For BMRB entry 18514: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.673 0.110 RESID 9 (P): CA 61.807 61.807 62.211 -0.404 RESID 9 (P): CB 30.791 30.791 31.683 -0.892 RESID 10 (P): HA 4.403 4.403 4.400 0.003 RESID 10 (P): CA 62.734 62.734 63.029 -0.295 RESID 10 (P): CB 31.888 31.888 31.936 -0.048 RESID 11 (K): N 124.307 124.307 123.994 0.313 RESID 11 (K): HA 4.515 4.515 4.617 -0.102 RESID 11 (K): C 173.272 173.272 174.874 -1.602 RESID 11 (K): CA 54.281 54.281 53.153 1.128 RESID 11 (K): CB 31.920 31.920 32.174 -0.254 RESID 11 (K): H 8.380 8.380 8.331 0.049 RESID 12 (P): HA 4.436 4.436 4.494 -0.058 RESID 12 (P): C 127.380 127.380 175.585 -48.205 RESID 12 (P): CA 62.793 62.793 62.603 0.190 RESID 12 (P): CB 32.082 32.082 32.424 -0.342 RESID 13 (K): N 118.851 118.851 118.761 0.090 RESID 13 (K): HA 5.147 5.147 4.562 0.585 RESID 13 (K): C 173.408 173.408 175.149 -1.741 RESID 13 (K): CA 54.457 54.457 54.659 -0.202 RESID 13 (K): CB 34.841 34.841 34.413 0.428 RESID 13 (K): H 8.064 8.064 8.061 0.003 RESID 14 (C): N 127.385 127.385 118.359 9.026 RESID 14 (C): HA 5.228 5.228 4.918 0.310 RESID 14 (C): C 173.408 173.408 173.808 -0.400 RESID 14 (C): CA 56.592 56.592 56.649 -0.057 RESID 14 (C): CB 34.861 34.861 31.673 3.188 RESID 14 (C): H 9.943 9.943 8.018 1.925 RESID 15 (R): N 117.940 117.940 118.994 -1.054 RESID 15 (R): HA 4.346 4.346 4.765 -0.419 RESID 15 (R): C 175.808 175.808 175.909 -0.101 RESID 15 (R): CA 54.371 54.371 55.308 -0.937 RESID 15 (R): CB 30.731 30.731 30.656 0.075 RESID 15 (R): H 8.835 8.835 8.675 0.160 RESID 16 (C): N 122.323 122.323 118.904 3.419 RESID 16 (C): HA 4.024 4.024 4.706 -0.682 RESID 16 (C): C 174.360 174.360 176.107 -1.747 RESID 16 (C): CA 60.239 60.239 60.520 -0.281 RESID 16 (C): CB 32.451 32.451 24.907 7.544 RESID 16 (C): H 7.433 7.433 8.493 -1.060 RESID 17 (G): N 108.065 108.065 115.206 -7.141 RESID 17 (G): C 174.518 174.518 175.849 -1.331 RESID 17 (G): CA 45.560 45.560 45.883 -0.323 RESID 17 (G): H 8.788 8.788 9.151 -0.363 RESID 18 (I): N 118.990 118.990 123.087 -4.097 RESID 18 (I): HA 3.977 3.977 4.212 -0.235 RESID 18 (I): C 173.820 173.820 176.372 -2.552 RESID 18 (I): CA 63.590 63.590 62.978 0.612 RESID 18 (I): CB 38.724 38.724 37.947 0.777 RESID 18 (I): H 7.557 7.557 8.075 -0.518 RESID 19 (S): N 116.128 116.128 112.883 3.245 RESID 19 (S): HA 4.510 4.510 4.678 -0.168 RESID 19 (S): C 172.948 172.948 174.674 -1.726 RESID 19 (S): CA 58.200 58.200 57.333 0.867 RESID 19 (S): CB 63.800 63.800 66.097 -2.297 RESID 19 (S): H 8.418 8.418 8.385 0.033 RESID 20 (G): N 110.984 110.984 110.447 0.537 RESID 20 (G): C 172.948 172.948 173.894 -0.946 RESID 20 (G): CA 45.398 45.398 45.783 -0.385 RESID 20 (G): H 8.243 8.243 8.555 -0.312 RESID 21 (S): N 114.951 114.951 119.357 -4.406 RESID 21 (S): HA 4.535 4.535 4.615 -0.080 RESID 21 (S): C 175.376 175.376 173.058 2.318 RESID 21 (S): CA 57.930 57.930 57.510 0.420 RESID 21 (S): CB 64.080 64.080 64.410 -0.330 RESID 21 (S): H 8.250 8.250 8.160 0.090 RESID 22 (S): N 118.334 118.334 122.626 -4.292 RESID 22 (S): HA 4.449 4.449 4.556 -0.107 RESID 22 (S): C 174.863 174.863 173.512 1.351 RESID 22 (S): CA 57.767 57.767 58.538 -0.771 RESID 22 (S): CB 63.598 63.598 63.914 -0.316 RESID 22 (S): H 8.427 8.427 8.560 -0.133 RESID 23 (N): N 120.784 120.784 123.979 -3.195 RESID 23 (N): HA 4.810 4.810 5.010 -0.200 RESID 23 (N): C 175.364 175.364 174.927 0.437 RESID 23 (N): CA 53.174 53.174 52.032 1.142 RESID 23 (N): CB 38.467 38.467 40.850 -2.384 RESID 23 (N): H 8.453 8.453 8.297 0.156 RESID 24 (T): N 115.660 115.660 115.723 -0.063 RESID 24 (T): HA 4.346 4.346 4.581 -0.235 RESID 24 (T): C 173.428 173.428 176.005 -2.577 RESID 24 (T): CA 62.126 62.126 65.090 -2.964 RESID 24 (T): CB 68.777 68.777 69.846 -1.069 RESID 24 (T): H 8.417 8.417 8.636 -0.219 RESID 25 (L): N 121.190 121.190 119.028 2.162 RESID 25 (L): HA 4.294 4.294 4.620 -0.326 RESID 25 (L): C 173.951 173.951 177.622 -3.671 RESID 25 (L): CA 56.248 56.248 56.586 -0.338 RESID 25 (L): CB 42.307 42.307 42.171 0.136 RESID 25 (L): H 8.218 8.218 7.860 0.358 RESID 26 (T): N 106.988 106.988 109.459 -2.471 RESID 26 (T): HA 4.230 4.230 4.236 -0.006 RESID 26 (T): C 171.429 171.429 175.664 -4.235 RESID 26 (T): CA 60.631 60.631 62.964 -2.333 RESID 26 (T): CB 68.296 68.296 68.748 -0.452 RESID 26 (T): H 7.791 7.791 7.731 0.060 RESID 27 (T): N 121.441 121.441 119.477 1.964 RESID 27 (T): HA 3.976 3.976 4.049 -0.073 RESID 27 (T): C 175.121 175.121 176.012 -0.891 RESID 27 (T): CA 68.900 68.900 66.356 2.543 RESID 27 (T): CB 65.100 65.100 68.460 -3.360 RESID 27 (T): H 7.370 7.370 8.134 -0.764 RESID 28 (C): N 121.174 121.174 116.647 4.527 RESID 28 (C): HA 4.010 4.010 4.517 -0.507 RESID 28 (C): C 174.930 174.930 175.245 -0.315 RESID 28 (C): CA 59.809 59.809 58.746 1.063 RESID 28 (C): CB 31.757 31.757 26.115 5.642 RESID 28 (C): H 9.321 9.321 8.486 0.835 RESID 29 (R): N 115.643 115.643 119.103 -3.460 RESID 29 (R): HA 3.223 3.223 4.065 -0.842 RESID 29 (R): C 177.619 177.619 174.799 2.820 RESID 29 (R): CA 52.830 52.830 56.149 -3.319 RESID 29 (R): CB 31.268 31.268 30.610 0.658 RESID 29 (R): H 7.880 7.880 8.235 -0.355 RESID 30 (N): N 113.854 113.854 115.080 -1.226 RESID 30 (N): HA 4.586 4.586 4.594 -0.008 RESID 30 (N): C 174.972 174.972 175.406 -0.434 RESID 30 (N): CA 51.476 51.476 51.334 0.142 RESID 30 (N): CB 41.353 41.353 40.380 0.973 RESID 30 (N): H 6.816 6.816 7.301 -0.485 RESID 31 (S): N 113.788 113.788 114.296 -0.508 RESID 31 (S): HA 4.172 4.172 4.399 -0.227 RESID 31 (S): C 174.820 174.820 174.713 0.107 RESID 31 (S): CA 61.080 61.080 60.095 0.985 RESID 31 (S): CB 63.425 63.425 62.828 0.597 RESID 31 (S): H 8.873 8.873 8.664 0.209 RESID 32 (R): N 119.696 119.696 118.721 0.975 RESID 32 (R): HA 4.207 4.207 4.381 -0.174 RESID 32 (R): C 175.482 175.482 176.118 -0.636 RESID 32 (R): CA 57.018 57.018 55.312 1.706 RESID 32 (R): CB 29.732 29.732 30.002 -0.270 RESID 32 (R): H 8.104 8.104 8.303 -0.199 RESID 33 (C): N 123.061 123.061 122.342 0.719 RESID 33 (C): HA 4.687 4.687 5.059 -0.372 RESID 33 (C): C 173.064 173.064 173.551 -0.487 RESID 33 (C): CA 55.700 55.700 55.737 -0.037 RESID 33 (C): CB 31.954 31.954 28.606 3.348 RESID 33 (C): H 7.766 7.766 7.679 0.087 RESID 34 (P): HA 4.292 4.292 4.275 0.017 RESID 34 (P): CA 64.266 64.266 65.290 -1.024 RESID 34 (P): CB 32.158 32.158 31.669 0.489 RESID 35 (C): N 129.050 129.050 116.099 12.951 RESID 35 (C): HA 3.630 3.630 4.157 -0.527 RESID 35 (C): C 171.254 171.254 176.762 -5.508 RESID 35 (C): CA 62.585 62.585 63.368 -0.783 RESID 35 (C): CB 29.247 29.247 25.639 3.608 RESID 35 (C): H 8.368 8.368 8.205 0.163 RESID 36 (Y): N 124.364 124.364 121.705 2.659 RESID 36 (Y): HA 4.060 4.060 3.918 0.142 RESID 36 (Y): C 172.650 172.650 177.773 -5.123 RESID 36 (Y): CA 62.121 62.121 61.294 0.827 RESID 36 (Y): CB 37.921 37.921 38.217 -0.296 RESID 36 (Y): H 8.197 8.197 7.661 0.536 RESID 37 (K): N 117.214 117.214 118.826 -1.612 RESID 37 (K): HA 3.779 3.779 3.877 -0.098 RESID 37 (K): C 172.650 172.650 177.750 -5.100 RESID 37 (K): CA 58.396 58.396 58.382 0.014 RESID 37 (K): CB 32.632 32.632 32.270 0.362 RESID 37 (K): H 8.441 8.441 7.937 0.504 RESID 38 (S): N 109.671 109.671 113.034 -3.363 RESID 38 (S): HA 4.348 4.348 4.526 -0.178 RESID 38 (S): C 173.566 173.566 173.382 0.184 RESID 38 (S): CA 56.469 56.469 58.518 -2.049 RESID 38 (S): CB 63.461 63.461 63.581 -0.120 RESID 38 (S): H 7.180 7.180 7.663 -0.483 RESID 39 (Y): N 116.096 116.096 116.085 0.011 RESID 39 (Y): HA 3.087 3.087 3.484 -0.397 RESID 39 (Y): C 176.728 176.728 174.812 1.916 RESID 39 (Y): CA 58.616 58.616 59.214 -0.598 RESID 39 (Y): CB 34.550 34.550 35.197 -0.647 RESID 39 (Y): H 7.410 7.410 7.121 0.289 RESID 40 (N): N 116.549 116.549 117.287 -0.738 RESID 40 (N): HA 5.003 5.003 5.115 -0.112 RESID 40 (N): C 176.083 176.083 173.918 2.165 RESID 40 (N): CA 52.144 52.144 52.165 -0.021 RESID 40 (N): CB 43.554 43.554 42.866 0.688 RESID 40 (N): H 8.257 8.257 8.132 0.125 RESID 41 (S): N 115.071 115.071 115.123 -0.052 RESID 41 (S): HA 4.477 4.477 4.717 -0.240 RESID 41 (S): C 174.850 174.850 175.355 -0.505 RESID 41 (S): CA 57.625 57.625 57.884 -0.259 RESID 41 (S): CB 65.000 65.000 64.424 0.576 RESID 41 (S): H 8.720 8.720 8.426 0.294 RESID 42 (C): N 115.950 115.950 122.450 -6.500 RESID 42 (C): HA 5.680 5.680 4.618 1.062 RESID 42 (C): C 174.850 174.850 175.055 -0.205 RESID 42 (C): CA 59.784 59.784 58.689 1.095 RESID 42 (C): CB 31.948 31.948 24.586 7.362 RESID 42 (C): H 8.696 8.696 8.967 -0.271 RESID 43 (A): N 124.417 124.417 127.309 -2.892 RESID 43 (A): HA 4.217 4.217 4.478 -0.261 RESID 43 (A): C 173.572 173.572 177.639 -4.067 RESID 43 (A): CA 54.329 54.329 51.770 2.559 RESID 43 (A): CB 17.835 17.835 18.332 -0.497 RESID 43 (A): H 8.002 8.002 8.015 -0.013 RESID 44 (G): N 113.524 113.524 112.056 1.468 RESID 44 (G): C 170.263 170.263 173.997 -3.734 RESID 44 (G): CA 45.717 45.717 44.864 0.853 RESID 44 (G): H 8.932 8.932 8.753 0.179 RESID 45 (C): N 120.184 120.184 117.968 2.216 RESID 45 (C): HA 4.076 4.076 4.533 -0.457 RESID 45 (C): C 170.263 170.263 174.716 -4.453 RESID 45 (C): CA 61.886 61.886 57.675 4.211 RESID 45 (C): CB 33.622 33.622 29.482 4.140 RESID 45 (C): H 7.641 7.641 7.900 -0.259 RESID 46 (H): N 118.156 118.156 119.570 -1.414 RESID 46 (H): HA 5.050 5.050 4.836 0.214 RESID 46 (H): C 174.223 174.223 174.412 -0.189 RESID 46 (H): CA 54.489 54.489 55.784 -1.295 RESID 46 (H): CB 29.688 29.688 29.724 -0.036 RESID 46 (H): H 8.234 8.234 9.190 -0.956 RESID 47 (C): N 118.354 118.354 117.066 1.288 RESID 47 (C): HA 4.822 4.822 5.046 -0.224 RESID 47 (C): C 176.296 176.296 174.464 1.832 RESID 47 (C): CA 55.596 55.596 56.085 -0.489 RESID 47 (C): CB 33.238 33.238 27.694 5.544 RESID 47 (C): H 7.403 7.403 7.803 -0.400 RESID 48 (V): N 118.968 118.968 124.226 -5.258 RESID 48 (V): HA 4.231 4.231 4.223 0.008 RESID 48 (V): C 174.265 174.265 176.015 -1.750 RESID 48 (V): CA 61.231 61.231 61.492 -0.261 RESID 48 (V): CB 34.698 34.698 33.081 1.617 RESID 48 (V): H 8.205 8.205 8.833 -0.628 RESID 49 (G): N 115.726 115.726 115.114 0.612 RESID 49 (G): C 174.223 174.223 174.029 0.194 RESID 49 (G): CA 46.113 46.113 45.026 1.087 RESID 49 (G): H 8.634 8.634 8.528 0.106 RESID 50 (C): N 119.917 119.917 120.019 -0.102 RESID 50 (C): HA 3.157 3.157 4.414 -1.257 RESID 50 (C): C 173.428 173.428 174.739 -1.311 RESID 50 (C): CA 63.346 63.346 58.783 4.563 RESID 50 (C): CB 33.126 33.126 26.363 6.763 RESID 50 (C): H 7.670 7.670 8.369 -0.699 RESID 51 (K): N 128.057 128.057 130.267 -2.210 RESID 51 (K): HA 4.598 4.598 4.435 0.163 RESID 51 (K): C 171.776 171.776 174.474 -2.698 RESID 51 (K): CA 54.036 54.036 54.849 -0.812 RESID 51 (K): CB 31.725 31.725 32.638 -0.913 RESID 51 (K): H 7.934 7.934 8.215 -0.281 RESID 52 (N): N 125.259 125.259 122.276 2.983 RESID 52 (N): HA 4.767 4.767 5.028 -0.261 RESID 52 (N): C 171.776 171.776 174.194 -2.418 RESID 52 (N): CA 52.250 52.250 49.539 2.711 RESID 52 (N): CB 39.520 39.520 39.984 -0.464 RESID 52 (N): H 9.076 9.076 8.276 0.800 RESID 53 (P): HA 4.463 4.463 4.384 0.079 RESID 53 (P): CA 63.131 63.131 63.748 -0.617 RESID 53 (P): CB 32.331 32.331 32.328 0.003 RESID 54 (H): N 121.186 121.186 120.759 0.427 RESID 54 (H): HA 4.514 4.514 4.643 -0.129 RESID 54 (H): C 172.204 172.204 173.799 -1.595 RESID 54 (H): CA 56.304 56.304 55.417 0.887 RESID 54 (H): CB 27.908 27.908 28.294 -0.386 RESID 54 (H): H 8.236 8.236 8.750 -0.514 RESID 55 (K): N 123.556 123.556 123.808 -0.252 RESID 55 (K): HA 4.461 4.461 4.461 -0.000 RESID 55 (K): C 175.066 175.066 176.411 -1.345 RESID 55 (K): CA 55.320 55.320 54.462 0.858 RESID 55 (K): CB 34.106 34.106 33.624 0.482 RESID 55 (K): H 8.470 8.470 7.694 0.776 RESID 56 (E): N 121.100 121.100 124.454 -3.354 RESID 56 (E): HA 4.351 4.351 4.273 0.078 RESID 56 (E): C 173.210 173.210 175.941 -2.731 RESID 56 (E): CA 56.363 56.363 56.320 0.043 RESID 56 (E): CB 30.623 30.623 29.674 0.949 RESID 56 (E): H 8.523 8.523 8.450 0.073 RESID 57 (D): N 121.579 121.579 125.781 -4.202 RESID 57 (D): HA 4.669 4.669 4.634 0.035 RESID 57 (D): C 173.845 173.845 175.415 -1.570 RESID 57 (D): CA 54.291 54.291 55.088 -0.797 RESID 57 (D): CB 41.452 41.452 40.330 1.122 RESID 57 (D): H 8.396 8.396 8.678 -0.282 RESID 58 (Y): N 120.844 120.844 126.994 -6.150 RESID 58 (Y): HA 4.517 4.517 4.659 -0.142 RESID 58 (Y): C 173.968 173.968 174.330 -0.362 RESID 58 (Y): CA 57.796 57.796 57.353 0.443 RESID 58 (Y): CB 38.958 38.958 38.890 0.068 RESID 58 (Y): H 8.176 8.176 8.140 0.036 N HA C CA CB H RESID 10 (P): ----- 0.003 ----- -0.295 -0.048 ----- RESID 11 (K): 0.313 -0.102 -1.602 1.128 -0.254 0.049 RESID 12 (P): ----- -0.058 -48.205 0.190 -0.342 ----- RESID 13 (K): 0.090 0.585 -1.741 -0.202 0.428 0.003 RESID 14 (C): 9.026 0.310 -0.400 -0.057 3.188 1.925 RESID 15 (R): -1.054 -0.419 -0.101 -0.937 0.075 0.160 RESID 16 (C): 3.419 -0.682 -1.747 -0.281 7.544 -1.060 RESID 17 (G): -7.141 ----- -1.331 -0.323 ----- -0.363 RESID 18 (I): -4.097 -0.235 -2.552 0.612 0.777 -0.518 RESID 19 (S): 3.245 -0.168 -1.726 0.867 -2.297 0.033 RESID 20 (G): 0.537 ----- -0.946 -0.385 ----- -0.312 RESID 21 (S): -4.406 -0.080 2.318 0.420 -0.330 0.090 RESID 22 (S): -4.292 -0.107 1.351 -0.771 -0.316 -0.133 RESID 23 (N): -3.195 -0.200 0.437 1.142 -2.384 0.156 RESID 24 (T): -0.063 -0.235 -2.577 -2.964 -1.069 -0.219 RESID 25 (L): 2.162 -0.326 -3.671 -0.338 0.136 0.358 RESID 26 (T): -2.471 -0.006 -4.235 -2.333 -0.452 0.060 RESID 27 (T): 1.964 -0.073 -0.891 2.543 -3.360 -0.764 RESID 28 (C): 4.527 -0.507 -0.315 1.063 5.642 0.835 RESID 29 (R): -3.460 -0.842 2.820 -3.319 0.658 -0.355 RESID 30 (N): -1.226 -0.008 -0.434 0.142 0.973 -0.485 RESID 31 (S): -0.508 -0.227 0.107 0.985 0.597 0.209 RESID 32 (R): 0.975 -0.174 -0.636 1.706 -0.270 -0.199 RESID 33 (C): 0.719 -0.372 -0.487 -0.037 3.348 0.087 RESID 34 (P): ----- 0.017 ----- -1.024 0.489 ----- RESID 35 (C): 12.951 -0.527 -5.508 -0.783 3.608 0.163 RESID 36 (Y): 2.659 0.142 -5.123 0.827 -0.296 0.536 RESID 37 (K): -1.612 -0.098 -5.100 0.014 0.362 0.504 RESID 38 (S): -3.363 -0.178 0.184 -2.049 -0.120 -0.483 RESID 39 (Y): 0.011 -0.397 1.916 -0.598 -0.647 0.289 RESID 40 (N): -0.738 -0.112 2.165 -0.021 0.688 0.125 RESID 41 (S): -0.052 -0.240 -0.505 -0.259 0.576 0.294 RESID 42 (C): -6.500 1.062 -0.205 1.095 7.362 -0.271 RESID 43 (A): -2.892 -0.261 -4.067 2.559 -0.497 -0.013 RESID 44 (G): 1.468 ----- -3.734 0.853 ----- 0.179 RESID 45 (C): 2.216 -0.457 -4.453 4.211 4.140 -0.259 RESID 46 (H): -1.414 0.214 -0.189 -1.295 -0.036 -0.956 RESID 47 (C): 1.288 -0.224 1.832 -0.489 5.544 -0.400 RESID 48 (V): -5.258 0.008 -1.750 -0.261 1.617 -0.628 RESID 49 (G): 0.612 ----- 0.194 1.087 ----- 0.106 RESID 50 (C): -0.102 -1.257 -1.311 4.563 6.763 -0.699 RESID 51 (K): -2.210 0.163 -2.698 -0.812 -0.913 -0.281 RESID 52 (N): 2.983 -0.261 -2.418 2.711 -0.464 0.800 RESID 53 (P): ----- 0.079 ----- -0.617 0.003 ----- RESID 54 (H): 0.427 -0.129 -1.595 0.887 -0.386 -0.514 RESID 55 (K): -0.252 -0.000 -1.345 0.858 0.482 0.776 RESID 56 (E): -3.354 0.078 -2.731 0.043 0.949 0.073 RESID 57 (D): -4.202 0.035 -1.570 -0.797 1.122 -0.282 RESID 58 (Y): -6.150 -0.142 -0.362 0.443 0.068 0.036 DATA CS_STAT_INFO N RMS: 3.744 ppm Count: 45 Average Difference: 0.409 +/- 3.763 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 54 Average Difference: 0.071 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 7.485 ppm Count: 46 Average Difference: 2.281 +/- 7.208 ppm DATA CS_STAT_INFO CA RMS: 1.489 ppm Count: 50 Average Difference: -0.186 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 2.581 ppm Count: 46 Average Difference: -0.908 +/- 2.443 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 45 Average Difference: 0.030 +/- 0.524 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.699 0.084 RESID 9 (P): CA 61.807 61.807 62.497 -0.690 RESID 9 (P): CB 30.791 30.791 31.258 -0.467 RESID 10 (P): HA 4.403 4.403 4.486 -0.083 RESID 10 (P): CA 62.734 62.734 62.853 -0.119 RESID 10 (P): CB 31.888 31.888 32.439 -0.551 RESID 11 (K): N 124.307 124.307 122.631 1.676 RESID 11 (K): HA 4.515 4.515 4.529 -0.014 RESID 11 (K): C 173.272 173.272 175.204 -1.932 RESID 11 (K): CA 54.281 54.281 53.960 0.321 RESID 11 (K): CB 31.920 31.920 31.883 0.037 RESID 11 (K): H 8.380 8.380 8.177 0.203 RESID 12 (P): HA 4.436 4.436 4.317 0.119 RESID 12 (P): C 127.380 127.380 175.964 -48.584 RESID 12 (P): CA 62.793 62.793 62.955 -0.162 RESID 12 (P): CB 32.082 32.082 32.246 -0.164 RESID 13 (K): N 118.851 118.851 119.810 -0.959 RESID 13 (K): HA 5.147 5.147 4.594 0.553 RESID 13 (K): C 173.408 173.408 175.730 -2.322 RESID 13 (K): CA 54.457 54.457 54.659 -0.202 RESID 13 (K): CB 34.841 34.841 35.587 -0.746 RESID 13 (K): H 8.064 8.064 8.294 -0.230 RESID 14 (C): N 127.385 127.385 117.508 9.877 RESID 14 (C): HA 5.228 5.228 5.075 0.153 RESID 14 (C): C 173.408 173.408 173.988 -0.580 RESID 14 (C): CA 56.592 56.592 56.292 0.300 RESID 14 (C): CB 34.861 34.861 31.815 3.046 RESID 14 (C): H 9.943 9.943 8.491 1.452 RESID 15 (R): N 117.940 117.940 118.869 -0.929 RESID 15 (R): HA 4.346 4.346 4.771 -0.425 RESID 15 (R): C 175.808 175.808 176.008 -0.200 RESID 15 (R): CA 54.371 54.371 54.895 -0.524 RESID 15 (R): CB 30.731 30.731 30.896 -0.165 RESID 15 (R): H 8.835 8.835 8.779 0.056 RESID 16 (C): N 122.323 122.323 117.991 4.332 RESID 16 (C): HA 4.024 4.024 4.399 -0.375 RESID 16 (C): C 174.360 174.360 176.444 -2.084 RESID 16 (C): CA 60.239 60.239 61.063 -0.824 RESID 16 (C): CB 32.451 32.451 26.514 5.938 RESID 16 (C): H 7.433 7.433 8.261 -0.828 RESID 17 (G): N 108.065 108.065 115.022 -6.957 RESID 17 (G): C 174.518 174.518 175.034 -0.516 RESID 17 (G): CA 45.560 45.560 46.102 -0.542 RESID 17 (G): H 8.788 8.788 8.986 -0.198 RESID 18 (I): N 118.990 118.990 121.044 -2.054 RESID 18 (I): HA 3.977 3.977 4.167 -0.190 RESID 18 (I): C 173.820 173.820 175.723 -1.903 RESID 18 (I): CA 63.590 63.590 62.543 1.047 RESID 18 (I): CB 38.724 38.724 39.045 -0.321 RESID 18 (I): H 7.557 7.557 7.830 -0.273 RESID 19 (S): N 116.128 116.128 114.748 1.380 RESID 19 (S): HA 4.510 4.510 4.683 -0.173 RESID 19 (S): C 172.948 172.948 173.631 -0.683 RESID 19 (S): CA 58.200 58.200 58.176 0.024 RESID 19 (S): CB 63.800 63.800 65.761 -1.962 RESID 19 (S): H 8.418 8.418 8.155 0.263 RESID 20 (G): N 110.984 110.984 113.662 -2.678 RESID 20 (G): C 172.948 172.948 172.634 0.314 RESID 20 (G): CA 45.398 45.398 46.117 -0.719 RESID 20 (G): H 8.243 8.243 8.318 -0.075 RESID 21 (S): N 114.951 114.951 113.442 1.509 RESID 21 (S): HA 4.535 4.535 4.599 -0.064 RESID 21 (S): C 175.376 175.376 173.171 2.205 RESID 21 (S): CA 57.930 57.930 57.024 0.906 RESID 21 (S): CB 64.080 64.080 65.537 -1.457 RESID 21 (S): H 8.250 8.250 7.709 0.541 RESID 22 (S): N 118.334 118.334 117.045 1.289 RESID 22 (S): HA 4.449 4.449 4.591 -0.142 RESID 22 (S): C 174.863 174.863 173.624 1.239 RESID 22 (S): CA 57.767 57.767 57.965 -0.198 RESID 22 (S): CB 63.598 63.598 62.732 0.866 RESID 22 (S): H 8.427 8.427 8.543 -0.116 RESID 23 (N): N 120.784 120.784 124.545 -3.761 RESID 23 (N): HA 4.810 4.810 4.925 -0.115 RESID 23 (N): C 175.364 175.364 174.540 0.824 RESID 23 (N): CA 53.174 53.174 52.855 0.319 RESID 23 (N): CB 38.467 38.467 40.894 -2.427 RESID 23 (N): H 8.453 8.453 7.729 0.724 RESID 24 (T): N 115.660 115.660 114.592 1.068 RESID 24 (T): HA 4.346 4.346 4.429 -0.083 RESID 24 (T): C 173.428 173.428 175.162 -1.734 RESID 24 (T): CA 62.126 62.126 63.115 -0.990 RESID 24 (T): CB 68.777 68.777 69.409 -0.632 RESID 24 (T): H 8.417 8.417 8.519 -0.102 RESID 25 (L): N 121.190 121.190 115.902 5.288 RESID 25 (L): HA 4.294 4.294 4.974 -0.680 RESID 25 (L): C 173.951 173.951 176.852 -2.901 RESID 25 (L): CA 56.248 56.248 55.843 0.406 RESID 25 (L): CB 42.307 42.307 43.171 -0.864 RESID 25 (L): H 8.218 8.218 8.441 -0.223 RESID 26 (T): N 106.988 106.988 114.628 -7.640 RESID 26 (T): HA 4.230 4.230 4.299 -0.069 RESID 26 (T): C 171.429 171.429 174.865 -3.436 RESID 26 (T): CA 60.631 60.631 63.569 -2.938 RESID 26 (T): CB 68.296 68.296 68.416 -0.120 RESID 26 (T): H 7.791 7.791 8.405 -0.614 RESID 27 (T): N 121.441 121.441 117.717 3.724 RESID 27 (T): HA 3.976 3.976 4.019 -0.043 RESID 27 (T): C 175.121 175.121 176.161 -1.040 RESID 27 (T): CA 68.900 68.900 65.543 3.357 RESID 27 (T): CB 65.100 65.100 68.853 -3.753 RESID 27 (T): H 7.370 7.370 7.966 -0.596 RESID 28 (C): N 121.174 121.174 116.020 5.154 RESID 28 (C): HA 4.010 4.010 4.522 -0.512 RESID 28 (C): C 174.930 174.930 175.501 -0.571 RESID 28 (C): CA 59.809 59.809 58.939 0.870 RESID 28 (C): CB 31.757 31.757 26.012 5.745 RESID 28 (C): H 9.321 9.321 8.404 0.917 RESID 29 (R): N 115.643 115.643 118.980 -3.337 RESID 29 (R): HA 3.223 3.223 4.190 -0.967 RESID 29 (R): C 177.619 177.619 174.515 3.104 RESID 29 (R): CA 52.830 52.830 56.183 -3.353 RESID 29 (R): CB 31.268 31.268 30.095 1.173 RESID 29 (R): H 7.880 7.880 8.350 -0.470 RESID 30 (N): N 113.854 113.854 115.421 -1.567 RESID 30 (N): HA 4.586 4.586 4.468 0.118 RESID 30 (N): C 174.972 174.972 175.167 -0.195 RESID 30 (N): CA 51.476 51.476 51.466 0.010 RESID 30 (N): CB 41.353 41.353 40.497 0.856 RESID 30 (N): H 6.816 6.816 7.236 -0.420 RESID 31 (S): N 113.788 113.788 114.045 -0.257 RESID 31 (S): HA 4.172 4.172 4.469 -0.297 RESID 31 (S): C 174.820 174.820 175.057 -0.237 RESID 31 (S): CA 61.080 61.080 60.475 0.605 RESID 31 (S): CB 63.425 63.425 62.889 0.536 RESID 31 (S): H 8.873 8.873 8.667 0.206 RESID 32 (R): N 119.696 119.696 120.141 -0.445 RESID 32 (R): HA 4.207 4.207 4.310 -0.103 RESID 32 (R): C 175.482 175.482 176.148 -0.666 RESID 32 (R): CA 57.018 57.018 56.587 0.430 RESID 32 (R): CB 29.732 29.732 30.508 -0.776 RESID 32 (R): H 8.104 8.104 8.049 0.055 RESID 33 (C): N 123.061 123.061 122.737 0.324 RESID 33 (C): HA 4.687 4.687 4.945 -0.258 RESID 33 (C): C 173.064 173.064 173.882 -0.818 RESID 33 (C): CA 55.700 55.700 55.914 -0.214 RESID 33 (C): CB 31.954 31.954 27.945 4.009 RESID 33 (C): H 7.766 7.766 7.647 0.119 RESID 34 (P): HA 4.292 4.292 4.259 0.033 RESID 34 (P): CA 64.266 64.266 65.228 -0.962 RESID 34 (P): CB 32.158 32.158 31.561 0.597 RESID 35 (C): N 129.050 129.050 116.022 13.028 RESID 35 (C): HA 3.630 3.630 4.188 -0.558 RESID 35 (C): C 171.254 171.254 176.822 -5.568 RESID 35 (C): CA 62.585 62.585 63.532 -0.947 RESID 35 (C): CB 29.247 29.247 25.952 3.295 RESID 35 (C): H 8.368 8.368 7.981 0.387 RESID 36 (Y): N 124.364 124.364 121.779 2.585 RESID 36 (Y): HA 4.060 4.060 3.965 0.095 RESID 36 (Y): C 172.650 172.650 178.047 -5.397 RESID 36 (Y): CA 62.121 62.121 61.406 0.715 RESID 36 (Y): CB 37.921 37.921 38.298 -0.377 RESID 36 (Y): H 8.197 8.197 7.754 0.443 RESID 37 (K): N 117.214 117.214 118.240 -1.026 RESID 37 (K): HA 3.779 3.779 3.961 -0.182 RESID 37 (K): C 172.650 172.650 177.029 -4.379 RESID 37 (K): CA 58.396 58.396 58.610 -0.214 RESID 37 (K): CB 32.632 32.632 32.472 0.160 RESID 37 (K): H 8.441 8.441 8.467 -0.026 RESID 38 (S): N 109.671 109.671 113.308 -3.637 RESID 38 (S): HA 4.348 4.348 4.551 -0.203 RESID 38 (S): C 173.566 173.566 173.365 0.201 RESID 38 (S): CA 56.469 56.469 58.008 -1.539 RESID 38 (S): CB 63.461 63.461 63.923 -0.462 RESID 38 (S): H 7.180 7.180 7.454 -0.274 RESID 39 (Y): N 116.096 116.096 114.677 1.419 RESID 39 (Y): HA 3.087 3.087 3.454 -0.367 RESID 39 (Y): C 176.728 176.728 173.872 2.856 RESID 39 (Y): CA 58.616 58.616 59.230 -0.614 RESID 39 (Y): CB 34.550 34.550 34.890 -0.340 RESID 39 (Y): H 7.410 7.410 7.370 0.040 RESID 40 (N): N 116.549 116.549 116.036 0.513 RESID 40 (N): HA 5.003 5.003 4.978 0.025 RESID 40 (N): C 176.083 176.083 174.499 1.584 RESID 40 (N): CA 52.144 52.144 52.383 -0.239 RESID 40 (N): CB 43.554 43.554 41.968 1.586 RESID 40 (N): H 8.257 8.257 7.875 0.382 RESID 41 (S): N 115.071 115.071 114.278 0.793 RESID 41 (S): HA 4.477 4.477 4.854 -0.377 RESID 41 (S): C 174.850 174.850 175.063 -0.213 RESID 41 (S): CA 57.625 57.625 57.738 -0.113 RESID 41 (S): CB 65.000 65.000 65.008 -0.008 RESID 41 (S): H 8.720 8.720 8.265 0.455 RESID 42 (C): N 115.950 115.950 122.096 -6.146 RESID 42 (C): HA 5.680 5.680 4.658 1.022 RESID 42 (C): C 174.850 174.850 174.993 -0.143 RESID 42 (C): CA 59.784 59.784 58.060 1.724 RESID 42 (C): CB 31.948 31.948 24.708 7.240 RESID 42 (C): H 8.696 8.696 8.970 -0.274 RESID 43 (A): N 124.417 124.417 126.960 -2.543 RESID 43 (A): HA 4.217 4.217 4.493 -0.276 RESID 43 (A): C 173.572 173.572 177.511 -3.939 RESID 43 (A): CA 54.329 54.329 51.708 2.621 RESID 43 (A): CB 17.835 17.835 19.216 -1.381 RESID 43 (A): H 8.002 8.002 7.799 0.203 RESID 44 (G): N 113.524 113.524 111.378 2.146 RESID 44 (G): C 170.263 170.263 173.849 -3.586 RESID 44 (G): CA 45.717 45.717 45.000 0.717 RESID 44 (G): H 8.932 8.932 8.707 0.225 RESID 45 (C): N 120.184 120.184 117.528 2.656 RESID 45 (C): HA 4.076 4.076 4.483 -0.407 RESID 45 (C): C 170.263 170.263 174.844 -4.581 RESID 45 (C): CA 61.886 61.886 57.533 4.353 RESID 45 (C): CB 33.622 33.622 29.506 4.116 RESID 45 (C): H 7.641 7.641 7.735 -0.094 RESID 46 (H): N 118.156 118.156 119.028 -0.872 RESID 46 (H): HA 5.050 5.050 4.768 0.282 RESID 46 (H): C 174.223 174.223 175.373 -1.150 RESID 46 (H): CA 54.489 54.489 55.709 -1.220 RESID 46 (H): CB 29.688 29.688 29.537 0.151 RESID 46 (H): H 8.234 8.234 8.690 -0.456 RESID 47 (C): N 118.354 118.354 117.771 0.583 RESID 47 (C): HA 4.822 4.822 4.859 -0.037 RESID 47 (C): C 176.296 176.296 175.044 1.252 RESID 47 (C): CA 55.596 55.596 57.159 -1.563 RESID 47 (C): CB 33.238 33.238 27.696 5.542 RESID 47 (C): H 7.403 7.403 7.914 -0.511 RESID 48 (V): N 118.968 118.968 123.613 -4.645 RESID 48 (V): HA 4.231 4.231 4.255 -0.024 RESID 48 (V): C 174.265 174.265 176.386 -2.121 RESID 48 (V): CA 61.231 61.231 61.561 -0.330 RESID 48 (V): CB 34.698 34.698 32.820 1.878 RESID 48 (V): H 8.205 8.205 8.924 -0.719 RESID 49 (G): N 115.726 115.726 114.627 1.099 RESID 49 (G): C 174.223 174.223 174.023 0.200 RESID 49 (G): CA 46.113 46.113 45.305 0.808 RESID 49 (G): H 8.634 8.634 8.585 0.049 RESID 50 (C): N 119.917 119.917 119.861 0.056 RESID 50 (C): HA 3.157 3.157 4.440 -1.283 RESID 50 (C): C 173.428 173.428 174.675 -1.247 RESID 50 (C): CA 63.346 63.346 57.956 5.390 RESID 50 (C): CB 33.126 33.126 26.274 6.852 RESID 50 (C): H 7.670 7.670 8.326 -0.656 RESID 51 (K): N 128.057 128.057 130.140 -2.083 RESID 51 (K): HA 4.598 4.598 4.409 0.189 RESID 51 (K): C 171.776 171.776 174.779 -3.003 RESID 51 (K): CA 54.036 54.036 54.738 -0.702 RESID 51 (K): CB 31.725 31.725 32.542 -0.817 RESID 51 (K): H 7.934 7.934 8.191 -0.257 RESID 52 (N): N 125.259 125.259 123.297 1.962 RESID 52 (N): HA 4.767 4.767 5.145 -0.378 RESID 52 (N): C 171.776 171.776 173.962 -2.186 RESID 52 (N): CA 52.250 52.250 49.990 2.260 RESID 52 (N): CB 39.520 39.520 39.814 -0.294 RESID 52 (N): H 9.076 9.076 8.310 0.766 RESID 53 (P): HA 4.463 4.463 4.300 0.163 RESID 53 (P): CA 63.131 63.131 64.172 -1.041 RESID 53 (P): CB 32.331 32.331 32.133 0.198 RESID 54 (H): N 121.186 121.186 118.841 2.345 RESID 54 (H): HA 4.514 4.514 4.620 -0.106 RESID 54 (H): C 172.204 172.204 174.573 -2.369 RESID 54 (H): CA 56.304 56.304 55.371 0.933 RESID 54 (H): CB 27.908 27.908 28.930 -1.022 RESID 54 (H): H 8.236 8.236 8.764 -0.528 RESID 55 (K): N 123.556 123.556 126.177 -2.621 RESID 55 (K): HA 4.461 4.461 4.492 -0.031 RESID 55 (K): C 175.066 175.066 175.765 -0.699 RESID 55 (K): CA 55.320 55.320 54.904 0.416 RESID 55 (K): CB 34.106 34.106 31.953 2.152 RESID 55 (K): H 8.470 8.470 8.114 0.356 RESID 56 (E): N 121.100 121.100 127.152 -6.052 RESID 56 (E): HA 4.351 4.351 4.384 -0.033 RESID 56 (E): C 173.210 173.210 174.924 -1.714 RESID 56 (E): CA 56.363 56.363 56.065 0.298 RESID 56 (E): CB 30.623 30.623 29.537 1.086 RESID 56 (E): H 8.523 8.523 8.464 0.059 RESID 57 (D): N 121.579 121.579 123.647 -2.068 RESID 57 (D): HA 4.669 4.669 4.594 0.075 RESID 57 (D): C 173.845 173.845 174.870 -1.025 RESID 57 (D): CA 54.291 54.291 54.029 0.262 RESID 57 (D): CB 41.452 41.452 42.801 -1.349 RESID 57 (D): H 8.396 8.396 7.905 0.491 RESID 58 (Y): N 120.844 120.844 122.826 -1.982 RESID 58 (Y): HA 4.517 4.517 4.627 -0.110 RESID 58 (Y): C 173.968 173.968 174.459 -0.491 RESID 58 (Y): CA 57.796 57.796 57.404 0.392 RESID 58 (Y): CB 38.958 38.958 36.748 2.211 RESID 58 (Y): H 8.176 8.176 8.132 0.044 N HA C CA CB H RESID 10 (P): ----- -0.083 ----- -0.119 -0.551 ----- RESID 11 (K): 1.676 -0.014 -1.932 0.321 0.037 0.203 RESID 12 (P): ----- 0.119 -48.584 -0.162 -0.164 ----- RESID 13 (K): -0.959 0.553 -2.322 -0.202 -0.746 -0.230 RESID 14 (C): 9.877 0.153 -0.580 0.300 3.046 1.452 RESID 15 (R): -0.929 -0.425 -0.200 -0.524 -0.165 0.056 RESID 16 (C): 4.332 -0.375 -2.084 -0.824 5.938 -0.828 RESID 17 (G): -6.957 ----- -0.516 -0.542 ----- -0.198 RESID 18 (I): -2.054 -0.190 -1.903 1.047 -0.321 -0.273 RESID 19 (S): 1.380 -0.173 -0.683 0.024 -1.962 0.263 RESID 20 (G): -2.678 ----- 0.314 -0.719 ----- -0.075 RESID 21 (S): 1.509 -0.064 2.205 0.906 -1.457 0.541 RESID 22 (S): 1.289 -0.142 1.239 -0.198 0.866 -0.116 RESID 23 (N): -3.761 -0.115 0.824 0.319 -2.427 0.724 RESID 24 (T): 1.068 -0.083 -1.734 -0.990 -0.632 -0.102 RESID 25 (L): 5.288 -0.680 -2.901 0.406 -0.864 -0.223 RESID 26 (T): -7.640 -0.069 -3.436 -2.938 -0.120 -0.614 RESID 27 (T): 3.724 -0.043 -1.040 3.357 -3.753 -0.596 RESID 28 (C): 5.154 -0.512 -0.571 0.870 5.745 0.917 RESID 29 (R): -3.337 -0.967 3.104 -3.353 1.173 -0.470 RESID 30 (N): -1.567 0.118 -0.195 0.010 0.856 -0.420 RESID 31 (S): -0.257 -0.297 -0.237 0.605 0.536 0.206 RESID 32 (R): -0.445 -0.103 -0.666 0.430 -0.776 0.055 RESID 33 (C): 0.324 -0.258 -0.818 -0.214 4.009 0.119 RESID 34 (P): ----- 0.033 ----- -0.962 0.597 ----- RESID 35 (C): 13.028 -0.558 -5.568 -0.947 3.295 0.387 RESID 36 (Y): 2.585 0.095 -5.397 0.715 -0.377 0.443 RESID 37 (K): -1.026 -0.182 -4.379 -0.214 0.160 -0.026 RESID 38 (S): -3.637 -0.203 0.201 -1.539 -0.462 -0.274 RESID 39 (Y): 1.419 -0.367 2.856 -0.614 -0.340 0.040 RESID 40 (N): 0.513 0.025 1.584 -0.239 1.586 0.382 RESID 41 (S): 0.793 -0.377 -0.213 -0.113 -0.008 0.455 RESID 42 (C): -6.146 1.022 -0.143 1.724 7.240 -0.274 RESID 43 (A): -2.543 -0.276 -3.939 2.621 -1.381 0.203 RESID 44 (G): 2.146 ----- -3.586 0.717 ----- 0.225 RESID 45 (C): 2.656 -0.407 -4.581 4.353 4.116 -0.094 RESID 46 (H): -0.872 0.282 -1.150 -1.220 0.151 -0.456 RESID 47 (C): 0.583 -0.037 1.252 -1.563 5.542 -0.511 RESID 48 (V): -4.645 -0.024 -2.121 -0.330 1.878 -0.719 RESID 49 (G): 1.099 ----- 0.200 0.808 ----- 0.049 RESID 50 (C): 0.056 -1.283 -1.247 5.390 6.852 -0.656 RESID 51 (K): -2.083 0.189 -3.003 -0.702 -0.817 -0.257 RESID 52 (N): 1.962 -0.378 -2.186 2.260 -0.294 0.766 RESID 53 (P): ----- 0.163 ----- -1.041 0.198 ----- RESID 54 (H): 2.345 -0.106 -2.369 0.933 -1.022 -0.528 RESID 55 (K): -2.621 -0.031 -0.699 0.416 2.152 0.356 RESID 56 (E): -6.052 -0.033 -1.714 0.298 1.086 0.059 RESID 57 (D): -2.068 0.075 -1.025 0.262 -1.349 0.491 RESID 58 (Y): -1.982 -0.110 -0.491 0.392 2.211 0.044 DATA CS_STAT_INFO N RMS: 3.891 ppm Count: 45 Average Difference: -0.012 +/- 3.935 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 54 Average Difference: 0.078 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 7.509 ppm Count: 46 Average Difference: 2.183 +/- 7.264 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 50 Average Difference: -0.170 +/- 1.519 ppm DATA CS_STAT_INFO CB RMS: 2.582 ppm Count: 46 Average Difference: -0.844 +/- 2.468 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 45 Average Difference: -0.011 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.702 0.081 RESID 9 (P): CA 61.807 61.807 62.106 -0.299 RESID 9 (P): CB 30.791 30.791 31.484 -0.693 RESID 10 (P): HA 4.403 4.403 4.408 -0.005 RESID 10 (P): CA 62.734 62.734 62.698 0.036 RESID 10 (P): CB 31.888 31.888 32.307 -0.419 RESID 11 (K): N 124.307 124.307 122.004 2.303 RESID 11 (K): HA 4.515 4.515 4.395 0.120 RESID 11 (K): C 173.272 173.272 175.154 -1.882 RESID 11 (K): CA 54.281 54.281 54.318 -0.037 RESID 11 (K): CB 31.920 31.920 31.783 0.137 RESID 11 (K): H 8.380 8.380 8.411 -0.031 RESID 12 (P): HA 4.436 4.436 4.390 0.046 RESID 12 (P): C 127.380 127.380 175.799 -48.419 RESID 12 (P): CA 62.793 62.793 62.738 0.055 RESID 12 (P): CB 32.082 32.082 32.368 -0.286 RESID 13 (K): N 118.851 118.851 121.022 -2.171 RESID 13 (K): HA 5.147 5.147 4.645 0.502 RESID 13 (K): C 173.408 173.408 175.748 -2.340 RESID 13 (K): CA 54.457 54.457 54.470 -0.013 RESID 13 (K): CB 34.841 34.841 33.762 1.079 RESID 13 (K): H 8.064 8.064 8.282 -0.218 RESID 14 (C): N 127.385 127.385 119.488 7.897 RESID 14 (C): HA 5.228 5.228 4.896 0.332 RESID 14 (C): C 173.408 173.408 174.055 -0.647 RESID 14 (C): CA 56.592 56.592 56.434 0.158 RESID 14 (C): CB 34.861 34.861 31.514 3.347 RESID 14 (C): H 9.943 9.943 8.551 1.392 RESID 15 (R): N 117.940 117.940 119.824 -1.884 RESID 15 (R): HA 4.346 4.346 4.687 -0.341 RESID 15 (R): C 175.808 175.808 175.862 -0.054 RESID 15 (R): CA 54.371 54.371 55.280 -0.909 RESID 15 (R): CB 30.731 30.731 30.472 0.259 RESID 15 (R): H 8.835 8.835 8.613 0.222 RESID 16 (C): N 122.323 122.323 118.019 4.304 RESID 16 (C): HA 4.024 4.024 4.890 -0.866 RESID 16 (C): C 174.360 174.360 176.382 -2.022 RESID 16 (C): CA 60.239 60.239 60.505 -0.266 RESID 16 (C): CB 32.451 32.451 25.709 6.742 RESID 16 (C): H 7.433 7.433 8.359 -0.926 RESID 17 (G): N 108.065 108.065 115.398 -7.333 RESID 17 (G): C 174.518 174.518 175.055 -0.537 RESID 17 (G): CA 45.560 45.560 45.954 -0.394 RESID 17 (G): H 8.788 8.788 9.041 -0.253 RESID 18 (I): N 118.990 118.990 122.175 -3.185 RESID 18 (I): HA 3.977 3.977 4.111 -0.134 RESID 18 (I): C 173.820 173.820 177.051 -3.231 RESID 18 (I): CA 63.590 63.590 63.689 -0.099 RESID 18 (I): CB 38.724 38.724 38.733 -0.009 RESID 18 (I): H 7.557 7.557 7.753 -0.196 RESID 19 (S): N 116.128 116.128 112.970 3.158 RESID 19 (S): HA 4.510 4.510 4.592 -0.082 RESID 19 (S): C 172.948 172.948 175.662 -2.714 RESID 19 (S): CA 58.200 58.200 58.884 -0.684 RESID 19 (S): CB 63.800 63.800 65.560 -1.760 RESID 19 (S): H 8.418 8.418 7.710 0.708 RESID 20 (G): N 110.984 110.984 110.378 0.606 RESID 20 (G): C 172.948 172.948 173.027 -0.079 RESID 20 (G): CA 45.398 45.398 44.975 0.423 RESID 20 (G): H 8.243 8.243 7.641 0.602 RESID 21 (S): N 114.951 114.951 115.787 -0.836 RESID 21 (S): HA 4.535 4.535 4.145 0.390 RESID 21 (S): C 175.376 175.376 174.801 0.575 RESID 21 (S): CA 57.930 57.930 58.801 -0.871 RESID 21 (S): CB 64.080 64.080 63.463 0.617 RESID 21 (S): H 8.250 8.250 8.533 -0.283 RESID 22 (S): N 118.334 118.334 118.998 -0.664 RESID 22 (S): HA 4.449 4.449 4.226 0.223 RESID 22 (S): C 174.863 174.863 175.238 -0.375 RESID 22 (S): CA 57.767 57.767 60.303 -2.535 RESID 22 (S): CB 63.598 63.598 63.727 -0.129 RESID 22 (S): H 8.427 8.427 8.760 -0.333 RESID 23 (N): N 120.784 120.784 121.064 -0.280 RESID 23 (N): HA 4.810 4.810 4.712 0.098 RESID 23 (N): C 175.364 175.364 175.152 0.212 RESID 23 (N): CA 53.174 53.174 54.107 -0.933 RESID 23 (N): CB 38.467 38.467 38.392 0.075 RESID 23 (N): H 8.453 8.453 8.167 0.286 RESID 24 (T): N 115.660 115.660 118.632 -2.972 RESID 24 (T): HA 4.346 4.346 4.262 0.084 RESID 24 (T): C 173.428 173.428 174.955 -1.527 RESID 24 (T): CA 62.126 62.126 64.482 -2.356 RESID 24 (T): CB 68.777 68.777 69.168 -0.392 RESID 24 (T): H 8.417 8.417 8.583 -0.166 RESID 25 (L): N 121.190 121.190 118.796 2.394 RESID 25 (L): HA 4.294 4.294 4.542 -0.248 RESID 25 (L): C 173.951 173.951 176.749 -2.798 RESID 25 (L): CA 56.248 56.248 55.889 0.360 RESID 25 (L): CB 42.307 42.307 42.525 -0.218 RESID 25 (L): H 8.218 8.218 7.728 0.490 RESID 26 (T): N 106.988 106.988 113.975 -6.987 RESID 26 (T): HA 4.230 4.230 4.485 -0.255 RESID 26 (T): C 171.429 171.429 175.982 -4.553 RESID 26 (T): CA 60.631 60.631 61.911 -1.280 RESID 26 (T): CB 68.296 68.296 68.694 -0.398 RESID 26 (T): H 7.791 7.791 7.819 -0.028 RESID 27 (T): N 121.441 121.441 117.475 3.966 RESID 27 (T): HA 3.976 3.976 4.177 -0.201 RESID 27 (T): C 175.121 175.121 175.438 -0.317 RESID 27 (T): CA 68.900 68.900 65.530 3.370 RESID 27 (T): CB 65.100 65.100 68.305 -3.205 RESID 27 (T): H 7.370 7.370 8.421 -1.051 RESID 28 (C): N 121.174 121.174 117.316 3.858 RESID 28 (C): HA 4.010 4.010 4.543 -0.533 RESID 28 (C): C 174.930 174.930 175.430 -0.500 RESID 28 (C): CA 59.809 59.809 58.729 1.080 RESID 28 (C): CB 31.757 31.757 25.882 5.875 RESID 28 (C): H 9.321 9.321 8.422 0.899 RESID 29 (R): N 115.643 115.643 120.723 -5.080 RESID 29 (R): HA 3.223 3.223 4.147 -0.924 RESID 29 (R): C 177.619 177.619 174.163 3.456 RESID 29 (R): CA 52.830 52.830 55.544 -2.714 RESID 29 (R): CB 31.268 31.268 29.790 1.478 RESID 29 (R): H 7.880 7.880 7.597 0.283 RESID 30 (N): N 113.854 113.854 113.312 0.542 RESID 30 (N): HA 4.586 4.586 4.548 0.038 RESID 30 (N): C 174.972 174.972 175.483 -0.511 RESID 30 (N): CA 51.476 51.476 50.845 0.631 RESID 30 (N): CB 41.353 41.353 40.953 0.401 RESID 30 (N): H 6.816 6.816 7.105 -0.289 RESID 31 (S): N 113.788 113.788 114.883 -1.095 RESID 31 (S): HA 4.172 4.172 4.315 -0.143 RESID 31 (S): C 174.820 174.820 175.074 -0.254 RESID 31 (S): CA 61.080 61.080 61.344 -0.264 RESID 31 (S): CB 63.425 63.425 62.514 0.910 RESID 31 (S): H 8.873 8.873 8.785 0.088 RESID 32 (R): N 119.696 119.696 118.022 1.674 RESID 32 (R): HA 4.207 4.207 4.487 -0.280 RESID 32 (R): C 175.482 175.482 176.403 -0.921 RESID 32 (R): CA 57.018 57.018 54.418 2.600 RESID 32 (R): CB 29.732 29.732 29.963 -0.231 RESID 32 (R): H 8.104 8.104 8.038 0.066 RESID 33 (C): N 123.061 123.061 122.373 0.688 RESID 33 (C): HA 4.687 4.687 4.876 -0.189 RESID 33 (C): C 173.064 173.064 173.795 -0.731 RESID 33 (C): CA 55.700 55.700 56.416 -0.716 RESID 33 (C): CB 31.954 31.954 28.194 3.760 RESID 33 (C): H 7.766 7.766 7.773 -0.007 RESID 34 (P): HA 4.292 4.292 4.232 0.060 RESID 34 (P): CA 64.266 64.266 65.118 -0.852 RESID 34 (P): CB 32.158 32.158 31.651 0.507 RESID 35 (C): N 129.050 129.050 116.187 12.863 RESID 35 (C): HA 3.630 3.630 4.151 -0.521 RESID 35 (C): C 171.254 171.254 176.680 -5.426 RESID 35 (C): CA 62.585 62.585 63.405 -0.820 RESID 35 (C): CB 29.247 29.247 25.694 3.553 RESID 35 (C): H 8.368 8.368 7.960 0.408 RESID 36 (Y): N 124.364 124.364 121.691 2.673 RESID 36 (Y): HA 4.060 4.060 4.101 -0.042 RESID 36 (Y): C 172.650 172.650 178.052 -5.402 RESID 36 (Y): CA 62.121 62.121 61.466 0.655 RESID 36 (Y): CB 37.921 37.921 38.352 -0.431 RESID 36 (Y): H 8.197 8.197 7.730 0.467 RESID 37 (K): N 117.214 117.214 118.929 -1.715 RESID 37 (K): HA 3.779 3.779 3.717 0.062 RESID 37 (K): C 172.650 172.650 177.425 -4.775 RESID 37 (K): CA 58.396 58.396 58.395 0.001 RESID 37 (K): CB 32.632 32.632 32.322 0.310 RESID 37 (K): H 8.441 8.441 8.163 0.278 RESID 38 (S): N 109.671 109.671 112.500 -2.829 RESID 38 (S): HA 4.348 4.348 4.262 0.086 RESID 38 (S): C 173.566 173.566 173.729 -0.163 RESID 38 (S): CA 56.469 56.469 58.071 -1.602 RESID 38 (S): CB 63.461 63.461 63.779 -0.318 RESID 38 (S): H 7.180 7.180 7.375 -0.195 RESID 39 (Y): N 116.096 116.096 115.521 0.575 RESID 39 (Y): HA 3.087 3.087 3.353 -0.266 RESID 39 (Y): C 176.728 176.728 173.844 2.884 RESID 39 (Y): CA 58.616 58.616 58.953 -0.337 RESID 39 (Y): CB 34.550 34.550 34.976 -0.426 RESID 39 (Y): H 7.410 7.410 7.093 0.317 RESID 40 (N): N 116.549 116.549 116.596 -0.047 RESID 40 (N): HA 5.003 5.003 4.958 0.045 RESID 40 (N): C 176.083 176.083 173.941 2.142 RESID 40 (N): CA 52.144 52.144 52.042 0.102 RESID 40 (N): CB 43.554 43.554 42.088 1.466 RESID 40 (N): H 8.257 8.257 7.887 0.370 RESID 41 (S): N 115.071 115.071 114.095 0.976 RESID 41 (S): HA 4.477 4.477 4.951 -0.474 RESID 41 (S): C 174.850 174.850 174.851 -0.001 RESID 41 (S): CA 57.625 57.625 57.304 0.321 RESID 41 (S): CB 65.000 65.000 65.169 -0.169 RESID 41 (S): H 8.720 8.720 8.379 0.341 RESID 42 (C): N 115.950 115.950 121.690 -5.740 RESID 42 (C): HA 5.680 5.680 4.642 1.038 RESID 42 (C): C 174.850 174.850 174.640 0.210 RESID 42 (C): CA 59.784 59.784 58.631 1.153 RESID 42 (C): CB 31.948 31.948 24.651 7.297 RESID 42 (C): H 8.696 8.696 8.937 -0.241 RESID 43 (A): N 124.417 124.417 126.872 -2.455 RESID 43 (A): HA 4.217 4.217 4.468 -0.251 RESID 43 (A): C 173.572 173.572 177.610 -4.038 RESID 43 (A): CA 54.329 54.329 51.600 2.729 RESID 43 (A): CB 17.835 17.835 18.831 -0.996 RESID 43 (A): H 8.002 8.002 7.772 0.230 RESID 44 (G): N 113.524 113.524 111.761 1.763 RESID 44 (G): C 170.263 170.263 174.435 -4.172 RESID 44 (G): CA 45.717 45.717 45.135 0.582 RESID 44 (G): H 8.932 8.932 8.821 0.111 RESID 45 (C): N 120.184 120.184 118.225 1.959 RESID 45 (C): HA 4.076 4.076 4.666 -0.590 RESID 45 (C): C 170.263 170.263 174.991 -4.728 RESID 45 (C): CA 61.886 61.886 58.654 3.232 RESID 45 (C): CB 33.622 33.622 28.756 4.866 RESID 45 (C): H 7.641 7.641 7.855 -0.214 RESID 46 (H): N 118.156 118.156 119.400 -1.244 RESID 46 (H): HA 5.050 5.050 4.761 0.289 RESID 46 (H): C 174.223 174.223 175.258 -1.035 RESID 46 (H): CA 54.489 54.489 55.487 -0.999 RESID 46 (H): CB 29.688 29.688 30.657 -0.970 RESID 46 (H): H 8.234 8.234 9.061 -0.827 RESID 47 (C): N 118.354 118.354 117.185 1.169 RESID 47 (C): HA 4.822 4.822 4.816 0.006 RESID 47 (C): C 176.296 176.296 174.334 1.962 RESID 47 (C): CA 55.596 55.596 57.124 -1.528 RESID 47 (C): CB 33.238 33.238 27.717 5.521 RESID 47 (C): H 7.403 7.403 7.734 -0.331 RESID 48 (V): N 118.968 118.968 123.425 -4.457 RESID 48 (V): HA 4.231 4.231 4.226 0.005 RESID 48 (V): C 174.265 174.265 176.258 -1.993 RESID 48 (V): CA 61.231 61.231 61.444 -0.213 RESID 48 (V): CB 34.698 34.698 32.723 1.975 RESID 48 (V): H 8.205 8.205 8.809 -0.604 RESID 49 (G): N 115.726 115.726 115.850 -0.124 RESID 49 (G): C 174.223 174.223 174.029 0.194 RESID 49 (G): CA 46.113 46.113 45.326 0.787 RESID 49 (G): H 8.634 8.634 8.703 -0.069 RESID 50 (C): N 119.917 119.917 117.645 2.272 RESID 50 (C): HA 3.157 3.157 5.258 -2.101 RESID 50 (C): C 173.428 173.428 175.627 -2.199 RESID 50 (C): CA 63.346 63.346 55.850 7.495 RESID 50 (C): CB 33.126 33.126 28.992 4.134 RESID 50 (C): H 7.670 7.670 8.130 -0.460 RESID 51 (K): N 128.057 128.057 127.799 0.258 RESID 51 (K): HA 4.598 4.598 4.381 0.217 RESID 51 (K): C 171.776 171.776 175.108 -3.332 RESID 51 (K): CA 54.036 54.036 54.786 -0.750 RESID 51 (K): CB 31.725 31.725 31.698 0.027 RESID 51 (K): H 7.934 7.934 8.208 -0.274 RESID 52 (N): N 125.259 125.259 123.173 2.086 RESID 52 (N): HA 4.767 4.767 5.145 -0.378 RESID 52 (N): C 171.776 171.776 174.609 -2.833 RESID 52 (N): CA 52.250 52.250 49.970 2.280 RESID 52 (N): CB 39.520 39.520 39.340 0.180 RESID 52 (N): H 9.076 9.076 8.220 0.857 RESID 53 (P): HA 4.463 4.463 4.274 0.189 RESID 53 (P): CA 63.131 63.131 64.433 -1.302 RESID 53 (P): CB 32.331 32.331 32.216 0.115 RESID 54 (H): N 121.186 121.186 118.260 2.926 RESID 54 (H): HA 4.514 4.514 4.719 -0.205 RESID 54 (H): C 172.204 172.204 174.003 -1.799 RESID 54 (H): CA 56.304 56.304 56.110 0.194 RESID 54 (H): CB 27.908 27.908 28.745 -0.838 RESID 54 (H): H 8.236 8.236 8.880 -0.644 RESID 55 (K): N 123.556 123.556 123.674 -0.118 RESID 55 (K): HA 4.461 4.461 4.550 -0.089 RESID 55 (K): C 175.066 175.066 175.965 -0.899 RESID 55 (K): CA 55.320 55.320 55.189 0.131 RESID 55 (K): CB 34.106 34.106 33.490 0.616 RESID 55 (K): H 8.470 8.470 8.078 0.392 RESID 56 (E): N 121.100 121.100 121.055 0.045 RESID 56 (E): HA 4.351 4.351 4.138 0.213 RESID 56 (E): C 173.210 173.210 176.203 -2.993 RESID 56 (E): CA 56.363 56.363 58.338 -1.975 RESID 56 (E): CB 30.623 30.623 29.974 0.648 RESID 56 (E): H 8.523 8.523 8.109 0.414 RESID 57 (D): N 121.579 121.579 121.575 0.004 RESID 57 (D): HA 4.669 4.669 4.304 0.365 RESID 57 (D): C 173.845 173.845 175.192 -1.347 RESID 57 (D): CA 54.291 54.291 56.152 -1.861 RESID 57 (D): CB 41.452 41.452 40.259 1.193 RESID 57 (D): H 8.396 8.396 8.990 -0.594 RESID 58 (Y): N 120.844 120.844 121.402 -0.558 RESID 58 (Y): HA 4.517 4.517 4.633 -0.116 RESID 58 (Y): C 173.968 173.968 175.264 -1.296 RESID 58 (Y): CA 57.796 57.796 57.502 0.294 RESID 58 (Y): CB 38.958 38.958 38.119 0.839 RESID 58 (Y): H 8.176 8.176 7.399 0.777 N HA C CA CB H RESID 10 (P): ----- -0.005 ----- 0.036 -0.419 ----- RESID 11 (K): 2.303 0.120 -1.882 -0.037 0.137 -0.031 RESID 12 (P): ----- 0.046 -48.419 0.055 -0.286 ----- RESID 13 (K): -2.171 0.502 -2.340 -0.013 1.079 -0.218 RESID 14 (C): 7.897 0.332 -0.647 0.158 3.347 1.392 RESID 15 (R): -1.884 -0.341 -0.054 -0.909 0.259 0.222 RESID 16 (C): 4.304 -0.866 -2.022 -0.266 6.742 -0.926 RESID 17 (G): -7.333 ----- -0.537 -0.394 ----- -0.253 RESID 18 (I): -3.185 -0.134 -3.231 -0.099 -0.009 -0.196 RESID 19 (S): 3.158 -0.082 -2.714 -0.684 -1.760 0.708 RESID 20 (G): 0.606 ----- -0.079 0.423 ----- 0.602 RESID 21 (S): -0.836 0.390 0.575 -0.871 0.617 -0.283 RESID 22 (S): -0.664 0.223 -0.375 -2.535 -0.129 -0.333 RESID 23 (N): -0.280 0.098 0.212 -0.933 0.075 0.286 RESID 24 (T): -2.972 0.084 -1.527 -2.356 -0.392 -0.166 RESID 25 (L): 2.394 -0.248 -2.798 0.360 -0.218 0.490 RESID 26 (T): -6.987 -0.255 -4.553 -1.280 -0.398 -0.028 RESID 27 (T): 3.966 -0.201 -0.317 3.370 -3.205 -1.051 RESID 28 (C): 3.858 -0.533 -0.500 1.080 5.875 0.899 RESID 29 (R): -5.080 -0.924 3.456 -2.714 1.478 0.283 RESID 30 (N): 0.542 0.038 -0.511 0.631 0.401 -0.289 RESID 31 (S): -1.095 -0.143 -0.254 -0.264 0.910 0.088 RESID 32 (R): 1.674 -0.280 -0.921 2.600 -0.231 0.066 RESID 33 (C): 0.688 -0.189 -0.731 -0.716 3.760 -0.007 RESID 34 (P): ----- 0.060 ----- -0.852 0.507 ----- RESID 35 (C): 12.863 -0.521 -5.426 -0.820 3.553 0.408 RESID 36 (Y): 2.673 -0.042 -5.402 0.655 -0.431 0.467 RESID 37 (K): -1.715 0.062 -4.775 0.001 0.310 0.278 RESID 38 (S): -2.829 0.086 -0.163 -1.602 -0.318 -0.195 RESID 39 (Y): 0.575 -0.266 2.884 -0.337 -0.426 0.317 RESID 40 (N): -0.047 0.045 2.142 0.102 1.466 0.370 RESID 41 (S): 0.976 -0.474 -0.001 0.321 -0.169 0.341 RESID 42 (C): -5.740 1.038 0.210 1.153 7.297 -0.241 RESID 43 (A): -2.455 -0.251 -4.038 2.729 -0.996 0.230 RESID 44 (G): 1.763 ----- -4.172 0.582 ----- 0.111 RESID 45 (C): 1.959 -0.590 -4.728 3.232 4.866 -0.214 RESID 46 (H): -1.244 0.289 -1.035 -0.999 -0.970 -0.827 RESID 47 (C): 1.169 0.006 1.962 -1.528 5.521 -0.331 RESID 48 (V): -4.457 0.005 -1.993 -0.213 1.975 -0.604 RESID 49 (G): -0.124 ----- 0.194 0.787 ----- -0.069 RESID 50 (C): 2.272 -2.101 -2.199 7.495 4.134 -0.460 RESID 51 (K): 0.258 0.217 -3.332 -0.750 0.027 -0.274 RESID 52 (N): 2.086 -0.378 -2.833 2.280 0.180 0.857 RESID 53 (P): ----- 0.189 ----- -1.302 0.115 ----- RESID 54 (H): 2.926 -0.205 -1.799 0.194 -0.838 -0.644 RESID 55 (K): -0.118 -0.089 -0.899 0.131 0.616 0.392 RESID 56 (E): 0.045 0.213 -2.993 -1.975 0.648 0.414 RESID 57 (D): 0.004 0.365 -1.347 -1.861 1.193 -0.594 RESID 58 (Y): -0.558 -0.116 -1.296 0.294 0.839 0.777 DATA CS_STAT_INFO N RMS: 3.548 ppm Count: 45 Average Difference: -0.204 +/- 3.582 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 54 Average Difference: 0.051 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 7.549 ppm Count: 46 Average Difference: 2.418 +/- 7.230 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 50 Average Difference: -0.041 +/- 1.715 ppm DATA CS_STAT_INFO CB RMS: 2.442 ppm Count: 46 Average Difference: -1.001 +/- 2.252 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 45 Average Difference: -0.039 +/- 0.507 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.770 0.013 RESID 9 (P): CA 61.807 61.807 62.325 -0.518 RESID 9 (P): CB 30.791 30.791 31.641 -0.850 RESID 10 (P): HA 4.403 4.403 4.500 -0.097 RESID 10 (P): CA 62.734 62.734 63.426 -0.692 RESID 10 (P): CB 31.888 31.888 32.074 -0.186 RESID 11 (K): N 124.307 124.307 123.457 0.850 RESID 11 (K): HA 4.515 4.515 4.657 -0.142 RESID 11 (K): C 173.272 173.272 174.037 -0.765 RESID 11 (K): CA 54.281 54.281 53.461 0.820 RESID 11 (K): CB 31.920 31.920 33.198 -1.278 RESID 11 (K): H 8.380 8.380 7.971 0.409 RESID 12 (P): HA 4.436 4.436 4.400 0.036 RESID 12 (P): C 127.380 127.380 175.961 -48.581 RESID 12 (P): CA 62.793 62.793 62.642 0.151 RESID 12 (P): CB 32.082 32.082 32.173 -0.091 RESID 13 (K): N 118.851 118.851 120.309 -1.458 RESID 13 (K): HA 5.147 5.147 4.511 0.636 RESID 13 (K): C 173.408 173.408 175.775 -2.367 RESID 13 (K): CA 54.457 54.457 54.838 -0.381 RESID 13 (K): CB 34.841 34.841 33.172 1.669 RESID 13 (K): H 8.064 8.064 8.044 0.020 RESID 14 (C): N 127.385 127.385 121.406 5.979 RESID 14 (C): HA 5.228 5.228 4.713 0.515 RESID 14 (C): C 173.408 173.408 175.280 -1.872 RESID 14 (C): CA 56.592 56.592 56.978 -0.386 RESID 14 (C): CB 34.861 34.861 30.768 4.093 RESID 14 (C): H 9.943 9.943 8.525 1.418 RESID 15 (R): N 117.940 117.940 121.464 -3.524 RESID 15 (R): HA 4.346 4.346 4.718 -0.372 RESID 15 (R): C 175.808 175.808 175.371 0.437 RESID 15 (R): CA 54.371 54.371 55.362 -0.991 RESID 15 (R): CB 30.731 30.731 30.461 0.270 RESID 15 (R): H 8.835 8.835 8.481 0.354 RESID 16 (C): N 122.323 122.323 117.853 4.470 RESID 16 (C): HA 4.024 4.024 4.418 -0.394 RESID 16 (C): C 174.360 174.360 175.850 -1.490 RESID 16 (C): CA 60.239 60.239 60.807 -0.569 RESID 16 (C): CB 32.451 32.451 27.000 5.452 RESID 16 (C): H 7.433 7.433 8.403 -0.970 RESID 17 (G): N 108.065 108.065 113.346 -5.281 RESID 17 (G): C 174.518 174.518 175.852 -1.334 RESID 17 (G): CA 45.560 45.560 46.097 -0.537 RESID 17 (G): H 8.788 8.788 8.543 0.245 RESID 18 (I): N 118.990 118.990 121.711 -2.721 RESID 18 (I): HA 3.977 3.977 3.939 0.037 RESID 18 (I): C 173.820 173.820 176.471 -2.651 RESID 18 (I): CA 63.590 63.590 63.731 -0.141 RESID 18 (I): CB 38.724 38.724 38.338 0.386 RESID 18 (I): H 7.557 7.557 7.658 -0.101 RESID 19 (S): N 116.128 116.128 112.158 3.970 RESID 19 (S): HA 4.510 4.510 4.595 -0.085 RESID 19 (S): C 172.948 172.948 174.562 -1.614 RESID 19 (S): CA 58.200 58.200 57.310 0.890 RESID 19 (S): CB 63.800 63.800 64.810 -1.010 RESID 19 (S): H 8.418 8.418 7.591 0.827 RESID 20 (G): N 110.984 110.984 113.242 -2.258 RESID 20 (G): C 172.948 172.948 173.648 -0.700 RESID 20 (G): CA 45.398 45.398 45.261 0.137 RESID 20 (G): H 8.243 8.243 8.690 -0.447 RESID 21 (S): N 114.951 114.951 116.467 -1.516 RESID 21 (S): HA 4.535 4.535 4.680 -0.145 RESID 21 (S): C 175.376 175.376 172.822 2.554 RESID 21 (S): CA 57.930 57.930 57.037 0.893 RESID 21 (S): CB 64.080 64.080 64.101 -0.021 RESID 21 (S): H 8.250 8.250 7.871 0.379 RESID 22 (S): N 118.334 118.334 121.633 -3.299 RESID 22 (S): HA 4.449 4.449 4.672 -0.223 RESID 22 (S): C 174.863 174.863 173.826 1.037 RESID 22 (S): CA 57.767 57.767 57.788 -0.021 RESID 22 (S): CB 63.598 63.598 62.562 1.036 RESID 22 (S): H 8.427 8.427 8.602 -0.175 RESID 23 (N): N 120.784 120.784 123.499 -2.715 RESID 23 (N): HA 4.810 4.810 4.895 -0.085 RESID 23 (N): C 175.364 175.364 174.498 0.866 RESID 23 (N): CA 53.174 53.174 53.280 -0.106 RESID 23 (N): CB 38.467 38.467 41.022 -2.554 RESID 23 (N): H 8.453 8.453 7.939 0.514 RESID 24 (T): N 115.660 115.660 118.501 -2.841 RESID 24 (T): HA 4.346 4.346 4.582 -0.236 RESID 24 (T): C 173.428 173.428 174.526 -1.098 RESID 24 (T): CA 62.126 62.126 63.033 -0.907 RESID 24 (T): CB 68.777 68.777 69.252 -0.475 RESID 24 (T): H 8.417 8.417 8.691 -0.274 RESID 25 (L): N 121.190 121.190 121.069 0.121 RESID 25 (L): HA 4.294 4.294 4.373 -0.079 RESID 25 (L): C 173.951 173.951 177.052 -3.101 RESID 25 (L): CA 56.248 56.248 56.705 -0.457 RESID 25 (L): CB 42.307 42.307 43.136 -0.829 RESID 25 (L): H 8.218 8.218 8.126 0.092 RESID 26 (T): N 106.988 106.988 106.909 0.079 RESID 26 (T): HA 4.230 4.230 4.513 -0.283 RESID 26 (T): C 171.429 171.429 175.477 -4.048 RESID 26 (T): CA 60.631 60.631 60.970 -0.339 RESID 26 (T): CB 68.296 68.296 70.399 -2.103 RESID 26 (T): H 7.791 7.791 8.619 -0.828 RESID 27 (T): N 121.441 121.441 119.833 1.608 RESID 27 (T): HA 3.976 3.976 3.916 0.060 RESID 27 (T): C 175.121 175.121 176.301 -1.180 RESID 27 (T): CA 68.900 68.900 66.451 2.450 RESID 27 (T): CB 65.100 65.100 68.702 -3.602 RESID 27 (T): H 7.370 7.370 7.885 -0.515 RESID 28 (C): N 121.174 121.174 115.612 5.562 RESID 28 (C): HA 4.010 4.010 4.542 -0.531 RESID 28 (C): C 174.930 174.930 175.688 -0.758 RESID 28 (C): CA 59.809 59.809 58.859 0.950 RESID 28 (C): CB 31.757 31.757 25.865 5.892 RESID 28 (C): H 9.321 9.321 8.398 0.923 RESID 29 (R): N 115.643 115.643 119.975 -4.332 RESID 29 (R): HA 3.223 3.223 3.790 -0.567 RESID 29 (R): C 177.619 177.619 175.231 2.388 RESID 29 (R): CA 52.830 52.830 56.733 -3.903 RESID 29 (R): CB 31.268 31.268 30.525 0.743 RESID 29 (R): H 7.880 7.880 7.544 0.336 RESID 30 (N): N 113.854 113.854 116.207 -2.353 RESID 30 (N): HA 4.586 4.586 4.769 -0.183 RESID 30 (N): C 174.972 174.972 175.843 -0.871 RESID 30 (N): CA 51.476 51.476 51.708 -0.232 RESID 30 (N): CB 41.353 41.353 40.399 0.954 RESID 30 (N): H 6.816 6.816 7.502 -0.686 RESID 31 (S): N 113.788 113.788 113.362 0.426 RESID 31 (S): HA 4.172 4.172 4.394 -0.222 RESID 31 (S): C 174.820 174.820 174.582 0.238 RESID 31 (S): CA 61.080 61.080 60.664 0.416 RESID 31 (S): CB 63.425 63.425 62.656 0.769 RESID 31 (S): H 8.873 8.873 8.761 0.112 RESID 32 (R): N 119.696 119.696 118.862 0.834 RESID 32 (R): HA 4.207 4.207 4.444 -0.237 RESID 32 (R): C 175.482 175.482 176.215 -0.733 RESID 32 (R): CA 57.018 57.018 54.963 2.055 RESID 32 (R): CB 29.732 29.732 30.030 -0.298 RESID 32 (R): H 8.104 8.104 8.074 0.030 RESID 33 (C): N 123.061 123.061 122.337 0.724 RESID 33 (C): HA 4.687 4.687 5.060 -0.373 RESID 33 (C): C 173.064 173.064 173.485 -0.421 RESID 33 (C): CA 55.700 55.700 55.614 0.086 RESID 33 (C): CB 31.954 31.954 28.872 3.082 RESID 33 (C): H 7.766 7.766 7.814 -0.048 RESID 34 (P): HA 4.292 4.292 4.330 -0.038 RESID 34 (P): CA 64.266 64.266 65.065 -0.799 RESID 34 (P): CB 32.158 32.158 31.532 0.626 RESID 35 (C): N 129.050 129.050 116.441 12.609 RESID 35 (C): HA 3.630 3.630 4.199 -0.569 RESID 35 (C): C 171.254 171.254 176.637 -5.383 RESID 35 (C): CA 62.585 62.585 63.389 -0.804 RESID 35 (C): CB 29.247 29.247 25.928 3.319 RESID 35 (C): H 8.368 8.368 7.841 0.527 RESID 36 (Y): N 124.364 124.364 121.827 2.537 RESID 36 (Y): HA 4.060 4.060 4.285 -0.225 RESID 36 (Y): C 172.650 172.650 178.237 -5.587 RESID 36 (Y): CA 62.121 62.121 61.497 0.624 RESID 36 (Y): CB 37.921 37.921 38.320 -0.399 RESID 36 (Y): H 8.197 8.197 7.817 0.380 RESID 37 (K): N 117.214 117.214 118.653 -1.439 RESID 37 (K): HA 3.779 3.779 3.890 -0.111 RESID 37 (K): C 172.650 172.650 177.358 -4.708 RESID 37 (K): CA 58.396 58.396 58.132 0.264 RESID 37 (K): CB 32.632 32.632 32.248 0.384 RESID 37 (K): H 8.441 8.441 8.018 0.423 RESID 38 (S): N 109.671 109.671 113.613 -3.942 RESID 38 (S): HA 4.348 4.348 4.270 0.078 RESID 38 (S): C 173.566 173.566 173.275 0.291 RESID 38 (S): CA 56.469 56.469 57.796 -1.327 RESID 38 (S): CB 63.461 63.461 63.439 0.022 RESID 38 (S): H 7.180 7.180 7.430 -0.250 RESID 39 (Y): N 116.096 116.096 113.972 2.124 RESID 39 (Y): HA 3.087 3.087 3.490 -0.403 RESID 39 (Y): C 176.728 176.728 174.412 2.316 RESID 39 (Y): CA 58.616 58.616 59.178 -0.562 RESID 39 (Y): CB 34.550 34.550 34.804 -0.254 RESID 39 (Y): H 7.410 7.410 7.280 0.130 RESID 40 (N): N 116.549 116.549 116.698 -0.149 RESID 40 (N): HA 5.003 5.003 4.847 0.156 RESID 40 (N): C 176.083 176.083 174.079 2.004 RESID 40 (N): CA 52.144 52.144 52.730 -0.586 RESID 40 (N): CB 43.554 43.554 40.861 2.693 RESID 40 (N): H 8.257 8.257 7.938 0.319 RESID 41 (S): N 115.071 115.071 114.352 0.719 RESID 41 (S): HA 4.477 4.477 4.653 -0.176 RESID 41 (S): C 174.850 174.850 173.794 1.056 RESID 41 (S): CA 57.625 57.625 57.301 0.324 RESID 41 (S): CB 65.000 65.000 65.285 -0.285 RESID 41 (S): H 8.720 8.720 8.457 0.263 RESID 42 (C): N 115.950 115.950 118.860 -2.910 RESID 42 (C): HA 5.680 5.680 4.863 0.817 RESID 42 (C): C 174.850 174.850 175.033 -0.183 RESID 42 (C): CA 59.784 59.784 58.227 1.557 RESID 42 (C): CB 31.948 31.948 26.341 5.607 RESID 42 (C): H 8.696 8.696 8.927 -0.231 RESID 43 (A): N 124.417 124.417 123.719 0.698 RESID 43 (A): HA 4.217 4.217 4.205 0.012 RESID 43 (A): C 173.572 173.572 177.357 -3.785 RESID 43 (A): CA 54.329 54.329 52.803 1.526 RESID 43 (A): CB 17.835 17.835 18.109 -0.274 RESID 43 (A): H 8.002 8.002 8.205 -0.203 RESID 44 (G): N 113.524 113.524 111.384 2.140 RESID 44 (G): C 170.263 170.263 174.308 -4.045 RESID 44 (G): CA 45.717 45.717 44.680 1.037 RESID 44 (G): H 8.932 8.932 8.373 0.559 RESID 45 (C): N 120.184 120.184 118.308 1.876 RESID 45 (C): HA 4.076 4.076 4.806 -0.730 RESID 45 (C): C 170.263 170.263 174.724 -4.461 RESID 45 (C): CA 61.886 61.886 57.945 3.941 RESID 45 (C): CB 33.622 33.622 29.593 4.029 RESID 45 (C): H 7.641 7.641 7.657 -0.016 RESID 46 (H): N 118.156 118.156 118.575 -0.419 RESID 46 (H): HA 5.050 5.050 4.794 0.256 RESID 46 (H): C 174.223 174.223 174.700 -0.477 RESID 46 (H): CA 54.489 54.489 55.639 -1.150 RESID 46 (H): CB 29.688 29.688 29.644 0.044 RESID 46 (H): H 8.234 8.234 9.064 -0.830 RESID 47 (C): N 118.354 118.354 117.677 0.677 RESID 47 (C): HA 4.822 4.822 5.308 -0.486 RESID 47 (C): C 176.296 176.296 174.601 1.695 RESID 47 (C): CA 55.596 55.596 56.585 -0.989 RESID 47 (C): CB 33.238 33.238 27.511 5.727 RESID 47 (C): H 7.403 7.403 7.952 -0.549 RESID 48 (V): N 118.968 118.968 124.643 -5.675 RESID 48 (V): HA 4.231 4.231 4.264 -0.033 RESID 48 (V): C 174.265 174.265 176.096 -1.831 RESID 48 (V): CA 61.231 61.231 61.432 -0.201 RESID 48 (V): CB 34.698 34.698 33.306 1.392 RESID 48 (V): H 8.205 8.205 8.932 -0.727 RESID 49 (G): N 115.726 115.726 114.008 1.718 RESID 49 (G): C 174.223 174.223 174.010 0.213 RESID 49 (G): CA 46.113 46.113 44.890 1.223 RESID 49 (G): H 8.634 8.634 8.629 0.005 RESID 50 (C): N 119.917 119.917 120.221 -0.304 RESID 50 (C): HA 3.157 3.157 4.390 -1.233 RESID 50 (C): C 173.428 173.428 174.605 -1.177 RESID 50 (C): CA 63.346 63.346 58.618 4.728 RESID 50 (C): CB 33.126 33.126 26.015 7.111 RESID 50 (C): H 7.670 7.670 8.362 -0.692 RESID 51 (K): N 128.057 128.057 130.528 -2.471 RESID 51 (K): HA 4.598 4.598 4.403 0.195 RESID 51 (K): C 171.776 171.776 174.700 -2.924 RESID 51 (K): CA 54.036 54.036 54.504 -0.468 RESID 51 (K): CB 31.725 31.725 32.297 -0.572 RESID 51 (K): H 7.934 7.934 8.101 -0.167 RESID 52 (N): N 125.259 125.259 122.848 2.411 RESID 52 (N): HA 4.767 4.767 5.107 -0.340 RESID 52 (N): C 171.776 171.776 173.984 -2.208 RESID 52 (N): CA 52.250 52.250 49.938 2.312 RESID 52 (N): CB 39.520 39.520 40.073 -0.553 RESID 52 (N): H 9.076 9.076 8.224 0.852 RESID 53 (P): HA 4.463 4.463 4.313 0.150 RESID 53 (P): CA 63.131 63.131 63.811 -0.680 RESID 53 (P): CB 32.331 32.331 31.781 0.550 RESID 54 (H): N 121.186 121.186 118.714 2.472 RESID 54 (H): HA 4.514 4.514 4.731 -0.217 RESID 54 (H): C 172.204 172.204 175.115 -2.911 RESID 54 (H): CA 56.304 56.304 55.900 0.404 RESID 54 (H): CB 27.908 27.908 31.076 -3.168 RESID 54 (H): H 8.236 8.236 7.964 0.272 RESID 55 (K): N 123.556 123.556 124.234 -0.678 RESID 55 (K): HA 4.461 4.461 4.351 0.110 RESID 55 (K): C 175.066 175.066 176.446 -1.380 RESID 55 (K): CA 55.320 55.320 56.495 -1.175 RESID 55 (K): CB 34.106 34.106 33.368 0.738 RESID 55 (K): H 8.470 8.470 8.584 -0.114 RESID 56 (E): N 121.100 121.100 119.996 1.104 RESID 56 (E): HA 4.351 4.351 4.321 0.030 RESID 56 (E): C 173.210 173.210 176.243 -3.033 RESID 56 (E): CA 56.363 56.363 56.201 0.162 RESID 56 (E): CB 30.623 30.623 30.126 0.497 RESID 56 (E): H 8.523 8.523 8.468 0.055 RESID 57 (D): N 121.579 121.579 120.738 0.841 RESID 57 (D): HA 4.669 4.669 4.563 0.106 RESID 57 (D): C 173.845 173.845 175.935 -2.090 RESID 57 (D): CA 54.291 54.291 54.881 -0.590 RESID 57 (D): CB 41.452 41.452 41.276 0.176 RESID 57 (D): H 8.396 8.396 8.396 -0.000 RESID 58 (Y): N 120.844 120.844 119.694 1.150 RESID 58 (Y): HA 4.517 4.517 4.841 -0.324 RESID 58 (Y): C 173.968 173.968 174.718 -0.750 RESID 58 (Y): CA 57.796 57.796 56.558 1.238 RESID 58 (Y): CB 38.958 38.958 37.070 1.888 RESID 58 (Y): H 8.176 8.176 8.180 -0.004 N HA C CA CB H RESID 10 (P): ----- -0.097 ----- -0.692 -0.186 ----- RESID 11 (K): 0.850 -0.142 -0.765 0.820 -1.278 0.409 RESID 12 (P): ----- 0.036 -48.581 0.151 -0.091 ----- RESID 13 (K): -1.458 0.636 -2.367 -0.381 1.669 0.020 RESID 14 (C): 5.979 0.515 -1.872 -0.386 4.093 1.418 RESID 15 (R): -3.524 -0.372 0.437 -0.991 0.270 0.354 RESID 16 (C): 4.470 -0.394 -1.490 -0.569 5.452 -0.970 RESID 17 (G): -5.281 ----- -1.334 -0.537 ----- 0.245 RESID 18 (I): -2.721 0.037 -2.651 -0.141 0.386 -0.101 RESID 19 (S): 3.970 -0.085 -1.614 0.890 -1.010 0.827 RESID 20 (G): -2.258 ----- -0.700 0.137 ----- -0.447 RESID 21 (S): -1.516 -0.145 2.554 0.893 -0.021 0.379 RESID 22 (S): -3.299 -0.223 1.037 -0.021 1.036 -0.175 RESID 23 (N): -2.715 -0.085 0.866 -0.106 -2.554 0.514 RESID 24 (T): -2.841 -0.236 -1.098 -0.907 -0.475 -0.274 RESID 25 (L): 0.121 -0.079 -3.101 -0.457 -0.829 0.092 RESID 26 (T): 0.079 -0.283 -4.048 -0.339 -2.103 -0.828 RESID 27 (T): 1.608 0.060 -1.180 2.450 -3.602 -0.515 RESID 28 (C): 5.562 -0.531 -0.758 0.950 5.892 0.923 RESID 29 (R): -4.332 -0.567 2.388 -3.903 0.743 0.336 RESID 30 (N): -2.353 -0.183 -0.871 -0.232 0.954 -0.686 RESID 31 (S): 0.426 -0.222 0.238 0.416 0.769 0.112 RESID 32 (R): 0.834 -0.237 -0.733 2.055 -0.298 0.030 RESID 33 (C): 0.724 -0.373 -0.421 0.086 3.082 -0.048 RESID 34 (P): ----- -0.038 ----- -0.799 0.626 ----- RESID 35 (C): 12.609 -0.569 -5.383 -0.804 3.319 0.527 RESID 36 (Y): 2.537 -0.225 -5.587 0.624 -0.399 0.380 RESID 37 (K): -1.439 -0.111 -4.708 0.264 0.384 0.423 RESID 38 (S): -3.942 0.078 0.291 -1.327 0.022 -0.250 RESID 39 (Y): 2.124 -0.403 2.316 -0.562 -0.254 0.130 RESID 40 (N): -0.149 0.156 2.004 -0.586 2.693 0.319 RESID 41 (S): 0.719 -0.176 1.056 0.324 -0.285 0.263 RESID 42 (C): -2.910 0.817 -0.183 1.557 5.607 -0.231 RESID 43 (A): 0.698 0.012 -3.785 1.526 -0.274 -0.203 RESID 44 (G): 2.140 ----- -4.045 1.037 ----- 0.559 RESID 45 (C): 1.876 -0.730 -4.461 3.941 4.029 -0.016 RESID 46 (H): -0.419 0.256 -0.477 -1.150 0.044 -0.830 RESID 47 (C): 0.677 -0.486 1.695 -0.989 5.727 -0.549 RESID 48 (V): -5.675 -0.033 -1.831 -0.201 1.392 -0.727 RESID 49 (G): 1.718 ----- 0.213 1.223 ----- 0.005 RESID 50 (C): -0.304 -1.233 -1.177 4.728 7.111 -0.692 RESID 51 (K): -2.471 0.195 -2.924 -0.468 -0.572 -0.167 RESID 52 (N): 2.411 -0.340 -2.208 2.312 -0.553 0.852 RESID 53 (P): ----- 0.150 ----- -0.680 0.550 ----- RESID 54 (H): 2.472 -0.217 -2.911 0.404 -3.168 0.272 RESID 55 (K): -0.678 0.110 -1.380 -1.175 0.738 -0.114 RESID 56 (E): 1.104 0.030 -3.033 0.162 0.497 0.055 RESID 57 (D): 0.841 0.106 -2.090 -0.590 0.176 -0.000 RESID 58 (Y): 1.150 -0.324 -0.750 1.238 1.888 -0.004 DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 45 Average Difference: -0.165 +/- 3.291 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 54 Average Difference: 0.070 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 7.544 ppm Count: 46 Average Difference: 2.292 +/- 7.267 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 50 Average Difference: -0.174 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 2.522 ppm Count: 46 Average Difference: -0.877 +/- 2.391 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 45 Average Difference: -0.036 +/- 0.504 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.894 -0.111 RESID 9 (P): CA 61.807 61.807 61.917 -0.110 RESID 9 (P): CB 30.791 30.791 31.716 -0.925 RESID 10 (P): HA 4.403 4.403 4.528 -0.125 RESID 10 (P): CA 62.734 62.734 62.951 -0.217 RESID 10 (P): CB 31.888 31.888 32.182 -0.294 RESID 11 (K): N 124.307 124.307 125.655 -1.348 RESID 11 (K): HA 4.515 4.515 4.744 -0.229 RESID 11 (K): C 173.272 173.272 174.511 -1.239 RESID 11 (K): CA 54.281 54.281 53.964 0.317 RESID 11 (K): CB 31.920 31.920 33.144 -1.224 RESID 11 (K): H 8.380 8.380 8.244 0.136 RESID 12 (P): HA 4.436 4.436 4.433 0.003 RESID 12 (P): C 127.380 127.380 175.674 -48.294 RESID 12 (P): CA 62.793 62.793 62.662 0.131 RESID 12 (P): CB 32.082 32.082 32.224 -0.142 RESID 13 (K): N 118.851 118.851 121.902 -3.051 RESID 13 (K): HA 5.147 5.147 4.639 0.508 RESID 13 (K): C 173.408 173.408 176.321 -2.913 RESID 13 (K): CA 54.457 54.457 54.631 -0.174 RESID 13 (K): CB 34.841 34.841 32.336 2.505 RESID 13 (K): H 8.064 8.064 8.261 -0.197 RESID 14 (C): N 127.385 127.385 122.300 5.085 RESID 14 (C): HA 5.228 5.228 4.772 0.456 RESID 14 (C): C 173.408 173.408 175.283 -1.875 RESID 14 (C): CA 56.592 56.592 57.967 -1.375 RESID 14 (C): CB 34.861 34.861 29.096 5.765 RESID 14 (C): H 9.943 9.943 8.718 1.225 RESID 15 (R): N 117.940 117.940 120.576 -2.636 RESID 15 (R): HA 4.346 4.346 4.604 -0.258 RESID 15 (R): C 175.808 175.808 176.275 -0.467 RESID 15 (R): CA 54.371 54.371 55.152 -0.781 RESID 15 (R): CB 30.731 30.731 29.500 1.231 RESID 15 (R): H 8.835 8.835 8.494 0.341 RESID 16 (C): N 122.323 122.323 117.348 4.975 RESID 16 (C): HA 4.024 4.024 4.145 -0.121 RESID 16 (C): C 174.360 174.360 176.472 -2.112 RESID 16 (C): CA 60.239 60.239 61.721 -1.482 RESID 16 (C): CB 32.451 32.451 26.579 5.872 RESID 16 (C): H 7.433 7.433 8.238 -0.805 RESID 17 (G): N 108.065 108.065 114.012 -5.947 RESID 17 (G): C 174.518 174.518 175.110 -0.592 RESID 17 (G): CA 45.560 45.560 46.292 -0.732 RESID 17 (G): H 8.788 8.788 8.867 -0.079 RESID 18 (I): N 118.990 118.990 121.586 -2.596 RESID 18 (I): HA 3.977 3.977 4.112 -0.135 RESID 18 (I): C 173.820 173.820 177.265 -3.445 RESID 18 (I): CA 63.590 63.590 62.953 0.638 RESID 18 (I): CB 38.724 38.724 38.603 0.120 RESID 18 (I): H 7.557 7.557 7.593 -0.036 RESID 19 (S): N 116.128 116.128 115.196 0.932 RESID 19 (S): HA 4.510 4.510 4.368 0.142 RESID 19 (S): C 172.948 172.948 174.630 -1.682 RESID 19 (S): CA 58.200 58.200 59.859 -1.659 RESID 19 (S): CB 63.800 63.800 64.023 -0.223 RESID 19 (S): H 8.418 8.418 8.128 0.290 RESID 20 (G): N 110.984 110.984 108.479 2.505 RESID 20 (G): C 172.948 172.948 172.131 0.817 RESID 20 (G): CA 45.398 45.398 45.442 -0.044 RESID 20 (G): H 8.243 8.243 7.602 0.641 RESID 21 (S): N 114.951 114.951 115.753 -0.802 RESID 21 (S): HA 4.535 4.535 4.901 -0.366 RESID 21 (S): C 175.376 175.376 174.084 1.292 RESID 21 (S): CA 57.930 57.930 58.012 -0.082 RESID 21 (S): CB 64.080 64.080 64.766 -0.686 RESID 21 (S): H 8.250 8.250 8.341 -0.091 RESID 22 (S): N 118.334 118.334 119.268 -0.934 RESID 22 (S): HA 4.449 4.449 4.470 -0.021 RESID 22 (S): C 174.863 174.863 174.564 0.299 RESID 22 (S): CA 57.767 57.767 59.659 -1.892 RESID 22 (S): CB 63.598 63.598 63.660 -0.062 RESID 22 (S): H 8.427 8.427 8.541 -0.114 RESID 23 (N): N 120.784 120.784 117.677 3.107 RESID 23 (N): HA 4.810 4.810 4.855 -0.045 RESID 23 (N): C 175.364 175.364 174.638 0.726 RESID 23 (N): CA 53.174 53.174 52.842 0.332 RESID 23 (N): CB 38.467 38.467 40.143 -1.676 RESID 23 (N): H 8.453 8.453 7.923 0.530 RESID 24 (T): N 115.660 115.660 118.672 -3.012 RESID 24 (T): HA 4.346 4.346 4.218 0.128 RESID 24 (T): C 173.428 173.428 175.148 -1.720 RESID 24 (T): CA 62.126 62.126 65.092 -2.966 RESID 24 (T): CB 68.777 68.777 68.845 -0.068 RESID 24 (T): H 8.417 8.417 8.742 -0.325 RESID 25 (L): N 121.190 121.190 119.664 1.526 RESID 25 (L): HA 4.294 4.294 4.452 -0.158 RESID 25 (L): C 173.951 173.951 176.375 -2.424 RESID 25 (L): CA 56.248 56.248 55.585 0.663 RESID 25 (L): CB 42.307 42.307 42.164 0.143 RESID 25 (L): H 8.218 8.218 7.719 0.499 RESID 26 (T): N 106.988 106.988 111.866 -4.878 RESID 26 (T): HA 4.230 4.230 4.482 -0.252 RESID 26 (T): C 171.429 171.429 174.479 -3.050 RESID 26 (T): CA 60.631 60.631 61.691 -1.060 RESID 26 (T): CB 68.296 68.296 69.951 -1.655 RESID 26 (T): H 7.791 7.791 7.857 -0.066 RESID 27 (T): N 121.441 121.441 119.615 1.826 RESID 27 (T): HA 3.976 3.976 3.974 0.002 RESID 27 (T): C 175.121 175.121 175.929 -0.808 RESID 27 (T): CA 68.900 68.900 66.804 2.096 RESID 27 (T): CB 65.100 65.100 68.913 -3.813 RESID 27 (T): H 7.370 7.370 8.234 -0.864 RESID 28 (C): N 121.174 121.174 115.291 5.883 RESID 28 (C): HA 4.010 4.010 4.527 -0.517 RESID 28 (C): C 174.930 174.930 175.447 -0.517 RESID 28 (C): CA 59.809 59.809 58.787 1.022 RESID 28 (C): CB 31.757 31.757 25.899 5.857 RESID 28 (C): H 9.321 9.321 8.520 0.801 RESID 29 (R): N 115.643 115.643 119.895 -4.252 RESID 29 (R): HA 3.223 3.223 4.146 -0.923 RESID 29 (R): C 177.619 177.619 174.323 3.296 RESID 29 (R): CA 52.830 52.830 55.715 -2.885 RESID 29 (R): CB 31.268 31.268 30.142 1.126 RESID 29 (R): H 7.880 7.880 7.478 0.402 RESID 30 (N): N 113.854 113.854 115.960 -2.106 RESID 30 (N): HA 4.586 4.586 4.539 0.047 RESID 30 (N): C 174.972 174.972 175.810 -0.838 RESID 30 (N): CA 51.476 51.476 51.445 0.031 RESID 30 (N): CB 41.353 41.353 40.380 0.973 RESID 30 (N): H 6.816 6.816 7.326 -0.510 RESID 31 (S): N 113.788 113.788 114.400 -0.612 RESID 31 (S): HA 4.172 4.172 4.319 -0.147 RESID 31 (S): C 174.820 174.820 175.202 -0.382 RESID 31 (S): CA 61.080 61.080 61.608 -0.528 RESID 31 (S): CB 63.425 63.425 62.817 0.608 RESID 31 (S): H 8.873 8.873 8.702 0.171 RESID 32 (R): N 119.696 119.696 118.630 1.066 RESID 32 (R): HA 4.207 4.207 4.336 -0.129 RESID 32 (R): C 175.482 175.482 176.169 -0.687 RESID 32 (R): CA 57.018 57.018 56.318 0.700 RESID 32 (R): CB 29.732 29.732 30.464 -0.732 RESID 32 (R): H 8.104 8.104 8.092 0.012 RESID 33 (C): N 123.061 123.061 121.835 1.226 RESID 33 (C): HA 4.687 4.687 5.039 -0.352 RESID 33 (C): C 173.064 173.064 173.794 -0.730 RESID 33 (C): CA 55.700 55.700 55.683 0.017 RESID 33 (C): CB 31.954 31.954 28.857 3.097 RESID 33 (C): H 7.766 7.766 7.893 -0.127 RESID 34 (P): HA 4.292 4.292 4.421 -0.129 RESID 34 (P): CA 64.266 64.266 64.868 -0.602 RESID 34 (P): CB 32.158 32.158 31.361 0.797 RESID 35 (C): N 129.050 129.050 116.232 12.818 RESID 35 (C): HA 3.630 3.630 4.306 -0.676 RESID 35 (C): C 171.254 171.254 176.446 -5.192 RESID 35 (C): CA 62.585 62.585 62.966 -0.381 RESID 35 (C): CB 29.247 29.247 26.574 2.673 RESID 35 (C): H 8.368 8.368 7.682 0.686 RESID 36 (Y): N 124.364 124.364 122.005 2.359 RESID 36 (Y): HA 4.060 4.060 3.879 0.181 RESID 36 (Y): C 172.650 172.650 177.796 -5.146 RESID 36 (Y): CA 62.121 62.121 61.424 0.697 RESID 36 (Y): CB 37.921 37.921 38.319 -0.398 RESID 36 (Y): H 8.197 8.197 7.910 0.287 RESID 37 (K): N 117.214 117.214 119.024 -1.810 RESID 37 (K): HA 3.779 3.779 3.833 -0.054 RESID 37 (K): C 172.650 172.650 176.824 -4.174 RESID 37 (K): CA 58.396 58.396 58.553 -0.157 RESID 37 (K): CB 32.632 32.632 32.472 0.160 RESID 37 (K): H 8.441 8.441 7.933 0.508 RESID 38 (S): N 109.671 109.671 112.323 -2.652 RESID 38 (S): HA 4.348 4.348 4.377 -0.029 RESID 38 (S): C 173.566 173.566 173.403 0.163 RESID 38 (S): CA 56.469 56.469 58.046 -1.577 RESID 38 (S): CB 63.461 63.461 63.745 -0.284 RESID 38 (S): H 7.180 7.180 7.530 -0.350 RESID 39 (Y): N 116.096 116.096 116.895 -0.799 RESID 39 (Y): HA 3.087 3.087 3.650 -0.563 RESID 39 (Y): C 176.728 176.728 174.720 2.008 RESID 39 (Y): CA 58.616 58.616 59.182 -0.566 RESID 39 (Y): CB 34.550 34.550 35.512 -0.962 RESID 39 (Y): H 7.410 7.410 6.982 0.428 RESID 40 (N): N 116.549 116.549 117.093 -0.544 RESID 40 (N): HA 5.003 5.003 4.956 0.047 RESID 40 (N): C 176.083 176.083 174.240 1.843 RESID 40 (N): CA 52.144 52.144 52.426 -0.282 RESID 40 (N): CB 43.554 43.554 40.859 2.695 RESID 40 (N): H 8.257 8.257 8.181 0.076 RESID 41 (S): N 115.071 115.071 113.850 1.221 RESID 41 (S): HA 4.477 4.477 4.998 -0.521 RESID 41 (S): C 174.850 174.850 175.279 -0.429 RESID 41 (S): CA 57.625 57.625 57.463 0.162 RESID 41 (S): CB 65.000 65.000 65.121 -0.120 RESID 41 (S): H 8.720 8.720 8.255 0.465 RESID 42 (C): N 115.950 115.950 124.082 -8.132 RESID 42 (C): HA 5.680 5.680 4.626 1.054 RESID 42 (C): C 174.850 174.850 174.695 0.155 RESID 42 (C): CA 59.784 59.784 59.095 0.689 RESID 42 (C): CB 31.948 31.948 24.539 7.409 RESID 42 (C): H 8.696 8.696 8.648 0.048 RESID 43 (A): N 124.417 124.417 125.912 -1.495 RESID 43 (A): HA 4.217 4.217 4.609 -0.392 RESID 43 (A): C 173.572 173.572 176.646 -3.074 RESID 43 (A): CA 54.329 54.329 51.516 2.813 RESID 43 (A): CB 17.835 17.835 20.210 -2.375 RESID 43 (A): H 8.002 8.002 7.777 0.225 RESID 44 (G): N 113.524 113.524 111.115 2.409 RESID 44 (G): C 170.263 170.263 174.331 -4.068 RESID 44 (G): CA 45.717 45.717 45.117 0.600 RESID 44 (G): H 8.932 8.932 8.715 0.217 RESID 45 (C): N 120.184 120.184 118.403 1.781 RESID 45 (C): HA 4.076 4.076 4.706 -0.630 RESID 45 (C): C 170.263 170.263 175.341 -5.078 RESID 45 (C): CA 61.886 61.886 58.093 3.793 RESID 45 (C): CB 33.622 33.622 29.443 4.179 RESID 45 (C): H 7.641 7.641 7.884 -0.243 RESID 46 (H): N 118.156 118.156 118.699 -0.543 RESID 46 (H): HA 5.050 5.050 4.708 0.342 RESID 46 (H): C 174.223 174.223 175.071 -0.848 RESID 46 (H): CA 54.489 54.489 55.281 -0.792 RESID 46 (H): CB 29.688 29.688 29.682 0.006 RESID 46 (H): H 8.234 8.234 8.646 -0.412 RESID 47 (C): N 118.354 118.354 116.923 1.431 RESID 47 (C): HA 4.822 4.822 4.930 -0.108 RESID 47 (C): C 176.296 176.296 175.090 1.206 RESID 47 (C): CA 55.596 55.596 56.740 -1.144 RESID 47 (C): CB 33.238 33.238 27.127 6.111 RESID 47 (C): H 7.403 7.403 7.934 -0.531 RESID 48 (V): N 118.968 118.968 124.651 -5.683 RESID 48 (V): HA 4.231 4.231 4.200 0.031 RESID 48 (V): C 174.265 174.265 176.293 -2.028 RESID 48 (V): CA 61.231 61.231 61.911 -0.680 RESID 48 (V): CB 34.698 34.698 32.933 1.765 RESID 48 (V): H 8.205 8.205 8.848 -0.643 RESID 49 (G): N 115.726 115.726 114.971 0.755 RESID 49 (G): C 174.223 174.223 173.617 0.606 RESID 49 (G): CA 46.113 46.113 45.120 0.993 RESID 49 (G): H 8.634 8.634 8.669 -0.035 RESID 50 (C): N 119.917 119.917 119.629 0.288 RESID 50 (C): HA 3.157 3.157 4.484 -1.327 RESID 50 (C): C 173.428 173.428 174.527 -1.099 RESID 50 (C): CA 63.346 63.346 58.100 5.246 RESID 50 (C): CB 33.126 33.126 27.518 5.608 RESID 50 (C): H 7.670 7.670 8.370 -0.700 RESID 51 (K): N 128.057 128.057 129.270 -1.213 RESID 51 (K): HA 4.598 4.598 4.428 0.170 RESID 51 (K): C 171.776 171.776 174.771 -2.995 RESID 51 (K): CA 54.036 54.036 54.989 -0.953 RESID 51 (K): CB 31.725 31.725 32.962 -1.237 RESID 51 (K): H 7.934 7.934 8.511 -0.577 RESID 52 (N): N 125.259 125.259 123.101 2.158 RESID 52 (N): HA 4.767 4.767 5.169 -0.402 RESID 52 (N): C 171.776 171.776 174.361 -2.585 RESID 52 (N): CA 52.250 52.250 49.865 2.385 RESID 52 (N): CB 39.520 39.520 40.347 -0.827 RESID 52 (N): H 9.076 9.076 8.363 0.713 RESID 53 (P): HA 4.463 4.463 4.388 0.075 RESID 53 (P): CA 63.131 63.131 64.037 -0.906 RESID 53 (P): CB 32.331 32.331 32.409 -0.078 RESID 54 (H): N 121.186 121.186 119.711 1.475 RESID 54 (H): HA 4.514 4.514 4.864 -0.350 RESID 54 (H): C 172.204 172.204 174.816 -2.612 RESID 54 (H): CA 56.304 56.304 55.173 1.131 RESID 54 (H): CB 27.908 27.908 29.753 -1.845 RESID 54 (H): H 8.236 8.236 8.908 -0.672 RESID 55 (K): N 123.556 123.556 125.316 -1.760 RESID 55 (K): HA 4.461 4.461 4.657 -0.196 RESID 55 (K): C 175.066 175.066 176.253 -1.187 RESID 55 (K): CA 55.320 55.320 54.283 1.037 RESID 55 (K): CB 34.106 34.106 33.566 0.540 RESID 55 (K): H 8.470 8.470 7.798 0.672 RESID 56 (E): N 121.100 121.100 121.639 -0.539 RESID 56 (E): HA 4.351 4.351 4.361 -0.010 RESID 56 (E): C 173.210 173.210 175.481 -2.271 RESID 56 (E): CA 56.363 56.363 56.382 -0.019 RESID 56 (E): CB 30.623 30.623 29.737 0.886 RESID 56 (E): H 8.523 8.523 8.675 -0.152 RESID 57 (D): N 121.579 121.579 127.760 -6.181 RESID 57 (D): HA 4.669 4.669 4.759 -0.090 RESID 57 (D): C 173.845 173.845 175.088 -1.243 RESID 57 (D): CA 54.291 54.291 54.232 0.059 RESID 57 (D): CB 41.452 41.452 41.524 -0.072 RESID 57 (D): H 8.396 8.396 8.179 0.217 RESID 58 (Y): N 120.844 120.844 125.013 -4.169 RESID 58 (Y): HA 4.517 4.517 4.792 -0.275 RESID 58 (Y): C 173.968 173.968 174.531 -0.563 RESID 58 (Y): CA 57.796 57.796 57.026 0.770 RESID 58 (Y): CB 38.958 38.958 40.434 -1.476 RESID 58 (Y): H 8.176 8.176 8.381 -0.205 N HA C CA CB H RESID 10 (P): ----- -0.125 ----- -0.217 -0.294 ----- RESID 11 (K): -1.348 -0.229 -1.239 0.317 -1.224 0.136 RESID 12 (P): ----- 0.003 -48.294 0.131 -0.142 ----- RESID 13 (K): -3.051 0.508 -2.913 -0.174 2.505 -0.197 RESID 14 (C): 5.085 0.456 -1.875 -1.375 5.765 1.225 RESID 15 (R): -2.636 -0.258 -0.467 -0.781 1.231 0.341 RESID 16 (C): 4.975 -0.121 -2.112 -1.482 5.872 -0.805 RESID 17 (G): -5.947 ----- -0.592 -0.732 ----- -0.079 RESID 18 (I): -2.596 -0.135 -3.445 0.638 0.120 -0.036 RESID 19 (S): 0.932 0.142 -1.682 -1.659 -0.223 0.290 RESID 20 (G): 2.505 ----- 0.817 -0.044 ----- 0.641 RESID 21 (S): -0.802 -0.366 1.292 -0.082 -0.686 -0.091 RESID 22 (S): -0.934 -0.021 0.299 -1.892 -0.062 -0.114 RESID 23 (N): 3.107 -0.045 0.726 0.332 -1.676 0.530 RESID 24 (T): -3.012 0.128 -1.720 -2.966 -0.068 -0.325 RESID 25 (L): 1.526 -0.158 -2.424 0.663 0.143 0.499 RESID 26 (T): -4.878 -0.252 -3.050 -1.060 -1.655 -0.066 RESID 27 (T): 1.826 0.002 -0.808 2.096 -3.813 -0.864 RESID 28 (C): 5.883 -0.517 -0.517 1.022 5.857 0.801 RESID 29 (R): -4.252 -0.923 3.296 -2.885 1.126 0.402 RESID 30 (N): -2.106 0.047 -0.838 0.031 0.973 -0.510 RESID 31 (S): -0.612 -0.147 -0.382 -0.528 0.608 0.171 RESID 32 (R): 1.066 -0.129 -0.687 0.700 -0.732 0.012 RESID 33 (C): 1.226 -0.352 -0.730 0.017 3.097 -0.127 RESID 34 (P): ----- -0.129 ----- -0.602 0.797 ----- RESID 35 (C): 12.818 -0.676 -5.192 -0.381 2.673 0.686 RESID 36 (Y): 2.359 0.181 -5.146 0.697 -0.398 0.287 RESID 37 (K): -1.810 -0.054 -4.174 -0.157 0.160 0.508 RESID 38 (S): -2.652 -0.029 0.163 -1.577 -0.284 -0.350 RESID 39 (Y): -0.799 -0.563 2.008 -0.566 -0.962 0.428 RESID 40 (N): -0.544 0.047 1.843 -0.282 2.695 0.076 RESID 41 (S): 1.221 -0.521 -0.429 0.162 -0.120 0.465 RESID 42 (C): -8.132 1.054 0.155 0.689 7.409 0.048 RESID 43 (A): -1.495 -0.392 -3.074 2.813 -2.375 0.225 RESID 44 (G): 2.409 ----- -4.068 0.600 ----- 0.217 RESID 45 (C): 1.781 -0.630 -5.078 3.793 4.179 -0.243 RESID 46 (H): -0.543 0.342 -0.848 -0.792 0.006 -0.412 RESID 47 (C): 1.431 -0.108 1.206 -1.144 6.111 -0.531 RESID 48 (V): -5.683 0.031 -2.028 -0.680 1.765 -0.643 RESID 49 (G): 0.755 ----- 0.606 0.993 ----- -0.035 RESID 50 (C): 0.288 -1.327 -1.099 5.246 5.608 -0.700 RESID 51 (K): -1.213 0.170 -2.995 -0.953 -1.237 -0.577 RESID 52 (N): 2.158 -0.402 -2.585 2.385 -0.827 0.713 RESID 53 (P): ----- 0.075 ----- -0.906 -0.078 ----- RESID 54 (H): 1.475 -0.350 -2.612 1.131 -1.845 -0.672 RESID 55 (K): -1.760 -0.196 -1.187 1.037 0.540 0.672 RESID 56 (E): -0.539 -0.010 -2.271 -0.019 0.886 -0.152 RESID 57 (D): -6.181 -0.090 -1.243 0.059 -0.072 0.217 RESID 58 (Y): -4.169 -0.275 -0.563 0.770 -1.476 -0.205 DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 45 Average Difference: 0.286 +/- 3.651 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 54 Average Difference: 0.084 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 7.474 ppm Count: 46 Average Difference: 2.303 +/- 7.188 ppm DATA CS_STAT_INFO CA RMS: 1.453 ppm Count: 50 Average Difference: -0.046 +/- 1.467 ppm DATA CS_STAT_INFO CB RMS: 2.640 ppm Count: 46 Average Difference: -0.847 +/- 2.529 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 45 Average Difference: -0.041 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.593 0.190 RESID 9 (P): CA 61.807 61.807 61.827 -0.020 RESID 9 (P): CB 30.791 30.791 31.680 -0.889 RESID 10 (P): HA 4.403 4.403 4.431 -0.028 RESID 10 (P): CA 62.734 62.734 63.346 -0.612 RESID 10 (P): CB 31.888 31.888 31.745 0.142 RESID 11 (K): N 124.307 124.307 123.293 1.014 RESID 11 (K): HA 4.515 4.515 4.809 -0.294 RESID 11 (K): C 173.272 173.272 174.235 -0.963 RESID 11 (K): CA 54.281 54.281 53.049 1.232 RESID 11 (K): CB 31.920 31.920 33.135 -1.215 RESID 11 (K): H 8.380 8.380 7.928 0.452 RESID 12 (P): HA 4.436 4.436 4.377 0.059 RESID 12 (P): C 127.380 127.380 175.883 -48.503 RESID 12 (P): CA 62.793 62.793 62.602 0.191 RESID 12 (P): CB 32.082 32.082 32.169 -0.087 RESID 13 (K): N 118.851 118.851 122.483 -3.632 RESID 13 (K): HA 5.147 5.147 4.568 0.579 RESID 13 (K): C 173.408 173.408 176.493 -3.085 RESID 13 (K): CA 54.457 54.457 54.974 -0.517 RESID 13 (K): CB 34.841 34.841 33.039 1.802 RESID 13 (K): H 8.064 8.064 8.280 -0.216 RESID 14 (C): N 127.385 127.385 122.008 5.377 RESID 14 (C): HA 5.228 5.228 4.738 0.490 RESID 14 (C): C 173.408 173.408 175.261 -1.853 RESID 14 (C): CA 56.592 56.592 56.747 -0.155 RESID 14 (C): CB 34.861 34.861 30.357 4.504 RESID 14 (C): H 9.943 9.943 8.264 1.679 RESID 15 (R): N 117.940 117.940 119.563 -1.623 RESID 15 (R): HA 4.346 4.346 4.562 -0.216 RESID 15 (R): C 175.808 175.808 176.194 -0.386 RESID 15 (R): CA 54.371 54.371 55.066 -0.695 RESID 15 (R): CB 30.731 30.731 29.539 1.192 RESID 15 (R): H 8.835 8.835 8.459 0.376 RESID 16 (C): N 122.323 122.323 117.997 4.326 RESID 16 (C): HA 4.024 4.024 4.906 -0.882 RESID 16 (C): C 174.360 174.360 176.452 -2.092 RESID 16 (C): CA 60.239 60.239 60.520 -0.281 RESID 16 (C): CB 32.451 32.451 26.241 6.210 RESID 16 (C): H 7.433 7.433 8.293 -0.860 RESID 17 (G): N 108.065 108.065 114.242 -6.177 RESID 17 (G): C 174.518 174.518 175.276 -0.758 RESID 17 (G): CA 45.560 45.560 46.306 -0.746 RESID 17 (G): H 8.788 8.788 8.264 0.524 RESID 18 (I): N 118.990 118.990 121.925 -2.935 RESID 18 (I): HA 3.977 3.977 4.097 -0.120 RESID 18 (I): C 173.820 173.820 176.318 -2.498 RESID 18 (I): CA 63.590 63.590 63.173 0.417 RESID 18 (I): CB 38.724 38.724 38.840 -0.116 RESID 18 (I): H 7.557 7.557 7.577 -0.020 RESID 19 (S): N 116.128 116.128 117.258 -1.130 RESID 19 (S): HA 4.510 4.510 4.666 -0.156 RESID 19 (S): C 172.948 172.948 173.082 -0.134 RESID 19 (S): CA 58.200 58.200 57.968 0.233 RESID 19 (S): CB 63.800 63.800 63.782 0.018 RESID 19 (S): H 8.418 8.418 8.450 -0.032 RESID 20 (G): N 110.984 110.984 112.137 -1.153 RESID 20 (G): C 172.948 172.948 174.662 -1.714 RESID 20 (G): CA 45.398 45.398 45.149 0.249 RESID 20 (G): H 8.243 8.243 8.345 -0.102 RESID 21 (S): N 114.951 114.951 117.205 -2.254 RESID 21 (S): HA 4.535 4.535 4.421 0.114 RESID 21 (S): C 175.376 175.376 175.564 -0.188 RESID 21 (S): CA 57.930 57.930 59.074 -1.144 RESID 21 (S): CB 64.080 64.080 63.188 0.893 RESID 21 (S): H 8.250 8.250 8.240 0.010 RESID 22 (S): N 118.334 118.334 119.488 -1.154 RESID 22 (S): HA 4.449 4.449 4.536 -0.087 RESID 22 (S): C 174.863 174.863 172.975 1.888 RESID 22 (S): CA 57.767 57.767 57.815 -0.048 RESID 22 (S): CB 63.598 63.598 62.231 1.367 RESID 22 (S): H 8.427 8.427 8.055 0.372 RESID 23 (N): N 120.784 120.784 118.174 2.610 RESID 23 (N): HA 4.810 4.810 4.513 0.297 RESID 23 (N): C 175.364 175.364 175.969 -0.605 RESID 23 (N): CA 53.174 53.174 53.865 -0.691 RESID 23 (N): CB 38.467 38.467 38.389 0.078 RESID 23 (N): H 8.453 8.453 7.868 0.585 RESID 24 (T): N 115.660 115.660 113.025 2.635 RESID 24 (T): HA 4.346 4.346 4.116 0.230 RESID 24 (T): C 173.428 173.428 174.647 -1.219 RESID 24 (T): CA 62.126 62.126 64.263 -2.137 RESID 24 (T): CB 68.777 68.777 68.955 -0.178 RESID 24 (T): H 8.417 8.417 8.464 -0.047 RESID 25 (L): N 121.190 121.190 119.657 1.533 RESID 25 (L): HA 4.294 4.294 4.514 -0.220 RESID 25 (L): C 173.951 173.951 176.701 -2.750 RESID 25 (L): CA 56.248 56.248 54.964 1.284 RESID 25 (L): CB 42.307 42.307 41.333 0.974 RESID 25 (L): H 8.218 8.218 7.760 0.458 RESID 26 (T): N 106.988 106.988 111.503 -4.515 RESID 26 (T): HA 4.230 4.230 4.607 -0.377 RESID 26 (T): C 171.429 171.429 175.582 -4.153 RESID 26 (T): CA 60.631 60.631 61.638 -1.007 RESID 26 (T): CB 68.296 68.296 69.986 -1.690 RESID 26 (T): H 7.791 7.791 7.551 0.240 RESID 27 (T): N 121.441 121.441 119.868 1.573 RESID 27 (T): HA 3.976 3.976 4.039 -0.063 RESID 27 (T): C 175.121 175.121 175.678 -0.557 RESID 27 (T): CA 68.900 68.900 66.317 2.583 RESID 27 (T): CB 65.100 65.100 68.361 -3.260 RESID 27 (T): H 7.370 7.370 8.382 -1.012 RESID 28 (C): N 121.174 121.174 116.214 4.960 RESID 28 (C): HA 4.010 4.010 4.475 -0.465 RESID 28 (C): C 174.930 174.930 175.194 -0.264 RESID 28 (C): CA 59.809 59.809 58.854 0.955 RESID 28 (C): CB 31.757 31.757 25.697 6.060 RESID 28 (C): H 9.321 9.321 8.486 0.835 RESID 29 (R): N 115.643 115.643 120.501 -4.858 RESID 29 (R): HA 3.223 3.223 4.139 -0.916 RESID 29 (R): C 177.619 177.619 173.653 3.966 RESID 29 (R): CA 52.830 52.830 55.604 -2.774 RESID 29 (R): CB 31.268 31.268 30.149 1.119 RESID 29 (R): H 7.880 7.880 7.586 0.294 RESID 30 (N): N 113.854 113.854 114.315 -0.461 RESID 30 (N): HA 4.586 4.586 4.504 0.082 RESID 30 (N): C 174.972 174.972 175.346 -0.374 RESID 30 (N): CA 51.476 51.476 51.571 -0.095 RESID 30 (N): CB 41.353 41.353 40.475 0.878 RESID 30 (N): H 6.816 6.816 7.080 -0.264 RESID 31 (S): N 113.788 113.788 113.520 0.268 RESID 31 (S): HA 4.172 4.172 4.442 -0.270 RESID 31 (S): C 174.820 174.820 174.961 -0.141 RESID 31 (S): CA 61.080 61.080 60.355 0.725 RESID 31 (S): CB 63.425 63.425 62.844 0.581 RESID 31 (S): H 8.873 8.873 8.703 0.170 RESID 32 (R): N 119.696 119.696 118.913 0.783 RESID 32 (R): HA 4.207 4.207 4.464 -0.257 RESID 32 (R): C 175.482 175.482 176.467 -0.985 RESID 32 (R): CA 57.018 57.018 55.912 1.106 RESID 32 (R): CB 29.732 29.732 31.020 -1.288 RESID 32 (R): H 8.104 8.104 8.097 0.007 RESID 33 (C): N 123.061 123.061 122.975 0.086 RESID 33 (C): HA 4.687 4.687 4.912 -0.225 RESID 33 (C): C 173.064 173.064 174.131 -1.067 RESID 33 (C): CA 55.700 55.700 56.281 -0.581 RESID 33 (C): CB 31.954 31.954 28.051 3.903 RESID 33 (C): H 7.766 7.766 7.829 -0.063 RESID 34 (P): HA 4.292 4.292 4.311 -0.019 RESID 34 (P): CA 64.266 64.266 65.221 -0.955 RESID 34 (P): CB 32.158 32.158 31.518 0.640 RESID 35 (C): N 129.050 129.050 115.812 13.238 RESID 35 (C): HA 3.630 3.630 4.263 -0.633 RESID 35 (C): C 171.254 171.254 176.640 -5.386 RESID 35 (C): CA 62.585 62.585 63.229 -0.644 RESID 35 (C): CB 29.247 29.247 26.251 2.996 RESID 35 (C): H 8.368 8.368 7.819 0.549 RESID 36 (Y): N 124.364 124.364 122.071 2.293 RESID 36 (Y): HA 4.060 4.060 3.938 0.122 RESID 36 (Y): C 172.650 172.650 177.811 -5.161 RESID 36 (Y): CA 62.121 62.121 61.511 0.610 RESID 36 (Y): CB 37.921 37.921 38.181 -0.260 RESID 36 (Y): H 8.197 8.197 8.002 0.195 RESID 37 (K): N 117.214 117.214 119.244 -2.030 RESID 37 (K): HA 3.779 3.779 3.901 -0.122 RESID 37 (K): C 172.650 172.650 177.359 -4.709 RESID 37 (K): CA 58.396 58.396 58.450 -0.054 RESID 37 (K): CB 32.632 32.632 32.088 0.544 RESID 37 (K): H 8.441 8.441 7.917 0.524 RESID 38 (S): N 109.671 109.671 112.578 -2.907 RESID 38 (S): HA 4.348 4.348 4.353 -0.005 RESID 38 (S): C 173.566 173.566 173.271 0.295 RESID 38 (S): CA 56.469 56.469 58.461 -1.992 RESID 38 (S): CB 63.461 63.461 63.507 -0.046 RESID 38 (S): H 7.180 7.180 7.406 -0.226 RESID 39 (Y): N 116.096 116.096 114.733 1.363 RESID 39 (Y): HA 3.087 3.087 3.349 -0.262 RESID 39 (Y): C 176.728 176.728 174.442 2.286 RESID 39 (Y): CA 58.616 58.616 59.293 -0.677 RESID 39 (Y): CB 34.550 34.550 35.006 -0.456 RESID 39 (Y): H 7.410 7.410 7.070 0.340 RESID 40 (N): N 116.549 116.549 118.194 -1.645 RESID 40 (N): HA 5.003 5.003 4.988 0.015 RESID 40 (N): C 176.083 176.083 174.130 1.953 RESID 40 (N): CA 52.144 52.144 52.742 -0.598 RESID 40 (N): CB 43.554 43.554 40.822 2.732 RESID 40 (N): H 8.257 8.257 8.114 0.143 RESID 41 (S): N 115.071 115.071 114.198 0.873 RESID 41 (S): HA 4.477 4.477 4.674 -0.197 RESID 41 (S): C 174.850 174.850 174.245 0.605 RESID 41 (S): CA 57.625 57.625 57.774 -0.149 RESID 41 (S): CB 65.000 65.000 65.095 -0.095 RESID 41 (S): H 8.720 8.720 8.345 0.375 RESID 42 (C): N 115.950 115.950 119.090 -3.140 RESID 42 (C): HA 5.680 5.680 4.786 0.894 RESID 42 (C): C 174.850 174.850 175.279 -0.429 RESID 42 (C): CA 59.784 59.784 58.040 1.744 RESID 42 (C): CB 31.948 31.948 26.069 5.879 RESID 42 (C): H 8.696 8.696 9.014 -0.318 RESID 43 (A): N 124.417 124.417 124.306 0.111 RESID 43 (A): HA 4.217 4.217 4.224 -0.007 RESID 43 (A): C 173.572 173.572 177.330 -3.758 RESID 43 (A): CA 54.329 54.329 53.055 1.274 RESID 43 (A): CB 17.835 17.835 18.119 -0.284 RESID 43 (A): H 8.002 8.002 8.175 -0.173 RESID 44 (G): N 113.524 113.524 110.892 2.632 RESID 44 (G): C 170.263 170.263 174.557 -4.294 RESID 44 (G): CA 45.717 45.717 44.753 0.964 RESID 44 (G): H 8.932 8.932 8.363 0.569 RESID 45 (C): N 120.184 120.184 119.709 0.475 RESID 45 (C): HA 4.076 4.076 4.617 -0.541 RESID 45 (C): C 170.263 170.263 175.688 -5.425 RESID 45 (C): CA 61.886 61.886 59.497 2.389 RESID 45 (C): CB 33.622 33.622 28.358 5.264 RESID 45 (C): H 7.641 7.641 7.745 -0.104 RESID 46 (H): N 118.156 118.156 118.473 -0.317 RESID 46 (H): HA 5.050 5.050 4.642 0.408 RESID 46 (H): C 174.223 174.223 175.118 -0.895 RESID 46 (H): CA 54.489 54.489 55.546 -1.057 RESID 46 (H): CB 29.688 29.688 29.337 0.351 RESID 46 (H): H 8.234 8.234 8.979 -0.745 RESID 47 (C): N 118.354 118.354 117.319 1.035 RESID 47 (C): HA 4.822 4.822 4.605 0.217 RESID 47 (C): C 176.296 176.296 174.986 1.310 RESID 47 (C): CA 55.596 55.596 57.393 -1.797 RESID 47 (C): CB 33.238 33.238 27.093 6.145 RESID 47 (C): H 7.403 7.403 7.912 -0.509 RESID 48 (V): N 118.968 118.968 125.519 -6.551 RESID 48 (V): HA 4.231 4.231 4.268 -0.037 RESID 48 (V): C 174.265 174.265 176.326 -2.061 RESID 48 (V): CA 61.231 61.231 61.521 -0.290 RESID 48 (V): CB 34.698 34.698 32.208 2.490 RESID 48 (V): H 8.205 8.205 8.582 -0.377 RESID 49 (G): N 115.726 115.726 115.280 0.446 RESID 49 (G): C 174.223 174.223 173.505 0.718 RESID 49 (G): CA 46.113 46.113 45.148 0.965 RESID 49 (G): H 8.634 8.634 8.742 -0.108 RESID 50 (C): N 119.917 119.917 119.792 0.125 RESID 50 (C): HA 3.157 3.157 4.570 -1.413 RESID 50 (C): C 173.428 173.428 174.646 -1.218 RESID 50 (C): CA 63.346 63.346 57.664 5.682 RESID 50 (C): CB 33.126 33.126 27.475 5.651 RESID 50 (C): H 7.670 7.670 8.315 -0.645 RESID 51 (K): N 128.057 128.057 129.846 -1.789 RESID 51 (K): HA 4.598 4.598 4.424 0.174 RESID 51 (K): C 171.776 171.776 174.846 -3.070 RESID 51 (K): CA 54.036 54.036 54.622 -0.586 RESID 51 (K): CB 31.725 31.725 32.518 -0.793 RESID 51 (K): H 7.934 7.934 8.464 -0.530 RESID 52 (N): N 125.259 125.259 122.520 2.739 RESID 52 (N): HA 4.767 4.767 5.151 -0.384 RESID 52 (N): C 171.776 171.776 174.933 -3.157 RESID 52 (N): CA 52.250 52.250 49.961 2.289 RESID 52 (N): CB 39.520 39.520 39.810 -0.290 RESID 52 (N): H 9.076 9.076 8.431 0.645 RESID 53 (P): HA 4.463 4.463 4.442 0.021 RESID 53 (P): CA 63.131 63.131 63.642 -0.510 RESID 53 (P): CB 32.331 32.331 32.186 0.145 RESID 54 (H): N 121.186 121.186 120.279 0.907 RESID 54 (H): HA 4.514 4.514 4.704 -0.190 RESID 54 (H): C 172.204 172.204 174.444 -2.240 RESID 54 (H): CA 56.304 56.304 56.001 0.303 RESID 54 (H): CB 27.908 27.908 31.501 -3.593 RESID 54 (H): H 8.236 8.236 8.747 -0.511 RESID 55 (K): N 123.556 123.556 120.819 2.737 RESID 55 (K): HA 4.461 4.461 4.380 0.081 RESID 55 (K): C 175.066 175.066 175.410 -0.344 RESID 55 (K): CA 55.320 55.320 54.979 0.341 RESID 55 (K): CB 34.106 34.106 36.288 -2.183 RESID 55 (K): H 8.470 8.470 8.522 -0.052 RESID 56 (E): N 121.100 121.100 125.678 -4.578 RESID 56 (E): HA 4.351 4.351 4.336 0.015 RESID 56 (E): C 173.210 173.210 175.091 -1.881 RESID 56 (E): CA 56.363 56.363 55.996 0.367 RESID 56 (E): CB 30.623 30.623 28.631 1.992 RESID 56 (E): H 8.523 8.523 8.670 -0.147 RESID 57 (D): N 121.579 121.579 123.946 -2.367 RESID 57 (D): HA 4.669 4.669 4.804 -0.135 RESID 57 (D): C 173.845 173.845 175.080 -1.235 RESID 57 (D): CA 54.291 54.291 53.486 0.805 RESID 57 (D): CB 41.452 41.452 42.884 -1.432 RESID 57 (D): H 8.396 8.396 8.163 0.233 RESID 58 (Y): N 120.844 120.844 124.817 -3.973 RESID 58 (Y): HA 4.517 4.517 4.628 -0.111 RESID 58 (Y): C 173.968 173.968 175.161 -1.193 RESID 58 (Y): CA 57.796 57.796 58.167 -0.371 RESID 58 (Y): CB 38.958 38.958 38.484 0.474 RESID 58 (Y): H 8.176 8.176 8.505 -0.329 N HA C CA CB H RESID 10 (P): ----- -0.028 ----- -0.612 0.142 ----- RESID 11 (K): 1.014 -0.294 -0.963 1.232 -1.215 0.452 RESID 12 (P): ----- 0.059 -48.503 0.191 -0.087 ----- RESID 13 (K): -3.632 0.579 -3.085 -0.517 1.802 -0.216 RESID 14 (C): 5.377 0.490 -1.853 -0.155 4.504 1.679 RESID 15 (R): -1.623 -0.216 -0.386 -0.695 1.192 0.376 RESID 16 (C): 4.326 -0.882 -2.092 -0.281 6.210 -0.860 RESID 17 (G): -6.177 ----- -0.758 -0.746 ----- 0.524 RESID 18 (I): -2.935 -0.120 -2.498 0.417 -0.116 -0.020 RESID 19 (S): -1.130 -0.156 -0.134 0.233 0.018 -0.032 RESID 20 (G): -1.153 ----- -1.714 0.249 ----- -0.102 RESID 21 (S): -2.254 0.114 -0.188 -1.144 0.893 0.010 RESID 22 (S): -1.154 -0.087 1.888 -0.048 1.367 0.372 RESID 23 (N): 2.610 0.297 -0.605 -0.691 0.078 0.585 RESID 24 (T): 2.635 0.230 -1.219 -2.137 -0.178 -0.047 RESID 25 (L): 1.533 -0.220 -2.750 1.284 0.974 0.458 RESID 26 (T): -4.515 -0.377 -4.153 -1.007 -1.690 0.240 RESID 27 (T): 1.573 -0.063 -0.557 2.583 -3.260 -1.012 RESID 28 (C): 4.960 -0.465 -0.264 0.955 6.060 0.835 RESID 29 (R): -4.858 -0.916 3.966 -2.774 1.119 0.294 RESID 30 (N): -0.461 0.082 -0.374 -0.095 0.878 -0.264 RESID 31 (S): 0.268 -0.270 -0.141 0.725 0.581 0.170 RESID 32 (R): 0.783 -0.257 -0.985 1.106 -1.288 0.007 RESID 33 (C): 0.086 -0.225 -1.067 -0.581 3.903 -0.063 RESID 34 (P): ----- -0.019 ----- -0.955 0.640 ----- RESID 35 (C): 13.238 -0.633 -5.386 -0.644 2.996 0.549 RESID 36 (Y): 2.293 0.122 -5.161 0.610 -0.260 0.195 RESID 37 (K): -2.030 -0.122 -4.709 -0.054 0.544 0.524 RESID 38 (S): -2.907 -0.005 0.295 -1.992 -0.046 -0.226 RESID 39 (Y): 1.363 -0.262 2.286 -0.677 -0.456 0.340 RESID 40 (N): -1.645 0.015 1.953 -0.598 2.732 0.143 RESID 41 (S): 0.873 -0.197 0.605 -0.149 -0.095 0.375 RESID 42 (C): -3.140 0.894 -0.429 1.744 5.879 -0.318 RESID 43 (A): 0.111 -0.007 -3.758 1.274 -0.284 -0.173 RESID 44 (G): 2.632 ----- -4.294 0.964 ----- 0.569 RESID 45 (C): 0.475 -0.541 -5.425 2.389 5.264 -0.104 RESID 46 (H): -0.317 0.408 -0.895 -1.057 0.351 -0.745 RESID 47 (C): 1.035 0.217 1.310 -1.797 6.145 -0.509 RESID 48 (V): -6.551 -0.037 -2.061 -0.290 2.490 -0.377 RESID 49 (G): 0.446 ----- 0.718 0.965 ----- -0.108 RESID 50 (C): 0.125 -1.413 -1.218 5.682 5.651 -0.645 RESID 51 (K): -1.789 0.174 -3.070 -0.586 -0.793 -0.530 RESID 52 (N): 2.739 -0.384 -3.157 2.289 -0.290 0.645 RESID 53 (P): ----- 0.021 ----- -0.510 0.145 ----- RESID 54 (H): 0.907 -0.190 -2.240 0.303 -3.593 -0.511 RESID 55 (K): 2.737 0.081 -0.344 0.341 -2.183 -0.052 RESID 56 (E): -4.578 0.015 -1.881 0.367 1.992 -0.147 RESID 57 (D): -2.367 -0.135 -1.235 0.805 -1.432 0.233 RESID 58 (Y): -3.973 -0.111 -1.193 -0.371 0.474 -0.329 DATA CS_STAT_INFO N RMS: 3.430 ppm Count: 45 Average Difference: 0.112 +/- 3.467 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 54 Average Difference: 0.070 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 7.545 ppm Count: 46 Average Difference: 2.342 +/- 7.252 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 50 Average Difference: -0.110 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 2.635 ppm Count: 46 Average Difference: -1.019 +/- 2.457 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 45 Average Difference: -0.049 +/- 0.494 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.792 -0.009 RESID 9 (P): CA 61.807 61.807 62.126 -0.319 RESID 9 (P): CB 30.791 30.791 31.500 -0.709 RESID 10 (P): HA 4.403 4.403 4.528 -0.125 RESID 10 (P): CA 62.734 62.734 62.496 0.238 RESID 10 (P): CB 31.888 31.888 32.688 -0.800 RESID 11 (K): N 124.307 124.307 122.732 1.575 RESID 11 (K): HA 4.515 4.515 4.532 -0.017 RESID 11 (K): C 173.272 173.272 174.765 -1.493 RESID 11 (K): CA 54.281 54.281 54.680 -0.399 RESID 11 (K): CB 31.920 31.920 32.031 -0.111 RESID 11 (K): H 8.380 8.380 8.359 0.021 RESID 12 (P): HA 4.436 4.436 4.286 0.150 RESID 12 (P): C 127.380 127.380 175.449 -48.069 RESID 12 (P): CA 62.793 62.793 63.270 -0.477 RESID 12 (P): CB 32.082 32.082 32.170 -0.088 RESID 13 (K): N 118.851 118.851 119.779 -0.928 RESID 13 (K): HA 5.147 5.147 4.600 0.547 RESID 13 (K): C 173.408 173.408 175.768 -2.360 RESID 13 (K): CA 54.457 54.457 54.343 0.114 RESID 13 (K): CB 34.841 34.841 34.045 0.796 RESID 13 (K): H 8.064 8.064 8.153 -0.089 RESID 14 (C): N 127.385 127.385 118.438 8.947 RESID 14 (C): HA 5.228 5.228 4.850 0.378 RESID 14 (C): C 173.408 173.408 174.356 -0.948 RESID 14 (C): CA 56.592 56.592 56.618 -0.026 RESID 14 (C): CB 34.861 34.861 31.770 3.091 RESID 14 (C): H 9.943 9.943 8.089 1.854 RESID 15 (R): N 117.940 117.940 120.001 -2.061 RESID 15 (R): HA 4.346 4.346 4.806 -0.460 RESID 15 (R): C 175.808 175.808 176.026 -0.218 RESID 15 (R): CA 54.371 54.371 55.434 -1.063 RESID 15 (R): CB 30.731 30.731 30.337 0.394 RESID 15 (R): H 8.835 8.835 8.658 0.177 RESID 16 (C): N 122.323 122.323 116.976 5.347 RESID 16 (C): HA 4.024 4.024 4.228 -0.204 RESID 16 (C): C 174.360 174.360 176.165 -1.805 RESID 16 (C): CA 60.239 60.239 61.421 -1.182 RESID 16 (C): CB 32.451 32.451 26.756 5.695 RESID 16 (C): H 7.433 7.433 8.298 -0.865 RESID 17 (G): N 108.065 108.065 112.393 -4.328 RESID 17 (G): C 174.518 174.518 175.580 -1.062 RESID 17 (G): CA 45.560 45.560 46.456 -0.896 RESID 17 (G): H 8.788 8.788 8.908 -0.120 RESID 18 (I): N 118.990 118.990 121.885 -2.895 RESID 18 (I): HA 3.977 3.977 4.136 -0.159 RESID 18 (I): C 173.820 173.820 176.618 -2.798 RESID 18 (I): CA 63.590 63.590 63.681 -0.091 RESID 18 (I): CB 38.724 38.724 38.515 0.209 RESID 18 (I): H 7.557 7.557 7.482 0.075 RESID 19 (S): N 116.128 116.128 116.312 -0.184 RESID 19 (S): HA 4.510 4.510 4.332 0.178 RESID 19 (S): C 172.948 172.948 175.308 -2.360 RESID 19 (S): CA 58.200 58.200 60.113 -1.913 RESID 19 (S): CB 63.800 63.800 62.016 1.784 RESID 19 (S): H 8.418 8.418 7.801 0.617 RESID 20 (G): N 110.984 110.984 114.202 -3.218 RESID 20 (G): C 172.948 172.948 175.214 -2.266 RESID 20 (G): CA 45.398 45.398 45.389 0.009 RESID 20 (G): H 8.243 8.243 8.470 -0.227 RESID 21 (S): N 114.951 114.951 115.319 -0.368 RESID 21 (S): HA 4.535 4.535 4.181 0.353 RESID 21 (S): C 175.376 175.376 174.711 0.665 RESID 21 (S): CA 57.930 57.930 60.223 -2.293 RESID 21 (S): CB 64.080 64.080 62.152 1.928 RESID 21 (S): H 8.250 8.250 7.924 0.326 RESID 22 (S): N 118.334 118.334 120.641 -2.307 RESID 22 (S): HA 4.449 4.449 4.476 -0.027 RESID 22 (S): C 174.863 174.863 174.298 0.565 RESID 22 (S): CA 57.767 57.767 58.232 -0.465 RESID 22 (S): CB 63.598 63.598 62.767 0.831 RESID 22 (S): H 8.427 8.427 8.111 0.316 RESID 23 (N): N 120.784 120.784 125.401 -4.617 RESID 23 (N): HA 4.810 4.810 4.890 -0.080 RESID 23 (N): C 175.364 175.364 175.680 -0.316 RESID 23 (N): CA 53.174 53.174 53.404 -0.230 RESID 23 (N): CB 38.467 38.467 39.171 -0.704 RESID 23 (N): H 8.453 8.453 8.122 0.331 RESID 24 (T): N 115.660 115.660 115.700 -0.040 RESID 24 (T): HA 4.346 4.346 4.040 0.306 RESID 24 (T): C 173.428 173.428 176.095 -2.667 RESID 24 (T): CA 62.126 62.126 65.919 -3.793 RESID 24 (T): CB 68.777 68.777 68.873 -0.096 RESID 24 (T): H 8.417 8.417 8.524 -0.107 RESID 25 (L): N 121.190 121.190 116.210 4.980 RESID 25 (L): HA 4.294 4.294 4.392 -0.098 RESID 25 (L): C 173.951 173.951 176.974 -3.023 RESID 25 (L): CA 56.248 56.248 57.046 -0.798 RESID 25 (L): CB 42.307 42.307 41.630 0.677 RESID 25 (L): H 8.218 8.218 8.108 0.110 RESID 26 (T): N 106.988 106.988 107.489 -0.501 RESID 26 (T): HA 4.230 4.230 4.690 -0.460 RESID 26 (T): C 171.429 171.429 175.426 -3.997 RESID 26 (T): CA 60.631 60.631 59.718 0.913 RESID 26 (T): CB 68.296 68.296 69.786 -1.490 RESID 26 (T): H 7.791 7.791 7.649 0.142 RESID 27 (T): N 121.441 121.441 117.143 4.298 RESID 27 (T): HA 3.976 3.976 4.090 -0.114 RESID 27 (T): C 175.121 175.121 175.356 -0.235 RESID 27 (T): CA 68.900 68.900 65.335 3.565 RESID 27 (T): CB 65.100 65.100 68.596 -3.496 RESID 27 (T): H 7.370 7.370 7.834 -0.464 RESID 28 (C): N 121.174 121.174 116.973 4.201 RESID 28 (C): HA 4.010 4.010 4.558 -0.548 RESID 28 (C): C 174.930 174.930 174.714 0.216 RESID 28 (C): CA 59.809 59.809 58.770 1.039 RESID 28 (C): CB 31.757 31.757 26.405 5.352 RESID 28 (C): H 9.321 9.321 8.345 0.976 RESID 29 (R): N 115.643 115.643 118.485 -2.842 RESID 29 (R): HA 3.223 3.223 3.534 -0.311 RESID 29 (R): C 177.619 177.619 174.483 3.136 RESID 29 (R): CA 52.830 52.830 55.651 -2.821 RESID 29 (R): CB 31.268 31.268 29.048 2.220 RESID 29 (R): H 7.880 7.880 7.395 0.485 RESID 30 (N): N 113.854 113.854 115.253 -1.399 RESID 30 (N): HA 4.586 4.586 4.865 -0.279 RESID 30 (N): C 174.972 174.972 175.450 -0.478 RESID 30 (N): CA 51.476 51.476 52.038 -0.562 RESID 30 (N): CB 41.353 41.353 40.387 0.966 RESID 30 (N): H 6.816 6.816 7.404 -0.588 RESID 31 (S): N 113.788 113.788 113.701 0.087 RESID 31 (S): HA 4.172 4.172 4.464 -0.292 RESID 31 (S): C 174.820 174.820 174.813 0.007 RESID 31 (S): CA 61.080 61.080 60.208 0.872 RESID 31 (S): CB 63.425 63.425 62.698 0.727 RESID 31 (S): H 8.873 8.873 8.821 0.052 RESID 32 (R): N 119.696 119.696 118.592 1.104 RESID 32 (R): HA 4.207 4.207 4.461 -0.254 RESID 32 (R): C 175.482 175.482 176.273 -0.791 RESID 32 (R): CA 57.018 57.018 55.308 1.710 RESID 32 (R): CB 29.732 29.732 30.426 -0.694 RESID 32 (R): H 8.104 8.104 8.109 -0.005 RESID 33 (C): N 123.061 123.061 122.324 0.737 RESID 33 (C): HA 4.687 4.687 4.977 -0.290 RESID 33 (C): C 173.064 173.064 173.448 -0.384 RESID 33 (C): CA 55.700 55.700 55.745 -0.045 RESID 33 (C): CB 31.954 31.954 28.950 3.004 RESID 33 (C): H 7.766 7.766 7.804 -0.038 RESID 34 (P): HA 4.292 4.292 4.489 -0.197 RESID 34 (P): CA 64.266 64.266 64.563 -0.297 RESID 34 (P): CB 32.158 32.158 31.050 1.108 RESID 35 (C): N 129.050 129.050 115.946 13.104 RESID 35 (C): HA 3.630 3.630 4.397 -0.767 RESID 35 (C): C 171.254 171.254 176.724 -5.470 RESID 35 (C): CA 62.585 62.585 62.112 0.473 RESID 35 (C): CB 29.247 29.247 27.329 1.918 RESID 35 (C): H 8.368 8.368 7.690 0.678 RESID 36 (Y): N 124.364 124.364 122.251 2.113 RESID 36 (Y): HA 4.060 4.060 4.049 0.011 RESID 36 (Y): C 172.650 172.650 177.950 -5.300 RESID 36 (Y): CA 62.121 62.121 61.407 0.714 RESID 36 (Y): CB 37.921 37.921 38.267 -0.346 RESID 36 (Y): H 8.197 8.197 7.939 0.258 RESID 37 (K): N 117.214 117.214 117.916 -0.702 RESID 37 (K): HA 3.779 3.779 3.766 0.013 RESID 37 (K): C 172.650 172.650 177.146 -4.496 RESID 37 (K): CA 58.396 58.396 58.384 0.012 RESID 37 (K): CB 32.632 32.632 32.346 0.286 RESID 37 (K): H 8.441 8.441 7.727 0.714 RESID 38 (S): N 109.671 109.671 113.219 -3.548 RESID 38 (S): HA 4.348 4.348 4.589 -0.241 RESID 38 (S): C 173.566 173.566 173.871 -0.305 RESID 38 (S): CA 56.469 56.469 57.767 -1.298 RESID 38 (S): CB 63.461 63.461 64.131 -0.670 RESID 38 (S): H 7.180 7.180 7.472 -0.292 RESID 39 (Y): N 116.096 116.096 115.664 0.432 RESID 39 (Y): HA 3.087 3.087 3.866 -0.779 RESID 39 (Y): C 176.728 176.728 173.613 3.115 RESID 39 (Y): CA 58.616 58.616 59.332 -0.716 RESID 39 (Y): CB 34.550 34.550 35.250 -0.700 RESID 39 (Y): H 7.410 7.410 7.561 -0.151 RESID 40 (N): N 116.549 116.549 117.369 -0.820 RESID 40 (N): HA 5.003 5.003 4.892 0.111 RESID 40 (N): C 176.083 176.083 174.228 1.855 RESID 40 (N): CA 52.144 52.144 52.032 0.112 RESID 40 (N): CB 43.554 43.554 41.027 2.527 RESID 40 (N): H 8.257 8.257 8.121 0.136 RESID 41 (S): N 115.071 115.071 112.842 2.229 RESID 41 (S): HA 4.477 4.477 4.851 -0.374 RESID 41 (S): C 174.850 174.850 175.044 -0.194 RESID 41 (S): CA 57.625 57.625 56.992 0.633 RESID 41 (S): CB 65.000 65.000 65.600 -0.600 RESID 41 (S): H 8.720 8.720 8.093 0.627 RESID 42 (C): N 115.950 115.950 122.153 -6.203 RESID 42 (C): HA 5.680 5.680 4.697 0.983 RESID 42 (C): C 174.850 174.850 174.930 -0.080 RESID 42 (C): CA 59.784 59.784 58.900 0.884 RESID 42 (C): CB 31.948 31.948 24.594 7.354 RESID 42 (C): H 8.696 8.696 8.924 -0.228 RESID 43 (A): N 124.417 124.417 126.766 -2.349 RESID 43 (A): HA 4.217 4.217 4.506 -0.289 RESID 43 (A): C 173.572 173.572 177.062 -3.490 RESID 43 (A): CA 54.329 54.329 51.501 2.828 RESID 43 (A): CB 17.835 17.835 18.881 -1.046 RESID 43 (A): H 8.002 8.002 7.715 0.287 RESID 44 (G): N 113.524 113.524 111.573 1.951 RESID 44 (G): C 170.263 170.263 174.067 -3.804 RESID 44 (G): CA 45.717 45.717 45.017 0.700 RESID 44 (G): H 8.932 8.932 8.623 0.309 RESID 45 (C): N 120.184 120.184 117.959 2.225 RESID 45 (C): HA 4.076 4.076 4.713 -0.637 RESID 45 (C): C 170.263 170.263 175.011 -4.748 RESID 45 (C): CA 61.886 61.886 58.085 3.801 RESID 45 (C): CB 33.622 33.622 28.810 4.812 RESID 45 (C): H 7.641 7.641 7.764 -0.123 RESID 46 (H): N 118.156 118.156 121.139 -2.983 RESID 46 (H): HA 5.050 5.050 4.756 0.294 RESID 46 (H): C 174.223 174.223 174.513 -0.290 RESID 46 (H): CA 54.489 54.489 55.903 -1.414 RESID 46 (H): CB 29.688 29.688 30.336 -0.648 RESID 46 (H): H 8.234 8.234 8.970 -0.736 RESID 47 (C): N 118.354 118.354 116.284 2.070 RESID 47 (C): HA 4.822 4.822 4.894 -0.072 RESID 47 (C): C 176.296 176.296 174.069 2.227 RESID 47 (C): CA 55.596 55.596 55.895 -0.299 RESID 47 (C): CB 33.238 33.238 29.263 3.975 RESID 47 (C): H 7.403 7.403 7.604 -0.201 RESID 48 (V): N 118.968 118.968 122.298 -3.330 RESID 48 (V): HA 4.231 4.231 4.240 -0.009 RESID 48 (V): C 174.265 174.265 176.175 -1.910 RESID 48 (V): CA 61.231 61.231 61.477 -0.246 RESID 48 (V): CB 34.698 34.698 33.642 1.056 RESID 48 (V): H 8.205 8.205 8.960 -0.755 RESID 49 (G): N 115.726 115.726 114.904 0.822 RESID 49 (G): C 174.223 174.223 173.948 0.275 RESID 49 (G): CA 46.113 46.113 45.096 1.017 RESID 49 (G): H 8.634 8.634 8.777 -0.143 RESID 50 (C): N 119.917 119.917 116.960 2.957 RESID 50 (C): HA 3.157 3.157 4.943 -1.786 RESID 50 (C): C 173.428 173.428 175.574 -2.146 RESID 50 (C): CA 63.346 63.346 55.903 7.443 RESID 50 (C): CB 33.126 33.126 28.935 4.191 RESID 50 (C): H 7.670 7.670 7.892 -0.222 RESID 51 (K): N 128.057 128.057 126.667 1.390 RESID 51 (K): HA 4.598 4.598 4.357 0.241 RESID 51 (K): C 171.776 171.776 175.023 -3.247 RESID 51 (K): CA 54.036 54.036 54.613 -0.577 RESID 51 (K): CB 31.725 31.725 31.415 0.310 RESID 51 (K): H 7.934 7.934 8.397 -0.463 RESID 52 (N): N 125.259 125.259 122.854 2.405 RESID 52 (N): HA 4.767 4.767 5.065 -0.298 RESID 52 (N): C 171.776 171.776 174.135 -2.359 RESID 52 (N): CA 52.250 52.250 50.030 2.220 RESID 52 (N): CB 39.520 39.520 40.137 -0.617 RESID 52 (N): H 9.076 9.076 8.039 1.037 RESID 53 (P): HA 4.463 4.463 4.312 0.151 RESID 53 (P): CA 63.131 63.131 64.230 -1.099 RESID 53 (P): CB 32.331 32.331 32.136 0.195 RESID 54 (H): N 121.186 121.186 118.329 2.857 RESID 54 (H): HA 4.514 4.514 4.669 -0.155 RESID 54 (H): C 172.204 172.204 174.416 -2.212 RESID 54 (H): CA 56.304 56.304 55.531 0.773 RESID 54 (H): CB 27.908 27.908 28.412 -0.504 RESID 54 (H): H 8.236 8.236 8.892 -0.656 RESID 55 (K): N 123.556 123.556 125.966 -2.410 RESID 55 (K): HA 4.461 4.461 4.498 -0.037 RESID 55 (K): C 175.066 175.066 175.626 -0.560 RESID 55 (K): CA 55.320 55.320 54.897 0.423 RESID 55 (K): CB 34.106 34.106 32.316 1.790 RESID 55 (K): H 8.470 8.470 7.751 0.719 RESID 56 (E): N 121.100 121.100 124.430 -3.330 RESID 56 (E): HA 4.351 4.351 4.182 0.169 RESID 56 (E): C 173.210 173.210 175.829 -2.619 RESID 56 (E): CA 56.363 56.363 56.688 -0.325 RESID 56 (E): CB 30.623 30.623 28.928 1.695 RESID 56 (E): H 8.523 8.523 8.399 0.124 RESID 57 (D): N 121.579 121.579 123.873 -2.294 RESID 57 (D): HA 4.669 4.669 4.590 0.079 RESID 57 (D): C 173.845 173.845 176.298 -2.453 RESID 57 (D): CA 54.291 54.291 51.697 2.594 RESID 57 (D): CB 41.452 41.452 42.924 -1.472 RESID 57 (D): H 8.396 8.396 7.930 0.466 RESID 58 (Y): N 120.844 120.844 121.398 -0.554 RESID 58 (Y): HA 4.517 4.517 4.607 -0.090 RESID 58 (Y): C 173.968 173.968 175.911 -1.943 RESID 58 (Y): CA 57.796 57.796 58.222 -0.426 RESID 58 (Y): CB 38.958 38.958 37.829 1.129 RESID 58 (Y): H 8.176 8.176 8.407 -0.231 N HA C CA CB H RESID 10 (P): ----- -0.125 ----- 0.238 -0.800 ----- RESID 11 (K): 1.575 -0.017 -1.493 -0.399 -0.111 0.021 RESID 12 (P): ----- 0.150 -48.069 -0.477 -0.088 ----- RESID 13 (K): -0.928 0.547 -2.360 0.114 0.796 -0.089 RESID 14 (C): 8.947 0.378 -0.948 -0.026 3.091 1.854 RESID 15 (R): -2.061 -0.460 -0.218 -1.063 0.394 0.177 RESID 16 (C): 5.347 -0.204 -1.805 -1.182 5.695 -0.865 RESID 17 (G): -4.328 ----- -1.062 -0.896 ----- -0.120 RESID 18 (I): -2.895 -0.159 -2.798 -0.091 0.209 0.075 RESID 19 (S): -0.184 0.178 -2.360 -1.913 1.784 0.617 RESID 20 (G): -3.218 ----- -2.266 0.009 ----- -0.227 RESID 21 (S): -0.368 0.353 0.665 -2.293 1.928 0.326 RESID 22 (S): -2.307 -0.027 0.565 -0.465 0.831 0.316 RESID 23 (N): -4.617 -0.080 -0.316 -0.230 -0.704 0.331 RESID 24 (T): -0.040 0.306 -2.667 -3.793 -0.096 -0.107 RESID 25 (L): 4.980 -0.098 -3.023 -0.798 0.677 0.110 RESID 26 (T): -0.501 -0.460 -3.997 0.913 -1.490 0.142 RESID 27 (T): 4.298 -0.114 -0.235 3.565 -3.496 -0.464 RESID 28 (C): 4.201 -0.548 0.216 1.039 5.352 0.976 RESID 29 (R): -2.842 -0.311 3.136 -2.821 2.220 0.485 RESID 30 (N): -1.399 -0.279 -0.478 -0.562 0.966 -0.588 RESID 31 (S): 0.087 -0.292 0.007 0.872 0.727 0.052 RESID 32 (R): 1.104 -0.254 -0.791 1.710 -0.694 -0.005 RESID 33 (C): 0.737 -0.290 -0.384 -0.045 3.004 -0.038 RESID 34 (P): ----- -0.197 ----- -0.297 1.108 ----- RESID 35 (C): 13.104 -0.767 -5.470 0.473 1.918 0.678 RESID 36 (Y): 2.113 0.011 -5.300 0.714 -0.346 0.258 RESID 37 (K): -0.702 0.013 -4.496 0.012 0.286 0.714 RESID 38 (S): -3.548 -0.241 -0.305 -1.298 -0.670 -0.292 RESID 39 (Y): 0.432 -0.779 3.115 -0.716 -0.700 -0.151 RESID 40 (N): -0.820 0.111 1.855 0.112 2.527 0.136 RESID 41 (S): 2.229 -0.374 -0.194 0.633 -0.600 0.627 RESID 42 (C): -6.203 0.983 -0.080 0.884 7.354 -0.228 RESID 43 (A): -2.349 -0.289 -3.490 2.828 -1.046 0.287 RESID 44 (G): 1.951 ----- -3.804 0.700 ----- 0.309 RESID 45 (C): 2.225 -0.637 -4.748 3.801 4.812 -0.123 RESID 46 (H): -2.983 0.294 -0.290 -1.414 -0.648 -0.736 RESID 47 (C): 2.070 -0.072 2.227 -0.299 3.975 -0.201 RESID 48 (V): -3.330 -0.009 -1.910 -0.246 1.056 -0.755 RESID 49 (G): 0.822 ----- 0.275 1.017 ----- -0.143 RESID 50 (C): 2.957 -1.786 -2.146 7.443 4.191 -0.222 RESID 51 (K): 1.390 0.241 -3.247 -0.577 0.310 -0.463 RESID 52 (N): 2.405 -0.298 -2.359 2.220 -0.617 1.037 RESID 53 (P): ----- 0.151 ----- -1.099 0.195 ----- RESID 54 (H): 2.857 -0.155 -2.212 0.773 -0.504 -0.656 RESID 55 (K): -2.410 -0.037 -0.560 0.423 1.790 0.719 RESID 56 (E): -3.330 0.169 -2.619 -0.325 1.695 0.124 RESID 57 (D): -2.294 0.079 -2.453 2.594 -1.472 0.466 RESID 58 (Y): -0.554 -0.090 -1.943 -0.426 1.129 -0.231 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 45 Average Difference: -0.258 +/- 3.600 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 54 Average Difference: 0.056 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 7.487 ppm Count: 46 Average Difference: 2.409 +/- 7.167 ppm DATA CS_STAT_INFO CA RMS: 1.759 ppm Count: 50 Average Difference: -0.180 +/- 1.767 ppm DATA CS_STAT_INFO CB RMS: 2.321 ppm Count: 46 Average Difference: -0.983 +/- 2.126 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 45 Average Difference: -0.092 +/- 0.521 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.705 0.078 RESID 9 (P): CA 61.807 61.807 62.232 -0.425 RESID 9 (P): CB 30.791 30.791 31.459 -0.668 RESID 10 (P): HA 4.403 4.403 4.429 -0.026 RESID 10 (P): CA 62.734 62.734 63.232 -0.498 RESID 10 (P): CB 31.888 31.888 32.153 -0.265 RESID 11 (K): N 124.307 124.307 122.656 1.651 RESID 11 (K): HA 4.515 4.515 4.819 -0.304 RESID 11 (K): C 173.272 173.272 173.938 -0.666 RESID 11 (K): CA 54.281 54.281 53.330 0.951 RESID 11 (K): CB 31.920 31.920 33.121 -1.201 RESID 11 (K): H 8.380 8.380 8.227 0.153 RESID 12 (P): HA 4.436 4.436 4.322 0.114 RESID 12 (P): C 127.380 127.380 175.529 -48.149 RESID 12 (P): CA 62.793 62.793 63.428 -0.635 RESID 12 (P): CB 32.082 32.082 32.052 0.030 RESID 13 (K): N 118.851 118.851 120.832 -1.981 RESID 13 (K): HA 5.147 5.147 4.538 0.609 RESID 13 (K): C 173.408 173.408 175.624 -2.216 RESID 13 (K): CA 54.457 54.457 54.888 -0.431 RESID 13 (K): CB 34.841 34.841 35.642 -0.801 RESID 13 (K): H 8.064 8.064 8.309 -0.245 RESID 14 (C): N 127.385 127.385 117.822 9.563 RESID 14 (C): HA 5.228 5.228 4.983 0.245 RESID 14 (C): C 173.408 173.408 173.738 -0.330 RESID 14 (C): CA 56.592 56.592 56.323 0.269 RESID 14 (C): CB 34.861 34.861 31.658 3.203 RESID 14 (C): H 9.943 9.943 8.416 1.527 RESID 15 (R): N 117.940 117.940 118.315 -0.375 RESID 15 (R): HA 4.346 4.346 4.763 -0.417 RESID 15 (R): C 175.808 175.808 175.979 -0.171 RESID 15 (R): CA 54.371 54.371 55.379 -1.008 RESID 15 (R): CB 30.731 30.731 30.712 0.019 RESID 15 (R): H 8.835 8.835 8.672 0.163 RESID 16 (C): N 122.323 122.323 119.048 3.275 RESID 16 (C): HA 4.024 4.024 4.370 -0.346 RESID 16 (C): C 174.360 174.360 175.872 -1.512 RESID 16 (C): CA 60.239 60.239 60.859 -0.621 RESID 16 (C): CB 32.451 32.451 24.821 7.630 RESID 16 (C): H 7.433 7.433 8.506 -1.073 RESID 17 (G): N 108.065 108.065 115.058 -6.993 RESID 17 (G): C 174.518 174.518 175.575 -1.057 RESID 17 (G): CA 45.560 45.560 45.588 -0.028 RESID 17 (G): H 8.788 8.788 8.457 0.331 RESID 18 (I): N 118.990 118.990 122.069 -3.079 RESID 18 (I): HA 3.977 3.977 4.109 -0.132 RESID 18 (I): C 173.820 173.820 176.445 -2.625 RESID 18 (I): CA 63.590 63.590 63.356 0.234 RESID 18 (I): CB 38.724 38.724 38.088 0.636 RESID 18 (I): H 7.557 7.557 8.399 -0.842 RESID 19 (S): N 116.128 116.128 111.959 4.169 RESID 19 (S): HA 4.510 4.510 4.640 -0.130 RESID 19 (S): C 172.948 172.948 174.122 -1.174 RESID 19 (S): CA 58.200 58.200 57.850 0.350 RESID 19 (S): CB 63.800 63.800 65.676 -1.876 RESID 19 (S): H 8.418 8.418 7.656 0.762 RESID 20 (G): N 110.984 110.984 110.546 0.438 RESID 20 (G): C 172.948 172.948 174.272 -1.324 RESID 20 (G): CA 45.398 45.398 45.201 0.197 RESID 20 (G): H 8.243 8.243 8.629 -0.386 RESID 21 (S): N 114.951 114.951 117.251 -2.300 RESID 21 (S): HA 4.535 4.535 4.369 0.166 RESID 21 (S): C 175.376 175.376 173.944 1.432 RESID 21 (S): CA 57.930 57.930 58.270 -0.340 RESID 21 (S): CB 64.080 64.080 63.722 0.358 RESID 21 (S): H 8.250 8.250 8.078 0.172 RESID 22 (S): N 118.334 118.334 122.246 -3.912 RESID 22 (S): HA 4.449 4.449 4.638 -0.189 RESID 22 (S): C 174.863 174.863 173.087 1.776 RESID 22 (S): CA 57.767 57.767 56.933 0.834 RESID 22 (S): CB 63.598 63.598 63.874 -0.276 RESID 22 (S): H 8.427 8.427 8.547 -0.120 RESID 23 (N): N 120.784 120.784 122.717 -1.933 RESID 23 (N): HA 4.810 4.810 4.442 0.368 RESID 23 (N): C 175.364 175.364 174.631 0.733 RESID 23 (N): CA 53.174 53.174 53.979 -0.805 RESID 23 (N): CB 38.467 38.467 38.134 0.333 RESID 23 (N): H 8.453 8.453 8.896 -0.443 RESID 24 (T): N 115.660 115.660 113.937 1.723 RESID 24 (T): HA 4.346 4.346 4.393 -0.047 RESID 24 (T): C 173.428 173.428 175.597 -2.169 RESID 24 (T): CA 62.126 62.126 63.824 -1.698 RESID 24 (T): CB 68.777 68.777 69.416 -0.639 RESID 24 (T): H 8.417 8.417 8.447 -0.030 RESID 25 (L): N 121.190 121.190 119.655 1.535 RESID 25 (L): HA 4.294 4.294 4.517 -0.223 RESID 25 (L): C 173.951 173.951 176.896 -2.945 RESID 25 (L): CA 56.248 56.248 56.502 -0.254 RESID 25 (L): CB 42.307 42.307 42.084 0.223 RESID 25 (L): H 8.218 8.218 7.765 0.453 RESID 26 (T): N 106.988 106.988 113.911 -6.923 RESID 26 (T): HA 4.230 4.230 4.275 -0.045 RESID 26 (T): C 171.429 171.429 175.365 -3.936 RESID 26 (T): CA 60.631 60.631 62.940 -2.309 RESID 26 (T): CB 68.296 68.296 68.547 -0.252 RESID 26 (T): H 7.791 7.791 7.750 0.041 RESID 27 (T): N 121.441 121.441 118.666 2.775 RESID 27 (T): HA 3.976 3.976 4.345 -0.369 RESID 27 (T): C 175.121 175.121 176.201 -1.080 RESID 27 (T): CA 68.900 68.900 65.701 3.199 RESID 27 (T): CB 65.100 65.100 68.828 -3.728 RESID 27 (T): H 7.370 7.370 8.073 -0.703 RESID 28 (C): N 121.174 121.174 116.521 4.653 RESID 28 (C): HA 4.010 4.010 4.551 -0.541 RESID 28 (C): C 174.930 174.930 175.683 -0.753 RESID 28 (C): CA 59.809 59.809 59.233 0.576 RESID 28 (C): CB 31.757 31.757 25.948 5.809 RESID 28 (C): H 9.321 9.321 8.554 0.767 RESID 29 (R): N 115.643 115.643 118.399 -2.756 RESID 29 (R): HA 3.223 3.223 4.081 -0.858 RESID 29 (R): C 177.619 177.619 174.406 3.213 RESID 29 (R): CA 52.830 52.830 56.593 -3.763 RESID 29 (R): CB 31.268 31.268 30.358 0.910 RESID 29 (R): H 7.880 7.880 8.153 -0.273 RESID 30 (N): N 113.854 113.854 115.163 -1.309 RESID 30 (N): HA 4.586 4.586 4.426 0.160 RESID 30 (N): C 174.972 174.972 176.171 -1.199 RESID 30 (N): CA 51.476 51.476 51.559 -0.083 RESID 30 (N): CB 41.353 41.353 40.709 0.645 RESID 30 (N): H 6.816 6.816 7.309 -0.493 RESID 31 (S): N 113.788 113.788 115.258 -1.470 RESID 31 (S): HA 4.172 4.172 4.469 -0.297 RESID 31 (S): C 174.820 174.820 174.946 -0.126 RESID 31 (S): CA 61.080 61.080 60.688 0.392 RESID 31 (S): CB 63.425 63.425 62.615 0.810 RESID 31 (S): H 8.873 8.873 8.736 0.137 RESID 32 (R): N 119.696 119.696 118.453 1.243 RESID 32 (R): HA 4.207 4.207 4.400 -0.193 RESID 32 (R): C 175.482 175.482 176.287 -0.805 RESID 32 (R): CA 57.018 57.018 56.079 0.939 RESID 32 (R): CB 29.732 29.732 30.723 -0.991 RESID 32 (R): H 8.104 8.104 8.037 0.067 RESID 33 (C): N 123.061 123.061 122.005 1.056 RESID 33 (C): HA 4.687 4.687 5.020 -0.333 RESID 33 (C): C 173.064 173.064 174.046 -0.982 RESID 33 (C): CA 55.700 55.700 55.929 -0.229 RESID 33 (C): CB 31.954 31.954 28.824 3.130 RESID 33 (C): H 7.766 7.766 7.837 -0.071 RESID 34 (P): HA 4.292 4.292 4.282 0.010 RESID 34 (P): CA 64.266 64.266 65.262 -0.996 RESID 34 (P): CB 32.158 32.158 31.709 0.450 RESID 35 (C): N 129.050 129.050 116.059 12.991 RESID 35 (C): HA 3.630 3.630 4.219 -0.589 RESID 35 (C): C 171.254 171.254 176.753 -5.499 RESID 35 (C): CA 62.585 62.585 63.335 -0.750 RESID 35 (C): CB 29.247 29.247 25.915 3.332 RESID 35 (C): H 8.368 8.368 8.029 0.339 RESID 36 (Y): N 124.364 124.364 121.437 2.927 RESID 36 (Y): HA 4.060 4.060 4.082 -0.022 RESID 36 (Y): C 172.650 172.650 178.023 -5.373 RESID 36 (Y): CA 62.121 62.121 61.617 0.504 RESID 36 (Y): CB 37.921 37.921 38.261 -0.340 RESID 36 (Y): H 8.197 8.197 8.010 0.187 RESID 37 (K): N 117.214 117.214 119.097 -1.883 RESID 37 (K): HA 3.779 3.779 3.845 -0.066 RESID 37 (K): C 172.650 172.650 177.843 -5.193 RESID 37 (K): CA 58.396 58.396 58.166 0.230 RESID 37 (K): CB 32.632 32.632 32.110 0.522 RESID 37 (K): H 8.441 8.441 7.658 0.783 RESID 38 (S): N 109.671 109.671 112.885 -3.214 RESID 38 (S): HA 4.348 4.348 4.398 -0.050 RESID 38 (S): C 173.566 173.566 173.863 -0.297 RESID 38 (S): CA 56.469 56.469 58.739 -2.270 RESID 38 (S): CB 63.461 63.461 63.703 -0.242 RESID 38 (S): H 7.180 7.180 7.524 -0.344 RESID 39 (Y): N 116.096 116.096 114.896 1.200 RESID 39 (Y): HA 3.087 3.087 3.274 -0.187 RESID 39 (Y): C 176.728 176.728 174.125 2.603 RESID 39 (Y): CA 58.616 58.616 59.550 -0.934 RESID 39 (Y): CB 34.550 34.550 34.822 -0.272 RESID 39 (Y): H 7.410 7.410 7.298 0.112 RESID 40 (N): N 116.549 116.549 117.218 -0.669 RESID 40 (N): HA 5.003 5.003 5.172 -0.169 RESID 40 (N): C 176.083 176.083 174.279 1.804 RESID 40 (N): CA 52.144 52.144 52.778 -0.634 RESID 40 (N): CB 43.554 43.554 41.134 2.420 RESID 40 (N): H 8.257 8.257 7.891 0.366 RESID 41 (S): N 115.071 115.071 115.094 -0.023 RESID 41 (S): HA 4.477 4.477 4.893 -0.416 RESID 41 (S): C 174.850 174.850 175.033 -0.183 RESID 41 (S): CA 57.625 57.625 56.682 0.943 RESID 41 (S): CB 65.000 65.000 65.228 -0.228 RESID 41 (S): H 8.720 8.720 9.396 -0.676 RESID 42 (C): N 115.950 115.950 121.700 -5.750 RESID 42 (C): HA 5.680 5.680 4.642 1.038 RESID 42 (C): C 174.850 174.850 174.593 0.257 RESID 42 (C): CA 59.784 59.784 58.841 0.943 RESID 42 (C): CB 31.948 31.948 24.729 7.219 RESID 42 (C): H 8.696 8.696 8.996 -0.300 RESID 43 (A): N 124.417 124.417 126.596 -2.179 RESID 43 (A): HA 4.217 4.217 4.516 -0.299 RESID 43 (A): C 173.572 173.572 177.048 -3.476 RESID 43 (A): CA 54.329 54.329 51.484 2.845 RESID 43 (A): CB 17.835 17.835 19.429 -1.594 RESID 43 (A): H 8.002 8.002 7.735 0.267 RESID 44 (G): N 113.524 113.524 111.653 1.871 RESID 44 (G): C 170.263 170.263 174.259 -3.996 RESID 44 (G): CA 45.717 45.717 44.836 0.881 RESID 44 (G): H 8.932 8.932 8.650 0.282 RESID 45 (C): N 120.184 120.184 118.140 2.044 RESID 45 (C): HA 4.076 4.076 4.513 -0.437 RESID 45 (C): C 170.263 170.263 174.609 -4.346 RESID 45 (C): CA 61.886 61.886 57.779 4.106 RESID 45 (C): CB 33.622 33.622 29.774 3.848 RESID 45 (C): H 7.641 7.641 7.840 -0.199 RESID 46 (H): N 118.156 118.156 119.627 -1.471 RESID 46 (H): HA 5.050 5.050 4.828 0.222 RESID 46 (H): C 174.223 174.223 174.373 -0.150 RESID 46 (H): CA 54.489 54.489 55.883 -1.393 RESID 46 (H): CB 29.688 29.688 29.590 0.098 RESID 46 (H): H 8.234 8.234 9.024 -0.790 RESID 47 (C): N 118.354 118.354 116.886 1.468 RESID 47 (C): HA 4.822 4.822 4.660 0.162 RESID 47 (C): C 176.296 176.296 173.563 2.733 RESID 47 (C): CA 55.596 55.596 56.927 -1.331 RESID 47 (C): CB 33.238 33.238 29.004 4.234 RESID 47 (C): H 7.403 7.403 7.801 -0.398 RESID 48 (V): N 118.968 118.968 122.065 -3.097 RESID 48 (V): HA 4.231 4.231 4.252 -0.021 RESID 48 (V): C 174.265 174.265 176.132 -1.867 RESID 48 (V): CA 61.231 61.231 61.590 -0.359 RESID 48 (V): CB 34.698 34.698 34.403 0.295 RESID 48 (V): H 8.205 8.205 8.886 -0.681 RESID 49 (G): N 115.726 115.726 114.370 1.356 RESID 49 (G): C 174.223 174.223 173.818 0.405 RESID 49 (G): CA 46.113 46.113 45.164 0.949 RESID 49 (G): H 8.634 8.634 8.577 0.057 RESID 50 (C): N 119.917 119.917 120.055 -0.138 RESID 50 (C): HA 3.157 3.157 4.530 -1.373 RESID 50 (C): C 173.428 173.428 174.589 -1.161 RESID 50 (C): CA 63.346 63.346 57.611 5.735 RESID 50 (C): CB 33.126 33.126 26.543 6.583 RESID 50 (C): H 7.670 7.670 8.301 -0.631 RESID 51 (K): N 128.057 128.057 130.051 -1.994 RESID 51 (K): HA 4.598 4.598 4.379 0.219 RESID 51 (K): C 171.776 171.776 174.726 -2.950 RESID 51 (K): CA 54.036 54.036 55.118 -1.082 RESID 51 (K): CB 31.725 31.725 32.934 -1.209 RESID 51 (K): H 7.934 7.934 8.288 -0.354 RESID 52 (N): N 125.259 125.259 123.437 1.822 RESID 52 (N): HA 4.767 4.767 5.101 -0.334 RESID 52 (N): C 171.776 171.776 174.231 -2.455 RESID 52 (N): CA 52.250 52.250 49.941 2.309 RESID 52 (N): CB 39.520 39.520 40.505 -0.985 RESID 52 (N): H 9.076 9.076 8.495 0.581 RESID 53 (P): HA 4.463 4.463 4.287 0.176 RESID 53 (P): CA 63.131 63.131 63.867 -0.736 RESID 53 (P): CB 32.331 32.331 31.911 0.420 RESID 54 (H): N 121.186 121.186 119.095 2.091 RESID 54 (H): HA 4.514 4.514 4.722 -0.208 RESID 54 (H): C 172.204 172.204 174.366 -2.162 RESID 54 (H): CA 56.304 56.304 55.859 0.445 RESID 54 (H): CB 27.908 27.908 30.993 -3.085 RESID 54 (H): H 8.236 8.236 8.714 -0.478 RESID 55 (K): N 123.556 123.556 123.480 0.076 RESID 55 (K): HA 4.461 4.461 4.518 -0.057 RESID 55 (K): C 175.066 175.066 175.667 -0.601 RESID 55 (K): CA 55.320 55.320 55.398 -0.078 RESID 55 (K): CB 34.106 34.106 34.620 -0.514 RESID 55 (K): H 8.470 8.470 8.736 -0.266 RESID 56 (E): N 121.100 121.100 125.994 -4.894 RESID 56 (E): HA 4.351 4.351 4.403 -0.052 RESID 56 (E): C 173.210 173.210 175.530 -2.320 RESID 56 (E): CA 56.363 56.363 56.195 0.168 RESID 56 (E): CB 30.623 30.623 29.698 0.925 RESID 56 (E): H 8.523 8.523 8.592 -0.069 RESID 57 (D): N 121.579 121.579 125.495 -3.916 RESID 57 (D): HA 4.669 4.669 4.565 0.104 RESID 57 (D): C 173.845 173.845 175.330 -1.485 RESID 57 (D): CA 54.291 54.291 54.475 -0.184 RESID 57 (D): CB 41.452 41.452 40.667 0.785 RESID 57 (D): H 8.396 8.396 8.237 0.159 RESID 58 (Y): N 120.844 120.844 125.689 -4.845 RESID 58 (Y): HA 4.517 4.517 4.692 -0.175 RESID 58 (Y): C 173.968 173.968 174.774 -0.806 RESID 58 (Y): CA 57.796 57.796 57.949 -0.153 RESID 58 (Y): CB 38.958 38.958 38.907 0.051 RESID 58 (Y): H 8.176 8.176 8.116 0.060 N HA C CA CB H RESID 10 (P): ----- -0.026 ----- -0.498 -0.265 ----- RESID 11 (K): 1.651 -0.304 -0.666 0.951 -1.201 0.153 RESID 12 (P): ----- 0.114 -48.149 -0.635 0.030 ----- RESID 13 (K): -1.981 0.609 -2.216 -0.431 -0.801 -0.245 RESID 14 (C): 9.563 0.245 -0.330 0.269 3.203 1.527 RESID 15 (R): -0.375 -0.417 -0.171 -1.008 0.019 0.163 RESID 16 (C): 3.275 -0.346 -1.512 -0.621 7.630 -1.073 RESID 17 (G): -6.993 ----- -1.057 -0.028 ----- 0.331 RESID 18 (I): -3.079 -0.132 -2.625 0.234 0.636 -0.842 RESID 19 (S): 4.169 -0.130 -1.174 0.350 -1.876 0.762 RESID 20 (G): 0.438 ----- -1.324 0.197 ----- -0.386 RESID 21 (S): -2.300 0.166 1.432 -0.340 0.358 0.172 RESID 22 (S): -3.912 -0.189 1.776 0.834 -0.276 -0.120 RESID 23 (N): -1.933 0.368 0.733 -0.805 0.333 -0.443 RESID 24 (T): 1.723 -0.047 -2.169 -1.698 -0.639 -0.030 RESID 25 (L): 1.535 -0.223 -2.945 -0.254 0.223 0.453 RESID 26 (T): -6.923 -0.045 -3.936 -2.309 -0.252 0.041 RESID 27 (T): 2.775 -0.369 -1.080 3.199 -3.728 -0.703 RESID 28 (C): 4.653 -0.541 -0.753 0.576 5.809 0.767 RESID 29 (R): -2.756 -0.858 3.213 -3.763 0.910 -0.273 RESID 30 (N): -1.309 0.160 -1.199 -0.083 0.645 -0.493 RESID 31 (S): -1.470 -0.297 -0.126 0.392 0.810 0.137 RESID 32 (R): 1.243 -0.193 -0.805 0.939 -0.991 0.067 RESID 33 (C): 1.056 -0.333 -0.982 -0.229 3.130 -0.071 RESID 34 (P): ----- 0.010 ----- -0.996 0.450 ----- RESID 35 (C): 12.991 -0.589 -5.499 -0.750 3.332 0.339 RESID 36 (Y): 2.927 -0.022 -5.373 0.504 -0.340 0.187 RESID 37 (K): -1.883 -0.066 -5.193 0.230 0.522 0.783 RESID 38 (S): -3.214 -0.050 -0.297 -2.270 -0.242 -0.344 RESID 39 (Y): 1.200 -0.187 2.603 -0.934 -0.272 0.112 RESID 40 (N): -0.669 -0.169 1.804 -0.634 2.420 0.366 RESID 41 (S): -0.023 -0.416 -0.183 0.943 -0.228 -0.676 RESID 42 (C): -5.750 1.038 0.257 0.943 7.219 -0.300 RESID 43 (A): -2.179 -0.299 -3.476 2.845 -1.594 0.267 RESID 44 (G): 1.871 ----- -3.996 0.881 ----- 0.282 RESID 45 (C): 2.044 -0.437 -4.346 4.106 3.848 -0.199 RESID 46 (H): -1.471 0.222 -0.150 -1.393 0.098 -0.790 RESID 47 (C): 1.468 0.162 2.733 -1.331 4.234 -0.398 RESID 48 (V): -3.097 -0.021 -1.867 -0.359 0.295 -0.681 RESID 49 (G): 1.356 ----- 0.405 0.949 ----- 0.057 RESID 50 (C): -0.138 -1.373 -1.161 5.735 6.583 -0.631 RESID 51 (K): -1.994 0.219 -2.950 -1.082 -1.209 -0.354 RESID 52 (N): 1.822 -0.334 -2.455 2.309 -0.985 0.581 RESID 53 (P): ----- 0.176 ----- -0.736 0.420 ----- RESID 54 (H): 2.091 -0.208 -2.162 0.445 -3.085 -0.478 RESID 55 (K): 0.076 -0.057 -0.601 -0.078 -0.514 -0.266 RESID 56 (E): -4.894 -0.052 -2.320 0.168 0.925 -0.069 RESID 57 (D): -3.916 0.104 -1.485 -0.184 0.785 0.159 RESID 58 (Y): -4.845 -0.175 -0.806 -0.153 0.051 0.060 DATA CS_STAT_INFO N RMS: 3.756 ppm Count: 45 Average Difference: 0.159 +/- 3.795 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 54 Average Difference: 0.062 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 7.476 ppm Count: 46 Average Difference: 2.230 +/- 7.214 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 50 Average Difference: -0.079 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 2.548 ppm Count: 46 Average Difference: -0.777 +/- 2.453 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 45 Average Difference: 0.047 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.847 -0.064 RESID 9 (P): CA 61.807 61.807 62.367 -0.560 RESID 9 (P): CB 30.791 30.791 31.230 -0.439 RESID 10 (P): HA 4.403 4.403 4.864 -0.461 RESID 10 (P): CA 62.734 62.734 62.237 0.497 RESID 10 (P): CB 31.888 31.888 33.846 -1.958 RESID 11 (K): N 124.307 124.307 120.274 4.033 RESID 11 (K): HA 4.515 4.515 4.644 -0.129 RESID 11 (K): C 173.272 173.272 174.093 -0.821 RESID 11 (K): CA 54.281 54.281 53.925 0.356 RESID 11 (K): CB 31.920 31.920 33.326 -1.406 RESID 11 (K): H 8.380 8.380 8.249 0.131 RESID 12 (P): HA 4.436 4.436 4.420 0.016 RESID 12 (P): C 127.380 127.380 175.742 -48.362 RESID 12 (P): CA 62.793 62.793 62.853 -0.060 RESID 12 (P): CB 32.082 32.082 32.304 -0.222 RESID 13 (K): N 118.851 118.851 120.203 -1.352 RESID 13 (K): HA 5.147 5.147 4.604 0.543 RESID 13 (K): C 173.408 173.408 176.117 -2.709 RESID 13 (K): CA 54.457 54.457 54.558 -0.101 RESID 13 (K): CB 34.841 34.841 35.543 -0.702 RESID 13 (K): H 8.064 8.064 8.193 -0.129 RESID 14 (C): N 127.385 127.385 118.381 9.004 RESID 14 (C): HA 5.228 5.228 4.918 0.310 RESID 14 (C): C 173.408 173.408 173.850 -0.442 RESID 14 (C): CA 56.592 56.592 56.635 -0.042 RESID 14 (C): CB 34.861 34.861 30.822 4.039 RESID 14 (C): H 9.943 9.943 8.139 1.804 RESID 15 (R): N 117.940 117.940 119.212 -1.272 RESID 15 (R): HA 4.346 4.346 4.728 -0.382 RESID 15 (R): C 175.808 175.808 176.110 -0.302 RESID 15 (R): CA 54.371 54.371 55.115 -0.744 RESID 15 (R): CB 30.731 30.731 29.970 0.761 RESID 15 (R): H 8.835 8.835 8.639 0.196 RESID 16 (C): N 122.323 122.323 119.002 3.321 RESID 16 (C): HA 4.024 4.024 4.931 -0.907 RESID 16 (C): C 174.360 174.360 176.356 -1.996 RESID 16 (C): CA 60.239 60.239 60.345 -0.106 RESID 16 (C): CB 32.451 32.451 25.192 7.259 RESID 16 (C): H 7.433 7.433 8.391 -0.958 RESID 17 (G): N 108.065 108.065 116.624 -8.559 RESID 17 (G): C 174.518 174.518 174.911 -0.393 RESID 17 (G): CA 45.560 45.560 45.625 -0.065 RESID 17 (G): H 8.788 8.788 9.160 -0.372 RESID 18 (I): N 118.990 118.990 120.960 -1.970 RESID 18 (I): HA 3.977 3.977 4.086 -0.109 RESID 18 (I): C 173.820 173.820 176.326 -2.506 RESID 18 (I): CA 63.590 63.590 63.406 0.184 RESID 18 (I): CB 38.724 38.724 38.713 0.011 RESID 18 (I): H 7.557 7.557 8.051 -0.494 RESID 19 (S): N 116.128 116.128 113.023 3.105 RESID 19 (S): HA 4.510 4.510 4.756 -0.246 RESID 19 (S): C 172.948 172.948 173.874 -0.926 RESID 19 (S): CA 58.200 58.200 57.515 0.685 RESID 19 (S): CB 63.800 63.800 66.413 -2.613 RESID 19 (S): H 8.418 8.418 8.373 0.045 RESID 20 (G): N 110.984 110.984 108.548 2.436 RESID 20 (G): C 172.948 172.948 173.939 -0.991 RESID 20 (G): CA 45.398 45.398 44.918 0.480 RESID 20 (G): H 8.243 8.243 8.511 -0.268 RESID 21 (S): N 114.951 114.951 116.473 -1.522 RESID 21 (S): HA 4.535 4.535 4.535 0.000 RESID 21 (S): C 175.376 175.376 174.105 1.271 RESID 21 (S): CA 57.930 57.930 58.894 -0.964 RESID 21 (S): CB 64.080 64.080 63.106 0.974 RESID 21 (S): H 8.250 8.250 8.307 -0.057 RESID 22 (S): N 118.334 118.334 118.950 -0.616 RESID 22 (S): HA 4.449 4.449 4.599 -0.150 RESID 22 (S): C 174.863 174.863 173.628 1.235 RESID 22 (S): CA 57.767 57.767 58.944 -1.177 RESID 22 (S): CB 63.598 63.598 65.414 -1.816 RESID 22 (S): H 8.427 8.427 8.368 0.059 RESID 23 (N): N 120.784 120.784 121.448 -0.664 RESID 23 (N): HA 4.810 4.810 4.996 -0.186 RESID 23 (N): C 175.364 175.364 175.001 0.363 RESID 23 (N): CA 53.174 53.174 53.008 0.166 RESID 23 (N): CB 38.467 38.467 41.174 -2.707 RESID 23 (N): H 8.453 8.453 8.308 0.145 RESID 24 (T): N 115.660 115.660 118.775 -3.115 RESID 24 (T): HA 4.346 4.346 4.415 -0.069 RESID 24 (T): C 173.428 173.428 175.120 -1.692 RESID 24 (T): CA 62.126 62.126 64.561 -2.434 RESID 24 (T): CB 68.777 68.777 69.433 -0.656 RESID 24 (T): H 8.417 8.417 8.743 -0.326 RESID 25 (L): N 121.190 121.190 119.428 1.762 RESID 25 (L): HA 4.294 4.294 4.580 -0.286 RESID 25 (L): C 173.951 173.951 177.442 -3.491 RESID 25 (L): CA 56.248 56.248 56.328 -0.080 RESID 25 (L): CB 42.307 42.307 42.239 0.068 RESID 25 (L): H 8.218 8.218 7.756 0.462 RESID 26 (T): N 106.988 106.988 113.181 -6.193 RESID 26 (T): HA 4.230 4.230 4.572 -0.342 RESID 26 (T): C 171.429 171.429 175.970 -4.541 RESID 26 (T): CA 60.631 60.631 61.964 -1.333 RESID 26 (T): CB 68.296 68.296 68.212 0.084 RESID 26 (T): H 7.791 7.791 7.807 -0.016 RESID 27 (T): N 121.441 121.441 120.744 0.697 RESID 27 (T): HA 3.976 3.976 4.091 -0.115 RESID 27 (T): C 175.121 175.121 175.883 -0.762 RESID 27 (T): CA 68.900 68.900 66.644 2.256 RESID 27 (T): CB 65.100 65.100 68.565 -3.465 RESID 27 (T): H 7.370 7.370 8.348 -0.978 RESID 28 (C): N 121.174 121.174 115.738 5.436 RESID 28 (C): HA 4.010 4.010 4.447 -0.437 RESID 28 (C): C 174.930 174.930 175.004 -0.074 RESID 28 (C): CA 59.809 59.809 58.912 0.897 RESID 28 (C): CB 31.757 31.757 25.780 5.977 RESID 28 (C): H 9.321 9.321 8.250 1.071 RESID 29 (R): N 115.643 115.643 119.347 -3.704 RESID 29 (R): HA 3.223 3.223 3.830 -0.607 RESID 29 (R): C 177.619 177.619 174.185 3.434 RESID 29 (R): CA 52.830 52.830 55.769 -2.939 RESID 29 (R): CB 31.268 31.268 30.017 1.251 RESID 29 (R): H 7.880 7.880 7.376 0.504 RESID 30 (N): N 113.854 113.854 114.983 -1.129 RESID 30 (N): HA 4.586 4.586 4.669 -0.083 RESID 30 (N): C 174.972 174.972 176.044 -1.072 RESID 30 (N): CA 51.476 51.476 51.819 -0.343 RESID 30 (N): CB 41.353 41.353 40.367 0.987 RESID 30 (N): H 6.816 6.816 7.201 -0.385 RESID 31 (S): N 113.788 113.788 113.534 0.254 RESID 31 (S): HA 4.172 4.172 4.334 -0.162 RESID 31 (S): C 174.820 174.820 174.853 -0.033 RESID 31 (S): CA 61.080 61.080 61.224 -0.144 RESID 31 (S): CB 63.425 63.425 62.682 0.743 RESID 31 (S): H 8.873 8.873 8.756 0.117 RESID 32 (R): N 119.696 119.696 118.421 1.275 RESID 32 (R): HA 4.207 4.207 4.424 -0.217 RESID 32 (R): C 175.482 175.482 175.813 -0.331 RESID 32 (R): CA 57.018 57.018 56.019 0.999 RESID 32 (R): CB 29.732 29.732 30.795 -1.063 RESID 32 (R): H 8.104 8.104 8.133 -0.029 RESID 33 (C): N 123.061 123.061 122.399 0.662 RESID 33 (C): HA 4.687 4.687 5.080 -0.393 RESID 33 (C): C 173.064 173.064 173.374 -0.310 RESID 33 (C): CA 55.700 55.700 55.301 0.399 RESID 33 (C): CB 31.954 31.954 28.578 3.376 RESID 33 (C): H 7.766 7.766 7.772 -0.006 RESID 34 (P): HA 4.292 4.292 4.280 0.012 RESID 34 (P): CA 64.266 64.266 65.300 -1.034 RESID 34 (P): CB 32.158 32.158 31.621 0.537 RESID 35 (C): N 129.050 129.050 115.912 13.138 RESID 35 (C): HA 3.630 3.630 4.190 -0.560 RESID 35 (C): C 171.254 171.254 176.764 -5.510 RESID 35 (C): CA 62.585 62.585 63.398 -0.813 RESID 35 (C): CB 29.247 29.247 26.023 3.224 RESID 35 (C): H 8.368 8.368 8.001 0.367 RESID 36 (Y): N 124.364 124.364 122.025 2.339 RESID 36 (Y): HA 4.060 4.060 4.175 -0.115 RESID 36 (Y): C 172.650 172.650 178.222 -5.572 RESID 36 (Y): CA 62.121 62.121 61.568 0.553 RESID 36 (Y): CB 37.921 37.921 38.346 -0.425 RESID 36 (Y): H 8.197 8.197 7.713 0.484 RESID 37 (K): N 117.214 117.214 118.933 -1.719 RESID 37 (K): HA 3.779 3.779 3.821 -0.042 RESID 37 (K): C 172.650 172.650 177.314 -4.664 RESID 37 (K): CA 58.396 58.396 58.293 0.103 RESID 37 (K): CB 32.632 32.632 32.088 0.544 RESID 37 (K): H 8.441 8.441 8.177 0.264 RESID 38 (S): N 109.671 109.671 113.264 -3.593 RESID 38 (S): HA 4.348 4.348 4.311 0.037 RESID 38 (S): C 173.566 173.566 173.337 0.229 RESID 38 (S): CA 56.469 56.469 58.110 -1.641 RESID 38 (S): CB 63.461 63.461 63.224 0.237 RESID 38 (S): H 7.180 7.180 7.498 -0.318 RESID 39 (Y): N 116.096 116.096 114.060 2.036 RESID 39 (Y): HA 3.087 3.087 3.673 -0.586 RESID 39 (Y): C 176.728 176.728 174.346 2.382 RESID 39 (Y): CA 58.616 58.616 59.148 -0.532 RESID 39 (Y): CB 34.550 34.550 34.587 -0.037 RESID 39 (Y): H 7.410 7.410 7.459 -0.049 RESID 40 (N): N 116.549 116.549 116.008 0.541 RESID 40 (N): HA 5.003 5.003 4.803 0.200 RESID 40 (N): C 176.083 176.083 174.395 1.688 RESID 40 (N): CA 52.144 52.144 52.502 -0.358 RESID 40 (N): CB 43.554 43.554 41.056 2.498 RESID 40 (N): H 8.257 8.257 7.855 0.402 RESID 41 (S): N 115.071 115.071 113.458 1.613 RESID 41 (S): HA 4.477 4.477 5.178 -0.701 RESID 41 (S): C 174.850 174.850 174.074 0.776 RESID 41 (S): CA 57.625 57.625 57.148 0.477 RESID 41 (S): CB 65.000 65.000 65.226 -0.226 RESID 41 (S): H 8.720 8.720 8.476 0.244 RESID 42 (C): N 115.950 115.950 118.516 -2.566 RESID 42 (C): HA 5.680 5.680 4.837 0.843 RESID 42 (C): C 174.850 174.850 175.188 -0.338 RESID 42 (C): CA 59.784 59.784 57.861 1.923 RESID 42 (C): CB 31.948 31.948 26.513 5.435 RESID 42 (C): H 8.696 8.696 8.906 -0.210 RESID 43 (A): N 124.417 124.417 124.154 0.263 RESID 43 (A): HA 4.217 4.217 4.161 0.056 RESID 43 (A): C 173.572 173.572 177.645 -4.073 RESID 43 (A): CA 54.329 54.329 52.966 1.363 RESID 43 (A): CB 17.835 17.835 18.283 -0.448 RESID 43 (A): H 8.002 8.002 8.079 -0.077 RESID 44 (G): N 113.524 113.524 110.925 2.599 RESID 44 (G): C 170.263 170.263 174.323 -4.060 RESID 44 (G): CA 45.717 45.717 44.711 1.006 RESID 44 (G): H 8.932 8.932 8.393 0.539 RESID 45 (C): N 120.184 120.184 118.324 1.860 RESID 45 (C): HA 4.076 4.076 4.241 -0.165 RESID 45 (C): C 170.263 170.263 174.448 -4.185 RESID 45 (C): CA 61.886 61.886 59.281 2.605 RESID 45 (C): CB 33.622 33.622 28.405 5.217 RESID 45 (C): H 7.641 7.641 7.681 -0.040 RESID 46 (H): N 118.156 118.156 118.110 0.046 RESID 46 (H): HA 5.050 5.050 4.806 0.244 RESID 46 (H): C 174.223 174.223 175.224 -1.001 RESID 46 (H): CA 54.489 54.489 55.625 -1.136 RESID 46 (H): CB 29.688 29.688 29.669 0.019 RESID 46 (H): H 8.234 8.234 8.511 -0.277 RESID 47 (C): N 118.354 118.354 117.787 0.567 RESID 47 (C): HA 4.822 4.822 4.651 0.171 RESID 47 (C): C 176.296 176.296 174.622 1.674 RESID 47 (C): CA 55.596 55.596 57.175 -1.579 RESID 47 (C): CB 33.238 33.238 27.704 5.534 RESID 47 (C): H 7.403 7.403 7.984 -0.581 RESID 48 (V): N 118.968 118.968 123.078 -4.110 RESID 48 (V): HA 4.231 4.231 4.270 -0.039 RESID 48 (V): C 174.265 174.265 176.236 -1.971 RESID 48 (V): CA 61.231 61.231 61.594 -0.363 RESID 48 (V): CB 34.698 34.698 33.881 0.817 RESID 48 (V): H 8.205 8.205 8.843 -0.638 RESID 49 (G): N 115.726 115.726 114.372 1.354 RESID 49 (G): C 174.223 174.223 173.923 0.300 RESID 49 (G): CA 46.113 46.113 45.138 0.975 RESID 49 (G): H 8.634 8.634 8.601 0.033 RESID 50 (C): N 119.917 119.917 119.748 0.169 RESID 50 (C): HA 3.157 3.157 4.452 -1.295 RESID 50 (C): C 173.428 173.428 174.644 -1.216 RESID 50 (C): CA 63.346 63.346 57.956 5.391 RESID 50 (C): CB 33.126 33.126 26.989 6.137 RESID 50 (C): H 7.670 7.670 8.258 -0.588 RESID 51 (K): N 128.057 128.057 129.243 -1.186 RESID 51 (K): HA 4.598 4.598 4.413 0.185 RESID 51 (K): C 171.776 171.776 174.431 -2.655 RESID 51 (K): CA 54.036 54.036 54.411 -0.375 RESID 51 (K): CB 31.725 31.725 32.056 -0.331 RESID 51 (K): H 7.934 7.934 8.492 -0.558 RESID 52 (N): N 125.259 125.259 122.868 2.391 RESID 52 (N): HA 4.767 4.767 5.140 -0.373 RESID 52 (N): C 171.776 171.776 173.933 -2.157 RESID 52 (N): CA 52.250 52.250 50.324 1.926 RESID 52 (N): CB 39.520 39.520 39.999 -0.479 RESID 52 (N): H 9.076 9.076 8.270 0.806 RESID 53 (P): HA 4.463 4.463 4.347 0.116 RESID 53 (P): CA 63.131 63.131 63.661 -0.530 RESID 53 (P): CB 32.331 32.331 31.797 0.534 RESID 54 (H): N 121.186 121.186 118.715 2.471 RESID 54 (H): HA 4.514 4.514 4.713 -0.199 RESID 54 (H): C 172.204 172.204 174.516 -2.312 RESID 54 (H): CA 56.304 56.304 55.877 0.427 RESID 54 (H): CB 27.908 27.908 31.193 -3.285 RESID 54 (H): H 8.236 8.236 8.004 0.232 RESID 55 (K): N 123.556 123.556 122.818 0.738 RESID 55 (K): HA 4.461 4.461 4.484 -0.023 RESID 55 (K): C 175.066 175.066 176.728 -1.662 RESID 55 (K): CA 55.320 55.320 55.072 0.248 RESID 55 (K): CB 34.106 34.106 34.252 -0.146 RESID 55 (K): H 8.470 8.470 8.660 -0.190 RESID 56 (E): N 121.100 121.100 122.545 -1.445 RESID 56 (E): HA 4.351 4.351 4.336 0.015 RESID 56 (E): C 173.210 173.210 175.386 -2.176 RESID 56 (E): CA 56.363 56.363 56.394 -0.031 RESID 56 (E): CB 30.623 30.623 28.439 2.184 RESID 56 (E): H 8.523 8.523 8.583 -0.060 RESID 57 (D): N 121.579 121.579 123.790 -2.211 RESID 57 (D): HA 4.669 4.669 4.805 -0.136 RESID 57 (D): C 173.845 173.845 175.146 -1.301 RESID 57 (D): CA 54.291 54.291 54.258 0.033 RESID 57 (D): CB 41.452 41.452 41.665 -0.213 RESID 57 (D): H 8.396 8.396 8.179 0.217 RESID 58 (Y): N 120.844 120.844 124.119 -3.275 RESID 58 (Y): HA 4.517 4.517 4.659 -0.142 RESID 58 (Y): C 173.968 173.968 175.293 -1.325 RESID 58 (Y): CA 57.796 57.796 57.463 0.333 RESID 58 (Y): CB 38.958 38.958 39.625 -0.667 RESID 58 (Y): H 8.176 8.176 8.541 -0.365 N HA C CA CB H RESID 10 (P): ----- -0.461 ----- 0.497 -1.958 ----- RESID 11 (K): 4.033 -0.129 -0.821 0.356 -1.406 0.131 RESID 12 (P): ----- 0.016 -48.362 -0.060 -0.222 ----- RESID 13 (K): -1.352 0.543 -2.709 -0.101 -0.702 -0.129 RESID 14 (C): 9.004 0.310 -0.442 -0.042 4.039 1.804 RESID 15 (R): -1.272 -0.382 -0.302 -0.744 0.761 0.196 RESID 16 (C): 3.321 -0.907 -1.996 -0.106 7.259 -0.958 RESID 17 (G): -8.559 ----- -0.393 -0.065 ----- -0.372 RESID 18 (I): -1.970 -0.109 -2.506 0.184 0.011 -0.494 RESID 19 (S): 3.105 -0.246 -0.926 0.685 -2.613 0.045 RESID 20 (G): 2.436 ----- -0.991 0.480 ----- -0.268 RESID 21 (S): -1.522 0.000 1.271 -0.964 0.974 -0.057 RESID 22 (S): -0.616 -0.150 1.235 -1.177 -1.816 0.059 RESID 23 (N): -0.664 -0.186 0.363 0.166 -2.707 0.145 RESID 24 (T): -3.115 -0.069 -1.692 -2.434 -0.656 -0.326 RESID 25 (L): 1.762 -0.286 -3.491 -0.080 0.068 0.462 RESID 26 (T): -6.193 -0.342 -4.541 -1.333 0.084 -0.016 RESID 27 (T): 0.697 -0.115 -0.762 2.256 -3.465 -0.978 RESID 28 (C): 5.436 -0.437 -0.074 0.897 5.977 1.071 RESID 29 (R): -3.704 -0.607 3.434 -2.939 1.251 0.504 RESID 30 (N): -1.129 -0.083 -1.072 -0.343 0.987 -0.385 RESID 31 (S): 0.254 -0.162 -0.033 -0.144 0.743 0.117 RESID 32 (R): 1.275 -0.217 -0.331 0.999 -1.063 -0.029 RESID 33 (C): 0.662 -0.393 -0.310 0.399 3.376 -0.006 RESID 34 (P): ----- 0.012 ----- -1.034 0.537 ----- RESID 35 (C): 13.138 -0.560 -5.510 -0.813 3.224 0.367 RESID 36 (Y): 2.339 -0.115 -5.572 0.553 -0.425 0.484 RESID 37 (K): -1.719 -0.042 -4.664 0.103 0.544 0.264 RESID 38 (S): -3.593 0.037 0.229 -1.641 0.237 -0.318 RESID 39 (Y): 2.036 -0.586 2.382 -0.532 -0.037 -0.049 RESID 40 (N): 0.541 0.200 1.688 -0.358 2.498 0.402 RESID 41 (S): 1.613 -0.701 0.776 0.477 -0.226 0.244 RESID 42 (C): -2.566 0.843 -0.338 1.923 5.435 -0.210 RESID 43 (A): 0.263 0.056 -4.073 1.363 -0.448 -0.077 RESID 44 (G): 2.599 ----- -4.060 1.006 ----- 0.539 RESID 45 (C): 1.860 -0.165 -4.185 2.605 5.217 -0.040 RESID 46 (H): 0.046 0.244 -1.001 -1.136 0.019 -0.277 RESID 47 (C): 0.567 0.171 1.674 -1.579 5.534 -0.581 RESID 48 (V): -4.110 -0.039 -1.971 -0.363 0.817 -0.638 RESID 49 (G): 1.354 ----- 0.300 0.975 ----- 0.033 RESID 50 (C): 0.169 -1.295 -1.216 5.391 6.137 -0.588 RESID 51 (K): -1.186 0.185 -2.655 -0.375 -0.331 -0.558 RESID 52 (N): 2.391 -0.373 -2.157 1.926 -0.479 0.806 RESID 53 (P): ----- 0.116 ----- -0.530 0.534 ----- RESID 54 (H): 2.471 -0.199 -2.312 0.427 -3.285 0.232 RESID 55 (K): 0.738 -0.023 -1.662 0.248 -0.146 -0.190 RESID 56 (E): -1.445 0.015 -2.176 -0.031 2.184 -0.060 RESID 57 (D): -2.211 -0.136 -1.301 0.033 -0.213 0.217 RESID 58 (Y): -3.275 -0.142 -1.325 0.333 -0.667 -0.365 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 45 Average Difference: -0.309 +/- 3.600 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 54 Average Difference: 0.088 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 7.507 ppm Count: 46 Average Difference: 2.273 +/- 7.234 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 50 Average Difference: -0.096 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 2.631 ppm Count: 46 Average Difference: -0.764 +/- 2.546 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 45 Average Difference: -0.003 +/- 0.502 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.709 0.074 RESID 9 (P): CA 61.807 61.807 62.327 -0.520 RESID 9 (P): CB 30.791 30.791 31.538 -0.747 RESID 10 (P): HA 4.403 4.403 4.438 -0.035 RESID 10 (P): CA 62.734 62.734 62.825 -0.091 RESID 10 (P): CB 31.888 31.888 32.332 -0.444 RESID 11 (K): N 124.307 124.307 125.454 -1.147 RESID 11 (K): HA 4.515 4.515 4.353 0.162 RESID 11 (K): C 173.272 173.272 175.119 -1.847 RESID 11 (K): CA 54.281 54.281 55.139 -0.858 RESID 11 (K): CB 31.920 31.920 32.199 -0.279 RESID 11 (K): H 8.380 8.380 8.313 0.067 RESID 12 (P): HA 4.436 4.436 4.402 0.034 RESID 12 (P): C 127.380 127.380 175.718 -48.338 RESID 12 (P): CA 62.793 62.793 62.807 -0.014 RESID 12 (P): CB 32.082 32.082 32.214 -0.132 RESID 13 (K): N 118.851 118.851 121.770 -2.919 RESID 13 (K): HA 5.147 5.147 4.567 0.580 RESID 13 (K): C 173.408 173.408 176.361 -2.953 RESID 13 (K): CA 54.457 54.457 54.940 -0.483 RESID 13 (K): CB 34.841 34.841 32.441 2.400 RESID 13 (K): H 8.064 8.064 8.213 -0.149 RESID 14 (C): N 127.385 127.385 121.234 6.151 RESID 14 (C): HA 5.228 5.228 4.821 0.407 RESID 14 (C): C 173.408 173.408 175.440 -2.032 RESID 14 (C): CA 56.592 56.592 56.795 -0.203 RESID 14 (C): CB 34.861 34.861 30.455 4.406 RESID 14 (C): H 9.943 9.943 8.388 1.555 RESID 15 (R): N 117.940 117.940 119.961 -2.021 RESID 15 (R): HA 4.346 4.346 4.580 -0.234 RESID 15 (R): C 175.808 175.808 175.861 -0.053 RESID 15 (R): CA 54.371 54.371 55.215 -0.844 RESID 15 (R): CB 30.731 30.731 30.198 0.533 RESID 15 (R): H 8.835 8.835 8.514 0.321 RESID 16 (C): N 122.323 122.323 118.569 3.754 RESID 16 (C): HA 4.024 4.024 4.676 -0.652 RESID 16 (C): C 174.360 174.360 176.097 -1.737 RESID 16 (C): CA 60.239 60.239 60.230 0.009 RESID 16 (C): CB 32.451 32.451 24.927 7.524 RESID 16 (C): H 7.433 7.433 8.366 -0.933 RESID 17 (G): N 108.065 108.065 115.793 -7.728 RESID 17 (G): C 174.518 174.518 175.174 -0.656 RESID 17 (G): CA 45.560 45.560 45.596 -0.035 RESID 17 (G): H 8.788 8.788 8.742 0.046 RESID 18 (I): N 118.990 118.990 121.713 -2.723 RESID 18 (I): HA 3.977 3.977 4.014 -0.037 RESID 18 (I): C 173.820 173.820 176.123 -2.303 RESID 18 (I): CA 63.590 63.590 63.492 0.098 RESID 18 (I): CB 38.724 38.724 38.888 -0.164 RESID 18 (I): H 7.557 7.557 7.889 -0.332 RESID 19 (S): N 116.128 116.128 115.060 1.068 RESID 19 (S): HA 4.510 4.510 4.666 -0.156 RESID 19 (S): C 172.948 172.948 173.515 -0.567 RESID 19 (S): CA 58.200 58.200 57.564 0.636 RESID 19 (S): CB 63.800 63.800 64.501 -0.702 RESID 19 (S): H 8.418 8.418 7.597 0.821 RESID 20 (G): N 110.984 110.984 114.317 -3.333 RESID 20 (G): C 172.948 172.948 173.012 -0.064 RESID 20 (G): CA 45.398 45.398 44.943 0.455 RESID 20 (G): H 8.243 8.243 8.370 -0.127 RESID 21 (S): N 114.951 114.951 117.815 -2.864 RESID 21 (S): HA 4.535 4.535 4.745 -0.210 RESID 21 (S): C 175.376 175.376 175.797 -0.421 RESID 21 (S): CA 57.930 57.930 58.847 -0.917 RESID 21 (S): CB 64.080 64.080 64.276 -0.196 RESID 21 (S): H 8.250 8.250 8.207 0.043 RESID 22 (S): N 118.334 118.334 117.376 0.958 RESID 22 (S): HA 4.449 4.449 4.134 0.315 RESID 22 (S): C 174.863 174.863 173.879 0.984 RESID 22 (S): CA 57.767 57.767 61.015 -3.248 RESID 22 (S): CB 63.598 63.598 62.314 1.284 RESID 22 (S): H 8.427 8.427 9.116 -0.689 RESID 23 (N): N 120.784 120.784 120.797 -0.013 RESID 23 (N): HA 4.810 4.810 4.841 -0.031 RESID 23 (N): C 175.364 175.364 174.842 0.522 RESID 23 (N): CA 53.174 53.174 53.043 0.131 RESID 23 (N): CB 38.467 38.467 38.099 0.368 RESID 23 (N): H 8.453 8.453 8.226 0.227 RESID 24 (T): N 115.660 115.660 116.440 -0.780 RESID 24 (T): HA 4.346 4.346 4.509 -0.163 RESID 24 (T): C 173.428 173.428 174.762 -1.334 RESID 24 (T): CA 62.126 62.126 63.151 -1.025 RESID 24 (T): CB 68.777 68.777 69.804 -1.027 RESID 24 (T): H 8.417 8.417 7.909 0.508 RESID 25 (L): N 121.190 121.190 117.541 3.649 RESID 25 (L): HA 4.294 4.294 4.605 -0.311 RESID 25 (L): C 173.951 173.951 175.616 -1.665 RESID 25 (L): CA 56.248 56.248 56.548 -0.300 RESID 25 (L): CB 42.307 42.307 42.276 0.031 RESID 25 (L): H 8.218 8.218 8.028 0.190 RESID 26 (T): N 106.988 106.988 105.721 1.267 RESID 26 (T): HA 4.230 4.230 4.561 -0.331 RESID 26 (T): C 171.429 171.429 175.313 -3.884 RESID 26 (T): CA 60.631 60.631 60.146 0.485 RESID 26 (T): CB 68.296 68.296 69.842 -1.546 RESID 26 (T): H 7.791 7.791 7.520 0.271 RESID 27 (T): N 121.441 121.441 118.915 2.526 RESID 27 (T): HA 3.976 3.976 4.285 -0.309 RESID 27 (T): C 175.121 175.121 176.137 -1.016 RESID 27 (T): CA 68.900 68.900 65.238 3.662 RESID 27 (T): CB 65.100 65.100 68.440 -3.340 RESID 27 (T): H 7.370 7.370 8.356 -0.986 RESID 28 (C): N 121.174 121.174 117.881 3.293 RESID 28 (C): HA 4.010 4.010 4.548 -0.538 RESID 28 (C): C 174.930 174.930 175.938 -1.008 RESID 28 (C): CA 59.809 59.809 59.112 0.697 RESID 28 (C): CB 31.757 31.757 26.036 5.721 RESID 28 (C): H 9.321 9.321 8.305 1.016 RESID 29 (R): N 115.643 115.643 118.658 -3.015 RESID 29 (R): HA 3.223 3.223 4.195 -0.972 RESID 29 (R): C 177.619 177.619 174.439 3.180 RESID 29 (R): CA 52.830 52.830 56.597 -3.767 RESID 29 (R): CB 31.268 31.268 29.985 1.283 RESID 29 (R): H 7.880 7.880 8.112 -0.232 RESID 30 (N): N 113.854 113.854 115.236 -1.382 RESID 30 (N): HA 4.586 4.586 4.478 0.108 RESID 30 (N): C 174.972 174.972 175.111 -0.139 RESID 30 (N): CA 51.476 51.476 51.384 0.092 RESID 30 (N): CB 41.353 41.353 40.568 0.785 RESID 30 (N): H 6.816 6.816 7.256 -0.440 RESID 31 (S): N 113.788 113.788 114.102 -0.314 RESID 31 (S): HA 4.172 4.172 4.439 -0.267 RESID 31 (S): C 174.820 174.820 174.828 -0.008 RESID 31 (S): CA 61.080 61.080 60.599 0.481 RESID 31 (S): CB 63.425 63.425 62.907 0.518 RESID 31 (S): H 8.873 8.873 8.693 0.180 RESID 32 (R): N 119.696 119.696 118.297 1.399 RESID 32 (R): HA 4.207 4.207 4.412 -0.205 RESID 32 (R): C 175.482 175.482 176.100 -0.618 RESID 32 (R): CA 57.018 57.018 55.127 1.891 RESID 32 (R): CB 29.732 29.732 30.260 -0.528 RESID 32 (R): H 8.104 8.104 8.264 -0.160 RESID 33 (C): N 123.061 123.061 123.154 -0.093 RESID 33 (C): HA 4.687 4.687 4.968 -0.281 RESID 33 (C): C 173.064 173.064 173.907 -0.843 RESID 33 (C): CA 55.700 55.700 56.223 -0.523 RESID 33 (C): CB 31.954 31.954 28.283 3.671 RESID 33 (C): H 7.766 7.766 7.941 -0.175 RESID 34 (P): HA 4.292 4.292 4.379 -0.087 RESID 34 (P): CA 64.266 64.266 64.983 -0.716 RESID 34 (P): CB 32.158 32.158 31.381 0.777 RESID 35 (C): N 129.050 129.050 116.018 13.032 RESID 35 (C): HA 3.630 3.630 4.288 -0.658 RESID 35 (C): C 171.254 171.254 176.420 -5.166 RESID 35 (C): CA 62.585 62.585 62.797 -0.212 RESID 35 (C): CB 29.247 29.247 26.260 2.987 RESID 35 (C): H 8.368 8.368 7.754 0.614 RESID 36 (Y): N 124.364 124.364 122.250 2.114 RESID 36 (Y): HA 4.060 4.060 3.840 0.220 RESID 36 (Y): C 172.650 172.650 177.668 -5.018 RESID 36 (Y): CA 62.121 62.121 61.445 0.676 RESID 36 (Y): CB 37.921 37.921 38.266 -0.345 RESID 36 (Y): H 8.197 8.197 7.825 0.372 RESID 37 (K): N 117.214 117.214 117.533 -0.319 RESID 37 (K): HA 3.779 3.779 3.777 0.002 RESID 37 (K): C 172.650 172.650 176.762 -4.112 RESID 37 (K): CA 58.396 58.396 58.254 0.142 RESID 37 (K): CB 32.632 32.632 32.366 0.266 RESID 37 (K): H 8.441 8.441 7.887 0.554 RESID 38 (S): N 109.671 109.671 113.156 -3.485 RESID 38 (S): HA 4.348 4.348 4.442 -0.094 RESID 38 (S): C 173.566 173.566 173.188 0.378 RESID 38 (S): CA 56.469 56.469 58.026 -1.556 RESID 38 (S): CB 63.461 63.461 63.745 -0.284 RESID 38 (S): H 7.180 7.180 7.258 -0.078 RESID 39 (Y): N 116.096 116.096 115.657 0.439 RESID 39 (Y): HA 3.087 3.087 3.480 -0.393 RESID 39 (Y): C 176.728 176.728 174.855 1.873 RESID 39 (Y): CA 58.616 58.616 59.239 -0.623 RESID 39 (Y): CB 34.550 34.550 35.350 -0.800 RESID 39 (Y): H 7.410 7.410 7.106 0.304 RESID 40 (N): N 116.549 116.549 116.691 -0.142 RESID 40 (N): HA 5.003 5.003 5.014 -0.011 RESID 40 (N): C 176.083 176.083 174.717 1.366 RESID 40 (N): CA 52.144 52.144 52.646 -0.502 RESID 40 (N): CB 43.554 43.554 41.233 2.321 RESID 40 (N): H 8.257 8.257 7.914 0.343 RESID 41 (S): N 115.071 115.071 114.522 0.549 RESID 41 (S): HA 4.477 4.477 4.954 -0.477 RESID 41 (S): C 174.850 174.850 175.118 -0.268 RESID 41 (S): CA 57.625 57.625 57.094 0.530 RESID 41 (S): CB 65.000 65.000 65.122 -0.122 RESID 41 (S): H 8.720 8.720 8.114 0.606 RESID 42 (C): N 115.950 115.950 122.783 -6.833 RESID 42 (C): HA 5.680 5.680 4.630 1.050 RESID 42 (C): C 174.850 174.850 174.770 0.080 RESID 42 (C): CA 59.784 59.784 58.947 0.837 RESID 42 (C): CB 31.948 31.948 24.627 7.321 RESID 42 (C): H 8.696 8.696 9.063 -0.367 RESID 43 (A): N 124.417 124.417 126.310 -1.893 RESID 43 (A): HA 4.217 4.217 4.541 -0.324 RESID 43 (A): C 173.572 173.572 177.601 -4.029 RESID 43 (A): CA 54.329 54.329 51.701 2.628 RESID 43 (A): CB 17.835 17.835 18.947 -1.111 RESID 43 (A): H 8.002 8.002 8.052 -0.050 RESID 44 (G): N 113.524 113.524 111.709 1.815 RESID 44 (G): C 170.263 170.263 174.192 -3.929 RESID 44 (G): CA 45.717 45.717 45.057 0.660 RESID 44 (G): H 8.932 8.932 8.760 0.172 RESID 45 (C): N 120.184 120.184 118.571 1.613 RESID 45 (C): HA 4.076 4.076 4.738 -0.662 RESID 45 (C): C 170.263 170.263 175.357 -5.094 RESID 45 (C): CA 61.886 61.886 57.918 3.968 RESID 45 (C): CB 33.622 33.622 29.098 4.524 RESID 45 (C): H 7.641 7.641 7.829 -0.188 RESID 46 (H): N 118.156 118.156 118.628 -0.472 RESID 46 (H): HA 5.050 5.050 4.726 0.324 RESID 46 (H): C 174.223 174.223 174.863 -0.640 RESID 46 (H): CA 54.489 54.489 55.707 -1.218 RESID 46 (H): CB 29.688 29.688 29.751 -0.063 RESID 46 (H): H 8.234 8.234 8.834 -0.600 RESID 47 (C): N 118.354 118.354 116.880 1.474 RESID 47 (C): HA 4.822 4.822 4.741 0.081 RESID 47 (C): C 176.296 176.296 174.636 1.660 RESID 47 (C): CA 55.596 55.596 56.619 -1.023 RESID 47 (C): CB 33.238 33.238 27.045 6.193 RESID 47 (C): H 7.403 7.403 7.809 -0.406 RESID 48 (V): N 118.968 118.968 125.043 -6.075 RESID 48 (V): HA 4.231 4.231 4.233 -0.002 RESID 48 (V): C 174.265 174.265 176.027 -1.762 RESID 48 (V): CA 61.231 61.231 61.568 -0.337 RESID 48 (V): CB 34.698 34.698 33.066 1.632 RESID 48 (V): H 8.205 8.205 8.724 -0.519 RESID 49 (G): N 115.726 115.726 115.038 0.688 RESID 49 (G): C 174.223 174.223 173.661 0.562 RESID 49 (G): CA 46.113 46.113 44.907 1.206 RESID 49 (G): H 8.634 8.634 8.644 -0.010 RESID 50 (C): N 119.917 119.917 120.294 -0.377 RESID 50 (C): HA 3.157 3.157 4.458 -1.301 RESID 50 (C): C 173.428 173.428 175.012 -1.584 RESID 50 (C): CA 63.346 63.346 57.877 5.469 RESID 50 (C): CB 33.126 33.126 26.448 6.678 RESID 50 (C): H 7.670 7.670 8.388 -0.718 RESID 51 (K): N 128.057 128.057 130.364 -2.307 RESID 51 (K): HA 4.598 4.598 4.366 0.232 RESID 51 (K): C 171.776 171.776 174.732 -2.956 RESID 51 (K): CA 54.036 54.036 55.332 -1.296 RESID 51 (K): CB 31.725 31.725 32.945 -1.220 RESID 51 (K): H 7.934 7.934 8.310 -0.376 RESID 52 (N): N 125.259 125.259 122.541 2.718 RESID 52 (N): HA 4.767 4.767 5.144 -0.377 RESID 52 (N): C 171.776 171.776 174.435 -2.659 RESID 52 (N): CA 52.250 52.250 50.237 2.013 RESID 52 (N): CB 39.520 39.520 39.824 -0.304 RESID 52 (N): H 9.076 9.076 8.309 0.767 RESID 53 (P): HA 4.463 4.463 4.463 0.000 RESID 53 (P): CA 63.131 63.131 63.635 -0.504 RESID 53 (P): CB 32.331 32.331 32.129 0.202 RESID 54 (H): N 121.186 121.186 121.489 -0.303 RESID 54 (H): HA 4.514 4.514 4.754 -0.240 RESID 54 (H): C 172.204 172.204 173.840 -1.636 RESID 54 (H): CA 56.304 56.304 55.185 1.119 RESID 54 (H): CB 27.908 27.908 29.767 -1.859 RESID 54 (H): H 8.236 8.236 8.059 0.177 RESID 55 (K): N 123.556 123.556 124.314 -0.758 RESID 55 (K): HA 4.461 4.461 4.513 -0.052 RESID 55 (K): C 175.066 175.066 176.077 -1.011 RESID 55 (K): CA 55.320 55.320 55.165 0.155 RESID 55 (K): CB 34.106 34.106 32.843 1.263 RESID 55 (K): H 8.470 8.470 7.986 0.484 RESID 56 (E): N 121.100 121.100 123.509 -2.409 RESID 56 (E): HA 4.351 4.351 4.312 0.039 RESID 56 (E): C 173.210 173.210 175.430 -2.220 RESID 56 (E): CA 56.363 56.363 56.208 0.155 RESID 56 (E): CB 30.623 30.623 30.489 0.134 RESID 56 (E): H 8.523 8.523 8.483 0.040 RESID 57 (D): N 121.579 121.579 123.438 -1.859 RESID 57 (D): HA 4.669 4.669 4.480 0.189 RESID 57 (D): C 173.845 173.845 174.768 -0.923 RESID 57 (D): CA 54.291 54.291 52.989 1.302 RESID 57 (D): CB 41.452 41.452 42.602 -1.150 RESID 57 (D): H 8.396 8.396 8.348 0.048 RESID 58 (Y): N 120.844 120.844 120.367 0.477 RESID 58 (Y): HA 4.517 4.517 4.696 -0.179 RESID 58 (Y): C 173.968 173.968 175.942 -1.974 RESID 58 (Y): CA 57.796 57.796 57.452 0.344 RESID 58 (Y): CB 38.958 38.958 39.096 -0.138 RESID 58 (Y): H 8.176 8.176 8.322 -0.146 N HA C CA CB H RESID 10 (P): ----- -0.035 ----- -0.091 -0.444 ----- RESID 11 (K): -1.147 0.162 -1.847 -0.858 -0.279 0.067 RESID 12 (P): ----- 0.034 -48.338 -0.014 -0.132 ----- RESID 13 (K): -2.919 0.580 -2.953 -0.483 2.400 -0.149 RESID 14 (C): 6.151 0.407 -2.032 -0.203 4.406 1.555 RESID 15 (R): -2.021 -0.234 -0.053 -0.844 0.533 0.321 RESID 16 (C): 3.754 -0.652 -1.737 0.009 7.524 -0.933 RESID 17 (G): -7.728 ----- -0.656 -0.035 ----- 0.046 RESID 18 (I): -2.723 -0.037 -2.303 0.098 -0.164 -0.332 RESID 19 (S): 1.068 -0.156 -0.567 0.636 -0.702 0.821 RESID 20 (G): -3.333 ----- -0.064 0.455 ----- -0.127 RESID 21 (S): -2.864 -0.210 -0.421 -0.917 -0.196 0.043 RESID 22 (S): 0.958 0.315 0.984 -3.248 1.284 -0.689 RESID 23 (N): -0.013 -0.031 0.522 0.131 0.368 0.227 RESID 24 (T): -0.780 -0.163 -1.334 -1.025 -1.027 0.508 RESID 25 (L): 3.649 -0.311 -1.665 -0.300 0.031 0.190 RESID 26 (T): 1.267 -0.331 -3.884 0.485 -1.546 0.271 RESID 27 (T): 2.526 -0.309 -1.016 3.662 -3.340 -0.986 RESID 28 (C): 3.293 -0.538 -1.008 0.697 5.721 1.016 RESID 29 (R): -3.015 -0.972 3.180 -3.767 1.283 -0.232 RESID 30 (N): -1.382 0.108 -0.139 0.092 0.785 -0.440 RESID 31 (S): -0.314 -0.267 -0.008 0.481 0.518 0.180 RESID 32 (R): 1.399 -0.205 -0.618 1.891 -0.528 -0.160 RESID 33 (C): -0.093 -0.281 -0.843 -0.523 3.671 -0.175 RESID 34 (P): ----- -0.087 ----- -0.716 0.777 ----- RESID 35 (C): 13.032 -0.658 -5.166 -0.212 2.987 0.614 RESID 36 (Y): 2.114 0.220 -5.018 0.676 -0.345 0.372 RESID 37 (K): -0.319 0.002 -4.112 0.142 0.266 0.554 RESID 38 (S): -3.485 -0.094 0.378 -1.556 -0.284 -0.078 RESID 39 (Y): 0.439 -0.393 1.873 -0.623 -0.800 0.304 RESID 40 (N): -0.142 -0.011 1.366 -0.502 2.321 0.343 RESID 41 (S): 0.549 -0.477 -0.268 0.530 -0.122 0.606 RESID 42 (C): -6.833 1.050 0.080 0.837 7.321 -0.367 RESID 43 (A): -1.893 -0.324 -4.029 2.628 -1.111 -0.050 RESID 44 (G): 1.815 ----- -3.929 0.660 ----- 0.172 RESID 45 (C): 1.613 -0.662 -5.094 3.968 4.524 -0.188 RESID 46 (H): -0.472 0.324 -0.640 -1.218 -0.063 -0.600 RESID 47 (C): 1.474 0.081 1.660 -1.023 6.193 -0.406 RESID 48 (V): -6.075 -0.002 -1.762 -0.337 1.632 -0.519 RESID 49 (G): 0.688 ----- 0.562 1.206 ----- -0.010 RESID 50 (C): -0.377 -1.301 -1.584 5.469 6.678 -0.718 RESID 51 (K): -2.307 0.232 -2.956 -1.296 -1.220 -0.376 RESID 52 (N): 2.718 -0.377 -2.659 2.013 -0.304 0.767 RESID 53 (P): ----- 0.000 ----- -0.504 0.202 ----- RESID 54 (H): -0.303 -0.240 -1.636 1.119 -1.859 0.177 RESID 55 (K): -0.758 -0.052 -1.011 0.155 1.263 0.484 RESID 56 (E): -2.409 0.039 -2.220 0.155 0.134 0.040 RESID 57 (D): -1.859 0.189 -0.923 1.302 -1.150 0.048 RESID 58 (Y): 0.477 -0.179 -1.974 0.344 -0.138 -0.146 DATA CS_STAT_INFO N RMS: 3.354 ppm Count: 45 Average Difference: 0.146 +/- 3.389 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 54 Average Difference: 0.079 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 7.470 ppm Count: 46 Average Difference: 2.301 +/- 7.185 ppm DATA CS_STAT_INFO CA RMS: 1.542 ppm Count: 50 Average Difference: -0.180 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 2.693 ppm Count: 46 Average Difference: -1.007 +/- 2.525 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 45 Average Difference: -0.045 +/- 0.507 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.800 -0.017 RESID 9 (P): CA 61.807 61.807 62.371 -0.564 RESID 9 (P): CB 30.791 30.791 31.633 -0.842 RESID 10 (P): HA 4.403 4.403 4.422 -0.019 RESID 10 (P): CA 62.734 62.734 63.347 -0.613 RESID 10 (P): CB 31.888 31.888 31.886 0.002 RESID 11 (K): N 124.307 124.307 125.673 -1.366 RESID 11 (K): HA 4.515 4.515 4.459 0.056 RESID 11 (K): C 173.272 173.272 174.812 -1.540 RESID 11 (K): CA 54.281 54.281 54.334 -0.053 RESID 11 (K): CB 31.920 31.920 31.660 0.260 RESID 11 (K): H 8.380 8.380 8.246 0.134 RESID 12 (P): HA 4.436 4.436 4.353 0.083 RESID 12 (P): C 127.380 127.380 175.768 -48.388 RESID 12 (P): CA 62.793 62.793 63.258 -0.465 RESID 12 (P): CB 32.082 32.082 31.996 0.086 RESID 13 (K): N 118.851 118.851 120.528 -1.677 RESID 13 (K): HA 5.147 5.147 4.653 0.494 RESID 13 (K): C 173.408 173.408 175.289 -1.881 RESID 13 (K): CA 54.457 54.457 54.397 0.060 RESID 13 (K): CB 34.841 34.841 36.206 -1.365 RESID 13 (K): H 8.064 8.064 8.138 -0.074 RESID 14 (C): N 127.385 127.385 117.523 9.862 RESID 14 (C): HA 5.228 5.228 5.003 0.225 RESID 14 (C): C 173.408 173.408 174.203 -0.795 RESID 14 (C): CA 56.592 56.592 56.259 0.333 RESID 14 (C): CB 34.861 34.861 30.945 3.916 RESID 14 (C): H 9.943 9.943 8.423 1.520 RESID 15 (R): N 117.940 117.940 119.045 -1.105 RESID 15 (R): HA 4.346 4.346 4.615 -0.269 RESID 15 (R): C 175.808 175.808 176.074 -0.266 RESID 15 (R): CA 54.371 54.371 55.447 -1.076 RESID 15 (R): CB 30.731 30.731 30.248 0.482 RESID 15 (R): H 8.835 8.835 8.622 0.213 RESID 16 (C): N 122.323 122.323 117.729 4.594 RESID 16 (C): HA 4.024 4.024 4.355 -0.331 RESID 16 (C): C 174.360 174.360 176.261 -1.901 RESID 16 (C): CA 60.239 60.239 60.751 -0.512 RESID 16 (C): CB 32.451 32.451 26.669 5.782 RESID 16 (C): H 7.433 7.433 8.302 -0.869 RESID 17 (G): N 108.065 108.065 113.092 -5.027 RESID 17 (G): C 174.518 174.518 175.215 -0.697 RESID 17 (G): CA 45.560 45.560 46.185 -0.625 RESID 17 (G): H 8.788 8.788 8.586 0.202 RESID 18 (I): N 118.990 118.990 121.342 -2.352 RESID 18 (I): HA 3.977 3.977 3.879 0.098 RESID 18 (I): C 173.820 173.820 176.102 -2.282 RESID 18 (I): CA 63.590 63.590 63.409 0.181 RESID 18 (I): CB 38.724 38.724 38.314 0.410 RESID 18 (I): H 7.557 7.557 7.422 0.135 RESID 19 (S): N 116.128 116.128 114.545 1.583 RESID 19 (S): HA 4.510 4.510 4.556 -0.046 RESID 19 (S): C 172.948 172.948 174.479 -1.531 RESID 19 (S): CA 58.200 58.200 57.133 1.067 RESID 19 (S): CB 63.800 63.800 63.855 -0.055 RESID 19 (S): H 8.418 8.418 7.686 0.732 RESID 20 (G): N 110.984 110.984 112.486 -1.502 RESID 20 (G): C 172.948 172.948 175.229 -2.281 RESID 20 (G): CA 45.398 45.398 45.395 0.003 RESID 20 (G): H 8.243 8.243 8.912 -0.669 RESID 21 (S): N 114.951 114.951 115.660 -0.709 RESID 21 (S): HA 4.535 4.535 4.462 0.073 RESID 21 (S): C 175.376 175.376 175.377 -0.001 RESID 21 (S): CA 57.930 57.930 59.616 -1.686 RESID 21 (S): CB 64.080 64.080 63.075 1.005 RESID 21 (S): H 8.250 8.250 7.993 0.257 RESID 22 (S): N 118.334 118.334 115.806 2.528 RESID 22 (S): HA 4.449 4.449 4.347 0.102 RESID 22 (S): C 174.863 174.863 174.594 0.269 RESID 22 (S): CA 57.767 57.767 59.188 -1.421 RESID 22 (S): CB 63.598 63.598 63.818 -0.220 RESID 22 (S): H 8.427 8.427 8.260 0.167 RESID 23 (N): N 120.784 120.784 118.389 2.395 RESID 23 (N): HA 4.810 4.810 4.760 0.050 RESID 23 (N): C 175.364 175.364 173.800 1.564 RESID 23 (N): CA 53.174 53.174 53.397 -0.223 RESID 23 (N): CB 38.467 38.467 40.227 -1.760 RESID 23 (N): H 8.453 8.453 7.797 0.656 RESID 24 (T): N 115.660 115.660 117.676 -2.016 RESID 24 (T): HA 4.346 4.346 4.545 -0.199 RESID 24 (T): C 173.428 173.428 176.049 -2.621 RESID 24 (T): CA 62.126 62.126 64.295 -2.169 RESID 24 (T): CB 68.777 68.777 69.669 -0.893 RESID 24 (T): H 8.417 8.417 8.556 -0.139 RESID 25 (L): N 121.190 121.190 120.137 1.053 RESID 25 (L): HA 4.294 4.294 4.360 -0.066 RESID 25 (L): C 173.951 173.951 176.580 -2.629 RESID 25 (L): CA 56.248 56.248 56.039 0.209 RESID 25 (L): CB 42.307 42.307 41.983 0.324 RESID 25 (L): H 8.218 8.218 7.947 0.271 RESID 26 (T): N 106.988 106.988 109.595 -2.607 RESID 26 (T): HA 4.230 4.230 4.743 -0.513 RESID 26 (T): C 171.429 171.429 174.684 -3.255 RESID 26 (T): CA 60.631 60.631 59.940 0.691 RESID 26 (T): CB 68.296 68.296 68.891 -0.595 RESID 26 (T): H 7.791 7.791 8.323 -0.532 RESID 27 (T): N 121.441 121.441 118.417 3.024 RESID 27 (T): HA 3.976 3.976 3.952 0.024 RESID 27 (T): C 175.121 175.121 176.000 -0.879 RESID 27 (T): CA 68.900 68.900 65.770 3.130 RESID 27 (T): CB 65.100 65.100 68.245 -3.145 RESID 27 (T): H 7.370 7.370 7.680 -0.310 RESID 28 (C): N 121.174 121.174 117.238 3.936 RESID 28 (C): HA 4.010 4.010 4.598 -0.588 RESID 28 (C): C 174.930 174.930 175.192 -0.262 RESID 28 (C): CA 59.809 59.809 59.447 0.362 RESID 28 (C): CB 31.757 31.757 26.023 5.734 RESID 28 (C): H 9.321 9.321 8.417 0.904 RESID 29 (R): N 115.643 115.643 119.093 -3.450 RESID 29 (R): HA 3.223 3.223 4.011 -0.788 RESID 29 (R): C 177.619 177.619 175.562 2.057 RESID 29 (R): CA 52.830 52.830 56.755 -3.925 RESID 29 (R): CB 31.268 31.268 31.242 0.026 RESID 29 (R): H 7.880 7.880 7.644 0.236 RESID 30 (N): N 113.854 113.854 116.662 -2.808 RESID 30 (N): HA 4.586 4.586 4.677 -0.091 RESID 30 (N): C 174.972 174.972 176.344 -1.372 RESID 30 (N): CA 51.476 51.476 52.236 -0.760 RESID 30 (N): CB 41.353 41.353 39.816 1.537 RESID 30 (N): H 6.816 6.816 7.642 -0.826 RESID 31 (S): N 113.788 113.788 114.772 -0.984 RESID 31 (S): HA 4.172 4.172 4.308 -0.136 RESID 31 (S): C 174.820 174.820 174.837 -0.017 RESID 31 (S): CA 61.080 61.080 60.784 0.296 RESID 31 (S): CB 63.425 63.425 62.904 0.521 RESID 31 (S): H 8.873 8.873 8.724 0.149 RESID 32 (R): N 119.696 119.696 118.309 1.387 RESID 32 (R): HA 4.207 4.207 4.361 -0.154 RESID 32 (R): C 175.482 175.482 176.367 -0.885 RESID 32 (R): CA 57.018 57.018 55.358 1.661 RESID 32 (R): CB 29.732 29.732 30.115 -0.383 RESID 32 (R): H 8.104 8.104 8.093 0.011 RESID 33 (C): N 123.061 123.061 122.732 0.329 RESID 33 (C): HA 4.687 4.687 4.929 -0.242 RESID 33 (C): C 173.064 173.064 174.107 -1.043 RESID 33 (C): CA 55.700 55.700 56.311 -0.611 RESID 33 (C): CB 31.954 31.954 28.380 3.574 RESID 33 (C): H 7.766 7.766 7.815 -0.049 RESID 34 (P): HA 4.292 4.292 4.265 0.027 RESID 34 (P): CA 64.266 64.266 65.269 -1.003 RESID 34 (P): CB 32.158 32.158 31.567 0.591 RESID 35 (C): N 129.050 129.050 117.324 11.726 RESID 35 (C): HA 3.630 3.630 4.422 -0.792 RESID 35 (C): C 171.254 171.254 177.373 -6.119 RESID 35 (C): CA 62.585 62.585 62.879 -0.294 RESID 35 (C): CB 29.247 29.247 25.665 3.582 RESID 35 (C): H 8.368 8.368 7.878 0.490 RESID 36 (Y): N 124.364 124.364 120.812 3.552 RESID 36 (Y): HA 4.060 4.060 4.171 -0.111 RESID 36 (Y): C 172.650 172.650 177.440 -4.790 RESID 36 (Y): CA 62.121 62.121 61.395 0.726 RESID 36 (Y): CB 37.921 37.921 38.493 -0.572 RESID 36 (Y): H 8.197 8.197 7.888 0.309 RESID 37 (K): N 117.214 117.214 116.946 0.268 RESID 37 (K): HA 3.779 3.779 3.904 -0.125 RESID 37 (K): C 172.650 172.650 177.363 -4.713 RESID 37 (K): CA 58.396 58.396 57.536 0.860 RESID 37 (K): CB 32.632 32.632 32.419 0.214 RESID 37 (K): H 8.441 8.441 7.480 0.961 RESID 38 (S): N 109.671 109.671 112.898 -3.227 RESID 38 (S): HA 4.348 4.348 4.229 0.119 RESID 38 (S): C 173.566 173.566 173.407 0.159 RESID 38 (S): CA 56.469 56.469 58.397 -1.928 RESID 38 (S): CB 63.461 63.461 63.800 -0.339 RESID 38 (S): H 7.180 7.180 7.623 -0.443 RESID 39 (Y): N 116.096 116.096 115.115 0.981 RESID 39 (Y): HA 3.087 3.087 3.500 -0.413 RESID 39 (Y): C 176.728 176.728 174.258 2.470 RESID 39 (Y): CA 58.616 58.616 58.670 -0.054 RESID 39 (Y): CB 34.550 34.550 34.430 0.120 RESID 39 (Y): H 7.410 7.410 7.073 0.337 RESID 40 (N): N 116.549 116.549 117.754 -1.205 RESID 40 (N): HA 5.003 5.003 4.838 0.165 RESID 40 (N): C 176.083 176.083 174.182 1.901 RESID 40 (N): CA 52.144 52.144 52.708 -0.564 RESID 40 (N): CB 43.554 43.554 40.191 3.363 RESID 40 (N): H 8.257 8.257 8.056 0.201 RESID 41 (S): N 115.071 115.071 115.130 -0.059 RESID 41 (S): HA 4.477 4.477 4.631 -0.154 RESID 41 (S): C 174.850 174.850 174.794 0.056 RESID 41 (S): CA 57.625 57.625 57.318 0.307 RESID 41 (S): CB 65.000 65.000 65.511 -0.511 RESID 41 (S): H 8.720 8.720 8.180 0.540 RESID 42 (C): N 115.950 115.950 121.668 -5.718 RESID 42 (C): HA 5.680 5.680 4.741 0.939 RESID 42 (C): C 174.850 174.850 175.856 -1.006 RESID 42 (C): CA 59.784 59.784 58.758 1.026 RESID 42 (C): CB 31.948 31.948 24.938 7.010 RESID 42 (C): H 8.696 8.696 9.086 -0.390 RESID 43 (A): N 124.417 124.417 124.040 0.377 RESID 43 (A): HA 4.217 4.217 4.275 -0.058 RESID 43 (A): C 173.572 173.572 177.052 -3.480 RESID 43 (A): CA 54.329 54.329 52.725 1.604 RESID 43 (A): CB 17.835 17.835 17.745 0.090 RESID 43 (A): H 8.002 8.002 8.132 -0.130 RESID 44 (G): N 113.524 113.524 111.481 2.043 RESID 44 (G): C 170.263 170.263 174.891 -4.628 RESID 44 (G): CA 45.717 45.717 44.568 1.149 RESID 44 (G): H 8.932 8.932 8.168 0.764 RESID 45 (C): N 120.184 120.184 119.217 0.967 RESID 45 (C): HA 4.076 4.076 4.453 -0.377 RESID 45 (C): C 170.263 170.263 175.001 -4.738 RESID 45 (C): CA 61.886 61.886 60.093 1.793 RESID 45 (C): CB 33.622 33.622 27.810 5.812 RESID 45 (C): H 7.641 7.641 7.580 0.061 RESID 46 (H): N 118.156 118.156 118.913 -0.757 RESID 46 (H): HA 5.050 5.050 4.707 0.343 RESID 46 (H): C 174.223 174.223 175.197 -0.974 RESID 46 (H): CA 54.489 54.489 55.752 -1.263 RESID 46 (H): CB 29.688 29.688 29.646 0.042 RESID 46 (H): H 8.234 8.234 8.684 -0.450 RESID 47 (C): N 118.354 118.354 117.184 1.170 RESID 47 (C): HA 4.822 4.822 4.908 -0.086 RESID 47 (C): C 176.296 176.296 175.316 0.980 RESID 47 (C): CA 55.596 55.596 57.113 -1.517 RESID 47 (C): CB 33.238 33.238 27.381 5.856 RESID 47 (C): H 7.403 7.403 7.787 -0.384 RESID 48 (V): N 118.968 118.968 125.286 -6.318 RESID 48 (V): HA 4.231 4.231 4.207 0.024 RESID 48 (V): C 174.265 174.265 176.640 -2.375 RESID 48 (V): CA 61.231 61.231 61.621 -0.390 RESID 48 (V): CB 34.698 34.698 31.752 2.946 RESID 48 (V): H 8.205 8.205 8.783 -0.578 RESID 49 (G): N 115.726 115.726 116.554 -0.828 RESID 49 (G): C 174.223 174.223 174.060 0.163 RESID 49 (G): CA 46.113 46.113 45.346 0.767 RESID 49 (G): H 8.634 8.634 8.790 -0.156 RESID 50 (C): N 119.917 119.917 117.483 2.434 RESID 50 (C): HA 3.157 3.157 5.014 -1.857 RESID 50 (C): C 173.428 173.428 175.752 -2.324 RESID 50 (C): CA 63.346 63.346 56.111 7.235 RESID 50 (C): CB 33.126 33.126 28.799 4.327 RESID 50 (C): H 7.670 7.670 8.203 -0.533 RESID 51 (K): N 128.057 128.057 127.374 0.683 RESID 51 (K): HA 4.598 4.598 4.376 0.222 RESID 51 (K): C 171.776 171.776 175.165 -3.389 RESID 51 (K): CA 54.036 54.036 54.841 -0.805 RESID 51 (K): CB 31.725 31.725 31.354 0.371 RESID 51 (K): H 7.934 7.934 8.341 -0.407 RESID 52 (N): N 125.259 125.259 123.475 1.784 RESID 52 (N): HA 4.767 4.767 5.099 -0.332 RESID 52 (N): C 171.776 171.776 174.283 -2.507 RESID 52 (N): CA 52.250 52.250 49.827 2.423 RESID 52 (N): CB 39.520 39.520 39.864 -0.344 RESID 52 (N): H 9.076 9.076 8.000 1.076 RESID 53 (P): HA 4.463 4.463 4.337 0.126 RESID 53 (P): CA 63.131 63.131 64.071 -0.940 RESID 53 (P): CB 32.331 32.331 32.178 0.153 RESID 54 (H): N 121.186 121.186 118.762 2.424 RESID 54 (H): HA 4.514 4.514 4.628 -0.114 RESID 54 (H): C 172.204 172.204 174.594 -2.390 RESID 54 (H): CA 56.304 56.304 56.356 -0.052 RESID 54 (H): CB 27.908 27.908 30.682 -2.774 RESID 54 (H): H 8.236 8.236 8.711 -0.475 RESID 55 (K): N 123.556 123.556 122.286 1.270 RESID 55 (K): HA 4.461 4.461 4.482 -0.021 RESID 55 (K): C 175.066 175.066 175.896 -0.830 RESID 55 (K): CA 55.320 55.320 55.119 0.201 RESID 55 (K): CB 34.106 34.106 34.635 -0.529 RESID 55 (K): H 8.470 8.470 8.265 0.205 RESID 56 (E): N 121.100 121.100 122.667 -1.567 RESID 56 (E): HA 4.351 4.351 4.254 0.097 RESID 56 (E): C 173.210 173.210 175.612 -2.402 RESID 56 (E): CA 56.363 56.363 57.428 -1.065 RESID 56 (E): CB 30.623 30.623 30.249 0.374 RESID 56 (E): H 8.523 8.523 8.503 0.020 RESID 57 (D): N 121.579 121.579 123.919 -2.340 RESID 57 (D): HA 4.669 4.669 4.730 -0.061 RESID 57 (D): C 173.845 173.845 174.765 -0.920 RESID 57 (D): CA 54.291 54.291 53.024 1.267 RESID 57 (D): CB 41.452 41.452 42.561 -1.109 RESID 57 (D): H 8.396 8.396 8.318 0.078 RESID 58 (Y): N 120.844 120.844 122.009 -1.165 RESID 58 (Y): HA 4.517 4.517 4.518 -0.001 RESID 58 (Y): C 173.968 173.968 174.628 -0.660 RESID 58 (Y): CA 57.796 57.796 58.062 -0.266 RESID 58 (Y): CB 38.958 38.958 37.818 1.140 RESID 58 (Y): H 8.176 8.176 8.632 -0.456 N HA C CA CB H RESID 10 (P): ----- -0.019 ----- -0.613 0.002 ----- RESID 11 (K): -1.366 0.056 -1.540 -0.053 0.260 0.134 RESID 12 (P): ----- 0.083 -48.388 -0.465 0.086 ----- RESID 13 (K): -1.677 0.494 -1.881 0.060 -1.365 -0.074 RESID 14 (C): 9.862 0.225 -0.795 0.333 3.916 1.520 RESID 15 (R): -1.105 -0.269 -0.266 -1.076 0.482 0.213 RESID 16 (C): 4.594 -0.331 -1.901 -0.512 5.782 -0.869 RESID 17 (G): -5.027 ----- -0.697 -0.625 ----- 0.202 RESID 18 (I): -2.352 0.098 -2.282 0.181 0.410 0.135 RESID 19 (S): 1.583 -0.046 -1.531 1.067 -0.055 0.732 RESID 20 (G): -1.502 ----- -2.281 0.003 ----- -0.669 RESID 21 (S): -0.709 0.073 -0.001 -1.686 1.005 0.257 RESID 22 (S): 2.528 0.102 0.269 -1.421 -0.220 0.167 RESID 23 (N): 2.395 0.050 1.564 -0.223 -1.760 0.656 RESID 24 (T): -2.016 -0.199 -2.621 -2.169 -0.893 -0.139 RESID 25 (L): 1.053 -0.066 -2.629 0.209 0.324 0.271 RESID 26 (T): -2.607 -0.513 -3.255 0.691 -0.595 -0.532 RESID 27 (T): 3.024 0.024 -0.879 3.130 -3.145 -0.310 RESID 28 (C): 3.936 -0.588 -0.262 0.362 5.734 0.904 RESID 29 (R): -3.450 -0.788 2.057 -3.925 0.026 0.236 RESID 30 (N): -2.808 -0.091 -1.372 -0.760 1.537 -0.826 RESID 31 (S): -0.984 -0.136 -0.017 0.296 0.521 0.149 RESID 32 (R): 1.387 -0.154 -0.885 1.661 -0.383 0.011 RESID 33 (C): 0.329 -0.242 -1.043 -0.611 3.574 -0.049 RESID 34 (P): ----- 0.027 ----- -1.003 0.591 ----- RESID 35 (C): 11.726 -0.792 -6.119 -0.294 3.582 0.490 RESID 36 (Y): 3.552 -0.111 -4.790 0.726 -0.572 0.309 RESID 37 (K): 0.268 -0.125 -4.713 0.860 0.214 0.961 RESID 38 (S): -3.227 0.119 0.159 -1.928 -0.339 -0.443 RESID 39 (Y): 0.981 -0.413 2.470 -0.054 0.120 0.337 RESID 40 (N): -1.205 0.165 1.901 -0.564 3.363 0.201 RESID 41 (S): -0.059 -0.154 0.056 0.307 -0.511 0.540 RESID 42 (C): -5.718 0.939 -1.006 1.026 7.010 -0.390 RESID 43 (A): 0.377 -0.058 -3.480 1.604 0.090 -0.130 RESID 44 (G): 2.043 ----- -4.628 1.149 ----- 0.764 RESID 45 (C): 0.967 -0.377 -4.738 1.793 5.812 0.061 RESID 46 (H): -0.757 0.343 -0.974 -1.263 0.042 -0.450 RESID 47 (C): 1.170 -0.086 0.980 -1.517 5.856 -0.384 RESID 48 (V): -6.318 0.024 -2.375 -0.390 2.946 -0.578 RESID 49 (G): -0.828 ----- 0.163 0.767 ----- -0.156 RESID 50 (C): 2.434 -1.857 -2.324 7.235 4.327 -0.533 RESID 51 (K): 0.683 0.222 -3.389 -0.805 0.371 -0.407 RESID 52 (N): 1.784 -0.332 -2.507 2.423 -0.344 1.076 RESID 53 (P): ----- 0.126 ----- -0.940 0.153 ----- RESID 54 (H): 2.424 -0.114 -2.390 -0.052 -2.774 -0.475 RESID 55 (K): 1.270 -0.021 -0.830 0.201 -0.529 0.205 RESID 56 (E): -1.567 0.097 -2.402 -1.065 0.374 0.020 RESID 57 (D): -2.340 -0.061 -0.920 1.267 -1.109 0.078 RESID 58 (Y): -1.165 -0.001 -0.660 -0.266 1.140 -0.456 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 45 Average Difference: -0.257 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 54 Average Difference: 0.072 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 7.510 ppm Count: 46 Average Difference: 2.460 +/- 7.174 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 50 Average Difference: -0.050 +/- 1.597 ppm DATA CS_STAT_INFO CB RMS: 2.538 ppm Count: 46 Average Difference: -0.961 +/- 2.375 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 45 Average Difference: -0.061 +/- 0.523 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.671 0.112 RESID 9 (P): CA 61.807 61.807 62.478 -0.671 RESID 9 (P): CB 30.791 30.791 31.050 -0.259 RESID 10 (P): HA 4.403 4.403 4.509 -0.106 RESID 10 (P): CA 62.734 62.734 62.803 -0.069 RESID 10 (P): CB 31.888 31.888 32.370 -0.482 RESID 11 (K): N 124.307 124.307 122.051 2.256 RESID 11 (K): HA 4.515 4.515 4.581 -0.066 RESID 11 (K): C 173.272 173.272 174.835 -1.563 RESID 11 (K): CA 54.281 54.281 54.621 -0.340 RESID 11 (K): CB 31.920 31.920 32.005 -0.085 RESID 11 (K): H 8.380 8.380 8.143 0.237 RESID 12 (P): HA 4.436 4.436 4.393 0.043 RESID 12 (P): C 127.380 127.380 175.178 -47.798 RESID 12 (P): CA 62.793 62.793 63.120 -0.327 RESID 12 (P): CB 32.082 32.082 32.319 -0.237 RESID 13 (K): N 118.851 118.851 120.239 -1.388 RESID 13 (K): HA 5.147 5.147 4.598 0.549 RESID 13 (K): C 173.408 173.408 175.744 -2.336 RESID 13 (K): CA 54.457 54.457 54.525 -0.068 RESID 13 (K): CB 34.841 34.841 36.221 -1.380 RESID 13 (K): H 8.064 8.064 8.139 -0.075 RESID 14 (C): N 127.385 127.385 118.224 9.161 RESID 14 (C): HA 5.228 5.228 4.896 0.332 RESID 14 (C): C 173.408 173.408 174.454 -1.046 RESID 14 (C): CA 56.592 56.592 56.855 -0.263 RESID 14 (C): CB 34.861 34.861 31.646 3.215 RESID 14 (C): H 9.943 9.943 8.532 1.411 RESID 15 (R): N 117.940 117.940 120.845 -2.905 RESID 15 (R): HA 4.346 4.346 4.719 -0.373 RESID 15 (R): C 175.808 175.808 175.989 -0.181 RESID 15 (R): CA 54.371 54.371 55.324 -0.953 RESID 15 (R): CB 30.731 30.731 29.961 0.770 RESID 15 (R): H 8.835 8.835 8.591 0.244 RESID 16 (C): N 122.323 122.323 117.267 5.056 RESID 16 (C): HA 4.024 4.024 4.323 -0.299 RESID 16 (C): C 174.360 174.360 175.995 -1.635 RESID 16 (C): CA 60.239 60.239 61.094 -0.855 RESID 16 (C): CB 32.451 32.451 27.462 4.989 RESID 16 (C): H 7.433 7.433 8.371 -0.938 RESID 17 (G): N 108.065 108.065 110.326 -2.261 RESID 17 (G): C 174.518 174.518 175.629 -1.111 RESID 17 (G): CA 45.560 45.560 45.945 -0.385 RESID 17 (G): H 8.788 8.788 8.863 -0.075 RESID 18 (I): N 118.990 118.990 120.258 -1.268 RESID 18 (I): HA 3.977 3.977 3.898 0.079 RESID 18 (I): C 173.820 173.820 175.723 -1.903 RESID 18 (I): CA 63.590 63.590 63.272 0.318 RESID 18 (I): CB 38.724 38.724 38.047 0.677 RESID 18 (I): H 7.557 7.557 7.602 -0.045 RESID 19 (S): N 116.128 116.128 115.490 0.638 RESID 19 (S): HA 4.510 4.510 4.676 -0.166 RESID 19 (S): C 172.948 172.948 174.081 -1.133 RESID 19 (S): CA 58.200 58.200 57.816 0.384 RESID 19 (S): CB 63.800 63.800 62.474 1.326 RESID 19 (S): H 8.418 8.418 7.859 0.559 RESID 20 (G): N 110.984 110.984 111.084 -0.100 RESID 20 (G): C 172.948 172.948 174.891 -1.943 RESID 20 (G): CA 45.398 45.398 44.967 0.431 RESID 20 (G): H 8.243 8.243 8.511 -0.268 RESID 21 (S): N 114.951 114.951 117.731 -2.780 RESID 21 (S): HA 4.535 4.535 4.336 0.199 RESID 21 (S): C 175.376 175.376 175.779 -0.403 RESID 21 (S): CA 57.930 57.930 60.944 -3.014 RESID 21 (S): CB 64.080 64.080 63.426 0.654 RESID 21 (S): H 8.250 8.250 8.337 -0.087 RESID 22 (S): N 118.334 118.334 114.534 3.800 RESID 22 (S): HA 4.449 4.449 4.480 -0.031 RESID 22 (S): C 174.863 174.863 174.128 0.735 RESID 22 (S): CA 57.767 57.767 58.936 -1.169 RESID 22 (S): CB 63.598 63.598 63.604 -0.006 RESID 22 (S): H 8.427 8.427 8.009 0.418 RESID 23 (N): N 120.784 120.784 119.691 1.093 RESID 23 (N): HA 4.810 4.810 4.976 -0.166 RESID 23 (N): C 175.364 175.364 175.358 0.006 RESID 23 (N): CA 53.174 53.174 52.068 1.106 RESID 23 (N): CB 38.467 38.467 37.748 0.719 RESID 23 (N): H 8.453 8.453 8.297 0.156 RESID 24 (T): N 115.660 115.660 117.843 -2.183 RESID 24 (T): HA 4.346 4.346 4.464 -0.118 RESID 24 (T): C 173.428 173.428 174.611 -1.183 RESID 24 (T): CA 62.126 62.126 65.168 -3.042 RESID 24 (T): CB 68.777 68.777 69.798 -1.021 RESID 24 (T): H 8.417 8.417 7.953 0.464 RESID 25 (L): N 121.190 121.190 118.997 2.193 RESID 25 (L): HA 4.294 4.294 4.617 -0.323 RESID 25 (L): C 173.951 173.951 177.385 -3.434 RESID 25 (L): CA 56.248 56.248 56.865 -0.617 RESID 25 (L): CB 42.307 42.307 42.856 -0.549 RESID 25 (L): H 8.218 8.218 8.117 0.101 RESID 26 (T): N 106.988 106.988 109.499 -2.511 RESID 26 (T): HA 4.230 4.230 4.144 0.086 RESID 26 (T): C 171.429 171.429 175.535 -4.106 RESID 26 (T): CA 60.631 60.631 62.800 -2.169 RESID 26 (T): CB 68.296 68.296 69.032 -0.736 RESID 26 (T): H 7.791 7.791 8.178 -0.387 RESID 27 (T): N 121.441 121.441 117.788 3.653 RESID 27 (T): HA 3.976 3.976 4.265 -0.289 RESID 27 (T): C 175.121 175.121 175.903 -0.782 RESID 27 (T): CA 68.900 68.900 65.435 3.465 RESID 27 (T): CB 65.100 65.100 68.758 -3.658 RESID 27 (T): H 7.370 7.370 8.154 -0.784 RESID 28 (C): N 121.174 121.174 116.022 5.152 RESID 28 (C): HA 4.010 4.010 4.505 -0.495 RESID 28 (C): C 174.930 174.930 174.626 0.304 RESID 28 (C): CA 59.809 59.809 58.654 1.155 RESID 28 (C): CB 31.757 31.757 26.371 5.386 RESID 28 (C): H 9.321 9.321 8.257 1.064 RESID 29 (R): N 115.643 115.643 118.150 -2.507 RESID 29 (R): HA 3.223 3.223 3.881 -0.658 RESID 29 (R): C 177.619 177.619 174.295 3.324 RESID 29 (R): CA 52.830 52.830 55.909 -3.079 RESID 29 (R): CB 31.268 31.268 29.735 1.533 RESID 29 (R): H 7.880 7.880 8.042 -0.162 RESID 30 (N): N 113.854 113.854 114.716 -0.862 RESID 30 (N): HA 4.586 4.586 4.551 0.035 RESID 30 (N): C 174.972 174.972 175.207 -0.235 RESID 30 (N): CA 51.476 51.476 51.641 -0.165 RESID 30 (N): CB 41.353 41.353 40.585 0.768 RESID 30 (N): H 6.816 6.816 7.126 -0.310 RESID 31 (S): N 113.788 113.788 114.485 -0.697 RESID 31 (S): HA 4.172 4.172 4.504 -0.332 RESID 31 (S): C 174.820 174.820 174.991 -0.171 RESID 31 (S): CA 61.080 61.080 60.431 0.649 RESID 31 (S): CB 63.425 63.425 62.961 0.465 RESID 31 (S): H 8.873 8.873 8.747 0.126 RESID 32 (R): N 119.696 119.696 118.466 1.230 RESID 32 (R): HA 4.207 4.207 4.414 -0.207 RESID 32 (R): C 175.482 175.482 175.963 -0.481 RESID 32 (R): CA 57.018 57.018 55.463 1.555 RESID 32 (R): CB 29.732 29.732 30.367 -0.635 RESID 32 (R): H 8.104 8.104 8.172 -0.068 RESID 33 (C): N 123.061 123.061 122.802 0.259 RESID 33 (C): HA 4.687 4.687 5.030 -0.343 RESID 33 (C): C 173.064 173.064 173.986 -0.922 RESID 33 (C): CA 55.700 55.700 56.072 -0.372 RESID 33 (C): CB 31.954 31.954 28.355 3.599 RESID 33 (C): H 7.766 7.766 7.872 -0.106 RESID 34 (P): HA 4.292 4.292 4.273 0.019 RESID 34 (P): CA 64.266 64.266 65.364 -1.098 RESID 34 (P): CB 32.158 32.158 31.617 0.541 RESID 35 (C): N 129.050 129.050 115.944 13.106 RESID 35 (C): HA 3.630 3.630 4.159 -0.529 RESID 35 (C): C 171.254 171.254 176.610 -5.356 RESID 35 (C): CA 62.585 62.585 63.452 -0.867 RESID 35 (C): CB 29.247 29.247 25.704 3.543 RESID 35 (C): H 8.368 8.368 8.220 0.148 RESID 36 (Y): N 124.364 124.364 120.742 3.622 RESID 36 (Y): HA 4.060 4.060 3.931 0.129 RESID 36 (Y): C 172.650 172.650 176.917 -4.267 RESID 36 (Y): CA 62.121 62.121 61.318 0.803 RESID 36 (Y): CB 37.921 37.921 38.484 -0.563 RESID 36 (Y): H 8.197 8.197 7.735 0.462 RESID 37 (K): N 117.214 117.214 116.178 1.036 RESID 37 (K): HA 3.779 3.779 4.063 -0.284 RESID 37 (K): C 172.650 172.650 178.386 -5.736 RESID 37 (K): CA 58.396 58.396 57.739 0.657 RESID 37 (K): CB 32.632 32.632 32.677 -0.045 RESID 37 (K): H 8.441 8.441 7.862 0.579 RESID 38 (S): N 109.671 109.671 113.848 -4.177 RESID 38 (S): HA 4.348 4.348 4.569 -0.221 RESID 38 (S): C 173.566 173.566 173.733 -0.167 RESID 38 (S): CA 56.469 56.469 58.677 -2.208 RESID 38 (S): CB 63.461 63.461 63.603 -0.143 RESID 38 (S): H 7.180 7.180 7.831 -0.651 RESID 39 (Y): N 116.096 116.096 116.751 -0.655 RESID 39 (Y): HA 3.087 3.087 3.471 -0.384 RESID 39 (Y): C 176.728 176.728 174.195 2.533 RESID 39 (Y): CA 58.616 58.616 59.559 -0.943 RESID 39 (Y): CB 34.550 34.550 35.123 -0.573 RESID 39 (Y): H 7.410 7.410 7.286 0.124 RESID 40 (N): N 116.549 116.549 116.473 0.076 RESID 40 (N): HA 5.003 5.003 5.232 -0.229 RESID 40 (N): C 176.083 176.083 174.108 1.975 RESID 40 (N): CA 52.144 52.144 51.869 0.275 RESID 40 (N): CB 43.554 43.554 42.765 0.789 RESID 40 (N): H 8.257 8.257 8.033 0.224 RESID 41 (S): N 115.071 115.071 115.165 -0.094 RESID 41 (S): HA 4.477 4.477 4.928 -0.451 RESID 41 (S): C 174.850 174.850 174.865 -0.015 RESID 41 (S): CA 57.625 57.625 57.156 0.469 RESID 41 (S): CB 65.000 65.000 64.777 0.223 RESID 41 (S): H 8.720 8.720 8.174 0.546 RESID 42 (C): N 115.950 115.950 122.334 -6.384 RESID 42 (C): HA 5.680 5.680 4.626 1.054 RESID 42 (C): C 174.850 174.850 175.027 -0.177 RESID 42 (C): CA 59.784 59.784 58.368 1.416 RESID 42 (C): CB 31.948 31.948 24.613 7.335 RESID 42 (C): H 8.696 8.696 9.004 -0.308 RESID 43 (A): N 124.417 124.417 127.431 -3.014 RESID 43 (A): HA 4.217 4.217 4.521 -0.304 RESID 43 (A): C 173.572 173.572 177.037 -3.465 RESID 43 (A): CA 54.329 54.329 51.497 2.832 RESID 43 (A): CB 17.835 17.835 20.429 -2.594 RESID 43 (A): H 8.002 8.002 7.780 0.222 RESID 44 (G): N 113.524 113.524 111.412 2.112 RESID 44 (G): C 170.263 170.263 174.417 -4.154 RESID 44 (G): CA 45.717 45.717 45.119 0.598 RESID 44 (G): H 8.932 8.932 8.709 0.223 RESID 45 (C): N 120.184 120.184 118.138 2.046 RESID 45 (C): HA 4.076 4.076 4.595 -0.519 RESID 45 (C): C 170.263 170.263 174.945 -4.682 RESID 45 (C): CA 61.886 61.886 57.661 4.225 RESID 45 (C): CB 33.622 33.622 29.835 3.787 RESID 45 (C): H 7.641 7.641 7.845 -0.204 RESID 46 (H): N 118.156 118.156 118.254 -0.098 RESID 46 (H): HA 5.050 5.050 4.730 0.320 RESID 46 (H): C 174.223 174.223 175.296 -1.073 RESID 46 (H): CA 54.489 54.489 55.779 -1.290 RESID 46 (H): CB 29.688 29.688 30.143 -0.455 RESID 46 (H): H 8.234 8.234 9.137 -0.903 RESID 47 (C): N 118.354 118.354 117.662 0.692 RESID 47 (C): HA 4.822 4.822 4.939 -0.117 RESID 47 (C): C 176.296 176.296 175.241 1.055 RESID 47 (C): CA 55.596 55.596 56.962 -1.365 RESID 47 (C): CB 33.238 33.238 26.611 6.627 RESID 47 (C): H 7.403 7.403 7.931 -0.528 RESID 48 (V): N 118.968 118.968 125.160 -6.192 RESID 48 (V): HA 4.231 4.231 4.182 0.049 RESID 48 (V): C 174.265 174.265 176.495 -2.230 RESID 48 (V): CA 61.231 61.231 61.878 -0.647 RESID 48 (V): CB 34.698 34.698 32.601 2.097 RESID 48 (V): H 8.205 8.205 8.805 -0.600 RESID 49 (G): N 115.726 115.726 114.370 1.356 RESID 49 (G): C 174.223 174.223 174.167 0.056 RESID 49 (G): CA 46.113 46.113 45.296 0.817 RESID 49 (G): H 8.634 8.634 8.551 0.083 RESID 50 (C): N 119.917 119.917 119.946 -0.029 RESID 50 (C): HA 3.157 3.157 4.330 -1.173 RESID 50 (C): C 173.428 173.428 174.865 -1.437 RESID 50 (C): CA 63.346 63.346 58.713 4.633 RESID 50 (C): CB 33.126 33.126 26.188 6.938 RESID 50 (C): H 7.670 7.670 8.379 -0.709 RESID 51 (K): N 128.057 128.057 130.504 -2.447 RESID 51 (K): HA 4.598 4.598 4.426 0.172 RESID 51 (K): C 171.776 171.776 174.768 -2.992 RESID 51 (K): CA 54.036 54.036 54.960 -0.924 RESID 51 (K): CB 31.725 31.725 32.482 -0.757 RESID 51 (K): H 7.934 7.934 8.353 -0.419 RESID 52 (N): N 125.259 125.259 121.830 3.429 RESID 52 (N): HA 4.767 4.767 5.011 -0.244 RESID 52 (N): C 171.776 171.776 175.051 -3.275 RESID 52 (N): CA 52.250 52.250 49.471 2.779 RESID 52 (N): CB 39.520 39.520 39.666 -0.146 RESID 52 (N): H 9.076 9.076 8.165 0.911 RESID 53 (P): HA 4.463 4.463 4.327 0.136 RESID 53 (P): CA 63.131 63.131 63.800 -0.669 RESID 53 (P): CB 32.331 32.331 32.150 0.181 RESID 54 (H): N 121.186 121.186 121.151 0.035 RESID 54 (H): HA 4.514 4.514 4.438 0.076 RESID 54 (H): C 172.204 172.204 174.116 -1.912 RESID 54 (H): CA 56.304 56.304 57.120 -0.815 RESID 54 (H): CB 27.908 27.908 29.466 -1.558 RESID 54 (H): H 8.236 8.236 8.004 0.233 RESID 55 (K): N 123.556 123.556 125.058 -1.502 RESID 55 (K): HA 4.461 4.461 4.495 -0.034 RESID 55 (K): C 175.066 175.066 175.640 -0.574 RESID 55 (K): CA 55.320 55.320 54.725 0.595 RESID 55 (K): CB 34.106 34.106 33.227 0.879 RESID 55 (K): H 8.470 8.470 7.770 0.700 RESID 56 (E): N 121.100 121.100 125.110 -4.010 RESID 56 (E): HA 4.351 4.351 4.122 0.229 RESID 56 (E): C 173.210 173.210 176.318 -3.108 RESID 56 (E): CA 56.363 56.363 56.827 -0.464 RESID 56 (E): CB 30.623 30.623 29.457 1.166 RESID 56 (E): H 8.523 8.523 8.642 -0.119 RESID 57 (D): N 121.579 121.579 121.361 0.218 RESID 57 (D): HA 4.669 4.669 4.401 0.268 RESID 57 (D): C 173.845 173.845 176.094 -2.249 RESID 57 (D): CA 54.291 54.291 54.876 -0.585 RESID 57 (D): CB 41.452 41.452 41.248 0.204 RESID 57 (D): H 8.396 8.396 8.545 -0.149 RESID 58 (Y): N 120.844 120.844 117.930 2.914 RESID 58 (Y): HA 4.517 4.517 4.561 -0.044 RESID 58 (Y): C 173.968 173.968 175.276 -1.308 RESID 58 (Y): CA 57.796 57.796 56.566 1.230 RESID 58 (Y): CB 38.958 38.958 38.278 0.680 RESID 58 (Y): H 8.176 8.176 7.567 0.609 N HA C CA CB H RESID 10 (P): ----- -0.106 ----- -0.069 -0.482 ----- RESID 11 (K): 2.256 -0.066 -1.563 -0.340 -0.085 0.237 RESID 12 (P): ----- 0.043 -47.798 -0.327 -0.237 ----- RESID 13 (K): -1.388 0.549 -2.336 -0.068 -1.380 -0.075 RESID 14 (C): 9.161 0.332 -1.046 -0.263 3.215 1.411 RESID 15 (R): -2.905 -0.373 -0.181 -0.953 0.770 0.244 RESID 16 (C): 5.056 -0.299 -1.635 -0.855 4.989 -0.938 RESID 17 (G): -2.261 ----- -1.111 -0.385 ----- -0.075 RESID 18 (I): -1.268 0.079 -1.903 0.318 0.677 -0.045 RESID 19 (S): 0.638 -0.166 -1.133 0.384 1.326 0.559 RESID 20 (G): -0.100 ----- -1.943 0.431 ----- -0.268 RESID 21 (S): -2.780 0.199 -0.403 -3.014 0.654 -0.087 RESID 22 (S): 3.800 -0.031 0.735 -1.169 -0.006 0.418 RESID 23 (N): 1.093 -0.166 0.006 1.106 0.719 0.156 RESID 24 (T): -2.183 -0.118 -1.183 -3.042 -1.021 0.464 RESID 25 (L): 2.193 -0.323 -3.434 -0.617 -0.549 0.101 RESID 26 (T): -2.511 0.086 -4.106 -2.169 -0.736 -0.387 RESID 27 (T): 3.653 -0.289 -0.782 3.465 -3.658 -0.784 RESID 28 (C): 5.152 -0.495 0.304 1.155 5.386 1.064 RESID 29 (R): -2.507 -0.658 3.324 -3.079 1.533 -0.162 RESID 30 (N): -0.862 0.035 -0.235 -0.165 0.768 -0.310 RESID 31 (S): -0.697 -0.332 -0.171 0.649 0.465 0.126 RESID 32 (R): 1.230 -0.207 -0.481 1.555 -0.635 -0.068 RESID 33 (C): 0.259 -0.343 -0.922 -0.372 3.599 -0.106 RESID 34 (P): ----- 0.019 ----- -1.098 0.541 ----- RESID 35 (C): 13.106 -0.529 -5.356 -0.867 3.543 0.148 RESID 36 (Y): 3.622 0.129 -4.267 0.803 -0.563 0.462 RESID 37 (K): 1.036 -0.284 -5.736 0.657 -0.045 0.579 RESID 38 (S): -4.177 -0.221 -0.167 -2.208 -0.143 -0.651 RESID 39 (Y): -0.655 -0.384 2.533 -0.943 -0.573 0.124 RESID 40 (N): 0.076 -0.229 1.975 0.275 0.789 0.224 RESID 41 (S): -0.094 -0.451 -0.015 0.469 0.223 0.546 RESID 42 (C): -6.384 1.054 -0.177 1.416 7.335 -0.308 RESID 43 (A): -3.014 -0.304 -3.465 2.832 -2.594 0.222 RESID 44 (G): 2.112 ----- -4.154 0.598 ----- 0.223 RESID 45 (C): 2.046 -0.519 -4.682 4.225 3.787 -0.204 RESID 46 (H): -0.098 0.320 -1.073 -1.290 -0.455 -0.903 RESID 47 (C): 0.692 -0.117 1.055 -1.365 6.627 -0.528 RESID 48 (V): -6.192 0.049 -2.230 -0.647 2.097 -0.600 RESID 49 (G): 1.356 ----- 0.056 0.817 ----- 0.083 RESID 50 (C): -0.029 -1.173 -1.437 4.633 6.938 -0.709 RESID 51 (K): -2.447 0.172 -2.992 -0.924 -0.757 -0.419 RESID 52 (N): 3.429 -0.244 -3.275 2.779 -0.146 0.911 RESID 53 (P): ----- 0.136 ----- -0.669 0.181 ----- RESID 54 (H): 0.035 0.076 -1.912 -0.815 -1.558 0.233 RESID 55 (K): -1.502 -0.034 -0.574 0.595 0.879 0.700 RESID 56 (E): -4.010 0.229 -3.108 -0.464 1.166 -0.119 RESID 57 (D): 0.218 0.268 -2.249 -0.585 0.204 -0.149 RESID 58 (Y): 2.914 -0.044 -1.308 1.230 0.680 0.609 DATA CS_STAT_INFO N RMS: 3.553 ppm Count: 45 Average Difference: -0.379 +/- 3.572 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 54 Average Difference: 0.069 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 7.432 ppm Count: 46 Average Difference: 2.403 +/- 7.110 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 50 Average Difference: -0.019 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 2.526 ppm Count: 46 Average Difference: -0.939 +/- 2.370 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 45 Average Difference: -0.043 +/- 0.507 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.847 -0.064 RESID 9 (P): CA 61.807 61.807 61.957 -0.150 RESID 9 (P): CB 30.791 30.791 31.491 -0.701 RESID 10 (P): HA 4.403 4.403 4.538 -0.135 RESID 10 (P): CA 62.734 62.734 62.648 0.086 RESID 10 (P): CB 31.888 31.888 32.695 -0.807 RESID 11 (K): N 124.307 124.307 122.349 1.958 RESID 11 (K): HA 4.515 4.515 4.714 -0.199 RESID 11 (K): C 173.272 173.272 174.751 -1.479 RESID 11 (K): CA 54.281 54.281 54.160 0.121 RESID 11 (K): CB 31.920 31.920 33.602 -1.682 RESID 11 (K): H 8.380 8.380 8.236 0.144 RESID 12 (P): HA 4.436 4.436 4.457 -0.021 RESID 12 (P): C 127.380 127.380 176.174 -48.794 RESID 12 (P): CA 62.793 62.793 62.500 0.293 RESID 12 (P): CB 32.082 32.082 32.438 -0.356 RESID 13 (K): N 118.851 118.851 119.077 -0.226 RESID 13 (K): HA 5.147 5.147 4.521 0.626 RESID 13 (K): C 173.408 173.408 175.796 -2.388 RESID 13 (K): CA 54.457 54.457 54.959 -0.502 RESID 13 (K): CB 34.841 34.841 35.197 -0.356 RESID 13 (K): H 8.064 8.064 8.323 -0.259 RESID 14 (C): N 127.385 127.385 118.406 8.979 RESID 14 (C): HA 5.228 5.228 4.858 0.370 RESID 14 (C): C 173.408 173.408 173.925 -0.517 RESID 14 (C): CA 56.592 56.592 56.657 -0.065 RESID 14 (C): CB 34.861 34.861 31.710 3.151 RESID 14 (C): H 9.943 9.943 8.219 1.724 RESID 15 (R): N 117.940 117.940 118.922 -0.982 RESID 15 (R): HA 4.346 4.346 4.738 -0.392 RESID 15 (R): C 175.808 175.808 175.860 -0.052 RESID 15 (R): CA 54.371 54.371 55.386 -1.015 RESID 15 (R): CB 30.731 30.731 30.814 -0.083 RESID 15 (R): H 8.835 8.835 8.651 0.184 RESID 16 (C): N 122.323 122.323 118.387 3.936 RESID 16 (C): HA 4.024 4.024 4.374 -0.350 RESID 16 (C): C 174.360 174.360 176.258 -1.898 RESID 16 (C): CA 60.239 60.239 60.764 -0.525 RESID 16 (C): CB 32.451 32.451 25.172 7.279 RESID 16 (C): H 7.433 7.433 8.431 -0.998 RESID 17 (G): N 108.065 108.065 116.339 -8.274 RESID 17 (G): C 174.518 174.518 174.612 -0.094 RESID 17 (G): CA 45.560 45.560 45.575 -0.015 RESID 17 (G): H 8.788 8.788 9.186 -0.398 RESID 18 (I): N 118.990 118.990 121.165 -2.175 RESID 18 (I): HA 3.977 3.977 4.194 -0.217 RESID 18 (I): C 173.820 173.820 176.330 -2.510 RESID 18 (I): CA 63.590 63.590 60.955 2.635 RESID 18 (I): CB 38.724 38.724 38.647 0.077 RESID 18 (I): H 7.557 7.557 8.121 -0.564 RESID 19 (S): N 116.128 116.128 115.304 0.824 RESID 19 (S): HA 4.510 4.510 4.225 0.285 RESID 19 (S): C 172.948 172.948 175.861 -2.913 RESID 19 (S): CA 58.200 58.200 60.316 -2.116 RESID 19 (S): CB 63.800 63.800 63.482 0.318 RESID 19 (S): H 8.418 8.418 7.906 0.512 RESID 20 (G): N 110.984 110.984 110.756 0.228 RESID 20 (G): C 172.948 172.948 174.186 -1.238 RESID 20 (G): CA 45.398 45.398 44.740 0.658 RESID 20 (G): H 8.243 8.243 8.406 -0.163 RESID 21 (S): N 114.951 114.951 121.944 -6.993 RESID 21 (S): HA 4.535 4.535 4.634 -0.099 RESID 21 (S): C 175.376 175.376 172.987 2.389 RESID 21 (S): CA 57.930 57.930 58.646 -0.716 RESID 21 (S): CB 64.080 64.080 62.219 1.861 RESID 21 (S): H 8.250 8.250 8.428 -0.178 RESID 22 (S): N 118.334 118.334 118.901 -0.567 RESID 22 (S): HA 4.449 4.449 4.668 -0.219 RESID 22 (S): C 174.863 174.863 173.406 1.457 RESID 22 (S): CA 57.767 57.767 57.583 0.184 RESID 22 (S): CB 63.598 63.598 66.761 -3.163 RESID 22 (S): H 8.427 8.427 7.864 0.563 RESID 23 (N): N 120.784 120.784 123.919 -3.135 RESID 23 (N): HA 4.810 4.810 4.774 0.036 RESID 23 (N): C 175.364 175.364 176.679 -1.315 RESID 23 (N): CA 53.174 53.174 53.525 -0.351 RESID 23 (N): CB 38.467 38.467 39.079 -0.612 RESID 23 (N): H 8.453 8.453 8.868 -0.415 RESID 24 (T): N 115.660 115.660 116.218 -0.558 RESID 24 (T): HA 4.346 4.346 4.064 0.282 RESID 24 (T): C 173.428 173.428 176.144 -2.716 RESID 24 (T): CA 62.126 62.126 66.611 -4.485 RESID 24 (T): CB 68.777 68.777 68.854 -0.077 RESID 24 (T): H 8.417 8.417 8.468 -0.051 RESID 25 (L): N 121.190 121.190 115.743 5.447 RESID 25 (L): HA 4.294 4.294 4.533 -0.239 RESID 25 (L): C 173.951 173.951 177.517 -3.566 RESID 25 (L): CA 56.248 56.248 57.376 -1.128 RESID 25 (L): CB 42.307 42.307 41.180 1.127 RESID 25 (L): H 8.218 8.218 7.677 0.541 RESID 26 (T): N 106.988 106.988 114.870 -7.882 RESID 26 (T): HA 4.230 4.230 4.450 -0.220 RESID 26 (T): C 171.429 171.429 174.517 -3.088 RESID 26 (T): CA 60.631 60.631 62.107 -1.476 RESID 26 (T): CB 68.296 68.296 67.252 1.044 RESID 26 (T): H 7.791 7.791 8.152 -0.361 RESID 27 (T): N 121.441 121.441 118.601 2.840 RESID 27 (T): HA 3.976 3.976 4.216 -0.240 RESID 27 (T): C 175.121 175.121 175.800 -0.679 RESID 27 (T): CA 68.900 68.900 65.901 2.999 RESID 27 (T): CB 65.100 65.100 68.843 -3.743 RESID 27 (T): H 7.370 7.370 7.677 -0.307 RESID 28 (C): N 121.174 121.174 116.554 4.620 RESID 28 (C): HA 4.010 4.010 4.540 -0.530 RESID 28 (C): C 174.930 174.930 175.534 -0.604 RESID 28 (C): CA 59.809 59.809 58.793 1.016 RESID 28 (C): CB 31.757 31.757 26.286 5.471 RESID 28 (C): H 9.321 9.321 8.503 0.818 RESID 29 (R): N 115.643 115.643 119.079 -3.436 RESID 29 (R): HA 3.223 3.223 3.793 -0.570 RESID 29 (R): C 177.619 177.619 174.186 3.433 RESID 29 (R): CA 52.830 52.830 56.125 -3.295 RESID 29 (R): CB 31.268 31.268 30.324 0.944 RESID 29 (R): H 7.880 7.880 8.338 -0.458 RESID 30 (N): N 113.854 113.854 114.851 -0.997 RESID 30 (N): HA 4.586 4.586 4.589 -0.003 RESID 30 (N): C 174.972 174.972 176.304 -1.332 RESID 30 (N): CA 51.476 51.476 51.773 -0.297 RESID 30 (N): CB 41.353 41.353 39.808 1.545 RESID 30 (N): H 6.816 6.816 7.218 -0.402 RESID 31 (S): N 113.788 113.788 114.132 -0.344 RESID 31 (S): HA 4.172 4.172 4.436 -0.264 RESID 31 (S): C 174.820 174.820 175.322 -0.502 RESID 31 (S): CA 61.080 61.080 60.650 0.430 RESID 31 (S): CB 63.425 63.425 62.935 0.490 RESID 31 (S): H 8.873 8.873 8.715 0.158 RESID 32 (R): N 119.696 119.696 119.322 0.374 RESID 32 (R): HA 4.207 4.207 4.429 -0.222 RESID 32 (R): C 175.482 175.482 176.016 -0.534 RESID 32 (R): CA 57.018 57.018 56.179 0.839 RESID 32 (R): CB 29.732 29.732 30.392 -0.660 RESID 32 (R): H 8.104 8.104 8.135 -0.031 RESID 33 (C): N 123.061 123.061 122.630 0.431 RESID 33 (C): HA 4.687 4.687 5.009 -0.322 RESID 33 (C): C 173.064 173.064 173.581 -0.517 RESID 33 (C): CA 55.700 55.700 55.597 0.103 RESID 33 (C): CB 31.954 31.954 28.252 3.702 RESID 33 (C): H 7.766 7.766 7.654 0.112 RESID 34 (P): HA 4.292 4.292 4.295 -0.003 RESID 34 (P): CA 64.266 64.266 65.387 -1.121 RESID 34 (P): CB 32.158 32.158 31.596 0.562 RESID 35 (C): N 129.050 129.050 116.115 12.935 RESID 35 (C): HA 3.630 3.630 4.212 -0.582 RESID 35 (C): C 171.254 171.254 176.814 -5.560 RESID 35 (C): CA 62.585 62.585 63.405 -0.820 RESID 35 (C): CB 29.247 29.247 25.889 3.358 RESID 35 (C): H 8.368 8.368 8.127 0.241 RESID 36 (Y): N 124.364 124.364 122.010 2.354 RESID 36 (Y): HA 4.060 4.060 4.101 -0.041 RESID 36 (Y): C 172.650 172.650 178.083 -5.433 RESID 36 (Y): CA 62.121 62.121 61.377 0.744 RESID 36 (Y): CB 37.921 37.921 38.323 -0.402 RESID 36 (Y): H 8.197 8.197 7.766 0.431 RESID 37 (K): N 117.214 117.214 118.994 -1.780 RESID 37 (K): HA 3.779 3.779 3.834 -0.055 RESID 37 (K): C 172.650 172.650 177.164 -4.514 RESID 37 (K): CA 58.396 58.396 58.593 -0.197 RESID 37 (K): CB 32.632 32.632 32.430 0.202 RESID 37 (K): H 8.441 8.441 8.458 -0.017 RESID 38 (S): N 109.671 109.671 113.376 -3.705 RESID 38 (S): HA 4.348 4.348 4.571 -0.223 RESID 38 (S): C 173.566 173.566 173.518 0.048 RESID 38 (S): CA 56.469 56.469 58.141 -1.671 RESID 38 (S): CB 63.461 63.461 63.623 -0.163 RESID 38 (S): H 7.180 7.180 7.456 -0.276 RESID 39 (Y): N 116.096 116.096 114.794 1.302 RESID 39 (Y): HA 3.087 3.087 3.235 -0.148 RESID 39 (Y): C 176.728 176.728 174.137 2.591 RESID 39 (Y): CA 58.616 58.616 59.406 -0.790 RESID 39 (Y): CB 34.550 34.550 34.810 -0.260 RESID 39 (Y): H 7.410 7.410 7.409 0.001 RESID 40 (N): N 116.549 116.549 117.518 -0.969 RESID 40 (N): HA 5.003 5.003 4.998 0.005 RESID 40 (N): C 176.083 176.083 174.320 1.763 RESID 40 (N): CA 52.144 52.144 52.301 -0.157 RESID 40 (N): CB 43.554 43.554 41.723 1.831 RESID 40 (N): H 8.257 8.257 8.037 0.220 RESID 41 (S): N 115.071 115.071 114.145 0.926 RESID 41 (S): HA 4.477 4.477 4.762 -0.285 RESID 41 (S): C 174.850 174.850 175.044 -0.194 RESID 41 (S): CA 57.625 57.625 57.784 -0.159 RESID 41 (S): CB 65.000 65.000 64.643 0.357 RESID 41 (S): H 8.720 8.720 8.339 0.381 RESID 42 (C): N 115.950 115.950 122.402 -6.452 RESID 42 (C): HA 5.680 5.680 4.683 0.997 RESID 42 (C): C 174.850 174.850 174.848 0.002 RESID 42 (C): CA 59.784 59.784 58.913 0.870 RESID 42 (C): CB 31.948 31.948 24.661 7.287 RESID 42 (C): H 8.696 8.696 9.068 -0.372 RESID 43 (A): N 124.417 124.417 127.492 -3.075 RESID 43 (A): HA 4.217 4.217 4.520 -0.303 RESID 43 (A): C 173.572 173.572 177.560 -3.988 RESID 43 (A): CA 54.329 54.329 51.683 2.646 RESID 43 (A): CB 17.835 17.835 18.669 -0.834 RESID 43 (A): H 8.002 8.002 7.924 0.078 RESID 44 (G): N 113.524 113.524 111.846 1.678 RESID 44 (G): C 170.263 170.263 174.067 -3.804 RESID 44 (G): CA 45.717 45.717 44.941 0.777 RESID 44 (G): H 8.932 8.932 8.746 0.186 RESID 45 (C): N 120.184 120.184 117.914 2.270 RESID 45 (C): HA 4.076 4.076 4.446 -0.370 RESID 45 (C): C 170.263 170.263 174.910 -4.647 RESID 45 (C): CA 61.886 61.886 58.013 3.873 RESID 45 (C): CB 33.622 33.622 28.943 4.679 RESID 45 (C): H 7.641 7.641 7.901 -0.260 RESID 46 (H): N 118.156 118.156 118.573 -0.417 RESID 46 (H): HA 5.050 5.050 4.778 0.272 RESID 46 (H): C 174.223 174.223 175.288 -1.065 RESID 46 (H): CA 54.489 54.489 55.779 -1.290 RESID 46 (H): CB 29.688 29.688 29.803 -0.115 RESID 46 (H): H 8.234 8.234 9.187 -0.953 RESID 47 (C): N 118.354 118.354 117.055 1.299 RESID 47 (C): HA 4.822 4.822 4.643 0.179 RESID 47 (C): C 176.296 176.296 174.936 1.360 RESID 47 (C): CA 55.596 55.596 57.210 -1.614 RESID 47 (C): CB 33.238 33.238 27.583 5.655 RESID 47 (C): H 7.403 7.403 7.918 -0.515 RESID 48 (V): N 118.968 118.968 124.394 -5.426 RESID 48 (V): HA 4.231 4.231 4.248 -0.017 RESID 48 (V): C 174.265 174.265 176.143 -1.878 RESID 48 (V): CA 61.231 61.231 61.464 -0.233 RESID 48 (V): CB 34.698 34.698 32.143 2.555 RESID 48 (V): H 8.205 8.205 8.894 -0.689 RESID 49 (G): N 115.726 115.726 115.412 0.314 RESID 49 (G): C 174.223 174.223 174.266 -0.043 RESID 49 (G): CA 46.113 46.113 45.050 1.063 RESID 49 (G): H 8.634 8.634 8.629 0.005 RESID 50 (C): N 119.917 119.917 119.996 -0.079 RESID 50 (C): HA 3.157 3.157 4.446 -1.289 RESID 50 (C): C 173.428 173.428 174.659 -1.231 RESID 50 (C): CA 63.346 63.346 58.281 5.065 RESID 50 (C): CB 33.126 33.126 27.124 6.002 RESID 50 (C): H 7.670 7.670 8.344 -0.674 RESID 51 (K): N 128.057 128.057 129.918 -1.861 RESID 51 (K): HA 4.598 4.598 4.420 0.178 RESID 51 (K): C 171.776 171.776 174.572 -2.796 RESID 51 (K): CA 54.036 54.036 54.867 -0.831 RESID 51 (K): CB 31.725 31.725 32.679 -0.954 RESID 51 (K): H 7.934 7.934 8.402 -0.468 RESID 52 (N): N 125.259 125.259 122.441 2.818 RESID 52 (N): HA 4.767 4.767 5.052 -0.285 RESID 52 (N): C 171.776 171.776 173.984 -2.208 RESID 52 (N): CA 52.250 52.250 49.930 2.320 RESID 52 (N): CB 39.520 39.520 40.003 -0.483 RESID 52 (N): H 9.076 9.076 8.302 0.774 RESID 53 (P): HA 4.463 4.463 4.371 0.092 RESID 53 (P): CA 63.131 63.131 64.055 -0.924 RESID 53 (P): CB 32.331 32.331 31.997 0.334 RESID 54 (H): N 121.186 121.186 119.084 2.102 RESID 54 (H): HA 4.514 4.514 4.649 -0.135 RESID 54 (H): C 172.204 172.204 174.008 -1.804 RESID 54 (H): CA 56.304 56.304 56.570 -0.266 RESID 54 (H): CB 27.908 27.908 28.027 -0.119 RESID 54 (H): H 8.236 8.236 8.934 -0.698 RESID 55 (K): N 123.556 123.556 122.468 1.088 RESID 55 (K): HA 4.461 4.461 4.510 -0.049 RESID 55 (K): C 175.066 175.066 175.590 -0.524 RESID 55 (K): CA 55.320 55.320 54.794 0.526 RESID 55 (K): CB 34.106 34.106 36.135 -2.029 RESID 55 (K): H 8.470 8.470 7.919 0.551 RESID 56 (E): N 121.100 121.100 121.991 -0.891 RESID 56 (E): HA 4.351 4.351 4.273 0.078 RESID 56 (E): C 173.210 173.210 176.027 -2.817 RESID 56 (E): CA 56.363 56.363 56.429 -0.066 RESID 56 (E): CB 30.623 30.623 29.183 1.440 RESID 56 (E): H 8.523 8.523 8.639 -0.116 RESID 57 (D): N 121.579 121.579 127.324 -5.745 RESID 57 (D): HA 4.669 4.669 4.649 0.020 RESID 57 (D): C 173.845 173.845 175.058 -1.213 RESID 57 (D): CA 54.291 54.291 54.526 -0.235 RESID 57 (D): CB 41.452 41.452 39.483 1.969 RESID 57 (D): H 8.396 8.396 8.680 -0.284 RESID 58 (Y): N 120.844 120.844 124.161 -3.317 RESID 58 (Y): HA 4.517 4.517 4.784 -0.267 RESID 58 (Y): C 173.968 173.968 173.876 0.092 RESID 58 (Y): CA 57.796 57.796 57.547 0.249 RESID 58 (Y): CB 38.958 38.958 39.811 -0.853 RESID 58 (Y): H 8.176 8.176 8.021 0.155 N HA C CA CB H RESID 10 (P): ----- -0.135 ----- 0.086 -0.807 ----- RESID 11 (K): 1.958 -0.199 -1.479 0.121 -1.682 0.144 RESID 12 (P): ----- -0.021 -48.794 0.293 -0.356 ----- RESID 13 (K): -0.226 0.626 -2.388 -0.502 -0.356 -0.259 RESID 14 (C): 8.979 0.370 -0.517 -0.065 3.151 1.724 RESID 15 (R): -0.982 -0.392 -0.052 -1.015 -0.083 0.184 RESID 16 (C): 3.936 -0.350 -1.898 -0.525 7.279 -0.998 RESID 17 (G): -8.274 ----- -0.094 -0.015 ----- -0.398 RESID 18 (I): -2.175 -0.217 -2.510 2.635 0.077 -0.564 RESID 19 (S): 0.824 0.285 -2.913 -2.116 0.318 0.512 RESID 20 (G): 0.228 ----- -1.238 0.658 ----- -0.163 RESID 21 (S): -6.993 -0.099 2.389 -0.716 1.861 -0.178 RESID 22 (S): -0.567 -0.219 1.457 0.184 -3.163 0.563 RESID 23 (N): -3.135 0.036 -1.315 -0.351 -0.612 -0.415 RESID 24 (T): -0.558 0.282 -2.716 -4.485 -0.077 -0.051 RESID 25 (L): 5.447 -0.239 -3.566 -1.128 1.127 0.541 RESID 26 (T): -7.882 -0.220 -3.088 -1.476 1.044 -0.361 RESID 27 (T): 2.840 -0.240 -0.679 2.999 -3.743 -0.307 RESID 28 (C): 4.620 -0.530 -0.604 1.016 5.471 0.818 RESID 29 (R): -3.436 -0.570 3.433 -3.295 0.944 -0.458 RESID 30 (N): -0.997 -0.003 -1.332 -0.297 1.545 -0.402 RESID 31 (S): -0.344 -0.264 -0.502 0.430 0.490 0.158 RESID 32 (R): 0.374 -0.222 -0.534 0.839 -0.660 -0.031 RESID 33 (C): 0.431 -0.322 -0.517 0.103 3.702 0.112 RESID 34 (P): ----- -0.003 ----- -1.121 0.562 ----- RESID 35 (C): 12.935 -0.582 -5.560 -0.820 3.358 0.241 RESID 36 (Y): 2.354 -0.041 -5.433 0.744 -0.402 0.431 RESID 37 (K): -1.780 -0.055 -4.514 -0.197 0.202 -0.017 RESID 38 (S): -3.705 -0.223 0.048 -1.671 -0.163 -0.276 RESID 39 (Y): 1.302 -0.148 2.591 -0.790 -0.260 0.001 RESID 40 (N): -0.969 0.005 1.763 -0.157 1.831 0.220 RESID 41 (S): 0.926 -0.285 -0.194 -0.159 0.357 0.381 RESID 42 (C): -6.452 0.997 0.002 0.870 7.287 -0.372 RESID 43 (A): -3.075 -0.303 -3.988 2.646 -0.834 0.078 RESID 44 (G): 1.678 ----- -3.804 0.777 ----- 0.186 RESID 45 (C): 2.270 -0.370 -4.647 3.873 4.679 -0.260 RESID 46 (H): -0.417 0.272 -1.065 -1.290 -0.115 -0.953 RESID 47 (C): 1.299 0.179 1.360 -1.614 5.655 -0.515 RESID 48 (V): -5.426 -0.017 -1.878 -0.233 2.555 -0.689 RESID 49 (G): 0.314 ----- -0.043 1.063 ----- 0.005 RESID 50 (C): -0.079 -1.289 -1.231 5.065 6.002 -0.674 RESID 51 (K): -1.861 0.178 -2.796 -0.831 -0.954 -0.468 RESID 52 (N): 2.818 -0.285 -2.208 2.320 -0.483 0.774 RESID 53 (P): ----- 0.092 ----- -0.924 0.334 ----- RESID 54 (H): 2.102 -0.135 -1.804 -0.266 -0.119 -0.698 RESID 55 (K): 1.088 -0.049 -0.524 0.526 -2.029 0.551 RESID 56 (E): -0.891 0.078 -2.817 -0.066 1.440 -0.116 RESID 57 (D): -5.745 0.020 -1.213 -0.235 1.969 -0.284 RESID 58 (Y): -3.317 -0.267 0.092 0.249 -0.853 0.155 DATA CS_STAT_INFO N RMS: 3.984 ppm Count: 45 Average Difference: 0.235 +/- 4.022 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 54 Average Difference: 0.054 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 7.575 ppm Count: 46 Average Difference: 2.333 +/- 7.287 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 50 Average Difference: -0.020 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 2.649 ppm Count: 46 Average Difference: -0.974 +/- 2.491 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 45 Average Difference: 0.047 +/- 0.511 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.851 -0.068 RESID 9 (P): CA 61.807 61.807 62.016 -0.208 RESID 9 (P): CB 30.791 30.791 31.517 -0.726 RESID 10 (P): HA 4.403 4.403 4.479 -0.076 RESID 10 (P): CA 62.734 62.734 62.702 0.033 RESID 10 (P): CB 31.888 31.888 32.398 -0.510 RESID 11 (K): N 124.307 124.307 125.012 -0.705 RESID 11 (K): HA 4.515 4.515 4.357 0.158 RESID 11 (K): C 173.272 173.272 175.409 -2.137 RESID 11 (K): CA 54.281 54.281 55.199 -0.918 RESID 11 (K): CB 31.920 31.920 31.850 0.070 RESID 11 (K): H 8.380 8.380 8.334 0.046 RESID 12 (P): HA 4.436 4.436 4.332 0.104 RESID 12 (P): C 127.380 127.380 175.634 -48.254 RESID 12 (P): CA 62.793 62.793 63.050 -0.257 RESID 12 (P): CB 32.082 32.082 32.124 -0.042 RESID 13 (K): N 118.851 118.851 118.829 0.022 RESID 13 (K): HA 5.147 5.147 4.579 0.568 RESID 13 (K): C 173.408 173.408 175.647 -2.239 RESID 13 (K): CA 54.457 54.457 54.921 -0.464 RESID 13 (K): CB 34.841 34.841 33.554 1.287 RESID 13 (K): H 8.064 8.064 8.276 -0.212 RESID 14 (C): N 127.385 127.385 121.313 6.072 RESID 14 (C): HA 5.228 5.228 4.989 0.239 RESID 14 (C): C 173.408 173.408 174.781 -1.373 RESID 14 (C): CA 56.592 56.592 56.476 0.116 RESID 14 (C): CB 34.861 34.861 30.759 4.102 RESID 14 (C): H 9.943 9.943 8.603 1.340 RESID 15 (R): N 117.940 117.940 118.940 -1.000 RESID 15 (R): HA 4.346 4.346 4.761 -0.415 RESID 15 (R): C 175.808 175.808 176.228 -0.420 RESID 15 (R): CA 54.371 54.371 55.246 -0.875 RESID 15 (R): CB 30.731 30.731 29.181 1.550 RESID 15 (R): H 8.835 8.835 8.728 0.107 RESID 16 (C): N 122.323 122.323 118.128 4.195 RESID 16 (C): HA 4.024 4.024 4.944 -0.920 RESID 16 (C): C 174.360 174.360 176.379 -2.019 RESID 16 (C): CA 60.239 60.239 60.666 -0.427 RESID 16 (C): CB 32.451 32.451 25.917 6.534 RESID 16 (C): H 7.433 7.433 8.303 -0.870 RESID 17 (G): N 108.065 108.065 115.936 -7.871 RESID 17 (G): C 174.518 174.518 174.740 -0.222 RESID 17 (G): CA 45.560 45.560 45.568 -0.008 RESID 17 (G): H 8.788 8.788 9.328 -0.540 RESID 18 (I): N 118.990 118.990 121.055 -2.065 RESID 18 (I): HA 3.977 3.977 4.059 -0.082 RESID 18 (I): C 173.820 173.820 176.044 -2.224 RESID 18 (I): CA 63.590 63.590 63.314 0.276 RESID 18 (I): CB 38.724 38.724 38.879 -0.155 RESID 18 (I): H 7.557 7.557 7.969 -0.412 RESID 19 (S): N 116.128 116.128 112.999 3.129 RESID 19 (S): HA 4.510 4.510 4.711 -0.201 RESID 19 (S): C 172.948 172.948 172.887 0.061 RESID 19 (S): CA 58.200 58.200 57.804 0.396 RESID 19 (S): CB 63.800 63.800 66.405 -2.605 RESID 19 (S): H 8.418 8.418 7.675 0.743 RESID 20 (G): N 110.984 110.984 110.374 0.610 RESID 20 (G): C 172.948 172.948 172.628 0.320 RESID 20 (G): CA 45.398 45.398 45.062 0.336 RESID 20 (G): H 8.243 8.243 8.201 0.042 RESID 21 (S): N 114.951 114.951 114.705 0.246 RESID 21 (S): HA 4.535 4.535 4.677 -0.142 RESID 21 (S): C 175.376 175.376 175.132 0.244 RESID 21 (S): CA 57.930 57.930 57.415 0.515 RESID 21 (S): CB 64.080 64.080 64.237 -0.157 RESID 21 (S): H 8.250 8.250 8.417 -0.167 RESID 22 (S): N 118.334 118.334 114.583 3.751 RESID 22 (S): HA 4.449 4.449 4.071 0.378 RESID 22 (S): C 174.863 174.863 174.306 0.557 RESID 22 (S): CA 57.767 57.767 59.428 -1.661 RESID 22 (S): CB 63.598 63.598 61.450 2.147 RESID 22 (S): H 8.427 8.427 8.802 -0.375 RESID 23 (N): N 120.784 120.784 118.322 2.462 RESID 23 (N): HA 4.810 4.810 4.429 0.381 RESID 23 (N): C 175.364 175.364 177.179 -1.815 RESID 23 (N): CA 53.174 53.174 55.310 -2.136 RESID 23 (N): CB 38.467 38.467 38.590 -0.123 RESID 23 (N): H 8.453 8.453 8.454 -0.001 RESID 24 (T): N 115.660 115.660 114.588 1.072 RESID 24 (T): HA 4.346 4.346 4.132 0.214 RESID 24 (T): C 173.428 173.428 175.674 -2.246 RESID 24 (T): CA 62.126 62.126 64.925 -2.800 RESID 24 (T): CB 68.777 68.777 68.857 -0.080 RESID 24 (T): H 8.417 8.417 8.221 0.196 RESID 25 (L): N 121.190 121.190 119.616 1.574 RESID 25 (L): HA 4.294 4.294 4.505 -0.211 RESID 25 (L): C 173.951 173.951 178.141 -4.190 RESID 25 (L): CA 56.248 56.248 55.901 0.347 RESID 25 (L): CB 42.307 42.307 43.121 -0.814 RESID 25 (L): H 8.218 8.218 7.797 0.421 RESID 26 (T): N 106.988 106.988 110.326 -3.338 RESID 26 (T): HA 4.230 4.230 4.507 -0.277 RESID 26 (T): C 171.429 171.429 174.493 -3.064 RESID 26 (T): CA 60.631 60.631 60.003 0.628 RESID 26 (T): CB 68.296 68.296 67.832 0.464 RESID 26 (T): H 7.791 7.791 7.842 -0.051 RESID 27 (T): N 121.441 121.441 119.518 1.923 RESID 27 (T): HA 3.976 3.976 4.117 -0.141 RESID 27 (T): C 175.121 175.121 175.718 -0.597 RESID 27 (T): CA 68.900 68.900 66.142 2.758 RESID 27 (T): CB 65.100 65.100 68.629 -3.529 RESID 27 (T): H 7.370 7.370 7.705 -0.335 RESID 28 (C): N 121.174 121.174 116.683 4.491 RESID 28 (C): HA 4.010 4.010 4.579 -0.569 RESID 28 (C): C 174.930 174.930 175.638 -0.708 RESID 28 (C): CA 59.809 59.809 59.031 0.778 RESID 28 (C): CB 31.757 31.757 26.216 5.541 RESID 28 (C): H 9.321 9.321 8.526 0.795 RESID 29 (R): N 115.643 115.643 118.639 -2.996 RESID 29 (R): HA 3.223 3.223 3.812 -0.589 RESID 29 (R): C 177.619 177.619 174.826 2.793 RESID 29 (R): CA 52.830 52.830 56.350 -3.520 RESID 29 (R): CB 31.268 31.268 30.458 0.810 RESID 29 (R): H 7.880 7.880 8.118 -0.238 RESID 30 (N): N 113.854 113.854 115.952 -2.098 RESID 30 (N): HA 4.586 4.586 4.591 -0.005 RESID 30 (N): C 174.972 174.972 175.883 -0.911 RESID 30 (N): CA 51.476 51.476 51.464 0.012 RESID 30 (N): CB 41.353 41.353 39.776 1.577 RESID 30 (N): H 6.816 6.816 7.411 -0.595 RESID 31 (S): N 113.788 113.788 115.173 -1.385 RESID 31 (S): HA 4.172 4.172 4.495 -0.323 RESID 31 (S): C 174.820 174.820 174.918 -0.098 RESID 31 (S): CA 61.080 61.080 61.065 0.015 RESID 31 (S): CB 63.425 63.425 62.645 0.780 RESID 31 (S): H 8.873 8.873 8.910 -0.037 RESID 32 (R): N 119.696 119.696 118.077 1.619 RESID 32 (R): HA 4.207 4.207 4.566 -0.359 RESID 32 (R): C 175.482 175.482 175.844 -0.362 RESID 32 (R): CA 57.018 57.018 54.724 2.294 RESID 32 (R): CB 29.732 29.732 30.404 -0.672 RESID 32 (R): H 8.104 8.104 8.108 -0.004 RESID 33 (C): N 123.061 123.061 123.550 -0.489 RESID 33 (C): HA 4.687 4.687 5.019 -0.332 RESID 33 (C): C 173.064 173.064 174.151 -1.087 RESID 33 (C): CA 55.700 55.700 56.390 -0.690 RESID 33 (C): CB 31.954 31.954 28.262 3.692 RESID 33 (C): H 7.766 7.766 7.976 -0.210 RESID 34 (P): HA 4.292 4.292 4.237 0.055 RESID 34 (P): CA 64.266 64.266 65.282 -1.016 RESID 34 (P): CB 32.158 32.158 31.709 0.449 RESID 35 (C): N 129.050 129.050 115.996 13.054 RESID 35 (C): HA 3.630 3.630 4.222 -0.592 RESID 35 (C): C 171.254 171.254 176.652 -5.398 RESID 35 (C): CA 62.585 62.585 63.171 -0.586 RESID 35 (C): CB 29.247 29.247 25.829 3.417 RESID 35 (C): H 8.368 8.368 8.142 0.226 RESID 36 (Y): N 124.364 124.364 121.854 2.510 RESID 36 (Y): HA 4.060 4.060 4.114 -0.054 RESID 36 (Y): C 172.650 172.650 178.027 -5.377 RESID 36 (Y): CA 62.121 62.121 61.273 0.848 RESID 36 (Y): CB 37.921 37.921 38.164 -0.243 RESID 36 (Y): H 8.197 8.197 7.952 0.245 RESID 37 (K): N 117.214 117.214 118.930 -1.716 RESID 37 (K): HA 3.779 3.779 3.843 -0.064 RESID 37 (K): C 172.650 172.650 178.171 -5.521 RESID 37 (K): CA 58.396 58.396 58.106 0.290 RESID 37 (K): CB 32.632 32.632 31.873 0.759 RESID 37 (K): H 8.441 8.441 8.098 0.343 RESID 38 (S): N 109.671 109.671 112.957 -3.286 RESID 38 (S): HA 4.348 4.348 4.464 -0.116 RESID 38 (S): C 173.566 173.566 174.131 -0.565 RESID 38 (S): CA 56.469 56.469 58.105 -1.636 RESID 38 (S): CB 63.461 63.461 63.503 -0.042 RESID 38 (S): H 7.180 7.180 7.560 -0.380 RESID 39 (Y): N 116.096 116.096 114.533 1.563 RESID 39 (Y): HA 3.087 3.087 3.109 -0.022 RESID 39 (Y): C 176.728 176.728 173.872 2.856 RESID 39 (Y): CA 58.616 58.616 59.397 -0.781 RESID 39 (Y): CB 34.550 34.550 35.155 -0.605 RESID 39 (Y): H 7.410 7.410 7.413 -0.003 RESID 40 (N): N 116.549 116.549 117.014 -0.465 RESID 40 (N): HA 5.003 5.003 4.952 0.051 RESID 40 (N): C 176.083 176.083 174.267 1.816 RESID 40 (N): CA 52.144 52.144 52.641 -0.497 RESID 40 (N): CB 43.554 43.554 41.563 1.991 RESID 40 (N): H 8.257 8.257 7.853 0.404 RESID 41 (S): N 115.071 115.071 114.950 0.121 RESID 41 (S): HA 4.477 4.477 4.765 -0.288 RESID 41 (S): C 174.850 174.850 175.226 -0.376 RESID 41 (S): CA 57.625 57.625 57.647 -0.022 RESID 41 (S): CB 65.000 65.000 64.711 0.289 RESID 41 (S): H 8.720 8.720 8.655 0.065 RESID 42 (C): N 115.950 115.950 120.401 -4.451 RESID 42 (C): HA 5.680 5.680 4.821 0.859 RESID 42 (C): C 174.850 174.850 174.829 0.021 RESID 42 (C): CA 59.784 59.784 58.735 1.049 RESID 42 (C): CB 31.948 31.948 25.472 6.476 RESID 42 (C): H 8.696 8.696 9.278 -0.582 RESID 43 (A): N 124.417 124.417 122.929 1.488 RESID 43 (A): HA 4.217 4.217 4.142 0.075 RESID 43 (A): C 173.572 173.572 177.532 -3.960 RESID 43 (A): CA 54.329 54.329 52.983 1.346 RESID 43 (A): CB 17.835 17.835 18.384 -0.549 RESID 43 (A): H 8.002 8.002 8.192 -0.190 RESID 44 (G): N 113.524 113.524 111.948 1.576 RESID 44 (G): C 170.263 170.263 174.499 -4.236 RESID 44 (G): CA 45.717 45.717 44.495 1.222 RESID 44 (G): H 8.932 8.932 8.532 0.400 RESID 45 (C): N 120.184 120.184 118.557 1.627 RESID 45 (C): HA 4.076 4.076 4.558 -0.482 RESID 45 (C): C 170.263 170.263 174.310 -4.047 RESID 45 (C): CA 61.886 61.886 58.294 3.592 RESID 45 (C): CB 33.622 33.622 29.173 4.449 RESID 45 (C): H 7.641 7.641 7.949 -0.308 RESID 46 (H): N 118.156 118.156 121.129 -2.973 RESID 46 (H): HA 5.050 5.050 4.769 0.281 RESID 46 (H): C 174.223 174.223 175.009 -0.786 RESID 46 (H): CA 54.489 54.489 55.766 -1.277 RESID 46 (H): CB 29.688 29.688 29.872 -0.184 RESID 46 (H): H 8.234 8.234 8.635 -0.401 RESID 47 (C): N 118.354 118.354 117.579 0.775 RESID 47 (C): HA 4.822 4.822 4.862 -0.040 RESID 47 (C): C 176.296 176.296 174.776 1.520 RESID 47 (C): CA 55.596 55.596 56.689 -1.093 RESID 47 (C): CB 33.238 33.238 27.565 5.673 RESID 47 (C): H 7.403 7.403 7.907 -0.504 RESID 48 (V): N 118.968 118.968 123.962 -4.994 RESID 48 (V): HA 4.231 4.231 4.244 -0.013 RESID 48 (V): C 174.265 174.265 176.095 -1.830 RESID 48 (V): CA 61.231 61.231 61.431 -0.200 RESID 48 (V): CB 34.698 34.698 33.083 1.615 RESID 48 (V): H 8.205 8.205 8.903 -0.698 RESID 49 (G): N 115.726 115.726 114.610 1.116 RESID 49 (G): C 174.223 174.223 174.273 -0.050 RESID 49 (G): CA 46.113 46.113 45.138 0.975 RESID 49 (G): H 8.634 8.634 8.543 0.091 RESID 50 (C): N 119.917 119.917 120.104 -0.187 RESID 50 (C): HA 3.157 3.157 4.309 -1.152 RESID 50 (C): C 173.428 173.428 175.053 -1.625 RESID 50 (C): CA 63.346 63.346 58.565 4.782 RESID 50 (C): CB 33.126 33.126 26.065 7.061 RESID 50 (C): H 7.670 7.670 8.297 -0.627 RESID 51 (K): N 128.057 128.057 130.713 -2.656 RESID 51 (K): HA 4.598 4.598 4.358 0.240 RESID 51 (K): C 171.776 171.776 175.049 -3.273 RESID 51 (K): CA 54.036 54.036 54.510 -0.473 RESID 51 (K): CB 31.725 31.725 31.627 0.098 RESID 51 (K): H 7.934 7.934 8.243 -0.309 RESID 52 (N): N 125.259 125.259 122.835 2.424 RESID 52 (N): HA 4.767 4.767 5.097 -0.330 RESID 52 (N): C 171.776 171.776 174.094 -2.318 RESID 52 (N): CA 52.250 52.250 50.135 2.115 RESID 52 (N): CB 39.520 39.520 39.943 -0.423 RESID 52 (N): H 9.076 9.076 8.044 1.032 RESID 53 (P): HA 4.463 4.463 4.385 0.078 RESID 53 (P): CA 63.131 63.131 63.878 -0.747 RESID 53 (P): CB 32.331 32.331 32.085 0.246 RESID 54 (H): N 121.186 121.186 119.887 1.299 RESID 54 (H): HA 4.514 4.514 4.760 -0.246 RESID 54 (H): C 172.204 172.204 174.379 -2.175 RESID 54 (H): CA 56.304 56.304 56.454 -0.150 RESID 54 (H): CB 27.908 27.908 28.502 -0.594 RESID 54 (H): H 8.236 8.236 8.655 -0.419 RESID 55 (K): N 123.556 123.556 125.475 -1.919 RESID 55 (K): HA 4.461 4.461 4.520 -0.059 RESID 55 (K): C 175.066 175.066 175.164 -0.098 RESID 55 (K): CA 55.320 55.320 54.860 0.460 RESID 55 (K): CB 34.106 34.106 33.273 0.833 RESID 55 (K): H 8.470 8.470 7.843 0.627 RESID 56 (E): N 121.100 121.100 121.832 -0.732 RESID 56 (E): HA 4.351 4.351 4.350 0.001 RESID 56 (E): C 173.210 173.210 176.396 -3.186 RESID 56 (E): CA 56.363 56.363 56.739 -0.376 RESID 56 (E): CB 30.623 30.623 30.659 -0.036 RESID 56 (E): H 8.523 8.523 8.490 0.033 RESID 57 (D): N 121.579 121.579 126.075 -4.496 RESID 57 (D): HA 4.669 4.669 4.657 0.012 RESID 57 (D): C 173.845 173.845 175.241 -1.396 RESID 57 (D): CA 54.291 54.291 53.397 0.894 RESID 57 (D): CB 41.452 41.452 40.232 1.220 RESID 57 (D): H 8.396 8.396 8.694 -0.298 RESID 58 (Y): N 120.844 120.844 120.609 0.235 RESID 58 (Y): HA 4.517 4.517 5.006 -0.489 RESID 58 (Y): C 173.968 173.968 174.863 -0.895 RESID 58 (Y): CA 57.796 57.796 56.461 1.335 RESID 58 (Y): CB 38.958 38.958 39.479 -0.521 RESID 58 (Y): H 8.176 8.176 7.895 0.281 N HA C CA CB H RESID 10 (P): ----- -0.076 ----- 0.033 -0.510 ----- RESID 11 (K): -0.705 0.158 -2.137 -0.918 0.070 0.046 RESID 12 (P): ----- 0.104 -48.254 -0.257 -0.042 ----- RESID 13 (K): 0.022 0.568 -2.239 -0.464 1.287 -0.212 RESID 14 (C): 6.072 0.239 -1.373 0.116 4.102 1.340 RESID 15 (R): -1.000 -0.415 -0.420 -0.875 1.550 0.107 RESID 16 (C): 4.195 -0.920 -2.019 -0.427 6.534 -0.870 RESID 17 (G): -7.871 ----- -0.222 -0.008 ----- -0.540 RESID 18 (I): -2.065 -0.082 -2.224 0.276 -0.155 -0.412 RESID 19 (S): 3.129 -0.201 0.061 0.396 -2.605 0.743 RESID 20 (G): 0.610 ----- 0.320 0.336 ----- 0.042 RESID 21 (S): 0.246 -0.142 0.244 0.515 -0.157 -0.167 RESID 22 (S): 3.751 0.378 0.557 -1.661 2.147 -0.375 RESID 23 (N): 2.462 0.381 -1.815 -2.136 -0.123 -0.001 RESID 24 (T): 1.072 0.214 -2.246 -2.800 -0.080 0.196 RESID 25 (L): 1.574 -0.211 -4.190 0.347 -0.814 0.421 RESID 26 (T): -3.338 -0.277 -3.064 0.628 0.464 -0.051 RESID 27 (T): 1.923 -0.141 -0.597 2.758 -3.529 -0.335 RESID 28 (C): 4.491 -0.569 -0.708 0.778 5.541 0.795 RESID 29 (R): -2.996 -0.589 2.793 -3.520 0.810 -0.238 RESID 30 (N): -2.098 -0.005 -0.911 0.012 1.577 -0.595 RESID 31 (S): -1.385 -0.323 -0.098 0.015 0.780 -0.037 RESID 32 (R): 1.619 -0.359 -0.362 2.294 -0.672 -0.004 RESID 33 (C): -0.489 -0.332 -1.087 -0.690 3.692 -0.210 RESID 34 (P): ----- 0.055 ----- -1.016 0.449 ----- RESID 35 (C): 13.054 -0.592 -5.398 -0.586 3.417 0.226 RESID 36 (Y): 2.510 -0.054 -5.377 0.848 -0.243 0.245 RESID 37 (K): -1.716 -0.064 -5.521 0.290 0.759 0.343 RESID 38 (S): -3.286 -0.116 -0.565 -1.636 -0.042 -0.380 RESID 39 (Y): 1.563 -0.022 2.856 -0.781 -0.605 -0.003 RESID 40 (N): -0.465 0.051 1.816 -0.497 1.991 0.404 RESID 41 (S): 0.121 -0.288 -0.376 -0.022 0.289 0.065 RESID 42 (C): -4.451 0.859 0.021 1.049 6.476 -0.582 RESID 43 (A): 1.488 0.075 -3.960 1.346 -0.549 -0.190 RESID 44 (G): 1.576 ----- -4.236 1.222 ----- 0.400 RESID 45 (C): 1.627 -0.482 -4.047 3.592 4.449 -0.308 RESID 46 (H): -2.973 0.281 -0.786 -1.277 -0.184 -0.401 RESID 47 (C): 0.775 -0.040 1.520 -1.093 5.673 -0.504 RESID 48 (V): -4.994 -0.013 -1.830 -0.200 1.615 -0.698 RESID 49 (G): 1.116 ----- -0.050 0.975 ----- 0.091 RESID 50 (C): -0.187 -1.152 -1.625 4.782 7.061 -0.627 RESID 51 (K): -2.656 0.240 -3.273 -0.473 0.098 -0.309 RESID 52 (N): 2.424 -0.330 -2.318 2.115 -0.423 1.032 RESID 53 (P): ----- 0.078 ----- -0.747 0.246 ----- RESID 54 (H): 1.299 -0.246 -2.175 -0.150 -0.594 -0.419 RESID 55 (K): -1.919 -0.059 -0.098 0.460 0.833 0.627 RESID 56 (E): -0.732 0.001 -3.186 -0.376 -0.036 0.033 RESID 57 (D): -4.496 0.012 -1.396 0.894 1.220 -0.298 RESID 58 (Y): 0.235 -0.489 -0.895 1.335 -0.521 0.281 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 45 Average Difference: -0.203 +/- 3.379 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 54 Average Difference: 0.062 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 7.502 ppm Count: 46 Average Difference: 2.411 +/- 7.183 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 50 Average Difference: -0.092 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 2.572 ppm Count: 46 Average Difference: -1.098 +/- 2.352 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 45 Average Difference: 0.030 +/- 0.466 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.782 0.001 RESID 9 (P): CA 61.807 61.807 62.139 -0.332 RESID 9 (P): CB 30.791 30.791 31.598 -0.807 RESID 10 (P): HA 4.403 4.403 4.609 -0.205 RESID 10 (P): CA 62.734 62.734 62.337 0.397 RESID 10 (P): CB 31.888 31.888 32.914 -1.026 RESID 11 (K): N 124.307 124.307 121.024 3.283 RESID 11 (K): HA 4.515 4.515 4.506 0.009 RESID 11 (K): C 173.272 173.272 175.097 -1.825 RESID 11 (K): CA 54.281 54.281 54.089 0.192 RESID 11 (K): CB 31.920 31.920 31.670 0.250 RESID 11 (K): H 8.380 8.380 8.267 0.113 RESID 12 (P): HA 4.436 4.436 4.292 0.144 RESID 12 (P): C 127.380 127.380 175.701 -48.321 RESID 12 (P): CA 62.793 62.793 63.207 -0.414 RESID 12 (P): CB 32.082 32.082 32.120 -0.038 RESID 13 (K): N 118.851 118.851 119.533 -0.682 RESID 13 (K): HA 5.147 5.147 4.654 0.493 RESID 13 (K): C 173.408 173.408 175.288 -1.880 RESID 13 (K): CA 54.457 54.457 54.447 0.010 RESID 13 (K): CB 34.841 34.841 35.313 -0.472 RESID 13 (K): H 8.064 8.064 8.152 -0.088 RESID 14 (C): N 127.385 127.385 116.787 10.598 RESID 14 (C): HA 5.228 5.228 5.117 0.111 RESID 14 (C): C 173.408 173.408 173.419 -0.011 RESID 14 (C): CA 56.592 56.592 56.627 -0.035 RESID 14 (C): CB 34.861 34.861 31.335 3.526 RESID 14 (C): H 9.943 9.943 8.572 1.371 RESID 15 (R): N 117.940 117.940 117.798 0.142 RESID 15 (R): HA 4.346 4.346 4.618 -0.272 RESID 15 (R): C 175.808 175.808 175.720 0.088 RESID 15 (R): CA 54.371 54.371 55.250 -0.879 RESID 15 (R): CB 30.731 30.731 29.390 1.341 RESID 15 (R): H 8.835 8.835 8.488 0.347 RESID 16 (C): N 122.323 122.323 118.623 3.700 RESID 16 (C): HA 4.024 4.024 4.478 -0.454 RESID 16 (C): C 174.360 174.360 176.519 -2.159 RESID 16 (C): CA 60.239 60.239 61.013 -0.774 RESID 16 (C): CB 32.451 32.451 26.451 6.000 RESID 16 (C): H 7.433 7.433 8.515 -1.082 RESID 17 (G): N 108.065 108.065 113.427 -5.362 RESID 17 (G): C 174.518 174.518 175.360 -0.842 RESID 17 (G): CA 45.560 45.560 46.165 -0.605 RESID 17 (G): H 8.788 8.788 9.358 -0.570 RESID 18 (I): N 118.990 118.990 121.397 -2.407 RESID 18 (I): HA 3.977 3.977 4.052 -0.075 RESID 18 (I): C 173.820 173.820 176.303 -2.483 RESID 18 (I): CA 63.590 63.590 63.534 0.056 RESID 18 (I): CB 38.724 38.724 38.429 0.295 RESID 18 (I): H 7.557 7.557 7.385 0.172 RESID 19 (S): N 116.128 116.128 114.510 1.618 RESID 19 (S): HA 4.510 4.510 4.642 -0.132 RESID 19 (S): C 172.948 172.948 175.171 -2.223 RESID 19 (S): CA 58.200 58.200 57.631 0.569 RESID 19 (S): CB 63.800 63.800 62.817 0.983 RESID 19 (S): H 8.418 8.418 8.322 0.096 RESID 20 (G): N 110.984 110.984 114.265 -3.281 RESID 20 (G): C 172.948 172.948 174.169 -1.221 RESID 20 (G): CA 45.398 45.398 45.601 -0.203 RESID 20 (G): H 8.243 8.243 8.769 -0.526 RESID 21 (S): N 114.951 114.951 114.746 0.205 RESID 21 (S): HA 4.535 4.535 4.169 0.366 RESID 21 (S): C 175.376 175.376 175.177 0.199 RESID 21 (S): CA 57.930 57.930 59.178 -1.248 RESID 21 (S): CB 64.080 64.080 62.881 1.199 RESID 21 (S): H 8.250 8.250 8.408 -0.158 RESID 22 (S): N 118.334 118.334 117.688 0.646 RESID 22 (S): HA 4.449 4.449 4.341 0.108 RESID 22 (S): C 174.863 174.863 173.718 1.145 RESID 22 (S): CA 57.767 57.767 60.599 -2.832 RESID 22 (S): CB 63.598 63.598 63.777 -0.179 RESID 22 (S): H 8.427 8.427 8.694 -0.267 RESID 23 (N): N 120.784 120.784 115.937 4.847 RESID 23 (N): HA 4.810 4.810 4.853 -0.043 RESID 23 (N): C 175.364 175.364 173.957 1.407 RESID 23 (N): CA 53.174 53.174 53.123 0.051 RESID 23 (N): CB 38.467 38.467 40.927 -2.460 RESID 23 (N): H 8.453 8.453 7.732 0.721 RESID 24 (T): N 115.660 115.660 117.652 -1.992 RESID 24 (T): HA 4.346 4.346 4.185 0.161 RESID 24 (T): C 173.428 173.428 175.437 -2.009 RESID 24 (T): CA 62.126 62.126 65.585 -3.459 RESID 24 (T): CB 68.777 68.777 69.090 -0.313 RESID 24 (T): H 8.417 8.417 8.599 -0.182 RESID 25 (L): N 121.190 121.190 119.817 1.373 RESID 25 (L): HA 4.294 4.294 4.340 -0.046 RESID 25 (L): C 173.951 173.951 177.466 -3.515 RESID 25 (L): CA 56.248 56.248 57.524 -1.276 RESID 25 (L): CB 42.307 42.307 42.155 0.152 RESID 25 (L): H 8.218 8.218 8.666 -0.448 RESID 26 (T): N 106.988 106.988 114.675 -7.687 RESID 26 (T): HA 4.230 4.230 4.630 -0.400 RESID 26 (T): C 171.429 171.429 174.628 -3.199 RESID 26 (T): CA 60.631 60.631 61.609 -0.978 RESID 26 (T): CB 68.296 68.296 68.464 -0.168 RESID 26 (T): H 7.791 7.791 7.919 -0.128 RESID 27 (T): N 121.441 121.441 116.313 5.128 RESID 27 (T): HA 3.976 3.976 4.193 -0.217 RESID 27 (T): C 175.121 175.121 176.160 -1.039 RESID 27 (T): CA 68.900 68.900 65.471 3.429 RESID 27 (T): CB 65.100 65.100 68.465 -3.365 RESID 27 (T): H 7.370 7.370 8.140 -0.770 RESID 28 (C): N 121.174 121.174 117.041 4.133 RESID 28 (C): HA 4.010 4.010 4.624 -0.614 RESID 28 (C): C 174.930 174.930 176.030 -1.100 RESID 28 (C): CA 59.809 59.809 59.166 0.643 RESID 28 (C): CB 31.757 31.757 26.048 5.709 RESID 28 (C): H 9.321 9.321 8.536 0.785 RESID 29 (R): N 115.643 115.643 119.111 -3.468 RESID 29 (R): HA 3.223 3.223 4.222 -0.999 RESID 29 (R): C 177.619 177.619 174.905 2.714 RESID 29 (R): CA 52.830 52.830 56.636 -3.806 RESID 29 (R): CB 31.268 31.268 30.800 0.468 RESID 29 (R): H 7.880 7.880 7.713 0.167 RESID 30 (N): N 113.854 113.854 116.115 -2.261 RESID 30 (N): HA 4.586 4.586 4.454 0.132 RESID 30 (N): C 174.972 174.972 176.255 -1.283 RESID 30 (N): CA 51.476 51.476 51.646 -0.170 RESID 30 (N): CB 41.353 41.353 40.223 1.130 RESID 30 (N): H 6.816 6.816 7.349 -0.533 RESID 31 (S): N 113.788 113.788 115.338 -1.550 RESID 31 (S): HA 4.172 4.172 4.400 -0.228 RESID 31 (S): C 174.820 174.820 175.002 -0.182 RESID 31 (S): CA 61.080 61.080 60.961 0.119 RESID 31 (S): CB 63.425 63.425 62.673 0.752 RESID 31 (S): H 8.873 8.873 8.702 0.171 RESID 32 (R): N 119.696 119.696 118.509 1.187 RESID 32 (R): HA 4.207 4.207 4.394 -0.187 RESID 32 (R): C 175.482 175.482 176.329 -0.847 RESID 32 (R): CA 57.018 57.018 56.148 0.870 RESID 32 (R): CB 29.732 29.732 30.709 -0.977 RESID 32 (R): H 8.104 8.104 8.048 0.056 RESID 33 (C): N 123.061 123.061 122.724 0.337 RESID 33 (C): HA 4.687 4.687 4.887 -0.200 RESID 33 (C): C 173.064 173.064 174.268 -1.204 RESID 33 (C): CA 55.700 55.700 56.429 -0.729 RESID 33 (C): CB 31.954 31.954 28.190 3.764 RESID 33 (C): H 7.766 7.766 7.849 -0.083 RESID 34 (P): HA 4.292 4.292 4.234 0.058 RESID 34 (P): CA 64.266 64.266 65.352 -1.086 RESID 34 (P): CB 32.158 32.158 31.549 0.610 RESID 35 (C): N 129.050 129.050 115.894 13.156 RESID 35 (C): HA 3.630 3.630 4.206 -0.576 RESID 35 (C): C 171.254 171.254 176.793 -5.539 RESID 35 (C): CA 62.585 62.585 63.385 -0.800 RESID 35 (C): CB 29.247 29.247 25.887 3.360 RESID 35 (C): H 8.368 8.368 8.055 0.313 RESID 36 (Y): N 124.364 124.364 121.594 2.770 RESID 36 (Y): HA 4.060 4.060 3.931 0.129 RESID 36 (Y): C 172.650 172.650 178.012 -5.362 RESID 36 (Y): CA 62.121 62.121 61.449 0.672 RESID 36 (Y): CB 37.921 37.921 38.403 -0.482 RESID 36 (Y): H 8.197 8.197 7.959 0.238 RESID 37 (K): N 117.214 117.214 118.560 -1.346 RESID 37 (K): HA 3.779 3.779 3.965 -0.186 RESID 37 (K): C 172.650 172.650 177.196 -4.546 RESID 37 (K): CA 58.396 58.396 57.981 0.415 RESID 37 (K): CB 32.632 32.632 32.367 0.265 RESID 37 (K): H 8.441 8.441 8.180 0.261 RESID 38 (S): N 109.671 109.671 113.217 -3.546 RESID 38 (S): HA 4.348 4.348 4.306 0.042 RESID 38 (S): C 173.566 173.566 173.668 -0.102 RESID 38 (S): CA 56.469 56.469 57.819 -1.350 RESID 38 (S): CB 63.461 63.461 63.590 -0.129 RESID 38 (S): H 7.180 7.180 7.515 -0.335 RESID 39 (Y): N 116.096 116.096 115.816 0.280 RESID 39 (Y): HA 3.087 3.087 3.651 -0.564 RESID 39 (Y): C 176.728 176.728 174.213 2.515 RESID 39 (Y): CA 58.616 58.616 59.322 -0.706 RESID 39 (Y): CB 34.550 34.550 34.718 -0.168 RESID 39 (Y): H 7.410 7.410 7.050 0.360 RESID 40 (N): N 116.549 116.549 117.174 -0.625 RESID 40 (N): HA 5.003 5.003 5.031 -0.028 RESID 40 (N): C 176.083 176.083 174.454 1.629 RESID 40 (N): CA 52.144 52.144 51.849 0.295 RESID 40 (N): CB 43.554 43.554 41.836 1.718 RESID 40 (N): H 8.257 8.257 8.127 0.130 RESID 41 (S): N 115.071 115.071 115.104 -0.033 RESID 41 (S): HA 4.477 4.477 4.861 -0.384 RESID 41 (S): C 174.850 174.850 175.119 -0.269 RESID 41 (S): CA 57.625 57.625 58.650 -1.025 RESID 41 (S): CB 65.000 65.000 64.611 0.389 RESID 41 (S): H 8.720 8.720 8.638 0.082 RESID 42 (C): N 115.950 115.950 118.938 -2.988 RESID 42 (C): HA 5.680 5.680 4.885 0.795 RESID 42 (C): C 174.850 174.850 174.592 0.258 RESID 42 (C): CA 59.784 59.784 57.776 2.008 RESID 42 (C): CB 31.948 31.948 25.848 6.100 RESID 42 (C): H 8.696 8.696 8.733 -0.037 RESID 43 (A): N 124.417 124.417 123.877 0.540 RESID 43 (A): HA 4.217 4.217 4.158 0.059 RESID 43 (A): C 173.572 173.572 177.029 -3.457 RESID 43 (A): CA 54.329 54.329 52.969 1.360 RESID 43 (A): CB 17.835 17.835 17.874 -0.039 RESID 43 (A): H 8.002 8.002 7.791 0.211 RESID 44 (G): N 113.524 113.524 110.444 3.080 RESID 44 (G): C 170.263 170.263 173.905 -3.642 RESID 44 (G): CA 45.717 45.717 44.838 0.879 RESID 44 (G): H 8.932 8.932 8.152 0.780 RESID 45 (C): N 120.184 120.184 117.673 2.511 RESID 45 (C): HA 4.076 4.076 4.525 -0.449 RESID 45 (C): C 170.263 170.263 174.793 -4.530 RESID 45 (C): CA 61.886 61.886 58.474 3.412 RESID 45 (C): CB 33.622 33.622 29.493 4.129 RESID 45 (C): H 7.641 7.641 7.779 -0.138 RESID 46 (H): N 118.156 118.156 118.252 -0.096 RESID 46 (H): HA 5.050 5.050 4.735 0.315 RESID 46 (H): C 174.223 174.223 175.261 -1.038 RESID 46 (H): CA 54.489 54.489 56.119 -1.630 RESID 46 (H): CB 29.688 29.688 29.840 -0.152 RESID 46 (H): H 8.234 8.234 9.095 -0.861 RESID 47 (C): N 118.354 118.354 117.409 0.945 RESID 47 (C): HA 4.822 4.822 5.051 -0.229 RESID 47 (C): C 176.296 176.296 174.867 1.429 RESID 47 (C): CA 55.596 55.596 56.901 -1.306 RESID 47 (C): CB 33.238 33.238 27.494 5.744 RESID 47 (C): H 7.403 7.403 7.888 -0.485 RESID 48 (V): N 118.968 118.968 124.090 -5.122 RESID 48 (V): HA 4.231 4.231 4.302 -0.071 RESID 48 (V): C 174.265 174.265 176.096 -1.831 RESID 48 (V): CA 61.231 61.231 61.452 -0.221 RESID 48 (V): CB 34.698 34.698 33.877 0.821 RESID 48 (V): H 8.205 8.205 8.917 -0.712 RESID 49 (G): N 115.726 115.726 113.749 1.977 RESID 49 (G): C 174.223 174.223 174.203 0.020 RESID 49 (G): CA 46.113 46.113 45.050 1.063 RESID 49 (G): H 8.634 8.634 8.609 0.025 RESID 50 (C): N 119.917 119.917 121.372 -1.455 RESID 50 (C): HA 3.157 3.157 4.795 -1.638 RESID 50 (C): C 173.428 173.428 175.420 -1.992 RESID 50 (C): CA 63.346 63.346 57.218 6.128 RESID 50 (C): CB 33.126 33.126 26.753 6.373 RESID 50 (C): H 7.670 7.670 8.218 -0.548 RESID 51 (K): N 128.057 128.057 131.547 -3.490 RESID 51 (K): HA 4.598 4.598 4.431 0.167 RESID 51 (K): C 171.776 171.776 175.076 -3.300 RESID 51 (K): CA 54.036 54.036 54.443 -0.407 RESID 51 (K): CB 31.725 31.725 31.645 0.080 RESID 51 (K): H 7.934 7.934 8.042 -0.108 RESID 52 (N): N 125.259 125.259 123.429 1.830 RESID 52 (N): HA 4.767 4.767 5.224 -0.457 RESID 52 (N): C 171.776 171.776 173.846 -2.070 RESID 52 (N): CA 52.250 52.250 50.042 2.208 RESID 52 (N): CB 39.520 39.520 40.121 -0.601 RESID 52 (N): H 9.076 9.076 8.201 0.875 RESID 53 (P): HA 4.463 4.463 4.355 0.108 RESID 53 (P): CA 63.131 63.131 63.938 -0.807 RESID 53 (P): CB 32.331 32.331 32.128 0.203 RESID 54 (H): N 121.186 121.186 118.985 2.201 RESID 54 (H): HA 4.514 4.514 4.668 -0.154 RESID 54 (H): C 172.204 172.204 174.253 -2.049 RESID 54 (H): CA 56.304 56.304 55.131 1.173 RESID 54 (H): CB 27.908 27.908 29.354 -1.446 RESID 54 (H): H 8.236 8.236 8.641 -0.405 RESID 55 (K): N 123.556 123.556 124.340 -0.784 RESID 55 (K): HA 4.461 4.461 4.322 0.139 RESID 55 (K): C 175.066 175.066 176.728 -1.662 RESID 55 (K): CA 55.320 55.320 55.506 -0.186 RESID 55 (K): CB 34.106 34.106 33.001 1.105 RESID 55 (K): H 8.470 8.470 7.884 0.586 RESID 56 (E): N 121.100 121.100 123.751 -2.651 RESID 56 (E): HA 4.351 4.351 4.143 0.208 RESID 56 (E): C 173.210 173.210 175.809 -2.599 RESID 56 (E): CA 56.363 56.363 56.078 0.285 RESID 56 (E): CB 30.623 30.623 28.363 2.260 RESID 56 (E): H 8.523 8.523 8.407 0.116 RESID 57 (D): N 121.579 121.579 123.787 -2.208 RESID 57 (D): HA 4.669 4.669 4.488 0.181 RESID 57 (D): C 173.845 173.845 175.439 -1.594 RESID 57 (D): CA 54.291 54.291 56.291 -2.000 RESID 57 (D): CB 41.452 41.452 41.091 0.361 RESID 57 (D): H 8.396 8.396 8.919 -0.523 RESID 58 (Y): N 120.844 120.844 118.294 2.550 RESID 58 (Y): HA 4.517 4.517 4.756 -0.239 RESID 58 (Y): C 173.968 173.968 174.661 -0.693 RESID 58 (Y): CA 57.796 57.796 55.829 1.967 RESID 58 (Y): CB 38.958 38.958 37.665 1.293 RESID 58 (Y): H 8.176 8.176 7.654 0.522 N HA C CA CB H RESID 10 (P): ----- -0.205 ----- 0.397 -1.026 ----- RESID 11 (K): 3.283 0.009 -1.825 0.192 0.250 0.113 RESID 12 (P): ----- 0.144 -48.321 -0.414 -0.038 ----- RESID 13 (K): -0.682 0.493 -1.880 0.010 -0.472 -0.088 RESID 14 (C): 10.598 0.111 -0.011 -0.035 3.526 1.371 RESID 15 (R): 0.142 -0.272 0.088 -0.879 1.341 0.347 RESID 16 (C): 3.700 -0.454 -2.159 -0.774 6.000 -1.082 RESID 17 (G): -5.362 ----- -0.842 -0.605 ----- -0.570 RESID 18 (I): -2.407 -0.075 -2.483 0.056 0.295 0.172 RESID 19 (S): 1.618 -0.132 -2.223 0.569 0.983 0.096 RESID 20 (G): -3.281 ----- -1.221 -0.203 ----- -0.526 RESID 21 (S): 0.205 0.366 0.199 -1.248 1.199 -0.158 RESID 22 (S): 0.646 0.108 1.145 -2.832 -0.179 -0.267 RESID 23 (N): 4.847 -0.043 1.407 0.051 -2.460 0.721 RESID 24 (T): -1.992 0.161 -2.009 -3.459 -0.313 -0.182 RESID 25 (L): 1.373 -0.046 -3.515 -1.276 0.152 -0.448 RESID 26 (T): -7.687 -0.400 -3.199 -0.978 -0.168 -0.128 RESID 27 (T): 5.128 -0.217 -1.039 3.429 -3.365 -0.770 RESID 28 (C): 4.133 -0.614 -1.100 0.643 5.709 0.785 RESID 29 (R): -3.468 -0.999 2.714 -3.806 0.468 0.167 RESID 30 (N): -2.261 0.132 -1.283 -0.170 1.130 -0.533 RESID 31 (S): -1.550 -0.228 -0.182 0.119 0.752 0.171 RESID 32 (R): 1.187 -0.187 -0.847 0.870 -0.977 0.056 RESID 33 (C): 0.337 -0.200 -1.204 -0.729 3.764 -0.083 RESID 34 (P): ----- 0.058 ----- -1.086 0.610 ----- RESID 35 (C): 13.156 -0.576 -5.539 -0.800 3.360 0.313 RESID 36 (Y): 2.770 0.129 -5.362 0.672 -0.482 0.238 RESID 37 (K): -1.346 -0.186 -4.546 0.415 0.265 0.261 RESID 38 (S): -3.546 0.042 -0.102 -1.350 -0.129 -0.335 RESID 39 (Y): 0.280 -0.564 2.515 -0.706 -0.168 0.360 RESID 40 (N): -0.625 -0.028 1.629 0.295 1.718 0.130 RESID 41 (S): -0.033 -0.384 -0.269 -1.025 0.389 0.082 RESID 42 (C): -2.988 0.795 0.258 2.008 6.100 -0.037 RESID 43 (A): 0.540 0.059 -3.457 1.360 -0.039 0.211 RESID 44 (G): 3.080 ----- -3.642 0.879 ----- 0.780 RESID 45 (C): 2.511 -0.449 -4.530 3.412 4.129 -0.138 RESID 46 (H): -0.096 0.315 -1.038 -1.630 -0.152 -0.861 RESID 47 (C): 0.945 -0.229 1.429 -1.306 5.744 -0.485 RESID 48 (V): -5.122 -0.071 -1.831 -0.221 0.821 -0.712 RESID 49 (G): 1.977 ----- 0.020 1.063 ----- 0.025 RESID 50 (C): -1.455 -1.638 -1.992 6.128 6.373 -0.548 RESID 51 (K): -3.490 0.167 -3.300 -0.407 0.080 -0.108 RESID 52 (N): 1.830 -0.457 -2.070 2.208 -0.601 0.875 RESID 53 (P): ----- 0.108 ----- -0.807 0.203 ----- RESID 54 (H): 2.201 -0.154 -2.049 1.173 -1.446 -0.405 RESID 55 (K): -0.784 0.139 -1.662 -0.186 1.105 0.586 RESID 56 (E): -2.651 0.208 -2.599 0.285 2.260 0.116 RESID 57 (D): -2.208 0.181 -1.594 -2.000 0.361 -0.523 RESID 58 (Y): 2.550 -0.239 -0.693 1.967 1.293 0.522 DATA CS_STAT_INFO N RMS: 3.747 ppm Count: 45 Average Difference: -0.356 +/- 3.772 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 54 Average Difference: 0.048 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 7.490 ppm Count: 46 Average Difference: 2.396 +/- 7.175 ppm DATA CS_STAT_INFO CA RMS: 1.656 ppm Count: 50 Average Difference: 0.021 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 2.451 ppm Count: 46 Average Difference: -1.034 +/- 2.247 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 45 Average Difference: 0.011 +/- 0.501 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.655 0.128 RESID 9 (P): CA 61.807 61.807 62.085 -0.278 RESID 9 (P): CB 30.791 30.791 31.307 -0.516 RESID 10 (P): HA 4.403 4.403 4.416 -0.013 RESID 10 (P): CA 62.734 62.734 63.508 -0.774 RESID 10 (P): CB 31.888 31.888 31.773 0.115 RESID 11 (K): N 124.307 124.307 125.113 -0.806 RESID 11 (K): HA 4.515 4.515 4.482 0.033 RESID 11 (K): C 173.272 173.272 174.810 -1.538 RESID 11 (K): CA 54.281 54.281 54.738 -0.457 RESID 11 (K): CB 31.920 31.920 31.788 0.133 RESID 11 (K): H 8.380 8.380 8.182 0.198 RESID 12 (P): HA 4.436 4.436 4.467 -0.031 RESID 12 (P): C 127.380 127.380 175.732 -48.352 RESID 12 (P): CA 62.793 62.793 62.910 -0.117 RESID 12 (P): CB 32.082 32.082 31.881 0.201 RESID 13 (K): N 118.851 118.851 123.228 -4.377 RESID 13 (K): HA 5.147 5.147 4.511 0.636 RESID 13 (K): C 173.408 173.408 176.224 -2.816 RESID 13 (K): CA 54.457 54.457 54.514 -0.056 RESID 13 (K): CB 34.841 34.841 32.822 2.019 RESID 13 (K): H 8.064 8.064 8.095 -0.031 RESID 14 (C): N 127.385 127.385 121.575 5.810 RESID 14 (C): HA 5.228 5.228 4.660 0.568 RESID 14 (C): C 173.408 173.408 175.076 -1.668 RESID 14 (C): CA 56.592 56.592 57.581 -0.989 RESID 14 (C): CB 34.861 34.861 30.181 4.680 RESID 14 (C): H 9.943 9.943 8.205 1.738 RESID 15 (R): N 117.940 117.940 119.393 -1.453 RESID 15 (R): HA 4.346 4.346 4.627 -0.281 RESID 15 (R): C 175.808 175.808 175.767 0.041 RESID 15 (R): CA 54.371 54.371 55.170 -0.799 RESID 15 (R): CB 30.731 30.731 30.570 0.161 RESID 15 (R): H 8.835 8.835 8.475 0.360 RESID 16 (C): N 122.323 122.323 118.159 4.164 RESID 16 (C): HA 4.024 4.024 4.691 -0.667 RESID 16 (C): C 174.360 174.360 176.324 -1.964 RESID 16 (C): CA 60.239 60.239 60.693 -0.454 RESID 16 (C): CB 32.451 32.451 25.362 7.089 RESID 16 (C): H 7.433 7.433 8.305 -0.872 RESID 17 (G): N 108.065 108.065 115.328 -7.263 RESID 17 (G): C 174.518 174.518 175.132 -0.614 RESID 17 (G): CA 45.560 45.560 45.824 -0.264 RESID 17 (G): H 8.788 8.788 9.016 -0.228 RESID 18 (I): N 118.990 118.990 121.504 -2.514 RESID 18 (I): HA 3.977 3.977 4.124 -0.147 RESID 18 (I): C 173.820 173.820 176.192 -2.372 RESID 18 (I): CA 63.590 63.590 62.849 0.741 RESID 18 (I): CB 38.724 38.724 38.940 -0.216 RESID 18 (I): H 7.557 7.557 7.751 -0.194 RESID 19 (S): N 116.128 116.128 115.597 0.531 RESID 19 (S): HA 4.510 4.510 4.664 -0.154 RESID 19 (S): C 172.948 172.948 173.942 -0.994 RESID 19 (S): CA 58.200 58.200 57.222 0.978 RESID 19 (S): CB 63.800 63.800 65.170 -1.370 RESID 19 (S): H 8.418 8.418 8.087 0.331 RESID 20 (G): N 110.984 110.984 112.566 -1.582 RESID 20 (G): C 172.948 172.948 174.121 -1.173 RESID 20 (G): CA 45.398 45.398 45.131 0.267 RESID 20 (G): H 8.243 8.243 8.451 -0.208 RESID 21 (S): N 114.951 114.951 114.804 0.147 RESID 21 (S): HA 4.535 4.535 4.468 0.067 RESID 21 (S): C 175.376 175.376 174.384 0.992 RESID 21 (S): CA 57.930 57.930 59.427 -1.497 RESID 21 (S): CB 64.080 64.080 63.553 0.527 RESID 21 (S): H 8.250 8.250 8.540 -0.290 RESID 22 (S): N 118.334 118.334 117.287 1.047 RESID 22 (S): HA 4.449 4.449 4.637 -0.188 RESID 22 (S): C 174.863 174.863 174.369 0.494 RESID 22 (S): CA 57.767 57.767 58.165 -0.398 RESID 22 (S): CB 63.598 63.598 64.765 -1.167 RESID 22 (S): H 8.427 8.427 8.466 -0.039 RESID 23 (N): N 120.784 120.784 118.157 2.627 RESID 23 (N): HA 4.810 4.810 5.044 -0.234 RESID 23 (N): C 175.364 175.364 174.130 1.234 RESID 23 (N): CA 53.174 53.174 53.163 0.010 RESID 23 (N): CB 38.467 38.467 41.225 -2.758 RESID 23 (N): H 8.453 8.453 7.934 0.519 RESID 24 (T): N 115.660 115.660 115.348 0.312 RESID 24 (T): HA 4.346 4.346 4.121 0.225 RESID 24 (T): C 173.428 173.428 176.350 -2.922 RESID 24 (T): CA 62.126 62.126 65.756 -3.630 RESID 24 (T): CB 68.777 68.777 68.980 -0.202 RESID 24 (T): H 8.417 8.417 8.321 0.096 RESID 25 (L): N 121.190 121.190 118.095 3.095 RESID 25 (L): HA 4.294 4.294 4.180 0.114 RESID 25 (L): C 173.951 173.951 176.844 -2.893 RESID 25 (L): CA 56.248 56.248 56.578 -0.330 RESID 25 (L): CB 42.307 42.307 41.739 0.568 RESID 25 (L): H 8.218 8.218 7.834 0.384 RESID 26 (T): N 106.988 106.988 104.922 2.066 RESID 26 (T): HA 4.230 4.230 4.668 -0.438 RESID 26 (T): C 171.429 171.429 175.494 -4.065 RESID 26 (T): CA 60.631 60.631 59.521 1.110 RESID 26 (T): CB 68.296 68.296 69.518 -1.222 RESID 26 (T): H 7.791 7.791 7.227 0.564 RESID 27 (T): N 121.441 121.441 116.387 5.054 RESID 27 (T): HA 3.976 3.976 4.005 -0.029 RESID 27 (T): C 175.121 175.121 175.556 -0.435 RESID 27 (T): CA 68.900 68.900 65.106 3.794 RESID 27 (T): CB 65.100 65.100 68.444 -3.344 RESID 27 (T): H 7.370 7.370 7.640 -0.270 RESID 28 (C): N 121.174 121.174 117.541 3.633 RESID 28 (C): HA 4.010 4.010 4.556 -0.546 RESID 28 (C): C 174.930 174.930 175.694 -0.764 RESID 28 (C): CA 59.809 59.809 58.722 1.087 RESID 28 (C): CB 31.757 31.757 26.146 5.611 RESID 28 (C): H 9.321 9.321 8.347 0.974 RESID 29 (R): N 115.643 115.643 120.464 -4.821 RESID 29 (R): HA 3.223 3.223 4.266 -1.043 RESID 29 (R): C 177.619 177.619 173.969 3.650 RESID 29 (R): CA 52.830 52.830 56.059 -3.229 RESID 29 (R): CB 31.268 31.268 29.599 1.669 RESID 29 (R): H 7.880 7.880 7.414 0.466 RESID 30 (N): N 113.854 113.854 114.321 -0.467 RESID 30 (N): HA 4.586 4.586 4.481 0.105 RESID 30 (N): C 174.972 174.972 175.137 -0.165 RESID 30 (N): CA 51.476 51.476 51.607 -0.131 RESID 30 (N): CB 41.353 41.353 40.639 0.714 RESID 30 (N): H 6.816 6.816 7.199 -0.383 RESID 31 (S): N 113.788 113.788 114.316 -0.528 RESID 31 (S): HA 4.172 4.172 4.411 -0.239 RESID 31 (S): C 174.820 174.820 174.790 0.030 RESID 31 (S): CA 61.080 61.080 60.350 0.730 RESID 31 (S): CB 63.425 63.425 62.972 0.453 RESID 31 (S): H 8.873 8.873 8.680 0.193 RESID 32 (R): N 119.696 119.696 118.450 1.246 RESID 32 (R): HA 4.207 4.207 4.437 -0.230 RESID 32 (R): C 175.482 175.482 175.863 -0.381 RESID 32 (R): CA 57.018 57.018 55.794 1.224 RESID 32 (R): CB 29.732 29.732 30.782 -1.050 RESID 32 (R): H 8.104 8.104 7.903 0.201 RESID 33 (C): N 123.061 123.061 122.195 0.866 RESID 33 (C): HA 4.687 4.687 4.849 -0.162 RESID 33 (C): C 173.064 173.064 173.524 -0.460 RESID 33 (C): CA 55.700 55.700 55.685 0.015 RESID 33 (C): CB 31.954 31.954 28.706 3.248 RESID 33 (C): H 7.766 7.766 7.772 -0.006 RESID 34 (P): HA 4.292 4.292 4.467 -0.175 RESID 34 (P): CA 64.266 64.266 64.954 -0.688 RESID 34 (P): CB 32.158 32.158 31.182 0.976 RESID 35 (C): N 129.050 129.050 115.064 13.986 RESID 35 (C): HA 3.630 3.630 4.406 -0.776 RESID 35 (C): C 171.254 171.254 176.707 -5.453 RESID 35 (C): CA 62.585 62.585 62.199 0.386 RESID 35 (C): CB 29.247 29.247 27.302 1.945 RESID 35 (C): H 8.368 8.368 7.789 0.579 RESID 36 (Y): N 124.364 124.364 122.668 1.696 RESID 36 (Y): HA 4.060 4.060 4.364 -0.304 RESID 36 (Y): C 172.650 172.650 177.734 -5.084 RESID 36 (Y): CA 62.121 62.121 61.595 0.526 RESID 36 (Y): CB 37.921 37.921 38.674 -0.753 RESID 36 (Y): H 8.197 8.197 7.713 0.484 RESID 37 (K): N 117.214 117.214 118.728 -1.514 RESID 37 (K): HA 3.779 3.779 3.937 -0.158 RESID 37 (K): C 172.650 172.650 177.822 -5.172 RESID 37 (K): CA 58.396 58.396 58.170 0.226 RESID 37 (K): CB 32.632 32.632 32.418 0.214 RESID 37 (K): H 8.441 8.441 8.515 -0.074 RESID 38 (S): N 109.671 109.671 113.373 -3.702 RESID 38 (S): HA 4.348 4.348 4.470 -0.122 RESID 38 (S): C 173.566 173.566 173.964 -0.398 RESID 38 (S): CA 56.469 56.469 58.878 -2.409 RESID 38 (S): CB 63.461 63.461 63.598 -0.137 RESID 38 (S): H 7.180 7.180 7.887 -0.707 RESID 39 (Y): N 116.096 116.096 116.188 -0.092 RESID 39 (Y): HA 3.087 3.087 4.402 -1.315 RESID 39 (Y): C 176.728 176.728 174.569 2.159 RESID 39 (Y): CA 58.616 58.616 59.074 -0.458 RESID 39 (Y): CB 34.550 34.550 34.944 -0.394 RESID 39 (Y): H 7.410 7.410 7.361 0.049 RESID 40 (N): N 116.549 116.549 118.631 -2.082 RESID 40 (N): HA 5.003 5.003 5.187 -0.184 RESID 40 (N): C 176.083 176.083 173.245 2.838 RESID 40 (N): CA 52.144 52.144 52.315 -0.171 RESID 40 (N): CB 43.554 43.554 42.768 0.786 RESID 40 (N): H 8.257 8.257 8.509 -0.252 RESID 41 (S): N 115.071 115.071 113.496 1.575 RESID 41 (S): HA 4.477 4.477 4.754 -0.277 RESID 41 (S): C 174.850 174.850 175.593 -0.743 RESID 41 (S): CA 57.625 57.625 56.879 0.746 RESID 41 (S): CB 65.000 65.000 65.318 -0.318 RESID 41 (S): H 8.720 8.720 8.210 0.510 RESID 42 (C): N 115.950 115.950 122.876 -6.926 RESID 42 (C): HA 5.680 5.680 4.570 1.110 RESID 42 (C): C 174.850 174.850 175.326 -0.476 RESID 42 (C): CA 59.784 59.784 58.988 0.796 RESID 42 (C): CB 31.948 31.948 24.343 7.605 RESID 42 (C): H 8.696 8.696 9.075 -0.379 RESID 43 (A): N 124.417 124.417 126.244 -1.827 RESID 43 (A): HA 4.217 4.217 4.439 -0.222 RESID 43 (A): C 173.572 173.572 177.372 -3.800 RESID 43 (A): CA 54.329 54.329 51.572 2.757 RESID 43 (A): CB 17.835 17.835 18.146 -0.311 RESID 43 (A): H 8.002 8.002 7.966 0.036 RESID 44 (G): N 113.524 113.524 111.493 2.031 RESID 44 (G): C 170.263 170.263 173.742 -3.479 RESID 44 (G): CA 45.717 45.717 44.867 0.850 RESID 44 (G): H 8.932 8.932 8.368 0.564 RESID 45 (C): N 120.184 120.184 118.546 1.638 RESID 45 (C): HA 4.076 4.076 4.338 -0.262 RESID 45 (C): C 170.263 170.263 175.127 -4.864 RESID 45 (C): CA 61.886 61.886 58.876 3.010 RESID 45 (C): CB 33.622 33.622 27.786 5.836 RESID 45 (C): H 7.641 7.641 7.795 -0.154 RESID 46 (H): N 118.156 118.156 119.781 -1.625 RESID 46 (H): HA 5.050 5.050 4.725 0.325 RESID 46 (H): C 174.223 174.223 175.122 -0.899 RESID 46 (H): CA 54.489 54.489 55.700 -1.211 RESID 46 (H): CB 29.688 29.688 29.044 0.644 RESID 46 (H): H 8.234 8.234 8.595 -0.361 RESID 47 (C): N 118.354 118.354 116.199 2.155 RESID 47 (C): HA 4.822 4.822 4.636 0.186 RESID 47 (C): C 176.296 176.296 174.873 1.423 RESID 47 (C): CA 55.596 55.596 56.817 -1.221 RESID 47 (C): CB 33.238 33.238 28.106 5.132 RESID 47 (C): H 7.403 7.403 7.798 -0.395 RESID 48 (V): N 118.968 118.968 123.691 -4.723 RESID 48 (V): HA 4.231 4.231 4.140 0.091 RESID 48 (V): C 174.265 174.265 176.379 -2.114 RESID 48 (V): CA 61.231 61.231 61.943 -0.712 RESID 48 (V): CB 34.698 34.698 32.371 2.327 RESID 48 (V): H 8.205 8.205 8.507 -0.302 RESID 49 (G): N 115.726 115.726 115.341 0.385 RESID 49 (G): C 174.223 174.223 174.697 -0.474 RESID 49 (G): CA 46.113 46.113 45.233 0.881 RESID 49 (G): H 8.634 8.634 8.708 -0.074 RESID 50 (C): N 119.917 119.917 116.893 3.024 RESID 50 (C): HA 3.157 3.157 4.600 -1.443 RESID 50 (C): C 173.428 173.428 175.919 -2.491 RESID 50 (C): CA 63.346 63.346 56.790 6.556 RESID 50 (C): CB 33.126 33.126 27.960 5.166 RESID 50 (C): H 7.670 7.670 8.030 -0.360 RESID 51 (K): N 128.057 128.057 126.590 1.467 RESID 51 (K): HA 4.598 4.598 4.504 0.094 RESID 51 (K): C 171.776 171.776 175.117 -3.341 RESID 51 (K): CA 54.036 54.036 54.545 -0.509 RESID 51 (K): CB 31.725 31.725 31.683 0.042 RESID 51 (K): H 7.934 7.934 8.090 -0.156 RESID 52 (N): N 125.259 125.259 123.733 1.526 RESID 52 (N): HA 4.767 4.767 5.188 -0.421 RESID 52 (N): C 171.776 171.776 173.995 -2.219 RESID 52 (N): CA 52.250 52.250 49.721 2.529 RESID 52 (N): CB 39.520 39.520 40.434 -0.914 RESID 52 (N): H 9.076 9.076 8.087 0.989 RESID 53 (P): HA 4.463 4.463 4.280 0.183 RESID 53 (P): CA 63.131 63.131 65.079 -1.948 RESID 53 (P): CB 32.331 32.331 32.151 0.180 RESID 54 (H): N 121.186 121.186 115.054 6.132 RESID 54 (H): HA 4.514 4.514 4.874 -0.360 RESID 54 (H): C 172.204 172.204 173.620 -1.416 RESID 54 (H): CA 56.304 56.304 54.434 1.870 RESID 54 (H): CB 27.908 27.908 29.022 -1.114 RESID 54 (H): H 8.236 8.236 8.591 -0.355 RESID 55 (K): N 123.556 123.556 122.415 1.141 RESID 55 (K): HA 4.461 4.461 4.413 0.048 RESID 55 (K): C 175.066 175.066 174.805 0.261 RESID 55 (K): CA 55.320 55.320 55.338 -0.018 RESID 55 (K): CB 34.106 34.106 33.558 0.548 RESID 55 (K): H 8.470 8.470 7.820 0.650 RESID 56 (E): N 121.100 121.100 120.988 0.112 RESID 56 (E): HA 4.351 4.351 4.193 0.158 RESID 56 (E): C 173.210 173.210 175.366 -2.156 RESID 56 (E): CA 56.363 56.363 55.518 0.845 RESID 56 (E): CB 30.623 30.623 29.530 1.093 RESID 56 (E): H 8.523 8.523 8.509 0.014 RESID 57 (D): N 121.579 121.579 126.565 -4.986 RESID 57 (D): HA 4.669 4.669 4.595 0.074 RESID 57 (D): C 173.845 173.845 175.572 -1.727 RESID 57 (D): CA 54.291 54.291 54.184 0.107 RESID 57 (D): CB 41.452 41.452 41.762 -0.310 RESID 57 (D): H 8.396 8.396 8.175 0.221 RESID 58 (Y): N 120.844 120.844 122.326 -1.482 RESID 58 (Y): HA 4.517 4.517 4.702 -0.185 RESID 58 (Y): C 173.968 173.968 175.895 -1.927 RESID 58 (Y): CA 57.796 57.796 58.066 -0.270 RESID 58 (Y): CB 38.958 38.958 38.749 0.209 RESID 58 (Y): H 8.176 8.176 8.510 -0.334 N HA C CA CB H RESID 10 (P): ----- -0.013 ----- -0.774 0.115 ----- RESID 11 (K): -0.806 0.033 -1.538 -0.457 0.133 0.198 RESID 12 (P): ----- -0.031 -48.352 -0.117 0.201 ----- RESID 13 (K): -4.377 0.636 -2.816 -0.056 2.019 -0.031 RESID 14 (C): 5.810 0.568 -1.668 -0.989 4.680 1.738 RESID 15 (R): -1.453 -0.281 0.041 -0.799 0.161 0.360 RESID 16 (C): 4.164 -0.667 -1.964 -0.454 7.089 -0.872 RESID 17 (G): -7.263 ----- -0.614 -0.264 ----- -0.228 RESID 18 (I): -2.514 -0.147 -2.372 0.741 -0.216 -0.194 RESID 19 (S): 0.531 -0.154 -0.994 0.978 -1.370 0.331 RESID 20 (G): -1.582 ----- -1.173 0.267 ----- -0.208 RESID 21 (S): 0.147 0.067 0.992 -1.497 0.527 -0.290 RESID 22 (S): 1.047 -0.188 0.494 -0.398 -1.167 -0.039 RESID 23 (N): 2.627 -0.234 1.234 0.010 -2.758 0.519 RESID 24 (T): 0.312 0.225 -2.922 -3.630 -0.202 0.096 RESID 25 (L): 3.095 0.114 -2.893 -0.330 0.568 0.384 RESID 26 (T): 2.066 -0.438 -4.065 1.110 -1.222 0.564 RESID 27 (T): 5.054 -0.029 -0.435 3.794 -3.344 -0.270 RESID 28 (C): 3.633 -0.546 -0.764 1.087 5.611 0.974 RESID 29 (R): -4.821 -1.043 3.650 -3.229 1.669 0.466 RESID 30 (N): -0.467 0.105 -0.165 -0.131 0.714 -0.383 RESID 31 (S): -0.528 -0.239 0.030 0.730 0.453 0.193 RESID 32 (R): 1.246 -0.230 -0.381 1.224 -1.050 0.201 RESID 33 (C): 0.866 -0.162 -0.460 0.015 3.248 -0.006 RESID 34 (P): ----- -0.175 ----- -0.688 0.976 ----- RESID 35 (C): 13.986 -0.776 -5.453 0.386 1.945 0.579 RESID 36 (Y): 1.696 -0.304 -5.084 0.526 -0.753 0.484 RESID 37 (K): -1.514 -0.158 -5.172 0.226 0.214 -0.074 RESID 38 (S): -3.702 -0.122 -0.398 -2.409 -0.137 -0.707 RESID 39 (Y): -0.092 -1.315 2.159 -0.458 -0.394 0.049 RESID 40 (N): -2.082 -0.184 2.838 -0.171 0.786 -0.252 RESID 41 (S): 1.575 -0.277 -0.743 0.746 -0.318 0.510 RESID 42 (C): -6.926 1.110 -0.476 0.796 7.605 -0.379 RESID 43 (A): -1.827 -0.222 -3.800 2.757 -0.311 0.036 RESID 44 (G): 2.031 ----- -3.479 0.850 ----- 0.564 RESID 45 (C): 1.638 -0.262 -4.864 3.010 5.836 -0.154 RESID 46 (H): -1.625 0.325 -0.899 -1.211 0.644 -0.361 RESID 47 (C): 2.155 0.186 1.423 -1.221 5.132 -0.395 RESID 48 (V): -4.723 0.091 -2.114 -0.712 2.327 -0.302 RESID 49 (G): 0.385 ----- -0.474 0.881 ----- -0.074 RESID 50 (C): 3.024 -1.443 -2.491 6.556 5.166 -0.360 RESID 51 (K): 1.467 0.094 -3.341 -0.509 0.042 -0.156 RESID 52 (N): 1.526 -0.421 -2.219 2.529 -0.914 0.989 RESID 53 (P): ----- 0.183 ----- -1.948 0.180 ----- RESID 54 (H): 6.132 -0.360 -1.416 1.870 -1.114 -0.355 RESID 55 (K): 1.141 0.048 0.261 -0.018 0.548 0.650 RESID 56 (E): 0.112 0.158 -2.156 0.845 1.093 0.014 RESID 57 (D): -4.986 0.074 -1.727 0.107 -0.310 0.221 RESID 58 (Y): -1.482 -0.185 -1.927 -0.270 0.209 -0.334 DATA CS_STAT_INFO N RMS: 3.683 ppm Count: 45 Average Difference: -0.327 +/- 3.710 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 54 Average Difference: 0.085 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 7.523 ppm Count: 46 Average Difference: 2.363 +/- 7.221 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 50 Average Difference: -0.180 +/- 1.661 ppm DATA CS_STAT_INFO CB RMS: 2.589 ppm Count: 46 Average Difference: -0.952 +/- 2.434 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 45 Average Difference: -0.082 +/- 0.484 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.777 0.006 RESID 9 (P): CA 61.807 61.807 62.174 -0.367 RESID 9 (P): CB 30.791 30.791 31.674 -0.883 RESID 10 (P): HA 4.403 4.403 4.492 -0.089 RESID 10 (P): CA 62.734 62.734 63.050 -0.316 RESID 10 (P): CB 31.888 31.888 32.247 -0.359 RESID 11 (K): N 124.307 124.307 125.760 -1.453 RESID 11 (K): HA 4.515 4.515 4.640 -0.125 RESID 11 (K): C 173.272 173.272 174.478 -1.206 RESID 11 (K): CA 54.281 54.281 53.611 0.670 RESID 11 (K): CB 31.920 31.920 33.430 -1.510 RESID 11 (K): H 8.380 8.380 8.107 0.273 RESID 12 (P): HA 4.436 4.436 4.406 0.030 RESID 12 (P): C 127.380 127.380 175.865 -48.485 RESID 12 (P): CA 62.793 62.793 62.711 0.082 RESID 12 (P): CB 32.082 32.082 32.166 -0.083 RESID 13 (K): N 118.851 118.851 121.637 -2.786 RESID 13 (K): HA 5.147 5.147 4.481 0.666 RESID 13 (K): C 173.408 173.408 175.763 -2.355 RESID 13 (K): CA 54.457 54.457 54.852 -0.395 RESID 13 (K): CB 34.841 34.841 32.210 2.631 RESID 13 (K): H 8.064 8.064 8.102 -0.038 RESID 14 (C): N 127.385 127.385 121.674 5.711 RESID 14 (C): HA 5.228 5.228 4.640 0.588 RESID 14 (C): C 173.408 173.408 175.470 -2.062 RESID 14 (C): CA 56.592 56.592 57.430 -0.838 RESID 14 (C): CB 34.861 34.861 29.448 5.413 RESID 14 (C): H 9.943 9.943 8.485 1.458 RESID 15 (R): N 117.940 117.940 122.150 -4.210 RESID 15 (R): HA 4.346 4.346 4.581 -0.235 RESID 15 (R): C 175.808 175.808 175.862 -0.054 RESID 15 (R): CA 54.371 54.371 55.349 -0.978 RESID 15 (R): CB 30.731 30.731 30.392 0.339 RESID 15 (R): H 8.835 8.835 8.453 0.382 RESID 16 (C): N 122.323 122.323 117.451 4.872 RESID 16 (C): HA 4.024 4.024 4.405 -0.381 RESID 16 (C): C 174.360 174.360 176.260 -1.900 RESID 16 (C): CA 60.239 60.239 60.612 -0.373 RESID 16 (C): CB 32.451 32.451 26.945 5.506 RESID 16 (C): H 7.433 7.433 8.325 -0.892 RESID 17 (G): N 108.065 108.065 112.193 -4.128 RESID 17 (G): C 174.518 174.518 175.208 -0.690 RESID 17 (G): CA 45.560 45.560 46.368 -0.808 RESID 17 (G): H 8.788 8.788 8.550 0.238 RESID 18 (I): N 118.990 118.990 120.495 -1.505 RESID 18 (I): HA 3.977 3.977 4.042 -0.065 RESID 18 (I): C 173.820 173.820 176.371 -2.551 RESID 18 (I): CA 63.590 63.590 62.780 0.810 RESID 18 (I): CB 38.724 38.724 38.455 0.269 RESID 18 (I): H 7.557 7.557 7.623 -0.066 RESID 19 (S): N 116.128 116.128 114.381 1.747 RESID 19 (S): HA 4.510 4.510 4.666 -0.156 RESID 19 (S): C 172.948 172.948 173.280 -0.332 RESID 19 (S): CA 58.200 58.200 57.682 0.518 RESID 19 (S): CB 63.800 63.800 64.625 -0.825 RESID 19 (S): H 8.418 8.418 7.797 0.621 RESID 20 (G): N 110.984 110.984 112.715 -1.731 RESID 20 (G): C 172.948 172.948 173.726 -0.778 RESID 20 (G): CA 45.398 45.398 45.201 0.197 RESID 20 (G): H 8.243 8.243 8.115 0.128 RESID 21 (S): N 114.951 114.951 121.978 -7.027 RESID 21 (S): HA 4.535 4.535 4.634 -0.099 RESID 21 (S): C 175.376 175.376 175.409 -0.033 RESID 21 (S): CA 57.930 57.930 58.659 -0.729 RESID 21 (S): CB 64.080 64.080 62.570 1.510 RESID 21 (S): H 8.250 8.250 8.522 -0.272 RESID 22 (S): N 118.334 118.334 120.106 -1.772 RESID 22 (S): HA 4.449 4.449 4.034 0.415 RESID 22 (S): C 174.863 174.863 173.716 1.147 RESID 22 (S): CA 57.767 57.767 60.505 -2.739 RESID 22 (S): CB 63.598 63.598 62.750 0.848 RESID 22 (S): H 8.427 8.427 8.750 -0.323 RESID 23 (N): N 120.784 120.784 120.994 -0.210 RESID 23 (N): HA 4.810 4.810 4.646 0.164 RESID 23 (N): C 175.364 175.364 174.798 0.566 RESID 23 (N): CA 53.174 53.174 53.316 -0.142 RESID 23 (N): CB 38.467 38.467 37.677 0.790 RESID 23 (N): H 8.453 8.453 8.260 0.193 RESID 24 (T): N 115.660 115.660 118.430 -2.770 RESID 24 (T): HA 4.346 4.346 4.479 -0.133 RESID 24 (T): C 173.428 173.428 175.255 -1.827 RESID 24 (T): CA 62.126 62.126 61.344 0.781 RESID 24 (T): CB 68.777 68.777 69.102 -0.325 RESID 24 (T): H 8.417 8.417 8.187 0.230 RESID 25 (L): N 121.190 121.190 118.454 2.736 RESID 25 (L): HA 4.294 4.294 4.833 -0.539 RESID 25 (L): C 173.951 173.951 177.369 -3.418 RESID 25 (L): CA 56.248 56.248 56.143 0.105 RESID 25 (L): CB 42.307 42.307 42.635 -0.328 RESID 25 (L): H 8.218 8.218 7.479 0.739 RESID 26 (T): N 106.988 106.988 114.626 -7.638 RESID 26 (T): HA 4.230 4.230 4.694 -0.464 RESID 26 (T): C 171.429 171.429 175.879 -4.450 RESID 26 (T): CA 60.631 60.631 61.521 -0.890 RESID 26 (T): CB 68.296 68.296 69.552 -1.256 RESID 26 (T): H 7.791 7.791 8.817 -1.026 RESID 27 (T): N 121.441 121.441 120.534 0.907 RESID 27 (T): HA 3.976 3.976 3.931 0.045 RESID 27 (T): C 175.121 175.121 175.706 -0.585 RESID 27 (T): CA 68.900 68.900 66.572 2.328 RESID 27 (T): CB 65.100 65.100 68.371 -3.271 RESID 27 (T): H 7.370 7.370 8.436 -1.066 RESID 28 (C): N 121.174 121.174 116.487 4.687 RESID 28 (C): HA 4.010 4.010 4.481 -0.471 RESID 28 (C): C 174.930 174.930 175.092 -0.162 RESID 28 (C): CA 59.809 59.809 59.195 0.614 RESID 28 (C): CB 31.757 31.757 25.809 5.948 RESID 28 (C): H 9.321 9.321 8.456 0.865 RESID 29 (R): N 115.643 115.643 119.445 -3.802 RESID 29 (R): HA 3.223 3.223 3.892 -0.669 RESID 29 (R): C 177.619 177.619 174.039 3.580 RESID 29 (R): CA 52.830 52.830 55.586 -2.756 RESID 29 (R): CB 31.268 31.268 30.523 0.745 RESID 29 (R): H 7.880 7.880 7.512 0.368 RESID 30 (N): N 113.854 113.854 114.947 -1.093 RESID 30 (N): HA 4.586 4.586 4.542 0.044 RESID 30 (N): C 174.972 174.972 176.210 -1.238 RESID 30 (N): CA 51.476 51.476 51.675 -0.199 RESID 30 (N): CB 41.353 41.353 40.955 0.398 RESID 30 (N): H 6.816 6.816 7.138 -0.322 RESID 31 (S): N 113.788 113.788 115.466 -1.678 RESID 31 (S): HA 4.172 4.172 4.362 -0.190 RESID 31 (S): C 174.820 174.820 175.093 -0.273 RESID 31 (S): CA 61.080 61.080 61.014 0.066 RESID 31 (S): CB 63.425 63.425 62.662 0.763 RESID 31 (S): H 8.873 8.873 8.769 0.104 RESID 32 (R): N 119.696 119.696 118.692 1.004 RESID 32 (R): HA 4.207 4.207 4.342 -0.135 RESID 32 (R): C 175.482 175.482 176.542 -1.060 RESID 32 (R): CA 57.018 57.018 56.380 0.638 RESID 32 (R): CB 29.732 29.732 30.664 -0.932 RESID 32 (R): H 8.104 8.104 7.926 0.178 RESID 33 (C): N 123.061 123.061 122.258 0.803 RESID 33 (C): HA 4.687 4.687 4.967 -0.280 RESID 33 (C): C 173.064 173.064 173.866 -0.802 RESID 33 (C): CA 55.700 55.700 55.834 -0.134 RESID 33 (C): CB 31.954 31.954 28.239 3.715 RESID 33 (C): H 7.766 7.766 7.892 -0.126 RESID 34 (P): HA 4.292 4.292 4.405 -0.113 RESID 34 (P): CA 64.266 64.266 64.491 -0.225 RESID 34 (P): CB 32.158 32.158 31.232 0.926 RESID 35 (C): N 129.050 129.050 115.998 13.052 RESID 35 (C): HA 3.630 3.630 4.373 -0.743 RESID 35 (C): C 171.254 171.254 176.193 -4.939 RESID 35 (C): CA 62.585 62.585 60.513 2.072 RESID 35 (C): CB 29.247 29.247 27.066 2.181 RESID 35 (C): H 8.368 8.368 7.851 0.517 RESID 36 (Y): N 124.364 124.364 121.788 2.576 RESID 36 (Y): HA 4.060 4.060 4.065 -0.005 RESID 36 (Y): C 172.650 172.650 177.829 -5.179 RESID 36 (Y): CA 62.121 62.121 61.290 0.831 RESID 36 (Y): CB 37.921 37.921 38.629 -0.708 RESID 36 (Y): H 8.197 8.197 7.636 0.561 RESID 37 (K): N 117.214 117.214 119.071 -1.857 RESID 37 (K): HA 3.779 3.779 3.712 0.067 RESID 37 (K): C 172.650 172.650 176.676 -4.026 RESID 37 (K): CA 58.396 58.396 58.136 0.260 RESID 37 (K): CB 32.632 32.632 32.203 0.430 RESID 37 (K): H 8.441 8.441 8.189 0.252 RESID 38 (S): N 109.671 109.671 112.324 -2.653 RESID 38 (S): HA 4.348 4.348 4.145 0.203 RESID 38 (S): C 173.566 173.566 173.702 -0.136 RESID 38 (S): CA 56.469 56.469 57.728 -1.259 RESID 38 (S): CB 63.461 63.461 63.310 0.151 RESID 38 (S): H 7.180 7.180 7.102 0.078 RESID 39 (Y): N 116.096 116.096 114.983 1.113 RESID 39 (Y): HA 3.087 3.087 3.119 -0.032 RESID 39 (Y): C 176.728 176.728 174.239 2.489 RESID 39 (Y): CA 58.616 58.616 58.936 -0.320 RESID 39 (Y): CB 34.550 34.550 34.621 -0.071 RESID 39 (Y): H 7.410 7.410 7.215 0.195 RESID 40 (N): N 116.549 116.549 116.911 -0.362 RESID 40 (N): HA 5.003 5.003 4.911 0.092 RESID 40 (N): C 176.083 176.083 174.521 1.562 RESID 40 (N): CA 52.144 52.144 52.372 -0.228 RESID 40 (N): CB 43.554 43.554 40.707 2.847 RESID 40 (N): H 8.257 8.257 7.871 0.386 RESID 41 (S): N 115.071 115.071 114.810 0.261 RESID 41 (S): HA 4.477 4.477 4.793 -0.316 RESID 41 (S): C 174.850 174.850 175.079 -0.229 RESID 41 (S): CA 57.625 57.625 57.825 -0.200 RESID 41 (S): CB 65.000 65.000 64.708 0.292 RESID 41 (S): H 8.720 8.720 8.430 0.290 RESID 42 (C): N 115.950 115.950 122.973 -7.023 RESID 42 (C): HA 5.680 5.680 4.611 1.069 RESID 42 (C): C 174.850 174.850 174.895 -0.045 RESID 42 (C): CA 59.784 59.784 59.023 0.761 RESID 42 (C): CB 31.948 31.948 24.528 7.420 RESID 42 (C): H 8.696 8.696 9.126 -0.430 RESID 43 (A): N 124.417 124.417 126.863 -2.446 RESID 43 (A): HA 4.217 4.217 4.484 -0.267 RESID 43 (A): C 173.572 173.572 177.388 -3.816 RESID 43 (A): CA 54.329 54.329 51.653 2.676 RESID 43 (A): CB 17.835 17.835 18.855 -1.020 RESID 43 (A): H 8.002 8.002 7.923 0.078 RESID 44 (G): N 113.524 113.524 111.899 1.625 RESID 44 (G): C 170.263 170.263 174.087 -3.824 RESID 44 (G): CA 45.717 45.717 45.053 0.664 RESID 44 (G): H 8.932 8.932 8.616 0.316 RESID 45 (C): N 120.184 120.184 118.605 1.579 RESID 45 (C): HA 4.076 4.076 4.599 -0.523 RESID 45 (C): C 170.263 170.263 175.656 -5.393 RESID 45 (C): CA 61.886 61.886 58.737 3.149 RESID 45 (C): CB 33.622 33.622 28.232 5.390 RESID 45 (C): H 7.641 7.641 7.880 -0.239 RESID 46 (H): N 118.156 118.156 119.508 -1.352 RESID 46 (H): HA 5.050 5.050 4.686 0.364 RESID 46 (H): C 174.223 174.223 175.152 -0.929 RESID 46 (H): CA 54.489 54.489 55.427 -0.938 RESID 46 (H): CB 29.688 29.688 29.281 0.407 RESID 46 (H): H 8.234 8.234 8.667 -0.433 RESID 47 (C): N 118.354 118.354 116.551 1.803 RESID 47 (C): HA 4.822 4.822 5.003 -0.181 RESID 47 (C): C 176.296 176.296 174.806 1.490 RESID 47 (C): CA 55.596 55.596 56.759 -1.163 RESID 47 (C): CB 33.238 33.238 27.805 5.433 RESID 47 (C): H 7.403 7.403 7.865 -0.462 RESID 48 (V): N 118.968 118.968 123.994 -5.026 RESID 48 (V): HA 4.231 4.231 4.264 -0.033 RESID 48 (V): C 174.265 174.265 176.345 -2.080 RESID 48 (V): CA 61.231 61.231 61.552 -0.321 RESID 48 (V): CB 34.698 34.698 34.235 0.463 RESID 48 (V): H 8.205 8.205 8.709 -0.504 RESID 49 (G): N 115.726 115.726 113.602 2.124 RESID 49 (G): C 174.223 174.223 173.681 0.542 RESID 49 (G): CA 46.113 46.113 45.345 0.768 RESID 49 (G): H 8.634 8.634 8.645 -0.011 RESID 50 (C): N 119.917 119.917 119.408 0.509 RESID 50 (C): HA 3.157 3.157 4.510 -1.353 RESID 50 (C): C 173.428 173.428 174.613 -1.185 RESID 50 (C): CA 63.346 63.346 57.805 5.541 RESID 50 (C): CB 33.126 33.126 27.565 5.561 RESID 50 (C): H 7.670 7.670 8.270 -0.600 RESID 51 (K): N 128.057 128.057 129.250 -1.193 RESID 51 (K): HA 4.598 4.598 4.368 0.230 RESID 51 (K): C 171.776 171.776 174.810 -3.034 RESID 51 (K): CA 54.036 54.036 55.429 -1.393 RESID 51 (K): CB 31.725 31.725 33.292 -1.567 RESID 51 (K): H 7.934 7.934 8.465 -0.531 RESID 52 (N): N 125.259 125.259 123.939 1.320 RESID 52 (N): HA 4.767 4.767 5.284 -0.517 RESID 52 (N): C 171.776 171.776 174.028 -2.252 RESID 52 (N): CA 52.250 52.250 49.887 2.363 RESID 52 (N): CB 39.520 39.520 40.426 -0.906 RESID 52 (N): H 9.076 9.076 8.479 0.597 RESID 53 (P): HA 4.463 4.463 4.127 0.336 RESID 53 (P): CA 63.131 63.131 63.891 -0.760 RESID 53 (P): CB 32.331 32.331 31.920 0.411 RESID 54 (H): N 121.186 121.186 118.190 2.996 RESID 54 (H): HA 4.514 4.514 4.094 0.420 RESID 54 (H): C 172.204 172.204 174.782 -2.578 RESID 54 (H): CA 56.304 56.304 56.924 -0.620 RESID 54 (H): CB 27.908 27.908 30.136 -2.228 RESID 54 (H): H 8.236 8.236 8.671 -0.435 RESID 55 (K): N 123.556 123.556 122.855 0.701 RESID 55 (K): HA 4.461 4.461 4.530 -0.069 RESID 55 (K): C 175.066 175.066 176.268 -1.202 RESID 55 (K): CA 55.320 55.320 54.121 1.199 RESID 55 (K): CB 34.106 34.106 34.597 -0.491 RESID 55 (K): H 8.470 8.470 8.328 0.142 RESID 56 (E): N 121.100 121.100 121.498 -0.398 RESID 56 (E): HA 4.351 4.351 4.146 0.205 RESID 56 (E): C 173.210 173.210 176.698 -3.488 RESID 56 (E): CA 56.363 56.363 56.948 -0.585 RESID 56 (E): CB 30.623 30.623 28.520 2.103 RESID 56 (E): H 8.523 8.523 8.460 0.063 RESID 57 (D): N 121.579 121.579 124.688 -3.109 RESID 57 (D): HA 4.669 4.669 4.400 0.269 RESID 57 (D): C 173.845 173.845 174.226 -0.381 RESID 57 (D): CA 54.291 54.291 55.308 -1.017 RESID 57 (D): CB 41.452 41.452 41.263 0.189 RESID 57 (D): H 8.396 8.396 8.321 0.075 RESID 58 (Y): N 120.844 120.844 124.092 -3.248 RESID 58 (Y): HA 4.517 4.517 4.786 -0.269 RESID 58 (Y): C 173.968 173.968 173.286 0.682 RESID 58 (Y): CA 57.796 57.796 57.895 -0.099 RESID 58 (Y): CB 38.958 38.958 39.305 -0.347 RESID 58 (Y): H 8.176 8.176 8.342 -0.166 N HA C CA CB H RESID 10 (P): ----- -0.089 ----- -0.316 -0.359 ----- RESID 11 (K): -1.453 -0.125 -1.206 0.670 -1.510 0.273 RESID 12 (P): ----- 0.030 -48.485 0.082 -0.083 ----- RESID 13 (K): -2.786 0.666 -2.355 -0.395 2.631 -0.038 RESID 14 (C): 5.711 0.588 -2.062 -0.838 5.413 1.458 RESID 15 (R): -4.210 -0.235 -0.054 -0.978 0.339 0.382 RESID 16 (C): 4.872 -0.381 -1.900 -0.373 5.506 -0.892 RESID 17 (G): -4.128 ----- -0.690 -0.808 ----- 0.238 RESID 18 (I): -1.505 -0.065 -2.551 0.810 0.269 -0.066 RESID 19 (S): 1.747 -0.156 -0.332 0.518 -0.825 0.621 RESID 20 (G): -1.731 ----- -0.778 0.197 ----- 0.128 RESID 21 (S): -7.027 -0.099 -0.033 -0.729 1.510 -0.272 RESID 22 (S): -1.772 0.415 1.147 -2.739 0.848 -0.323 RESID 23 (N): -0.210 0.164 0.566 -0.142 0.790 0.193 RESID 24 (T): -2.770 -0.133 -1.827 0.781 -0.325 0.230 RESID 25 (L): 2.736 -0.539 -3.418 0.105 -0.328 0.739 RESID 26 (T): -7.638 -0.464 -4.450 -0.890 -1.256 -1.026 RESID 27 (T): 0.907 0.045 -0.585 2.328 -3.271 -1.066 RESID 28 (C): 4.687 -0.471 -0.162 0.614 5.948 0.865 RESID 29 (R): -3.802 -0.669 3.580 -2.756 0.745 0.368 RESID 30 (N): -1.093 0.044 -1.238 -0.199 0.398 -0.322 RESID 31 (S): -1.678 -0.190 -0.273 0.066 0.763 0.104 RESID 32 (R): 1.004 -0.135 -1.060 0.638 -0.932 0.178 RESID 33 (C): 0.803 -0.280 -0.802 -0.134 3.715 -0.126 RESID 34 (P): ----- -0.113 ----- -0.225 0.926 ----- RESID 35 (C): 13.052 -0.743 -4.939 2.072 2.181 0.517 RESID 36 (Y): 2.576 -0.005 -5.179 0.831 -0.708 0.561 RESID 37 (K): -1.857 0.067 -4.026 0.260 0.430 0.252 RESID 38 (S): -2.653 0.203 -0.136 -1.259 0.151 0.078 RESID 39 (Y): 1.113 -0.032 2.489 -0.320 -0.071 0.195 RESID 40 (N): -0.362 0.092 1.562 -0.228 2.847 0.386 RESID 41 (S): 0.261 -0.316 -0.229 -0.200 0.292 0.290 RESID 42 (C): -7.023 1.069 -0.045 0.761 7.420 -0.430 RESID 43 (A): -2.446 -0.267 -3.816 2.676 -1.020 0.078 RESID 44 (G): 1.625 ----- -3.824 0.664 ----- 0.316 RESID 45 (C): 1.579 -0.523 -5.393 3.149 5.390 -0.239 RESID 46 (H): -1.352 0.364 -0.929 -0.938 0.407 -0.433 RESID 47 (C): 1.803 -0.181 1.490 -1.163 5.433 -0.462 RESID 48 (V): -5.026 -0.033 -2.080 -0.321 0.463 -0.504 RESID 49 (G): 2.124 ----- 0.542 0.768 ----- -0.011 RESID 50 (C): 0.509 -1.353 -1.185 5.541 5.561 -0.600 RESID 51 (K): -1.193 0.230 -3.034 -1.393 -1.567 -0.531 RESID 52 (N): 1.320 -0.517 -2.252 2.363 -0.906 0.597 RESID 53 (P): ----- 0.336 ----- -0.760 0.411 ----- RESID 54 (H): 2.996 0.420 -2.578 -0.620 -2.228 -0.435 RESID 55 (K): 0.701 -0.069 -1.202 1.199 -0.491 0.142 RESID 56 (E): -0.398 0.205 -3.488 -0.585 2.103 0.063 RESID 57 (D): -3.109 0.269 -0.381 -1.017 0.189 0.075 RESID 58 (Y): -3.248 -0.269 0.682 -0.099 -0.347 -0.166 DATA CS_STAT_INFO N RMS: 3.639 ppm Count: 45 Average Difference: 0.408 +/- 3.656 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 54 Average Difference: 0.031 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 7.525 ppm Count: 46 Average Difference: 2.324 +/- 7.237 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 50 Average Difference: -0.126 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 2.603 ppm Count: 46 Average Difference: -0.999 +/- 2.431 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 45 Average Difference: -0.031 +/- 0.495 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.746 0.037 RESID 9 (P): CA 61.807 61.807 62.244 -0.437 RESID 9 (P): CB 30.791 30.791 31.494 -0.703 RESID 10 (P): HA 4.403 4.403 4.530 -0.127 RESID 10 (P): CA 62.734 62.734 62.700 0.034 RESID 10 (P): CB 31.888 31.888 32.450 -0.562 RESID 11 (K): N 124.307 124.307 122.530 1.777 RESID 11 (K): HA 4.515 4.515 4.577 -0.062 RESID 11 (K): C 173.272 173.272 174.897 -1.625 RESID 11 (K): CA 54.281 54.281 54.303 -0.022 RESID 11 (K): CB 31.920 31.920 31.953 -0.033 RESID 11 (K): H 8.380 8.380 8.139 0.241 RESID 12 (P): HA 4.436 4.436 4.320 0.116 RESID 12 (P): C 127.380 127.380 175.694 -48.314 RESID 12 (P): CA 62.793 62.793 62.849 -0.056 RESID 12 (P): CB 32.082 32.082 32.158 -0.076 RESID 13 (K): N 118.851 118.851 118.858 -0.007 RESID 13 (K): HA 5.147 5.147 4.645 0.502 RESID 13 (K): C 173.408 173.408 175.598 -2.190 RESID 13 (K): CA 54.457 54.457 54.429 0.028 RESID 13 (K): CB 34.841 34.841 35.370 -0.529 RESID 13 (K): H 8.064 8.064 8.142 -0.078 RESID 14 (C): N 127.385 127.385 117.182 10.203 RESID 14 (C): HA 5.228 5.228 4.787 0.441 RESID 14 (C): C 173.408 173.408 174.457 -1.049 RESID 14 (C): CA 56.592 56.592 57.319 -0.727 RESID 14 (C): CB 34.861 34.861 31.492 3.369 RESID 14 (C): H 9.943 9.943 8.606 1.337 RESID 15 (R): N 117.940 117.940 120.215 -2.275 RESID 15 (R): HA 4.346 4.346 4.668 -0.322 RESID 15 (R): C 175.808 175.808 175.831 -0.023 RESID 15 (R): CA 54.371 54.371 55.133 -0.762 RESID 15 (R): CB 30.731 30.731 30.259 0.472 RESID 15 (R): H 8.835 8.835 8.545 0.290 RESID 16 (C): N 122.323 122.323 117.641 4.682 RESID 16 (C): HA 4.024 4.024 4.463 -0.439 RESID 16 (C): C 174.360 174.360 176.489 -2.129 RESID 16 (C): CA 60.239 60.239 61.243 -1.004 RESID 16 (C): CB 32.451 32.451 26.530 5.921 RESID 16 (C): H 7.433 7.433 8.302 -0.869 RESID 17 (G): N 108.065 108.065 113.573 -5.508 RESID 17 (G): C 174.518 174.518 175.302 -0.784 RESID 17 (G): CA 45.560 45.560 46.391 -0.831 RESID 17 (G): H 8.788 8.788 8.560 0.228 RESID 18 (I): N 118.990 118.990 121.313 -2.323 RESID 18 (I): HA 3.977 3.977 3.927 0.050 RESID 18 (I): C 173.820 173.820 177.172 -3.352 RESID 18 (I): CA 63.590 63.590 63.190 0.400 RESID 18 (I): CB 38.724 38.724 38.360 0.364 RESID 18 (I): H 7.557 7.557 7.655 -0.098 RESID 19 (S): N 116.128 116.128 115.241 0.887 RESID 19 (S): HA 4.510 4.510 4.313 0.197 RESID 19 (S): C 172.948 172.948 175.260 -2.312 RESID 19 (S): CA 58.200 58.200 59.694 -1.494 RESID 19 (S): CB 63.800 63.800 63.928 -0.128 RESID 19 (S): H 8.418 8.418 7.736 0.682 RESID 20 (G): N 110.984 110.984 109.045 1.939 RESID 20 (G): C 172.948 172.948 172.716 0.232 RESID 20 (G): CA 45.398 45.398 44.592 0.806 RESID 20 (G): H 8.243 8.243 8.018 0.225 RESID 21 (S): N 114.951 114.951 115.449 -0.498 RESID 21 (S): HA 4.535 4.535 4.812 -0.277 RESID 21 (S): C 175.376 175.376 175.142 0.234 RESID 21 (S): CA 57.930 57.930 57.245 0.685 RESID 21 (S): CB 64.080 64.080 63.930 0.150 RESID 21 (S): H 8.250 8.250 8.494 -0.244 RESID 22 (S): N 118.334 118.334 116.230 2.104 RESID 22 (S): HA 4.449 4.449 4.328 0.121 RESID 22 (S): C 174.863 174.863 174.806 0.057 RESID 22 (S): CA 57.767 57.767 59.858 -2.091 RESID 22 (S): CB 63.598 63.598 63.363 0.235 RESID 22 (S): H 8.427 8.427 8.207 0.220 RESID 23 (N): N 120.784 120.784 119.245 1.539 RESID 23 (N): HA 4.810 4.810 4.859 -0.049 RESID 23 (N): C 175.364 175.364 175.539 -0.175 RESID 23 (N): CA 53.174 53.174 52.868 0.306 RESID 23 (N): CB 38.467 38.467 39.864 -1.397 RESID 23 (N): H 8.453 8.453 7.952 0.501 RESID 24 (T): N 115.660 115.660 113.962 1.698 RESID 24 (T): HA 4.346 4.346 4.370 -0.024 RESID 24 (T): C 173.428 173.428 174.975 -1.547 RESID 24 (T): CA 62.126 62.126 64.079 -1.953 RESID 24 (T): CB 68.777 68.777 69.664 -0.887 RESID 24 (T): H 8.417 8.417 8.649 -0.232 RESID 25 (L): N 121.190 121.190 119.716 1.474 RESID 25 (L): HA 4.294 4.294 4.478 -0.184 RESID 25 (L): C 173.951 173.951 176.328 -2.377 RESID 25 (L): CA 56.248 56.248 55.926 0.322 RESID 25 (L): CB 42.307 42.307 42.539 -0.232 RESID 25 (L): H 8.218 8.218 7.915 0.303 RESID 26 (T): N 106.988 106.988 108.958 -1.970 RESID 26 (T): HA 4.230 4.230 4.233 -0.003 RESID 26 (T): C 171.429 171.429 175.638 -4.209 RESID 26 (T): CA 60.631 60.631 62.104 -1.473 RESID 26 (T): CB 68.296 68.296 68.387 -0.091 RESID 26 (T): H 7.791 7.791 7.987 -0.196 RESID 27 (T): N 121.441 121.441 119.238 2.203 RESID 27 (T): HA 3.976 3.976 3.984 -0.008 RESID 27 (T): C 175.121 175.121 176.019 -0.898 RESID 27 (T): CA 68.900 68.900 65.660 3.240 RESID 27 (T): CB 65.100 65.100 68.148 -3.048 RESID 27 (T): H 7.370 7.370 8.420 -1.050 RESID 28 (C): N 121.174 121.174 116.991 4.183 RESID 28 (C): HA 4.010 4.010 4.578 -0.568 RESID 28 (C): C 174.930 174.930 176.144 -1.214 RESID 28 (C): CA 59.809 59.809 58.763 1.046 RESID 28 (C): CB 31.757 31.757 26.284 5.473 RESID 28 (C): H 9.321 9.321 8.331 0.990 RESID 29 (R): N 115.643 115.643 119.042 -3.399 RESID 29 (R): HA 3.223 3.223 4.079 -0.856 RESID 29 (R): C 177.619 177.619 174.941 2.678 RESID 29 (R): CA 52.830 52.830 56.443 -3.613 RESID 29 (R): CB 31.268 31.268 30.351 0.917 RESID 29 (R): H 7.880 7.880 8.321 -0.441 RESID 30 (N): N 113.854 113.854 116.308 -2.454 RESID 30 (N): HA 4.586 4.586 4.603 -0.017 RESID 30 (N): C 174.972 174.972 175.735 -0.763 RESID 30 (N): CA 51.476 51.476 51.551 -0.075 RESID 30 (N): CB 41.353 41.353 40.415 0.938 RESID 30 (N): H 6.816 6.816 7.469 -0.653 RESID 31 (S): N 113.788 113.788 114.280 -0.492 RESID 31 (S): HA 4.172 4.172 4.414 -0.242 RESID 31 (S): C 174.820 174.820 174.670 0.150 RESID 31 (S): CA 61.080 61.080 61.138 -0.058 RESID 31 (S): CB 63.425 63.425 62.665 0.760 RESID 31 (S): H 8.873 8.873 8.725 0.148 RESID 32 (R): N 119.696 119.696 118.190 1.506 RESID 32 (R): HA 4.207 4.207 4.459 -0.252 RESID 32 (R): C 175.482 175.482 176.033 -0.551 RESID 32 (R): CA 57.018 57.018 54.612 2.406 RESID 32 (R): CB 29.732 29.732 29.882 -0.150 RESID 32 (R): H 8.104 8.104 8.057 0.047 RESID 33 (C): N 123.061 123.061 123.274 -0.213 RESID 33 (C): HA 4.687 4.687 5.008 -0.321 RESID 33 (C): C 173.064 173.064 173.977 -0.913 RESID 33 (C): CA 55.700 55.700 56.217 -0.517 RESID 33 (C): CB 31.954 31.954 28.317 3.637 RESID 33 (C): H 7.766 7.766 7.977 -0.211 RESID 34 (P): HA 4.292 4.292 4.331 -0.039 RESID 34 (P): CA 64.266 64.266 65.246 -0.980 RESID 34 (P): CB 32.158 32.158 31.559 0.599 RESID 35 (C): N 129.050 129.050 115.820 13.230 RESID 35 (C): HA 3.630 3.630 4.244 -0.614 RESID 35 (C): C 171.254 171.254 176.702 -5.448 RESID 35 (C): CA 62.585 62.585 63.308 -0.723 RESID 35 (C): CB 29.247 29.247 26.205 3.042 RESID 35 (C): H 8.368 8.368 7.939 0.429 RESID 36 (Y): N 124.364 124.364 122.091 2.273 RESID 36 (Y): HA 4.060 4.060 4.030 0.030 RESID 36 (Y): C 172.650 172.650 177.879 -5.229 RESID 36 (Y): CA 62.121 62.121 61.599 0.522 RESID 36 (Y): CB 37.921 37.921 38.313 -0.392 RESID 36 (Y): H 8.197 8.197 7.950 0.247 RESID 37 (K): N 117.214 117.214 117.544 -0.330 RESID 37 (K): HA 3.779 3.779 3.888 -0.109 RESID 37 (K): C 172.650 172.650 176.832 -4.182 RESID 37 (K): CA 58.396 58.396 58.180 0.216 RESID 37 (K): CB 32.632 32.632 32.427 0.205 RESID 37 (K): H 8.441 8.441 7.878 0.563 RESID 38 (S): N 109.671 109.671 113.561 -3.890 RESID 38 (S): HA 4.348 4.348 4.489 -0.141 RESID 38 (S): C 173.566 173.566 173.448 0.118 RESID 38 (S): CA 56.469 56.469 58.176 -1.707 RESID 38 (S): CB 63.461 63.461 63.856 -0.395 RESID 38 (S): H 7.180 7.180 7.439 -0.259 RESID 39 (Y): N 116.096 116.096 115.445 0.651 RESID 39 (Y): HA 3.087 3.087 3.639 -0.552 RESID 39 (Y): C 176.728 176.728 173.786 2.942 RESID 39 (Y): CA 58.616 58.616 59.357 -0.741 RESID 39 (Y): CB 34.550 34.550 34.845 -0.295 RESID 39 (Y): H 7.410 7.410 7.292 0.118 RESID 40 (N): N 116.549 116.549 116.692 -0.143 RESID 40 (N): HA 5.003 5.003 4.906 0.097 RESID 40 (N): C 176.083 176.083 174.008 2.075 RESID 40 (N): CA 52.144 52.144 52.431 -0.287 RESID 40 (N): CB 43.554 43.554 41.834 1.720 RESID 40 (N): H 8.257 8.257 7.864 0.393 RESID 41 (S): N 115.071 115.071 115.354 -0.283 RESID 41 (S): HA 4.477 4.477 5.235 -0.758 RESID 41 (S): C 174.850 174.850 174.919 -0.069 RESID 41 (S): CA 57.625 57.625 57.655 -0.030 RESID 41 (S): CB 65.000 65.000 65.112 -0.112 RESID 41 (S): H 8.720 8.720 8.544 0.176 RESID 42 (C): N 115.950 115.950 119.112 -3.162 RESID 42 (C): HA 5.680 5.680 4.859 0.821 RESID 42 (C): C 174.850 174.850 174.874 -0.024 RESID 42 (C): CA 59.784 59.784 57.826 1.958 RESID 42 (C): CB 31.948 31.948 25.895 6.053 RESID 42 (C): H 8.696 8.696 9.012 -0.316 RESID 43 (A): N 124.417 124.417 123.894 0.523 RESID 43 (A): HA 4.217 4.217 4.263 -0.046 RESID 43 (A): C 173.572 173.572 177.148 -3.576 RESID 43 (A): CA 54.329 54.329 52.813 1.516 RESID 43 (A): CB 17.835 17.835 18.279 -0.444 RESID 43 (A): H 8.002 8.002 7.636 0.366 RESID 44 (G): N 113.524 113.524 110.479 3.045 RESID 44 (G): C 170.263 170.263 174.854 -4.591 RESID 44 (G): CA 45.717 45.717 44.867 0.850 RESID 44 (G): H 8.932 8.932 8.519 0.413 RESID 45 (C): N 120.184 120.184 119.450 0.734 RESID 45 (C): HA 4.076 4.076 4.590 -0.514 RESID 45 (C): C 170.263 170.263 175.010 -4.747 RESID 45 (C): CA 61.886 61.886 58.887 2.999 RESID 45 (C): CB 33.622 33.622 28.655 4.967 RESID 45 (C): H 7.641 7.641 7.614 0.027 RESID 46 (H): N 118.156 118.156 117.330 0.826 RESID 46 (H): HA 5.050 5.050 4.736 0.314 RESID 46 (H): C 174.223 174.223 175.321 -1.098 RESID 46 (H): CA 54.489 54.489 55.479 -0.990 RESID 46 (H): CB 29.688 29.688 29.528 0.160 RESID 46 (H): H 8.234 8.234 8.456 -0.222 RESID 47 (C): N 118.354 118.354 117.843 0.511 RESID 47 (C): HA 4.822 4.822 4.878 -0.056 RESID 47 (C): C 176.296 176.296 174.572 1.724 RESID 47 (C): CA 55.596 55.596 57.626 -2.030 RESID 47 (C): CB 33.238 33.238 27.763 5.475 RESID 47 (C): H 7.403 7.403 7.990 -0.587 RESID 48 (V): N 118.968 118.968 123.802 -4.834 RESID 48 (V): HA 4.231 4.231 4.306 -0.075 RESID 48 (V): C 174.265 174.265 176.436 -2.171 RESID 48 (V): CA 61.231 61.231 61.568 -0.337 RESID 48 (V): CB 34.698 34.698 33.222 1.476 RESID 48 (V): H 8.205 8.205 8.961 -0.756 RESID 49 (G): N 115.726 115.726 114.726 1.000 RESID 49 (G): C 174.223 174.223 173.807 0.416 RESID 49 (G): CA 46.113 46.113 45.353 0.760 RESID 49 (G): H 8.634 8.634 8.674 -0.040 RESID 50 (C): N 119.917 119.917 119.715 0.202 RESID 50 (C): HA 3.157 3.157 4.477 -1.320 RESID 50 (C): C 173.428 173.428 174.869 -1.441 RESID 50 (C): CA 63.346 63.346 57.880 5.466 RESID 50 (C): CB 33.126 33.126 26.671 6.455 RESID 50 (C): H 7.670 7.670 8.325 -0.655 RESID 51 (K): N 128.057 128.057 130.346 -2.289 RESID 51 (K): HA 4.598 4.598 4.414 0.184 RESID 51 (K): C 171.776 171.776 174.893 -3.117 RESID 51 (K): CA 54.036 54.036 54.871 -0.835 RESID 51 (K): CB 31.725 31.725 32.260 -0.535 RESID 51 (K): H 7.934 7.934 8.386 -0.452 RESID 52 (N): N 125.259 125.259 122.492 2.767 RESID 52 (N): HA 4.767 4.767 5.135 -0.368 RESID 52 (N): C 171.776 171.776 174.120 -2.344 RESID 52 (N): CA 52.250 52.250 50.031 2.219 RESID 52 (N): CB 39.520 39.520 40.054 -0.534 RESID 52 (N): H 9.076 9.076 8.179 0.897 RESID 53 (P): HA 4.463 4.463 4.395 0.068 RESID 53 (P): CA 63.131 63.131 63.696 -0.565 RESID 53 (P): CB 32.331 32.331 32.012 0.319 RESID 54 (H): N 121.186 121.186 119.336 1.850 RESID 54 (H): HA 4.514 4.514 4.652 -0.138 RESID 54 (H): C 172.204 172.204 174.227 -2.023 RESID 54 (H): CA 56.304 56.304 55.837 0.467 RESID 54 (H): CB 27.908 27.908 31.267 -3.359 RESID 54 (H): H 8.236 8.236 8.268 -0.032 RESID 55 (K): N 123.556 123.556 122.621 0.935 RESID 55 (K): HA 4.461 4.461 4.461 0.000 RESID 55 (K): C 175.066 175.066 177.141 -2.075 RESID 55 (K): CA 55.320 55.320 54.788 0.533 RESID 55 (K): CB 34.106 34.106 33.767 0.339 RESID 55 (K): H 8.470 8.470 8.671 -0.201 RESID 56 (E): N 121.100 121.100 124.614 -3.514 RESID 56 (E): HA 4.351 4.351 4.105 0.246 RESID 56 (E): C 173.210 173.210 176.613 -3.403 RESID 56 (E): CA 56.363 56.363 57.367 -1.004 RESID 56 (E): CB 30.623 30.623 28.927 1.696 RESID 56 (E): H 8.523 8.523 8.787 -0.264 RESID 57 (D): N 121.579 121.579 126.309 -4.730 RESID 57 (D): HA 4.669 4.669 4.612 0.057 RESID 57 (D): C 173.845 173.845 175.187 -1.342 RESID 57 (D): CA 54.291 54.291 55.012 -0.721 RESID 57 (D): CB 41.452 41.452 40.422 1.030 RESID 57 (D): H 8.396 8.396 8.743 -0.347 RESID 58 (Y): N 120.844 120.844 124.384 -3.540 RESID 58 (Y): HA 4.517 4.517 4.719 -0.202 RESID 58 (Y): C 173.968 173.968 173.990 -0.022 RESID 58 (Y): CA 57.796 57.796 57.977 -0.181 RESID 58 (Y): CB 38.958 38.958 39.453 -0.495 RESID 58 (Y): H 8.176 8.176 8.330 -0.154 N HA C CA CB H RESID 10 (P): ----- -0.127 ----- 0.034 -0.562 ----- RESID 11 (K): 1.777 -0.062 -1.625 -0.022 -0.033 0.241 RESID 12 (P): ----- 0.116 -48.314 -0.056 -0.076 ----- RESID 13 (K): -0.007 0.502 -2.190 0.028 -0.529 -0.078 RESID 14 (C): 10.203 0.441 -1.049 -0.727 3.369 1.337 RESID 15 (R): -2.275 -0.322 -0.023 -0.762 0.472 0.290 RESID 16 (C): 4.682 -0.439 -2.129 -1.004 5.921 -0.869 RESID 17 (G): -5.508 ----- -0.784 -0.831 ----- 0.228 RESID 18 (I): -2.323 0.050 -3.352 0.400 0.364 -0.098 RESID 19 (S): 0.887 0.197 -2.312 -1.494 -0.128 0.682 RESID 20 (G): 1.939 ----- 0.232 0.806 ----- 0.225 RESID 21 (S): -0.498 -0.277 0.234 0.685 0.150 -0.244 RESID 22 (S): 2.104 0.121 0.057 -2.091 0.235 0.220 RESID 23 (N): 1.539 -0.049 -0.175 0.306 -1.397 0.501 RESID 24 (T): 1.698 -0.024 -1.547 -1.953 -0.887 -0.232 RESID 25 (L): 1.474 -0.184 -2.377 0.322 -0.232 0.303 RESID 26 (T): -1.970 -0.003 -4.209 -1.473 -0.091 -0.196 RESID 27 (T): 2.203 -0.008 -0.898 3.240 -3.048 -1.050 RESID 28 (C): 4.183 -0.568 -1.214 1.046 5.473 0.990 RESID 29 (R): -3.399 -0.856 2.678 -3.613 0.917 -0.441 RESID 30 (N): -2.454 -0.017 -0.763 -0.075 0.938 -0.653 RESID 31 (S): -0.492 -0.242 0.150 -0.058 0.760 0.148 RESID 32 (R): 1.506 -0.252 -0.551 2.406 -0.150 0.047 RESID 33 (C): -0.213 -0.321 -0.913 -0.517 3.637 -0.211 RESID 34 (P): ----- -0.039 ----- -0.980 0.599 ----- RESID 35 (C): 13.230 -0.614 -5.448 -0.723 3.042 0.429 RESID 36 (Y): 2.273 0.030 -5.229 0.522 -0.392 0.247 RESID 37 (K): -0.330 -0.109 -4.182 0.216 0.205 0.563 RESID 38 (S): -3.890 -0.141 0.118 -1.707 -0.395 -0.259 RESID 39 (Y): 0.651 -0.552 2.942 -0.741 -0.295 0.118 RESID 40 (N): -0.143 0.097 2.075 -0.287 1.720 0.393 RESID 41 (S): -0.283 -0.758 -0.069 -0.030 -0.112 0.176 RESID 42 (C): -3.162 0.821 -0.024 1.958 6.053 -0.316 RESID 43 (A): 0.523 -0.046 -3.576 1.516 -0.444 0.366 RESID 44 (G): 3.045 ----- -4.591 0.850 ----- 0.413 RESID 45 (C): 0.734 -0.514 -4.747 2.999 4.967 0.027 RESID 46 (H): 0.826 0.314 -1.098 -0.990 0.160 -0.222 RESID 47 (C): 0.511 -0.056 1.724 -2.030 5.475 -0.587 RESID 48 (V): -4.834 -0.075 -2.171 -0.337 1.476 -0.756 RESID 49 (G): 1.000 ----- 0.416 0.760 ----- -0.040 RESID 50 (C): 0.202 -1.320 -1.441 5.466 6.455 -0.655 RESID 51 (K): -2.289 0.184 -3.117 -0.835 -0.535 -0.452 RESID 52 (N): 2.767 -0.368 -2.344 2.219 -0.534 0.897 RESID 53 (P): ----- 0.068 ----- -0.565 0.319 ----- RESID 54 (H): 1.850 -0.138 -2.023 0.467 -3.359 -0.032 RESID 55 (K): 0.935 0.000 -2.075 0.533 0.339 -0.201 RESID 56 (E): -3.514 0.246 -3.403 -1.004 1.696 -0.264 RESID 57 (D): -4.730 0.057 -1.342 -0.721 1.030 -0.347 RESID 58 (Y): -3.540 -0.202 -0.022 -0.181 -0.495 -0.154 DATA CS_STAT_INFO N RMS: 3.461 ppm Count: 45 Average Difference: -0.375 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 54 Average Difference: 0.069 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 7.509 ppm Count: 46 Average Difference: 2.407 +/- 7.191 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 50 Average Difference: -0.011 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 2.424 ppm Count: 46 Average Difference: -0.899 +/- 2.275 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 45 Average Difference: -0.011 +/- 0.488 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.777 0.006 RESID 9 (P): CA 61.807 61.807 62.148 -0.341 RESID 9 (P): CB 30.791 30.791 31.696 -0.905 RESID 10 (P): HA 4.403 4.403 4.513 -0.110 RESID 10 (P): CA 62.734 62.734 62.946 -0.212 RESID 10 (P): CB 31.888 31.888 32.273 -0.385 RESID 11 (K): N 124.307 124.307 125.738 -1.431 RESID 11 (K): HA 4.515 4.515 4.629 -0.114 RESID 11 (K): C 173.272 173.272 175.021 -1.749 RESID 11 (K): CA 54.281 54.281 53.409 0.872 RESID 11 (K): CB 31.920 31.920 31.896 0.024 RESID 11 (K): H 8.380 8.380 8.160 0.220 RESID 12 (P): HA 4.436 4.436 4.350 0.086 RESID 12 (P): C 127.380 127.380 175.791 -48.411 RESID 12 (P): CA 62.793 62.793 62.885 -0.091 RESID 12 (P): CB 32.082 32.082 32.123 -0.041 RESID 13 (K): N 118.851 118.851 118.920 -0.069 RESID 13 (K): HA 5.147 5.147 4.728 0.419 RESID 13 (K): C 173.408 173.408 175.477 -2.069 RESID 13 (K): CA 54.457 54.457 54.134 0.323 RESID 13 (K): CB 34.841 34.841 35.121 -0.280 RESID 13 (K): H 8.064 8.064 8.161 -0.097 RESID 14 (C): N 127.385 127.385 117.820 9.565 RESID 14 (C): HA 5.228 5.228 4.879 0.349 RESID 14 (C): C 173.408 173.408 174.183 -0.775 RESID 14 (C): CA 56.592 56.592 57.387 -0.795 RESID 14 (C): CB 34.861 34.861 31.325 3.536 RESID 14 (C): H 9.943 9.943 8.609 1.334 RESID 15 (R): N 117.940 117.940 118.811 -0.871 RESID 15 (R): HA 4.346 4.346 4.768 -0.422 RESID 15 (R): C 175.808 175.808 176.373 -0.565 RESID 15 (R): CA 54.371 54.371 54.798 -0.427 RESID 15 (R): CB 30.731 30.731 29.869 0.862 RESID 15 (R): H 8.835 8.835 8.746 0.089 RESID 16 (C): N 122.323 122.323 117.623 4.700 RESID 16 (C): HA 4.024 4.024 4.329 -0.305 RESID 16 (C): C 174.360 174.360 176.141 -1.781 RESID 16 (C): CA 60.239 60.239 60.734 -0.495 RESID 16 (C): CB 32.451 32.451 26.286 6.165 RESID 16 (C): H 7.433 7.433 8.286 -0.853 RESID 17 (G): N 108.065 108.065 114.582 -6.517 RESID 17 (G): C 174.518 174.518 175.174 -0.656 RESID 17 (G): CA 45.560 45.560 46.321 -0.761 RESID 17 (G): H 8.788 8.788 8.831 -0.043 RESID 18 (I): N 118.990 118.990 121.657 -2.667 RESID 18 (I): HA 3.977 3.977 4.137 -0.160 RESID 18 (I): C 173.820 173.820 176.258 -2.438 RESID 18 (I): CA 63.590 63.590 63.225 0.365 RESID 18 (I): CB 38.724 38.724 38.933 -0.209 RESID 18 (I): H 7.557 7.557 7.704 -0.147 RESID 19 (S): N 116.128 116.128 116.005 0.123 RESID 19 (S): HA 4.510 4.510 4.692 -0.182 RESID 19 (S): C 172.948 172.948 173.397 -0.449 RESID 19 (S): CA 58.200 58.200 57.712 0.488 RESID 19 (S): CB 63.800 63.800 64.279 -0.479 RESID 19 (S): H 8.418 8.418 8.002 0.416 RESID 20 (G): N 110.984 110.984 111.421 -0.437 RESID 20 (G): C 172.948 172.948 173.229 -0.281 RESID 20 (G): CA 45.398 45.398 45.020 0.378 RESID 20 (G): H 8.243 8.243 8.193 0.050 RESID 21 (S): N 114.951 114.951 116.810 -1.859 RESID 21 (S): HA 4.535 4.535 4.462 0.073 RESID 21 (S): C 175.376 175.376 174.013 1.363 RESID 21 (S): CA 57.930 57.930 57.806 0.124 RESID 21 (S): CB 64.080 64.080 63.345 0.735 RESID 21 (S): H 8.250 8.250 8.190 0.060 RESID 22 (S): N 118.334 118.334 119.028 -0.694 RESID 22 (S): HA 4.449 4.449 4.529 -0.080 RESID 22 (S): C 174.863 174.863 172.732 2.131 RESID 22 (S): CA 57.767 57.767 57.469 0.298 RESID 22 (S): CB 63.598 63.598 63.768 -0.170 RESID 22 (S): H 8.427 8.427 8.178 0.249 RESID 23 (N): N 120.784 120.784 118.223 2.561 RESID 23 (N): HA 4.810 4.810 4.449 0.361 RESID 23 (N): C 175.364 175.364 175.740 -0.376 RESID 23 (N): CA 53.174 53.174 53.968 -0.794 RESID 23 (N): CB 38.467 38.467 38.853 -0.387 RESID 23 (N): H 8.453 8.453 8.112 0.341 RESID 24 (T): N 115.660 115.660 116.152 -0.492 RESID 24 (T): HA 4.346 4.346 4.177 0.169 RESID 24 (T): C 173.428 173.428 176.005 -2.577 RESID 24 (T): CA 62.126 62.126 64.940 -2.814 RESID 24 (T): CB 68.777 68.777 69.118 -0.341 RESID 24 (T): H 8.417 8.417 8.586 -0.169 RESID 25 (L): N 121.190 121.190 119.771 1.419 RESID 25 (L): HA 4.294 4.294 4.301 -0.007 RESID 25 (L): C 173.951 173.951 176.733 -2.782 RESID 25 (L): CA 56.248 56.248 56.309 -0.061 RESID 25 (L): CB 42.307 42.307 41.894 0.413 RESID 25 (L): H 8.218 8.218 7.744 0.474 RESID 26 (T): N 106.988 106.988 106.896 0.092 RESID 26 (T): HA 4.230 4.230 4.517 -0.287 RESID 26 (T): C 171.429 171.429 175.097 -3.668 RESID 26 (T): CA 60.631 60.631 60.938 -0.307 RESID 26 (T): CB 68.296 68.296 69.903 -1.607 RESID 26 (T): H 7.791 7.791 7.652 0.139 RESID 27 (T): N 121.441 121.441 119.416 2.025 RESID 27 (T): HA 3.976 3.976 4.017 -0.041 RESID 27 (T): C 175.121 175.121 176.119 -0.998 RESID 27 (T): CA 68.900 68.900 66.012 2.888 RESID 27 (T): CB 65.100 65.100 68.547 -3.447 RESID 27 (T): H 7.370 7.370 8.340 -0.970 RESID 28 (C): N 121.174 121.174 117.580 3.594 RESID 28 (C): HA 4.010 4.010 4.530 -0.520 RESID 28 (C): C 174.930 174.930 174.752 0.178 RESID 28 (C): CA 59.809 59.809 59.002 0.807 RESID 28 (C): CB 31.757 31.757 26.061 5.696 RESID 28 (C): H 9.321 9.321 8.154 1.167 RESID 29 (R): N 115.643 115.643 116.968 -1.325 RESID 29 (R): HA 3.223 3.223 3.886 -0.663 RESID 29 (R): C 177.619 177.619 174.029 3.590 RESID 29 (R): CA 52.830 52.830 55.768 -2.938 RESID 29 (R): CB 31.268 31.268 29.767 1.501 RESID 29 (R): H 7.880 7.880 8.055 -0.175 RESID 30 (N): N 113.854 113.854 115.913 -2.059 RESID 30 (N): HA 4.586 4.586 4.605 -0.019 RESID 30 (N): C 174.972 174.972 175.723 -0.751 RESID 30 (N): CA 51.476 51.476 51.492 -0.016 RESID 30 (N): CB 41.353 41.353 40.427 0.926 RESID 30 (N): H 6.816 6.816 7.318 -0.502 RESID 31 (S): N 113.788 113.788 113.597 0.191 RESID 31 (S): HA 4.172 4.172 4.422 -0.250 RESID 31 (S): C 174.820 174.820 174.822 -0.002 RESID 31 (S): CA 61.080 61.080 60.880 0.200 RESID 31 (S): CB 63.425 63.425 62.683 0.742 RESID 31 (S): H 8.873 8.873 8.724 0.149 RESID 32 (R): N 119.696 119.696 119.133 0.563 RESID 32 (R): HA 4.207 4.207 4.368 -0.161 RESID 32 (R): C 175.482 175.482 175.975 -0.493 RESID 32 (R): CA 57.018 57.018 56.499 0.519 RESID 32 (R): CB 29.732 29.732 30.813 -1.081 RESID 32 (R): H 8.104 8.104 8.176 -0.072 RESID 33 (C): N 123.061 123.061 122.488 0.573 RESID 33 (C): HA 4.687 4.687 4.925 -0.238 RESID 33 (C): C 173.064 173.064 173.586 -0.522 RESID 33 (C): CA 55.700 55.700 55.661 0.039 RESID 33 (C): CB 31.954 31.954 28.107 3.847 RESID 33 (C): H 7.766 7.766 7.642 0.124 RESID 34 (P): HA 4.292 4.292 4.323 -0.031 RESID 34 (P): CA 64.266 64.266 64.911 -0.645 RESID 34 (P): CB 32.158 32.158 31.511 0.647 RESID 35 (C): N 129.050 129.050 115.085 13.965 RESID 35 (C): HA 3.630 3.630 4.253 -0.623 RESID 35 (C): C 171.254 171.254 176.665 -5.411 RESID 35 (C): CA 62.585 62.585 62.707 -0.122 RESID 35 (C): CB 29.247 29.247 26.288 2.959 RESID 35 (C): H 8.368 8.368 7.927 0.441 RESID 36 (Y): N 124.364 124.364 121.720 2.644 RESID 36 (Y): HA 4.060 4.060 4.130 -0.070 RESID 36 (Y): C 172.650 172.650 178.156 -5.506 RESID 36 (Y): CA 62.121 62.121 61.464 0.657 RESID 36 (Y): CB 37.921 37.921 38.373 -0.452 RESID 36 (Y): H 8.197 8.197 7.838 0.359 RESID 37 (K): N 117.214 117.214 115.496 1.718 RESID 37 (K): HA 3.779 3.779 3.935 -0.156 RESID 37 (K): C 172.650 172.650 176.468 -3.818 RESID 37 (K): CA 58.396 58.396 57.101 1.295 RESID 37 (K): CB 32.632 32.632 32.028 0.605 RESID 37 (K): H 8.441 8.441 7.862 0.579 RESID 38 (S): N 109.671 109.671 111.825 -2.154 RESID 38 (S): HA 4.348 4.348 4.474 -0.126 RESID 38 (S): C 173.566 173.566 174.392 -0.826 RESID 38 (S): CA 56.469 56.469 58.055 -1.586 RESID 38 (S): CB 63.461 63.461 64.003 -0.542 RESID 38 (S): H 7.180 7.180 7.443 -0.263 RESID 39 (Y): N 116.096 116.096 115.537 0.559 RESID 39 (Y): HA 3.087 3.087 3.422 -0.335 RESID 39 (Y): C 176.728 176.728 173.760 2.968 RESID 39 (Y): CA 58.616 58.616 59.348 -0.732 RESID 39 (Y): CB 34.550 34.550 35.059 -0.509 RESID 39 (Y): H 7.410 7.410 7.367 0.043 RESID 40 (N): N 116.549 116.549 116.120 0.429 RESID 40 (N): HA 5.003 5.003 4.883 0.120 RESID 40 (N): C 176.083 176.083 174.334 1.749 RESID 40 (N): CA 52.144 52.144 52.474 -0.329 RESID 40 (N): CB 43.554 43.554 41.532 2.022 RESID 40 (N): H 8.257 8.257 7.675 0.582 RESID 41 (S): N 115.071 115.071 115.011 0.060 RESID 41 (S): HA 4.477 4.477 4.721 -0.244 RESID 41 (S): C 174.850 174.850 174.776 0.074 RESID 41 (S): CA 57.625 57.625 58.143 -0.518 RESID 41 (S): CB 65.000 65.000 64.480 0.520 RESID 41 (S): H 8.720 8.720 8.575 0.145 RESID 42 (C): N 115.950 115.950 121.537 -5.587 RESID 42 (C): HA 5.680 5.680 4.716 0.964 RESID 42 (C): C 174.850 174.850 174.594 0.256 RESID 42 (C): CA 59.784 59.784 58.444 1.339 RESID 42 (C): CB 31.948 31.948 24.852 7.096 RESID 42 (C): H 8.696 8.696 9.041 -0.345 RESID 43 (A): N 124.417 124.417 126.159 -1.742 RESID 43 (A): HA 4.217 4.217 4.490 -0.273 RESID 43 (A): C 173.572 173.572 176.966 -3.394 RESID 43 (A): CA 54.329 54.329 51.530 2.799 RESID 43 (A): CB 17.835 17.835 19.043 -1.208 RESID 43 (A): H 8.002 8.002 7.648 0.354 RESID 44 (G): N 113.524 113.524 111.164 2.360 RESID 44 (G): C 170.263 170.263 174.443 -4.180 RESID 44 (G): CA 45.717 45.717 44.651 1.066 RESID 44 (G): H 8.932 8.932 8.596 0.336 RESID 45 (C): N 120.184 120.184 118.291 1.893 RESID 45 (C): HA 4.076 4.076 4.855 -0.779 RESID 45 (C): C 170.263 170.263 175.062 -4.799 RESID 45 (C): CA 61.886 61.886 58.155 3.731 RESID 45 (C): CB 33.622 33.622 29.842 3.780 RESID 45 (C): H 7.641 7.641 7.845 -0.203 RESID 46 (H): N 118.156 118.156 117.785 0.371 RESID 46 (H): HA 5.050 5.050 4.751 0.299 RESID 46 (H): C 174.223 174.223 174.960 -0.737 RESID 46 (H): CA 54.489 54.489 55.358 -0.869 RESID 46 (H): CB 29.688 29.688 29.943 -0.255 RESID 46 (H): H 8.234 8.234 8.911 -0.677 RESID 47 (C): N 118.354 118.354 117.522 0.832 RESID 47 (C): HA 4.822 4.822 5.019 -0.197 RESID 47 (C): C 176.296 176.296 174.339 1.957 RESID 47 (C): CA 55.596 55.596 56.885 -1.289 RESID 47 (C): CB 33.238 33.238 28.282 4.956 RESID 47 (C): H 7.403 7.403 7.866 -0.463 RESID 48 (V): N 118.968 118.968 122.745 -3.777 RESID 48 (V): HA 4.231 4.231 4.292 -0.061 RESID 48 (V): C 174.265 174.265 176.398 -2.133 RESID 48 (V): CA 61.231 61.231 61.524 -0.293 RESID 48 (V): CB 34.698 34.698 34.244 0.454 RESID 48 (V): H 8.205 8.205 9.015 -0.810 RESID 49 (G): N 115.726 115.726 114.181 1.545 RESID 49 (G): C 174.223 174.223 174.011 0.212 RESID 49 (G): CA 46.113 46.113 45.253 0.860 RESID 49 (G): H 8.634 8.634 8.648 -0.014 RESID 50 (C): N 119.917 119.917 119.704 0.213 RESID 50 (C): HA 3.157 3.157 4.371 -1.214 RESID 50 (C): C 173.428 173.428 175.008 -1.580 RESID 50 (C): CA 63.346 63.346 58.352 4.994 RESID 50 (C): CB 33.126 33.126 26.271 6.855 RESID 50 (C): H 7.670 7.670 8.316 -0.646 RESID 51 (K): N 128.057 128.057 130.529 -2.472 RESID 51 (K): HA 4.598 4.598 4.402 0.196 RESID 51 (K): C 171.776 171.776 174.844 -3.068 RESID 51 (K): CA 54.036 54.036 54.581 -0.545 RESID 51 (K): CB 31.725 31.725 32.158 -0.433 RESID 51 (K): H 7.934 7.934 8.268 -0.334 RESID 52 (N): N 125.259 125.259 123.058 2.201 RESID 52 (N): HA 4.767 4.767 5.064 -0.296 RESID 52 (N): C 171.776 171.776 174.361 -2.585 RESID 52 (N): CA 52.250 52.250 49.731 2.519 RESID 52 (N): CB 39.520 39.520 39.885 -0.365 RESID 52 (N): H 9.076 9.076 8.211 0.865 RESID 53 (P): HA 4.463 4.463 4.295 0.168 RESID 53 (P): CA 63.131 63.131 64.314 -1.183 RESID 53 (P): CB 32.331 32.331 32.128 0.203 RESID 54 (H): N 121.186 121.186 117.442 3.744 RESID 54 (H): HA 4.514 4.514 4.645 -0.131 RESID 54 (H): C 172.204 172.204 174.436 -2.232 RESID 54 (H): CA 56.304 56.304 56.960 -0.656 RESID 54 (H): CB 27.908 27.908 30.930 -3.022 RESID 54 (H): H 8.236 8.236 8.675 -0.439 RESID 55 (K): N 123.556 123.556 119.047 4.509 RESID 55 (K): HA 4.461 4.461 4.575 -0.114 RESID 55 (K): C 175.066 175.066 175.407 -0.341 RESID 55 (K): CA 55.320 55.320 55.352 -0.032 RESID 55 (K): CB 34.106 34.106 34.432 -0.327 RESID 55 (K): H 8.470 8.470 8.452 0.018 RESID 56 (E): N 121.100 121.100 121.458 -0.358 RESID 56 (E): HA 4.351 4.351 4.348 0.003 RESID 56 (E): C 173.210 173.210 175.261 -2.051 RESID 56 (E): CA 56.363 56.363 56.972 -0.609 RESID 56 (E): CB 30.623 30.623 27.808 2.815 RESID 56 (E): H 8.523 8.523 8.634 -0.111 RESID 57 (D): N 121.579 121.579 123.459 -1.880 RESID 57 (D): HA 4.669 4.669 4.721 -0.052 RESID 57 (D): C 173.845 173.845 175.184 -1.339 RESID 57 (D): CA 54.291 54.291 53.735 0.556 RESID 57 (D): CB 41.452 41.452 42.766 -1.314 RESID 57 (D): H 8.396 8.396 8.043 0.353 RESID 58 (Y): N 120.844 120.844 125.666 -4.822 RESID 58 (Y): HA 4.517 4.517 4.545 -0.028 RESID 58 (Y): C 173.968 173.968 175.578 -1.610 RESID 58 (Y): CA 57.796 57.796 58.582 -0.786 RESID 58 (Y): CB 38.958 38.958 38.818 0.140 RESID 58 (Y): H 8.176 8.176 8.364 -0.188 N HA C CA CB H RESID 10 (P): ----- -0.110 ----- -0.212 -0.385 ----- RESID 11 (K): -1.431 -0.114 -1.749 0.872 0.024 0.220 RESID 12 (P): ----- 0.086 -48.411 -0.091 -0.041 ----- RESID 13 (K): -0.069 0.419 -2.069 0.323 -0.280 -0.097 RESID 14 (C): 9.565 0.349 -0.775 -0.795 3.536 1.334 RESID 15 (R): -0.871 -0.422 -0.565 -0.427 0.862 0.089 RESID 16 (C): 4.700 -0.305 -1.781 -0.495 6.165 -0.853 RESID 17 (G): -6.517 ----- -0.656 -0.761 ----- -0.043 RESID 18 (I): -2.667 -0.160 -2.438 0.365 -0.209 -0.147 RESID 19 (S): 0.123 -0.182 -0.449 0.488 -0.479 0.416 RESID 20 (G): -0.437 ----- -0.281 0.378 ----- 0.050 RESID 21 (S): -1.859 0.073 1.363 0.124 0.735 0.060 RESID 22 (S): -0.694 -0.080 2.131 0.298 -0.170 0.249 RESID 23 (N): 2.561 0.361 -0.376 -0.794 -0.387 0.341 RESID 24 (T): -0.492 0.169 -2.577 -2.814 -0.341 -0.169 RESID 25 (L): 1.419 -0.007 -2.782 -0.061 0.413 0.474 RESID 26 (T): 0.092 -0.287 -3.668 -0.307 -1.607 0.139 RESID 27 (T): 2.025 -0.041 -0.998 2.888 -3.447 -0.970 RESID 28 (C): 3.594 -0.520 0.178 0.807 5.696 1.167 RESID 29 (R): -1.325 -0.663 3.590 -2.938 1.501 -0.175 RESID 30 (N): -2.059 -0.019 -0.751 -0.016 0.926 -0.502 RESID 31 (S): 0.191 -0.250 -0.002 0.200 0.742 0.149 RESID 32 (R): 0.563 -0.161 -0.493 0.519 -1.081 -0.072 RESID 33 (C): 0.573 -0.238 -0.522 0.039 3.847 0.124 RESID 34 (P): ----- -0.031 ----- -0.645 0.647 ----- RESID 35 (C): 13.965 -0.623 -5.411 -0.122 2.959 0.441 RESID 36 (Y): 2.644 -0.070 -5.506 0.657 -0.452 0.359 RESID 37 (K): 1.718 -0.156 -3.818 1.295 0.605 0.579 RESID 38 (S): -2.154 -0.126 -0.826 -1.586 -0.542 -0.263 RESID 39 (Y): 0.559 -0.335 2.968 -0.732 -0.509 0.043 RESID 40 (N): 0.429 0.120 1.749 -0.329 2.022 0.582 RESID 41 (S): 0.060 -0.244 0.074 -0.518 0.520 0.145 RESID 42 (C): -5.587 0.964 0.256 1.339 7.096 -0.345 RESID 43 (A): -1.742 -0.273 -3.394 2.799 -1.208 0.354 RESID 44 (G): 2.360 ----- -4.180 1.066 ----- 0.336 RESID 45 (C): 1.893 -0.779 -4.799 3.731 3.780 -0.203 RESID 46 (H): 0.371 0.299 -0.737 -0.869 -0.255 -0.677 RESID 47 (C): 0.832 -0.197 1.957 -1.289 4.956 -0.463 RESID 48 (V): -3.777 -0.061 -2.133 -0.293 0.454 -0.810 RESID 49 (G): 1.545 ----- 0.212 0.860 ----- -0.014 RESID 50 (C): 0.213 -1.214 -1.580 4.994 6.855 -0.646 RESID 51 (K): -2.472 0.196 -3.068 -0.545 -0.433 -0.334 RESID 52 (N): 2.201 -0.296 -2.585 2.519 -0.365 0.865 RESID 53 (P): ----- 0.168 ----- -1.183 0.203 ----- RESID 54 (H): 3.744 -0.131 -2.232 -0.656 -3.022 -0.439 RESID 55 (K): 4.509 -0.114 -0.341 -0.032 -0.327 0.018 RESID 56 (E): -0.358 0.003 -2.051 -0.609 2.815 -0.111 RESID 57 (D): -1.880 -0.052 -1.339 0.556 -1.314 0.353 RESID 58 (Y): -4.822 -0.028 -1.610 -0.786 0.140 -0.188 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 45 Average Difference: -0.472 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 54 Average Difference: 0.058 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 7.505 ppm Count: 46 Average Difference: 2.228 +/- 7.246 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 50 Average Difference: -0.137 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 2.519 ppm Count: 46 Average Difference: -0.864 +/- 2.393 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 45 Average Difference: -0.030 +/- 0.483 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 9 (P): HA 4.783 4.783 4.717 0.066 RESID 9 (P): CA 61.807 61.807 62.312 -0.505 RESID 9 (P): CB 30.791 30.791 31.274 -0.483 RESID 10 (P): HA 4.403 4.403 4.574 -0.171 RESID 10 (P): CA 62.734 62.734 62.905 -0.171 RESID 10 (P): CB 31.888 31.888 32.740 -0.852 RESID 11 (K): N 124.307 124.307 120.697 3.610 RESID 11 (K): HA 4.515 4.515 4.819 -0.304 RESID 11 (K): C 173.272 173.272 174.169 -0.897 RESID 11 (K): CA 54.281 54.281 53.212 1.069 RESID 11 (K): CB 31.920 31.920 32.186 -0.266 RESID 11 (K): H 8.380 8.380 8.166 0.214 RESID 12 (P): HA 4.436 4.436 4.296 0.140 RESID 12 (P): C 127.380 127.380 175.658 -48.278 RESID 12 (P): CA 62.793 62.793 62.919 -0.126 RESID 12 (P): CB 32.082 32.082 31.859 0.223 RESID 13 (K): N 118.851 118.851 119.217 -0.366 RESID 13 (K): HA 5.147 5.147 4.628 0.519 RESID 13 (K): C 173.408 173.408 175.078 -1.670 RESID 13 (K): CA 54.457 54.457 54.182 0.275 RESID 13 (K): CB 34.841 34.841 34.564 0.277 RESID 13 (K): H 8.064 8.064 8.277 -0.213 RESID 14 (C): N 127.385 127.385 115.869 11.516 RESID 14 (C): HA 5.228 5.228 4.966 0.262 RESID 14 (C): C 173.408 173.408 174.019 -0.611 RESID 14 (C): CA 56.592 56.592 57.003 -0.411 RESID 14 (C): CB 34.861 34.861 31.519 3.342 RESID 14 (C): H 9.943 9.943 8.415 1.528 RESID 15 (R): N 117.940 117.940 118.578 -0.638 RESID 15 (R): HA 4.346 4.346 4.635 -0.289 RESID 15 (R): C 175.808 175.808 175.839 -0.031 RESID 15 (R): CA 54.371 54.371 55.414 -1.043 RESID 15 (R): CB 30.731 30.731 30.590 0.141 RESID 15 (R): H 8.835 8.835 8.689 0.146 RESID 16 (C): N 122.323 122.323 118.911 3.412 RESID 16 (C): HA 4.024 4.024 4.292 -0.268 RESID 16 (C): C 174.360 174.360 175.750 -1.390 RESID 16 (C): CA 60.239 60.239 60.868 -0.630 RESID 16 (C): CB 32.451 32.451 24.802 7.649 RESID 16 (C): H 7.433 7.433 8.483 -1.050 RESID 17 (G): N 108.065 108.065 114.965 -6.900 RESID 17 (G): C 174.518 174.518 175.625 -1.107 RESID 17 (G): CA 45.560 45.560 45.465 0.095 RESID 17 (G): H 8.788 8.788 8.458 0.330 RESID 18 (I): N 118.990 118.990 122.319 -3.329 RESID 18 (I): HA 3.977 3.977 3.933 0.044 RESID 18 (I): C 173.820 173.820 176.627 -2.807 RESID 18 (I): CA 63.590 63.590 63.213 0.377 RESID 18 (I): CB 38.724 38.724 37.553 1.171 RESID 18 (I): H 7.557 7.557 8.156 -0.599 RESID 19 (S): N 116.128 116.128 114.737 1.391 RESID 19 (S): HA 4.510 4.510 4.632 -0.122 RESID 19 (S): C 172.948 172.948 174.034 -1.086 RESID 19 (S): CA 58.200 58.200 57.711 0.489 RESID 19 (S): CB 63.800 63.800 62.968 0.832 RESID 19 (S): H 8.418 8.418 7.947 0.471 RESID 20 (G): N 110.984 110.984 113.098 -2.114 RESID 20 (G): C 172.948 172.948 174.416 -1.468 RESID 20 (G): CA 45.398 45.398 44.965 0.433 RESID 20 (G): H 8.243 8.243 8.365 -0.122 RESID 21 (S): N 114.951 114.951 116.763 -1.812 RESID 21 (S): HA 4.535 4.535 4.490 0.045 RESID 21 (S): C 175.376 175.376 174.780 0.596 RESID 21 (S): CA 57.930 57.930 60.090 -2.160 RESID 21 (S): CB 64.080 64.080 63.694 0.387 RESID 21 (S): H 8.250 8.250 8.348 -0.098 RESID 22 (S): N 118.334 118.334 118.348 -0.014 RESID 22 (S): HA 4.449 4.449 4.506 -0.057 RESID 22 (S): C 174.863 174.863 173.564 1.299 RESID 22 (S): CA 57.767 57.767 58.109 -0.342 RESID 22 (S): CB 63.598 63.598 63.059 0.539 RESID 22 (S): H 8.427 8.427 8.176 0.251 RESID 23 (N): N 120.784 120.784 122.281 -1.497 RESID 23 (N): HA 4.810 4.810 4.447 0.363 RESID 23 (N): C 175.364 175.364 174.569 0.795 RESID 23 (N): CA 53.174 53.174 53.909 -0.735 RESID 23 (N): CB 38.467 38.467 37.818 0.649 RESID 23 (N): H 8.453 8.453 8.972 -0.519 RESID 24 (T): N 115.660 115.660 112.193 3.467 RESID 24 (T): HA 4.346 4.346 4.488 -0.142 RESID 24 (T): C 173.428 173.428 175.005 -1.577 RESID 24 (T): CA 62.126 62.126 64.192 -2.066 RESID 24 (T): CB 68.777 68.777 69.764 -0.987 RESID 24 (T): H 8.417 8.417 8.533 -0.116 RESID 25 (L): N 121.190 121.190 118.103 3.087 RESID 25 (L): HA 4.294 4.294 4.451 -0.157 RESID 25 (L): C 173.951 173.951 177.164 -3.213 RESID 25 (L): CA 56.248 56.248 56.408 -0.160 RESID 25 (L): CB 42.307 42.307 42.645 -0.338 RESID 25 (L): H 8.218 8.218 7.963 0.255 RESID 26 (T): N 106.988 106.988 112.538 -5.550 RESID 26 (T): HA 4.230 4.230 4.380 -0.150 RESID 26 (T): C 171.429 171.429 175.225 -3.796 RESID 26 (T): CA 60.631 60.631 62.237 -1.606 RESID 26 (T): CB 68.296 68.296 68.295 0.001 RESID 26 (T): H 7.791 7.791 7.937 -0.146 RESID 27 (T): N 121.441 121.441 118.673 2.768 RESID 27 (T): HA 3.976 3.976 4.151 -0.175 RESID 27 (T): C 175.121 175.121 175.793 -0.672 RESID 27 (T): CA 68.900 68.900 65.497 3.403 RESID 27 (T): CB 65.100 65.100 68.327 -3.227 RESID 27 (T): H 7.370 7.370 8.396 -1.026 RESID 28 (C): N 121.174 121.174 118.729 2.445 RESID 28 (C): HA 4.010 4.010 4.577 -0.567 RESID 28 (C): C 174.930 174.930 174.923 0.007 RESID 28 (C): CA 59.809 59.809 59.368 0.441 RESID 28 (C): CB 31.757 31.757 26.459 5.298 RESID 28 (C): H 9.321 9.321 8.356 0.965 RESID 29 (R): N 115.643 115.643 117.628 -1.985 RESID 29 (R): HA 3.223 3.223 3.722 -0.499 RESID 29 (R): C 177.619 177.619 174.673 2.946 RESID 29 (R): CA 52.830 52.830 55.916 -3.086 RESID 29 (R): CB 31.268 31.268 30.096 1.172 RESID 29 (R): H 7.880 7.880 7.996 -0.116 RESID 30 (N): N 113.854 113.854 117.360 -3.506 RESID 30 (N): HA 4.586 4.586 4.634 -0.048 RESID 30 (N): C 174.972 174.972 175.437 -0.465 RESID 30 (N): CA 51.476 51.476 52.077 -0.601 RESID 30 (N): CB 41.353 41.353 39.316 2.037 RESID 30 (N): H 6.816 6.816 7.476 -0.660 RESID 31 (S): N 113.788 113.788 113.802 -0.014 RESID 31 (S): HA 4.172 4.172 4.429 -0.257 RESID 31 (S): C 174.820 174.820 174.980 -0.160 RESID 31 (S): CA 61.080 61.080 60.211 0.869 RESID 31 (S): CB 63.425 63.425 63.003 0.422 RESID 31 (S): H 8.873 8.873 8.687 0.186 RESID 32 (R): N 119.696 119.696 118.821 0.875 RESID 32 (R): HA 4.207 4.207 4.469 -0.262 RESID 32 (R): C 175.482 175.482 176.205 -0.723 RESID 32 (R): CA 57.018 57.018 55.695 1.323 RESID 32 (R): CB 29.732 29.732 30.911 -1.179 RESID 32 (R): H 8.104 8.104 7.997 0.107 RESID 33 (C): N 123.061 123.061 123.035 0.026 RESID 33 (C): HA 4.687 4.687 4.937 -0.250 RESID 33 (C): C 173.064 173.064 174.167 -1.103 RESID 33 (C): CA 55.700 55.700 56.171 -0.471 RESID 33 (C): CB 31.954 31.954 28.013 3.941 RESID 33 (C): H 7.766 7.766 7.818 -0.052 RESID 34 (P): HA 4.292 4.292 4.187 0.105 RESID 34 (P): CA 64.266 64.266 65.185 -0.919 RESID 34 (P): CB 32.158 32.158 31.619 0.539 RESID 35 (C): N 129.050 129.050 115.535 13.515 RESID 35 (C): HA 3.630 3.630 4.191 -0.561 RESID 35 (C): C 171.254 171.254 176.600 -5.346 RESID 35 (C): CA 62.585 62.585 63.107 -0.522 RESID 35 (C): CB 29.247 29.247 25.938 3.309 RESID 35 (C): H 8.368 8.368 8.046 0.322 RESID 36 (Y): N 124.364 124.364 121.419 2.945 RESID 36 (Y): HA 4.060 4.060 4.032 0.028 RESID 36 (Y): C 172.650 172.650 177.371 -4.721 RESID 36 (Y): CA 62.121 62.121 61.442 0.679 RESID 36 (Y): CB 37.921 37.921 38.315 -0.394 RESID 36 (Y): H 8.197 8.197 7.815 0.382 RESID 37 (K): N 117.214 117.214 116.825 0.389 RESID 37 (K): HA 3.779 3.779 3.710 0.069 RESID 37 (K): C 172.650 172.650 177.795 -5.145 RESID 37 (K): CA 58.396 58.396 57.722 0.674 RESID 37 (K): CB 32.632 32.632 31.958 0.674 RESID 37 (K): H 8.441 8.441 7.630 0.810 RESID 38 (S): N 109.671 109.671 112.808 -3.137 RESID 38 (S): HA 4.348 4.348 4.113 0.235 RESID 38 (S): C 173.566 173.566 173.843 -0.277 RESID 38 (S): CA 56.469 56.469 58.273 -1.804 RESID 38 (S): CB 63.461 63.461 63.493 -0.032 RESID 38 (S): H 7.180 7.180 7.327 -0.147 RESID 39 (Y): N 116.096 116.096 114.220 1.876 RESID 39 (Y): HA 3.087 3.087 3.261 -0.174 RESID 39 (Y): C 176.728 176.728 174.457 2.271 RESID 39 (Y): CA 58.616 58.616 58.972 -0.356 RESID 39 (Y): CB 34.550 34.550 34.665 -0.115 RESID 39 (Y): H 7.410 7.410 6.957 0.453 RESID 40 (N): N 116.549 116.549 117.329 -0.780 RESID 40 (N): HA 5.003 5.003 4.970 0.033 RESID 40 (N): C 176.083 176.083 174.429 1.654 RESID 40 (N): CA 52.144 52.144 52.557 -0.413 RESID 40 (N): CB 43.554 43.554 41.538 2.016 RESID 40 (N): H 8.257 8.257 7.976 0.281 RESID 41 (S): N 115.071 115.071 113.831 1.240 RESID 41 (S): HA 4.477 4.477 5.069 -0.592 RESID 41 (S): C 174.850 174.850 175.380 -0.530 RESID 41 (S): CA 57.625 57.625 57.444 0.181 RESID 41 (S): CB 65.000 65.000 64.991 0.009 RESID 41 (S): H 8.720 8.720 8.340 0.380 RESID 42 (C): N 115.950 115.950 122.384 -6.434 RESID 42 (C): HA 5.680 5.680 4.651 1.029 RESID 42 (C): C 174.850 174.850 175.114 -0.264 RESID 42 (C): CA 59.784 59.784 58.214 1.570 RESID 42 (C): CB 31.948 31.948 24.551 7.397 RESID 42 (C): H 8.696 8.696 9.012 -0.316 RESID 43 (A): N 124.417 124.417 126.746 -2.329 RESID 43 (A): HA 4.217 4.217 4.525 -0.308 RESID 43 (A): C 173.572 173.572 176.842 -3.270 RESID 43 (A): CA 54.329 54.329 51.494 2.835 RESID 43 (A): CB 17.835 17.835 19.914 -2.079 RESID 43 (A): H 8.002 8.002 7.575 0.427 RESID 44 (G): N 113.524 113.524 111.273 2.251 RESID 44 (G): C 170.263 170.263 174.722 -4.459 RESID 44 (G): CA 45.717 45.717 44.681 1.036 RESID 44 (G): H 8.932 8.932 8.658 0.274 RESID 45 (C): N 120.184 120.184 118.329 1.855 RESID 45 (C): HA 4.076 4.076 4.537 -0.461 RESID 45 (C): C 170.263 170.263 174.370 -4.107 RESID 45 (C): CA 61.886 61.886 58.372 3.514 RESID 45 (C): CB 33.622 33.622 29.198 4.424 RESID 45 (C): H 7.641 7.641 7.778 -0.137 RESID 46 (H): N 118.156 118.156 120.253 -2.097 RESID 46 (H): HA 5.050 5.050 4.751 0.299 RESID 46 (H): C 174.223 174.223 174.834 -0.611 RESID 46 (H): CA 54.489 54.489 55.821 -1.332 RESID 46 (H): CB 29.688 29.688 30.354 -0.666 RESID 46 (H): H 8.234 8.234 9.048 -0.814 RESID 47 (C): N 118.354 118.354 116.774 1.580 RESID 47 (C): HA 4.822 4.822 4.754 0.068 RESID 47 (C): C 176.296 176.296 174.397 1.899 RESID 47 (C): CA 55.596 55.596 55.997 -0.401 RESID 47 (C): CB 33.238 33.238 28.453 4.785 RESID 47 (C): H 7.403 7.403 7.864 -0.461 RESID 48 (V): N 118.968 118.968 123.721 -4.753 RESID 48 (V): HA 4.231 4.231 4.249 -0.018 RESID 48 (V): C 174.265 174.265 175.989 -1.724 RESID 48 (V): CA 61.231 61.231 61.659 -0.428 RESID 48 (V): CB 34.698 34.698 33.857 0.841 RESID 48 (V): H 8.205 8.205 8.442 -0.237 RESID 49 (G): N 115.726 115.726 114.581 1.145 RESID 49 (G): C 174.223 174.223 173.706 0.517 RESID 49 (G): CA 46.113 46.113 44.937 1.176 RESID 49 (G): H 8.634 8.634 8.620 0.014 RESID 50 (C): N 119.917 119.917 120.213 -0.296 RESID 50 (C): HA 3.157 3.157 4.472 -1.315 RESID 50 (C): C 173.428 173.428 174.938 -1.510 RESID 50 (C): CA 63.346 63.346 57.848 5.498 RESID 50 (C): CB 33.126 33.126 26.416 6.710 RESID 50 (C): H 7.670 7.670 8.286 -0.616 RESID 51 (K): N 128.057 128.057 130.490 -2.433 RESID 51 (K): HA 4.598 4.598 4.361 0.237 RESID 51 (K): C 171.776 171.776 174.781 -3.005 RESID 51 (K): CA 54.036 54.036 55.371 -1.335 RESID 51 (K): CB 31.725 31.725 32.787 -1.062 RESID 51 (K): H 7.934 7.934 8.337 -0.403 RESID 52 (N): N 125.259 125.259 123.168 2.091 RESID 52 (N): HA 4.767 4.767 5.111 -0.344 RESID 52 (N): C 171.776 171.776 174.293 -2.517 RESID 52 (N): CA 52.250 52.250 49.855 2.395 RESID 52 (N): CB 39.520 39.520 39.795 -0.275 RESID 52 (N): H 9.076 9.076 8.211 0.865 RESID 53 (P): HA 4.463 4.463 4.366 0.097 RESID 53 (P): CA 63.131 63.131 63.732 -0.601 RESID 53 (P): CB 32.331 32.331 32.162 0.169 RESID 54 (H): N 121.186 121.186 119.743 1.443 RESID 54 (H): HA 4.514 4.514 4.585 -0.071 RESID 54 (H): C 172.204 172.204 174.259 -2.055 RESID 54 (H): CA 56.304 56.304 56.167 0.137 RESID 54 (H): CB 27.908 27.908 29.394 -1.486 RESID 54 (H): H 8.236 8.236 8.366 -0.130 RESID 55 (K): N 123.556 123.556 124.450 -0.894 RESID 55 (K): HA 4.461 4.461 4.649 -0.188 RESID 55 (K): C 175.066 175.066 176.689 -1.623 RESID 55 (K): CA 55.320 55.320 54.214 1.106 RESID 55 (K): CB 34.106 34.106 34.251 -0.145 RESID 55 (K): H 8.470 8.470 8.184 0.286 RESID 56 (E): N 121.100 121.100 121.093 0.007 RESID 56 (E): HA 4.351 4.351 4.379 -0.028 RESID 56 (E): C 173.210 173.210 175.695 -2.485 RESID 56 (E): CA 56.363 56.363 56.738 -0.375 RESID 56 (E): CB 30.623 30.623 28.407 2.216 RESID 56 (E): H 8.523 8.523 8.828 -0.305 RESID 57 (D): N 121.579 121.579 123.109 -1.530 RESID 57 (D): HA 4.669 4.669 4.618 0.051 RESID 57 (D): C 173.845 173.845 175.435 -1.590 RESID 57 (D): CA 54.291 54.291 54.567 -0.276 RESID 57 (D): CB 41.452 41.452 41.935 -0.483 RESID 57 (D): H 8.396 8.396 8.330 0.066 RESID 58 (Y): N 120.844 120.844 123.550 -2.706 RESID 58 (Y): HA 4.517 4.517 4.409 0.108 RESID 58 (Y): C 173.968 173.968 174.426 -0.458 RESID 58 (Y): CA 57.796 57.796 58.767 -0.971 RESID 58 (Y): CB 38.958 38.958 37.903 1.055 RESID 58 (Y): H 8.176 8.176 8.072 0.104 N HA C CA CB H RESID 10 (P): ----- -0.171 ----- -0.171 -0.852 ----- RESID 11 (K): 3.610 -0.304 -0.897 1.069 -0.266 0.214 RESID 12 (P): ----- 0.140 -48.278 -0.126 0.223 ----- RESID 13 (K): -0.366 0.519 -1.670 0.275 0.277 -0.213 RESID 14 (C): 11.516 0.262 -0.611 -0.411 3.342 1.528 RESID 15 (R): -0.638 -0.289 -0.031 -1.043 0.141 0.146 RESID 16 (C): 3.412 -0.268 -1.390 -0.630 7.649 -1.050 RESID 17 (G): -6.900 ----- -1.107 0.095 ----- 0.330 RESID 18 (I): -3.329 0.044 -2.807 0.377 1.171 -0.599 RESID 19 (S): 1.391 -0.122 -1.086 0.489 0.832 0.471 RESID 20 (G): -2.114 ----- -1.468 0.433 ----- -0.122 RESID 21 (S): -1.812 0.045 0.596 -2.160 0.387 -0.098 RESID 22 (S): -0.014 -0.057 1.299 -0.342 0.539 0.251 RESID 23 (N): -1.497 0.363 0.795 -0.735 0.649 -0.519 RESID 24 (T): 3.467 -0.142 -1.577 -2.066 -0.987 -0.116 RESID 25 (L): 3.087 -0.157 -3.213 -0.160 -0.338 0.255 RESID 26 (T): -5.550 -0.150 -3.796 -1.606 0.001 -0.146 RESID 27 (T): 2.768 -0.175 -0.672 3.403 -3.227 -1.026 RESID 28 (C): 2.445 -0.567 0.007 0.441 5.298 0.965 RESID 29 (R): -1.985 -0.499 2.946 -3.086 1.172 -0.116 RESID 30 (N): -3.506 -0.048 -0.465 -0.601 2.037 -0.660 RESID 31 (S): -0.014 -0.257 -0.160 0.869 0.422 0.186 RESID 32 (R): 0.875 -0.262 -0.723 1.323 -1.179 0.107 RESID 33 (C): 0.026 -0.250 -1.103 -0.471 3.941 -0.052 RESID 34 (P): ----- 0.105 ----- -0.919 0.539 ----- RESID 35 (C): 13.515 -0.561 -5.346 -0.522 3.309 0.322 RESID 36 (Y): 2.945 0.028 -4.721 0.679 -0.394 0.382 RESID 37 (K): 0.389 0.069 -5.145 0.674 0.674 0.810 RESID 38 (S): -3.137 0.235 -0.277 -1.804 -0.032 -0.147 RESID 39 (Y): 1.876 -0.174 2.271 -0.356 -0.115 0.453 RESID 40 (N): -0.780 0.033 1.654 -0.413 2.016 0.281 RESID 41 (S): 1.240 -0.592 -0.530 0.181 0.009 0.380 RESID 42 (C): -6.434 1.029 -0.264 1.570 7.397 -0.316 RESID 43 (A): -2.329 -0.308 -3.270 2.835 -2.079 0.427 RESID 44 (G): 2.251 ----- -4.459 1.036 ----- 0.274 RESID 45 (C): 1.855 -0.461 -4.107 3.514 4.424 -0.137 RESID 46 (H): -2.097 0.299 -0.611 -1.332 -0.666 -0.814 RESID 47 (C): 1.580 0.068 1.899 -0.401 4.785 -0.461 RESID 48 (V): -4.753 -0.018 -1.724 -0.428 0.841 -0.237 RESID 49 (G): 1.145 ----- 0.517 1.176 ----- 0.014 RESID 50 (C): -0.296 -1.315 -1.510 5.498 6.710 -0.616 RESID 51 (K): -2.433 0.237 -3.005 -1.335 -1.062 -0.403 RESID 52 (N): 2.091 -0.344 -2.517 2.395 -0.275 0.865 RESID 53 (P): ----- 0.097 ----- -0.601 0.169 ----- RESID 54 (H): 1.443 -0.071 -2.055 0.137 -1.486 -0.130 RESID 55 (K): -0.894 -0.188 -1.623 1.106 -0.145 0.286 RESID 56 (E): 0.007 -0.028 -2.485 -0.375 2.216 -0.305 RESID 57 (D): -1.530 0.051 -1.590 -0.276 -0.483 0.066 RESID 58 (Y): -2.706 0.108 -0.458 -0.971 1.055 0.104 DATA CS_STAT_INFO N RMS: 3.734 ppm Count: 45 Average Difference: -0.174 +/- 3.772 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 54 Average Difference: 0.069 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 7.466 ppm Count: 46 Average Difference: 2.278 +/- 7.188 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 50 Average Difference: -0.115 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 2.593 ppm Count: 46 Average Difference: -1.047 +/- 2.398 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 45 Average Difference: -0.019 +/- 0.507 ppm