For BMRB entry 18237: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.718 0.752 RESID 2 (Y): C 176.535 176.535 174.928 1.607 RESID 2 (Y): CA 55.995 55.995 58.202 -2.207 RESID 2 (Y): CB 37.313 37.313 40.929 -3.616 RESID 2 (Y): H 7.951 7.951 8.219 -0.268 RESID 3 (I): N 118.307 118.307 118.496 -0.189 RESID 3 (I): CA 58.968 58.968 59.554 -0.586 RESID 3 (I): CB 38.074 38.074 38.234 -0.160 RESID 3 (I): H 8.381 8.381 8.118 0.263 RESID 5 (E): N 118.785 118.785 123.134 -4.349 RESID 5 (E): HA 4.255 4.255 4.265 -0.010 RESID 5 (E): C 176.267 176.267 173.736 2.531 RESID 5 (E): CA 55.959 55.959 57.169 -1.210 RESID 5 (E): CB 30.034 30.034 31.058 -1.024 RESID 5 (E): H 7.710 7.710 8.717 -1.007 RESID 6 (A): N 131.546 131.546 126.213 5.333 RESID 6 (A): HA 3.575 3.575 3.698 -0.123 RESID 6 (A): CA 50.959 50.959 49.101 1.858 RESID 6 (A): CB 14.389 14.389 19.057 -4.668 RESID 6 (A): H 8.338 8.338 7.923 0.415 RESID 8 (R): N 126.915 126.915 121.598 5.317 RESID 8 (R): HA 4.070 4.070 4.523 -0.453 RESID 8 (R): C 175.110 175.110 175.375 -0.265 RESID 8 (R): CA 54.699 54.699 56.117 -1.418 RESID 8 (R): CB 28.078 28.078 31.183 -3.105 RESID 8 (R): H 8.725 8.725 8.440 0.285 RESID 9 (D): N 123.653 123.653 124.403 -0.750 RESID 9 (D): C 178.015 178.015 177.267 0.748 RESID 9 (D): CA 52.747 52.747 54.273 -1.526 RESID 9 (D): CB 40.844 40.844 41.324 -0.480 RESID 9 (D): H 8.432 8.432 8.586 -0.154 RESID 10 (G): N 111.908 111.908 108.099 3.809 RESID 10 (G): C 174.822 174.822 174.831 -0.009 RESID 10 (G): CA 45.244 45.244 45.092 0.152 RESID 10 (G): H 9.727 9.727 8.605 1.122 RESID 11 (Q): N 118.395 118.395 119.053 -0.658 RESID 11 (Q): C 174.711 174.711 174.025 0.686 RESID 11 (Q): CA 53.398 53.398 54.789 -1.391 RESID 11 (Q): CB 30.306 30.306 29.725 0.581 RESID 11 (Q): H 8.416 8.416 7.727 0.689 RESID 12 (A): N 121.020 121.020 123.125 -2.105 RESID 12 (A): HA 4.943 4.943 4.210 0.733 RESID 12 (A): C 177.990 177.990 175.239 2.751 RESID 12 (A): CA 50.511 50.511 50.945 -0.434 RESID 12 (A): CB 20.147 20.147 20.720 -0.573 RESID 12 (A): H 7.933 7.933 8.126 -0.193 RESID 13 (Y): N 121.755 121.755 119.844 1.911 RESID 13 (Y): C 175.519 175.519 174.843 0.676 RESID 13 (Y): CA 59.090 59.090 56.193 2.897 RESID 13 (Y): CB 43.180 43.180 41.192 1.988 RESID 13 (Y): H 9.575 9.575 8.216 1.359 RESID 14 (V): N 112.251 112.251 120.512 -8.261 RESID 14 (V): C 174.074 174.074 174.767 -0.693 RESID 14 (V): CA 59.090 59.090 59.373 -0.283 RESID 14 (V): CB 32.750 32.750 34.968 -2.218 RESID 14 (V): H 9.659 9.659 9.023 0.636 RESID 15 (R): N 124.657 124.657 123.207 1.450 RESID 15 (R): C 174.948 174.948 175.238 -0.290 RESID 15 (R): CA 53.520 53.520 55.816 -2.296 RESID 15 (R): CB 32.533 32.533 30.182 2.351 RESID 15 (R): H 8.503 8.503 8.523 -0.020 RESID 16 (K): N 128.240 128.240 125.568 2.672 RESID 16 (K): C 175.974 175.974 175.483 0.491 RESID 16 (K): CA 55.776 55.776 55.552 0.224 RESID 16 (K): CB 36.553 36.553 35.390 1.163 RESID 16 (K): H 9.052 9.052 8.582 0.470 RESID 17 (D): N 130.562 130.562 126.846 3.716 RESID 17 (D): C 175.822 175.822 176.300 -0.478 RESID 17 (D): CA 56.447 56.447 54.789 1.658 RESID 17 (D): CB 40.192 40.192 39.506 0.686 RESID 17 (D): H 10.886 10.886 9.094 1.792 RESID 18 (G): N 104.754 104.754 106.436 -1.682 RESID 18 (G): C 173.104 173.104 173.483 -0.379 RESID 18 (G): CA 45.244 45.244 45.339 -0.095 RESID 18 (G): H 9.353 9.353 8.104 1.249 RESID 19 (E): N 117.501 117.501 118.028 -0.527 RESID 19 (E): HA 4.648 4.648 4.233 0.415 RESID 19 (E): C 176.166 176.166 174.645 1.521 RESID 19 (E): CA 53.865 53.865 54.571 -0.706 RESID 19 (E): CB 33.130 33.130 33.874 -0.744 RESID 19 (E): H 7.813 7.813 7.953 -0.140 RESID 20 (W): N 122.768 122.768 121.927 0.841 RESID 20 (W): HA 4.667 4.667 5.536 -0.869 RESID 20 (W): C 176.302 176.302 176.732 -0.430 RESID 20 (W): CA 55.878 55.878 56.010 -0.132 RESID 20 (W): CB 29.545 29.545 29.995 -0.450 RESID 20 (W): H 9.094 9.094 8.164 0.930 RESID 21 (V): N 123.071 123.071 124.225 -1.154 RESID 21 (V): HA 4.985 4.985 4.530 0.455 RESID 21 (V): C 175.640 175.640 175.896 -0.256 RESID 21 (V): CA 59.537 59.537 60.755 -1.218 RESID 21 (V): CB 34.651 34.651 35.347 -0.696 RESID 21 (V): H 9.868 9.868 8.632 1.236 RESID 22 (L): N 127.193 127.193 128.686 -1.493 RESID 22 (L): HA 4.422 4.422 4.474 -0.052 RESID 22 (L): C 179.268 179.268 178.782 0.486 RESID 22 (L): CA 55.634 55.634 55.898 -0.264 RESID 22 (L): CB 41.279 41.279 41.590 -0.311 RESID 22 (L): H 8.812 8.812 8.984 -0.172 RESID 23 (L): N 126.386 126.386 128.331 -1.945 RESID 23 (L): C 178.844 178.844 178.524 0.320 RESID 23 (L): CA 57.403 57.403 58.224 -0.821 RESID 23 (L): CB 41.061 41.061 42.136 -1.075 RESID 23 (L): H 8.562 8.562 8.192 0.370 RESID 24 (S): N 113.100 113.100 114.324 -1.224 RESID 24 (S): HA 4.621 4.621 4.097 0.524 RESID 24 (S): C 176.676 176.676 176.323 0.353 RESID 24 (S): CA 60.960 60.960 61.730 -0.770 RESID 24 (S): CB 61.650 61.650 62.718 -1.068 RESID 24 (S): H 9.098 9.098 8.648 0.450 RESID 25 (T): N 116.715 116.715 117.901 -1.186 RESID 25 (T): HA 3.915 3.915 4.085 -0.170 RESID 25 (T): CA 64.599 64.599 65.873 -1.274 RESID 25 (T): CB 68.657 68.657 68.981 -0.325 RESID 25 (T): H 7.238 7.238 8.238 -1.000 RESID 26 (F): N 118.488 118.488 119.908 -1.420 RESID 26 (F): HA 4.110 4.110 4.435 -0.325 RESID 26 (F): C 176.181 176.181 176.648 -0.467 RESID 26 (F): CA 58.627 58.627 60.194 -1.567 RESID 26 (F): CB 39.793 39.793 39.587 0.207 RESID 26 (F): H 7.945 7.945 8.384 -0.439 RESID 27 (L): N 118.525 118.525 120.421 -1.896 RESID 27 (L): HA 4.523 4.523 4.317 0.206 RESID 27 (L): C 177.752 177.752 177.651 0.101 RESID 27 (L): CA 54.679 54.679 56.054 -1.375 RESID 27 (L): CB 41.333 41.333 42.944 -1.611 RESID 27 (L): H 7.290 7.290 7.669 -0.379 RESID 28 (G): N 108.823 108.823 105.964 2.859 RESID 28 (G): C 174.630 174.630 174.139 0.491 RESID 28 (G): CA 45.374 45.374 44.805 0.569 RESID 28 (G): H 8.242 8.242 7.782 0.460 RESID 29 (S): N 116.210 116.210 116.145 0.065 RESID 29 (S): HA 4.626 4.626 4.560 0.066 RESID 29 (S): C 175.312 175.312 175.133 0.179 RESID 29 (S): CA 57.992 57.992 58.666 -0.673 RESID 29 (S): CB 63.605 63.605 64.464 -0.859 RESID 29 (S): H 8.310 8.310 7.510 0.800 RESID 30 (S): N 118.892 118.892 115.345 3.547 RESID 30 (S): HA 4.597 4.597 4.367 0.230 RESID 30 (S): C 175.479 175.479 174.415 1.064 RESID 30 (S): CA 58.582 58.582 58.548 0.034 RESID 30 (S): CB 63.605 63.605 61.921 1.684 RESID 30 (S): H 8.593 8.593 8.740 -0.147 RESID 31 (G): N 111.354 111.354 107.967 3.387 RESID 31 (G): C 174.428 174.428 173.435 0.993 RESID 31 (G): CA 45.456 45.456 45.278 0.178 RESID 31 (G): H 8.584 8.584 8.181 0.403 RESID 32 (N): N 119.486 119.486 117.259 2.227 RESID 32 (N): HA 4.817 4.817 4.737 0.080 RESID 32 (N): C 175.928 175.928 175.856 0.072 RESID 32 (N): CA 53.215 53.215 53.494 -0.279 RESID 32 (N): CB 38.780 38.780 39.407 -0.627 RESID 32 (N): H 8.393 8.393 8.034 0.359 RESID 33 (E): N 122.031 122.031 121.132 0.899 RESID 33 (E): HA 4.271 4.271 3.958 0.313 RESID 33 (E): CA 57.426 57.426 59.075 -1.649 RESID 33 (E): CB 29.328 29.328 29.349 -0.021 RESID 33 (E): H 8.711 8.711 8.668 0.043 RESID 34 (Q): N 120.866 120.866 118.512 2.354 RESID 34 (Q): HA 4.271 4.271 4.016 0.255 RESID 34 (Q): CA 56.226 56.226 59.262 -3.036 RESID 34 (Q): CB 28.839 28.839 28.269 0.570 RESID 34 (Q): H 8.438 8.438 8.442 -0.004 RESID 35 (E): N 122.323 122.323 118.947 3.376 RESID 35 (E): HA 4.319 4.319 4.387 -0.068 RESID 35 (E): C 177.176 177.176 179.122 -1.946 RESID 35 (E): CA 56.996 56.996 58.796 -1.800 RESID 35 (E): CB 29.545 29.545 29.347 0.198 RESID 35 (E): H 8.424 8.424 7.964 0.460 RESID 36 (L): N 122.904 122.904 119.681 3.223 RESID 36 (L): HA 4.319 4.319 4.193 0.126 RESID 36 (L): CA 55.898 55.898 57.455 -1.557 RESID 36 (L): CB 41.496 41.496 42.232 -0.736 RESID 36 (L): H 8.342 8.342 7.352 0.990 RESID 38 (E): N 121.931 121.931 121.299 0.632 RESID 38 (E): HA 4.396 4.396 3.919 0.477 RESID 38 (E): C 177.318 177.318 178.482 -1.164 RESID 38 (E): CA 56.366 56.366 60.025 -3.659 RESID 38 (E): CB 29.328 29.328 29.638 -0.310 RESID 38 (E): H 8.342 8.342 8.237 0.105 RESID 39 (L): N 123.317 123.317 120.104 3.213 RESID 39 (L): HA 4.348 4.348 4.188 0.160 RESID 39 (L): CA 56.833 56.833 58.727 -1.894 RESID 39 (L): CB 41.387 41.387 42.036 -0.649 RESID 39 (L): H 8.342 8.342 8.151 0.191 RESID 40 (D): N 119.726 119.726 117.112 2.614 RESID 40 (D): HA 4.571 4.571 4.350 0.221 RESID 40 (D): CA 55.589 55.589 57.848 -2.259 RESID 40 (D): H 8.530 8.530 8.614 -0.084 RESID 41 (K): N 121.200 121.200 120.809 0.391 RESID 41 (K): HA 4.164 4.164 4.037 0.127 RESID 41 (K): CA 58.220 58.220 58.720 -0.500 RESID 41 (K): H 8.145 8.145 7.677 0.468 RESID 42 (W): N 120.615 120.615 119.783 0.832 RESID 42 (W): HA 4.597 4.597 4.385 0.212 RESID 42 (W): C 177.641 177.641 178.454 -0.813 RESID 42 (W): CA 58.561 58.561 59.375 -0.814 RESID 42 (W): CB 28.839 28.839 29.214 -0.375 RESID 42 (W): H 8.025 8.025 8.069 -0.045 RESID 43 (A): N 122.056 122.056 121.007 1.049 RESID 43 (A): HA 4.140 4.140 4.084 0.056 RESID 43 (A): C 172.776 172.776 179.762 -6.986 RESID 43 (A): CA 54.864 54.864 55.431 -0.568 RESID 43 (A): CB 17.974 17.974 17.951 0.023 RESID 43 (A): H 8.199 8.199 8.709 -0.510 RESID 44 (S): N 113.378 113.378 114.693 -1.315 RESID 44 (S): HA 4.376 4.376 4.307 0.069 RESID 44 (S): C 176.767 176.767 176.772 -0.005 RESID 44 (S): CA 60.980 60.980 61.457 -0.477 RESID 44 (S): CB 62.410 62.410 62.630 -0.220 RESID 44 (S): H 8.210 8.210 7.670 0.540 RESID 45 (L): N 123.425 123.425 121.819 1.606 RESID 45 (L): HA 4.194 4.194 4.333 -0.139 RESID 45 (L): CA 57.606 57.606 58.336 -0.730 RESID 45 (L): CB 41.170 41.170 41.891 -0.721 RESID 45 (L): H 7.906 7.906 7.537 0.369 RESID 46 (W): N 118.572 118.572 119.910 -1.338 RESID 46 (W): HA 4.655 4.655 4.266 0.389 RESID 46 (W): C 177.838 177.838 176.927 0.911 RESID 46 (W): CA 58.907 58.907 60.630 -1.723 RESID 46 (W): CB 29.219 29.219 29.360 -0.141 RESID 46 (W): H 8.043 8.043 8.327 -0.284 RESID 47 (N): N 116.564 116.564 116.999 -0.435 RESID 47 (N): HA 4.626 4.626 4.700 -0.074 RESID 47 (N): C 176.904 176.904 177.246 -0.342 RESID 47 (N): CA 55.045 55.045 55.550 -0.505 RESID 47 (N): CB 38.563 38.563 39.139 -0.576 RESID 47 (N): H 8.174 8.174 8.440 -0.266 RESID 48 (W): N 121.421 121.421 121.096 0.325 RESID 48 (W): HA 4.367 4.367 4.617 -0.250 RESID 48 (W): CA 59.517 59.517 58.398 1.119 RESID 48 (W): CB 28.893 28.893 29.984 -1.091 RESID 48 (W): H 8.145 8.145 7.695 0.450 RESID 49 (F): N 118.299 118.299 120.188 -1.889 RESID 49 (F): HA 4.252 4.252 3.358 0.894 RESID 49 (F): C 175.565 175.565 175.556 0.009 RESID 49 (F): CA 58.887 58.887 58.728 0.159 RESID 49 (F): CB 38.671 38.671 38.044 0.627 RESID 49 (F): H 8.036 8.036 8.232 -0.196 RESID 50 (N): N 118.836 118.836 119.015 -0.179 RESID 50 (N): HA 4.626 4.626 3.926 0.700 RESID 50 (N): C 176.439 176.439 176.717 -0.278 RESID 50 (N): CA 53.215 53.215 55.121 -1.906 RESID 50 (N): CB 38.128 38.128 37.540 0.588 RESID 50 (N): H 7.795 7.795 7.567 0.228 RESID 51 (I): N 120.218 120.218 116.536 3.682 RESID 51 (I): HA 3.791 3.791 3.858 -0.067 RESID 51 (I): C 177.202 177.202 177.152 0.050 RESID 51 (I): CA 63.102 63.102 65.076 -1.974 RESID 51 (I): CB 37.367 37.367 37.044 0.323 RESID 51 (I): H 8.147 8.147 7.105 1.042 RESID 52 (T): N 115.352 115.352 114.508 0.844 RESID 52 (T): HA 4.031 4.031 4.096 -0.065 RESID 52 (T): C 176.095 176.095 176.021 0.074 RESID 52 (T): CA 65.148 65.148 66.210 -1.062 RESID 52 (T): CB 68.277 68.277 67.806 0.471 RESID 52 (T): H 8.009 8.009 7.177 0.832 RESID 53 (N): N 119.874 119.874 120.893 -1.019 RESID 53 (N): HA 4.636 4.636 4.181 0.455 RESID 53 (N): C 176.530 176.530 176.928 -0.398 RESID 53 (N): CA 54.457 54.457 55.485 -1.028 RESID 53 (N): CB 37.802 37.802 37.426 0.376 RESID 53 (N): H 7.972 7.972 6.919 1.053 RESID 54 (W): N 120.192 120.192 119.792 0.400 RESID 54 (W): HA 4.655 4.655 4.512 0.143 RESID 54 (W): CA 58.643 58.643 59.556 -0.913 RESID 54 (W): CB 29.165 29.165 29.049 0.116 RESID 54 (W): H 7.897 7.897 7.046 0.851 RESID 55 (L): N 118.354 118.354 120.116 -1.762 RESID 55 (L): HA 4.088 4.088 3.872 0.216 RESID 55 (L): C 177.975 177.975 179.342 -1.367 RESID 55 (L): CA 56.470 56.470 58.061 -1.591 RESID 55 (L): CB 40.898 40.898 41.830 -0.932 RESID 55 (L): H 7.931 7.931 7.681 0.250 RESID 56 (W): N 118.335 118.335 117.367 0.968 RESID 56 (W): HA 4.367 4.367 4.339 0.028 RESID 56 (W): C 176.863 176.863 178.393 -1.530 RESID 56 (W): CA 59.070 59.070 61.058 -1.988 RESID 56 (W): CB 28.839 28.839 28.817 0.022 RESID 56 (W): H 7.665 7.665 7.886 -0.221 RESID 57 (Y): N 116.808 116.808 119.402 -2.594 RESID 57 (Y): HA 4.172 4.172 4.366 -0.194 RESID 57 (Y): C 176.085 176.085 177.143 -1.058 RESID 57 (Y): CA 59.865 59.865 60.948 -1.083 RESID 57 (Y): CB 38.563 38.563 39.006 -0.443 RESID 57 (Y): H 7.578 7.578 7.481 0.097 RESID 58 (I): N 115.526 115.526 113.546 1.980 RESID 58 (I): HA 4.265 4.265 4.318 -0.053 RESID 58 (I): C 174.782 174.782 176.742 -1.960 RESID 58 (I): CA 60.940 60.940 61.312 -0.372 RESID 58 (I): CB 38.182 38.182 38.107 0.075 RESID 58 (I): H 7.586 7.586 8.585 -0.999 N HA C CA CB H RESID 3 (I): -0.189 ----- ----- -0.586 -0.160 0.263 RESID 5 (E): -4.349 -0.010 2.531 -1.210 -1.024 -1.007 RESID 6 (A): 5.333 -0.123 ----- 1.858 -4.668 0.415 RESID 8 (R): 5.317 -0.453 -0.265 -1.418 -3.105 0.285 RESID 9 (D): -0.750 ----- 0.748 -1.526 -0.480 -0.154 RESID 10 (G): 3.809 ----- -0.009 0.152 ----- 1.122 RESID 11 (Q): -0.658 ----- 0.686 -1.391 0.581 0.689 RESID 12 (A): -2.105 0.733 2.751 -0.434 -0.573 -0.193 RESID 13 (Y): 1.911 ----- 0.676 2.897 1.988 1.359 RESID 14 (V): -8.261 ----- -0.693 -0.283 -2.218 0.636 RESID 15 (R): 1.450 ----- -0.290 -2.296 2.351 -0.020 RESID 16 (K): 2.672 ----- 0.491 0.224 1.163 0.470 RESID 17 (D): 3.716 ----- -0.478 1.658 0.686 1.792 RESID 18 (G): -1.682 ----- -0.379 -0.095 ----- 1.249 RESID 19 (E): -0.527 0.415 1.521 -0.706 -0.744 -0.140 RESID 20 (W): 0.841 -0.869 -0.430 -0.132 -0.450 0.930 RESID 21 (V): -1.154 0.455 -0.256 -1.218 -0.696 1.236 RESID 22 (L): -1.493 -0.052 0.486 -0.264 -0.311 -0.172 RESID 23 (L): -1.945 ----- 0.320 -0.821 -1.075 0.370 RESID 24 (S): -1.224 0.524 0.353 -0.770 -1.068 0.450 RESID 25 (T): -1.186 -0.170 ----- -1.274 -0.325 -1.000 RESID 26 (F): -1.420 -0.325 -0.467 -1.567 0.207 -0.439 RESID 27 (L): -1.896 0.206 0.101 -1.375 -1.611 -0.379 RESID 28 (G): 2.859 ----- 0.491 0.569 ----- 0.460 RESID 29 (S): 0.065 0.066 0.179 -0.673 -0.859 0.800 RESID 30 (S): 3.547 0.230 1.064 0.034 1.684 -0.147 RESID 31 (G): 3.387 ----- 0.993 0.178 ----- 0.403 RESID 32 (N): 2.227 0.080 0.072 -0.279 -0.627 0.359 RESID 33 (E): 0.899 0.313 ----- -1.649 -0.021 0.043 RESID 34 (Q): 2.354 0.255 ----- -3.036 0.570 -0.004 RESID 35 (E): 3.376 -0.068 -1.946 -1.800 0.198 0.460 RESID 36 (L): 3.223 0.126 ----- -1.557 -0.736 0.990 RESID 38 (E): 0.632 0.477 -1.164 -3.659 -0.310 0.105 RESID 39 (L): 3.213 0.160 ----- -1.894 -0.649 0.191 RESID 40 (D): 2.614 0.221 ----- -2.259 ----- -0.084 RESID 41 (K): 0.391 0.127 ----- -0.500 ----- 0.468 RESID 42 (W): 0.832 0.212 -0.813 -0.814 -0.375 -0.045 RESID 43 (A): 1.049 0.056 -6.986 -0.568 0.023 -0.510 RESID 44 (S): -1.315 0.069 -0.005 -0.477 -0.220 0.540 RESID 45 (L): 1.606 -0.139 ----- -0.730 -0.721 0.369 RESID 46 (W): -1.338 0.389 0.911 -1.723 -0.141 -0.284 RESID 47 (N): -0.435 -0.074 -0.342 -0.505 -0.576 -0.266 RESID 48 (W): 0.325 -0.250 ----- 1.119 -1.091 0.450 RESID 49 (F): -1.889 0.894 0.009 0.159 0.627 -0.196 RESID 50 (N): -0.179 0.700 -0.278 -1.906 0.588 0.228 RESID 51 (I): 3.682 -0.067 0.050 -1.974 0.323 1.042 RESID 52 (T): 0.844 -0.065 0.074 -1.062 0.471 0.832 RESID 53 (N): -1.019 0.455 -0.398 -1.028 0.376 1.053 RESID 54 (W): 0.400 0.143 ----- -0.913 0.116 0.851 RESID 55 (L): -1.762 0.216 -1.367 -1.591 -0.932 0.250 RESID 56 (W): 0.968 0.028 -1.530 -1.988 0.022 -0.221 RESID 57 (Y): -2.594 -0.194 -1.058 -1.083 -0.443 0.097 RESID 58 (I): 1.980 -0.053 -1.960 -0.372 0.075 -0.999 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 54 Average Difference: -0.498 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 44 Average Difference: -0.130 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.463 ppm Count: 42 Average Difference: 0.119 +/- 1.476 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 54 Average Difference: 0.829 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 48 Average Difference: 0.370 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 54 Average Difference: -0.273 +/- 0.599 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.323 0.147 RESID 2 (Y): C 176.535 176.535 176.794 -0.259 RESID 2 (Y): CA 55.995 55.995 57.329 -1.334 RESID 2 (Y): CB 37.313 37.313 39.370 -2.057 RESID 2 (Y): H 7.951 7.951 7.993 -0.042 RESID 3 (I): N 118.307 118.307 120.178 -1.871 RESID 3 (I): CA 58.968 58.968 60.512 -1.544 RESID 3 (I): CB 38.074 38.074 37.594 0.480 RESID 3 (I): H 8.381 8.381 8.534 -0.153 RESID 5 (E): N 118.785 118.785 115.962 2.823 RESID 5 (E): HA 4.255 4.255 4.270 -0.015 RESID 5 (E): C 176.267 176.267 174.041 2.226 RESID 5 (E): CA 55.959 55.959 56.246 -0.287 RESID 5 (E): CB 30.034 30.034 29.963 0.071 RESID 5 (E): H 7.710 7.710 8.256 -0.546 RESID 6 (A): N 131.546 131.546 127.445 4.101 RESID 6 (A): HA 3.575 3.575 3.937 -0.362 RESID 6 (A): CA 50.959 50.959 50.258 0.701 RESID 6 (A): CB 14.389 14.389 19.020 -4.631 RESID 6 (A): H 8.338 8.338 8.086 0.252 RESID 8 (R): N 126.915 126.915 120.980 5.935 RESID 8 (R): HA 4.070 4.070 4.503 -0.433 RESID 8 (R): C 175.110 175.110 175.149 -0.039 RESID 8 (R): CA 54.699 54.699 55.980 -1.281 RESID 8 (R): CB 28.078 28.078 31.014 -2.936 RESID 8 (R): H 8.725 8.725 8.392 0.333 RESID 9 (D): N 123.653 123.653 124.491 -0.838 RESID 9 (D): C 178.015 178.015 176.929 1.086 RESID 9 (D): CA 52.747 52.747 54.543 -1.796 RESID 9 (D): CB 40.844 40.844 41.394 -0.550 RESID 9 (D): H 8.432 8.432 8.755 -0.323 RESID 10 (G): N 111.908 111.908 108.295 3.613 RESID 10 (G): C 174.822 174.822 174.622 0.200 RESID 10 (G): CA 45.244 45.244 45.145 0.099 RESID 10 (G): H 9.727 9.727 8.636 1.091 RESID 11 (Q): N 118.395 118.395 120.267 -1.872 RESID 11 (Q): C 174.711 174.711 174.798 -0.087 RESID 11 (Q): CA 53.398 53.398 55.022 -1.624 RESID 11 (Q): CB 30.306 30.306 30.232 0.074 RESID 11 (Q): H 8.416 8.416 8.117 0.299 RESID 12 (A): N 121.020 121.020 122.488 -1.468 RESID 12 (A): HA 4.943 4.943 4.663 0.280 RESID 12 (A): C 177.990 177.990 175.347 2.643 RESID 12 (A): CA 50.511 50.511 51.164 -0.653 RESID 12 (A): CB 20.147 20.147 21.023 -0.876 RESID 12 (A): H 7.933 7.933 8.148 -0.215 RESID 13 (Y): N 121.755 121.755 119.358 2.397 RESID 13 (Y): C 175.519 175.519 175.188 0.331 RESID 13 (Y): CA 59.090 59.090 57.256 1.834 RESID 13 (Y): CB 43.180 43.180 41.936 1.244 RESID 13 (Y): H 9.575 9.575 8.575 1.000 RESID 14 (V): N 112.251 112.251 120.958 -8.707 RESID 14 (V): C 174.074 174.074 174.985 -0.911 RESID 14 (V): CA 59.090 59.090 59.360 -0.270 RESID 14 (V): CB 32.750 32.750 35.854 -3.104 RESID 14 (V): H 9.659 9.659 9.119 0.540 RESID 15 (R): N 124.657 124.657 124.237 0.420 RESID 15 (R): C 174.948 174.948 175.252 -0.304 RESID 15 (R): CA 53.520 53.520 56.009 -2.489 RESID 15 (R): CB 32.533 32.533 30.367 2.166 RESID 15 (R): H 8.503 8.503 8.541 -0.038 RESID 16 (K): N 128.240 128.240 127.654 0.586 RESID 16 (K): C 175.974 175.974 175.453 0.521 RESID 16 (K): CA 55.776 55.776 55.509 0.267 RESID 16 (K): CB 36.553 36.553 35.203 1.350 RESID 16 (K): H 9.052 9.052 8.718 0.334 RESID 17 (D): N 130.562 130.562 125.029 5.533 RESID 17 (D): C 175.822 175.822 176.296 -0.474 RESID 17 (D): CA 56.447 56.447 54.523 1.924 RESID 17 (D): CB 40.192 40.192 39.230 0.962 RESID 17 (D): H 10.886 10.886 9.014 1.872 RESID 18 (G): N 104.754 104.754 105.854 -1.100 RESID 18 (G): C 173.104 173.104 173.197 -0.093 RESID 18 (G): CA 45.244 45.244 45.503 -0.259 RESID 18 (G): H 9.353 9.353 8.479 0.874 RESID 19 (E): N 117.501 117.501 117.482 0.019 RESID 19 (E): HA 4.648 4.648 4.375 0.273 RESID 19 (E): C 176.166 176.166 174.738 1.428 RESID 19 (E): CA 53.865 53.865 54.199 -0.334 RESID 19 (E): CB 33.130 33.130 33.580 -0.450 RESID 19 (E): H 7.813 7.813 7.945 -0.132 RESID 20 (W): N 122.768 122.768 121.752 1.016 RESID 20 (W): HA 4.667 4.667 5.649 -0.982 RESID 20 (W): C 176.302 176.302 175.993 0.309 RESID 20 (W): CA 55.878 55.878 55.158 0.720 RESID 20 (W): CB 29.545 29.545 29.165 0.380 RESID 20 (W): H 9.094 9.094 7.351 1.743 RESID 21 (V): N 123.071 123.071 124.287 -1.216 RESID 21 (V): HA 4.985 4.985 4.502 0.483 RESID 21 (V): C 175.640 175.640 175.839 -0.199 RESID 21 (V): CA 59.537 59.537 60.589 -1.052 RESID 21 (V): CB 34.651 34.651 35.420 -0.769 RESID 21 (V): H 9.868 9.868 8.496 1.372 RESID 22 (L): N 127.193 127.193 128.678 -1.485 RESID 22 (L): HA 4.422 4.422 4.140 0.282 RESID 22 (L): C 179.268 179.268 178.662 0.606 RESID 22 (L): CA 55.634 55.634 55.791 -0.157 RESID 22 (L): CB 41.279 41.279 41.523 -0.244 RESID 22 (L): H 8.812 8.812 8.994 -0.182 RESID 23 (L): N 126.386 126.386 128.575 -2.189 RESID 23 (L): C 178.844 178.844 178.438 0.406 RESID 23 (L): CA 57.403 57.403 58.196 -0.793 RESID 23 (L): CB 41.061 41.061 42.129 -1.068 RESID 23 (L): H 8.562 8.562 8.038 0.524 RESID 24 (S): N 113.100 113.100 113.333 -0.233 RESID 24 (S): HA 4.621 4.621 4.112 0.509 RESID 24 (S): C 176.676 176.676 176.326 0.350 RESID 24 (S): CA 60.960 60.960 61.676 -0.716 RESID 24 (S): CB 61.650 61.650 62.111 -0.461 RESID 24 (S): H 9.098 9.098 8.607 0.491 RESID 25 (T): N 116.715 116.715 118.586 -1.871 RESID 25 (T): HA 3.915 3.915 4.164 -0.249 RESID 25 (T): CA 64.599 64.599 65.993 -1.394 RESID 25 (T): CB 68.657 68.657 68.609 0.048 RESID 25 (T): H 7.238 7.238 8.216 -0.978 RESID 26 (F): N 118.488 118.488 120.043 -1.555 RESID 26 (F): HA 4.110 4.110 4.438 -0.328 RESID 26 (F): C 176.181 176.181 176.734 -0.553 RESID 26 (F): CA 58.627 58.627 60.054 -1.427 RESID 26 (F): CB 39.793 39.793 39.736 0.057 RESID 26 (F): H 7.945 7.945 8.287 -0.342 RESID 27 (L): N 118.525 118.525 119.646 -1.121 RESID 27 (L): HA 4.523 4.523 4.331 0.192 RESID 27 (L): C 177.752 177.752 177.991 -0.239 RESID 27 (L): CA 54.679 54.679 56.067 -1.388 RESID 27 (L): CB 41.333 41.333 42.530 -1.197 RESID 27 (L): H 7.290 7.290 7.773 -0.483 RESID 28 (G): N 108.823 108.823 105.995 2.828 RESID 28 (G): C 174.630 174.630 174.228 0.402 RESID 28 (G): CA 45.374 45.374 45.211 0.163 RESID 28 (G): H 8.242 8.242 8.276 -0.034 RESID 29 (S): N 116.210 116.210 116.488 -0.278 RESID 29 (S): HA 4.626 4.626 4.563 0.063 RESID 29 (S): C 175.312 175.312 175.882 -0.570 RESID 29 (S): CA 57.992 57.992 58.101 -0.109 RESID 29 (S): CB 63.605 63.605 64.842 -1.237 RESID 29 (S): H 8.310 8.310 7.546 0.764 RESID 30 (S): N 118.892 118.892 113.209 5.683 RESID 30 (S): HA 4.597 4.597 4.278 0.319 RESID 30 (S): C 175.479 175.479 174.834 0.645 RESID 30 (S): CA 58.582 58.582 59.689 -1.107 RESID 30 (S): CB 63.605 63.605 61.589 2.016 RESID 30 (S): H 8.593 8.593 8.608 -0.015 RESID 31 (G): N 111.354 111.354 110.313 1.041 RESID 31 (G): C 174.428 174.428 175.518 -1.090 RESID 31 (G): CA 45.456 45.456 45.610 -0.154 RESID 31 (G): H 8.584 8.584 8.088 0.496 RESID 32 (N): N 119.486 119.486 119.464 0.022 RESID 32 (N): HA 4.817 4.817 4.636 0.181 RESID 32 (N): C 175.928 175.928 176.335 -0.407 RESID 32 (N): CA 53.215 53.215 52.360 0.855 RESID 32 (N): CB 38.780 38.780 37.701 1.079 RESID 32 (N): H 8.393 8.393 8.612 -0.219 RESID 33 (E): N 122.031 122.031 120.732 1.299 RESID 33 (E): HA 4.271 4.271 3.982 0.289 RESID 33 (E): CA 57.426 57.426 58.903 -1.477 RESID 33 (E): CB 29.328 29.328 29.401 -0.073 RESID 33 (E): H 8.711 8.711 8.556 0.155 RESID 34 (Q): N 120.866 120.866 118.585 2.281 RESID 34 (Q): HA 4.271 4.271 4.021 0.250 RESID 34 (Q): CA 56.226 56.226 59.033 -2.807 RESID 34 (Q): CB 28.839 28.839 28.682 0.157 RESID 34 (Q): H 8.438 8.438 7.540 0.898 RESID 35 (E): N 122.323 122.323 119.832 2.491 RESID 35 (E): HA 4.319 4.319 4.181 0.138 RESID 35 (E): C 177.176 177.176 179.033 -1.857 RESID 35 (E): CA 56.996 56.996 58.556 -1.560 RESID 35 (E): CB 29.545 29.545 29.069 0.476 RESID 35 (E): H 8.424 8.424 7.745 0.679 RESID 36 (L): N 122.904 122.904 117.862 5.042 RESID 36 (L): HA 4.319 4.319 4.109 0.210 RESID 36 (L): CA 55.898 55.898 56.785 -0.887 RESID 36 (L): CB 41.496 41.496 41.746 -0.250 RESID 36 (L): H 8.342 8.342 7.462 0.880 RESID 38 (E): N 121.931 121.931 120.993 0.938 RESID 38 (E): HA 4.396 4.396 4.089 0.307 RESID 38 (E): C 177.318 177.318 178.112 -0.794 RESID 38 (E): CA 56.366 56.366 59.385 -3.019 RESID 38 (E): CB 29.328 29.328 29.744 -0.416 RESID 38 (E): H 8.342 8.342 7.916 0.426 RESID 39 (L): N 123.317 123.317 119.309 4.008 RESID 39 (L): HA 4.348 4.348 2.174 2.174 RESID 39 (L): CA 56.833 56.833 58.243 -1.410 RESID 39 (L): CB 41.387 41.387 41.479 -0.092 RESID 39 (L): H 8.342 8.342 7.176 1.166 RESID 40 (D): N 119.726 119.726 115.729 3.997 RESID 40 (D): HA 4.571 4.571 4.255 0.316 RESID 40 (D): CA 55.589 55.589 56.897 -1.308 RESID 40 (D): H 8.530 8.530 8.414 0.116 RESID 41 (K): N 121.200 121.200 118.849 2.351 RESID 41 (K): HA 4.164 4.164 4.344 -0.180 RESID 41 (K): CA 58.220 58.220 58.051 0.169 RESID 41 (K): H 8.145 8.145 7.806 0.339 RESID 42 (W): N 120.615 120.615 120.725 -0.110 RESID 42 (W): HA 4.597 4.597 4.402 0.195 RESID 42 (W): C 177.641 177.641 178.275 -0.634 RESID 42 (W): CA 58.561 58.561 58.840 -0.279 RESID 42 (W): CB 28.839 28.839 28.190 0.649 RESID 42 (W): H 8.025 8.025 8.412 -0.387 RESID 43 (A): N 122.056 122.056 120.937 1.119 RESID 43 (A): HA 4.140 4.140 4.172 -0.032 RESID 43 (A): C 172.776 172.776 179.992 -7.216 RESID 43 (A): CA 54.864 54.864 55.221 -0.357 RESID 43 (A): CB 17.974 17.974 17.960 0.014 RESID 43 (A): H 8.199 8.199 7.978 0.221 RESID 44 (S): N 113.378 113.378 115.080 -1.702 RESID 44 (S): HA 4.376 4.376 4.238 0.138 RESID 44 (S): C 176.767 176.767 176.909 -0.142 RESID 44 (S): CA 60.980 60.980 62.362 -1.382 RESID 44 (S): CB 62.410 62.410 62.927 -0.517 RESID 44 (S): H 8.210 8.210 8.488 -0.278 RESID 45 (L): N 123.425 123.425 122.329 1.096 RESID 45 (L): HA 4.194 4.194 4.177 0.017 RESID 45 (L): CA 57.606 57.606 57.829 -0.223 RESID 45 (L): CB 41.170 41.170 41.666 -0.496 RESID 45 (L): H 7.906 7.906 7.621 0.285 RESID 46 (W): N 118.572 118.572 117.550 1.022 RESID 46 (W): HA 4.655 4.655 4.371 0.284 RESID 46 (W): C 177.838 177.838 179.150 -1.312 RESID 46 (W): CA 58.907 58.907 60.325 -1.417 RESID 46 (W): CB 29.219 29.219 29.253 -0.035 RESID 46 (W): H 8.043 8.043 7.885 0.158 RESID 47 (N): N 116.564 116.564 117.887 -1.323 RESID 47 (N): HA 4.626 4.626 4.787 -0.161 RESID 47 (N): C 176.904 176.904 177.383 -0.479 RESID 47 (N): CA 55.045 55.045 55.619 -0.574 RESID 47 (N): CB 38.563 38.563 38.741 -0.178 RESID 47 (N): H 8.174 8.174 8.736 -0.562 RESID 48 (W): N 121.421 121.421 121.524 -0.103 RESID 48 (W): HA 4.367 4.367 4.674 -0.307 RESID 48 (W): CA 59.517 59.517 58.175 1.342 RESID 48 (W): CB 28.893 28.893 28.861 0.032 RESID 48 (W): H 8.145 8.145 8.281 -0.136 RESID 49 (F): N 118.299 118.299 122.371 -4.072 RESID 49 (F): HA 4.252 4.252 3.829 0.423 RESID 49 (F): C 175.565 175.565 174.605 0.960 RESID 49 (F): CA 58.887 58.887 57.382 1.505 RESID 49 (F): CB 38.671 38.671 38.536 0.135 RESID 49 (F): H 8.036 8.036 7.799 0.237 RESID 50 (N): N 118.836 118.836 119.477 -0.641 RESID 50 (N): HA 4.626 4.626 4.100 0.526 RESID 50 (N): C 176.439 176.439 176.791 -0.352 RESID 50 (N): CA 53.215 53.215 55.087 -1.872 RESID 50 (N): CB 38.128 38.128 38.323 -0.195 RESID 50 (N): H 7.795 7.795 7.660 0.135 RESID 51 (I): N 120.218 120.218 116.462 3.756 RESID 51 (I): HA 3.791 3.791 3.810 -0.019 RESID 51 (I): C 177.202 177.202 176.954 0.248 RESID 51 (I): CA 63.102 63.102 64.936 -1.835 RESID 51 (I): CB 37.367 37.367 37.193 0.174 RESID 51 (I): H 8.147 8.147 7.011 1.136 RESID 52 (T): N 115.352 115.352 112.787 2.565 RESID 52 (T): HA 4.031 4.031 3.998 0.033 RESID 52 (T): C 176.095 176.095 176.513 -0.418 RESID 52 (T): CA 65.148 65.148 65.201 -0.053 RESID 52 (T): CB 68.277 68.277 67.591 0.686 RESID 52 (T): H 8.009 8.009 7.199 0.810 RESID 53 (N): N 119.874 119.874 121.261 -1.387 RESID 53 (N): HA 4.636 4.636 4.251 0.385 RESID 53 (N): C 176.530 176.530 176.977 -0.447 RESID 53 (N): CA 54.457 54.457 55.672 -1.215 RESID 53 (N): CB 37.802 37.802 37.672 0.130 RESID 53 (N): H 7.972 7.972 7.051 0.921 RESID 54 (W): N 120.192 120.192 120.174 0.018 RESID 54 (W): HA 4.655 4.655 4.499 0.156 RESID 54 (W): CA 58.643 58.643 59.044 -0.401 RESID 54 (W): CB 29.165 29.165 29.220 -0.055 RESID 54 (W): H 7.897 7.897 7.397 0.500 RESID 55 (L): N 118.354 118.354 122.200 -3.846 RESID 55 (L): HA 4.088 4.088 3.977 0.111 RESID 55 (L): C 177.975 177.975 178.993 -1.018 RESID 55 (L): CA 56.470 56.470 58.344 -1.874 RESID 55 (L): CB 40.898 40.898 42.118 -1.220 RESID 55 (L): H 7.931 7.931 8.227 -0.296 RESID 56 (W): N 118.335 118.335 117.438 0.897 RESID 56 (W): HA 4.367 4.367 4.339 0.028 RESID 56 (W): C 176.863 176.863 178.378 -1.515 RESID 56 (W): CA 59.070 59.070 61.072 -2.002 RESID 56 (W): CB 28.839 28.839 28.861 -0.022 RESID 56 (W): H 7.665 7.665 7.863 -0.198 RESID 57 (Y): N 116.808 116.808 118.501 -1.693 RESID 57 (Y): HA 4.172 4.172 4.407 -0.235 RESID 57 (Y): C 176.085 176.085 176.702 -0.617 RESID 57 (Y): CA 59.865 59.865 61.071 -1.206 RESID 57 (Y): CB 38.563 38.563 38.868 -0.305 RESID 57 (Y): H 7.578 7.578 7.424 0.154 RESID 58 (I): N 115.526 115.526 118.197 -2.671 RESID 58 (I): HA 4.265 4.265 4.161 0.104 RESID 58 (I): C 174.782 174.782 175.380 -0.598 RESID 58 (I): CA 60.940 60.940 60.911 0.029 RESID 58 (I): CB 38.182 38.182 38.667 -0.485 RESID 58 (I): H 7.586 7.586 8.156 -0.570 N HA C CA CB H RESID 3 (I): -1.871 ----- ----- -1.544 0.480 -0.153 RESID 5 (E): 2.823 -0.015 2.226 -0.287 0.071 -0.546 RESID 6 (A): 4.101 -0.362 ----- 0.701 -4.631 0.252 RESID 8 (R): 5.935 -0.433 -0.039 -1.281 -2.936 0.333 RESID 9 (D): -0.838 ----- 1.086 -1.796 -0.550 -0.323 RESID 10 (G): 3.613 ----- 0.200 0.099 ----- 1.091 RESID 11 (Q): -1.872 ----- -0.087 -1.624 0.074 0.299 RESID 12 (A): -1.468 0.280 2.643 -0.653 -0.876 -0.215 RESID 13 (Y): 2.397 ----- 0.331 1.834 1.244 1.000 RESID 14 (V): -8.707 ----- -0.911 -0.270 -3.104 0.540 RESID 15 (R): 0.420 ----- -0.304 -2.489 2.166 -0.038 RESID 16 (K): 0.586 ----- 0.521 0.267 1.350 0.334 RESID 17 (D): 5.533 ----- -0.474 1.924 0.962 1.872 RESID 18 (G): -1.100 ----- -0.093 -0.259 ----- 0.874 RESID 19 (E): 0.019 0.273 1.428 -0.334 -0.450 -0.132 RESID 20 (W): 1.016 -0.982 0.309 0.720 0.380 1.743 RESID 21 (V): -1.216 0.483 -0.199 -1.052 -0.769 1.372 RESID 22 (L): -1.485 0.282 0.606 -0.157 -0.244 -0.182 RESID 23 (L): -2.189 ----- 0.406 -0.793 -1.068 0.524 RESID 24 (S): -0.233 0.509 0.350 -0.716 -0.461 0.491 RESID 25 (T): -1.871 -0.249 ----- -1.394 0.048 -0.978 RESID 26 (F): -1.555 -0.328 -0.553 -1.427 0.057 -0.342 RESID 27 (L): -1.121 0.192 -0.239 -1.388 -1.197 -0.483 RESID 28 (G): 2.828 ----- 0.402 0.163 ----- -0.034 RESID 29 (S): -0.278 0.063 -0.570 -0.109 -1.237 0.764 RESID 30 (S): 5.683 0.319 0.645 -1.107 2.016 -0.015 RESID 31 (G): 1.041 ----- -1.090 -0.154 ----- 0.496 RESID 32 (N): 0.022 0.181 -0.407 0.855 1.079 -0.219 RESID 33 (E): 1.299 0.289 ----- -1.477 -0.073 0.155 RESID 34 (Q): 2.281 0.250 ----- -2.807 0.157 0.898 RESID 35 (E): 2.491 0.138 -1.857 -1.560 0.476 0.679 RESID 36 (L): 5.042 0.210 ----- -0.887 -0.250 0.880 RESID 38 (E): 0.938 0.307 -0.794 -3.019 -0.416 0.426 RESID 39 (L): 4.008 2.174 ----- -1.410 -0.092 1.166 RESID 40 (D): 3.997 0.316 ----- -1.308 ----- 0.116 RESID 41 (K): 2.351 -0.180 ----- 0.169 ----- 0.339 RESID 42 (W): -0.110 0.195 -0.634 -0.279 0.649 -0.387 RESID 43 (A): 1.119 -0.032 -7.216 -0.357 0.014 0.221 RESID 44 (S): -1.702 0.138 -0.142 -1.382 -0.517 -0.278 RESID 45 (L): 1.096 0.017 ----- -0.223 -0.496 0.285 RESID 46 (W): 1.022 0.284 -1.312 -1.417 -0.035 0.158 RESID 47 (N): -1.323 -0.161 -0.479 -0.574 -0.178 -0.562 RESID 48 (W): -0.103 -0.307 ----- 1.342 0.032 -0.136 RESID 49 (F): -4.072 0.423 0.960 1.505 0.135 0.237 RESID 50 (N): -0.641 0.526 -0.352 -1.872 -0.195 0.135 RESID 51 (I): 3.756 -0.019 0.248 -1.835 0.174 1.136 RESID 52 (T): 2.565 0.033 -0.418 -0.053 0.686 0.810 RESID 53 (N): -1.387 0.385 -0.447 -1.215 0.130 0.921 RESID 54 (W): 0.018 0.156 ----- -0.401 -0.055 0.500 RESID 55 (L): -3.846 0.111 -1.018 -1.874 -1.220 -0.296 RESID 56 (W): 0.897 0.028 -1.515 -2.002 -0.022 -0.198 RESID 57 (Y): -1.693 -0.235 -0.617 -1.206 -0.305 0.154 RESID 58 (I): -2.671 0.104 -0.598 0.029 -0.485 -0.570 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 54 Average Difference: -0.476 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 44 Average Difference: -0.153 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.417 ppm Count: 42 Average Difference: 0.244 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 54 Average Difference: 0.699 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 48 Average Difference: 0.240 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 54 Average Difference: -0.279 +/- 0.601 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.505 -0.035 RESID 2 (Y): C 176.535 176.535 176.158 0.377 RESID 2 (Y): CA 55.995 55.995 57.928 -1.933 RESID 2 (Y): CB 37.313 37.313 39.391 -2.078 RESID 2 (Y): H 7.951 7.951 8.304 -0.353 RESID 3 (I): N 118.307 118.307 119.550 -1.243 RESID 3 (I): CA 58.968 58.968 60.896 -1.928 RESID 3 (I): CB 38.074 38.074 36.566 1.508 RESID 3 (I): H 8.381 8.381 8.462 -0.081 RESID 5 (E): N 118.785 118.785 119.306 -0.521 RESID 5 (E): HA 4.255 4.255 4.165 0.090 RESID 5 (E): C 176.267 176.267 175.928 0.339 RESID 5 (E): CA 55.959 55.959 57.157 -1.198 RESID 5 (E): CB 30.034 30.034 30.097 -0.063 RESID 5 (E): H 7.710 7.710 8.535 -0.825 RESID 6 (A): N 131.546 131.546 120.232 11.314 RESID 6 (A): HA 3.575 3.575 3.476 0.099 RESID 6 (A): CA 50.959 50.959 50.400 0.559 RESID 6 (A): CB 14.389 14.389 19.551 -5.162 RESID 6 (A): H 8.338 8.338 7.782 0.556 RESID 8 (R): N 126.915 126.915 124.779 2.136 RESID 8 (R): HA 4.070 4.070 4.490 -0.420 RESID 8 (R): C 175.110 175.110 175.135 -0.025 RESID 8 (R): CA 54.699 54.699 55.900 -1.200 RESID 8 (R): CB 28.078 28.078 30.259 -2.182 RESID 8 (R): H 8.725 8.725 8.452 0.273 RESID 9 (D): N 123.653 123.653 126.705 -3.052 RESID 9 (D): C 178.015 178.015 176.608 1.407 RESID 9 (D): CA 52.747 52.747 54.462 -1.715 RESID 9 (D): CB 40.844 40.844 41.223 -0.379 RESID 9 (D): H 8.432 8.432 8.814 -0.382 RESID 10 (G): N 111.908 111.908 108.250 3.658 RESID 10 (G): C 174.822 174.822 174.512 0.310 RESID 10 (G): CA 45.244 45.244 45.125 0.119 RESID 10 (G): H 9.727 9.727 8.645 1.082 RESID 11 (Q): N 118.395 118.395 118.517 -0.122 RESID 11 (Q): C 174.711 174.711 174.371 0.340 RESID 11 (Q): CA 53.398 53.398 54.840 -1.442 RESID 11 (Q): CB 30.306 30.306 29.602 0.705 RESID 11 (Q): H 8.416 8.416 7.794 0.622 RESID 12 (A): N 121.020 121.020 123.008 -1.988 RESID 12 (A): HA 4.943 4.943 4.656 0.287 RESID 12 (A): C 177.990 177.990 175.326 2.664 RESID 12 (A): CA 50.511 50.511 51.303 -0.792 RESID 12 (A): CB 20.147 20.147 21.208 -1.061 RESID 12 (A): H 7.933 7.933 8.151 -0.218 RESID 13 (Y): N 121.755 121.755 119.722 2.033 RESID 13 (Y): C 175.519 175.519 175.078 0.441 RESID 13 (Y): CA 59.090 59.090 57.286 1.804 RESID 13 (Y): CB 43.180 43.180 41.843 1.337 RESID 13 (Y): H 9.575 9.575 8.538 1.037 RESID 14 (V): N 112.251 112.251 121.206 -8.955 RESID 14 (V): C 174.074 174.074 175.259 -1.185 RESID 14 (V): CA 59.090 59.090 59.419 -0.329 RESID 14 (V): CB 32.750 32.750 35.354 -2.604 RESID 14 (V): H 9.659 9.659 9.019 0.640 RESID 15 (R): N 124.657 124.657 123.668 0.989 RESID 15 (R): C 174.948 174.948 175.158 -0.210 RESID 15 (R): CA 53.520 53.520 55.856 -2.336 RESID 15 (R): CB 32.533 32.533 29.948 2.585 RESID 15 (R): H 8.503 8.503 8.565 -0.062 RESID 16 (K): N 128.240 128.240 126.705 1.535 RESID 16 (K): C 175.974 175.974 175.383 0.591 RESID 16 (K): CA 55.776 55.776 55.681 0.095 RESID 16 (K): CB 36.553 36.553 35.071 1.482 RESID 16 (K): H 9.052 9.052 8.641 0.411 RESID 17 (D): N 130.562 130.562 127.075 3.487 RESID 17 (D): C 175.822 175.822 176.349 -0.527 RESID 17 (D): CA 56.447 56.447 54.781 1.666 RESID 17 (D): CB 40.192 40.192 39.506 0.686 RESID 17 (D): H 10.886 10.886 9.140 1.746 RESID 18 (G): N 104.754 104.754 104.575 0.179 RESID 18 (G): C 173.104 173.104 173.235 -0.131 RESID 18 (G): CA 45.244 45.244 45.187 0.057 RESID 18 (G): H 9.353 9.353 8.376 0.977 RESID 19 (E): N 117.501 117.501 117.745 -0.244 RESID 19 (E): HA 4.648 4.648 3.815 0.833 RESID 19 (E): C 176.166 176.166 174.634 1.532 RESID 19 (E): CA 53.865 53.865 53.371 0.494 RESID 19 (E): CB 33.130 33.130 32.806 0.324 RESID 19 (E): H 7.813 7.813 8.206 -0.393 RESID 20 (W): N 122.768 122.768 122.938 -0.170 RESID 20 (W): HA 4.667 4.667 5.584 -0.917 RESID 20 (W): C 176.302 176.302 175.813 0.489 RESID 20 (W): CA 55.878 55.878 55.346 0.531 RESID 20 (W): CB 29.545 29.545 29.353 0.192 RESID 20 (W): H 9.094 9.094 7.303 1.791 RESID 21 (V): N 123.071 123.071 123.986 -0.915 RESID 21 (V): HA 4.985 4.985 4.504 0.481 RESID 21 (V): C 175.640 175.640 175.871 -0.231 RESID 21 (V): CA 59.537 59.537 60.592 -1.055 RESID 21 (V): CB 34.651 34.651 35.421 -0.770 RESID 21 (V): H 9.868 9.868 8.296 1.572 RESID 22 (L): N 127.193 127.193 128.715 -1.522 RESID 22 (L): HA 4.422 4.422 4.253 0.169 RESID 22 (L): C 179.268 179.268 178.983 0.285 RESID 22 (L): CA 55.634 55.634 55.408 0.226 RESID 22 (L): CB 41.279 41.279 41.182 0.097 RESID 22 (L): H 8.812 8.812 9.071 -0.259 RESID 23 (L): N 126.386 126.386 124.686 1.700 RESID 23 (L): C 178.844 178.844 178.633 0.211 RESID 23 (L): CA 57.403 57.403 57.845 -0.442 RESID 23 (L): CB 41.061 41.061 41.366 -0.305 RESID 23 (L): H 8.562 8.562 8.131 0.431 RESID 24 (S): N 113.100 113.100 116.337 -3.237 RESID 24 (S): HA 4.621 4.621 4.115 0.506 RESID 24 (S): C 176.676 176.676 176.396 0.280 RESID 24 (S): CA 60.960 60.960 61.898 -0.938 RESID 24 (S): CB 61.650 61.650 62.432 -0.782 RESID 24 (S): H 9.098 9.098 8.596 0.502 RESID 25 (T): N 116.715 116.715 115.182 1.533 RESID 25 (T): HA 3.915 3.915 4.135 -0.220 RESID 25 (T): CA 64.599 64.599 64.919 -0.320 RESID 25 (T): CB 68.657 68.657 68.590 0.067 RESID 25 (T): H 7.238 7.238 8.136 -0.898 RESID 26 (F): N 118.488 118.488 120.136 -1.648 RESID 26 (F): HA 4.110 4.110 4.441 -0.331 RESID 26 (F): C 176.181 176.181 176.637 -0.456 RESID 26 (F): CA 58.627 58.627 60.333 -1.706 RESID 26 (F): CB 39.793 39.793 39.799 -0.006 RESID 26 (F): H 7.945 7.945 8.562 -0.617 RESID 27 (L): N 118.525 118.525 119.759 -1.234 RESID 27 (L): HA 4.523 4.523 4.276 0.247 RESID 27 (L): C 177.752 177.752 178.035 -0.283 RESID 27 (L): CA 54.679 54.679 56.110 -1.431 RESID 27 (L): CB 41.333 41.333 42.456 -1.123 RESID 27 (L): H 7.290 7.290 7.681 -0.391 RESID 28 (G): N 108.823 108.823 105.178 3.645 RESID 28 (G): C 174.630 174.630 174.510 0.120 RESID 28 (G): CA 45.374 45.374 45.225 0.149 RESID 28 (G): H 8.242 8.242 7.858 0.384 RESID 29 (S): N 116.210 116.210 115.393 0.817 RESID 29 (S): HA 4.626 4.626 4.657 -0.031 RESID 29 (S): C 175.312 175.312 175.573 -0.261 RESID 29 (S): CA 57.992 57.992 58.575 -0.583 RESID 29 (S): CB 63.605 63.605 63.954 -0.349 RESID 29 (S): H 8.310 8.310 7.747 0.563 RESID 30 (S): N 118.892 118.892 114.861 4.031 RESID 30 (S): HA 4.597 4.597 4.239 0.357 RESID 30 (S): C 175.479 175.479 174.986 0.493 RESID 30 (S): CA 58.582 58.582 59.980 -1.398 RESID 30 (S): CB 63.605 63.605 62.095 1.510 RESID 30 (S): H 8.593 8.593 8.851 -0.258 RESID 31 (G): N 111.354 111.354 108.631 2.723 RESID 31 (G): C 174.428 174.428 175.044 -0.616 RESID 31 (G): CA 45.456 45.456 45.598 -0.142 RESID 31 (G): H 8.584 8.584 7.840 0.744 RESID 32 (N): N 119.486 119.486 118.037 1.449 RESID 32 (N): HA 4.817 4.817 4.644 0.173 RESID 32 (N): C 175.928 175.928 176.244 -0.316 RESID 32 (N): CA 53.215 53.215 52.432 0.783 RESID 32 (N): CB 38.780 38.780 37.606 1.174 RESID 32 (N): H 8.393 8.393 8.777 -0.384 RESID 33 (E): N 122.031 122.031 120.296 1.735 RESID 33 (E): HA 4.271 4.271 3.965 0.306 RESID 33 (E): CA 57.426 57.426 58.920 -1.494 RESID 33 (E): CB 29.328 29.328 29.364 -0.036 RESID 33 (E): H 8.711 8.711 8.589 0.122 RESID 34 (Q): N 120.866 120.866 117.770 3.096 RESID 34 (Q): HA 4.271 4.271 4.027 0.244 RESID 34 (Q): CA 56.226 56.226 58.757 -2.531 RESID 34 (Q): CB 28.839 28.839 28.718 0.121 RESID 34 (Q): H 8.438 8.438 7.614 0.824 RESID 35 (E): N 122.323 122.323 119.692 2.631 RESID 35 (E): HA 4.319 4.319 4.159 0.160 RESID 35 (E): C 177.176 177.176 178.852 -1.676 RESID 35 (E): CA 56.996 56.996 58.750 -1.754 RESID 35 (E): CB 29.545 29.545 29.582 -0.037 RESID 35 (E): H 8.424 8.424 7.700 0.724 RESID 36 (L): N 122.904 122.904 117.346 5.558 RESID 36 (L): HA 4.319 4.319 4.094 0.225 RESID 36 (L): CA 55.898 55.898 56.707 -0.809 RESID 36 (L): CB 41.496 41.496 41.813 -0.318 RESID 36 (L): H 8.342 8.342 7.407 0.935 RESID 38 (E): N 121.931 121.931 121.515 0.416 RESID 38 (E): HA 4.396 4.396 4.120 0.276 RESID 38 (E): C 177.318 177.318 178.281 -0.963 RESID 38 (E): CA 56.366 56.366 59.614 -3.248 RESID 38 (E): CB 29.328 29.328 30.150 -0.822 RESID 38 (E): H 8.342 8.342 7.722 0.620 RESID 39 (L): N 123.317 123.317 119.529 3.788 RESID 39 (L): HA 4.348 4.348 2.235 2.113 RESID 39 (L): CA 56.833 56.833 57.818 -0.985 RESID 39 (L): CB 41.387 41.387 41.435 -0.049 RESID 39 (L): H 8.342 8.342 7.043 1.299 RESID 40 (D): N 119.726 119.726 116.027 3.699 RESID 40 (D): HA 4.571 4.571 4.283 0.288 RESID 40 (D): CA 55.589 55.589 57.246 -1.657 RESID 40 (D): H 8.530 8.530 8.439 0.091 RESID 41 (K): N 121.200 121.200 119.028 2.172 RESID 41 (K): HA 4.164 4.164 4.329 -0.165 RESID 41 (K): CA 58.220 58.220 58.322 -0.102 RESID 41 (K): H 8.145 8.145 7.790 0.355 RESID 42 (W): N 120.615 120.615 120.977 -0.362 RESID 42 (W): HA 4.597 4.597 4.500 0.097 RESID 42 (W): C 177.641 177.641 178.409 -0.768 RESID 42 (W): CA 58.561 58.561 59.013 -0.452 RESID 42 (W): CB 28.839 28.839 27.864 0.975 RESID 42 (W): H 8.025 8.025 8.377 -0.352 RESID 43 (A): N 122.056 122.056 120.587 1.469 RESID 43 (A): HA 4.140 4.140 4.103 0.037 RESID 43 (A): C 172.776 172.776 179.577 -6.801 RESID 43 (A): CA 54.864 54.864 55.267 -0.403 RESID 43 (A): CB 17.974 17.974 17.886 0.088 RESID 43 (A): H 8.199 8.199 8.007 0.192 RESID 44 (S): N 113.378 113.378 115.176 -1.798 RESID 44 (S): HA 4.376 4.376 4.304 0.072 RESID 44 (S): C 176.767 176.767 176.808 -0.041 RESID 44 (S): CA 60.980 60.980 61.789 -0.810 RESID 44 (S): CB 62.410 62.410 62.696 -0.286 RESID 44 (S): H 8.210 8.210 8.371 -0.161 RESID 45 (L): N 123.425 123.425 122.924 0.501 RESID 45 (L): HA 4.194 4.194 4.268 -0.074 RESID 45 (L): CA 57.606 57.606 57.871 -0.265 RESID 45 (L): CB 41.170 41.170 41.818 -0.648 RESID 45 (L): H 7.906 7.906 7.554 0.352 RESID 46 (W): N 118.572 118.572 118.515 0.057 RESID 46 (W): HA 4.655 4.655 4.335 0.320 RESID 46 (W): C 177.838 177.838 179.142 -1.304 RESID 46 (W): CA 58.907 58.907 61.164 -2.257 RESID 46 (W): CB 29.219 29.219 29.067 0.152 RESID 46 (W): H 8.043 8.043 8.039 0.004 RESID 47 (N): N 116.564 116.564 117.869 -1.305 RESID 47 (N): HA 4.626 4.626 4.752 -0.126 RESID 47 (N): C 176.904 176.904 177.385 -0.481 RESID 47 (N): CA 55.045 55.045 55.753 -0.708 RESID 47 (N): CB 38.563 38.563 39.100 -0.537 RESID 47 (N): H 8.174 8.174 8.780 -0.606 RESID 48 (W): N 121.421 121.421 121.363 0.058 RESID 48 (W): HA 4.367 4.367 4.670 -0.303 RESID 48 (W): CA 59.517 59.517 58.098 1.419 RESID 48 (W): CB 28.893 28.893 29.531 -0.638 RESID 48 (W): H 8.145 8.145 8.172 -0.027 RESID 49 (F): N 118.299 118.299 121.056 -2.757 RESID 49 (F): HA 4.252 4.252 3.728 0.524 RESID 49 (F): C 175.565 175.565 175.400 0.165 RESID 49 (F): CA 58.887 58.887 58.043 0.844 RESID 49 (F): CB 38.671 38.671 38.593 0.078 RESID 49 (F): H 8.036 8.036 7.716 0.320 RESID 50 (N): N 118.836 118.836 119.323 -0.487 RESID 50 (N): HA 4.626 4.626 4.177 0.449 RESID 50 (N): C 176.439 176.439 176.353 0.086 RESID 50 (N): CA 53.215 53.215 54.755 -1.540 RESID 50 (N): CB 38.128 38.128 37.886 0.242 RESID 50 (N): H 7.795 7.795 7.640 0.155 RESID 51 (I): N 120.218 120.218 115.546 4.672 RESID 51 (I): HA 3.791 3.791 3.909 -0.118 RESID 51 (I): C 177.202 177.202 177.159 0.043 RESID 51 (I): CA 63.102 63.102 65.039 -1.937 RESID 51 (I): CB 37.367 37.367 37.069 0.298 RESID 51 (I): H 8.147 8.147 6.998 1.149 RESID 52 (T): N 115.352 115.352 112.797 2.555 RESID 52 (T): HA 4.031 4.031 4.008 0.023 RESID 52 (T): C 176.095 176.095 176.596 -0.501 RESID 52 (T): CA 65.148 65.148 65.324 -0.176 RESID 52 (T): CB 68.277 68.277 68.162 0.115 RESID 52 (T): H 8.009 8.009 7.423 0.586 RESID 53 (N): N 119.874 119.874 121.304 -1.430 RESID 53 (N): HA 4.636 4.636 4.243 0.393 RESID 53 (N): C 176.530 176.530 177.024 -0.494 RESID 53 (N): CA 54.457 54.457 56.103 -1.646 RESID 53 (N): CB 37.802 37.802 37.974 -0.172 RESID 53 (N): H 7.972 7.972 7.122 0.850 RESID 54 (W): N 120.192 120.192 119.395 0.797 RESID 54 (W): HA 4.655 4.655 4.583 0.072 RESID 54 (W): CA 58.643 58.643 58.180 0.463 RESID 54 (W): CB 29.165 29.165 29.341 -0.176 RESID 54 (W): H 7.897 7.897 7.340 0.557 RESID 55 (L): N 118.354 118.354 121.838 -3.484 RESID 55 (L): HA 4.088 4.088 3.882 0.206 RESID 55 (L): C 177.975 177.975 178.570 -0.595 RESID 55 (L): CA 56.470 56.470 58.525 -2.055 RESID 55 (L): CB 40.898 40.898 41.941 -1.043 RESID 55 (L): H 7.931 7.931 7.852 0.079 RESID 56 (W): N 118.335 118.335 116.794 1.541 RESID 56 (W): HA 4.367 4.367 4.351 0.016 RESID 56 (W): C 176.863 176.863 178.269 -1.406 RESID 56 (W): CA 59.070 59.070 61.044 -1.974 RESID 56 (W): CB 28.839 28.839 28.978 -0.139 RESID 56 (W): H 7.665 7.665 7.951 -0.286 RESID 57 (Y): N 116.808 116.808 119.912 -3.104 RESID 57 (Y): HA 4.172 4.172 4.392 -0.220 RESID 57 (Y): C 176.085 176.085 177.194 -1.109 RESID 57 (Y): CA 59.865 59.865 61.189 -1.324 RESID 57 (Y): CB 38.563 38.563 39.292 -0.729 RESID 57 (Y): H 7.578 7.578 7.924 -0.346 RESID 58 (I): N 115.526 115.526 112.642 2.884 RESID 58 (I): HA 4.265 4.265 4.392 -0.127 RESID 58 (I): C 174.782 174.782 175.809 -1.027 RESID 58 (I): CA 60.940 60.940 61.680 -0.740 RESID 58 (I): CB 38.182 38.182 38.590 -0.408 RESID 58 (I): H 7.586 7.586 7.954 -0.368 N HA C CA CB H RESID 3 (I): -1.243 ----- ----- -1.928 1.508 -0.081 RESID 5 (E): -0.521 0.090 0.339 -1.198 -0.063 -0.825 RESID 6 (A): 11.314 0.099 ----- 0.559 -5.162 0.556 RESID 8 (R): 2.136 -0.420 -0.025 -1.200 -2.182 0.273 RESID 9 (D): -3.052 ----- 1.407 -1.715 -0.379 -0.382 RESID 10 (G): 3.658 ----- 0.310 0.119 ----- 1.082 RESID 11 (Q): -0.122 ----- 0.340 -1.442 0.705 0.622 RESID 12 (A): -1.988 0.287 2.664 -0.792 -1.061 -0.218 RESID 13 (Y): 2.033 ----- 0.441 1.804 1.337 1.037 RESID 14 (V): -8.955 ----- -1.185 -0.329 -2.604 0.640 RESID 15 (R): 0.989 ----- -0.210 -2.336 2.585 -0.062 RESID 16 (K): 1.535 ----- 0.591 0.095 1.482 0.411 RESID 17 (D): 3.487 ----- -0.527 1.666 0.686 1.746 RESID 18 (G): 0.179 ----- -0.131 0.057 ----- 0.977 RESID 19 (E): -0.244 0.833 1.532 0.494 0.324 -0.393 RESID 20 (W): -0.170 -0.917 0.489 0.531 0.192 1.791 RESID 21 (V): -0.915 0.481 -0.231 -1.055 -0.770 1.572 RESID 22 (L): -1.522 0.169 0.285 0.226 0.097 -0.259 RESID 23 (L): 1.700 ----- 0.211 -0.442 -0.305 0.431 RESID 24 (S): -3.237 0.506 0.280 -0.938 -0.782 0.502 RESID 25 (T): 1.533 -0.220 ----- -0.320 0.067 -0.898 RESID 26 (F): -1.648 -0.331 -0.456 -1.706 -0.006 -0.617 RESID 27 (L): -1.234 0.247 -0.283 -1.431 -1.123 -0.391 RESID 28 (G): 3.645 ----- 0.120 0.149 ----- 0.384 RESID 29 (S): 0.817 -0.031 -0.261 -0.583 -0.349 0.563 RESID 30 (S): 4.031 0.357 0.493 -1.398 1.510 -0.258 RESID 31 (G): 2.723 ----- -0.616 -0.142 ----- 0.744 RESID 32 (N): 1.449 0.173 -0.316 0.783 1.174 -0.384 RESID 33 (E): 1.735 0.306 ----- -1.494 -0.036 0.122 RESID 34 (Q): 3.096 0.244 ----- -2.531 0.121 0.824 RESID 35 (E): 2.631 0.160 -1.676 -1.754 -0.037 0.724 RESID 36 (L): 5.558 0.225 ----- -0.809 -0.318 0.935 RESID 38 (E): 0.416 0.276 -0.963 -3.248 -0.822 0.620 RESID 39 (L): 3.788 2.113 ----- -0.985 -0.049 1.299 RESID 40 (D): 3.699 0.288 ----- -1.657 ----- 0.091 RESID 41 (K): 2.172 -0.165 ----- -0.102 ----- 0.355 RESID 42 (W): -0.362 0.097 -0.768 -0.452 0.975 -0.352 RESID 43 (A): 1.469 0.037 -6.801 -0.403 0.088 0.192 RESID 44 (S): -1.798 0.072 -0.041 -0.810 -0.286 -0.161 RESID 45 (L): 0.501 -0.074 ----- -0.265 -0.648 0.352 RESID 46 (W): 0.057 0.320 -1.304 -2.257 0.152 0.004 RESID 47 (N): -1.305 -0.126 -0.481 -0.708 -0.537 -0.606 RESID 48 (W): 0.058 -0.303 ----- 1.419 -0.638 -0.027 RESID 49 (F): -2.757 0.524 0.165 0.844 0.078 0.320 RESID 50 (N): -0.487 0.449 0.086 -1.540 0.242 0.155 RESID 51 (I): 4.672 -0.118 0.043 -1.937 0.298 1.149 RESID 52 (T): 2.555 0.023 -0.501 -0.176 0.115 0.586 RESID 53 (N): -1.430 0.393 -0.494 -1.646 -0.172 0.850 RESID 54 (W): 0.797 0.072 ----- 0.463 -0.176 0.557 RESID 55 (L): -3.484 0.206 -0.595 -2.055 -1.043 0.079 RESID 56 (W): 1.541 0.016 -1.406 -1.974 -0.139 -0.286 RESID 57 (Y): -3.104 -0.220 -1.109 -1.324 -0.729 -0.346 RESID 58 (I): 2.884 -0.127 -1.027 -0.740 -0.408 -0.368 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 54 Average Difference: -0.727 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 44 Average Difference: -0.166 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.322 ppm Count: 42 Average Difference: 0.267 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 54 Average Difference: 0.751 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 48 Average Difference: 0.191 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 54 Average Difference: -0.283 +/- 0.634 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.794 -0.324 RESID 2 (Y): C 176.535 176.535 175.258 1.277 RESID 2 (Y): CA 55.995 55.995 57.685 -1.690 RESID 2 (Y): CB 37.313 37.313 39.718 -2.405 RESID 2 (Y): H 7.951 7.951 7.869 0.082 RESID 3 (I): N 118.307 118.307 121.830 -3.523 RESID 3 (I): CA 58.968 58.968 59.255 -0.287 RESID 3 (I): CB 38.074 38.074 37.897 0.177 RESID 3 (I): H 8.381 8.381 8.295 0.086 RESID 5 (E): N 118.785 118.785 123.259 -4.474 RESID 5 (E): HA 4.255 4.255 4.110 0.145 RESID 5 (E): C 176.267 176.267 176.267 0.000 RESID 5 (E): CA 55.959 55.959 56.514 -0.555 RESID 5 (E): CB 30.034 30.034 30.519 -0.485 RESID 5 (E): H 7.710 7.710 8.554 -0.844 RESID 6 (A): N 131.546 131.546 119.002 12.544 RESID 6 (A): HA 3.575 3.575 4.257 -0.682 RESID 6 (A): CA 50.959 50.959 52.188 -1.229 RESID 6 (A): CB 14.389 14.389 17.170 -2.781 RESID 6 (A): H 8.338 8.338 8.170 0.168 RESID 8 (R): N 126.915 126.915 121.557 5.358 RESID 8 (R): HA 4.070 4.070 4.364 -0.294 RESID 8 (R): C 175.110 175.110 175.114 -0.004 RESID 8 (R): CA 54.699 54.699 55.890 -1.191 RESID 8 (R): CB 28.078 28.078 29.689 -1.611 RESID 8 (R): H 8.725 8.725 8.427 0.298 RESID 9 (D): N 123.653 123.653 122.751 0.902 RESID 9 (D): C 178.015 178.015 176.896 1.119 RESID 9 (D): CA 52.747 52.747 54.278 -1.531 RESID 9 (D): CB 40.844 40.844 41.237 -0.393 RESID 9 (D): H 8.432 8.432 8.181 0.251 RESID 10 (G): N 111.908 111.908 108.076 3.832 RESID 10 (G): C 174.822 174.822 174.661 0.161 RESID 10 (G): CA 45.244 45.244 45.435 -0.191 RESID 10 (G): H 9.727 9.727 8.607 1.120 RESID 11 (Q): N 118.395 118.395 118.667 -0.272 RESID 11 (Q): C 174.711 174.711 174.669 0.042 RESID 11 (Q): CA 53.398 53.398 54.976 -1.578 RESID 11 (Q): CB 30.306 30.306 29.707 0.599 RESID 11 (Q): H 8.416 8.416 7.845 0.571 RESID 12 (A): N 121.020 121.020 123.259 -2.239 RESID 12 (A): HA 4.943 4.943 4.667 0.276 RESID 12 (A): C 177.990 177.990 175.378 2.612 RESID 12 (A): CA 50.511 50.511 51.336 -0.825 RESID 12 (A): CB 20.147 20.147 20.965 -0.818 RESID 12 (A): H 7.933 7.933 8.150 -0.217 RESID 13 (Y): N 121.755 121.755 119.917 1.838 RESID 13 (Y): C 175.519 175.519 174.218 1.301 RESID 13 (Y): CA 59.090 59.090 57.458 1.632 RESID 13 (Y): CB 43.180 43.180 41.944 1.236 RESID 13 (Y): H 9.575 9.575 8.578 0.997 RESID 14 (V): N 112.251 112.251 120.141 -7.890 RESID 14 (V): C 174.074 174.074 175.036 -0.962 RESID 14 (V): CA 59.090 59.090 59.236 -0.146 RESID 14 (V): CB 32.750 32.750 35.477 -2.728 RESID 14 (V): H 9.659 9.659 8.436 1.223 RESID 15 (R): N 124.657 124.657 122.542 2.115 RESID 15 (R): C 174.948 174.948 175.276 -0.328 RESID 15 (R): CA 53.520 53.520 55.976 -2.456 RESID 15 (R): CB 32.533 32.533 30.190 2.343 RESID 15 (R): H 8.503 8.503 8.557 -0.054 RESID 16 (K): N 128.240 128.240 125.519 2.721 RESID 16 (K): C 175.974 175.974 175.219 0.755 RESID 16 (K): CA 55.776 55.776 55.676 0.100 RESID 16 (K): CB 36.553 36.553 35.160 1.393 RESID 16 (K): H 9.052 9.052 8.327 0.725 RESID 17 (D): N 130.562 130.562 125.327 5.235 RESID 17 (D): C 175.822 175.822 175.824 -0.002 RESID 17 (D): CA 56.447 56.447 55.204 1.243 RESID 17 (D): CB 40.192 40.192 39.033 1.159 RESID 17 (D): H 10.886 10.886 9.130 1.756 RESID 18 (G): N 104.754 104.754 105.047 -0.293 RESID 18 (G): C 173.104 173.104 173.821 -0.717 RESID 18 (G): CA 45.244 45.244 45.467 -0.223 RESID 18 (G): H 9.353 9.353 8.210 1.143 RESID 19 (E): N 117.501 117.501 117.782 -0.281 RESID 19 (E): HA 4.648 4.648 4.385 0.263 RESID 19 (E): C 176.166 176.166 174.739 1.427 RESID 19 (E): CA 53.865 53.865 54.115 -0.250 RESID 19 (E): CB 33.130 33.130 34.196 -1.066 RESID 19 (E): H 7.813 7.813 8.053 -0.240 RESID 20 (W): N 122.768 122.768 122.244 0.524 RESID 20 (W): HA 4.667 4.667 5.342 -0.675 RESID 20 (W): C 176.302 176.302 176.530 -0.228 RESID 20 (W): CA 55.878 55.878 56.442 -0.564 RESID 20 (W): CB 29.545 29.545 30.249 -0.704 RESID 20 (W): H 9.094 9.094 8.305 0.789 RESID 21 (V): N 123.071 123.071 125.658 -2.587 RESID 21 (V): HA 4.985 4.985 4.511 0.474 RESID 21 (V): C 175.640 175.640 175.401 0.239 RESID 21 (V): CA 59.537 59.537 61.171 -1.634 RESID 21 (V): CB 34.651 34.651 34.868 -0.217 RESID 21 (V): H 9.868 9.868 8.356 1.512 RESID 22 (L): N 127.193 127.193 129.048 -1.855 RESID 22 (L): HA 4.422 4.422 4.181 0.241 RESID 22 (L): C 179.268 179.268 178.689 0.579 RESID 22 (L): CA 55.634 55.634 55.412 0.222 RESID 22 (L): CB 41.279 41.279 41.032 0.247 RESID 22 (L): H 8.812 8.812 8.944 -0.131 RESID 23 (L): N 126.386 126.386 122.962 3.424 RESID 23 (L): C 178.844 178.844 178.946 -0.102 RESID 23 (L): CA 57.403 57.403 58.348 -0.945 RESID 23 (L): CB 41.061 41.061 41.287 -0.226 RESID 23 (L): H 8.562 8.562 8.356 0.206 RESID 24 (S): N 113.100 113.100 116.005 -2.905 RESID 24 (S): HA 4.621 4.621 4.039 0.582 RESID 24 (S): C 176.676 176.676 176.353 0.323 RESID 24 (S): CA 60.960 60.960 61.742 -0.782 RESID 24 (S): CB 61.650 61.650 62.640 -0.990 RESID 24 (S): H 9.098 9.098 8.438 0.660 RESID 25 (T): N 116.715 116.715 113.078 3.637 RESID 25 (T): HA 3.915 3.915 4.124 -0.209 RESID 25 (T): CA 64.599 64.599 64.768 -0.169 RESID 25 (T): CB 68.657 68.657 68.973 -0.316 RESID 25 (T): H 7.238 7.238 7.954 -0.716 RESID 26 (F): N 118.488 118.488 119.991 -1.503 RESID 26 (F): HA 4.110 4.110 4.427 -0.317 RESID 26 (F): C 176.181 176.181 176.231 -0.050 RESID 26 (F): CA 58.627 58.627 60.367 -1.740 RESID 26 (F): CB 39.793 39.793 39.614 0.179 RESID 26 (F): H 7.945 7.945 8.173 -0.228 RESID 27 (L): N 118.525 118.525 119.370 -0.845 RESID 27 (L): HA 4.523 4.523 4.236 0.287 RESID 27 (L): C 177.752 177.752 177.747 0.005 RESID 27 (L): CA 54.679 54.679 56.853 -2.174 RESID 27 (L): CB 41.333 41.333 42.662 -1.329 RESID 27 (L): H 7.290 7.290 7.717 -0.427 RESID 28 (G): N 108.823 108.823 101.937 6.886 RESID 28 (G): C 174.630 174.630 173.621 1.009 RESID 28 (G): CA 45.374 45.374 45.748 -0.374 RESID 28 (G): H 8.242 8.242 7.685 0.557 RESID 29 (S): N 116.210 116.210 116.197 0.013 RESID 29 (S): HA 4.626 4.626 4.292 0.334 RESID 29 (S): C 175.312 175.312 174.064 1.248 RESID 29 (S): CA 57.992 57.992 58.398 -0.406 RESID 29 (S): CB 63.605 63.605 62.990 0.615 RESID 29 (S): H 8.310 8.310 8.357 -0.047 RESID 30 (S): N 118.892 118.892 112.813 6.079 RESID 30 (S): HA 4.597 4.597 4.175 0.422 RESID 30 (S): C 175.479 175.479 175.401 0.078 RESID 30 (S): CA 58.582 58.582 59.634 -1.052 RESID 30 (S): CB 63.605 63.605 62.074 1.531 RESID 30 (S): H 8.593 8.593 8.569 0.024 RESID 31 (G): N 111.354 111.354 107.774 3.580 RESID 31 (G): C 174.428 174.428 174.960 -0.532 RESID 31 (G): CA 45.456 45.456 45.466 -0.010 RESID 31 (G): H 8.584 8.584 7.798 0.786 RESID 32 (N): N 119.486 119.486 115.426 4.060 RESID 32 (N): HA 4.817 4.817 4.761 0.056 RESID 32 (N): C 175.928 175.928 175.428 0.500 RESID 32 (N): CA 53.215 53.215 53.465 -0.250 RESID 32 (N): CB 38.780 38.780 39.182 -0.402 RESID 32 (N): H 8.393 8.393 8.022 0.371 RESID 33 (E): N 122.031 122.031 120.635 1.396 RESID 33 (E): HA 4.271 4.271 4.053 0.218 RESID 33 (E): CA 57.426 57.426 58.958 -1.532 RESID 33 (E): CB 29.328 29.328 29.102 0.225 RESID 33 (E): H 8.711 8.711 8.784 -0.073 RESID 34 (Q): N 120.866 120.866 118.326 2.540 RESID 34 (Q): HA 4.271 4.271 3.953 0.318 RESID 34 (Q): CA 56.226 56.226 59.067 -2.841 RESID 34 (Q): CB 28.839 28.839 28.573 0.266 RESID 34 (Q): H 8.438 8.438 8.237 0.201 RESID 35 (E): N 122.323 122.323 120.098 2.225 RESID 35 (E): HA 4.319 4.319 4.092 0.227 RESID 35 (E): C 177.176 177.176 178.962 -1.786 RESID 35 (E): CA 56.996 56.996 58.823 -1.827 RESID 35 (E): CB 29.545 29.545 29.377 0.168 RESID 35 (E): H 8.424 8.424 7.800 0.624 RESID 36 (L): N 122.904 122.904 117.204 5.700 RESID 36 (L): HA 4.319 4.319 4.089 0.230 RESID 36 (L): CA 55.898 55.898 56.570 -0.672 RESID 36 (L): CB 41.496 41.496 42.001 -0.505 RESID 36 (L): H 8.342 8.342 7.311 1.031 RESID 38 (E): N 121.931 121.931 120.751 1.180 RESID 38 (E): HA 4.396 4.396 4.126 0.270 RESID 38 (E): C 177.318 177.318 178.137 -0.819 RESID 38 (E): CA 56.366 56.366 59.245 -2.880 RESID 38 (E): CB 29.328 29.328 29.572 -0.244 RESID 38 (E): H 8.342 8.342 8.018 0.324 RESID 39 (L): N 123.317 123.317 119.484 3.833 RESID 39 (L): HA 4.348 4.348 2.465 1.883 RESID 39 (L): CA 56.833 56.833 58.292 -1.459 RESID 39 (L): CB 41.387 41.387 41.486 -0.099 RESID 39 (L): H 8.342 8.342 6.963 1.379 RESID 40 (D): N 119.726 119.726 116.313 3.413 RESID 40 (D): HA 4.571 4.571 4.239 0.332 RESID 40 (D): CA 55.589 55.589 57.353 -1.764 RESID 40 (D): H 8.530 8.530 8.461 0.069 RESID 41 (K): N 121.200 121.200 119.273 1.927 RESID 41 (K): HA 4.164 4.164 4.328 -0.164 RESID 41 (K): CA 58.220 58.220 58.468 -0.248 RESID 41 (K): H 8.145 8.145 7.630 0.515 RESID 42 (W): N 120.615 120.615 120.550 0.065 RESID 42 (W): HA 4.597 4.597 4.369 0.228 RESID 42 (W): C 177.641 177.641 178.459 -0.818 RESID 42 (W): CA 58.561 58.561 58.599 -0.038 RESID 42 (W): CB 28.839 28.839 27.953 0.886 RESID 42 (W): H 8.025 8.025 8.462 -0.437 RESID 43 (A): N 122.056 122.056 120.240 1.816 RESID 43 (A): HA 4.140 4.140 4.122 0.018 RESID 43 (A): C 172.776 172.776 179.622 -6.846 RESID 43 (A): CA 54.864 54.864 55.020 -0.156 RESID 43 (A): CB 17.974 17.974 17.863 0.111 RESID 43 (A): H 8.199 8.199 7.992 0.207 RESID 44 (S): N 113.378 113.378 114.432 -1.054 RESID 44 (S): HA 4.376 4.376 4.292 0.084 RESID 44 (S): C 176.767 176.767 176.827 -0.060 RESID 44 (S): CA 60.980 60.980 62.136 -1.156 RESID 44 (S): CB 62.410 62.410 63.082 -0.672 RESID 44 (S): H 8.210 8.210 8.158 0.052 RESID 45 (L): N 123.425 123.425 121.729 1.696 RESID 45 (L): HA 4.194 4.194 4.312 -0.118 RESID 45 (L): CA 57.606 57.606 57.519 0.087 RESID 45 (L): CB 41.170 41.170 41.610 -0.440 RESID 45 (L): H 7.906 7.906 7.599 0.307 RESID 46 (W): N 118.572 118.572 120.469 -1.897 RESID 46 (W): HA 4.655 4.655 4.314 0.341 RESID 46 (W): C 177.838 177.838 178.347 -0.509 RESID 46 (W): CA 58.907 58.907 60.253 -1.346 RESID 46 (W): CB 29.219 29.219 29.470 -0.251 RESID 46 (W): H 8.043 8.043 8.246 -0.203 RESID 47 (N): N 116.564 116.564 117.736 -1.172 RESID 47 (N): HA 4.626 4.626 4.573 0.053 RESID 47 (N): C 176.904 176.904 177.516 -0.612 RESID 47 (N): CA 55.045 55.045 55.567 -0.522 RESID 47 (N): CB 38.563 38.563 38.493 0.070 RESID 47 (N): H 8.174 8.174 8.746 -0.572 RESID 48 (W): N 121.421 121.421 121.288 0.133 RESID 48 (W): HA 4.367 4.367 4.604 -0.237 RESID 48 (W): CA 59.517 59.517 58.182 1.335 RESID 48 (W): CB 28.893 28.893 28.916 -0.023 RESID 48 (W): H 8.145 8.145 8.168 -0.023 RESID 49 (F): N 118.299 118.299 121.462 -3.163 RESID 49 (F): HA 4.252 4.252 3.719 0.533 RESID 49 (F): C 175.565 175.565 175.097 0.468 RESID 49 (F): CA 58.887 58.887 57.700 1.187 RESID 49 (F): CB 38.671 38.671 38.386 0.285 RESID 49 (F): H 8.036 8.036 7.530 0.506 RESID 50 (N): N 118.836 118.836 119.290 -0.454 RESID 50 (N): HA 4.626 4.626 3.886 0.740 RESID 50 (N): C 176.439 176.439 176.481 -0.042 RESID 50 (N): CA 53.215 53.215 54.840 -1.625 RESID 50 (N): CB 38.128 38.128 38.245 -0.117 RESID 50 (N): H 7.795 7.795 7.415 0.380 RESID 51 (I): N 120.218 120.218 116.791 3.427 RESID 51 (I): HA 3.791 3.791 3.719 0.072 RESID 51 (I): C 177.202 177.202 177.269 -0.067 RESID 51 (I): CA 63.102 63.102 64.868 -1.766 RESID 51 (I): CB 37.367 37.367 37.086 0.281 RESID 51 (I): H 8.147 8.147 6.887 1.260 RESID 52 (T): N 115.352 115.352 113.818 1.534 RESID 52 (T): HA 4.031 4.031 3.780 0.251 RESID 52 (T): C 176.095 176.095 176.113 -0.018 RESID 52 (T): CA 65.148 65.148 64.885 0.263 RESID 52 (T): CB 68.277 68.277 67.854 0.423 RESID 52 (T): H 8.009 8.009 7.206 0.803 RESID 53 (N): N 119.874 119.874 120.267 -0.393 RESID 53 (N): HA 4.636 4.636 4.351 0.285 RESID 53 (N): C 176.530 176.530 177.612 -1.082 RESID 53 (N): CA 54.457 54.457 56.313 -1.856 RESID 53 (N): CB 37.802 37.802 37.725 0.077 RESID 53 (N): H 7.972 7.972 6.908 1.064 RESID 54 (W): N 120.192 120.192 119.665 0.527 RESID 54 (W): HA 4.655 4.655 4.543 0.112 RESID 54 (W): CA 58.643 58.643 58.460 0.183 RESID 54 (W): CB 29.165 29.165 29.138 0.027 RESID 54 (W): H 7.897 7.897 7.190 0.707 RESID 55 (L): N 118.354 118.354 122.056 -3.702 RESID 55 (L): HA 4.088 4.088 3.670 0.418 RESID 55 (L): C 177.975 177.975 178.257 -0.282 RESID 55 (L): CA 56.470 56.470 58.431 -1.961 RESID 55 (L): CB 40.898 40.898 41.440 -0.542 RESID 55 (L): H 7.931 7.931 7.556 0.375 RESID 56 (W): N 118.335 118.335 117.194 1.141 RESID 56 (W): HA 4.367 4.367 4.317 0.050 RESID 56 (W): C 176.863 176.863 178.331 -1.468 RESID 56 (W): CA 59.070 59.070 59.618 -0.548 RESID 56 (W): CB 28.839 28.839 29.022 -0.183 RESID 56 (W): H 7.665 7.665 7.252 0.413 RESID 57 (Y): N 116.808 116.808 119.040 -2.232 RESID 57 (Y): HA 4.172 4.172 4.431 -0.260 RESID 57 (Y): C 176.085 176.085 176.598 -0.513 RESID 57 (Y): CA 59.865 59.865 60.768 -0.903 RESID 57 (Y): CB 38.563 38.563 38.827 -0.264 RESID 57 (Y): H 7.578 7.578 7.364 0.214 RESID 58 (I): N 115.526 115.526 117.561 -2.035 RESID 58 (I): HA 4.265 4.265 4.135 0.130 RESID 58 (I): C 174.782 174.782 175.603 -0.821 RESID 58 (I): CA 60.940 60.940 61.478 -0.538 RESID 58 (I): CB 38.182 38.182 38.718 -0.536 RESID 58 (I): H 7.586 7.586 8.301 -0.715 N HA C CA CB H RESID 3 (I): -3.523 ----- ----- -0.287 0.177 0.086 RESID 5 (E): -4.474 0.145 0.000 -0.555 -0.485 -0.844 RESID 6 (A): 12.544 -0.682 ----- -1.229 -2.781 0.168 RESID 8 (R): 5.358 -0.294 -0.004 -1.191 -1.611 0.298 RESID 9 (D): 0.902 ----- 1.119 -1.531 -0.393 0.251 RESID 10 (G): 3.832 ----- 0.161 -0.191 ----- 1.120 RESID 11 (Q): -0.272 ----- 0.042 -1.578 0.599 0.571 RESID 12 (A): -2.239 0.276 2.612 -0.825 -0.818 -0.217 RESID 13 (Y): 1.838 ----- 1.301 1.632 1.236 0.997 RESID 14 (V): -7.890 ----- -0.962 -0.146 -2.728 1.223 RESID 15 (R): 2.115 ----- -0.328 -2.456 2.343 -0.054 RESID 16 (K): 2.721 ----- 0.755 0.100 1.393 0.725 RESID 17 (D): 5.235 ----- -0.002 1.243 1.159 1.756 RESID 18 (G): -0.293 ----- -0.717 -0.223 ----- 1.143 RESID 19 (E): -0.281 0.263 1.427 -0.250 -1.066 -0.240 RESID 20 (W): 0.524 -0.675 -0.228 -0.564 -0.704 0.789 RESID 21 (V): -2.587 0.474 0.239 -1.634 -0.217 1.512 RESID 22 (L): -1.855 0.241 0.579 0.222 0.247 -0.131 RESID 23 (L): 3.424 ----- -0.102 -0.945 -0.226 0.206 RESID 24 (S): -2.905 0.582 0.323 -0.782 -0.990 0.660 RESID 25 (T): 3.637 -0.209 ----- -0.169 -0.316 -0.716 RESID 26 (F): -1.503 -0.317 -0.050 -1.740 0.179 -0.228 RESID 27 (L): -0.845 0.287 0.005 -2.174 -1.329 -0.427 RESID 28 (G): 6.886 ----- 1.009 -0.374 ----- 0.557 RESID 29 (S): 0.013 0.334 1.248 -0.406 0.615 -0.047 RESID 30 (S): 6.079 0.422 0.078 -1.052 1.531 0.024 RESID 31 (G): 3.580 ----- -0.532 -0.010 ----- 0.786 RESID 32 (N): 4.060 0.056 0.500 -0.250 -0.402 0.371 RESID 33 (E): 1.396 0.218 ----- -1.532 0.225 -0.073 RESID 34 (Q): 2.540 0.318 ----- -2.841 0.266 0.201 RESID 35 (E): 2.225 0.227 -1.786 -1.827 0.168 0.624 RESID 36 (L): 5.700 0.230 ----- -0.672 -0.505 1.031 RESID 38 (E): 1.180 0.270 -0.819 -2.880 -0.244 0.324 RESID 39 (L): 3.833 1.883 ----- -1.459 -0.099 1.379 RESID 40 (D): 3.413 0.332 ----- -1.764 ----- 0.069 RESID 41 (K): 1.927 -0.164 ----- -0.248 ----- 0.515 RESID 42 (W): 0.065 0.228 -0.818 -0.038 0.886 -0.437 RESID 43 (A): 1.816 0.018 -6.846 -0.156 0.111 0.207 RESID 44 (S): -1.054 0.084 -0.060 -1.156 -0.672 0.052 RESID 45 (L): 1.696 -0.118 ----- 0.087 -0.440 0.307 RESID 46 (W): -1.897 0.341 -0.509 -1.346 -0.251 -0.203 RESID 47 (N): -1.172 0.053 -0.612 -0.522 0.070 -0.572 RESID 48 (W): 0.133 -0.237 ----- 1.335 -0.023 -0.023 RESID 49 (F): -3.163 0.533 0.468 1.187 0.285 0.506 RESID 50 (N): -0.454 0.740 -0.042 -1.625 -0.117 0.380 RESID 51 (I): 3.427 0.072 -0.067 -1.766 0.281 1.260 RESID 52 (T): 1.534 0.251 -0.018 0.263 0.423 0.803 RESID 53 (N): -0.393 0.285 -1.082 -1.856 0.077 1.064 RESID 54 (W): 0.527 0.112 ----- 0.183 0.027 0.707 RESID 55 (L): -3.702 0.418 -0.282 -1.961 -0.542 0.375 RESID 56 (W): 1.141 0.050 -1.468 -0.548 -0.183 0.413 RESID 57 (Y): -2.232 -0.260 -0.513 -0.903 -0.264 0.214 RESID 58 (I): -2.035 0.130 -0.821 -0.538 -0.536 -0.715 DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 54 Average Difference: -0.930 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 44 Average Difference: -0.169 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.344 ppm Count: 42 Average Difference: 0.132 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 54 Average Difference: 0.771 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 48 Average Difference: 0.168 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 54 Average Difference: -0.349 +/- 0.587 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 121.177 -0.707 RESID 2 (Y): C 176.535 176.535 175.277 1.258 RESID 2 (Y): CA 55.995 55.995 58.052 -2.057 RESID 2 (Y): CB 37.313 37.313 39.235 -1.922 RESID 2 (Y): H 7.951 7.951 8.155 -0.204 RESID 3 (I): N 118.307 118.307 119.808 -1.501 RESID 3 (I): CA 58.968 58.968 60.787 -1.819 RESID 3 (I): CB 38.074 38.074 37.069 1.005 RESID 3 (I): H 8.381 8.381 7.910 0.471 RESID 5 (E): N 118.785 118.785 123.778 -4.993 RESID 5 (E): HA 4.255 4.255 4.173 0.082 RESID 5 (E): C 176.267 176.267 174.981 1.286 RESID 5 (E): CA 55.959 55.959 56.674 -0.715 RESID 5 (E): CB 30.034 30.034 30.309 -0.275 RESID 5 (E): H 7.710 7.710 8.536 -0.826 RESID 6 (A): N 131.546 131.546 120.130 11.416 RESID 6 (A): HA 3.575 3.575 3.689 -0.114 RESID 6 (A): CA 50.959 50.959 49.759 1.200 RESID 6 (A): CB 14.389 14.389 19.845 -5.456 RESID 6 (A): H 8.338 8.338 8.173 0.165 RESID 8 (R): N 126.915 126.915 121.547 5.368 RESID 8 (R): HA 4.070 4.070 4.531 -0.461 RESID 8 (R): C 175.110 175.110 175.368 -0.258 RESID 8 (R): CA 54.699 54.699 56.081 -1.382 RESID 8 (R): CB 28.078 28.078 31.254 -3.176 RESID 8 (R): H 8.725 8.725 8.392 0.333 RESID 9 (D): N 123.653 123.653 124.453 -0.800 RESID 9 (D): C 178.015 178.015 177.215 0.800 RESID 9 (D): CA 52.747 52.747 54.260 -1.513 RESID 9 (D): CB 40.844 40.844 41.288 -0.444 RESID 9 (D): H 8.432 8.432 8.623 -0.191 RESID 10 (G): N 111.908 111.908 108.054 3.854 RESID 10 (G): C 174.822 174.822 174.798 0.024 RESID 10 (G): CA 45.244 45.244 45.014 0.230 RESID 10 (G): H 9.727 9.727 8.596 1.131 RESID 11 (Q): N 118.395 118.395 120.461 -2.066 RESID 11 (Q): C 174.711 174.711 174.416 0.295 RESID 11 (Q): CA 53.398 53.398 54.754 -1.356 RESID 11 (Q): CB 30.306 30.306 30.404 -0.098 RESID 11 (Q): H 8.416 8.416 8.040 0.376 RESID 12 (A): N 121.020 121.020 122.316 -1.296 RESID 12 (A): HA 4.943 4.943 4.170 0.773 RESID 12 (A): C 177.990 177.990 175.173 2.817 RESID 12 (A): CA 50.511 50.511 50.750 -0.239 RESID 12 (A): CB 20.147 20.147 20.759 -0.612 RESID 12 (A): H 7.933 7.933 8.098 -0.165 RESID 13 (Y): N 121.755 121.755 119.230 2.525 RESID 13 (Y): C 175.519 175.519 174.613 0.906 RESID 13 (Y): CA 59.090 59.090 56.075 3.015 RESID 13 (Y): CB 43.180 43.180 41.288 1.892 RESID 13 (Y): H 9.575 9.575 8.152 1.423 RESID 14 (V): N 112.251 112.251 120.716 -8.465 RESID 14 (V): C 174.074 174.074 174.866 -0.792 RESID 14 (V): CA 59.090 59.090 58.900 0.190 RESID 14 (V): CB 32.750 32.750 34.934 -2.184 RESID 14 (V): H 9.659 9.659 9.074 0.585 RESID 15 (R): N 124.657 124.657 122.567 2.090 RESID 15 (R): C 174.948 174.948 175.536 -0.588 RESID 15 (R): CA 53.520 53.520 55.992 -2.472 RESID 15 (R): CB 32.533 32.533 30.148 2.385 RESID 15 (R): H 8.503 8.503 8.517 -0.014 RESID 16 (K): N 128.240 128.240 125.681 2.559 RESID 16 (K): C 175.974 175.974 175.341 0.633 RESID 16 (K): CA 55.776 55.776 55.786 -0.010 RESID 16 (K): CB 36.553 36.553 35.598 0.955 RESID 16 (K): H 9.052 9.052 8.689 0.363 RESID 17 (D): N 130.562 130.562 126.578 3.984 RESID 17 (D): C 175.822 175.822 176.458 -0.636 RESID 17 (D): CA 56.447 56.447 54.754 1.694 RESID 17 (D): CB 40.192 40.192 40.145 0.047 RESID 17 (D): H 10.886 10.886 9.020 1.866 RESID 18 (G): N 104.754 104.754 105.268 -0.514 RESID 18 (G): C 173.104 173.104 173.221 -0.117 RESID 18 (G): CA 45.244 45.244 45.412 -0.168 RESID 18 (G): H 9.353 9.353 8.329 1.024 RESID 19 (E): N 117.501 117.501 117.710 -0.209 RESID 19 (E): HA 4.648 4.648 4.070 0.578 RESID 19 (E): C 176.166 176.166 174.609 1.557 RESID 19 (E): CA 53.865 53.865 53.550 0.315 RESID 19 (E): CB 33.130 33.130 32.481 0.649 RESID 19 (E): H 7.813 7.813 7.991 -0.178 RESID 20 (W): N 122.768 122.768 122.723 0.045 RESID 20 (W): HA 4.667 4.667 5.564 -0.897 RESID 20 (W): C 176.302 176.302 175.766 0.536 RESID 20 (W): CA 55.878 55.878 55.265 0.613 RESID 20 (W): CB 29.545 29.545 29.012 0.533 RESID 20 (W): H 9.094 9.094 7.114 1.980 RESID 21 (V): N 123.071 123.071 124.413 -1.342 RESID 21 (V): HA 4.985 4.985 4.442 0.543 RESID 21 (V): C 175.640 175.640 175.711 -0.071 RESID 21 (V): CA 59.537 59.537 60.615 -1.078 RESID 21 (V): CB 34.651 34.651 34.930 -0.279 RESID 21 (V): H 9.868 9.868 8.445 1.423 RESID 22 (L): N 127.193 127.193 129.187 -1.994 RESID 22 (L): HA 4.422 4.422 4.514 -0.092 RESID 22 (L): C 179.268 179.268 179.008 0.260 RESID 22 (L): CA 55.634 55.634 55.563 0.071 RESID 22 (L): CB 41.279 41.279 41.400 -0.121 RESID 22 (L): H 8.812 8.812 9.079 -0.267 RESID 23 (L): N 126.386 126.386 126.487 -0.101 RESID 23 (L): C 178.844 178.844 178.240 0.604 RESID 23 (L): CA 57.403 57.403 58.091 -0.688 RESID 23 (L): CB 41.061 41.061 41.733 -0.672 RESID 23 (L): H 8.562 8.562 8.094 0.468 RESID 24 (S): N 113.100 113.100 114.957 -1.857 RESID 24 (S): HA 4.621 4.621 4.101 0.520 RESID 24 (S): C 176.676 176.676 176.295 0.381 RESID 24 (S): CA 60.960 60.960 61.498 -0.538 RESID 24 (S): CB 61.650 61.650 62.505 -0.855 RESID 24 (S): H 9.098 9.098 8.512 0.586 RESID 25 (T): N 116.715 116.715 115.340 1.375 RESID 25 (T): HA 3.915 3.915 4.127 -0.212 RESID 25 (T): CA 64.599 64.599 64.546 0.053 RESID 25 (T): CB 68.657 68.657 68.610 0.047 RESID 25 (T): H 7.238 7.238 8.049 -0.811 RESID 26 (F): N 118.488 118.488 118.866 -0.378 RESID 26 (F): HA 4.110 4.110 4.516 -0.406 RESID 26 (F): C 176.181 176.181 176.417 -0.236 RESID 26 (F): CA 58.627 58.627 60.218 -1.591 RESID 26 (F): CB 39.793 39.793 39.638 0.155 RESID 26 (F): H 7.945 7.945 8.167 -0.222 RESID 27 (L): N 118.525 118.525 119.573 -1.048 RESID 27 (L): HA 4.523 4.523 4.234 0.289 RESID 27 (L): C 177.752 177.752 178.347 -0.595 RESID 27 (L): CA 54.679 54.679 56.185 -1.506 RESID 27 (L): CB 41.333 41.333 42.562 -1.230 RESID 27 (L): H 7.290 7.290 7.644 -0.354 RESID 28 (G): N 108.823 108.823 105.503 3.320 RESID 28 (G): C 174.630 174.630 174.222 0.408 RESID 28 (G): CA 45.374 45.374 45.106 0.268 RESID 28 (G): H 8.242 8.242 7.988 0.254 RESID 29 (S): N 116.210 116.210 115.527 0.683 RESID 29 (S): HA 4.626 4.626 4.620 0.006 RESID 29 (S): C 175.312 175.312 176.026 -0.714 RESID 29 (S): CA 57.992 57.992 57.903 0.089 RESID 29 (S): CB 63.605 63.605 63.875 -0.270 RESID 29 (S): H 8.310 8.310 7.865 0.445 RESID 30 (S): N 118.892 118.892 112.563 6.329 RESID 30 (S): HA 4.597 4.597 4.371 0.226 RESID 30 (S): C 175.479 175.479 174.609 0.870 RESID 30 (S): CA 58.582 58.582 59.676 -1.094 RESID 30 (S): CB 63.605 63.605 61.471 2.134 RESID 30 (S): H 8.593 8.593 8.663 -0.070 RESID 31 (G): N 111.354 111.354 110.493 0.861 RESID 31 (G): C 174.428 174.428 175.260 -0.832 RESID 31 (G): CA 45.456 45.456 45.614 -0.158 RESID 31 (G): H 8.584 8.584 7.896 0.688 RESID 32 (N): N 119.486 119.486 118.532 0.954 RESID 32 (N): HA 4.817 4.817 4.643 0.174 RESID 32 (N): C 175.928 175.928 176.391 -0.463 RESID 32 (N): CA 53.215 53.215 52.517 0.698 RESID 32 (N): CB 38.780 38.780 37.831 0.949 RESID 32 (N): H 8.393 8.393 8.705 -0.312 RESID 33 (E): N 122.031 122.031 120.160 1.871 RESID 33 (E): HA 4.271 4.271 3.960 0.311 RESID 33 (E): CA 57.426 57.426 58.849 -1.423 RESID 33 (E): CB 29.328 29.328 29.435 -0.107 RESID 33 (E): H 8.711 8.711 8.516 0.195 RESID 34 (Q): N 120.866 120.866 117.775 3.091 RESID 34 (Q): HA 4.271 4.271 4.011 0.260 RESID 34 (Q): CA 56.226 56.226 58.794 -2.568 RESID 34 (Q): CB 28.839 28.839 28.872 -0.033 RESID 34 (Q): H 8.438 8.438 7.540 0.898 RESID 35 (E): N 122.323 122.323 120.042 2.281 RESID 35 (E): HA 4.319 4.319 4.151 0.168 RESID 35 (E): C 177.176 177.176 178.949 -1.773 RESID 35 (E): CA 56.996 56.996 58.764 -1.768 RESID 35 (E): CB 29.545 29.545 29.466 0.079 RESID 35 (E): H 8.424 8.424 7.740 0.684 RESID 36 (L): N 122.904 122.904 117.361 5.543 RESID 36 (L): HA 4.319 4.319 4.113 0.206 RESID 36 (L): CA 55.898 55.898 56.446 -0.548 RESID 36 (L): CB 41.496 41.496 41.769 -0.273 RESID 36 (L): H 8.342 8.342 7.426 0.916 RESID 38 (E): N 121.931 121.931 120.945 0.986 RESID 38 (E): HA 4.396 4.396 4.138 0.258 RESID 38 (E): C 177.318 177.318 178.205 -0.887 RESID 38 (E): CA 56.366 56.366 59.314 -2.948 RESID 38 (E): CB 29.328 29.328 29.728 -0.400 RESID 38 (E): H 8.342 8.342 7.718 0.624 RESID 39 (L): N 123.317 123.317 119.430 3.887 RESID 39 (L): HA 4.348 4.348 2.226 2.122 RESID 39 (L): CA 56.833 56.833 58.157 -1.324 RESID 39 (L): CB 41.387 41.387 41.395 -0.008 RESID 39 (L): H 8.342 8.342 7.108 1.234 RESID 40 (D): N 119.726 119.726 116.245 3.481 RESID 40 (D): HA 4.571 4.571 4.243 0.328 RESID 40 (D): CA 55.589 55.589 57.486 -1.897 RESID 40 (D): H 8.530 8.530 8.448 0.082 RESID 41 (K): N 121.200 121.200 118.893 2.307 RESID 41 (K): HA 4.164 4.164 4.355 -0.191 RESID 41 (K): CA 58.220 58.220 58.286 -0.066 RESID 41 (K): H 8.145 8.145 7.776 0.369 RESID 42 (W): N 120.615 120.615 120.698 -0.083 RESID 42 (W): HA 4.597 4.597 4.390 0.207 RESID 42 (W): C 177.641 177.641 178.291 -0.650 RESID 42 (W): CA 58.561 58.561 58.755 -0.194 RESID 42 (W): CB 28.839 28.839 28.102 0.737 RESID 42 (W): H 8.025 8.025 8.332 -0.307 RESID 43 (A): N 122.056 122.056 120.979 1.077 RESID 43 (A): HA 4.140 4.140 4.159 -0.019 RESID 43 (A): C 172.776 172.776 179.919 -7.143 RESID 43 (A): CA 54.864 54.864 55.322 -0.459 RESID 43 (A): CB 17.974 17.974 17.853 0.121 RESID 43 (A): H 8.199 8.199 7.970 0.229 RESID 44 (S): N 113.378 113.378 115.474 -2.096 RESID 44 (S): HA 4.376 4.376 4.228 0.148 RESID 44 (S): C 176.767 176.767 176.841 -0.074 RESID 44 (S): CA 60.980 60.980 62.195 -1.215 RESID 44 (S): CB 62.410 62.410 62.930 -0.520 RESID 44 (S): H 8.210 8.210 8.332 -0.122 RESID 45 (L): N 123.425 123.425 121.775 1.650 RESID 45 (L): HA 4.194 4.194 4.355 -0.161 RESID 45 (L): CA 57.606 57.606 57.443 0.163 RESID 45 (L): CB 41.170 41.170 41.698 -0.528 RESID 45 (L): H 7.906 7.906 7.514 0.392 RESID 46 (W): N 118.572 118.572 120.914 -2.342 RESID 46 (W): HA 4.655 4.655 4.240 0.415 RESID 46 (W): C 177.838 177.838 177.205 0.633 RESID 46 (W): CA 58.907 58.907 61.228 -2.321 RESID 46 (W): CB 29.219 29.219 29.374 -0.155 RESID 46 (W): H 8.043 8.043 8.307 -0.264 RESID 47 (N): N 116.564 116.564 116.745 -0.181 RESID 47 (N): HA 4.626 4.626 4.230 0.396 RESID 47 (N): C 176.904 176.904 176.965 -0.061 RESID 47 (N): CA 55.045 55.045 54.875 0.170 RESID 47 (N): CB 38.563 38.563 38.518 0.045 RESID 47 (N): H 8.174 8.174 8.569 -0.395 RESID 48 (W): N 121.421 121.421 120.651 0.770 RESID 48 (W): HA 4.367 4.367 4.585 -0.218 RESID 48 (W): CA 59.517 59.517 58.533 0.984 RESID 48 (W): CB 28.893 28.893 29.908 -1.015 RESID 48 (W): H 8.145 8.145 7.650 0.495 RESID 49 (F): N 118.299 118.299 119.498 -1.199 RESID 49 (F): HA 4.252 4.252 3.213 1.039 RESID 49 (F): C 175.565 175.565 175.995 -0.430 RESID 49 (F): CA 58.887 58.887 59.668 -0.781 RESID 49 (F): CB 38.671 38.671 38.059 0.612 RESID 49 (F): H 8.036 8.036 8.476 -0.440 RESID 50 (N): N 118.836 118.836 119.426 -0.590 RESID 50 (N): HA 4.626 4.626 3.918 0.708 RESID 50 (N): C 176.439 176.439 176.615 -0.176 RESID 50 (N): CA 53.215 53.215 55.103 -1.888 RESID 50 (N): CB 38.128 38.128 37.208 0.920 RESID 50 (N): H 7.795 7.795 7.565 0.230 RESID 51 (I): N 120.218 120.218 116.777 3.441 RESID 51 (I): HA 3.791 3.791 3.876 -0.085 RESID 51 (I): C 177.202 177.202 177.405 -0.203 RESID 51 (I): CA 63.102 63.102 64.720 -1.618 RESID 51 (I): CB 37.367 37.367 36.952 0.416 RESID 51 (I): H 8.147 8.147 7.318 0.829 RESID 52 (T): N 115.352 115.352 114.603 0.749 RESID 52 (T): HA 4.031 4.031 3.980 0.051 RESID 52 (T): C 176.095 176.095 176.000 0.095 RESID 52 (T): CA 65.148 65.148 65.545 -0.397 RESID 52 (T): CB 68.277 68.277 68.198 0.079 RESID 52 (T): H 8.009 8.009 7.299 0.710 RESID 53 (N): N 119.874 119.874 120.918 -1.044 RESID 53 (N): HA 4.636 4.636 4.128 0.508 RESID 53 (N): C 176.530 176.530 177.284 -0.754 RESID 53 (N): CA 54.457 54.457 55.253 -0.796 RESID 53 (N): CB 37.802 37.802 37.340 0.462 RESID 53 (N): H 7.972 7.972 6.965 1.007 RESID 54 (W): N 120.192 120.192 119.851 0.341 RESID 54 (W): HA 4.655 4.655 4.806 -0.151 RESID 54 (W): CA 58.643 58.643 58.337 0.306 RESID 54 (W): CB 29.165 29.165 29.167 -0.002 RESID 54 (W): H 7.897 7.897 7.174 0.723 RESID 55 (L): N 118.354 118.354 123.014 -4.660 RESID 55 (L): HA 4.088 4.088 3.945 0.143 RESID 55 (L): C 177.975 177.975 178.164 -0.189 RESID 55 (L): CA 56.470 56.470 58.424 -1.954 RESID 55 (L): CB 40.898 40.898 41.961 -1.063 RESID 55 (L): H 7.931 7.931 7.721 0.210 RESID 56 (W): N 118.335 118.335 117.541 0.794 RESID 56 (W): HA 4.367 4.367 4.468 -0.101 RESID 56 (W): C 176.863 176.863 177.397 -0.534 RESID 56 (W): CA 59.070 59.070 57.616 1.454 RESID 56 (W): CB 28.839 28.839 27.641 1.198 RESID 56 (W): H 7.665 7.665 8.021 -0.356 RESID 57 (Y): N 116.808 116.808 121.063 -4.255 RESID 57 (Y): HA 4.172 4.172 3.812 0.360 RESID 57 (Y): C 176.085 176.085 176.536 -0.451 RESID 57 (Y): CA 59.865 59.865 61.195 -1.330 RESID 57 (Y): CB 38.563 38.563 39.267 -0.703 RESID 57 (Y): H 7.578 7.578 8.120 -0.542 RESID 58 (I): N 115.526 115.526 116.102 -0.576 RESID 58 (I): HA 4.265 4.265 4.115 0.150 RESID 58 (I): C 174.782 174.782 175.721 -0.939 RESID 58 (I): CA 60.940 60.940 62.065 -1.125 RESID 58 (I): CB 38.182 38.182 38.818 -0.636 RESID 58 (I): H 7.586 7.586 7.688 -0.102 N HA C CA CB H RESID 3 (I): -1.501 ----- ----- -1.819 1.005 0.471 RESID 5 (E): -4.993 0.082 1.286 -0.715 -0.275 -0.826 RESID 6 (A): 11.416 -0.114 ----- 1.200 -5.456 0.165 RESID 8 (R): 5.368 -0.461 -0.258 -1.382 -3.176 0.333 RESID 9 (D): -0.800 ----- 0.800 -1.513 -0.444 -0.191 RESID 10 (G): 3.854 ----- 0.024 0.230 ----- 1.131 RESID 11 (Q): -2.066 ----- 0.295 -1.356 -0.098 0.376 RESID 12 (A): -1.296 0.773 2.817 -0.239 -0.612 -0.165 RESID 13 (Y): 2.525 ----- 0.906 3.015 1.892 1.423 RESID 14 (V): -8.465 ----- -0.792 0.190 -2.184 0.585 RESID 15 (R): 2.090 ----- -0.588 -2.472 2.385 -0.014 RESID 16 (K): 2.559 ----- 0.633 -0.010 0.955 0.363 RESID 17 (D): 3.984 ----- -0.636 1.694 0.047 1.866 RESID 18 (G): -0.514 ----- -0.117 -0.168 ----- 1.024 RESID 19 (E): -0.209 0.578 1.557 0.315 0.649 -0.178 RESID 20 (W): 0.045 -0.897 0.536 0.613 0.533 1.980 RESID 21 (V): -1.342 0.543 -0.071 -1.078 -0.279 1.423 RESID 22 (L): -1.994 -0.092 0.260 0.071 -0.121 -0.267 RESID 23 (L): -0.101 ----- 0.604 -0.688 -0.672 0.468 RESID 24 (S): -1.857 0.520 0.381 -0.538 -0.855 0.586 RESID 25 (T): 1.375 -0.212 ----- 0.053 0.047 -0.811 RESID 26 (F): -0.378 -0.406 -0.236 -1.591 0.155 -0.222 RESID 27 (L): -1.048 0.289 -0.595 -1.506 -1.230 -0.354 RESID 28 (G): 3.320 ----- 0.408 0.268 ----- 0.254 RESID 29 (S): 0.683 0.006 -0.714 0.089 -0.270 0.445 RESID 30 (S): 6.329 0.226 0.870 -1.094 2.134 -0.070 RESID 31 (G): 0.861 ----- -0.832 -0.158 ----- 0.688 RESID 32 (N): 0.954 0.174 -0.463 0.698 0.949 -0.312 RESID 33 (E): 1.871 0.311 ----- -1.423 -0.107 0.195 RESID 34 (Q): 3.091 0.260 ----- -2.568 -0.033 0.898 RESID 35 (E): 2.281 0.168 -1.773 -1.768 0.079 0.684 RESID 36 (L): 5.543 0.206 ----- -0.548 -0.273 0.916 RESID 38 (E): 0.986 0.258 -0.887 -2.948 -0.400 0.624 RESID 39 (L): 3.887 2.122 ----- -1.324 -0.008 1.234 RESID 40 (D): 3.481 0.328 ----- -1.897 ----- 0.082 RESID 41 (K): 2.307 -0.191 ----- -0.066 ----- 0.369 RESID 42 (W): -0.083 0.207 -0.650 -0.194 0.737 -0.307 RESID 43 (A): 1.077 -0.019 -7.143 -0.459 0.121 0.229 RESID 44 (S): -2.096 0.148 -0.074 -1.215 -0.520 -0.122 RESID 45 (L): 1.650 -0.161 ----- 0.163 -0.528 0.392 RESID 46 (W): -2.342 0.415 0.633 -2.321 -0.155 -0.264 RESID 47 (N): -0.181 0.396 -0.061 0.170 0.045 -0.395 RESID 48 (W): 0.770 -0.218 ----- 0.984 -1.015 0.495 RESID 49 (F): -1.199 1.039 -0.430 -0.781 0.612 -0.440 RESID 50 (N): -0.590 0.708 -0.176 -1.888 0.920 0.230 RESID 51 (I): 3.441 -0.085 -0.203 -1.618 0.416 0.829 RESID 52 (T): 0.749 0.051 0.095 -0.397 0.079 0.710 RESID 53 (N): -1.044 0.508 -0.754 -0.796 0.462 1.007 RESID 54 (W): 0.341 -0.151 ----- 0.306 -0.002 0.723 RESID 55 (L): -4.660 0.143 -0.189 -1.954 -1.063 0.210 RESID 56 (W): 0.794 -0.101 -0.534 1.454 1.198 -0.356 RESID 57 (Y): -4.255 0.360 -0.451 -1.330 -0.703 -0.542 RESID 58 (I): -0.576 0.150 -0.939 -1.125 -0.636 -0.102 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 54 Average Difference: -0.617 +/- 3.106 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 44 Average Difference: -0.210 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 42 Average Difference: 0.148 +/- 1.377 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 54 Average Difference: 0.620 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 48 Average Difference: 0.159 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 54 Average Difference: -0.320 +/- 0.626 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.516 -0.046 RESID 2 (Y): C 176.535 176.535 175.442 1.093 RESID 2 (Y): CA 55.995 55.995 55.833 0.162 RESID 2 (Y): CB 37.313 37.313 39.116 -1.803 RESID 2 (Y): H 7.951 7.951 7.509 0.442 RESID 3 (I): N 118.307 118.307 120.604 -2.297 RESID 3 (I): CA 58.968 58.968 61.407 -2.439 RESID 3 (I): CB 38.074 38.074 37.759 0.315 RESID 3 (I): H 8.381 8.381 8.371 0.010 RESID 5 (E): N 118.785 118.785 117.701 1.084 RESID 5 (E): HA 4.255 4.255 4.419 -0.164 RESID 5 (E): C 176.267 176.267 174.381 1.886 RESID 5 (E): CA 55.959 55.959 56.211 -0.252 RESID 5 (E): CB 30.034 30.034 29.981 0.053 RESID 5 (E): H 7.710 7.710 7.818 -0.108 RESID 6 (A): N 131.546 131.546 122.995 8.551 RESID 6 (A): HA 3.575 3.575 4.457 -0.882 RESID 6 (A): CA 50.959 50.959 51.506 -0.547 RESID 6 (A): CB 14.389 14.389 18.776 -4.387 RESID 6 (A): H 8.338 8.338 8.083 0.255 RESID 8 (R): N 126.915 126.915 121.466 5.449 RESID 8 (R): HA 4.070 4.070 4.490 -0.420 RESID 8 (R): C 175.110 175.110 175.165 -0.055 RESID 8 (R): CA 54.699 54.699 55.895 -1.196 RESID 8 (R): CB 28.078 28.078 31.202 -3.124 RESID 8 (R): H 8.725 8.725 8.405 0.320 RESID 9 (D): N 123.653 123.653 123.247 0.406 RESID 9 (D): C 178.015 178.015 177.075 0.940 RESID 9 (D): CA 52.747 52.747 53.706 -0.959 RESID 9 (D): CB 40.844 40.844 41.294 -0.450 RESID 9 (D): H 8.432 8.432 8.546 -0.114 RESID 10 (G): N 111.908 111.908 107.220 4.688 RESID 10 (G): C 174.822 174.822 174.737 0.085 RESID 10 (G): CA 45.244 45.244 45.342 -0.097 RESID 10 (G): H 9.727 9.727 8.302 1.425 RESID 11 (Q): N 118.395 118.395 118.822 -0.427 RESID 11 (Q): C 174.711 174.711 174.509 0.202 RESID 11 (Q): CA 53.398 53.398 54.869 -1.471 RESID 11 (Q): CB 30.306 30.306 29.657 0.649 RESID 11 (Q): H 8.416 8.416 7.810 0.606 RESID 12 (A): N 121.020 121.020 122.807 -1.787 RESID 12 (A): HA 4.943 4.943 4.630 0.313 RESID 12 (A): C 177.990 177.990 175.160 2.830 RESID 12 (A): CA 50.511 50.511 51.283 -0.772 RESID 12 (A): CB 20.147 20.147 21.088 -0.941 RESID 12 (A): H 7.933 7.933 8.148 -0.215 RESID 13 (Y): N 121.755 121.755 119.325 2.430 RESID 13 (Y): C 175.519 175.519 174.815 0.704 RESID 13 (Y): CA 59.090 59.090 57.098 1.992 RESID 13 (Y): CB 43.180 43.180 41.480 1.700 RESID 13 (Y): H 9.575 9.575 8.505 1.070 RESID 14 (V): N 112.251 112.251 120.738 -8.487 RESID 14 (V): C 174.074 174.074 174.605 -0.531 RESID 14 (V): CA 59.090 59.090 59.572 -0.482 RESID 14 (V): CB 32.750 32.750 35.080 -2.330 RESID 14 (V): H 9.659 9.659 8.615 1.044 RESID 15 (R): N 124.657 124.657 123.319 1.338 RESID 15 (R): C 174.948 174.948 175.213 -0.265 RESID 15 (R): CA 53.520 53.520 56.072 -2.552 RESID 15 (R): CB 32.533 32.533 30.304 2.229 RESID 15 (R): H 8.503 8.503 8.538 -0.035 RESID 16 (K): N 128.240 128.240 127.708 0.532 RESID 16 (K): C 175.974 175.974 175.279 0.695 RESID 16 (K): CA 55.776 55.776 55.937 -0.161 RESID 16 (K): CB 36.553 36.553 35.228 1.325 RESID 16 (K): H 9.052 9.052 8.633 0.419 RESID 17 (D): N 130.562 130.562 126.501 4.061 RESID 17 (D): C 175.822 175.822 176.416 -0.594 RESID 17 (D): CA 56.447 56.447 54.757 1.690 RESID 17 (D): CB 40.192 40.192 40.045 0.147 RESID 17 (D): H 10.886 10.886 8.982 1.904 RESID 18 (G): N 104.754 104.754 104.987 -0.233 RESID 18 (G): C 173.104 173.104 173.191 -0.087 RESID 18 (G): CA 45.244 45.244 45.426 -0.182 RESID 18 (G): H 9.353 9.353 8.297 1.056 RESID 19 (E): N 117.501 117.501 118.480 -0.979 RESID 19 (E): HA 4.648 4.648 4.141 0.507 RESID 19 (E): C 176.166 176.166 174.424 1.742 RESID 19 (E): CA 53.865 53.865 53.403 0.462 RESID 19 (E): CB 33.130 33.130 31.705 1.425 RESID 19 (E): H 7.813 7.813 8.077 -0.264 RESID 20 (W): N 122.768 122.768 122.996 -0.228 RESID 20 (W): HA 4.667 4.667 5.604 -0.937 RESID 20 (W): C 176.302 176.302 176.189 0.113 RESID 20 (W): CA 55.878 55.878 55.170 0.708 RESID 20 (W): CB 29.545 29.545 29.184 0.361 RESID 20 (W): H 9.094 9.094 7.096 1.998 RESID 21 (V): N 123.071 123.071 125.100 -2.029 RESID 21 (V): HA 4.985 4.985 4.477 0.508 RESID 21 (V): C 175.640 175.640 175.622 0.018 RESID 21 (V): CA 59.537 59.537 60.835 -1.298 RESID 21 (V): CB 34.651 34.651 34.663 -0.012 RESID 21 (V): H 9.868 9.868 8.239 1.629 RESID 22 (L): N 127.193 127.193 129.242 -2.049 RESID 22 (L): HA 4.422 4.422 4.295 0.127 RESID 22 (L): C 179.268 179.268 178.893 0.375 RESID 22 (L): CA 55.634 55.634 55.549 0.085 RESID 22 (L): CB 41.279 41.279 41.371 -0.092 RESID 22 (L): H 8.812 8.812 9.089 -0.277 RESID 23 (L): N 126.386 126.386 124.738 1.648 RESID 23 (L): C 178.844 178.844 178.545 0.299 RESID 23 (L): CA 57.403 57.403 58.566 -1.163 RESID 23 (L): CB 41.061 41.061 41.389 -0.328 RESID 23 (L): H 8.562 8.562 8.282 0.280 RESID 24 (S): N 113.100 113.100 115.407 -2.307 RESID 24 (S): HA 4.621 4.621 4.047 0.574 RESID 24 (S): C 176.676 176.676 176.367 0.309 RESID 24 (S): CA 60.960 60.960 62.612 -1.652 RESID 24 (S): CB 61.650 61.650 62.430 -0.780 RESID 24 (S): H 9.098 9.098 8.501 0.597 RESID 25 (T): N 116.715 116.715 114.891 1.824 RESID 25 (T): HA 3.915 3.915 4.105 -0.190 RESID 25 (T): CA 64.599 64.599 65.120 -0.520 RESID 25 (T): CB 68.657 68.657 68.695 -0.038 RESID 25 (T): H 7.238 7.238 8.094 -0.856 RESID 26 (F): N 118.488 118.488 119.654 -1.166 RESID 26 (F): HA 4.110 4.110 4.551 -0.441 RESID 26 (F): C 176.181 176.181 176.850 -0.669 RESID 26 (F): CA 58.627 58.627 59.617 -0.990 RESID 26 (F): CB 39.793 39.793 39.993 -0.200 RESID 26 (F): H 7.945 7.945 8.277 -0.332 RESID 27 (L): N 118.525 118.525 120.769 -2.244 RESID 27 (L): HA 4.523 4.523 4.332 0.191 RESID 27 (L): C 177.752 177.752 177.217 0.535 RESID 27 (L): CA 54.679 54.679 55.993 -1.314 RESID 27 (L): CB 41.333 41.333 43.040 -1.707 RESID 27 (L): H 7.290 7.290 7.940 -0.650 RESID 28 (G): N 108.823 108.823 107.925 0.898 RESID 28 (G): C 174.630 174.630 173.253 1.377 RESID 28 (G): CA 45.374 45.374 45.018 0.356 RESID 28 (G): H 8.242 8.242 7.864 0.378 RESID 29 (S): N 116.210 116.210 118.747 -2.537 RESID 29 (S): HA 4.626 4.626 4.711 -0.085 RESID 29 (S): C 175.312 175.312 174.211 1.101 RESID 29 (S): CA 57.992 57.992 57.628 0.364 RESID 29 (S): CB 63.605 63.605 65.734 -2.129 RESID 29 (S): H 8.310 8.310 8.195 0.115 RESID 30 (S): N 118.892 118.892 116.540 2.352 RESID 30 (S): HA 4.597 4.597 4.177 0.420 RESID 30 (S): C 175.479 175.479 175.219 0.260 RESID 30 (S): CA 58.582 58.582 60.803 -2.221 RESID 30 (S): CB 63.605 63.605 62.036 1.569 RESID 30 (S): H 8.593 8.593 8.874 -0.281 RESID 31 (G): N 111.354 111.354 108.987 2.367 RESID 31 (G): C 174.428 174.428 174.160 0.268 RESID 31 (G): CA 45.456 45.456 45.599 -0.142 RESID 31 (G): H 8.584 8.584 7.950 0.634 RESID 32 (N): N 119.486 119.486 115.467 4.019 RESID 32 (N): HA 4.817 4.817 4.704 0.113 RESID 32 (N): C 175.928 175.928 175.099 0.829 RESID 32 (N): CA 53.215 53.215 53.139 0.076 RESID 32 (N): CB 38.780 38.780 39.487 -0.707 RESID 32 (N): H 8.393 8.393 7.807 0.586 RESID 33 (E): N 122.031 122.031 119.936 2.095 RESID 33 (E): HA 4.271 4.271 4.026 0.245 RESID 33 (E): CA 57.426 57.426 58.707 -1.281 RESID 33 (E): CB 29.328 29.328 29.350 -0.022 RESID 33 (E): H 8.711 8.711 8.676 0.035 RESID 34 (Q): N 120.866 120.866 118.185 2.681 RESID 34 (Q): HA 4.271 4.271 4.075 0.196 RESID 34 (Q): CA 56.226 56.226 58.990 -2.764 RESID 34 (Q): CB 28.839 28.839 28.435 0.404 RESID 34 (Q): H 8.438 8.438 8.330 0.108 RESID 35 (E): N 122.323 122.323 119.547 2.776 RESID 35 (E): HA 4.319 4.319 4.193 0.126 RESID 35 (E): C 177.176 177.176 178.674 -1.498 RESID 35 (E): CA 56.996 56.996 58.554 -1.558 RESID 35 (E): CB 29.545 29.545 28.887 0.658 RESID 35 (E): H 8.424 8.424 7.987 0.437 RESID 36 (L): N 122.904 122.904 118.438 4.466 RESID 36 (L): HA 4.319 4.319 4.202 0.117 RESID 36 (L): CA 55.898 55.898 56.839 -0.941 RESID 36 (L): CB 41.496 41.496 42.172 -0.676 RESID 36 (L): H 8.342 8.342 7.380 0.962 RESID 38 (E): N 121.931 121.931 120.648 1.283 RESID 38 (E): HA 4.396 4.396 4.001 0.395 RESID 38 (E): C 177.318 177.318 178.606 -1.288 RESID 38 (E): CA 56.366 56.366 59.772 -3.405 RESID 38 (E): CB 29.328 29.328 29.565 -0.237 RESID 38 (E): H 8.342 8.342 7.834 0.508 RESID 39 (L): N 123.317 123.317 120.411 2.906 RESID 39 (L): HA 4.348 4.348 4.166 0.182 RESID 39 (L): CA 56.833 56.833 58.788 -1.956 RESID 39 (L): CB 41.387 41.387 41.968 -0.581 RESID 39 (L): H 8.342 8.342 8.057 0.285 RESID 40 (D): N 119.726 119.726 117.221 2.505 RESID 40 (D): HA 4.571 4.571 4.303 0.268 RESID 40 (D): CA 55.589 55.589 57.968 -2.380 RESID 40 (D): H 8.530 8.530 8.564 -0.034 RESID 41 (K): N 121.200 121.200 120.902 0.298 RESID 41 (K): HA 4.164 4.164 4.074 0.090 RESID 41 (K): CA 58.220 58.220 58.725 -0.505 RESID 41 (K): H 8.145 8.145 7.800 0.345 RESID 42 (W): N 120.615 120.615 119.946 0.669 RESID 42 (W): HA 4.597 4.597 4.342 0.255 RESID 42 (W): C 177.641 177.641 178.489 -0.848 RESID 42 (W): CA 58.561 58.561 59.845 -1.284 RESID 42 (W): CB 28.839 28.839 29.114 -0.275 RESID 42 (W): H 8.025 8.025 7.977 0.048 RESID 43 (A): N 122.056 122.056 120.783 1.273 RESID 43 (A): HA 4.140 4.140 4.062 0.078 RESID 43 (A): C 172.776 172.776 179.344 -6.568 RESID 43 (A): CA 54.864 54.864 55.344 -0.480 RESID 43 (A): CB 17.974 17.974 17.970 0.004 RESID 43 (A): H 8.199 8.199 8.713 -0.514 RESID 44 (S): N 113.378 113.378 115.287 -1.909 RESID 44 (S): HA 4.376 4.376 4.244 0.132 RESID 44 (S): C 176.767 176.767 176.759 0.008 RESID 44 (S): CA 60.980 60.980 62.323 -1.343 RESID 44 (S): CB 62.410 62.410 62.670 -0.261 RESID 44 (S): H 8.210 8.210 7.624 0.586 RESID 45 (L): N 123.425 123.425 122.875 0.550 RESID 45 (L): HA 4.194 4.194 4.401 -0.207 RESID 45 (L): CA 57.606 57.606 58.195 -0.589 RESID 45 (L): CB 41.170 41.170 41.340 -0.170 RESID 45 (L): H 7.906 7.906 7.592 0.314 RESID 46 (W): N 118.572 118.572 119.085 -0.513 RESID 46 (W): HA 4.655 4.655 4.318 0.337 RESID 46 (W): C 177.838 177.838 178.866 -1.028 RESID 46 (W): CA 58.907 58.907 59.940 -1.033 RESID 46 (W): CB 29.219 29.219 29.636 -0.416 RESID 46 (W): H 8.043 8.043 8.755 -0.712 RESID 47 (N): N 116.564 116.564 117.221 -0.657 RESID 47 (N): HA 4.626 4.626 4.704 -0.078 RESID 47 (N): C 176.904 176.904 177.702 -0.798 RESID 47 (N): CA 55.045 55.045 55.811 -0.766 RESID 47 (N): CB 38.563 38.563 38.362 0.201 RESID 47 (N): H 8.174 8.174 8.864 -0.690 RESID 48 (W): N 121.421 121.421 121.382 0.039 RESID 48 (W): HA 4.367 4.367 4.697 -0.330 RESID 48 (W): CA 59.517 59.517 58.188 1.329 RESID 48 (W): CB 28.893 28.893 28.915 -0.022 RESID 48 (W): H 8.145 8.145 8.316 -0.171 RESID 49 (F): N 118.299 118.299 122.122 -3.823 RESID 49 (F): HA 4.252 4.252 3.638 0.614 RESID 49 (F): C 175.565 175.565 174.565 1.000 RESID 49 (F): CA 58.887 58.887 58.082 0.805 RESID 49 (F): CB 38.671 38.671 38.441 0.230 RESID 49 (F): H 8.036 8.036 7.773 0.263 RESID 50 (N): N 118.836 118.836 118.757 0.079 RESID 50 (N): HA 4.626 4.626 4.063 0.563 RESID 50 (N): C 176.439 176.439 176.977 -0.538 RESID 50 (N): CA 53.215 53.215 54.876 -1.661 RESID 50 (N): CB 38.128 38.128 37.377 0.750 RESID 50 (N): H 7.795 7.795 7.589 0.206 RESID 51 (I): N 120.218 120.218 115.516 4.702 RESID 51 (I): HA 3.791 3.791 3.914 -0.123 RESID 51 (I): C 177.202 177.202 177.154 0.048 RESID 51 (I): CA 63.102 63.102 64.796 -1.694 RESID 51 (I): CB 37.367 37.367 37.010 0.357 RESID 51 (I): H 8.147 8.147 7.027 1.120 RESID 52 (T): N 115.352 115.352 112.965 2.387 RESID 52 (T): HA 4.031 4.031 4.065 -0.034 RESID 52 (T): C 176.095 176.095 176.677 -0.582 RESID 52 (T): CA 65.148 65.148 65.458 -0.310 RESID 52 (T): CB 68.277 68.277 68.032 0.245 RESID 52 (T): H 8.009 8.009 7.431 0.578 RESID 53 (N): N 119.874 119.874 122.012 -2.138 RESID 53 (N): HA 4.636 4.636 4.235 0.401 RESID 53 (N): C 176.530 176.530 177.166 -0.636 RESID 53 (N): CA 54.457 54.457 55.779 -1.323 RESID 53 (N): CB 37.802 37.802 37.584 0.217 RESID 53 (N): H 7.972 7.972 7.111 0.861 RESID 54 (W): N 120.192 120.192 120.212 -0.020 RESID 54 (W): HA 4.655 4.655 4.493 0.162 RESID 54 (W): CA 58.643 58.643 59.009 -0.366 RESID 54 (W): CB 29.165 29.165 29.227 -0.062 RESID 54 (W): H 7.897 7.897 7.405 0.492 RESID 55 (L): N 118.354 118.354 121.144 -2.790 RESID 55 (L): HA 4.088 4.088 3.884 0.204 RESID 55 (L): C 177.975 177.975 178.759 -0.784 RESID 55 (L): CA 56.470 56.470 58.538 -2.068 RESID 55 (L): CB 40.898 40.898 42.025 -1.127 RESID 55 (L): H 7.931 7.931 8.208 -0.277 RESID 56 (W): N 118.335 118.335 117.002 1.333 RESID 56 (W): HA 4.367 4.367 4.331 0.036 RESID 56 (W): C 176.863 176.863 178.265 -1.402 RESID 56 (W): CA 59.070 59.070 61.068 -1.998 RESID 56 (W): CB 28.839 28.839 28.905 -0.066 RESID 56 (W): H 7.665 7.665 7.913 -0.248 RESID 57 (Y): N 116.808 116.808 119.632 -2.824 RESID 57 (Y): HA 4.172 4.172 4.360 -0.188 RESID 57 (Y): C 176.085 176.085 177.173 -1.088 RESID 57 (Y): CA 59.865 59.865 61.012 -1.147 RESID 57 (Y): CB 38.563 38.563 39.186 -0.623 RESID 57 (Y): H 7.578 7.578 7.582 -0.004 RESID 58 (I): N 115.526 115.526 112.924 2.602 RESID 58 (I): HA 4.265 4.265 4.360 -0.095 RESID 58 (I): C 174.782 174.782 176.031 -1.249 RESID 58 (I): CA 60.940 60.940 61.365 -0.425 RESID 58 (I): CB 38.182 38.182 38.546 -0.364 RESID 58 (I): H 7.586 7.586 8.279 -0.693 N HA C CA CB H RESID 3 (I): -2.297 ----- ----- -2.439 0.315 0.010 RESID 5 (E): 1.084 -0.164 1.886 -0.252 0.053 -0.108 RESID 6 (A): 8.551 -0.882 ----- -0.547 -4.387 0.255 RESID 8 (R): 5.449 -0.420 -0.055 -1.196 -3.124 0.320 RESID 9 (D): 0.406 ----- 0.940 -0.959 -0.450 -0.114 RESID 10 (G): 4.688 ----- 0.085 -0.097 ----- 1.425 RESID 11 (Q): -0.427 ----- 0.202 -1.471 0.649 0.606 RESID 12 (A): -1.787 0.313 2.830 -0.772 -0.941 -0.215 RESID 13 (Y): 2.430 ----- 0.704 1.992 1.700 1.070 RESID 14 (V): -8.487 ----- -0.531 -0.482 -2.330 1.044 RESID 15 (R): 1.338 ----- -0.265 -2.552 2.229 -0.035 RESID 16 (K): 0.532 ----- 0.695 -0.161 1.325 0.419 RESID 17 (D): 4.061 ----- -0.594 1.690 0.147 1.904 RESID 18 (G): -0.233 ----- -0.087 -0.182 ----- 1.056 RESID 19 (E): -0.979 0.507 1.742 0.462 1.425 -0.264 RESID 20 (W): -0.228 -0.937 0.113 0.708 0.361 1.998 RESID 21 (V): -2.029 0.508 0.018 -1.298 -0.012 1.629 RESID 22 (L): -2.049 0.127 0.375 0.085 -0.092 -0.277 RESID 23 (L): 1.648 ----- 0.299 -1.163 -0.328 0.280 RESID 24 (S): -2.307 0.574 0.309 -1.652 -0.780 0.597 RESID 25 (T): 1.824 -0.190 ----- -0.520 -0.038 -0.856 RESID 26 (F): -1.166 -0.441 -0.669 -0.990 -0.200 -0.332 RESID 27 (L): -2.244 0.191 0.535 -1.314 -1.707 -0.650 RESID 28 (G): 0.898 ----- 1.377 0.356 ----- 0.378 RESID 29 (S): -2.537 -0.085 1.101 0.364 -2.129 0.115 RESID 30 (S): 2.352 0.420 0.260 -2.221 1.569 -0.281 RESID 31 (G): 2.367 ----- 0.268 -0.142 ----- 0.634 RESID 32 (N): 4.019 0.113 0.829 0.076 -0.707 0.586 RESID 33 (E): 2.095 0.245 ----- -1.281 -0.022 0.035 RESID 34 (Q): 2.681 0.196 ----- -2.764 0.404 0.108 RESID 35 (E): 2.776 0.126 -1.498 -1.558 0.658 0.437 RESID 36 (L): 4.466 0.117 ----- -0.941 -0.676 0.962 RESID 38 (E): 1.283 0.395 -1.288 -3.405 -0.237 0.508 RESID 39 (L): 2.906 0.182 ----- -1.956 -0.581 0.285 RESID 40 (D): 2.505 0.268 ----- -2.380 ----- -0.034 RESID 41 (K): 0.298 0.090 ----- -0.505 ----- 0.345 RESID 42 (W): 0.669 0.255 -0.848 -1.284 -0.275 0.048 RESID 43 (A): 1.273 0.078 -6.568 -0.480 0.004 -0.514 RESID 44 (S): -1.909 0.132 0.008 -1.343 -0.261 0.586 RESID 45 (L): 0.550 -0.207 ----- -0.589 -0.170 0.314 RESID 46 (W): -0.513 0.337 -1.028 -1.033 -0.416 -0.712 RESID 47 (N): -0.657 -0.078 -0.798 -0.766 0.201 -0.690 RESID 48 (W): 0.039 -0.330 ----- 1.329 -0.022 -0.171 RESID 49 (F): -3.823 0.614 1.000 0.805 0.230 0.263 RESID 50 (N): 0.079 0.563 -0.538 -1.661 0.750 0.206 RESID 51 (I): 4.702 -0.123 0.048 -1.694 0.357 1.120 RESID 52 (T): 2.387 -0.034 -0.582 -0.310 0.245 0.578 RESID 53 (N): -2.138 0.401 -0.636 -1.323 0.217 0.861 RESID 54 (W): -0.020 0.162 ----- -0.366 -0.062 0.492 RESID 55 (L): -2.790 0.204 -0.784 -2.068 -1.127 -0.277 RESID 56 (W): 1.333 0.036 -1.402 -1.998 -0.066 -0.248 RESID 57 (Y): -2.824 -0.188 -1.088 -1.147 -0.623 -0.004 RESID 58 (I): 2.602 -0.095 -1.249 -0.425 -0.364 -0.693 DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 54 Average Difference: -0.607 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 44 Average Difference: -0.089 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 42 Average Difference: 0.090 +/- 1.396 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 54 Average Difference: 0.808 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 48 Average Difference: 0.231 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 54 Average Difference: -0.286 +/- 0.639 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.313 1.157 RESID 2 (Y): C 176.535 176.535 175.494 1.041 RESID 2 (Y): CA 55.995 55.995 58.086 -2.091 RESID 2 (Y): CB 37.313 37.313 38.251 -0.938 RESID 2 (Y): H 7.951 7.951 7.832 0.119 RESID 3 (I): N 118.307 118.307 119.915 -1.608 RESID 3 (I): CA 58.968 58.968 61.699 -2.731 RESID 3 (I): CB 38.074 38.074 37.703 0.371 RESID 3 (I): H 8.381 8.381 8.182 0.199 RESID 5 (E): N 118.785 118.785 123.832 -5.047 RESID 5 (E): HA 4.255 4.255 4.410 -0.155 RESID 5 (E): C 176.267 176.267 174.068 2.199 RESID 5 (E): CA 55.959 55.959 57.117 -1.159 RESID 5 (E): CB 30.034 30.034 31.563 -1.529 RESID 5 (E): H 7.710 7.710 8.553 -0.843 RESID 6 (A): N 131.546 131.546 125.545 6.001 RESID 6 (A): HA 3.575 3.575 3.322 0.253 RESID 6 (A): CA 50.959 50.959 49.643 1.316 RESID 6 (A): CB 14.389 14.389 20.462 -6.073 RESID 6 (A): H 8.338 8.338 8.032 0.306 RESID 8 (R): N 126.915 126.915 120.025 6.890 RESID 8 (R): HA 4.070 4.070 4.542 -0.472 RESID 8 (R): C 175.110 175.110 175.392 -0.282 RESID 8 (R): CA 54.699 54.699 56.090 -1.391 RESID 8 (R): CB 28.078 28.078 31.431 -3.353 RESID 8 (R): H 8.725 8.725 8.354 0.371 RESID 9 (D): N 123.653 123.653 124.911 -1.258 RESID 9 (D): C 178.015 178.015 177.250 0.765 RESID 9 (D): CA 52.747 52.747 54.211 -1.464 RESID 9 (D): CB 40.844 40.844 41.236 -0.392 RESID 9 (D): H 8.432 8.432 8.689 -0.257 RESID 10 (G): N 111.908 111.908 107.937 3.971 RESID 10 (G): C 174.822 174.822 174.808 0.014 RESID 10 (G): CA 45.244 45.244 45.016 0.228 RESID 10 (G): H 9.727 9.727 8.625 1.102 RESID 11 (Q): N 118.395 118.395 120.477 -2.082 RESID 11 (Q): C 174.711 174.711 174.433 0.278 RESID 11 (Q): CA 53.398 53.398 54.757 -1.359 RESID 11 (Q): CB 30.306 30.306 30.356 -0.050 RESID 11 (Q): H 8.416 8.416 8.044 0.372 RESID 12 (A): N 121.020 121.020 122.169 -1.149 RESID 12 (A): HA 4.943 4.943 4.177 0.766 RESID 12 (A): C 177.990 177.990 175.152 2.838 RESID 12 (A): CA 50.511 50.511 50.763 -0.252 RESID 12 (A): CB 20.147 20.147 20.828 -0.681 RESID 12 (A): H 7.933 7.933 8.093 -0.160 RESID 13 (Y): N 121.755 121.755 119.132 2.623 RESID 13 (Y): C 175.519 175.519 174.591 0.928 RESID 13 (Y): CA 59.090 59.090 56.212 2.878 RESID 13 (Y): CB 43.180 43.180 41.181 1.999 RESID 13 (Y): H 9.575 9.575 8.148 1.427 RESID 14 (V): N 112.251 112.251 120.922 -8.671 RESID 14 (V): C 174.074 174.074 174.921 -0.847 RESID 14 (V): CA 59.090 59.090 58.887 0.203 RESID 14 (V): CB 32.750 32.750 34.743 -1.993 RESID 14 (V): H 9.659 9.659 8.681 0.978 RESID 15 (R): N 124.657 124.657 122.681 1.976 RESID 15 (R): C 174.948 174.948 175.515 -0.567 RESID 15 (R): CA 53.520 53.520 55.970 -2.450 RESID 15 (R): CB 32.533 32.533 30.072 2.461 RESID 15 (R): H 8.503 8.503 8.503 -0.000 RESID 16 (K): N 128.240 128.240 125.676 2.564 RESID 16 (K): C 175.974 175.974 175.419 0.555 RESID 16 (K): CA 55.776 55.776 55.864 -0.088 RESID 16 (K): CB 36.553 36.553 35.581 0.972 RESID 16 (K): H 9.052 9.052 8.401 0.651 RESID 17 (D): N 130.562 130.562 126.536 4.026 RESID 17 (D): C 175.822 175.822 176.485 -0.663 RESID 17 (D): CA 56.447 56.447 54.776 1.671 RESID 17 (D): CB 40.192 40.192 40.077 0.115 RESID 17 (D): H 10.886 10.886 9.035 1.851 RESID 18 (G): N 104.754 104.754 104.661 0.093 RESID 18 (G): C 173.104 173.104 173.575 -0.471 RESID 18 (G): CA 45.244 45.244 45.542 -0.298 RESID 18 (G): H 9.353 9.353 8.286 1.067 RESID 19 (E): N 117.501 117.501 117.928 -0.427 RESID 19 (E): HA 4.648 4.648 4.309 0.339 RESID 19 (E): C 176.166 176.166 174.738 1.428 RESID 19 (E): CA 53.865 53.865 54.117 -0.252 RESID 19 (E): CB 33.130 33.130 32.984 0.145 RESID 19 (E): H 7.813 7.813 8.091 -0.278 RESID 20 (W): N 122.768 122.768 123.009 -0.241 RESID 20 (W): HA 4.667 4.667 5.425 -0.758 RESID 20 (W): C 176.302 176.302 176.110 0.192 RESID 20 (W): CA 55.878 55.878 54.915 0.963 RESID 20 (W): CB 29.545 29.545 28.977 0.568 RESID 20 (W): H 9.094 9.094 7.346 1.748 RESID 21 (V): N 123.071 123.071 125.033 -1.962 RESID 21 (V): HA 4.985 4.985 4.450 0.535 RESID 21 (V): C 175.640 175.640 175.810 -0.170 RESID 21 (V): CA 59.537 59.537 60.602 -1.065 RESID 21 (V): CB 34.651 34.651 33.990 0.661 RESID 21 (V): H 9.868 9.868 8.262 1.606 RESID 22 (L): N 127.193 127.193 129.784 -2.591 RESID 22 (L): HA 4.422 4.422 4.542 -0.120 RESID 22 (L): C 179.268 179.268 179.034 0.234 RESID 22 (L): CA 55.634 55.634 55.464 0.170 RESID 22 (L): CB 41.279 41.279 41.395 -0.117 RESID 22 (L): H 8.812 8.812 9.091 -0.279 RESID 23 (L): N 126.386 126.386 124.931 1.455 RESID 23 (L): C 178.844 178.844 178.623 0.221 RESID 23 (L): CA 57.403 57.403 58.006 -0.603 RESID 23 (L): CB 41.061 41.061 41.200 -0.139 RESID 23 (L): H 8.562 8.562 8.283 0.279 RESID 24 (S): N 113.100 113.100 115.121 -2.021 RESID 24 (S): HA 4.621 4.621 4.076 0.545 RESID 24 (S): C 176.676 176.676 176.506 0.170 RESID 24 (S): CA 60.960 60.960 61.449 -0.489 RESID 24 (S): CB 61.650 61.650 62.778 -1.127 RESID 24 (S): H 9.098 9.098 8.567 0.531 RESID 25 (T): N 116.715 116.715 117.260 -0.545 RESID 25 (T): HA 3.915 3.915 4.045 -0.130 RESID 25 (T): CA 64.599 64.599 65.657 -1.058 RESID 25 (T): CB 68.657 68.657 69.001 -0.344 RESID 25 (T): H 7.238 7.238 8.080 -0.842 RESID 26 (F): N 118.488 118.488 118.116 0.372 RESID 26 (F): HA 4.110 4.110 4.412 -0.302 RESID 26 (F): C 176.181 176.181 176.496 -0.315 RESID 26 (F): CA 58.627 58.627 60.211 -1.584 RESID 26 (F): CB 39.793 39.793 39.525 0.268 RESID 26 (F): H 7.945 7.945 8.226 -0.281 RESID 27 (L): N 118.525 118.525 118.756 -0.231 RESID 27 (L): HA 4.523 4.523 4.238 0.285 RESID 27 (L): C 177.752 177.752 177.411 0.341 RESID 27 (L): CA 54.679 54.679 55.105 -0.426 RESID 27 (L): CB 41.333 41.333 41.812 -0.479 RESID 27 (L): H 7.290 7.290 7.589 -0.299 RESID 28 (G): N 108.823 108.823 106.928 1.895 RESID 28 (G): C 174.630 174.630 174.481 0.149 RESID 28 (G): CA 45.374 45.374 46.321 -0.947 RESID 28 (G): H 8.242 8.242 7.562 0.680 RESID 29 (S): N 116.210 116.210 115.501 0.709 RESID 29 (S): HA 4.626 4.626 4.634 -0.008 RESID 29 (S): C 175.312 175.312 172.847 2.465 RESID 29 (S): CA 57.992 57.992 57.894 0.098 RESID 29 (S): CB 63.605 63.605 64.331 -0.726 RESID 29 (S): H 8.310 8.310 8.134 0.176 RESID 30 (S): N 118.892 118.892 117.579 1.313 RESID 30 (S): HA 4.597 4.597 4.562 0.035 RESID 30 (S): C 175.479 175.479 175.643 -0.164 RESID 30 (S): CA 58.582 58.582 58.486 0.096 RESID 30 (S): CB 63.605 63.605 64.215 -0.610 RESID 30 (S): H 8.593 8.593 8.160 0.433 RESID 31 (G): N 111.354 111.354 112.273 -0.919 RESID 31 (G): C 174.428 174.428 175.520 -1.092 RESID 31 (G): CA 45.456 45.456 45.674 -0.218 RESID 31 (G): H 8.584 8.584 8.566 0.018 RESID 32 (N): N 119.486 119.486 119.063 0.423 RESID 32 (N): HA 4.817 4.817 4.627 0.190 RESID 32 (N): C 175.928 175.928 176.759 -0.831 RESID 32 (N): CA 53.215 53.215 54.086 -0.871 RESID 32 (N): CB 38.780 38.780 38.128 0.652 RESID 32 (N): H 8.393 8.393 8.452 -0.059 RESID 33 (E): N 122.031 122.031 120.427 1.604 RESID 33 (E): HA 4.271 4.271 4.020 0.251 RESID 33 (E): CA 57.426 57.426 59.652 -2.226 RESID 33 (E): CB 29.328 29.328 29.413 -0.085 RESID 33 (E): H 8.711 8.711 8.791 -0.080 RESID 34 (Q): N 120.866 120.866 116.759 4.107 RESID 34 (Q): HA 4.271 4.271 4.079 0.192 RESID 34 (Q): CA 56.226 56.226 58.659 -2.433 RESID 34 (Q): CB 28.839 28.839 28.107 0.732 RESID 34 (Q): H 8.438 8.438 7.959 0.479 RESID 35 (E): N 122.323 122.323 121.574 0.749 RESID 35 (E): HA 4.319 4.319 4.210 0.109 RESID 35 (E): C 177.176 177.176 178.701 -1.525 RESID 35 (E): CA 56.996 56.996 58.651 -1.655 RESID 35 (E): CB 29.545 29.545 29.193 0.352 RESID 35 (E): H 8.424 8.424 7.360 1.064 RESID 36 (L): N 122.904 122.904 118.870 4.034 RESID 36 (L): HA 4.319 4.319 4.063 0.256 RESID 36 (L): CA 55.898 55.898 57.468 -1.570 RESID 36 (L): CB 41.496 41.496 41.507 -0.011 RESID 36 (L): H 8.342 8.342 7.617 0.725 RESID 38 (E): N 121.931 121.931 120.580 1.351 RESID 38 (E): HA 4.396 4.396 4.161 0.235 RESID 38 (E): C 177.318 177.318 178.654 -1.336 RESID 38 (E): CA 56.366 56.366 59.077 -2.711 RESID 38 (E): CB 29.328 29.328 29.699 -0.371 RESID 38 (E): H 8.342 8.342 7.715 0.627 RESID 39 (L): N 123.317 123.317 118.100 5.217 RESID 39 (L): HA 4.348 4.348 3.732 0.616 RESID 39 (L): CA 56.833 56.833 57.386 -0.553 RESID 39 (L): CB 41.387 41.387 41.973 -0.586 RESID 39 (L): H 8.342 8.342 8.382 -0.040 RESID 40 (D): N 119.726 119.726 116.697 3.029 RESID 40 (D): HA 4.571 4.571 4.501 0.070 RESID 40 (D): CA 55.589 55.589 56.142 -0.553 RESID 40 (D): H 8.530 8.530 7.472 1.058 RESID 41 (K): N 121.200 121.200 120.512 0.688 RESID 41 (K): HA 4.164 4.164 4.232 -0.068 RESID 41 (K): CA 58.220 58.220 58.813 -0.593 RESID 41 (K): H 8.145 8.145 7.826 0.319 RESID 42 (W): N 120.615 120.615 119.805 0.810 RESID 42 (W): HA 4.597 4.597 4.484 0.113 RESID 42 (W): C 177.641 177.641 177.789 -0.148 RESID 42 (W): CA 58.561 58.561 59.076 -0.515 RESID 42 (W): CB 28.839 28.839 28.406 0.433 RESID 42 (W): H 8.025 8.025 7.832 0.193 RESID 43 (A): N 122.056 122.056 123.018 -0.962 RESID 43 (A): HA 4.140 4.140 3.711 0.429 RESID 43 (A): C 172.776 172.776 179.440 -6.664 RESID 43 (A): CA 54.864 54.864 54.319 0.545 RESID 43 (A): CB 17.974 17.974 17.299 0.675 RESID 43 (A): H 8.199 8.199 7.512 0.687 RESID 44 (S): N 113.378 113.378 115.596 -2.218 RESID 44 (S): HA 4.376 4.376 4.195 0.181 RESID 44 (S): C 176.767 176.767 176.576 0.191 RESID 44 (S): CA 60.980 60.980 62.892 -1.912 RESID 44 (S): CB 62.410 62.410 63.118 -0.708 RESID 44 (S): H 8.210 8.210 7.819 0.391 RESID 45 (L): N 123.425 123.425 121.684 1.741 RESID 45 (L): HA 4.194 4.194 4.389 -0.195 RESID 45 (L): CA 57.606 57.606 58.383 -0.777 RESID 45 (L): CB 41.170 41.170 42.035 -0.865 RESID 45 (L): H 7.906 7.906 8.159 -0.253 RESID 46 (W): N 118.572 118.572 121.351 -2.779 RESID 46 (W): HA 4.655 4.655 4.385 0.270 RESID 46 (W): C 177.838 177.838 178.061 -0.223 RESID 46 (W): CA 58.907 58.907 60.825 -1.918 RESID 46 (W): CB 29.219 29.219 29.457 -0.238 RESID 46 (W): H 8.043 8.043 7.969 0.074 RESID 47 (N): N 116.564 116.564 116.326 0.238 RESID 47 (N): HA 4.626 4.626 4.452 0.174 RESID 47 (N): C 176.904 176.904 177.054 -0.150 RESID 47 (N): CA 55.045 55.045 55.299 -0.254 RESID 47 (N): CB 38.563 38.563 38.664 -0.102 RESID 47 (N): H 8.174 8.174 8.898 -0.724 RESID 48 (W): N 121.421 121.421 121.795 -0.374 RESID 48 (W): HA 4.367 4.367 4.573 -0.206 RESID 48 (W): CA 59.517 59.517 58.693 0.824 RESID 48 (W): CB 28.893 28.893 29.362 -0.469 RESID 48 (W): H 8.145 8.145 7.948 0.197 RESID 49 (F): N 118.299 118.299 119.595 -1.296 RESID 49 (F): HA 4.252 4.252 3.478 0.774 RESID 49 (F): C 175.565 175.565 176.157 -0.592 RESID 49 (F): CA 58.887 58.887 59.902 -1.015 RESID 49 (F): CB 38.671 38.671 37.675 0.996 RESID 49 (F): H 8.036 8.036 8.002 0.034 RESID 50 (N): N 118.836 118.836 119.541 -0.705 RESID 50 (N): HA 4.626 4.626 3.969 0.657 RESID 50 (N): C 176.439 176.439 176.571 -0.132 RESID 50 (N): CA 53.215 53.215 55.260 -2.045 RESID 50 (N): CB 38.128 38.128 38.344 -0.217 RESID 50 (N): H 7.795 7.795 7.385 0.410 RESID 51 (I): N 120.218 120.218 116.766 3.452 RESID 51 (I): HA 3.791 3.791 3.866 -0.075 RESID 51 (I): C 177.202 177.202 177.198 0.004 RESID 51 (I): CA 63.102 63.102 64.945 -1.843 RESID 51 (I): CB 37.367 37.367 37.254 0.113 RESID 51 (I): H 8.147 8.147 7.311 0.836 RESID 52 (T): N 115.352 115.352 113.886 1.466 RESID 52 (T): HA 4.031 4.031 4.101 -0.070 RESID 52 (T): C 176.095 176.095 175.855 0.240 RESID 52 (T): CA 65.148 65.148 64.916 0.232 RESID 52 (T): CB 68.277 68.277 68.470 -0.193 RESID 52 (T): H 8.009 8.009 7.421 0.588 RESID 53 (N): N 119.874 119.874 121.503 -1.629 RESID 53 (N): HA 4.636 4.636 4.196 0.440 RESID 53 (N): C 176.530 176.530 176.602 -0.072 RESID 53 (N): CA 54.457 54.457 55.434 -0.978 RESID 53 (N): CB 37.802 37.802 37.501 0.301 RESID 53 (N): H 7.972 7.972 7.218 0.754 RESID 54 (W): N 120.192 120.192 118.882 1.310 RESID 54 (W): HA 4.655 4.655 4.624 0.031 RESID 54 (W): CA 58.643 58.643 58.138 0.505 RESID 54 (W): CB 29.165 29.165 29.233 -0.068 RESID 54 (W): H 7.897 7.897 7.013 0.884 RESID 55 (L): N 118.354 118.354 123.581 -5.227 RESID 55 (L): HA 4.088 4.088 3.964 0.124 RESID 55 (L): C 177.975 177.975 178.424 -0.449 RESID 55 (L): CA 56.470 56.470 58.569 -2.099 RESID 55 (L): CB 40.898 40.898 41.926 -1.028 RESID 55 (L): H 7.931 7.931 7.668 0.263 RESID 56 (W): N 118.335 118.335 116.304 2.031 RESID 56 (W): HA 4.367 4.367 4.270 0.097 RESID 56 (W): C 176.863 176.863 178.249 -1.386 RESID 56 (W): CA 59.070 59.070 61.034 -1.964 RESID 56 (W): CB 28.839 28.839 28.770 0.069 RESID 56 (W): H 7.665 7.665 7.852 -0.187 RESID 57 (Y): N 116.808 116.808 118.797 -1.989 RESID 57 (Y): HA 4.172 4.172 4.270 -0.098 RESID 57 (Y): C 176.085 176.085 177.501 -1.416 RESID 57 (Y): CA 59.865 59.865 61.687 -1.822 RESID 57 (Y): CB 38.563 38.563 39.387 -0.824 RESID 57 (Y): H 7.578 7.578 8.058 -0.480 RESID 58 (I): N 115.526 115.526 115.924 -0.398 RESID 58 (I): HA 4.265 4.265 4.185 0.080 RESID 58 (I): C 174.782 174.782 175.395 -0.613 RESID 58 (I): CA 60.940 60.940 60.852 0.088 RESID 58 (I): CB 38.182 38.182 38.673 -0.491 RESID 58 (I): H 7.586 7.586 7.710 -0.124 N HA C CA CB H RESID 3 (I): -1.608 ----- ----- -2.731 0.371 0.199 RESID 5 (E): -5.047 -0.155 2.199 -1.159 -1.529 -0.843 RESID 6 (A): 6.001 0.253 ----- 1.316 -6.073 0.306 RESID 8 (R): 6.890 -0.472 -0.282 -1.391 -3.353 0.371 RESID 9 (D): -1.258 ----- 0.765 -1.464 -0.392 -0.257 RESID 10 (G): 3.971 ----- 0.014 0.228 ----- 1.102 RESID 11 (Q): -2.082 ----- 0.278 -1.359 -0.050 0.372 RESID 12 (A): -1.149 0.766 2.838 -0.252 -0.681 -0.160 RESID 13 (Y): 2.623 ----- 0.928 2.878 1.999 1.427 RESID 14 (V): -8.671 ----- -0.847 0.203 -1.993 0.978 RESID 15 (R): 1.976 ----- -0.567 -2.450 2.461 -0.000 RESID 16 (K): 2.564 ----- 0.555 -0.088 0.972 0.651 RESID 17 (D): 4.026 ----- -0.663 1.671 0.115 1.851 RESID 18 (G): 0.093 ----- -0.471 -0.298 ----- 1.067 RESID 19 (E): -0.427 0.339 1.428 -0.252 0.145 -0.278 RESID 20 (W): -0.241 -0.758 0.192 0.963 0.568 1.748 RESID 21 (V): -1.962 0.535 -0.170 -1.065 0.661 1.606 RESID 22 (L): -2.591 -0.120 0.234 0.170 -0.117 -0.279 RESID 23 (L): 1.455 ----- 0.221 -0.603 -0.139 0.279 RESID 24 (S): -2.021 0.545 0.170 -0.489 -1.127 0.531 RESID 25 (T): -0.545 -0.130 ----- -1.058 -0.344 -0.842 RESID 26 (F): 0.372 -0.302 -0.315 -1.584 0.268 -0.281 RESID 27 (L): -0.231 0.285 0.341 -0.426 -0.479 -0.299 RESID 28 (G): 1.895 ----- 0.149 -0.947 ----- 0.680 RESID 29 (S): 0.709 -0.008 2.465 0.098 -0.726 0.176 RESID 30 (S): 1.313 0.035 -0.164 0.096 -0.610 0.433 RESID 31 (G): -0.919 ----- -1.092 -0.218 ----- 0.018 RESID 32 (N): 0.423 0.190 -0.831 -0.871 0.652 -0.059 RESID 33 (E): 1.604 0.251 ----- -2.226 -0.085 -0.080 RESID 34 (Q): 4.107 0.192 ----- -2.433 0.732 0.479 RESID 35 (E): 0.749 0.109 -1.525 -1.655 0.352 1.064 RESID 36 (L): 4.034 0.256 ----- -1.570 -0.011 0.725 RESID 38 (E): 1.351 0.235 -1.336 -2.711 -0.371 0.627 RESID 39 (L): 5.217 0.616 ----- -0.553 -0.586 -0.040 RESID 40 (D): 3.029 0.070 ----- -0.553 ----- 1.058 RESID 41 (K): 0.688 -0.068 ----- -0.593 ----- 0.319 RESID 42 (W): 0.810 0.113 -0.148 -0.515 0.433 0.193 RESID 43 (A): -0.962 0.429 -6.664 0.545 0.675 0.687 RESID 44 (S): -2.218 0.181 0.191 -1.912 -0.708 0.391 RESID 45 (L): 1.741 -0.195 ----- -0.777 -0.865 -0.253 RESID 46 (W): -2.779 0.270 -0.223 -1.918 -0.238 0.074 RESID 47 (N): 0.238 0.174 -0.150 -0.254 -0.102 -0.724 RESID 48 (W): -0.374 -0.206 ----- 0.824 -0.469 0.197 RESID 49 (F): -1.296 0.774 -0.592 -1.015 0.996 0.034 RESID 50 (N): -0.705 0.657 -0.132 -2.045 -0.217 0.410 RESID 51 (I): 3.452 -0.075 0.004 -1.843 0.113 0.836 RESID 52 (T): 1.466 -0.070 0.240 0.232 -0.193 0.588 RESID 53 (N): -1.629 0.440 -0.072 -0.978 0.301 0.754 RESID 54 (W): 1.310 0.031 ----- 0.505 -0.068 0.884 RESID 55 (L): -5.227 0.124 -0.449 -2.099 -1.028 0.263 RESID 56 (W): 2.031 0.097 -1.386 -1.964 0.069 -0.187 RESID 57 (Y): -1.989 -0.098 -1.416 -1.822 -0.824 -0.480 RESID 58 (I): -0.398 0.080 -0.613 0.088 -0.491 -0.124 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 54 Average Difference: -0.388 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 44 Average Difference: -0.158 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.394 ppm Count: 42 Average Difference: 0.139 +/- 1.404 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 54 Average Difference: 0.748 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 48 Average Difference: 0.269 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 54 Average Difference: -0.339 +/- 0.609 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.908 0.562 RESID 2 (Y): C 176.535 176.535 175.755 0.780 RESID 2 (Y): CA 55.995 55.995 57.560 -1.565 RESID 2 (Y): CB 37.313 37.313 39.182 -1.869 RESID 2 (Y): H 7.951 7.951 8.125 -0.174 RESID 3 (I): N 118.307 118.307 119.266 -0.959 RESID 3 (I): CA 58.968 58.968 61.718 -2.750 RESID 3 (I): CB 38.074 38.074 36.585 1.489 RESID 3 (I): H 8.381 8.381 7.979 0.402 RESID 5 (E): N 118.785 118.785 123.261 -4.476 RESID 5 (E): HA 4.255 4.255 4.344 -0.089 RESID 5 (E): C 176.267 176.267 174.007 2.260 RESID 5 (E): CA 55.959 55.959 57.153 -1.194 RESID 5 (E): CB 30.034 30.034 31.095 -1.061 RESID 5 (E): H 7.710 7.710 8.422 -0.712 RESID 6 (A): N 131.546 131.546 127.071 4.475 RESID 6 (A): HA 3.575 3.575 3.884 -0.309 RESID 6 (A): CA 50.959 50.959 49.142 1.817 RESID 6 (A): CB 14.389 14.389 19.003 -4.614 RESID 6 (A): H 8.338 8.338 7.998 0.340 RESID 8 (R): N 126.915 126.915 121.438 5.477 RESID 8 (R): HA 4.070 4.070 4.537 -0.467 RESID 8 (R): C 175.110 175.110 175.359 -0.249 RESID 8 (R): CA 54.699 54.699 56.018 -1.319 RESID 8 (R): CB 28.078 28.078 31.178 -3.100 RESID 8 (R): H 8.725 8.725 8.457 0.268 RESID 9 (D): N 123.653 123.653 124.880 -1.227 RESID 9 (D): C 178.015 178.015 177.236 0.779 RESID 9 (D): CA 52.747 52.747 54.360 -1.613 RESID 9 (D): CB 40.844 40.844 41.653 -0.808 RESID 9 (D): H 8.432 8.432 8.659 -0.227 RESID 10 (G): N 111.908 111.908 108.666 3.242 RESID 10 (G): C 174.822 174.822 174.735 0.087 RESID 10 (G): CA 45.244 45.244 45.036 0.208 RESID 10 (G): H 9.727 9.727 8.626 1.101 RESID 11 (Q): N 118.395 118.395 118.982 -0.587 RESID 11 (Q): C 174.711 174.711 173.993 0.718 RESID 11 (Q): CA 53.398 53.398 54.758 -1.360 RESID 11 (Q): CB 30.306 30.306 29.774 0.532 RESID 11 (Q): H 8.416 8.416 7.720 0.696 RESID 12 (A): N 121.020 121.020 122.708 -1.688 RESID 12 (A): HA 4.943 4.943 4.214 0.729 RESID 12 (A): C 177.990 177.990 175.148 2.842 RESID 12 (A): CA 50.511 50.511 50.963 -0.452 RESID 12 (A): CB 20.147 20.147 20.899 -0.753 RESID 12 (A): H 7.933 7.933 8.140 -0.207 RESID 13 (Y): N 121.755 121.755 119.343 2.412 RESID 13 (Y): C 175.519 175.519 174.641 0.878 RESID 13 (Y): CA 59.090 59.090 56.357 2.733 RESID 13 (Y): CB 43.180 43.180 41.058 2.122 RESID 13 (Y): H 9.575 9.575 8.194 1.381 RESID 14 (V): N 112.251 112.251 120.225 -7.974 RESID 14 (V): C 174.074 174.074 174.821 -0.747 RESID 14 (V): CA 59.090 59.090 59.236 -0.146 RESID 14 (V): CB 32.750 32.750 35.176 -2.426 RESID 14 (V): H 9.659 9.659 8.769 0.890 RESID 15 (R): N 124.657 124.657 122.380 2.277 RESID 15 (R): C 174.948 174.948 175.321 -0.373 RESID 15 (R): CA 53.520 53.520 55.492 -1.972 RESID 15 (R): CB 32.533 32.533 29.869 2.663 RESID 15 (R): H 8.503 8.503 8.519 -0.016 RESID 16 (K): N 128.240 128.240 125.598 2.642 RESID 16 (K): C 175.974 175.974 175.415 0.559 RESID 16 (K): CA 55.776 55.776 55.772 0.005 RESID 16 (K): CB 36.553 36.553 35.632 0.921 RESID 16 (K): H 9.052 9.052 8.590 0.462 RESID 17 (D): N 130.562 130.562 126.791 3.771 RESID 17 (D): C 175.822 175.822 176.378 -0.556 RESID 17 (D): CA 56.447 56.447 54.751 1.696 RESID 17 (D): CB 40.192 40.192 40.124 0.068 RESID 17 (D): H 10.886 10.886 9.014 1.872 RESID 18 (G): N 104.754 104.754 104.931 -0.177 RESID 18 (G): C 173.104 173.104 173.484 -0.380 RESID 18 (G): CA 45.244 45.244 45.427 -0.183 RESID 18 (G): H 9.353 9.353 8.241 1.112 RESID 19 (E): N 117.501 117.501 117.520 -0.019 RESID 19 (E): HA 4.648 4.648 4.174 0.474 RESID 19 (E): C 176.166 176.166 174.402 1.764 RESID 19 (E): CA 53.865 53.865 54.062 -0.197 RESID 19 (E): CB 33.130 33.130 33.937 -0.806 RESID 19 (E): H 7.813 7.813 7.886 -0.073 RESID 20 (W): N 122.768 122.768 122.416 0.352 RESID 20 (W): HA 4.667 4.667 5.468 -0.801 RESID 20 (W): C 176.302 176.302 176.681 -0.379 RESID 20 (W): CA 55.878 55.878 56.437 -0.559 RESID 20 (W): CB 29.545 29.545 30.270 -0.725 RESID 20 (W): H 9.094 9.094 8.205 0.889 RESID 21 (V): N 123.071 123.071 124.514 -1.443 RESID 21 (V): HA 4.985 4.985 4.540 0.445 RESID 21 (V): C 175.640 175.640 175.765 -0.125 RESID 21 (V): CA 59.537 59.537 60.844 -1.307 RESID 21 (V): CB 34.651 34.651 34.707 -0.056 RESID 21 (V): H 9.868 9.868 8.580 1.288 RESID 22 (L): N 127.193 127.193 129.382 -2.189 RESID 22 (L): HA 4.422 4.422 4.492 -0.070 RESID 22 (L): C 179.268 179.268 178.797 0.471 RESID 22 (L): CA 55.634 55.634 55.901 -0.267 RESID 22 (L): CB 41.279 41.279 41.535 -0.256 RESID 22 (L): H 8.812 8.812 9.028 -0.216 RESID 23 (L): N 126.386 126.386 128.613 -2.227 RESID 23 (L): C 178.844 178.844 178.585 0.259 RESID 23 (L): CA 57.403 57.403 58.389 -0.986 RESID 23 (L): CB 41.061 41.061 42.126 -1.065 RESID 23 (L): H 8.562 8.562 8.287 0.275 RESID 24 (S): N 113.100 113.100 114.094 -0.994 RESID 24 (S): HA 4.621 4.621 4.114 0.507 RESID 24 (S): C 176.676 176.676 176.313 0.363 RESID 24 (S): CA 60.960 60.960 62.221 -1.262 RESID 24 (S): CB 61.650 61.650 62.240 -0.590 RESID 24 (S): H 9.098 9.098 8.659 0.439 RESID 25 (T): N 116.715 116.715 118.610 -1.895 RESID 25 (T): HA 3.915 3.915 4.082 -0.167 RESID 25 (T): CA 64.599 64.599 66.117 -1.518 RESID 25 (T): CB 68.657 68.657 68.721 -0.064 RESID 25 (T): H 7.238 7.238 8.155 -0.917 RESID 26 (F): N 118.488 118.488 119.919 -1.431 RESID 26 (F): HA 4.110 4.110 4.383 -0.273 RESID 26 (F): C 176.181 176.181 176.622 -0.441 RESID 26 (F): CA 58.627 58.627 60.630 -2.003 RESID 26 (F): CB 39.793 39.793 39.364 0.429 RESID 26 (F): H 7.945 7.945 8.432 -0.487 RESID 27 (L): N 118.525 118.525 119.734 -1.209 RESID 27 (L): HA 4.523 4.523 4.299 0.224 RESID 27 (L): C 177.752 177.752 177.941 -0.189 RESID 27 (L): CA 54.679 54.679 56.117 -1.438 RESID 27 (L): CB 41.333 41.333 42.563 -1.230 RESID 27 (L): H 7.290 7.290 7.667 -0.377 RESID 28 (G): N 108.823 108.823 105.521 3.302 RESID 28 (G): C 174.630 174.630 174.411 0.219 RESID 28 (G): CA 45.374 45.374 44.863 0.511 RESID 28 (G): H 8.242 8.242 7.861 0.381 RESID 29 (S): N 116.210 116.210 115.617 0.593 RESID 29 (S): HA 4.626 4.626 4.503 0.123 RESID 29 (S): C 175.312 175.312 174.639 0.673 RESID 29 (S): CA 57.992 57.992 58.418 -0.426 RESID 29 (S): CB 63.605 63.605 64.508 -0.903 RESID 29 (S): H 8.310 8.310 7.602 0.708 RESID 30 (S): N 118.892 118.892 113.099 5.793 RESID 30 (S): HA 4.597 4.597 4.245 0.352 RESID 30 (S): C 175.479 175.479 173.685 1.794 RESID 30 (S): CA 58.582 58.582 59.661 -1.079 RESID 30 (S): CB 63.605 63.605 62.934 0.671 RESID 30 (S): H 8.593 8.593 8.880 -0.287 RESID 31 (G): N 111.354 111.354 106.221 5.133 RESID 31 (G): C 174.428 174.428 173.638 0.790 RESID 31 (G): CA 45.456 45.456 45.201 0.255 RESID 31 (G): H 8.584 8.584 8.042 0.542 RESID 32 (N): N 119.486 119.486 117.081 2.405 RESID 32 (N): HA 4.817 4.817 4.751 0.066 RESID 32 (N): C 175.928 175.928 175.595 0.333 RESID 32 (N): CA 53.215 53.215 53.412 -0.197 RESID 32 (N): CB 38.780 38.780 39.749 -0.969 RESID 32 (N): H 8.393 8.393 8.217 0.176 RESID 33 (E): N 122.031 122.031 120.556 1.475 RESID 33 (E): HA 4.271 4.271 4.018 0.253 RESID 33 (E): CA 57.426 57.426 59.306 -1.880 RESID 33 (E): CB 29.328 29.328 29.113 0.215 RESID 33 (E): H 8.711 8.711 8.678 0.033 RESID 34 (Q): N 120.866 120.866 118.324 2.542 RESID 34 (Q): HA 4.271 4.271 3.976 0.295 RESID 34 (Q): CA 56.226 56.226 59.276 -3.050 RESID 34 (Q): CB 28.839 28.839 28.406 0.433 RESID 34 (Q): H 8.438 8.438 8.321 0.117 RESID 35 (E): N 122.323 122.323 118.903 3.420 RESID 35 (E): HA 4.319 4.319 4.168 0.151 RESID 35 (E): C 177.176 177.176 179.100 -1.924 RESID 35 (E): CA 56.996 56.996 58.803 -1.807 RESID 35 (E): CB 29.545 29.545 29.452 0.093 RESID 35 (E): H 8.424 8.424 7.855 0.569 RESID 36 (L): N 122.904 122.904 119.410 3.494 RESID 36 (L): HA 4.319 4.319 4.177 0.142 RESID 36 (L): CA 55.898 55.898 57.391 -1.493 RESID 36 (L): CB 41.496 41.496 42.244 -0.748 RESID 36 (L): H 8.342 8.342 7.360 0.982 RESID 38 (E): N 121.931 121.931 120.832 1.099 RESID 38 (E): HA 4.396 4.396 3.948 0.448 RESID 38 (E): C 177.318 177.318 178.417 -1.099 RESID 38 (E): CA 56.366 56.366 59.477 -3.111 RESID 38 (E): CB 29.328 29.328 29.349 -0.021 RESID 38 (E): H 8.342 8.342 7.865 0.477 RESID 39 (L): N 123.317 123.317 120.425 2.892 RESID 39 (L): HA 4.348 4.348 4.191 0.157 RESID 39 (L): CA 56.833 56.833 59.032 -2.199 RESID 39 (L): CB 41.387 41.387 42.060 -0.673 RESID 39 (L): H 8.342 8.342 8.084 0.258 RESID 40 (D): N 119.726 119.726 117.009 2.717 RESID 40 (D): HA 4.571 4.571 4.366 0.205 RESID 40 (D): CA 55.589 55.589 57.911 -2.322 RESID 40 (D): H 8.530 8.530 8.680 -0.150 RESID 41 (K): N 121.200 121.200 120.855 0.345 RESID 41 (K): HA 4.164 4.164 4.135 0.029 RESID 41 (K): CA 58.220 58.220 58.623 -0.403 RESID 41 (K): H 8.145 8.145 7.830 0.315 RESID 42 (W): N 120.615 120.615 120.061 0.554 RESID 42 (W): HA 4.597 4.597 4.292 0.305 RESID 42 (W): C 177.641 177.641 178.580 -0.939 RESID 42 (W): CA 58.561 58.561 60.049 -1.488 RESID 42 (W): CB 28.839 28.839 29.153 -0.314 RESID 42 (W): H 8.025 8.025 8.167 -0.142 RESID 43 (A): N 122.056 122.056 120.473 1.583 RESID 43 (A): HA 4.140 4.140 4.234 -0.094 RESID 43 (A): C 172.776 172.776 179.872 -7.096 RESID 43 (A): CA 54.864 54.864 55.519 -0.655 RESID 43 (A): CB 17.974 17.974 18.071 -0.097 RESID 43 (A): H 8.199 8.199 8.576 -0.377 RESID 44 (S): N 113.378 113.378 115.634 -2.256 RESID 44 (S): HA 4.376 4.376 4.243 0.133 RESID 44 (S): C 176.767 176.767 177.036 -0.269 RESID 44 (S): CA 60.980 60.980 62.137 -1.157 RESID 44 (S): CB 62.410 62.410 62.763 -0.353 RESID 44 (S): H 8.210 8.210 7.765 0.445 RESID 45 (L): N 123.425 123.425 121.881 1.544 RESID 45 (L): HA 4.194 4.194 4.282 -0.088 RESID 45 (L): CA 57.606 57.606 58.043 -0.437 RESID 45 (L): CB 41.170 41.170 41.953 -0.783 RESID 45 (L): H 7.906 7.906 7.462 0.444 RESID 46 (W): N 118.572 118.572 120.628 -2.056 RESID 46 (W): HA 4.655 4.655 4.415 0.240 RESID 46 (W): C 177.838 177.838 178.473 -0.635 RESID 46 (W): CA 58.907 58.907 60.961 -2.054 RESID 46 (W): CB 29.219 29.219 29.404 -0.185 RESID 46 (W): H 8.043 8.043 8.507 -0.464 RESID 47 (N): N 116.564 116.564 118.259 -1.695 RESID 47 (N): HA 4.626 4.626 4.018 0.608 RESID 47 (N): C 176.904 176.904 177.239 -0.335 RESID 47 (N): CA 55.045 55.045 55.635 -0.590 RESID 47 (N): CB 38.563 38.563 38.725 -0.162 RESID 47 (N): H 8.174 8.174 8.715 -0.541 RESID 48 (W): N 121.421 121.421 120.260 1.161 RESID 48 (W): HA 4.367 4.367 4.634 -0.267 RESID 48 (W): CA 59.517 59.517 57.998 1.519 RESID 48 (W): CB 28.893 28.893 29.245 -0.352 RESID 48 (W): H 8.145 8.145 8.142 0.003 RESID 49 (F): N 118.299 118.299 121.675 -3.376 RESID 49 (F): HA 4.252 4.252 3.849 0.403 RESID 49 (F): C 175.565 175.565 175.126 0.439 RESID 49 (F): CA 58.887 58.887 57.164 1.723 RESID 49 (F): CB 38.671 38.671 38.936 -0.265 RESID 49 (F): H 8.036 8.036 7.677 0.359 RESID 50 (N): N 118.836 118.836 119.066 -0.230 RESID 50 (N): HA 4.626 4.626 4.149 0.477 RESID 50 (N): C 176.439 176.439 176.345 0.094 RESID 50 (N): CA 53.215 53.215 54.825 -1.610 RESID 50 (N): CB 38.128 38.128 37.426 0.702 RESID 50 (N): H 7.795 7.795 7.575 0.220 RESID 51 (I): N 120.218 120.218 115.432 4.786 RESID 51 (I): HA 3.791 3.791 3.809 -0.018 RESID 51 (I): C 177.202 177.202 176.973 0.229 RESID 51 (I): CA 63.102 63.102 64.664 -1.562 RESID 51 (I): CB 37.367 37.367 36.995 0.372 RESID 51 (I): H 8.147 8.147 6.937 1.210 RESID 52 (T): N 115.352 115.352 112.634 2.718 RESID 52 (T): HA 4.031 4.031 4.032 -0.001 RESID 52 (T): C 176.095 176.095 176.645 -0.550 RESID 52 (T): CA 65.148 65.148 65.155 -0.007 RESID 52 (T): CB 68.277 68.277 67.944 0.333 RESID 52 (T): H 8.009 8.009 7.061 0.948 RESID 53 (N): N 119.874 119.874 121.490 -1.616 RESID 53 (N): HA 4.636 4.636 4.181 0.455 RESID 53 (N): C 176.530 176.530 177.375 -0.845 RESID 53 (N): CA 54.457 54.457 55.533 -1.076 RESID 53 (N): CB 37.802 37.802 37.800 0.002 RESID 53 (N): H 7.972 7.972 7.001 0.971 RESID 54 (W): N 120.192 120.192 119.763 0.429 RESID 54 (W): HA 4.655 4.655 4.446 0.209 RESID 54 (W): CA 58.643 58.643 59.040 -0.397 RESID 54 (W): CB 29.165 29.165 29.255 -0.090 RESID 54 (W): H 7.897 7.897 7.325 0.572 RESID 55 (L): N 118.354 118.354 121.875 -3.521 RESID 55 (L): HA 4.088 4.088 3.922 0.166 RESID 55 (L): C 177.975 177.975 178.922 -0.947 RESID 55 (L): CA 56.470 56.470 58.548 -2.078 RESID 55 (L): CB 40.898 40.898 42.062 -1.164 RESID 55 (L): H 7.931 7.931 7.947 -0.016 RESID 56 (W): N 118.335 118.335 117.717 0.618 RESID 56 (W): HA 4.367 4.367 4.335 0.032 RESID 56 (W): C 176.863 176.863 178.417 -1.554 RESID 56 (W): CA 59.070 59.070 61.058 -1.988 RESID 56 (W): CB 28.839 28.839 28.814 0.025 RESID 56 (W): H 7.665 7.665 7.852 -0.187 RESID 57 (Y): N 116.808 116.808 118.637 -1.829 RESID 57 (Y): HA 4.172 4.172 4.398 -0.226 RESID 57 (Y): C 176.085 176.085 176.866 -0.781 RESID 57 (Y): CA 59.865 59.865 61.018 -1.153 RESID 57 (Y): CB 38.563 38.563 38.961 -0.398 RESID 57 (Y): H 7.578 7.578 7.407 0.171 RESID 58 (I): N 115.526 115.526 116.462 -0.936 RESID 58 (I): HA 4.265 4.265 4.162 0.103 RESID 58 (I): C 174.782 174.782 176.013 -1.231 RESID 58 (I): CA 60.940 60.940 61.424 -0.484 RESID 58 (I): CB 38.182 38.182 38.158 0.024 RESID 58 (I): H 7.586 7.586 8.424 -0.838 N HA C CA CB H RESID 3 (I): -0.959 ----- ----- -2.750 1.489 0.402 RESID 5 (E): -4.476 -0.089 2.260 -1.194 -1.061 -0.712 RESID 6 (A): 4.475 -0.309 ----- 1.817 -4.614 0.340 RESID 8 (R): 5.477 -0.467 -0.249 -1.319 -3.100 0.268 RESID 9 (D): -1.227 ----- 0.779 -1.613 -0.808 -0.227 RESID 10 (G): 3.242 ----- 0.087 0.208 ----- 1.101 RESID 11 (Q): -0.587 ----- 0.718 -1.360 0.532 0.696 RESID 12 (A): -1.688 0.729 2.842 -0.452 -0.753 -0.207 RESID 13 (Y): 2.412 ----- 0.878 2.733 2.122 1.381 RESID 14 (V): -7.974 ----- -0.747 -0.146 -2.426 0.890 RESID 15 (R): 2.277 ----- -0.373 -1.972 2.663 -0.016 RESID 16 (K): 2.642 ----- 0.559 0.005 0.921 0.462 RESID 17 (D): 3.771 ----- -0.556 1.696 0.068 1.872 RESID 18 (G): -0.177 ----- -0.380 -0.183 ----- 1.112 RESID 19 (E): -0.019 0.474 1.764 -0.197 -0.806 -0.073 RESID 20 (W): 0.352 -0.801 -0.379 -0.559 -0.725 0.889 RESID 21 (V): -1.443 0.445 -0.125 -1.307 -0.056 1.288 RESID 22 (L): -2.189 -0.070 0.471 -0.267 -0.256 -0.216 RESID 23 (L): -2.227 ----- 0.259 -0.986 -1.065 0.275 RESID 24 (S): -0.994 0.507 0.363 -1.262 -0.590 0.439 RESID 25 (T): -1.895 -0.167 ----- -1.518 -0.064 -0.917 RESID 26 (F): -1.431 -0.273 -0.441 -2.003 0.429 -0.487 RESID 27 (L): -1.209 0.224 -0.189 -1.438 -1.230 -0.377 RESID 28 (G): 3.302 ----- 0.219 0.511 ----- 0.381 RESID 29 (S): 0.593 0.123 0.673 -0.426 -0.903 0.708 RESID 30 (S): 5.793 0.352 1.794 -1.079 0.671 -0.287 RESID 31 (G): 5.133 ----- 0.790 0.255 ----- 0.542 RESID 32 (N): 2.405 0.066 0.333 -0.197 -0.969 0.176 RESID 33 (E): 1.475 0.253 ----- -1.880 0.215 0.033 RESID 34 (Q): 2.542 0.295 ----- -3.050 0.433 0.117 RESID 35 (E): 3.420 0.151 -1.924 -1.807 0.093 0.569 RESID 36 (L): 3.494 0.142 ----- -1.493 -0.748 0.982 RESID 38 (E): 1.099 0.448 -1.099 -3.111 -0.021 0.477 RESID 39 (L): 2.892 0.157 ----- -2.199 -0.673 0.258 RESID 40 (D): 2.717 0.205 ----- -2.322 ----- -0.150 RESID 41 (K): 0.345 0.029 ----- -0.403 ----- 0.315 RESID 42 (W): 0.554 0.305 -0.939 -1.488 -0.314 -0.142 RESID 43 (A): 1.583 -0.094 -7.096 -0.655 -0.097 -0.377 RESID 44 (S): -2.256 0.133 -0.269 -1.157 -0.353 0.445 RESID 45 (L): 1.544 -0.088 ----- -0.437 -0.783 0.444 RESID 46 (W): -2.056 0.240 -0.635 -2.054 -0.185 -0.464 RESID 47 (N): -1.695 0.608 -0.335 -0.590 -0.162 -0.541 RESID 48 (W): 1.161 -0.267 ----- 1.519 -0.352 0.003 RESID 49 (F): -3.376 0.403 0.439 1.723 -0.265 0.359 RESID 50 (N): -0.230 0.477 0.094 -1.610 0.702 0.220 RESID 51 (I): 4.786 -0.018 0.229 -1.562 0.372 1.210 RESID 52 (T): 2.718 -0.001 -0.550 -0.007 0.333 0.948 RESID 53 (N): -1.616 0.455 -0.845 -1.076 0.002 0.971 RESID 54 (W): 0.429 0.209 ----- -0.397 -0.090 0.572 RESID 55 (L): -3.521 0.166 -0.947 -2.078 -1.164 -0.016 RESID 56 (W): 0.618 0.032 -1.554 -1.988 0.025 -0.187 RESID 57 (Y): -1.829 -0.226 -0.781 -1.153 -0.398 0.171 RESID 58 (I): -0.936 0.103 -1.231 -0.484 0.024 -0.838 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 54 Average Difference: -0.515 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 44 Average Difference: -0.135 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.456 ppm Count: 42 Average Difference: 0.126 +/- 1.468 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 54 Average Difference: 0.858 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 48 Average Difference: 0.329 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 54 Average Difference: -0.276 +/- 0.593 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 118.669 1.801 RESID 2 (Y): C 176.535 176.535 174.579 1.956 RESID 2 (Y): CA 55.995 55.995 57.009 -1.014 RESID 2 (Y): CB 37.313 37.313 39.698 -2.385 RESID 2 (Y): H 7.951 7.951 7.645 0.306 RESID 3 (I): N 118.307 118.307 122.822 -4.515 RESID 3 (I): CA 58.968 58.968 59.241 -0.273 RESID 3 (I): CB 38.074 38.074 39.356 -1.282 RESID 3 (I): H 8.381 8.381 8.265 0.116 RESID 5 (E): N 118.785 118.785 122.970 -4.185 RESID 5 (E): HA 4.255 4.255 4.582 -0.327 RESID 5 (E): C 176.267 176.267 174.604 1.663 RESID 5 (E): CA 55.959 55.959 56.496 -0.537 RESID 5 (E): CB 30.034 30.034 30.835 -0.801 RESID 5 (E): H 7.710 7.710 8.472 -0.762 RESID 6 (A): N 131.546 131.546 128.016 3.530 RESID 6 (A): HA 3.575 3.575 4.609 -1.034 RESID 6 (A): CA 50.959 50.959 52.545 -1.586 RESID 6 (A): CB 14.389 14.389 18.538 -4.149 RESID 6 (A): H 8.338 8.338 8.186 0.152 RESID 8 (R): N 126.915 126.915 122.890 4.025 RESID 8 (R): HA 4.070 4.070 4.418 -0.348 RESID 8 (R): C 175.110 175.110 174.678 0.432 RESID 8 (R): CA 54.699 54.699 54.559 0.140 RESID 8 (R): CB 28.078 28.078 32.229 -4.151 RESID 8 (R): H 8.725 8.725 7.841 0.884 RESID 9 (D): N 123.653 123.653 119.405 4.248 RESID 9 (D): C 178.015 178.015 176.778 1.237 RESID 9 (D): CA 52.747 52.747 54.135 -1.388 RESID 9 (D): CB 40.844 40.844 41.270 -0.426 RESID 9 (D): H 8.432 8.432 8.578 -0.145 RESID 10 (G): N 111.908 111.908 107.832 4.076 RESID 10 (G): C 174.822 174.822 174.599 0.223 RESID 10 (G): CA 45.244 45.244 45.445 -0.201 RESID 10 (G): H 9.727 9.727 8.331 1.396 RESID 11 (Q): N 118.395 118.395 120.346 -1.951 RESID 11 (Q): C 174.711 174.711 175.045 -0.334 RESID 11 (Q): CA 53.398 53.398 54.741 -1.343 RESID 11 (Q): CB 30.306 30.306 30.014 0.292 RESID 11 (Q): H 8.416 8.416 8.010 0.406 RESID 12 (A): N 121.020 121.020 122.888 -1.868 RESID 12 (A): HA 4.943 4.943 4.754 0.189 RESID 12 (A): C 177.990 177.990 175.485 2.505 RESID 12 (A): CA 50.511 50.511 51.219 -0.708 RESID 12 (A): CB 20.147 20.147 20.202 -0.055 RESID 12 (A): H 7.933 7.933 8.104 -0.171 RESID 13 (Y): N 121.755 121.755 120.778 0.977 RESID 13 (Y): C 175.519 175.519 174.945 0.574 RESID 13 (Y): CA 59.090 59.090 56.733 2.357 RESID 13 (Y): CB 43.180 43.180 41.440 1.740 RESID 13 (Y): H 9.575 9.575 8.621 0.954 RESID 14 (V): N 112.251 112.251 121.232 -8.981 RESID 14 (V): C 174.074 174.074 174.763 -0.689 RESID 14 (V): CA 59.090 59.090 58.953 0.137 RESID 14 (V): CB 32.750 32.750 35.033 -2.283 RESID 14 (V): H 9.659 9.659 9.037 0.622 RESID 15 (R): N 124.657 124.657 122.254 2.403 RESID 15 (R): C 174.948 174.948 175.500 -0.552 RESID 15 (R): CA 53.520 53.520 55.920 -2.400 RESID 15 (R): CB 32.533 32.533 30.140 2.393 RESID 15 (R): H 8.503 8.503 8.525 -0.022 RESID 16 (K): N 128.240 128.240 125.684 2.556 RESID 16 (K): C 175.974 175.974 175.473 0.501 RESID 16 (K): CA 55.776 55.776 55.669 0.107 RESID 16 (K): CB 36.553 36.553 35.467 1.086 RESID 16 (K): H 9.052 9.052 8.682 0.370 RESID 17 (D): N 130.562 130.562 127.253 3.309 RESID 17 (D): C 175.822 175.822 176.490 -0.668 RESID 17 (D): CA 56.447 56.447 54.770 1.677 RESID 17 (D): CB 40.192 40.192 39.938 0.254 RESID 17 (D): H 10.886 10.886 9.028 1.858 RESID 18 (G): N 104.754 104.754 105.400 -0.646 RESID 18 (G): C 173.104 173.104 173.624 -0.520 RESID 18 (G): CA 45.244 45.244 45.254 -0.010 RESID 18 (G): H 9.353 9.353 8.399 0.954 RESID 19 (E): N 117.501 117.501 118.122 -0.621 RESID 19 (E): HA 4.648 4.648 4.030 0.618 RESID 19 (E): C 176.166 176.166 174.716 1.450 RESID 19 (E): CA 53.865 53.865 54.423 -0.558 RESID 19 (E): CB 33.130 33.130 33.108 0.022 RESID 19 (E): H 7.813 7.813 8.248 -0.435 RESID 20 (W): N 122.768 122.768 122.254 0.514 RESID 20 (W): HA 4.667 4.667 5.568 -0.901 RESID 20 (W): C 176.302 176.302 176.531 -0.229 RESID 20 (W): CA 55.878 55.878 55.324 0.554 RESID 20 (W): CB 29.545 29.545 29.213 0.332 RESID 20 (W): H 9.094 9.094 7.487 1.607 RESID 21 (V): N 123.071 123.071 124.523 -1.452 RESID 21 (V): HA 4.985 4.985 4.511 0.474 RESID 21 (V): C 175.640 175.640 175.906 -0.266 RESID 21 (V): CA 59.537 59.537 60.552 -1.015 RESID 21 (V): CB 34.651 34.651 34.206 0.445 RESID 21 (V): H 9.868 9.868 8.516 1.352 RESID 22 (L): N 127.193 127.193 129.460 -2.267 RESID 22 (L): HA 4.422 4.422 4.163 0.259 RESID 22 (L): C 179.268 179.268 178.667 0.601 RESID 22 (L): CA 55.634 55.634 55.645 -0.011 RESID 22 (L): CB 41.279 41.279 41.096 0.183 RESID 22 (L): H 8.812 8.812 9.057 -0.245 RESID 23 (L): N 126.386 126.386 128.455 -2.069 RESID 23 (L): C 178.844 178.844 178.515 0.329 RESID 23 (L): CA 57.403 57.403 58.126 -0.723 RESID 23 (L): CB 41.061 41.061 42.111 -1.050 RESID 23 (L): H 8.562 8.562 8.158 0.404 RESID 24 (S): N 113.100 113.100 113.142 -0.042 RESID 24 (S): HA 4.621 4.621 4.156 0.465 RESID 24 (S): C 176.676 176.676 176.050 0.626 RESID 24 (S): CA 60.960 60.960 61.202 -0.242 RESID 24 (S): CB 61.650 61.650 62.581 -0.931 RESID 24 (S): H 9.098 9.098 8.654 0.444 RESID 25 (T): N 116.715 116.715 117.465 -0.750 RESID 25 (T): HA 3.915 3.915 4.068 -0.153 RESID 25 (T): CA 64.599 64.599 66.065 -1.466 RESID 25 (T): CB 68.657 68.657 68.732 -0.075 RESID 25 (T): H 7.238 7.238 8.066 -0.828 RESID 26 (F): N 118.488 118.488 118.051 0.437 RESID 26 (F): HA 4.110 4.110 4.490 -0.380 RESID 26 (F): C 176.181 176.181 176.589 -0.408 RESID 26 (F): CA 58.627 58.627 59.416 -0.789 RESID 26 (F): CB 39.793 39.793 39.477 0.316 RESID 26 (F): H 7.945 7.945 8.028 -0.083 RESID 27 (L): N 118.525 118.525 120.613 -2.088 RESID 27 (L): HA 4.523 4.523 4.261 0.262 RESID 27 (L): C 177.752 177.752 177.607 0.145 RESID 27 (L): CA 54.679 54.679 55.623 -0.944 RESID 27 (L): CB 41.333 41.333 43.233 -1.900 RESID 27 (L): H 7.290 7.290 7.484 -0.194 RESID 28 (G): N 108.823 108.823 108.293 0.530 RESID 28 (G): C 174.630 174.630 173.553 1.077 RESID 28 (G): CA 45.374 45.374 44.959 0.415 RESID 28 (G): H 8.242 8.242 7.907 0.335 RESID 29 (S): N 116.210 116.210 116.944 -0.734 RESID 29 (S): HA 4.626 4.626 4.662 -0.036 RESID 29 (S): C 175.312 175.312 174.533 0.779 RESID 29 (S): CA 57.992 57.992 57.995 -0.003 RESID 29 (S): CB 63.605 63.605 65.278 -1.673 RESID 29 (S): H 8.310 8.310 7.994 0.316 RESID 30 (S): N 118.892 118.892 113.388 5.504 RESID 30 (S): HA 4.597 4.597 4.297 0.300 RESID 30 (S): C 175.479 175.479 174.644 0.835 RESID 30 (S): CA 58.582 58.582 60.056 -1.474 RESID 30 (S): CB 63.605 63.605 61.838 1.767 RESID 30 (S): H 8.593 8.593 8.868 -0.275 RESID 31 (G): N 111.354 111.354 110.099 1.255 RESID 31 (G): C 174.428 174.428 174.993 -0.565 RESID 31 (G): CA 45.456 45.456 45.604 -0.148 RESID 31 (G): H 8.584 8.584 7.938 0.646 RESID 32 (N): N 119.486 119.486 120.883 -1.397 RESID 32 (N): HA 4.817 4.817 4.670 0.147 RESID 32 (N): C 175.928 175.928 175.748 0.180 RESID 32 (N): CA 53.215 53.215 52.926 0.289 RESID 32 (N): CB 38.780 38.780 37.232 1.548 RESID 32 (N): H 8.393 8.393 8.578 -0.185 RESID 33 (E): N 122.031 122.031 120.786 1.245 RESID 33 (E): HA 4.271 4.271 3.950 0.321 RESID 33 (E): CA 57.426 57.426 58.861 -1.435 RESID 33 (E): CB 29.328 29.328 29.643 -0.315 RESID 33 (E): H 8.711 8.711 8.021 0.690 RESID 34 (Q): N 120.866 120.866 116.876 3.990 RESID 34 (Q): HA 4.271 4.271 4.058 0.213 RESID 34 (Q): CA 56.226 56.226 58.354 -2.128 RESID 34 (Q): CB 28.839 28.839 28.189 0.651 RESID 34 (Q): H 8.438 8.438 7.647 0.791 RESID 35 (E): N 122.323 122.323 121.091 1.232 RESID 35 (E): HA 4.319 4.319 4.180 0.139 RESID 35 (E): C 177.176 177.176 178.362 -1.186 RESID 35 (E): CA 56.996 56.996 58.340 -1.344 RESID 35 (E): CB 29.545 29.545 29.510 0.035 RESID 35 (E): H 8.424 8.424 7.724 0.700 RESID 36 (L): N 122.904 122.904 117.197 5.707 RESID 36 (L): HA 4.319 4.319 4.132 0.187 RESID 36 (L): CA 55.898 55.898 56.540 -0.642 RESID 36 (L): CB 41.496 41.496 42.075 -0.579 RESID 36 (L): H 8.342 8.342 7.396 0.946 RESID 38 (E): N 121.931 121.931 121.057 0.874 RESID 38 (E): HA 4.396 4.396 4.114 0.282 RESID 38 (E): C 177.318 177.318 178.120 -0.802 RESID 38 (E): CA 56.366 56.366 59.280 -2.914 RESID 38 (E): CB 29.328 29.328 29.665 -0.337 RESID 38 (E): H 8.342 8.342 7.423 0.919 RESID 39 (L): N 123.317 123.317 119.837 3.480 RESID 39 (L): HA 4.348 4.348 2.275 2.073 RESID 39 (L): CA 56.833 56.833 57.873 -1.040 RESID 39 (L): CB 41.387 41.387 41.325 0.062 RESID 39 (L): H 8.342 8.342 7.186 1.156 RESID 40 (D): N 119.726 119.726 116.153 3.573 RESID 40 (D): HA 4.571 4.571 4.251 0.320 RESID 40 (D): CA 55.589 55.589 57.203 -1.614 RESID 40 (D): H 8.530 8.530 8.496 0.034 RESID 41 (K): N 121.200 121.200 118.279 2.921 RESID 41 (K): HA 4.164 4.164 4.339 -0.175 RESID 41 (K): CA 58.220 58.220 58.157 0.063 RESID 41 (K): H 8.145 8.145 7.818 0.327 RESID 42 (W): N 120.615 120.615 121.403 -0.788 RESID 42 (W): HA 4.597 4.597 4.394 0.203 RESID 42 (W): C 177.641 177.641 178.242 -0.601 RESID 42 (W): CA 58.561 58.561 59.293 -0.732 RESID 42 (W): CB 28.839 28.839 27.881 0.958 RESID 42 (W): H 8.025 8.025 7.958 0.067 RESID 43 (A): N 122.056 122.056 120.412 1.644 RESID 43 (A): HA 4.140 4.140 4.081 0.059 RESID 43 (A): C 172.776 172.776 179.948 -7.172 RESID 43 (A): CA 54.864 54.864 55.174 -0.310 RESID 43 (A): CB 17.974 17.974 17.826 0.148 RESID 43 (A): H 8.199 8.199 7.993 0.206 RESID 44 (S): N 113.378 113.378 114.563 -1.185 RESID 44 (S): HA 4.376 4.376 4.289 0.087 RESID 44 (S): C 176.767 176.767 176.886 -0.119 RESID 44 (S): CA 60.980 60.980 62.077 -1.097 RESID 44 (S): CB 62.410 62.410 63.111 -0.701 RESID 44 (S): H 8.210 8.210 8.119 0.091 RESID 45 (L): N 123.425 123.425 122.283 1.142 RESID 45 (L): HA 4.194 4.194 4.326 -0.132 RESID 45 (L): CA 57.606 57.606 57.973 -0.367 RESID 45 (L): CB 41.170 41.170 41.904 -0.734 RESID 45 (L): H 7.906 7.906 7.609 0.297 RESID 46 (W): N 118.572 118.572 119.864 -1.292 RESID 46 (W): HA 4.655 4.655 4.318 0.337 RESID 46 (W): C 177.838 177.838 178.710 -0.872 RESID 46 (W): CA 58.907 58.907 60.523 -1.616 RESID 46 (W): CB 29.219 29.219 29.409 -0.190 RESID 46 (W): H 8.043 8.043 8.230 -0.187 RESID 47 (N): N 116.564 116.564 117.741 -1.177 RESID 47 (N): HA 4.626 4.626 4.754 -0.128 RESID 47 (N): C 176.904 176.904 177.719 -0.815 RESID 47 (N): CA 55.045 55.045 55.909 -0.864 RESID 47 (N): CB 38.563 38.563 38.620 -0.057 RESID 47 (N): H 8.174 8.174 8.861 -0.687 RESID 48 (W): N 121.421 121.421 121.439 -0.018 RESID 48 (W): HA 4.367 4.367 4.615 -0.248 RESID 48 (W): CA 59.517 59.517 58.356 1.161 RESID 48 (W): CB 28.893 28.893 28.796 0.097 RESID 48 (W): H 8.145 8.145 8.186 -0.041 RESID 49 (F): N 118.299 118.299 120.333 -2.034 RESID 49 (F): HA 4.252 4.252 3.748 0.504 RESID 49 (F): C 175.565 175.565 175.283 0.282 RESID 49 (F): CA 58.887 58.887 58.320 0.567 RESID 49 (F): CB 38.671 38.671 37.924 0.747 RESID 49 (F): H 8.036 8.036 7.605 0.431 RESID 50 (N): N 118.836 118.836 119.468 -0.632 RESID 50 (N): HA 4.626 4.626 3.992 0.634 RESID 50 (N): C 176.439 176.439 176.554 -0.115 RESID 50 (N): CA 53.215 53.215 54.999 -1.784 RESID 50 (N): CB 38.128 38.128 38.376 -0.248 RESID 50 (N): H 7.795 7.795 7.502 0.293 RESID 51 (I): N 120.218 120.218 116.885 3.333 RESID 51 (I): HA 3.791 3.791 3.827 -0.036 RESID 51 (I): C 177.202 177.202 177.251 -0.049 RESID 51 (I): CA 63.102 63.102 65.121 -2.019 RESID 51 (I): CB 37.367 37.367 37.215 0.152 RESID 51 (I): H 8.147 8.147 6.945 1.202 RESID 52 (T): N 115.352 115.352 114.951 0.401 RESID 52 (T): HA 4.031 4.031 4.095 -0.064 RESID 52 (T): C 176.095 176.095 176.276 -0.181 RESID 52 (T): CA 65.148 65.148 66.271 -1.123 RESID 52 (T): CB 68.277 68.277 68.045 0.232 RESID 52 (T): H 8.009 8.009 7.454 0.555 RESID 53 (N): N 119.874 119.874 121.024 -1.150 RESID 53 (N): HA 4.636 4.636 4.208 0.428 RESID 53 (N): C 176.530 176.530 177.082 -0.552 RESID 53 (N): CA 54.457 54.457 55.665 -1.208 RESID 53 (N): CB 37.802 37.802 37.618 0.184 RESID 53 (N): H 7.972 7.972 7.098 0.874 RESID 54 (W): N 120.192 120.192 120.375 -0.183 RESID 54 (W): HA 4.655 4.655 4.559 0.096 RESID 54 (W): CA 58.643 58.643 59.198 -0.555 RESID 54 (W): CB 29.165 29.165 29.238 -0.073 RESID 54 (W): H 7.897 7.897 7.249 0.648 RESID 55 (L): N 118.354 118.354 121.076 -2.722 RESID 55 (L): HA 4.088 4.088 4.082 0.006 RESID 55 (L): C 177.975 177.975 179.700 -1.725 RESID 55 (L): CA 56.470 56.470 58.551 -2.081 RESID 55 (L): CB 40.898 40.898 41.351 -0.453 RESID 55 (L): H 7.931 7.931 7.916 0.015 RESID 56 (W): N 118.335 118.335 117.393 0.942 RESID 56 (W): HA 4.367 4.367 4.313 0.054 RESID 56 (W): C 176.863 176.863 178.495 -1.632 RESID 56 (W): CA 59.070 59.070 61.108 -2.038 RESID 56 (W): CB 28.839 28.839 28.857 -0.018 RESID 56 (W): H 7.665 7.665 7.874 -0.209 RESID 57 (Y): N 116.808 116.808 119.544 -2.736 RESID 57 (Y): HA 4.172 4.172 4.364 -0.192 RESID 57 (Y): C 176.085 176.085 177.287 -1.202 RESID 57 (Y): CA 59.865 59.865 61.206 -1.341 RESID 57 (Y): CB 38.563 38.563 39.256 -0.693 RESID 57 (Y): H 7.578 7.578 7.593 -0.015 RESID 58 (I): N 115.526 115.526 113.167 2.359 RESID 58 (I): HA 4.265 4.265 4.326 -0.061 RESID 58 (I): C 174.782 174.782 175.864 -1.082 RESID 58 (I): CA 60.940 60.940 61.707 -0.767 RESID 58 (I): CB 38.182 38.182 38.159 0.023 RESID 58 (I): H 7.586 7.586 8.471 -0.885 N HA C CA CB H RESID 3 (I): -4.515 ----- ----- -0.273 -1.282 0.116 RESID 5 (E): -4.185 -0.327 1.663 -0.537 -0.801 -0.762 RESID 6 (A): 3.530 -1.034 ----- -1.586 -4.149 0.152 RESID 8 (R): 4.025 -0.348 0.432 0.140 -4.151 0.884 RESID 9 (D): 4.248 ----- 1.237 -1.388 -0.426 -0.145 RESID 10 (G): 4.076 ----- 0.223 -0.201 ----- 1.396 RESID 11 (Q): -1.951 ----- -0.334 -1.343 0.292 0.406 RESID 12 (A): -1.868 0.189 2.505 -0.708 -0.055 -0.171 RESID 13 (Y): 0.977 ----- 0.574 2.357 1.740 0.954 RESID 14 (V): -8.981 ----- -0.689 0.137 -2.283 0.622 RESID 15 (R): 2.403 ----- -0.552 -2.400 2.393 -0.022 RESID 16 (K): 2.556 ----- 0.501 0.107 1.086 0.370 RESID 17 (D): 3.309 ----- -0.668 1.677 0.254 1.858 RESID 18 (G): -0.646 ----- -0.520 -0.010 ----- 0.954 RESID 19 (E): -0.621 0.618 1.450 -0.558 0.022 -0.435 RESID 20 (W): 0.514 -0.901 -0.229 0.554 0.332 1.607 RESID 21 (V): -1.452 0.474 -0.266 -1.015 0.445 1.352 RESID 22 (L): -2.267 0.259 0.601 -0.011 0.183 -0.245 RESID 23 (L): -2.069 ----- 0.329 -0.723 -1.050 0.404 RESID 24 (S): -0.042 0.465 0.626 -0.242 -0.931 0.444 RESID 25 (T): -0.750 -0.153 ----- -1.466 -0.075 -0.828 RESID 26 (F): 0.437 -0.380 -0.408 -0.789 0.316 -0.083 RESID 27 (L): -2.088 0.262 0.145 -0.944 -1.900 -0.194 RESID 28 (G): 0.530 ----- 1.077 0.415 ----- 0.335 RESID 29 (S): -0.734 -0.036 0.779 -0.003 -1.673 0.316 RESID 30 (S): 5.504 0.300 0.835 -1.474 1.767 -0.275 RESID 31 (G): 1.255 ----- -0.565 -0.148 ----- 0.646 RESID 32 (N): -1.397 0.147 0.180 0.289 1.548 -0.185 RESID 33 (E): 1.245 0.321 ----- -1.435 -0.315 0.690 RESID 34 (Q): 3.990 0.213 ----- -2.128 0.651 0.791 RESID 35 (E): 1.232 0.139 -1.186 -1.344 0.035 0.700 RESID 36 (L): 5.707 0.187 ----- -0.642 -0.579 0.946 RESID 38 (E): 0.874 0.282 -0.802 -2.914 -0.337 0.919 RESID 39 (L): 3.480 2.073 ----- -1.040 0.062 1.156 RESID 40 (D): 3.573 0.320 ----- -1.614 ----- 0.034 RESID 41 (K): 2.921 -0.175 ----- 0.063 ----- 0.327 RESID 42 (W): -0.788 0.203 -0.601 -0.732 0.958 0.067 RESID 43 (A): 1.644 0.059 -7.172 -0.310 0.148 0.206 RESID 44 (S): -1.185 0.087 -0.119 -1.097 -0.701 0.091 RESID 45 (L): 1.142 -0.132 ----- -0.367 -0.734 0.297 RESID 46 (W): -1.292 0.337 -0.872 -1.616 -0.190 -0.187 RESID 47 (N): -1.177 -0.128 -0.815 -0.864 -0.057 -0.687 RESID 48 (W): -0.018 -0.248 ----- 1.161 0.097 -0.041 RESID 49 (F): -2.034 0.504 0.282 0.567 0.747 0.431 RESID 50 (N): -0.632 0.634 -0.115 -1.784 -0.248 0.293 RESID 51 (I): 3.333 -0.036 -0.049 -2.019 0.152 1.202 RESID 52 (T): 0.401 -0.064 -0.181 -1.123 0.232 0.555 RESID 53 (N): -1.150 0.428 -0.552 -1.208 0.184 0.874 RESID 54 (W): -0.183 0.096 ----- -0.555 -0.073 0.648 RESID 55 (L): -2.722 0.006 -1.725 -2.081 -0.453 0.015 RESID 56 (W): 0.942 0.054 -1.632 -2.038 -0.018 -0.209 RESID 57 (Y): -2.736 -0.192 -1.202 -1.341 -0.693 -0.015 RESID 58 (I): 2.359 -0.061 -1.082 -0.767 0.023 -0.885 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 54 Average Difference: -0.380 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 44 Average Difference: -0.129 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.438 ppm Count: 42 Average Difference: 0.165 +/- 1.446 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 54 Average Difference: 0.711 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 48 Average Difference: 0.248 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 54 Average Difference: -0.333 +/- 0.605 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.595 -0.125 RESID 2 (Y): C 176.535 176.535 176.347 0.188 RESID 2 (Y): CA 55.995 55.995 56.821 -0.826 RESID 2 (Y): CB 37.313 37.313 39.583 -2.270 RESID 2 (Y): H 7.951 7.951 8.061 -0.110 RESID 3 (I): N 118.307 118.307 122.082 -3.775 RESID 3 (I): CA 58.968 58.968 59.232 -0.264 RESID 3 (I): CB 38.074 38.074 36.569 1.505 RESID 3 (I): H 8.381 8.381 8.313 0.068 RESID 5 (E): N 118.785 118.785 117.032 1.753 RESID 5 (E): HA 4.255 4.255 4.277 -0.022 RESID 5 (E): C 176.267 176.267 174.755 1.512 RESID 5 (E): CA 55.959 55.959 56.560 -0.601 RESID 5 (E): CB 30.034 30.034 29.713 0.321 RESID 5 (E): H 7.710 7.710 8.050 -0.340 RESID 6 (A): N 131.546 131.546 122.451 9.095 RESID 6 (A): HA 3.575 3.575 2.505 1.070 RESID 6 (A): CA 50.959 50.959 52.365 -1.406 RESID 6 (A): CB 14.389 14.389 17.250 -2.861 RESID 6 (A): H 8.338 8.338 7.992 0.346 RESID 8 (R): N 126.915 126.915 119.531 7.384 RESID 8 (R): HA 4.070 4.070 4.640 -0.570 RESID 8 (R): C 175.110 175.110 175.125 -0.015 RESID 8 (R): CA 54.699 54.699 55.467 -0.768 RESID 8 (R): CB 28.078 28.078 29.778 -1.700 RESID 8 (R): H 8.725 8.725 8.184 0.541 RESID 9 (D): N 123.653 123.653 124.336 -0.683 RESID 9 (D): C 178.015 178.015 177.239 0.776 RESID 9 (D): CA 52.747 52.747 53.958 -1.210 RESID 9 (D): CB 40.844 40.844 40.572 0.272 RESID 9 (D): H 8.432 8.432 8.491 -0.059 RESID 10 (G): N 111.908 111.908 107.737 4.171 RESID 10 (G): C 174.822 174.822 174.787 0.035 RESID 10 (G): CA 45.244 45.244 45.011 0.233 RESID 10 (G): H 9.727 9.727 8.521 1.206 RESID 11 (Q): N 118.395 118.395 120.633 -2.238 RESID 11 (Q): C 174.711 174.711 174.548 0.163 RESID 11 (Q): CA 53.398 53.398 54.732 -1.334 RESID 11 (Q): CB 30.306 30.306 30.394 -0.088 RESID 11 (Q): H 8.416 8.416 8.090 0.326 RESID 12 (A): N 121.020 121.020 122.506 -1.486 RESID 12 (A): HA 4.943 4.943 4.191 0.752 RESID 12 (A): C 177.990 177.990 175.194 2.796 RESID 12 (A): CA 50.511 50.511 50.769 -0.258 RESID 12 (A): CB 20.147 20.147 20.528 -0.381 RESID 12 (A): H 7.933 7.933 8.166 -0.233 RESID 13 (Y): N 121.755 121.755 119.209 2.546 RESID 13 (Y): C 175.519 175.519 174.765 0.754 RESID 13 (Y): CA 59.090 59.090 56.357 2.733 RESID 13 (Y): CB 43.180 43.180 41.130 2.050 RESID 13 (Y): H 9.575 9.575 8.179 1.396 RESID 14 (V): N 112.251 112.251 121.243 -8.992 RESID 14 (V): C 174.074 174.074 175.222 -1.148 RESID 14 (V): CA 59.090 59.090 59.067 0.023 RESID 14 (V): CB 32.750 32.750 35.331 -2.581 RESID 14 (V): H 9.659 9.659 8.499 1.160 RESID 15 (R): N 124.657 124.657 122.549 2.108 RESID 15 (R): C 174.948 174.948 175.577 -0.629 RESID 15 (R): CA 53.520 53.520 55.479 -1.959 RESID 15 (R): CB 32.533 32.533 29.592 2.941 RESID 15 (R): H 8.503 8.503 8.557 -0.054 RESID 16 (K): N 128.240 128.240 125.451 2.789 RESID 16 (K): C 175.974 175.974 175.403 0.571 RESID 16 (K): CA 55.776 55.776 55.869 -0.093 RESID 16 (K): CB 36.553 36.553 35.520 1.033 RESID 16 (K): H 9.052 9.052 8.408 0.644 RESID 17 (D): N 130.562 130.562 126.207 4.355 RESID 17 (D): C 175.822 175.822 176.417 -0.595 RESID 17 (D): CA 56.447 56.447 54.758 1.689 RESID 17 (D): CB 40.192 40.192 40.154 0.038 RESID 17 (D): H 10.886 10.886 9.013 1.873 RESID 18 (G): N 104.754 104.754 104.968 -0.214 RESID 18 (G): C 173.104 173.104 173.371 -0.267 RESID 18 (G): CA 45.244 45.244 45.417 -0.173 RESID 18 (G): H 9.353 9.353 8.265 1.088 RESID 19 (E): N 117.501 117.501 118.370 -0.869 RESID 19 (E): HA 4.648 4.648 4.193 0.455 RESID 19 (E): C 176.166 176.166 174.492 1.674 RESID 19 (E): CA 53.865 53.865 53.648 0.217 RESID 19 (E): CB 33.130 33.130 32.099 1.031 RESID 19 (E): H 7.813 7.813 8.187 -0.374 RESID 20 (W): N 122.768 122.768 122.536 0.232 RESID 20 (W): HA 4.667 4.667 5.441 -0.774 RESID 20 (W): C 176.302 176.302 176.395 -0.093 RESID 20 (W): CA 55.878 55.878 55.235 0.643 RESID 20 (W): CB 29.545 29.545 29.189 0.356 RESID 20 (W): H 9.094 9.094 7.267 1.827 RESID 21 (V): N 123.071 123.071 124.911 -1.840 RESID 21 (V): HA 4.985 4.985 4.423 0.562 RESID 21 (V): C 175.640 175.640 175.794 -0.154 RESID 21 (V): CA 59.537 59.537 60.868 -1.331 RESID 21 (V): CB 34.651 34.651 34.518 0.133 RESID 21 (V): H 9.868 9.868 8.171 1.697 RESID 22 (L): N 127.193 127.193 129.089 -1.896 RESID 22 (L): HA 4.422 4.422 4.477 -0.055 RESID 22 (L): C 179.268 179.268 178.654 0.614 RESID 22 (L): CA 55.634 55.634 55.897 -0.263 RESID 22 (L): CB 41.279 41.279 41.853 -0.575 RESID 22 (L): H 8.812 8.812 8.987 -0.175 RESID 23 (L): N 126.386 126.386 128.532 -2.146 RESID 23 (L): C 178.844 178.844 178.698 0.146 RESID 23 (L): CA 57.403 57.403 58.344 -0.941 RESID 23 (L): CB 41.061 41.061 42.107 -1.046 RESID 23 (L): H 8.562 8.562 8.425 0.137 RESID 24 (S): N 113.100 113.100 112.649 0.451 RESID 24 (S): HA 4.621 4.621 4.137 0.484 RESID 24 (S): C 176.676 176.676 176.145 0.531 RESID 24 (S): CA 60.960 60.960 61.488 -0.528 RESID 24 (S): CB 61.650 61.650 62.583 -0.933 RESID 24 (S): H 9.098 9.098 8.721 0.377 RESID 25 (T): N 116.715 116.715 116.666 0.049 RESID 25 (T): HA 3.915 3.915 4.068 -0.153 RESID 25 (T): CA 64.599 64.599 65.773 -1.174 RESID 25 (T): CB 68.657 68.657 68.967 -0.310 RESID 25 (T): H 7.238 7.238 7.935 -0.697 RESID 26 (F): N 118.488 118.488 120.122 -1.634 RESID 26 (F): HA 4.110 4.110 4.452 -0.342 RESID 26 (F): C 176.181 176.181 176.519 -0.338 RESID 26 (F): CA 58.627 58.627 60.131 -1.504 RESID 26 (F): CB 39.793 39.793 39.939 -0.146 RESID 26 (F): H 7.945 7.945 8.302 -0.357 RESID 27 (L): N 118.525 118.525 119.153 -0.628 RESID 27 (L): HA 4.523 4.523 4.331 0.192 RESID 27 (L): C 177.752 177.752 177.713 0.039 RESID 27 (L): CA 54.679 54.679 55.367 -0.688 RESID 27 (L): CB 41.333 41.333 42.367 -1.034 RESID 27 (L): H 7.290 7.290 7.929 -0.639 RESID 28 (G): N 108.823 108.823 107.297 1.526 RESID 28 (G): C 174.630 174.630 174.482 0.148 RESID 28 (G): CA 45.374 45.374 44.570 0.804 RESID 28 (G): H 8.242 8.242 7.628 0.614 RESID 29 (S): N 116.210 116.210 116.287 -0.077 RESID 29 (S): HA 4.626 4.626 4.290 0.336 RESID 29 (S): C 175.312 175.312 174.005 1.307 RESID 29 (S): CA 57.992 57.992 58.712 -0.720 RESID 29 (S): CB 63.605 63.605 63.925 -0.320 RESID 29 (S): H 8.310 8.310 8.033 0.277 RESID 30 (S): N 118.892 118.892 116.659 2.233 RESID 30 (S): HA 4.597 4.597 4.165 0.432 RESID 30 (S): C 175.479 175.479 174.068 1.411 RESID 30 (S): CA 58.582 58.582 59.462 -0.880 RESID 30 (S): CB 63.605 63.605 62.722 0.883 RESID 30 (S): H 8.593 8.593 8.858 -0.265 RESID 31 (G): N 111.354 111.354 106.095 5.259 RESID 31 (G): C 174.428 174.428 173.968 0.460 RESID 31 (G): CA 45.456 45.456 45.038 0.419 RESID 31 (G): H 8.584 8.584 8.286 0.298 RESID 32 (N): N 119.486 119.486 117.227 2.259 RESID 32 (N): HA 4.817 4.817 4.749 0.068 RESID 32 (N): C 175.928 175.928 175.705 0.223 RESID 32 (N): CA 53.215 53.215 53.069 0.146 RESID 32 (N): CB 38.780 38.780 39.727 -0.947 RESID 32 (N): H 8.393 8.393 8.253 0.140 RESID 33 (E): N 122.031 122.031 121.408 0.623 RESID 33 (E): HA 4.271 4.271 4.127 0.144 RESID 33 (E): CA 57.426 57.426 58.703 -1.277 RESID 33 (E): CB 29.328 29.328 29.466 -0.138 RESID 33 (E): H 8.711 8.711 8.746 -0.035 RESID 34 (Q): N 120.866 120.866 118.567 2.299 RESID 34 (Q): HA 4.271 4.271 4.103 0.168 RESID 34 (Q): CA 56.226 56.226 59.055 -2.829 RESID 34 (Q): CB 28.839 28.839 28.072 0.767 RESID 34 (Q): H 8.438 8.438 8.643 -0.205 RESID 35 (E): N 122.323 122.323 119.049 3.274 RESID 35 (E): HA 4.319 4.319 4.435 -0.116 RESID 35 (E): C 177.176 177.176 179.255 -2.079 RESID 35 (E): CA 56.996 56.996 58.727 -1.731 RESID 35 (E): CB 29.545 29.545 29.290 0.255 RESID 35 (E): H 8.424 8.424 7.928 0.496 RESID 36 (L): N 122.904 122.904 119.587 3.317 RESID 36 (L): HA 4.319 4.319 4.169 0.150 RESID 36 (L): CA 55.898 55.898 57.498 -1.600 RESID 36 (L): CB 41.496 41.496 42.279 -0.783 RESID 36 (L): H 8.342 8.342 7.369 0.973 RESID 38 (E): N 121.931 121.931 121.176 0.755 RESID 38 (E): HA 4.396 4.396 3.836 0.560 RESID 38 (E): C 177.318 177.318 178.256 -0.938 RESID 38 (E): CA 56.366 56.366 59.953 -3.587 RESID 38 (E): CB 29.328 29.328 29.907 -0.579 RESID 38 (E): H 8.342 8.342 8.061 0.281 RESID 39 (L): N 123.317 123.317 120.262 3.055 RESID 39 (L): HA 4.348 4.348 4.181 0.167 RESID 39 (L): CA 56.833 56.833 58.726 -1.893 RESID 39 (L): CB 41.387 41.387 42.047 -0.660 RESID 39 (L): H 8.342 8.342 7.936 0.406 RESID 40 (D): N 119.726 119.726 117.202 2.524 RESID 40 (D): HA 4.571 4.571 4.351 0.220 RESID 40 (D): CA 55.589 55.589 57.723 -2.134 RESID 40 (D): H 8.530 8.530 8.635 -0.105 RESID 41 (K): N 121.200 121.200 120.870 0.330 RESID 41 (K): HA 4.164 4.164 4.059 0.105 RESID 41 (K): CA 58.220 58.220 58.736 -0.515 RESID 41 (K): H 8.145 8.145 7.730 0.415 RESID 42 (W): N 120.615 120.615 119.958 0.657 RESID 42 (W): HA 4.597 4.597 4.307 0.290 RESID 42 (W): C 177.641 177.641 178.564 -0.923 RESID 42 (W): CA 58.561 58.561 59.752 -1.191 RESID 42 (W): CB 28.839 28.839 29.147 -0.308 RESID 42 (W): H 8.025 8.025 8.046 -0.021 RESID 43 (A): N 122.056 122.056 120.188 1.868 RESID 43 (A): HA 4.140 4.140 4.100 0.040 RESID 43 (A): C 172.776 172.776 179.776 -7.000 RESID 43 (A): CA 54.864 54.864 55.319 -0.455 RESID 43 (A): CB 17.974 17.974 17.920 0.054 RESID 43 (A): H 8.199 8.199 8.618 -0.419 RESID 44 (S): N 113.378 113.378 114.882 -1.504 RESID 44 (S): HA 4.376 4.376 4.298 0.078 RESID 44 (S): C 176.767 176.767 176.945 -0.178 RESID 44 (S): CA 60.980 60.980 61.952 -0.972 RESID 44 (S): CB 62.410 62.410 62.766 -0.356 RESID 44 (S): H 8.210 8.210 7.807 0.403 RESID 45 (L): N 123.425 123.425 121.681 1.744 RESID 45 (L): HA 4.194 4.194 4.323 -0.129 RESID 45 (L): CA 57.606 57.606 57.790 -0.184 RESID 45 (L): CB 41.170 41.170 41.998 -0.828 RESID 45 (L): H 7.906 7.906 7.577 0.329 RESID 46 (W): N 118.572 118.572 120.194 -1.622 RESID 46 (W): HA 4.655 4.655 4.338 0.317 RESID 46 (W): C 177.838 177.838 179.219 -1.381 RESID 46 (W): CA 58.907 58.907 61.274 -2.367 RESID 46 (W): CB 29.219 29.219 29.453 -0.234 RESID 46 (W): H 8.043 8.043 8.454 -0.411 RESID 47 (N): N 116.564 116.564 118.721 -2.157 RESID 47 (N): HA 4.626 4.626 4.633 -0.007 RESID 47 (N): C 176.904 176.904 177.493 -0.589 RESID 47 (N): CA 55.045 55.045 55.726 -0.681 RESID 47 (N): CB 38.563 38.563 38.846 -0.283 RESID 47 (N): H 8.174 8.174 8.932 -0.758 RESID 48 (W): N 121.421 121.421 119.872 1.549 RESID 48 (W): HA 4.367 4.367 4.669 -0.302 RESID 48 (W): CA 59.517 59.517 57.620 1.897 RESID 48 (W): CB 28.893 28.893 29.565 -0.672 RESID 48 (W): H 8.145 8.145 8.049 0.096 RESID 49 (F): N 118.299 118.299 121.175 -2.876 RESID 49 (F): HA 4.252 4.252 3.754 0.498 RESID 49 (F): C 175.565 175.565 174.997 0.568 RESID 49 (F): CA 58.887 58.887 57.459 1.427 RESID 49 (F): CB 38.671 38.671 38.749 -0.078 RESID 49 (F): H 8.036 8.036 7.281 0.755 RESID 50 (N): N 118.836 118.836 119.250 -0.414 RESID 50 (N): HA 4.626 4.626 3.856 0.770 RESID 50 (N): C 176.439 176.439 176.217 0.222 RESID 50 (N): CA 53.215 53.215 54.541 -1.326 RESID 50 (N): CB 38.128 38.128 37.681 0.447 RESID 50 (N): H 7.795 7.795 7.475 0.320 RESID 51 (I): N 120.218 120.218 115.317 4.901 RESID 51 (I): HA 3.791 3.791 3.801 -0.010 RESID 51 (I): C 177.202 177.202 176.858 0.344 RESID 51 (I): CA 63.102 63.102 64.809 -1.707 RESID 51 (I): CB 37.367 37.367 36.994 0.373 RESID 51 (I): H 8.147 8.147 6.873 1.274 RESID 52 (T): N 115.352 115.352 112.024 3.328 RESID 52 (T): HA 4.031 4.031 3.977 0.054 RESID 52 (T): C 176.095 176.095 176.254 -0.159 RESID 52 (T): CA 65.148 65.148 65.267 -0.119 RESID 52 (T): CB 68.277 68.277 67.714 0.563 RESID 52 (T): H 8.009 8.009 7.110 0.899 RESID 53 (N): N 119.874 119.874 120.768 -0.894 RESID 53 (N): HA 4.636 4.636 4.153 0.483 RESID 53 (N): C 176.530 176.530 176.919 -0.389 RESID 53 (N): CA 54.457 54.457 55.522 -1.065 RESID 53 (N): CB 37.802 37.802 37.492 0.310 RESID 53 (N): H 7.972 7.972 6.792 1.180 RESID 54 (W): N 120.192 120.192 119.596 0.596 RESID 54 (W): HA 4.655 4.655 4.430 0.225 RESID 54 (W): CA 58.643 58.643 59.191 -0.548 RESID 54 (W): CB 29.165 29.165 29.128 0.037 RESID 54 (W): H 7.897 7.897 7.277 0.620 RESID 55 (L): N 118.354 118.354 121.372 -3.018 RESID 55 (L): HA 4.088 4.088 3.954 0.134 RESID 55 (L): C 177.975 177.975 178.684 -0.709 RESID 55 (L): CA 56.470 56.470 58.321 -1.851 RESID 55 (L): CB 40.898 40.898 41.520 -0.622 RESID 55 (L): H 7.931 7.931 7.960 -0.029 RESID 56 (W): N 118.335 118.335 117.632 0.703 RESID 56 (W): HA 4.367 4.367 4.314 0.053 RESID 56 (W): C 176.863 176.863 178.371 -1.508 RESID 56 (W): CA 59.070 59.070 61.040 -1.970 RESID 56 (W): CB 28.839 28.839 28.648 0.192 RESID 56 (W): H 7.665 7.665 7.890 -0.225 RESID 57 (Y): N 116.808 116.808 119.401 -2.593 RESID 57 (Y): HA 4.172 4.172 4.359 -0.187 RESID 57 (Y): C 176.085 176.085 177.139 -1.054 RESID 57 (Y): CA 59.865 59.865 60.932 -1.067 RESID 57 (Y): CB 38.563 38.563 39.006 -0.443 RESID 57 (Y): H 7.578 7.578 7.449 0.129 RESID 58 (I): N 115.526 115.526 112.997 2.529 RESID 58 (I): HA 4.265 4.265 4.326 -0.061 RESID 58 (I): C 174.782 174.782 176.203 -1.421 RESID 58 (I): CA 60.940 60.940 61.388 -0.448 RESID 58 (I): CB 38.182 38.182 38.431 -0.249 RESID 58 (I): H 7.586 7.586 8.465 -0.879 N HA C CA CB H RESID 3 (I): -3.775 ----- ----- -0.264 1.505 0.068 RESID 5 (E): 1.753 -0.022 1.512 -0.601 0.321 -0.340 RESID 6 (A): 9.095 1.070 ----- -1.406 -2.861 0.346 RESID 8 (R): 7.384 -0.570 -0.015 -0.768 -1.700 0.541 RESID 9 (D): -0.683 ----- 0.776 -1.210 0.272 -0.059 RESID 10 (G): 4.171 ----- 0.035 0.233 ----- 1.206 RESID 11 (Q): -2.238 ----- 0.163 -1.334 -0.088 0.326 RESID 12 (A): -1.486 0.752 2.796 -0.258 -0.381 -0.233 RESID 13 (Y): 2.546 ----- 0.754 2.733 2.050 1.396 RESID 14 (V): -8.992 ----- -1.148 0.023 -2.581 1.160 RESID 15 (R): 2.108 ----- -0.629 -1.959 2.941 -0.054 RESID 16 (K): 2.789 ----- 0.571 -0.093 1.033 0.644 RESID 17 (D): 4.355 ----- -0.595 1.689 0.038 1.873 RESID 18 (G): -0.214 ----- -0.267 -0.173 ----- 1.088 RESID 19 (E): -0.869 0.455 1.674 0.217 1.031 -0.374 RESID 20 (W): 0.232 -0.774 -0.093 0.643 0.356 1.827 RESID 21 (V): -1.840 0.562 -0.154 -1.331 0.133 1.697 RESID 22 (L): -1.896 -0.055 0.614 -0.263 -0.575 -0.175 RESID 23 (L): -2.146 ----- 0.146 -0.941 -1.046 0.137 RESID 24 (S): 0.451 0.484 0.531 -0.528 -0.933 0.377 RESID 25 (T): 0.049 -0.153 ----- -1.174 -0.310 -0.697 RESID 26 (F): -1.634 -0.342 -0.338 -1.504 -0.146 -0.357 RESID 27 (L): -0.628 0.192 0.039 -0.688 -1.034 -0.639 RESID 28 (G): 1.526 ----- 0.148 0.804 ----- 0.614 RESID 29 (S): -0.077 0.336 1.307 -0.720 -0.320 0.277 RESID 30 (S): 2.233 0.432 1.411 -0.880 0.883 -0.265 RESID 31 (G): 5.259 ----- 0.460 0.419 ----- 0.298 RESID 32 (N): 2.259 0.068 0.223 0.146 -0.947 0.140 RESID 33 (E): 0.623 0.144 ----- -1.277 -0.138 -0.035 RESID 34 (Q): 2.299 0.168 ----- -2.829 0.767 -0.205 RESID 35 (E): 3.274 -0.116 -2.079 -1.731 0.255 0.496 RESID 36 (L): 3.317 0.150 ----- -1.600 -0.783 0.973 RESID 38 (E): 0.755 0.560 -0.938 -3.587 -0.579 0.281 RESID 39 (L): 3.055 0.167 ----- -1.893 -0.660 0.406 RESID 40 (D): 2.524 0.220 ----- -2.134 ----- -0.105 RESID 41 (K): 0.330 0.105 ----- -0.515 ----- 0.415 RESID 42 (W): 0.657 0.290 -0.923 -1.191 -0.308 -0.021 RESID 43 (A): 1.868 0.040 -7.000 -0.455 0.054 -0.419 RESID 44 (S): -1.504 0.078 -0.178 -0.972 -0.356 0.403 RESID 45 (L): 1.744 -0.129 ----- -0.184 -0.828 0.329 RESID 46 (W): -1.622 0.317 -1.381 -2.367 -0.234 -0.411 RESID 47 (N): -2.157 -0.007 -0.589 -0.681 -0.283 -0.758 RESID 48 (W): 1.549 -0.302 ----- 1.897 -0.672 0.096 RESID 49 (F): -2.876 0.498 0.568 1.427 -0.078 0.755 RESID 50 (N): -0.414 0.770 0.222 -1.326 0.447 0.320 RESID 51 (I): 4.901 -0.010 0.344 -1.707 0.373 1.274 RESID 52 (T): 3.328 0.054 -0.159 -0.119 0.563 0.899 RESID 53 (N): -0.894 0.483 -0.389 -1.065 0.310 1.180 RESID 54 (W): 0.596 0.225 ----- -0.548 0.037 0.620 RESID 55 (L): -3.018 0.134 -0.709 -1.851 -0.622 -0.029 RESID 56 (W): 0.703 0.053 -1.508 -1.970 0.192 -0.225 RESID 57 (Y): -2.593 -0.187 -1.054 -1.067 -0.443 0.129 RESID 58 (I): 2.529 -0.061 -1.421 -0.448 -0.249 -0.879 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 54 Average Difference: -0.714 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 44 Average Difference: -0.165 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.425 ppm Count: 42 Average Difference: 0.169 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 54 Average Difference: 0.708 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 48 Average Difference: 0.164 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 54 Average Difference: -0.300 +/- 0.651 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 118.551 1.919 RESID 2 (Y): C 176.535 176.535 174.734 1.801 RESID 2 (Y): CA 55.995 55.995 57.562 -1.567 RESID 2 (Y): CB 37.313 37.313 40.090 -2.777 RESID 2 (Y): H 7.951 7.951 8.069 -0.118 RESID 3 (I): N 118.307 118.307 121.070 -2.763 RESID 3 (I): CA 58.968 58.968 58.862 0.106 RESID 3 (I): CB 38.074 38.074 37.788 0.286 RESID 3 (I): H 8.381 8.381 7.877 0.504 RESID 5 (E): N 118.785 118.785 116.209 2.576 RESID 5 (E): HA 4.255 4.255 4.037 0.218 RESID 5 (E): C 176.267 176.267 174.860 1.407 RESID 5 (E): CA 55.959 55.959 56.818 -0.859 RESID 5 (E): CB 30.034 30.034 30.181 -0.147 RESID 5 (E): H 7.710 7.710 8.553 -0.843 RESID 6 (A): N 131.546 131.546 125.586 5.960 RESID 6 (A): HA 3.575 3.575 3.586 -0.011 RESID 6 (A): CA 50.959 50.959 50.781 0.178 RESID 6 (A): CB 14.389 14.389 18.825 -4.436 RESID 6 (A): H 8.338 8.338 8.396 -0.058 RESID 8 (R): N 126.915 126.915 121.901 5.014 RESID 8 (R): HA 4.070 4.070 4.508 -0.438 RESID 8 (R): C 175.110 175.110 175.272 -0.162 RESID 8 (R): CA 54.699 54.699 56.053 -1.354 RESID 8 (R): CB 28.078 28.078 31.582 -3.504 RESID 8 (R): H 8.725 8.725 8.416 0.309 RESID 9 (D): N 123.653 123.653 125.185 -1.532 RESID 9 (D): C 178.015 178.015 177.016 0.999 RESID 9 (D): CA 52.747 52.747 54.239 -1.492 RESID 9 (D): CB 40.844 40.844 41.536 -0.692 RESID 9 (D): H 8.432 8.432 8.695 -0.263 RESID 10 (G): N 111.908 111.908 107.668 4.240 RESID 10 (G): C 174.822 174.822 174.970 -0.148 RESID 10 (G): CA 45.244 45.244 45.183 0.061 RESID 10 (G): H 9.727 9.727 8.591 1.136 RESID 11 (Q): N 118.395 118.395 120.666 -2.271 RESID 11 (Q): C 174.711 174.711 174.651 0.060 RESID 11 (Q): CA 53.398 53.398 54.349 -0.951 RESID 11 (Q): CB 30.306 30.306 30.040 0.266 RESID 11 (Q): H 8.416 8.416 7.907 0.509 RESID 12 (A): N 121.020 121.020 121.727 -0.707 RESID 12 (A): HA 4.943 4.943 4.181 0.762 RESID 12 (A): C 177.990 177.990 175.137 2.853 RESID 12 (A): CA 50.511 50.511 50.798 -0.287 RESID 12 (A): CB 20.147 20.147 20.679 -0.532 RESID 12 (A): H 7.933 7.933 8.000 -0.067 RESID 13 (Y): N 121.755 121.755 119.186 2.569 RESID 13 (Y): C 175.519 175.519 174.628 0.891 RESID 13 (Y): CA 59.090 59.090 56.347 2.743 RESID 13 (Y): CB 43.180 43.180 41.167 2.013 RESID 13 (Y): H 9.575 9.575 8.204 1.371 RESID 14 (V): N 112.251 112.251 120.230 -7.979 RESID 14 (V): C 174.074 174.074 174.646 -0.572 RESID 14 (V): CA 59.090 59.090 59.340 -0.249 RESID 14 (V): CB 32.750 32.750 35.013 -2.263 RESID 14 (V): H 9.659 9.659 8.852 0.807 RESID 15 (R): N 124.657 124.657 123.083 1.574 RESID 15 (R): C 174.948 174.948 174.947 0.001 RESID 15 (R): CA 53.520 53.520 55.926 -2.406 RESID 15 (R): CB 32.533 32.533 30.247 2.286 RESID 15 (R): H 8.503 8.503 8.588 -0.085 RESID 16 (K): N 128.240 128.240 127.673 0.567 RESID 16 (K): C 175.974 175.974 175.440 0.534 RESID 16 (K): CA 55.776 55.776 55.650 0.126 RESID 16 (K): CB 36.553 36.553 34.943 1.610 RESID 16 (K): H 9.052 9.052 8.734 0.318 RESID 17 (D): N 130.562 130.562 127.543 3.019 RESID 17 (D): C 175.822 175.822 176.439 -0.617 RESID 17 (D): CA 56.447 56.447 54.774 1.673 RESID 17 (D): CB 40.192 40.192 39.969 0.223 RESID 17 (D): H 10.886 10.886 9.026 1.860 RESID 18 (G): N 104.754 104.754 105.128 -0.374 RESID 18 (G): C 173.104 173.104 173.229 -0.125 RESID 18 (G): CA 45.244 45.244 45.383 -0.139 RESID 18 (G): H 9.353 9.353 8.252 1.101 RESID 19 (E): N 117.501 117.501 117.824 -0.323 RESID 19 (E): HA 4.648 4.648 4.294 0.354 RESID 19 (E): C 176.166 176.166 174.259 1.907 RESID 19 (E): CA 53.865 53.865 54.407 -0.542 RESID 19 (E): CB 33.130 33.130 33.262 -0.132 RESID 19 (E): H 7.813 7.813 7.747 0.066 RESID 20 (W): N 122.768 122.768 123.633 -0.865 RESID 20 (W): HA 4.667 4.667 5.534 -0.867 RESID 20 (W): C 176.302 176.302 176.506 -0.204 RESID 20 (W): CA 55.878 55.878 56.186 -0.308 RESID 20 (W): CB 29.545 29.545 30.139 -0.594 RESID 20 (W): H 9.094 9.094 8.412 0.682 RESID 21 (V): N 123.071 123.071 124.982 -1.911 RESID 21 (V): HA 4.985 4.985 4.503 0.482 RESID 21 (V): C 175.640 175.640 175.594 0.046 RESID 21 (V): CA 59.537 59.537 60.954 -1.417 RESID 21 (V): CB 34.651 34.651 35.045 -0.394 RESID 21 (V): H 9.868 9.868 8.424 1.444 RESID 22 (L): N 127.193 127.193 128.916 -1.723 RESID 22 (L): HA 4.422 4.422 4.502 -0.080 RESID 22 (L): C 179.268 179.268 179.057 0.211 RESID 22 (L): CA 55.634 55.634 55.634 0.000 RESID 22 (L): CB 41.279 41.279 41.157 0.122 RESID 22 (L): H 8.812 8.812 9.088 -0.276 RESID 23 (L): N 126.386 126.386 125.784 0.602 RESID 23 (L): C 178.844 178.844 178.817 0.027 RESID 23 (L): CA 57.403 57.403 58.490 -1.087 RESID 23 (L): CB 41.061 41.061 41.309 -0.248 RESID 23 (L): H 8.562 8.562 8.324 0.238 RESID 24 (S): N 113.100 113.100 115.026 -1.926 RESID 24 (S): HA 4.621 4.621 4.109 0.512 RESID 24 (S): C 176.676 176.676 176.034 0.642 RESID 24 (S): CA 60.960 60.960 61.444 -0.484 RESID 24 (S): CB 61.650 61.650 62.444 -0.794 RESID 24 (S): H 9.098 9.098 8.604 0.494 RESID 25 (T): N 116.715 116.715 115.537 1.178 RESID 25 (T): HA 3.915 3.915 4.136 -0.221 RESID 25 (T): CA 64.599 64.599 64.880 -0.281 RESID 25 (T): CB 68.657 68.657 68.359 0.298 RESID 25 (T): H 7.238 7.238 8.122 -0.884 RESID 26 (F): N 118.488 118.488 119.944 -1.456 RESID 26 (F): HA 4.110 4.110 4.496 -0.386 RESID 26 (F): C 176.181 176.181 176.915 -0.734 RESID 26 (F): CA 58.627 58.627 60.191 -1.564 RESID 26 (F): CB 39.793 39.793 39.630 0.163 RESID 26 (F): H 7.945 7.945 8.557 -0.612 RESID 27 (L): N 118.525 118.525 119.868 -1.343 RESID 27 (L): HA 4.523 4.523 4.316 0.207 RESID 27 (L): C 177.752 177.752 177.805 -0.053 RESID 27 (L): CA 54.679 54.679 55.713 -1.034 RESID 27 (L): CB 41.333 41.333 42.464 -1.131 RESID 27 (L): H 7.290 7.290 7.688 -0.398 RESID 28 (G): N 108.823 108.823 106.669 2.154 RESID 28 (G): C 174.630 174.630 174.061 0.569 RESID 28 (G): CA 45.374 45.374 44.854 0.520 RESID 28 (G): H 8.242 8.242 7.711 0.531 RESID 29 (S): N 116.210 116.210 115.353 0.857 RESID 29 (S): HA 4.626 4.626 4.600 0.026 RESID 29 (S): C 175.312 175.312 174.679 0.633 RESID 29 (S): CA 57.992 57.992 58.126 -0.133 RESID 29 (S): CB 63.605 63.605 64.090 -0.485 RESID 29 (S): H 8.310 8.310 7.576 0.734 RESID 30 (S): N 118.892 118.892 114.879 4.013 RESID 30 (S): HA 4.597 4.597 4.277 0.320 RESID 30 (S): C 175.479 175.479 173.961 1.518 RESID 30 (S): CA 58.582 58.582 59.700 -1.118 RESID 30 (S): CB 63.605 63.605 61.365 2.240 RESID 30 (S): H 8.593 8.593 8.777 -0.184 RESID 31 (G): N 111.354 111.354 107.665 3.689 RESID 31 (G): C 174.428 174.428 173.463 0.965 RESID 31 (G): CA 45.456 45.456 45.721 -0.265 RESID 31 (G): H 8.584 8.584 8.171 0.413 RESID 32 (N): N 119.486 119.486 117.607 1.879 RESID 32 (N): HA 4.817 4.817 4.767 0.050 RESID 32 (N): C 175.928 175.928 176.009 -0.081 RESID 32 (N): CA 53.215 53.215 53.262 -0.047 RESID 32 (N): CB 38.780 38.780 39.229 -0.449 RESID 32 (N): H 8.393 8.393 8.192 0.201 RESID 33 (E): N 122.031 122.031 120.646 1.385 RESID 33 (E): HA 4.271 4.271 3.988 0.283 RESID 33 (E): CA 57.426 57.426 59.134 -1.708 RESID 33 (E): CB 29.328 29.328 29.215 0.113 RESID 33 (E): H 8.711 8.711 8.613 0.098 RESID 34 (Q): N 120.866 120.866 117.819 3.047 RESID 34 (Q): HA 4.271 4.271 4.042 0.229 RESID 34 (Q): CA 56.226 56.226 59.073 -2.847 RESID 34 (Q): CB 28.839 28.839 27.932 0.907 RESID 34 (Q): H 8.438 8.438 8.304 0.134 RESID 35 (E): N 122.323 122.323 119.482 2.841 RESID 35 (E): HA 4.319 4.319 4.119 0.200 RESID 35 (E): C 177.176 177.176 179.121 -1.945 RESID 35 (E): CA 56.996 56.996 58.818 -1.822 RESID 35 (E): CB 29.545 29.545 29.343 0.202 RESID 35 (E): H 8.424 8.424 7.796 0.628 RESID 36 (L): N 122.904 122.904 117.520 5.384 RESID 36 (L): HA 4.319 4.319 4.090 0.229 RESID 36 (L): CA 55.898 55.898 56.809 -0.911 RESID 36 (L): CB 41.496 41.496 41.878 -0.382 RESID 36 (L): H 8.342 8.342 7.333 1.009 RESID 38 (E): N 121.931 121.931 120.992 0.939 RESID 38 (E): HA 4.396 4.396 4.079 0.317 RESID 38 (E): C 177.318 177.318 178.210 -0.892 RESID 38 (E): CA 56.366 56.366 59.642 -3.276 RESID 38 (E): CB 29.328 29.328 30.003 -0.675 RESID 38 (E): H 8.342 8.342 8.158 0.184 RESID 39 (L): N 123.317 123.317 119.552 3.765 RESID 39 (L): HA 4.348 4.348 2.445 1.903 RESID 39 (L): CA 56.833 56.833 58.080 -1.247 RESID 39 (L): CB 41.387 41.387 41.455 -0.067 RESID 39 (L): H 8.342 8.342 6.929 1.413 RESID 40 (D): N 119.726 119.726 116.132 3.594 RESID 40 (D): HA 4.571 4.571 4.234 0.337 RESID 40 (D): CA 55.589 55.589 57.371 -1.782 RESID 40 (D): H 8.530 8.530 8.453 0.077 RESID 41 (K): N 121.200 121.200 119.425 1.775 RESID 41 (K): HA 4.164 4.164 4.315 -0.151 RESID 41 (K): CA 58.220 58.220 58.356 -0.136 RESID 41 (K): H 8.145 8.145 7.717 0.428 RESID 42 (W): N 120.615 120.615 120.599 0.016 RESID 42 (W): HA 4.597 4.597 4.484 0.113 RESID 42 (W): C 177.641 177.641 178.443 -0.802 RESID 42 (W): CA 58.561 58.561 58.600 -0.039 RESID 42 (W): CB 28.839 28.839 28.173 0.666 RESID 42 (W): H 8.025 8.025 8.431 -0.406 RESID 43 (A): N 122.056 122.056 120.973 1.083 RESID 43 (A): HA 4.140 4.140 4.087 0.053 RESID 43 (A): C 172.776 172.776 179.831 -7.055 RESID 43 (A): CA 54.864 54.864 55.345 -0.481 RESID 43 (A): CB 17.974 17.974 17.816 0.158 RESID 43 (A): H 8.199 8.199 8.001 0.198 RESID 44 (S): N 113.378 113.378 115.657 -2.279 RESID 44 (S): HA 4.376 4.376 4.231 0.145 RESID 44 (S): C 176.767 176.767 176.818 -0.051 RESID 44 (S): CA 60.980 60.980 62.132 -1.152 RESID 44 (S): CB 62.410 62.410 62.865 -0.455 RESID 44 (S): H 8.210 8.210 8.181 0.029 RESID 45 (L): N 123.425 123.425 122.895 0.530 RESID 45 (L): HA 4.194 4.194 4.256 -0.062 RESID 45 (L): CA 57.606 57.606 57.965 -0.359 RESID 45 (L): CB 41.170 41.170 41.729 -0.559 RESID 45 (L): H 7.906 7.906 7.609 0.297 RESID 46 (W): N 118.572 118.572 118.306 0.266 RESID 46 (W): HA 4.655 4.655 4.450 0.205 RESID 46 (W): C 177.838 177.838 178.685 -0.847 RESID 46 (W): CA 58.907 58.907 61.005 -2.098 RESID 46 (W): CB 29.219 29.219 29.452 -0.233 RESID 46 (W): H 8.043 8.043 8.400 -0.357 RESID 47 (N): N 116.564 116.564 117.991 -1.427 RESID 47 (N): HA 4.626 4.626 4.746 -0.120 RESID 47 (N): C 176.904 176.904 177.775 -0.871 RESID 47 (N): CA 55.045 55.045 56.042 -0.997 RESID 47 (N): CB 38.563 38.563 38.884 -0.321 RESID 47 (N): H 8.174 8.174 8.706 -0.532 RESID 48 (W): N 121.421 121.421 120.464 0.957 RESID 48 (W): HA 4.367 4.367 4.726 -0.359 RESID 48 (W): CA 59.517 59.517 58.078 1.439 RESID 48 (W): CB 28.893 28.893 29.248 -0.355 RESID 48 (W): H 8.145 8.145 8.241 -0.096 RESID 49 (F): N 118.299 118.299 122.636 -4.337 RESID 49 (F): HA 4.252 4.252 3.773 0.479 RESID 49 (F): C 175.565 175.565 174.541 1.024 RESID 49 (F): CA 58.887 58.887 57.315 1.572 RESID 49 (F): CB 38.671 38.671 38.752 -0.081 RESID 49 (F): H 8.036 8.036 7.866 0.170 RESID 50 (N): N 118.836 118.836 119.307 -0.471 RESID 50 (N): HA 4.626 4.626 4.114 0.512 RESID 50 (N): C 176.439 176.439 176.838 -0.399 RESID 50 (N): CA 53.215 53.215 55.003 -1.788 RESID 50 (N): CB 38.128 38.128 37.357 0.771 RESID 50 (N): H 7.795 7.795 7.734 0.061 RESID 51 (I): N 120.218 120.218 115.603 4.615 RESID 51 (I): HA 3.791 3.791 3.821 -0.030 RESID 51 (I): C 177.202 177.202 177.010 0.192 RESID 51 (I): CA 63.102 63.102 64.632 -1.530 RESID 51 (I): CB 37.367 37.367 36.955 0.412 RESID 51 (I): H 8.147 8.147 7.003 1.144 RESID 52 (T): N 115.352 115.352 112.499 2.853 RESID 52 (T): HA 4.031 4.031 3.667 0.364 RESID 52 (T): C 176.095 176.095 176.403 -0.308 RESID 52 (T): CA 65.148 65.148 64.998 0.150 RESID 52 (T): CB 68.277 68.277 67.893 0.384 RESID 52 (T): H 8.009 8.009 7.122 0.887 RESID 53 (N): N 119.874 119.874 121.495 -1.621 RESID 53 (N): HA 4.636 4.636 4.377 0.259 RESID 53 (N): C 176.530 176.530 177.043 -0.513 RESID 53 (N): CA 54.457 54.457 55.711 -1.254 RESID 53 (N): CB 37.802 37.802 37.762 0.040 RESID 53 (N): H 7.972 7.972 7.081 0.891 RESID 54 (W): N 120.192 120.192 119.786 0.406 RESID 54 (W): HA 4.655 4.655 4.522 0.133 RESID 54 (W): CA 58.643 58.643 58.615 0.028 RESID 54 (W): CB 29.165 29.165 29.268 -0.103 RESID 54 (W): H 7.897 7.897 7.382 0.515 RESID 55 (L): N 118.354 118.354 122.001 -3.647 RESID 55 (L): HA 4.088 4.088 3.679 0.409 RESID 55 (L): C 177.975 177.975 178.253 -0.278 RESID 55 (L): CA 56.470 56.470 58.455 -1.985 RESID 55 (L): CB 40.898 40.898 41.455 -0.556 RESID 55 (L): H 7.931 7.931 7.776 0.155 RESID 56 (W): N 118.335 118.335 116.449 1.886 RESID 56 (W): HA 4.367 4.367 4.307 0.060 RESID 56 (W): C 176.863 176.863 178.372 -1.509 RESID 56 (W): CA 59.070 59.070 59.571 -0.501 RESID 56 (W): CB 28.839 28.839 29.128 -0.288 RESID 56 (W): H 7.665 7.665 7.249 0.416 RESID 57 (Y): N 116.808 116.808 118.360 -1.552 RESID 57 (Y): HA 4.172 4.172 4.397 -0.225 RESID 57 (Y): C 176.085 176.085 176.801 -0.716 RESID 57 (Y): CA 59.865 59.865 60.455 -0.590 RESID 57 (Y): CB 38.563 38.563 39.035 -0.472 RESID 57 (Y): H 7.578 7.578 7.419 0.159 RESID 58 (I): N 115.526 115.526 117.449 -1.923 RESID 58 (I): HA 4.265 4.265 4.158 0.107 RESID 58 (I): C 174.782 174.782 175.457 -0.675 RESID 58 (I): CA 60.940 60.940 61.624 -0.684 RESID 58 (I): CB 38.182 38.182 38.760 -0.578 RESID 58 (I): H 7.586 7.586 8.267 -0.681 N HA C CA CB H RESID 3 (I): -2.763 ----- ----- 0.106 0.286 0.504 RESID 5 (E): 2.576 0.218 1.407 -0.859 -0.147 -0.843 RESID 6 (A): 5.960 -0.011 ----- 0.178 -4.436 -0.058 RESID 8 (R): 5.014 -0.438 -0.162 -1.354 -3.504 0.309 RESID 9 (D): -1.532 ----- 0.999 -1.492 -0.692 -0.263 RESID 10 (G): 4.240 ----- -0.148 0.061 ----- 1.136 RESID 11 (Q): -2.271 ----- 0.060 -0.951 0.266 0.509 RESID 12 (A): -0.707 0.762 2.853 -0.287 -0.532 -0.067 RESID 13 (Y): 2.569 ----- 0.891 2.743 2.013 1.371 RESID 14 (V): -7.979 ----- -0.572 -0.249 -2.263 0.807 RESID 15 (R): 1.574 ----- 0.001 -2.406 2.286 -0.085 RESID 16 (K): 0.567 ----- 0.534 0.126 1.610 0.318 RESID 17 (D): 3.019 ----- -0.617 1.673 0.223 1.860 RESID 18 (G): -0.374 ----- -0.125 -0.139 ----- 1.101 RESID 19 (E): -0.323 0.354 1.907 -0.542 -0.132 0.066 RESID 20 (W): -0.865 -0.867 -0.204 -0.308 -0.594 0.682 RESID 21 (V): -1.911 0.482 0.046 -1.417 -0.394 1.444 RESID 22 (L): -1.723 -0.080 0.211 0.000 0.122 -0.276 RESID 23 (L): 0.602 ----- 0.027 -1.087 -0.248 0.238 RESID 24 (S): -1.926 0.512 0.642 -0.484 -0.794 0.494 RESID 25 (T): 1.178 -0.221 ----- -0.281 0.298 -0.884 RESID 26 (F): -1.456 -0.386 -0.734 -1.564 0.163 -0.612 RESID 27 (L): -1.343 0.207 -0.053 -1.034 -1.131 -0.398 RESID 28 (G): 2.154 ----- 0.569 0.520 ----- 0.531 RESID 29 (S): 0.857 0.026 0.633 -0.133 -0.485 0.734 RESID 30 (S): 4.013 0.320 1.518 -1.118 2.240 -0.184 RESID 31 (G): 3.689 ----- 0.965 -0.265 ----- 0.413 RESID 32 (N): 1.879 0.050 -0.081 -0.047 -0.449 0.201 RESID 33 (E): 1.385 0.283 ----- -1.708 0.113 0.098 RESID 34 (Q): 3.047 0.229 ----- -2.847 0.907 0.134 RESID 35 (E): 2.841 0.200 -1.945 -1.822 0.202 0.628 RESID 36 (L): 5.384 0.229 ----- -0.911 -0.382 1.009 RESID 38 (E): 0.939 0.317 -0.892 -3.276 -0.675 0.184 RESID 39 (L): 3.765 1.903 ----- -1.247 -0.067 1.413 RESID 40 (D): 3.594 0.337 ----- -1.782 ----- 0.077 RESID 41 (K): 1.775 -0.151 ----- -0.136 ----- 0.428 RESID 42 (W): 0.016 0.113 -0.802 -0.039 0.666 -0.406 RESID 43 (A): 1.083 0.053 -7.055 -0.481 0.158 0.198 RESID 44 (S): -2.279 0.145 -0.051 -1.152 -0.455 0.029 RESID 45 (L): 0.530 -0.062 ----- -0.359 -0.559 0.297 RESID 46 (W): 0.266 0.205 -0.847 -2.098 -0.233 -0.357 RESID 47 (N): -1.427 -0.120 -0.871 -0.997 -0.321 -0.532 RESID 48 (W): 0.957 -0.359 ----- 1.439 -0.355 -0.096 RESID 49 (F): -4.337 0.479 1.024 1.572 -0.081 0.170 RESID 50 (N): -0.471 0.512 -0.399 -1.788 0.771 0.061 RESID 51 (I): 4.615 -0.030 0.192 -1.530 0.412 1.144 RESID 52 (T): 2.853 0.364 -0.308 0.150 0.384 0.887 RESID 53 (N): -1.621 0.259 -0.513 -1.254 0.040 0.891 RESID 54 (W): 0.406 0.133 ----- 0.028 -0.103 0.515 RESID 55 (L): -3.647 0.409 -0.278 -1.985 -0.556 0.155 RESID 56 (W): 1.886 0.060 -1.509 -0.501 -0.288 0.416 RESID 57 (Y): -1.552 -0.225 -0.716 -0.590 -0.472 0.159 RESID 58 (I): -1.923 0.107 -0.675 -0.684 -0.578 -0.681 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 54 Average Difference: -0.643 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 44 Average Difference: -0.166 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.433 ppm Count: 42 Average Difference: 0.078 +/- 1.448 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 54 Average Difference: 0.670 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 48 Average Difference: 0.220 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 54 Average Difference: -0.292 +/- 0.598 ppm