H 9.112 9.112 8.460 0.652 RESID 25 (V): N 118.084 118.084 121.163 -3.079 RESID 25 (V): HA 4.004 4.004 3.868 0.136 RESID 25 (V): CA 63.479 63.479 64.955 -1.476 RESID 25 (V): CB 33.883 33.883 32.295 1.588 RESID 25 (V): H 7.860 7.860 7.210 0.650 RESID 26 (V): N 121.094 121.094 117.457 3.637 RESID 26 (V): HA 3.757 3.757 3.743 0.014 RESID 26 (V): CA 66.861 66.861 65.416 1.445 RESID 26 (V): CB 31.890 31.890 30.993 0.897 RESID 26 (V): H 8.101 8.101 7.585 0.516 RESID 27 (E): N 119.186 119.186 119.110 0.076 RESID 27 (E): HA 3.982 3.982 4.184 -0.202 RESID 27 (E): CA 60.660 60.660 59.083 1.577 RESID 27 (E): CB 28.456 28.456 28.907 -0.451 RESID 27 (E): H 8.910 8.910 8.748 0.162 RESID 28 (T): N 117.846 117.846 117.715 0.131 RESID 28 (T): HA 3.980 3.980 4.026 -0.046 RESID 28 (T): CA 66.119 66.119 66.495 -0.376 RESID 28 (T): CB 68.459 68.459 68.607 -0.148 RESID 28 (T): H 7.502 7.502 7.722 -0.220 RESID 29 (V): N 123.919 123.919 121.594 2.325 RESID 29 (V): HA 3.427 3.427 3.666 -0.239 RESID 29 (V): CA 67.399 67.399 66.059 1.339 RESID 29 (V): CB 31.565 31.565 30.916 0.649 RESID 29 (V): H 8.025 8.025 7.519 0.506 RESID 30 (L): N 122.820 122.820 118.801 4.019 RESID 30 (L): HA 3.975 3.975 3.927 0.048 RESID 30 (L): CA 58.952 58.952 57.748 1.204 RESID 30 (L): CB 41.460 41.460 41.436 0.024 RESID 30 (L): H 8.971 8.971 7.470 1.501 RESID 31 (A): N 120.021 120.021 119.995 0.026 RESID 31 (A): HA 4.098 4.098 4.017 0.081 RESID 31 (A): CA 54.571 54.571 54.573 -0.002 RESID 31 (A): CB 17.915 17.915 18.237 -0.322 RESID 31 (A): H 7.652 7.652 7.564 0.088 RESID 32 (A): N 117.285 117.285 119.527 -2.242 RESID 32 (A): HA 4.394 4.394 4.172 0.222 RESID 32 (A): CA 52.024 52.024 53.203 -1.179 RESID 32 (A): CB 19.367 19.367 19.825 -0.458 RESID 32 (A): H 7.278 7.278 7.607 -0.329 RESID 33 (N): N 116.716 116.716 116.532 0.184 RESID 33 (N): HA 5.186 5.186 5.113 0.073 RESID 33 (N): CA 51.229 51.229 51.020 0.209 RESID 33 (N): CB 42.413 42.413 40.363 2.050 RESID 33 (N): H 7.536 7.536 8.094 -0.558 RESID 34 (P): HA 4.487 4.487 4.537 -0.050 RESID 34 (P): CA 64.760 64.760 63.938 0.822 RESID 34 (P): CB 31.414 31.414 31.958 -0.544 RESID 35 (G): N 110.626 110.626 111.263 -0.637 RESID 35 (G): CA 45.640 45.640 45.178 0.462 RESID 35 (G): H 8.911 8.911 8.693 0.218 RESID 36 (L): N 121.614 121.614 123.099 -1.485 RESID 36 (L): HA 4.247 4.247 4.290 -0.043 RESID 36 (L): CA 56.724 56.724 57.117 -0.393 RESID 36 (L): CB 41.981 41.981 40.998 0.983 RESID 36 (L): H 7.974 7.974 7.537 0.437 RESID 37 (A): N 120.690 120.690 119.441 1.249 RESID 37 (A): HA 4.143 4.143 4.034 0.109 RESID 37 (A): CA 54.442 54.442 54.100 0.342 RESID 37 (A): CB 18.998 18.998 18.197 0.801 RESID 37 (A): H 8.215 8.215 8.593 -0.378 RESID 38 (E): N 115.505 115.505 117.821 -2.316 RESID 38 (E): HA 4.291 4.291 4.104 0.187 RESID 38 (E): CA 56.988 56.988 58.429 -1.442 RESID 38 (E): CB 29.839 29.839 29.453 0.387 RESID 38 (E): H 7.982 7.982 7.524 0.458 RESID 39 (L): N 119.888 119.888 119.351 0.537 RESID 39 (L): HA 4.269 4.269 4.014 0.255 RESID 39 (L): CA 55.940 55.940 57.016 -1.076 RESID 39 (L): CB 42.308 42.308 41.532 0.776 RESID 39 (L): H 7.760 7.760 7.517 0.243 RESID 40 (G): N 105.788 105.788 105.957 -0.169 RESID 40 (G): CA 44.450 44.450 45.237 -0.787 RESID 40 (G): H 7.863 7.863 8.034 -0.171 RESID 41 (A): N 120.963 120.963 125.124 -4.161 RESID 41 (A): HA 4.181 4.181 4.269 -0.088 RESID 41 (A): CA 54.089 54.089 52.093 1.996 RESID 41 (A): CB 19.421 19.421 19.458 -0.037 RESID 41 (A): H 7.956 7.956 8.018 -0.062 RESID 42 (V): N 116.969 116.969 119.672 -2.703 RESID 42 (V): HA 4.206 4.206 3.888 0.318 RESID 42 (V): CA 61.658 61.658 63.546 -1.888 RESID 42 (V): CB 32.330 32.330 32.005 0.325 RESID 42 (V): H 7.848 7.848 8.089 -0.241 RESID 43 (L): N 129.206 129.206 127.943 1.263 RESID 43 (L): HA 4.471 4.471 4.467 0.004 RESID 43 (L): CA 52.410 52.410 53.189 -0.779 RESID 43 (L): CB 42.204 42.204 41.346 0.858 RESID 43 (L): H 8.764 8.764 8.288 0.476 RESID 44 (P): HA 4.430 4.430 4.458 -0.028 RESID 44 (P): CA 62.426 62.426 62.650 -0.224 RESID 44 (P): CB 31.857 31.857 31.936 -0.079 RESID 45 (H): N 126.707 126.707 120.991 5.716 RESID 45 (H): HA 4.017 4.017 4.561 -0.544 RESID 45 (H): CA 57.747 57.747 56.647 1.100 RESID 45 (H): CB 31.007 31.007 28.477 2.530 RESID 45 (H): H 8.880 8.880 8.638 0.242 RESID 46 (G): N 115.148 115.148 112.854 2.294 RESID 46 (G): CA 45.091 45.091 44.943 0.148 RESID 46 (G): H 9.143 9.143 8.549 0.594 RESID 47 (T): N 117.455 117.455 120.736 -3.281 RESID 47 (T): HA 3.919 3.919 4.479 -0.560 RESID 47 (T): CA 65.329 65.329 63.337 1.992 RESID 47 (T): CB 70.171 70.171 69.333 0.838 RESID 47 (T): H 7.680 7.680 7.956 -0.276 RESID 48 (A): N 131.425 131.425 131.569 -0.144 RESID 48 (A): HA 4.468 4.468 4.664 -0.196 RESID 48 (A): CA 52.054 52.054 51.582 0.472 RESID 48 (A): CB 19.536 19.536 19.865 -0.329 RESID 48 (A): H 8.777 8.777 8.773 0.004 RESID 49 (V): N 122.720 122.720 121.930 0.790 RESID 49 (V): HA 3.958 3.958 4.285 -0.327 RESID 49 (V): CA 61.422 61.422 60.547 0.875 RESID 49 (V): CB 34.974 34.974 35.823 -0.849 RESID 49 (V): H 8.564 8.564 8.300 0.264 RESID 50 (E): N 129.105 129.105 126.707 2.398 RESID 50 (E): HA 4.328 4.328 4.249 0.079 RESID 50 (E): CA 55.869 55.869 56.082 -0.213 RESID 50 (E): CB 29.777 29.777 30.299 -0.522 RESID 50 (E): H 9.632 9.632 8.502 1.130 RESID 51 (L): N 126.085 126.085 127.680 -1.595 RESID 51 (L): HA 4.944 4.944 4.705 0.239 RESID 51 (L): CA 50.984 50.984 51.709 -0.725 RESID 51 (L): CB 40.919 40.919 41.637 -0.718 RESID 51 (L): H 8.474 8.474 7.957 0.517 RESID 52 (P): HA 4.492 4.492 4.447 0.045 RESID 52 (P): CA 62.130 62.130 62.739 -0.609 RESID 52 (P): CB 32.587 32.587 32.266 0.321 RESID 53 (D): N 120.950 120.950 116.573 4.377 RESID 53 (D): HA 4.675 4.675 4.400 0.275 RESID 53 (D): CA 55.120 55.120 55.307 -0.187 RESID 53 (D): CB 40.490 40.490 39.715 0.775 RESID 53 (D): H 8.737 8.737 8.649 0.088 RESID 54 (V): N 121.459 121.459 118.230 3.229 RESID 54 (V): HA 4.197 4.197 4.301 -0.104 RESID 54 (V): CA 62.030 62.030 61.367 0.663 RESID 54 (V): CB 33.327 33.327 33.843 -0.516 RESID 54 (V): H 8.161 8.161 8.040 0.121 RESID 55 (Q): N 124.703 124.703 123.861 0.842 RESID 55 (Q): HA 4.431 4.431 4.515 -0.084 RESID 55 (Q): CA 56.109 56.109 56.426 -0.317 RESID 55 (Q): CB 29.484 29.484 30.241 -0.757 RESID 55 (Q): H 8.623 8.623 8.672 -0.049 RESID 56 (T): HA 4.332 4.332 4.204 0.128 RESID 56 (T): CA 61.688 61.688 62.495 -0.807 RESID 56 (T): CB 69.969 69.969 68.505 1.464 RESID 57 (A): N 127.534 127.534 130.136 -2.602 RESID 57 (A): HA 4.653 4.653 4.795 -0.142 RESID 57 (A): CA 50.572 50.572 49.882 0.690 RESID 57 (A): CB 18.397 18.397 19.564 -1.167 RESID 57 (A): H 8.277 8.277 8.167 0.110 RESID 58 (P): HA 4.484 4.484 4.556 -0.072 RESID 58 (P): CA 62.410 62.410 62.520 -0.110 RESID 58 (P): CB 32.030 32.030 31.970 0.060 RESID 59 (V): N 120.618 120.618 115.118 5.500 RESID 59 (V): HA 4.067 4.067 4.252 -0.185 RESID 59 (V): CA 62.396 62.396 61.746 0.650 RESID 59 (V): CB 32.832 32.832 32.159 0.673 RESID 59 (V): H 8.219 8.219 7.934 0.285 RESID 60 (A): N 127.858 127.858 124.490 3.368 RESID 60 (A): HA 4.322 4.322 4.208 0.114 RESID 60 (A): CA 52.641 52.641 52.545 0.096 RESID 60 (A): CB 19.368 19.368 19.160 0.208 RESID 60 (A): H 8.399 8.399 8.295 0.104 RESID 61 (E): N 120.215 120.215 119.463 0.752 RESID 61 (E): HA 4.305 4.305 4.501 -0.196 RESID 61 (E): CA 56.778 56.778 56.181 0.597 RESID 61 (E): CB 30.357 30.357 31.522 -1.165 RESID 61 (E): H 8.405 8.405 9.060 -0.655 RESID 62 (T): N 115.392 115.392 119.655 -4.263 RESID 62 (T): HA 4.327 4.327 4.545 -0.218 RESID 62 (T): CA 61.984 61.984 61.986 -0.001 RESID 62 (T): CB 69.856 69.856 69.801 0.055 RESID 62 (T): H 8.166 8.166 8.383 -0.217 RESID 63 (V): N 122.511 122.511 124.656 -2.145 RESID 63 (V): HA 4.047 4.047 4.152 -0.105 RESID 63 (V): CA 62.272 62.272 62.144 0.128 RESID 63 (V): CB 32.853 32.853 34.145 -1.292 RESID 63 (V): H 8.099 8.099 8.301 -0.202 RESID 64 (N): N 122.642 122.642 124.502 -1.860 RESID 64 (N): HA 4.623 4.623 4.628 -0.005 RESID 64 (N): CA 52.901 52.901 53.519 -0.618 RESID 64 (N): CB 38.541 38.541 38.950 -0.409 RESID 64 (N): H 8.471 8.471 8.490 -0.019 RESID 65 (L): N 123.365 123.365 122.732 0.633 RESID 65 (L): HA 4.164 4.164 4.238 -0.074 RESID 65 (L): CA 56.164 56.164 54.813 1.351 RESID 65 (L): CB 41.989 41.989 40.314 1.675 RESID 65 (L): H 8.226 8.226 8.343 -0.117 RESID 66 (W): N 119.270 119.270 122.360 -3.090 RESID 66 (W): HA 4.644 4.644 4.362 0.282 RESID 66 (W): CA 57.818 57.818 57.701 0.117 RESID 66 (W): CB 29.145 29.145 28.052 1.093 RESID 66 (W): H 7.886 7.886 8.210 -0.324 RESID 67 (E): N 121.087 121.087 119.269 1.818 RESID 67 (E): HA 4.224 4.224 4.629 -0.405 RESID 67 (E): CA 56.983 56.983 56.304 0.679 RESID 67 (E): CB 30.211 30.211 29.768 0.443 RESID 67 (E): H 7.982 7.982 8.291 -0.309 RESID 68 (V): N 119.603 119.603 119.222 0.381 RESID 68 (V): HA 3.987 3.987 4.167 -0.180 RESID 68 (V): CA 62.829 62.829 62.802 0.027 RESID 68 (V): CB 32.734 32.734 32.384 0.350 RESID 68 (V): H 7.836 7.836 7.773 0.063 RESID 69 (E): N 122.754 122.754 120.423 2.331 RESID 69 (E): HA 4.183 4.183 4.241 -0.058 RESID 69 (E): CA 56.886 56.886 57.215 -0.329 RESID 69 (E): CB 30.236 30.236 28.145 2.091 RESID 69 (E): H 8.287 8.287 8.579 -0.292 RESID 70 (H): N 119.727 119.727 124.274 -4.547 RESID 70 (H): H 8.145 8.145 8.432 -0.287 N HA C CA CB H RESID 3 (T): 3.306 0.166 ----- -1.459 0.169 0.323 RESID 4 (F): -2.515 0.653 ----- -1.135 2.792 -0.406 RESID 5 (A): -3.328 -0.245 ----- 0.865 0.657 0.047 RESID 6 (L): 1.405 -0.189 ----- 0.633 -2.797 1.382 RESID 7 (Q): -2.101 0.067 ----- 0.141 -0.236 -0.008 RESID 8 (G): 3.159 ----- ----- -0.452 ----- 0.898 RESID 9 (D): 2.358 -0.378 ----- 2.127 0.262 -0.452 RESID 10 (T): -3.392 0.618 ----- -2.061 1.749 -0.592 RESID 11 (L): 1.914 0.138 ----- -0.115 -0.355 0.910 RESID 12 (D): -0.780 -0.205 ----- 0.387 -0.473 0.568 RESID 13 (A): -0.700 -0.278 ----- 0.962 -1.044 0.193 RESID 14 (I): 0.297 -0.031 ----- 0.377 0.734 -0.580 RESID 15 (C): 1.010 0.080 ----- 0.164 -0.850 -0.034 RESID 16 (V): 1.090 -0.567 ----- 1.666 -0.491 0.472 RESID 17 (R): -0.693 -0.198 ----- 1.857 0.454 -0.339 RESID 18 (Y): -3.534 0.058 ----- 1.017 0.065 -0.086 RESID 19 (Y): 1.572 0.189 ----- -0.179 0.169 1.183 RESID 20 (G): 2.458 ----- ----- 0.648 ----- -0.553 RESID 21 (R): -2.200 0.088 ----- 0.173 -0.226 -0.340 RESID 22 (T): -2.978 -0.124 ----- -0.448 -0.599 -0.195 RESID 23 (E): 4.332 0.031 ----- 1.859 -0.226 0.392 RESID 24 (G): 1.971 ----- ----- 0.198 ----- 0.652 RESID 25 (V): -3.079 0.136 ----- -1.476 1.588 0.650 RESID 26 (V): 3.637 0.014 ----- 1.445 0.897 0.516 RESID 27 (E): 0.076 -0.202 ----- 1.577 -0.451 0.162 RESID 28 (T): 0.131 -0.046 ----- -0.376 -0.148 -0.220 RESID 29 (V): 2.325 -0.239 ----- 1.339 0.649 0.506 RESID 30 (L): 4.019 0.048 ----- 1.204 0.024 1.501 RESID 31 (A): 0.026 0.081 ----- -0.002 -0.322 0.088 RESID 32 (A): -2.242 0.222 ----- -1.179 -0.458 -0.329 RESID 33 (N): 0.184 0.073 ----- 0.209 2.050 -0.558 RESID 34 (P): ----- -0.050 ----- 0.822 -0.544 ----- RESID 35 (G): -0.637 ----- ----- 0.462 ----- 0.218 RESID 36 (L): -1.485 -0.043 ----- -0.393 0.983 0.437 RESID 37 (A): 1.249 0.109 ----- 0.342 0.801 -0.378 RESID 38 (E): -2.316 0.187 ----- -1.442 0.387 0.458 RESID 39 (L): 0.537 0.255 ----- -1.076 0.776 0.243 RESID 40 (G): -0.169 ----- ----- -0.787 ----- -0.171 RESID 41 (A): -4.161 -0.088 ----- 1.996 -0.037 -0.062 RESID 42 (V): -2.703 0.318 ----- -1.888 0.325 -0.241 RESID 43 (L): 1.263 0.004 ----- -0.779 0.858 0.476 RESID 44 (P): ----- -0.028 ----- -0.224 -0.079 ----- RESID 45 (H): 5.716 -0.544 ----- 1.100 2.530 0.242 RESID 46 (G): 2.294 ----- ----- 0.148 ----- 0.594 RESID 47 (T): -3.281 -0.560 ----- 1.992 0.838 -0.276 RESID 48 (A): -0.144 -0.196 ----- 0.472 -0.329 0.004 RESID 49 (V): 0.790 -0.327 ----- 0.875 -0.849 0.264 RESID 50 (E): 2.398 0.079 ----- -0.213 -0.522 1.130 RESID 51 (L): -1.595 0.239 ----- -0.725 -0.718 0.517 RESID 52 (P): ----- 0.045 ----- -0.609 0.321 ----- RESID 53 (D): 4.377 0.275 ----- -0.187 0.775 0.088 RESID 54 (V): 3.229 -0.104 ----- 0.663 -0.516 0.121 RESID 55 (Q): 0.842 -0.084 ----- -0.317 -0.757 -0.049 RESID 56 (T): ----- 0.128 ----- -0.807 1.464 ----- RESID 57 (A): -2.602 -0.142 ----- 0.690 -1.167 0.110 RESID 58 (P): ----- -0.072 ----- -0.110 0.060 ----- RESID 59 (V): 5.500 -0.185 ----- 0.650 0.673 0.285 RESID 60 (A): 3.368 0.114 ----- 0.096 0.208 0.104 RESID 61 (E): 0.752 -0.196 ----- 0.597 -1.165 -0.655 RESID 62 (T): -4.263 -0.218 ----- -0.001 0.055 -0.217 RESID 63 (V): -2.145 -0.105 ----- 0.128 -1.292 -0.202 RESID 64 (N): -1.860 -0.005 ----- -0.618 -0.409 -0.019 RESID 65 (L): 0.633 -0.074 ----- 1.351 1.675 -0.117 RESID 66 (W): -3.090 0.282 ----- 0.117 1.093 -0.324 RESID 67 (E): 1.818 -0.405 ----- 0.679 0.443 -0.309 RESID 68 (V): 0.381 -0.180 ----- 0.027 0.350 0.063 RESID 69 (E): 2.331 -0.058 ----- -0.329 2.091 -0.292 RESID 70 (H): -4.547 ----- ----- ----- ----- -0.287 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 64 Average Difference: -0.255 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 62 Average Difference: 0.033 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 68 Average Difference: -0.192 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 62 Average Difference: -0.182 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 64 Average Difference: -0.131 +/- 0.493 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 121.966 3.136 RESID 2 (K): HA 4.790 4.790 5.328 -0.538 RESID 2 (K): CA 55.349 55.349 54.581 0.768 RESID 2 (K): CB 34.348 34.348 35.417 -1.069 RESID 2 (K): H 8.576 8.576 7.917 0.659 RESID 3 (T): N 118.344 118.344 114.935 3.409 RESID 3 (T): HA 4.431 4.431 4.262 0.169 RESID 3 (T): CA 58.999 58.999 59.881 -0.882 RESID 3 (T): CB 70.310 70.310 70.324 -0.014 RESID 3 (T): H 8.411 8.411 8.076 0.335 RESID 4 (F): N 119.203 119.203 120.836 -1.633 RESID 4 (F): HA 5.265 5.265 4.563 0.702 RESID 4 (F): CA 55.599 55.599 56.294 -0.695 RESID 4 (F): CB 41.521 41.521 39.151 2.370 RESID 4 (F): H 7.738 7.738 8.037 -0.299 RESID 5 (A): N 125.356 125.356 127.670 -2.314 RESID 5 (A): HA 4.324 4.324 4.730 -0.406 RESID 5 (A): CA 52.714 52.714 51.235 1.479 RESID 5 (A): CB 19.937 19.937 19.428 0.509 RESID 5 (A): H 9.071 9.071 8.994 0.077 RESID 6 (L): N 126.309 126.309 124.951 1.358 RESID 6 (L): HA 4.508 4.508 4.725 -0.217 RESID 6 (L): CA 53.397 53.397 52.456 0.941 RESID 6 (L): CB 42.307 42.307 44.015 -1.708 RESID 6 (L): H 9.657 9.657 8.232 1.425 RESID 7 (Q): N 119.930 119.930 120.536 -0.606 RESID 7 (Q): HA 4.177 4.177 4.006 0.171 RESID 7 (Q): CA 57.510 57.510 57.993 -0.483 RESID 7 (Q): CB 27.938 27.938 29.010 -1.072 RESID 7 (Q): H 8.647 8.647 8.758 -0.111 RESID 8 (G): N 117.081 117.081 114.591 2.490 RESID 8 (G): CA 45.345 45.345 45.635 -0.290 RESID 8 (G): H 9.812 9.812 8.901 0.911 RESID 9 (D): N 121.569 121.569 118.337 3.232 RESID 9 (D): HA 4.659 4.659 4.897 -0.238 RESID 9 (D): CA 55.639 55.639 53.303 2.336 RESID 9 (D): CB 42.127 42.127 41.575 0.552 RESID 9 (D): H 8.085 8.085 8.448 -0.363 RESID 10 (T): N 106.071 106.071 112.469 -6.398 RESID 10 (T): HA 4.984 4.984 4.319 0.665 RESID 10 (T): CA 58.309 58.309 61.009 -2.700 RESID 10 (T): CB 72.680 72.680 70.034 2.646 RESID 10 (T): H 6.920 6.920 7.381 -0.461 RESID 11 (L): N 122.591 122.591 119.781 2.810 RESID 11 (L): HA 4.131 4.131 3.924 0.207 RESID 11 (L): CA 58.327 58.327 58.811 -0.484 RESID 11 (L): CB 41.422 41.422 41.347 0.075 RESID 11 (L): H 9.621 9.621 8.483 1.138 RESID 12 (D): N 118.388 118.388 119.046 -0.658 RESID 12 (D): HA 4.141 4.141 4.367 -0.226 RESID 12 (D): CA 57.809 57.809 57.214 0.595 RESID 12 (D): CB 40.466 40.466 40.210 0.256 RESID 12 (D): H 8.561 8.561 8.015 0.546 RESID 13 (A): N 121.142 121.142 121.060 0.082 RESID 13 (A): HA 4.021 4.021 4.327 -0.306 RESID 13 (A): CA 55.237 55.237 54.352 0.885 RESID 13 (A): CB 18.509 18.509 19.443 -0.934 RESID 13 (A): H 7.870 7.870 7.627 0.243 RESID 14 (I): N 119.983 119.983 119.537 0.446 RESID 14 (I): HA 3.620 3.620 3.635 -0.015 RESID 14 (I): CA 66.066 66.066 65.570 0.496 RESID 14 (I): CB 38.623 38.623 37.823 0.800 RESID 14 (I): H 8.043 8.043 8.678 -0.635 RESID 15 (C): N 117.727 117.727 116.329 1.398 RESID 15 (C): HA 4.477 4.477 4.333 0.144 RESID 15 (C): CA 65.421 65.421 63.666 1.754 RESID 15 (C): CB 26.368 26.368 26.303 0.065 RESID 15 (C): H 8.477 8.477 8.651 -0.174 RESID 16 (V): N 120.808 120.808 119.709 1.099 RESID 16 (V): HA 3.318 3.318 3.888 -0.570 RESID 16 (V): CA 67.598 67.598 66.005 1.593 RESID 16 (V): CB 31.383 31.383 31.908 -0.525 RESID 16 (V): H 8.477 8.477 7.998 0.479 RESID 17 (R): N 119.589 119.589 119.010 0.579 RESID 17 (R): HA 3.936 3.936 4.103 -0.167 RESID 17 (R): CA 60.184 60.184 58.310 1.874 RESID 17 (R): CB 30.681 30.681 30.085 0.596 RESID 17 (R): H 7.963 7.963 8.242 -0.279 RESID 18 (Y): N 113.897 113.897 117.182 -3.285 RESID 18 (Y): HA 4.381 4.381 3.932 0.449 RESID 18 (Y): CA 61.111 61.111 59.706 1.405 RESID 18 (Y): CB 40.011 40.011 39.839 0.172 RESID 18 (Y): H 7.833 7.833 7.977 -0.144 RESID 19 (Y): N 115.270 115.270 115.134 0.136 RESID 19 (Y): HA 4.745 4.745 4.765 -0.020 RESID 19 (Y): CA 58.340 58.340 58.434 -0.094 RESID 19 (Y): CB 39.890 39.890 39.504 0.386 RESID 19 (Y): H 8.936 8.936 7.519 1.417 RESID 20 (G): N 108.099 108.099 106.425 1.674 RESID 20 (G): CA 45.800 45.800 45.193 0.607 RESID 20 (G): H 7.921 7.921 8.526 -0.605 RESID 21 (R): N 115.116 115.116 117.771 -2.655 RESID 21 (R): HA 4.733 4.733 4.755 -0.022 RESID 21 (R): CA 54.720 54.720 54.284 0.436 RESID 21 (R): CB 31.265 31.265 32.459 -1.194 RESID 21 (R): H 7.495 7.495 7.485 0.010 RESID 22 (T): N 106.239 106.239 109.252 -3.013 RESID 22 (T): HA 4.320 4.320 4.431 -0.111 RESID 22 (T): CA 62.284 62.284 62.101 0.183 RESID 22 (T): CB 69.292 69.292 70.355 -1.063 RESID 22 (T): H 8.162 8.162 8.217 -0.055 RESID 23 (E): N 126.964 126.964 123.139 3.825 RESID 23 (E): HA 4.165 4.165 4.093 0.072 RESID 23 (E): CA 58.752 58.752 56.724 2.028 RESID 23 (E): CB 28.980 28.980 28.330 0.650 RESID 23 (E): H 8.543 8.543 8.388 0.155 RESID 24 (G): N 115.618 115.618 112.501 3.117 RESID 24 (G): CA 46.015 46.015 45.465 0.550 RESID 24 (G): H 9.112 9.112 8.571 0.541 RESID 25 (V): N 118.084 118.084 122.832 -4.748 RESID 25 (V): HA 4.004 4.004 3.714 0.290 RESID 25 (V): CA 63.479 63.479 63.631 -0.152 RESID 25 (V): CB 33.883 33.883 31.510 2.373 RESID 25 (V): H 7.860 7.860 7.714 0.146 RESID 26 (V): N 121.094 121.094 116.355 4.739 RESID 26 (V): HA 3.757 3.757 3.718 0.039 RESID 26 (V): CA 66.861 66.861 66.008 0.853 RESID 26 (V): CB 31.890 31.890 30.684 1.206 RESID 26 (V): H 8.101 8.101 7.511 0.590 RESID 27 (E): N 119.186 119.186 120.069 -0.883 RESID 27 (E): HA 3.982 3.982 4.079 -0.097 RESID 27 (E): CA 60.660 60.660 59.255 1.405 RESID 27 (E): CB 28.456 28.456 28.698 -0.242 RESID 27 (E): H 8.910 8.910 8.732 0.178 RESID 28 (T): N 117.846 117.846 117.382 0.464 RESID 28 (T): HA 3.980 3.980 3.943 0.037 RESID 28 (T): CA 66.119 66.119 66.726 -0.607 RESID 28 (T): CB 68.459 68.459 68.420 0.039 RESID 28 (T): H 7.502 7.502 7.747 -0.245 RESID 29 (V): N 123.919 123.919 121.266 2.653 RESID 29 (V): HA 3.427 3.427 3.469 -0.042 RESID 29 (V): CA 67.399 67.399 66.623 0.777 RESID 29 (V): CB 31.565 31.565 31.421 0.144 RESID 29 (V): H 8.025 8.025 7.268 0.757 RESID 30 (L): N 122.820 122.820 119.741 3.079 RESID 30 (L): HA 3.975 3.975 3.958 0.017 RESID 30 (L): CA 58.952 58.952 57.612 1.339 RESID 30 (L): CB 41.460 41.460 41.469 -0.009 RESID 30 (L): H 8.971 8.971 7.549 1.422 RESID 31 (A): N 120.021 120.021 121.282 -1.261 RESID 31 (A): HA 4.098 4.098 4.068 0.030 RESID 31 (A): CA 54.571 54.571 54.675 -0.104 RESID 31 (A): CB 17.915 17.915 18.393 -0.478 RESID 31 (A): H 7.652 7.652 7.813 -0.161 RESID 32 (A): N 117.285 117.285 119.364 -2.079 RESID 32 (A): HA 4.394 4.394 4.226 0.168 RESID 32 (A): CA 52.024 52.024 53.377 -1.353 RESID 32 (A): CB 19.367 19.367 19.538 -0.171 RESID 32 (A): H 7.278 7.278 7.624 -0.346 RESID 33 (N): N 116.716 116.716 116.236 0.480 RESID 33 (N): HA 5.186 5.186 5.100 0.086 RESID 33 (N): CA 51.229 51.229 51.218 0.011 RESID 33 (N): CB 42.413 42.413 40.445 1.968 RESID 33 (N): H 7.536 7.536 8.151 -0.615 RESID 34 (P): HA 4.487 4.487 4.495 -0.008 RESID 34 (P): CA 64.760 64.760 63.766 0.994 RESID 34 (P): CB 31.414 31.414 32.215 -0.801 RESID 35 (G): N 110.626 110.626 110.037 0.589 RESID 35 (G): CA 45.640 45.640 45.171 0.469 RESID 35 (G): H 8.911 8.911 8.628 0.283 RESID 36 (L): N 121.614 121.614 121.805 -0.191 RESID 36 (L): HA 4.247 4.247 4.360 -0.113 RESID 36 (L): CA 56.724 56.724 56.835 -0.111 RESID 36 (L): CB 41.981 41.981 41.456 0.525 RESID 36 (L): H 7.974 7.974 7.644 0.330 RESID 37 (A): N 120.690 120.690 121.588 -0.898 RESID 37 (A): HA 4.143 4.143 4.082 0.061 RESID 37 (A): CA 54.442 54.442 54.345 0.097 RESID 37 (A): CB 18.998 18.998 18.429 0.569 RESID 37 (A): H 8.215 8.215 8.553 -0.338 RESID 38 (E): N 115.505 115.505 117.140 -1.635 RESID 38 (E): HA 4.291 4.291 4.083 0.208 RESID 38 (E): CA 56.988 56.988 58.224 -1.236 RESID 38 (E): CB 29.839 29.839 29.283 0.556 RESID 38 (E): H 7.982 7.982 8.014 -0.032 RESID 39 (L): N 119.888 119.888 119.035 0.853 RESID 39 (L): HA 4.269 4.269 4.068 0.201 RESID 39 (L): CA 55.940 55.940 56.758 -0.818 RESID 39 (L): CB 42.308 42.308 41.984 0.324 RESID 39 (L): H 7.760 7.760 7.461 0.299 RESID 40 (G): N 105.788 105.788 104.703 1.085 RESID 40 (G): CA 44.450 44.450 44.413 0.037 RESID 40 (G): H 7.863 7.863 7.380 0.483 RESID 41 (A): N 120.963 120.963 122.521 -1.558 RESID 41 (A): HA 4.181 4.181 4.341 -0.160 RESID 41 (A): CA 54.089 54.089 53.385 0.704 RESID 41 (A): CB 19.421 19.421 19.293 0.128 RESID 41 (A): H 7.956 7.956 8.130 -0.174 RESID 42 (V): N 116.969 116.969 119.151 -2.182 RESID 42 (V): HA 4.206 4.206 4.156 0.050 RESID 42 (V): CA 61.658 61.658 61.440 0.218 RESID 42 (V): CB 32.330 32.330 32.176 0.154 RESID 42 (V): H 7.848 7.848 7.742 0.106 RESID 43 (L): N 129.206 129.206 128.535 0.671 RESID 43 (L): HA 4.471 4.471 4.505 -0.034 RESID 43 (L): CA 52.410 52.410 52.911 -0.501 RESID 43 (L): CB 42.204 42.204 41.398 0.806 RESID 43 (L): H 8.764 8.764 8.310 0.454 RESID 44 (P): HA 4.430 4.430 4.451 -0.021 RESID 44 (P): CA 62.426 62.426 62.605 -0.179 RESID 44 (P): CB 31.857 31.857 31.823 0.034 RESID 45 (H): N 126.707 126.707 120.640 6.067 RESID 45 (H): HA 4.017 4.017 4.412 -0.395 RESID 45 (H): CA 57.747 57.747 56.751 0.996 RESID 45 (H): CB 31.007 31.007 28.903 2.104 RESID 45 (H): H 8.880 8.880 8.551 0.329 RESID 46 (G): N 115.148 115.148 113.573 1.575 RESID 46 (G): CA 45.091 45.091 44.691 0.400 RESID 46 (G): H 9.143 9.143 8.727 0.416 RESID 47 (T): N 117.455 117.455 120.729 -3.274 RESID 47 (T): HA 3.919 3.919 4.386 -0.467 RESID 47 (T): CA 65.329 65.329 62.230 3.099 RESID 47 (T): CB 70.171 70.171 69.159 1.012 RESID 47 (T): H 7.680 7.680 7.753 -0.073 RESID 48 (A): N 131.425 131.425 131.587 -0.162 RESID 48 (A): HA 4.468 4.468 4.641 -0.173 RESID 48 (A): CA 52.054 52.054 52.045 0.009 RESID 48 (A): CB 19.536 19.536 19.891 -0.355 RESID 48 (A): H 8.777 8.777 8.746 0.031 RESID 49 (V): N 122.720 122.720 121.271 1.449 RESID 49 (V): HA 3.958 3.958 4.211 -0.253 RESID 49 (V): CA 61.422 61.422 61.355 0.067 RESID 49 (V): CB 34.974 34.974 35.771 -0.797 RESID 49 (V): H 8.564 8.564 8.241 0.323 RESID 50 (E): N 129.105 129.105 127.426 1.679 RESID 50 (E): HA 4.328 4.328 4.231 0.097 RESID 50 (E): CA 55.869 55.869 56.435 -0.566 RESID 50 (E): CB 29.777 29.777 30.250 -0.473 RESID 50 (E): H 9.632 9.632 8.463 1.169 RESID 51 (L): N 126.085 126.085 127.551 -1.466 RESID 51 (L): HA 4.944 4.944 4.711 0.233 RESID 51 (L): CA 50.984 50.984 51.752 -0.768 RESID 51 (L): CB 40.919 40.919 42.001 -1.082 RESID 51 (L): H 8.474 8.474 7.891 0.583 RESID 52 (P): HA 4.492 4.492 4.460 0.032 RESID 52 (P): CA 62.130 62.130 62.848 -0.718 RESID 52 (P): CB 32.587 32.587 32.232 0.355 RESID 53 (D): N 120.950 120.950 116.745 4.205 RESID 53 (D): HA 4.675 4.675 4.319 0.356 RESID 53 (D): CA 55.120 55.120 55.240 -0.120 RESID 53 (D): CB 40.490 40.490 39.833 0.657 RESID 53 (D): H 8.737 8.737 8.685 0.052 RESID 54 (V): N 121.459 121.459 117.039 4.420 RESID 54 (V): HA 4.197 4.197 4.377 -0.180 RESID 54 (V): CA 62.030 62.030 60.563 1.467 RESID 54 (V): CB 33.327 33.327 34.953 -1.626 RESID 54 (V): H 8.161 8.161 7.966 0.195 RESID 55 (Q): N 124.703 124.703 124.347 0.356 RESID 55 (Q): HA 4.431 4.431 4.498 -0.067 RESID 55 (Q): CA 56.109 56.109 56.207 -0.098 RESID 55 (Q): CB 29.484 29.484 29.827 -0.343 RESID 55 (Q): H 8.623 8.623 8.598 0.025 RESID 56 (T): HA 4.332 4.332 3.946 0.386 RESID 56 (T): CA 61.688 61.688 62.415 -0.727 RESID 56 (T): CB 69.969 69.969 67.472 2.497 RESID 57 (A): N 127.534 127.534 120.945 6.589 RESID 57 (A): HA 4.653 4.653 4.626 0.027 RESID 57 (A): CA 50.572 50.572 51.080 -0.508 RESID 57 (A): CB 18.397 18.397 20.791 -2.394 RESID 57 (A): H 8.277 8.277 7.546 0.731 RESID 58 (P): HA 4.484 4.484 4.552 -0.068 RESID 58 (P): CA 62.410 62.410 63.322 -0.912 RESID 58 (P): CB 32.030 32.030 30.394 1.636 RESID 59 (V): N 120.618 120.618 122.434 -1.816 RESID 59 (V): HA 4.067 4.067 4.243 -0.176 RESID 59 (V): CA 62.396 62.396 61.025 1.371 RESID 59 (V): CB 32.832 32.832 34.579 -1.747 RESID 59 (V): H 8.219 8.219 7.946 0.273 RESID 60 (A): N 127.858 127.858 126.728 1.130 RESID 60 (A): HA 4.322 4.322 4.251 0.071 RESID 60 (A): CA 52.641 52.641 51.779 0.862 RESID 60 (A): CB 19.368 19.368 19.437 -0.069 RESID 60 (A): H 8.399 8.399 8.131 0.268 RESID 61 (E): N 120.215 120.215 118.452 1.763 RESID 61 (E): HA 4.305 4.305 4.119 0.186 RESID 61 (E): CA 56.778 56.778 57.568 -0.790 RESID 61 (E): CB 30.357 30.357 29.672 0.685 RESID 61 (E): H 8.405 8.405 8.571 -0.166 RESID 62 (T): N 115.392 115.392 116.751 -1.359 RESID 62 (T): HA 4.327 4.327 4.593 -0.266 RESID 62 (T): CA 61.984 61.984 61.602 0.382 RESID 62 (T): CB 69.856 69.856 71.206 -1.350 RESID 62 (T): H 8.166 8.166 8.166 -0.000 RESID 63 (V): N 122.511 122.511 122.324 0.187 RESID 63 (V): HA 4.047 4.047 4.518 -0.471 RESID 63 (V): CA 62.272 62.272 61.803 0.469 RESID 63 (V): CB 32.853 32.853 33.434 -0.581 RESID 63 (V): H 8.099 8.099 8.281 -0.182 RESID 64 (N): N 122.642 122.642 123.216 -0.574 RESID 64 (N): HA 4.623 4.623 5.076 -0.453 RESID 64 (N): CA 52.901 52.901 53.080 -0.179 RESID 64 (N): CB 38.541 38.541 40.516 -1.975 RESID 64 (N): H 8.471 8.471 8.513 -0.042 RESID 65 (L): N 123.365 123.365 123.142 0.223 RESID 65 (L): HA 4.164 4.164 4.549 -0.385 RESID 65 (L): CA 56.164 56.164 55.221 0.943 RESID 65 (L): CB 41.989 41.989 44.194 -2.204 RESID 65 (L): H 8.226 8.226 8.597 -0.371 RESID 66 (W): N 119.270 119.270 124.150 -4.880 RESID 66 (W): HA 4.644 4.644 5.005 -0.361 RESID 66 (W): CA 57.818 57.818 56.697 1.121 RESID 66 (W): CB 29.145 29.145 30.147 -1.002 RESID 66 (W): H 7.886 7.886 7.672 0.214 RESID 67 (E): N 121.087 121.087 119.767 1.320 RESID 67 (E): HA 4.224 4.224 4.476 -0.252 RESID 67 (E): CA 56.983 56.983 56.308 0.675 RESID 67 (E): CB 30.211 30.211 30.621 -0.410 RESID 67 (E): H 7.982 7.982 8.471 -0.489 RESID 68 (V): N 119.603 119.603 122.660 -3.057 RESID 68 (V): HA 3.987 3.987 4.310 -0.323 RESID 68 (V): CA 62.829 62.829 62.608 0.221 RESID 68 (V): CB 32.734 32.734 33.470 -0.736 RESID 68 (V): H 7.836 7.836 8.212 -0.376 RESID 69 (E): N 122.754 122.754 127.490 -4.736 RESID 69 (E): HA 4.183 4.183 4.721 -0.538 RESID 69 (E): CA 56.886 56.886 56.153 0.733 RESID 69 (E): CB 30.236 30.236 30.570 -0.334 RESID 69 (E): H 8.287 8.287 8.543 -0.256 RESID 70 (H): N 119.727 119.727 119.496 0.231 RESID 70 (H): H 8.145 8.145 8.140 0.005 N HA C CA CB H RESID 3 (T): 3.409 0.169 ----- -0.882 -0.014 0.335 RESID 4 (F): -1.633 0.702 ----- -0.695 2.370 -0.299 RESID 5 (A): -2.314 -0.406 ----- 1.479 0.509 0.077 RESID 6 (L): 1.358 -0.217 ----- 0.941 -1.708 1.425 RESID 7 (Q): -0.606 0.171 ----- -0.483 -1.072 -0.111 RESID 8 (G): 2.490 ----- ----- -0.290 ----- 0.911 RESID 9 (D): 3.232 -0.238 ----- 2.336 0.552 -0.363 RESID 10 (T): -6.398 0.665 ----- -2.700 2.646 -0.461 RESID 11 (L): 2.810 0.207 ----- -0.484 0.075 1.138 RESID 12 (D): -0.658 -0.226 ----- 0.595 0.256 0.546 RESID 13 (A): 0.082 -0.306 ----- 0.885 -0.934 0.243 RESID 14 (I): 0.446 -0.015 ----- 0.496 0.800 -0.635 RESID 15 (C): 1.398 0.144 ----- 1.754 0.065 -0.174 RESID 16 (V): 1.099 -0.570 ----- 1.593 -0.525 0.479 RESID 17 (R): 0.579 -0.167 ----- 1.874 0.596 -0.279 RESID 18 (Y): -3.285 0.449 ----- 1.405 0.172 -0.144 RESID 19 (Y): 0.136 -0.020 ----- -0.094 0.386 1.417 RESID 20 (G): 1.674 ----- ----- 0.607 ----- -0.605 RESID 21 (R): -2.655 -0.022 ----- 0.436 -1.194 0.010 RESID 22 (T): -3.013 -0.111 ----- 0.183 -1.063 -0.055 RESID 23 (E): 3.825 0.072 ----- 2.028 0.650 0.155 RESID 24 (G): 3.117 ----- ----- 0.550 ----- 0.541 RESID 25 (V): -4.748 0.290 ----- -0.152 2.373 0.146 RESID 26 (V): 4.739 0.039 ----- 0.853 1.206 0.590 RESID 27 (E): -0.883 -0.097 ----- 1.405 -0.242 0.178 RESID 28 (T): 0.464 0.037 ----- -0.607 0.039 -0.245 RESID 29 (V): 2.653 -0.042 ----- 0.777 0.144 0.757 RESID 30 (L): 3.079 0.017 ----- 1.339 -0.009 1.422 RESID 31 (A): -1.261 0.030 ----- -0.104 -0.478 -0.161 RESID 32 (A): -2.079 0.168 ----- -1.353 -0.171 -0.346 RESID 33 (N): 0.480 0.086 ----- 0.011 1.968 -0.615 RESID 34 (P): ----- -0.008 ----- 0.994 -0.801 ----- RESID 35 (G): 0.589 ----- ----- 0.469 ----- 0.283 RESID 36 (L): -0.191 -0.113 ----- -0.111 0.525 0.330 RESID 37 (A): -0.898 0.061 ----- 0.097 0.569 -0.338 RESID 38 (E): -1.635 0.208 ----- -1.236 0.556 -0.032 RESID 39 (L): 0.853 0.201 ----- -0.818 0.324 0.299 RESID 40 (G): 1.085 ----- ----- 0.037 ----- 0.483 RESID 41 (A): -1.558 -0.160 ----- 0.704 0.128 -0.174 RESID 42 (V): -2.182 0.050 ----- 0.218 0.154 0.106 RESID 43 (L): 0.671 -0.034 ----- -0.501 0.806 0.454 RESID 44 (P): ----- -0.021 ----- -0.179 0.034 ----- RESID 45 (H): 6.067 -0.395 ----- 0.996 2.104 0.329 RESID 46 (G): 1.575 ----- ----- 0.400 ----- 0.416 RESID 47 (T): -3.274 -0.467 ----- 3.099 1.012 -0.073 RESID 48 (A): -0.162 -0.173 ----- 0.009 -0.355 0.031 RESID 49 (V): 1.449 -0.253 ----- 0.067 -0.797 0.323 RESID 50 (E): 1.679 0.097 ----- -0.566 -0.473 1.169 RESID 51 (L): -1.466 0.233 ----- -0.768 -1.082 0.583 RESID 52 (P): ----- 0.032 ----- -0.718 0.355 ----- RESID 53 (D): 4.205 0.356 ----- -0.120 0.657 0.052 RESID 54 (V): 4.420 -0.180 ----- 1.467 -1.626 0.195 RESID 55 (Q): 0.356 -0.067 ----- -0.098 -0.343 0.025 RESID 56 (T): ----- 0.386 ----- -0.727 2.497 ----- RESID 57 (A): 6.589 0.027 ----- -0.508 -2.394 0.731 RESID 58 (P): ----- -0.068 ----- -0.912 1.636 ----- RESID 59 (V): -1.816 -0.176 ----- 1.371 -1.747 0.273 RESID 60 (A): 1.130 0.071 ----- 0.862 -0.069 0.268 RESID 61 (E): 1.763 0.186 ----- -0.790 0.685 -0.166 RESID 62 (T): -1.359 -0.266 ----- 0.382 -1.350 -0.000 RESID 63 (V): 0.187 -0.471 ----- 0.469 -0.581 -0.182 RESID 64 (N): -0.574 -0.453 ----- -0.179 -1.975 -0.042 RESID 65 (L): 0.223 -0.385 ----- 0.943 -2.204 -0.371 RESID 66 (W): -4.880 -0.361 ----- 1.121 -1.002 0.214 RESID 67 (E): 1.320 -0.252 ----- 0.675 -0.410 -0.489 RESID 68 (V): -3.057 -0.323 ----- 0.221 -0.736 -0.376 RESID 69 (E): -4.736 -0.538 ----- 0.733 -0.334 -0.256 RESID 70 (H): 0.231 ----- ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 64 Average Difference: -0.270 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 62 Average Difference: 0.048 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 68 Average Difference: -0.317 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 62 Average Difference: -0.001 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 64 Average Difference: -0.166 +/- 0.491 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 123.597 1.505 RESID 2 (K): HA 4.790 4.790 5.387 -0.597 RESID 2 (K): CA 55.349 55.349 54.676 0.673 RESID 2 (K): CB 34.348 34.348 36.111 -1.763 RESID 2 (K): H 8.576 8.576 8.135 0.441 RESID 3 (T): N 118.344 118.344 114.388 3.956 RESID 3 (T): HA 4.431 4.431 4.315 0.116 RESID 3 (T): CA 58.999 58.999 60.159 -1.160 RESID 3 (T): CB 70.310 70.310 70.542 -0.232 RESID 3 (T): H 8.411 8.411 8.369 0.042 RESID 4 (F): N 119.203 119.203 121.945 -2.742 RESID 4 (F): HA 5.265 5.265 4.757 0.508 RESID 4 (F): CA 55.599 55.599 57.372 -1.773 RESID 4 (F): CB 41.521 41.521 39.494 2.027 RESID 4 (F): H 7.738 7.738 8.232 -0.494 RESID 5 (A): N 125.356 125.356 126.106 -0.750 RESID 5 (A): HA 4.324 4.324 4.702 -0.378 RESID 5 (A): CA 52.714 52.714 51.284 1.430 RESID 5 (A): CB 19.937 19.937 20.650 -0.713 RESID 5 (A): H 9.071 9.071 8.873 0.198 RESID 6 (L): N 126.309 126.309 120.652 5.657 RESID 6 (L): HA 4.508 4.508 4.877 -0.369 RESID 6 (L): CA 53.397 53.397 52.877 0.520 RESID 6 (L): CB 42.307 42.307 45.029 -2.722 RESID 6 (L): H 9.657 9.657 8.189 1.468 RESID 7 (Q): N 119.930 119.930 121.863 -1.933 RESID 7 (Q): HA 4.177 4.177 4.081 0.096 RESID 7 (Q): CA 57.510 57.510 57.930 -0.420 RESID 7 (Q): CB 27.938 27.938 28.716 -0.778 RESID 7 (Q): H 8.647 8.647 8.690 -0.043 RESID 8 (G): N 117.081 117.081 113.633 3.448 RESID 8 (G): CA 45.345 45.345 45.632 -0.287 RESID 8 (G): H 9.812 9.812 9.104 0.708 RESID 9 (D): N 121.569 121.569 118.834 2.735 RESID 9 (D): HA 4.659 4.659 4.898 -0.239 RESID 9 (D): CA 55.639 55.639 53.627 2.012 RESID 9 (D): CB 42.127 42.127 41.671 0.456 RESID 9 (D): H 8.085 8.085 8.471 -0.386 RESID 10 (T): N 106.071 106.071 112.786 -6.715 RESID 10 (T): HA 4.984 4.984 4.356 0.628 RESID 10 (T): CA 58.309 58.309 61.662 -3.353 RESID 10 (T): CB 72.680 72.680 70.073 2.607 RESID 10 (T): H 6.920 6.920 7.503 -0.583 RESID 11 (L): N 122.591 122.591 120.579 2.012 RESID 11 (L): HA 4.131 4.131 3.959 0.172 RESID 11 (L): CA 58.327 58.327 58.559 -0.232 RESID 11 (L): CB 41.422 41.422 41.420 0.002 RESID 11 (L): H 9.621 9.621 8.545 1.076 RESID 12 (D): N 118.388 118.388 119.281 -0.893 RESID 12 (D): HA 4.141 4.141 4.377 -0.236 RESID 12 (D): CA 57.809 57.809 57.341 0.468 RESID 12 (D): CB 40.466 40.466 40.304 0.162 RESID 12 (D): H 8.561 8.561 7.999 0.562 RESID 13 (A): N 121.142 121.142 120.795 0.347 RESID 13 (A): HA 4.021 4.021 4.351 -0.330 RESID 13 (A): CA 55.237 55.237 54.297 0.940 RESID 13 (A): CB 18.509 18.509 19.489 -0.980 RESID 13 (A): H 7.870 7.870 7.639 0.231 RESID 14 (I): N 119.983 119.983 119.404 0.579 RESID 14 (I): HA 3.620 3.620 3.658 -0.038 RESID 14 (I): CA 66.066 66.066 65.904 0.162 RESID 14 (I): CB 38.623 38.623 37.909 0.714 RESID 14 (I): H 8.043 8.043 8.628 -0.585 RESID 15 (C): N 117.727 117.727 116.659 1.068 RESID 15 (C): HA 4.477 4.477 4.457 0.020 RESID 15 (C): CA 65.421 65.421 64.316 1.105 RESID 15 (C): CB 26.368 26.368 26.267 0.101 RESID 15 (C): H 8.477 8.477 8.539 -0.062 RESID 16 (V): N 120.808 120.808 119.503 1.305 RESID 16 (V): HA 3.318 3.318 3.924 -0.606 RESID 16 (V): CA 67.598 67.598 65.811 1.787 RESID 16 (V): CB 31.383 31.383 31.887 -0.504 RESID 16 (V): H 8.477 8.477 8.046 0.431 RESID 17 (R): N 119.589 119.589 119.764 -0.175 RESID 17 (R): HA 3.936 3.936 4.176 -0.240 RESID 17 (R): CA 60.184 60.184 58.557 1.627 RESID 17 (R): CB 30.681 30.681 30.204 0.477 RESID 17 (R): H 7.963 7.963 8.231 -0.268 RESID 18 (Y): N 113.897 113.897 117.151 -3.254 RESID 18 (Y): HA 4.381 4.381 4.235 0.146 RESID 18 (Y): CA 61.111 61.111 60.295 0.816 RESID 18 (Y): CB 40.011 40.011 39.769 0.242 RESID 18 (Y): H 7.833 7.833 7.992 -0.159 RESID 19 (Y): N 115.270 115.270 114.134 1.136 RESID 19 (Y): HA 4.745 4.745 4.577 0.169 RESID 19 (Y): CA 58.340 58.340 58.568 -0.228 RESID 19 (Y): CB 39.890 39.890 39.684 0.206 RESID 19 (Y): H 8.936 8.936 7.708 1.228 RESID 20 (G): N 108.099 108.099 106.235 1.864 RESID 20 (G): CA 45.800 45.800 45.136 0.664 RESID 20 (G): H 7.921 7.921 8.562 -0.641 RESID 21 (R): N 115.116 115.116 117.228 -2.112 RESID 21 (R): HA 4.733 4.733 4.619 0.114 RESID 21 (R): CA 54.720 54.720 54.701 0.019 RESID 21 (R): CB 31.265 31.265 31.431 -0.166 RESID 21 (R): H 7.495 7.495 7.839 -0.344 RESID 22 (T): N 106.239 106.239 108.948 -2.709 RESID 22 (T): HA 4.320 4.320 4.375 -0.055 RESID 22 (T): CA 62.284 62.284 62.095 0.189 RESID 22 (T): CB 69.292 69.292 69.982 -0.690 RESID 22 (T): H 8.162 8.162 8.316 -0.154 RESID 23 (E): N 126.964 126.964 122.784 4.180 RESID 23 (E): HA 4.165 4.165 4.135 0.030 RESID 23 (E): CA 58.752 58.752 57.211 1.541 RESID 23 (E): CB 28.980 28.980 29.201 -0.221 RESID 23 (E): H 8.543 8.543 8.235 0.308 RESID 24 (G): N 115.618 115.618 113.567 2.051 RESID 24 (G): CA 46.015 46.015 45.733 0.282 RESID 24 (G): H 9.112 9.112 8.480 0.632 RESID 25 (V): N 118.084 118.084 120.201 -2.117 RESID 25 (V): HA 4.004 4.004 4.024 -0.020 RESID 25 (V): CA 63.479 63.479 64.073 -0.594 RESID 25 (V): CB 33.883 33.883 32.903 0.980 RESID 25 (V): H 7.860 7.860 7.205 0.655 RESID 26 (V): N 121.094 121.094 117.332 3.762 RESID 26 (V): HA 3.757 3.757 3.730 0.027 RESID 26 (V): CA 66.861 66.861 66.090 0.771 RESID 26 (V): CB 31.890 31.890 30.964 0.926 RESID 26 (V): H 8.101 8.101 7.749 0.352 RESID 27 (E): N 119.186 119.186 119.513 -0.327 RESID 27 (E): HA 3.982 3.982 4.169 -0.187 RESID 27 (E): CA 60.660 60.660 59.055 1.605 RESID 27 (E): CB 28.456 28.456 28.883 -0.427 RESID 27 (E): H 8.910 8.910 8.738 0.172 RESID 28 (T): N 117.846 117.846 117.533 0.313 RESID 28 (T): HA 3.980 3.980 4.015 -0.035 RESID 28 (T): CA 66.119 66.119 66.567 -0.448 RESID 28 (T): CB 68.459 68.459 68.542 -0.083 RESID 28 (T): H 7.502 7.502 7.796 -0.294 RESID 29 (V): N 123.919 123.919 120.919 3.000 RESID 29 (V): HA 3.427 3.427 3.634 -0.207 RESID 29 (V): CA 67.399 67.399 66.555 0.844 RESID 29 (V): CB 31.565 31.565 30.900 0.665 RESID 29 (V): H 8.025 8.025 7.458 0.567 RESID 30 (L): N 122.820 122.820 119.254 3.566 RESID 30 (L): HA 3.975 3.975 4.058 -0.083 RESID 30 (L): CA 58.952 58.952 57.419 1.533 RESID 30 (L): CB 41.460 41.460 41.480 -0.020 RESID 30 (L): H 8.971 8.971 7.504 1.467 RESID 31 (A): N 120.021 120.021 120.525 -0.504 RESID 31 (A): HA 4.098 4.098 4.036 0.062 RESID 31 (A): CA 54.571 54.571 54.593 -0.022 RESID 31 (A): CB 17.915 17.915 18.275 -0.360 RESID 31 (A): H 7.652 7.652 7.522 0.130 RESID 32 (A): N 117.285 117.285 119.591 -2.306 RESID 32 (A): HA 4.394 4.394 4.191 0.203 RESID 32 (A): CA 52.024 52.024 53.076 -1.052 RESID 32 (A): CB 19.367 19.367 19.930 -0.563 RESID 32 (A): H 7.278 7.278 7.786 -0.508 RESID 33 (N): N 116.716 116.716 116.846 -0.130 RESID 33 (N): HA 5.186 5.186 5.103 0.083 RESID 33 (N): CA 51.229 51.229 50.864 0.365 RESID 33 (N): CB 42.413 42.413 40.358 2.055 RESID 33 (N): H 7.536 7.536 8.010 -0.474 RESID 34 (P): HA 4.487 4.487 4.580 -0.093 RESID 34 (P): CA 64.760 64.760 64.026 0.734 RESID 34 (P): CB 31.414 31.414 32.148 -0.734 RESID 35 (G): N 110.626 110.626 111.671 -1.045 RESID 35 (G): CA 45.640 45.640 44.991 0.649 RESID 35 (G): H 8.911 8.911 8.625 0.286 RESID 36 (L): N 121.614 121.614 123.166 -1.552 RESID 36 (L): HA 4.247 4.247 4.113 0.134 RESID 36 (L): CA 56.724 56.724 56.694 0.030 RESID 36 (L): CB 41.981 41.981 41.002 0.979 RESID 36 (L): H 7.974 7.974 7.615 0.359 RESID 37 (A): N 120.690 120.690 120.045 0.645 RESID 37 (A): HA 4.143 4.143 4.052 0.091 RESID 37 (A): CA 54.442 54.442 54.561 -0.119 RESID 37 (A): CB 18.998 18.998 18.464 0.534 RESID 37 (A): H 8.215 8.215 8.642 -0.427 RESID 38 (E): N 115.505 115.505 117.109 -1.604 RESID 38 (E): HA 4.291 4.291 4.267 0.024 RESID 38 (E): CA 56.988 56.988 56.425 0.563 RESID 38 (E): CB 29.839 29.839 29.392 0.447 RESID 38 (E): H 7.982 7.982 7.740 0.242 RESID 39 (L): N 119.888 119.888 120.730 -0.842 RESID 39 (L): HA 4.269 4.269 4.153 0.116 RESID 39 (L): CA 55.940 55.940 55.880 0.060 RESID 39 (L): CB 42.308 42.308 42.549 -0.241 RESID 39 (L): H 7.760 7.760 7.458 0.302 RESID 40 (G): N 105.788 105.788 105.754 0.034 RESID 40 (G): CA 44.450 44.450 44.170 0.280 RESID 40 (G): H 7.863 7.863 7.481 0.382 RESID 41 (A): N 120.963 120.963 121.991 -1.028 RESID 41 (A): HA 4.181 4.181 4.184 -0.003 RESID 41 (A): CA 54.089 54.089 53.702 0.387 RESID 41 (A): CB 19.421 19.421 19.127 0.294 RESID 41 (A): H 7.956 7.956 8.106 -0.150 RESID 42 (V): N 116.969 116.969 119.126 -2.157 RESID 42 (V): HA 4.206 4.206 4.182 0.024 RESID 42 (V): CA 61.658 61.658 61.211 0.447 RESID 42 (V): CB 32.330 32.330 33.120 -0.790 RESID 42 (V): H 7.848 7.848 7.763 0.085 RESID 43 (L): N 129.206 129.206 127.986 1.220 RESID 43 (L): HA 4.471 4.471 4.437 0.034 RESID 43 (L): CA 52.410 52.410 53.969 -1.559 RESID 43 (L): CB 42.204 42.204 40.824 1.380 RESID 43 (L): H 8.764 8.764 8.433 0.331 RESID 44 (P): HA 4.430 4.430 4.523 -0.093 RESID 44 (P): CA 62.426 62.426 62.865 -0.440 RESID 44 (P): CB 31.857 31.857 32.574 -0.717 RESID 45 (H): N 126.707 126.707 113.827 12.880 RESID 45 (H): HA 4.017 4.017 5.252 -1.235 RESID 45 (H): CA 57.747 57.747 54.363 3.384 RESID 45 (H): CB 31.007 31.007 29.491 1.516 RESID 45 (H): H 8.880 8.880 7.837 1.043 RESID 46 (G): N 115.148 115.148 111.873 3.275 RESID 46 (G): CA 45.091 45.091 45.661 -0.570 RESID 46 (G): H 9.143 9.143 8.496 0.647 RESID 47 (T): N 117.455 117.455 120.319 -2.864 RESID 47 (T): HA 3.919 3.919 4.423 -0.504 RESID 47 (T): CA 65.329 65.329 62.898 2.430 RESID 47 (T): CB 70.171 70.171 69.071 1.100 RESID 47 (T): H 7.680 7.680 7.979 -0.299 RESID 48 (A): N 131.425 131.425 129.847 1.578 RESID 48 (A): HA 4.468 4.468 4.700 -0.232 RESID 48 (A): CA 52.054 52.054 52.261 -0.207 RESID 48 (A): CB 19.536 19.536 19.675 -0.139 RESID 48 (A): H 8.777 8.777 8.609 0.168 RESID 49 (V): N 122.720 122.720 119.803 2.917 RESID 49 (V): HA 3.958 3.958 4.238 -0.280 RESID 49 (V): CA 61.422 61.422 61.486 -0.064 RESID 49 (V): CB 34.974 34.974 35.715 -0.741 RESID 49 (V): H 8.564 8.564 7.947 0.617 RESID 50 (E): N 129.105 129.105 126.540 2.565 RESID 50 (E): HA 4.328 4.328 4.287 0.041 RESID 50 (E): CA 55.869 55.869 55.776 0.093 RESID 50 (E): CB 29.777 29.777 30.474 -0.697 RESID 50 (E): H 9.632 9.632 8.644 0.988 RESID 51 (L): N 126.085 126.085 127.837 -1.752 RESID 51 (L): HA 4.944 4.944 4.749 0.195 RESID 51 (L): CA 50.984 50.984 51.949 -0.965 RESID 51 (L): CB 40.919 40.919 41.996 -1.077 RESID 51 (L): H 8.474 8.474 8.122 0.352 RESID 52 (P): HA 4.492 4.492 4.438 0.054 RESID 52 (P): CA 62.130 62.130 62.830 -0.700 RESID 52 (P): CB 32.587 32.587 32.358 0.229 RESID 53 (D): N 120.950 120.950 119.578 1.372 RESID 53 (D): HA 4.675 4.675 4.414 0.261 RESID 53 (D): CA 55.120 55.120 55.269 -0.149 RESID 53 (D): CB 40.490 40.490 40.469 0.021 RESID 53 (D): H 8.737 8.737 8.603 0.134 RESID 54 (V): N 121.459 121.459 118.221 3.238 RESID 54 (V): HA 4.197 4.197 4.370 -0.173 RESID 54 (V): CA 62.030 62.030 61.279 0.751 RESID 54 (V): CB 33.327 33.327 34.440 -1.113 RESID 54 (V): H 8.161 8.161 8.004 0.157 RESID 55 (Q): N 124.703 124.703 124.777 -0.074 RESID 55 (Q): HA 4.431 4.431 4.666 -0.235 RESID 55 (Q): CA 56.109 56.109 54.761 1.348 RESID 55 (Q): CB 29.484 29.484 30.023 -0.539 RESID 55 (Q): H 8.623 8.623 8.480 0.143 RESID 56 (T): HA 4.332 4.332 4.476 -0.144 RESID 56 (T): CA 61.688 61.688 61.765 -0.077 RESID 56 (T): CB 69.969 69.969 69.909 0.060 RESID 57 (A): N 127.534 127.534 125.252 2.282 RESID 57 (A): HA 4.653 4.653 4.230 0.423 RESID 57 (A): CA 50.572 50.572 51.771 -1.199 RESID 57 (A): CB 18.397 18.397 17.943 0.454 RESID 57 (A): H 8.277 8.277 8.436 -0.159 RESID 58 (P): HA 4.484 4.484 4.513 -0.029 RESID 58 (P): CA 62.410 62.410 62.012 0.398 RESID 58 (P): CB 32.030 32.030 32.520 -0.490 RESID 59 (V): N 120.618 120.618 119.607 1.011 RESID 59 (V): HA 4.067 4.067 3.899 0.168 RESID 59 (V): CA 62.396 62.396 63.265 -0.869 RESID 59 (V): CB 32.832 32.832 31.684 1.148 RESID 59 (V): H 8.219 8.219 8.165 0.054 RESID 60 (A): N 127.858 127.858 130.974 -3.116 RESID 60 (A): HA 4.322 4.322 4.366 -0.044 RESID 60 (A): CA 52.641 52.641 52.900 -0.259 RESID 60 (A): CB 19.368 19.368 19.220 0.148 RESID 60 (A): H 8.399 8.399 8.510 -0.111 RESID 61 (E): N 120.215 120.215 120.342 -0.127 RESID 61 (E): HA 4.305 4.305 4.379 -0.074 RESID 61 (E): CA 56.778 56.778 56.050 0.728 RESID 61 (E): CB 30.357 30.357 28.866 1.491 RESID 61 (E): H 8.405 8.405 8.423 -0.018 RESID 62 (T): N 115.392 115.392 115.343 0.049 RESID 62 (T): HA 4.327 4.327 4.440 -0.113 RESID 62 (T): CA 61.984 61.984 61.913 0.071 RESID 62 (T): CB 69.856 69.856 70.126 -0.270 RESID 62 (T): H 8.166 8.166 7.636 0.530 RESID 63 (V): N 122.511 122.511 123.168 -0.657 RESID 63 (V): HA 4.047 4.047 4.261 -0.214 RESID 63 (V): CA 62.272 62.272 61.243 1.029 RESID 63 (V): CB 32.853 32.853 33.800 -0.947 RESID 63 (V): H 8.099 8.099 8.254 -0.155 RESID 64 (N): N 122.642 122.642 124.059 -1.417 RESID 64 (N): HA 4.623 4.623 4.642 -0.019 RESID 64 (N): CA 52.901 52.901 53.406 -0.505 RESID 64 (N): CB 38.541 38.541 38.948 -0.407 RESID 64 (N): H 8.471 8.471 8.529 -0.058 RESID 65 (L): N 123.365 123.365 121.083 2.282 RESID 65 (L): HA 4.164 4.164 4.494 -0.330 RESID 65 (L): CA 56.164 56.164 54.650 1.514 RESID 65 (L): CB 41.989 41.989 43.870 -1.881 RESID 65 (L): H 8.226 8.226 8.105 0.121 RESID 66 (W): N 119.270 119.270 125.799 -6.529 RESID 66 (W): HA 4.644 4.644 4.743 -0.099 RESID 66 (W): CA 57.818 57.818 56.496 1.321 RESID 66 (W): CB 29.145 29.145 29.737 -0.592 RESID 66 (W): H 7.886 7.886 8.038 -0.152 RESID 67 (E): N 121.087 121.087 120.562 0.525 RESID 67 (E): HA 4.224 4.224 4.641 -0.417 RESID 67 (E): CA 56.983 56.983 56.221 0.762 RESID 67 (E): CB 30.211 30.211 31.562 -1.351 RESID 67 (E): H 7.982 7.982 8.469 -0.487 RESID 68 (V): N 119.603 119.603 120.435 -0.832 RESID 68 (V): HA 3.987 3.987 4.297 -0.310 RESID 68 (V): CA 62.829 62.829 62.016 0.813 RESID 68 (V): CB 32.734 32.734 31.789 0.945 RESID 68 (V): H 7.836 7.836 8.171 -0.335 RESID 69 (E): N 122.754 122.754 121.677 1.077 RESID 69 (E): HA 4.183 4.183 4.504 -0.321 RESID 69 (E): CA 56.886 56.886 55.600 1.286 RESID 69 (E): CB 30.236 30.236 29.492 0.744 RESID 69 (E): H 8.287 8.287 8.068 0.219 RESID 70 (H): N 119.727 119.727 122.333 -2.606 RESID 70 (H): H 8.145 8.145 8.302 -0.157 N HA C CA CB H RESID 3 (T): 3.956 0.116 ----- -1.160 -0.232 0.042 RESID 4 (F): -2.742 0.508 ----- -1.773 2.027 -0.494 RESID 5 (A): -0.750 -0.378 ----- 1.430 -0.713 0.198 RESID 6 (L): 5.657 -0.369 ----- 0.520 -2.722 1.468 RESID 7 (Q): -1.933 0.096 ----- -0.420 -0.778 -0.043 RESID 8 (G): 3.448 ----- ----- -0.287 ----- 0.708 RESID 9 (D): 2.735 -0.239 ----- 2.012 0.456 -0.386 RESID 10 (T): -6.715 0.628 ----- -3.353 2.607 -0.583 RESID 11 (L): 2.012 0.172 ----- -0.232 0.002 1.076 RESID 12 (D): -0.893 -0.236 ----- 0.468 0.162 0.562 RESID 13 (A): 0.347 -0.330 ----- 0.940 -0.980 0.231 RESID 14 (I): 0.579 -0.038 ----- 0.162 0.714 -0.585 RESID 15 (C): 1.068 0.020 ----- 1.105 0.101 -0.062 RESID 16 (V): 1.305 -0.606 ----- 1.787 -0.504 0.431 RESID 17 (R): -0.175 -0.240 ----- 1.627 0.477 -0.268 RESID 18 (Y): -3.254 0.146 ----- 0.816 0.242 -0.159 RESID 19 (Y): 1.136 0.169 ----- -0.228 0.206 1.228 RESID 20 (G): 1.864 ----- ----- 0.664 ----- -0.641 RESID 21 (R): -2.112 0.114 ----- 0.019 -0.166 -0.344 RESID 22 (T): -2.709 -0.055 ----- 0.189 -0.690 -0.154 RESID 23 (E): 4.180 0.030 ----- 1.541 -0.221 0.308 RESID 24 (G): 2.051 ----- ----- 0.282 ----- 0.632 RESID 25 (V): -2.117 -0.020 ----- -0.594 0.980 0.655 RESID 26 (V): 3.762 0.027 ----- 0.771 0.926 0.352 RESID 27 (E): -0.327 -0.187 ----- 1.605 -0.427 0.172 RESID 28 (T): 0.313 -0.035 ----- -0.448 -0.083 -0.294 RESID 29 (V): 3.000 -0.207 ----- 0.844 0.665 0.567 RESID 30 (L): 3.566 -0.083 ----- 1.533 -0.020 1.467 RESID 31 (A): -0.504 0.062 ----- -0.022 -0.360 0.130 RESID 32 (A): -2.306 0.203 ----- -1.052 -0.563 -0.508 RESID 33 (N): -0.130 0.083 ----- 0.365 2.055 -0.474 RESID 34 (P): ----- -0.093 ----- 0.734 -0.734 ----- RESID 35 (G): -1.045 ----- ----- 0.649 ----- 0.286 RESID 36 (L): -1.552 0.134 ----- 0.030 0.979 0.359 RESID 37 (A): 0.645 0.091 ----- -0.119 0.534 -0.427 RESID 38 (E): -1.604 0.024 ----- 0.563 0.447 0.242 RESID 39 (L): -0.842 0.116 ----- 0.060 -0.241 0.302 RESID 40 (G): 0.034 ----- ----- 0.280 ----- 0.382 RESID 41 (A): -1.028 -0.003 ----- 0.387 0.294 -0.150 RESID 42 (V): -2.157 0.024 ----- 0.447 -0.790 0.085 RESID 43 (L): 1.220 0.034 ----- -1.559 1.380 0.331 RESID 44 (P): ----- -0.093 ----- -0.440 -0.717 ----- RESID 45 (H): 12.880 -1.235 ----- 3.384 1.516 1.043 RESID 46 (G): 3.275 ----- ----- -0.570 ----- 0.647 RESID 47 (T): -2.864 -0.504 ----- 2.430 1.100 -0.299 RESID 48 (A): 1.578 -0.232 ----- -0.207 -0.139 0.168 RESID 49 (V): 2.917 -0.280 ----- -0.064 -0.741 0.617 RESID 50 (E): 2.565 0.041 ----- 0.093 -0.697 0.988 RESID 51 (L): -1.752 0.195 ----- -0.965 -1.077 0.352 RESID 52 (P): ----- 0.054 ----- -0.700 0.229 ----- RESID 53 (D): 1.372 0.261 ----- -0.149 0.021 0.134 RESID 54 (V): 3.238 -0.173 ----- 0.751 -1.113 0.157 RESID 55 (Q): -0.074 -0.235 ----- 1.348 -0.539 0.143 RESID 56 (T): ----- -0.144 ----- -0.077 0.060 ----- RESID 57 (A): 2.282 0.423 ----- -1.199 0.454 -0.159 RESID 58 (P): ----- -0.029 ----- 0.398 -0.490 ----- RESID 59 (V): 1.011 0.168 ----- -0.869 1.148 0.054 RESID 60 (A): -3.116 -0.044 ----- -0.259 0.148 -0.111 RESID 61 (E): -0.127 -0.074 ----- 0.728 1.491 -0.018 RESID 62 (T): 0.049 -0.113 ----- 0.071 -0.270 0.530 RESID 63 (V): -0.657 -0.214 ----- 1.029 -0.947 -0.155 RESID 64 (N): -1.417 -0.019 ----- -0.505 -0.407 -0.058 RESID 65 (L): 2.282 -0.330 ----- 1.514 -1.881 0.121 RESID 66 (W): -6.529 -0.099 ----- 1.321 -0.592 -0.152 RESID 67 (E): 0.525 -0.417 ----- 0.762 -1.351 -0.487 RESID 68 (V): -0.832 -0.310 ----- 0.813 0.945 -0.335 RESID 69 (E): 1.077 -0.321 ----- 1.286 0.744 0.219 RESID 70 (H): -2.606 ----- ----- ----- ----- -0.157 DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 64 Average Difference: -0.384 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 62 Average Difference: 0.075 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 68 Average Difference: -0.311 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 62 Average Difference: -0.003 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 64 Average Difference: -0.161 +/- 0.490 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 121.461 3.641 RESID 2 (K): HA 4.790 4.790 5.513 -0.723 RESID 2 (K): CA 55.349 55.349 54.830 0.520 RESID 2 (K): CB 34.348 34.348 35.744 -1.396 RESID 2 (K): H 8.576 8.576 8.393 0.183 RESID 3 (T): N 118.344 118.344 115.184 3.160 RESID 3 (T): HA 4.431 4.431 4.271 0.160 RESID 3 (T): CA 58.999 58.999 60.573 -1.574 RESID 3 (T): CB 70.310 70.310 70.351 -0.041 RESID 3 (T): H 8.411 8.411 8.062 0.349 RESID 4 (F): N 119.203 119.203 121.647 -2.444 RESID 4 (F): HA 5.265 5.265 4.742 0.523 RESID 4 (F): CA 55.599 55.599 56.420 -0.821 RESID 4 (F): CB 41.521 41.521 39.662 1.859 RESID 4 (F): H 7.738 7.738 8.102 -0.364 RESID 5 (A): N 125.356 125.356 126.348 -0.992 RESID 5 (A): HA 4.324 4.324 4.864 -0.540 RESID 5 (A): CA 52.714 52.714 51.096 1.618 RESID 5 (A): CB 19.937 19.937 18.969 0.968 RESID 5 (A): H 9.071 9.071 8.669 0.402 RESID 6 (L): N 126.309 126.309 124.293 2.016 RESID 6 (L): HA 4.508 4.508 4.721 -0.213 RESID 6 (L): CA 53.397 53.397 52.643 0.754 RESID 6 (L): CB 42.307 42.307 43.705 -1.398 RESID 6 (L): H 9.657 9.657 7.909 1.748 RESID 7 (Q): N 119.930 119.930 121.641 -1.711 RESID 7 (Q): HA 4.177 4.177 4.076 0.101 RESID 7 (Q): CA 57.510 57.510 57.804 -0.294 RESID 7 (Q): CB 27.938 27.938 28.580 -0.642 RESID 7 (Q): H 8.647 8.647 8.686 -0.039 RESID 8 (G): N 117.081 117.081 113.981 3.100 RESID 8 (G): CA 45.345 45.345 45.637 -0.292 RESID 8 (G): H 9.812 9.812 8.954 0.858 RESID 9 (D): N 121.569 121.569 119.122 2.447 RESID 9 (D): HA 4.659 4.659 4.913 -0.254 RESID 9 (D): CA 55.639 55.639 53.448 2.191 RESID 9 (D): CB 42.127 42.127 41.240 0.887 RESID 9 (D): H 8.085 8.085 8.543 -0.458 RESID 10 (T): N 106.071 106.071 111.063 -4.992 RESID 10 (T): HA 4.984 4.984 4.322 0.662 RESID 10 (T): CA 58.309 58.309 60.531 -2.222 RESID 10 (T): CB 72.680 72.680 70.305 2.375 RESID 10 (T): H 6.920 6.920 7.437 -0.517 RESID 11 (L): N 122.591 122.591 119.643 2.948 RESID 11 (L): HA 4.131 4.131 3.980 0.151 RESID 11 (L): CA 58.327 58.327 58.645 -0.319 RESID 11 (L): CB 41.422 41.422 41.442 -0.020 RESID 11 (L): H 9.621 9.621 8.774 0.847 RESID 12 (D): N 118.388 118.388 118.900 -0.512 RESID 12 (D): HA 4.141 4.141 4.417 -0.276 RESID 12 (D): CA 57.809 57.809 57.084 0.725 RESID 12 (D): CB 40.466 40.466 40.217 0.249 RESID 12 (D): H 8.561 8.561 8.061 0.500 RESID 13 (A): N 121.142 121.142 121.442 -0.300 RESID 13 (A): HA 4.021 4.021 4.336 -0.315 RESID 13 (A): CA 55.237 55.237 54.326 0.911 RESID 13 (A): CB 18.509 18.509 19.415 -0.906 RESID 13 (A): H 7.870 7.870 7.608 0.262 RESID 14 (I): N 119.983 119.983 119.582 0.401 RESID 14 (I): HA 3.620 3.620 3.609 0.011 RESID 14 (I): CA 66.066 66.066 65.644 0.422 RESID 14 (I): CB 38.623 38.623 37.788 0.835 RESID 14 (I): H 8.043 8.043 8.569 -0.526 RESID 15 (C): N 117.727 117.727 116.418 1.309 RESID 15 (C): HA 4.477 4.477 4.341 0.136 RESID 15 (C): CA 65.421 65.421 65.257 0.164 RESID 15 (C): CB 26.368 26.368 27.233 -0.865 RESID 15 (C): H 8.477 8.477 8.397 0.080 RESID 16 (V): N 120.808 120.808 118.240 2.568 RESID 16 (V): HA 3.318 3.318 4.018 -0.700 RESID 16 (V): CA 67.598 67.598 65.450 2.148 RESID 16 (V): CB 31.383 31.383 31.332 0.051 RESID 16 (V): H 8.477 8.477 8.001 0.476 RESID 17 (R): N 119.589 119.589 119.620 -0.031 RESID 17 (R): HA 3.936 3.936 4.206 -0.270 RESID 17 (R): CA 60.184 60.184 58.683 1.501 RESID 17 (R): CB 30.681 30.681 30.490 0.191 RESID 17 (R): H 7.963 7.963 7.842 0.121 RESID 18 (Y): N 113.897 113.897 117.076 -3.179 RESID 18 (Y): HA 4.381 4.381 4.300 0.081 RESID 18 (Y): CA 61.111 61.111 60.265 0.846 RESID 18 (Y): CB 40.011 40.011 38.739 1.272 RESID 18 (Y): H 7.833 7.833 8.430 -0.597 RESID 19 (Y): N 115.270 115.270 116.000 -0.730 RESID 19 (Y): HA 4.745 4.745 4.547 0.198 RESID 19 (Y): CA 58.340 58.340 59.313 -0.973 RESID 19 (Y): CB 39.890 39.890 39.027 0.863 RESID 19 (Y): H 8.936 8.936 7.633 1.303 RESID 20 (G): N 108.099 108.099 105.492 2.607 RESID 20 (G): CA 45.800 45.800 45.119 0.681 RESID 20 (G): H 7.921 7.921 8.354 -0.433 RESID 21 (R): N 115.116 115.116 117.154 -2.038 RESID 21 (R): HA 4.733 4.733 4.643 0.090 RESID 21 (R): CA 54.720 54.720 54.648 0.073 RESID 21 (R): CB 31.265 31.265 31.328 -0.063 RESID 21 (R): H 7.495 7.495 7.751 -0.256 RESID 22 (T): N 106.239 106.239 108.821 -2.582 RESID 22 (T): HA 4.320 4.320 4.364 -0.043 RESID 22 (T): CA 62.284 62.284 61.871 0.413 RESID 22 (T): CB 69.292 69.292 69.971 -0.678 RESID 22 (T): H 8.162 8.162 8.269 -0.107 RESID 23 (E): N 126.964 126.964 123.614 3.350 RESID 23 (E): HA 4.165 4.165 4.052 0.113 RESID 23 (E): CA 58.752 58.752 57.838 0.914 RESID 23 (E): CB 28.980 28.980 29.003 -0.023 RESID 23 (E): H 8.543 8.543 8.305 0.238 RESID 24 (G): N 115.618 115.618 113.330 2.288 RESID 24 (G): CA 46.015 46.015 45.659 0.356 RESID 24 (G): H 9.112 9.112 8.664 0.448 RESID 25 (V): N 118.084 118.084 121.103 -3.019 RESID 25 (V): HA 4.004 4.004 3.991 0.013 RESID 25 (V): CA 63.479 63.479 62.706 0.773 RESID 25 (V): CB 33.883 33.883 31.849 2.034 RESID 25 (V): H 7.860 7.860 7.627 0.233 RESID 26 (V): N 121.094 121.094 117.356 3.738 RESID 26 (V): HA 3.757 3.757 3.649 0.108 RESID 26 (V): CA 66.861 66.861 66.563 0.298 RESID 26 (V): CB 31.890 31.890 31.306 0.584 RESID 26 (V): H 8.101 8.101 8.074 0.027 RESID 27 (E): N 119.186 119.186 118.942 0.244 RESID 27 (E): HA 3.982 3.982 4.032 -0.050 RESID 27 (E): CA 60.660 60.660 59.087 1.573 RESID 27 (E): CB 28.456 28.456 29.080 -0.624 RESID 27 (E): H 8.910 8.910 8.785 0.125 RESID 28 (T): N 117.846 117.846 116.930 0.916 RESID 28 (T): HA 3.980 3.980 4.015 -0.035 RESID 28 (T): CA 66.119 66.119 65.920 0.199 RESID 28 (T): CB 68.459 68.459 68.749 -0.290 RESID 28 (T): H 7.502 7.502 7.737 -0.235 RESID 29 (V): N 123.919 123.919 122.056 1.863 RESID 29 (V): HA 3.427 3.427 3.680 -0.253 RESID 29 (V): CA 67.399 67.399 66.670 0.729 RESID 29 (V): CB 31.565 31.565 31.054 0.511 RESID 29 (V): H 8.025 8.025 7.576 0.449 RESID 30 (L): N 122.820 122.820 118.159 4.661 RESID 30 (L): HA 3.975 3.975 4.139 -0.164 RESID 30 (L): CA 58.952 58.952 57.700 1.252 RESID 30 (L): CB 41.460 41.460 41.486 -0.026 RESID 30 (L): H 8.971 8.971 7.858 1.113 RESID 31 (A): N 120.021 120.021 120.828 -0.807 RESID 31 (A): HA 4.098 4.098 4.141 -0.043 RESID 31 (A): CA 54.571 54.571 54.490 0.081 RESID 31 (A): CB 17.915 17.915 18.291 -0.376 RESID 31 (A): H 7.652 7.652 7.558 0.094 RESID 32 (A): N 117.285 117.285 119.932 -2.647 RESID 32 (A): HA 4.394 4.394 4.269 0.125 RESID 32 (A): CA 52.024 52.024 53.063 -1.039 RESID 32 (A): CB 19.367 19.367 20.057 -0.690 RESID 32 (A): H 7.278 7.278 7.945 -0.667 RESID 33 (N): N 116.716 116.716 116.868 -0.152 RESID 33 (N): HA 5.186 5.186 5.215 -0.029 RESID 33 (N): CA 51.229 51.229 50.923 0.306 RESID 33 (N): CB 42.413 42.413 40.664 1.749 RESID 33 (N): H 7.536 7.536 8.171 -0.635 RESID 34 (P): HA 4.487 4.487 4.623 -0.136 RESID 34 (P): CA 64.760 64.760 63.834 0.926 RESID 34 (P): CB 31.414 31.414 32.017 -0.603 RESID 35 (G): N 110.626 110.626 111.008 -0.382 RESID 35 (G): CA 45.640 45.640 45.170 0.470 RESID 35 (G): H 8.911 8.911 8.594 0.317 RESID 36 (L): N 121.614 121.614 122.813 -1.199 RESID 36 (L): HA 4.247 4.247 4.167 0.080 RESID 36 (L): CA 56.724 56.724 57.627 -0.903 RESID 36 (L): CB 41.981 41.981 41.055 0.926 RESID 36 (L): H 7.974 7.974 7.472 0.502 RESID 37 (A): N 120.690 120.690 121.856 -1.166 RESID 37 (A): HA 4.143 4.143 4.040 0.103 RESID 37 (A): CA 54.442 54.442 54.821 -0.379 RESID 37 (A): CB 18.998 18.998 18.215 0.783 RESID 37 (A): H 8.215 8.215 8.575 -0.360 RESID 38 (E): N 115.505 115.505 117.301 -1.796 RESID 38 (E): HA 4.291 4.291 4.062 0.229 RESID 38 (E): CA 56.988 56.988 58.233 -1.245 RESID 38 (E): CB 29.839 29.839 29.095 0.744 RESID 38 (E): H 7.982 7.982 8.571 -0.589 RESID 39 (L): N 119.888 119.888 119.558 0.330 RESID 39 (L): HA 4.269 4.269 4.037 0.232 RESID 39 (L): CA 55.940 55.940 56.517 -0.577 RESID 39 (L): CB 42.308 42.308 42.619 -0.311 RESID 39 (L): H 7.760 7.760 7.501 0.259 RESID 40 (G): N 105.788 105.788 104.336 1.452 RESID 40 (G): CA 44.450 44.450 44.511 -0.062 RESID 40 (G): H 7.863 7.863 7.447 0.416 RESID 41 (A): N 120.963 120.963 122.783 -1.820 RESID 41 (A): HA 4.181 4.181 4.418 -0.237 RESID 41 (A): CA 54.089 54.089 53.164 0.925 RESID 41 (A): CB 19.421 19.421 19.312 0.109 RESID 41 (A): H 7.956 7.956 8.170 -0.214 RESID 42 (V): N 116.969 116.969 120.755 -3.786 RESID 42 (V): HA 4.206 4.206 4.148 0.058 RESID 42 (V): CA 61.658 61.658 61.622 0.036 RESID 42 (V): CB 32.330 32.330 32.914 -0.584 RESID 42 (V): H 7.848 7.848 7.893 -0.045 RESID 43 (L): N 129.206 129.206 124.823 4.383 RESID 43 (L): HA 4.471 4.471 4.683 -0.212 RESID 43 (L): CA 52.410 52.410 51.124 1.286 RESID 43 (L): CB 42.204 42.204 40.725 1.479 RESID 43 (L): H 8.764 8.764 8.248 0.516 RESID 44 (P): HA 4.430 4.430 4.505 -0.075 RESID 44 (P): CA 62.426 62.426 62.648 -0.222 RESID 44 (P): CB 31.857 31.857 31.970 -0.113 RESID 45 (H): N 126.707 126.707 120.671 6.036 RESID 45 (H): HA 4.017 4.017 4.494 -0.477 RESID 45 (H): CA 57.747 57.747 56.724 1.023 RESID 45 (H): CB 31.007 31.007 28.316 2.692 RESID 45 (H): H 8.880 8.880 8.638 0.242 RESID 46 (G): N 115.148 115.148 112.548 2.600 RESID 46 (G): CA 45.091 45.091 44.860 0.231 RESID 46 (G): H 9.143 9.143 8.473 0.670 RESID 47 (T): N 117.455 117.455 120.985 -3.530 RESID 47 (T): HA 3.919 3.919 4.512 -0.593 RESID 47 (T): CA 65.329 65.329 62.350 2.979 RESID 47 (T): CB 70.171 70.171 68.882 1.288 RESID 47 (T): H 7.680 7.680 7.980 -0.300 RESID 48 (A): N 131.425 131.425 130.727 0.698 RESID 48 (A): HA 4.468 4.468 4.794 -0.326 RESID 48 (A): CA 52.054 52.054 51.477 0.577 RESID 48 (A): CB 19.536 19.536 20.055 -0.519 RESID 48 (A): H 8.777 8.777 8.700 0.077 RESID 49 (V): N 122.720 122.720 120.752 1.968 RESID 49 (V): HA 3.958 3.958 4.266 -0.308 RESID 49 (V): CA 61.422 61.422 61.154 0.268 RESID 49 (V): CB 34.974 34.974 36.258 -1.284 RESID 49 (V): H 8.564 8.564 8.268 0.296 RESID 50 (E): N 129.105 129.105 125.904 3.201 RESID 50 (E): HA 4.328 4.328 4.311 0.017 RESID 50 (E): CA 55.869 55.869 56.211 -0.342 RESID 50 (E): CB 29.777 29.777 30.795 -1.018 RESID 50 (E): H 9.632 9.632 8.466 1.166 RESID 51 (L): N 126.085 126.085 128.081 -1.996 RESID 51 (L): HA 4.944 4.944 4.803 0.141 RESID 51 (L): CA 50.984 50.984 51.861 -0.877 RESID 51 (L): CB 40.919 40.919 41.127 -0.208 RESID 51 (L): H 8.474 8.474 8.519 -0.045 RESID 52 (P): HA 4.492 4.492 4.440 0.052 RESID 52 (P): CA 62.130 62.130 62.920 -0.790 RESID 52 (P): CB 32.587 32.587 32.371 0.216 RESID 53 (D): N 120.950 120.950 120.478 0.472 RESID 53 (D): HA 4.675 4.675 4.429 0.246 RESID 53 (D): CA 55.120 55.120 55.259 -0.139 RESID 53 (D): CB 40.490 40.490 40.596 -0.106 RESID 53 (D): H 8.737 8.737 8.612 0.125 RESID 54 (V): N 121.459 121.459 118.289 3.170 RESID 54 (V): HA 4.197 4.197 4.392 -0.195 RESID 54 (V): CA 62.030 62.030 60.589 1.441 RESID 54 (V): CB 33.327 33.327 34.482 -1.155 RESID 54 (V): H 8.161 8.161 7.990 0.171 RESID 55 (Q): N 124.703 124.703 124.768 -0.065 RESID 55 (Q): HA 4.431 4.431 4.231 0.200 RESID 55 (Q): CA 56.109 56.109 56.888 -0.779 RESID 55 (Q): CB 29.484 29.484 29.136 0.348 RESID 55 (Q): H 8.623 8.623 8.333 0.290 RESID 56 (T): HA 4.332 4.332 4.032 0.300 RESID 56 (T): CA 61.688 61.688 62.516 -0.828 RESID 56 (T): CB 69.969 69.969 67.926 2.043 RESID 57 (A): N 127.534 127.534 122.001 5.533 RESID 57 (A): HA 4.653 4.653 4.691 -0.038 RESID 57 (A): CA 50.572 50.572 50.464 0.108 RESID 57 (A): CB 18.397 18.397 20.548 -2.151 RESID 57 (A): H 8.277 8.277 7.472 0.805 RESID 58 (P): HA 4.484 4.484 4.499 -0.015 RESID 58 (P): CA 62.410 62.410 63.709 -1.299 RESID 58 (P): CB 32.030 32.030 30.927 1.103 RESID 59 (V): N 120.618 120.618 119.901 0.717 RESID 59 (V): HA 4.067 4.067 4.334 -0.267 RESID 59 (V): CA 62.396 62.396 60.945 1.451 RESID 59 (V): CB 32.832 32.832 32.353 0.479 RESID 59 (V): H 8.219 8.219 7.842 0.377 RESID 60 (A): N 127.858 127.858 125.538 2.320 RESID 60 (A): HA 4.322 4.322 4.340 -0.018 RESID 60 (A): CA 52.641 52.641 52.624 0.017 RESID 60 (A): CB 19.368 19.368 18.324 1.044 RESID 60 (A): H 8.399 8.399 8.134 0.265 RESID 61 (E): N 120.215 120.215 123.845 -3.630 RESID 61 (E): HA 4.305 4.305 4.298 0.007 RESID 61 (E): CA 56.778 56.778 56.854 -0.076 RESID 61 (E): CB 30.357 30.357 30.783 -0.426 RESID 61 (E): H 8.405 8.405 8.174 0.231 RESID 62 (T): N 115.392 115.392 115.566 -0.174 RESID 62 (T): HA 4.327 4.327 4.010 0.317 RESID 62 (T): CA 61.984 61.984 62.728 -0.744 RESID 62 (T): CB 69.856 69.856 68.543 1.313 RESID 62 (T): H 8.166 8.166 8.237 -0.071 RESID 63 (V): N 122.511 122.511 120.261 2.250 RESID 63 (V): HA 4.047 4.047 4.255 -0.208 RESID 63 (V): CA 62.272 62.272 61.607 0.665 RESID 63 (V): CB 32.853 32.853 33.360 -0.507 RESID 63 (V): H 8.099 8.099 7.583 0.516 RESID 64 (N): N 122.642 122.642 123.335 -0.693 RESID 64 (N): HA 4.623 4.623 4.724 -0.101 RESID 64 (N): CA 52.901 52.901 53.975 -1.075 RESID 64 (N): CB 38.541 38.541 39.022 -0.481 RESID 64 (N): H 8.471 8.471 8.444 0.027 RESID 65 (L): N 123.365 123.365 114.750 8.615 RESID 65 (L): HA 4.164 4.164 4.290 -0.126 RESID 65 (L): CA 56.164 56.164 53.714 2.450 RESID 65 (L): CB 41.989 41.989 42.828 -0.840 RESID 65 (L): H 8.226 8.226 7.975 0.251 RESID 66 (W): N 119.270 119.270 120.012 -0.742 RESID 66 (W): HA 4.644 4.644 5.062 -0.418 RESID 66 (W): CA 57.818 57.818 57.690 0.128 RESID 66 (W): CB 29.145 29.145 29.830 -0.685 RESID 66 (W): H 7.886 7.886 8.089 -0.203 RESID 67 (E): N 121.087 121.087 119.571 1.516 RESID 67 (E): HA 4.224 4.224 4.593 -0.369 RESID 67 (E): CA 56.983 56.983 56.421 0.562 RESID 67 (E): CB 30.211 30.211 31.456 -1.245 RESID 67 (E): H 7.982 7.982 8.518 -0.536 RESID 68 (V): N 119.603 119.603 124.458 -4.855 RESID 68 (V): HA 3.987 3.987 4.325 -0.338 RESID 68 (V): CA 62.829 62.829 62.586 0.243 RESID 68 (V): CB 32.734 32.734 32.151 0.583 RESID 68 (V): H 7.836 7.836 8.602 -0.766 RESID 69 (E): N 122.754 122.754 120.330 2.424 RESID 69 (E): HA 4.183 4.183 4.448 -0.265 RESID 69 (E): CA 56.886 56.886 56.340 0.546 RESID 69 (E): CB 30.236 30.236 29.475 0.761 RESID 69 (E): H 8.287 8.287 8.226 0.061 RESID 70 (H): N 119.727 119.727 118.124 1.603 RESID 70 (H): H 8.145 8.145 7.534 0.611 N HA C CA CB H RESID 3 (T): 3.160 0.160 ----- -1.574 -0.041 0.349 RESID 4 (F): -2.444 0.523 ----- -0.821 1.859 -0.364 RESID 5 (A): -0.992 -0.540 ----- 1.618 0.968 0.402 RESID 6 (L): 2.016 -0.213 ----- 0.754 -1.398 1.748 RESID 7 (Q): -1.711 0.101 ----- -0.294 -0.642 -0.039 RESID 8 (G): 3.100 ----- ----- -0.292 ----- 0.858 RESID 9 (D): 2.447 -0.254 ----- 2.191 0.887 -0.458 RESID 10 (T): -4.992 0.662 ----- -2.222 2.375 -0.517 RESID 11 (L): 2.948 0.151 ----- -0.319 -0.020 0.847 RESID 12 (D): -0.512 -0.276 ----- 0.725 0.249 0.500 RESID 13 (A): -0.300 -0.315 ----- 0.911 -0.906 0.262 RESID 14 (I): 0.401 0.011 ----- 0.422 0.835 -0.526 RESID 15 (C): 1.309 0.136 ----- 0.164 -0.865 0.080 RESID 16 (V): 2.568 -0.700 ----- 2.148 0.051 0.476 RESID 17 (R): -0.031 -0.270 ----- 1.501 0.191 0.121 RESID 18 (Y): -3.179 0.081 ----- 0.846 1.272 -0.597 RESID 19 (Y): -0.730 0.198 ----- -0.973 0.863 1.303 RESID 20 (G): 2.607 ----- ----- 0.681 ----- -0.433 RESID 21 (R): -2.038 0.090 ----- 0.073 -0.063 -0.256 RESID 22 (T): -2.582 -0.043 ----- 0.413 -0.678 -0.107 RESID 23 (E): 3.350 0.113 ----- 0.914 -0.023 0.238 RESID 24 (G): 2.288 ----- ----- 0.356 ----- 0.448 RESID 25 (V): -3.019 0.013 ----- 0.773 2.034 0.233 RESID 26 (V): 3.738 0.108 ----- 0.298 0.584 0.027 RESID 27 (E): 0.244 -0.050 ----- 1.573 -0.624 0.125 RESID 28 (T): 0.916 -0.035 ----- 0.199 -0.290 -0.235 RESID 29 (V): 1.863 -0.253 ----- 0.729 0.511 0.449 RESID 30 (L): 4.661 -0.164 ----- 1.252 -0.026 1.113 RESID 31 (A): -0.807 -0.043 ----- 0.081 -0.376 0.094 RESID 32 (A): -2.647 0.125 ----- -1.039 -0.690 -0.667 RESID 33 (N): -0.152 -0.029 ----- 0.306 1.749 -0.635 RESID 34 (P): ----- -0.136 ----- 0.926 -0.603 ----- RESID 35 (G): -0.382 ----- ----- 0.470 ----- 0.317 RESID 36 (L): -1.199 0.080 ----- -0.903 0.926 0.502 RESID 37 (A): -1.166 0.103 ----- -0.379 0.783 -0.360 RESID 38 (E): -1.796 0.229 ----- -1.245 0.744 -0.589 RESID 39 (L): 0.330 0.232 ----- -0.577 -0.311 0.259 RESID 40 (G): 1.452 ----- ----- -0.062 ----- 0.416 RESID 41 (A): -1.820 -0.237 ----- 0.925 0.109 -0.214 RESID 42 (V): -3.786 0.058 ----- 0.036 -0.584 -0.045 RESID 43 (L): 4.383 -0.212 ----- 1.286 1.479 0.516 RESID 44 (P): ----- -0.075 ----- -0.222 -0.113 ----- RESID 45 (H): 6.036 -0.477 ----- 1.023 2.692 0.242 RESID 46 (G): 2.600 ----- ----- 0.231 ----- 0.670 RESID 47 (T): -3.530 -0.593 ----- 2.979 1.288 -0.300 RESID 48 (A): 0.698 -0.326 ----- 0.577 -0.519 0.077 RESID 49 (V): 1.968 -0.308 ----- 0.268 -1.284 0.296 RESID 50 (E): 3.201 0.017 ----- -0.342 -1.018 1.166 RESID 51 (L): -1.996 0.141 ----- -0.877 -0.208 -0.045 RESID 52 (P): ----- 0.052 ----- -0.790 0.216 ----- RESID 53 (D): 0.472 0.246 ----- -0.139 -0.106 0.125 RESID 54 (V): 3.170 -0.195 ----- 1.441 -1.155 0.171 RESID 55 (Q): -0.065 0.200 ----- -0.779 0.348 0.290 RESID 56 (T): ----- 0.300 ----- -0.828 2.043 ----- RESID 57 (A): 5.533 -0.038 ----- 0.108 -2.151 0.805 RESID 58 (P): ----- -0.015 ----- -1.299 1.103 ----- RESID 59 (V): 0.717 -0.267 ----- 1.451 0.479 0.377 RESID 60 (A): 2.320 -0.018 ----- 0.017 1.044 0.265 RESID 61 (E): -3.630 0.007 ----- -0.076 -0.426 0.231 RESID 62 (T): -0.174 0.317 ----- -0.744 1.313 -0.071 RESID 63 (V): 2.250 -0.208 ----- 0.665 -0.507 0.516 RESID 64 (N): -0.693 -0.101 ----- -1.075 -0.481 0.027 RESID 65 (L): 8.615 -0.126 ----- 2.450 -0.840 0.251 RESID 66 (W): -0.742 -0.418 ----- 0.128 -0.685 -0.203 RESID 67 (E): 1.516 -0.369 ----- 0.562 -1.245 -0.536 RESID 68 (V): -4.855 -0.338 ----- 0.243 0.583 -0.766 RESID 69 (E): 2.424 -0.265 ----- 0.546 0.761 0.061 RESID 70 (H): 1.603 ----- ----- ----- ----- 0.611 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 64 Average Difference: -0.603 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 62 Average Difference: 0.067 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 68 Average Difference: -0.263 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 62 Average Difference: -0.162 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 64 Average Difference: -0.158 +/- 0.501 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 122.125 2.977 RESID 2 (K): HA 4.790 4.790 5.420 -0.630 RESID 2 (K): CA 55.349 55.349 54.710 0.639 RESID 2 (K): CB 34.348 34.348 36.495 -2.147 RESID 2 (K): H 8.576 8.576 8.083 0.493 RESID 3 (T): N 118.344 118.344 114.934 3.410 RESID 3 (T): HA 4.431 4.431 4.310 0.121 RESID 3 (T): CA 58.999 58.999 60.650 -1.651 RESID 3 (T): CB 70.310 70.310 70.462 -0.152 RESID 3 (T): H 8.411 8.411 8.579 -0.168 RESID 4 (F): N 119.203 119.203 121.633 -2.430 RESID 4 (F): HA 5.265 5.265 4.768 0.497 RESID 4 (F): CA 55.599 55.599 57.805 -2.206 RESID 4 (F): CB 41.521 41.521 39.648 1.873 RESID 4 (F): H 7.738 7.738 8.215 -0.477 RESID 5 (A): N 125.356 125.356 125.937 -0.581 RESID 5 (A): HA 4.324 4.324 4.728 -0.404 RESID 5 (A): CA 52.714 52.714 51.061 1.653 RESID 5 (A): CB 19.937 19.937 21.020 -1.083 RESID 5 (A): H 9.071 9.071 8.980 0.091 RESID 6 (L): N 126.309 126.309 120.491 5.818 RESID 6 (L): HA 4.508 4.508 4.813 -0.305 RESID 6 (L): CA 53.397 53.397 53.087 0.310 RESID 6 (L): CB 42.307 42.307 45.313 -3.006 RESID 6 (L): H 9.657 9.657 8.253 1.404 RESID 7 (Q): N 119.930 119.930 121.980 -2.050 RESID 7 (Q): HA 4.177 4.177 4.122 0.055 RESID 7 (Q): CA 57.510 57.510 57.670 -0.160 RESID 7 (Q): CB 27.938 27.938 28.945 -1.007 RESID 7 (Q): H 8.647 8.647 8.787 -0.140 RESID 8 (G): N 117.081 117.081 113.862 3.219 RESID 8 (G): CA 45.345 45.345 45.620 -0.275 RESID 8 (G): H 9.812 9.812 8.942 0.870 RESID 9 (D): N 121.569 121.569 118.788 2.781 RESID 9 (D): HA 4.659 4.659 4.980 -0.321 RESID 9 (D): CA 55.639 55.639 53.295 2.344 RESID 9 (D): CB 42.127 42.127 41.873 0.254 RESID 9 (D): H 8.085 8.085 8.322 -0.237 RESID 10 (T): N 106.071 106.071 112.343 -6.272 RESID 10 (T): HA 4.984 4.984 4.293 0.691 RESID 10 (T): CA 58.309 58.309 60.993 -2.684 RESID 10 (T): CB 72.680 72.680 70.175 2.505 RESID 10 (T): H 6.920 6.920 7.355 -0.435 RESID 11 (L): N 122.591 122.591 120.063 2.528 RESID 11 (L): HA 4.131 4.131 3.928 0.203 RESID 11 (L): CA 58.327 58.327 58.484 -0.157 RESID 11 (L): CB 41.422 41.422 41.170 0.252 RESID 11 (L): H 9.621 9.621 8.463 1.158 RESID 12 (D): N 118.388 118.388 119.307 -0.919 RESID 12 (D): HA 4.141 4.141 4.336 -0.195 RESID 12 (D): CA 57.809 57.809 57.239 0.570 RESID 12 (D): CB 40.466 40.466 40.834 -0.368 RESID 12 (D): H 8.561 8.561 7.945 0.616 RESID 13 (A): N 121.142 121.142 120.874 0.268 RESID 13 (A): HA 4.021 4.021 4.328 -0.307 RESID 13 (A): CA 55.237 55.237 54.246 0.991 RESID 13 (A): CB 18.509 18.509 19.467 -0.958 RESID 13 (A): H 7.870 7.870 7.627 0.243 RESID 14 (I): N 119.983 119.983 119.570 0.413 RESID 14 (I): HA 3.620 3.620 3.653 -0.033 RESID 14 (I): CA 66.066 66.066 65.634 0.432 RESID 14 (I): CB 38.623 38.623 37.803 0.820 RESID 14 (I): H 8.043 8.043 8.669 -0.626 RESID 15 (C): N 117.727 117.727 116.634 1.093 RESID 15 (C): HA 4.477 4.477 4.463 0.014 RESID 15 (C): CA 65.421 65.421 64.019 1.402 RESID 15 (C): CB 26.368 26.368 25.979 0.390 RESID 15 (C): H 8.477 8.477 8.582 -0.105 RESID 16 (V): N 120.808 120.808 119.764 1.044 RESID 16 (V): HA 3.318 3.318 4.028 -0.710 RESID 16 (V): CA 67.598 67.598 65.642 1.956 RESID 16 (V): CB 31.383 31.383 31.718 -0.335 RESID 16 (V): H 8.477 8.477 8.119 0.358 RESID 17 (R): N 119.589 119.589 119.455 0.134 RESID 17 (R): HA 3.936 3.936 4.222 -0.286 RESID 17 (R): CA 60.184 60.184 58.672 1.512 RESID 17 (R): CB 30.681 30.681 30.145 0.536 RESID 17 (R): H 7.963 7.963 8.103 -0.140 RESID 18 (Y): N 113.897 113.897 117.302 -3.405 RESID 18 (Y): HA 4.381 4.381 4.314 0.067 RESID 18 (Y): CA 61.111 61.111 60.332 0.779 RESID 18 (Y): CB 40.011 40.011 39.746 0.265 RESID 18 (Y): H 7.833 7.833 8.149 -0.316 RESID 19 (Y): N 115.270 115.270 113.697 1.573 RESID 19 (Y): HA 4.745 4.745 4.560 0.185 RESID 19 (Y): CA 58.340 58.340 58.516 -0.176 RESID 19 (Y): CB 39.890 39.890 39.797 0.093 RESID 19 (Y): H 8.936 8.936 7.795 1.141 RESID 20 (G): N 108.099 108.099 105.707 2.392 RESID 20 (G): CA 45.800 45.800 45.150 0.650 RESID 20 (G): H 7.921 7.921 8.467 -0.546 RESID 21 (R): N 115.116 115.116 117.623 -2.507 RESID 21 (R): HA 4.733 4.733 4.688 0.045 RESID 21 (R): CA 54.720 54.720 54.518 0.202 RESID 21 (R): CB 31.265 31.265 31.584 -0.319 RESID 21 (R): H 7.495 7.495 7.856 -0.361 RESID 22 (T): N 106.239 106.239 109.692 -3.453 RESID 22 (T): HA 4.320 4.320 4.424 -0.104 RESID 22 (T): CA 62.284 62.284 62.650 -0.366 RESID 22 (T): CB 69.292 69.292 70.092 -0.800 RESID 22 (T): H 8.162 8.162 8.335 -0.173 RESID 23 (E): N 126.964 126.964 122.843 4.121 RESID 23 (E): HA 4.165 4.165 4.123 0.042 RESID 23 (E): CA 58.752 58.752 57.263 1.489 RESID 23 (E): CB 28.980 28.980 29.020 -0.040 RESID 23 (E): H 8.543 8.543 8.177 0.366 RESID 24 (G): N 115.618 115.618 114.380 1.238 RESID 24 (G): CA 46.015 46.015 45.862 0.152 RESID 24 (G): H 9.112 9.112 8.548 0.564 RESID 25 (V): N 118.084 118.084 121.173 -3.089 RESID 25 (V): HA 4.004 4.004 3.989 0.015 RESID 25 (V): CA 63.479 63.479 62.971 0.508 RESID 25 (V): CB 33.883 33.883 31.724 2.159 RESID 25 (V): H 7.860 7.860 7.243 0.617 RESID 26 (V): N 121.094 121.094 117.135 3.959 RESID 26 (V): HA 3.757 3.757 3.715 0.042 RESID 26 (V): CA 66.861 66.861 66.349 0.512 RESID 26 (V): CB 31.890 31.890 30.752 1.138 RESID 26 (V): H 8.101 8.101 7.849 0.252 RESID 27 (E): N 119.186 119.186 118.987 0.199 RESID 27 (E): HA 3.982 3.982 4.156 -0.174 RESID 27 (E): CA 60.660 60.660 58.990 1.669 RESID 27 (E): CB 28.456 28.456 28.993 -0.537 RESID 27 (E): H 8.910 8.910 8.789 0.121 RESID 28 (T): N 117.846 117.846 117.154 0.692 RESID 28 (T): HA 3.980 3.980 4.028 -0.048 RESID 28 (T): CA 66.119 66.119 66.234 -0.115 RESID 28 (T): CB 68.459 68.459 68.625 -0.166 RESID 28 (T): H 7.502 7.502 7.673 -0.171 RESID 29 (V): N 123.919 123.919 121.702 2.217 RESID 29 (V): HA 3.427 3.427 3.639 -0.212 RESID 29 (V): CA 67.399 67.399 66.411 0.988 RESID 29 (V): CB 31.565 31.565 30.840 0.725 RESID 29 (V): H 8.025 8.025 7.639 0.386 RESID 30 (L): N 122.820 122.820 120.127 2.693 RESID 30 (L): HA 3.975 3.975 4.069 -0.094 RESID 30 (L): CA 58.952 58.952 57.625 1.327 RESID 30 (L): CB 41.460 41.460 41.554 -0.094 RESID 30 (L): H 8.971 8.971 7.518 1.453 RESID 31 (A): N 120.021 120.021 120.166 -0.145 RESID 31 (A): HA 4.098 4.098 4.126 -0.028 RESID 31 (A): CA 54.571 54.571 54.407 0.164 RESID 31 (A): CB 17.915 17.915 18.285 -0.370 RESID 31 (A): H 7.652 7.652 7.797 -0.145 RESID 32 (A): N 117.285 117.285 119.755 -2.470 RESID 32 (A): HA 4.394 4.394 4.138 0.256 RESID 32 (A): CA 52.024 52.024 53.143 -1.119 RESID 32 (A): CB 19.367 19.367 19.858 -0.491 RESID 32 (A): H 7.278 7.278 7.619 -0.341 RESID 33 (N): N 116.716 116.716 117.086 -0.370 RESID 33 (N): HA 5.186 5.186 5.125 0.061 RESID 33 (N): CA 51.229 51.229 50.898 0.331 RESID 33 (N): CB 42.413 42.413 39.737 2.676 RESID 33 (N): H 7.536 7.536 8.395 -0.859 RESID 34 (P): HA 4.487 4.487 4.626 -0.139 RESID 34 (P): CA 64.760 64.760 63.819 0.941 RESID 34 (P): CB 31.414 31.414 31.973 -0.558 RESID 35 (G): N 110.626 110.626 111.712 -1.086 RESID 35 (G): CA 45.640 45.640 45.181 0.459 RESID 35 (G): H 8.911 8.911 8.676 0.235 RESID 36 (L): N 121.614 121.614 123.586 -1.972 RESID 36 (L): HA 4.247 4.247 4.219 0.028 RESID 36 (L): CA 56.724 56.724 57.432 -0.708 RESID 36 (L): CB 41.981 41.981 40.953 1.028 RESID 36 (L): H 7.974 7.974 7.560 0.414 RESID 37 (A): N 120.690 120.690 118.778 1.912 RESID 37 (A): HA 4.143 4.143 4.050 0.093 RESID 37 (A): CA 54.442 54.442 54.133 0.309 RESID 37 (A): CB 18.998 18.998 18.482 0.516 RESID 37 (A): H 8.215 8.215 8.529 -0.314 RESID 38 (E): N 115.505 115.505 116.912 -1.407 RESID 38 (E): HA 4.291 4.291 4.281 0.010 RESID 38 (E): CA 56.988 56.988 56.405 0.583 RESID 38 (E): CB 29.839 29.839 29.853 -0.014 RESID 38 (E): H 7.982 7.982 7.483 0.499 RESID 39 (L): N 119.888 119.888 120.223 -0.335 RESID 39 (L): HA 4.269 4.269 4.091 0.178 RESID 39 (L): CA 55.940 55.940 56.909 -0.969 RESID 39 (L): CB 42.308 42.308 42.042 0.266 RESID 39 (L): H 7.760 7.760 7.827 -0.067 RESID 40 (G): N 105.788 105.788 104.743 1.045 RESID 40 (G): CA 44.450 44.450 44.361 0.089 RESID 40 (G): H 7.863 7.863 7.558 0.305 RESID 41 (A): N 120.963 120.963 122.013 -1.050 RESID 41 (A): HA 4.181 4.181 4.421 -0.240 RESID 41 (A): CA 54.089 54.089 53.289 0.799 RESID 41 (A): CB 19.421 19.421 19.237 0.184 RESID 41 (A): H 7.956 7.956 8.116 -0.160 RESID 42 (V): N 116.969 116.969 119.662 -2.693 RESID 42 (V): HA 4.206 4.206 4.225 -0.019 RESID 42 (V): CA 61.658 61.658 61.335 0.323 RESID 42 (V): CB 32.330 32.330 33.136 -0.805 RESID 42 (V): H 7.848 7.848 7.824 0.024 RESID 43 (L): N 129.206 129.206 128.843 0.363 RESID 43 (L): HA 4.471 4.471 4.404 0.067 RESID 43 (L): CA 52.410 52.410 54.023 -1.613 RESID 43 (L): CB 42.204 42.204 40.965 1.239 RESID 43 (L): H 8.764 8.764 8.418 0.346 RESID 44 (P): HA 4.430 4.430 4.529 -0.099 RESID 44 (P): CA 62.426 62.426 62.886 -0.460 RESID 44 (P): CB 31.857 31.857 32.575 -0.718 RESID 45 (H): N 126.707 126.707 113.679 13.028 RESID 45 (H): HA 4.017 4.017 5.231 -1.214 RESID 45 (H): CA 57.747 57.747 54.388 3.359 RESID 45 (H): CB 31.007 31.007 29.509 1.498 RESID 45 (H): H 8.880 8.880 7.860 1.020 RESID 46 (G): N 115.148 115.148 111.945 3.203 RESID 46 (G): CA 45.091 45.091 45.681 -0.590 RESID 46 (G): H 9.143 9.143 8.520 0.623 RESID 47 (T): N 117.455 117.455 119.416 -1.961 RESID 47 (T): HA 3.919 3.919 4.296 -0.377 RESID 47 (T): CA 65.329 65.329 62.794 2.535 RESID 47 (T): CB 70.171 70.171 69.506 0.665 RESID 47 (T): H 7.680 7.680 7.997 -0.317 RESID 48 (A): N 131.425 131.425 130.541 0.884 RESID 48 (A): HA 4.468 4.468 4.602 -0.134 RESID 48 (A): CA 52.054 52.054 52.371 -0.317 RESID 48 (A): CB 19.536 19.536 19.631 -0.095 RESID 48 (A): H 8.777 8.777 8.591 0.186 RESID 49 (V): N 122.720 122.720 119.730 2.990 RESID 49 (V): HA 3.958 3.958 4.332 -0.374 RESID 49 (V): CA 61.422 61.422 61.038 0.385 RESID 49 (V): CB 34.974 34.974 35.912 -0.938 RESID 49 (V): H 8.564 8.564 7.851 0.713 RESID 50 (E): N 129.105 129.105 126.558 2.547 RESID 50 (E): HA 4.328 4.328 4.443 -0.115 RESID 50 (E): CA 55.869 55.869 55.572 0.297 RESID 50 (E): CB 29.777 29.777 31.476 -1.698 RESID 50 (E): H 9.632 9.632 8.260 1.372 RESID 51 (L): N 126.085 126.085 126.223 -0.138 RESID 51 (L): HA 4.944 4.944 4.780 0.164 RESID 51 (L): CA 50.984 50.984 50.718 0.266 RESID 51 (L): CB 40.919 40.919 40.965 -0.046 RESID 51 (L): H 8.474 8.474 8.492 -0.018 RESID 52 (P): HA 4.492 4.492 4.546 -0.054 RESID 52 (P): CA 62.130 62.130 62.637 -0.507 RESID 52 (P): CB 32.587 32.587 32.806 -0.218 RESID 53 (D): N 120.950 120.950 117.080 3.870 RESID 53 (D): HA 4.675 4.675 4.308 0.367 RESID 53 (D): CA 55.120 55.120 55.282 -0.162 RESID 53 (D): CB 40.490 40.490 40.099 0.391 RESID 53 (D): H 8.737 8.737 8.620 0.117 RESID 54 (V): N 121.459 121.459 118.034 3.425 RESID 54 (V): HA 4.197 4.197 4.347 -0.150 RESID 54 (V): CA 62.030 62.030 61.493 0.537 RESID 54 (V): CB 33.327 33.327 33.713 -0.386 RESID 54 (V): H 8.161 8.161 7.851 0.310 RESID 55 (Q): N 124.703 124.703 122.585 2.118 RESID 55 (Q): HA 4.431 4.431 4.061 0.370 RESID 55 (Q): CA 56.109 56.109 56.211 -0.102 RESID 55 (Q): CB 29.484 29.484 28.043 1.441 RESID 55 (Q): H 8.623 8.623 8.625 -0.002 RESID 56 (T): HA 4.332 4.332 4.142 0.190 RESID 56 (T): CA 61.688 61.688 63.356 -1.668 RESID 56 (T): CB 69.969 69.969 69.458 0.511 RESID 57 (A): N 127.534 127.534 128.720 -1.186 RESID 57 (A): HA 4.653 4.653 4.661 -0.008 RESID 57 (A): CA 50.572 50.572 51.067 -0.495 RESID 57 (A): CB 18.397 18.397 19.994 -1.597 RESID 57 (A): H 8.277 8.277 8.097 0.180 RESID 58 (P): HA 4.484 4.484 4.526 -0.042 RESID 58 (P): CA 62.410 62.410 63.040 -0.630 RESID 58 (P): CB 32.030 32.030 30.041 1.989 RESID 59 (V): N 120.618 120.618 121.134 -0.516 RESID 59 (V): HA 4.067 4.067 4.196 -0.129 RESID 59 (V): CA 62.396 62.396 61.775 0.621 RESID 59 (V): CB 32.832 32.832 33.974 -1.142 RESID 59 (V): H 8.219 8.219 7.964 0.255 RESID 60 (A): N 127.858 127.858 126.807 1.051 RESID 60 (A): HA 4.322 4.322 4.106 0.216 RESID 60 (A): CA 52.641 52.641 52.750 -0.109 RESID 60 (A): CB 19.368 19.368 17.994 1.374 RESID 60 (A): H 8.399 8.399 8.393 0.006 RESID 61 (E): N 120.215 120.215 119.506 0.709 RESID 61 (E): HA 4.305 4.305 4.189 0.116 RESID 61 (E): CA 56.778 56.778 56.350 0.428 RESID 61 (E): CB 30.357 30.357 29.931 0.426 RESID 61 (E): H 8.405 8.405 8.069 0.336 RESID 62 (T): N 115.392 115.392 110.528 4.864 RESID 62 (T): HA 4.327 4.327 3.900 0.427 RESID 62 (T): CA 61.984 61.984 63.577 -1.593 RESID 62 (T): CB 69.856 69.856 67.647 2.209 RESID 62 (T): H 8.166 8.166 8.443 -0.277 RESID 63 (V): N 122.511 122.511 120.539 1.972 RESID 63 (V): HA 4.047 4.047 4.135 -0.088 RESID 63 (V): CA 62.272 62.272 61.322 0.950 RESID 63 (V): CB 32.853 32.853 32.919 -0.066 RESID 63 (V): H 8.099 8.099 7.819 0.280 RESID 64 (N): N 122.642 122.642 125.456 -2.814 RESID 64 (N): HA 4.623 4.623 4.517 0.106 RESID 64 (N): CA 52.901 52.901 53.436 -0.535 RESID 64 (N): CB 38.541 38.541 39.103 -0.562 RESID 64 (N): H 8.471 8.471 8.588 -0.117 RESID 65 (L): N 123.365 123.365 115.600 7.765 RESID 65 (L): HA 4.164 4.164 4.424 -0.260 RESID 65 (L): CA 56.164 56.164 54.524 1.640 RESID 65 (L): CB 41.989 41.989 41.166 0.823 RESID 65 (L): H 8.226 8.226 7.511 0.715 RESID 66 (W): N 119.270 119.270 121.765 -2.495 RESID 66 (W): HA 4.644 4.644 4.773 -0.129 RESID 66 (W): CA 57.818 57.818 56.464 1.354 RESID 66 (W): CB 29.145 29.145 29.994 -0.849 RESID 66 (W): H 7.886 7.886 7.422 0.464 RESID 67 (E): N 121.087 121.087 123.713 -2.626 RESID 67 (E): HA 4.224 4.224 4.543 -0.319 RESID 67 (E): CA 56.983 56.983 56.151 0.833 RESID 67 (E): CB 30.211 30.211 29.249 0.962 RESID 67 (E): H 7.982 7.982 8.767 -0.785 RESID 68 (V): N 119.603 119.603 121.267 -1.664 RESID 68 (V): HA 3.987 3.987 4.541 -0.554 RESID 68 (V): CA 62.829 62.829 61.276 1.553 RESID 68 (V): CB 32.734 32.734 32.422 0.312 RESID 68 (V): H 7.836 7.836 8.390 -0.554 RESID 69 (E): N 122.754 122.754 121.788 0.966 RESID 69 (E): HA 4.183 4.183 4.553 -0.370 RESID 69 (E): CA 56.886 56.886 55.538 1.349 RESID 69 (E): CB 30.236 30.236 30.556 -0.320 RESID 69 (E): H 8.287 8.287 8.023 0.264 RESID 70 (H): N 119.727 119.727 124.129 -4.402 RESID 70 (H): H 8.145 8.145 8.679 -0.534 N HA C CA CB H RESID 3 (T): 3.410 0.121 ----- -1.651 -0.152 -0.168 RESID 4 (F): -2.430 0.497 ----- -2.206 1.873 -0.477 RESID 5 (A): -0.581 -0.404 ----- 1.653 -1.083 0.091 RESID 6 (L): 5.818 -0.305 ----- 0.310 -3.006 1.404 RESID 7 (Q): -2.050 0.055 ----- -0.160 -1.007 -0.140 RESID 8 (G): 3.219 ----- ----- -0.275 ----- 0.870 RESID 9 (D): 2.781 -0.321 ----- 2.344 0.254 -0.237 RESID 10 (T): -6.272 0.691 ----- -2.684 2.505 -0.435 RESID 11 (L): 2.528 0.203 ----- -0.157 0.252 1.158 RESID 12 (D): -0.919 -0.195 ----- 0.570 -0.368 0.616 RESID 13 (A): 0.268 -0.307 ----- 0.991 -0.958 0.243 RESID 14 (I): 0.413 -0.033 ----- 0.432 0.820 -0.626 RESID 15 (C): 1.093 0.014 ----- 1.402 0.390 -0.105 RESID 16 (V): 1.044 -0.710 ----- 1.956 -0.335 0.358 RESID 17 (R): 0.134 -0.286 ----- 1.512 0.536 -0.140 RESID 18 (Y): -3.405 0.067 ----- 0.779 0.265 -0.316 RESID 19 (Y): 1.573 0.185 ----- -0.176 0.093 1.141 RESID 20 (G): 2.392 ----- ----- 0.650 ----- -0.546 RESID 21 (R): -2.507 0.045 ----- 0.202 -0.319 -0.361 RESID 22 (T): -3.453 -0.104 ----- -0.366 -0.800 -0.173 RESID 23 (E): 4.121 0.042 ----- 1.489 -0.040 0.366 RESID 24 (G): 1.238 ----- ----- 0.152 ----- 0.564 RESID 25 (V): -3.089 0.015 ----- 0.508 2.159 0.617 RESID 26 (V): 3.959 0.042 ----- 0.512 1.138 0.252 RESID 27 (E): 0.199 -0.174 ----- 1.669 -0.537 0.121 RESID 28 (T): 0.692 -0.048 ----- -0.115 -0.166 -0.171 RESID 29 (V): 2.217 -0.212 ----- 0.988 0.725 0.386 RESID 30 (L): 2.693 -0.094 ----- 1.327 -0.094 1.453 RESID 31 (A): -0.145 -0.028 ----- 0.164 -0.370 -0.145 RESID 32 (A): -2.470 0.256 ----- -1.119 -0.491 -0.341 RESID 33 (N): -0.370 0.061 ----- 0.331 2.676 -0.859 RESID 34 (P): ----- -0.139 ----- 0.941 -0.558 ----- RESID 35 (G): -1.086 ----- ----- 0.459 ----- 0.235 RESID 36 (L): -1.972 0.028 ----- -0.708 1.028 0.414 RESID 37 (A): 1.912 0.093 ----- 0.309 0.516 -0.314 RESID 38 (E): -1.407 0.010 ----- 0.583 -0.014 0.499 RESID 39 (L): -0.335 0.178 ----- -0.969 0.266 -0.067 RESID 40 (G): 1.045 ----- ----- 0.089 ----- 0.305 RESID 41 (A): -1.050 -0.240 ----- 0.799 0.184 -0.160 RESID 42 (V): -2.693 -0.019 ----- 0.323 -0.805 0.024 RESID 43 (L): 0.363 0.067 ----- -1.613 1.239 0.346 RESID 44 (P): ----- -0.099 ----- -0.460 -0.718 ----- RESID 45 (H): 13.028 -1.214 ----- 3.359 1.498 1.020 RESID 46 (G): 3.203 ----- ----- -0.590 ----- 0.623 RESID 47 (T): -1.961 -0.377 ----- 2.535 0.665 -0.317 RESID 48 (A): 0.884 -0.134 ----- -0.317 -0.095 0.186 RESID 49 (V): 2.990 -0.374 ----- 0.385 -0.938 0.713 RESID 50 (E): 2.547 -0.115 ----- 0.297 -1.698 1.372 RESID 51 (L): -0.138 0.164 ----- 0.266 -0.046 -0.018 RESID 52 (P): ----- -0.054 ----- -0.507 -0.218 ----- RESID 53 (D): 3.870 0.367 ----- -0.162 0.391 0.117 RESID 54 (V): 3.425 -0.150 ----- 0.537 -0.386 0.310 RESID 55 (Q): 2.118 0.370 ----- -0.102 1.441 -0.002 RESID 56 (T): ----- 0.190 ----- -1.668 0.511 ----- RESID 57 (A): -1.186 -0.008 ----- -0.495 -1.597 0.180 RESID 58 (P): ----- -0.042 ----- -0.630 1.989 ----- RESID 59 (V): -0.516 -0.129 ----- 0.621 -1.142 0.255 RESID 60 (A): 1.051 0.216 ----- -0.109 1.374 0.006 RESID 61 (E): 0.709 0.116 ----- 0.428 0.426 0.336 RESID 62 (T): 4.864 0.427 ----- -1.593 2.209 -0.277 RESID 63 (V): 1.972 -0.088 ----- 0.950 -0.066 0.280 RESID 64 (N): -2.814 0.106 ----- -0.535 -0.562 -0.117 RESID 65 (L): 7.765 -0.260 ----- 1.640 0.823 0.715 RESID 66 (W): -2.495 -0.129 ----- 1.354 -0.849 0.464 RESID 67 (E): -2.626 -0.319 ----- 0.833 0.962 -0.785 RESID 68 (V): -1.664 -0.554 ----- 1.553 0.312 -0.554 RESID 69 (E): 0.966 -0.370 ----- 1.349 -0.320 0.264 RESID 70 (H): -4.402 ----- ----- ----- ----- -0.534 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 64 Average Difference: -0.648 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 62 Average Difference: 0.065 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 68 Average Difference: -0.306 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 62 Average Difference: -0.123 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 64 Average Difference: -0.163 +/- 0.525 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 119.131 5.971 RESID 2 (K): HA 4.790 4.790 5.217 -0.427 RESID 2 (K): CA 55.349 55.349 54.867 0.482 RESID 2 (K): CB 34.348 34.348 34.939 -0.591 RESID 2 (K): H 8.576 8.576 7.685 0.891 RESID 3 (T): N 118.344 118.344 115.171 3.173 RESID 3 (T): HA 4.431 4.431 4.299 0.132 RESID 3 (T): CA 58.999 58.999 59.897 -0.898 RESID 3 (T): CB 70.310 70.310 70.222 0.088 RESID 3 (T): H 8.411 8.411 8.158 0.253 RESID 4 (F): N 119.203 119.203 120.682 -1.479 RESID 4 (F): HA 5.265 5.265 4.855 0.410 RESID 4 (F): CA 55.599 55.599 56.297 -0.698 RESID 4 (F): CB 41.521 41.521 39.755 1.766 RESID 4 (F): H 7.738 7.738 8.001 -0.263 RESID 5 (A): N 125.356 125.356 124.953 0.403 RESID 5 (A): HA 4.324 4.324 4.894 -0.570 RESID 5 (A): CA 52.714 52.714 50.853 1.861 RESID 5 (A): CB 19.937 19.937 20.209 -0.272 RESID 5 (A): H 9.071 9.071 8.393 0.678 RESID 6 (L): N 126.309 126.309 124.772 1.537 RESID 6 (L): HA 4.508 4.508 4.638 -0.130 RESID 6 (L): CA 53.397 53.397 53.457 -0.060 RESID 6 (L): CB 42.307 42.307 44.171 -1.864 RESID 6 (L): H 9.657 9.657 8.535 1.122 RESID 7 (Q): N 119.930 119.930 120.886 -0.956 RESID 7 (Q): HA 4.177 4.177 4.073 0.104 RESID 7 (Q): CA 57.510 57.510 57.878 -0.368 RESID 7 (Q): CB 27.938 27.938 28.594 -0.656 RESID 7 (Q): H 8.647 8.647 8.717 -0.070 RESID 8 (G): N 117.081 117.081 114.576 2.505 RESID 8 (G): CA 45.345 45.345 45.672 -0.327 RESID 8 (G): H 9.812 9.812 9.090 0.722 RESID 9 (D): N 121.569 121.569 119.078 2.491 RESID 9 (D): HA 4.659 4.659 4.971 -0.312 RESID 9 (D): CA 55.639 55.639 53.419 2.220 RESID 9 (D): CB 42.127 42.127 41.722 0.405 RESID 9 (D): H 8.085 8.085 8.331 -0.246 RESID 10 (T): N 106.071 106.071 112.824 -6.753 RESID 10 (T): HA 4.984 4.984 4.302 0.682 RESID 10 (T): CA 58.309 58.309 61.370 -3.061 RESID 10 (T): CB 72.680 72.680 69.910 2.770 RESID 10 (T): H 6.920 6.920 7.429 -0.509 RESID 11 (L): N 122.591 122.591 120.890 1.701 RESID 11 (L): HA 4.131 4.131 3.972 0.159 RESID 11 (L): CA 58.327 58.327 59.194 -0.867 RESID 11 (L): CB 41.422 41.422 41.481 -0.059 RESID 11 (L): H 9.621 9.621 8.460 1.161 RESID 12 (D): N 118.388 118.388 118.676 -0.288 RESID 12 (D): HA 4.141 4.141 4.341 -0.200 RESID 12 (D): CA 57.809 57.809 57.288 0.521 RESID 12 (D): CB 40.466 40.466 40.806 -0.341 RESID 12 (D): H 8.561 8.561 7.965 0.596 RESID 13 (A): N 121.142 121.142 121.628 -0.486 RESID 13 (A): HA 4.021 4.021 4.304 -0.283 RESID 13 (A): CA 55.237 55.237 54.420 0.817 RESID 13 (A): CB 18.509 18.509 19.185 -0.676 RESID 13 (A): H 7.870 7.870 7.615 0.255 RESID 14 (I): N 119.983 119.983 119.666 0.317 RESID 14 (I): HA 3.620 3.620 3.631 -0.011 RESID 14 (I): CA 66.066 66.066 66.029 0.037 RESID 14 (I): CB 38.623 38.623 37.858 0.765 RESID 14 (I): H 8.043 8.043 8.497 -0.454 RESID 15 (C): N 117.727 117.727 116.614 1.113 RESID 15 (C): HA 4.477 4.477 4.239 0.238 RESID 15 (C): CA 65.421 65.421 65.218 0.203 RESID 15 (C): CB 26.368 26.368 26.976 -0.608 RESID 15 (C): H 8.477 8.477 8.629 -0.152 RESID 16 (V): N 120.808 120.808 118.274 2.534 RESID 16 (V): HA 3.318 3.318 3.925 -0.607 RESID 16 (V): CA 67.598 67.598 65.704 1.894 RESID 16 (V): CB 31.383 31.383 31.275 0.108 RESID 16 (V): H 8.477 8.477 7.789 0.688 RESID 17 (R): N 119.589 119.589 119.607 -0.018 RESID 17 (R): HA 3.936 3.936 4.124 -0.188 RESID 17 (R): CA 60.184 60.184 58.774 1.410 RESID 17 (R): CB 30.681 30.681 30.481 0.200 RESID 17 (R): H 7.963 7.963 7.820 0.143 RESID 18 (Y): N 113.897 113.897 116.921 -3.024 RESID 18 (Y): HA 4.381 4.381 4.412 -0.031 RESID 18 (Y): CA 61.111 61.111 60.049 1.062 RESID 18 (Y): CB 40.011 40.011 38.684 1.327 RESID 18 (Y): H 7.833 7.833 8.307 -0.474 RESID 19 (Y): N 115.270 115.270 117.131 -1.861 RESID 19 (Y): HA 4.745 4.745 4.395 0.350 RESID 19 (Y): CA 58.340 58.340 60.024 -1.684 RESID 19 (Y): CB 39.890 39.890 39.148 0.742 RESID 19 (Y): H 8.936 8.936 7.710 1.226 RESID 20 (G): N 108.099 108.099 105.716 2.383 RESID 20 (G): CA 45.800 45.800 45.232 0.568 RESID 20 (G): H 7.921 7.921 8.459 -0.538 RESID 21 (R): N 115.116 115.116 116.823 -1.707 RESID 21 (R): HA 4.733 4.733 4.679 0.054 RESID 21 (R): CA 54.720 54.720 54.446 0.274 RESID 21 (R): CB 31.265 31.265 31.044 0.221 RESID 21 (R): H 7.495 7.495 7.583 -0.088 RESID 22 (T): N 106.239 106.239 108.335 -2.096 RESID 22 (T): HA 4.320 4.320 4.453 -0.133 RESID 22 (T): CA 62.284 62.284 61.570 0.714 RESID 22 (T): CB 69.292 69.292 70.069 -0.777 RESID 22 (T): H 8.162 8.162 8.210 -0.048 RESID 23 (E): N 126.964 126.964 122.609 4.355 RESID 23 (E): HA 4.165 4.165 4.197 -0.032 RESID 23 (E): CA 58.752 58.752 56.813 1.939 RESID 23 (E): CB 28.980 28.980 29.337 -0.357 RESID 23 (E): H 8.543 8.543 8.248 0.295 RESID 24 (G): N 115.618 115.618 113.924 1.694 RESID 24 (G): CA 46.015 46.015 46.292 -0.277 RESID 24 (G): H 9.112 9.112 8.711 0.401 RESID 25 (V): N 118.084 118.084 119.469 -1.385 RESID 25 (V): HA 4.004 4.004 3.951 0.053 RESID 25 (V): CA 63.479 63.479 62.506 0.973 RESID 25 (V): CB 33.883 33.883 32.248 1.635 RESID 25 (V): H 7.860 7.860 7.304 0.556 RESID 26 (V): N 121.094 121.094 116.683 4.411 RESID 26 (V): HA 3.757 3.757 3.684 0.073 RESID 26 (V): CA 66.861 66.861 66.132 0.729 RESID 26 (V): CB 31.890 31.890 31.475 0.415 RESID 26 (V): H 8.101 8.101 7.183 0.918 RESID 27 (E): N 119.186 119.186 118.423 0.763 RESID 27 (E): HA 3.982 3.982 4.096 -0.114 RESID 27 (E): CA 60.660 60.660 59.131 1.529 RESID 27 (E): CB 28.456 28.456 29.176 -0.720 RESID 27 (E): H 8.910 8.910 8.740 0.170 RESID 28 (T): N 117.846 117.846 117.149 0.697 RESID 28 (T): HA 3.980 3.980 4.117 -0.137 RESID 28 (T): CA 66.119 66.119 66.311 -0.192 RESID 28 (T): CB 68.459 68.459 68.960 -0.501 RESID 28 (T): H 7.502 7.502 7.800 -0.298 RESID 29 (V): N 123.919 123.919 121.918 2.001 RESID 29 (V): HA 3.427 3.427 3.653 -0.226 RESID 29 (V): CA 67.399 67.399 66.316 1.083 RESID 29 (V): CB 31.565 31.565 30.736 0.829 RESID 29 (V): H 8.025 8.025 7.785 0.240 RESID 30 (L): N 122.820 122.820 118.233 4.587 RESID 30 (L): HA 3.975 3.975 3.960 0.015 RESID 30 (L): CA 58.952 58.952 57.770 1.182 RESID 30 (L): CB 41.460 41.460 41.465 -0.005 RESID 30 (L): H 8.971 8.971 7.731 1.240 RESID 31 (A): N 120.021 120.021 119.387 0.634 RESID 31 (A): HA 4.098 4.098 4.125 -0.027 RESID 31 (A): CA 54.571 54.571 54.266 0.305 RESID 31 (A): CB 17.915 17.915 18.340 -0.425 RESID 31 (A): H 7.652 7.652 7.519 0.133 RESID 32 (A): N 117.285 117.285 120.671 -3.386 RESID 32 (A): HA 4.394 4.394 4.221 0.173 RESID 32 (A): CA 52.024 52.024 53.237 -1.213 RESID 32 (A): CB 19.367 19.367 19.887 -0.520 RESID 32 (A): H 7.278 7.278 7.703 -0.425 RESID 33 (N): N 116.716 116.716 117.207 -0.491 RESID 33 (N): HA 5.186 5.186 5.149 0.037 RESID 33 (N): CA 51.229 51.229 50.830 0.400 RESID 33 (N): CB 42.413 42.413 39.338 3.075 RESID 33 (N): H 7.536 7.536 8.234 -0.698 RESID 34 (P): HA 4.487 4.487 4.520 -0.033 RESID 34 (P): CA 64.760 64.760 63.859 0.901 RESID 34 (P): CB 31.414 31.414 31.538 -0.124 RESID 35 (G): N 110.626 110.626 112.351 -1.725 RESID 35 (G): CA 45.640 45.640 44.970 0.670 RESID 35 (G): H 8.911 8.911 8.541 0.370 RESID 36 (L): N 121.614 121.614 122.807 -1.193 RESID 36 (L): HA 4.247 4.247 4.333 -0.086 RESID 36 (L): CA 56.724 56.724 57.152 -0.428 RESID 36 (L): CB 41.981 41.981 41.422 0.559 RESID 36 (L): H 7.974 7.974 7.552 0.422 RESID 37 (A): N 120.690 120.690 121.639 -0.949 RESID 37 (A): HA 4.143 4.143 4.024 0.119 RESID 37 (A): CA 54.442 54.442 54.772 -0.330 RESID 37 (A): CB 18.998 18.998 18.411 0.587 RESID 37 (A): H 8.215 8.215 8.487 -0.272 RESID 38 (E): N 115.505 115.505 116.944 -1.439 RESID 38 (E): HA 4.291 4.291 4.123 0.168 RESID 38 (E): CA 56.988 56.988 57.936 -0.948 RESID 38 (E): CB 29.839 29.839 28.903 0.936 RESID 38 (E): H 7.982 7.982 7.950 0.032 RESID 39 (L): N 119.888 119.888 119.068 0.820 RESID 39 (L): HA 4.269 4.269 4.064 0.205 RESID 39 (L): CA 55.940 55.940 56.975 -1.035 RESID 39 (L): CB 42.308 42.308 42.013 0.295 RESID 39 (L): H 7.760 7.760 7.837 -0.077 RESID 40 (G): N 105.788 105.788 103.794 1.994 RESID 40 (G): CA 44.450 44.450 44.813 -0.363 RESID 40 (G): H 7.863 7.863 7.535 0.328 RESID 41 (A): N 120.963 120.963 122.872 -1.909 RESID 41 (A): HA 4.181 4.181 4.709 -0.528 RESID 41 (A): CA 54.089 54.089 52.701 1.388 RESID 41 (A): CB 19.421 19.421 19.718 -0.297 RESID 41 (A): H 7.956 7.956 8.297 -0.342 RESID 42 (V): N 116.969 116.969 118.635 -1.666 RESID 42 (V): HA 4.206 4.206 4.350 -0.144 RESID 42 (V): CA 61.658 61.658 61.342 0.316 RESID 42 (V): CB 32.330 32.330 34.204 -1.874 RESID 42 (V): H 7.848 7.848 7.743 0.105 RESID 43 (L): N 129.206 129.206 123.238 5.968 RESID 43 (L): HA 4.471 4.471 4.908 -0.437 RESID 43 (L): CA 52.410 52.410 51.257 1.153 RESID 43 (L): CB 42.204 42.204 41.502 0.702 RESID 43 (L): H 8.764 8.764 8.175 0.589 RESID 44 (P): HA 4.430 4.430 4.517 -0.087 RESID 44 (P): CA 62.426 62.426 62.139 0.287 RESID 44 (P): CB 31.857 31.857 32.541 -0.684 RESID 45 (H): N 126.707 126.707 116.604 10.103 RESID 45 (H): HA 4.017 4.017 4.655 -0.638 RESID 45 (H): CA 57.747 57.747 56.436 1.311 RESID 45 (H): CB 31.007 31.007 29.180 1.827 RESID 45 (H): H 8.880 8.880 8.287 0.593 RESID 46 (G): N 115.148 115.148 113.245 1.903 RESID 46 (G): CA 45.091 45.091 44.676 0.415 RESID 46 (G): H 9.143 9.143 8.851 0.292 RESID 47 (T): N 117.455 117.455 120.610 -3.155 RESID 47 (T): HA 3.919 3.919 4.049 -0.130 RESID 47 (T): CA 65.329 65.329 64.632 0.697 RESID 47 (T): CB 70.171 70.171 69.065 1.106 RESID 47 (T): H 7.680 7.680 7.591 0.089 RESID 48 (A): N 131.425 131.425 131.785 -0.360 RESID 48 (A): HA 4.468 4.468 4.786 -0.318 RESID 48 (A): CA 52.054 52.054 51.413 0.641 RESID 48 (A): CB 19.536 19.536 19.666 -0.130 RESID 48 (A): H 8.777 8.777 8.563 0.214 RESID 49 (V): N 122.720 122.720 124.181 -1.461 RESID 49 (V): HA 3.958 3.958 4.297 -0.339 RESID 49 (V): CA 61.422 61.422 61.142 0.280 RESID 49 (V): CB 34.974 34.974 34.668 0.306 RESID 49 (V): H 8.564 8.564 8.524 0.040 RESID 50 (E): N 129.105 129.105 125.746 3.359 RESID 50 (E): HA 4.328 4.328 4.480 -0.152 RESID 50 (E): CA 55.869 55.869 55.307 0.562 RESID 50 (E): CB 29.777 29.777 30.843 -1.067 RESID 50 (E): H 9.632 9.632 8.427 1.205 RESID 51 (L): N 126.085 126.085 126.484 -0.399 RESID 51 (L): HA 4.944 4.944 4.867 0.077 RESID 51 (L): CA 50.984 50.984 51.734 -0.750 RESID 51 (L): CB 40.919 40.919 42.681 -1.762 RESID 51 (L): H 8.474 8.474 8.071 0.403 RESID 52 (P): HA 4.492 4.492 4.564 -0.072 RESID 52 (P): CA 62.130 62.130 63.101 -0.971 RESID 52 (P): CB 32.587 32.587 32.503 0.084 RESID 53 (D): N 120.950 120.950 117.884 3.066 RESID 53 (D): HA 4.675 4.675 4.321 0.354 RESID 53 (D): CA 55.120 55.120 55.389 -0.269 RESID 53 (D): CB 40.490 40.490 40.406 0.084 RESID 53 (D): H 8.737 8.737 8.675 0.062 RESID 54 (V): N 121.459 121.459 118.047 3.412 RESID 54 (V): HA 4.197 4.197 4.409 -0.212 RESID 54 (V): CA 62.030 62.030 61.266 0.764 RESID 54 (V): CB 33.327 33.327 34.424 -1.097 RESID 54 (V): H 8.161 8.161 8.061 0.100 RESID 55 (Q): N 124.703 124.703 124.421 0.282 RESID 55 (Q): HA 4.431 4.431 4.614 -0.183 RESID 55 (Q): CA 56.109 56.109 54.893 1.216 RESID 55 (Q): CB 29.484 29.484 30.014 -0.530 RESID 55 (Q): H 8.623 8.623 8.317 0.306 RESID 56 (T): HA 4.332 4.332 4.190 0.142 RESID 56 (T): CA 61.688 61.688 62.440 -0.752 RESID 56 (T): CB 69.969 69.969 69.316 0.653 RESID 57 (A): N 127.534 127.534 123.146 4.388 RESID 57 (A): HA 4.653 4.653 4.675 -0.022 RESID 57 (A): CA 50.572 50.572 49.989 0.583 RESID 57 (A): CB 18.397 18.397 19.718 -1.321 RESID 57 (A): H 8.277 8.277 8.265 0.012 RESID 58 (P): HA 4.484 4.484 4.430 0.054 RESID 58 (P): CA 62.410 62.410 62.877 -0.466 RESID 58 (P): CB 32.030 32.030 30.198 1.832 RESID 59 (V): N 120.618 120.618 122.990 -2.372 RESID 59 (V): HA 4.067 4.067 4.305 -0.238 RESID 59 (V): CA 62.396 62.396 60.139 2.257 RESID 59 (V): CB 32.832 32.832 34.554 -1.722 RESID 59 (V): H 8.219 8.219 7.918 0.301 RESID 60 (A): N 127.858 127.858 130.332 -2.474 RESID 60 (A): HA 4.322 4.322 4.444 -0.122 RESID 60 (A): CA 52.641 52.641 52.129 0.512 RESID 60 (A): CB 19.368 19.368 18.156 1.212 RESID 60 (A): H 8.399 8.399 8.484 -0.085 RESID 61 (E): N 120.215 120.215 121.070 -0.855 RESID 61 (E): HA 4.305 4.305 4.506 -0.201 RESID 61 (E): CA 56.778 56.778 55.957 0.821 RESID 61 (E): CB 30.357 30.357 33.177 -2.820 RESID 61 (E): H 8.405 8.405 8.299 0.106 RESID 62 (T): N 115.392 115.392 115.561 -0.169 RESID 62 (T): HA 4.327 4.327 4.732 -0.405 RESID 62 (T): CA 61.984 61.984 61.461 0.523 RESID 62 (T): CB 69.856 69.856 69.203 0.653 RESID 62 (T): H 8.166 8.166 8.264 -0.098 RESID 63 (V): N 122.511 122.511 124.604 -2.093 RESID 63 (V): HA 4.047 4.047 4.099 -0.052 RESID 63 (V): CA 62.272 62.272 61.725 0.547 RESID 63 (V): CB 32.853 32.853 33.976 -1.123 RESID 63 (V): H 8.099 8.099 8.381 -0.282 RESID 64 (N): N 122.642 122.642 125.119 -2.477 RESID 64 (N): HA 4.623 4.623 5.033 -0.410 RESID 64 (N): CA 52.901 52.901 53.119 -0.218 RESID 64 (N): CB 38.541 38.541 38.072 0.469 RESID 64 (N): H 8.471 8.471 8.305 0.166 RESID 65 (L): N 123.365 123.365 125.539 -2.174 RESID 65 (L): HA 4.164 4.164 4.162 0.002 RESID 65 (L): CA 56.164 56.164 54.154 2.010 RESID 65 (L): CB 41.989 41.989 43.493 -1.504 RESID 65 (L): H 8.226 8.226 8.162 0.064 RESID 66 (W): N 119.270 119.270 125.676 -6.406 RESID 66 (W): HA 4.644 4.644 5.052 -0.408 RESID 66 (W): CA 57.818 57.818 56.698 1.120 RESID 66 (W): CB 29.145 29.145 30.137 -0.992 RESID 66 (W): H 7.886 7.886 8.066 -0.180 RESID 67 (E): N 121.087 121.087 120.251 0.836 RESID 67 (E): HA 4.224 4.224 4.560 -0.336 RESID 67 (E): CA 56.983 56.983 56.007 0.976 RESID 67 (E): CB 30.211 30.211 31.482 -1.271 RESID 67 (E): H 7.982 7.982 8.420 -0.438 RESID 68 (V): N 119.603 119.603 119.527 0.076 RESID 68 (V): HA 3.987 3.987 4.687 -0.700 RESID 68 (V): CA 62.829 62.829 62.182 0.647 RESID 68 (V): CB 32.734 32.734 31.900 0.834 RESID 68 (V): H 7.836 7.836 8.423 -0.587 RESID 69 (E): N 122.754 122.754 122.703 0.051 RESID 69 (E): HA 4.183 4.183 4.655 -0.472 RESID 69 (E): CA 56.886 56.886 55.670 1.216 RESID 69 (E): CB 30.236 30.236 31.007 -0.771 RESID 69 (E): H 8.287 8.287 8.569 -0.282 RESID 70 (H): N 119.727 119.727 120.283 -0.556 RESID 70 (H): H 8.145 8.145 8.882 -0.737 N HA C CA CB H RESID 3 (T): 3.173 0.132 ----- -0.898 0.088 0.253 RESID 4 (F): -1.479 0.410 ----- -0.698 1.766 -0.263 RESID 5 (A): 0.403 -0.570 ----- 1.861 -0.272 0.678 RESID 6 (L): 1.537 -0.130 ----- -0.060 -1.864 1.122 RESID 7 (Q): -0.956 0.104 ----- -0.368 -0.656 -0.070 RESID 8 (G): 2.505 ----- ----- -0.327 ----- 0.722 RESID 9 (D): 2.491 -0.312 ----- 2.220 0.405 -0.246 RESID 10 (T): -6.753 0.682 ----- -3.061 2.770 -0.509 RESID 11 (L): 1.701 0.159 ----- -0.867 -0.059 1.161 RESID 12 (D): -0.288 -0.200 ----- 0.521 -0.341 0.596 RESID 13 (A): -0.486 -0.283 ----- 0.817 -0.676 0.255 RESID 14 (I): 0.317 -0.011 ----- 0.037 0.765 -0.454 RESID 15 (C): 1.113 0.238 ----- 0.203 -0.608 -0.152 RESID 16 (V): 2.534 -0.607 ----- 1.894 0.108 0.688 RESID 17 (R): -0.018 -0.188 ----- 1.410 0.200 0.143 RESID 18 (Y): -3.024 -0.031 ----- 1.062 1.327 -0.474 RESID 19 (Y): -1.861 0.350 ----- -1.684 0.742 1.226 RESID 20 (G): 2.383 ----- ----- 0.568 ----- -0.538 RESID 21 (R): -1.707 0.054 ----- 0.274 0.221 -0.088 RESID 22 (T): -2.096 -0.133 ----- 0.714 -0.777 -0.048 RESID 23 (E): 4.355 -0.032 ----- 1.939 -0.357 0.295 RESID 24 (G): 1.694 ----- ----- -0.277 ----- 0.401 RESID 25 (V): -1.385 0.053 ----- 0.973 1.635 0.556 RESID 26 (V): 4.411 0.073 ----- 0.729 0.415 0.918 RESID 27 (E): 0.763 -0.114 ----- 1.529 -0.720 0.170 RESID 28 (T): 0.697 -0.137 ----- -0.192 -0.501 -0.298 RESID 29 (V): 2.001 -0.226 ----- 1.083 0.829 0.240 RESID 30 (L): 4.587 0.015 ----- 1.182 -0.005 1.240 RESID 31 (A): 0.634 -0.027 ----- 0.305 -0.425 0.133 RESID 32 (A): -3.386 0.173 ----- -1.213 -0.520 -0.425 RESID 33 (N): -0.491 0.037 ----- 0.400 3.075 -0.698 RESID 34 (P): ----- -0.033 ----- 0.901 -0.124 ----- RESID 35 (G): -1.725 ----- ----- 0.670 ----- 0.370 RESID 36 (L): -1.193 -0.086 ----- -0.428 0.559 0.422 RESID 37 (A): -0.949 0.119 ----- -0.330 0.587 -0.272 RESID 38 (E): -1.439 0.168 ----- -0.948 0.936 0.032 RESID 39 (L): 0.820 0.205 ----- -1.035 0.295 -0.077 RESID 40 (G): 1.994 ----- ----- -0.363 ----- 0.328 RESID 41 (A): -1.909 -0.528 ----- 1.388 -0.297 -0.342 RESID 42 (V): -1.666 -0.144 ----- 0.316 -1.874 0.105 RESID 43 (L): 5.968 -0.437 ----- 1.153 0.702 0.589 RESID 44 (P): ----- -0.087 ----- 0.287 -0.684 ----- RESID 45 (H): 10.103 -0.638 ----- 1.311 1.827 0.593 RESID 46 (G): 1.903 ----- ----- 0.415 ----- 0.292 RESID 47 (T): -3.155 -0.130 ----- 0.697 1.106 0.089 RESID 48 (A): -0.360 -0.318 ----- 0.641 -0.130 0.214 RESID 49 (V): -1.461 -0.339 ----- 0.280 0.306 0.040 RESID 50 (E): 3.359 -0.152 ----- 0.562 -1.067 1.205 RESID 51 (L): -0.399 0.077 ----- -0.750 -1.762 0.403 RESID 52 (P): ----- -0.072 ----- -0.971 0.084 ----- RESID 53 (D): 3.066 0.354 ----- -0.269 0.084 0.062 RESID 54 (V): 3.412 -0.212 ----- 0.764 -1.097 0.100 RESID 55 (Q): 0.282 -0.183 ----- 1.216 -0.530 0.306 RESID 56 (T): ----- 0.142 ----- -0.752 0.653 ----- RESID 57 (A): 4.388 -0.022 ----- 0.583 -1.321 0.012 RESID 58 (P): ----- 0.054 ----- -0.466 1.832 ----- RESID 59 (V): -2.372 -0.238 ----- 2.257 -1.722 0.301 RESID 60 (A): -2.474 -0.122 ----- 0.512 1.212 -0.085 RESID 61 (E): -0.855 -0.201 ----- 0.821 -2.820 0.106 RESID 62 (T): -0.169 -0.405 ----- 0.523 0.653 -0.098 RESID 63 (V): -2.093 -0.052 ----- 0.547 -1.123 -0.282 RESID 64 (N): -2.477 -0.410 ----- -0.218 0.469 0.166 RESID 65 (L): -2.174 0.002 ----- 2.010 -1.504 0.064 RESID 66 (W): -6.406 -0.408 ----- 1.120 -0.992 -0.180 RESID 67 (E): 0.836 -0.336 ----- 0.976 -1.271 -0.438 RESID 68 (V): 0.076 -0.700 ----- 0.647 0.834 -0.587 RESID 69 (E): 0.051 -0.472 ----- 1.216 -0.771 -0.282 RESID 70 (H): -0.556 ----- ----- ----- ----- -0.737 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 64 Average Difference: -0.340 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 62 Average Difference: 0.106 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 68 Average Difference: -0.380 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 62 Average Difference: 0.016 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 64 Average Difference: -0.154 +/- 0.487 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 120.256 4.846 RESID 2 (K): HA 4.790 4.790 5.291 -0.501 RESID 2 (K): CA 55.349 55.349 54.704 0.645 RESID 2 (K): CB 34.348 34.348 35.561 -1.213 RESID 2 (K): H 8.576 8.576 7.866 0.710 RESID 3 (T): N 118.344 118.344 115.065 3.279 RESID 3 (T): HA 4.431 4.431 4.298 0.133 RESID 3 (T): CA 58.999 58.999 60.223 -1.224 RESID 3 (T): CB 70.310 70.310 70.165 0.145 RESID 3 (T): H 8.411 8.411 8.080 0.331 RESID 4 (F): N 119.203 119.203 121.212 -2.009 RESID 4 (F): HA 5.265 5.265 4.651 0.614 RESID 4 (F): CA 55.599 55.599 56.837 -1.238 RESID 4 (F): CB 41.521 41.521 39.052 2.469 RESID 4 (F): H 7.738 7.738 8.168 -0.430 RESID 5 (A): N 125.356 125.356 128.114 -2.758 RESID 5 (A): HA 4.324 4.324 4.717 -0.393 RESID 5 (A): CA 52.714 52.714 51.609 1.105 RESID 5 (A): CB 19.937 19.937 18.791 1.146 RESID 5 (A): H 9.071 9.071 9.045 0.026 RESID 6 (L): N 126.309 126.309 124.403 1.906 RESID 6 (L): HA 4.508 4.508 4.710 -0.202 RESID 6 (L): CA 53.397 53.397 52.456 0.941 RESID 6 (L): CB 42.307 42.307 44.102 -1.795 RESID 6 (L): H 9.657 9.657 7.908 1.749 RESID 7 (Q): N 119.930 119.930 121.484 -1.554 RESID 7 (Q): HA 4.177 4.177 4.121 0.056 RESID 7 (Q): CA 57.510 57.510 57.262 0.248 RESID 7 (Q): CB 27.938 27.938 27.989 -0.051 RESID 7 (Q): H 8.647 8.647 8.626 0.021 RESID 8 (G): N 117.081 117.081 113.689 3.392 RESID 8 (G): CA 45.345 45.345 45.511 -0.166 RESID 8 (G): H 9.812 9.812 8.913 0.899 RESID 9 (D): N 121.569 121.569 118.340 3.229 RESID 9 (D): HA 4.659 4.659 4.915 -0.256 RESID 9 (D): CA 55.639 55.639 53.355 2.284 RESID 9 (D): CB 42.127 42.127 41.749 0.378 RESID 9 (D): H 8.085 8.085 8.473 -0.388 RESID 10 (T): N 106.071 106.071 110.421 -4.350 RESID 10 (T): HA 4.984 4.984 4.380 0.604 RESID 10 (T): CA 58.309 58.309 60.514 -2.205 RESID 10 (T): CB 72.680 72.680 70.956 1.724 RESID 10 (T): H 6.920 6.920 7.410 -0.490 RESID 11 (L): N 122.591 122.591 119.934 2.657 RESID 11 (L): HA 4.131 4.131 3.990 0.141 RESID 11 (L): CA 58.327 58.327 59.552 -1.225 RESID 11 (L): CB 41.422 41.422 41.483 -0.061 RESID 11 (L): H 9.621 9.621 8.763 0.858 RESID 12 (D): N 118.388 118.388 118.680 -0.292 RESID 12 (D): HA 4.141 4.141 4.372 -0.231 RESID 12 (D): CA 57.809 57.809 57.077 0.732 RESID 12 (D): CB 40.466 40.466 40.264 0.202 RESID 12 (D): H 8.561 8.561 8.124 0.437 RESID 13 (A): N 121.142 121.142 121.258 -0.116 RESID 13 (A): HA 4.021 4.021 4.331 -0.310 RESID 13 (A): CA 55.237 55.237 54.303 0.934 RESID 13 (A): CB 18.509 18.509 19.576 -1.067 RESID 13 (A): H 7.870 7.870 7.629 0.241 RESID 14 (I): N 119.983 119.983 119.559 0.424 RESID 14 (I): HA 3.620 3.620 3.664 -0.044 RESID 14 (I): CA 66.066 66.066 65.857 0.209 RESID 14 (I): CB 38.623 38.623 37.904 0.719 RESID 14 (I): H 8.043 8.043 8.580 -0.537 RESID 15 (C): N 117.727 117.727 116.721 1.006 RESID 15 (C): HA 4.477 4.477 4.426 0.051 RESID 15 (C): CA 65.421 65.421 64.558 0.863 RESID 15 (C): CB 26.368 26.368 26.386 -0.017 RESID 15 (C): H 8.477 8.477 8.608 -0.131 RESID 16 (V): N 120.808 120.808 119.928 0.880 RESID 16 (V): HA 3.318 3.318 4.006 -0.688 RESID 16 (V): CA 67.598 67.598 65.547 2.050 RESID 16 (V): CB 31.383 31.383 31.771 -0.388 RESID 16 (V): H 8.477 8.477 8.117 0.360 RESID 17 (R): N 119.589 119.589 119.500 0.089 RESID 17 (R): HA 3.936 3.936 4.209 -0.273 RESID 17 (R): CA 60.184 60.184 58.654 1.530 RESID 17 (R): CB 30.681 30.681 30.119 0.562 RESID 17 (R): H 7.963 7.963 8.107 -0.144 RESID 18 (Y): N 113.897 113.897 117.229 -3.332 RESID 18 (Y): HA 4.381 4.381 4.315 0.066 RESID 18 (Y): CA 61.111 61.111 60.384 0.727 RESID 18 (Y): CB 40.011 40.011 39.721 0.290 RESID 18 (Y): H 7.833 7.833 7.929 -0.096 RESID 19 (Y): N 115.270 115.270 114.183 1.087 RESID 19 (Y): HA 4.745 4.745 4.575 0.170 RESID 19 (Y): CA 58.340 58.340 58.577 -0.237 RESID 19 (Y): CB 39.890 39.890 39.738 0.152 RESID 19 (Y): H 8.936 8.936 7.726 1.210 RESID 20 (G): N 108.099 108.099 106.253 1.846 RESID 20 (G): CA 45.800 45.800 45.140 0.660 RESID 20 (G): H 7.921 7.921 8.556 -0.635 RESID 21 (R): N 115.116 115.116 117.568 -2.452 RESID 21 (R): HA 4.733 4.733 4.692 0.041 RESID 21 (R): CA 54.720 54.720 54.587 0.133 RESID 21 (R): CB 31.265 31.265 31.550 -0.285 RESID 21 (R): H 7.495 7.495 7.828 -0.333 RESID 22 (T): N 106.239 106.239 109.027 -2.788 RESID 22 (T): HA 4.320 4.320 4.437 -0.117 RESID 22 (T): CA 62.284 62.284 62.563 -0.279 RESID 22 (T): CB 69.292 69.292 69.983 -0.691 RESID 22 (T): H 8.162 8.162 8.307 -0.145 RESID 23 (E): N 126.964 126.964 123.517 3.447 RESID 23 (E): HA 4.165 4.165 4.104 0.061 RESID 23 (E): CA 58.752 58.752 57.474 1.278 RESID 23 (E): CB 28.980 28.980 28.919 0.061 RESID 23 (E): H 8.543 8.543 8.230 0.313 RESID 24 (G): N 115.618 115.618 113.988 1.630 RESID 24 (G): CA 46.015 46.015 45.590 0.425 RESID 24 (G): H 9.112 9.112 8.492 0.620 RESID 25 (V): N 118.084 118.084 120.456 -2.372 RESID 25 (V): HA 4.004 4.004 4.014 -0.010 RESID 25 (V): CA 63.479 63.479 63.862 -0.383 RESID 25 (V): CB 33.883 33.883 32.667 1.216 RESID 25 (V): H 7.860 7.860 7.259 0.601 RESID 26 (V): N 121.094 121.094 117.403 3.691 RESID 26 (V): HA 3.757 3.757 3.708 0.049 RESID 26 (V): CA 66.861 66.861 65.264 1.597 RESID 26 (V): CB 31.890 31.890 30.914 0.976 RESID 26 (V): H 8.101 8.101 7.875 0.226 RESID 27 (E): N 119.186 119.186 119.326 -0.140 RESID 27 (E): HA 3.982 3.982 4.083 -0.101 RESID 27 (E): CA 60.660 60.660 59.351 1.309 RESID 27 (E): CB 28.456 28.456 29.132 -0.676 RESID 27 (E): H 8.910 8.910 8.704 0.206 RESID 28 (T): N 117.846 117.846 117.359 0.487 RESID 28 (T): HA 3.980 3.980 4.000 -0.020 RESID 28 (T): CA 66.119 66.119 66.175 -0.056 RESID 28 (T): CB 68.459 68.459 68.320 0.139 RESID 28 (T): H 7.502 7.502 7.689 -0.187 RESID 29 (V): N 123.919 123.919 121.498 2.421 RESID 29 (V): HA 3.427 3.427 3.541 -0.114 RESID 29 (V): CA 67.399 67.399 66.298 1.101 RESID 29 (V): CB 31.565 31.565 31.331 0.234 RESID 29 (V): H 8.025 8.025 7.438 0.587 RESID 30 (L): N 122.820 122.820 119.177 3.643 RESID 30 (L): HA 3.975 3.975 3.961 0.014 RESID 30 (L): CA 58.952 58.952 57.587 1.365 RESID 30 (L): CB 41.460 41.460 41.743 -0.283 RESID 30 (L): H 8.971 8.971 7.542 1.429 RESID 31 (A): N 120.021 120.021 119.766 0.255 RESID 31 (A): HA 4.098 4.098 4.104 -0.006 RESID 31 (A): CA 54.571 54.571 54.650 -0.079 RESID 31 (A): CB 17.915 17.915 18.343 -0.428 RESID 31 (A): H 7.652 7.652 7.539 0.113 RESID 32 (A): N 117.285 117.285 119.393 -2.108 RESID 32 (A): HA 4.394 4.394 4.200 0.194 RESID 32 (A): CA 52.024 52.024 53.078 -1.054 RESID 32 (A): CB 19.367 19.367 19.672 -0.305 RESID 32 (A): H 7.278 7.278 7.375 -0.097 RESID 33 (N): N 116.716 116.716 116.886 -0.170 RESID 33 (N): HA 5.186 5.186 5.168 0.018 RESID 33 (N): CA 51.229 51.229 50.896 0.333 RESID 33 (N): CB 42.413 42.413 39.581 2.832 RESID 33 (N): H 7.536 7.536 8.258 -0.722 RESID 34 (P): HA 4.487 4.487 4.559 -0.072 RESID 34 (P): CA 64.760 64.760 63.914 0.846 RESID 34 (P): CB 31.414 31.414 32.137 -0.723 RESID 35 (G): N 110.626 110.626 109.921 0.705 RESID 35 (G): CA 45.640 45.640 45.191 0.449 RESID 35 (G): H 8.911 8.911 8.420 0.491 RESID 36 (L): N 121.614 121.614 123.690 -2.076 RESID 36 (L): HA 4.247 4.247 4.130 0.117 RESID 36 (L): CA 56.724 56.724 57.652 -0.928 RESID 36 (L): CB 41.981 41.981 40.962 1.018 RESID 36 (L): H 7.974 7.974 7.618 0.356 RESID 37 (A): N 120.690 120.690 118.433 2.257 RESID 37 (A): HA 4.143 4.143 4.018 0.125 RESID 37 (A): CA 54.442 54.442 54.429 0.013 RESID 37 (A): CB 18.998 18.998 18.509 0.488 RESID 37 (A): H 8.215 8.215 8.477 -0.262 RESID 38 (E): N 115.505 115.505 116.973 -1.468 RESID 38 (E): HA 4.291 4.291 4.342 -0.051 RESID 38 (E): CA 56.988 56.988 56.020 0.968 RESID 38 (E): CB 29.839 29.839 29.604 0.235 RESID 38 (E): H 7.982 7.982 7.654 0.328 RESID 39 (L): N 119.888 119.888 120.268 -0.380 RESID 39 (L): HA 4.269 4.269 4.264 0.005 RESID 39 (L): CA 55.940 55.940 55.342 0.598 RESID 39 (L): CB 42.308 42.308 43.105 -0.797 RESID 39 (L): H 7.760 7.760 7.965 -0.205 RESID 40 (G): N 105.788 105.788 104.989 0.799 RESID 40 (G): CA 44.450 44.450 44.651 -0.201 RESID 40 (G): H 7.863 7.863 7.628 0.235 RESID 41 (A): N 120.963 120.963 122.277 -1.314 RESID 41 (A): HA 4.181 4.181 4.622 -0.441 RESID 41 (A): CA 54.089 54.089 52.566 1.523 RESID 41 (A): CB 19.421 19.421 19.051 0.370 RESID 41 (A): H 7.956 7.956 8.278 -0.322 RESID 42 (V): N 116.969 116.969 120.613 -3.644 RESID 42 (V): HA 4.206 4.206 4.131 0.075 RESID 42 (V): CA 61.658 61.658 61.734 -0.076 RESID 42 (V): CB 32.330 32.330 33.444 -1.114 RESID 42 (V): H 7.848 7.848 7.861 -0.013 RESID 43 (L): N 129.206 129.206 128.670 0.536 RESID 43 (L): HA 4.471 4.471 4.578 -0.107 RESID 43 (L): CA 52.410 52.410 52.707 -0.297 RESID 43 (L): CB 42.204 42.204 41.573 0.631 RESID 43 (L): H 8.764 8.764 8.220 0.544 RESID 44 (P): HA 4.430 4.430 4.483 -0.053 RESID 44 (P): CA 62.426 62.426 62.651 -0.225 RESID 44 (P): CB 31.857 31.857 32.185 -0.328 RESID 45 (H): N 126.707 126.707 120.445 6.262 RESID 45 (H): HA 4.017 4.017 4.519 -0.502 RESID 45 (H): CA 57.747 57.747 56.674 1.073 RESID 45 (H): CB 31.007 31.007 28.271 2.736 RESID 45 (H): H 8.880 8.880 8.649 0.231 RESID 46 (G): N 115.148 115.148 112.376 2.772 RESID 46 (G): CA 45.091 45.091 44.949 0.142 RESID 46 (G): H 9.143 9.143 8.450 0.693 RESID 47 (T): N 117.455 117.455 121.074 -3.619 RESID 47 (T): HA 3.919 3.919 4.530 -0.611 RESID 47 (T): CA 65.329 65.329 62.490 2.839 RESID 47 (T): CB 70.171 70.171 69.094 1.077 RESID 47 (T): H 7.680 7.680 7.994 -0.314 RESID 48 (A): N 131.425 131.425 130.868 0.557 RESID 48 (A): HA 4.468 4.468 4.634 -0.166 RESID 48 (A): CA 52.054 52.054 51.687 0.367 RESID 48 (A): CB 19.536 19.536 19.861 -0.325 RESID 48 (A): H 8.777 8.777 8.792 -0.015 RESID 49 (V): N 122.720 122.720 121.780 0.940 RESID 49 (V): HA 3.958 3.958 4.297 -0.339 RESID 49 (V): CA 61.422 61.422 61.188 0.235 RESID 49 (V): CB 34.974 34.974 35.050 -0.076 RESID 49 (V): H 8.564 8.564 8.416 0.148 RESID 50 (E): N 129.105 129.105 127.230 1.875 RESID 50 (E): HA 4.328 4.328 4.259 0.069 RESID 50 (E): CA 55.869 55.869 56.412 -0.543 RESID 50 (E): CB 29.777 29.777 30.473 -0.696 RESID 50 (E): H 9.632 9.632 8.549 1.083 RESID 51 (L): N 126.085 126.085 126.969 -0.884 RESID 51 (L): HA 4.944 4.944 4.728 0.216 RESID 51 (L): CA 50.984 50.984 51.840 -0.855 RESID 51 (L): CB 40.919 40.919 42.063 -1.144 RESID 51 (L): H 8.474 8.474 7.977 0.497 RESID 52 (P): HA 4.492 4.492 4.581 -0.089 RESID 52 (P): CA 62.130 62.130 62.661 -0.531 RESID 52 (P): CB 32.587 32.587 32.584 0.003 RESID 53 (D): N 120.950 120.950 116.889 4.061 RESID 53 (D): HA 4.675 4.675 4.309 0.366 RESID 53 (D): CA 55.120 55.120 55.481 -0.361 RESID 53 (D): CB 40.490 40.490 39.534 0.956 RESID 53 (D): H 8.737 8.737 8.682 0.055 RESID 54 (V): N 121.459 121.459 117.834 3.625 RESID 54 (V): HA 4.197 4.197 4.340 -0.143 RESID 54 (V): CA 62.030 62.030 61.563 0.467 RESID 54 (V): CB 33.327 33.327 34.452 -1.125 RESID 54 (V): H 8.161 8.161 7.919 0.242 RESID 55 (Q): N 124.703 124.703 124.025 0.678 RESID 55 (Q): HA 4.431 4.431 4.719 -0.288 RESID 55 (Q): CA 56.109 56.109 55.256 0.853 RESID 55 (Q): CB 29.484 29.484 30.316 -0.832 RESID 55 (Q): H 8.623 8.623 8.597 0.026 RESID 56 (T): HA 4.332 4.332 4.428 -0.096 RESID 56 (T): CA 61.688 61.688 61.184 0.504 RESID 56 (T): CB 69.969 69.969 70.048 -0.079 RESID 57 (A): N 127.534 127.534 124.928 2.606 RESID 57 (A): HA 4.653 4.653 4.385 0.268 RESID 57 (A): CA 50.572 50.572 51.255 -0.683 RESID 57 (A): CB 18.397 18.397 18.562 -0.165 RESID 57 (A): H 8.277 8.277 8.298 -0.021 RESID 58 (P): HA 4.484 4.484 4.410 0.074 RESID 58 (P): CA 62.410 62.410 62.915 -0.505 RESID 58 (P): CB 32.030 32.030 31.049 0.981 RESID 59 (V): N 120.618 120.618 119.139 1.479 RESID 59 (V): HA 4.067 4.067 4.400 -0.333 RESID 59 (V): CA 62.396 62.396 60.231 2.165 RESID 59 (V): CB 32.832 32.832 33.742 -0.910 RESID 59 (V): H 8.219 8.219 8.041 0.178 RESID 60 (A): N 127.858 127.858 127.145 0.713 RESID 60 (A): HA 4.322 4.322 4.146 0.176 RESID 60 (A): CA 52.641 52.641 52.913 -0.272 RESID 60 (A): CB 19.368 19.368 19.020 0.348 RESID 60 (A): H 8.399 8.399 8.544 -0.145 RESID 61 (E): N 120.215 120.215 122.274 -2.059 RESID 61 (E): HA 4.305 4.305 5.175 -0.870 RESID 61 (E): CA 56.778 56.778 55.768 1.010 RESID 61 (E): CB 30.357 30.357 30.983 -0.625 RESID 61 (E): H 8.405 8.405 8.553 -0.148 RESID 62 (T): N 115.392 115.392 114.207 1.185 RESID 62 (T): HA 4.327 4.327 4.852 -0.525 RESID 62 (T): CA 61.984 61.984 61.303 0.680 RESID 62 (T): CB 69.856 69.856 70.928 -1.072 RESID 62 (T): H 8.166 8.166 8.481 -0.315 RESID 63 (V): N 122.511 122.511 121.932 0.579 RESID 63 (V): HA 4.047 4.047 4.374 -0.327 RESID 63 (V): CA 62.272 62.272 61.409 0.863 RESID 63 (V): CB 32.853 32.853 34.269 -1.416 RESID 63 (V): H 8.099 8.099 8.760 -0.661 RESID 64 (N): N 122.642 122.642 126.434 -3.792 RESID 64 (N): HA 4.623 4.623 4.834 -0.211 RESID 64 (N): CA 52.901 52.901 52.564 0.337 RESID 64 (N): CB 38.541 38.541 38.926 -0.385 RESID 64 (N): H 8.471 8.471 8.416 0.055 RESID 65 (L): N 123.365 123.365 122.080 1.285 RESID 65 (L): HA 4.164 4.164 4.325 -0.161 RESID 65 (L): CA 56.164 56.164 54.226 1.938 RESID 65 (L): CB 41.989 41.989 43.756 -1.767 RESID 65 (L): H 8.226 8.226 8.288 -0.062 RESID 66 (W): N 119.270 119.270 125.097 -5.827 RESID 66 (W): HA 4.644 4.644 4.616 0.028 RESID 66 (W): CA 57.818 57.818 56.937 0.881 RESID 66 (W): CB 29.145 29.145 28.841 0.304 RESID 66 (W): H 7.886 7.886 8.285 -0.399 RESID 67 (E): N 121.087 121.087 124.384 -3.297 RESID 67 (E): HA 4.224 4.224 4.530 -0.306 RESID 67 (E): CA 56.983 56.983 55.867 1.116 RESID 67 (E): CB 30.211 30.211 30.619 -0.408 RESID 67 (E): H 7.982 7.982 8.926 -0.944 RESID 68 (V): N 119.603 119.603 120.400 -0.797 RESID 68 (V): HA 3.987 3.987 4.414 -0.427 RESID 68 (V): CA 62.829 62.829 61.944 0.885 RESID 68 (V): CB 32.734 32.734 31.937 0.797 RESID 68 (V): H 7.836 7.836 7.679 0.157 RESID 69 (E): N 122.754 122.754 126.859 -4.105 RESID 69 (E): HA 4.183 4.183 4.389 -0.206 RESID 69 (E): CA 56.886 56.886 56.589 0.298 RESID 69 (E): CB 30.236 30.236 30.942 -0.706 RESID 69 (E): H 8.287 8.287 8.892 -0.605 RESID 70 (H): N 119.727 119.727 120.630 -0.903 RESID 70 (H): H 8.145 8.145 8.371 -0.226 N HA C CA CB H RESID 3 (T): 3.279 0.133 ----- -1.224 0.145 0.331 RESID 4 (F): -2.009 0.614 ----- -1.238 2.469 -0.430 RESID 5 (A): -2.758 -0.393 ----- 1.105 1.146 0.026 RESID 6 (L): 1.906 -0.202 ----- 0.941 -1.795 1.749 RESID 7 (Q): -1.554 0.056 ----- 0.248 -0.051 0.021 RESID 8 (G): 3.392 ----- ----- -0.166 ----- 0.899 RESID 9 (D): 3.229 -0.256 ----- 2.284 0.378 -0.388 RESID 10 (T): -4.350 0.604 ----- -2.205 1.724 -0.490 RESID 11 (L): 2.657 0.141 ----- -1.225 -0.061 0.858 RESID 12 (D): -0.292 -0.231 ----- 0.732 0.202 0.437 RESID 13 (A): -0.116 -0.310 ----- 0.934 -1.067 0.241 RESID 14 (I): 0.424 -0.044 ----- 0.209 0.719 -0.537 RESID 15 (C): 1.006 0.051 ----- 0.863 -0.017 -0.131 RESID 16 (V): 0.880 -0.688 ----- 2.050 -0.388 0.360 RESID 17 (R): 0.089 -0.273 ----- 1.530 0.562 -0.144 RESID 18 (Y): -3.332 0.066 ----- 0.727 0.290 -0.096 RESID 19 (Y): 1.087 0.170 ----- -0.237 0.152 1.210 RESID 20 (G): 1.846 ----- ----- 0.660 ----- -0.635 RESID 21 (R): -2.452 0.041 ----- 0.133 -0.285 -0.333 RESID 22 (T): -2.788 -0.117 ----- -0.279 -0.691 -0.145 RESID 23 (E): 3.447 0.061 ----- 1.278 0.061 0.313 RESID 24 (G): 1.630 ----- ----- 0.425 ----- 0.620 RESID 25 (V): -2.372 -0.010 ----- -0.383 1.216 0.601 RESID 26 (V): 3.691 0.049 ----- 1.597 0.976 0.226 RESID 27 (E): -0.140 -0.101 ----- 1.309 -0.676 0.206 RESID 28 (T): 0.487 -0.020 ----- -0.056 0.139 -0.187 RESID 29 (V): 2.421 -0.114 ----- 1.101 0.234 0.587 RESID 30 (L): 3.643 0.014 ----- 1.365 -0.283 1.429 RESID 31 (A): 0.255 -0.006 ----- -0.079 -0.428 0.113 RESID 32 (A): -2.108 0.194 ----- -1.054 -0.305 -0.097 RESID 33 (N): -0.170 0.018 ----- 0.333 2.832 -0.722 RESID 34 (P): ----- -0.072 ----- 0.846 -0.723 ----- RESID 35 (G): 0.705 ----- ----- 0.449 ----- 0.491 RESID 36 (L): -2.076 0.117 ----- -0.928 1.018 0.356 RESID 37 (A): 2.257 0.125 ----- 0.013 0.488 -0.262 RESID 38 (E): -1.468 -0.051 ----- 0.968 0.235 0.328 RESID 39 (L): -0.380 0.005 ----- 0.598 -0.797 -0.205 RESID 40 (G): 0.799 ----- ----- -0.201 ----- 0.235 RESID 41 (A): -1.314 -0.441 ----- 1.523 0.370 -0.322 RESID 42 (V): -3.644 0.075 ----- -0.076 -1.114 -0.013 RESID 43 (L): 0.536 -0.107 ----- -0.297 0.631 0.544 RESID 44 (P): ----- -0.053 ----- -0.225 -0.328 ----- RESID 45 (H): 6.262 -0.502 ----- 1.073 2.736 0.231 RESID 46 (G): 2.772 ----- ----- 0.142 ----- 0.693 RESID 47 (T): -3.619 -0.611 ----- 2.839 1.077 -0.314 RESID 48 (A): 0.557 -0.166 ----- 0.367 -0.325 -0.015 RESID 49 (V): 0.940 -0.339 ----- 0.235 -0.076 0.148 RESID 50 (E): 1.875 0.069 ----- -0.543 -0.696 1.083 RESID 51 (L): -0.884 0.216 ----- -0.855 -1.144 0.497 RESID 52 (P): ----- -0.089 ----- -0.531 0.003 ----- RESID 53 (D): 4.061 0.366 ----- -0.361 0.956 0.055 RESID 54 (V): 3.625 -0.143 ----- 0.467 -1.125 0.242 RESID 55 (Q): 0.678 -0.288 ----- 0.853 -0.832 0.026 RESID 56 (T): ----- -0.096 ----- 0.504 -0.079 ----- RESID 57 (A): 2.606 0.268 ----- -0.683 -0.165 -0.021 RESID 58 (P): ----- 0.074 ----- -0.505 0.981 ----- RESID 59 (V): 1.479 -0.333 ----- 2.165 -0.910 0.178 RESID 60 (A): 0.713 0.176 ----- -0.272 0.348 -0.145 RESID 61 (E): -2.059 -0.870 ----- 1.010 -0.625 -0.148 RESID 62 (T): 1.185 -0.525 ----- 0.680 -1.072 -0.315 RESID 63 (V): 0.579 -0.327 ----- 0.863 -1.416 -0.661 RESID 64 (N): -3.792 -0.211 ----- 0.337 -0.385 0.055 RESID 65 (L): 1.285 -0.161 ----- 1.938 -1.767 -0.062 RESID 66 (W): -5.827 0.028 ----- 0.881 0.304 -0.399 RESID 67 (E): -3.297 -0.306 ----- 1.116 -0.408 -0.944 RESID 68 (V): -0.797 -0.427 ----- 0.885 0.797 0.157 RESID 69 (E): -4.105 -0.206 ----- 0.298 -0.706 -0.605 RESID 70 (H): -0.903 ----- ----- ----- ----- -0.226 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 64 Average Difference: -0.227 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 62 Average Difference: 0.094 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 68 Average Difference: -0.410 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 62 Average Difference: -0.020 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 64 Average Difference: -0.114 +/- 0.518 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 119.034 6.068 RESID 2 (K): HA 4.790 4.790 4.812 -0.022 RESID 2 (K): CA 55.349 55.349 55.635 -0.285 RESID 2 (K): CB 34.348 34.348 33.633 0.715 RESID 2 (K): H 8.576 8.576 7.784 0.792 RESID 3 (T): N 118.344 118.344 114.967 3.377 RESID 3 (T): HA 4.431 4.431 4.196 0.235 RESID 3 (T): CA 58.999 58.999 60.421 -1.422 RESID 3 (T): CB 70.310 70.310 70.243 0.067 RESID 3 (T): H 8.411 8.411 8.369 0.042 RESID 4 (F): N 119.203 119.203 121.319 -2.116 RESID 4 (F): HA 5.265 5.265 5.085 0.180 RESID 4 (F): CA 55.599 55.599 56.003 -0.404 RESID 4 (F): CB 41.521 41.521 38.045 3.476 RESID 4 (F): H 7.738 7.738 8.177 -0.439 RESID 5 (A): N 125.356 125.356 127.823 -2.467 RESID 5 (A): HA 4.324 4.324 4.322 0.002 RESID 5 (A): CA 52.714 52.714 52.705 0.009 RESID 5 (A): CB 19.937 19.937 20.245 -0.308 RESID 5 (A): H 9.071 9.071 8.907 0.164 RESID 6 (L): N 126.309 126.309 121.535 4.774 RESID 6 (L): HA 4.508 4.508 4.679 -0.171 RESID 6 (L): CA 53.397 53.397 52.846 0.551 RESID 6 (L): CB 42.307 42.307 45.547 -3.240 RESID 6 (L): H 9.657 9.657 8.102 1.555 RESID 7 (Q): N 119.930 119.930 122.037 -2.107 RESID 7 (Q): HA 4.177 4.177 4.174 0.003 RESID 7 (Q): CA 57.510 57.510 57.223 0.287 RESID 7 (Q): CB 27.938 27.938 28.248 -0.310 RESID 7 (Q): H 8.647 8.647 8.612 0.035 RESID 8 (G): N 117.081 117.081 113.626 3.455 RESID 8 (G): CA 45.345 45.345 45.790 -0.445 RESID 8 (G): H 9.812 9.812 8.980 0.832 RESID 9 (D): N 121.569 121.569 119.002 2.567 RESID 9 (D): HA 4.659 4.659 4.929 -0.270 RESID 9 (D): CA 55.639 55.639 53.350 2.289 RESID 9 (D): CB 42.127 42.127 42.008 0.118 RESID 9 (D): H 8.085 8.085 8.338 -0.253 RESID 10 (T): N 106.071 106.071 111.094 -5.023 RESID 10 (T): HA 4.984 4.984 4.313 0.671 RESID 10 (T): CA 58.309 58.309 60.726 -2.417 RESID 10 (T): CB 72.680 72.680 70.243 2.437 RESID 10 (T): H 6.920 6.920 7.394 -0.474 RESID 11 (L): N 122.591 122.591 119.952 2.639 RESID 11 (L): HA 4.131 4.131 3.955 0.176 RESID 11 (L): CA 58.327 58.327 58.583 -0.256 RESID 11 (L): CB 41.422 41.422 41.182 0.240 RESID 11 (L): H 9.621 9.621 8.456 1.165 RESID 12 (D): N 118.388 118.388 119.105 -0.717 RESID 12 (D): HA 4.141 4.141 4.350 -0.209 RESID 12 (D): CA 57.809 57.809 57.193 0.616 RESID 12 (D): CB 40.466 40.466 40.833 -0.367 RESID 12 (D): H 8.561 8.561 7.999 0.562 RESID 13 (A): N 121.142 121.142 121.057 0.085 RESID 13 (A): HA 4.021 4.021 4.320 -0.299 RESID 13 (A): CA 55.237 55.237 54.286 0.951 RESID 13 (A): CB 18.509 18.509 19.417 -0.908 RESID 13 (A): H 7.870 7.870 7.621 0.249 RESID 14 (I): N 119.983 119.983 119.538 0.445 RESID 14 (I): HA 3.620 3.620 3.655 -0.035 RESID 14 (I): CA 66.066 66.066 65.698 0.368 RESID 14 (I): CB 38.623 38.623 37.825 0.798 RESID 14 (I): H 8.043 8.043 8.660 -0.617 RESID 15 (C): N 117.727 117.727 116.383 1.344 RESID 15 (C): HA 4.477 4.477 4.423 0.054 RESID 15 (C): CA 65.421 65.421 64.189 1.232 RESID 15 (C): CB 26.368 26.368 26.131 0.237 RESID 15 (C): H 8.477 8.477 8.563 -0.086 RESID 16 (V): N 120.808 120.808 119.172 1.636 RESID 16 (V): HA 3.318 3.318 4.040 -0.722 RESID 16 (V): CA 67.598 67.598 65.711 1.887 RESID 16 (V): CB 31.383 31.383 31.578 -0.196 RESID 16 (V): H 8.477 8.477 7.993 0.484 RESID 17 (R): N 119.589 119.589 119.232 0.357 RESID 17 (R): HA 3.936 3.936 4.199 -0.263 RESID 17 (R): CA 60.184 60.184 58.459 1.725 RESID 17 (R): CB 30.681 30.681 30.107 0.574 RESID 17 (R): H 7.963 7.963 8.208 -0.245 RESID 18 (Y): N 113.897 113.897 117.150 -3.253 RESID 18 (Y): HA 4.381 4.381 4.358 0.023 RESID 18 (Y): CA 61.111 61.111 60.102 1.009 RESID 18 (Y): CB 40.011 40.011 40.121 -0.110 RESID 18 (Y): H 7.833 7.833 8.117 -0.284 RESID 19 (Y): N 115.270 115.270 114.200 1.070 RESID 19 (Y): HA 4.745 4.745 4.566 0.179 RESID 19 (Y): CA 58.340 58.340 58.666 -0.326 RESID 19 (Y): CB 39.890 39.890 39.638 0.252 RESID 19 (Y): H 8.936 8.936 7.697 1.239 RESID 20 (G): N 108.099 108.099 106.153 1.946 RESID 20 (G): CA 45.800 45.800 45.157 0.643 RESID 20 (G): H 7.921 7.921 8.576 -0.655 RESID 21 (R): N 115.116 115.116 117.203 -2.087 RESID 21 (R): HA 4.733 4.733 4.669 0.064 RESID 21 (R): CA 54.720 54.720 54.577 0.143 RESID 21 (R): CB 31.265 31.265 31.461 -0.196 RESID 21 (R): H 7.495 7.495 7.820 -0.325 RESID 22 (T): N 106.239 106.239 108.998 -2.759 RESID 22 (T): HA 4.320 4.320 4.450 -0.130 RESID 22 (T): CA 62.284 62.284 62.880 -0.596 RESID 22 (T): CB 69.292 69.292 69.994 -0.702 RESID 22 (T): H 8.162 8.162 8.323 -0.161 RESID 23 (E): N 126.964 126.964 123.864 3.100 RESID 23 (E): HA 4.165 4.165 4.020 0.145 RESID 23 (E): CA 58.752 58.752 57.743 1.009 RESID 23 (E): CB 28.980 28.980 29.322 -0.342 RESID 23 (E): H 8.543 8.543 8.234 0.309 RESID 24 (G): N 115.618 115.618 114.431 1.187 RESID 24 (G): CA 46.015 46.015 45.914 0.100 RESID 24 (G): H 9.112 9.112 8.509 0.603 RESID 25 (V): N 118.084 118.084 120.814 -2.730 RESID 25 (V): HA 4.004 4.004 4.021 -0.017 RESID 25 (V): CA 63.479 63.479 62.752 0.727 RESID 25 (V): CB 33.883 33.883 31.910 1.973 RESID 25 (V): H 7.860 7.860 7.430 0.430 RESID 26 (V): N 121.094 121.094 117.422 3.672 RESID 26 (V): HA 3.757 3.757 3.735 0.022 RESID 26 (V): CA 66.861 66.861 65.612 1.249 RESID 26 (V): CB 31.890 31.890 30.875 1.015 RESID 26 (V): H 8.101 8.101 8.048 0.053 RESID 27 (E): N 119.186 119.186 118.994 0.192 RESID 27 (E): HA 3.982 3.982 4.095 -0.113 RESID 27 (E): CA 60.660 60.660 59.055 1.605 RESID 27 (E): CB 28.456 28.456 29.105 -0.649 RESID 27 (E): H 8.910 8.910 8.746 0.164 RESID 28 (T): N 117.846 117.846 117.447 0.399 RESID 28 (T): HA 3.980 3.980 4.073 -0.093 RESID 28 (T): CA 66.119 66.119 66.245 -0.126 RESID 28 (T): CB 68.459 68.459 68.519 -0.061 RESID 28 (T): H 7.502 7.502 7.759 -0.257 RESID 29 (V): N 123.919 123.919 122.000 1.919 RESID 29 (V): HA 3.427 3.427 3.729 -0.302 RESID 29 (V): CA 67.399 67.399 65.924 1.476 RESID 29 (V): CB 31.565 31.565 30.845 0.720 RESID 29 (V): H 8.025 8.025 7.573 0.452 RESID 30 (L): N 122.820 122.820 118.804 4.016 RESID 30 (L): HA 3.975 3.975 3.987 -0.012 RESID 30 (L): CA 58.952 58.952 57.547 1.405 RESID 30 (L): CB 41.460 41.460 41.478 -0.018 RESID 30 (L): H 8.971 8.971 7.587 1.384 RESID 31 (A): N 120.021 120.021 120.241 -0.220 RESID 31 (A): HA 4.098 4.098 4.035 0.063 RESID 31 (A): CA 54.571 54.571 54.540 0.031 RESID 31 (A): CB 17.915 17.915 18.223 -0.308 RESID 31 (A): H 7.652 7.652 7.498 0.154 RESID 32 (A): N 117.285 117.285 120.379 -3.094 RESID 32 (A): HA 4.394 4.394 4.137 0.257 RESID 32 (A): CA 52.024 52.024 53.422 -1.398 RESID 32 (A): CB 19.367 19.367 19.753 -0.386 RESID 32 (A): H 7.278 7.278 7.643 -0.365 RESID 33 (N): N 116.716 116.716 116.785 -0.069 RESID 33 (N): HA 5.186 5.186 5.145 0.041 RESID 33 (N): CA 51.229 51.229 50.803 0.426 RESID 33 (N): CB 42.413 42.413 40.008 2.405 RESID 33 (N): H 7.536 7.536 7.948 -0.412 RESID 34 (P): HA 4.487 4.487 4.598 -0.111 RESID 34 (P): CA 64.760 64.760 63.896 0.864 RESID 34 (P): CB 31.414 31.414 32.243 -0.829 RESID 35 (G): N 110.626 110.626 110.227 0.399 RESID 35 (G): CA 45.640 45.640 45.091 0.549 RESID 35 (G): H 8.911 8.911 8.590 0.321 RESID 36 (L): N 121.614 121.614 123.408 -1.794 RESID 36 (L): HA 4.247 4.247 4.149 0.098 RESID 36 (L): CA 56.724 56.724 57.469 -0.745 RESID 36 (L): CB 41.981 41.981 40.952 1.029 RESID 36 (L): H 7.974 7.974 7.629 0.345 RESID 37 (A): N 120.690 120.690 119.154 1.536 RESID 37 (A): HA 4.143 4.143 4.003 0.140 RESID 37 (A): CA 54.442 54.442 54.414 0.028 RESID 37 (A): CB 18.998 18.998 18.479 0.519 RESID 37 (A): H 8.215 8.215 8.485 -0.270 RESID 38 (E): N 115.505 115.505 116.645 -1.140 RESID 38 (E): HA 4.291 4.291 4.260 0.031 RESID 38 (E): CA 56.988 56.988 56.879 0.109 RESID 38 (E): CB 29.839 29.839 29.828 0.011 RESID 38 (E): H 7.982 7.982 7.541 0.441 RESID 39 (L): N 119.888 119.888 119.740 0.148 RESID 39 (L): HA 4.269 4.269 4.042 0.227 RESID 39 (L): CA 55.940 55.940 56.958 -1.018 RESID 39 (L): CB 42.308 42.308 42.057 0.251 RESID 39 (L): H 7.760 7.760 7.776 -0.016 RESID 40 (G): N 105.788 105.788 103.943 1.845 RESID 40 (G): CA 44.450 44.450 44.784 -0.334 RESID 40 (G): H 7.863 7.863 7.602 0.261 RESID 41 (A): N 120.963 120.963 122.552 -1.589 RESID 41 (A): HA 4.181 4.181 4.629 -0.448 RESID 41 (A): CA 54.089 54.089 52.525 1.564 RESID 41 (A): CB 19.421 19.421 19.385 0.036 RESID 41 (A): H 7.956 7.956 8.261 -0.305 RESID 42 (V): N 116.969 116.969 119.880 -2.911 RESID 42 (V): HA 4.206 4.206 4.240 -0.034 RESID 42 (V): CA 61.658 61.658 61.612 0.046 RESID 42 (V): CB 32.330 32.330 33.971 -1.641 RESID 42 (V): H 7.848 7.848 7.651 0.198 RESID 43 (L): N 129.206 129.206 128.211 0.995 RESID 43 (L): HA 4.471 4.471 4.636 -0.165 RESID 43 (L): CA 52.410 52.410 52.577 -0.167 RESID 43 (L): CB 42.204 42.204 41.453 0.751 RESID 43 (L): H 8.764 8.764 8.264 0.500 RESID 44 (P): HA 4.430 4.430 4.529 -0.099 RESID 44 (P): CA 62.426 62.426 62.504 -0.078 RESID 44 (P): CB 31.857 31.857 32.217 -0.360 RESID 45 (H): N 126.707 126.707 118.456 8.251 RESID 45 (H): HA 4.017 4.017 4.338 -0.321 RESID 45 (H): CA 57.747 57.747 56.408 1.339 RESID 45 (H): CB 31.007 31.007 27.866 3.141 RESID 45 (H): H 8.880 8.880 8.527 0.353 RESID 46 (G): N 115.148 115.148 113.452 1.696 RESID 46 (G): CA 45.091 45.091 44.880 0.211 RESID 46 (G): H 9.143 9.143 8.987 0.156 RESID 47 (T): N 117.455 117.455 118.494 -1.039 RESID 47 (T): HA 3.919 3.919 4.235 -0.316 RESID 47 (T): CA 65.329 65.329 62.975 2.354 RESID 47 (T): CB 70.171 70.171 69.567 0.604 RESID 47 (T): H 7.680 7.680 7.826 -0.146 RESID 48 (A): N 131.425 131.425 131.320 0.105 RESID 48 (A): HA 4.468 4.468 4.586 -0.118 RESID 48 (A): CA 52.054 52.054 51.504 0.550 RESID 48 (A): CB 19.536 19.536 19.107 0.429 RESID 48 (A): H 8.777 8.777 8.604 0.173 RESID 49 (V): N 122.720 122.720 123.509 -0.789 RESID 49 (V): HA 3.958 3.958 4.492 -0.534 RESID 49 (V): CA 61.422 61.422 61.159 0.263 RESID 49 (V): CB 34.974 34.974 35.403 -0.429 RESID 49 (V): H 8.564 8.564 7.920 0.644 RESID 50 (E): N 129.105 129.105 124.472 4.633 RESID 50 (E): HA 4.328 4.328 4.431 -0.103 RESID 50 (E): CA 55.869 55.869 54.761 1.108 RESID 50 (E): CB 29.777 29.777 32.011 -2.235 RESID 50 (E): H 9.632 9.632 8.529 1.103 RESID 51 (L): N 126.085 126.085 125.810 0.275 RESID 51 (L): HA 4.944 4.944 4.677 0.267 RESID 51 (L): CA 50.984 50.984 51.687 -0.703 RESID 51 (L): CB 40.919 40.919 41.695 -0.776 RESID 51 (L): H 8.474 8.474 8.402 0.072 RESID 52 (P): HA 4.492 4.492 4.487 0.005 RESID 52 (P): CA 62.130 62.130 62.616 -0.486 RESID 52 (P): CB 32.587 32.587 32.442 0.145 RESID 53 (D): N 120.950 120.950 117.187 3.763 RESID 53 (D): HA 4.675 4.675 4.374 0.301 RESID 53 (D): CA 55.120 55.120 55.442 -0.322 RESID 53 (D): CB 40.490 40.490 40.018 0.472 RESID 53 (D): H 8.737 8.737 8.671 0.066 RESID 54 (V): N 121.459 121.459 118.110 3.349 RESID 54 (V): HA 4.197 4.197 4.336 -0.139 RESID 54 (V): CA 62.030 62.030 61.415 0.615 RESID 54 (V): CB 33.327 33.327 33.965 -0.638 RESID 54 (V): H 8.161 8.161 7.819 0.342 RESID 55 (Q): N 124.703 124.703 123.895 0.808 RESID 55 (Q): HA 4.431 4.431 4.461 -0.030 RESID 55 (Q): CA 56.109 56.109 55.709 0.400 RESID 55 (Q): CB 29.484 29.484 29.324 0.160 RESID 55 (Q): H 8.623 8.623 8.472 0.151 RESID 56 (T): HA 4.332 4.332 4.326 0.006 RESID 56 (T): CA 61.688 61.688 61.900 -0.212 RESID 56 (T): CB 69.969 69.969 68.836 1.133 RESID 57 (A): N 127.534 127.534 124.574 2.960 RESID 57 (A): HA 4.653 4.653 4.842 -0.189 RESID 57 (A): CA 50.572 50.572 50.891 -0.319 RESID 57 (A): CB 18.397 18.397 18.785 -0.388 RESID 57 (A): H 8.277 8.277 8.000 0.277 RESID 58 (P): HA 4.484 4.484 4.433 0.051 RESID 58 (P): CA 62.410 62.410 62.730 -0.320 RESID 58 (P): CB 32.030 32.030 32.501 -0.471 RESID 59 (V): N 120.618 120.618 117.538 3.080 RESID 59 (V): HA 4.067 4.067 4.250 -0.183 RESID 59 (V): CA 62.396 62.396 61.295 1.101 RESID 59 (V): CB 32.832 32.832 34.676 -1.845 RESID 59 (V): H 8.219 8.219 7.815 0.404 RESID 60 (A): N 127.858 127.858 126.724 1.134 RESID 60 (A): HA 4.322 4.322 4.170 0.152 RESID 60 (A): CA 52.641 52.641 54.380 -1.740 RESID 60 (A): CB 19.368 19.368 18.489 0.879 RESID 60 (A): H 8.399 8.399 8.653 -0.254 RESID 61 (E): N 120.215 120.215 115.729 4.486 RESID 61 (E): HA 4.305 4.305 4.267 0.038 RESID 61 (E): CA 56.778 56.778 56.849 -0.071 RESID 61 (E): CB 30.357 30.357 30.331 0.026 RESID 61 (E): H 8.405 8.405 8.546 -0.141 RESID 62 (T): N 115.392 115.392 110.403 4.989 RESID 62 (T): HA 4.327 4.327 4.481 -0.154 RESID 62 (T): CA 61.984 61.984 61.476 0.508 RESID 62 (T): CB 69.856 69.856 71.582 -1.726 RESID 62 (T): H 8.166 8.166 7.339 0.827 RESID 63 (V): N 122.511 122.511 123.585 -1.074 RESID 63 (V): HA 4.047 4.047 4.074 -0.027 RESID 63 (V): CA 62.272 62.272 62.148 0.124 RESID 63 (V): CB 32.853 32.853 33.211 -0.358 RESID 63 (V): H 8.099 8.099 8.242 -0.143 RESID 64 (N): N 122.642 122.642 118.598 4.044 RESID 64 (N): HA 4.623 4.623 4.440 0.183 RESID 64 (N): CA 52.901 52.901 54.066 -1.165 RESID 64 (N): CB 38.541 38.541 38.705 -0.164 RESID 64 (N): H 8.471 8.471 7.910 0.561 RESID 65 (L): N 123.365 123.365 120.747 2.618 RESID 65 (L): HA 4.164 4.164 4.453 -0.289 RESID 65 (L): CA 56.164 56.164 54.076 2.088 RESID 65 (L): CB 41.989 41.989 43.165 -1.176 RESID 65 (L): H 8.226 8.226 8.229 -0.003 RESID 66 (W): N 119.270 119.270 122.115 -2.845 RESID 66 (W): HA 4.644 4.644 4.797 -0.153 RESID 66 (W): CA 57.818 57.818 57.516 0.302 RESID 66 (W): CB 29.145 29.145 30.948 -1.803 RESID 66 (W): H 7.886 7.886 8.434 -0.548 RESID 67 (E): N 121.087 121.087 120.183 0.904 RESID 67 (E): HA 4.224 4.224 4.494 -0.270 RESID 67 (E): CA 56.983 56.983 55.870 1.113 RESID 67 (E): CB 30.211 30.211 28.315 1.896 RESID 67 (E): H 7.982 7.982 8.211 -0.229 RESID 68 (V): N 119.603 119.603 117.294 2.309 RESID 68 (V): HA 3.987 3.987 4.114 -0.127 RESID 68 (V): CA 62.829 62.829 61.167 1.662 RESID 68 (V): CB 32.734 32.734 32.716 0.018 RESID 68 (V): H 7.836 7.836 8.122 -0.286 RESID 69 (E): N 122.754 122.754 118.206 4.548 RESID 69 (E): HA 4.183 4.183 3.887 0.296 RESID 69 (E): CA 56.886 56.886 57.044 -0.158 RESID 69 (E): CB 30.236 30.236 29.278 0.958 RESID 69 (E): H 8.287 8.287 8.366 -0.079 RESID 70 (H): N 119.727 119.727 117.213 2.514 RESID 70 (H): H 8.145 8.145 7.856 0.289 N HA C CA CB H RESID 3 (T): 3.377 0.235 ----- -1.422 0.067 0.042 RESID 4 (F): -2.116 0.180 ----- -0.404 3.476 -0.439 RESID 5 (A): -2.467 0.002 ----- 0.009 -0.308 0.164 RESID 6 (L): 4.774 -0.171 ----- 0.551 -3.240 1.555 RESID 7 (Q): -2.107 0.003 ----- 0.287 -0.310 0.035 RESID 8 (G): 3.455 ----- ----- -0.445 ----- 0.832 RESID 9 (D): 2.567 -0.270 ----- 2.289 0.118 -0.253 RESID 10 (T): -5.023 0.671 ----- -2.417 2.437 -0.474 RESID 11 (L): 2.639 0.176 ----- -0.256 0.240 1.165 RESID 12 (D): -0.717 -0.209 ----- 0.616 -0.367 0.562 RESID 13 (A): 0.085 -0.299 ----- 0.951 -0.908 0.249 RESID 14 (I): 0.445 -0.035 ----- 0.368 0.798 -0.617 RESID 15 (C): 1.344 0.054 ----- 1.232 0.237 -0.086 RESID 16 (V): 1.636 -0.722 ----- 1.887 -0.196 0.484 RESID 17 (R): 0.357 -0.263 ----- 1.725 0.574 -0.245 RESID 18 (Y): -3.253 0.023 ----- 1.009 -0.110 -0.284 RESID 19 (Y): 1.070 0.179 ----- -0.326 0.252 1.239 RESID 20 (G): 1.946 ----- ----- 0.643 ----- -0.655 RESID 21 (R): -2.087 0.064 ----- 0.143 -0.196 -0.325 RESID 22 (T): -2.759 -0.130 ----- -0.596 -0.702 -0.161 RESID 23 (E): 3.100 0.145 ----- 1.009 -0.342 0.309 RESID 24 (G): 1.187 ----- ----- 0.100 ----- 0.603 RESID 25 (V): -2.730 -0.017 ----- 0.727 1.973 0.430 RESID 26 (V): 3.672 0.022 ----- 1.249 1.015 0.053 RESID 27 (E): 0.192 -0.113 ----- 1.605 -0.649 0.164 RESID 28 (T): 0.399 -0.093 ----- -0.126 -0.061 -0.257 RESID 29 (V): 1.919 -0.302 ----- 1.476 0.720 0.452 RESID 30 (L): 4.016 -0.012 ----- 1.405 -0.018 1.384 RESID 31 (A): -0.220 0.063 ----- 0.031 -0.308 0.154 RESID 32 (A): -3.094 0.257 ----- -1.398 -0.386 -0.365 RESID 33 (N): -0.069 0.041 ----- 0.426 2.405 -0.412 RESID 34 (P): ----- -0.111 ----- 0.864 -0.829 ----- RESID 35 (G): 0.399 ----- ----- 0.549 ----- 0.321 RESID 36 (L): -1.794 0.098 ----- -0.745 1.029 0.345 RESID 37 (A): 1.536 0.140 ----- 0.028 0.519 -0.270 RESID 38 (E): -1.140 0.031 ----- 0.109 0.011 0.441 RESID 39 (L): 0.148 0.227 ----- -1.018 0.251 -0.016 RESID 40 (G): 1.845 ----- ----- -0.334 ----- 0.261 RESID 41 (A): -1.589 -0.448 ----- 1.564 0.036 -0.305 RESID 42 (V): -2.911 -0.034 ----- 0.046 -1.641 0.198 RESID 43 (L): 0.995 -0.165 ----- -0.167 0.751 0.500 RESID 44 (P): ----- -0.099 ----- -0.078 -0.360 ----- RESID 45 (H): 8.251 -0.321 ----- 1.339 3.141 0.353 RESID 46 (G): 1.696 ----- ----- 0.211 ----- 0.156 RESID 47 (T): -1.039 -0.316 ----- 2.354 0.604 -0.146 RESID 48 (A): 0.105 -0.118 ----- 0.550 0.429 0.173 RESID 49 (V): -0.789 -0.534 ----- 0.263 -0.429 0.644 RESID 50 (E): 4.633 -0.103 ----- 1.108 -2.235 1.103 RESID 51 (L): 0.275 0.267 ----- -0.703 -0.776 0.072 RESID 52 (P): ----- 0.005 ----- -0.486 0.145 ----- RESID 53 (D): 3.763 0.301 ----- -0.322 0.472 0.066 RESID 54 (V): 3.349 -0.139 ----- 0.615 -0.638 0.342 RESID 55 (Q): 0.808 -0.030 ----- 0.400 0.160 0.151 RESID 56 (T): ----- 0.006 ----- -0.212 1.133 ----- RESID 57 (A): 2.960 -0.189 ----- -0.319 -0.388 0.277 RESID 58 (P): ----- 0.051 ----- -0.320 -0.471 ----- RESID 59 (V): 3.080 -0.183 ----- 1.101 -1.845 0.404 RESID 60 (A): 1.134 0.152 ----- -1.740 0.879 -0.254 RESID 61 (E): 4.486 0.038 ----- -0.071 0.026 -0.141 RESID 62 (T): 4.989 -0.154 ----- 0.508 -1.726 0.827 RESID 63 (V): -1.074 -0.027 ----- 0.124 -0.358 -0.143 RESID 64 (N): 4.044 0.183 ----- -1.165 -0.164 0.561 RESID 65 (L): 2.618 -0.289 ----- 2.088 -1.176 -0.003 RESID 66 (W): -2.845 -0.153 ----- 0.302 -1.803 -0.548 RESID 67 (E): 0.904 -0.270 ----- 1.113 1.896 -0.229 RESID 68 (V): 2.309 -0.127 ----- 1.662 0.018 -0.286 RESID 69 (E): 4.548 0.296 ----- -0.158 0.958 -0.079 RESID 70 (H): 2.514 ----- ----- ----- ----- 0.289 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 64 Average Difference: -1.028 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 62 Average Difference: 0.041 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 68 Average Difference: -0.311 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 62 Average Difference: -0.073 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 64 Average Difference: -0.174 +/- 0.486 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 125.309 -0.207 RESID 2 (K): HA 4.790 4.790 5.443 -0.653 RESID 2 (K): CA 55.349 55.349 54.771 0.578 RESID 2 (K): CB 34.348 34.348 36.281 -1.933 RESID 2 (K): H 8.576 8.576 8.246 0.330 RESID 3 (T): N 118.344 118.344 114.827 3.517 RESID 3 (T): HA 4.431 4.431 4.268 0.164 RESID 3 (T): CA 58.999 58.999 60.362 -1.363 RESID 3 (T): CB 70.310 70.310 70.025 0.285 RESID 3 (T): H 8.411 8.411 8.046 0.365 RESID 4 (F): N 119.203 119.203 121.499 -2.296 RESID 4 (F): HA 5.265 5.265 4.746 0.519 RESID 4 (F): CA 55.599 55.599 56.286 -0.687 RESID 4 (F): CB 41.521 41.521 39.450 2.071 RESID 4 (F): H 7.738 7.738 8.055 -0.317 RESID 5 (A): N 125.356 125.356 126.844 -1.488 RESID 5 (A): HA 4.324 4.324 4.897 -0.573 RESID 5 (A): CA 52.714 52.714 51.099 1.615 RESID 5 (A): CB 19.937 19.937 19.120 0.817 RESID 5 (A): H 9.071 9.071 8.889 0.182 RESID 6 (L): N 126.309 126.309 124.458 1.851 RESID 6 (L): HA 4.508 4.508 4.749 -0.241 RESID 6 (L): CA 53.397 53.397 52.573 0.824 RESID 6 (L): CB 42.307 42.307 43.793 -1.486 RESID 6 (L): H 9.657 9.657 8.015 1.642 RESID 7 (Q): N 119.930 119.930 121.379 -1.449 RESID 7 (Q): HA 4.177 4.177 4.030 0.147 RESID 7 (Q): CA 57.510 57.510 57.856 -0.346 RESID 7 (Q): CB 27.938 27.938 28.528 -0.590 RESID 7 (Q): H 8.647 8.647 8.694 -0.047 RESID 8 (G): N 117.081 117.081 112.956 4.125 RESID 8 (G): CA 45.345 45.345 45.430 -0.085 RESID 8 (G): H 9.812 9.812 8.920 0.892 RESID 9 (D): N 121.569 121.569 118.108 3.461 RESID 9 (D): HA 4.659 4.659 5.008 -0.349 RESID 9 (D): CA 55.639 55.639 53.727 1.912 RESID 9 (D): CB 42.127 42.127 42.236 -0.109 RESID 9 (D): H 8.085 8.085 8.401 -0.316 RESID 10 (T): N 106.071 106.071 112.478 -6.407 RESID 10 (T): HA 4.984 4.984 4.321 0.663 RESID 10 (T): CA 58.309 58.309 61.111 -2.801 RESID 10 (T): CB 72.680 72.680 70.062 2.618 RESID 10 (T): H 6.920 6.920 7.447 -0.527 RESID 11 (L): N 122.591 122.591 119.673 2.918 RESID 11 (L): HA 4.131 4.131 3.909 0.222 RESID 11 (L): CA 58.327 58.327 58.690 -0.363 RESID 11 (L): CB 41.422 41.422 41.236 0.186 RESID 11 (L): H 9.621 9.621 8.478 1.143 RESID 12 (D): N 118.388 118.388 118.919 -0.531 RESID 12 (D): HA 4.141 4.141 4.394 -0.253 RESID 12 (D): CA 57.809 57.809 57.130 0.679 RESID 12 (D): CB 40.466 40.466 40.212 0.253 RESID 12 (D): H 8.561 8.561 8.089 0.472 RESID 13 (A): N 121.142 121.142 121.001 0.141 RESID 13 (A): HA 4.021 4.021 4.281 -0.260 RESID 13 (A): CA 55.237 55.237 54.376 0.861 RESID 13 (A): CB 18.509 18.509 19.643 -1.134 RESID 13 (A): H 7.870 7.870 7.596 0.274 RESID 14 (I): N 119.983 119.983 119.928 0.055 RESID 14 (I): HA 3.620 3.620 3.654 -0.034 RESID 14 (I): CA 66.066 66.066 65.672 0.394 RESID 14 (I): CB 38.623 38.623 37.764 0.859 RESID 14 (I): H 8.043 8.043 8.659 -0.616 RESID 15 (C): N 117.727 117.727 117.124 0.603 RESID 15 (C): HA 4.477 4.477 4.430 0.047 RESID 15 (C): CA 65.421 65.421 64.235 1.186 RESID 15 (C): CB 26.368 26.368 26.148 0.221 RESID 15 (C): H 8.477 8.477 8.632 -0.154 RESID 16 (V): N 120.808 120.808 117.997 2.811 RESID 16 (V): HA 3.318 3.318 4.060 -0.742 RESID 16 (V): CA 67.598 67.598 65.748 1.850 RESID 16 (V): CB 31.383 31.383 31.412 -0.029 RESID 16 (V): H 8.477 8.477 8.272 0.205 RESID 17 (R): N 119.589 119.589 119.098 0.491 RESID 17 (R): HA 3.936 3.936 4.237 -0.301 RESID 17 (R): CA 60.184 60.184 58.719 1.465 RESID 17 (R): CB 30.681 30.681 30.695 -0.014 RESID 17 (R): H 7.963 7.963 7.943 0.020 RESID 18 (Y): N 113.897 113.897 116.034 -2.137 RESID 18 (Y): HA 4.381 4.381 4.465 -0.084 RESID 18 (Y): CA 61.111 61.111 59.878 1.233 RESID 18 (Y): CB 40.011 40.011 39.158 0.853 RESID 18 (Y): H 7.833 7.833 8.245 -0.412 RESID 19 (Y): N 115.270 115.270 116.629 -1.359 RESID 19 (Y): HA 4.745 4.745 4.626 0.119 RESID 19 (Y): CA 58.340 58.340 59.523 -1.183 RESID 19 (Y): CB 39.890 39.890 39.224 0.666 RESID 19 (Y): H 8.936 8.936 7.813 1.123 RESID 20 (G): N 108.099 108.099 105.785 2.314 RESID 20 (G): CA 45.800 45.800 45.247 0.553 RESID 20 (G): H 7.921 7.921 8.585 -0.664 RESID 21 (R): N 115.116 115.116 117.517 -2.401 RESID 21 (R): HA 4.733 4.733 4.644 0.089 RESID 21 (R): CA 54.720 54.720 54.711 0.009 RESID 21 (R): CB 31.265 31.265 31.307 -0.042 RESID 21 (R): H 7.495 7.495 7.721 -0.226 RESID 22 (T): N 106.239 106.239 108.149 -1.910 RESID 22 (T): HA 4.320 4.320 4.425 -0.105 RESID 22 (T): CA 62.284 62.284 61.980 0.304 RESID 22 (T): CB 69.292 69.292 70.007 -0.715 RESID 22 (T): H 8.162 8.162 8.287 -0.125 RESID 23 (E): N 126.964 126.964 122.234 4.730 RESID 23 (E): HA 4.165 4.165 4.045 0.120 RESID 23 (E): CA 58.752 58.752 57.056 1.696 RESID 23 (E): CB 28.980 28.980 28.334 0.646 RESID 23 (E): H 8.543 8.543 8.209 0.334 RESID 24 (G): N 115.618 115.618 113.046 2.572 RESID 24 (G): CA 46.015 46.015 46.075 -0.060 RESID 24 (G): H 9.112 9.112 8.622 0.490 RESID 25 (V): N 118.084 118.084 118.804 -0.720 RESID 25 (V): HA 4.004 4.004 3.934 0.070 RESID 25 (V): CA 63.479 63.479 64.415 -0.935 RESID 25 (V): CB 33.883 33.883 32.740 1.143 RESID 25 (V): H 7.860 7.860 7.546 0.314 RESID 26 (V): N 121.094 121.094 118.693 2.401 RESID 26 (V): HA 3.757 3.757 3.627 0.130 RESID 26 (V): CA 66.861 66.861 65.671 1.190 RESID 26 (V): CB 31.890 31.890 31.073 0.817 RESID 26 (V): H 8.101 8.101 7.957 0.144 RESID 27 (E): N 119.186 119.186 119.218 -0.032 RESID 27 (E): HA 3.982 3.982 3.980 0.002 RESID 27 (E): CA 60.660 60.660 59.631 1.029 RESID 27 (E): CB 28.456 28.456 29.204 -0.748 RESID 27 (E): H 8.910 8.910 8.627 0.283 RESID 28 (T): N 117.846 117.846 116.076 1.770 RESID 28 (T): HA 3.980 3.980 4.003 -0.023 RESID 28 (T): CA 66.119 66.119 66.376 -0.257 RESID 28 (T): CB 68.459 68.459 68.578 -0.119 RESID 28 (T): H 7.502 7.502 7.604 -0.102 RESID 29 (V): N 123.919 123.919 121.835 2.084 RESID 29 (V): HA 3.427 3.427 3.651 -0.224 RESID 29 (V): CA 67.399 67.399 65.918 1.481 RESID 29 (V): CB 31.565 31.565 31.216 0.349 RESID 29 (V): H 8.025 8.025 7.543 0.482 RESID 30 (L): N 122.820 122.820 120.801 2.019 RESID 30 (L): HA 3.975 3.975 4.100 -0.125 RESID 30 (L): CA 58.952 58.952 56.904 2.048 RESID 30 (L): CB 41.460 41.460 40.784 0.676 RESID 30 (L): H 8.971 8.971 7.662 1.309 RESID 31 (A): N 120.021 120.021 120.140 -0.119 RESID 31 (A): HA 4.098 4.098 4.079 0.019 RESID 31 (A): CA 54.571 54.571 54.584 -0.013 RESID 31 (A): CB 17.915 17.915 18.560 -0.645 RESID 31 (A): H 7.652 7.652 7.669 -0.017 RESID 32 (A): N 117.285 117.285 118.788 -1.503 RESID 32 (A): HA 4.394 4.394 4.195 0.199 RESID 32 (A): CA 52.024 52.024 52.969 -0.945 RESID 32 (A): CB 19.367 19.367 19.885 -0.518 RESID 32 (A): H 7.278 7.278 7.672 -0.394 RESID 33 (N): N 116.716 116.716 117.288 -0.572 RESID 33 (N): HA 5.186 5.186 5.164 0.022 RESID 33 (N): CA 51.229 51.229 51.158 0.071 RESID 33 (N): CB 42.413 42.413 39.882 2.531 RESID 33 (N): H 7.536 7.536 7.779 -0.243 RESID 34 (P): HA 4.487 4.487 4.636 -0.149 RESID 34 (P): CA 64.760 64.760 64.092 0.668 RESID 34 (P): CB 31.414 31.414 31.989 -0.575 RESID 35 (G): N 110.626 110.626 111.545 -0.919 RESID 35 (G): CA 45.640 45.640 45.023 0.617 RESID 35 (G): H 8.911 8.911 8.419 0.492 RESID 36 (L): N 121.614 121.614 123.231 -1.617 RESID 36 (L): HA 4.247 4.247 4.169 0.078 RESID 36 (L): CA 56.724 56.724 56.033 0.691 RESID 36 (L): CB 41.981 41.981 41.198 0.783 RESID 36 (L): H 7.974 7.974 7.602 0.372 RESID 37 (A): N 120.690 120.690 118.929 1.761 RESID 37 (A): HA 4.143 4.143 4.124 0.019 RESID 37 (A): CA 54.442 54.442 53.977 0.465 RESID 37 (A): CB 18.998 18.998 18.303 0.695 RESID 37 (A): H 8.215 8.215 8.335 -0.120 RESID 38 (E): N 115.505 115.505 117.884 -2.379 RESID 38 (E): HA 4.291 4.291 4.186 0.105 RESID 38 (E): CA 56.988 56.988 57.385 -0.397 RESID 38 (E): CB 29.839 29.839 29.811 0.029 RESID 38 (E): H 7.982 7.982 7.551 0.431 RESID 39 (L): N 119.888 119.888 119.843 0.045 RESID 39 (L): HA 4.269 4.269 3.921 0.348 RESID 39 (L): CA 55.940 55.940 56.985 -1.045 RESID 39 (L): CB 42.308 42.308 42.195 0.113 RESID 39 (L): H 7.760 7.760 7.376 0.384 RESID 40 (G): N 105.788 105.788 105.767 0.021 RESID 40 (G): CA 44.450 44.450 45.295 -0.845 RESID 40 (G): H 7.863 7.863 7.898 -0.035 RESID 41 (A): N 120.963 120.963 124.495 -3.532 RESID 41 (A): HA 4.181 4.181 4.283 -0.102 RESID 41 (A): CA 54.089 54.089 51.991 2.098 RESID 41 (A): CB 19.421 19.421 19.475 -0.054 RESID 41 (A): H 7.956 7.956 7.991 -0.035 RESID 42 (V): N 116.969 116.969 118.452 -1.483 RESID 42 (V): HA 4.206 4.206 3.933 0.273 RESID 42 (V): CA 61.658 61.658 63.575 -1.917 RESID 42 (V): CB 32.330 32.330 32.526 -0.196 RESID 42 (V): H 7.848 7.848 8.062 -0.214 RESID 43 (L): N 129.206 129.206 127.811 1.395 RESID 43 (L): HA 4.471 4.471 4.632 -0.161 RESID 43 (L): CA 52.410 52.410 51.997 0.413 RESID 43 (L): CB 42.204 42.204 41.632 0.572 RESID 43 (L): H 8.764 8.764 8.351 0.413 RESID 44 (P): HA 4.430 4.430 4.505 -0.075 RESID 44 (P): CA 62.426 62.426 62.763 -0.337 RESID 44 (P): CB 31.857 31.857 31.837 0.020 RESID 45 (H): N 126.707 126.707 121.100 5.607 RESID 45 (H): HA 4.017 4.017 4.488 -0.471 RESID 45 (H): CA 57.747 57.747 56.652 1.095 RESID 45 (H): CB 31.007 31.007 28.888 2.119 RESID 45 (H): H 8.880 8.880 8.671 0.209 RESID 46 (G): N 115.148 115.148 112.679 2.469 RESID 46 (G): CA 45.091 45.091 44.740 0.351 RESID 46 (G): H 9.143 9.143 8.695 0.448 RESID 47 (T): N 117.455 117.455 120.850 -3.395 RESID 47 (T): HA 3.919 3.919 4.497 -0.578 RESID 47 (T): CA 65.329 65.329 62.344 2.985 RESID 47 (T): CB 70.171 70.171 68.901 1.270 RESID 47 (T): H 7.680 7.680 7.844 -0.164 RESID 48 (A): N 131.425 131.425 130.878 0.547 RESID 48 (A): HA 4.468 4.468 4.668 -0.200 RESID 48 (A): CA 52.054 52.054 51.868 0.186 RESID 48 (A): CB 19.536 19.536 19.888 -0.352 RESID 48 (A): H 8.777 8.777 8.678 0.100 RESID 49 (V): N 122.720 122.720 121.090 1.630 RESID 49 (V): HA 3.958 3.958 4.234 -0.276 RESID 49 (V): CA 61.422 61.422 60.380 1.042 RESID 49 (V): CB 34.974 34.974 35.567 -0.593 RESID 49 (V): H 8.564 8.564 8.362 0.202 RESID 50 (E): N 129.105 129.105 125.678 3.427 RESID 50 (E): HA 4.328 4.328 4.327 0.001 RESID 50 (E): CA 55.869 55.869 56.175 -0.306 RESID 50 (E): CB 29.777 29.777 30.903 -1.126 RESID 50 (E): H 9.632 9.632 8.282 1.350 RESID 51 (L): N 126.085 126.085 127.992 -1.907 RESID 51 (L): HA 4.944 4.944 4.820 0.124 RESID 51 (L): CA 50.984 50.984 52.087 -1.103 RESID 51 (L): CB 40.919 40.919 41.760 -0.841 RESID 51 (L): H 8.474 8.474 7.992 0.482 RESID 52 (P): HA 4.492 4.492 4.437 0.055 RESID 52 (P): CA 62.130 62.130 62.850 -0.720 RESID 52 (P): CB 32.587 32.587 32.373 0.214 RESID 53 (D): N 120.950 120.950 120.064 0.886 RESID 53 (D): HA 4.675 4.675 4.456 0.219 RESID 53 (D): CA 55.120 55.120 55.368 -0.248 RESID 53 (D): CB 40.490 40.490 40.442 0.048 RESID 53 (D): H 8.737 8.737 8.655 0.082 RESID 54 (V): N 121.459 121.459 117.486 3.973 RESID 54 (V): HA 4.197 4.197 4.322 -0.125 RESID 54 (V): CA 62.030 62.030 61.313 0.717 RESID 54 (V): CB 33.327 33.327 34.265 -0.938 RESID 54 (V): H 8.161 8.161 7.904 0.257 RESID 55 (Q): N 124.703 124.703 125.373 -0.670 RESID 55 (Q): HA 4.431 4.431 4.605 -0.174 RESID 55 (Q): CA 56.109 56.109 54.869 1.240 RESID 55 (Q): CB 29.484 29.484 30.685 -1.201 RESID 55 (Q): H 8.623 8.623 8.480 0.143 RESID 56 (T): HA 4.332 4.332 4.176 0.156 RESID 56 (T): CA 61.688 61.688 63.378 -1.690 RESID 56 (T): CB 69.969 69.969 69.301 0.668 RESID 57 (A): N 127.534 127.534 126.158 1.376 RESID 57 (A): HA 4.653 4.653 4.168 0.485 RESID 57 (A): CA 50.572 50.572 51.840 -1.268 RESID 57 (A): CB 18.397 18.397 17.853 0.544 RESID 57 (A): H 8.277 8.277 8.374 -0.097 RESID 58 (P): HA 4.484 4.484 4.515 -0.031 RESID 58 (P): CA 62.410 62.410 62.374 0.036 RESID 58 (P): CB 32.030 32.030 32.411 -0.381 RESID 59 (V): N 120.618 120.618 118.499 2.119 RESID 59 (V): HA 4.067 4.067 4.276 -0.209 RESID 59 (V): CA 62.396 62.396 61.358 1.038 RESID 59 (V): CB 32.832 32.832 33.566 -0.734 RESID 59 (V): H 8.219 8.219 8.145 0.074 RESID 60 (A): N 127.858 127.858 129.396 -1.538 RESID 60 (A): HA 4.322 4.322 4.310 0.012 RESID 60 (A): CA 52.641 52.641 52.367 0.274 RESID 60 (A): CB 19.368 19.368 18.104 1.264 RESID 60 (A): H 8.399 8.399 8.569 -0.170 RESID 61 (E): N 120.215 120.215 121.172 -0.957 RESID 61 (E): HA 4.305 4.305 4.483 -0.178 RESID 61 (E): CA 56.778 56.778 55.884 0.894 RESID 61 (E): CB 30.357 30.357 32.379 -2.022 RESID 61 (E): H 8.405 8.405 8.287 0.118 RESID 62 (T): N 115.392 115.392 114.700 0.692 RESID 62 (T): HA 4.327 4.327 4.359 -0.032 RESID 62 (T): CA 61.984 61.984 61.950 0.034 RESID 62 (T): CB 69.856 69.856 68.899 0.957 RESID 62 (T): H 8.166 8.166 8.330 -0.164 RESID 63 (V): N 122.511 122.511 123.942 -1.431 RESID 63 (V): HA 4.047 4.047 4.207 -0.160 RESID 63 (V): CA 62.272 62.272 61.195 1.077 RESID 63 (V): CB 32.853 32.853 29.861 2.992 RESID 63 (V): H 8.099 8.099 8.079 0.020 RESID 64 (N): N 122.642 122.642 125.202 -2.560 RESID 64 (N): HA 4.623 4.623 4.794 -0.171 RESID 64 (N): CA 52.901 52.901 53.123 -0.222 RESID 64 (N): CB 38.541 38.541 40.504 -1.963 RESID 64 (N): H 8.471 8.471 7.892 0.579 RESID 65 (L): N 123.365 123.365 119.318 4.047 RESID 65 (L): HA 4.164 4.164 4.458 -0.294 RESID 65 (L): CA 56.164 56.164 54.760 1.404 RESID 65 (L): CB 41.989 41.989 42.787 -0.798 RESID 65 (L): H 8.226 8.226 8.217 0.009 RESID 66 (W): N 119.270 119.270 123.945 -4.675 RESID 66 (W): HA 4.644 4.644 4.816 -0.172 RESID 66 (W): CA 57.818 57.818 56.515 1.303 RESID 66 (W): CB 29.145 29.145 30.234 -1.089 RESID 66 (W): H 7.886 7.886 7.780 0.106 RESID 67 (E): N 121.087 121.087 119.624 1.463 RESID 67 (E): HA 4.224 4.224 4.394 -0.170 RESID 67 (E): CA 56.983 56.983 56.495 0.488 RESID 67 (E): CB 30.211 30.211 30.586 -0.375 RESID 67 (E): H 7.982 7.982 8.620 -0.638 RESID 68 (V): N 119.603 119.603 120.501 -0.898 RESID 68 (V): HA 3.987 3.987 3.834 0.153 RESID 68 (V): CA 62.829 62.829 62.971 -0.142 RESID 68 (V): CB 32.734 32.734 30.779 1.955 RESID 68 (V): H 7.836 7.836 7.968 -0.132 RESID 69 (E): N 122.754 122.754 122.885 -0.131 RESID 69 (E): HA 4.183 4.183 4.627 -0.444 RESID 69 (E): CA 56.886 56.886 56.056 0.830 RESID 69 (E): CB 30.236 30.236 29.894 0.342 RESID 69 (E): H 8.287 8.287 8.259 0.028 RESID 70 (H): N 119.727 119.727 123.850 -4.123 RESID 70 (H): H 8.145 8.145 8.605 -0.460 N HA C CA CB H RESID 3 (T): 3.517 0.164 ----- -1.363 0.285 0.365 RESID 4 (F): -2.296 0.519 ----- -0.687 2.071 -0.317 RESID 5 (A): -1.488 -0.573 ----- 1.615 0.817 0.182 RESID 6 (L): 1.851 -0.241 ----- 0.824 -1.486 1.642 RESID 7 (Q): -1.449 0.147 ----- -0.346 -0.590 -0.047 RESID 8 (G): 4.125 ----- ----- -0.085 ----- 0.892 RESID 9 (D): 3.461 -0.349 ----- 1.912 -0.109 -0.316 RESID 10 (T): -6.407 0.663 ----- -2.801 2.618 -0.527 RESID 11 (L): 2.918 0.222 ----- -0.363 0.186 1.143 RESID 12 (D): -0.531 -0.253 ----- 0.679 0.253 0.472 RESID 13 (A): 0.141 -0.260 ----- 0.861 -1.134 0.274 RESID 14 (I): 0.055 -0.034 ----- 0.394 0.859 -0.616 RESID 15 (C): 0.603 0.047 ----- 1.186 0.221 -0.154 RESID 16 (V): 2.811 -0.742 ----- 1.850 -0.029 0.205 RESID 17 (R): 0.491 -0.301 ----- 1.465 -0.014 0.020 RESID 18 (Y): -2.137 -0.084 ----- 1.233 0.853 -0.412 RESID 19 (Y): -1.359 0.119 ----- -1.183 0.666 1.123 RESID 20 (G): 2.314 ----- ----- 0.553 ----- -0.664 RESID 21 (R): -2.401 0.089 ----- 0.009 -0.042 -0.226 RESID 22 (T): -1.910 -0.105 ----- 0.304 -0.715 -0.125 RESID 23 (E): 4.730 0.120 ----- 1.696 0.646 0.334 RESID 24 (G): 2.572 ----- ----- -0.060 ----- 0.490 RESID 25 (V): -0.720 0.070 ----- -0.935 1.143 0.314 RESID 26 (V): 2.401 0.130 ----- 1.190 0.817 0.144 RESID 27 (E): -0.032 0.002 ----- 1.029 -0.748 0.283 RESID 28 (T): 1.770 -0.023 ----- -0.257 -0.119 -0.102 RESID 29 (V): 2.084 -0.224 ----- 1.481 0.349 0.482 RESID 30 (L): 2.019 -0.125 ----- 2.048 0.676 1.309 RESID 31 (A): -0.119 0.019 ----- -0.013 -0.645 -0.017 RESID 32 (A): -1.503 0.199 ----- -0.945 -0.518 -0.394 RESID 33 (N): -0.572 0.022 ----- 0.071 2.531 -0.243 RESID 34 (P): ----- -0.149 ----- 0.668 -0.575 ----- RESID 35 (G): -0.919 ----- ----- 0.617 ----- 0.492 RESID 36 (L): -1.617 0.078 ----- 0.691 0.783 0.372 RESID 37 (A): 1.761 0.019 ----- 0.465 0.695 -0.120 RESID 38 (E): -2.379 0.105 ----- -0.397 0.029 0.431 RESID 39 (L): 0.045 0.348 ----- -1.045 0.113 0.384 RESID 40 (G): 0.021 ----- ----- -0.845 ----- -0.035 RESID 41 (A): -3.532 -0.102 ----- 2.098 -0.054 -0.035 RESID 42 (V): -1.483 0.273 ----- -1.917 -0.196 -0.214 RESID 43 (L): 1.395 -0.161 ----- 0.413 0.572 0.413 RESID 44 (P): ----- -0.075 ----- -0.337 0.020 ----- RESID 45 (H): 5.607 -0.471 ----- 1.095 2.119 0.209 RESID 46 (G): 2.469 ----- ----- 0.351 ----- 0.448 RESID 47 (T): -3.395 -0.578 ----- 2.985 1.270 -0.164 RESID 48 (A): 0.547 -0.200 ----- 0.186 -0.352 0.100 RESID 49 (V): 1.630 -0.276 ----- 1.042 -0.593 0.202 RESID 50 (E): 3.427 0.001 ----- -0.306 -1.126 1.350 RESID 51 (L): -1.907 0.124 ----- -1.103 -0.841 0.482 RESID 52 (P): ----- 0.055 ----- -0.720 0.214 ----- RESID 53 (D): 0.886 0.219 ----- -0.248 0.048 0.082 RESID 54 (V): 3.973 -0.125 ----- 0.717 -0.938 0.257 RESID 55 (Q): -0.670 -0.174 ----- 1.240 -1.201 0.143 RESID 56 (T): ----- 0.156 ----- -1.690 0.668 ----- RESID 57 (A): 1.376 0.485 ----- -1.268 0.544 -0.097 RESID 58 (P): ----- -0.031 ----- 0.036 -0.381 ----- RESID 59 (V): 2.119 -0.209 ----- 1.038 -0.734 0.074 RESID 60 (A): -1.538 0.012 ----- 0.274 1.264 -0.170 RESID 61 (E): -0.957 -0.178 ----- 0.894 -2.022 0.118 RESID 62 (T): 0.692 -0.032 ----- 0.034 0.957 -0.164 RESID 63 (V): -1.431 -0.160 ----- 1.077 2.992 0.020 RESID 64 (N): -2.560 -0.171 ----- -0.222 -1.963 0.579 RESID 65 (L): 4.047 -0.294 ----- 1.404 -0.798 0.009 RESID 66 (W): -4.675 -0.172 ----- 1.303 -1.089 0.106 RESID 67 (E): 1.463 -0.170 ----- 0.488 -0.375 -0.638 RESID 68 (V): -0.898 0.153 ----- -0.142 1.955 -0.132 RESID 69 (E): -0.131 -0.444 ----- 0.830 0.342 0.028 RESID 70 (H): -4.123 ----- ----- ----- ----- -0.460 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 64 Average Difference: -0.218 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 62 Average Difference: 0.058 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 68 Average Difference: -0.318 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 62 Average Difference: -0.133 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.155 +/- 0.470 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 125.629 -0.527 RESID 2 (K): HA 4.790 4.790 5.473 -0.683 RESID 2 (K): CA 55.349 55.349 54.604 0.745 RESID 2 (K): CB 34.348 34.348 36.062 -1.714 RESID 2 (K): H 8.576 8.576 8.341 0.235 RESID 3 (T): N 118.344 118.344 115.413 2.931 RESID 3 (T): HA 4.431 4.431 4.304 0.127 RESID 3 (T): CA 58.999 58.999 59.852 -0.853 RESID 3 (T): CB 70.310 70.310 69.950 0.360 RESID 3 (T): H 8.411 8.411 8.120 0.291 RESID 4 (F): N 119.203 119.203 122.859 -3.656 RESID 4 (F): HA 5.265 5.265 4.736 0.529 RESID 4 (F): CA 55.599 55.599 56.128 -0.529 RESID 4 (F): CB 41.521 41.521 38.409 3.112 RESID 4 (F): H 7.738 7.738 8.156 -0.418 RESID 5 (A): N 125.356 125.356 128.784 -3.428 RESID 5 (A): HA 4.324 4.324 4.582 -0.258 RESID 5 (A): CA 52.714 52.714 51.791 0.923 RESID 5 (A): CB 19.937 19.937 19.123 0.814 RESID 5 (A): H 9.071 9.071 9.065 0.006 RESID 6 (L): N 126.309 126.309 124.516 1.793 RESID 6 (L): HA 4.508 4.508 4.723 -0.215 RESID 6 (L): CA 53.397 53.397 52.300 1.097 RESID 6 (L): CB 42.307 42.307 44.694 -2.387 RESID 6 (L): H 9.657 9.657 8.112 1.545 RESID 7 (Q): N 119.930 119.930 120.036 -0.106 RESID 7 (Q): HA 4.177 4.177 4.063 0.114 RESID 7 (Q): CA 57.510 57.510 57.243 0.267 RESID 7 (Q): CB 27.938 27.938 28.313 -0.375 RESID 7 (Q): H 8.647 8.647 8.691 -0.044 RESID 8 (G): N 117.081 117.081 112.494 4.587 RESID 8 (G): CA 45.345 45.345 45.415 -0.070 RESID 8 (G): H 9.812 9.812 8.958 0.854 RESID 9 (D): N 121.569 121.569 119.446 2.123 RESID 9 (D): HA 4.659 4.659 5.024 -0.365 RESID 9 (D): CA 55.639 55.639 53.673 1.966 RESID 9 (D): CB 42.127 42.127 42.116 0.011 RESID 9 (D): H 8.085 8.085 8.485 -0.400 RESID 10 (T): N 106.071 106.071 112.162 -6.091 RESID 10 (T): HA 4.984 4.984 4.346 0.638 RESID 10 (T): CA 58.309 58.309 60.855 -2.546 RESID 10 (T): CB 72.680 72.680 70.208 2.472 RESID 10 (T): H 6.920 6.920 7.384 -0.464 RESID 11 (L): N 122.591 122.591 120.408 2.183 RESID 11 (L): HA 4.131 4.131 3.949 0.182 RESID 11 (L): CA 58.327 58.327 58.361 -0.035 RESID 11 (L): CB 41.422 41.422 41.331 0.091 RESID 11 (L): H 9.621 9.621 8.568 1.053 RESID 12 (D): N 118.388 118.388 118.642 -0.254 RESID 12 (D): HA 4.141 4.141 4.332 -0.191 RESID 12 (D): CA 57.809 57.809 57.069 0.740 RESID 12 (D): CB 40.466 40.466 40.844 -0.378 RESID 12 (D): H 8.561 8.561 8.043 0.518 RESID 13 (A): N 121.142 121.142 120.261 0.881 RESID 13 (A): HA 4.021 4.021 4.291 -0.270 RESID 13 (A): CA 55.237 55.237 54.080 1.157 RESID 13 (A): CB 18.509 18.509 19.455 -0.946 RESID 13 (A): H 7.870 7.870 7.583 0.287 RESID 14 (I): N 119.983 119.983 119.566 0.417 RESID 14 (I): HA 3.620 3.620 3.638 -0.018 RESID 14 (I): CA 66.066 66.066 65.973 0.093 RESID 14 (I): CB 38.623 38.623 37.906 0.717 RESID 14 (I): H 8.043 8.043 8.532 -0.489 RESID 15 (C): N 117.727 117.727 116.836 0.891 RESID 15 (C): HA 4.477 4.477 4.358 0.119 RESID 15 (C): CA 65.421 65.421 64.567 0.854 RESID 15 (C): CB 26.368 26.368 27.169 -0.801 RESID 15 (C): H 8.477 8.477 8.586 -0.109 RESID 16 (V): N 120.808 120.808 119.641 1.167 RESID 16 (V): HA 3.318 3.318 4.001 -0.683 RESID 16 (V): CA 67.598 67.598 65.564 2.034 RESID 16 (V): CB 31.383 31.383 31.650 -0.267 RESID 16 (V): H 8.477 8.477 8.124 0.353 RESID 17 (R): N 119.589 119.589 119.517 0.072 RESID 17 (R): HA 3.936 3.936 4.207 -0.271 RESID 17 (R): CA 60.184 60.184 58.661 1.523 RESID 17 (R): CB 30.681 30.681 30.133 0.548 RESID 17 (R): H 7.963 7.963 8.203 -0.240 RESID 18 (Y): N 113.897 113.897 118.117 -4.220 RESID 18 (Y): HA 4.381 4.381 4.376 0.005 RESID 18 (Y): CA 61.111 61.111 60.033 1.078 RESID 18 (Y): CB 40.011 40.011 39.653 0.358 RESID 18 (Y): H 7.833 7.833 8.200 -0.367 RESID 19 (Y): N 115.270 115.270 115.874 -0.604 RESID 19 (Y): HA 4.745 4.745 4.655 0.090 RESID 19 (Y): CA 58.340 58.340 58.838 -0.498 RESID 19 (Y): CB 39.890 39.890 39.284 0.606 RESID 19 (Y): H 8.936 8.936 7.617 1.319 RESID 20 (G): N 108.099 108.099 106.605 1.494 RESID 20 (G): CA 45.800 45.800 44.949 0.851 RESID 20 (G): H 7.921 7.921 8.398 -0.477 RESID 21 (R): N 115.116 115.116 117.249 -2.133 RESID 21 (R): HA 4.733 4.733 4.620 0.113 RESID 21 (R): CA 54.720 54.720 54.635 0.085 RESID 21 (R): CB 31.265 31.265 31.429 -0.164 RESID 21 (R): H 7.495 7.495 7.844 -0.349 RESID 22 (T): N 106.239 106.239 108.945 -2.706 RESID 22 (T): HA 4.320 4.320 4.412 -0.092 RESID 22 (T): CA 62.284 62.284 61.989 0.295 RESID 22 (T): CB 69.292 69.292 69.708 -0.416 RESID 22 (T): H 8.162 8.162 8.338 -0.176 RESID 23 (E): N 126.964 126.964 122.328 4.636 RESID 23 (E): HA 4.165 4.165 4.146 0.019 RESID 23 (E): CA 58.752 58.752 56.455 2.297 RESID 23 (E): CB 28.980 28.980 28.883 0.097 RESID 23 (E): H 8.543 8.543 8.188 0.355 RESID 24 (G): N 115.618 115.618 113.780 1.838 RESID 24 (G): CA 46.015 46.015 45.419 0.596 RESID 24 (G): H 9.112 9.112 8.721 0.391 RESID 25 (V): N 118.084 118.084 120.344 -2.260 RESID 25 (V): HA 4.004 4.004 3.898 0.106 RESID 25 (V): CA 63.479 63.479 64.384 -0.905 RESID 25 (V): CB 33.883 33.883 32.871 1.012 RESID 25 (V): H 7.860 7.860 7.255 0.605 RESID 26 (V): N 121.094 121.094 117.679 3.415 RESID 26 (V): HA 3.757 3.757 3.629 0.128 RESID 26 (V): CA 66.861 66.861 66.308 0.553 RESID 26 (V): CB 31.890 31.890 31.446 0.444 RESID 26 (V): H 8.101 8.101 7.527 0.574 RESID 27 (E): N 119.186 119.186 119.203 -0.017 RESID 27 (E): HA 3.982 3.982 4.016 -0.034 RESID 27 (E): CA 60.660 60.660 59.421 1.239 RESID 27 (E): CB 28.456 28.456 29.140 -0.684 RESID 27 (E): H 8.910 8.910 8.757 0.153 RESID 28 (T): N 117.846 117.846 116.882 0.964 RESID 28 (T): HA 3.980 3.980 4.024 -0.044 RESID 28 (T): CA 66.119 66.119 66.410 -0.291 RESID 28 (T): CB 68.459 68.459 68.788 -0.329 RESID 28 (T): H 7.502 7.502 7.707 -0.205 RESID 29 (V): N 123.919 123.919 122.443 1.476 RESID 29 (V): HA 3.427 3.427 3.598 -0.171 RESID 29 (V): CA 67.399 67.399 66.392 1.006 RESID 29 (V): CB 31.565 31.565 31.429 0.136 RESID 29 (V): H 8.025 8.025 7.574 0.451 RESID 30 (L): N 122.820 122.820 120.268 2.552 RESID 30 (L): HA 3.975 3.975 4.007 -0.032 RESID 30 (L): CA 58.952 58.952 57.893 1.059 RESID 30 (L): CB 41.460 41.460 41.729 -0.269 RESID 30 (L): H 8.971 8.971 7.981 0.990 RESID 31 (A): N 120.021 120.021 120.126 -0.105 RESID 31 (A): HA 4.098 4.098 4.016 0.082 RESID 31 (A): CA 54.571 54.571 54.535 0.036 RESID 31 (A): CB 17.915 17.915 18.092 -0.177 RESID 31 (A): H 7.652 7.652 7.545 0.107 RESID 32 (A): N 117.285 117.285 119.611 -2.326 RESID 32 (A): HA 4.394 4.394 4.173 0.221 RESID 32 (A): CA 52.024 52.024 53.147 -1.123 RESID 32 (A): CB 19.367 19.367 19.874 -0.507 RESID 32 (A): H 7.278 7.278 7.585 -0.307 RESID 33 (N): N 116.716 116.716 116.289 0.427 RESID 33 (N): HA 5.186 5.186 5.175 0.011 RESID 33 (N): CA 51.229 51.229 51.057 0.172 RESID 33 (N): CB 42.413 42.413 41.324 1.089 RESID 33 (N): H 7.536 7.536 8.107 -0.571 RESID 34 (P): HA 4.487 4.487 4.582 -0.095 RESID 34 (P): CA 64.760 64.760 63.967 0.793 RESID 34 (P): CB 31.414 31.414 32.215 -0.801 RESID 35 (G): N 110.626 110.626 110.674 -0.048 RESID 35 (G): CA 45.640 45.640 45.057 0.583 RESID 35 (G): H 8.911 8.911 8.601 0.310 RESID 36 (L): N 121.614 121.614 123.553 -1.939 RESID 36 (L): HA 4.247 4.247 4.161 0.086 RESID 36 (L): CA 56.724 56.724 57.531 -0.807 RESID 36 (L): CB 41.981 41.981 40.948 1.033 RESID 36 (L): H 7.974 7.974 7.610 0.364 RESID 37 (A): N 120.690 120.690 120.183 0.507 RESID 37 (A): HA 4.143 4.143 4.039 0.104 RESID 37 (A): CA 54.442 54.442 54.666 -0.224 RESID 37 (A): CB 18.998 18.998 18.269 0.729 RESID 37 (A): H 8.215 8.215 8.396 -0.181 RESID 38 (E): N 115.505 115.505 116.978 -1.473 RESID 38 (E): HA 4.291 4.291 4.199 0.092 RESID 38 (E): CA 56.988 56.988 57.326 -0.338 RESID 38 (E): CB 29.839 29.839 29.620 0.219 RESID 38 (E): H 7.982 7.982 7.608 0.374 RESID 39 (L): N 119.888 119.888 119.876 0.012 RESID 39 (L): HA 4.269 4.269 4.033 0.236 RESID 39 (L): CA 55.940 55.940 57.185 -1.245 RESID 39 (L): CB 42.308 42.308 41.708 0.600 RESID 39 (L): H 7.760 7.760 7.769 -0.009 RESID 40 (G): N 105.788 105.788 105.960 -0.172 RESID 40 (G): CA 44.450 44.450 45.298 -0.848 RESID 40 (G): H 7.863 7.863 8.208 -0.345 RESID 41 (A): N 120.963 120.963 124.624 -3.661 RESID 41 (A): HA 4.181 4.181 4.298 -0.117 RESID 41 (A): CA 54.089 54.089 51.812 2.277 RESID 41 (A): CB 19.421 19.421 19.536 -0.115 RESID 41 (A): H 7.956 7.956 8.034 -0.078 RESID 42 (V): N 116.969 116.969 120.137 -3.168 RESID 42 (V): HA 4.206 4.206 3.949 0.257 RESID 42 (V): CA 61.658 61.658 62.442 -0.784 RESID 42 (V): CB 32.330 32.330 32.543 -0.213 RESID 42 (V): H 7.848 7.848 8.061 -0.213 RESID 43 (L): N 129.206 129.206 129.158 0.048 RESID 43 (L): HA 4.471 4.471 4.288 0.183 RESID 43 (L): CA 52.410 52.410 54.641 -2.231 RESID 43 (L): CB 42.204 42.204 40.773 1.431 RESID 43 (L): H 8.764 8.764 8.415 0.349 RESID 44 (P): HA 4.430 4.430 4.511 -0.081 RESID 44 (P): CA 62.426 62.426 62.771 -0.345 RESID 44 (P): CB 31.857 31.857 32.218 -0.361 RESID 45 (H): N 126.707 126.707 119.493 7.214 RESID 45 (H): HA 4.017 4.017 4.808 -0.791 RESID 45 (H): CA 57.747 57.747 56.076 1.671 RESID 45 (H): CB 31.007 31.007 29.347 1.660 RESID 45 (H): H 8.880 8.880 8.431 0.450 RESID 46 (G): N 115.148 115.148 112.878 2.270 RESID 46 (G): CA 45.091 45.091 44.727 0.364 RESID 46 (G): H 9.143 9.143 8.903 0.240 RESID 47 (T): N 117.455 117.455 120.153 -2.698 RESID 47 (T): HA 3.919 3.919 4.443 -0.524 RESID 47 (T): CA 65.329 65.329 62.903 2.426 RESID 47 (T): CB 70.171 70.171 69.410 0.761 RESID 47 (T): H 7.680 7.680 7.605 0.075 RESID 48 (A): N 131.425 131.425 130.962 0.463 RESID 48 (A): HA 4.468 4.468 4.716 -0.248 RESID 48 (A): CA 52.054 52.054 51.512 0.542 RESID 48 (A): CB 19.536 19.536 19.824 -0.288 RESID 48 (A): H 8.777 8.777 8.741 0.036 RESID 49 (V): N 122.720 122.720 122.695 0.025 RESID 49 (V): HA 3.958 3.958 4.278 -0.320 RESID 49 (V): CA 61.422 61.422 59.993 1.429 RESID 49 (V): CB 34.974 34.974 35.038 -0.064 RESID 49 (V): H 8.564 8.564 8.378 0.186 RESID 50 (E): N 129.105 129.105 127.098 2.007 RESID 50 (E): HA 4.328 4.328 4.214 0.114 RESID 50 (E): CA 55.869 55.869 56.555 -0.686 RESID 50 (E): CB 29.777 29.777 30.050 -0.273 RESID 50 (E): H 9.632 9.632 8.673 0.959 RESID 51 (L): N 126.085 126.085 128.132 -2.047 RESID 51 (L): HA 4.944 4.944 4.772 0.172 RESID 51 (L): CA 50.984 50.984 51.767 -0.782 RESID 51 (L): CB 40.919 40.919 41.538 -0.619 RESID 51 (L): H 8.474 8.474 8.013 0.461 RESID 52 (P): HA 4.492 4.492 4.445 0.047 RESID 52 (P): CA 62.130 62.130 62.987 -0.857 RESID 52 (P): CB 32.587 32.587 32.232 0.355 RESID 53 (D): N 120.950 120.950 118.252 2.698 RESID 53 (D): HA 4.675 4.675 4.362 0.313 RESID 53 (D): CA 55.120 55.120 55.154 -0.034 RESID 53 (D): CB 40.490 40.490 39.835 0.655 RESID 53 (D): H 8.737 8.737 8.541 0.196 RESID 54 (V): N 121.459 121.459 118.112 3.347 RESID 54 (V): HA 4.197 4.197 4.383 -0.186 RESID 54 (V): CA 62.030 62.030 61.039 0.991 RESID 54 (V): CB 33.327 33.327 33.789 -0.462 RESID 54 (V): H 8.161 8.161 8.163 -0.002 RESID 55 (Q): N 124.703 124.703 121.163 3.540 RESID 55 (Q): HA 4.431 4.431 4.066 0.365 RESID 55 (Q): CA 56.109 56.109 56.983 -0.874 RESID 55 (Q): CB 29.484 29.484 27.851 1.633 RESID 55 (Q): H 8.623 8.623 8.942 -0.319 RESID 56 (T): HA 4.332 4.332 4.294 0.038 RESID 56 (T): CA 61.688 61.688 63.355 -1.667 RESID 56 (T): CB 69.969 69.969 67.524 2.445 RESID 57 (A): N 127.534 127.534 125.598 1.936 RESID 57 (A): HA 4.653 4.653 4.741 -0.088 RESID 57 (A): CA 50.572 50.572 49.817 0.755 RESID 57 (A): CB 18.397 18.397 19.881 -1.484 RESID 57 (A): H 8.277 8.277 7.855 0.422 RESID 58 (P): HA 4.484 4.484 4.607 -0.123 RESID 58 (P): CA 62.410 62.410 63.020 -0.610 RESID 58 (P): CB 32.030 32.030 31.512 0.518 RESID 59 (V): N 120.618 120.618 121.624 -1.006 RESID 59 (V): HA 4.067 4.067 4.378 -0.311 RESID 59 (V): CA 62.396 62.396 61.286 1.110 RESID 59 (V): CB 32.832 32.832 33.150 -0.318 RESID 59 (V): H 8.219 8.219 8.235 -0.016 RESID 60 (A): N 127.858 127.858 122.770 5.088 RESID 60 (A): HA 4.322 4.322 4.663 -0.341 RESID 60 (A): CA 52.641 52.641 52.037 0.604 RESID 60 (A): CB 19.368 19.368 18.953 0.415 RESID 60 (A): H 8.399 8.399 8.885 -0.486 RESID 61 (E): N 120.215 120.215 118.502 1.713 RESID 61 (E): HA 4.305 4.305 4.408 -0.103 RESID 61 (E): CA 56.778 56.778 55.374 1.404 RESID 61 (E): CB 30.357 30.357 30.566 -0.209 RESID 61 (E): H 8.405 8.405 8.186 0.219 RESID 62 (T): N 115.392 115.392 113.855 1.537 RESID 62 (T): HA 4.327 4.327 4.589 -0.262 RESID 62 (T): CA 61.984 61.984 62.166 -0.182 RESID 62 (T): CB 69.856 69.856 68.954 0.902 RESID 62 (T): H 8.166 8.166 8.372 -0.206 RESID 63 (V): N 122.511 122.511 125.493 -2.982 RESID 63 (V): HA 4.047 4.047 4.053 -0.006 RESID 63 (V): CA 62.272 62.272 62.037 0.235 RESID 63 (V): CB 32.853 32.853 33.587 -0.734 RESID 63 (V): H 8.099 8.099 7.985 0.114 RESID 64 (N): N 122.642 122.642 119.844 2.798 RESID 64 (N): HA 4.623 4.623 4.036 0.587 RESID 64 (N): CA 52.901 52.901 53.420 -0.519 RESID 64 (N): CB 38.541 38.541 36.972 1.569 RESID 64 (N): H 8.471 8.471 8.333 0.138 RESID 65 (L): N 123.365 123.365 120.091 3.274 RESID 65 (L): HA 4.164 4.164 3.988 0.176 RESID 65 (L): CA 56.164 56.164 54.995 1.169 RESID 65 (L): CB 41.989 41.989 40.746 1.243 RESID 65 (L): H 8.226 8.226 7.923 0.303 RESID 66 (W): N 119.270 119.270 126.836 -7.566 RESID 66 (W): HA 4.644 4.644 4.452 0.192 RESID 66 (W): CA 57.818 57.818 57.533 0.285 RESID 66 (W): CB 29.145 29.145 29.849 -0.703 RESID 66 (W): H 7.886 7.886 7.623 0.263 RESID 67 (E): N 121.087 121.087 121.852 -0.765 RESID 67 (E): HA 4.224 4.224 4.363 -0.139 RESID 67 (E): CA 56.983 56.983 56.321 0.662 RESID 67 (E): CB 30.211 30.211 30.482 -0.271 RESID 67 (E): H 7.982 7.982 8.787 -0.805 RESID 68 (V): N 119.603 119.603 117.954 1.649 RESID 68 (V): HA 3.987 3.987 3.842 0.145 RESID 68 (V): CA 62.829 62.829 62.879 -0.050 RESID 68 (V): CB 32.734 32.734 30.614 2.120 RESID 68 (V): H 7.836 7.836 8.233 -0.397 RESID 69 (E): N 122.754 122.754 121.648 1.106 RESID 69 (E): HA 4.183 4.183 4.500 -0.317 RESID 69 (E): CA 56.886 56.886 55.878 1.008 RESID 69 (E): CB 30.236 30.236 29.319 0.917 RESID 69 (E): H 8.287 8.287 8.276 0.011 RESID 70 (H): N 119.727 119.727 121.959 -2.232 RESID 70 (H): H 8.145 8.145 8.936 -0.791 N HA C CA CB H RESID 3 (T): 2.931 0.127 ----- -0.853 0.360 0.291 RESID 4 (F): -3.656 0.529 ----- -0.529 3.112 -0.418 RESID 5 (A): -3.428 -0.258 ----- 0.923 0.814 0.006 RESID 6 (L): 1.793 -0.215 ----- 1.097 -2.387 1.545 RESID 7 (Q): -0.106 0.114 ----- 0.267 -0.375 -0.044 RESID 8 (G): 4.587 ----- ----- -0.070 ----- 0.854 RESID 9 (D): 2.123 -0.365 ----- 1.966 0.011 -0.400 RESID 10 (T): -6.091 0.638 ----- -2.546 2.472 -0.464 RESID 11 (L): 2.183 0.182 ----- -0.035 0.091 1.053 RESID 12 (D): -0.254 -0.191 ----- 0.740 -0.378 0.518 RESID 13 (A): 0.881 -0.270 ----- 1.157 -0.946 0.287 RESID 14 (I): 0.417 -0.018 ----- 0.093 0.717 -0.489 RESID 15 (C): 0.891 0.119 ----- 0.854 -0.801 -0.109 RESID 16 (V): 1.167 -0.683 ----- 2.034 -0.267 0.353 RESID 17 (R): 0.072 -0.271 ----- 1.523 0.548 -0.240 RESID 18 (Y): -4.220 0.005 ----- 1.078 0.358 -0.367 RESID 19 (Y): -0.604 0.090 ----- -0.498 0.606 1.319 RESID 20 (G): 1.494 ----- ----- 0.851 ----- -0.477 RESID 21 (R): -2.133 0.113 ----- 0.085 -0.164 -0.349 RESID 22 (T): -2.706 -0.092 ----- 0.295 -0.416 -0.176 RESID 23 (E): 4.636 0.019 ----- 2.297 0.097 0.355 RESID 24 (G): 1.838 ----- ----- 0.596 ----- 0.391 RESID 25 (V): -2.260 0.106 ----- -0.905 1.012 0.605 RESID 26 (V): 3.415 0.128 ----- 0.553 0.444 0.574 RESID 27 (E): -0.017 -0.034 ----- 1.239 -0.684 0.153 RESID 28 (T): 0.964 -0.044 ----- -0.291 -0.329 -0.205 RESID 29 (V): 1.476 -0.171 ----- 1.006 0.136 0.451 RESID 30 (L): 2.552 -0.032 ----- 1.059 -0.269 0.990 RESID 31 (A): -0.105 0.082 ----- 0.036 -0.177 0.107 RESID 32 (A): -2.326 0.221 ----- -1.123 -0.507 -0.307 RESID 33 (N): 0.427 0.011 ----- 0.172 1.089 -0.571 RESID 34 (P): ----- -0.095 ----- 0.793 -0.801 ----- RESID 35 (G): -0.048 ----- ----- 0.583 ----- 0.310 RESID 36 (L): -1.939 0.086 ----- -0.807 1.033 0.364 RESID 37 (A): 0.507 0.104 ----- -0.224 0.729 -0.181 RESID 38 (E): -1.473 0.092 ----- -0.338 0.219 0.374 RESID 39 (L): 0.012 0.236 ----- -1.245 0.600 -0.009 RESID 40 (G): -0.172 ----- ----- -0.848 ----- -0.345 RESID 41 (A): -3.661 -0.117 ----- 2.277 -0.115 -0.078 RESID 42 (V): -3.168 0.257 ----- -0.784 -0.213 -0.213 RESID 43 (L): 0.048 0.183 ----- -2.231 1.431 0.349 RESID 44 (P): ----- -0.081 ----- -0.345 -0.361 ----- RESID 45 (H): 7.214 -0.791 ----- 1.671 1.660 0.450 RESID 46 (G): 2.270 ----- ----- 0.364 ----- 0.240 RESID 47 (T): -2.698 -0.524 ----- 2.426 0.761 0.075 RESID 48 (A): 0.463 -0.248 ----- 0.542 -0.288 0.036 RESID 49 (V): 0.025 -0.320 ----- 1.429 -0.064 0.186 RESID 50 (E): 2.007 0.114 ----- -0.686 -0.273 0.959 RESID 51 (L): -2.047 0.172 ----- -0.782 -0.619 0.461 RESID 52 (P): ----- 0.047 ----- -0.857 0.355 ----- RESID 53 (D): 2.698 0.313 ----- -0.034 0.655 0.196 RESID 54 (V): 3.347 -0.186 ----- 0.991 -0.462 -0.002 RESID 55 (Q): 3.540 0.365 ----- -0.874 1.633 -0.319 RESID 56 (T): ----- 0.038 ----- -1.667 2.445 ----- RESID 57 (A): 1.936 -0.088 ----- 0.755 -1.484 0.422 RESID 58 (P): ----- -0.123 ----- -0.610 0.518 ----- RESID 59 (V): -1.006 -0.311 ----- 1.110 -0.318 -0.016 RESID 60 (A): 5.088 -0.341 ----- 0.604 0.415 -0.486 RESID 61 (E): 1.713 -0.103 ----- 1.404 -0.209 0.219 RESID 62 (T): 1.537 -0.262 ----- -0.182 0.902 -0.206 RESID 63 (V): -2.982 -0.006 ----- 0.235 -0.734 0.114 RESID 64 (N): 2.798 0.587 ----- -0.519 1.569 0.138 RESID 65 (L): 3.274 0.176 ----- 1.169 1.243 0.303 RESID 66 (W): -7.566 0.192 ----- 0.285 -0.703 0.263 RESID 67 (E): -0.765 -0.139 ----- 0.662 -0.271 -0.805 RESID 68 (V): 1.649 0.145 ----- -0.050 2.120 -0.397 RESID 69 (E): 1.106 -0.317 ----- 1.008 0.917 0.011 RESID 70 (H): -2.232 ----- ----- ----- ----- -0.791 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 64 Average Difference: -0.264 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 62 Average Difference: 0.029 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 68 Average Difference: -0.280 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 62 Average Difference: -0.238 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 64 Average Difference: -0.111 +/- 0.475 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 118.927 6.175 RESID 2 (K): HA 4.790 4.790 4.968 -0.178 RESID 2 (K): CA 55.349 55.349 55.459 -0.110 RESID 2 (K): CB 34.348 34.348 33.959 0.389 RESID 2 (K): H 8.576 8.576 7.725 0.851 RESID 3 (T): N 118.344 118.344 115.071 3.273 RESID 3 (T): HA 4.431 4.431 4.268 0.163 RESID 3 (T): CA 58.999 58.999 60.111 -1.112 RESID 3 (T): CB 70.310 70.310 70.356 -0.046 RESID 3 (T): H 8.411 8.411 8.248 0.163 RESID 4 (F): N 119.203 119.203 123.049 -3.846 RESID 4 (F): HA 5.265 5.265 5.019 0.246 RESID 4 (F): CA 55.599 55.599 55.440 0.159 RESID 4 (F): CB 41.521 41.521 38.567 2.954 RESID 4 (F): H 7.738 7.738 8.054 -0.316 RESID 5 (A): N 125.356 125.356 127.992 -2.636 RESID 5 (A): HA 4.324 4.324 4.621 -0.297 RESID 5 (A): CA 52.714 52.714 51.617 1.097 RESID 5 (A): CB 19.937 19.937 20.201 -0.264 RESID 5 (A): H 9.071 9.071 8.962 0.109 RESID 6 (L): N 126.309 126.309 123.913 2.396 RESID 6 (L): HA 4.508 4.508 4.748 -0.240 RESID 6 (L): CA 53.397 53.397 52.369 1.028 RESID 6 (L): CB 42.307 42.307 44.373 -2.066 RESID 6 (L): H 9.657 9.657 8.208 1.449 RESID 7 (Q): N 119.930 119.930 121.445 -1.515 RESID 7 (Q): HA 4.177 4.177 4.093 0.084 RESID 7 (Q): CA 57.510 57.510 57.896 -0.386 RESID 7 (Q): CB 27.938 27.938 28.861 -0.923 RESID 7 (Q): H 8.647 8.647 8.795 -0.148 RESID 8 (G): N 117.081 117.081 114.274 2.807 RESID 8 (G): CA 45.345 45.345 45.788 -0.443 RESID 8 (G): H 9.812 9.812 9.039 0.773 RESID 9 (D): N 121.569 121.569 119.202 2.367 RESID 9 (D): HA 4.659 4.659 5.009 -0.350 RESID 9 (D): CA 55.639 55.639 53.297 2.342 RESID 9 (D): CB 42.127 42.127 41.654 0.473 RESID 9 (D): H 8.085 8.085 8.359 -0.274 RESID 10 (T): N 106.071 106.071 109.921 -3.850 RESID 10 (T): HA 4.984 4.984 4.308 0.676 RESID 10 (T): CA 58.309 58.309 61.139 -2.830 RESID 10 (T): CB 72.680 72.680 70.424 2.256 RESID 10 (T): H 6.920 6.920 7.515 -0.595 RESID 11 (L): N 122.591 122.591 120.737 1.854 RESID 11 (L): HA 4.131 4.131 4.011 0.120 RESID 11 (L): CA 58.327 58.327 58.359 -0.032 RESID 11 (L): CB 41.422 41.422 41.646 -0.224 RESID 11 (L): H 9.621 9.621 8.699 0.922 RESID 12 (D): N 118.388 118.388 119.723 -1.335 RESID 12 (D): HA 4.141 4.141 4.379 -0.238 RESID 12 (D): CA 57.809 57.809 57.156 0.653 RESID 12 (D): CB 40.466 40.466 40.733 -0.267 RESID 12 (D): H 8.561 8.561 7.917 0.644 RESID 13 (A): N 121.142 121.142 120.943 0.199 RESID 13 (A): HA 4.021 4.021 4.331 -0.310 RESID 13 (A): CA 55.237 55.237 54.263 0.974 RESID 13 (A): CB 18.509 18.509 19.516 -1.007 RESID 13 (A): H 7.870 7.870 7.630 0.240 RESID 14 (I): N 119.983 119.983 119.896 0.087 RESID 14 (I): HA 3.620 3.620 3.681 -0.061 RESID 14 (I): CA 66.066 66.066 65.823 0.243 RESID 14 (I): CB 38.623 38.623 37.804 0.819 RESID 14 (I): H 8.043 8.043 8.734 -0.691 RESID 15 (C): N 117.727 117.727 116.449 1.278 RESID 15 (C): HA 4.477 4.477 4.404 0.073 RESID 15 (C): CA 65.421 65.421 63.624 1.797 RESID 15 (C): CB 26.368 26.368 25.971 0.397 RESID 15 (C): H 8.477 8.477 8.256 0.221 RESID 16 (V): N 120.808 120.808 120.129 0.679 RESID 16 (V): HA 3.318 3.318 3.885 -0.567 RESID 16 (V): CA 67.598 67.598 66.153 1.445 RESID 16 (V): CB 31.383 31.383 32.059 -0.676 RESID 16 (V): H 8.477 8.477 7.890 0.587 RESID 17 (R): N 119.589 119.589 119.032 0.557 RESID 17 (R): HA 3.936 3.936 4.044 -0.108 RESID 17 (R): CA 60.184 60.184 58.518 1.666 RESID 17 (R): CB 30.681 30.681 29.621 1.060 RESID 17 (R): H 7.963 7.963 8.411 -0.448 RESID 18 (Y): N 113.897 113.897 116.222 -2.325 RESID 18 (Y): HA 4.381 4.381 4.300 0.081 RESID 18 (Y): CA 61.111 61.111 60.374 0.737 RESID 18 (Y): CB 40.011 40.011 39.774 0.237 RESID 18 (Y): H 7.833 7.833 7.961 -0.128 RESID 19 (Y): N 115.270 115.270 113.346 1.924 RESID 19 (Y): HA 4.745 4.745 4.605 0.140 RESID 19 (Y): CA 58.340 58.340 58.309 0.031 RESID 19 (Y): CB 39.890 39.890 39.976 -0.086 RESID 19 (Y): H 8.936 8.936 7.721 1.215 RESID 20 (G): N 108.099 108.099 105.951 2.148 RESID 20 (G): CA 45.800 45.800 45.151 0.649 RESID 20 (G): H 7.921 7.921 8.292 -0.371 RESID 21 (R): N 115.116 115.116 117.397 -2.281 RESID 21 (R): HA 4.733 4.733 4.657 0.076 RESID 21 (R): CA 54.720 54.720 54.542 0.178 RESID 21 (R): CB 31.265 31.265 31.519 -0.254 RESID 21 (R): H 7.495 7.495 7.814 -0.319 RESID 22 (T): N 106.239 106.239 108.830 -2.591 RESID 22 (T): HA 4.320 4.320 4.472 -0.152 RESID 22 (T): CA 62.284 62.284 62.530 -0.246 RESID 22 (T): CB 69.292 69.292 69.569 -0.277 RESID 22 (T): H 8.162 8.162 8.355 -0.193 RESID 23 (E): N 126.964 126.964 122.581 4.383 RESID 23 (E): HA 4.165 4.165 4.183 -0.018 RESID 23 (E): CA 58.752 58.752 56.691 2.061 RESID 23 (E): CB 28.980 28.980 28.783 0.197 RESID 23 (E): H 8.543 8.543 8.086 0.457 RESID 24 (G): N 115.618 115.618 114.938 0.680 RESID 24 (G): CA 46.015 46.015 45.643 0.372 RESID 24 (G): H 9.112 9.112 8.469 0.643 RESID 25 (V): N 118.084 118.084 120.060 -1.976 RESID 25 (V): HA 4.004 4.004 4.180 -0.176 RESID 25 (V): CA 63.479 63.479 62.416 1.063 RESID 25 (V): CB 33.883 33.883 32.397 1.486 RESID 25 (V): H 7.860 7.860 7.377 0.483 RESID 26 (V): N 121.094 121.094 118.263 2.831 RESID 26 (V): HA 3.757 3.757 3.711 0.046 RESID 26 (V): CA 66.861 66.861 65.917 0.944 RESID 26 (V): CB 31.890 31.890 30.875 1.015 RESID 26 (V): H 8.101 8.101 7.856 0.245 RESID 27 (E): N 119.186 119.186 119.311 -0.125 RESID 27 (E): HA 3.982 3.982 4.068 -0.086 RESID 27 (E): CA 60.660 60.660 59.504 1.157 RESID 27 (E): CB 28.456 28.456 29.092 -0.636 RESID 27 (E): H 8.910 8.910 8.813 0.097 RESID 28 (T): N 117.846 117.846 116.958 0.888 RESID 28 (T): HA 3.980 3.980 4.004 -0.024 RESID 28 (T): CA 66.119 66.119 66.328 -0.209 RESID 28 (T): CB 68.459 68.459 68.282 0.177 RESID 28 (T): H 7.502 7.502 7.703 -0.201 RESID 29 (V): N 123.919 123.919 121.549 2.370 RESID 29 (V): HA 3.427 3.427 3.617 -0.190 RESID 29 (V): CA 67.399 67.399 66.488 0.911 RESID 29 (V): CB 31.565 31.565 31.036 0.529 RESID 29 (V): H 8.025 8.025 7.429 0.596 RESID 30 (L): N 122.820 122.820 120.906 1.914 RESID 30 (L): HA 3.975 3.975 3.967 0.008 RESID 30 (L): CA 58.952 58.952 57.941 1.011 RESID 30 (L): CB 41.460 41.460 41.667 -0.207 RESID 30 (L): H 8.971 8.971 7.765 1.206 RESID 31 (A): N 120.021 120.021 120.089 -0.068 RESID 31 (A): HA 4.098 4.098 3.946 0.152 RESID 31 (A): CA 54.571 54.571 54.694 -0.123 RESID 31 (A): CB 17.915 17.915 18.451 -0.536 RESID 31 (A): H 7.652 7.652 7.644 0.008 RESID 32 (A): N 117.285 117.285 120.006 -2.721 RESID 32 (A): HA 4.394 4.394 4.147 0.247 RESID 32 (A): CA 52.024 52.024 53.355 -1.331 RESID 32 (A): CB 19.367 19.367 19.788 -0.421 RESID 32 (A): H 7.278 7.278 7.651 -0.373 RESID 33 (N): N 116.716 116.716 116.686 0.030 RESID 33 (N): HA 5.186 5.186 5.128 0.058 RESID 33 (N): CA 51.229 51.229 50.821 0.408 RESID 33 (N): CB 42.413 42.413 40.093 2.320 RESID 33 (N): H 7.536 7.536 8.122 -0.586 RESID 34 (P): HA 4.487 4.487 4.588 -0.101 RESID 34 (P): CA 64.760 64.760 64.182 0.578 RESID 34 (P): CB 31.414 31.414 31.873 -0.459 RESID 35 (G): N 110.626 110.626 112.022 -1.396 RESID 35 (G): CA 45.640 45.640 45.069 0.571 RESID 35 (G): H 8.911 8.911 8.494 0.417 RESID 36 (L): N 121.614 121.614 123.782 -2.168 RESID 36 (L): HA 4.247 4.247 4.131 0.116 RESID 36 (L): CA 56.724 56.724 56.781 -0.057 RESID 36 (L): CB 41.981 41.981 40.957 1.024 RESID 36 (L): H 7.974 7.974 7.595 0.379 RESID 37 (A): N 120.690 120.690 119.981 0.709 RESID 37 (A): HA 4.143 4.143 4.022 0.121 RESID 37 (A): CA 54.442 54.442 54.587 -0.145 RESID 37 (A): CB 18.998 18.998 18.280 0.717 RESID 37 (A): H 8.215 8.215 8.645 -0.430 RESID 38 (E): N 115.505 115.505 117.948 -2.443 RESID 38 (E): HA 4.291 4.291 4.104 0.187 RESID 38 (E): CA 56.988 56.988 58.010 -1.022 RESID 38 (E): CB 29.839 29.839 29.167 0.672 RESID 38 (E): H 7.982 7.982 7.581 0.401 RESID 39 (L): N 119.888 119.888 119.336 0.552 RESID 39 (L): HA 4.269 4.269 4.061 0.208 RESID 39 (L): CA 55.940 55.940 56.902 -0.962 RESID 39 (L): CB 42.308 42.308 42.258 0.050 RESID 39 (L): H 7.760 7.760 7.757 0.003 RESID 40 (G): N 105.788 105.788 104.414 1.374 RESID 40 (G): CA 44.450 44.450 44.385 0.065 RESID 40 (G): H 7.863 7.863 7.457 0.406 RESID 41 (A): N 120.963 120.963 122.292 -1.329 RESID 41 (A): HA 4.181 4.181 4.332 -0.151 RESID 41 (A): CA 54.089 54.089 53.375 0.714 RESID 41 (A): CB 19.421 19.421 18.974 0.447 RESID 41 (A): H 7.956 7.956 8.276 -0.320 RESID 42 (V): N 116.969 116.969 120.598 -3.629 RESID 42 (V): HA 4.206 4.206 4.143 0.063 RESID 42 (V): CA 61.658 61.658 61.159 0.499 RESID 42 (V): CB 32.330 32.330 32.973 -0.643 RESID 42 (V): H 7.848 7.848 7.822 0.026 RESID 43 (L): N 129.206 129.206 128.391 0.815 RESID 43 (L): HA 4.471 4.471 4.551 -0.080 RESID 43 (L): CA 52.410 52.410 52.697 -0.287 RESID 43 (L): CB 42.204 42.204 41.403 0.801 RESID 43 (L): H 8.764 8.764 8.244 0.520 RESID 44 (P): HA 4.430 4.430 4.339 0.091 RESID 44 (P): CA 62.426 62.426 62.301 0.125 RESID 44 (P): CB 31.857 31.857 32.214 -0.357 RESID 45 (H): N 126.707 126.707 118.296 8.411 RESID 45 (H): HA 4.017 4.017 4.328 -0.311 RESID 45 (H): CA 57.747 57.747 56.410 1.337 RESID 45 (H): CB 31.007 31.007 27.638 3.369 RESID 45 (H): H 8.880 8.880 8.161 0.719 RESID 46 (G): N 115.148 115.148 114.072 1.076 RESID 46 (G): CA 45.091 45.091 44.843 0.248 RESID 46 (G): H 9.143 9.143 9.038 0.105 RESID 47 (T): N 117.455 117.455 119.666 -2.211 RESID 47 (T): HA 3.919 3.919 4.224 -0.305 RESID 47 (T): CA 65.329 65.329 63.654 1.675 RESID 47 (T): CB 70.171 70.171 69.274 0.897 RESID 47 (T): H 7.680 7.680 7.837 -0.157 RESID 48 (A): N 131.425 131.425 131.807 -0.382 RESID 48 (A): HA 4.468 4.468 4.624 -0.156 RESID 48 (A): CA 52.054 52.054 51.498 0.556 RESID 48 (A): CB 19.536 19.536 18.883 0.653 RESID 48 (A): H 8.777 8.777 8.633 0.144 RESID 49 (V): N 122.720 122.720 124.249 -1.529 RESID 49 (V): HA 3.958 3.958 4.306 -0.348 RESID 49 (V): CA 61.422 61.422 61.263 0.159 RESID 49 (V): CB 34.974 34.974 34.576 0.398 RESID 49 (V): H 8.564 8.564 7.776 0.788 RESID 50 (E): N 129.105 129.105 125.802 3.303 RESID 50 (E): HA 4.328 4.328 4.373 -0.045 RESID 50 (E): CA 55.869 55.869 55.131 0.738 RESID 50 (E): CB 29.777 29.777 30.852 -1.075 RESID 50 (E): H 9.632 9.632 8.554 1.078 RESID 51 (L): N 126.085 126.085 126.478 -0.393 RESID 51 (L): HA 4.944 4.944 4.669 0.275 RESID 51 (L): CA 50.984 50.984 51.701 -0.717 RESID 51 (L): CB 40.919 40.919 41.416 -0.497 RESID 51 (L): H 8.474 8.474 8.336 0.138 RESID 52 (P): HA 4.492 4.492 4.445 0.047 RESID 52 (P): CA 62.130 62.130 62.669 -0.539 RESID 52 (P): CB 32.587 32.587 32.305 0.282 RESID 53 (D): N 120.950 120.950 118.549 2.401 RESID 53 (D): HA 4.675 4.675 4.404 0.271 RESID 53 (D): CA 55.120 55.120 55.330 -0.210 RESID 53 (D): CB 40.490 40.490 39.546 0.944 RESID 53 (D): H 8.737 8.737 8.620 0.117 RESID 54 (V): N 121.459 121.459 117.149 4.310 RESID 54 (V): HA 4.197 4.197 4.401 -0.204 RESID 54 (V): CA 62.030 62.030 60.874 1.156 RESID 54 (V): CB 33.327 33.327 34.847 -1.520 RESID 54 (V): H 8.161 8.161 7.907 0.254 RESID 55 (Q): N 124.703 124.703 125.499 -0.796 RESID 55 (Q): HA 4.431 4.431 4.352 0.079 RESID 55 (Q): CA 56.109 56.109 55.910 0.200 RESID 55 (Q): CB 29.484 29.484 29.013 0.471 RESID 55 (Q): H 8.623 8.623 8.372 0.251 RESID 56 (T): HA 4.332 4.332 4.033 0.299 RESID 56 (T): CA 61.688 61.688 62.394 -0.706 RESID 56 (T): CB 69.969 69.969 67.959 2.010 RESID 57 (A): N 127.534 127.534 121.682 5.852 RESID 57 (A): HA 4.653 4.653 4.568 0.085 RESID 57 (A): CA 50.572 50.572 50.445 0.127 RESID 57 (A): CB 18.397 18.397 20.644 -2.247 RESID 57 (A): H 8.277 8.277 7.573 0.704 RESID 58 (P): HA 4.484 4.484 4.554 -0.070 RESID 58 (P): CA 62.410 62.410 63.517 -1.107 RESID 58 (P): CB 32.030 32.030 30.054 1.976 RESID 59 (V): N 120.618 120.618 120.660 -0.042 RESID 59 (V): HA 4.067 4.067 4.623 -0.556 RESID 59 (V): CA 62.396 62.396 60.635 1.761 RESID 59 (V): CB 32.832 32.832 33.821 -0.989 RESID 59 (V): H 8.219 8.219 7.861 0.358 RESID 60 (A): N 127.858 127.858 123.141 4.717 RESID 60 (A): HA 4.322 4.322 4.650 -0.328 RESID 60 (A): CA 52.641 52.641 51.714 0.927 RESID 60 (A): CB 19.368 19.368 19.486 -0.118 RESID 60 (A): H 8.399 8.399 8.337 0.062 RESID 61 (E): N 120.215 120.215 118.741 1.474 RESID 61 (E): HA 4.305 4.305 4.400 -0.095 RESID 61 (E): CA 56.778 56.778 56.469 0.309 RESID 61 (E): CB 30.357 30.357 30.358 -0.001 RESID 61 (E): H 8.405 8.405 8.378 0.027 RESID 62 (T): N 115.392 115.392 114.848 0.544 RESID 62 (T): HA 4.327 4.327 4.950 -0.623 RESID 62 (T): CA 61.984 61.984 60.899 1.085 RESID 62 (T): CB 69.856 69.856 71.074 -1.218 RESID 62 (T): H 8.166 8.166 8.368 -0.202 RESID 63 (V): N 122.511 122.511 120.143 2.368 RESID 63 (V): HA 4.047 4.047 4.294 -0.247 RESID 63 (V): CA 62.272 62.272 62.434 -0.162 RESID 63 (V): CB 32.853 32.853 33.648 -0.795 RESID 63 (V): H 8.099 8.099 8.235 -0.136 RESID 64 (N): N 122.642 122.642 125.432 -2.790 RESID 64 (N): HA 4.623 4.623 4.942 -0.319 RESID 64 (N): CA 52.901 52.901 52.322 0.579 RESID 64 (N): CB 38.541 38.541 39.426 -0.885 RESID 64 (N): H 8.471 8.471 8.428 0.043 RESID 65 (L): N 123.365 123.365 120.825 2.540 RESID 65 (L): HA 4.164 4.164 4.357 -0.193 RESID 65 (L): CA 56.164 56.164 54.377 1.787 RESID 65 (L): CB 41.989 41.989 44.522 -2.533 RESID 65 (L): H 8.226 8.226 8.262 -0.036 RESID 66 (W): N 119.270 119.270 124.364 -5.094 RESID 66 (W): HA 4.644 4.644 4.601 0.043 RESID 66 (W): CA 57.818 57.818 57.571 0.247 RESID 66 (W): CB 29.145 29.145 29.691 -0.546 RESID 66 (W): H 7.886 7.886 7.996 -0.110 RESID 67 (E): N 121.087 121.087 122.345 -1.258 RESID 67 (E): HA 4.224 4.224 4.579 -0.355 RESID 67 (E): CA 56.983 56.983 56.091 0.892 RESID 67 (E): CB 30.211 30.211 30.393 -0.182 RESID 67 (E): H 7.982 7.982 8.581 -0.599 RESID 68 (V): N 119.603 119.603 121.002 -1.399 RESID 68 (V): HA 3.987 3.987 4.382 -0.395 RESID 68 (V): CA 62.829 62.829 62.637 0.192 RESID 68 (V): CB 32.734 32.734 31.915 0.819 RESID 68 (V): H 7.836 7.836 8.036 -0.200 RESID 69 (E): N 122.754 122.754 125.186 -2.432 RESID 69 (E): HA 4.183 4.183 4.353 -0.170 RESID 69 (E): CA 56.886 56.886 56.515 0.371 RESID 69 (E): CB 30.236 30.236 31.364 -1.128 RESID 69 (E): H 8.287 8.287 8.544 -0.257 RESID 70 (H): N 119.727 119.727 120.994 -1.267 RESID 70 (H): H 8.145 8.145 8.246 -0.101 N HA C CA CB H RESID 3 (T): 3.273 0.163 ----- -1.112 -0.046 0.163 RESID 4 (F): -3.846 0.246 ----- 0.159 2.954 -0.316 RESID 5 (A): -2.636 -0.297 ----- 1.097 -0.264 0.109 RESID 6 (L): 2.396 -0.240 ----- 1.028 -2.066 1.449 RESID 7 (Q): -1.515 0.084 ----- -0.386 -0.923 -0.148 RESID 8 (G): 2.807 ----- ----- -0.443 ----- 0.773 RESID 9 (D): 2.367 -0.350 ----- 2.342 0.473 -0.274 RESID 10 (T): -3.850 0.676 ----- -2.830 2.256 -0.595 RESID 11 (L): 1.854 0.120 ----- -0.032 -0.224 0.922 RESID 12 (D): -1.335 -0.238 ----- 0.653 -0.267 0.644 RESID 13 (A): 0.199 -0.310 ----- 0.974 -1.007 0.240 RESID 14 (I): 0.087 -0.061 ----- 0.243 0.819 -0.691 RESID 15 (C): 1.278 0.073 ----- 1.797 0.397 0.221 RESID 16 (V): 0.679 -0.567 ----- 1.445 -0.676 0.587 RESID 17 (R): 0.557 -0.108 ----- 1.666 1.060 -0.448 RESID 18 (Y): -2.325 0.081 ----- 0.737 0.237 -0.128 RESID 19 (Y): 1.924 0.140 ----- 0.031 -0.086 1.215 RESID 20 (G): 2.148 ----- ----- 0.649 ----- -0.371 RESID 21 (R): -2.281 0.076 ----- 0.178 -0.254 -0.319 RESID 22 (T): -2.591 -0.152 ----- -0.246 -0.277 -0.193 RESID 23 (E): 4.383 -0.018 ----- 2.061 0.197 0.457 RESID 24 (G): 0.680 ----- ----- 0.372 ----- 0.643 RESID 25 (V): -1.976 -0.176 ----- 1.063 1.486 0.483 RESID 26 (V): 2.831 0.046 ----- 0.944 1.015 0.245 RESID 27 (E): -0.125 -0.086 ----- 1.157 -0.636 0.097 RESID 28 (T): 0.888 -0.024 ----- -0.209 0.177 -0.201 RESID 29 (V): 2.370 -0.190 ----- 0.911 0.529 0.596 RESID 30 (L): 1.914 0.008 ----- 1.011 -0.207 1.206 RESID 31 (A): -0.068 0.152 ----- -0.123 -0.536 0.008 RESID 32 (A): -2.721 0.247 ----- -1.331 -0.421 -0.373 RESID 33 (N): 0.030 0.058 ----- 0.408 2.320 -0.586 RESID 34 (P): ----- -0.101 ----- 0.578 -0.459 ----- RESID 35 (G): -1.396 ----- ----- 0.571 ----- 0.417 RESID 36 (L): -2.168 0.116 ----- -0.057 1.024 0.379 RESID 37 (A): 0.709 0.121 ----- -0.145 0.717 -0.430 RESID 38 (E): -2.443 0.187 ----- -1.022 0.672 0.401 RESID 39 (L): 0.552 0.208 ----- -0.962 0.050 0.003 RESID 40 (G): 1.374 ----- ----- 0.065 ----- 0.406 RESID 41 (A): -1.329 -0.151 ----- 0.714 0.447 -0.320 RESID 42 (V): -3.629 0.063 ----- 0.499 -0.643 0.026 RESID 43 (L): 0.815 -0.080 ----- -0.287 0.801 0.520 RESID 44 (P): ----- 0.091 ----- 0.125 -0.357 ----- RESID 45 (H): 8.411 -0.311 ----- 1.337 3.369 0.719 RESID 46 (G): 1.076 ----- ----- 0.248 ----- 0.105 RESID 47 (T): -2.211 -0.305 ----- 1.675 0.897 -0.157 RESID 48 (A): -0.382 -0.156 ----- 0.556 0.653 0.144 RESID 49 (V): -1.529 -0.348 ----- 0.159 0.398 0.788 RESID 50 (E): 3.303 -0.045 ----- 0.738 -1.075 1.078 RESID 51 (L): -0.393 0.275 ----- -0.717 -0.497 0.138 RESID 52 (P): ----- 0.047 ----- -0.539 0.282 ----- RESID 53 (D): 2.401 0.271 ----- -0.210 0.944 0.117 RESID 54 (V): 4.310 -0.204 ----- 1.156 -1.520 0.254 RESID 55 (Q): -0.796 0.079 ----- 0.200 0.471 0.251 RESID 56 (T): ----- 0.299 ----- -0.706 2.010 ----- RESID 57 (A): 5.852 0.085 ----- 0.127 -2.247 0.704 RESID 58 (P): ----- -0.070 ----- -1.107 1.976 ----- RESID 59 (V): -0.042 -0.556 ----- 1.761 -0.989 0.358 RESID 60 (A): 4.717 -0.328 ----- 0.927 -0.118 0.062 RESID 61 (E): 1.474 -0.095 ----- 0.309 -0.001 0.027 RESID 62 (T): 0.544 -0.623 ----- 1.085 -1.218 -0.202 RESID 63 (V): 2.368 -0.247 ----- -0.162 -0.795 -0.136 RESID 64 (N): -2.790 -0.319 ----- 0.579 -0.885 0.043 RESID 65 (L): 2.540 -0.193 ----- 1.787 -2.533 -0.036 RESID 66 (W): -5.094 0.043 ----- 0.247 -0.546 -0.110 RESID 67 (E): -1.258 -0.355 ----- 0.892 -0.182 -0.599 RESID 68 (V): -1.399 -0.395 ----- 0.192 0.819 -0.200 RESID 69 (E): -2.432 -0.170 ----- 0.371 -1.128 -0.257 RESID 70 (H): -1.267 ----- ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 64 Average Difference: -0.367 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 62 Average Difference: 0.064 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 68 Average Difference: -0.369 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 62 Average Difference: -0.109 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 64 Average Difference: -0.167 +/- 0.481 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 118.850 6.252 RESID 2 (K): HA 4.790 4.790 5.298 -0.508 RESID 2 (K): CA 55.349 55.349 54.553 0.796 RESID 2 (K): CB 34.348 34.348 35.518 -1.170 RESID 2 (K): H 8.576 8.576 7.735 0.841 RESID 3 (T): N 118.344 118.344 114.345 3.999 RESID 3 (T): HA 4.431 4.431 4.266 0.165 RESID 3 (T): CA 58.999 58.999 60.224 -1.226 RESID 3 (T): CB 70.310 70.310 70.356 -0.046 RESID 3 (T): H 8.411 8.411 7.985 0.426 RESID 4 (F): N 119.203 119.203 120.937 -1.734 RESID 4 (F): HA 5.265 5.265 4.676 0.589 RESID 4 (F): CA 55.599 55.599 56.077 -0.478 RESID 4 (F): CB 41.521 41.521 39.434 2.087 RESID 4 (F): H 7.738 7.738 8.012 -0.274 RESID 5 (A): N 125.356 125.356 126.821 -1.465 RESID 5 (A): HA 4.324 4.324 4.794 -0.470 RESID 5 (A): CA 52.714 52.714 50.977 1.737 RESID 5 (A): CB 19.937 19.937 19.462 0.475 RESID 5 (A): H 9.071 9.071 8.913 0.158 RESID 6 (L): N 126.309 126.309 124.301 2.008 RESID 6 (L): HA 4.508 4.508 4.699 -0.191 RESID 6 (L): CA 53.397 53.397 52.685 0.712 RESID 6 (L): CB 42.307 42.307 43.849 -1.542 RESID 6 (L): H 9.657 9.657 8.216 1.441 RESID 7 (Q): N 119.930 119.930 120.039 -0.109 RESID 7 (Q): HA 4.177 4.177 4.017 0.160 RESID 7 (Q): CA 57.510 57.510 58.130 -0.620 RESID 7 (Q): CB 27.938 27.938 28.950 -1.012 RESID 7 (Q): H 8.647 8.647 8.631 0.016 RESID 8 (G): N 117.081 117.081 113.950 3.131 RESID 8 (G): CA 45.345 45.345 45.347 -0.002 RESID 8 (G): H 9.812 9.812 8.859 0.953 RESID 9 (D): N 121.569 121.569 118.632 2.937 RESID 9 (D): HA 4.659 4.659 4.985 -0.326 RESID 9 (D): CA 55.639 55.639 53.239 2.400 RESID 9 (D): CB 42.127 42.127 41.516 0.611 RESID 9 (D): H 8.085 8.085 8.372 -0.287 RESID 10 (T): N 106.071 106.071 111.204 -5.133 RESID 10 (T): HA 4.984 4.984 4.324 0.660 RESID 10 (T): CA 58.309 58.309 60.825 -2.516 RESID 10 (T): CB 72.680 72.680 70.519 2.161 RESID 10 (T): H 6.920 6.920 7.590 -0.670 RESID 11 (L): N 122.591 122.591 120.771 1.820 RESID 11 (L): HA 4.131 4.131 3.973 0.158 RESID 11 (L): CA 58.327 58.327 58.596 -0.269 RESID 11 (L): CB 41.422 41.422 41.639 -0.217 RESID 11 (L): H 9.621 9.621 8.606 1.015 RESID 12 (D): N 118.388 118.388 118.826 -0.438 RESID 12 (D): HA 4.141 4.141 4.349 -0.208 RESID 12 (D): CA 57.809 57.809 57.204 0.605 RESID 12 (D): CB 40.466 40.466 40.830 -0.364 RESID 12 (D): H 8.561 8.561 7.988 0.573 RESID 13 (A): N 121.142 121.142 121.373 -0.231 RESID 13 (A): HA 4.021 4.021 4.316 -0.295 RESID 13 (A): CA 55.237 55.237 54.334 0.902 RESID 13 (A): CB 18.509 18.509 19.311 -0.802 RESID 13 (A): H 7.870 7.870 7.598 0.272 RESID 14 (I): N 119.983 119.983 119.565 0.418 RESID 14 (I): HA 3.620 3.620 3.623 -0.003 RESID 14 (I): CA 66.066 66.066 65.766 0.300 RESID 14 (I): CB 38.623 38.623 37.772 0.851 RESID 14 (I): H 8.043 8.043 8.542 -0.499 RESID 15 (C): N 117.727 117.727 116.965 0.762 RESID 15 (C): HA 4.477 4.477 4.314 0.163 RESID 15 (C): CA 65.421 65.421 64.739 0.682 RESID 15 (C): CB 26.368 26.368 27.332 -0.964 RESID 15 (C): H 8.477 8.477 8.454 0.023 RESID 16 (V): N 120.808 120.808 119.276 1.532 RESID 16 (V): HA 3.318 3.318 3.924 -0.606 RESID 16 (V): CA 67.598 67.598 65.684 1.914 RESID 16 (V): CB 31.383 31.383 31.768 -0.385 RESID 16 (V): H 8.477 8.477 7.918 0.559 RESID 17 (R): N 119.589 119.589 119.471 0.118 RESID 17 (R): HA 3.936 3.936 4.196 -0.260 RESID 17 (R): CA 60.184 60.184 58.823 1.361 RESID 17 (R): CB 30.681 30.681 30.575 0.106 RESID 17 (R): H 7.963 7.963 8.159 -0.196 RESID 18 (Y): N 113.897 113.897 117.243 -3.346 RESID 18 (Y): HA 4.381 4.381 4.398 -0.017 RESID 18 (Y): CA 61.111 61.111 60.233 0.877 RESID 18 (Y): CB 40.011 40.011 38.699 1.312 RESID 18 (Y): H 7.833 7.833 8.364 -0.531 RESID 19 (Y): N 115.270 115.270 116.443 -1.173 RESID 19 (Y): HA 4.745 4.745 4.585 0.160 RESID 19 (Y): CA 58.340 58.340 59.085 -0.745 RESID 19 (Y): CB 39.890 39.890 39.156 0.734 RESID 19 (Y): H 8.936 8.936 7.685 1.251 RESID 20 (G): N 108.099 108.099 106.309 1.790 RESID 20 (G): CA 45.800 45.800 44.972 0.828 RESID 20 (G): H 7.921 7.921 8.416 -0.495 RESID 21 (R): N 115.116 115.116 117.316 -2.200 RESID 21 (R): HA 4.733 4.733 4.663 0.070 RESID 21 (R): CA 54.720 54.720 54.472 0.248 RESID 21 (R): CB 31.265 31.265 31.507 -0.242 RESID 21 (R): H 7.495 7.495 7.737 -0.242 RESID 22 (T): N 106.239 106.239 108.814 -2.575 RESID 22 (T): HA 4.320 4.320 4.461 -0.141 RESID 22 (T): CA 62.284 62.284 62.414 -0.130 RESID 22 (T): CB 69.292 69.292 69.517 -0.225 RESID 22 (T): H 8.162 8.162 8.362 -0.200 RESID 23 (E): N 126.964 126.964 122.444 4.520 RESID 23 (E): HA 4.165 4.165 4.139 0.026 RESID 23 (E): CA 58.752 58.752 56.670 2.082 RESID 23 (E): CB 28.980 28.980 28.872 0.108 RESID 23 (E): H 8.543 8.543 8.182 0.361 RESID 24 (G): N 115.618 115.618 115.195 0.423 RESID 24 (G): CA 46.015 46.015 45.613 0.402 RESID 24 (G): H 9.112 9.112 8.796 0.316 RESID 25 (V): N 118.084 118.084 120.002 -1.918 RESID 25 (V): HA 4.004 4.004 4.148 -0.144 RESID 25 (V): CA 63.479 63.479 62.391 1.088 RESID 25 (V): CB 33.883 33.883 32.336 1.547 RESID 25 (V): H 7.860 7.860 7.376 0.484 RESID 26 (V): N 121.094 121.094 117.399 3.695 RESID 26 (V): HA 3.757 3.757 3.716 0.041 RESID 26 (V): CA 66.861 66.861 66.439 0.422 RESID 26 (V): CB 31.890 31.890 30.767 1.123 RESID 26 (V): H 8.101 8.101 7.867 0.234 RESID 27 (E): N 119.186 119.186 119.107 0.079 RESID 27 (E): HA 3.982 3.982 4.106 -0.124 RESID 27 (E): CA 60.660 60.660 59.125 1.535 RESID 27 (E): CB 28.456 28.456 29.024 -0.568 RESID 27 (E): H 8.910 8.910 8.815 0.095 RESID 28 (T): N 117.846 117.846 116.941 0.905 RESID 28 (T): HA 3.980 3.980 3.996 -0.016 RESID 28 (T): CA 66.119 66.119 65.454 0.665 RESID 28 (T): CB 68.459 68.459 68.353 0.106 RESID 28 (T): H 7.502 7.502 7.843 -0.341 RESID 29 (V): N 123.919 123.919 122.158 1.761 RESID 29 (V): HA 3.427 3.427 3.642 -0.215 RESID 29 (V): CA 67.399 67.399 66.402 0.997 RESID 29 (V): CB 31.565 31.565 30.903 0.662 RESID 29 (V): H 8.025 8.025 7.557 0.468 RESID 30 (L): N 122.820 122.820 120.744 2.076 RESID 30 (L): HA 3.975 3.975 3.988 -0.013 RESID 30 (L): CA 58.952 58.952 57.712 1.240 RESID 30 (L): CB 41.460 41.460 41.213 0.247 RESID 30 (L): H 8.971 8.971 7.689 1.282 RESID 31 (A): N 120.021 120.021 120.232 -0.211 RESID 31 (A): HA 4.098 4.098 3.898 0.200 RESID 31 (A): CA 54.571 54.571 54.516 0.056 RESID 31 (A): CB 17.915 17.915 18.119 -0.204 RESID 31 (A): H 7.652 7.652 7.428 0.224 RESID 32 (A): N 117.285 117.285 119.928 -2.643 RESID 32 (A): HA 4.394 4.394 4.116 0.278 RESID 32 (A): CA 52.024 52.024 53.363 -1.339 RESID 32 (A): CB 19.367 19.367 19.747 -0.379 RESID 32 (A): H 7.278 7.278 7.602 -0.324 RESID 33 (N): N 116.716 116.716 116.306 0.410 RESID 33 (N): HA 5.186 5.186 5.186 -0.000 RESID 33 (N): CA 51.229 51.229 50.767 0.462 RESID 33 (N): CB 42.413 42.413 41.059 1.354 RESID 33 (N): H 7.536 7.536 8.023 -0.487 RESID 34 (P): HA 4.487 4.487 4.559 -0.072 RESID 34 (P): CA 64.760 64.760 64.143 0.617 RESID 34 (P): CB 31.414 31.414 31.914 -0.500 RESID 35 (G): N 110.626 110.626 110.750 -0.124 RESID 35 (G): CA 45.640 45.640 45.134 0.506 RESID 35 (G): H 8.911 8.911 8.474 0.437 RESID 36 (L): N 121.614 121.614 122.240 -0.626 RESID 36 (L): HA 4.247 4.247 4.366 -0.119 RESID 36 (L): CA 56.724 56.724 56.459 0.265 RESID 36 (L): CB 41.981 41.981 41.640 0.341 RESID 36 (L): H 7.974 7.974 7.507 0.467 RESID 37 (A): N 120.690 120.690 121.607 -0.917 RESID 37 (A): HA 4.143 4.143 4.065 0.078 RESID 37 (A): CA 54.442 54.442 54.428 0.014 RESID 37 (A): CB 18.998 18.998 18.497 0.501 RESID 37 (A): H 8.215 8.215 8.073 0.142 RESID 38 (E): N 115.505 115.505 116.369 -0.864 RESID 38 (E): HA 4.291 4.291 4.317 -0.026 RESID 38 (E): CA 56.988 56.988 56.660 0.328 RESID 38 (E): CB 29.839 29.839 29.502 0.337 RESID 38 (E): H 7.982 7.982 8.058 -0.076 RESID 39 (L): N 119.888 119.888 120.766 -0.878 RESID 39 (L): HA 4.269 4.269 4.230 0.039 RESID 39 (L): CA 55.940 55.940 56.034 -0.094 RESID 39 (L): CB 42.308 42.308 42.326 -0.018 RESID 39 (L): H 7.760 7.760 7.580 0.180 RESID 40 (G): N 105.788 105.788 105.300 0.488 RESID 40 (G): CA 44.450 44.450 44.260 0.190 RESID 40 (G): H 7.863 7.863 7.577 0.286 RESID 41 (A): N 120.963 120.963 121.743 -0.780 RESID 41 (A): HA 4.181 4.181 4.224 -0.043 RESID 41 (A): CA 54.089 54.089 53.774 0.315 RESID 41 (A): CB 19.421 19.421 19.201 0.220 RESID 41 (A): H 7.956 7.956 8.151 -0.195 RESID 42 (V): N 116.969 116.969 117.468 -0.499 RESID 42 (V): HA 4.206 4.206 4.116 0.090 RESID 42 (V): CA 61.658 61.658 61.696 -0.038 RESID 42 (V): CB 32.330 32.330 33.540 -1.210 RESID 42 (V): H 7.848 7.848 7.540 0.308 RESID 43 (L): N 129.206 129.206 124.187 5.019 RESID 43 (L): HA 4.471 4.471 4.733 -0.262 RESID 43 (L): CA 52.410 52.410 51.533 0.877 RESID 43 (L): CB 42.204 42.204 43.046 -0.842 RESID 43 (L): H 8.764 8.764 8.493 0.271 RESID 44 (P): HA 4.430 4.430 4.476 -0.046 RESID 44 (P): CA 62.426 62.426 62.742 -0.316 RESID 44 (P): CB 31.857 31.857 31.527 0.330 RESID 45 (H): N 126.707 126.707 123.497 3.210 RESID 45 (H): HA 4.017 4.017 4.496 -0.479 RESID 45 (H): CA 57.747 57.747 56.797 0.950 RESID 45 (H): CB 31.007 31.007 28.934 2.072 RESID 45 (H): H 8.880 8.880 8.499 0.381 RESID 46 (G): N 115.148 115.148 113.420 1.728 RESID 46 (G): CA 45.091 45.091 44.761 0.330 RESID 46 (G): H 9.143 9.143 8.726 0.417 RESID 47 (T): N 117.455 117.455 120.357 -2.902 RESID 47 (T): HA 3.919 3.919 4.394 -0.475 RESID 47 (T): CA 65.329 65.329 63.297 2.031 RESID 47 (T): CB 70.171 70.171 69.283 0.888 RESID 47 (T): H 7.680 7.680 7.866 -0.186 RESID 48 (A): N 131.425 131.425 131.240 0.185 RESID 48 (A): HA 4.468 4.468 4.673 -0.205 RESID 48 (A): CA 52.054 52.054 51.879 0.175 RESID 48 (A): CB 19.536 19.536 19.946 -0.410 RESID 48 (A): H 8.777 8.777 8.762 0.015 RESID 49 (V): N 122.720 122.720 120.097 2.623 RESID 49 (V): HA 3.958 3.958 4.261 -0.303 RESID 49 (V): CA 61.422 61.422 61.328 0.094 RESID 49 (V): CB 34.974 34.974 36.050 -1.076 RESID 49 (V): H 8.564 8.564 8.204 0.360 RESID 50 (E): N 129.105 129.105 127.656 1.449 RESID 50 (E): HA 4.328 4.328 4.312 0.016 RESID 50 (E): CA 55.869 55.869 56.695 -0.826 RESID 50 (E): CB 29.777 29.777 30.461 -0.684 RESID 50 (E): H 9.632 9.632 8.535 1.097 RESID 51 (L): N 126.085 126.085 127.120 -1.035 RESID 51 (L): HA 4.944 4.944 4.774 0.170 RESID 51 (L): CA 50.984 50.984 51.917 -0.933 RESID 51 (L): CB 40.919 40.919 42.267 -1.348 RESID 51 (L): H 8.474 8.474 7.882 0.592 RESID 52 (P): HA 4.492 4.492 4.560 -0.068 RESID 52 (P): CA 62.130 62.130 62.985 -0.855 RESID 52 (P): CB 32.587 32.587 32.585 0.002 RESID 53 (D): N 120.950 120.950 117.543 3.407 RESID 53 (D): HA 4.675 4.675 4.351 0.324 RESID 53 (D): CA 55.120 55.120 55.485 -0.365 RESID 53 (D): CB 40.490 40.490 40.280 0.210 RESID 53 (D): H 8.737 8.737 8.638 0.099 RESID 54 (V): N 121.459 121.459 117.888 3.571 RESID 54 (V): HA 4.197 4.197 4.352 -0.155 RESID 54 (V): CA 62.030 62.030 61.524 0.506 RESID 54 (V): CB 33.327 33.327 33.698 -0.371 RESID 54 (V): H 8.161 8.161 8.120 0.041 RESID 55 (Q): N 124.703 124.703 121.385 3.318 RESID 55 (Q): HA 4.431 4.431 4.043 0.388 RESID 55 (Q): CA 56.109 56.109 56.543 -0.434 RESID 55 (Q): CB 29.484 29.484 27.852 1.632 RESID 55 (Q): H 8.623 8.623 8.826 -0.203 RESID 56 (T): HA 4.332 4.332 4.138 0.194 RESID 56 (T): CA 61.688 61.688 64.202 -2.514 RESID 56 (T): CB 69.969 69.969 69.348 0.621 RESID 57 (A): N 127.534 127.534 128.321 -0.787 RESID 57 (A): HA 4.653 4.653 4.733 -0.080 RESID 57 (A): CA 50.572 50.572 50.294 0.278 RESID 57 (A): CB 18.397 18.397 20.110 -1.713 RESID 57 (A): H 8.277 8.277 7.912 0.365 RESID 58 (P): HA 4.484 4.484 4.533 -0.049 RESID 58 (P): CA 62.410 62.410 63.291 -0.881 RESID 58 (P): CB 32.030 32.030 30.438 1.592 RESID 59 (V): N 120.618 120.618 122.560 -1.942 RESID 59 (V): HA 4.067 4.067 4.252 -0.185 RESID 59 (V): CA 62.396 62.396 61.263 1.133 RESID 59 (V): CB 32.832 32.832 34.472 -1.640 RESID 59 (V): H 8.219 8.219 7.950 0.269 RESID 60 (A): N 127.858 127.858 128.177 -0.319 RESID 60 (A): HA 4.322 4.322 4.354 -0.032 RESID 60 (A): CA 52.641 52.641 52.828 -0.187 RESID 60 (A): CB 19.368 19.368 19.180 0.188 RESID 60 (A): H 8.399 8.399 8.274 0.125 RESID 61 (E): N 120.215 120.215 121.031 -0.816 RESID 61 (E): HA 4.305 4.305 4.389 -0.084 RESID 61 (E): CA 56.778 56.778 56.431 0.347 RESID 61 (E): CB 30.357 30.357 32.169 -1.812 RESID 61 (E): H 8.405 8.405 8.456 -0.051 RESID 62 (T): N 115.392 115.392 117.244 -1.852 RESID 62 (T): HA 4.327 4.327 4.779 -0.452 RESID 62 (T): CA 61.984 61.984 61.815 0.169 RESID 62 (T): CB 69.856 69.856 69.273 0.583 RESID 62 (T): H 8.166 8.166 8.330 -0.164 RESID 63 (V): N 122.511 122.511 124.193 -1.682 RESID 63 (V): HA 4.047 4.047 4.179 -0.132 RESID 63 (V): CA 62.272 62.272 62.347 -0.075 RESID 63 (V): CB 32.853 32.853 33.324 -0.471 RESID 63 (V): H 8.099 8.099 8.040 0.059 RESID 64 (N): N 122.642 122.642 123.715 -1.073 RESID 64 (N): HA 4.623 4.623 4.711 -0.088 RESID 64 (N): CA 52.901 52.901 53.697 -0.796 RESID 64 (N): CB 38.541 38.541 39.137 -0.596 RESID 64 (N): H 8.471 8.471 8.464 0.007 RESID 65 (L): N 123.365 123.365 125.830 -2.465 RESID 65 (L): HA 4.164 4.164 4.605 -0.441 RESID 65 (L): CA 56.164 56.164 54.112 2.052 RESID 65 (L): CB 41.989 41.989 43.176 -1.187 RESID 65 (L): H 8.226 8.226 8.376 -0.149 RESID 66 (W): N 119.270 119.270 129.689 -10.419 RESID 66 (W): HA 4.644 4.644 4.593 0.051 RESID 66 (W): CA 57.818 57.818 56.885 0.933 RESID 66 (W): CB 29.145 29.145 29.411 -0.266 RESID 66 (W): H 7.886 7.886 8.593 -0.707 RESID 67 (E): N 121.087 121.087 126.035 -4.948 RESID 67 (E): HA 4.224 4.224 3.961 0.263 RESID 67 (E): CA 56.983 56.983 56.095 0.888 RESID 67 (E): CB 30.211 30.211 30.345 -0.134 RESID 67 (E): H 7.982 7.982 8.347 -0.365 RESID 68 (V): N 119.603 119.603 123.446 -3.843 RESID 68 (V): HA 3.987 3.987 4.257 -0.270 RESID 68 (V): CA 62.829 62.829 62.724 0.105 RESID 68 (V): CB 32.734 32.734 32.455 0.279 RESID 68 (V): H 7.836 7.836 8.200 -0.364 RESID 69 (E): N 122.754 122.754 120.365 2.389 RESID 69 (E): HA 4.183 4.183 4.096 0.087 RESID 69 (E): CA 56.886 56.886 57.016 -0.130 RESID 69 (E): CB 30.236 30.236 28.803 1.433 RESID 69 (E): H 8.287 8.287 8.212 0.075 RESID 70 (H): N 119.727 119.727 118.001 1.726 RESID 70 (H): H 8.145 8.145 8.403 -0.258 N HA C CA CB H RESID 3 (T): 3.999 0.165 ----- -1.226 -0.046 0.426 RESID 4 (F): -1.734 0.589 ----- -0.478 2.087 -0.274 RESID 5 (A): -1.465 -0.470 ----- 1.737 0.475 0.158 RESID 6 (L): 2.008 -0.191 ----- 0.712 -1.542 1.441 RESID 7 (Q): -0.109 0.160 ----- -0.620 -1.012 0.016 RESID 8 (G): 3.131 ----- ----- -0.002 ----- 0.953 RESID 9 (D): 2.937 -0.326 ----- 2.400 0.611 -0.287 RESID 10 (T): -5.133 0.660 ----- -2.516 2.161 -0.670 RESID 11 (L): 1.820 0.158 ----- -0.269 -0.217 1.015 RESID 12 (D): -0.438 -0.208 ----- 0.605 -0.364 0.573 RESID 13 (A): -0.231 -0.295 ----- 0.902 -0.802 0.272 RESID 14 (I): 0.418 -0.003 ----- 0.300 0.851 -0.499 RESID 15 (C): 0.762 0.163 ----- 0.682 -0.964 0.023 RESID 16 (V): 1.532 -0.606 ----- 1.914 -0.385 0.559 RESID 17 (R): 0.118 -0.260 ----- 1.361 0.106 -0.196 RESID 18 (Y): -3.346 -0.017 ----- 0.877 1.312 -0.531 RESID 19 (Y): -1.173 0.160 ----- -0.745 0.734 1.251 RESID 20 (G): 1.790 ----- ----- 0.828 ----- -0.495 RESID 21 (R): -2.200 0.070 ----- 0.248 -0.242 -0.242 RESID 22 (T): -2.575 -0.141 ----- -0.130 -0.225 -0.200 RESID 23 (E): 4.520 0.026 ----- 2.082 0.108 0.361 RESID 24 (G): 0.423 ----- ----- 0.402 ----- 0.316 RESID 25 (V): -1.918 -0.144 ----- 1.088 1.547 0.484 RESID 26 (V): 3.695 0.041 ----- 0.422 1.123 0.234 RESID 27 (E): 0.079 -0.124 ----- 1.535 -0.568 0.095 RESID 28 (T): 0.905 -0.016 ----- 0.665 0.106 -0.341 RESID 29 (V): 1.761 -0.215 ----- 0.997 0.662 0.468 RESID 30 (L): 2.076 -0.013 ----- 1.240 0.247 1.282 RESID 31 (A): -0.211 0.200 ----- 0.056 -0.204 0.224 RESID 32 (A): -2.643 0.278 ----- -1.339 -0.379 -0.324 RESID 33 (N): 0.410 -0.000 ----- 0.462 1.354 -0.487 RESID 34 (P): ----- -0.072 ----- 0.617 -0.500 ----- RESID 35 (G): -0.124 ----- ----- 0.506 ----- 0.437 RESID 36 (L): -0.626 -0.119 ----- 0.265 0.341 0.467 RESID 37 (A): -0.917 0.078 ----- 0.014 0.501 0.142 RESID 38 (E): -0.864 -0.026 ----- 0.328 0.337 -0.076 RESID 39 (L): -0.878 0.039 ----- -0.094 -0.018 0.180 RESID 40 (G): 0.488 ----- ----- 0.190 ----- 0.286 RESID 41 (A): -0.780 -0.043 ----- 0.315 0.220 -0.195 RESID 42 (V): -0.499 0.090 ----- -0.038 -1.210 0.308 RESID 43 (L): 5.019 -0.262 ----- 0.877 -0.842 0.271 RESID 44 (P): ----- -0.046 ----- -0.316 0.330 ----- RESID 45 (H): 3.210 -0.479 ----- 0.950 2.072 0.381 RESID 46 (G): 1.728 ----- ----- 0.330 ----- 0.417 RESID 47 (T): -2.902 -0.475 ----- 2.031 0.888 -0.186 RESID 48 (A): 0.185 -0.205 ----- 0.175 -0.410 0.015 RESID 49 (V): 2.623 -0.303 ----- 0.094 -1.076 0.360 RESID 50 (E): 1.449 0.016 ----- -0.826 -0.684 1.097 RESID 51 (L): -1.035 0.170 ----- -0.933 -1.348 0.592 RESID 52 (P): ----- -0.068 ----- -0.855 0.002 ----- RESID 53 (D): 3.407 0.324 ----- -0.365 0.210 0.099 RESID 54 (V): 3.571 -0.155 ----- 0.506 -0.371 0.041 RESID 55 (Q): 3.318 0.388 ----- -0.434 1.632 -0.203 RESID 56 (T): ----- 0.194 ----- -2.514 0.621 ----- RESID 57 (A): -0.787 -0.080 ----- 0.278 -1.713 0.365 RESID 58 (P): ----- -0.049 ----- -0.881 1.592 ----- RESID 59 (V): -1.942 -0.185 ----- 1.133 -1.640 0.269 RESID 60 (A): -0.319 -0.032 ----- -0.187 0.188 0.125 RESID 61 (E): -0.816 -0.084 ----- 0.347 -1.812 -0.051 RESID 62 (T): -1.852 -0.452 ----- 0.169 0.583 -0.164 RESID 63 (V): -1.682 -0.132 ----- -0.075 -0.471 0.059 RESID 64 (N): -1.073 -0.088 ----- -0.796 -0.596 0.007 RESID 65 (L): -2.465 -0.441 ----- 2.052 -1.187 -0.149 RESID 66 (W): -10.419 0.051 ----- 0.933 -0.266 -0.707 RESID 67 (E): -4.948 0.263 ----- 0.888 -0.134 -0.365 RESID 68 (V): -3.843 -0.270 ----- 0.105 0.279 -0.364 RESID 69 (E): 2.389 0.087 ----- -0.130 1.433 0.075 RESID 70 (H): 1.726 ----- ----- ----- ----- -0.258 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 64 Average Difference: -0.091 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 62 Average Difference: 0.052 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 68 Average Difference: -0.289 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 62 Average Difference: -0.037 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 64 Average Difference: -0.152 +/- 0.473 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.102 125.102 119.664 5.438 RESID 2 (K): HA 4.790 4.790 5.082 -0.292 RESID 2 (K): CA 55.349 55.349 54.805 0.544 RESID 2 (K): CB 34.348 34.348 35.347 -1.000 RESID 2 (K): H 8.576 8.576 7.732 0.844 RESID 3 (T): N 118.344 118.344 114.711 3.633 RESID 3 (T): HA 4.431 4.431 4.279 0.152 RESID 3 (T): CA 58.999 58.999 60.003 -1.004 RESID 3 (T): CB 70.310 70.310 70.218 0.092 RESID 3 (T): H 8.411 8.411 8.139 0.272 RESID 4 (F): N 119.203 119.203 120.963 -1.760 RESID 4 (F): HA 5.265 5.265 4.593 0.672 RESID 4 (F): CA 55.599 55.599 55.878 -0.279 RESID 4 (F): CB 41.521 41.521 39.250 2.271 RESID 4 (F): H 7.738 7.738 7.920 -0.182 RESID 5 (A): N 125.356 125.356 124.525 0.831 RESID 5 (A): HA 4.324 4.324 4.679 -0.355 RESID 5 (A): CA 52.714 52.714 51.250 1.464 RESID 5 (A): CB 19.937 19.937 20.697 -0.760 RESID 5 (A): H 9.071 9.071 8.610 0.461 RESID 6 (L): N 126.309 126.309 120.404 5.905 RESID 6 (L): HA 4.508 4.508 4.640 -0.132 RESID 6 (L): CA 53.397 53.397 53.157 0.240 RESID 6 (L): CB 42.307 42.307 45.642 -3.335 RESID 6 (L): H 9.657 9.657 8.253 1.404 RESID 7 (Q): N 119.930 119.930 121.548 -1.618 RESID 7 (Q): HA 4.177 4.177 4.132 0.045 RESID 7 (Q): CA 57.510 57.510 57.722 -0.212 RESID 7 (Q): CB 27.938 27.938 28.829 -0.891 RESID 7 (Q): H 8.647 8.647 8.578 0.069 RESID 8 (G): N 117.081 117.081 115.562 1.519 RESID 8 (G): CA 45.345 45.345 45.688 -0.343 RESID 8 (G): H 9.812 9.812 9.076 0.736 RESID 9 (D): N 121.569 121.569 119.267 2.302 RESID 9 (D): HA 4.659 4.659 4.954 -0.295 RESID 9 (D): CA 55.639 55.639 53.786 1.853 RESID 9 (D): CB 42.127 42.127 41.659 0.468 RESID 9 (D): H 8.085 8.085 8.504 -0.419 RESID 10 (T): N 106.071 106.071 111.939 -5.868 RESID 10 (T): HA 4.984 4.984 4.397 0.587 RESID 10 (T): CA 58.309 58.309 61.046 -2.737 RESID 10 (T): CB 72.680 72.680 70.290 2.390 RESID 10 (T): H 6.920 6.920 7.430 -0.510 RESID 11 (L): N 122.591 122.591 120.109 2.482 RESID 11 (L): HA 4.131 4.131 3.955 0.176 RESID 11 (L): CA 58.327 58.327 58.249 0.078 RESID 11 (L): CB 41.422 41.422 41.399 0.023 RESID 11 (L): H 9.621 9.621 8.580 1.041 RESID 12 (D): N 118.388 118.388 118.943 -0.555 RESID 12 (D): HA 4.141 4.141 4.360 -0.219 RESID 12 (D): CA 57.809 57.809 57.403 0.406 RESID 12 (D): CB 40.466 40.466 40.627 -0.161 RESID 12 (D): H 8.561 8.561 7.983 0.578 RESID 13 (A): N 121.142 121.142 121.452 -0.310 RESID 13 (A): HA 4.021 4.021 4.331 -0.310 RESID 13 (A): CA 55.237 55.237 54.368 0.869 RESID 13 (A): CB 18.509 18.509 19.569 -1.060 RESID 13 (A): H 7.870 7.870 7.682 0.188 RESID 14 (I): N 119.983 119.983 119.390 0.593 RESID 14 (I): HA 3.620 3.620 3.671 -0.051 RESID 14 (I): CA 66.066 66.066 65.824 0.242 RESID 14 (I): CB 38.623 38.623 37.872 0.751 RESID 14 (I): H 8.043 8.043 8.628 -0.585 RESID 15 (C): N 117.727 117.727 116.751 0.976 RESID 15 (C): HA 4.477 4.477 4.440 0.037 RESID 15 (C): CA 65.421 65.421 63.812 1.609 RESID 15 (C): CB 26.368 26.368 25.929 0.439 RESID 15 (C): H 8.477 8.477 8.609 -0.132 RESID 16 (V): N 120.808 120.808 119.842 0.966 RESID 16 (V): HA 3.318 3.318 4.003 -0.685 RESID 16 (V): CA 67.598 67.598 65.874 1.724 RESID 16 (V): CB 31.383 31.383 31.819 -0.436 RESID 16 (V): H 8.477 8.477 8.080 0.397 RESID 17 (R): N 119.589 119.589 119.498 0.091 RESID 17 (R): HA 3.936 3.936 4.188 -0.252 RESID 17 (R): CA 60.184 60.184 58.633 1.551 RESID 17 (R): CB 30.681 30.681 30.082 0.599 RESID 17 (R): H 7.963 7.963 8.157 -0.194 RESID 18 (Y): N 113.897 113.897 118.022 -4.125 RESID 18 (Y): HA 4.381 4.381 4.364 0.017 RESID 18 (Y): CA 61.111 61.111 59.922 1.189 RESID 18 (Y): CB 40.011 40.011 39.756 0.255 RESID 18 (Y): H 7.833 7.833 8.156 -0.323 RESID 19 (Y): N 115.270 115.270 115.963 -0.693 RESID 19 (Y): HA 4.745 4.745 4.643 0.102 RESID 19 (Y): CA 58.340 58.340 58.930 -0.590 RESID 19 (Y): CB 39.890 39.890 39.284 0.606 RESID 19 (Y): H 8.936 8.936 7.667 1.269 RESID 20 (G): N 108.099 108.099 106.484 1.615 RESID 20 (G): CA 45.800 45.800 44.963 0.837 RESID 20 (G): H 7.921 7.921 8.391 -0.470 RESID 21 (R): N 115.116 115.116 117.635 -2.519 RESID 21 (R): HA 4.733 4.733 4.678 0.055 RESID 21 (R): CA 54.720 54.720 54.517 0.203 RESID 21 (R): CB 31.265 31.265 31.559 -0.294 RESID 21 (R): H 7.495 7.495 7.812 -0.317 RESID 22 (T): N 106.239 106.239 109.699 -3.460 RESID 22 (T): HA 4.320 4.320 4.421 -0.101 RESID 22 (T): CA 62.284 62.284 62.394 -0.110 RESID 22 (T): CB 69.292 69.292 70.037 -0.745 RESID 22 (T): H 8.162 8.162 8.336 -0.174 RESID 23 (E): N 126.964 126.964 122.381 4.583 RESID 23 (E): HA 4.165 4.165 4.071 0.094 RESID 23 (E): CA 58.752 58.752 57.030 1.722 RESID 23 (E): CB 28.980 28.980 29.102 -0.122 RESID 23 (E): H 8.543 8.543 8.229 0.314 RESID 24 (G): N 115.618 115.618 114.954 0.664 RESID 24 (G): CA 46.015 46.015 45.616 0.399 RESID 24 (G): H 9.112 9.112 8.832 0.280 RESID 25 (V): N 118.084 118.084 120.552 -2.468 RESID 25 (V): HA 4.004 4.004 4.024 -0.020 RESID 25 (V): CA 63.479 63.479 62.646 0.833 RESID 25 (V): CB 33.883 33.883 32.063 1.820 RESID 25 (V): H 7.860 7.860 7.358 0.502 RESID 26 (V): N 121.094 121.094 117.179 3.915 RESID 26 (V): HA 3.757 3.757 3.746 0.011 RESID 26 (V): CA 66.861 66.861 65.722 1.139 RESID 26 (V): CB 31.890 31.890 31.024 0.866 RESID 26 (V): H 8.101 8.101 7.898 0.203 RESID 27 (E): N 119.186 119.186 118.678 0.508 RESID 27 (E): HA 3.982 3.982 4.140 -0.158 RESID 27 (E): CA 60.660 60.660 59.328 1.332 RESID 27 (E): CB 28.456 28.456 29.031 -0.575 RESID 27 (E): H 8.910 8.910 8.718 0.192 RESID 28 (T): N 117.846 117.846 117.196 0.650 RESID 28 (T): HA 3.980 3.980 4.058 -0.078 RESID 28 (T): CA 66.119 66.119 66.221 -0.102 RESID 28 (T): CB 68.459 68.459 68.821 -0.362 RESID 28 (T): H 7.502 7.502 7.763 -0.261 RESID 29 (V): N 123.919 123.919 121.672 2.247 RESID 29 (V): HA 3.427 3.427 3.758 -0.331 RESID 29 (V): CA 67.399 67.399 65.991 1.408 RESID 29 (V): CB 31.565 31.565 30.846 0.719 RESID 29 (V): H 8.025 8.025 7.749 0.276 RESID 30 (L): N 122.820 122.820 120.320 2.500 RESID 30 (L): HA 3.975 3.975 4.120 -0.145 RESID 30 (L): CA 58.952 58.952 57.363 1.589 RESID 30 (L): CB 41.460 41.460 41.385 0.075 RESID 30 (L): H 8.971 8.971 7.555 1.416 RESID 31 (A): N 120.021 120.021 120.463 -0.442 RESID 31 (A): HA 4.098 4.098 4.095 0.003 RESID 31 (A): CA 54.571 54.571 54.412 0.159 RESID 31 (A): CB 17.915 17.915 18.147 -0.232 RESID 31 (A): H 7.652 7.652 7.593 0.059 RESID 32 (A): N 117.285 117.285 120.129 -2.844 RESID 32 (A): HA 4.394 4.394 4.208 0.186 RESID 32 (A): CA 52.024 52.024 53.126 -1.102 RESID 32 (A): CB 19.367 19.367 19.951 -0.584 RESID 32 (A): H 7.278 7.278 7.636 -0.358 RESID 33 (N): N 116.716 116.716 117.066 -0.350 RESID 33 (N): HA 5.186 5.186 5.122 0.064 RESID 33 (N): CA 51.229 51.229 50.951 0.278 RESID 33 (N): CB 42.413 42.413 40.236 2.177 RESID 33 (N): H 7.536 7.536 8.038 -0.502 RESID 34 (P): HA 4.487 4.487 4.627 -0.140 RESID 34 (P): CA 64.760 64.760 63.984 0.776 RESID 34 (P): CB 31.414 31.414 31.844 -0.430 RESID 35 (G): N 110.626 110.626 111.207 -0.581 RESID 35 (G): CA 45.640 45.640 44.946 0.694 RESID 35 (G): H 8.911 8.911 8.330 0.581 RESID 36 (L): N 121.614 121.614 123.108 -1.494 RESID 36 (L): HA 4.247 4.247 4.143 0.104 RESID 36 (L): CA 56.724 56.724 57.808 -1.084 RESID 36 (L): CB 41.981 41.981 41.138 0.843 RESID 36 (L): H 7.974 7.974 7.489 0.485 RESID 37 (A): N 120.690 120.690 118.433 2.257 RESID 37 (A): HA 4.143 4.143 3.995 0.148 RESID 37 (A): CA 54.442 54.442 54.574 -0.132 RESID 37 (A): CB 18.998 18.998 18.428 0.570 RESID 37 (A): H 8.215 8.215 8.547 -0.332 RESID 38 (E): N 115.505 115.505 116.771 -1.266 RESID 38 (E): HA 4.291 4.291 4.184 0.107 RESID 38 (E): CA 56.988 56.988 57.166 -0.178 RESID 38 (E): CB 29.839 29.839 29.381 0.458 RESID 38 (E): H 7.982 7.982 7.631 0.351 RESID 39 (L): N 119.888 119.888 119.428 0.460 RESID 39 (L): HA 4.269 4.269 4.087 0.182 RESID 39 (L): CA 55.940 55.940 56.751 -0.811 RESID 39 (L): CB 42.308 42.308 42.018 0.290 RESID 39 (L): H 7.760 7.760 7.760 -0.000 RESID 40 (G): N 105.788 105.788 103.242 2.546 RESID 40 (G): CA 44.450 44.450 44.621 -0.171 RESID 40 (G): H 7.863 7.863 7.576 0.287 RESID 41 (A): N 120.963 120.963 123.489 -2.526 RESID 41 (A): HA 4.181 4.181 4.462 -0.281 RESID 41 (A): CA 54.089 54.089 52.907 1.182 RESID 41 (A): CB 19.421 19.421 19.260 0.161 RESID 41 (A): H 7.956 7.956 8.338 -0.382 RESID 42 (V): N 116.969 116.969 119.082 -2.113 RESID 42 (V): HA 4.206 4.206 4.251 -0.045 RESID 42 (V): CA 61.658 61.658 61.391 0.267 RESID 42 (V): CB 32.330 32.330 34.606 -2.276 RESID 42 (V): H 7.848 7.848 7.571 0.277 RESID 43 (L): N 129.206 129.206 124.625 4.581 RESID 43 (L): HA 4.471 4.471 4.846 -0.375 RESID 43 (L): CA 52.410 52.410 50.704 1.706 RESID 43 (L): CB 42.204 42.204 40.973 1.231 RESID 43 (L): H 8.764 8.764 8.078 0.686 RESID 44 (P): HA 4.430 4.430 4.597 -0.167 RESID 44 (P): CA 62.426 62.426 62.507 -0.081 RESID 44 (P): CB 31.857 31.857 32.409 -0.552 RESID 45 (H): N 126.707 126.707 117.256 9.451 RESID 45 (H): HA 4.017 4.017 4.512 -0.495 RESID 45 (H): CA 57.747 57.747 56.176 1.571 RESID 45 (H): CB 31.007 31.007 29.592 1.415 RESID 45 (H): H 8.880 8.880 8.536 0.344 RESID 46 (G): N 115.148 115.148 114.063 1.085 RESID 46 (G): CA 45.091 45.091 44.937 0.154 RESID 46 (G): H 9.143 9.143 9.094 0.049 RESID 47 (T): N 117.455 117.455 120.517 -3.062 RESID 47 (T): HA 3.919 3.919 4.122 -0.203 RESID 47 (T): CA 65.329 65.329 64.645 0.684 RESID 47 (T): CB 70.171 70.171 69.224 0.947 RESID 47 (T): H 7.680 7.680 7.648 0.032 RESID 48 (A): N 131.425 131.425 130.825 0.600 RESID 48 (A): HA 4.468 4.468 4.974 -0.506 RESID 48 (A): CA 52.054 52.054 51.475 0.579 RESID 48 (A): CB 19.536 19.536 20.523 -0.987 RESID 48 (A): H 8.777 8.777 8.345 0.432 RESID 49 (V): N 122.720 122.720 120.976 1.744 RESID 49 (V): HA 3.958 3.958 4.478 -0.520 RESID 49 (V): CA 61.422 61.422 60.141 1.281 RESID 49 (V): CB 34.974 34.974 35.754 -0.780 RESID 49 (V): H 8.564 8.564 8.254 0.310 RESID 50 (E): N 129.105 129.105 126.012 3.093 RESID 50 (E): HA 4.328 4.328 4.381 -0.053 RESID 50 (E): CA 55.869 55.869 55.726 0.143 RESID 50 (E): CB 29.777 29.777 30.138 -0.361 RESID 50 (E): H 9.632 9.632 8.594 1.038 RESID 51 (L): N 126.085 126.085 128.010 -1.925 RESID 51 (L): HA 4.944 4.944 4.744 0.200 RESID 51 (L): CA 50.984 50.984 51.933 -0.949 RESID 51 (L): CB 40.919 40.919 41.325 -0.406 RESID 51 (L): H 8.474 8.474 7.730 0.744 RESID 52 (P): HA 4.492 4.492 4.432 0.060 RESID 52 (P): CA 62.130 62.130 62.870 -0.740 RESID 52 (P): CB 32.587 32.587 32.235 0.352 RESID 53 (D): N 120.950 120.950 117.544 3.406 RESID 53 (D): HA 4.675 4.675 4.378 0.297 RESID 53 (D): CA 55.120 55.120 55.443 -0.323 RESID 53 (D): CB 40.490 40.490 39.669 0.821 RESID 53 (D): H 8.737 8.737 8.612 0.125 RESID 54 (V): N 121.459 121.459 118.996 2.463 RESID 54 (V): HA 4.197 4.197 4.363 -0.166 RESID 54 (V): CA 62.030 62.030 61.444 0.586 RESID 54 (V): CB 33.327 33.327 34.091 -0.764 RESID 54 (V): H 8.161 8.161 8.020 0.141 RESID 55 (Q): N 124.703 124.703 123.263 1.440 RESID 55 (Q): HA 4.431 4.431 4.670 -0.239 RESID 55 (Q): CA 56.109 56.109 54.339 1.770 RESID 55 (Q): CB 29.484 29.484 30.267 -0.783 RESID 55 (Q): H 8.623 8.623 8.325 0.298 RESID 56 (T): HA 4.332 4.332 4.119 0.213 RESID 56 (T): CA 61.688 61.688 63.825 -2.137 RESID 56 (T): CB 69.969 69.969 68.840 1.129 RESID 57 (A): N 127.534 127.534 129.942 -2.408 RESID 57 (A): HA 4.653 4.653 4.569 0.084 RESID 57 (A): CA 50.572 50.572 50.030 0.542 RESID 57 (A): CB 18.397 18.397 19.862 -1.465 RESID 57 (A): H 8.277 8.277 8.172 0.105 RESID 58 (P): HA 4.484 4.484 4.585 -0.101 RESID 58 (P): CA 62.410 62.410 63.201 -0.791 RESID 58 (P): CB 32.030 32.030 31.331 0.699 RESID 59 (V): N 120.618 120.618 122.360 -1.742 RESID 59 (V): HA 4.067 4.067 4.377 -0.310 RESID 59 (V): CA 62.396 62.396 59.592 2.804 RESID 59 (V): CB 32.832 32.832 33.502 -0.670 RESID 59 (V): H 8.219 8.219 7.879 0.340 RESID 60 (A): N 127.858 127.858 122.500 5.358 RESID 60 (A): HA 4.322 4.322 4.542 -0.220 RESID 60 (A): CA 52.641 52.641 51.765 0.876 RESID 60 (A): CB 19.368 19.368 18.173 1.195 RESID 60 (A): H 8.399 8.399 8.321 0.078 RESID 61 (E): N 120.215 120.215 119.875 0.340 RESID 61 (E): HA 4.305 4.305 4.486 -0.181 RESID 61 (E): CA 56.778 56.778 55.566 1.212 RESID 61 (E): CB 30.357 30.357 30.513 -0.156 RESID 61 (E): H 8.405 8.405 8.086 0.319 RESID 62 (T): N 115.392 115.392 111.924 3.468 RESID 62 (T): HA 4.327 4.327 4.479 -0.152 RESID 62 (T): CA 61.984 61.984 60.607 1.377 RESID 62 (T): CB 69.856 69.856 70.875 -1.019 RESID 62 (T): H 8.166 8.166 7.563 0.603 RESID 63 (V): N 122.511 122.511 120.095 2.416 RESID 63 (V): HA 4.047 4.047 3.745 0.302 RESID 63 (V): CA 62.272 62.272 63.495 -1.223 RESID 63 (V): CB 32.853 32.853 30.936 1.917 RESID 63 (V): H 8.099 8.099 8.463 -0.364 RESID 64 (N): N 122.642 122.642 121.985 0.657 RESID 64 (N): HA 4.623 4.623 4.641 -0.018 RESID 64 (N): CA 52.901 52.901 52.483 0.418 RESID 64 (N): CB 38.541 38.541 38.920 -0.379 RESID 64 (N): H 8.471 8.471 8.076 0.395 RESID 65 (L): N 123.365 123.365 115.558 7.807 RESID 65 (L): HA 4.164 4.164 4.711 -0.547 RESID 65 (L): CA 56.164 56.164 53.857 2.307 RESID 65 (L): CB 41.989 41.989 44.132 -2.143 RESID 65 (L): H 8.226 8.226 7.877 0.349 RESID 66 (W): N 119.270 119.270 121.446 -2.176 RESID 66 (W): HA 4.644 4.644 4.908 -0.264 RESID 66 (W): CA 57.818 57.818 57.871 -0.053 RESID 66 (W): CB 29.145 29.145 30.245 -1.100 RESID 66 (W): H 7.886 7.886 8.354 -0.468 RESID 67 (E): N 121.087 121.087 120.979 0.108 RESID 67 (E): HA 4.224 4.224 4.585 -0.361 RESID 67 (E): CA 56.983 56.983 56.647 0.336 RESID 67 (E): CB 30.211 30.211 29.629 0.582 RESID 67 (E): H 7.982 7.982 7.970 0.012 RESID 68 (V): N 119.603 119.603 122.873 -3.270 RESID 68 (V): HA 3.987 3.987 4.242 -0.255 RESID 68 (V): CA 62.829 62.829 62.960 -0.131 RESID 68 (V): CB 32.734 32.734 33.030 -0.296 RESID 68 (V): H 7.836 7.836 8.366 -0.530 RESID 69 (E): N 122.754 122.754 121.647 1.107 RESID 69 (E): HA 4.183 4.183 4.273 -0.090 RESID 69 (E): CA 56.886 56.886 55.547 1.339 RESID 69 (E): CB 30.236 30.236 27.753 2.483 RESID 69 (E): H 8.287 8.287 8.482 -0.195 RESID 70 (H): N 119.727 119.727 119.313 0.414 RESID 70 (H): H 8.145 8.145 7.644 0.501 N HA C CA CB H RESID 3 (T): 3.633 0.152 ----- -1.004 0.092 0.272 RESID 4 (F): -1.760 0.672 ----- -0.279 2.271 -0.182 RESID 5 (A): 0.831 -0.355 ----- 1.464 -0.760 0.461 RESID 6 (L): 5.905 -0.132 ----- 0.240 -3.335 1.404 RESID 7 (Q): -1.618 0.045 ----- -0.212 -0.891 0.069 RESID 8 (G): 1.519 ----- ----- -0.343 ----- 0.736 RESID 9 (D): 2.302 -0.295 ----- 1.853 0.468 -0.419 RESID 10 (T): -5.868 0.587 ----- -2.737 2.390 -0.510 RESID 11 (L): 2.482 0.176 ----- 0.078 0.023 1.041 RESID 12 (D): -0.555 -0.219 ----- 0.406 -0.161 0.578 RESID 13 (A): -0.310 -0.310 ----- 0.869 -1.060 0.188 RESID 14 (I): 0.593 -0.051 ----- 0.242 0.751 -0.585 RESID 15 (C): 0.976 0.037 ----- 1.609 0.439 -0.132 RESID 16 (V): 0.966 -0.685 ----- 1.724 -0.436 0.397 RESID 17 (R): 0.091 -0.252 ----- 1.551 0.599 -0.194 RESID 18 (Y): -4.125 0.017 ----- 1.189 0.255 -0.323 RESID 19 (Y): -0.693 0.102 ----- -0.590 0.606 1.269 RESID 20 (G): 1.615 ----- ----- 0.837 ----- -0.470 RESID 21 (R): -2.519 0.055 ----- 0.203 -0.294 -0.317 RESID 22 (T): -3.460 -0.101 ----- -0.110 -0.745 -0.174 RESID 23 (E): 4.583 0.094 ----- 1.722 -0.122 0.314 RESID 24 (G): 0.664 ----- ----- 0.399 ----- 0.280 RESID 25 (V): -2.468 -0.020 ----- 0.833 1.820 0.502 RESID 26 (V): 3.915 0.011 ----- 1.139 0.866 0.203 RESID 27 (E): 0.508 -0.158 ----- 1.332 -0.575 0.192 RESID 28 (T): 0.650 -0.078 ----- -0.102 -0.362 -0.261 RESID 29 (V): 2.247 -0.331 ----- 1.408 0.719 0.276 RESID 30 (L): 2.500 -0.145 ----- 1.589 0.075 1.416 RESID 31 (A): -0.442 0.003 ----- 0.159 -0.232 0.059 RESID 32 (A): -2.844 0.186 ----- -1.102 -0.584 -0.358 RESID 33 (N): -0.350 0.064 ----- 0.278 2.177 -0.502 RESID 34 (P): ----- -0.140 ----- 0.776 -0.430 ----- RESID 35 (G): -0.581 ----- ----- 0.694 ----- 0.581 RESID 36 (L): -1.494 0.104 ----- -1.084 0.843 0.485 RESID 37 (A): 2.257 0.148 ----- -0.132 0.570 -0.332 RESID 38 (E): -1.266 0.107 ----- -0.178 0.458 0.351 RESID 39 (L): 0.460 0.182 ----- -0.811 0.290 -0.000 RESID 40 (G): 2.546 ----- ----- -0.171 ----- 0.287 RESID 41 (A): -2.526 -0.281 ----- 1.182 0.161 -0.382 RESID 42 (V): -2.113 -0.045 ----- 0.267 -2.276 0.277 RESID 43 (L): 4.581 -0.375 ----- 1.706 1.231 0.686 RESID 44 (P): ----- -0.167 ----- -0.081 -0.552 ----- RESID 45 (H): 9.451 -0.495 ----- 1.571 1.415 0.344 RESID 46 (G): 1.085 ----- ----- 0.154 ----- 0.049 RESID 47 (T): -3.062 -0.203 ----- 0.684 0.947 0.032 RESID 48 (A): 0.600 -0.506 ----- 0.579 -0.987 0.432 RESID 49 (V): 1.744 -0.520 ----- 1.281 -0.780 0.310 RESID 50 (E): 3.093 -0.053 ----- 0.143 -0.361 1.038 RESID 51 (L): -1.925 0.200 ----- -0.949 -0.406 0.744 RESID 52 (P): ----- 0.060 ----- -0.740 0.352 ----- RESID 53 (D): 3.406 0.297 ----- -0.323 0.821 0.125 RESID 54 (V): 2.463 -0.166 ----- 0.586 -0.764 0.141 RESID 55 (Q): 1.440 -0.239 ----- 1.770 -0.783 0.298 RESID 56 (T): ----- 0.213 ----- -2.137 1.129 ----- RESID 57 (A): -2.408 0.084 ----- 0.542 -1.465 0.105 RESID 58 (P): ----- -0.101 ----- -0.791 0.699 ----- RESID 59 (V): -1.742 -0.310 ----- 2.804 -0.670 0.340 RESID 60 (A): 5.358 -0.220 ----- 0.876 1.195 0.078 RESID 61 (E): 0.340 -0.181 ----- 1.212 -0.156 0.319 RESID 62 (T): 3.468 -0.152 ----- 1.377 -1.019 0.603 RESID 63 (V): 2.416 0.302 ----- -1.223 1.917 -0.364 RESID 64 (N): 0.657 -0.018 ----- 0.418 -0.379 0.395 RESID 65 (L): 7.807 -0.547 ----- 2.307 -2.143 0.349 RESID 66 (W): -2.176 -0.264 ----- -0.053 -1.100 -0.468 RESID 67 (E): 0.108 -0.361 ----- 0.336 0.582 0.012 RESID 68 (V): -3.270 -0.255 ----- -0.131 -0.296 -0.530 RESID 69 (E): 1.107 -0.090 ----- 1.339 2.483 -0.195 RESID 70 (H): 0.414 ----- ----- ----- ----- 0.501 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 64 Average Difference: -0.729 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 62 Average Difference: 0.084 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 68 Average Difference: -0.426 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 62 Average Difference: -0.057 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 64 Average Difference: -0.198 +/- 0.473 ppm