For BMRB entry 18227: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.551 -0.229 RESID 2 (E): HA 4.678 4.678 4.389 0.289 RESID 2 (E): C 175.160 175.160 174.959 0.201 RESID 2 (E): CA 56.093 56.093 56.414 -0.321 RESID 2 (E): CB 29.175 29.175 30.106 -0.931 RESID 2 (E): H 8.641 8.641 8.201 0.440 RESID 3 (E): N 121.391 121.391 121.496 -0.105 RESID 3 (E): HA 4.630 4.630 4.065 0.565 RESID 3 (E): C 176.097 176.097 176.239 -0.142 RESID 3 (E): CA 56.087 56.087 56.487 -0.400 RESID 3 (E): CB 29.184 29.184 29.987 -0.803 RESID 3 (E): H 8.448 8.448 8.324 0.124 RESID 4 (G): N 109.002 109.002 107.400 1.602 RESID 4 (G): C 174.407 174.407 175.274 -0.867 RESID 4 (G): CA 45.445 45.445 44.305 1.140 RESID 4 (G): H 8.333 8.333 8.315 0.018 RESID 5 (G): N 107.419 107.419 111.523 -4.104 RESID 5 (G): C 173.914 173.914 173.624 0.290 RESID 5 (G): CA 45.490 45.490 45.568 -0.078 RESID 5 (G): H 8.120 8.120 8.646 -0.526 RESID 6 (D): N 117.918 117.918 121.115 -3.197 RESID 6 (D): HA 4.906 4.906 4.660 0.246 RESID 6 (D): C 175.114 175.114 174.961 0.153 RESID 6 (D): CA 53.119 53.119 54.641 -1.522 RESID 6 (D): CB 37.959 37.959 41.499 -3.540 RESID 6 (D): H 8.204 8.204 8.233 -0.029 RESID 7 (F): N 119.801 119.801 120.744 -0.943 RESID 7 (F): HA 4.710 4.710 4.753 -0.043 RESID 7 (F): C 175.789 175.789 175.875 -0.086 RESID 7 (F): CA 58.676 58.676 56.961 1.715 RESID 7 (F): CB 39.169 39.169 40.087 -0.917 RESID 7 (F): H 8.072 8.072 8.371 -0.299 RESID 8 (D): N 117.963 117.963 125.491 -7.528 RESID 8 (D): HA 4.777 4.777 4.513 0.264 RESID 8 (D): C 174.919 174.919 176.466 -1.547 RESID 8 (D): CA 53.580 53.580 54.706 -1.125 RESID 8 (D): CB 37.723 37.723 41.512 -3.789 RESID 8 (D): H 8.184 8.184 9.025 -0.841 RESID 9 (N): N 117.736 117.736 116.837 0.899 RESID 9 (N): HA 4.790 4.790 4.301 0.489 RESID 9 (N): C 174.974 174.974 174.500 0.474 RESID 9 (N): CA 53.736 53.736 53.995 -0.259 RESID 9 (N): CB 38.570 38.570 37.684 0.886 RESID 9 (N): H 8.080 8.080 8.000 0.080 RESID 10 (Y): N 119.580 119.580 117.648 1.932 RESID 10 (Y): HA 4.626 4.626 4.150 0.476 RESID 10 (Y): C 175.935 175.935 174.632 1.303 RESID 10 (Y): CA 58.779 58.779 58.815 -0.036 RESID 10 (Y): CB 38.514 38.514 37.706 0.808 RESID 10 (Y): H 7.869 7.869 8.511 -0.642 RESID 11 (Y): N 120.254 120.254 123.047 -2.793 RESID 11 (Y): HA 4.619 4.619 3.886 0.733 RESID 11 (Y): C 176.666 176.666 175.097 1.569 RESID 11 (Y): CA 58.856 58.856 58.325 0.531 RESID 11 (Y): CB 38.488 38.488 37.032 1.456 RESID 11 (Y): H 7.906 7.906 8.805 -0.899 RESID 12 (G): N 108.226 108.226 104.585 3.641 RESID 12 (G): C 174.314 174.314 173.697 0.617 RESID 12 (G): CA 45.780 45.780 45.004 0.776 RESID 12 (G): H 7.817 7.817 7.775 0.042 RESID 13 (A): N 122.970 122.970 121.943 1.027 RESID 13 (A): HA 4.470 4.470 4.500 -0.030 RESID 13 (A): C 178.137 178.137 177.923 0.214 RESID 13 (A): CA 53.450 53.450 53.803 -0.353 RESID 13 (A): CB 18.683 18.683 19.552 -0.869 RESID 13 (A): H 7.913 7.913 7.925 -0.012 RESID 14 (D): N 116.374 116.374 117.669 -1.295 RESID 14 (D): HA 4.875 4.875 4.596 0.279 RESID 14 (D): C 175.450 175.450 176.960 -1.510 RESID 14 (D): CA 53.640 53.640 54.905 -1.265 RESID 14 (D): CB 37.862 37.862 41.349 -3.487 RESID 14 (D): H 8.348 8.348 8.335 0.013 RESID 15 (N): N 118.423 118.423 118.753 -0.330 RESID 15 (N): HA 4.870 4.870 4.481 0.389 RESID 15 (N): C 176.054 176.054 175.911 0.143 RESID 15 (N): CA 54.428 54.428 55.500 -1.072 RESID 15 (N): CB 38.682 38.682 38.274 0.408 RESID 15 (N): H 8.272 8.272 8.401 -0.129 RESID 16 (Q): N 120.129 120.129 112.642 7.487 RESID 16 (Q): HA 4.416 4.416 4.160 0.256 RESID 16 (Q): C 177.337 177.337 177.143 0.194 RESID 16 (Q): CA 58.256 58.256 57.747 0.509 RESID 16 (Q): CB 28.784 28.784 28.729 0.055 RESID 16 (Q): H 8.481 8.481 8.031 0.450 RESID 17 (S): N 115.051 115.051 116.946 -1.895 RESID 17 (S): HA 4.505 4.505 4.325 0.180 RESID 17 (S): C 175.596 175.596 176.127 -0.531 RESID 17 (S): CA 60.767 60.767 60.715 0.052 RESID 17 (S): CB 63.325 63.325 63.367 -0.042 RESID 17 (S): H 8.380 8.380 8.180 0.200 RESID 18 (E): N 120.901 120.901 121.093 -0.192 RESID 18 (E): HA 4.459 4.459 4.091 0.368 RESID 18 (E): C 177.867 177.867 178.047 -0.180 RESID 18 (E): CA 58.223 58.223 59.298 -1.075 RESID 18 (E): CB 28.065 28.065 28.728 -0.663 RESID 18 (E): H 8.233 8.233 8.444 -0.211 RESID 19 (C): N 118.899 118.899 115.823 3.076 RESID 19 (C): HA 4.476 4.476 4.465 0.011 RESID 19 (C): C 175.896 175.896 175.939 -0.043 RESID 19 (C): CA 61.262 61.262 61.093 0.169 RESID 19 (C): CB 27.059 27.059 28.750 -1.691 RESID 19 (C): H 8.245 8.245 7.544 0.701 RESID 20 (E): N 120.324 120.324 120.387 -0.063 RESID 20 (E): HA 4.327 4.327 4.244 0.083 RESID 20 (E): C 177.163 177.163 177.773 -0.610 RESID 20 (E): CA 58.372 58.372 57.937 0.435 RESID 20 (E): CB 28.044 28.044 29.711 -1.667 RESID 20 (E): H 8.299 8.299 7.999 0.300 RESID 21 (Y): N 118.601 118.601 121.128 -2.527 RESID 21 (Y): HA 4.605 4.605 4.333 0.272 RESID 21 (Y): C 177.166 177.166 177.230 -0.064 RESID 21 (Y): CA 60.406 60.406 62.610 -2.204 RESID 21 (Y): CB 38.478 38.478 38.525 -0.047 RESID 21 (Y): H 8.165 8.165 8.888 -0.723 RESID 22 (T): N 112.362 112.362 108.566 3.796 RESID 22 (T): HA 4.203 4.203 4.039 0.164 RESID 22 (T): C 176.226 176.226 175.057 1.169 RESID 22 (T): CA 64.825 64.825 64.621 0.204 RESID 22 (T): CB 69.471 69.471 68.379 1.091 RESID 22 (T): H 8.063 8.063 8.160 -0.097 RESID 23 (D): N 121.414 121.414 122.536 -1.122 RESID 23 (D): HA 4.743 4.743 4.666 0.077 RESID 23 (D): C 176.664 176.664 177.188 -0.524 RESID 23 (D): CA 55.159 55.159 57.129 -1.970 RESID 23 (D): CB 37.475 37.475 41.425 -3.950 RESID 23 (D): H 8.355 8.355 8.125 0.230 RESID 24 (W): N 121.858 121.858 122.514 -0.656 RESID 24 (W): HA 4.640 4.640 4.074 0.566 RESID 24 (W): C 178.311 178.311 177.625 0.686 RESID 24 (W): CA 59.644 59.644 61.011 -1.367 RESID 24 (W): CB 28.743 28.743 29.452 -0.709 RESID 24 (W): H 8.363 8.363 8.683 -0.320 RESID 25 (K): N 120.099 120.099 117.310 2.789 RESID 25 (K): HA 4.076 4.076 2.440 1.636 RESID 25 (K): C 177.946 177.946 177.669 0.277 RESID 25 (K): CA 58.134 58.134 57.841 0.293 RESID 25 (K): CB 32.270 32.270 31.561 0.709 RESID 25 (K): H 8.291 8.291 7.325 0.966 RESID 26 (S): N 113.558 113.558 113.331 0.227 RESID 26 (S): HA 4.541 4.541 4.316 0.225 RESID 26 (S): C 175.212 175.212 175.818 -0.606 RESID 26 (S): CA 59.813 59.813 60.635 -0.822 RESID 26 (S): CB 63.672 63.672 64.533 -0.861 RESID 26 (S): H 8.088 8.088 7.859 0.229 RESID 27 (S): N 116.456 116.456 115.977 0.479 RESID 27 (S): HA 4.534 4.534 4.455 0.079 RESID 27 (S): C 175.216 175.216 174.928 0.288 RESID 27 (S): CA 60.042 60.042 59.510 0.532 RESID 27 (S): CB 63.782 63.782 63.179 0.603 RESID 27 (S): H 8.025 8.025 8.452 -0.427 RESID 28 (G): N 108.769 108.769 108.446 0.323 RESID 28 (G): C 174.198 174.198 172.510 1.688 RESID 28 (G): CA 45.875 45.875 44.715 1.160 RESID 28 (G): H 8.051 8.051 7.858 0.193 RESID 29 (A): N 121.719 121.719 121.707 0.012 RESID 29 (A): HA 4.411 4.411 4.482 -0.071 RESID 29 (A): C 177.554 177.554 177.022 0.532 RESID 29 (A): CA 53.085 53.085 53.327 -0.242 RESID 29 (A): CB 18.774 18.774 19.494 -0.720 RESID 29 (A): H 7.749 7.749 7.731 0.018 RESID 30 (L): N 118.220 118.220 113.047 5.173 RESID 30 (L): HA 4.546 4.546 4.545 0.001 RESID 30 (L): C 176.978 176.978 177.559 -0.581 RESID 30 (L): CA 55.667 55.667 55.754 -0.087 RESID 30 (L): CB 42.756 42.756 42.705 0.051 RESID 30 (L): H 7.660 7.660 7.703 -0.043 RESID 31 (I): N 118.934 118.934 120.545 -1.611 RESID 31 (I): HA 4.385 4.385 4.367 0.018 RESID 31 (I): C 175.025 175.025 175.169 -0.144 RESID 31 (I): CA 62.676 62.676 62.129 0.547 RESID 31 (I): CB 37.571 37.571 34.816 2.755 RESID 31 (I): H 7.446 7.446 8.159 -0.713 RESID 32 (P): HA 4.479 4.479 4.305 0.174 RESID 32 (P): C 177.601 177.601 178.506 -0.905 RESID 32 (P): CA 65.320 65.320 65.757 -0.437 RESID 32 (P): CB 31.235 31.235 30.712 0.523 RESID 33 (A): N 118.822 118.822 121.656 -2.834 RESID 33 (A): HA 4.367 4.367 4.141 0.226 RESID 33 (A): C 179.269 179.269 179.830 -0.561 RESID 33 (A): CA 54.817 54.817 54.952 -0.135 RESID 33 (A): CB 17.892 17.892 18.324 -0.432 RESID 33 (A): H 7.293 7.293 8.202 -0.909 RESID 34 (I): N 116.953 116.953 119.260 -2.307 RESID 34 (I): HA 4.090 4.090 3.639 0.451 RESID 34 (I): C 177.061 177.061 178.268 -1.207 RESID 34 (I): CA 63.985 63.985 64.921 -0.936 RESID 34 (I): CB 38.119 38.119 37.133 0.986 RESID 34 (I): H 7.766 7.766 7.959 -0.193 RESID 35 (Y): N 118.432 118.432 118.801 -0.369 RESID 35 (Y): HA 4.368 4.368 4.012 0.356 RESID 35 (Y): C 178.052 178.052 178.673 -0.621 RESID 35 (Y): CA 61.122 61.122 62.421 -1.299 RESID 35 (Y): CB 37.936 37.936 38.242 -0.306 RESID 35 (Y): H 7.988 7.988 7.857 0.131 RESID 36 (M): N 117.042 117.042 117.576 -0.534 RESID 36 (M): HA 4.534 4.534 4.201 0.333 RESID 36 (M): C 177.734 177.734 178.813 -1.079 RESID 36 (M): CA 58.272 58.272 57.850 0.422 RESID 36 (M): CB 31.979 31.979 32.027 -0.048 RESID 36 (M): H 7.934 7.934 8.437 -0.503 RESID 37 (L): N 120.539 120.539 120.120 0.419 RESID 37 (L): HA 4.343 4.343 4.055 0.288 RESID 37 (L): C 178.746 178.746 178.610 0.136 RESID 37 (L): CA 58.712 58.712 58.092 0.620 RESID 37 (L): CB 42.038 42.038 42.060 -0.022 RESID 37 (L): H 8.013 8.013 8.192 -0.179 RESID 38 (V): N 117.729 117.729 117.341 0.388 RESID 38 (V): HA 3.777 3.777 3.862 -0.085 RESID 38 (V): C 179.009 179.009 177.158 1.851 RESID 38 (V): CA 67.199 67.199 64.931 2.268 RESID 38 (V): CB 31.665 31.665 32.428 -0.763 RESID 38 (V): H 8.360 8.360 7.963 0.397 RESID 39 (F): N 120.549 120.549 123.272 -2.723 RESID 39 (F): HA 4.425 4.425 4.478 -0.053 RESID 39 (F): C 179.129 179.129 176.731 2.398 RESID 39 (F): CA 61.522 61.522 61.452 0.070 RESID 39 (F): CB 39.103 39.103 40.522 -1.419 RESID 39 (F): H 8.225 8.225 8.337 -0.112 RESID 40 (L): N 122.778 122.778 115.608 7.170 RESID 40 (L): HA 4.167 4.167 4.452 -0.285 RESID 40 (L): C 180.673 180.673 176.868 3.805 RESID 40 (L): CA 58.638 58.638 57.098 1.540 RESID 40 (L): CB 42.164 42.164 41.069 1.095 RESID 40 (L): H 8.874 8.874 8.291 0.583 RESID 41 (L): N 122.144 122.144 119.307 2.837 RESID 41 (L): HA 4.236 4.236 4.489 -0.253 RESID 41 (L): C 180.709 180.709 178.326 2.383 RESID 41 (L): CA 58.470 58.470 56.442 2.028 RESID 41 (L): CB 41.778 41.778 43.113 -1.335 RESID 41 (L): H 9.193 9.193 7.570 1.623 RESID 42 (G): N 107.124 107.124 104.223 2.901 RESID 42 (G): C 176.537 176.537 174.403 2.134 RESID 42 (G): CA 46.733 46.733 45.715 1.018 RESID 42 (G): H 8.755 8.755 7.809 0.946 RESID 43 (T): N 113.411 113.411 114.773 -1.362 RESID 43 (T): HA 4.299 4.299 4.486 -0.187 RESID 43 (T): C 176.797 176.797 173.943 2.854 RESID 43 (T): CA 64.990 64.990 60.749 4.241 RESID 43 (T): CB 69.731 69.731 68.835 0.896 RESID 43 (T): H 8.179 8.179 7.571 0.608 RESID 44 (T): N 114.667 114.667 116.361 -1.694 RESID 44 (T): HA 4.366 4.366 4.515 -0.149 RESID 44 (T): C 176.375 176.375 175.206 1.169 RESID 44 (T): CA 64.833 64.833 64.507 0.326 RESID 44 (T): CB 69.988 69.988 70.819 -0.831 RESID 44 (T): H 8.026 8.026 7.765 0.261 RESID 45 (G): N 109.336 109.336 109.548 -0.212 RESID 45 (G): C 174.924 174.924 174.789 0.135 RESID 45 (G): CA 46.727 46.727 45.306 1.421 RESID 45 (G): H 8.261 8.261 8.234 0.027 RESID 46 (N): N 117.547 117.547 119.269 -1.722 RESID 46 (N): HA 4.739 4.739 4.513 0.226 RESID 46 (N): C 176.815 176.815 177.166 -0.351 RESID 46 (N): CA 55.350 55.350 55.317 0.033 RESID 46 (N): CB 38.493 38.493 37.784 0.709 RESID 46 (N): H 8.083 8.083 7.919 0.164 RESID 47 (G): N 106.960 106.960 108.612 -1.652 RESID 47 (G): C 175.001 175.001 176.044 -1.043 RESID 47 (G): CA 46.987 46.987 46.795 0.192 RESID 47 (G): H 8.318 8.318 8.366 -0.048 RESID 48 (L): N 120.991 120.991 121.981 -0.990 RESID 48 (L): HA 4.489 4.489 4.094 0.395 RESID 48 (L): C 180.375 180.375 178.648 1.727 RESID 48 (L): CA 58.248 58.248 57.522 0.726 RESID 48 (L): CB 42.047 42.047 41.952 0.095 RESID 48 (L): H 7.999 7.999 7.601 0.398 RESID 49 (V): N 121.040 121.040 119.236 1.804 RESID 49 (V): HA 3.833 3.833 3.661 0.172 RESID 49 (V): C 178.016 178.016 178.053 -0.037 RESID 49 (V): CA 67.217 67.217 67.030 0.187 RESID 49 (V): CB 31.940 31.940 31.355 0.585 RESID 49 (V): H 7.989 7.989 7.502 0.487 RESID 50 (L): N 119.986 119.986 118.809 1.177 RESID 50 (L): HA 4.197 4.197 3.929 0.268 RESID 50 (L): C 178.823 178.823 179.389 -0.566 RESID 50 (L): CA 58.690 58.690 57.748 0.942 RESID 50 (L): CB 41.665 41.665 41.015 0.650 RESID 50 (L): H 7.926 7.926 8.154 -0.228 RESID 51 (W): N 117.842 117.842 121.236 -3.394 RESID 51 (W): HA 4.687 4.687 4.324 0.363 RESID 51 (W): C 178.729 178.729 177.636 1.093 RESID 51 (W): CA 60.380 60.380 60.950 -0.570 RESID 51 (W): CB 29.541 29.541 29.681 -0.140 RESID 51 (W): H 8.525 8.525 8.196 0.329 RESID 52 (T): N 114.722 114.722 115.998 -1.276 RESID 52 (T): HA 4.007 4.007 3.628 0.379 RESID 52 (T): C 176.228 176.228 177.047 -0.819 RESID 52 (T): CA 67.517 67.517 66.873 0.644 RESID 52 (T): CB 69.051 69.051 68.816 0.235 RESID 52 (T): H 8.248 8.248 8.517 -0.269 RESID 53 (V): N 123.008 123.008 122.237 0.771 RESID 53 (V): HA 3.748 3.748 3.613 0.135 RESID 53 (V): C 178.474 178.474 177.071 1.403 RESID 53 (V): CA 67.455 67.455 66.977 0.478 RESID 53 (V): CB 31.840 31.840 31.850 -0.010 RESID 53 (V): H 8.634 8.634 8.774 -0.140 RESID 54 (F): N 119.554 119.554 117.508 2.046 RESID 54 (F): HA 4.410 4.410 4.159 0.251 RESID 54 (F): C 179.173 179.173 177.139 2.034 RESID 54 (F): CA 61.087 61.087 60.822 0.265 RESID 54 (F): CB 38.790 38.790 38.163 0.627 RESID 54 (F): H 8.860 8.860 7.980 0.880 RESID 55 (R): N 118.355 118.355 116.261 2.094 RESID 55 (R): HA 4.120 4.120 4.244 -0.124 RESID 55 (R): C 178.719 178.719 176.787 1.932 RESID 55 (R): CA 58.976 58.976 57.406 1.570 RESID 55 (R): CB 30.078 30.078 30.729 -0.651 RESID 55 (R): H 8.296 8.296 7.623 0.673 RESID 56 (K): N 119.698 119.698 118.438 1.260 RESID 56 (K): HA 4.293 4.293 4.305 -0.012 RESID 56 (K): C 178.742 178.742 177.386 1.356 RESID 56 (K): CA 59.051 59.051 58.309 0.741 RESID 56 (K): CB 32.771 32.771 33.651 -0.880 RESID 56 (K): H 8.377 8.377 8.153 0.224 RESID 57 (K): N 119.104 119.104 118.069 1.035 RESID 57 (K): HA 4.345 4.345 4.350 -0.005 RESID 57 (K): C 178.311 178.311 178.801 -0.490 RESID 57 (K): CA 58.132 58.132 57.771 0.361 RESID 57 (K): CB 32.690 32.690 33.498 -0.808 RESID 57 (K): H 8.610 8.610 8.330 0.280 RESID 58 (G): N 106.684 106.684 108.127 -1.443 RESID 58 (G): C 174.451 174.451 174.934 -0.483 RESID 58 (G): CA 45.913 45.913 46.131 -0.218 RESID 58 (G): H 8.154 8.154 7.517 0.637 RESID 59 (H): N 116.995 116.995 117.753 -0.758 RESID 59 (H): HA 4.775 4.775 4.177 0.598 RESID 59 (H): C 174.529 174.529 174.994 -0.465 RESID 59 (H): CA 56.140 56.140 57.691 -1.551 RESID 59 (H): CB 28.627 28.627 29.588 -0.961 RESID 59 (H): H 8.106 8.106 8.519 -0.413 RESID 60 (H): N 117.887 117.887 114.811 3.076 RESID 60 (H): HA 4.846 4.846 4.647 0.199 RESID 60 (H): C 174.247 174.247 174.423 -0.176 RESID 60 (H): CA 55.907 55.907 56.098 -0.191 RESID 60 (H): CB 29.050 29.050 31.804 -2.754 RESID 60 (H): H 8.425 8.425 7.407 1.018 RESID 61 (H): N 118.329 118.329 116.975 1.354 RESID 61 (H): HA 4.873 4.873 4.708 0.165 RESID 61 (H): C 174.139 174.139 173.680 0.459 RESID 61 (H): CA 55.794 55.794 56.534 -0.740 RESID 61 (H): CB 29.270 29.270 32.138 -2.868 RESID 61 (H): H 8.573 8.573 8.451 0.122 RESID 62 (H): N 118.968 118.968 118.576 0.392 RESID 62 (H): HA 4.875 4.875 4.577 0.298 RESID 62 (H): C 173.827 173.827 173.794 0.033 RESID 62 (H): CA 55.768 55.768 56.523 -0.755 RESID 62 (H): CB 29.268 29.268 31.148 -1.879 RESID 62 (H): H 8.662 8.662 7.971 0.691 RESID 63 (H): N 118.949 118.949 125.967 -7.018 RESID 63 (H): HA 4.850 4.850 3.976 0.874 RESID 63 (H): C 173.433 173.433 174.242 -0.809 RESID 63 (H): CA 55.789 55.789 56.843 -1.054 RESID 63 (H): CB 29.462 29.462 28.122 1.340 RESID 63 (H): H 8.518 8.518 8.772 -0.254 N HA C CA CB H RESID 3 (E): -0.105 0.565 -0.142 -0.400 -0.803 0.124 RESID 4 (G): 1.602 ----- -0.867 1.140 ----- 0.018 RESID 5 (G): -4.104 ----- 0.290 -0.078 ----- -0.526 RESID 6 (D): -3.197 0.246 0.153 -1.522 -3.540 -0.029 RESID 7 (F): -0.943 -0.043 -0.086 1.715 -0.917 -0.299 RESID 8 (D): -7.528 0.264 -1.547 -1.125 -3.789 -0.841 RESID 9 (N): 0.899 0.489 0.474 -0.259 0.886 0.080 RESID 10 (Y): 1.932 0.476 1.303 -0.036 0.808 -0.642 RESID 11 (Y): -2.793 0.733 1.569 0.531 1.456 -0.899 RESID 12 (G): 3.641 ----- 0.617 0.776 ----- 0.042 RESID 13 (A): 1.027 -0.030 0.214 -0.353 -0.869 -0.012 RESID 14 (D): -1.295 0.279 -1.510 -1.265 -3.487 0.013 RESID 15 (N): -0.330 0.389 0.143 -1.072 0.408 -0.129 RESID 16 (Q): 7.487 0.256 0.194 0.509 0.055 0.450 RESID 17 (S): -1.895 0.180 -0.531 0.052 -0.042 0.200 RESID 18 (E): -0.192 0.368 -0.180 -1.075 -0.663 -0.211 RESID 19 (C): 3.076 0.011 -0.043 0.169 -1.691 0.701 RESID 20 (E): -0.063 0.083 -0.610 0.435 -1.667 0.300 RESID 21 (Y): -2.527 0.272 -0.064 -2.204 -0.047 -0.723 RESID 22 (T): 3.796 0.164 1.169 0.204 1.091 -0.097 RESID 23 (D): -1.122 0.077 -0.524 -1.970 -3.950 0.230 RESID 24 (W): -0.656 0.566 0.686 -1.367 -0.709 -0.320 RESID 25 (K): 2.789 1.636 0.277 0.293 0.709 0.966 RESID 26 (S): 0.227 0.225 -0.606 -0.822 -0.861 0.229 RESID 27 (S): 0.479 0.079 0.288 0.532 0.603 -0.427 RESID 28 (G): 0.323 ----- 1.688 1.160 ----- 0.193 RESID 29 (A): 0.012 -0.071 0.532 -0.242 -0.720 0.018 RESID 30 (L): 5.173 0.001 -0.581 -0.087 0.051 -0.043 RESID 31 (I): -1.611 0.018 -0.144 0.547 2.755 -0.713 RESID 32 (P): ----- 0.174 -0.905 -0.437 0.523 ----- RESID 33 (A): -2.834 0.226 -0.561 -0.135 -0.432 -0.909 RESID 34 (I): -2.307 0.451 -1.207 -0.936 0.986 -0.193 RESID 35 (Y): -0.369 0.356 -0.621 -1.299 -0.306 0.131 RESID 36 (M): -0.534 0.333 -1.079 0.422 -0.048 -0.503 RESID 37 (L): 0.419 0.288 0.136 0.620 -0.022 -0.179 RESID 38 (V): 0.388 -0.085 1.851 2.268 -0.763 0.397 RESID 39 (F): -2.723 -0.053 2.398 0.070 -1.419 -0.112 RESID 40 (L): 7.170 -0.285 3.805 1.540 1.095 0.583 RESID 41 (L): 2.837 -0.253 2.383 2.028 -1.335 1.623 RESID 42 (G): 2.901 ----- 2.134 1.018 ----- 0.946 RESID 43 (T): -1.362 -0.187 2.854 4.241 0.896 0.608 RESID 44 (T): -1.694 -0.149 1.169 0.326 -0.831 0.261 RESID 45 (G): -0.212 ----- 0.135 1.421 ----- 0.027 RESID 46 (N): -1.722 0.226 -0.351 0.033 0.709 0.164 RESID 47 (G): -1.652 ----- -1.043 0.192 ----- -0.048 RESID 48 (L): -0.990 0.395 1.727 0.726 0.095 0.398 RESID 49 (V): 1.804 0.172 -0.037 0.187 0.585 0.487 RESID 50 (L): 1.177 0.268 -0.566 0.942 0.650 -0.228 RESID 51 (W): -3.394 0.363 1.093 -0.570 -0.140 0.329 RESID 52 (T): -1.276 0.379 -0.819 0.644 0.235 -0.269 RESID 53 (V): 0.771 0.135 1.403 0.478 -0.010 -0.140 RESID 54 (F): 2.046 0.251 2.034 0.265 0.627 0.880 RESID 55 (R): 2.094 -0.124 1.932 1.570 -0.651 0.673 RESID 56 (K): 1.260 -0.012 1.356 0.741 -0.880 0.224 RESID 57 (K): 1.035 -0.005 -0.490 0.361 -0.808 0.280 RESID 58 (G): -1.443 ----- -0.483 -0.218 ----- 0.637 RESID 59 (H): -0.758 0.598 -0.465 -1.551 -0.961 -0.413 RESID 60 (H): 3.076 0.199 -0.176 -0.191 -2.754 1.018 RESID 61 (H): 1.354 0.165 0.459 -0.740 -2.868 0.122 RESID 62 (H): 0.392 0.298 0.033 -0.755 -1.879 0.691 RESID 63 (H): -7.018 0.874 -0.809 -1.054 1.340 -0.254 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 61 Average Difference: -0.038 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 66 Average Difference: -0.221 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 62 Average Difference: -0.317 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 62 Average Difference: -0.098 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 54 Average Difference: 0.449 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 61 Average Difference: -0.087 +/- 0.503 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 123.621 -1.299 RESID 2 (E): HA 4.678 4.678 4.144 0.534 RESID 2 (E): C 175.160 175.160 176.527 -1.367 RESID 2 (E): CA 56.093 56.093 56.942 -0.849 RESID 2 (E): CB 29.175 29.175 28.385 0.790 RESID 2 (E): H 8.641 8.641 8.520 0.121 RESID 3 (E): N 121.391 121.391 123.765 -2.374 RESID 3 (E): HA 4.630 4.630 4.219 0.411 RESID 3 (E): C 176.097 176.097 176.937 -0.840 RESID 3 (E): CA 56.087 56.087 56.661 -0.574 RESID 3 (E): CB 29.184 29.184 29.777 -0.593 RESID 3 (E): H 8.448 8.448 7.863 0.585 RESID 4 (G): N 109.002 109.002 106.034 2.968 RESID 4 (G): C 174.407 174.407 175.177 -0.770 RESID 4 (G): CA 45.445 45.445 44.635 0.811 RESID 4 (G): H 8.333 8.333 8.538 -0.205 RESID 5 (G): N 107.419 107.419 108.040 -0.621 RESID 5 (G): C 173.914 173.914 173.080 0.834 RESID 5 (G): CA 45.490 45.490 45.151 0.339 RESID 5 (G): H 8.120 8.120 8.577 -0.457 RESID 6 (D): N 117.918 117.918 121.489 -3.571 RESID 6 (D): HA 4.906 4.906 4.214 0.692 RESID 6 (D): C 175.114 175.114 175.112 0.002 RESID 6 (D): CA 53.119 53.119 53.449 -0.330 RESID 6 (D): CB 37.959 37.959 40.281 -2.322 RESID 6 (D): H 8.204 8.204 7.646 0.558 RESID 7 (F): N 119.801 119.801 120.410 -0.609 RESID 7 (F): HA 4.710 4.710 4.633 0.077 RESID 7 (F): C 175.789 175.789 176.187 -0.398 RESID 7 (F): CA 58.676 58.676 56.042 2.634 RESID 7 (F): CB 39.169 39.169 39.117 0.052 RESID 7 (F): H 8.072 8.072 6.637 1.435 RESID 8 (D): N 117.963 117.963 120.095 -2.132 RESID 8 (D): HA 4.777 4.777 4.741 0.036 RESID 8 (D): C 174.919 174.919 176.612 -1.693 RESID 8 (D): CA 53.580 53.580 55.048 -1.468 RESID 8 (D): CB 37.723 37.723 40.364 -2.641 RESID 8 (D): H 8.184 8.184 8.755 -0.571 RESID 9 (N): N 117.736 117.736 116.225 1.511 RESID 9 (N): HA 4.790 4.790 4.446 0.344 RESID 9 (N): C 174.974 174.974 175.868 -0.894 RESID 9 (N): CA 53.736 53.736 55.233 -1.498 RESID 9 (N): CB 38.570 38.570 38.072 0.498 RESID 9 (N): H 8.080 8.080 8.180 -0.100 RESID 10 (Y): N 119.580 119.580 119.242 0.338 RESID 10 (Y): HA 4.626 4.626 4.150 0.476 RESID 10 (Y): C 175.935 175.935 175.956 -0.021 RESID 10 (Y): CA 58.779 58.779 57.977 0.802 RESID 10 (Y): CB 38.514 38.514 38.505 0.009 RESID 10 (Y): H 7.869 7.869 8.172 -0.303 RESID 11 (Y): N 120.254 120.254 119.032 1.222 RESID 11 (Y): HA 4.619 4.619 3.939 0.680 RESID 11 (Y): C 176.666 176.666 174.674 1.992 RESID 11 (Y): CA 58.856 58.856 58.847 0.009 RESID 11 (Y): CB 38.488 38.488 37.075 1.413 RESID 11 (Y): H 7.906 7.906 8.434 -0.528 RESID 12 (G): N 108.226 108.226 104.069 4.157 RESID 12 (G): C 174.314 174.314 173.001 1.313 RESID 12 (G): CA 45.780 45.780 45.231 0.549 RESID 12 (G): H 7.817 7.817 7.712 0.105 RESID 13 (A): N 122.970 122.970 122.315 0.655 RESID 13 (A): HA 4.470 4.470 4.356 0.114 RESID 13 (A): C 178.137 178.137 177.752 0.385 RESID 13 (A): CA 53.450 53.450 53.352 0.098 RESID 13 (A): CB 18.683 18.683 19.989 -1.306 RESID 13 (A): H 7.913 7.913 7.737 0.176 RESID 14 (D): N 116.374 116.374 119.144 -2.770 RESID 14 (D): HA 4.875 4.875 4.453 0.422 RESID 14 (D): C 175.450 175.450 177.586 -2.136 RESID 14 (D): CA 53.640 53.640 57.190 -3.550 RESID 14 (D): CB 37.862 37.862 40.895 -3.033 RESID 14 (D): H 8.348 8.348 8.601 -0.253 RESID 15 (N): N 118.423 118.423 116.799 1.624 RESID 15 (N): HA 4.870 4.870 4.341 0.529 RESID 15 (N): C 176.054 176.054 176.260 -0.206 RESID 15 (N): CA 54.428 54.428 56.199 -1.771 RESID 15 (N): CB 38.682 38.682 38.499 0.183 RESID 15 (N): H 8.272 8.272 8.664 -0.392 RESID 16 (Q): N 120.129 120.129 113.685 6.444 RESID 16 (Q): HA 4.416 4.416 4.294 0.122 RESID 16 (Q): C 177.337 177.337 176.652 0.685 RESID 16 (Q): CA 58.256 58.256 57.676 0.580 RESID 16 (Q): CB 28.784 28.784 28.512 0.272 RESID 16 (Q): H 8.481 8.481 8.159 0.322 RESID 17 (S): N 115.051 115.051 115.747 -0.696 RESID 17 (S): HA 4.505 4.505 4.276 0.229 RESID 17 (S): C 175.596 175.596 176.184 -0.588 RESID 17 (S): CA 60.767 60.767 60.120 0.647 RESID 17 (S): CB 63.325 63.325 63.089 0.236 RESID 17 (S): H 8.380 8.380 7.674 0.706 RESID 18 (E): N 120.901 120.901 122.282 -1.381 RESID 18 (E): HA 4.459 4.459 3.981 0.478 RESID 18 (E): C 177.867 177.867 178.975 -1.108 RESID 18 (E): CA 58.223 58.223 60.047 -1.824 RESID 18 (E): CB 28.065 28.065 29.506 -1.442 RESID 18 (E): H 8.233 8.233 8.664 -0.431 RESID 19 (C): N 118.899 118.899 117.218 1.681 RESID 19 (C): HA 4.476 4.476 4.190 0.286 RESID 19 (C): C 175.896 175.896 175.720 0.176 RESID 19 (C): CA 61.262 61.262 62.034 -0.772 RESID 19 (C): CB 27.059 27.059 27.087 -0.028 RESID 19 (C): H 8.245 8.245 8.559 -0.314 RESID 20 (E): N 120.324 120.324 116.776 3.548 RESID 20 (E): HA 4.327 4.327 4.313 0.014 RESID 20 (E): C 177.163 177.163 178.519 -1.356 RESID 20 (E): CA 58.372 58.372 57.423 0.949 RESID 20 (E): CB 28.044 28.044 29.549 -1.505 RESID 20 (E): H 8.299 8.299 7.812 0.487 RESID 21 (Y): N 118.601 118.601 121.661 -3.060 RESID 21 (Y): HA 4.605 4.605 4.262 0.343 RESID 21 (Y): C 177.166 177.166 177.572 -0.406 RESID 21 (Y): CA 60.406 60.406 61.757 -1.351 RESID 21 (Y): CB 38.478 38.478 38.258 0.220 RESID 21 (Y): H 8.165 8.165 8.508 -0.343 RESID 22 (T): N 112.362 112.362 110.433 1.929 RESID 22 (T): HA 4.203 4.203 4.336 -0.133 RESID 22 (T): C 176.226 176.226 175.829 0.397 RESID 22 (T): CA 64.825 64.825 64.564 0.261 RESID 22 (T): CB 69.471 69.471 68.850 0.620 RESID 22 (T): H 8.063 8.063 8.115 -0.052 RESID 23 (D): N 121.414 121.414 120.960 0.454 RESID 23 (D): HA 4.743 4.743 4.791 -0.048 RESID 23 (D): C 176.664 176.664 177.304 -0.640 RESID 23 (D): CA 55.159 55.159 57.297 -2.138 RESID 23 (D): CB 37.475 37.475 42.194 -4.719 RESID 23 (D): H 8.355 8.355 8.228 0.127 RESID 24 (W): N 121.858 121.858 122.439 -0.581 RESID 24 (W): HA 4.640 4.640 4.061 0.579 RESID 24 (W): C 178.311 178.311 177.550 0.761 RESID 24 (W): CA 59.644 59.644 60.956 -1.312 RESID 24 (W): CB 28.743 28.743 29.383 -0.640 RESID 24 (W): H 8.363 8.363 8.886 -0.523 RESID 25 (K): N 120.099 120.099 118.266 1.833 RESID 25 (K): HA 4.076 4.076 2.205 1.871 RESID 25 (K): C 177.946 177.946 177.689 0.257 RESID 25 (K): CA 58.134 58.134 58.259 -0.125 RESID 25 (K): CB 32.270 32.270 31.852 0.418 RESID 25 (K): H 8.291 8.291 7.710 0.581 RESID 26 (S): N 113.558 113.558 111.100 2.458 RESID 26 (S): HA 4.541 4.541 4.431 0.110 RESID 26 (S): C 175.212 175.212 175.118 0.094 RESID 26 (S): CA 59.813 59.813 59.618 0.195 RESID 26 (S): CB 63.672 63.672 64.400 -0.727 RESID 26 (S): H 8.088 8.088 8.206 -0.118 RESID 27 (S): N 116.456 116.456 116.822 -0.366 RESID 27 (S): HA 4.534 4.534 4.622 -0.088 RESID 27 (S): C 175.216 175.216 175.379 -0.163 RESID 27 (S): CA 60.042 60.042 59.503 0.539 RESID 27 (S): CB 63.782 63.782 64.103 -0.321 RESID 27 (S): H 8.025 8.025 8.433 -0.408 RESID 28 (G): N 108.769 108.769 108.449 0.320 RESID 28 (G): C 174.198 174.198 173.929 0.269 RESID 28 (G): CA 45.875 45.875 45.395 0.480 RESID 28 (G): H 8.051 8.051 7.905 0.146 RESID 29 (A): N 121.719 121.719 121.971 -0.252 RESID 29 (A): HA 4.411 4.411 4.405 0.006 RESID 29 (A): C 177.554 177.554 177.375 0.179 RESID 29 (A): CA 53.085 53.085 52.780 0.305 RESID 29 (A): CB 18.774 18.774 18.809 -0.035 RESID 29 (A): H 7.749 7.749 7.916 -0.167 RESID 30 (L): N 118.220 118.220 113.044 5.176 RESID 30 (L): HA 4.546 4.546 4.748 -0.202 RESID 30 (L): C 176.978 176.978 177.368 -0.390 RESID 30 (L): CA 55.667 55.667 55.665 0.002 RESID 30 (L): CB 42.756 42.756 43.226 -0.470 RESID 30 (L): H 7.660 7.660 7.322 0.338 RESID 31 (I): N 118.934 118.934 122.609 -3.675 RESID 31 (I): HA 4.385 4.385 4.142 0.243 RESID 31 (I): C 175.025 175.025 174.736 0.289 RESID 31 (I): CA 62.676 62.676 66.224 -3.548 RESID 31 (I): CB 37.571 37.571 36.008 1.563 RESID 31 (I): H 7.446 7.446 7.762 -0.316 RESID 32 (P): HA 4.479 4.479 4.188 0.291 RESID 32 (P): C 177.601 177.601 178.002 -0.401 RESID 32 (P): CA 65.320 65.320 65.646 -0.326 RESID 32 (P): CB 31.235 31.235 30.922 0.313 RESID 33 (A): N 118.822 118.822 121.728 -2.906 RESID 33 (A): HA 4.367 4.367 4.067 0.300 RESID 33 (A): C 179.269 179.269 179.559 -0.290 RESID 33 (A): CA 54.817 54.817 55.193 -0.376 RESID 33 (A): CB 17.892 17.892 18.293 -0.401 RESID 33 (A): H 7.293 7.293 8.064 -0.771 RESID 34 (I): N 116.953 116.953 118.785 -1.832 RESID 34 (I): HA 4.090 4.090 3.731 0.359 RESID 34 (I): C 177.061 177.061 178.409 -1.348 RESID 34 (I): CA 63.985 63.985 64.673 -0.688 RESID 34 (I): CB 38.119 38.119 37.102 1.017 RESID 34 (I): H 7.766 7.766 7.963 -0.197 RESID 35 (Y): N 118.432 118.432 120.565 -2.133 RESID 35 (Y): HA 4.368 4.368 4.050 0.318 RESID 35 (Y): C 178.052 178.052 178.167 -0.115 RESID 35 (Y): CA 61.122 61.122 62.702 -1.580 RESID 35 (Y): CB 37.936 37.936 38.227 -0.291 RESID 35 (Y): H 7.988 7.988 7.921 0.067 RESID 36 (M): N 117.042 117.042 118.453 -1.411 RESID 36 (M): HA 4.534 4.534 4.111 0.423 RESID 36 (M): C 177.734 177.734 178.531 -0.797 RESID 36 (M): CA 58.272 58.272 57.886 0.386 RESID 36 (M): CB 31.979 31.979 31.832 0.147 RESID 36 (M): H 7.934 7.934 8.754 -0.820 RESID 37 (L): N 120.539 120.539 119.873 0.666 RESID 37 (L): HA 4.343 4.343 4.020 0.323 RESID 37 (L): C 178.746 178.746 178.514 0.232 RESID 37 (L): CA 58.712 58.712 58.202 0.511 RESID 37 (L): CB 42.038 42.038 42.115 -0.077 RESID 37 (L): H 8.013 8.013 8.169 -0.156 RESID 38 (V): N 117.729 117.729 117.642 0.087 RESID 38 (V): HA 3.777 3.777 3.788 -0.011 RESID 38 (V): C 179.009 179.009 177.383 1.626 RESID 38 (V): CA 67.199 67.199 65.272 1.927 RESID 38 (V): CB 31.665 31.665 32.170 -0.505 RESID 38 (V): H 8.360 8.360 7.620 0.740 RESID 39 (F): N 120.549 120.549 123.120 -2.571 RESID 39 (F): HA 4.425 4.425 4.307 0.118 RESID 39 (F): C 179.129 179.129 176.887 2.242 RESID 39 (F): CA 61.522 61.522 61.312 0.210 RESID 39 (F): CB 39.103 39.103 40.081 -0.978 RESID 39 (F): H 8.225 8.225 8.279 -0.054 RESID 40 (L): N 122.778 122.778 116.413 6.365 RESID 40 (L): HA 4.167 4.167 4.207 -0.040 RESID 40 (L): C 180.673 180.673 177.504 3.169 RESID 40 (L): CA 58.638 58.638 57.467 1.171 RESID 40 (L): CB 42.164 42.164 41.286 0.878 RESID 40 (L): H 8.874 8.874 8.440 0.434 RESID 41 (L): N 122.144 122.144 119.141 3.003 RESID 41 (L): HA 4.236 4.236 4.450 -0.214 RESID 41 (L): C 180.709 180.709 178.374 2.335 RESID 41 (L): CA 58.470 58.470 56.242 2.228 RESID 41 (L): CB 41.778 41.778 42.889 -1.111 RESID 41 (L): H 9.193 9.193 7.623 1.570 RESID 42 (G): N 107.124 107.124 104.114 3.010 RESID 42 (G): C 176.537 176.537 174.525 2.012 RESID 42 (G): CA 46.733 46.733 45.525 1.208 RESID 42 (G): H 8.755 8.755 7.911 0.844 RESID 43 (T): N 113.411 113.411 113.760 -0.349 RESID 43 (T): HA 4.299 4.299 4.415 -0.116 RESID 43 (T): C 176.797 176.797 174.052 2.745 RESID 43 (T): CA 64.990 64.990 61.223 3.767 RESID 43 (T): CB 69.731 69.731 69.091 0.640 RESID 43 (T): H 8.179 8.179 7.646 0.533 RESID 44 (T): N 114.667 114.667 114.005 0.662 RESID 44 (T): HA 4.366 4.366 4.450 -0.084 RESID 44 (T): C 176.375 176.375 174.683 1.692 RESID 44 (T): CA 64.833 64.833 63.151 1.682 RESID 44 (T): CB 69.988 69.988 70.721 -0.733 RESID 44 (T): H 8.026 8.026 7.634 0.392 RESID 45 (G): N 109.336 109.336 108.572 0.764 RESID 45 (G): C 174.924 174.924 173.767 1.157 RESID 45 (G): CA 46.727 46.727 45.719 1.008 RESID 45 (G): H 8.261 8.261 8.123 0.138 RESID 46 (N): N 117.547 117.547 118.797 -1.250 RESID 46 (N): HA 4.739 4.739 4.786 -0.047 RESID 46 (N): C 176.815 176.815 176.528 0.287 RESID 46 (N): CA 55.350 55.350 54.210 1.140 RESID 46 (N): CB 38.493 38.493 39.658 -1.165 RESID 46 (N): H 8.083 8.083 7.865 0.218 RESID 47 (G): N 106.960 106.960 110.877 -3.917 RESID 47 (G): C 175.001 175.001 176.451 -1.450 RESID 47 (G): CA 46.987 46.987 47.009 -0.022 RESID 47 (G): H 8.318 8.318 8.212 0.106 RESID 48 (L): N 120.991 120.991 121.937 -0.946 RESID 48 (L): HA 4.489 4.489 4.108 0.381 RESID 48 (L): C 180.375 180.375 178.852 1.523 RESID 48 (L): CA 58.248 58.248 57.624 0.624 RESID 48 (L): CB 42.047 42.047 41.703 0.345 RESID 48 (L): H 7.999 7.999 8.045 -0.046 RESID 49 (V): N 121.040 121.040 118.007 3.033 RESID 49 (V): HA 3.833 3.833 3.621 0.212 RESID 49 (V): C 178.016 178.016 178.116 -0.100 RESID 49 (V): CA 67.217 67.217 66.925 0.292 RESID 49 (V): CB 31.940 31.940 31.648 0.292 RESID 49 (V): H 7.989 7.989 7.816 0.173 RESID 50 (L): N 119.986 119.986 119.175 0.811 RESID 50 (L): HA 4.197 4.197 3.908 0.289 RESID 50 (L): C 178.823 178.823 179.162 -0.339 RESID 50 (L): CA 58.690 58.690 57.871 0.819 RESID 50 (L): CB 41.665 41.665 41.455 0.210 RESID 50 (L): H 7.926 7.926 7.872 0.054 RESID 51 (W): N 117.842 117.842 120.569 -2.727 RESID 51 (W): HA 4.687 4.687 4.353 0.334 RESID 51 (W): C 178.729 178.729 178.030 0.699 RESID 51 (W): CA 60.380 60.380 61.124 -0.744 RESID 51 (W): CB 29.541 29.541 29.936 -0.394 RESID 51 (W): H 8.525 8.525 8.274 0.251 RESID 52 (T): N 114.722 114.722 117.630 -2.908 RESID 52 (T): HA 4.007 4.007 3.678 0.329 RESID 52 (T): C 176.228 176.228 176.661 -0.433 RESID 52 (T): CA 67.517 67.517 67.859 -0.342 RESID 52 (T): CB 69.051 69.051 68.933 0.118 RESID 52 (T): H 8.248 8.248 8.704 -0.456 RESID 53 (V): N 123.008 123.008 121.403 1.605 RESID 53 (V): HA 3.748 3.748 3.677 0.071 RESID 53 (V): C 178.474 178.474 177.777 0.697 RESID 53 (V): CA 67.455 67.455 67.016 0.439 RESID 53 (V): CB 31.840 31.840 31.258 0.582 RESID 53 (V): H 8.634 8.634 8.748 -0.114 RESID 54 (F): N 119.554 119.554 118.355 1.199 RESID 54 (F): HA 4.410 4.410 4.040 0.370 RESID 54 (F): C 179.173 179.173 178.414 0.759 RESID 54 (F): CA 61.087 61.087 61.460 -0.373 RESID 54 (F): CB 38.790 38.790 38.342 0.448 RESID 54 (F): H 8.860 8.860 7.757 1.103 RESID 55 (R): N 118.355 118.355 118.165 0.190 RESID 55 (R): HA 4.120 4.120 3.949 0.171 RESID 55 (R): C 178.719 178.719 178.383 0.336 RESID 55 (R): CA 58.976 58.976 58.725 0.251 RESID 55 (R): CB 30.078 30.078 29.840 0.238 RESID 55 (R): H 8.296 8.296 7.634 0.662 RESID 56 (K): N 119.698 119.698 121.269 -1.571 RESID 56 (K): HA 4.293 4.293 4.063 0.230 RESID 56 (K): C 178.742 178.742 178.317 0.425 RESID 56 (K): CA 59.051 59.051 59.241 -0.190 RESID 56 (K): CB 32.771 32.771 32.391 0.380 RESID 56 (K): H 8.377 8.377 8.195 0.182 RESID 57 (K): N 119.104 119.104 115.345 3.759 RESID 57 (K): HA 4.345 4.345 4.372 -0.027 RESID 57 (K): C 178.311 178.311 178.892 -0.581 RESID 57 (K): CA 58.132 58.132 58.191 -0.059 RESID 57 (K): CB 32.690 32.690 32.733 -0.043 RESID 57 (K): H 8.610 8.610 8.122 0.488 RESID 58 (G): N 106.684 106.684 108.112 -1.428 RESID 58 (G): C 174.451 174.451 175.349 -0.898 RESID 58 (G): CA 45.913 45.913 46.495 -0.582 RESID 58 (G): H 8.154 8.154 7.985 0.169 RESID 59 (H): N 116.995 116.995 120.921 -3.926 RESID 59 (H): HA 4.775 4.775 4.293 0.482 RESID 59 (H): C 174.529 174.529 175.327 -0.798 RESID 59 (H): CA 56.140 56.140 57.779 -1.639 RESID 59 (H): CB 28.627 28.627 29.687 -1.060 RESID 59 (H): H 8.106 8.106 7.969 0.137 RESID 60 (H): N 117.887 117.887 117.691 0.196 RESID 60 (H): HA 4.846 4.846 4.331 0.515 RESID 60 (H): C 174.247 174.247 174.085 0.162 RESID 60 (H): CA 55.907 55.907 54.684 1.223 RESID 60 (H): CB 29.050 29.050 29.860 -0.810 RESID 60 (H): H 8.425 8.425 7.631 0.794 RESID 61 (H): N 118.329 118.329 120.660 -2.331 RESID 61 (H): HA 4.873 4.873 4.583 0.290 RESID 61 (H): C 174.139 174.139 174.930 -0.791 RESID 61 (H): CA 55.794 55.794 55.497 0.297 RESID 61 (H): CB 29.270 29.270 31.974 -2.704 RESID 61 (H): H 8.573 8.573 8.334 0.239 RESID 62 (H): N 118.968 118.968 118.773 0.195 RESID 62 (H): HA 4.875 4.875 4.532 0.343 RESID 62 (H): C 173.827 173.827 175.548 -1.721 RESID 62 (H): CA 55.768 55.768 57.407 -1.639 RESID 62 (H): CB 29.268 29.268 30.842 -1.574 RESID 62 (H): H 8.662 8.662 8.229 0.433 RESID 63 (H): N 118.949 118.949 119.483 -0.534 RESID 63 (H): HA 4.850 4.850 4.092 0.758 RESID 63 (H): C 173.433 173.433 173.943 -0.510 RESID 63 (H): CA 55.789 55.789 55.525 0.264 RESID 63 (H): CB 29.462 29.462 28.924 0.538 RESID 63 (H): H 8.518 8.518 8.559 -0.041 N HA C CA CB H RESID 3 (E): -2.374 0.411 -0.840 -0.574 -0.593 0.585 RESID 4 (G): 2.968 ----- -0.770 0.811 ----- -0.205 RESID 5 (G): -0.621 ----- 0.834 0.339 ----- -0.457 RESID 6 (D): -3.571 0.692 0.002 -0.330 -2.322 0.558 RESID 7 (F): -0.609 0.077 -0.398 2.634 0.052 1.435 RESID 8 (D): -2.132 0.036 -1.693 -1.468 -2.641 -0.571 RESID 9 (N): 1.511 0.344 -0.894 -1.498 0.498 -0.100 RESID 10 (Y): 0.338 0.476 -0.021 0.802 0.009 -0.303 RESID 11 (Y): 1.222 0.680 1.992 0.009 1.413 -0.528 RESID 12 (G): 4.157 ----- 1.313 0.549 ----- 0.105 RESID 13 (A): 0.655 0.114 0.385 0.098 -1.306 0.176 RESID 14 (D): -2.770 0.422 -2.136 -3.550 -3.033 -0.253 RESID 15 (N): 1.624 0.529 -0.206 -1.771 0.183 -0.392 RESID 16 (Q): 6.444 0.122 0.685 0.580 0.272 0.322 RESID 17 (S): -0.696 0.229 -0.588 0.647 0.236 0.706 RESID 18 (E): -1.381 0.478 -1.108 -1.824 -1.442 -0.431 RESID 19 (C): 1.681 0.286 0.176 -0.772 -0.028 -0.314 RESID 20 (E): 3.548 0.014 -1.356 0.949 -1.505 0.487 RESID 21 (Y): -3.060 0.343 -0.406 -1.351 0.220 -0.343 RESID 22 (T): 1.929 -0.133 0.397 0.261 0.620 -0.052 RESID 23 (D): 0.454 -0.048 -0.640 -2.138 -4.719 0.127 RESID 24 (W): -0.581 0.579 0.761 -1.312 -0.640 -0.523 RESID 25 (K): 1.833 1.871 0.257 -0.125 0.418 0.581 RESID 26 (S): 2.458 0.110 0.094 0.195 -0.727 -0.118 RESID 27 (S): -0.366 -0.088 -0.163 0.539 -0.321 -0.408 RESID 28 (G): 0.320 ----- 0.269 0.480 ----- 0.146 RESID 29 (A): -0.252 0.006 0.179 0.305 -0.035 -0.167 RESID 30 (L): 5.176 -0.202 -0.390 0.002 -0.470 0.338 RESID 31 (I): -3.675 0.243 0.289 -3.548 1.563 -0.316 RESID 32 (P): ----- 0.291 -0.401 -0.326 0.313 ----- RESID 33 (A): -2.906 0.300 -0.290 -0.376 -0.401 -0.771 RESID 34 (I): -1.832 0.359 -1.348 -0.688 1.017 -0.197 RESID 35 (Y): -2.133 0.318 -0.115 -1.580 -0.291 0.067 RESID 36 (M): -1.411 0.423 -0.797 0.386 0.147 -0.820 RESID 37 (L): 0.666 0.323 0.232 0.511 -0.077 -0.156 RESID 38 (V): 0.087 -0.011 1.626 1.927 -0.505 0.740 RESID 39 (F): -2.571 0.118 2.242 0.210 -0.978 -0.054 RESID 40 (L): 6.365 -0.040 3.169 1.171 0.878 0.434 RESID 41 (L): 3.003 -0.214 2.335 2.228 -1.111 1.570 RESID 42 (G): 3.010 ----- 2.012 1.208 ----- 0.844 RESID 43 (T): -0.349 -0.116 2.745 3.767 0.640 0.533 RESID 44 (T): 0.662 -0.084 1.692 1.682 -0.733 0.392 RESID 45 (G): 0.764 ----- 1.157 1.008 ----- 0.138 RESID 46 (N): -1.250 -0.047 0.287 1.140 -1.165 0.218 RESID 47 (G): -3.917 ----- -1.450 -0.022 ----- 0.106 RESID 48 (L): -0.946 0.381 1.523 0.624 0.345 -0.046 RESID 49 (V): 3.033 0.212 -0.100 0.292 0.292 0.173 RESID 50 (L): 0.811 0.289 -0.339 0.819 0.210 0.054 RESID 51 (W): -2.727 0.334 0.699 -0.744 -0.394 0.251 RESID 52 (T): -2.908 0.329 -0.433 -0.342 0.118 -0.456 RESID 53 (V): 1.605 0.071 0.697 0.439 0.582 -0.114 RESID 54 (F): 1.199 0.370 0.759 -0.373 0.448 1.103 RESID 55 (R): 0.190 0.171 0.336 0.251 0.238 0.662 RESID 56 (K): -1.571 0.230 0.425 -0.190 0.380 0.182 RESID 57 (K): 3.759 -0.027 -0.581 -0.059 -0.043 0.488 RESID 58 (G): -1.428 ----- -0.898 -0.582 ----- 0.169 RESID 59 (H): -3.926 0.482 -0.798 -1.639 -1.060 0.137 RESID 60 (H): 0.196 0.515 0.162 1.223 -0.810 0.794 RESID 61 (H): -2.331 0.290 -0.791 0.297 -2.704 0.239 RESID 62 (H): 0.195 0.343 -1.721 -1.639 -1.574 0.433 RESID 63 (H): -0.534 0.758 -0.510 0.264 0.538 -0.041 DATA CS_STAT_INFO N RMS: 2.435 ppm Count: 61 Average Difference: -0.094 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 66 Average Difference: -0.261 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 62 Average Difference: -0.100 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 62 Average Difference: 0.017 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 54 Average Difference: 0.356 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 61 Average Difference: -0.119 +/- 0.489 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 120.867 1.455 RESID 2 (E): HA 4.678 4.678 4.032 0.646 RESID 2 (E): C 175.160 175.160 175.675 -0.515 RESID 2 (E): CA 56.093 56.093 57.462 -1.369 RESID 2 (E): CB 29.175 29.175 30.215 -1.040 RESID 2 (E): H 8.641 8.641 8.422 0.219 RESID 3 (E): N 121.391 121.391 116.962 4.429 RESID 3 (E): HA 4.630 4.630 4.083 0.547 RESID 3 (E): C 176.097 176.097 175.344 0.753 RESID 3 (E): CA 56.087 56.087 56.918 -0.831 RESID 3 (E): CB 29.184 29.184 29.838 -0.654 RESID 3 (E): H 8.448 8.448 8.262 0.186 RESID 4 (G): N 109.002 109.002 107.646 1.356 RESID 4 (G): C 174.407 174.407 172.892 1.515 RESID 4 (G): CA 45.445 45.445 45.011 0.434 RESID 4 (G): H 8.333 8.333 8.346 -0.013 RESID 5 (G): N 107.419 107.419 108.388 -0.969 RESID 5 (G): C 173.914 173.914 173.359 0.555 RESID 5 (G): CA 45.490 45.490 44.658 0.832 RESID 5 (G): H 8.120 8.120 8.382 -0.262 RESID 6 (D): N 117.918 117.918 118.551 -0.633 RESID 6 (D): HA 4.906 4.906 4.666 0.240 RESID 6 (D): C 175.114 175.114 175.470 -0.356 RESID 6 (D): CA 53.119 53.119 53.854 -0.735 RESID 6 (D): CB 37.959 37.959 41.294 -3.335 RESID 6 (D): H 8.204 8.204 8.046 0.158 RESID 7 (F): N 119.801 119.801 120.453 -0.652 RESID 7 (F): HA 4.710 4.710 4.347 0.363 RESID 7 (F): C 175.789 175.789 176.036 -0.247 RESID 7 (F): CA 58.676 58.676 58.813 -0.137 RESID 7 (F): CB 39.169 39.169 39.747 -0.578 RESID 7 (F): H 8.072 8.072 8.160 -0.088 RESID 8 (D): N 117.963 117.963 124.643 -6.680 RESID 8 (D): HA 4.777 4.777 4.846 -0.069 RESID 8 (D): C 174.919 174.919 176.621 -1.702 RESID 8 (D): CA 53.580 53.580 53.665 -0.085 RESID 8 (D): CB 37.723 37.723 40.510 -2.787 RESID 8 (D): H 8.184 8.184 8.608 -0.424 RESID 9 (N): N 117.736 117.736 118.845 -1.109 RESID 9 (N): HA 4.790 4.790 4.338 0.452 RESID 9 (N): C 174.974 174.974 176.615 -1.641 RESID 9 (N): CA 53.736 53.736 56.036 -2.300 RESID 9 (N): CB 38.570 38.570 38.056 0.514 RESID 9 (N): H 8.080 8.080 8.447 -0.367 RESID 10 (Y): N 119.580 119.580 116.546 3.034 RESID 10 (Y): HA 4.626 4.626 4.380 0.246 RESID 10 (Y): C 175.935 175.935 174.549 1.386 RESID 10 (Y): CA 58.779 58.779 58.168 0.611 RESID 10 (Y): CB 38.514 38.514 36.262 2.252 RESID 10 (Y): H 7.869 7.869 7.898 -0.029 RESID 11 (Y): N 120.254 120.254 118.037 2.217 RESID 11 (Y): HA 4.619 4.619 4.636 -0.017 RESID 11 (Y): C 176.666 176.666 175.686 0.980 RESID 11 (Y): CA 58.856 58.856 57.998 0.858 RESID 11 (Y): CB 38.488 38.488 38.926 -0.438 RESID 11 (Y): H 7.906 7.906 7.917 -0.011 RESID 12 (G): N 108.226 108.226 105.721 2.505 RESID 12 (G): C 174.314 174.314 173.416 0.898 RESID 12 (G): CA 45.780 45.780 45.828 -0.048 RESID 12 (G): H 7.817 7.817 7.825 -0.008 RESID 13 (A): N 122.970 122.970 122.884 0.086 RESID 13 (A): HA 4.470 4.470 4.521 -0.051 RESID 13 (A): C 178.137 178.137 177.907 0.230 RESID 13 (A): CA 53.450 53.450 52.704 0.746 RESID 13 (A): CB 18.683 18.683 19.712 -1.030 RESID 13 (A): H 7.913 7.913 7.913 0.000 RESID 14 (D): N 116.374 116.374 119.175 -2.801 RESID 14 (D): HA 4.875 4.875 4.670 0.205 RESID 14 (D): C 175.450 175.450 177.349 -1.899 RESID 14 (D): CA 53.640 53.640 55.270 -1.630 RESID 14 (D): CB 37.862 37.862 41.200 -3.338 RESID 14 (D): H 8.348 8.348 8.471 -0.123 RESID 15 (N): N 118.423 118.423 115.900 2.523 RESID 15 (N): HA 4.870 4.870 4.378 0.492 RESID 15 (N): C 176.054 176.054 175.326 0.728 RESID 15 (N): CA 54.428 54.428 55.458 -1.030 RESID 15 (N): CB 38.682 38.682 38.677 0.005 RESID 15 (N): H 8.272 8.272 8.758 -0.486 RESID 16 (Q): N 120.129 120.129 114.319 5.810 RESID 16 (Q): HA 4.416 4.416 4.304 0.112 RESID 16 (Q): C 177.337 177.337 177.118 0.219 RESID 16 (Q): CA 58.256 58.256 57.599 0.657 RESID 16 (Q): CB 28.784 28.784 28.901 -0.117 RESID 16 (Q): H 8.481 8.481 7.927 0.554 RESID 17 (S): N 115.051 115.051 116.630 -1.579 RESID 17 (S): HA 4.505 4.505 4.315 0.190 RESID 17 (S): C 175.596 175.596 176.222 -0.626 RESID 17 (S): CA 60.767 60.767 60.652 0.115 RESID 17 (S): CB 63.325 63.325 63.243 0.082 RESID 17 (S): H 8.380 8.380 8.254 0.126 RESID 18 (E): N 120.901 120.901 120.640 0.261 RESID 18 (E): HA 4.459 4.459 4.178 0.281 RESID 18 (E): C 177.867 177.867 177.508 0.359 RESID 18 (E): CA 58.223 58.223 58.929 -0.706 RESID 18 (E): CB 28.065 28.065 28.922 -0.858 RESID 18 (E): H 8.233 8.233 8.437 -0.204 RESID 19 (C): N 118.899 118.899 116.374 2.525 RESID 19 (C): HA 4.476 4.476 4.544 -0.068 RESID 19 (C): C 175.896 175.896 176.195 -0.299 RESID 19 (C): CA 61.262 61.262 61.357 -0.095 RESID 19 (C): CB 27.059 27.059 29.491 -2.432 RESID 19 (C): H 8.245 8.245 7.585 0.660 RESID 20 (E): N 120.324 120.324 120.907 -0.583 RESID 20 (E): HA 4.327 4.327 4.164 0.163 RESID 20 (E): C 177.163 177.163 177.620 -0.457 RESID 20 (E): CA 58.372 58.372 58.260 0.112 RESID 20 (E): CB 28.044 28.044 28.165 -0.121 RESID 20 (E): H 8.299 8.299 7.861 0.438 RESID 21 (Y): N 118.601 118.601 121.714 -3.113 RESID 21 (Y): HA 4.605 4.605 4.281 0.324 RESID 21 (Y): C 177.166 177.166 176.804 0.362 RESID 21 (Y): CA 60.406 60.406 61.910 -1.504 RESID 21 (Y): CB 38.478 38.478 38.300 0.178 RESID 21 (Y): H 8.165 8.165 8.885 -0.720 RESID 22 (T): N 112.362 112.362 108.699 3.663 RESID 22 (T): HA 4.203 4.203 3.237 0.966 RESID 22 (T): C 176.226 176.226 175.331 0.895 RESID 22 (T): CA 64.825 64.825 63.682 1.143 RESID 22 (T): CB 69.471 69.471 68.003 1.468 RESID 22 (T): H 8.063 8.063 8.149 -0.086 RESID 23 (D): N 121.414 121.414 120.806 0.608 RESID 23 (D): HA 4.743 4.743 4.737 0.006 RESID 23 (D): C 176.664 176.664 177.395 -0.731 RESID 23 (D): CA 55.159 55.159 56.575 -1.416 RESID 23 (D): CB 37.475 37.475 42.158 -4.683 RESID 23 (D): H 8.355 8.355 7.663 0.692 RESID 24 (W): N 121.858 121.858 123.163 -1.305 RESID 24 (W): HA 4.640 4.640 4.074 0.566 RESID 24 (W): C 178.311 178.311 177.655 0.656 RESID 24 (W): CA 59.644 59.644 61.227 -1.583 RESID 24 (W): CB 28.743 28.743 29.511 -0.768 RESID 24 (W): H 8.363 8.363 8.783 -0.420 RESID 25 (K): N 120.099 120.099 117.789 2.310 RESID 25 (K): HA 4.076 4.076 2.386 1.690 RESID 25 (K): C 177.946 177.946 177.850 0.096 RESID 25 (K): CA 58.134 58.134 58.150 -0.016 RESID 25 (K): CB 32.270 32.270 31.799 0.471 RESID 25 (K): H 8.291 8.291 7.494 0.797 RESID 26 (S): N 113.558 113.558 113.072 0.486 RESID 26 (S): HA 4.541 4.541 4.375 0.166 RESID 26 (S): C 175.212 175.212 176.200 -0.988 RESID 26 (S): CA 59.813 59.813 60.640 -0.827 RESID 26 (S): CB 63.672 63.672 64.487 -0.815 RESID 26 (S): H 8.088 8.088 7.896 0.192 RESID 27 (S): N 116.456 116.456 118.257 -1.801 RESID 27 (S): HA 4.534 4.534 4.408 0.126 RESID 27 (S): C 175.216 175.216 175.309 -0.093 RESID 27 (S): CA 60.042 60.042 60.205 -0.163 RESID 27 (S): CB 63.782 63.782 62.953 0.829 RESID 27 (S): H 8.025 8.025 8.560 -0.535 RESID 28 (G): N 108.769 108.769 107.501 1.268 RESID 28 (G): C 174.198 174.198 174.150 0.048 RESID 28 (G): CA 45.875 45.875 44.571 1.304 RESID 28 (G): H 8.051 8.051 7.600 0.451 RESID 29 (A): N 121.719 121.719 122.742 -1.023 RESID 29 (A): HA 4.411 4.411 4.507 -0.096 RESID 29 (A): C 177.554 177.554 176.966 0.588 RESID 29 (A): CA 53.085 53.085 52.408 0.677 RESID 29 (A): CB 18.774 18.774 18.668 0.106 RESID 29 (A): H 7.749 7.749 7.609 0.140 RESID 30 (L): N 118.220 118.220 113.407 4.813 RESID 30 (L): HA 4.546 4.546 4.686 -0.140 RESID 30 (L): C 176.978 176.978 177.695 -0.717 RESID 30 (L): CA 55.667 55.667 56.113 -0.446 RESID 30 (L): CB 42.756 42.756 42.792 -0.036 RESID 30 (L): H 7.660 7.660 7.435 0.225 RESID 31 (I): N 118.934 118.934 120.779 -1.845 RESID 31 (I): HA 4.385 4.385 4.186 0.199 RESID 31 (I): C 175.025 175.025 174.995 0.030 RESID 31 (I): CA 62.676 62.676 66.179 -3.503 RESID 31 (I): CB 37.571 37.571 35.271 2.300 RESID 31 (I): H 7.446 7.446 7.673 -0.227 RESID 32 (P): HA 4.479 4.479 4.282 0.197 RESID 32 (P): C 177.601 177.601 178.147 -0.546 RESID 32 (P): CA 65.320 65.320 66.018 -0.698 RESID 32 (P): CB 31.235 31.235 30.699 0.536 RESID 33 (A): N 118.822 118.822 121.898 -3.076 RESID 33 (A): HA 4.367 4.367 4.132 0.235 RESID 33 (A): C 179.269 179.269 179.780 -0.511 RESID 33 (A): CA 54.817 54.817 55.125 -0.308 RESID 33 (A): CB 17.892 17.892 18.327 -0.435 RESID 33 (A): H 7.293 7.293 7.501 -0.208 RESID 34 (I): N 116.953 116.953 118.923 -1.970 RESID 34 (I): HA 4.090 4.090 3.675 0.415 RESID 34 (I): C 177.061 177.061 178.475 -1.414 RESID 34 (I): CA 63.985 63.985 64.915 -0.930 RESID 34 (I): CB 38.119 38.119 37.111 1.008 RESID 34 (I): H 7.766 7.766 7.735 0.031 RESID 35 (Y): N 118.432 118.432 119.575 -1.143 RESID 35 (Y): HA 4.368 4.368 4.068 0.300 RESID 35 (Y): C 178.052 178.052 178.560 -0.508 RESID 35 (Y): CA 61.122 61.122 62.540 -1.418 RESID 35 (Y): CB 37.936 37.936 38.452 -0.516 RESID 35 (Y): H 7.988 7.988 7.927 0.061 RESID 36 (M): N 117.042 117.042 117.973 -0.931 RESID 36 (M): HA 4.534 4.534 4.214 0.320 RESID 36 (M): C 177.734 177.734 178.839 -1.105 RESID 36 (M): CA 58.272 58.272 57.807 0.465 RESID 36 (M): CB 31.979 31.979 32.078 -0.099 RESID 36 (M): H 7.934 7.934 8.584 -0.650 RESID 37 (L): N 120.539 120.539 120.215 0.324 RESID 37 (L): HA 4.343 4.343 4.064 0.279 RESID 37 (L): C 178.746 178.746 178.504 0.242 RESID 37 (L): CA 58.712 58.712 58.305 0.407 RESID 37 (L): CB 42.038 42.038 42.073 -0.035 RESID 37 (L): H 8.013 8.013 8.496 -0.483 RESID 38 (V): N 117.729 117.729 116.962 0.767 RESID 38 (V): HA 3.777 3.777 3.865 -0.088 RESID 38 (V): C 179.009 179.009 177.093 1.916 RESID 38 (V): CA 67.199 67.199 64.924 2.275 RESID 38 (V): CB 31.665 31.665 32.330 -0.665 RESID 38 (V): H 8.360 8.360 7.669 0.691 RESID 39 (F): N 120.549 120.549 122.567 -2.018 RESID 39 (F): HA 4.425 4.425 4.446 -0.021 RESID 39 (F): C 179.129 179.129 176.982 2.147 RESID 39 (F): CA 61.522 61.522 61.496 0.026 RESID 39 (F): CB 39.103 39.103 40.245 -1.142 RESID 39 (F): H 8.225 8.225 7.971 0.254 RESID 40 (L): N 122.778 122.778 115.899 6.879 RESID 40 (L): HA 4.167 4.167 4.333 -0.166 RESID 40 (L): C 180.673 180.673 176.966 3.707 RESID 40 (L): CA 58.638 58.638 57.111 1.527 RESID 40 (L): CB 42.164 42.164 41.025 1.139 RESID 40 (L): H 8.874 8.874 8.343 0.531 RESID 41 (L): N 122.144 122.144 119.162 2.982 RESID 41 (L): HA 4.236 4.236 4.445 -0.209 RESID 41 (L): C 180.709 180.709 178.424 2.285 RESID 41 (L): CA 58.470 58.470 56.597 1.873 RESID 41 (L): CB 41.778 41.778 42.909 -1.131 RESID 41 (L): H 9.193 9.193 7.574 1.619 RESID 42 (G): N 107.124 107.124 104.050 3.074 RESID 42 (G): C 176.537 176.537 174.653 1.884 RESID 42 (G): CA 46.733 46.733 45.796 0.937 RESID 42 (G): H 8.755 8.755 7.817 0.938 RESID 43 (T): N 113.411 113.411 115.126 -1.715 RESID 43 (T): HA 4.299 4.299 4.537 -0.238 RESID 43 (T): C 176.797 176.797 173.933 2.864 RESID 43 (T): CA 64.990 64.990 60.931 4.059 RESID 43 (T): CB 69.731 69.731 68.946 0.785 RESID 43 (T): H 8.179 8.179 7.793 0.386 RESID 44 (T): N 114.667 114.667 116.951 -2.284 RESID 44 (T): HA 4.366 4.366 4.482 -0.116 RESID 44 (T): C 176.375 176.375 175.270 1.105 RESID 44 (T): CA 64.833 64.833 64.514 0.319 RESID 44 (T): CB 69.988 69.988 70.704 -0.716 RESID 44 (T): H 8.026 8.026 7.793 0.233 RESID 45 (G): N 109.336 109.336 109.619 -0.283 RESID 45 (G): C 174.924 174.924 174.939 -0.015 RESID 45 (G): CA 46.727 46.727 45.301 1.426 RESID 45 (G): H 8.261 8.261 8.226 0.035 RESID 46 (N): N 117.547 117.547 118.747 -1.200 RESID 46 (N): HA 4.739 4.739 4.561 0.178 RESID 46 (N): C 176.815 176.815 177.084 -0.269 RESID 46 (N): CA 55.350 55.350 54.799 0.551 RESID 46 (N): CB 38.493 38.493 37.871 0.622 RESID 46 (N): H 8.083 8.083 7.900 0.183 RESID 47 (G): N 106.960 106.960 108.674 -1.714 RESID 47 (G): C 175.001 175.001 175.885 -0.884 RESID 47 (G): CA 46.987 46.987 46.562 0.425 RESID 47 (G): H 8.318 8.318 8.191 0.127 RESID 48 (L): N 120.991 120.991 121.997 -1.006 RESID 48 (L): HA 4.489 4.489 4.056 0.433 RESID 48 (L): C 180.375 180.375 178.709 1.666 RESID 48 (L): CA 58.248 58.248 57.682 0.566 RESID 48 (L): CB 42.047 42.047 41.907 0.140 RESID 48 (L): H 7.999 7.999 7.618 0.381 RESID 49 (V): N 121.040 121.040 118.601 2.439 RESID 49 (V): HA 3.833 3.833 3.676 0.157 RESID 49 (V): C 178.016 178.016 178.053 -0.037 RESID 49 (V): CA 67.217 67.217 66.837 0.381 RESID 49 (V): CB 31.940 31.940 31.381 0.559 RESID 49 (V): H 7.989 7.989 7.381 0.608 RESID 50 (L): N 119.986 119.986 119.036 0.950 RESID 50 (L): HA 4.197 4.197 4.030 0.167 RESID 50 (L): C 178.823 178.823 179.649 -0.826 RESID 50 (L): CA 58.690 58.690 57.817 0.873 RESID 50 (L): CB 41.665 41.665 41.254 0.411 RESID 50 (L): H 7.926 7.926 7.917 0.009 RESID 51 (W): N 117.842 117.842 121.447 -3.605 RESID 51 (W): HA 4.687 4.687 4.427 0.260 RESID 51 (W): C 178.729 178.729 178.420 0.309 RESID 51 (W): CA 60.380 60.380 61.086 -0.706 RESID 51 (W): CB 29.541 29.541 29.962 -0.421 RESID 51 (W): H 8.525 8.525 8.513 0.012 RESID 52 (T): N 114.722 114.722 117.822 -3.100 RESID 52 (T): HA 4.007 4.007 3.696 0.311 RESID 52 (T): C 176.228 176.228 176.930 -0.702 RESID 52 (T): CA 67.517 67.517 67.338 0.179 RESID 52 (T): CB 69.051 69.051 69.043 0.008 RESID 52 (T): H 8.248 8.248 8.709 -0.461 RESID 53 (V): N 123.008 123.008 122.250 0.758 RESID 53 (V): HA 3.748 3.748 3.703 0.045 RESID 53 (V): C 178.474 178.474 176.883 1.591 RESID 53 (V): CA 67.455 67.455 66.475 0.980 RESID 53 (V): CB 31.840 31.840 31.416 0.424 RESID 53 (V): H 8.634 8.634 8.837 -0.203 RESID 54 (F): N 119.554 119.554 117.544 2.010 RESID 54 (F): HA 4.410 4.410 4.171 0.239 RESID 54 (F): C 179.173 179.173 176.825 2.348 RESID 54 (F): CA 61.087 61.087 61.412 -0.325 RESID 54 (F): CB 38.790 38.790 38.709 0.081 RESID 54 (F): H 8.860 8.860 7.709 1.151 RESID 55 (R): N 118.355 118.355 116.026 2.329 RESID 55 (R): HA 4.120 4.120 4.410 -0.290 RESID 55 (R): C 178.719 178.719 176.140 2.579 RESID 55 (R): CA 58.976 58.976 56.713 2.263 RESID 55 (R): CB 30.078 30.078 30.686 -0.608 RESID 55 (R): H 8.296 8.296 7.589 0.707 RESID 56 (K): N 119.698 119.698 118.369 1.329 RESID 56 (K): HA 4.293 4.293 4.381 -0.088 RESID 56 (K): C 178.742 178.742 177.097 1.645 RESID 56 (K): CA 59.051 59.051 57.543 1.508 RESID 56 (K): CB 32.771 32.771 34.065 -1.294 RESID 56 (K): H 8.377 8.377 8.166 0.211 RESID 57 (K): N 119.104 119.104 120.011 -0.907 RESID 57 (K): HA 4.345 4.345 4.514 -0.169 RESID 57 (K): C 178.311 178.311 177.876 0.435 RESID 57 (K): CA 58.132 58.132 58.016 0.116 RESID 57 (K): CB 32.690 32.690 33.785 -1.095 RESID 57 (K): H 8.610 8.610 8.287 0.323 RESID 58 (G): N 106.684 106.684 107.606 -0.922 RESID 58 (G): C 174.451 174.451 174.956 -0.505 RESID 58 (G): CA 45.913 45.913 46.187 -0.274 RESID 58 (G): H 8.154 8.154 7.591 0.563 RESID 59 (H): N 116.995 116.995 118.795 -1.800 RESID 59 (H): HA 4.775 4.775 4.172 0.603 RESID 59 (H): C 174.529 174.529 176.051 -1.522 RESID 59 (H): CA 56.140 56.140 58.932 -2.792 RESID 59 (H): CB 28.627 28.627 29.599 -0.972 RESID 59 (H): H 8.106 8.106 8.246 -0.140 RESID 60 (H): N 117.887 117.887 116.650 1.237 RESID 60 (H): HA 4.846 4.846 4.071 0.775 RESID 60 (H): C 174.247 174.247 174.844 -0.597 RESID 60 (H): CA 55.907 55.907 58.010 -2.103 RESID 60 (H): CB 29.050 29.050 30.435 -1.385 RESID 60 (H): H 8.425 8.425 8.290 0.135 RESID 61 (H): N 118.329 118.329 112.375 5.954 RESID 61 (H): HA 4.873 4.873 4.529 0.344 RESID 61 (H): C 174.139 174.139 174.585 -0.446 RESID 61 (H): CA 55.794 55.794 56.295 -0.501 RESID 61 (H): CB 29.270 29.270 32.046 -2.776 RESID 61 (H): H 8.573 8.573 8.457 0.116 RESID 62 (H): N 118.968 118.968 117.303 1.665 RESID 62 (H): HA 4.875 4.875 4.624 0.251 RESID 62 (H): C 173.827 173.827 174.544 -0.717 RESID 62 (H): CA 55.768 55.768 57.511 -1.743 RESID 62 (H): CB 29.268 29.268 31.263 -1.995 RESID 62 (H): H 8.662 8.662 8.037 0.625 RESID 63 (H): N 118.949 118.949 121.206 -2.257 RESID 63 (H): HA 4.850 4.850 4.527 0.323 RESID 63 (H): C 173.433 173.433 175.039 -1.606 RESID 63 (H): CA 55.789 55.789 56.145 -0.356 RESID 63 (H): CB 29.462 29.462 29.198 0.264 RESID 63 (H): H 8.518 8.518 8.605 -0.087 N HA C CA CB H RESID 3 (E): 4.429 0.547 0.753 -0.831 -0.654 0.186 RESID 4 (G): 1.356 ----- 1.515 0.434 ----- -0.013 RESID 5 (G): -0.969 ----- 0.555 0.832 ----- -0.262 RESID 6 (D): -0.633 0.240 -0.356 -0.735 -3.335 0.158 RESID 7 (F): -0.652 0.363 -0.247 -0.137 -0.578 -0.088 RESID 8 (D): -6.680 -0.069 -1.702 -0.085 -2.787 -0.424 RESID 9 (N): -1.109 0.452 -1.641 -2.300 0.514 -0.367 RESID 10 (Y): 3.034 0.246 1.386 0.611 2.252 -0.029 RESID 11 (Y): 2.217 -0.017 0.980 0.858 -0.438 -0.011 RESID 12 (G): 2.505 ----- 0.898 -0.048 ----- -0.008 RESID 13 (A): 0.086 -0.051 0.230 0.746 -1.030 0.000 RESID 14 (D): -2.801 0.205 -1.899 -1.630 -3.338 -0.123 RESID 15 (N): 2.523 0.492 0.728 -1.030 0.005 -0.486 RESID 16 (Q): 5.810 0.112 0.219 0.657 -0.117 0.554 RESID 17 (S): -1.579 0.190 -0.626 0.115 0.082 0.126 RESID 18 (E): 0.261 0.281 0.359 -0.706 -0.858 -0.204 RESID 19 (C): 2.525 -0.068 -0.299 -0.095 -2.432 0.660 RESID 20 (E): -0.583 0.163 -0.457 0.112 -0.121 0.438 RESID 21 (Y): -3.113 0.324 0.362 -1.504 0.178 -0.720 RESID 22 (T): 3.663 0.966 0.895 1.143 1.468 -0.086 RESID 23 (D): 0.608 0.006 -0.731 -1.416 -4.683 0.692 RESID 24 (W): -1.305 0.566 0.656 -1.583 -0.768 -0.420 RESID 25 (K): 2.310 1.690 0.096 -0.016 0.471 0.797 RESID 26 (S): 0.486 0.166 -0.988 -0.827 -0.815 0.192 RESID 27 (S): -1.801 0.126 -0.093 -0.163 0.829 -0.535 RESID 28 (G): 1.268 ----- 0.048 1.304 ----- 0.451 RESID 29 (A): -1.023 -0.096 0.588 0.677 0.106 0.140 RESID 30 (L): 4.813 -0.140 -0.717 -0.446 -0.036 0.225 RESID 31 (I): -1.845 0.199 0.030 -3.503 2.300 -0.227 RESID 32 (P): ----- 0.197 -0.546 -0.698 0.536 ----- RESID 33 (A): -3.076 0.235 -0.511 -0.308 -0.435 -0.208 RESID 34 (I): -1.970 0.415 -1.414 -0.930 1.008 0.031 RESID 35 (Y): -1.143 0.300 -0.508 -1.418 -0.516 0.061 RESID 36 (M): -0.931 0.320 -1.105 0.465 -0.099 -0.650 RESID 37 (L): 0.324 0.279 0.242 0.407 -0.035 -0.483 RESID 38 (V): 0.767 -0.088 1.916 2.275 -0.665 0.691 RESID 39 (F): -2.018 -0.021 2.147 0.026 -1.142 0.254 RESID 40 (L): 6.879 -0.166 3.707 1.527 1.139 0.531 RESID 41 (L): 2.982 -0.209 2.285 1.873 -1.131 1.619 RESID 42 (G): 3.074 ----- 1.884 0.937 ----- 0.938 RESID 43 (T): -1.715 -0.238 2.864 4.059 0.785 0.386 RESID 44 (T): -2.284 -0.116 1.105 0.319 -0.716 0.233 RESID 45 (G): -0.283 ----- -0.015 1.426 ----- 0.035 RESID 46 (N): -1.200 0.178 -0.269 0.551 0.622 0.183 RESID 47 (G): -1.714 ----- -0.884 0.425 ----- 0.127 RESID 48 (L): -1.006 0.433 1.666 0.566 0.140 0.381 RESID 49 (V): 2.439 0.157 -0.037 0.381 0.559 0.608 RESID 50 (L): 0.950 0.167 -0.826 0.873 0.411 0.009 RESID 51 (W): -3.605 0.260 0.309 -0.706 -0.421 0.012 RESID 52 (T): -3.100 0.311 -0.702 0.179 0.008 -0.461 RESID 53 (V): 0.758 0.045 1.591 0.980 0.424 -0.203 RESID 54 (F): 2.010 0.239 2.348 -0.325 0.081 1.151 RESID 55 (R): 2.329 -0.290 2.579 2.263 -0.608 0.707 RESID 56 (K): 1.329 -0.088 1.645 1.508 -1.294 0.211 RESID 57 (K): -0.907 -0.169 0.435 0.116 -1.095 0.323 RESID 58 (G): -0.922 ----- -0.505 -0.274 ----- 0.563 RESID 59 (H): -1.800 0.603 -1.522 -2.792 -0.972 -0.140 RESID 60 (H): 1.237 0.775 -0.597 -2.103 -1.385 0.135 RESID 61 (H): 5.954 0.344 -0.446 -0.501 -2.776 0.116 RESID 62 (H): 1.665 0.251 -0.717 -1.743 -1.995 0.625 RESID 63 (H): -2.257 0.323 -1.606 -0.356 0.264 -0.087 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 61 Average Difference: -0.295 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 66 Average Difference: -0.209 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 62 Average Difference: -0.235 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 62 Average Difference: 0.031 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 54 Average Difference: 0.447 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 61 Average Difference: -0.140 +/- 0.444 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 123.992 -1.670 RESID 2 (E): HA 4.678 4.678 4.460 0.218 RESID 2 (E): C 175.160 175.160 175.476 -0.316 RESID 2 (E): CA 56.093 56.093 56.580 -0.487 RESID 2 (E): CB 29.175 29.175 29.078 0.097 RESID 2 (E): H 8.641 8.641 8.571 0.070 RESID 3 (E): N 121.391 121.391 123.242 -1.851 RESID 3 (E): HA 4.630 4.630 4.436 0.194 RESID 3 (E): C 176.097 176.097 176.027 0.070 RESID 3 (E): CA 56.087 56.087 57.529 -1.442 RESID 3 (E): CB 29.184 29.184 29.848 -0.663 RESID 3 (E): H 8.448 8.448 8.324 0.124 RESID 4 (G): N 109.002 109.002 107.981 1.021 RESID 4 (G): C 174.407 174.407 174.551 -0.144 RESID 4 (G): CA 45.445 45.445 44.989 0.456 RESID 4 (G): H 8.333 8.333 8.487 -0.154 RESID 5 (G): N 107.419 107.419 110.166 -2.747 RESID 5 (G): C 173.914 173.914 172.451 1.463 RESID 5 (G): CA 45.490 45.490 44.870 0.620 RESID 5 (G): H 8.120 8.120 8.109 0.011 RESID 6 (D): N 117.918 117.918 121.522 -3.604 RESID 6 (D): HA 4.906 4.906 4.981 -0.075 RESID 6 (D): C 175.114 175.114 174.846 0.268 RESID 6 (D): CA 53.119 53.119 53.446 -0.327 RESID 6 (D): CB 37.959 37.959 40.960 -3.001 RESID 6 (D): H 8.204 8.204 8.609 -0.405 RESID 7 (F): N 119.801 119.801 119.425 0.376 RESID 7 (F): HA 4.710 4.710 4.555 0.155 RESID 7 (F): C 175.789 175.789 175.207 0.582 RESID 7 (F): CA 58.676 58.676 57.207 1.469 RESID 7 (F): CB 39.169 39.169 41.737 -2.568 RESID 7 (F): H 8.072 8.072 8.180 -0.108 RESID 8 (D): N 117.963 117.963 119.915 -1.952 RESID 8 (D): HA 4.777 4.777 4.755 0.022 RESID 8 (D): C 174.919 174.919 177.244 -2.325 RESID 8 (D): CA 53.580 53.580 55.092 -1.512 RESID 8 (D): CB 37.723 37.723 40.165 -2.442 RESID 8 (D): H 8.184 8.184 8.680 -0.496 RESID 9 (N): N 117.736 117.736 118.386 -0.650 RESID 9 (N): HA 4.790 4.790 4.409 0.381 RESID 9 (N): C 174.974 174.974 175.737 -0.763 RESID 9 (N): CA 53.736 53.736 54.806 -1.070 RESID 9 (N): CB 38.570 38.570 38.254 0.316 RESID 9 (N): H 8.080 8.080 8.447 -0.367 RESID 10 (Y): N 119.580 119.580 121.469 -1.889 RESID 10 (Y): HA 4.626 4.626 4.065 0.561 RESID 10 (Y): C 175.935 175.935 175.599 0.336 RESID 10 (Y): CA 58.779 58.779 58.796 -0.017 RESID 10 (Y): CB 38.514 38.514 35.916 2.598 RESID 10 (Y): H 7.869 7.869 7.492 0.377 RESID 11 (Y): N 120.254 120.254 119.099 1.155 RESID 11 (Y): HA 4.619 4.619 4.161 0.458 RESID 11 (Y): C 176.666 176.666 176.080 0.586 RESID 11 (Y): CA 58.856 58.856 59.085 -0.229 RESID 11 (Y): CB 38.488 38.488 35.053 3.435 RESID 11 (Y): H 7.906 7.906 8.480 -0.574 RESID 12 (G): N 108.226 108.226 104.475 3.751 RESID 12 (G): C 174.314 174.314 173.964 0.350 RESID 12 (G): CA 45.780 45.780 45.866 -0.086 RESID 12 (G): H 7.817 7.817 8.032 -0.215 RESID 13 (A): N 122.970 122.970 121.859 1.111 RESID 13 (A): HA 4.470 4.470 4.423 0.047 RESID 13 (A): C 178.137 178.137 177.561 0.576 RESID 13 (A): CA 53.450 53.450 52.906 0.544 RESID 13 (A): CB 18.683 18.683 20.132 -1.449 RESID 13 (A): H 7.913 7.913 8.118 -0.205 RESID 14 (D): N 116.374 116.374 119.418 -3.044 RESID 14 (D): HA 4.875 4.875 4.453 0.422 RESID 14 (D): C 175.450 175.450 177.348 -1.898 RESID 14 (D): CA 53.640 53.640 55.880 -2.240 RESID 14 (D): CB 37.862 37.862 40.625 -2.763 RESID 14 (D): H 8.348 8.348 7.987 0.361 RESID 15 (N): N 118.423 118.423 118.867 -0.444 RESID 15 (N): HA 4.870 4.870 4.423 0.447 RESID 15 (N): C 176.054 176.054 175.630 0.424 RESID 15 (N): CA 54.428 54.428 56.111 -1.683 RESID 15 (N): CB 38.682 38.682 38.128 0.554 RESID 15 (N): H 8.272 8.272 8.940 -0.668 RESID 16 (Q): N 120.129 120.129 115.063 5.066 RESID 16 (Q): HA 4.416 4.416 4.429 -0.013 RESID 16 (Q): C 177.337 177.337 175.050 2.287 RESID 16 (Q): CA 58.256 58.256 56.859 1.397 RESID 16 (Q): CB 28.784 28.784 28.640 0.144 RESID 16 (Q): H 8.481 8.481 8.281 0.200 RESID 17 (S): N 115.051 115.051 117.919 -2.868 RESID 17 (S): HA 4.505 4.505 4.432 0.073 RESID 17 (S): C 175.596 175.596 176.435 -0.839 RESID 17 (S): CA 60.767 60.767 59.881 0.886 RESID 17 (S): CB 63.325 63.325 64.631 -1.306 RESID 17 (S): H 8.380 8.380 7.924 0.456 RESID 18 (E): N 120.901 120.901 122.761 -1.860 RESID 18 (E): HA 4.459 4.459 4.076 0.383 RESID 18 (E): C 177.867 177.867 178.294 -0.427 RESID 18 (E): CA 58.223 58.223 59.562 -1.339 RESID 18 (E): CB 28.065 28.065 29.114 -1.049 RESID 18 (E): H 8.233 8.233 8.949 -0.716 RESID 19 (C): N 118.899 118.899 116.109 2.790 RESID 19 (C): HA 4.476 4.476 4.338 0.138 RESID 19 (C): C 175.896 175.896 176.264 -0.368 RESID 19 (C): CA 61.262 61.262 61.907 -0.645 RESID 19 (C): CB 27.059 27.059 27.326 -0.267 RESID 19 (C): H 8.245 8.245 8.300 -0.055 RESID 20 (E): N 120.324 120.324 119.041 1.283 RESID 20 (E): HA 4.327 4.327 4.333 -0.006 RESID 20 (E): C 177.163 177.163 177.760 -0.597 RESID 20 (E): CA 58.372 58.372 57.778 0.594 RESID 20 (E): CB 28.044 28.044 30.049 -2.005 RESID 20 (E): H 8.299 8.299 8.313 -0.014 RESID 21 (Y): N 118.601 118.601 121.912 -3.311 RESID 21 (Y): HA 4.605 4.605 4.332 0.273 RESID 21 (Y): C 177.166 177.166 177.282 -0.116 RESID 21 (Y): CA 60.406 60.406 61.911 -1.505 RESID 21 (Y): CB 38.478 38.478 38.816 -0.338 RESID 21 (Y): H 8.165 8.165 8.414 -0.249 RESID 22 (T): N 112.362 112.362 110.540 1.822 RESID 22 (T): HA 4.203 4.203 4.293 -0.090 RESID 22 (T): C 176.226 176.226 175.062 1.164 RESID 22 (T): CA 64.825 64.825 65.060 -0.235 RESID 22 (T): CB 69.471 69.471 68.483 0.988 RESID 22 (T): H 8.063 8.063 7.959 0.104 RESID 23 (D): N 121.414 121.414 122.185 -0.771 RESID 23 (D): HA 4.743 4.743 4.684 0.059 RESID 23 (D): C 176.664 176.664 177.486 -0.822 RESID 23 (D): CA 55.159 55.159 56.666 -1.507 RESID 23 (D): CB 37.475 37.475 41.414 -3.939 RESID 23 (D): H 8.355 8.355 7.684 0.671 RESID 24 (W): N 121.858 121.858 123.331 -1.473 RESID 24 (W): HA 4.640 4.640 4.171 0.469 RESID 24 (W): C 178.311 178.311 177.782 0.529 RESID 24 (W): CA 59.644 59.644 60.711 -1.067 RESID 24 (W): CB 28.743 28.743 29.257 -0.514 RESID 24 (W): H 8.363 8.363 8.803 -0.440 RESID 25 (K): N 120.099 120.099 117.534 2.565 RESID 25 (K): HA 4.076 4.076 2.336 1.740 RESID 25 (K): C 177.946 177.946 177.971 -0.025 RESID 25 (K): CA 58.134 58.134 58.103 0.031 RESID 25 (K): CB 32.270 32.270 31.543 0.728 RESID 25 (K): H 8.291 8.291 7.280 1.011 RESID 26 (S): N 113.558 113.558 113.001 0.557 RESID 26 (S): HA 4.541 4.541 4.370 0.171 RESID 26 (S): C 175.212 175.212 176.037 -0.825 RESID 26 (S): CA 59.813 59.813 60.094 -0.281 RESID 26 (S): CB 63.672 63.672 63.990 -0.318 RESID 26 (S): H 8.088 8.088 7.878 0.210 RESID 27 (S): N 116.456 116.456 116.982 -0.526 RESID 27 (S): HA 4.534 4.534 4.415 0.119 RESID 27 (S): C 175.216 175.216 176.582 -1.366 RESID 27 (S): CA 60.042 60.042 60.125 -0.083 RESID 27 (S): CB 63.782 63.782 62.785 0.997 RESID 27 (S): H 8.025 8.025 8.487 -0.462 RESID 28 (G): N 108.769 108.769 109.052 -0.283 RESID 28 (G): C 174.198 174.198 174.016 0.182 RESID 28 (G): CA 45.875 45.875 44.462 1.413 RESID 28 (G): H 8.051 8.051 7.881 0.170 RESID 29 (A): N 121.719 121.719 123.009 -1.290 RESID 29 (A): HA 4.411 4.411 4.481 -0.070 RESID 29 (A): C 177.554 177.554 176.639 0.915 RESID 29 (A): CA 53.085 53.085 52.329 0.756 RESID 29 (A): CB 18.774 18.774 18.305 0.469 RESID 29 (A): H 7.749 7.749 7.524 0.225 RESID 30 (L): N 118.220 118.220 111.839 6.381 RESID 30 (L): HA 4.546 4.546 4.500 0.046 RESID 30 (L): C 176.978 176.978 177.109 -0.131 RESID 30 (L): CA 55.667 55.667 55.980 -0.313 RESID 30 (L): CB 42.756 42.756 42.138 0.619 RESID 30 (L): H 7.660 7.660 7.502 0.158 RESID 31 (I): N 118.934 118.934 121.515 -2.581 RESID 31 (I): HA 4.385 4.385 4.260 0.125 RESID 31 (I): C 175.025 175.025 174.884 0.141 RESID 31 (I): CA 62.676 62.676 64.740 -2.064 RESID 31 (I): CB 37.571 37.571 35.149 2.422 RESID 31 (I): H 7.446 7.446 7.642 -0.196 RESID 32 (P): HA 4.479 4.479 4.262 0.217 RESID 32 (P): C 177.601 177.601 178.084 -0.483 RESID 32 (P): CA 65.320 65.320 65.447 -0.127 RESID 32 (P): CB 31.235 31.235 30.805 0.430 RESID 33 (A): N 118.822 118.822 121.296 -2.474 RESID 33 (A): HA 4.367 4.367 4.095 0.272 RESID 33 (A): C 179.269 179.269 179.536 -0.267 RESID 33 (A): CA 54.817 54.817 55.049 -0.232 RESID 33 (A): CB 17.892 17.892 18.271 -0.379 RESID 33 (A): H 7.293 7.293 7.395 -0.102 RESID 34 (I): N 116.953 116.953 119.468 -2.515 RESID 34 (I): HA 4.090 4.090 3.655 0.435 RESID 34 (I): C 177.061 177.061 178.154 -1.093 RESID 34 (I): CA 63.985 63.985 64.384 -0.399 RESID 34 (I): CB 38.119 38.119 37.521 0.598 RESID 34 (I): H 7.766 7.766 7.943 -0.177 RESID 35 (Y): N 118.432 118.432 118.460 -0.028 RESID 35 (Y): HA 4.368 4.368 4.009 0.359 RESID 35 (Y): C 178.052 178.052 178.095 -0.043 RESID 35 (Y): CA 61.122 61.122 62.344 -1.222 RESID 35 (Y): CB 37.936 37.936 38.194 -0.258 RESID 35 (Y): H 7.988 7.988 7.726 0.262 RESID 36 (M): N 117.042 117.042 118.206 -1.164 RESID 36 (M): HA 4.534 4.534 4.202 0.332 RESID 36 (M): C 177.734 177.734 178.543 -0.809 RESID 36 (M): CA 58.272 58.272 57.704 0.568 RESID 36 (M): CB 31.979 31.979 32.003 -0.024 RESID 36 (M): H 7.934 7.934 8.199 -0.265 RESID 37 (L): N 120.539 120.539 119.890 0.649 RESID 37 (L): HA 4.343 4.343 4.055 0.288 RESID 37 (L): C 178.746 178.746 178.422 0.324 RESID 37 (L): CA 58.712 58.712 57.874 0.838 RESID 37 (L): CB 42.038 42.038 42.004 0.034 RESID 37 (L): H 8.013 8.013 8.158 -0.145 RESID 38 (V): N 117.729 117.729 117.073 0.656 RESID 38 (V): HA 3.777 3.777 3.885 -0.108 RESID 38 (V): C 179.009 179.009 176.962 2.047 RESID 38 (V): CA 67.199 67.199 64.557 2.642 RESID 38 (V): CB 31.665 31.665 32.477 -0.812 RESID 38 (V): H 8.360 8.360 7.654 0.706 RESID 39 (F): N 120.549 120.549 123.111 -2.562 RESID 39 (F): HA 4.425 4.425 4.515 -0.090 RESID 39 (F): C 179.129 179.129 176.533 2.596 RESID 39 (F): CA 61.522 61.522 61.202 0.320 RESID 39 (F): CB 39.103 39.103 40.605 -1.502 RESID 39 (F): H 8.225 8.225 8.190 0.035 RESID 40 (L): N 122.778 122.778 115.926 6.852 RESID 40 (L): HA 4.167 4.167 4.456 -0.289 RESID 40 (L): C 180.673 180.673 176.810 3.863 RESID 40 (L): CA 58.638 58.638 57.148 1.490 RESID 40 (L): CB 42.164 42.164 41.084 1.080 RESID 40 (L): H 8.874 8.874 8.257 0.617 RESID 41 (L): N 122.144 122.144 119.114 3.030 RESID 41 (L): HA 4.236 4.236 4.484 -0.248 RESID 41 (L): C 180.709 180.709 178.314 2.395 RESID 41 (L): CA 58.470 58.470 56.419 2.051 RESID 41 (L): CB 41.778 41.778 43.123 -1.345 RESID 41 (L): H 9.193 9.193 7.579 1.614 RESID 42 (G): N 107.124 107.124 104.127 2.997 RESID 42 (G): C 176.537 176.537 174.592 1.945 RESID 42 (G): CA 46.733 46.733 45.867 0.866 RESID 42 (G): H 8.755 8.755 7.780 0.975 RESID 43 (T): N 113.411 113.411 114.783 -1.372 RESID 43 (T): HA 4.299 4.299 4.471 -0.172 RESID 43 (T): C 176.797 176.797 173.805 2.992 RESID 43 (T): CA 64.990 64.990 60.895 4.095 RESID 43 (T): CB 69.731 69.731 68.749 0.982 RESID 43 (T): H 8.179 8.179 7.638 0.541 RESID 44 (T): N 114.667 114.667 117.120 -2.453 RESID 44 (T): HA 4.366 4.366 4.508 -0.142 RESID 44 (T): C 176.375 176.375 175.209 1.166 RESID 44 (T): CA 64.833 64.833 64.538 0.295 RESID 44 (T): CB 69.988 69.988 70.819 -0.831 RESID 44 (T): H 8.026 8.026 7.718 0.308 RESID 45 (G): N 109.336 109.336 109.276 0.060 RESID 45 (G): C 174.924 174.924 175.183 -0.259 RESID 45 (G): CA 46.727 46.727 44.977 1.750 RESID 45 (G): H 8.261 8.261 8.060 0.201 RESID 46 (N): N 117.547 117.547 120.210 -2.663 RESID 46 (N): HA 4.739 4.739 4.574 0.165 RESID 46 (N): C 176.815 176.815 176.961 -0.146 RESID 46 (N): CA 55.350 55.350 56.010 -0.660 RESID 46 (N): CB 38.493 38.493 38.338 0.155 RESID 46 (N): H 8.083 8.083 7.988 0.095 RESID 47 (G): N 106.960 106.960 108.696 -1.736 RESID 47 (G): C 175.001 175.001 176.201 -1.200 RESID 47 (G): CA 46.987 46.987 46.615 0.372 RESID 47 (G): H 8.318 8.318 8.341 -0.023 RESID 48 (L): N 120.991 120.991 122.014 -1.023 RESID 48 (L): HA 4.489 4.489 4.108 0.381 RESID 48 (L): C 180.375 180.375 178.810 1.565 RESID 48 (L): CA 58.248 58.248 57.864 0.384 RESID 48 (L): CB 42.047 42.047 42.036 0.011 RESID 48 (L): H 7.999 7.999 7.786 0.213 RESID 49 (V): N 121.040 121.040 119.001 2.039 RESID 49 (V): HA 3.833 3.833 3.658 0.175 RESID 49 (V): C 178.016 178.016 178.103 -0.087 RESID 49 (V): CA 67.217 67.217 66.927 0.290 RESID 49 (V): CB 31.940 31.940 31.446 0.494 RESID 49 (V): H 7.989 7.989 7.426 0.563 RESID 50 (L): N 119.986 119.986 119.242 0.744 RESID 50 (L): HA 4.197 4.197 4.061 0.136 RESID 50 (L): C 178.823 178.823 179.555 -0.732 RESID 50 (L): CA 58.690 58.690 58.052 0.638 RESID 50 (L): CB 41.665 41.665 41.539 0.126 RESID 50 (L): H 7.926 7.926 7.991 -0.065 RESID 51 (W): N 117.842 117.842 120.790 -2.948 RESID 51 (W): HA 4.687 4.687 4.440 0.247 RESID 51 (W): C 178.729 178.729 177.805 0.924 RESID 51 (W): CA 60.380 60.380 60.814 -0.434 RESID 51 (W): CB 29.541 29.541 30.059 -0.518 RESID 51 (W): H 8.525 8.525 8.256 0.269 RESID 52 (T): N 114.722 114.722 116.035 -1.313 RESID 52 (T): HA 4.007 4.007 3.711 0.296 RESID 52 (T): C 176.228 176.228 177.226 -0.998 RESID 52 (T): CA 67.517 67.517 67.303 0.214 RESID 52 (T): CB 69.051 69.051 69.022 0.029 RESID 52 (T): H 8.248 8.248 8.617 -0.369 RESID 53 (V): N 123.008 123.008 121.952 1.056 RESID 53 (V): HA 3.748 3.748 3.670 0.078 RESID 53 (V): C 178.474 178.474 177.239 1.235 RESID 53 (V): CA 67.455 67.455 67.206 0.249 RESID 53 (V): CB 31.840 31.840 31.241 0.599 RESID 53 (V): H 8.634 8.634 8.839 -0.205 RESID 54 (F): N 119.554 119.554 118.259 1.295 RESID 54 (F): HA 4.410 4.410 4.092 0.318 RESID 54 (F): C 179.173 179.173 177.030 2.143 RESID 54 (F): CA 61.087 61.087 61.669 -0.582 RESID 54 (F): CB 38.790 38.790 38.464 0.326 RESID 54 (F): H 8.860 8.860 7.786 1.074 RESID 55 (R): N 118.355 118.355 116.894 1.461 RESID 55 (R): HA 4.120 4.120 4.221 -0.101 RESID 55 (R): C 178.719 178.719 176.651 2.068 RESID 55 (R): CA 58.976 58.976 57.370 1.606 RESID 55 (R): CB 30.078 30.078 30.632 -0.554 RESID 55 (R): H 8.296 8.296 7.667 0.629 RESID 56 (K): N 119.698 119.698 119.507 0.191 RESID 56 (K): HA 4.293 4.293 4.318 -0.025 RESID 56 (K): C 178.742 178.742 177.764 0.978 RESID 56 (K): CA 59.051 59.051 57.935 1.116 RESID 56 (K): CB 32.771 32.771 33.666 -0.895 RESID 56 (K): H 8.377 8.377 7.974 0.403 RESID 57 (K): N 119.104 119.104 118.475 0.629 RESID 57 (K): HA 4.345 4.345 4.412 -0.067 RESID 57 (K): C 178.311 178.311 177.362 0.949 RESID 57 (K): CA 58.132 58.132 57.608 0.524 RESID 57 (K): CB 32.690 32.690 33.558 -0.868 RESID 57 (K): H 8.610 8.610 8.275 0.335 RESID 58 (G): N 106.684 106.684 106.038 0.646 RESID 58 (G): C 174.451 174.451 174.801 -0.350 RESID 58 (G): CA 45.913 45.913 45.673 0.240 RESID 58 (G): H 8.154 8.154 7.296 0.858 RESID 59 (H): N 116.995 116.995 118.181 -1.186 RESID 59 (H): HA 4.775 4.775 4.203 0.572 RESID 59 (H): C 174.529 174.529 175.609 -1.080 RESID 59 (H): CA 56.140 56.140 59.172 -3.032 RESID 59 (H): CB 28.627 28.627 29.860 -1.233 RESID 59 (H): H 8.106 8.106 8.096 0.010 RESID 60 (H): N 117.887 117.887 117.627 0.260 RESID 60 (H): HA 4.846 4.846 4.567 0.279 RESID 60 (H): C 174.247 174.247 175.094 -0.847 RESID 60 (H): CA 55.907 55.907 54.917 0.990 RESID 60 (H): CB 29.050 29.050 28.660 0.390 RESID 60 (H): H 8.425 8.425 7.689 0.736 RESID 61 (H): N 118.329 118.329 123.550 -5.221 RESID 61 (H): HA 4.873 4.873 4.431 0.442 RESID 61 (H): C 174.139 174.139 175.790 -1.651 RESID 61 (H): CA 55.794 55.794 57.072 -1.278 RESID 61 (H): CB 29.270 29.270 29.855 -0.585 RESID 61 (H): H 8.573 8.573 8.058 0.515 RESID 62 (H): N 118.968 118.968 115.594 3.374 RESID 62 (H): HA 4.875 4.875 3.757 1.118 RESID 62 (H): C 173.827 173.827 174.275 -0.448 RESID 62 (H): CA 55.768 55.768 57.522 -1.754 RESID 62 (H): CB 29.268 29.268 28.721 0.547 RESID 62 (H): H 8.662 8.662 8.057 0.605 RESID 63 (H): N 118.949 118.949 117.358 1.591 RESID 63 (H): HA 4.850 4.850 4.706 0.144 RESID 63 (H): C 173.433 173.433 174.196 -0.763 RESID 63 (H): CA 55.789 55.789 55.019 0.770 RESID 63 (H): CB 29.462 29.462 30.089 -0.627 RESID 63 (H): H 8.518 8.518 7.912 0.606 N HA C CA CB H RESID 3 (E): -1.851 0.194 0.070 -1.442 -0.663 0.124 RESID 4 (G): 1.021 ----- -0.144 0.456 ----- -0.154 RESID 5 (G): -2.747 ----- 1.463 0.620 ----- 0.011 RESID 6 (D): -3.604 -0.075 0.268 -0.327 -3.001 -0.405 RESID 7 (F): 0.376 0.155 0.582 1.469 -2.568 -0.108 RESID 8 (D): -1.952 0.022 -2.325 -1.512 -2.442 -0.496 RESID 9 (N): -0.650 0.381 -0.763 -1.070 0.316 -0.367 RESID 10 (Y): -1.889 0.561 0.336 -0.017 2.598 0.377 RESID 11 (Y): 1.155 0.458 0.586 -0.229 3.435 -0.574 RESID 12 (G): 3.751 ----- 0.350 -0.086 ----- -0.215 RESID 13 (A): 1.111 0.047 0.576 0.544 -1.449 -0.205 RESID 14 (D): -3.044 0.422 -1.898 -2.240 -2.763 0.361 RESID 15 (N): -0.444 0.447 0.424 -1.683 0.554 -0.668 RESID 16 (Q): 5.066 -0.013 2.287 1.397 0.144 0.200 RESID 17 (S): -2.868 0.073 -0.839 0.886 -1.306 0.456 RESID 18 (E): -1.860 0.383 -0.427 -1.339 -1.049 -0.716 RESID 19 (C): 2.790 0.138 -0.368 -0.645 -0.267 -0.055 RESID 20 (E): 1.283 -0.006 -0.597 0.594 -2.005 -0.014 RESID 21 (Y): -3.311 0.273 -0.116 -1.505 -0.338 -0.249 RESID 22 (T): 1.822 -0.090 1.164 -0.235 0.988 0.104 RESID 23 (D): -0.771 0.059 -0.822 -1.507 -3.939 0.671 RESID 24 (W): -1.473 0.469 0.529 -1.067 -0.514 -0.440 RESID 25 (K): 2.565 1.740 -0.025 0.031 0.728 1.011 RESID 26 (S): 0.557 0.171 -0.825 -0.281 -0.318 0.210 RESID 27 (S): -0.526 0.119 -1.366 -0.083 0.997 -0.462 RESID 28 (G): -0.283 ----- 0.182 1.413 ----- 0.170 RESID 29 (A): -1.290 -0.070 0.915 0.756 0.469 0.225 RESID 30 (L): 6.381 0.046 -0.131 -0.313 0.619 0.158 RESID 31 (I): -2.581 0.125 0.141 -2.064 2.422 -0.196 RESID 32 (P): ----- 0.217 -0.483 -0.127 0.430 ----- RESID 33 (A): -2.474 0.272 -0.267 -0.232 -0.379 -0.102 RESID 34 (I): -2.515 0.435 -1.093 -0.399 0.598 -0.177 RESID 35 (Y): -0.028 0.359 -0.043 -1.222 -0.258 0.262 RESID 36 (M): -1.164 0.332 -0.809 0.568 -0.024 -0.265 RESID 37 (L): 0.649 0.288 0.324 0.838 0.034 -0.145 RESID 38 (V): 0.656 -0.108 2.047 2.642 -0.812 0.706 RESID 39 (F): -2.562 -0.090 2.596 0.320 -1.502 0.035 RESID 40 (L): 6.852 -0.289 3.863 1.490 1.080 0.617 RESID 41 (L): 3.030 -0.248 2.395 2.051 -1.345 1.614 RESID 42 (G): 2.997 ----- 1.945 0.866 ----- 0.975 RESID 43 (T): -1.372 -0.172 2.992 4.095 0.982 0.541 RESID 44 (T): -2.453 -0.142 1.166 0.295 -0.831 0.308 RESID 45 (G): 0.060 ----- -0.259 1.750 ----- 0.201 RESID 46 (N): -2.663 0.165 -0.146 -0.660 0.155 0.095 RESID 47 (G): -1.736 ----- -1.200 0.372 ----- -0.023 RESID 48 (L): -1.023 0.381 1.565 0.384 0.011 0.213 RESID 49 (V): 2.039 0.175 -0.087 0.290 0.494 0.563 RESID 50 (L): 0.744 0.136 -0.732 0.638 0.126 -0.065 RESID 51 (W): -2.948 0.247 0.924 -0.434 -0.518 0.269 RESID 52 (T): -1.313 0.296 -0.998 0.214 0.029 -0.369 RESID 53 (V): 1.056 0.078 1.235 0.249 0.599 -0.205 RESID 54 (F): 1.295 0.318 2.143 -0.582 0.326 1.074 RESID 55 (R): 1.461 -0.101 2.068 1.606 -0.554 0.629 RESID 56 (K): 0.191 -0.025 0.978 1.116 -0.895 0.403 RESID 57 (K): 0.629 -0.067 0.949 0.524 -0.868 0.335 RESID 58 (G): 0.646 ----- -0.350 0.240 ----- 0.858 RESID 59 (H): -1.186 0.572 -1.080 -3.032 -1.233 0.010 RESID 60 (H): 0.260 0.279 -0.847 0.990 0.390 0.736 RESID 61 (H): -5.221 0.442 -1.651 -1.278 -0.585 0.515 RESID 62 (H): 3.374 1.118 -0.448 -1.754 0.547 0.605 RESID 63 (H): 1.591 0.144 -0.763 0.770 -0.627 0.606 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 61 Average Difference: 0.099 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 66 Average Difference: -0.217 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 62 Average Difference: -0.239 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 62 Average Difference: -0.042 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 54 Average Difference: 0.257 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 61 Average Difference: -0.158 +/- 0.464 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 123.538 -1.216 RESID 2 (E): HA 4.678 4.678 4.662 0.016 RESID 2 (E): C 175.160 175.160 175.899 -0.739 RESID 2 (E): CA 56.093 56.093 56.848 -0.755 RESID 2 (E): CB 29.175 29.175 30.945 -1.770 RESID 2 (E): H 8.641 8.641 9.007 -0.366 RESID 3 (E): N 121.391 121.391 119.634 1.757 RESID 3 (E): HA 4.630 4.630 4.881 -0.251 RESID 3 (E): C 176.097 176.097 175.874 0.223 RESID 3 (E): CA 56.087 56.087 55.551 0.536 RESID 3 (E): CB 29.184 29.184 30.488 -1.304 RESID 3 (E): H 8.448 8.448 8.791 -0.343 RESID 4 (G): N 109.002 109.002 108.222 0.780 RESID 4 (G): C 174.407 174.407 173.903 0.504 RESID 4 (G): CA 45.445 45.445 45.038 0.407 RESID 4 (G): H 8.333 8.333 8.587 -0.254 RESID 5 (G): N 107.419 107.419 108.133 -0.714 RESID 5 (G): C 173.914 173.914 173.755 0.159 RESID 5 (G): CA 45.490 45.490 44.818 0.672 RESID 5 (G): H 8.120 8.120 8.151 -0.031 RESID 6 (D): N 117.918 117.918 120.593 -2.675 RESID 6 (D): HA 4.906 4.906 4.536 0.370 RESID 6 (D): C 175.114 175.114 176.136 -1.022 RESID 6 (D): CA 53.119 53.119 54.458 -1.339 RESID 6 (D): CB 37.959 37.959 40.761 -2.801 RESID 6 (D): H 8.204 8.204 8.563 -0.359 RESID 7 (F): N 119.801 119.801 119.568 0.233 RESID 7 (F): HA 4.710 4.710 4.344 0.366 RESID 7 (F): C 175.789 175.789 175.206 0.583 RESID 7 (F): CA 58.676 58.676 58.942 -0.266 RESID 7 (F): CB 39.169 39.169 39.945 -0.776 RESID 7 (F): H 8.072 8.072 8.117 -0.045 RESID 8 (D): N 117.963 117.963 123.368 -5.405 RESID 8 (D): HA 4.777 4.777 4.755 0.022 RESID 8 (D): C 174.919 174.919 176.127 -1.208 RESID 8 (D): CA 53.580 53.580 53.935 -0.355 RESID 8 (D): CB 37.723 37.723 40.449 -2.725 RESID 8 (D): H 8.184 8.184 8.530 -0.346 RESID 9 (N): N 117.736 117.736 118.460 -0.724 RESID 9 (N): HA 4.790 4.790 4.433 0.357 RESID 9 (N): C 174.974 174.974 175.876 -0.902 RESID 9 (N): CA 53.736 53.736 54.731 -0.995 RESID 9 (N): CB 38.570 38.570 37.685 0.885 RESID 9 (N): H 8.080 8.080 8.453 -0.373 RESID 10 (Y): N 119.580 119.580 120.742 -1.162 RESID 10 (Y): HA 4.626 4.626 4.184 0.442 RESID 10 (Y): C 175.935 175.935 176.776 -0.841 RESID 10 (Y): CA 58.779 58.779 60.324 -1.545 RESID 10 (Y): CB 38.514 38.514 38.383 0.131 RESID 10 (Y): H 7.869 7.869 7.766 0.103 RESID 11 (Y): N 120.254 120.254 120.411 -0.157 RESID 11 (Y): HA 4.619 4.619 4.191 0.428 RESID 11 (Y): C 176.666 176.666 174.899 1.767 RESID 11 (Y): CA 58.856 58.856 59.220 -0.364 RESID 11 (Y): CB 38.488 38.488 36.771 1.717 RESID 11 (Y): H 7.906 7.906 8.743 -0.837 RESID 12 (G): N 108.226 108.226 104.468 3.758 RESID 12 (G): C 174.314 174.314 173.725 0.589 RESID 12 (G): CA 45.780 45.780 45.561 0.219 RESID 12 (G): H 7.817 7.817 7.883 -0.066 RESID 13 (A): N 122.970 122.970 123.831 -0.861 RESID 13 (A): HA 4.470 4.470 4.385 0.085 RESID 13 (A): C 178.137 178.137 177.369 0.768 RESID 13 (A): CA 53.450 53.450 53.687 -0.237 RESID 13 (A): CB 18.683 18.683 19.588 -0.905 RESID 13 (A): H 7.913 7.913 8.474 -0.561 RESID 14 (D): N 116.374 116.374 117.359 -0.985 RESID 14 (D): HA 4.875 4.875 4.578 0.297 RESID 14 (D): C 175.450 175.450 177.368 -1.918 RESID 14 (D): CA 53.640 53.640 54.555 -0.915 RESID 14 (D): CB 37.862 37.862 40.657 -2.795 RESID 14 (D): H 8.348 8.348 8.256 0.092 RESID 15 (N): N 118.423 118.423 118.224 0.199 RESID 15 (N): HA 4.870 4.870 4.271 0.599 RESID 15 (N): C 176.054 176.054 176.698 -0.644 RESID 15 (N): CA 54.428 54.428 55.682 -1.254 RESID 15 (N): CB 38.682 38.682 38.400 0.282 RESID 15 (N): H 8.272 8.272 8.653 -0.381 RESID 16 (Q): N 120.129 120.129 116.917 3.212 RESID 16 (Q): HA 4.416 4.416 4.218 0.198 RESID 16 (Q): C 177.337 177.337 176.579 0.758 RESID 16 (Q): CA 58.256 58.256 57.650 0.606 RESID 16 (Q): CB 28.784 28.784 28.909 -0.125 RESID 16 (Q): H 8.481 8.481 8.227 0.254 RESID 17 (S): N 115.051 115.051 116.515 -1.464 RESID 17 (S): HA 4.505 4.505 4.504 0.001 RESID 17 (S): C 175.596 175.596 176.639 -1.043 RESID 17 (S): CA 60.767 60.767 60.899 -0.132 RESID 17 (S): CB 63.325 63.325 64.550 -1.225 RESID 17 (S): H 8.380 8.380 8.171 0.209 RESID 18 (E): N 120.901 120.901 122.247 -1.346 RESID 18 (E): HA 4.459 4.459 4.156 0.303 RESID 18 (E): C 177.867 177.867 179.010 -1.143 RESID 18 (E): CA 58.223 58.223 58.941 -0.718 RESID 18 (E): CB 28.065 28.065 28.293 -0.228 RESID 18 (E): H 8.233 8.233 8.356 -0.123 RESID 19 (C): N 118.899 118.899 118.936 -0.037 RESID 19 (C): HA 4.476 4.476 4.275 0.201 RESID 19 (C): C 175.896 175.896 175.951 -0.055 RESID 19 (C): CA 61.262 61.262 60.698 0.564 RESID 19 (C): CB 27.059 27.059 26.791 0.268 RESID 19 (C): H 8.245 8.245 8.192 0.053 RESID 20 (E): N 120.324 120.324 118.432 1.892 RESID 20 (E): HA 4.327 4.327 4.359 -0.032 RESID 20 (E): C 177.163 177.163 176.791 0.372 RESID 20 (E): CA 58.372 58.372 56.530 1.842 RESID 20 (E): CB 28.044 28.044 28.518 -0.474 RESID 20 (E): H 8.299 8.299 8.649 -0.350 RESID 21 (Y): N 118.601 118.601 123.121 -4.520 RESID 21 (Y): HA 4.605 4.605 4.388 0.217 RESID 21 (Y): C 177.166 177.166 176.820 0.346 RESID 21 (Y): CA 60.406 60.406 62.903 -2.497 RESID 21 (Y): CB 38.478 38.478 38.577 -0.098 RESID 21 (Y): H 8.165 8.165 7.810 0.355 RESID 22 (T): N 112.362 112.362 111.273 1.089 RESID 22 (T): HA 4.203 4.203 4.179 0.024 RESID 22 (T): C 176.226 176.226 175.899 0.327 RESID 22 (T): CA 64.825 64.825 65.318 -0.493 RESID 22 (T): CB 69.471 69.471 68.232 1.239 RESID 22 (T): H 8.063 8.063 8.534 -0.471 RESID 23 (D): N 121.414 121.414 120.803 0.611 RESID 23 (D): HA 4.743 4.743 4.602 0.141 RESID 23 (D): C 176.664 176.664 177.504 -0.840 RESID 23 (D): CA 55.159 55.159 55.867 -0.708 RESID 23 (D): CB 37.475 37.475 41.243 -3.768 RESID 23 (D): H 8.355 8.355 7.923 0.432 RESID 24 (W): N 121.858 121.858 122.838 -0.980 RESID 24 (W): HA 4.640 4.640 4.033 0.607 RESID 24 (W): C 178.311 178.311 177.653 0.658 RESID 24 (W): CA 59.644 59.644 61.632 -1.988 RESID 24 (W): CB 28.743 28.743 29.313 -0.570 RESID 24 (W): H 8.363 8.363 8.563 -0.200 RESID 25 (K): N 120.099 120.099 116.757 3.342 RESID 25 (K): HA 4.076 4.076 2.914 1.162 RESID 25 (K): C 177.946 177.946 178.331 -0.385 RESID 25 (K): CA 58.134 58.134 58.442 -0.308 RESID 25 (K): CB 32.270 32.270 31.735 0.534 RESID 25 (K): H 8.291 8.291 7.452 0.839 RESID 26 (S): N 113.558 113.558 114.042 -0.484 RESID 26 (S): HA 4.541 4.541 4.390 0.151 RESID 26 (S): C 175.212 175.212 175.782 -0.570 RESID 26 (S): CA 59.813 59.813 60.456 -0.643 RESID 26 (S): CB 63.672 63.672 63.967 -0.295 RESID 26 (S): H 8.088 8.088 7.783 0.305 RESID 27 (S): N 116.456 116.456 115.949 0.507 RESID 27 (S): HA 4.534 4.534 4.412 0.122 RESID 27 (S): C 175.216 175.216 174.776 0.440 RESID 27 (S): CA 60.042 60.042 59.526 0.516 RESID 27 (S): CB 63.782 63.782 63.392 0.390 RESID 27 (S): H 8.025 8.025 8.399 -0.374 RESID 28 (G): N 108.769 108.769 107.752 1.017 RESID 28 (G): C 174.198 174.198 172.961 1.237 RESID 28 (G): CA 45.875 45.875 44.470 1.405 RESID 28 (G): H 8.051 8.051 7.654 0.397 RESID 29 (A): N 121.719 121.719 121.877 -0.158 RESID 29 (A): HA 4.411 4.411 4.453 -0.042 RESID 29 (A): C 177.554 177.554 176.695 0.859 RESID 29 (A): CA 53.085 53.085 53.311 -0.226 RESID 29 (A): CB 18.774 18.774 19.568 -0.794 RESID 29 (A): H 7.749 7.749 7.713 0.036 RESID 30 (L): N 118.220 118.220 113.861 4.359 RESID 30 (L): HA 4.546 4.546 4.541 0.005 RESID 30 (L): C 176.978 176.978 177.722 -0.744 RESID 30 (L): CA 55.667 55.667 56.036 -0.369 RESID 30 (L): CB 42.756 42.756 42.182 0.574 RESID 30 (L): H 7.660 7.660 7.588 0.072 RESID 31 (I): N 118.934 118.934 120.047 -1.113 RESID 31 (I): HA 4.385 4.385 4.173 0.212 RESID 31 (I): C 175.025 175.025 174.991 0.034 RESID 31 (I): CA 62.676 62.676 65.854 -3.178 RESID 31 (I): CB 37.571 37.571 35.417 2.154 RESID 31 (I): H 7.446 7.446 8.294 -0.848 RESID 32 (P): HA 4.479 4.479 4.301 0.178 RESID 32 (P): C 177.601 177.601 178.197 -0.596 RESID 32 (P): CA 65.320 65.320 65.910 -0.590 RESID 32 (P): CB 31.235 31.235 30.740 0.495 RESID 33 (A): N 118.822 118.822 121.941 -3.119 RESID 33 (A): HA 4.367 4.367 4.130 0.237 RESID 33 (A): C 179.269 179.269 179.948 -0.679 RESID 33 (A): CA 54.817 54.817 55.001 -0.183 RESID 33 (A): CB 17.892 17.892 18.312 -0.420 RESID 33 (A): H 7.293 7.293 8.164 -0.871 RESID 34 (I): N 116.953 116.953 119.067 -2.114 RESID 34 (I): HA 4.090 4.090 3.634 0.456 RESID 34 (I): C 177.061 177.061 178.418 -1.357 RESID 34 (I): CA 63.985 63.985 65.011 -1.026 RESID 34 (I): CB 38.119 38.119 37.090 1.029 RESID 34 (I): H 7.766 7.766 7.869 -0.103 RESID 35 (Y): N 118.432 118.432 119.006 -0.574 RESID 35 (Y): HA 4.368 4.368 4.046 0.322 RESID 35 (Y): C 178.052 178.052 178.663 -0.611 RESID 35 (Y): CA 61.122 61.122 62.497 -1.375 RESID 35 (Y): CB 37.936 37.936 38.345 -0.409 RESID 35 (Y): H 7.988 7.988 7.834 0.154 RESID 36 (M): N 117.042 117.042 117.866 -0.824 RESID 36 (M): HA 4.534 4.534 4.232 0.302 RESID 36 (M): C 177.734 177.734 178.904 -1.170 RESID 36 (M): CA 58.272 58.272 57.801 0.471 RESID 36 (M): CB 31.979 31.979 32.069 -0.090 RESID 36 (M): H 7.934 7.934 8.670 -0.736 RESID 37 (L): N 120.539 120.539 119.429 1.110 RESID 37 (L): HA 4.343 4.343 4.051 0.292 RESID 37 (L): C 178.746 178.746 178.315 0.431 RESID 37 (L): CA 58.712 58.712 58.101 0.611 RESID 37 (L): CB 42.038 42.038 41.919 0.119 RESID 37 (L): H 8.013 8.013 8.755 -0.742 RESID 38 (V): N 117.729 117.729 116.652 1.077 RESID 38 (V): HA 3.777 3.777 4.000 -0.223 RESID 38 (V): C 179.009 179.009 177.245 1.764 RESID 38 (V): CA 67.199 67.199 64.674 2.526 RESID 38 (V): CB 31.665 31.665 32.293 -0.628 RESID 38 (V): H 8.360 8.360 7.663 0.697 RESID 39 (F): N 120.549 120.549 122.640 -2.091 RESID 39 (F): HA 4.425 4.425 4.207 0.218 RESID 39 (F): C 179.129 179.129 176.644 2.485 RESID 39 (F): CA 61.522 61.522 62.804 -1.282 RESID 39 (F): CB 39.103 39.103 39.741 -0.638 RESID 39 (F): H 8.225 8.225 8.329 -0.104 RESID 40 (L): N 122.778 122.778 118.502 4.276 RESID 40 (L): HA 4.167 4.167 4.131 0.036 RESID 40 (L): C 180.673 180.673 178.499 2.174 RESID 40 (L): CA 58.638 58.638 58.234 0.404 RESID 40 (L): CB 42.164 42.164 41.166 0.998 RESID 40 (L): H 8.874 8.874 8.428 0.446 RESID 41 (L): N 122.144 122.144 119.778 2.366 RESID 41 (L): HA 4.236 4.236 3.857 0.379 RESID 41 (L): C 180.709 180.709 179.164 1.545 RESID 41 (L): CA 58.470 58.470 57.768 0.702 RESID 41 (L): CB 41.778 41.778 41.458 0.320 RESID 41 (L): H 9.193 9.193 7.533 1.660 RESID 42 (G): N 107.124 107.124 104.987 2.137 RESID 42 (G): C 176.537 176.537 175.976 0.561 RESID 42 (G): CA 46.733 46.733 47.233 -0.500 RESID 42 (G): H 8.755 8.755 7.713 1.042 RESID 43 (T): N 113.411 113.411 116.588 -3.177 RESID 43 (T): HA 4.299 4.299 3.840 0.459 RESID 43 (T): C 176.797 176.797 175.820 0.977 RESID 43 (T): CA 64.990 64.990 66.673 -1.683 RESID 43 (T): CB 69.731 69.731 68.483 1.248 RESID 43 (T): H 8.179 8.179 7.855 0.324 RESID 44 (T): N 114.667 114.667 114.990 -0.323 RESID 44 (T): HA 4.366 4.366 4.440 -0.074 RESID 44 (T): C 176.375 176.375 175.465 0.910 RESID 44 (T): CA 64.833 64.833 63.856 0.977 RESID 44 (T): CB 69.988 69.988 69.672 0.316 RESID 44 (T): H 8.026 8.026 7.504 0.522 RESID 45 (G): N 109.336 109.336 108.830 0.506 RESID 45 (G): C 174.924 174.924 174.417 0.507 RESID 45 (G): CA 46.727 46.727 45.296 1.431 RESID 45 (G): H 8.261 8.261 8.164 0.097 RESID 46 (N): N 117.547 117.547 118.074 -0.527 RESID 46 (N): HA 4.739 4.739 4.841 -0.102 RESID 46 (N): C 176.815 176.815 177.120 -0.305 RESID 46 (N): CA 55.350 55.350 54.356 0.994 RESID 46 (N): CB 38.493 38.493 39.872 -1.379 RESID 46 (N): H 8.083 8.083 8.314 -0.231 RESID 47 (G): N 106.960 106.960 109.131 -2.171 RESID 47 (G): C 175.001 175.001 175.941 -0.940 RESID 47 (G): CA 46.987 46.987 47.058 -0.071 RESID 47 (G): H 8.318 8.318 7.827 0.491 RESID 48 (L): N 120.991 120.991 122.712 -1.721 RESID 48 (L): HA 4.489 4.489 4.017 0.472 RESID 48 (L): C 180.375 180.375 178.625 1.750 RESID 48 (L): CA 58.248 58.248 57.560 0.688 RESID 48 (L): CB 42.047 42.047 41.779 0.268 RESID 48 (L): H 7.999 7.999 7.680 0.319 RESID 49 (V): N 121.040 121.040 118.214 2.826 RESID 49 (V): HA 3.833 3.833 3.645 0.188 RESID 49 (V): C 178.016 178.016 177.988 0.028 RESID 49 (V): CA 67.217 67.217 66.713 0.504 RESID 49 (V): CB 31.940 31.940 31.866 0.074 RESID 49 (V): H 7.989 7.989 7.603 0.386 RESID 50 (L): N 119.986 119.986 119.391 0.595 RESID 50 (L): HA 4.197 4.197 3.901 0.296 RESID 50 (L): C 178.823 178.823 179.232 -0.409 RESID 50 (L): CA 58.690 58.690 57.822 0.868 RESID 50 (L): CB 41.665 41.665 41.487 0.178 RESID 50 (L): H 7.926 7.926 7.698 0.228 RESID 51 (W): N 117.842 117.842 120.645 -2.803 RESID 51 (W): HA 4.687 4.687 4.271 0.416 RESID 51 (W): C 178.729 178.729 178.326 0.403 RESID 51 (W): CA 60.380 60.380 61.140 -0.760 RESID 51 (W): CB 29.541 29.541 29.654 -0.113 RESID 51 (W): H 8.525 8.525 8.598 -0.073 RESID 52 (T): N 114.722 114.722 117.156 -2.434 RESID 52 (T): HA 4.007 4.007 3.714 0.293 RESID 52 (T): C 176.228 176.228 176.488 -0.260 RESID 52 (T): CA 67.517 67.517 67.325 0.192 RESID 52 (T): CB 69.051 69.051 68.784 0.267 RESID 52 (T): H 8.248 8.248 8.543 -0.295 RESID 53 (V): N 123.008 123.008 121.104 1.904 RESID 53 (V): HA 3.748 3.748 3.570 0.178 RESID 53 (V): C 178.474 178.474 177.733 0.741 RESID 53 (V): CA 67.455 67.455 66.790 0.665 RESID 53 (V): CB 31.840 31.840 31.730 0.110 RESID 53 (V): H 8.634 8.634 8.516 0.118 RESID 54 (F): N 119.554 119.554 119.034 0.520 RESID 54 (F): HA 4.410 4.410 4.164 0.246 RESID 54 (F): C 179.173 179.173 177.952 1.221 RESID 54 (F): CA 61.087 61.087 61.520 -0.433 RESID 54 (F): CB 38.790 38.790 38.457 0.333 RESID 54 (F): H 8.860 8.860 7.639 1.221 RESID 55 (R): N 118.355 118.355 117.175 1.180 RESID 55 (R): HA 4.120 4.120 3.953 0.167 RESID 55 (R): C 178.719 178.719 178.373 0.346 RESID 55 (R): CA 58.976 58.976 58.673 0.303 RESID 55 (R): CB 30.078 30.078 29.676 0.402 RESID 55 (R): H 8.296 8.296 7.613 0.683 RESID 56 (K): N 119.698 119.698 120.175 -0.477 RESID 56 (K): HA 4.293 4.293 4.208 0.085 RESID 56 (K): C 178.742 178.742 177.938 0.804 RESID 56 (K): CA 59.051 59.051 58.845 0.206 RESID 56 (K): CB 32.771 32.771 32.687 0.084 RESID 56 (K): H 8.377 8.377 8.241 0.136 RESID 57 (K): N 119.104 119.104 117.325 1.779 RESID 57 (K): HA 4.345 4.345 4.208 0.137 RESID 57 (K): C 178.311 178.311 179.195 -0.884 RESID 57 (K): CA 58.132 58.132 58.587 -0.455 RESID 57 (K): CB 32.690 32.690 31.975 0.715 RESID 57 (K): H 8.610 8.610 8.264 0.346 RESID 58 (G): N 106.684 106.684 107.814 -1.130 RESID 58 (G): C 174.451 174.451 175.230 -0.779 RESID 58 (G): CA 45.913 45.913 46.525 -0.612 RESID 58 (G): H 8.154 8.154 8.263 -0.109 RESID 59 (H): N 116.995 116.995 120.403 -3.408 RESID 59 (H): HA 4.775 4.775 4.344 0.431 RESID 59 (H): C 174.529 174.529 175.427 -0.898 RESID 59 (H): CA 56.140 56.140 57.731 -1.591 RESID 59 (H): CB 28.627 28.627 29.031 -0.404 RESID 59 (H): H 8.106 8.106 7.709 0.397 RESID 60 (H): N 117.887 117.887 117.878 0.009 RESID 60 (H): HA 4.846 4.846 3.906 0.940 RESID 60 (H): C 174.247 174.247 174.694 -0.447 RESID 60 (H): CA 55.907 55.907 55.528 0.379 RESID 60 (H): CB 29.050 29.050 29.848 -0.798 RESID 60 (H): H 8.425 8.425 7.539 0.886 RESID 61 (H): N 118.329 118.329 117.304 1.025 RESID 61 (H): HA 4.873 4.873 4.346 0.527 RESID 61 (H): C 174.139 174.139 174.687 -0.548 RESID 61 (H): CA 55.794 55.794 54.842 0.952 RESID 61 (H): CB 29.270 29.270 31.114 -1.844 RESID 61 (H): H 8.573 8.573 7.812 0.761 RESID 62 (H): N 118.968 118.968 118.508 0.460 RESID 62 (H): HA 4.875 4.875 4.279 0.596 RESID 62 (H): C 173.827 173.827 176.381 -2.554 RESID 62 (H): CA 55.768 55.768 58.001 -2.233 RESID 62 (H): CB 29.268 29.268 29.801 -0.533 RESID 62 (H): H 8.662 8.662 8.585 0.077 RESID 63 (H): N 118.949 118.949 118.605 0.344 RESID 63 (H): HA 4.850 4.850 4.616 0.234 RESID 63 (H): C 173.433 173.433 174.112 -0.679 RESID 63 (H): CA 55.789 55.789 55.286 0.503 RESID 63 (H): CB 29.462 29.462 28.251 1.211 RESID 63 (H): H 8.518 8.518 8.548 -0.030 N HA C CA CB H RESID 3 (E): 1.757 -0.251 0.223 0.536 -1.304 -0.343 RESID 4 (G): 0.780 ----- 0.504 0.407 ----- -0.254 RESID 5 (G): -0.714 ----- 0.159 0.672 ----- -0.031 RESID 6 (D): -2.675 0.370 -1.022 -1.339 -2.801 -0.359 RESID 7 (F): 0.233 0.366 0.583 -0.266 -0.776 -0.045 RESID 8 (D): -5.405 0.022 -1.208 -0.355 -2.725 -0.346 RESID 9 (N): -0.724 0.357 -0.902 -0.995 0.885 -0.373 RESID 10 (Y): -1.162 0.442 -0.841 -1.545 0.131 0.103 RESID 11 (Y): -0.157 0.428 1.767 -0.364 1.717 -0.837 RESID 12 (G): 3.758 ----- 0.589 0.219 ----- -0.066 RESID 13 (A): -0.861 0.085 0.768 -0.237 -0.905 -0.561 RESID 14 (D): -0.985 0.297 -1.918 -0.915 -2.795 0.092 RESID 15 (N): 0.199 0.599 -0.644 -1.254 0.282 -0.381 RESID 16 (Q): 3.212 0.198 0.758 0.606 -0.125 0.254 RESID 17 (S): -1.464 0.001 -1.043 -0.132 -1.225 0.209 RESID 18 (E): -1.346 0.303 -1.143 -0.718 -0.228 -0.123 RESID 19 (C): -0.037 0.201 -0.055 0.564 0.268 0.053 RESID 20 (E): 1.892 -0.032 0.372 1.842 -0.474 -0.350 RESID 21 (Y): -4.520 0.217 0.346 -2.497 -0.098 0.355 RESID 22 (T): 1.089 0.024 0.327 -0.493 1.239 -0.471 RESID 23 (D): 0.611 0.141 -0.840 -0.708 -3.768 0.432 RESID 24 (W): -0.980 0.607 0.658 -1.988 -0.570 -0.200 RESID 25 (K): 3.342 1.162 -0.385 -0.308 0.534 0.839 RESID 26 (S): -0.484 0.151 -0.570 -0.643 -0.295 0.305 RESID 27 (S): 0.507 0.122 0.440 0.516 0.390 -0.374 RESID 28 (G): 1.017 ----- 1.237 1.405 ----- 0.397 RESID 29 (A): -0.158 -0.042 0.859 -0.226 -0.794 0.036 RESID 30 (L): 4.359 0.005 -0.744 -0.369 0.574 0.072 RESID 31 (I): -1.113 0.212 0.034 -3.178 2.154 -0.848 RESID 32 (P): ----- 0.178 -0.596 -0.590 0.495 ----- RESID 33 (A): -3.119 0.237 -0.679 -0.183 -0.420 -0.871 RESID 34 (I): -2.114 0.456 -1.357 -1.026 1.029 -0.103 RESID 35 (Y): -0.574 0.322 -0.611 -1.375 -0.409 0.154 RESID 36 (M): -0.824 0.302 -1.170 0.471 -0.090 -0.736 RESID 37 (L): 1.110 0.292 0.431 0.611 0.119 -0.742 RESID 38 (V): 1.077 -0.223 1.764 2.526 -0.628 0.697 RESID 39 (F): -2.091 0.218 2.485 -1.282 -0.638 -0.104 RESID 40 (L): 4.276 0.036 2.174 0.404 0.998 0.446 RESID 41 (L): 2.366 0.379 1.545 0.702 0.320 1.660 RESID 42 (G): 2.137 ----- 0.561 -0.500 ----- 1.042 RESID 43 (T): -3.177 0.459 0.977 -1.683 1.248 0.324 RESID 44 (T): -0.323 -0.074 0.910 0.977 0.316 0.522 RESID 45 (G): 0.506 ----- 0.507 1.431 ----- 0.097 RESID 46 (N): -0.527 -0.102 -0.305 0.994 -1.379 -0.231 RESID 47 (G): -2.171 ----- -0.940 -0.071 ----- 0.491 RESID 48 (L): -1.721 0.472 1.750 0.688 0.268 0.319 RESID 49 (V): 2.826 0.188 0.028 0.504 0.074 0.386 RESID 50 (L): 0.595 0.296 -0.409 0.868 0.178 0.228 RESID 51 (W): -2.803 0.416 0.403 -0.760 -0.113 -0.073 RESID 52 (T): -2.434 0.293 -0.260 0.192 0.267 -0.295 RESID 53 (V): 1.904 0.178 0.741 0.665 0.110 0.118 RESID 54 (F): 0.520 0.246 1.221 -0.433 0.333 1.221 RESID 55 (R): 1.180 0.167 0.346 0.303 0.402 0.683 RESID 56 (K): -0.477 0.085 0.804 0.206 0.084 0.136 RESID 57 (K): 1.779 0.137 -0.884 -0.455 0.715 0.346 RESID 58 (G): -1.130 ----- -0.779 -0.612 ----- -0.109 RESID 59 (H): -3.408 0.431 -0.898 -1.591 -0.404 0.397 RESID 60 (H): 0.009 0.940 -0.447 0.379 -0.798 0.886 RESID 61 (H): 1.025 0.527 -0.548 0.952 -1.844 0.761 RESID 62 (H): 0.460 0.596 -2.554 -2.233 -0.533 0.077 RESID 63 (H): 0.344 0.234 -0.679 0.503 1.211 -0.030 DATA CS_STAT_INFO N RMS: 2.014 ppm Count: 61 Average Difference: 0.099 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 66 Average Difference: -0.234 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 62 Average Difference: -0.018 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 62 Average Difference: 0.193 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 54 Average Difference: 0.214 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 61 Average Difference: -0.074 +/- 0.506 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.479 0.843 RESID 2 (E): HA 4.678 4.678 4.938 -0.260 RESID 2 (E): C 175.160 175.160 175.045 0.115 RESID 2 (E): CA 56.093 56.093 56.621 -0.528 RESID 2 (E): CB 29.175 29.175 30.670 -1.495 RESID 2 (E): H 8.641 8.641 8.982 -0.341 RESID 3 (E): N 121.391 121.391 117.732 3.659 RESID 3 (E): HA 4.630 4.630 4.812 -0.182 RESID 3 (E): C 176.097 176.097 174.601 1.496 RESID 3 (E): CA 56.087 56.087 56.223 -0.136 RESID 3 (E): CB 29.184 29.184 31.504 -2.320 RESID 3 (E): H 8.448 8.448 8.831 -0.383 RESID 4 (G): N 109.002 109.002 109.259 -0.257 RESID 4 (G): C 174.407 174.407 173.526 0.881 RESID 4 (G): CA 45.445 45.445 45.322 0.124 RESID 4 (G): H 8.333 8.333 8.853 -0.520 RESID 5 (G): N 107.419 107.419 108.973 -1.554 RESID 5 (G): C 173.914 173.914 173.451 0.463 RESID 5 (G): CA 45.490 45.490 45.008 0.482 RESID 5 (G): H 8.120 8.120 8.310 -0.190 RESID 6 (D): N 117.918 117.918 119.619 -1.701 RESID 6 (D): HA 4.906 4.906 4.748 0.158 RESID 6 (D): C 175.114 175.114 175.139 -0.025 RESID 6 (D): CA 53.119 53.119 53.364 -0.245 RESID 6 (D): CB 37.959 37.959 41.364 -3.405 RESID 6 (D): H 8.204 8.204 7.607 0.597 RESID 7 (F): N 119.801 119.801 119.698 0.103 RESID 7 (F): HA 4.710 4.710 4.803 -0.093 RESID 7 (F): C 175.789 175.789 176.411 -0.622 RESID 7 (F): CA 58.676 58.676 57.369 1.307 RESID 7 (F): CB 39.169 39.169 39.983 -0.813 RESID 7 (F): H 8.072 8.072 7.894 0.178 RESID 8 (D): N 117.963 117.963 119.876 -1.913 RESID 8 (D): HA 4.777 4.777 4.685 0.092 RESID 8 (D): C 174.919 174.919 175.432 -0.513 RESID 8 (D): CA 53.580 53.580 54.450 -0.869 RESID 8 (D): CB 37.723 37.723 39.934 -2.211 RESID 8 (D): H 8.184 8.184 8.630 -0.446 RESID 9 (N): N 117.736 117.736 117.427 0.309 RESID 9 (N): HA 4.790 4.790 4.555 0.235 RESID 9 (N): C 174.974 174.974 176.109 -1.135 RESID 9 (N): CA 53.736 53.736 53.652 0.084 RESID 9 (N): CB 38.570 38.570 38.532 0.037 RESID 9 (N): H 8.080 8.080 7.953 0.127 RESID 10 (Y): N 119.580 119.580 115.539 4.041 RESID 10 (Y): HA 4.626 4.626 4.171 0.455 RESID 10 (Y): C 175.935 175.935 174.402 1.533 RESID 10 (Y): CA 58.779 58.779 59.923 -1.144 RESID 10 (Y): CB 38.514 38.514 37.167 1.347 RESID 10 (Y): H 7.869 7.869 8.900 -1.031 RESID 11 (Y): N 120.254 120.254 118.464 1.790 RESID 11 (Y): HA 4.619 4.619 4.467 0.152 RESID 11 (Y): C 176.666 176.666 174.311 2.355 RESID 11 (Y): CA 58.856 58.856 58.793 0.063 RESID 11 (Y): CB 38.488 38.488 38.969 -0.481 RESID 11 (Y): H 7.906 7.906 7.864 0.042 RESID 12 (G): N 108.226 108.226 105.526 2.700 RESID 12 (G): C 174.314 174.314 173.273 1.041 RESID 12 (G): CA 45.780 45.780 46.141 -0.361 RESID 12 (G): H 7.817 7.817 8.100 -0.283 RESID 13 (A): N 122.970 122.970 121.712 1.258 RESID 13 (A): HA 4.470 4.470 4.651 -0.181 RESID 13 (A): C 178.137 178.137 177.352 0.785 RESID 13 (A): CA 53.450 53.450 52.014 1.436 RESID 13 (A): CB 18.683 18.683 20.033 -1.350 RESID 13 (A): H 7.913 7.913 8.008 -0.095 RESID 14 (D): N 116.374 116.374 118.706 -2.332 RESID 14 (D): HA 4.875 4.875 4.662 0.213 RESID 14 (D): C 175.450 175.450 177.014 -1.564 RESID 14 (D): CA 53.640 53.640 55.624 -1.984 RESID 14 (D): CB 37.862 37.862 40.904 -3.042 RESID 14 (D): H 8.348 8.348 8.219 0.129 RESID 15 (N): N 118.423 118.423 117.902 0.521 RESID 15 (N): HA 4.870 4.870 4.367 0.503 RESID 15 (N): C 176.054 176.054 176.914 -0.860 RESID 15 (N): CA 54.428 54.428 56.433 -2.005 RESID 15 (N): CB 38.682 38.682 38.245 0.437 RESID 15 (N): H 8.272 8.272 8.618 -0.346 RESID 16 (Q): N 120.129 120.129 115.892 4.237 RESID 16 (Q): HA 4.416 4.416 4.266 0.150 RESID 16 (Q): C 177.337 177.337 177.507 -0.170 RESID 16 (Q): CA 58.256 58.256 58.407 -0.151 RESID 16 (Q): CB 28.784 28.784 28.340 0.444 RESID 16 (Q): H 8.481 8.481 8.470 0.011 RESID 17 (S): N 115.051 115.051 116.421 -1.370 RESID 17 (S): HA 4.505 4.505 4.219 0.286 RESID 17 (S): C 175.596 175.596 176.614 -1.018 RESID 17 (S): CA 60.767 60.767 61.179 -0.413 RESID 17 (S): CB 63.325 63.325 62.904 0.421 RESID 17 (S): H 8.380 8.380 7.479 0.901 RESID 18 (E): N 120.901 120.901 123.117 -2.216 RESID 18 (E): HA 4.459 4.459 3.977 0.482 RESID 18 (E): C 177.867 177.867 178.413 -0.546 RESID 18 (E): CA 58.223 58.223 59.832 -1.609 RESID 18 (E): CB 28.065 28.065 29.784 -1.718 RESID 18 (E): H 8.233 8.233 8.538 -0.305 RESID 19 (C): N 118.899 118.899 115.247 3.652 RESID 19 (C): HA 4.476 4.476 4.202 0.274 RESID 19 (C): C 175.896 175.896 176.748 -0.852 RESID 19 (C): CA 61.262 61.262 62.859 -1.597 RESID 19 (C): CB 27.059 27.059 26.823 0.236 RESID 19 (C): H 8.245 8.245 8.356 -0.111 RESID 20 (E): N 120.324 120.324 119.173 1.151 RESID 20 (E): HA 4.327 4.327 4.294 0.033 RESID 20 (E): C 177.163 177.163 177.897 -0.734 RESID 20 (E): CA 58.372 58.372 58.580 -0.208 RESID 20 (E): CB 28.044 28.044 29.892 -1.848 RESID 20 (E): H 8.299 8.299 7.711 0.588 RESID 21 (Y): N 118.601 118.601 120.959 -2.358 RESID 21 (Y): HA 4.605 4.605 4.502 0.103 RESID 21 (Y): C 177.166 177.166 177.813 -0.647 RESID 21 (Y): CA 60.406 60.406 61.577 -1.171 RESID 21 (Y): CB 38.478 38.478 38.680 -0.202 RESID 21 (Y): H 8.165 8.165 8.684 -0.519 RESID 22 (T): N 112.362 112.362 112.768 -0.406 RESID 22 (T): HA 4.203 4.203 4.116 0.087 RESID 22 (T): C 176.226 176.226 174.409 1.817 RESID 22 (T): CA 64.825 64.825 64.555 0.270 RESID 22 (T): CB 69.471 69.471 68.867 0.604 RESID 22 (T): H 8.063 8.063 8.114 -0.051 RESID 23 (D): N 121.414 121.414 119.675 1.739 RESID 23 (D): HA 4.743 4.743 4.585 0.158 RESID 23 (D): C 176.664 176.664 177.916 -1.252 RESID 23 (D): CA 55.159 55.159 57.662 -2.503 RESID 23 (D): CB 37.475 37.475 41.529 -4.054 RESID 23 (D): H 8.355 8.355 7.243 1.112 RESID 24 (W): N 121.858 121.858 122.884 -1.026 RESID 24 (W): HA 4.640 4.640 4.080 0.560 RESID 24 (W): C 178.311 178.311 177.707 0.604 RESID 24 (W): CA 59.644 59.644 61.353 -1.709 RESID 24 (W): CB 28.743 28.743 29.360 -0.617 RESID 24 (W): H 8.363 8.363 8.854 -0.491 RESID 25 (K): N 120.099 120.099 117.416 2.683 RESID 25 (K): HA 4.076 4.076 2.429 1.647 RESID 25 (K): C 177.946 177.946 177.594 0.352 RESID 25 (K): CA 58.134 58.134 58.037 0.097 RESID 25 (K): CB 32.270 32.270 31.628 0.642 RESID 25 (K): H 8.291 8.291 7.297 0.994 RESID 26 (S): N 113.558 113.558 112.281 1.277 RESID 26 (S): HA 4.541 4.541 4.343 0.198 RESID 26 (S): C 175.212 175.212 175.265 -0.053 RESID 26 (S): CA 59.813 59.813 59.791 0.022 RESID 26 (S): CB 63.672 63.672 64.520 -0.848 RESID 26 (S): H 8.088 8.088 7.925 0.163 RESID 27 (S): N 116.456 116.456 117.368 -0.912 RESID 27 (S): HA 4.534 4.534 4.487 0.047 RESID 27 (S): C 175.216 175.216 174.842 0.374 RESID 27 (S): CA 60.042 60.042 58.942 1.100 RESID 27 (S): CB 63.782 63.782 62.997 0.785 RESID 27 (S): H 8.025 8.025 8.396 -0.371 RESID 28 (G): N 108.769 108.769 107.749 1.020 RESID 28 (G): C 174.198 174.198 172.869 1.329 RESID 28 (G): CA 45.875 45.875 45.024 0.851 RESID 28 (G): H 8.051 8.051 7.656 0.395 RESID 29 (A): N 121.719 121.719 121.561 0.158 RESID 29 (A): HA 4.411 4.411 4.527 -0.116 RESID 29 (A): C 177.554 177.554 176.412 1.142 RESID 29 (A): CA 53.085 53.085 53.339 -0.254 RESID 29 (A): CB 18.774 18.774 18.833 -0.059 RESID 29 (A): H 7.749 7.749 7.609 0.140 RESID 30 (L): N 118.220 118.220 113.508 4.712 RESID 30 (L): HA 4.546 4.546 4.495 0.051 RESID 30 (L): C 176.978 176.978 177.906 -0.928 RESID 30 (L): CA 55.667 55.667 55.715 -0.048 RESID 30 (L): CB 42.756 42.756 42.044 0.712 RESID 30 (L): H 7.660 7.660 7.723 -0.063 RESID 31 (I): N 118.934 118.934 119.975 -1.041 RESID 31 (I): HA 4.385 4.385 4.180 0.205 RESID 31 (I): C 175.025 175.025 175.163 -0.138 RESID 31 (I): CA 62.676 62.676 65.888 -3.212 RESID 31 (I): CB 37.571 37.571 35.511 2.059 RESID 31 (I): H 7.446 7.446 8.228 -0.782 RESID 32 (P): HA 4.479 4.479 4.331 0.148 RESID 32 (P): C 177.601 177.601 178.303 -0.702 RESID 32 (P): CA 65.320 65.320 65.897 -0.577 RESID 32 (P): CB 31.235 31.235 30.832 0.403 RESID 33 (A): N 118.822 118.822 122.023 -3.201 RESID 33 (A): HA 4.367 4.367 4.155 0.212 RESID 33 (A): C 179.269 179.269 179.962 -0.693 RESID 33 (A): CA 54.817 54.817 55.042 -0.225 RESID 33 (A): CB 17.892 17.892 18.304 -0.412 RESID 33 (A): H 7.293 7.293 8.193 -0.900 RESID 34 (I): N 116.953 116.953 118.858 -1.905 RESID 34 (I): HA 4.090 4.090 3.665 0.425 RESID 34 (I): C 177.061 177.061 178.462 -1.401 RESID 34 (I): CA 63.985 63.985 64.939 -0.954 RESID 34 (I): CB 38.119 38.119 37.080 1.039 RESID 34 (I): H 7.766 7.766 7.795 -0.029 RESID 35 (Y): N 118.432 118.432 119.775 -1.343 RESID 35 (Y): HA 4.368 4.368 4.064 0.304 RESID 35 (Y): C 178.052 178.052 178.310 -0.258 RESID 35 (Y): CA 61.122 61.122 62.509 -1.387 RESID 35 (Y): CB 37.936 37.936 38.359 -0.423 RESID 35 (Y): H 7.988 7.988 7.801 0.187 RESID 36 (M): N 117.042 117.042 118.087 -1.045 RESID 36 (M): HA 4.534 4.534 4.173 0.361 RESID 36 (M): C 177.734 177.734 178.489 -0.755 RESID 36 (M): CA 58.272 58.272 57.899 0.373 RESID 36 (M): CB 31.979 31.979 32.044 -0.065 RESID 36 (M): H 7.934 7.934 8.713 -0.779 RESID 37 (L): N 120.539 120.539 119.922 0.617 RESID 37 (L): HA 4.343 4.343 4.060 0.283 RESID 37 (L): C 178.746 178.746 178.597 0.149 RESID 37 (L): CA 58.712 58.712 58.386 0.326 RESID 37 (L): CB 42.038 42.038 42.109 -0.071 RESID 37 (L): H 8.013 8.013 8.529 -0.516 RESID 38 (V): N 117.729 117.729 116.674 1.055 RESID 38 (V): HA 3.777 3.777 3.914 -0.137 RESID 38 (V): C 179.009 179.009 176.463 2.546 RESID 38 (V): CA 67.199 67.199 64.522 2.678 RESID 38 (V): CB 31.665 31.665 31.947 -0.282 RESID 38 (V): H 8.360 8.360 7.768 0.592 RESID 39 (F): N 120.549 120.549 122.059 -1.510 RESID 39 (F): HA 4.425 4.425 4.419 0.006 RESID 39 (F): C 179.129 179.129 177.197 1.932 RESID 39 (F): CA 61.522 61.522 61.580 -0.057 RESID 39 (F): CB 39.103 39.103 40.897 -1.794 RESID 39 (F): H 8.225 8.225 8.180 0.045 RESID 40 (L): N 122.778 122.778 113.461 9.317 RESID 40 (L): HA 4.167 4.167 4.421 -0.254 RESID 40 (L): C 180.673 180.673 177.104 3.569 RESID 40 (L): CA 58.638 58.638 56.827 1.811 RESID 40 (L): CB 42.164 42.164 41.653 0.511 RESID 40 (L): H 8.874 8.874 8.268 0.606 RESID 41 (L): N 122.144 122.144 116.524 5.620 RESID 41 (L): HA 4.236 4.236 4.578 -0.342 RESID 41 (L): C 180.709 180.709 177.255 3.454 RESID 41 (L): CA 58.470 58.470 54.733 3.737 RESID 41 (L): CB 41.778 41.778 43.119 -1.341 RESID 41 (L): H 9.193 9.193 7.737 1.456 RESID 42 (G): N 107.124 107.124 106.205 0.919 RESID 42 (G): C 176.537 176.537 174.465 2.072 RESID 42 (G): CA 46.733 46.733 45.614 1.119 RESID 42 (G): H 8.755 8.755 7.411 1.344 RESID 43 (T): N 113.411 113.411 113.032 0.379 RESID 43 (T): HA 4.299 4.299 4.273 0.026 RESID 43 (T): C 176.797 176.797 173.703 3.094 RESID 43 (T): CA 64.990 64.990 61.875 3.115 RESID 43 (T): CB 69.731 69.731 68.884 0.847 RESID 43 (T): H 8.179 8.179 7.908 0.271 RESID 44 (T): N 114.667 114.667 115.619 -0.952 RESID 44 (T): HA 4.366 4.366 4.415 -0.049 RESID 44 (T): C 176.375 176.375 174.973 1.402 RESID 44 (T): CA 64.833 64.833 63.088 1.745 RESID 44 (T): CB 69.988 69.988 69.944 0.044 RESID 44 (T): H 8.026 8.026 7.723 0.303 RESID 45 (G): N 109.336 109.336 109.096 0.240 RESID 45 (G): C 174.924 174.924 174.290 0.634 RESID 45 (G): CA 46.727 46.727 44.472 2.255 RESID 45 (G): H 8.261 8.261 8.525 -0.264 RESID 46 (N): N 117.547 117.547 118.702 -1.155 RESID 46 (N): HA 4.739 4.739 4.735 0.004 RESID 46 (N): C 176.815 176.815 176.460 0.355 RESID 46 (N): CA 55.350 55.350 55.451 -0.101 RESID 46 (N): CB 38.493 38.493 39.330 -0.836 RESID 46 (N): H 8.083 8.083 7.873 0.210 RESID 47 (G): N 106.960 106.960 110.075 -3.115 RESID 47 (G): C 175.001 175.001 176.259 -1.258 RESID 47 (G): CA 46.987 46.987 46.829 0.158 RESID 47 (G): H 8.318 8.318 8.444 -0.126 RESID 48 (L): N 120.991 120.991 121.931 -0.940 RESID 48 (L): HA 4.489 4.489 4.102 0.387 RESID 48 (L): C 180.375 180.375 178.849 1.526 RESID 48 (L): CA 58.248 58.248 57.583 0.666 RESID 48 (L): CB 42.047 42.047 41.717 0.330 RESID 48 (L): H 7.999 7.999 8.096 -0.097 RESID 49 (V): N 121.040 121.040 117.963 3.077 RESID 49 (V): HA 3.833 3.833 3.616 0.217 RESID 49 (V): C 178.016 178.016 178.085 -0.069 RESID 49 (V): CA 67.217 67.217 66.846 0.371 RESID 49 (V): CB 31.940 31.940 31.624 0.316 RESID 49 (V): H 7.989 7.989 7.789 0.200 RESID 50 (L): N 119.986 119.986 119.286 0.700 RESID 50 (L): HA 4.197 4.197 3.888 0.309 RESID 50 (L): C 178.823 178.823 179.102 -0.279 RESID 50 (L): CA 58.690 58.690 57.842 0.848 RESID 50 (L): CB 41.665 41.665 41.393 0.272 RESID 50 (L): H 7.926 7.926 7.746 0.180 RESID 51 (W): N 117.842 117.842 120.264 -2.422 RESID 51 (W): HA 4.687 4.687 4.293 0.394 RESID 51 (W): C 178.729 178.729 177.718 1.011 RESID 51 (W): CA 60.380 60.380 60.738 -0.358 RESID 51 (W): CB 29.541 29.541 29.809 -0.268 RESID 51 (W): H 8.525 8.525 8.136 0.389 RESID 52 (T): N 114.722 114.722 115.779 -1.057 RESID 52 (T): HA 4.007 4.007 3.669 0.338 RESID 52 (T): C 176.228 176.228 177.089 -0.861 RESID 52 (T): CA 67.517 67.517 67.161 0.356 RESID 52 (T): CB 69.051 69.051 69.050 0.001 RESID 52 (T): H 8.248 8.248 8.497 -0.249 RESID 53 (V): N 123.008 123.008 122.346 0.662 RESID 53 (V): HA 3.748 3.748 3.765 -0.017 RESID 53 (V): C 178.474 178.474 177.348 1.126 RESID 53 (V): CA 67.455 67.455 66.521 0.934 RESID 53 (V): CB 31.840 31.840 31.402 0.438 RESID 53 (V): H 8.634 8.634 8.790 -0.156 RESID 54 (F): N 119.554 119.554 116.932 2.622 RESID 54 (F): HA 4.410 4.410 4.121 0.289 RESID 54 (F): C 179.173 179.173 176.938 2.235 RESID 54 (F): CA 61.087 61.087 60.996 0.091 RESID 54 (F): CB 38.790 38.790 38.041 0.749 RESID 54 (F): H 8.860 8.860 8.061 0.799 RESID 55 (R): N 118.355 118.355 116.161 2.194 RESID 55 (R): HA 4.120 4.120 4.206 -0.086 RESID 55 (R): C 178.719 178.719 177.063 1.656 RESID 55 (R): CA 58.976 58.976 57.130 1.846 RESID 55 (R): CB 30.078 30.078 30.801 -0.723 RESID 55 (R): H 8.296 8.296 7.465 0.831 RESID 56 (K): N 119.698 119.698 117.657 2.041 RESID 56 (K): HA 4.293 4.293 4.476 -0.183 RESID 56 (K): C 178.742 178.742 177.584 1.158 RESID 56 (K): CA 59.051 59.051 58.320 0.731 RESID 56 (K): CB 32.771 32.771 33.255 -0.484 RESID 56 (K): H 8.377 8.377 8.091 0.286 RESID 57 (K): N 119.104 119.104 119.958 -0.854 RESID 57 (K): HA 4.345 4.345 4.459 -0.114 RESID 57 (K): C 178.311 178.311 178.126 0.185 RESID 57 (K): CA 58.132 58.132 56.523 1.609 RESID 57 (K): CB 32.690 32.690 33.499 -0.809 RESID 57 (K): H 8.610 8.610 8.527 0.083 RESID 58 (G): N 106.684 106.684 108.677 -1.993 RESID 58 (G): C 174.451 174.451 175.339 -0.888 RESID 58 (G): CA 45.913 45.913 46.242 -0.329 RESID 58 (G): H 8.154 8.154 7.863 0.291 RESID 59 (H): N 116.995 116.995 117.848 -0.853 RESID 59 (H): HA 4.775 4.775 4.298 0.477 RESID 59 (H): C 174.529 174.529 175.406 -0.877 RESID 59 (H): CA 56.140 56.140 58.058 -1.918 RESID 59 (H): CB 28.627 28.627 29.680 -1.053 RESID 59 (H): H 8.106 8.106 8.009 0.097 RESID 60 (H): N 117.887 117.887 117.430 0.457 RESID 60 (H): HA 4.846 4.846 4.783 0.063 RESID 60 (H): C 174.247 174.247 173.638 0.609 RESID 60 (H): CA 55.907 55.907 55.487 0.420 RESID 60 (H): CB 29.050 29.050 29.697 -0.647 RESID 60 (H): H 8.425 8.425 7.393 1.032 RESID 61 (H): N 118.329 118.329 120.573 -2.244 RESID 61 (H): HA 4.873 4.873 4.752 0.121 RESID 61 (H): C 174.139 174.139 175.183 -1.044 RESID 61 (H): CA 55.794 55.794 55.589 0.205 RESID 61 (H): CB 29.270 29.270 31.725 -2.455 RESID 61 (H): H 8.573 8.573 8.331 0.242 RESID 62 (H): N 118.968 118.968 122.911 -3.943 RESID 62 (H): HA 4.875 4.875 4.230 0.645 RESID 62 (H): C 173.827 173.827 174.250 -0.423 RESID 62 (H): CA 55.768 55.768 56.594 -0.826 RESID 62 (H): CB 29.268 29.268 29.982 -0.714 RESID 62 (H): H 8.662 8.662 8.887 -0.225 RESID 63 (H): N 118.949 118.949 120.398 -1.449 RESID 63 (H): HA 4.850 4.850 4.329 0.521 RESID 63 (H): C 173.433 173.433 174.697 -1.264 RESID 63 (H): CA 55.789 55.789 56.793 -1.004 RESID 63 (H): CB 29.462 29.462 28.981 0.481 RESID 63 (H): H 8.518 8.518 8.842 -0.324 N HA C CA CB H RESID 3 (E): 3.659 -0.182 1.496 -0.136 -2.320 -0.383 RESID 4 (G): -0.257 ----- 0.881 0.124 ----- -0.520 RESID 5 (G): -1.554 ----- 0.463 0.482 ----- -0.190 RESID 6 (D): -1.701 0.158 -0.025 -0.245 -3.405 0.597 RESID 7 (F): 0.103 -0.093 -0.622 1.307 -0.813 0.178 RESID 8 (D): -1.913 0.092 -0.513 -0.869 -2.211 -0.446 RESID 9 (N): 0.309 0.235 -1.135 0.084 0.037 0.127 RESID 10 (Y): 4.041 0.455 1.533 -1.144 1.347 -1.031 RESID 11 (Y): 1.790 0.152 2.355 0.063 -0.481 0.042 RESID 12 (G): 2.700 ----- 1.041 -0.361 ----- -0.283 RESID 13 (A): 1.258 -0.181 0.785 1.436 -1.350 -0.095 RESID 14 (D): -2.332 0.213 -1.564 -1.984 -3.042 0.129 RESID 15 (N): 0.521 0.503 -0.860 -2.005 0.437 -0.346 RESID 16 (Q): 4.237 0.150 -0.170 -0.151 0.444 0.011 RESID 17 (S): -1.370 0.286 -1.018 -0.413 0.421 0.901 RESID 18 (E): -2.216 0.482 -0.546 -1.609 -1.718 -0.305 RESID 19 (C): 3.652 0.274 -0.852 -1.597 0.236 -0.111 RESID 20 (E): 1.151 0.033 -0.734 -0.208 -1.848 0.588 RESID 21 (Y): -2.358 0.103 -0.647 -1.171 -0.202 -0.519 RESID 22 (T): -0.406 0.087 1.817 0.270 0.604 -0.051 RESID 23 (D): 1.739 0.158 -1.252 -2.503 -4.054 1.112 RESID 24 (W): -1.026 0.560 0.604 -1.709 -0.617 -0.491 RESID 25 (K): 2.683 1.647 0.352 0.097 0.642 0.994 RESID 26 (S): 1.277 0.198 -0.053 0.022 -0.848 0.163 RESID 27 (S): -0.912 0.047 0.374 1.100 0.785 -0.371 RESID 28 (G): 1.020 ----- 1.329 0.851 ----- 0.395 RESID 29 (A): 0.158 -0.116 1.142 -0.254 -0.059 0.140 RESID 30 (L): 4.712 0.051 -0.928 -0.048 0.712 -0.063 RESID 31 (I): -1.041 0.205 -0.138 -3.212 2.059 -0.782 RESID 32 (P): ----- 0.148 -0.702 -0.577 0.403 ----- RESID 33 (A): -3.201 0.212 -0.693 -0.225 -0.412 -0.900 RESID 34 (I): -1.905 0.425 -1.401 -0.954 1.039 -0.029 RESID 35 (Y): -1.343 0.304 -0.258 -1.387 -0.423 0.187 RESID 36 (M): -1.045 0.361 -0.755 0.373 -0.065 -0.779 RESID 37 (L): 0.617 0.283 0.149 0.326 -0.071 -0.516 RESID 38 (V): 1.055 -0.137 2.546 2.678 -0.282 0.592 RESID 39 (F): -1.510 0.006 1.932 -0.057 -1.794 0.045 RESID 40 (L): 9.317 -0.254 3.569 1.811 0.511 0.606 RESID 41 (L): 5.620 -0.342 3.454 3.737 -1.341 1.456 RESID 42 (G): 0.919 ----- 2.072 1.119 ----- 1.344 RESID 43 (T): 0.379 0.026 3.094 3.115 0.847 0.271 RESID 44 (T): -0.952 -0.049 1.402 1.745 0.044 0.303 RESID 45 (G): 0.240 ----- 0.634 2.255 ----- -0.264 RESID 46 (N): -1.155 0.004 0.355 -0.101 -0.836 0.210 RESID 47 (G): -3.115 ----- -1.258 0.158 ----- -0.126 RESID 48 (L): -0.940 0.387 1.526 0.666 0.330 -0.097 RESID 49 (V): 3.077 0.217 -0.069 0.371 0.316 0.200 RESID 50 (L): 0.700 0.309 -0.279 0.848 0.272 0.180 RESID 51 (W): -2.422 0.394 1.011 -0.358 -0.268 0.389 RESID 52 (T): -1.057 0.338 -0.861 0.356 0.001 -0.249 RESID 53 (V): 0.662 -0.017 1.126 0.934 0.438 -0.156 RESID 54 (F): 2.622 0.289 2.235 0.091 0.749 0.799 RESID 55 (R): 2.194 -0.086 1.656 1.846 -0.723 0.831 RESID 56 (K): 2.041 -0.183 1.158 0.731 -0.484 0.286 RESID 57 (K): -0.854 -0.114 0.185 1.609 -0.809 0.083 RESID 58 (G): -1.993 ----- -0.888 -0.329 ----- 0.291 RESID 59 (H): -0.853 0.477 -0.877 -1.918 -1.053 0.097 RESID 60 (H): 0.457 0.063 0.609 0.420 -0.647 1.032 RESID 61 (H): -2.244 0.121 -1.044 0.205 -2.455 0.242 RESID 62 (H): -3.943 0.645 -0.423 -0.826 -0.714 -0.225 RESID 63 (H): -1.449 0.521 -1.264 -1.004 0.481 -0.324 DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 61 Average Difference: -0.306 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 66 Average Difference: -0.134 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.309 ppm Count: 62 Average Difference: -0.341 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 62 Average Difference: -0.054 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 54 Average Difference: 0.439 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 61 Average Difference: -0.079 +/- 0.529 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.790 -0.468 RESID 2 (E): HA 4.678 4.678 4.445 0.233 RESID 2 (E): C 175.160 175.160 176.267 -1.107 RESID 2 (E): CA 56.093 56.093 56.026 0.067 RESID 2 (E): CB 29.175 29.175 28.190 0.985 RESID 2 (E): H 8.641 8.641 8.554 0.087 RESID 3 (E): N 121.391 121.391 122.642 -1.251 RESID 3 (E): HA 4.630 4.630 4.164 0.466 RESID 3 (E): C 176.097 176.097 176.153 -0.056 RESID 3 (E): CA 56.087 56.087 56.569 -0.482 RESID 3 (E): CB 29.184 29.184 30.305 -1.121 RESID 3 (E): H 8.448 8.448 8.165 0.283 RESID 4 (G): N 109.002 109.002 110.512 -1.510 RESID 4 (G): C 174.407 174.407 174.021 0.386 RESID 4 (G): CA 45.445 45.445 45.258 0.187 RESID 4 (G): H 8.333 8.333 8.602 -0.269 RESID 5 (G): N 107.419 107.419 109.763 -2.344 RESID 5 (G): C 173.914 173.914 173.311 0.603 RESID 5 (G): CA 45.490 45.490 44.805 0.685 RESID 5 (G): H 8.120 8.120 8.141 -0.021 RESID 6 (D): N 117.918 117.918 117.140 0.778 RESID 6 (D): HA 4.906 4.906 4.541 0.365 RESID 6 (D): C 175.114 175.114 174.945 0.169 RESID 6 (D): CA 53.119 53.119 53.711 -0.592 RESID 6 (D): CB 37.959 37.959 40.768 -2.809 RESID 6 (D): H 8.204 8.204 8.391 -0.187 RESID 7 (F): N 119.801 119.801 119.881 -0.080 RESID 7 (F): HA 4.710 4.710 4.131 0.579 RESID 7 (F): C 175.789 175.789 173.460 2.329 RESID 7 (F): CA 58.676 58.676 58.729 -0.053 RESID 7 (F): CB 39.169 39.169 39.703 -0.534 RESID 7 (F): H 8.072 8.072 7.878 0.194 RESID 8 (D): N 117.963 117.963 124.099 -6.136 RESID 8 (D): HA 4.777 4.777 4.804 -0.027 RESID 8 (D): C 174.919 174.919 174.606 0.313 RESID 8 (D): CA 53.580 53.580 53.709 -0.129 RESID 8 (D): CB 37.723 37.723 41.150 -3.427 RESID 8 (D): H 8.184 8.184 8.543 -0.359 RESID 9 (N): N 117.736 117.736 115.511 2.225 RESID 9 (N): HA 4.790 4.790 4.510 0.280 RESID 9 (N): C 174.974 174.974 175.165 -0.191 RESID 9 (N): CA 53.736 53.736 54.746 -1.010 RESID 9 (N): CB 38.570 38.570 39.024 -0.454 RESID 9 (N): H 8.080 8.080 8.667 -0.587 RESID 10 (Y): N 119.580 119.580 123.323 -3.743 RESID 10 (Y): HA 4.626 4.626 4.300 0.326 RESID 10 (Y): C 175.935 175.935 176.252 -0.317 RESID 10 (Y): CA 58.779 58.779 59.227 -0.448 RESID 10 (Y): CB 38.514 38.514 37.597 0.917 RESID 10 (Y): H 7.869 7.869 8.693 -0.824 RESID 11 (Y): N 120.254 120.254 127.686 -7.432 RESID 11 (Y): HA 4.619 4.619 3.994 0.625 RESID 11 (Y): C 176.666 176.666 175.082 1.584 RESID 11 (Y): CA 58.856 58.856 58.974 -0.118 RESID 11 (Y): CB 38.488 38.488 36.624 1.864 RESID 11 (Y): H 7.906 7.906 8.514 -0.608 RESID 12 (G): N 108.226 108.226 104.312 3.914 RESID 12 (G): C 174.314 174.314 174.188 0.126 RESID 12 (G): CA 45.780 45.780 45.780 0.000 RESID 12 (G): H 7.817 7.817 8.229 -0.412 RESID 13 (A): N 122.970 122.970 121.690 1.280 RESID 13 (A): HA 4.470 4.470 4.451 0.019 RESID 13 (A): C 178.137 178.137 177.921 0.216 RESID 13 (A): CA 53.450 53.450 53.249 0.201 RESID 13 (A): CB 18.683 18.683 20.152 -1.469 RESID 13 (A): H 7.913 7.913 8.358 -0.445 RESID 14 (D): N 116.374 116.374 117.664 -1.290 RESID 14 (D): HA 4.875 4.875 4.575 0.300 RESID 14 (D): C 175.450 175.450 177.518 -2.068 RESID 14 (D): CA 53.640 53.640 55.818 -2.178 RESID 14 (D): CB 37.862 37.862 40.581 -2.719 RESID 14 (D): H 8.348 8.348 7.911 0.437 RESID 15 (N): N 118.423 118.423 118.248 0.175 RESID 15 (N): HA 4.870 4.870 4.724 0.146 RESID 15 (N): C 176.054 176.054 176.334 -0.280 RESID 15 (N): CA 54.428 54.428 55.653 -1.225 RESID 15 (N): CB 38.682 38.682 38.365 0.317 RESID 15 (N): H 8.272 8.272 8.804 -0.532 RESID 16 (Q): N 120.129 120.129 115.593 4.536 RESID 16 (Q): HA 4.416 4.416 4.434 -0.018 RESID 16 (Q): C 177.337 177.337 177.401 -0.064 RESID 16 (Q): CA 58.256 58.256 57.031 1.225 RESID 16 (Q): CB 28.784 28.784 29.304 -0.520 RESID 16 (Q): H 8.481 8.481 7.842 0.639 RESID 17 (S): N 115.051 115.051 117.917 -2.866 RESID 17 (S): HA 4.505 4.505 4.314 0.191 RESID 17 (S): C 175.596 175.596 176.642 -1.046 RESID 17 (S): CA 60.767 60.767 61.157 -0.390 RESID 17 (S): CB 63.325 63.325 63.180 0.145 RESID 17 (S): H 8.380 8.380 8.408 -0.028 RESID 18 (E): N 120.901 120.901 121.351 -0.450 RESID 18 (E): HA 4.459 4.459 4.107 0.352 RESID 18 (E): C 177.867 177.867 178.032 -0.165 RESID 18 (E): CA 58.223 58.223 59.093 -0.870 RESID 18 (E): CB 28.065 28.065 28.616 -0.551 RESID 18 (E): H 8.233 8.233 8.530 -0.297 RESID 19 (C): N 118.899 118.899 118.648 0.251 RESID 19 (C): HA 4.476 4.476 4.239 0.237 RESID 19 (C): C 175.896 175.896 176.330 -0.434 RESID 19 (C): CA 61.262 61.262 61.555 -0.293 RESID 19 (C): CB 27.059 27.059 27.591 -0.532 RESID 19 (C): H 8.245 8.245 7.516 0.729 RESID 20 (E): N 120.324 120.324 117.855 2.469 RESID 20 (E): HA 4.327 4.327 4.306 0.021 RESID 20 (E): C 177.163 177.163 177.878 -0.715 RESID 20 (E): CA 58.372 58.372 57.537 0.835 RESID 20 (E): CB 28.044 28.044 28.874 -0.830 RESID 20 (E): H 8.299 8.299 8.758 -0.459 RESID 21 (Y): N 118.601 118.601 121.876 -3.275 RESID 21 (Y): HA 4.605 4.605 4.814 -0.209 RESID 21 (Y): C 177.166 177.166 177.173 -0.007 RESID 21 (Y): CA 60.406 60.406 61.219 -0.813 RESID 21 (Y): CB 38.478 38.478 39.447 -0.968 RESID 21 (Y): H 8.165 8.165 7.768 0.397 RESID 22 (T): N 112.362 112.362 114.423 -2.061 RESID 22 (T): HA 4.203 4.203 3.548 0.655 RESID 22 (T): C 176.226 176.226 175.979 0.247 RESID 22 (T): CA 64.825 64.825 65.739 -0.914 RESID 22 (T): CB 69.471 69.471 68.691 0.780 RESID 22 (T): H 8.063 8.063 8.141 -0.078 RESID 23 (D): N 121.414 121.414 120.079 1.335 RESID 23 (D): HA 4.743 4.743 4.728 0.015 RESID 23 (D): C 176.664 176.664 177.089 -0.425 RESID 23 (D): CA 55.159 55.159 57.064 -1.905 RESID 23 (D): CB 37.475 37.475 41.155 -3.680 RESID 23 (D): H 8.355 8.355 7.654 0.701 RESID 24 (W): N 121.858 121.858 122.324 -0.466 RESID 24 (W): HA 4.640 4.640 4.173 0.467 RESID 24 (W): C 178.311 178.311 177.653 0.658 RESID 24 (W): CA 59.644 59.644 61.023 -1.379 RESID 24 (W): CB 28.743 28.743 29.461 -0.718 RESID 24 (W): H 8.363 8.363 7.560 0.803 RESID 25 (K): N 120.099 120.099 119.376 0.723 RESID 25 (K): HA 4.076 4.076 2.552 1.524 RESID 25 (K): C 177.946 177.946 177.485 0.461 RESID 25 (K): CA 58.134 58.134 58.751 -0.617 RESID 25 (K): CB 32.270 32.270 31.313 0.957 RESID 25 (K): H 8.291 8.291 7.464 0.827 RESID 26 (S): N 113.558 113.558 113.295 0.263 RESID 26 (S): HA 4.541 4.541 4.219 0.322 RESID 26 (S): C 175.212 175.212 176.646 -1.434 RESID 26 (S): CA 59.813 59.813 60.629 -0.816 RESID 26 (S): CB 63.672 63.672 63.472 0.200 RESID 26 (S): H 8.088 8.088 7.089 0.999 RESID 27 (S): N 116.456 116.456 118.586 -2.130 RESID 27 (S): HA 4.534 4.534 4.311 0.223 RESID 27 (S): C 175.216 175.216 177.048 -1.832 RESID 27 (S): CA 60.042 60.042 61.139 -1.097 RESID 27 (S): CB 63.782 63.782 63.022 0.761 RESID 27 (S): H 8.025 8.025 8.461 -0.436 RESID 28 (G): N 108.769 108.769 107.801 0.968 RESID 28 (G): C 174.198 174.198 174.134 0.064 RESID 28 (G): CA 45.875 45.875 45.790 0.085 RESID 28 (G): H 8.051 8.051 8.487 -0.436 RESID 29 (A): N 121.719 121.719 122.895 -1.176 RESID 29 (A): HA 4.411 4.411 4.370 0.041 RESID 29 (A): C 177.554 177.554 177.178 0.376 RESID 29 (A): CA 53.085 53.085 52.563 0.522 RESID 29 (A): CB 18.774 18.774 19.645 -0.872 RESID 29 (A): H 7.749 7.749 7.559 0.190 RESID 30 (L): N 118.220 118.220 112.237 5.983 RESID 30 (L): HA 4.546 4.546 4.790 -0.244 RESID 30 (L): C 176.978 176.978 177.421 -0.443 RESID 30 (L): CA 55.667 55.667 55.568 0.099 RESID 30 (L): CB 42.756 42.756 43.458 -0.702 RESID 30 (L): H 7.660 7.660 7.519 0.141 RESID 31 (I): N 118.934 118.934 122.242 -3.308 RESID 31 (I): HA 4.385 4.385 4.181 0.204 RESID 31 (I): C 175.025 175.025 175.081 -0.056 RESID 31 (I): CA 62.676 62.676 64.352 -1.676 RESID 31 (I): CB 37.571 37.571 35.566 2.006 RESID 31 (I): H 7.446 7.446 8.338 -0.892 RESID 32 (P): HA 4.479 4.479 4.263 0.216 RESID 32 (P): C 177.601 177.601 178.109 -0.508 RESID 32 (P): CA 65.320 65.320 65.439 -0.119 RESID 32 (P): CB 31.235 31.235 30.818 0.417 RESID 33 (A): N 118.822 118.822 121.904 -3.082 RESID 33 (A): HA 4.367 4.367 4.090 0.277 RESID 33 (A): C 179.269 179.269 179.651 -0.382 RESID 33 (A): CA 54.817 54.817 55.176 -0.359 RESID 33 (A): CB 17.892 17.892 18.251 -0.359 RESID 33 (A): H 7.293 7.293 7.481 -0.188 RESID 34 (I): N 116.953 116.953 118.951 -1.998 RESID 34 (I): HA 4.090 4.090 3.670 0.420 RESID 34 (I): C 177.061 177.061 178.514 -1.453 RESID 34 (I): CA 63.985 63.985 64.938 -0.953 RESID 34 (I): CB 38.119 38.119 37.099 1.020 RESID 34 (I): H 7.766 7.766 8.094 -0.328 RESID 35 (Y): N 118.432 118.432 119.396 -0.964 RESID 35 (Y): HA 4.368 4.368 4.096 0.272 RESID 35 (Y): C 178.052 178.052 178.303 -0.251 RESID 35 (Y): CA 61.122 61.122 62.486 -1.363 RESID 35 (Y): CB 37.936 37.936 38.289 -0.353 RESID 35 (Y): H 7.988 7.988 7.627 0.361 RESID 36 (M): N 117.042 117.042 118.413 -1.371 RESID 36 (M): HA 4.534 4.534 4.189 0.345 RESID 36 (M): C 177.734 177.734 178.502 -0.768 RESID 36 (M): CA 58.272 58.272 57.711 0.562 RESID 36 (M): CB 31.979 31.979 32.059 -0.079 RESID 36 (M): H 7.934 7.934 8.766 -0.832 RESID 37 (L): N 120.539 120.539 120.060 0.479 RESID 37 (L): HA 4.343 4.343 4.056 0.287 RESID 37 (L): C 178.746 178.746 178.469 0.277 RESID 37 (L): CA 58.712 58.712 58.234 0.478 RESID 37 (L): CB 42.038 42.038 42.101 -0.063 RESID 37 (L): H 8.013 8.013 8.586 -0.573 RESID 38 (V): N 117.729 117.729 117.033 0.696 RESID 38 (V): HA 3.777 3.777 3.836 -0.059 RESID 38 (V): C 179.009 179.009 176.989 2.020 RESID 38 (V): CA 67.199 67.199 64.711 2.488 RESID 38 (V): CB 31.665 31.665 32.205 -0.540 RESID 38 (V): H 8.360 8.360 7.661 0.699 RESID 39 (F): N 120.549 120.549 122.984 -2.435 RESID 39 (F): HA 4.425 4.425 4.486 -0.061 RESID 39 (F): C 179.129 179.129 176.638 2.491 RESID 39 (F): CA 61.522 61.522 61.196 0.326 RESID 39 (F): CB 39.103 39.103 40.524 -1.421 RESID 39 (F): H 8.225 8.225 8.035 0.190 RESID 40 (L): N 122.778 122.778 115.971 6.807 RESID 40 (L): HA 4.167 4.167 4.426 -0.259 RESID 40 (L): C 180.673 180.673 176.820 3.853 RESID 40 (L): CA 58.638 58.638 57.171 1.467 RESID 40 (L): CB 42.164 42.164 41.110 1.054 RESID 40 (L): H 8.874 8.874 8.356 0.518 RESID 41 (L): N 122.144 122.144 119.194 2.950 RESID 41 (L): HA 4.236 4.236 4.460 -0.224 RESID 41 (L): C 180.709 180.709 178.340 2.369 RESID 41 (L): CA 58.470 58.470 56.490 1.980 RESID 41 (L): CB 41.778 41.778 42.966 -1.188 RESID 41 (L): H 9.193 9.193 7.531 1.662 RESID 42 (G): N 107.124 107.124 103.965 3.159 RESID 42 (G): C 176.537 176.537 174.618 1.919 RESID 42 (G): CA 46.733 46.733 45.874 0.859 RESID 42 (G): H 8.755 8.755 7.761 0.994 RESID 43 (T): N 113.411 113.411 114.752 -1.341 RESID 43 (T): HA 4.299 4.299 4.475 -0.176 RESID 43 (T): C 176.797 176.797 173.858 2.939 RESID 43 (T): CA 64.990 64.990 60.911 4.079 RESID 43 (T): CB 69.731 69.731 68.800 0.931 RESID 43 (T): H 8.179 8.179 7.662 0.517 RESID 44 (T): N 114.667 114.667 117.216 -2.549 RESID 44 (T): HA 4.366 4.366 4.517 -0.151 RESID 44 (T): C 176.375 176.375 175.203 1.172 RESID 44 (T): CA 64.833 64.833 64.514 0.319 RESID 44 (T): CB 69.988 69.988 70.854 -0.866 RESID 44 (T): H 8.026 8.026 7.701 0.325 RESID 45 (G): N 109.336 109.336 109.244 0.092 RESID 45 (G): C 174.924 174.924 174.878 0.046 RESID 45 (G): CA 46.727 46.727 44.982 1.745 RESID 45 (G): H 8.261 8.261 7.999 0.262 RESID 46 (N): N 117.547 117.547 119.632 -2.085 RESID 46 (N): HA 4.739 4.739 4.632 0.107 RESID 46 (N): C 176.815 176.815 176.761 0.054 RESID 46 (N): CA 55.350 55.350 55.681 -0.331 RESID 46 (N): CB 38.493 38.493 38.539 -0.047 RESID 46 (N): H 8.083 8.083 7.985 0.098 RESID 47 (G): N 106.960 106.960 108.389 -1.429 RESID 47 (G): C 175.001 175.001 176.188 -1.187 RESID 47 (G): CA 46.987 46.987 46.478 0.509 RESID 47 (G): H 8.318 8.318 8.313 0.005 RESID 48 (L): N 120.991 120.991 121.964 -0.973 RESID 48 (L): HA 4.489 4.489 4.083 0.406 RESID 48 (L): C 180.375 180.375 178.646 1.729 RESID 48 (L): CA 58.248 58.248 57.622 0.626 RESID 48 (L): CB 42.047 42.047 41.919 0.128 RESID 48 (L): H 7.999 7.999 7.735 0.264 RESID 49 (V): N 121.040 121.040 118.492 2.548 RESID 49 (V): HA 3.833 3.833 3.675 0.158 RESID 49 (V): C 178.016 178.016 178.124 -0.108 RESID 49 (V): CA 67.217 67.217 66.786 0.431 RESID 49 (V): CB 31.940 31.940 31.314 0.626 RESID 49 (V): H 7.989 7.989 7.346 0.643 RESID 50 (L): N 119.986 119.986 119.375 0.611 RESID 50 (L): HA 4.197 4.197 3.900 0.297 RESID 50 (L): C 178.823 178.823 179.357 -0.534 RESID 50 (L): CA 58.690 58.690 57.909 0.781 RESID 50 (L): CB 41.665 41.665 41.365 0.300 RESID 50 (L): H 7.926 7.926 7.754 0.172 RESID 51 (W): N 117.842 117.842 120.754 -2.912 RESID 51 (W): HA 4.687 4.687 4.322 0.365 RESID 51 (W): C 178.729 178.729 178.508 0.221 RESID 51 (W): CA 60.380 60.380 61.024 -0.644 RESID 51 (W): CB 29.541 29.541 29.822 -0.281 RESID 51 (W): H 8.525 8.525 8.241 0.284 RESID 52 (T): N 114.722 114.722 117.697 -2.975 RESID 52 (T): HA 4.007 4.007 3.637 0.370 RESID 52 (T): C 176.228 176.228 176.926 -0.698 RESID 52 (T): CA 67.517 67.517 67.293 0.223 RESID 52 (T): CB 69.051 69.051 69.027 0.024 RESID 52 (T): H 8.248 8.248 8.661 -0.413 RESID 53 (V): N 123.008 123.008 122.253 0.755 RESID 53 (V): HA 3.748 3.748 3.712 0.036 RESID 53 (V): C 178.474 178.474 177.110 1.364 RESID 53 (V): CA 67.455 67.455 66.454 1.000 RESID 53 (V): CB 31.840 31.840 31.388 0.452 RESID 53 (V): H 8.634 8.634 8.831 -0.197 RESID 54 (F): N 119.554 119.554 117.244 2.310 RESID 54 (F): HA 4.410 4.410 4.196 0.214 RESID 54 (F): C 179.173 179.173 176.894 2.279 RESID 54 (F): CA 61.087 61.087 60.633 0.454 RESID 54 (F): CB 38.790 38.790 38.379 0.411 RESID 54 (F): H 8.860 8.860 7.776 1.084 RESID 55 (R): N 118.355 118.355 116.350 2.005 RESID 55 (R): HA 4.120 4.120 4.249 -0.129 RESID 55 (R): C 178.719 178.719 176.151 2.568 RESID 55 (R): CA 58.976 58.976 56.629 2.347 RESID 55 (R): CB 30.078 30.078 30.387 -0.309 RESID 55 (R): H 8.296 8.296 7.691 0.605 RESID 56 (K): N 119.698 119.698 117.932 1.766 RESID 56 (K): HA 4.293 4.293 4.424 -0.131 RESID 56 (K): C 178.742 178.742 177.342 1.400 RESID 56 (K): CA 59.051 59.051 57.391 1.660 RESID 56 (K): CB 32.771 32.771 34.082 -1.311 RESID 56 (K): H 8.377 8.377 8.159 0.218 RESID 57 (K): N 119.104 119.104 119.924 -0.820 RESID 57 (K): HA 4.345 4.345 4.415 -0.070 RESID 57 (K): C 178.311 178.311 177.852 0.459 RESID 57 (K): CA 58.132 58.132 57.807 0.325 RESID 57 (K): CB 32.690 32.690 33.381 -0.691 RESID 57 (K): H 8.610 8.610 8.318 0.292 RESID 58 (G): N 106.684 106.684 106.124 0.560 RESID 58 (G): C 174.451 174.451 175.503 -1.052 RESID 58 (G): CA 45.913 45.913 46.205 -0.291 RESID 58 (G): H 8.154 8.154 7.948 0.206 RESID 59 (H): N 116.995 116.995 119.570 -2.575 RESID 59 (H): HA 4.775 4.775 4.097 0.678 RESID 59 (H): C 174.529 174.529 176.555 -2.026 RESID 59 (H): CA 56.140 56.140 58.008 -1.868 RESID 59 (H): CB 28.627 28.627 29.326 -0.699 RESID 59 (H): H 8.106 8.106 8.233 -0.127 RESID 60 (H): N 117.887 117.887 117.086 0.801 RESID 60 (H): HA 4.846 4.846 3.647 1.199 RESID 60 (H): C 174.247 174.247 175.378 -1.131 RESID 60 (H): CA 55.907 55.907 57.585 -1.678 RESID 60 (H): CB 29.050 29.050 30.024 -0.974 RESID 60 (H): H 8.425 8.425 8.425 -0.000 RESID 61 (H): N 118.329 118.329 112.820 5.509 RESID 61 (H): HA 4.873 4.873 4.524 0.349 RESID 61 (H): C 174.139 174.139 175.183 -1.044 RESID 61 (H): CA 55.794 55.794 54.514 1.280 RESID 61 (H): CB 29.270 29.270 31.846 -2.576 RESID 61 (H): H 8.573 8.573 7.645 0.928 RESID 62 (H): N 118.968 118.968 120.033 -1.065 RESID 62 (H): HA 4.875 4.875 4.232 0.643 RESID 62 (H): C 173.827 173.827 176.212 -2.385 RESID 62 (H): CA 55.768 55.768 58.797 -3.029 RESID 62 (H): CB 29.268 29.268 29.752 -0.484 RESID 62 (H): H 8.662 8.662 6.937 1.725 RESID 63 (H): N 118.949 118.949 117.856 1.093 RESID 63 (H): HA 4.850 4.850 4.289 0.561 RESID 63 (H): C 173.433 173.433 174.172 -0.739 RESID 63 (H): CA 55.789 55.789 55.943 -0.154 RESID 63 (H): CB 29.462 29.462 27.624 1.838 RESID 63 (H): H 8.518 8.518 8.584 -0.066 N HA C CA CB H RESID 3 (E): -1.251 0.466 -0.056 -0.482 -1.121 0.283 RESID 4 (G): -1.510 ----- 0.386 0.187 ----- -0.269 RESID 5 (G): -2.344 ----- 0.603 0.685 ----- -0.021 RESID 6 (D): 0.778 0.365 0.169 -0.592 -2.809 -0.187 RESID 7 (F): -0.080 0.579 2.329 -0.053 -0.534 0.194 RESID 8 (D): -6.136 -0.027 0.313 -0.129 -3.427 -0.359 RESID 9 (N): 2.225 0.280 -0.191 -1.010 -0.454 -0.587 RESID 10 (Y): -3.743 0.326 -0.317 -0.448 0.917 -0.824 RESID 11 (Y): -7.432 0.625 1.584 -0.118 1.864 -0.608 RESID 12 (G): 3.914 ----- 0.126 0.000 ----- -0.412 RESID 13 (A): 1.280 0.019 0.216 0.201 -1.469 -0.445 RESID 14 (D): -1.290 0.300 -2.068 -2.178 -2.719 0.437 RESID 15 (N): 0.175 0.146 -0.280 -1.225 0.317 -0.532 RESID 16 (Q): 4.536 -0.018 -0.064 1.225 -0.520 0.639 RESID 17 (S): -2.866 0.191 -1.046 -0.390 0.145 -0.028 RESID 18 (E): -0.450 0.352 -0.165 -0.870 -0.551 -0.297 RESID 19 (C): 0.251 0.237 -0.434 -0.293 -0.532 0.729 RESID 20 (E): 2.469 0.021 -0.715 0.835 -0.830 -0.459 RESID 21 (Y): -3.275 -0.209 -0.007 -0.813 -0.968 0.397 RESID 22 (T): -2.061 0.655 0.247 -0.914 0.780 -0.078 RESID 23 (D): 1.335 0.015 -0.425 -1.905 -3.680 0.701 RESID 24 (W): -0.466 0.467 0.658 -1.379 -0.718 0.803 RESID 25 (K): 0.723 1.524 0.461 -0.617 0.957 0.827 RESID 26 (S): 0.263 0.322 -1.434 -0.816 0.200 0.999 RESID 27 (S): -2.130 0.223 -1.832 -1.097 0.761 -0.436 RESID 28 (G): 0.968 ----- 0.064 0.085 ----- -0.436 RESID 29 (A): -1.176 0.041 0.376 0.522 -0.872 0.190 RESID 30 (L): 5.983 -0.244 -0.443 0.099 -0.702 0.141 RESID 31 (I): -3.308 0.204 -0.056 -1.676 2.006 -0.892 RESID 32 (P): ----- 0.216 -0.508 -0.119 0.417 ----- RESID 33 (A): -3.082 0.277 -0.382 -0.359 -0.359 -0.188 RESID 34 (I): -1.998 0.420 -1.453 -0.953 1.020 -0.328 RESID 35 (Y): -0.964 0.272 -0.251 -1.363 -0.353 0.361 RESID 36 (M): -1.371 0.345 -0.768 0.562 -0.079 -0.832 RESID 37 (L): 0.479 0.287 0.277 0.478 -0.063 -0.573 RESID 38 (V): 0.696 -0.059 2.020 2.488 -0.540 0.699 RESID 39 (F): -2.435 -0.061 2.491 0.326 -1.421 0.190 RESID 40 (L): 6.807 -0.259 3.853 1.467 1.054 0.518 RESID 41 (L): 2.950 -0.224 2.369 1.980 -1.188 1.662 RESID 42 (G): 3.159 ----- 1.919 0.859 ----- 0.994 RESID 43 (T): -1.341 -0.176 2.939 4.079 0.931 0.517 RESID 44 (T): -2.549 -0.151 1.172 0.319 -0.866 0.325 RESID 45 (G): 0.092 ----- 0.046 1.745 ----- 0.262 RESID 46 (N): -2.085 0.107 0.054 -0.331 -0.047 0.098 RESID 47 (G): -1.429 ----- -1.187 0.509 ----- 0.005 RESID 48 (L): -0.973 0.406 1.729 0.626 0.128 0.264 RESID 49 (V): 2.548 0.158 -0.108 0.431 0.626 0.643 RESID 50 (L): 0.611 0.297 -0.534 0.781 0.300 0.172 RESID 51 (W): -2.912 0.365 0.221 -0.644 -0.281 0.284 RESID 52 (T): -2.975 0.370 -0.698 0.223 0.024 -0.413 RESID 53 (V): 0.755 0.036 1.364 1.000 0.452 -0.197 RESID 54 (F): 2.310 0.214 2.279 0.454 0.411 1.084 RESID 55 (R): 2.005 -0.129 2.568 2.347 -0.309 0.605 RESID 56 (K): 1.766 -0.131 1.400 1.660 -1.311 0.218 RESID 57 (K): -0.820 -0.070 0.459 0.325 -0.691 0.292 RESID 58 (G): 0.560 ----- -1.052 -0.291 ----- 0.206 RESID 59 (H): -2.575 0.678 -2.026 -1.868 -0.699 -0.127 RESID 60 (H): 0.801 1.199 -1.131 -1.678 -0.974 -0.000 RESID 61 (H): 5.509 0.349 -1.044 1.280 -2.576 0.928 RESID 62 (H): -1.065 0.643 -2.385 -3.029 -0.484 1.725 RESID 63 (H): 1.093 0.561 -0.739 -0.154 1.838 -0.066 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 61 Average Difference: 0.189 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 66 Average Difference: -0.249 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.304 ppm Count: 62 Average Difference: -0.158 +/- 1.305 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 62 Average Difference: -0.001 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 54 Average Difference: 0.334 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 61 Average Difference: -0.146 +/- 0.569 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.494 -0.172 RESID 2 (E): HA 4.678 4.678 4.516 0.162 RESID 2 (E): C 175.160 175.160 175.678 -0.518 RESID 2 (E): CA 56.093 56.093 56.354 -0.261 RESID 2 (E): CB 29.175 29.175 29.589 -0.414 RESID 2 (E): H 8.641 8.641 8.370 0.271 RESID 3 (E): N 121.391 121.391 120.844 0.547 RESID 3 (E): HA 4.630 4.630 4.618 0.012 RESID 3 (E): C 176.097 176.097 175.262 0.835 RESID 3 (E): CA 56.087 56.087 56.511 -0.424 RESID 3 (E): CB 29.184 29.184 30.803 -1.619 RESID 3 (E): H 8.448 8.448 8.316 0.132 RESID 4 (G): N 109.002 109.002 107.900 1.102 RESID 4 (G): C 174.407 174.407 173.514 0.893 RESID 4 (G): CA 45.445 45.445 45.781 -0.336 RESID 4 (G): H 8.333 8.333 8.468 -0.135 RESID 5 (G): N 107.419 107.419 109.592 -2.173 RESID 5 (G): C 173.914 173.914 172.421 1.493 RESID 5 (G): CA 45.490 45.490 45.919 -0.429 RESID 5 (G): H 8.120 8.120 8.200 -0.080 RESID 6 (D): N 117.918 117.918 121.669 -3.751 RESID 6 (D): HA 4.906 4.906 4.456 0.450 RESID 6 (D): C 175.114 175.114 175.506 -0.392 RESID 6 (D): CA 53.119 53.119 53.687 -0.568 RESID 6 (D): CB 37.959 37.959 41.331 -3.372 RESID 6 (D): H 8.204 8.204 7.986 0.218 RESID 7 (F): N 119.801 119.801 117.602 2.199 RESID 7 (F): HA 4.710 4.710 4.138 0.572 RESID 7 (F): C 175.789 175.789 175.344 0.445 RESID 7 (F): CA 58.676 58.676 57.670 1.006 RESID 7 (F): CB 39.169 39.169 37.296 1.873 RESID 7 (F): H 8.072 8.072 7.751 0.321 RESID 8 (D): N 117.963 117.963 118.398 -0.435 RESID 8 (D): HA 4.777 4.777 4.644 0.133 RESID 8 (D): C 174.919 174.919 175.790 -0.871 RESID 8 (D): CA 53.580 53.580 52.767 0.813 RESID 8 (D): CB 37.723 37.723 39.113 -1.390 RESID 8 (D): H 8.184 8.184 8.369 -0.185 RESID 9 (N): N 117.736 117.736 118.885 -1.149 RESID 9 (N): HA 4.790 4.790 4.607 0.183 RESID 9 (N): C 174.974 174.974 175.700 -0.726 RESID 9 (N): CA 53.736 53.736 54.370 -0.634 RESID 9 (N): CB 38.570 38.570 39.219 -0.649 RESID 9 (N): H 8.080 8.080 7.787 0.293 RESID 10 (Y): N 119.580 119.580 118.700 0.880 RESID 10 (Y): HA 4.626 4.626 4.184 0.442 RESID 10 (Y): C 175.935 175.935 175.312 0.623 RESID 10 (Y): CA 58.779 58.779 59.278 -0.499 RESID 10 (Y): CB 38.514 38.514 38.682 -0.168 RESID 10 (Y): H 7.869 7.869 8.484 -0.615 RESID 11 (Y): N 120.254 120.254 122.395 -2.141 RESID 11 (Y): HA 4.619 4.619 4.039 0.580 RESID 11 (Y): C 176.666 176.666 174.058 2.608 RESID 11 (Y): CA 58.856 58.856 59.320 -0.464 RESID 11 (Y): CB 38.488 38.488 37.747 0.741 RESID 11 (Y): H 7.906 7.906 8.095 -0.189 RESID 12 (G): N 108.226 108.226 103.444 4.782 RESID 12 (G): C 174.314 174.314 172.744 1.570 RESID 12 (G): CA 45.780 45.780 45.168 0.612 RESID 12 (G): H 7.817 7.817 7.884 -0.067 RESID 13 (A): N 122.970 122.970 122.511 0.459 RESID 13 (A): HA 4.470 4.470 4.848 -0.378 RESID 13 (A): C 178.137 178.137 176.705 1.432 RESID 13 (A): CA 53.450 53.450 52.138 1.312 RESID 13 (A): CB 18.683 18.683 19.667 -0.984 RESID 13 (A): H 7.913 7.913 7.906 0.007 RESID 14 (D): N 116.374 116.374 118.491 -2.117 RESID 14 (D): HA 4.875 4.875 4.654 0.221 RESID 14 (D): C 175.450 175.450 177.553 -2.103 RESID 14 (D): CA 53.640 53.640 54.912 -1.272 RESID 14 (D): CB 37.862 37.862 40.429 -2.567 RESID 14 (D): H 8.348 8.348 8.198 0.150 RESID 15 (N): N 118.423 118.423 118.494 -0.071 RESID 15 (N): HA 4.870 4.870 4.598 0.272 RESID 15 (N): C 176.054 176.054 176.557 -0.503 RESID 15 (N): CA 54.428 54.428 55.546 -1.118 RESID 15 (N): CB 38.682 38.682 38.307 0.375 RESID 15 (N): H 8.272 8.272 8.566 -0.294 RESID 16 (Q): N 120.129 120.129 115.741 4.388 RESID 16 (Q): HA 4.416 4.416 4.340 0.076 RESID 16 (Q): C 177.337 177.337 177.046 0.291 RESID 16 (Q): CA 58.256 58.256 57.244 1.012 RESID 16 (Q): CB 28.784 28.784 28.991 -0.207 RESID 16 (Q): H 8.481 8.481 8.232 0.249 RESID 17 (S): N 115.051 115.051 118.753 -3.702 RESID 17 (S): HA 4.505 4.505 4.323 0.182 RESID 17 (S): C 175.596 175.596 176.218 -0.622 RESID 17 (S): CA 60.767 60.767 60.905 -0.138 RESID 17 (S): CB 63.325 63.325 63.601 -0.276 RESID 17 (S): H 8.380 8.380 8.188 0.192 RESID 18 (E): N 120.901 120.901 121.553 -0.652 RESID 18 (E): HA 4.459 4.459 4.068 0.391 RESID 18 (E): C 177.867 177.867 178.240 -0.373 RESID 18 (E): CA 58.223 58.223 58.876 -0.653 RESID 18 (E): CB 28.065 28.065 28.601 -0.536 RESID 18 (E): H 8.233 8.233 8.527 -0.294 RESID 19 (C): N 118.899 118.899 118.045 0.854 RESID 19 (C): HA 4.476 4.476 4.257 0.219 RESID 19 (C): C 175.896 175.896 176.157 -0.261 RESID 19 (C): CA 61.262 61.262 61.041 0.221 RESID 19 (C): CB 27.059 27.059 27.707 -0.648 RESID 19 (C): H 8.245 8.245 7.364 0.881 RESID 20 (E): N 120.324 120.324 119.837 0.487 RESID 20 (E): HA 4.327 4.327 4.241 0.086 RESID 20 (E): C 177.163 177.163 177.573 -0.410 RESID 20 (E): CA 58.372 58.372 58.229 0.143 RESID 20 (E): CB 28.044 28.044 29.391 -1.347 RESID 20 (E): H 8.299 8.299 8.584 -0.285 RESID 21 (Y): N 118.601 118.601 122.580 -3.979 RESID 21 (Y): HA 4.605 4.605 4.300 0.305 RESID 21 (Y): C 177.166 177.166 177.218 -0.052 RESID 21 (Y): CA 60.406 60.406 62.010 -1.604 RESID 21 (Y): CB 38.478 38.478 38.594 -0.116 RESID 21 (Y): H 8.165 8.165 7.720 0.445 RESID 22 (T): N 112.362 112.362 110.532 1.830 RESID 22 (T): HA 4.203 4.203 4.139 0.064 RESID 22 (T): C 176.226 176.226 175.774 0.452 RESID 22 (T): CA 64.825 64.825 64.809 0.016 RESID 22 (T): CB 69.471 69.471 68.524 0.947 RESID 22 (T): H 8.063 8.063 8.007 0.056 RESID 23 (D): N 121.414 121.414 121.796 -0.382 RESID 23 (D): HA 4.743 4.743 4.688 0.055 RESID 23 (D): C 176.664 176.664 177.391 -0.727 RESID 23 (D): CA 55.159 55.159 57.546 -2.387 RESID 23 (D): CB 37.475 37.475 41.666 -4.191 RESID 23 (D): H 8.355 8.355 7.592 0.763 RESID 24 (W): N 121.858 121.858 122.444 -0.586 RESID 24 (W): HA 4.640 4.640 4.050 0.590 RESID 24 (W): C 178.311 178.311 177.745 0.566 RESID 24 (W): CA 59.644 59.644 61.228 -1.584 RESID 24 (W): CB 28.743 28.743 29.401 -0.658 RESID 24 (W): H 8.363 8.363 8.766 -0.403 RESID 25 (K): N 120.099 120.099 117.755 2.344 RESID 25 (K): HA 4.076 4.076 2.508 1.568 RESID 25 (K): C 177.946 177.946 177.849 0.097 RESID 25 (K): CA 58.134 58.134 58.281 -0.147 RESID 25 (K): CB 32.270 32.270 31.662 0.608 RESID 25 (K): H 8.291 8.291 7.287 1.004 RESID 26 (S): N 113.558 113.558 114.243 -0.685 RESID 26 (S): HA 4.541 4.541 4.284 0.257 RESID 26 (S): C 175.212 175.212 176.356 -1.144 RESID 26 (S): CA 59.813 59.813 60.824 -1.011 RESID 26 (S): CB 63.672 63.672 63.563 0.109 RESID 26 (S): H 8.088 8.088 7.914 0.174 RESID 27 (S): N 116.456 116.456 117.669 -1.213 RESID 27 (S): HA 4.534 4.534 4.428 0.106 RESID 27 (S): C 175.216 175.216 176.221 -1.005 RESID 27 (S): CA 60.042 60.042 60.243 -0.201 RESID 27 (S): CB 63.782 63.782 62.870 0.913 RESID 27 (S): H 8.025 8.025 8.559 -0.534 RESID 28 (G): N 108.769 108.769 108.528 0.241 RESID 28 (G): C 174.198 174.198 173.973 0.225 RESID 28 (G): CA 45.875 45.875 44.626 1.249 RESID 28 (G): H 8.051 8.051 7.921 0.130 RESID 29 (A): N 121.719 121.719 122.537 -0.818 RESID 29 (A): HA 4.411 4.411 4.392 0.019 RESID 29 (A): C 177.554 177.554 177.498 0.056 RESID 29 (A): CA 53.085 53.085 52.904 0.181 RESID 29 (A): CB 18.774 18.774 19.050 -0.276 RESID 29 (A): H 7.749 7.749 7.510 0.239 RESID 30 (L): N 118.220 118.220 112.786 5.434 RESID 30 (L): HA 4.546 4.546 4.715 -0.169 RESID 30 (L): C 176.978 176.978 177.297 -0.319 RESID 30 (L): CA 55.667 55.667 55.615 0.052 RESID 30 (L): CB 42.756 42.756 43.048 -0.292 RESID 30 (L): H 7.660 7.660 7.281 0.379 RESID 31 (I): N 118.934 118.934 122.423 -3.489 RESID 31 (I): HA 4.385 4.385 4.155 0.230 RESID 31 (I): C 175.025 175.025 174.648 0.377 RESID 31 (I): CA 62.676 62.676 65.920 -3.244 RESID 31 (I): CB 37.571 37.571 36.047 1.524 RESID 31 (I): H 7.446 7.446 7.466 -0.020 RESID 32 (P): HA 4.479 4.479 4.224 0.255 RESID 32 (P): C 177.601 177.601 177.830 -0.229 RESID 32 (P): CA 65.320 65.320 65.661 -0.341 RESID 32 (P): CB 31.235 31.235 30.717 0.518 RESID 33 (A): N 118.822 118.822 121.526 -2.704 RESID 33 (A): HA 4.367 4.367 4.089 0.278 RESID 33 (A): C 179.269 179.269 179.594 -0.325 RESID 33 (A): CA 54.817 54.817 55.059 -0.242 RESID 33 (A): CB 17.892 17.892 18.320 -0.428 RESID 33 (A): H 7.293 7.293 7.516 -0.223 RESID 34 (I): N 116.953 116.953 119.411 -2.458 RESID 34 (I): HA 4.090 4.090 3.676 0.414 RESID 34 (I): C 177.061 177.061 178.080 -1.019 RESID 34 (I): CA 63.985 63.985 64.163 -0.178 RESID 34 (I): CB 38.119 38.119 37.497 0.622 RESID 34 (I): H 7.766 7.766 8.016 -0.250 RESID 35 (Y): N 118.432 118.432 118.598 -0.166 RESID 35 (Y): HA 4.368 4.368 3.978 0.390 RESID 35 (Y): C 178.052 178.052 178.383 -0.331 RESID 35 (Y): CA 61.122 61.122 62.254 -1.132 RESID 35 (Y): CB 37.936 37.936 38.313 -0.377 RESID 35 (Y): H 7.988 7.988 7.726 0.262 RESID 36 (M): N 117.042 117.042 117.347 -0.305 RESID 36 (M): HA 4.534 4.534 4.216 0.318 RESID 36 (M): C 177.734 177.734 178.679 -0.945 RESID 36 (M): CA 58.272 58.272 57.822 0.450 RESID 36 (M): CB 31.979 31.979 32.185 -0.206 RESID 36 (M): H 7.934 7.934 8.309 -0.375 RESID 37 (L): N 120.539 120.539 118.610 1.929 RESID 37 (L): HA 4.343 4.343 4.111 0.232 RESID 37 (L): C 178.746 178.746 177.888 0.858 RESID 37 (L): CA 58.712 58.712 57.926 0.786 RESID 37 (L): CB 42.038 42.038 41.986 0.052 RESID 37 (L): H 8.013 8.013 8.267 -0.254 RESID 38 (V): N 117.729 117.729 116.241 1.488 RESID 38 (V): HA 3.777 3.777 3.982 -0.204 RESID 38 (V): C 179.009 179.009 175.817 3.192 RESID 38 (V): CA 67.199 67.199 63.310 3.889 RESID 38 (V): CB 31.665 31.665 33.375 -1.710 RESID 38 (V): H 8.360 8.360 7.406 0.954 RESID 39 (F): N 120.549 120.549 120.264 0.285 RESID 39 (F): HA 4.425 4.425 4.468 -0.043 RESID 39 (F): C 179.129 179.129 175.460 3.669 RESID 39 (F): CA 61.522 61.522 59.063 2.459 RESID 39 (F): CB 39.103 39.103 41.274 -2.171 RESID 39 (F): H 8.225 8.225 8.103 0.122 RESID 40 (L): N 122.778 122.778 114.008 8.770 RESID 40 (L): HA 4.167 4.167 4.651 -0.484 RESID 40 (L): C 180.673 180.673 176.167 4.506 RESID 40 (L): CA 58.638 58.638 54.593 4.045 RESID 40 (L): CB 42.164 42.164 42.603 -0.439 RESID 40 (L): H 8.874 8.874 7.945 0.929 RESID 41 (L): N 122.144 122.144 119.356 2.788 RESID 41 (L): HA 4.236 4.236 4.455 -0.219 RESID 41 (L): C 180.709 180.709 178.095 2.614 RESID 41 (L): CA 58.470 58.470 56.240 2.230 RESID 41 (L): CB 41.778 41.778 43.259 -1.481 RESID 41 (L): H 9.193 9.193 7.639 1.554 RESID 42 (G): N 107.124 107.124 105.635 1.489 RESID 42 (G): C 176.537 176.537 174.208 2.329 RESID 42 (G): CA 46.733 46.733 45.679 1.054 RESID 42 (G): H 8.755 8.755 7.816 0.939 RESID 43 (T): N 113.411 113.411 112.850 0.561 RESID 43 (T): HA 4.299 4.299 4.473 -0.174 RESID 43 (T): C 176.797 176.797 173.826 2.971 RESID 43 (T): CA 64.990 64.990 61.144 3.846 RESID 43 (T): CB 69.731 69.731 68.993 0.738 RESID 43 (T): H 8.179 8.179 7.616 0.563 RESID 44 (T): N 114.667 114.667 116.085 -1.418 RESID 44 (T): HA 4.366 4.366 4.312 0.054 RESID 44 (T): C 176.375 176.375 174.717 1.658 RESID 44 (T): CA 64.833 64.833 63.984 0.849 RESID 44 (T): CB 69.988 69.988 70.778 -0.790 RESID 44 (T): H 8.026 8.026 7.769 0.257 RESID 45 (G): N 109.336 109.336 108.645 0.691 RESID 45 (G): C 174.924 174.924 174.872 0.052 RESID 45 (G): CA 46.727 46.727 45.347 1.380 RESID 45 (G): H 8.261 8.261 8.232 0.029 RESID 46 (N): N 117.547 117.547 118.974 -1.427 RESID 46 (N): HA 4.739 4.739 4.722 0.017 RESID 46 (N): C 176.815 176.815 177.471 -0.656 RESID 46 (N): CA 55.350 55.350 54.963 0.387 RESID 46 (N): CB 38.493 38.493 39.208 -0.715 RESID 46 (N): H 8.083 8.083 8.397 -0.314 RESID 47 (G): N 106.960 106.960 108.648 -1.688 RESID 47 (G): C 175.001 175.001 176.467 -1.466 RESID 47 (G): CA 46.987 46.987 46.979 0.008 RESID 47 (G): H 8.318 8.318 8.512 -0.194 RESID 48 (L): N 120.991 120.991 121.831 -0.840 RESID 48 (L): HA 4.489 4.489 4.108 0.381 RESID 48 (L): C 180.375 180.375 178.648 1.727 RESID 48 (L): CA 58.248 58.248 57.620 0.628 RESID 48 (L): CB 42.047 42.047 41.920 0.127 RESID 48 (L): H 7.999 7.999 7.565 0.434 RESID 49 (V): N 121.040 121.040 118.694 2.346 RESID 49 (V): HA 3.833 3.833 3.670 0.163 RESID 49 (V): C 178.016 178.016 178.104 -0.088 RESID 49 (V): CA 67.217 67.217 66.891 0.327 RESID 49 (V): CB 31.940 31.940 31.375 0.565 RESID 49 (V): H 7.989 7.989 7.380 0.609 RESID 50 (L): N 119.986 119.986 119.166 0.820 RESID 50 (L): HA 4.197 4.197 3.900 0.297 RESID 50 (L): C 178.823 178.823 179.244 -0.421 RESID 50 (L): CA 58.690 58.690 57.947 0.743 RESID 50 (L): CB 41.665 41.665 41.275 0.390 RESID 50 (L): H 7.926 7.926 7.829 0.097 RESID 51 (W): N 117.842 117.842 120.331 -2.489 RESID 51 (W): HA 4.687 4.687 4.290 0.397 RESID 51 (W): C 178.729 178.729 177.820 0.909 RESID 51 (W): CA 60.380 60.380 60.770 -0.390 RESID 51 (W): CB 29.541 29.541 29.753 -0.212 RESID 51 (W): H 8.525 8.525 7.949 0.576 RESID 52 (T): N 114.722 114.722 115.727 -1.005 RESID 52 (T): HA 4.007 4.007 3.663 0.344 RESID 52 (T): C 176.228 176.228 177.133 -0.905 RESID 52 (T): CA 67.517 67.517 67.075 0.442 RESID 52 (T): CB 69.051 69.051 68.968 0.083 RESID 52 (T): H 8.248 8.248 8.536 -0.288 RESID 53 (V): N 123.008 123.008 122.282 0.726 RESID 53 (V): HA 3.748 3.748 3.771 -0.023 RESID 53 (V): C 178.474 178.474 177.336 1.138 RESID 53 (V): CA 67.455 67.455 66.475 0.980 RESID 53 (V): CB 31.840 31.840 31.407 0.433 RESID 53 (V): H 8.634 8.634 8.749 -0.115 RESID 54 (F): N 119.554 119.554 117.570 1.984 RESID 54 (F): HA 4.410 4.410 4.126 0.284 RESID 54 (F): C 179.173 179.173 177.135 2.038 RESID 54 (F): CA 61.087 61.087 60.947 0.140 RESID 54 (F): CB 38.790 38.790 38.060 0.730 RESID 54 (F): H 8.860 8.860 8.092 0.768 RESID 55 (R): N 118.355 118.355 116.252 2.103 RESID 55 (R): HA 4.120 4.120 4.130 -0.010 RESID 55 (R): C 178.719 178.719 177.412 1.307 RESID 55 (R): CA 58.976 58.976 57.300 1.676 RESID 55 (R): CB 30.078 30.078 30.699 -0.621 RESID 55 (R): H 8.296 8.296 7.448 0.848 RESID 56 (K): N 119.698 119.698 118.344 1.354 RESID 56 (K): HA 4.293 4.293 4.431 -0.138 RESID 56 (K): C 178.742 178.742 177.723 1.019 RESID 56 (K): CA 59.051 59.051 58.577 0.474 RESID 56 (K): CB 32.771 32.771 32.815 -0.044 RESID 56 (K): H 8.377 8.377 8.189 0.188 RESID 57 (K): N 119.104 119.104 119.118 -0.014 RESID 57 (K): HA 4.345 4.345 4.518 -0.173 RESID 57 (K): C 178.311 178.311 177.860 0.451 RESID 57 (K): CA 58.132 58.132 56.969 1.163 RESID 57 (K): CB 32.690 32.690 33.472 -0.782 RESID 57 (K): H 8.610 8.610 8.542 0.068 RESID 58 (G): N 106.684 106.684 107.873 -1.189 RESID 58 (G): C 174.451 174.451 175.579 -1.128 RESID 58 (G): CA 45.913 45.913 46.184 -0.271 RESID 58 (G): H 8.154 8.154 7.933 0.221 RESID 59 (H): N 116.995 116.995 119.783 -2.788 RESID 59 (H): HA 4.775 4.775 4.389 0.386 RESID 59 (H): C 174.529 174.529 176.056 -1.527 RESID 59 (H): CA 56.140 56.140 58.208 -2.068 RESID 59 (H): CB 28.627 28.627 29.428 -0.801 RESID 59 (H): H 8.106 8.106 7.872 0.234 RESID 60 (H): N 117.887 117.887 116.203 1.684 RESID 60 (H): HA 4.846 4.846 4.693 0.153 RESID 60 (H): C 174.247 174.247 175.088 -0.841 RESID 60 (H): CA 55.907 55.907 56.471 -0.563 RESID 60 (H): CB 29.050 29.050 28.802 0.248 RESID 60 (H): H 8.425 8.425 7.838 0.587 RESID 61 (H): N 118.329 118.329 119.235 -0.906 RESID 61 (H): HA 4.873 4.873 4.692 0.181 RESID 61 (H): C 174.139 174.139 175.399 -1.260 RESID 61 (H): CA 55.794 55.794 56.040 -0.246 RESID 61 (H): CB 29.270 29.270 29.637 -0.367 RESID 61 (H): H 8.573 8.573 7.917 0.656 RESID 62 (H): N 118.968 118.968 119.005 -0.037 RESID 62 (H): HA 4.875 4.875 3.997 0.878 RESID 62 (H): C 173.827 173.827 174.962 -1.135 RESID 62 (H): CA 55.768 55.768 58.617 -2.849 RESID 62 (H): CB 29.268 29.268 28.817 0.451 RESID 62 (H): H 8.662 8.662 8.622 0.040 RESID 63 (H): N 118.949 118.949 120.900 -1.951 RESID 63 (H): HA 4.850 4.850 4.621 0.229 RESID 63 (H): C 173.433 173.433 175.866 -2.433 RESID 63 (H): CA 55.789 55.789 54.723 1.066 RESID 63 (H): CB 29.462 29.462 27.549 1.913 RESID 63 (H): H 8.518 8.518 8.425 0.093 N HA C CA CB H RESID 3 (E): 0.547 0.012 0.835 -0.424 -1.619 0.132 RESID 4 (G): 1.102 ----- 0.893 -0.336 ----- -0.135 RESID 5 (G): -2.173 ----- 1.493 -0.429 ----- -0.080 RESID 6 (D): -3.751 0.450 -0.392 -0.568 -3.372 0.218 RESID 7 (F): 2.199 0.572 0.445 1.006 1.873 0.321 RESID 8 (D): -0.435 0.133 -0.871 0.813 -1.390 -0.185 RESID 9 (N): -1.149 0.183 -0.726 -0.634 -0.649 0.293 RESID 10 (Y): 0.880 0.442 0.623 -0.499 -0.168 -0.615 RESID 11 (Y): -2.141 0.580 2.608 -0.464 0.741 -0.189 RESID 12 (G): 4.782 ----- 1.570 0.612 ----- -0.067 RESID 13 (A): 0.459 -0.378 1.432 1.312 -0.984 0.007 RESID 14 (D): -2.117 0.221 -2.103 -1.272 -2.567 0.150 RESID 15 (N): -0.071 0.272 -0.503 -1.118 0.375 -0.294 RESID 16 (Q): 4.388 0.076 0.291 1.012 -0.207 0.249 RESID 17 (S): -3.702 0.182 -0.622 -0.138 -0.276 0.192 RESID 18 (E): -0.652 0.391 -0.373 -0.653 -0.536 -0.294 RESID 19 (C): 0.854 0.219 -0.261 0.221 -0.648 0.881 RESID 20 (E): 0.487 0.086 -0.410 0.143 -1.347 -0.285 RESID 21 (Y): -3.979 0.305 -0.052 -1.604 -0.116 0.445 RESID 22 (T): 1.830 0.064 0.452 0.016 0.947 0.056 RESID 23 (D): -0.382 0.055 -0.727 -2.387 -4.191 0.763 RESID 24 (W): -0.586 0.590 0.566 -1.584 -0.658 -0.403 RESID 25 (K): 2.344 1.568 0.097 -0.147 0.608 1.004 RESID 26 (S): -0.685 0.257 -1.144 -1.011 0.109 0.174 RESID 27 (S): -1.213 0.106 -1.005 -0.201 0.913 -0.534 RESID 28 (G): 0.241 ----- 0.225 1.249 ----- 0.130 RESID 29 (A): -0.818 0.019 0.056 0.181 -0.276 0.239 RESID 30 (L): 5.434 -0.169 -0.319 0.052 -0.292 0.379 RESID 31 (I): -3.489 0.230 0.377 -3.244 1.524 -0.020 RESID 32 (P): ----- 0.255 -0.229 -0.341 0.518 ----- RESID 33 (A): -2.704 0.278 -0.325 -0.242 -0.428 -0.223 RESID 34 (I): -2.458 0.414 -1.019 -0.178 0.622 -0.250 RESID 35 (Y): -0.166 0.390 -0.331 -1.132 -0.377 0.262 RESID 36 (M): -0.305 0.318 -0.945 0.450 -0.206 -0.375 RESID 37 (L): 1.929 0.232 0.858 0.786 0.052 -0.254 RESID 38 (V): 1.488 -0.204 3.192 3.889 -1.710 0.954 RESID 39 (F): 0.285 -0.043 3.669 2.459 -2.171 0.122 RESID 40 (L): 8.770 -0.484 4.506 4.045 -0.439 0.929 RESID 41 (L): 2.788 -0.219 2.614 2.230 -1.481 1.554 RESID 42 (G): 1.489 ----- 2.329 1.054 ----- 0.939 RESID 43 (T): 0.561 -0.174 2.971 3.846 0.738 0.563 RESID 44 (T): -1.418 0.054 1.658 0.849 -0.790 0.257 RESID 45 (G): 0.691 ----- 0.052 1.380 ----- 0.029 RESID 46 (N): -1.427 0.017 -0.656 0.387 -0.715 -0.314 RESID 47 (G): -1.688 ----- -1.466 0.008 ----- -0.194 RESID 48 (L): -0.840 0.381 1.727 0.628 0.127 0.434 RESID 49 (V): 2.346 0.163 -0.088 0.327 0.565 0.609 RESID 50 (L): 0.820 0.297 -0.421 0.743 0.390 0.097 RESID 51 (W): -2.489 0.397 0.909 -0.390 -0.212 0.576 RESID 52 (T): -1.005 0.344 -0.905 0.442 0.083 -0.288 RESID 53 (V): 0.726 -0.023 1.138 0.980 0.433 -0.115 RESID 54 (F): 1.984 0.284 2.038 0.140 0.730 0.768 RESID 55 (R): 2.103 -0.010 1.307 1.676 -0.621 0.848 RESID 56 (K): 1.354 -0.138 1.019 0.474 -0.044 0.188 RESID 57 (K): -0.014 -0.173 0.451 1.163 -0.782 0.068 RESID 58 (G): -1.189 ----- -1.128 -0.271 ----- 0.221 RESID 59 (H): -2.788 0.386 -1.527 -2.068 -0.801 0.234 RESID 60 (H): 1.684 0.153 -0.841 -0.563 0.248 0.587 RESID 61 (H): -0.906 0.181 -1.260 -0.246 -0.367 0.656 RESID 62 (H): -0.037 0.878 -1.135 -2.849 0.451 0.040 RESID 63 (H): -1.951 0.229 -2.433 1.066 1.913 0.093 DATA CS_STAT_INFO N RMS: 2.287 ppm Count: 61 Average Difference: -0.093 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 66 Average Difference: -0.190 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.426 ppm Count: 62 Average Difference: -0.285 +/- 1.409 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 62 Average Difference: -0.167 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 54 Average Difference: 0.313 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 61 Average Difference: -0.194 +/- 0.436 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.495 -0.173 RESID 2 (E): HA 4.678 4.678 4.567 0.111 RESID 2 (E): C 175.160 175.160 175.760 -0.600 RESID 2 (E): CA 56.093 56.093 56.832 -0.739 RESID 2 (E): CB 29.175 29.175 30.794 -1.619 RESID 2 (E): H 8.641 8.641 8.426 0.215 RESID 3 (E): N 121.391 121.391 122.347 -0.956 RESID 3 (E): HA 4.630 4.630 4.214 0.416 RESID 3 (E): C 176.097 176.097 176.154 -0.057 RESID 3 (E): CA 56.087 56.087 57.305 -1.218 RESID 3 (E): CB 29.184 29.184 30.067 -0.883 RESID 3 (E): H 8.448 8.448 8.552 -0.104 RESID 4 (G): N 109.002 109.002 111.828 -2.826 RESID 4 (G): C 174.407 174.407 173.451 0.956 RESID 4 (G): CA 45.445 45.445 44.942 0.503 RESID 4 (G): H 8.333 8.333 8.339 -0.006 RESID 5 (G): N 107.419 107.419 111.885 -4.466 RESID 5 (G): C 173.914 173.914 172.441 1.473 RESID 5 (G): CA 45.490 45.490 44.609 0.881 RESID 5 (G): H 8.120 8.120 7.989 0.131 RESID 6 (D): N 117.918 117.918 119.097 -1.179 RESID 6 (D): HA 4.906 4.906 4.380 0.526 RESID 6 (D): C 175.114 175.114 174.520 0.594 RESID 6 (D): CA 53.119 53.119 53.801 -0.682 RESID 6 (D): CB 37.959 37.959 41.039 -3.080 RESID 6 (D): H 8.204 8.204 6.187 2.017 RESID 7 (F): N 119.801 119.801 118.809 0.992 RESID 7 (F): HA 4.710 4.710 4.824 -0.114 RESID 7 (F): C 175.789 175.789 175.570 0.219 RESID 7 (F): CA 58.676 58.676 56.599 2.077 RESID 7 (F): CB 39.169 39.169 39.775 -0.606 RESID 7 (F): H 8.072 8.072 7.037 1.035 RESID 8 (D): N 117.963 117.963 118.837 -0.874 RESID 8 (D): HA 4.777 4.777 4.101 0.676 RESID 8 (D): C 174.919 174.919 175.571 -0.652 RESID 8 (D): CA 53.580 53.580 54.603 -1.023 RESID 8 (D): CB 37.723 37.723 40.516 -2.793 RESID 8 (D): H 8.184 8.184 8.721 -0.537 RESID 9 (N): N 117.736 117.736 117.230 0.506 RESID 9 (N): HA 4.790 4.790 4.354 0.436 RESID 9 (N): C 174.974 174.974 174.780 0.194 RESID 9 (N): CA 53.736 53.736 55.224 -1.488 RESID 9 (N): CB 38.570 38.570 38.584 -0.014 RESID 9 (N): H 8.080 8.080 8.020 0.060 RESID 10 (Y): N 119.580 119.580 118.970 0.610 RESID 10 (Y): HA 4.626 4.626 4.152 0.474 RESID 10 (Y): C 175.935 175.935 175.428 0.507 RESID 10 (Y): CA 58.779 58.779 59.817 -1.038 RESID 10 (Y): CB 38.514 38.514 37.786 0.728 RESID 10 (Y): H 7.869 7.869 7.858 0.011 RESID 11 (Y): N 120.254 120.254 125.442 -5.188 RESID 11 (Y): HA 4.619 4.619 3.870 0.749 RESID 11 (Y): C 176.666 176.666 174.206 2.460 RESID 11 (Y): CA 58.856 58.856 58.059 0.797 RESID 11 (Y): CB 38.488 38.488 36.355 2.133 RESID 11 (Y): H 7.906 7.906 8.857 -0.951 RESID 12 (G): N 108.226 108.226 105.650 2.576 RESID 12 (G): C 174.314 174.314 172.983 1.331 RESID 12 (G): CA 45.780 45.780 45.662 0.118 RESID 12 (G): H 7.817 7.817 8.071 -0.254 RESID 13 (A): N 122.970 122.970 122.077 0.893 RESID 13 (A): HA 4.470 4.470 4.502 -0.032 RESID 13 (A): C 178.137 178.137 177.278 0.859 RESID 13 (A): CA 53.450 53.450 52.808 0.642 RESID 13 (A): CB 18.683 18.683 20.236 -1.553 RESID 13 (A): H 7.913 7.913 7.673 0.240 RESID 14 (D): N 116.374 116.374 119.654 -3.280 RESID 14 (D): HA 4.875 4.875 4.605 0.270 RESID 14 (D): C 175.450 175.450 177.563 -2.113 RESID 14 (D): CA 53.640 53.640 56.509 -2.869 RESID 14 (D): CB 37.862 37.862 41.100 -3.238 RESID 14 (D): H 8.348 8.348 8.452 -0.104 RESID 15 (N): N 118.423 118.423 118.034 0.389 RESID 15 (N): HA 4.870 4.870 4.236 0.634 RESID 15 (N): C 176.054 176.054 176.606 -0.552 RESID 15 (N): CA 54.428 54.428 55.769 -1.341 RESID 15 (N): CB 38.682 38.682 38.303 0.379 RESID 15 (N): H 8.272 8.272 8.605 -0.333 RESID 16 (Q): N 120.129 120.129 114.769 5.360 RESID 16 (Q): HA 4.416 4.416 4.204 0.212 RESID 16 (Q): C 177.337 177.337 177.725 -0.388 RESID 16 (Q): CA 58.256 58.256 57.850 0.406 RESID 16 (Q): CB 28.784 28.784 28.315 0.469 RESID 16 (Q): H 8.481 8.481 8.254 0.227 RESID 17 (S): N 115.051 115.051 116.728 -1.677 RESID 17 (S): HA 4.505 4.505 4.226 0.279 RESID 17 (S): C 175.596 175.596 176.498 -0.902 RESID 17 (S): CA 60.767 60.767 61.131 -0.364 RESID 17 (S): CB 63.325 63.325 62.925 0.400 RESID 17 (S): H 8.380 8.380 8.126 0.254 RESID 18 (E): N 120.901 120.901 120.713 0.188 RESID 18 (E): HA 4.459 4.459 4.068 0.391 RESID 18 (E): C 177.867 177.867 178.521 -0.654 RESID 18 (E): CA 58.223 58.223 59.026 -0.803 RESID 18 (E): CB 28.065 28.065 29.334 -1.269 RESID 18 (E): H 8.233 8.233 8.237 -0.004 RESID 19 (C): N 118.899 118.899 115.271 3.628 RESID 19 (C): HA 4.476 4.476 4.487 -0.011 RESID 19 (C): C 175.896 175.896 176.194 -0.298 RESID 19 (C): CA 61.262 61.262 60.526 0.736 RESID 19 (C): CB 27.059 27.059 28.474 -1.415 RESID 19 (C): H 8.245 8.245 7.352 0.893 RESID 20 (E): N 120.324 120.324 120.630 -0.306 RESID 20 (E): HA 4.327 4.327 4.318 0.009 RESID 20 (E): C 177.163 177.163 178.728 -1.565 RESID 20 (E): CA 58.372 58.372 58.592 -0.220 RESID 20 (E): CB 28.044 28.044 29.896 -1.852 RESID 20 (E): H 8.299 8.299 8.502 -0.203 RESID 21 (Y): N 118.601 118.601 121.285 -2.684 RESID 21 (Y): HA 4.605 4.605 4.357 0.248 RESID 21 (Y): C 177.166 177.166 177.431 -0.265 RESID 21 (Y): CA 60.406 60.406 62.436 -2.030 RESID 21 (Y): CB 38.478 38.478 38.640 -0.162 RESID 21 (Y): H 8.165 8.165 8.990 -0.825 RESID 22 (T): N 112.362 112.362 110.455 1.907 RESID 22 (T): HA 4.203 4.203 4.250 -0.047 RESID 22 (T): C 176.226 176.226 175.597 0.629 RESID 22 (T): CA 64.825 64.825 64.328 0.497 RESID 22 (T): CB 69.471 69.471 68.245 1.226 RESID 22 (T): H 8.063 8.063 8.353 -0.290 RESID 23 (D): N 121.414 121.414 121.807 -0.393 RESID 23 (D): HA 4.743 4.743 4.721 0.022 RESID 23 (D): C 176.664 176.664 177.409 -0.745 RESID 23 (D): CA 55.159 55.159 56.904 -1.745 RESID 23 (D): CB 37.475 37.475 41.416 -3.941 RESID 23 (D): H 8.355 8.355 8.061 0.294 RESID 24 (W): N 121.858 121.858 122.579 -0.721 RESID 24 (W): HA 4.640 4.640 4.079 0.561 RESID 24 (W): C 178.311 178.311 177.500 0.811 RESID 24 (W): CA 59.644 59.644 60.919 -1.275 RESID 24 (W): CB 28.743 28.743 29.381 -0.638 RESID 24 (W): H 8.363 8.363 8.750 -0.387 RESID 25 (K): N 120.099 120.099 116.565 3.534 RESID 25 (K): HA 4.076 4.076 2.456 1.620 RESID 25 (K): C 177.946 177.946 177.955 -0.009 RESID 25 (K): CA 58.134 58.134 58.188 -0.054 RESID 25 (K): CB 32.270 32.270 31.524 0.746 RESID 25 (K): H 8.291 8.291 7.289 1.002 RESID 26 (S): N 113.558 113.558 111.561 1.997 RESID 26 (S): HA 4.541 4.541 4.350 0.191 RESID 26 (S): C 175.212 175.212 176.135 -0.923 RESID 26 (S): CA 59.813 59.813 59.665 0.148 RESID 26 (S): CB 63.672 63.672 63.917 -0.245 RESID 26 (S): H 8.088 8.088 8.013 0.075 RESID 27 (S): N 116.456 116.456 117.766 -1.310 RESID 27 (S): HA 4.534 4.534 4.480 0.054 RESID 27 (S): C 175.216 175.216 175.756 -0.540 RESID 27 (S): CA 60.042 60.042 59.190 0.853 RESID 27 (S): CB 63.782 63.782 62.691 1.091 RESID 27 (S): H 8.025 8.025 8.485 -0.460 RESID 28 (G): N 108.769 108.769 108.791 -0.022 RESID 28 (G): C 174.198 174.198 173.969 0.229 RESID 28 (G): CA 45.875 45.875 44.965 0.910 RESID 28 (G): H 8.051 8.051 7.683 0.368 RESID 29 (A): N 121.719 121.719 123.906 -2.187 RESID 29 (A): HA 4.411 4.411 4.458 -0.047 RESID 29 (A): C 177.554 177.554 176.393 1.161 RESID 29 (A): CA 53.085 53.085 52.300 0.785 RESID 29 (A): CB 18.774 18.774 17.401 1.373 RESID 29 (A): H 7.749 7.749 7.609 0.140 RESID 30 (L): N 118.220 118.220 112.142 6.078 RESID 30 (L): HA 4.546 4.546 4.500 0.046 RESID 30 (L): C 176.978 176.978 177.115 -0.137 RESID 30 (L): CA 55.667 55.667 56.002 -0.335 RESID 30 (L): CB 42.756 42.756 42.245 0.511 RESID 30 (L): H 7.660 7.660 7.330 0.330 RESID 31 (I): N 118.934 118.934 122.352 -3.418 RESID 31 (I): HA 4.385 4.385 4.138 0.247 RESID 31 (I): C 175.025 175.025 174.757 0.268 RESID 31 (I): CA 62.676 62.676 66.596 -3.920 RESID 31 (I): CB 37.571 37.571 36.135 1.436 RESID 31 (I): H 7.446 7.446 7.573 -0.127 RESID 32 (P): HA 4.479 4.479 4.297 0.182 RESID 32 (P): C 177.601 177.601 177.880 -0.279 RESID 32 (P): CA 65.320 65.320 65.778 -0.457 RESID 32 (P): CB 31.235 31.235 30.727 0.508 RESID 33 (A): N 118.822 118.822 121.656 -2.834 RESID 33 (A): HA 4.367 4.367 4.077 0.290 RESID 33 (A): C 179.269 179.269 179.657 -0.388 RESID 33 (A): CA 54.817 54.817 55.133 -0.315 RESID 33 (A): CB 17.892 17.892 18.270 -0.378 RESID 33 (A): H 7.293 7.293 7.423 -0.130 RESID 34 (I): N 116.953 116.953 119.462 -2.509 RESID 34 (I): HA 4.090 4.090 3.622 0.468 RESID 34 (I): C 177.061 177.061 177.782 -0.721 RESID 34 (I): CA 63.985 63.985 65.264 -1.279 RESID 34 (I): CB 38.119 38.119 37.978 0.141 RESID 34 (I): H 7.766 7.766 7.855 -0.089 RESID 35 (Y): N 118.432 118.432 119.964 -1.532 RESID 35 (Y): HA 4.368 4.368 3.965 0.403 RESID 35 (Y): C 178.052 178.052 178.235 -0.183 RESID 35 (Y): CA 61.122 61.122 62.450 -1.328 RESID 35 (Y): CB 37.936 37.936 38.452 -0.516 RESID 35 (Y): H 7.988 7.988 7.915 0.073 RESID 36 (M): N 117.042 117.042 117.620 -0.578 RESID 36 (M): HA 4.534 4.534 4.229 0.305 RESID 36 (M): C 177.734 177.734 178.630 -0.896 RESID 36 (M): CA 58.272 58.272 57.785 0.487 RESID 36 (M): CB 31.979 31.979 32.127 -0.148 RESID 36 (M): H 7.934 7.934 8.381 -0.447 RESID 37 (L): N 120.539 120.539 120.499 0.040 RESID 37 (L): HA 4.343 4.343 4.063 0.280 RESID 37 (L): C 178.746 178.746 178.557 0.189 RESID 37 (L): CA 58.712 58.712 57.949 0.763 RESID 37 (L): CB 42.038 42.038 41.946 0.092 RESID 37 (L): H 8.013 8.013 8.156 -0.143 RESID 38 (V): N 117.729 117.729 115.957 1.772 RESID 38 (V): HA 3.777 3.777 3.902 -0.125 RESID 38 (V): C 179.009 179.009 177.533 1.476 RESID 38 (V): CA 67.199 67.199 65.470 1.729 RESID 38 (V): CB 31.665 31.665 32.209 -0.544 RESID 38 (V): H 8.360 8.360 8.438 -0.078 RESID 39 (F): N 120.549 120.549 122.974 -2.425 RESID 39 (F): HA 4.425 4.425 4.302 0.123 RESID 39 (F): C 179.129 179.129 177.150 1.979 RESID 39 (F): CA 61.522 61.522 61.823 -0.301 RESID 39 (F): CB 39.103 39.103 39.750 -0.647 RESID 39 (F): H 8.225 8.225 8.048 0.177 RESID 40 (L): N 122.778 122.778 115.997 6.781 RESID 40 (L): HA 4.167 4.167 4.420 -0.253 RESID 40 (L): C 180.673 180.673 176.793 3.880 RESID 40 (L): CA 58.638 58.638 57.172 1.466 RESID 40 (L): CB 42.164 42.164 40.987 1.177 RESID 40 (L): H 8.874 8.874 8.466 0.408 RESID 41 (L): N 122.144 122.144 119.443 2.701 RESID 41 (L): HA 4.236 4.236 4.424 -0.188 RESID 41 (L): C 180.709 180.709 178.583 2.126 RESID 41 (L): CA 58.470 58.470 56.663 1.807 RESID 41 (L): CB 41.778 41.778 42.774 -0.996 RESID 41 (L): H 9.193 9.193 7.492 1.701 RESID 42 (G): N 107.124 107.124 104.219 2.905 RESID 42 (G): C 176.537 176.537 174.756 1.781 RESID 42 (G): CA 46.733 46.733 46.069 0.664 RESID 42 (G): H 8.755 8.755 7.884 0.871 RESID 43 (T): N 113.411 113.411 115.686 -2.275 RESID 43 (T): HA 4.299 4.299 4.527 -0.228 RESID 43 (T): C 176.797 176.797 173.733 3.064 RESID 43 (T): CA 64.990 64.990 61.008 3.982 RESID 43 (T): CB 69.731 69.731 68.551 1.180 RESID 43 (T): H 8.179 8.179 7.771 0.408 RESID 44 (T): N 114.667 114.667 117.799 -3.132 RESID 44 (T): HA 4.366 4.366 4.504 -0.138 RESID 44 (T): C 176.375 176.375 175.265 1.110 RESID 44 (T): CA 64.833 64.833 64.492 0.341 RESID 44 (T): CB 69.988 69.988 70.344 -0.355 RESID 44 (T): H 8.026 8.026 7.778 0.248 RESID 45 (G): N 109.336 109.336 109.549 -0.213 RESID 45 (G): C 174.924 174.924 175.310 -0.386 RESID 45 (G): CA 46.727 46.727 45.071 1.656 RESID 45 (G): H 8.261 8.261 8.012 0.249 RESID 46 (N): N 117.547 117.547 120.381 -2.834 RESID 46 (N): HA 4.739 4.739 4.506 0.233 RESID 46 (N): C 176.815 176.815 176.946 -0.131 RESID 46 (N): CA 55.350 55.350 56.356 -1.006 RESID 46 (N): CB 38.493 38.493 38.262 0.231 RESID 46 (N): H 8.083 8.083 8.062 0.021 RESID 47 (G): N 106.960 106.960 107.566 -0.606 RESID 47 (G): C 175.001 175.001 176.209 -1.208 RESID 47 (G): CA 46.987 46.987 46.476 0.511 RESID 47 (G): H 8.318 8.318 8.298 0.020 RESID 48 (L): N 120.991 120.991 122.308 -1.317 RESID 48 (L): HA 4.489 4.489 4.118 0.371 RESID 48 (L): C 180.375 180.375 178.658 1.717 RESID 48 (L): CA 58.248 58.248 57.486 0.762 RESID 48 (L): CB 42.047 42.047 41.986 0.061 RESID 48 (L): H 7.999 7.999 7.610 0.389 RESID 49 (V): N 121.040 121.040 119.183 1.857 RESID 49 (V): HA 3.833 3.833 3.663 0.170 RESID 49 (V): C 178.016 178.016 178.085 -0.069 RESID 49 (V): CA 67.217 67.217 67.094 0.123 RESID 49 (V): CB 31.940 31.940 31.325 0.615 RESID 49 (V): H 7.989 7.989 7.732 0.257 RESID 50 (L): N 119.986 119.986 119.296 0.690 RESID 50 (L): HA 4.197 4.197 4.006 0.191 RESID 50 (L): C 178.823 178.823 179.500 -0.677 RESID 50 (L): CA 58.690 58.690 58.095 0.595 RESID 50 (L): CB 41.665 41.665 41.562 0.103 RESID 50 (L): H 7.926 7.926 7.872 0.054 RESID 51 (W): N 117.842 117.842 120.368 -2.526 RESID 51 (W): HA 4.687 4.687 4.454 0.233 RESID 51 (W): C 178.729 178.729 178.048 0.681 RESID 51 (W): CA 60.380 60.380 60.895 -0.515 RESID 51 (W): CB 29.541 29.541 29.862 -0.321 RESID 51 (W): H 8.525 8.525 8.098 0.427 RESID 52 (T): N 114.722 114.722 116.151 -1.429 RESID 52 (T): HA 4.007 4.007 3.608 0.399 RESID 52 (T): C 176.228 176.228 177.102 -0.874 RESID 52 (T): CA 67.517 67.517 67.166 0.351 RESID 52 (T): CB 69.051 69.051 68.881 0.170 RESID 52 (T): H 8.248 8.248 8.597 -0.349 RESID 53 (V): N 123.008 123.008 122.227 0.781 RESID 53 (V): HA 3.748 3.748 3.692 0.056 RESID 53 (V): C 178.474 178.474 176.984 1.490 RESID 53 (V): CA 67.455 67.455 66.410 1.045 RESID 53 (V): CB 31.840 31.840 31.293 0.548 RESID 53 (V): H 8.634 8.634 8.670 -0.036 RESID 54 (F): N 119.554 119.554 118.062 1.492 RESID 54 (F): HA 4.410 4.410 4.082 0.328 RESID 54 (F): C 179.173 179.173 176.898 2.275 RESID 54 (F): CA 61.087 61.087 61.643 -0.556 RESID 54 (F): CB 38.790 38.790 38.766 0.024 RESID 54 (F): H 8.860 8.860 7.798 1.062 RESID 55 (R): N 118.355 118.355 116.837 1.518 RESID 55 (R): HA 4.120 4.120 4.229 -0.109 RESID 55 (R): C 178.719 178.719 176.618 2.101 RESID 55 (R): CA 58.976 58.976 57.333 1.643 RESID 55 (R): CB 30.078 30.078 30.655 -0.577 RESID 55 (R): H 8.296 8.296 7.471 0.825 RESID 56 (K): N 119.698 119.698 118.528 1.170 RESID 56 (K): HA 4.293 4.293 4.291 0.002 RESID 56 (K): C 178.742 178.742 177.619 1.123 RESID 56 (K): CA 59.051 59.051 57.972 1.079 RESID 56 (K): CB 32.771 32.771 33.815 -1.044 RESID 56 (K): H 8.377 8.377 7.989 0.388 RESID 57 (K): N 119.104 119.104 119.715 -0.611 RESID 57 (K): HA 4.345 4.345 4.368 -0.023 RESID 57 (K): C 178.311 178.311 178.576 -0.265 RESID 57 (K): CA 58.132 58.132 57.703 0.429 RESID 57 (K): CB 32.690 32.690 33.418 -0.728 RESID 57 (K): H 8.610 8.610 8.486 0.124 RESID 58 (G): N 106.684 106.684 107.978 -1.294 RESID 58 (G): C 174.451 174.451 174.735 -0.284 RESID 58 (G): CA 45.913 45.913 46.583 -0.670 RESID 58 (G): H 8.154 8.154 7.631 0.523 RESID 59 (H): N 116.995 116.995 118.826 -1.831 RESID 59 (H): HA 4.775 4.775 4.257 0.518 RESID 59 (H): C 174.529 174.529 175.218 -0.689 RESID 59 (H): CA 56.140 56.140 57.245 -1.105 RESID 59 (H): CB 28.627 28.627 29.550 -0.923 RESID 59 (H): H 8.106 8.106 8.127 -0.021 RESID 60 (H): N 117.887 117.887 118.236 -0.349 RESID 60 (H): HA 4.846 4.846 4.283 0.563 RESID 60 (H): C 174.247 174.247 173.662 0.585 RESID 60 (H): CA 55.907 55.907 53.874 2.033 RESID 60 (H): CB 29.050 29.050 30.078 -1.028 RESID 60 (H): H 8.425 8.425 7.255 1.170 RESID 61 (H): N 118.329 118.329 124.468 -6.139 RESID 61 (H): HA 4.873 4.873 4.189 0.684 RESID 61 (H): C 174.139 174.139 174.850 -0.711 RESID 61 (H): CA 55.794 55.794 56.655 -0.861 RESID 61 (H): CB 29.270 29.270 30.631 -1.361 RESID 61 (H): H 8.573 8.573 8.326 0.247 RESID 62 (H): N 118.968 118.968 116.294 2.674 RESID 62 (H): HA 4.875 4.875 4.039 0.836 RESID 62 (H): C 173.827 173.827 175.059 -1.232 RESID 62 (H): CA 55.768 55.768 57.748 -1.980 RESID 62 (H): CB 29.268 29.268 30.202 -0.934 RESID 62 (H): H 8.662 8.662 7.870 0.792 RESID 63 (H): N 118.949 118.949 115.744 3.205 RESID 63 (H): HA 4.850 4.850 5.067 -0.217 RESID 63 (H): C 173.433 173.433 174.917 -1.484 RESID 63 (H): CA 55.789 55.789 55.257 0.532 RESID 63 (H): CB 29.462 29.462 29.003 0.459 RESID 63 (H): H 8.518 8.518 8.238 0.280 N HA C CA CB H RESID 3 (E): -0.956 0.416 -0.057 -1.218 -0.883 -0.104 RESID 4 (G): -2.826 ----- 0.956 0.503 ----- -0.006 RESID 5 (G): -4.466 ----- 1.473 0.881 ----- 0.131 RESID 6 (D): -1.179 0.526 0.594 -0.682 -3.080 2.017 RESID 7 (F): 0.992 -0.114 0.219 2.077 -0.606 1.035 RESID 8 (D): -0.874 0.676 -0.652 -1.023 -2.793 -0.537 RESID 9 (N): 0.506 0.436 0.194 -1.488 -0.014 0.060 RESID 10 (Y): 0.610 0.474 0.507 -1.038 0.728 0.011 RESID 11 (Y): -5.188 0.749 2.460 0.797 2.133 -0.951 RESID 12 (G): 2.576 ----- 1.331 0.118 ----- -0.254 RESID 13 (A): 0.893 -0.032 0.859 0.642 -1.553 0.240 RESID 14 (D): -3.280 0.270 -2.113 -2.869 -3.238 -0.104 RESID 15 (N): 0.389 0.634 -0.552 -1.341 0.379 -0.333 RESID 16 (Q): 5.360 0.212 -0.388 0.406 0.469 0.227 RESID 17 (S): -1.677 0.279 -0.902 -0.364 0.400 0.254 RESID 18 (E): 0.188 0.391 -0.654 -0.803 -1.269 -0.004 RESID 19 (C): 3.628 -0.011 -0.298 0.736 -1.415 0.893 RESID 20 (E): -0.306 0.009 -1.565 -0.220 -1.852 -0.203 RESID 21 (Y): -2.684 0.248 -0.265 -2.030 -0.162 -0.825 RESID 22 (T): 1.907 -0.047 0.629 0.497 1.226 -0.290 RESID 23 (D): -0.393 0.022 -0.745 -1.745 -3.941 0.294 RESID 24 (W): -0.721 0.561 0.811 -1.275 -0.638 -0.387 RESID 25 (K): 3.534 1.620 -0.009 -0.054 0.746 1.002 RESID 26 (S): 1.997 0.191 -0.923 0.148 -0.245 0.075 RESID 27 (S): -1.310 0.054 -0.540 0.853 1.091 -0.460 RESID 28 (G): -0.022 ----- 0.229 0.910 ----- 0.368 RESID 29 (A): -2.187 -0.047 1.161 0.785 1.373 0.140 RESID 30 (L): 6.078 0.046 -0.137 -0.335 0.511 0.330 RESID 31 (I): -3.418 0.247 0.268 -3.920 1.436 -0.127 RESID 32 (P): ----- 0.182 -0.279 -0.457 0.508 ----- RESID 33 (A): -2.834 0.290 -0.388 -0.315 -0.378 -0.130 RESID 34 (I): -2.509 0.468 -0.721 -1.279 0.141 -0.089 RESID 35 (Y): -1.532 0.403 -0.183 -1.328 -0.516 0.073 RESID 36 (M): -0.578 0.305 -0.896 0.487 -0.148 -0.447 RESID 37 (L): 0.040 0.280 0.189 0.763 0.092 -0.143 RESID 38 (V): 1.772 -0.125 1.476 1.729 -0.544 -0.078 RESID 39 (F): -2.425 0.123 1.979 -0.301 -0.647 0.177 RESID 40 (L): 6.781 -0.253 3.880 1.466 1.177 0.408 RESID 41 (L): 2.701 -0.188 2.126 1.807 -0.996 1.701 RESID 42 (G): 2.905 ----- 1.781 0.664 ----- 0.871 RESID 43 (T): -2.275 -0.228 3.064 3.982 1.180 0.408 RESID 44 (T): -3.132 -0.138 1.110 0.341 -0.355 0.248 RESID 45 (G): -0.213 ----- -0.386 1.656 ----- 0.249 RESID 46 (N): -2.834 0.233 -0.131 -1.006 0.231 0.021 RESID 47 (G): -0.606 ----- -1.208 0.511 ----- 0.020 RESID 48 (L): -1.317 0.371 1.717 0.762 0.061 0.389 RESID 49 (V): 1.857 0.170 -0.069 0.123 0.615 0.257 RESID 50 (L): 0.690 0.191 -0.677 0.595 0.103 0.054 RESID 51 (W): -2.526 0.233 0.681 -0.515 -0.321 0.427 RESID 52 (T): -1.429 0.399 -0.874 0.351 0.170 -0.349 RESID 53 (V): 0.781 0.056 1.490 1.045 0.548 -0.036 RESID 54 (F): 1.492 0.328 2.275 -0.556 0.024 1.062 RESID 55 (R): 1.518 -0.109 2.101 1.643 -0.577 0.825 RESID 56 (K): 1.170 0.002 1.123 1.079 -1.044 0.388 RESID 57 (K): -0.611 -0.023 -0.265 0.429 -0.728 0.124 RESID 58 (G): -1.294 ----- -0.284 -0.670 ----- 0.523 RESID 59 (H): -1.831 0.518 -0.689 -1.105 -0.923 -0.021 RESID 60 (H): -0.349 0.563 0.585 2.033 -1.028 1.170 RESID 61 (H): -6.139 0.684 -0.711 -0.861 -1.361 0.247 RESID 62 (H): 2.674 0.836 -1.232 -1.980 -0.934 0.792 RESID 63 (H): 3.205 -0.217 -1.484 0.532 0.459 0.280 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 61 Average Difference: 0.161 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 66 Average Difference: -0.237 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 62 Average Difference: -0.264 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 62 Average Difference: 0.003 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 54 Average Difference: 0.333 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 61 Average Difference: -0.199 +/- 0.532 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.867 -0.545 RESID 2 (E): HA 4.678 4.678 4.474 0.204 RESID 2 (E): C 175.160 175.160 176.702 -1.542 RESID 2 (E): CA 56.093 56.093 55.737 0.356 RESID 2 (E): CB 29.175 29.175 28.007 1.168 RESID 2 (E): H 8.641 8.641 8.367 0.274 RESID 3 (E): N 121.391 121.391 123.952 -2.561 RESID 3 (E): HA 4.630 4.630 4.168 0.462 RESID 3 (E): C 176.097 176.097 177.317 -1.220 RESID 3 (E): CA 56.087 56.087 56.443 -0.356 RESID 3 (E): CB 29.184 29.184 29.968 -0.784 RESID 3 (E): H 8.448 8.448 8.077 0.371 RESID 4 (G): N 109.002 109.002 108.232 0.770 RESID 4 (G): C 174.407 174.407 175.186 -0.779 RESID 4 (G): CA 45.445 45.445 44.007 1.438 RESID 4 (G): H 8.333 8.333 8.160 0.173 RESID 5 (G): N 107.419 107.419 110.850 -3.431 RESID 5 (G): C 173.914 173.914 173.518 0.396 RESID 5 (G): CA 45.490 45.490 46.152 -0.662 RESID 5 (G): H 8.120 8.120 8.585 -0.465 RESID 6 (D): N 117.918 117.918 118.092 -0.174 RESID 6 (D): HA 4.906 4.906 3.837 1.069 RESID 6 (D): C 175.114 175.114 174.551 0.563 RESID 6 (D): CA 53.119 53.119 52.630 0.489 RESID 6 (D): CB 37.959 37.959 39.298 -1.339 RESID 6 (D): H 8.204 8.204 7.977 0.227 RESID 7 (F): N 119.801 119.801 117.851 1.950 RESID 7 (F): HA 4.710 4.710 4.197 0.513 RESID 7 (F): C 175.789 175.789 175.361 0.428 RESID 7 (F): CA 58.676 58.676 57.577 1.099 RESID 7 (F): CB 39.169 39.169 38.011 1.158 RESID 7 (F): H 8.072 8.072 8.103 -0.031 RESID 8 (D): N 117.963 117.963 121.433 -3.470 RESID 8 (D): HA 4.777 4.777 4.704 0.073 RESID 8 (D): C 174.919 174.919 176.149 -1.230 RESID 8 (D): CA 53.580 53.580 53.703 -0.123 RESID 8 (D): CB 37.723 37.723 40.262 -2.539 RESID 8 (D): H 8.184 8.184 8.734 -0.550 RESID 9 (N): N 117.736 117.736 118.929 -1.193 RESID 9 (N): HA 4.790 4.790 4.468 0.322 RESID 9 (N): C 174.974 174.974 175.279 -0.305 RESID 9 (N): CA 53.736 53.736 53.725 0.011 RESID 9 (N): CB 38.570 38.570 38.842 -0.272 RESID 9 (N): H 8.080 8.080 7.836 0.244 RESID 10 (Y): N 119.580 119.580 120.165 -0.585 RESID 10 (Y): HA 4.626 4.626 4.172 0.454 RESID 10 (Y): C 175.935 175.935 173.881 2.054 RESID 10 (Y): CA 58.779 58.779 59.177 -0.398 RESID 10 (Y): CB 38.514 38.514 36.674 1.840 RESID 10 (Y): H 7.869 7.869 8.382 -0.513 RESID 11 (Y): N 120.254 120.254 124.709 -4.455 RESID 11 (Y): HA 4.619 4.619 4.022 0.597 RESID 11 (Y): C 176.666 176.666 174.471 2.195 RESID 11 (Y): CA 58.856 58.856 58.378 0.478 RESID 11 (Y): CB 38.488 38.488 36.830 1.658 RESID 11 (Y): H 7.906 7.906 8.944 -1.038 RESID 12 (G): N 108.226 108.226 105.394 2.832 RESID 12 (G): C 174.314 174.314 172.486 1.828 RESID 12 (G): CA 45.780 45.780 45.608 0.172 RESID 12 (G): H 7.817 7.817 8.397 -0.580 RESID 13 (A): N 122.970 122.970 121.551 1.419 RESID 13 (A): HA 4.470 4.470 4.822 -0.352 RESID 13 (A): C 178.137 178.137 176.504 1.633 RESID 13 (A): CA 53.450 53.450 52.114 1.336 RESID 13 (A): CB 18.683 18.683 19.653 -0.970 RESID 13 (A): H 7.913 7.913 7.852 0.061 RESID 14 (D): N 116.374 116.374 119.003 -2.629 RESID 14 (D): HA 4.875 4.875 4.568 0.307 RESID 14 (D): C 175.450 175.450 177.512 -2.062 RESID 14 (D): CA 53.640 53.640 55.536 -1.896 RESID 14 (D): CB 37.862 37.862 41.236 -3.374 RESID 14 (D): H 8.348 8.348 8.420 -0.072 RESID 15 (N): N 118.423 118.423 118.572 -0.149 RESID 15 (N): HA 4.870 4.870 4.495 0.375 RESID 15 (N): C 176.054 176.054 176.655 -0.601 RESID 15 (N): CA 54.428 54.428 55.810 -1.382 RESID 15 (N): CB 38.682 38.682 38.307 0.375 RESID 15 (N): H 8.272 8.272 8.606 -0.334 RESID 16 (Q): N 120.129 120.129 111.968 8.161 RESID 16 (Q): HA 4.416 4.416 4.396 0.020 RESID 16 (Q): C 177.337 177.337 176.095 1.242 RESID 16 (Q): CA 58.256 58.256 57.019 1.237 RESID 16 (Q): CB 28.784 28.784 28.732 0.052 RESID 16 (Q): H 8.481 8.481 8.330 0.151 RESID 17 (S): N 115.051 115.051 116.279 -1.228 RESID 17 (S): HA 4.505 4.505 4.450 0.055 RESID 17 (S): C 175.596 175.596 176.005 -0.409 RESID 17 (S): CA 60.767 60.767 60.281 0.486 RESID 17 (S): CB 63.325 63.325 64.939 -1.614 RESID 17 (S): H 8.380 8.380 8.109 0.271 RESID 18 (E): N 120.901 120.901 123.243 -2.342 RESID 18 (E): HA 4.459 4.459 4.078 0.381 RESID 18 (E): C 177.867 177.867 178.688 -0.821 RESID 18 (E): CA 58.223 58.223 59.544 -1.321 RESID 18 (E): CB 28.065 28.065 29.484 -1.419 RESID 18 (E): H 8.233 8.233 8.712 -0.479 RESID 19 (C): N 118.899 118.899 115.326 3.573 RESID 19 (C): HA 4.476 4.476 4.158 0.318 RESID 19 (C): C 175.896 175.896 176.860 -0.964 RESID 19 (C): CA 61.262 61.262 62.879 -1.617 RESID 19 (C): CB 27.059 27.059 26.658 0.401 RESID 19 (C): H 8.245 8.245 8.560 -0.315 RESID 20 (E): N 120.324 120.324 118.790 1.534 RESID 20 (E): HA 4.327 4.327 4.315 0.012 RESID 20 (E): C 177.163 177.163 178.519 -1.356 RESID 20 (E): CA 58.372 58.372 58.083 0.289 RESID 20 (E): CB 28.044 28.044 29.518 -1.474 RESID 20 (E): H 8.299 8.299 7.415 0.884 RESID 21 (Y): N 118.601 118.601 122.073 -3.472 RESID 21 (Y): HA 4.605 4.605 4.327 0.278 RESID 21 (Y): C 177.166 177.166 177.766 -0.600 RESID 21 (Y): CA 60.406 60.406 62.006 -1.600 RESID 21 (Y): CB 38.478 38.478 38.441 0.037 RESID 21 (Y): H 8.165 8.165 8.734 -0.569 RESID 22 (T): N 112.362 112.362 110.671 1.691 RESID 22 (T): HA 4.203 4.203 4.187 0.016 RESID 22 (T): C 176.226 176.226 175.674 0.552 RESID 22 (T): CA 64.825 64.825 65.475 -0.650 RESID 22 (T): CB 69.471 69.471 68.724 0.747 RESID 22 (T): H 8.063 8.063 7.933 0.130 RESID 23 (D): N 121.414 121.414 122.477 -1.063 RESID 23 (D): HA 4.743 4.743 4.717 0.026 RESID 23 (D): C 176.664 176.664 177.505 -0.841 RESID 23 (D): CA 55.159 55.159 57.129 -1.970 RESID 23 (D): CB 37.475 37.475 41.566 -4.091 RESID 23 (D): H 8.355 8.355 8.155 0.200 RESID 24 (W): N 121.858 121.858 121.394 0.464 RESID 24 (W): HA 4.640 4.640 4.193 0.447 RESID 24 (W): C 178.311 178.311 176.644 1.667 RESID 24 (W): CA 59.644 59.644 61.061 -1.417 RESID 24 (W): CB 28.743 28.743 29.382 -0.639 RESID 24 (W): H 8.363 8.363 8.568 -0.205 RESID 25 (K): N 120.099 120.099 116.646 3.453 RESID 25 (K): HA 4.076 4.076 2.897 1.179 RESID 25 (K): C 177.946 177.946 177.363 0.583 RESID 25 (K): CA 58.134 58.134 57.546 0.588 RESID 25 (K): CB 32.270 32.270 32.201 0.069 RESID 25 (K): H 8.291 8.291 7.396 0.895 RESID 26 (S): N 113.558 113.558 112.427 1.131 RESID 26 (S): HA 4.541 4.541 4.360 0.181 RESID 26 (S): C 175.212 175.212 174.744 0.468 RESID 26 (S): CA 59.813 59.813 59.851 -0.038 RESID 26 (S): CB 63.672 63.672 64.079 -0.407 RESID 26 (S): H 8.088 8.088 7.910 0.178 RESID 27 (S): N 116.456 116.456 115.761 0.695 RESID 27 (S): HA 4.534 4.534 4.629 -0.095 RESID 27 (S): C 175.216 175.216 175.639 -0.423 RESID 27 (S): CA 60.042 60.042 59.623 0.419 RESID 27 (S): CB 63.782 63.782 64.203 -0.421 RESID 27 (S): H 8.025 8.025 8.253 -0.228 RESID 28 (G): N 108.769 108.769 109.754 -0.985 RESID 28 (G): C 174.198 174.198 174.266 -0.068 RESID 28 (G): CA 45.875 45.875 46.686 -0.811 RESID 28 (G): H 8.051 8.051 7.690 0.361 RESID 29 (A): N 121.719 121.719 120.864 0.855 RESID 29 (A): HA 4.411 4.411 4.218 0.193 RESID 29 (A): C 177.554 177.554 177.319 0.235 RESID 29 (A): CA 53.085 53.085 52.754 0.331 RESID 29 (A): CB 18.774 18.774 18.736 0.038 RESID 29 (A): H 7.749 7.749 7.734 0.015 RESID 30 (L): N 118.220 118.220 111.734 6.486 RESID 30 (L): HA 4.546 4.546 4.754 -0.208 RESID 30 (L): C 176.978 176.978 177.164 -0.186 RESID 30 (L): CA 55.667 55.667 55.459 0.207 RESID 30 (L): CB 42.756 42.756 43.311 -0.555 RESID 30 (L): H 7.660 7.660 7.759 -0.099 RESID 31 (I): N 118.934 118.934 122.422 -3.488 RESID 31 (I): HA 4.385 4.385 4.168 0.217 RESID 31 (I): C 175.025 175.025 174.946 0.079 RESID 31 (I): CA 62.676 62.676 64.247 -1.571 RESID 31 (I): CB 37.571 37.571 35.603 1.968 RESID 31 (I): H 7.446 7.446 8.377 -0.931 RESID 32 (P): HA 4.479 4.479 4.286 0.193 RESID 32 (P): C 177.601 177.601 177.967 -0.366 RESID 32 (P): CA 65.320 65.320 65.254 0.066 RESID 32 (P): CB 31.235 31.235 30.714 0.521 RESID 33 (A): N 118.822 118.822 122.098 -3.276 RESID 33 (A): HA 4.367 4.367 4.059 0.308 RESID 33 (A): C 179.269 179.269 179.507 -0.238 RESID 33 (A): CA 54.817 54.817 55.412 -0.595 RESID 33 (A): CB 17.892 17.892 18.050 -0.158 RESID 33 (A): H 7.293 7.293 7.460 -0.167 RESID 34 (I): N 116.953 116.953 119.577 -2.624 RESID 34 (I): HA 4.090 4.090 3.749 0.341 RESID 34 (I): C 177.061 177.061 178.146 -1.085 RESID 34 (I): CA 63.985 63.985 63.767 0.218 RESID 34 (I): CB 38.119 38.119 37.593 0.526 RESID 34 (I): H 7.766 7.766 7.880 -0.114 RESID 35 (Y): N 118.432 118.432 119.297 -0.865 RESID 35 (Y): HA 4.368 4.368 4.063 0.305 RESID 35 (Y): C 178.052 178.052 177.947 0.105 RESID 35 (Y): CA 61.122 61.122 62.417 -1.295 RESID 35 (Y): CB 37.936 37.936 38.455 -0.519 RESID 35 (Y): H 7.988 7.988 7.608 0.380 RESID 36 (M): N 117.042 117.042 118.466 -1.424 RESID 36 (M): HA 4.534 4.534 4.187 0.347 RESID 36 (M): C 177.734 177.734 178.436 -0.702 RESID 36 (M): CA 58.272 58.272 57.773 0.499 RESID 36 (M): CB 31.979 31.979 32.035 -0.056 RESID 36 (M): H 7.934 7.934 8.550 -0.616 RESID 37 (L): N 120.539 120.539 119.917 0.622 RESID 37 (L): HA 4.343 4.343 4.075 0.268 RESID 37 (L): C 178.746 178.746 177.844 0.902 RESID 37 (L): CA 58.712 58.712 58.267 0.445 RESID 37 (L): CB 42.038 42.038 42.143 -0.105 RESID 37 (L): H 8.013 8.013 8.448 -0.435 RESID 38 (V): N 117.729 117.729 116.119 1.610 RESID 38 (V): HA 3.777 3.777 4.003 -0.226 RESID 38 (V): C 179.009 179.009 176.146 2.863 RESID 38 (V): CA 67.199 67.199 64.162 3.037 RESID 38 (V): CB 31.665 31.665 32.299 -0.634 RESID 38 (V): H 8.360 8.360 7.299 1.061 RESID 39 (F): N 120.549 120.549 121.778 -1.229 RESID 39 (F): HA 4.425 4.425 4.465 -0.040 RESID 39 (F): C 179.129 179.129 177.144 1.985 RESID 39 (F): CA 61.522 61.522 61.381 0.141 RESID 39 (F): CB 39.103 39.103 40.866 -1.763 RESID 39 (F): H 8.225 8.225 8.107 0.118 RESID 40 (L): N 122.778 122.778 113.077 9.701 RESID 40 (L): HA 4.167 4.167 4.463 -0.296 RESID 40 (L): C 180.673 180.673 177.012 3.661 RESID 40 (L): CA 58.638 58.638 56.581 2.057 RESID 40 (L): CB 42.164 42.164 41.771 0.393 RESID 40 (L): H 8.874 8.874 8.221 0.653 RESID 41 (L): N 122.144 122.144 117.188 4.956 RESID 41 (L): HA 4.236 4.236 4.577 -0.341 RESID 41 (L): C 180.709 180.709 177.423 3.286 RESID 41 (L): CA 58.470 58.470 54.853 3.617 RESID 41 (L): CB 41.778 41.778 43.081 -1.303 RESID 41 (L): H 9.193 9.193 7.587 1.606 RESID 42 (G): N 107.124 107.124 106.489 0.635 RESID 42 (G): C 176.537 176.537 174.319 2.218 RESID 42 (G): CA 46.733 46.733 45.611 1.122 RESID 42 (G): H 8.755 8.755 7.386 1.369 RESID 43 (T): N 113.411 113.411 114.066 -0.655 RESID 43 (T): HA 4.299 4.299 4.374 -0.075 RESID 43 (T): C 176.797 176.797 173.995 2.802 RESID 43 (T): CA 64.990 64.990 61.746 3.244 RESID 43 (T): CB 69.731 69.731 69.434 0.297 RESID 43 (T): H 8.179 8.179 7.670 0.509 RESID 44 (T): N 114.667 114.667 116.071 -1.404 RESID 44 (T): HA 4.366 4.366 4.430 -0.064 RESID 44 (T): C 176.375 176.375 175.317 1.058 RESID 44 (T): CA 64.833 64.833 64.053 0.780 RESID 44 (T): CB 69.988 69.988 69.806 0.182 RESID 44 (T): H 8.026 8.026 7.935 0.091 RESID 45 (G): N 109.336 109.336 109.704 -0.368 RESID 45 (G): C 174.924 174.924 174.684 0.240 RESID 45 (G): CA 46.727 46.727 44.733 1.994 RESID 45 (G): H 8.261 8.261 8.666 -0.405 RESID 46 (N): N 117.547 117.547 118.507 -0.960 RESID 46 (N): HA 4.739 4.739 4.613 0.126 RESID 46 (N): C 176.815 176.815 177.017 -0.202 RESID 46 (N): CA 55.350 55.350 54.258 1.092 RESID 46 (N): CB 38.493 38.493 38.132 0.361 RESID 46 (N): H 8.083 8.083 7.800 0.283 RESID 47 (G): N 106.960 106.960 109.038 -2.078 RESID 47 (G): C 175.001 175.001 176.064 -1.063 RESID 47 (G): CA 46.987 46.987 46.727 0.260 RESID 47 (G): H 8.318 8.318 8.355 -0.037 RESID 48 (L): N 120.991 120.991 121.723 -0.732 RESID 48 (L): HA 4.489 4.489 4.066 0.423 RESID 48 (L): C 180.375 180.375 178.806 1.569 RESID 48 (L): CA 58.248 58.248 57.832 0.416 RESID 48 (L): CB 42.047 42.047 41.865 0.182 RESID 48 (L): H 7.999 7.999 7.763 0.236 RESID 49 (V): N 121.040 121.040 118.249 2.791 RESID 49 (V): HA 3.833 3.833 3.712 0.121 RESID 49 (V): C 178.016 178.016 178.142 -0.126 RESID 49 (V): CA 67.217 67.217 66.836 0.381 RESID 49 (V): CB 31.940 31.940 31.453 0.487 RESID 49 (V): H 7.989 7.989 7.445 0.544 RESID 50 (L): N 119.986 119.986 118.814 1.172 RESID 50 (L): HA 4.197 4.197 4.028 0.169 RESID 50 (L): C 178.823 178.823 179.715 -0.892 RESID 50 (L): CA 58.690 58.690 57.807 0.883 RESID 50 (L): CB 41.665 41.665 41.249 0.416 RESID 50 (L): H 7.926 7.926 8.015 -0.089 RESID 51 (W): N 117.842 117.842 121.582 -3.740 RESID 51 (W): HA 4.687 4.687 4.559 0.128 RESID 51 (W): C 178.729 178.729 177.498 1.231 RESID 51 (W): CA 60.380 60.380 60.890 -0.510 RESID 51 (W): CB 29.541 29.541 29.985 -0.444 RESID 51 (W): H 8.525 8.525 8.570 -0.045 RESID 52 (T): N 114.722 114.722 116.131 -1.409 RESID 52 (T): HA 4.007 4.007 3.850 0.157 RESID 52 (T): C 176.228 176.228 176.690 -0.462 RESID 52 (T): CA 67.517 67.517 66.866 0.651 RESID 52 (T): CB 69.051 69.051 68.840 0.212 RESID 52 (T): H 8.248 8.248 8.548 -0.300 RESID 53 (V): N 123.008 123.008 120.985 2.023 RESID 53 (V): HA 3.748 3.748 3.647 0.101 RESID 53 (V): C 178.474 178.474 177.253 1.221 RESID 53 (V): CA 67.455 67.455 67.157 0.298 RESID 53 (V): CB 31.840 31.840 31.350 0.490 RESID 53 (V): H 8.634 8.634 8.730 -0.096 RESID 54 (F): N 119.554 119.554 118.166 1.388 RESID 54 (F): HA 4.410 4.410 4.062 0.348 RESID 54 (F): C 179.173 179.173 176.986 2.187 RESID 54 (F): CA 61.087 61.087 61.729 -0.642 RESID 54 (F): CB 38.790 38.790 38.588 0.202 RESID 54 (F): H 8.860 8.860 7.713 1.147 RESID 55 (R): N 118.355 118.355 116.328 2.027 RESID 55 (R): HA 4.120 4.120 4.230 -0.110 RESID 55 (R): C 178.719 178.719 177.359 1.360 RESID 55 (R): CA 58.976 58.976 57.571 1.405 RESID 55 (R): CB 30.078 30.078 30.541 -0.463 RESID 55 (R): H 8.296 8.296 7.507 0.789 RESID 56 (K): N 119.698 119.698 118.832 0.866 RESID 56 (K): HA 4.293 4.293 4.302 -0.009 RESID 56 (K): C 178.742 178.742 177.751 0.991 RESID 56 (K): CA 59.051 59.051 58.433 0.618 RESID 56 (K): CB 32.771 32.771 33.018 -0.247 RESID 56 (K): H 8.377 8.377 8.051 0.326 RESID 57 (K): N 119.104 119.104 119.222 -0.118 RESID 57 (K): HA 4.345 4.345 4.429 -0.084 RESID 57 (K): C 178.311 178.311 177.215 1.096 RESID 57 (K): CA 58.132 58.132 56.816 1.316 RESID 57 (K): CB 32.690 32.690 33.651 -0.961 RESID 57 (K): H 8.610 8.610 8.384 0.226 RESID 58 (G): N 106.684 106.684 106.343 0.341 RESID 58 (G): C 174.451 174.451 174.941 -0.490 RESID 58 (G): CA 45.913 45.913 46.077 -0.164 RESID 58 (G): H 8.154 8.154 7.723 0.431 RESID 59 (H): N 116.995 116.995 118.607 -1.612 RESID 59 (H): HA 4.775 4.775 4.312 0.463 RESID 59 (H): C 174.529 174.529 174.967 -0.438 RESID 59 (H): CA 56.140 56.140 57.417 -1.277 RESID 59 (H): CB 28.627 28.627 29.745 -1.119 RESID 59 (H): H 8.106 8.106 7.799 0.307 RESID 60 (H): N 117.887 117.887 118.239 -0.352 RESID 60 (H): HA 4.846 4.846 4.401 0.445 RESID 60 (H): C 174.247 174.247 173.508 0.739 RESID 60 (H): CA 55.907 55.907 54.885 1.022 RESID 60 (H): CB 29.050 29.050 29.528 -0.478 RESID 60 (H): H 8.425 8.425 7.331 1.094 RESID 61 (H): N 118.329 118.329 122.501 -4.172 RESID 61 (H): HA 4.873 4.873 4.297 0.576 RESID 61 (H): C 174.139 174.139 174.890 -0.751 RESID 61 (H): CA 55.794 55.794 56.309 -0.515 RESID 61 (H): CB 29.270 29.270 30.893 -1.623 RESID 61 (H): H 8.573 8.573 8.176 0.397 RESID 62 (H): N 118.968 118.968 117.581 1.387 RESID 62 (H): HA 4.875 4.875 4.119 0.756 RESID 62 (H): C 173.827 173.827 175.169 -1.342 RESID 62 (H): CA 55.768 55.768 58.459 -2.691 RESID 62 (H): CB 29.268 29.268 30.006 -0.738 RESID 62 (H): H 8.662 8.662 8.308 0.354 RESID 63 (H): N 118.949 118.949 115.747 3.202 RESID 63 (H): HA 4.850 4.850 4.522 0.328 RESID 63 (H): C 173.433 173.433 174.530 -1.097 RESID 63 (H): CA 55.789 55.789 55.064 0.725 RESID 63 (H): CB 29.462 29.462 29.342 0.120 RESID 63 (H): H 8.518 8.518 8.270 0.248 N HA C CA CB H RESID 3 (E): -2.561 0.462 -1.220 -0.356 -0.784 0.371 RESID 4 (G): 0.770 ----- -0.779 1.438 ----- 0.173 RESID 5 (G): -3.431 ----- 0.396 -0.662 ----- -0.465 RESID 6 (D): -0.174 1.069 0.563 0.489 -1.339 0.227 RESID 7 (F): 1.950 0.513 0.428 1.099 1.158 -0.031 RESID 8 (D): -3.470 0.073 -1.230 -0.123 -2.539 -0.550 RESID 9 (N): -1.193 0.322 -0.305 0.011 -0.272 0.244 RESID 10 (Y): -0.585 0.454 2.054 -0.398 1.840 -0.513 RESID 11 (Y): -4.455 0.597 2.195 0.478 1.658 -1.038 RESID 12 (G): 2.832 ----- 1.828 0.172 ----- -0.580 RESID 13 (A): 1.419 -0.352 1.633 1.336 -0.970 0.061 RESID 14 (D): -2.629 0.307 -2.062 -1.896 -3.374 -0.072 RESID 15 (N): -0.149 0.375 -0.601 -1.382 0.375 -0.334 RESID 16 (Q): 8.161 0.020 1.242 1.237 0.052 0.151 RESID 17 (S): -1.228 0.055 -0.409 0.486 -1.614 0.271 RESID 18 (E): -2.342 0.381 -0.821 -1.321 -1.419 -0.479 RESID 19 (C): 3.573 0.318 -0.964 -1.617 0.401 -0.315 RESID 20 (E): 1.534 0.012 -1.356 0.289 -1.474 0.884 RESID 21 (Y): -3.472 0.278 -0.600 -1.600 0.037 -0.569 RESID 22 (T): 1.691 0.016 0.552 -0.650 0.747 0.130 RESID 23 (D): -1.063 0.026 -0.841 -1.970 -4.091 0.200 RESID 24 (W): 0.464 0.447 1.667 -1.417 -0.639 -0.205 RESID 25 (K): 3.453 1.179 0.583 0.588 0.069 0.895 RESID 26 (S): 1.131 0.181 0.468 -0.038 -0.407 0.178 RESID 27 (S): 0.695 -0.095 -0.423 0.419 -0.421 -0.228 RESID 28 (G): -0.985 ----- -0.068 -0.811 ----- 0.361 RESID 29 (A): 0.855 0.193 0.235 0.331 0.038 0.015 RESID 30 (L): 6.486 -0.208 -0.186 0.207 -0.555 -0.099 RESID 31 (I): -3.488 0.217 0.079 -1.571 1.968 -0.931 RESID 32 (P): ----- 0.193 -0.366 0.066 0.521 ----- RESID 33 (A): -3.276 0.308 -0.238 -0.595 -0.158 -0.167 RESID 34 (I): -2.624 0.341 -1.085 0.218 0.526 -0.114 RESID 35 (Y): -0.865 0.305 0.105 -1.295 -0.519 0.380 RESID 36 (M): -1.424 0.347 -0.702 0.499 -0.056 -0.616 RESID 37 (L): 0.622 0.268 0.902 0.445 -0.105 -0.435 RESID 38 (V): 1.610 -0.226 2.863 3.037 -0.634 1.061 RESID 39 (F): -1.229 -0.040 1.985 0.141 -1.763 0.118 RESID 40 (L): 9.701 -0.296 3.661 2.057 0.393 0.653 RESID 41 (L): 4.956 -0.341 3.286 3.617 -1.303 1.606 RESID 42 (G): 0.635 ----- 2.218 1.122 ----- 1.369 RESID 43 (T): -0.655 -0.075 2.802 3.244 0.297 0.509 RESID 44 (T): -1.404 -0.064 1.058 0.780 0.182 0.091 RESID 45 (G): -0.368 ----- 0.240 1.994 ----- -0.405 RESID 46 (N): -0.960 0.126 -0.202 1.092 0.361 0.283 RESID 47 (G): -2.078 ----- -1.063 0.260 ----- -0.037 RESID 48 (L): -0.732 0.423 1.569 0.416 0.182 0.236 RESID 49 (V): 2.791 0.121 -0.126 0.381 0.487 0.544 RESID 50 (L): 1.172 0.169 -0.892 0.883 0.416 -0.089 RESID 51 (W): -3.740 0.128 1.231 -0.510 -0.444 -0.045 RESID 52 (T): -1.409 0.157 -0.462 0.651 0.212 -0.300 RESID 53 (V): 2.023 0.101 1.221 0.298 0.490 -0.096 RESID 54 (F): 1.388 0.348 2.187 -0.642 0.202 1.147 RESID 55 (R): 2.027 -0.110 1.360 1.405 -0.463 0.789 RESID 56 (K): 0.866 -0.009 0.991 0.618 -0.247 0.326 RESID 57 (K): -0.118 -0.084 1.096 1.316 -0.961 0.226 RESID 58 (G): 0.341 ----- -0.490 -0.164 ----- 0.431 RESID 59 (H): -1.612 0.463 -0.438 -1.277 -1.119 0.307 RESID 60 (H): -0.352 0.445 0.739 1.022 -0.478 1.094 RESID 61 (H): -4.172 0.576 -0.751 -0.515 -1.623 0.397 RESID 62 (H): 1.387 0.756 -1.342 -2.691 -0.738 0.354 RESID 63 (H): 3.202 0.328 -1.097 0.725 0.120 0.248 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 61 Average Difference: -0.147 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 66 Average Difference: -0.214 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.335 ppm Count: 62 Average Difference: -0.335 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 62 Average Difference: -0.189 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 54 Average Difference: 0.308 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 61 Average Difference: -0.129 +/- 0.530 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 120.220 2.102 RESID 2 (E): HA 4.678 4.678 4.641 0.037 RESID 2 (E): C 175.160 175.160 175.724 -0.564 RESID 2 (E): CA 56.093 56.093 56.176 -0.083 RESID 2 (E): CB 29.175 29.175 30.269 -1.094 RESID 2 (E): H 8.641 8.641 8.150 0.491 RESID 3 (E): N 121.391 121.391 121.764 -0.373 RESID 3 (E): HA 4.630 4.630 4.086 0.544 RESID 3 (E): C 176.097 176.097 175.677 0.420 RESID 3 (E): CA 56.087 56.087 56.856 -0.769 RESID 3 (E): CB 29.184 29.184 29.666 -0.482 RESID 3 (E): H 8.448 8.448 8.665 -0.217 RESID 4 (G): N 109.002 109.002 107.774 1.228 RESID 4 (G): C 174.407 174.407 173.063 1.344 RESID 4 (G): CA 45.445 45.445 44.903 0.542 RESID 4 (G): H 8.333 8.333 8.315 0.018 RESID 5 (G): N 107.419 107.419 108.013 -0.594 RESID 5 (G): C 173.914 173.914 173.034 0.880 RESID 5 (G): CA 45.490 45.490 45.745 -0.255 RESID 5 (G): H 8.120 8.120 8.024 0.096 RESID 6 (D): N 117.918 117.918 121.952 -4.034 RESID 6 (D): HA 4.906 4.906 4.571 0.335 RESID 6 (D): C 175.114 175.114 174.516 0.598 RESID 6 (D): CA 53.119 53.119 53.594 -0.475 RESID 6 (D): CB 37.959 37.959 41.569 -3.610 RESID 6 (D): H 8.204 8.204 7.346 0.858 RESID 7 (F): N 119.801 119.801 119.295 0.506 RESID 7 (F): HA 4.710 4.710 4.703 0.007 RESID 7 (F): C 175.789 175.789 176.143 -0.354 RESID 7 (F): CA 58.676 58.676 57.069 1.607 RESID 7 (F): CB 39.169 39.169 40.285 -1.115 RESID 7 (F): H 8.072 8.072 7.707 0.365 RESID 8 (D): N 117.963 117.963 121.733 -3.770 RESID 8 (D): HA 4.777 4.777 4.474 0.303 RESID 8 (D): C 174.919 174.919 176.157 -1.238 RESID 8 (D): CA 53.580 53.580 53.334 0.246 RESID 8 (D): CB 37.723 37.723 40.896 -3.173 RESID 8 (D): H 8.184 8.184 8.813 -0.629 RESID 9 (N): N 117.736 117.736 116.385 1.351 RESID 9 (N): HA 4.790 4.790 4.247 0.543 RESID 9 (N): C 174.974 174.974 174.945 0.029 RESID 9 (N): CA 53.736 53.736 55.173 -1.437 RESID 9 (N): CB 38.570 38.570 38.581 -0.011 RESID 9 (N): H 8.080 8.080 7.818 0.262 RESID 10 (Y): N 119.580 119.580 115.490 4.090 RESID 10 (Y): HA 4.626 4.626 4.336 0.290 RESID 10 (Y): C 175.935 175.935 175.992 -0.057 RESID 10 (Y): CA 58.779 58.779 57.718 1.061 RESID 10 (Y): CB 38.514 38.514 37.760 0.754 RESID 10 (Y): H 7.869 7.869 7.490 0.379 RESID 11 (Y): N 120.254 120.254 122.300 -2.046 RESID 11 (Y): HA 4.619 4.619 4.249 0.370 RESID 11 (Y): C 176.666 176.666 174.849 1.817 RESID 11 (Y): CA 58.856 58.856 58.644 0.212 RESID 11 (Y): CB 38.488 38.488 37.693 0.795 RESID 11 (Y): H 7.906 7.906 8.949 -1.043 RESID 12 (G): N 108.226 108.226 104.107 4.119 RESID 12 (G): C 174.314 174.314 173.004 1.310 RESID 12 (G): CA 45.780 45.780 45.839 -0.059 RESID 12 (G): H 7.817 7.817 7.927 -0.110 RESID 13 (A): N 122.970 122.970 121.656 1.314 RESID 13 (A): HA 4.470 4.470 4.518 -0.048 RESID 13 (A): C 178.137 178.137 177.138 0.999 RESID 13 (A): CA 53.450 53.450 53.274 0.176 RESID 13 (A): CB 18.683 18.683 19.516 -0.833 RESID 13 (A): H 7.913 7.913 7.964 -0.051 RESID 14 (D): N 116.374 116.374 119.473 -3.099 RESID 14 (D): HA 4.875 4.875 4.573 0.302 RESID 14 (D): C 175.450 175.450 177.374 -1.924 RESID 14 (D): CA 53.640 53.640 55.422 -1.782 RESID 14 (D): CB 37.862 37.862 41.036 -3.174 RESID 14 (D): H 8.348 8.348 8.317 0.031 RESID 15 (N): N 118.423 118.423 118.090 0.333 RESID 15 (N): HA 4.870 4.870 4.487 0.383 RESID 15 (N): C 176.054 176.054 176.424 -0.370 RESID 15 (N): CA 54.428 54.428 56.535 -2.107 RESID 15 (N): CB 38.682 38.682 38.399 0.283 RESID 15 (N): H 8.272 8.272 8.793 -0.521 RESID 16 (Q): N 120.129 120.129 113.651 6.478 RESID 16 (Q): HA 4.416 4.416 4.339 0.077 RESID 16 (Q): C 177.337 177.337 176.888 0.449 RESID 16 (Q): CA 58.256 58.256 57.396 0.860 RESID 16 (Q): CB 28.784 28.784 28.201 0.583 RESID 16 (Q): H 8.481 8.481 8.386 0.095 RESID 17 (S): N 115.051 115.051 116.106 -1.055 RESID 17 (S): HA 4.505 4.505 4.459 0.046 RESID 17 (S): C 175.596 175.596 175.897 -0.301 RESID 17 (S): CA 60.767 60.767 60.767 0.000 RESID 17 (S): CB 63.325 63.325 64.181 -0.856 RESID 17 (S): H 8.380 8.380 8.166 0.214 RESID 18 (E): N 120.901 120.901 121.773 -0.872 RESID 18 (E): HA 4.459 4.459 4.115 0.344 RESID 18 (E): C 177.867 177.867 178.822 -0.955 RESID 18 (E): CA 58.223 58.223 59.604 -1.381 RESID 18 (E): CB 28.065 28.065 28.917 -0.852 RESID 18 (E): H 8.233 8.233 8.419 -0.186 RESID 19 (C): N 118.899 118.899 116.891 2.008 RESID 19 (C): HA 4.476 4.476 4.357 0.119 RESID 19 (C): C 175.896 175.896 176.445 -0.549 RESID 19 (C): CA 61.262 61.262 61.586 -0.324 RESID 19 (C): CB 27.059 27.059 27.886 -0.827 RESID 19 (C): H 8.245 8.245 8.127 0.118 RESID 20 (E): N 120.324 120.324 120.343 -0.019 RESID 20 (E): HA 4.327 4.327 4.327 -0.000 RESID 20 (E): C 177.163 177.163 178.174 -1.011 RESID 20 (E): CA 58.372 58.372 57.880 0.492 RESID 20 (E): CB 28.044 28.044 29.765 -1.721 RESID 20 (E): H 8.299 8.299 7.879 0.420 RESID 21 (Y): N 118.601 118.601 122.177 -3.576 RESID 21 (Y): HA 4.605 4.605 4.249 0.356 RESID 21 (Y): C 177.166 177.166 177.445 -0.279 RESID 21 (Y): CA 60.406 60.406 62.030 -1.624 RESID 21 (Y): CB 38.478 38.478 38.435 0.043 RESID 21 (Y): H 8.165 8.165 9.184 -1.019 RESID 22 (T): N 112.362 112.362 112.372 -0.010 RESID 22 (T): HA 4.203 4.203 4.050 0.153 RESID 22 (T): C 176.226 176.226 175.044 1.182 RESID 22 (T): CA 64.825 64.825 64.504 0.321 RESID 22 (T): CB 69.471 69.471 68.512 0.959 RESID 22 (T): H 8.063 8.063 8.028 0.035 RESID 23 (D): N 121.414 121.414 121.290 0.124 RESID 23 (D): HA 4.743 4.743 4.709 0.034 RESID 23 (D): C 176.664 176.664 177.338 -0.674 RESID 23 (D): CA 55.159 55.159 55.684 -0.526 RESID 23 (D): CB 37.475 37.475 41.399 -3.924 RESID 23 (D): H 8.355 8.355 8.112 0.243 RESID 24 (W): N 121.858 121.858 122.802 -0.944 RESID 24 (W): HA 4.640 4.640 4.015 0.625 RESID 24 (W): C 178.311 178.311 177.611 0.700 RESID 24 (W): CA 59.644 59.644 61.511 -1.867 RESID 24 (W): CB 28.743 28.743 29.417 -0.674 RESID 24 (W): H 8.363 8.363 8.655 -0.292 RESID 25 (K): N 120.099 120.099 116.458 3.641 RESID 25 (K): HA 4.076 4.076 2.914 1.162 RESID 25 (K): C 177.946 177.946 178.277 -0.331 RESID 25 (K): CA 58.134 58.134 58.312 -0.178 RESID 25 (K): CB 32.270 32.270 31.669 0.601 RESID 25 (K): H 8.291 8.291 7.276 1.015 RESID 26 (S): N 113.558 113.558 113.325 0.233 RESID 26 (S): HA 4.541 4.541 4.331 0.210 RESID 26 (S): C 175.212 175.212 175.928 -0.716 RESID 26 (S): CA 59.813 59.813 60.279 -0.466 RESID 26 (S): CB 63.672 63.672 63.875 -0.203 RESID 26 (S): H 8.088 8.088 7.935 0.153 RESID 27 (S): N 116.456 116.456 116.788 -0.332 RESID 27 (S): HA 4.534 4.534 4.420 0.114 RESID 27 (S): C 175.216 175.216 175.059 0.157 RESID 27 (S): CA 60.042 60.042 59.303 0.739 RESID 27 (S): CB 63.782 63.782 63.081 0.701 RESID 27 (S): H 8.025 8.025 8.380 -0.355 RESID 28 (G): N 108.769 108.769 107.399 1.370 RESID 28 (G): C 174.198 174.198 172.812 1.386 RESID 28 (G): CA 45.875 45.875 44.438 1.437 RESID 28 (G): H 8.051 8.051 7.696 0.355 RESID 29 (A): N 121.719 121.719 121.861 -0.142 RESID 29 (A): HA 4.411 4.411 4.441 -0.030 RESID 29 (A): C 177.554 177.554 176.680 0.874 RESID 29 (A): CA 53.085 53.085 53.306 -0.221 RESID 29 (A): CB 18.774 18.774 19.553 -0.779 RESID 29 (A): H 7.749 7.749 7.712 0.037 RESID 30 (L): N 118.220 118.220 113.861 4.359 RESID 30 (L): HA 4.546 4.546 4.536 0.010 RESID 30 (L): C 176.978 176.978 177.662 -0.684 RESID 30 (L): CA 55.667 55.667 56.036 -0.369 RESID 30 (L): CB 42.756 42.756 42.230 0.526 RESID 30 (L): H 7.660 7.660 7.578 0.082 RESID 31 (I): N 118.934 118.934 119.954 -1.020 RESID 31 (I): HA 4.385 4.385 4.160 0.225 RESID 31 (I): C 175.025 175.025 174.888 0.137 RESID 31 (I): CA 62.676 62.676 65.755 -3.079 RESID 31 (I): CB 37.571 37.571 35.405 2.166 RESID 31 (I): H 7.446 7.446 8.263 -0.817 RESID 32 (P): HA 4.479 4.479 4.300 0.179 RESID 32 (P): C 177.601 177.601 178.310 -0.709 RESID 32 (P): CA 65.320 65.320 65.760 -0.440 RESID 32 (P): CB 31.235 31.235 30.796 0.440 RESID 33 (A): N 118.822 118.822 121.465 -2.643 RESID 33 (A): HA 4.367 4.367 4.116 0.251 RESID 33 (A): C 179.269 179.269 179.965 -0.696 RESID 33 (A): CA 54.817 54.817 54.998 -0.181 RESID 33 (A): CB 17.892 17.892 18.333 -0.441 RESID 33 (A): H 7.293 7.293 8.130 -0.837 RESID 34 (I): N 116.953 116.953 119.651 -2.698 RESID 34 (I): HA 4.090 4.090 3.574 0.516 RESID 34 (I): C 177.061 177.061 177.925 -0.864 RESID 34 (I): CA 63.985 63.985 65.439 -1.454 RESID 34 (I): CB 38.119 38.119 37.930 0.189 RESID 34 (I): H 7.766 7.766 7.853 -0.087 RESID 35 (Y): N 118.432 118.432 119.276 -0.844 RESID 35 (Y): HA 4.368 4.368 3.973 0.395 RESID 35 (Y): C 178.052 178.052 178.215 -0.163 RESID 35 (Y): CA 61.122 61.122 62.391 -1.269 RESID 35 (Y): CB 37.936 37.936 38.160 -0.224 RESID 35 (Y): H 7.988 7.988 7.806 0.182 RESID 36 (M): N 117.042 117.042 117.482 -0.440 RESID 36 (M): HA 4.534 4.534 4.178 0.356 RESID 36 (M): C 177.734 177.734 178.381 -0.647 RESID 36 (M): CA 58.272 58.272 57.761 0.510 RESID 36 (M): CB 31.979 31.979 32.020 -0.041 RESID 36 (M): H 7.934 7.934 8.358 -0.424 RESID 37 (L): N 120.539 120.539 120.443 0.096 RESID 37 (L): HA 4.343 4.343 4.020 0.323 RESID 37 (L): C 178.746 178.746 178.690 0.056 RESID 37 (L): CA 58.712 58.712 58.470 0.242 RESID 37 (L): CB 42.038 42.038 42.054 -0.016 RESID 37 (L): H 8.013 8.013 8.206 -0.193 RESID 38 (V): N 117.729 117.729 115.784 1.945 RESID 38 (V): HA 3.777 3.777 3.720 0.057 RESID 38 (V): C 179.009 179.009 176.777 2.232 RESID 38 (V): CA 67.199 67.199 65.252 1.946 RESID 38 (V): CB 31.665 31.665 31.924 -0.259 RESID 38 (V): H 8.360 8.360 8.509 -0.149 RESID 39 (F): N 120.549 120.549 121.602 -1.053 RESID 39 (F): HA 4.425 4.425 4.396 0.029 RESID 39 (F): C 179.129 179.129 176.957 2.172 RESID 39 (F): CA 61.522 61.522 61.095 0.427 RESID 39 (F): CB 39.103 39.103 40.644 -1.541 RESID 39 (F): H 8.225 8.225 7.859 0.366 RESID 40 (L): N 122.778 122.778 113.979 8.799 RESID 40 (L): HA 4.167 4.167 4.399 -0.232 RESID 40 (L): C 180.673 180.673 176.748 3.925 RESID 40 (L): CA 58.638 58.638 57.160 1.478 RESID 40 (L): CB 42.164 42.164 41.646 0.518 RESID 40 (L): H 8.874 8.874 8.314 0.560 RESID 41 (L): N 122.144 122.144 115.944 6.200 RESID 41 (L): HA 4.236 4.236 4.468 -0.232 RESID 41 (L): C 180.709 180.709 177.008 3.701 RESID 41 (L): CA 58.470 58.470 54.320 4.150 RESID 41 (L): CB 41.778 41.778 42.886 -1.108 RESID 41 (L): H 9.193 9.193 7.387 1.806 RESID 42 (G): N 107.124 107.124 104.430 2.694 RESID 42 (G): C 176.537 176.537 174.299 2.238 RESID 42 (G): CA 46.733 46.733 45.500 1.233 RESID 42 (G): H 8.755 8.755 7.557 1.198 RESID 43 (T): N 113.411 113.411 113.451 -0.040 RESID 43 (T): HA 4.299 4.299 4.242 0.057 RESID 43 (T): C 176.797 176.797 174.198 2.599 RESID 43 (T): CA 64.990 64.990 61.422 3.568 RESID 43 (T): CB 69.731 69.731 69.030 0.701 RESID 43 (T): H 8.179 8.179 7.996 0.183 RESID 44 (T): N 114.667 114.667 116.081 -1.414 RESID 44 (T): HA 4.366 4.366 4.431 -0.065 RESID 44 (T): C 176.375 176.375 175.099 1.276 RESID 44 (T): CA 64.833 64.833 63.580 1.253 RESID 44 (T): CB 69.988 69.988 69.800 0.188 RESID 44 (T): H 8.026 8.026 7.676 0.350 RESID 45 (G): N 109.336 109.336 109.434 -0.098 RESID 45 (G): C 174.924 174.924 174.658 0.266 RESID 45 (G): CA 46.727 46.727 44.837 1.890 RESID 45 (G): H 8.261 8.261 8.710 -0.449 RESID 46 (N): N 117.547 117.547 119.136 -1.589 RESID 46 (N): HA 4.739 4.739 4.547 0.192 RESID 46 (N): C 176.815 176.815 176.554 0.261 RESID 46 (N): CA 55.350 55.350 54.818 0.532 RESID 46 (N): CB 38.493 38.493 38.207 0.286 RESID 46 (N): H 8.083 8.083 7.952 0.131 RESID 47 (G): N 106.960 106.960 108.771 -1.811 RESID 47 (G): C 175.001 175.001 175.975 -0.974 RESID 47 (G): CA 46.987 46.987 46.624 0.363 RESID 47 (G): H 8.318 8.318 8.373 -0.055 RESID 48 (L): N 120.991 120.991 121.879 -0.888 RESID 48 (L): HA 4.489 4.489 4.100 0.389 RESID 48 (L): C 180.375 180.375 178.626 1.749 RESID 48 (L): CA 58.248 58.248 57.671 0.577 RESID 48 (L): CB 42.047 42.047 41.905 0.142 RESID 48 (L): H 7.999 7.999 7.711 0.288 RESID 49 (V): N 121.040 121.040 118.861 2.179 RESID 49 (V): HA 3.833 3.833 3.708 0.125 RESID 49 (V): C 178.016 178.016 177.939 0.077 RESID 49 (V): CA 67.217 67.217 66.710 0.507 RESID 49 (V): CB 31.940 31.940 31.563 0.377 RESID 49 (V): H 7.989 7.989 7.362 0.627 RESID 50 (L): N 119.986 119.986 119.457 0.529 RESID 50 (L): HA 4.197 4.197 3.887 0.310 RESID 50 (L): C 178.823 178.823 179.251 -0.428 RESID 50 (L): CA 58.690 58.690 57.998 0.692 RESID 50 (L): CB 41.665 41.665 41.411 0.254 RESID 50 (L): H 7.926 7.926 7.813 0.113 RESID 51 (W): N 117.842 117.842 120.769 -2.927 RESID 51 (W): HA 4.687 4.687 4.345 0.342 RESID 51 (W): C 178.729 178.729 178.466 0.263 RESID 51 (W): CA 60.380 60.380 61.133 -0.753 RESID 51 (W): CB 29.541 29.541 29.644 -0.103 RESID 51 (W): H 8.525 8.525 8.170 0.355 RESID 52 (T): N 114.722 114.722 117.323 -2.601 RESID 52 (T): HA 4.007 4.007 3.678 0.329 RESID 52 (T): C 176.228 176.228 177.038 -0.810 RESID 52 (T): CA 67.517 67.517 67.215 0.302 RESID 52 (T): CB 69.051 69.051 68.776 0.275 RESID 52 (T): H 8.248 8.248 8.625 -0.377 RESID 53 (V): N 123.008 123.008 122.378 0.630 RESID 53 (V): HA 3.748 3.748 3.587 0.161 RESID 53 (V): C 178.474 178.474 177.025 1.449 RESID 53 (V): CA 67.455 67.455 66.924 0.531 RESID 53 (V): CB 31.840 31.840 31.805 0.035 RESID 53 (V): H 8.634 8.634 8.869 -0.235 RESID 54 (F): N 119.554 119.554 118.005 1.549 RESID 54 (F): HA 4.410 4.410 4.257 0.153 RESID 54 (F): C 179.173 179.173 177.097 2.076 RESID 54 (F): CA 61.087 61.087 60.933 0.154 RESID 54 (F): CB 38.790 38.790 38.522 0.268 RESID 54 (F): H 8.860 8.860 7.899 0.961 RESID 55 (R): N 118.355 118.355 116.529 1.826 RESID 55 (R): HA 4.120 4.120 4.306 -0.186 RESID 55 (R): C 178.719 178.719 176.008 2.711 RESID 55 (R): CA 58.976 58.976 56.632 2.344 RESID 55 (R): CB 30.078 30.078 30.789 -0.711 RESID 55 (R): H 8.296 8.296 7.741 0.555 RESID 56 (K): N 119.698 119.698 117.539 2.159 RESID 56 (K): HA 4.293 4.293 4.392 -0.099 RESID 56 (K): C 178.742 178.742 177.124 1.618 RESID 56 (K): CA 59.051 59.051 57.713 1.338 RESID 56 (K): CB 32.771 32.771 34.210 -1.439 RESID 56 (K): H 8.377 8.377 8.187 0.190 RESID 57 (K): N 119.104 119.104 119.844 -0.740 RESID 57 (K): HA 4.345 4.345 4.209 0.136 RESID 57 (K): C 178.311 178.311 177.616 0.695 RESID 57 (K): CA 58.132 58.132 57.427 0.705 RESID 57 (K): CB 32.690 32.690 33.534 -0.844 RESID 57 (K): H 8.610 8.610 8.432 0.178 RESID 58 (G): N 106.684 106.684 107.316 -0.632 RESID 58 (G): C 174.451 174.451 175.153 -0.702 RESID 58 (G): CA 45.913 45.913 46.271 -0.358 RESID 58 (G): H 8.154 8.154 7.719 0.435 RESID 59 (H): N 116.995 116.995 120.524 -3.529 RESID 59 (H): HA 4.775 4.775 4.111 0.664 RESID 59 (H): C 174.529 174.529 176.444 -1.915 RESID 59 (H): CA 56.140 56.140 57.783 -1.643 RESID 59 (H): CB 28.627 28.627 29.106 -0.479 RESID 59 (H): H 8.106 8.106 8.463 -0.357 RESID 60 (H): N 117.887 117.887 117.977 -0.090 RESID 60 (H): HA 4.846 4.846 3.954 0.892 RESID 60 (H): C 174.247 174.247 175.711 -1.464 RESID 60 (H): CA 55.907 55.907 57.312 -1.405 RESID 60 (H): CB 29.050 29.050 28.421 0.629 RESID 60 (H): H 8.425 8.425 7.993 0.432 RESID 61 (H): N 118.329 118.329 116.796 1.533 RESID 61 (H): HA 4.873 4.873 4.266 0.607 RESID 61 (H): C 174.139 174.139 174.547 -0.408 RESID 61 (H): CA 55.794 55.794 55.661 0.133 RESID 61 (H): CB 29.270 29.270 30.624 -1.354 RESID 61 (H): H 8.573 8.573 8.109 0.464 RESID 62 (H): N 118.968 118.968 117.878 1.090 RESID 62 (H): HA 4.875 4.875 4.022 0.853 RESID 62 (H): C 173.827 173.827 175.098 -1.271 RESID 62 (H): CA 55.768 55.768 59.749 -3.981 RESID 62 (H): CB 29.268 29.268 28.311 0.957 RESID 62 (H): H 8.662 8.662 7.721 0.941 RESID 63 (H): N 118.949 118.949 119.093 -0.144 RESID 63 (H): HA 4.850 4.850 4.688 0.162 RESID 63 (H): C 173.433 173.433 175.237 -1.804 RESID 63 (H): CA 55.789 55.789 55.394 0.396 RESID 63 (H): CB 29.462 29.462 29.607 -0.145 RESID 63 (H): H 8.518 8.518 8.461 0.057 N HA C CA CB H RESID 3 (E): -0.373 0.544 0.420 -0.769 -0.482 -0.217 RESID 4 (G): 1.228 ----- 1.344 0.542 ----- 0.018 RESID 5 (G): -0.594 ----- 0.880 -0.255 ----- 0.096 RESID 6 (D): -4.034 0.335 0.598 -0.475 -3.610 0.858 RESID 7 (F): 0.506 0.007 -0.354 1.607 -1.115 0.365 RESID 8 (D): -3.770 0.303 -1.238 0.246 -3.173 -0.629 RESID 9 (N): 1.351 0.543 0.029 -1.437 -0.011 0.262 RESID 10 (Y): 4.090 0.290 -0.057 1.061 0.754 0.379 RESID 11 (Y): -2.046 0.370 1.817 0.212 0.795 -1.043 RESID 12 (G): 4.119 ----- 1.310 -0.059 ----- -0.110 RESID 13 (A): 1.314 -0.048 0.999 0.176 -0.833 -0.051 RESID 14 (D): -3.099 0.302 -1.924 -1.782 -3.174 0.031 RESID 15 (N): 0.333 0.383 -0.370 -2.107 0.283 -0.521 RESID 16 (Q): 6.478 0.077 0.449 0.860 0.583 0.095 RESID 17 (S): -1.055 0.046 -0.301 0.000 -0.856 0.214 RESID 18 (E): -0.872 0.344 -0.955 -1.381 -0.852 -0.186 RESID 19 (C): 2.008 0.119 -0.549 -0.324 -0.827 0.118 RESID 20 (E): -0.019 -0.000 -1.011 0.492 -1.721 0.420 RESID 21 (Y): -3.576 0.356 -0.279 -1.624 0.043 -1.019 RESID 22 (T): -0.010 0.153 1.182 0.321 0.959 0.035 RESID 23 (D): 0.124 0.034 -0.674 -0.526 -3.924 0.243 RESID 24 (W): -0.944 0.625 0.700 -1.867 -0.674 -0.292 RESID 25 (K): 3.641 1.162 -0.331 -0.178 0.601 1.015 RESID 26 (S): 0.233 0.210 -0.716 -0.466 -0.203 0.153 RESID 27 (S): -0.332 0.114 0.157 0.739 0.701 -0.355 RESID 28 (G): 1.370 ----- 1.386 1.437 ----- 0.355 RESID 29 (A): -0.142 -0.030 0.874 -0.221 -0.779 0.037 RESID 30 (L): 4.359 0.010 -0.684 -0.369 0.526 0.082 RESID 31 (I): -1.020 0.225 0.137 -3.079 2.166 -0.817 RESID 32 (P): ----- 0.179 -0.709 -0.440 0.440 ----- RESID 33 (A): -2.643 0.251 -0.696 -0.181 -0.441 -0.837 RESID 34 (I): -2.698 0.516 -0.864 -1.454 0.189 -0.087 RESID 35 (Y): -0.844 0.395 -0.163 -1.269 -0.224 0.182 RESID 36 (M): -0.440 0.356 -0.647 0.510 -0.041 -0.424 RESID 37 (L): 0.096 0.323 0.056 0.242 -0.016 -0.193 RESID 38 (V): 1.945 0.057 2.232 1.946 -0.259 -0.149 RESID 39 (F): -1.053 0.029 2.172 0.427 -1.541 0.366 RESID 40 (L): 8.799 -0.232 3.925 1.478 0.518 0.560 RESID 41 (L): 6.200 -0.232 3.701 4.150 -1.108 1.806 RESID 42 (G): 2.694 ----- 2.238 1.233 ----- 1.198 RESID 43 (T): -0.040 0.057 2.599 3.568 0.701 0.183 RESID 44 (T): -1.414 -0.065 1.276 1.253 0.188 0.350 RESID 45 (G): -0.098 ----- 0.266 1.890 ----- -0.449 RESID 46 (N): -1.589 0.192 0.261 0.532 0.286 0.131 RESID 47 (G): -1.811 ----- -0.974 0.363 ----- -0.055 RESID 48 (L): -0.888 0.389 1.749 0.577 0.142 0.288 RESID 49 (V): 2.179 0.125 0.077 0.507 0.377 0.627 RESID 50 (L): 0.529 0.310 -0.428 0.692 0.254 0.113 RESID 51 (W): -2.927 0.342 0.263 -0.753 -0.103 0.355 RESID 52 (T): -2.601 0.329 -0.810 0.302 0.275 -0.377 RESID 53 (V): 0.630 0.161 1.449 0.531 0.035 -0.235 RESID 54 (F): 1.549 0.153 2.076 0.154 0.268 0.961 RESID 55 (R): 1.826 -0.186 2.711 2.344 -0.711 0.555 RESID 56 (K): 2.159 -0.099 1.618 1.338 -1.439 0.190 RESID 57 (K): -0.740 0.136 0.695 0.705 -0.844 0.178 RESID 58 (G): -0.632 ----- -0.702 -0.358 ----- 0.435 RESID 59 (H): -3.529 0.664 -1.915 -1.643 -0.479 -0.357 RESID 60 (H): -0.090 0.892 -1.464 -1.405 0.629 0.432 RESID 61 (H): 1.533 0.607 -0.408 0.133 -1.354 0.464 RESID 62 (H): 1.090 0.853 -1.271 -3.981 0.957 0.941 RESID 63 (H): -0.144 0.162 -1.804 0.396 -0.145 0.057 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 61 Average Difference: -0.302 +/- 2.515 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 66 Average Difference: -0.236 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 62 Average Difference: -0.303 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 62 Average Difference: -0.072 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 54 Average Difference: 0.359 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 61 Average Difference: -0.119 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.040 1.282 RESID 2 (E): HA 4.678 4.678 4.652 0.026 RESID 2 (E): C 175.160 175.160 175.885 -0.725 RESID 2 (E): CA 56.093 56.093 56.119 -0.026 RESID 2 (E): CB 29.175 29.175 31.121 -1.946 RESID 2 (E): H 8.641 8.641 7.959 0.682 RESID 3 (E): N 121.391 121.391 123.994 -2.603 RESID 3 (E): HA 4.630 4.630 4.421 0.209 RESID 3 (E): C 176.097 176.097 174.683 1.414 RESID 3 (E): CA 56.087 56.087 56.191 -0.104 RESID 3 (E): CB 29.184 29.184 32.609 -3.425 RESID 3 (E): H 8.448 8.448 8.371 0.077 RESID 4 (G): N 109.002 109.002 108.312 0.690 RESID 4 (G): C 174.407 174.407 173.326 1.081 RESID 4 (G): CA 45.445 45.445 44.512 0.933 RESID 4 (G): H 8.333 8.333 8.318 0.015 RESID 5 (G): N 107.419 107.419 109.977 -2.558 RESID 5 (G): C 173.914 173.914 172.602 1.312 RESID 5 (G): CA 45.490 45.490 44.718 0.772 RESID 5 (G): H 8.120 8.120 7.829 0.291 RESID 6 (D): N 117.918 117.918 121.336 -3.418 RESID 6 (D): HA 4.906 4.906 4.342 0.564 RESID 6 (D): C 175.114 175.114 174.998 0.116 RESID 6 (D): CA 53.119 53.119 53.143 -0.024 RESID 6 (D): CB 37.959 37.959 41.030 -3.071 RESID 6 (D): H 8.204 8.204 7.378 0.826 RESID 7 (F): N 119.801 119.801 119.031 0.770 RESID 7 (F): HA 4.710 4.710 4.898 -0.188 RESID 7 (F): C 175.789 175.789 175.802 -0.013 RESID 7 (F): CA 58.676 58.676 56.905 1.771 RESID 7 (F): CB 39.169 39.169 40.054 -0.885 RESID 7 (F): H 8.072 8.072 6.639 1.433 RESID 8 (D): N 117.963 117.963 121.718 -3.755 RESID 8 (D): HA 4.777 4.777 4.678 0.099 RESID 8 (D): C 174.919 174.919 176.461 -1.542 RESID 8 (D): CA 53.580 53.580 54.667 -1.087 RESID 8 (D): CB 37.723 37.723 41.539 -3.816 RESID 8 (D): H 8.184 8.184 8.852 -0.668 RESID 9 (N): N 117.736 117.736 115.616 2.120 RESID 9 (N): HA 4.790 4.790 4.267 0.523 RESID 9 (N): C 174.974 174.974 174.471 0.503 RESID 9 (N): CA 53.736 53.736 54.935 -1.199 RESID 9 (N): CB 38.570 38.570 37.540 1.030 RESID 9 (N): H 8.080 8.080 8.454 -0.374 RESID 10 (Y): N 119.580 119.580 121.078 -1.498 RESID 10 (Y): HA 4.626 4.626 4.272 0.354 RESID 10 (Y): C 175.935 175.935 175.596 0.339 RESID 10 (Y): CA 58.779 58.779 59.455 -0.675 RESID 10 (Y): CB 38.514 38.514 38.583 -0.069 RESID 10 (Y): H 7.869 7.869 8.349 -0.480 RESID 11 (Y): N 120.254 120.254 122.703 -2.449 RESID 11 (Y): HA 4.619 4.619 3.859 0.760 RESID 11 (Y): C 176.666 176.666 174.504 2.162 RESID 11 (Y): CA 58.856 58.856 58.256 0.600 RESID 11 (Y): CB 38.488 38.488 37.286 1.202 RESID 11 (Y): H 7.906 7.906 8.173 -0.267 RESID 12 (G): N 108.226 108.226 103.737 4.489 RESID 12 (G): C 174.314 174.314 172.940 1.374 RESID 12 (G): CA 45.780 45.780 45.855 -0.076 RESID 12 (G): H 7.817 7.817 7.781 0.036 RESID 13 (A): N 122.970 122.970 121.547 1.423 RESID 13 (A): HA 4.470 4.470 4.570 -0.100 RESID 13 (A): C 178.137 178.137 177.171 0.966 RESID 13 (A): CA 53.450 53.450 52.804 0.646 RESID 13 (A): CB 18.683 18.683 19.906 -1.223 RESID 13 (A): H 7.913 7.913 7.949 -0.036 RESID 14 (D): N 116.374 116.374 118.871 -2.497 RESID 14 (D): HA 4.875 4.875 4.583 0.292 RESID 14 (D): C 175.450 175.450 178.100 -2.650 RESID 14 (D): CA 53.640 53.640 55.789 -2.149 RESID 14 (D): CB 37.862 37.862 41.220 -3.358 RESID 14 (D): H 8.348 8.348 8.465 -0.117 RESID 15 (N): N 118.423 118.423 117.791 0.632 RESID 15 (N): HA 4.870 4.870 4.335 0.535 RESID 15 (N): C 176.054 176.054 176.301 -0.247 RESID 15 (N): CA 54.428 54.428 55.612 -1.184 RESID 15 (N): CB 38.682 38.682 38.138 0.544 RESID 15 (N): H 8.272 8.272 8.683 -0.411 RESID 16 (Q): N 120.129 120.129 112.573 7.556 RESID 16 (Q): HA 4.416 4.416 4.326 0.090 RESID 16 (Q): C 177.337 177.337 175.913 1.424 RESID 16 (Q): CA 58.256 58.256 56.703 1.553 RESID 16 (Q): CB 28.784 28.784 28.445 0.340 RESID 16 (Q): H 8.481 8.481 8.274 0.207 RESID 17 (S): N 115.051 115.051 116.396 -1.345 RESID 17 (S): HA 4.505 4.505 4.444 0.061 RESID 17 (S): C 175.596 175.596 175.893 -0.297 RESID 17 (S): CA 60.767 60.767 59.686 1.081 RESID 17 (S): CB 63.325 63.325 64.250 -0.925 RESID 17 (S): H 8.380 8.380 8.167 0.213 RESID 18 (E): N 120.901 120.901 122.016 -1.115 RESID 18 (E): HA 4.459 4.459 3.866 0.593 RESID 18 (E): C 177.867 177.867 178.076 -0.209 RESID 18 (E): CA 58.223 58.223 59.716 -1.493 RESID 18 (E): CB 28.065 28.065 29.292 -1.227 RESID 18 (E): H 8.233 8.233 8.289 -0.056 RESID 19 (C): N 118.899 118.899 114.749 4.150 RESID 19 (C): HA 4.476 4.476 4.321 0.155 RESID 19 (C): C 175.896 175.896 176.113 -0.217 RESID 19 (C): CA 61.262 61.262 61.399 -0.137 RESID 19 (C): CB 27.059 27.059 27.142 -0.083 RESID 19 (C): H 8.245 8.245 8.374 -0.129 RESID 20 (E): N 120.324 120.324 118.105 2.219 RESID 20 (E): HA 4.327 4.327 4.592 -0.265 RESID 20 (E): C 177.163 177.163 177.294 -0.131 RESID 20 (E): CA 58.372 58.372 55.693 2.679 RESID 20 (E): CB 28.044 28.044 28.936 -0.891 RESID 20 (E): H 8.299 8.299 8.466 -0.168 RESID 21 (Y): N 118.601 118.601 122.710 -4.109 RESID 21 (Y): HA 4.605 4.605 4.404 0.201 RESID 21 (Y): C 177.166 177.166 177.231 -0.065 RESID 21 (Y): CA 60.406 60.406 62.182 -1.776 RESID 21 (Y): CB 38.478 38.478 38.775 -0.297 RESID 21 (Y): H 8.165 8.165 8.632 -0.467 RESID 22 (T): N 112.362 112.362 108.703 3.659 RESID 22 (T): HA 4.203 4.203 4.209 -0.006 RESID 22 (T): C 176.226 176.226 175.400 0.826 RESID 22 (T): CA 64.825 64.825 63.461 1.364 RESID 22 (T): CB 69.471 69.471 68.746 0.725 RESID 22 (T): H 8.063 8.063 8.358 -0.295 RESID 23 (D): N 121.414 121.414 120.899 0.515 RESID 23 (D): HA 4.743 4.743 4.790 -0.047 RESID 23 (D): C 176.664 176.664 177.539 -0.875 RESID 23 (D): CA 55.159 55.159 56.338 -1.179 RESID 23 (D): CB 37.475 37.475 42.206 -4.731 RESID 23 (D): H 8.355 8.355 7.631 0.724 RESID 24 (W): N 121.858 121.858 122.608 -0.750 RESID 24 (W): HA 4.640 4.640 4.037 0.603 RESID 24 (W): C 178.311 178.311 177.526 0.785 RESID 24 (W): CA 59.644 59.644 60.942 -1.298 RESID 24 (W): CB 28.743 28.743 29.331 -0.588 RESID 24 (W): H 8.363 8.363 8.835 -0.472 RESID 25 (K): N 120.099 120.099 117.584 2.515 RESID 25 (K): HA 4.076 4.076 2.383 1.693 RESID 25 (K): C 177.946 177.946 177.886 0.060 RESID 25 (K): CA 58.134 58.134 58.162 -0.028 RESID 25 (K): CB 32.270 32.270 31.723 0.547 RESID 25 (K): H 8.291 8.291 7.353 0.938 RESID 26 (S): N 113.558 113.558 111.108 2.450 RESID 26 (S): HA 4.541 4.541 4.384 0.157 RESID 26 (S): C 175.212 175.212 174.990 0.222 RESID 26 (S): CA 59.813 59.813 59.357 0.456 RESID 26 (S): CB 63.672 63.672 64.160 -0.488 RESID 26 (S): H 8.088 8.088 8.160 -0.072 RESID 27 (S): N 116.456 116.456 116.684 -0.228 RESID 27 (S): HA 4.534 4.534 4.634 -0.100 RESID 27 (S): C 175.216 175.216 175.108 0.108 RESID 27 (S): CA 60.042 60.042 58.216 1.826 RESID 27 (S): CB 63.782 63.782 63.166 0.616 RESID 27 (S): H 8.025 8.025 8.414 -0.389 RESID 28 (G): N 108.769 108.769 109.023 -0.254 RESID 28 (G): C 174.198 174.198 173.889 0.309 RESID 28 (G): CA 45.875 45.875 44.841 1.034 RESID 28 (G): H 8.051 8.051 7.772 0.279 RESID 29 (A): N 121.719 121.719 122.702 -0.983 RESID 29 (A): HA 4.411 4.411 4.438 -0.027 RESID 29 (A): C 177.554 177.554 176.625 0.929 RESID 29 (A): CA 53.085 53.085 52.197 0.888 RESID 29 (A): CB 18.774 18.774 17.852 0.922 RESID 29 (A): H 7.749 7.749 8.004 -0.255 RESID 30 (L): N 118.220 118.220 110.769 7.451 RESID 30 (L): HA 4.546 4.546 4.490 0.056 RESID 30 (L): C 176.978 176.978 177.351 -0.373 RESID 30 (L): CA 55.667 55.667 55.976 -0.309 RESID 30 (L): CB 42.756 42.756 42.188 0.568 RESID 30 (L): H 7.660 7.660 7.476 0.184 RESID 31 (I): N 118.934 118.934 121.843 -2.909 RESID 31 (I): HA 4.385 4.385 4.233 0.152 RESID 31 (I): C 175.025 175.025 174.871 0.154 RESID 31 (I): CA 62.676 62.676 65.211 -2.535 RESID 31 (I): CB 37.571 37.571 35.344 2.227 RESID 31 (I): H 7.446 7.446 7.890 -0.444 RESID 32 (P): HA 4.479 4.479 4.316 0.163 RESID 32 (P): C 177.601 177.601 177.781 -0.180 RESID 32 (P): CA 65.320 65.320 65.624 -0.304 RESID 32 (P): CB 31.235 31.235 30.624 0.611 RESID 33 (A): N 118.822 118.822 121.679 -2.857 RESID 33 (A): HA 4.367 4.367 4.114 0.253 RESID 33 (A): C 179.269 179.269 179.457 -0.188 RESID 33 (A): CA 54.817 54.817 55.061 -0.244 RESID 33 (A): CB 17.892 17.892 18.301 -0.409 RESID 33 (A): H 7.293 7.293 7.451 -0.158 RESID 34 (I): N 116.953 116.953 119.448 -2.495 RESID 34 (I): HA 4.090 4.090 3.751 0.339 RESID 34 (I): C 177.061 177.061 178.074 -1.013 RESID 34 (I): CA 63.985 63.985 63.779 0.206 RESID 34 (I): CB 38.119 38.119 37.524 0.595 RESID 34 (I): H 7.766 7.766 8.003 -0.237 RESID 35 (Y): N 118.432 118.432 119.302 -0.870 RESID 35 (Y): HA 4.368 4.368 4.006 0.362 RESID 35 (Y): C 178.052 178.052 178.198 -0.146 RESID 35 (Y): CA 61.122 61.122 62.434 -1.312 RESID 35 (Y): CB 37.936 37.936 38.357 -0.421 RESID 35 (Y): H 7.988 7.988 8.008 -0.020 RESID 36 (M): N 117.042 117.042 117.554 -0.512 RESID 36 (M): HA 4.534 4.534 4.246 0.288 RESID 36 (M): C 177.734 177.734 178.710 -0.976 RESID 36 (M): CA 58.272 58.272 57.927 0.345 RESID 36 (M): CB 31.979 31.979 32.115 -0.136 RESID 36 (M): H 7.934 7.934 7.995 -0.061 RESID 37 (L): N 120.539 120.539 119.448 1.091 RESID 37 (L): HA 4.343 4.343 4.134 0.209 RESID 37 (L): C 178.746 178.746 178.255 0.491 RESID 37 (L): CA 58.712 58.712 57.921 0.791 RESID 37 (L): CB 42.038 42.038 42.049 -0.011 RESID 37 (L): H 8.013 8.013 7.877 0.136 RESID 38 (V): N 117.729 117.729 116.942 0.787 RESID 38 (V): HA 3.777 3.777 4.017 -0.240 RESID 38 (V): C 179.009 179.009 176.264 2.745 RESID 38 (V): CA 67.199 67.199 63.763 3.436 RESID 38 (V): CB 31.665 31.665 32.896 -1.231 RESID 38 (V): H 8.360 8.360 7.646 0.714 RESID 39 (F): N 120.549 120.549 122.082 -1.533 RESID 39 (F): HA 4.425 4.425 4.407 0.018 RESID 39 (F): C 179.129 179.129 176.320 2.809 RESID 39 (F): CA 61.522 61.522 60.587 0.935 RESID 39 (F): CB 39.103 39.103 41.010 -1.907 RESID 39 (F): H 8.225 8.225 8.077 0.148 RESID 40 (L): N 122.778 122.778 118.445 4.333 RESID 40 (L): HA 4.167 4.167 4.208 -0.041 RESID 40 (L): C 180.673 180.673 177.798 2.875 RESID 40 (L): CA 58.638 58.638 57.459 1.179 RESID 40 (L): CB 42.164 42.164 41.322 0.842 RESID 40 (L): H 8.874 8.874 8.488 0.386 RESID 41 (L): N 122.144 122.144 118.477 3.667 RESID 41 (L): HA 4.236 4.236 4.171 0.065 RESID 41 (L): C 180.709 180.709 178.258 2.451 RESID 41 (L): CA 58.470 58.470 56.816 1.654 RESID 41 (L): CB 41.778 41.778 42.116 -0.338 RESID 41 (L): H 9.193 9.193 7.727 1.466 RESID 42 (G): N 107.124 107.124 105.355 1.769 RESID 42 (G): C 176.537 176.537 175.842 0.695 RESID 42 (G): CA 46.733 46.733 46.569 0.164 RESID 42 (G): H 8.755 8.755 7.412 1.343 RESID 43 (T): N 113.411 113.411 117.374 -3.963 RESID 43 (T): HA 4.299 4.299 3.765 0.534 RESID 43 (T): C 176.797 176.797 176.146 0.651 RESID 43 (T): CA 64.990 64.990 66.652 -1.662 RESID 43 (T): CB 69.731 69.731 67.919 1.812 RESID 43 (T): H 8.179 8.179 8.043 0.136 RESID 44 (T): N 114.667 114.667 112.623 2.044 RESID 44 (T): HA 4.366 4.366 4.734 -0.368 RESID 44 (T): C 176.375 176.375 175.065 1.310 RESID 44 (T): CA 64.833 64.833 63.129 1.704 RESID 44 (T): CB 69.988 69.988 69.684 0.304 RESID 44 (T): H 8.026 8.026 7.839 0.187 RESID 45 (G): N 109.336 109.336 107.195 2.141 RESID 45 (G): C 174.924 174.924 173.472 1.452 RESID 45 (G): CA 46.727 46.727 45.037 1.690 RESID 45 (G): H 8.261 8.261 8.064 0.197 RESID 46 (N): N 117.547 117.547 117.928 -0.381 RESID 46 (N): HA 4.739 4.739 4.917 -0.178 RESID 46 (N): C 176.815 176.815 176.761 0.054 RESID 46 (N): CA 55.350 55.350 53.889 1.460 RESID 46 (N): CB 38.493 38.493 39.226 -0.733 RESID 46 (N): H 8.083 8.083 8.344 -0.261 RESID 47 (G): N 106.960 106.960 109.459 -2.499 RESID 47 (G): C 175.001 175.001 175.932 -0.931 RESID 47 (G): CA 46.987 46.987 47.248 -0.261 RESID 47 (G): H 8.318 8.318 7.772 0.546 RESID 48 (L): N 120.991 120.991 121.932 -0.941 RESID 48 (L): HA 4.489 4.489 4.068 0.421 RESID 48 (L): C 180.375 180.375 178.615 1.760 RESID 48 (L): CA 58.248 58.248 57.480 0.768 RESID 48 (L): CB 42.047 42.047 41.683 0.364 RESID 48 (L): H 7.999 7.999 7.871 0.128 RESID 49 (V): N 121.040 121.040 118.482 2.558 RESID 49 (V): HA 3.833 3.833 3.666 0.167 RESID 49 (V): C 178.016 178.016 177.951 0.065 RESID 49 (V): CA 67.217 67.217 66.775 0.442 RESID 49 (V): CB 31.940 31.940 31.887 0.053 RESID 49 (V): H 7.989 7.989 7.592 0.397 RESID 50 (L): N 119.986 119.986 119.401 0.585 RESID 50 (L): HA 4.197 4.197 4.032 0.165 RESID 50 (L): C 178.823 178.823 179.236 -0.413 RESID 50 (L): CA 58.690 58.690 58.009 0.681 RESID 50 (L): CB 41.665 41.665 41.642 0.022 RESID 50 (L): H 7.926 7.926 7.945 -0.019 RESID 51 (W): N 117.842 117.842 121.206 -3.364 RESID 51 (W): HA 4.687 4.687 4.295 0.392 RESID 51 (W): C 178.729 178.729 177.813 0.916 RESID 51 (W): CA 60.380 60.380 61.692 -1.312 RESID 51 (W): CB 29.541 29.541 29.601 -0.060 RESID 51 (W): H 8.525 8.525 8.282 0.243 RESID 52 (T): N 114.722 114.722 117.775 -3.053 RESID 52 (T): HA 4.007 4.007 3.581 0.426 RESID 52 (T): C 176.228 176.228 176.707 -0.479 RESID 52 (T): CA 67.517 67.517 67.739 -0.222 RESID 52 (T): CB 69.051 69.051 69.014 0.037 RESID 52 (T): H 8.248 8.248 8.559 -0.311 RESID 53 (V): N 123.008 123.008 121.201 1.807 RESID 53 (V): HA 3.748 3.748 3.557 0.191 RESID 53 (V): C 178.474 178.474 177.670 0.804 RESID 53 (V): CA 67.455 67.455 67.370 0.085 RESID 53 (V): CB 31.840 31.840 31.263 0.577 RESID 53 (V): H 8.634 8.634 8.593 0.041 RESID 54 (F): N 119.554 119.554 118.858 0.696 RESID 54 (F): HA 4.410 4.410 3.976 0.434 RESID 54 (F): C 179.173 179.173 177.736 1.437 RESID 54 (F): CA 61.087 61.087 62.412 -1.325 RESID 54 (F): CB 38.790 38.790 38.478 0.312 RESID 54 (F): H 8.860 8.860 7.833 1.027 RESID 55 (R): N 118.355 118.355 117.402 0.953 RESID 55 (R): HA 4.120 4.120 3.825 0.295 RESID 55 (R): C 178.719 178.719 178.537 0.182 RESID 55 (R): CA 58.976 58.976 58.681 0.295 RESID 55 (R): CB 30.078 30.078 29.799 0.279 RESID 55 (R): H 8.296 8.296 7.584 0.712 RESID 56 (K): N 119.698 119.698 121.083 -1.385 RESID 56 (K): HA 4.293 4.293 4.117 0.176 RESID 56 (K): C 178.742 178.742 178.532 0.210 RESID 56 (K): CA 59.051 59.051 59.353 -0.302 RESID 56 (K): CB 32.771 32.771 32.336 0.435 RESID 56 (K): H 8.377 8.377 8.300 0.077 RESID 57 (K): N 119.104 119.104 115.575 3.529 RESID 57 (K): HA 4.345 4.345 4.154 0.191 RESID 57 (K): C 178.311 178.311 177.740 0.571 RESID 57 (K): CA 58.132 58.132 58.105 0.027 RESID 57 (K): CB 32.690 32.690 32.765 -0.075 RESID 57 (K): H 8.610 8.610 8.183 0.427 RESID 58 (G): N 106.684 106.684 106.323 0.361 RESID 58 (G): C 174.451 174.451 176.340 -1.889 RESID 58 (G): CA 45.913 45.913 46.219 -0.306 RESID 58 (G): H 8.154 8.154 7.628 0.526 RESID 59 (H): N 116.995 116.995 119.186 -2.191 RESID 59 (H): HA 4.775 4.775 4.408 0.367 RESID 59 (H): C 174.529 174.529 175.208 -0.679 RESID 59 (H): CA 56.140 56.140 57.968 -1.828 RESID 59 (H): CB 28.627 28.627 29.761 -1.134 RESID 59 (H): H 8.106 8.106 7.835 0.271 RESID 60 (H): N 117.887 117.887 116.357 1.530 RESID 60 (H): HA 4.846 4.846 4.710 0.136 RESID 60 (H): C 174.247 174.247 173.953 0.294 RESID 60 (H): CA 55.907 55.907 54.843 1.064 RESID 60 (H): CB 29.050 29.050 30.479 -1.429 RESID 60 (H): H 8.425 8.425 7.467 0.958 RESID 61 (H): N 118.329 118.329 120.106 -1.777 RESID 61 (H): HA 4.873 4.873 4.249 0.624 RESID 61 (H): C 174.139 174.139 175.137 -0.998 RESID 61 (H): CA 55.794 55.794 56.901 -1.107 RESID 61 (H): CB 29.270 29.270 30.692 -1.422 RESID 61 (H): H 8.573 8.573 7.632 0.941 RESID 62 (H): N 118.968 118.968 117.815 1.153 RESID 62 (H): HA 4.875 4.875 4.438 0.437 RESID 62 (H): C 173.827 173.827 175.358 -1.531 RESID 62 (H): CA 55.768 55.768 57.381 -1.613 RESID 62 (H): CB 29.268 29.268 29.930 -0.662 RESID 62 (H): H 8.662 8.662 7.445 1.217 RESID 63 (H): N 118.949 118.949 118.196 0.753 RESID 63 (H): HA 4.850 4.850 4.221 0.629 RESID 63 (H): C 173.433 173.433 173.860 -0.427 RESID 63 (H): CA 55.789 55.789 54.866 0.923 RESID 63 (H): CB 29.462 29.462 28.352 1.110 RESID 63 (H): H 8.518 8.518 8.574 -0.056 N HA C CA CB H RESID 3 (E): -2.603 0.209 1.414 -0.104 -3.425 0.077 RESID 4 (G): 0.690 ----- 1.081 0.933 ----- 0.015 RESID 5 (G): -2.558 ----- 1.312 0.772 ----- 0.291 RESID 6 (D): -3.418 0.564 0.116 -0.024 -3.071 0.826 RESID 7 (F): 0.770 -0.188 -0.013 1.771 -0.885 1.433 RESID 8 (D): -3.755 0.099 -1.542 -1.087 -3.816 -0.668 RESID 9 (N): 2.120 0.523 0.503 -1.199 1.030 -0.374 RESID 10 (Y): -1.498 0.354 0.339 -0.675 -0.069 -0.480 RESID 11 (Y): -2.449 0.760 2.162 0.600 1.202 -0.267 RESID 12 (G): 4.489 ----- 1.374 -0.076 ----- 0.036 RESID 13 (A): 1.423 -0.100 0.966 0.646 -1.223 -0.036 RESID 14 (D): -2.497 0.292 -2.650 -2.149 -3.358 -0.117 RESID 15 (N): 0.632 0.535 -0.247 -1.184 0.544 -0.411 RESID 16 (Q): 7.556 0.090 1.424 1.553 0.340 0.207 RESID 17 (S): -1.345 0.061 -0.297 1.081 -0.925 0.213 RESID 18 (E): -1.115 0.593 -0.209 -1.493 -1.227 -0.056 RESID 19 (C): 4.150 0.155 -0.217 -0.137 -0.083 -0.129 RESID 20 (E): 2.219 -0.265 -0.131 2.679 -0.891 -0.168 RESID 21 (Y): -4.109 0.201 -0.065 -1.776 -0.297 -0.467 RESID 22 (T): 3.659 -0.006 0.826 1.364 0.725 -0.295 RESID 23 (D): 0.515 -0.047 -0.875 -1.179 -4.731 0.724 RESID 24 (W): -0.750 0.603 0.785 -1.298 -0.588 -0.472 RESID 25 (K): 2.515 1.693 0.060 -0.028 0.547 0.938 RESID 26 (S): 2.450 0.157 0.222 0.456 -0.488 -0.072 RESID 27 (S): -0.228 -0.100 0.108 1.826 0.616 -0.389 RESID 28 (G): -0.254 ----- 0.309 1.034 ----- 0.279 RESID 29 (A): -0.983 -0.027 0.929 0.888 0.922 -0.255 RESID 30 (L): 7.451 0.056 -0.373 -0.309 0.568 0.184 RESID 31 (I): -2.909 0.152 0.154 -2.535 2.227 -0.444 RESID 32 (P): ----- 0.163 -0.180 -0.304 0.611 ----- RESID 33 (A): -2.857 0.253 -0.188 -0.244 -0.409 -0.158 RESID 34 (I): -2.495 0.339 -1.013 0.206 0.595 -0.237 RESID 35 (Y): -0.870 0.362 -0.146 -1.312 -0.421 -0.020 RESID 36 (M): -0.512 0.288 -0.976 0.345 -0.136 -0.061 RESID 37 (L): 1.091 0.209 0.491 0.791 -0.011 0.136 RESID 38 (V): 0.787 -0.240 2.745 3.436 -1.231 0.714 RESID 39 (F): -1.533 0.018 2.809 0.935 -1.907 0.148 RESID 40 (L): 4.333 -0.041 2.875 1.179 0.842 0.386 RESID 41 (L): 3.667 0.065 2.451 1.654 -0.338 1.466 RESID 42 (G): 1.769 ----- 0.695 0.164 ----- 1.343 RESID 43 (T): -3.963 0.534 0.651 -1.662 1.812 0.136 RESID 44 (T): 2.044 -0.368 1.310 1.704 0.304 0.187 RESID 45 (G): 2.141 ----- 1.452 1.690 ----- 0.197 RESID 46 (N): -0.381 -0.178 0.054 1.460 -0.733 -0.261 RESID 47 (G): -2.499 ----- -0.931 -0.261 ----- 0.546 RESID 48 (L): -0.941 0.421 1.760 0.768 0.364 0.128 RESID 49 (V): 2.558 0.167 0.065 0.442 0.053 0.397 RESID 50 (L): 0.585 0.165 -0.413 0.681 0.022 -0.019 RESID 51 (W): -3.364 0.392 0.916 -1.312 -0.060 0.243 RESID 52 (T): -3.053 0.426 -0.479 -0.222 0.037 -0.311 RESID 53 (V): 1.807 0.191 0.804 0.085 0.577 0.041 RESID 54 (F): 0.696 0.434 1.437 -1.325 0.312 1.027 RESID 55 (R): 0.953 0.295 0.182 0.295 0.279 0.712 RESID 56 (K): -1.385 0.176 0.210 -0.302 0.435 0.077 RESID 57 (K): 3.529 0.191 0.571 0.027 -0.075 0.427 RESID 58 (G): 0.361 ----- -1.889 -0.306 ----- 0.526 RESID 59 (H): -2.191 0.367 -0.679 -1.828 -1.134 0.271 RESID 60 (H): 1.530 0.136 0.294 1.064 -1.429 0.958 RESID 61 (H): -1.777 0.624 -0.998 -1.107 -1.422 0.941 RESID 62 (H): 1.153 0.437 -1.531 -1.613 -0.662 1.217 RESID 63 (H): 0.753 0.629 -0.427 0.923 1.110 -0.056 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 61 Average Difference: -0.219 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 66 Average Difference: -0.237 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 62 Average Difference: -0.301 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 62 Average Difference: -0.103 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 54 Average Difference: 0.387 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 61 Average Difference: -0.195 +/- 0.509 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.693 -0.371 RESID 2 (E): HA 4.678 4.678 4.216 0.462 RESID 2 (E): C 175.160 175.160 176.120 -0.960 RESID 2 (E): CA 56.093 56.093 56.548 -0.455 RESID 2 (E): CB 29.175 29.175 30.181 -1.006 RESID 2 (E): H 8.641 8.641 8.291 0.350 RESID 3 (E): N 121.391 121.391 119.614 1.777 RESID 3 (E): HA 4.630 4.630 4.156 0.474 RESID 3 (E): C 176.097 176.097 175.363 0.734 RESID 3 (E): CA 56.087 56.087 56.189 -0.102 RESID 3 (E): CB 29.184 29.184 29.222 -0.038 RESID 3 (E): H 8.448 8.448 8.714 -0.266 RESID 4 (G): N 109.002 109.002 109.780 -0.778 RESID 4 (G): C 174.407 174.407 173.836 0.571 RESID 4 (G): CA 45.445 45.445 45.437 0.008 RESID 4 (G): H 8.333 8.333 8.336 -0.003 RESID 5 (G): N 107.419 107.419 109.747 -2.328 RESID 5 (G): C 173.914 173.914 172.866 1.048 RESID 5 (G): CA 45.490 45.490 44.858 0.632 RESID 5 (G): H 8.120 8.120 7.746 0.374 RESID 6 (D): N 117.918 117.918 118.947 -1.029 RESID 6 (D): HA 4.906 4.906 4.453 0.453 RESID 6 (D): C 175.114 175.114 175.508 -0.394 RESID 6 (D): CA 53.119 53.119 54.318 -1.199 RESID 6 (D): CB 37.959 37.959 40.135 -2.175 RESID 6 (D): H 8.204 8.204 8.327 -0.123 RESID 7 (F): N 119.801 119.801 119.764 0.037 RESID 7 (F): HA 4.710 4.710 4.419 0.291 RESID 7 (F): C 175.789 175.789 174.506 1.283 RESID 7 (F): CA 58.676 58.676 57.545 1.131 RESID 7 (F): CB 39.169 39.169 37.939 1.230 RESID 7 (F): H 8.072 8.072 8.496 -0.424 RESID 8 (D): N 117.963 117.963 119.324 -1.361 RESID 8 (D): HA 4.777 4.777 4.980 -0.203 RESID 8 (D): C 174.919 174.919 176.474 -1.555 RESID 8 (D): CA 53.580 53.580 54.241 -0.661 RESID 8 (D): CB 37.723 37.723 41.798 -4.075 RESID 8 (D): H 8.184 8.184 8.012 0.172 RESID 9 (N): N 117.736 117.736 120.619 -2.883 RESID 9 (N): HA 4.790 4.790 4.457 0.333 RESID 9 (N): C 174.974 174.974 176.715 -1.741 RESID 9 (N): CA 53.736 53.736 56.473 -2.737 RESID 9 (N): CB 38.570 38.570 38.578 -0.008 RESID 9 (N): H 8.080 8.080 7.823 0.257 RESID 10 (Y): N 119.580 119.580 118.710 0.870 RESID 10 (Y): HA 4.626 4.626 4.494 0.132 RESID 10 (Y): C 175.935 175.935 175.186 0.749 RESID 10 (Y): CA 58.779 58.779 58.215 0.564 RESID 10 (Y): CB 38.514 38.514 36.836 1.678 RESID 10 (Y): H 7.869 7.869 8.498 -0.629 RESID 11 (Y): N 120.254 120.254 118.972 1.282 RESID 11 (Y): HA 4.619 4.619 4.669 -0.050 RESID 11 (Y): C 176.666 176.666 175.032 1.634 RESID 11 (Y): CA 58.856 58.856 58.293 0.563 RESID 11 (Y): CB 38.488 38.488 39.252 -0.764 RESID 11 (Y): H 7.906 7.906 8.014 -0.108 RESID 12 (G): N 108.226 108.226 106.144 2.082 RESID 12 (G): C 174.314 174.314 173.197 1.117 RESID 12 (G): CA 45.780 45.780 45.529 0.251 RESID 12 (G): H 7.817 7.817 7.804 0.013 RESID 13 (A): N 122.970 122.970 122.678 0.292 RESID 13 (A): HA 4.470 4.470 4.479 -0.009 RESID 13 (A): C 178.137 178.137 178.154 -0.017 RESID 13 (A): CA 53.450 53.450 52.656 0.794 RESID 13 (A): CB 18.683 18.683 19.811 -1.128 RESID 13 (A): H 7.913 7.913 7.861 0.052 RESID 14 (D): N 116.374 116.374 119.734 -3.360 RESID 14 (D): HA 4.875 4.875 4.424 0.451 RESID 14 (D): C 175.450 175.450 177.527 -2.077 RESID 14 (D): CA 53.640 53.640 56.299 -2.659 RESID 14 (D): CB 37.862 37.862 40.971 -3.109 RESID 14 (D): H 8.348 8.348 8.606 -0.258 RESID 15 (N): N 118.423 118.423 116.648 1.775 RESID 15 (N): HA 4.870 4.870 4.600 0.270 RESID 15 (N): C 176.054 176.054 176.414 -0.360 RESID 15 (N): CA 54.428 54.428 55.783 -1.355 RESID 15 (N): CB 38.682 38.682 37.715 0.967 RESID 15 (N): H 8.272 8.272 8.618 -0.346 RESID 16 (Q): N 120.129 120.129 116.862 3.267 RESID 16 (Q): HA 4.416 4.416 4.272 0.144 RESID 16 (Q): C 177.337 177.337 177.404 -0.067 RESID 16 (Q): CA 58.256 58.256 58.945 -0.689 RESID 16 (Q): CB 28.784 28.784 28.907 -0.123 RESID 16 (Q): H 8.481 8.481 8.102 0.379 RESID 17 (S): N 115.051 115.051 117.643 -2.592 RESID 17 (S): HA 4.505 4.505 4.332 0.173 RESID 17 (S): C 175.596 175.596 176.487 -0.891 RESID 17 (S): CA 60.767 60.767 61.522 -0.755 RESID 17 (S): CB 63.325 63.325 62.317 1.008 RESID 17 (S): H 8.380 8.380 7.619 0.761 RESID 18 (E): N 120.901 120.901 119.689 1.212 RESID 18 (E): HA 4.459 4.459 4.155 0.304 RESID 18 (E): C 177.867 177.867 177.580 0.287 RESID 18 (E): CA 58.223 58.223 58.762 -0.539 RESID 18 (E): CB 28.065 28.065 29.002 -0.937 RESID 18 (E): H 8.233 8.233 8.271 -0.038 RESID 19 (C): N 118.899 118.899 117.646 1.253 RESID 19 (C): HA 4.476 4.476 4.618 -0.142 RESID 19 (C): C 175.896 175.896 175.671 0.225 RESID 19 (C): CA 61.262 61.262 59.918 1.344 RESID 19 (C): CB 27.059 27.059 30.663 -3.604 RESID 19 (C): H 8.245 8.245 7.685 0.560 RESID 20 (E): N 120.324 120.324 121.582 -1.258 RESID 20 (E): HA 4.327 4.327 4.153 0.174 RESID 20 (E): C 177.163 177.163 178.352 -1.189 RESID 20 (E): CA 58.372 58.372 58.812 -0.440 RESID 20 (E): CB 28.044 28.044 29.220 -1.176 RESID 20 (E): H 8.299 8.299 8.292 0.007 RESID 21 (Y): N 118.601 118.601 122.322 -3.721 RESID 21 (Y): HA 4.605 4.605 4.355 0.250 RESID 21 (Y): C 177.166 177.166 177.135 0.031 RESID 21 (Y): CA 60.406 60.406 62.433 -2.027 RESID 21 (Y): CB 38.478 38.478 38.462 0.016 RESID 21 (Y): H 8.165 8.165 9.013 -0.848 RESID 22 (T): N 112.362 112.362 109.984 2.378 RESID 22 (T): HA 4.203 4.203 3.879 0.324 RESID 22 (T): C 176.226 176.226 175.409 0.817 RESID 22 (T): CA 64.825 64.825 64.840 -0.015 RESID 22 (T): CB 69.471 69.471 68.024 1.447 RESID 22 (T): H 8.063 8.063 8.476 -0.413 RESID 23 (D): N 121.414 121.414 121.645 -0.231 RESID 23 (D): HA 4.743 4.743 4.687 0.056 RESID 23 (D): C 176.664 176.664 177.299 -0.635 RESID 23 (D): CA 55.159 55.159 57.568 -2.409 RESID 23 (D): CB 37.475 37.475 41.883 -4.407 RESID 23 (D): H 8.355 8.355 7.989 0.366 RESID 24 (W): N 121.858 121.858 122.637 -0.779 RESID 24 (W): HA 4.640 4.640 4.065 0.575 RESID 24 (W): C 178.311 178.311 177.727 0.584 RESID 24 (W): CA 59.644 59.644 61.036 -1.392 RESID 24 (W): CB 28.743 28.743 29.454 -0.711 RESID 24 (W): H 8.363 8.363 8.722 -0.359 RESID 25 (K): N 120.099 120.099 117.221 2.878 RESID 25 (K): HA 4.076 4.076 2.440 1.636 RESID 25 (K): C 177.946 177.946 178.075 -0.129 RESID 25 (K): CA 58.134 58.134 58.222 -0.088 RESID 25 (K): CB 32.270 32.270 31.620 0.650 RESID 25 (K): H 8.291 8.291 7.321 0.970 RESID 26 (S): N 113.558 113.558 113.133 0.425 RESID 26 (S): HA 4.541 4.541 4.286 0.255 RESID 26 (S): C 175.212 175.212 176.078 -0.866 RESID 26 (S): CA 59.813 59.813 60.221 -0.408 RESID 26 (S): CB 63.672 63.672 64.177 -0.505 RESID 26 (S): H 8.088 8.088 7.868 0.220 RESID 27 (S): N 116.456 116.456 117.551 -1.095 RESID 27 (S): HA 4.534 4.534 4.400 0.134 RESID 27 (S): C 175.216 175.216 175.740 -0.524 RESID 27 (S): CA 60.042 60.042 59.893 0.149 RESID 27 (S): CB 63.782 63.782 63.107 0.675 RESID 27 (S): H 8.025 8.025 8.479 -0.454 RESID 28 (G): N 108.769 108.769 107.677 1.092 RESID 28 (G): C 174.198 174.198 173.825 0.373 RESID 28 (G): CA 45.875 45.875 44.497 1.378 RESID 28 (G): H 8.051 8.051 7.552 0.499 RESID 29 (A): N 121.719 121.719 122.576 -0.857 RESID 29 (A): HA 4.411 4.411 4.491 -0.080 RESID 29 (A): C 177.554 177.554 176.968 0.586 RESID 29 (A): CA 53.085 53.085 52.341 0.744 RESID 29 (A): CB 18.774 18.774 18.687 0.087 RESID 29 (A): H 7.749 7.749 7.579 0.170 RESID 30 (L): N 118.220 118.220 113.565 4.655 RESID 30 (L): HA 4.546 4.546 4.682 -0.136 RESID 30 (L): C 176.978 176.978 177.679 -0.701 RESID 30 (L): CA 55.667 55.667 56.115 -0.448 RESID 30 (L): CB 42.756 42.756 42.806 -0.050 RESID 30 (L): H 7.660 7.660 7.405 0.255 RESID 31 (I): N 118.934 118.934 120.769 -1.835 RESID 31 (I): HA 4.385 4.385 4.173 0.212 RESID 31 (I): C 175.025 175.025 174.973 0.052 RESID 31 (I): CA 62.676 62.676 66.169 -3.493 RESID 31 (I): CB 37.571 37.571 35.222 2.349 RESID 31 (I): H 7.446 7.446 7.648 -0.202 RESID 32 (P): HA 4.479 4.479 4.271 0.208 RESID 32 (P): C 177.601 177.601 178.172 -0.571 RESID 32 (P): CA 65.320 65.320 65.990 -0.670 RESID 32 (P): CB 31.235 31.235 30.695 0.540 RESID 33 (A): N 118.822 118.822 121.913 -3.091 RESID 33 (A): HA 4.367 4.367 4.133 0.234 RESID 33 (A): C 179.269 179.269 179.798 -0.529 RESID 33 (A): CA 54.817 54.817 55.113 -0.296 RESID 33 (A): CB 17.892 17.892 18.343 -0.451 RESID 33 (A): H 7.293 7.293 7.507 -0.214 RESID 34 (I): N 116.953 116.953 118.973 -2.020 RESID 34 (I): HA 4.090 4.090 3.683 0.407 RESID 34 (I): C 177.061 177.061 178.464 -1.403 RESID 34 (I): CA 63.985 63.985 64.940 -0.955 RESID 34 (I): CB 38.119 38.119 37.120 0.999 RESID 34 (I): H 7.766 7.766 7.698 0.068 RESID 35 (Y): N 118.432 118.432 119.674 -1.242 RESID 35 (Y): HA 4.368 4.368 4.078 0.290 RESID 35 (Y): C 178.052 178.052 178.585 -0.533 RESID 35 (Y): CA 61.122 61.122 62.461 -1.339 RESID 35 (Y): CB 37.936 37.936 38.410 -0.474 RESID 35 (Y): H 7.988 7.988 7.969 0.019 RESID 36 (M): N 117.042 117.042 117.569 -0.527 RESID 36 (M): HA 4.534 4.534 4.186 0.348 RESID 36 (M): C 177.734 177.734 178.837 -1.103 RESID 36 (M): CA 58.272 58.272 57.858 0.414 RESID 36 (M): CB 31.979 31.979 32.080 -0.101 RESID 36 (M): H 7.934 7.934 8.499 -0.565 RESID 37 (L): N 120.539 120.539 120.179 0.360 RESID 37 (L): HA 4.343 4.343 4.081 0.262 RESID 37 (L): C 178.746 178.746 178.602 0.144 RESID 37 (L): CA 58.712 58.712 58.369 0.343 RESID 37 (L): CB 42.038 42.038 42.113 -0.075 RESID 37 (L): H 8.013 8.013 8.436 -0.423 RESID 38 (V): N 117.729 117.729 116.502 1.227 RESID 38 (V): HA 3.777 3.777 3.935 -0.158 RESID 38 (V): C 179.009 179.009 176.336 2.673 RESID 38 (V): CA 67.199 67.199 64.480 2.719 RESID 38 (V): CB 31.665 31.665 32.117 -0.452 RESID 38 (V): H 8.360 8.360 7.802 0.558 RESID 39 (F): N 120.549 120.549 122.217 -1.668 RESID 39 (F): HA 4.425 4.425 4.476 -0.051 RESID 39 (F): C 179.129 179.129 177.330 1.799 RESID 39 (F): CA 61.522 61.522 61.431 0.091 RESID 39 (F): CB 39.103 39.103 40.993 -1.890 RESID 39 (F): H 8.225 8.225 8.195 0.030 RESID 40 (L): N 122.778 122.778 116.063 6.715 RESID 40 (L): HA 4.167 4.167 4.468 -0.301 RESID 40 (L): C 180.673 180.673 177.979 2.694 RESID 40 (L): CA 58.638 58.638 57.476 1.162 RESID 40 (L): CB 42.164 42.164 41.307 0.857 RESID 40 (L): H 8.874 8.874 8.554 0.320 RESID 41 (L): N 122.144 122.144 116.937 5.207 RESID 41 (L): HA 4.236 4.236 4.514 -0.278 RESID 41 (L): C 180.709 180.709 177.657 3.052 RESID 41 (L): CA 58.470 58.470 55.371 3.099 RESID 41 (L): CB 41.778 41.778 42.698 -0.920 RESID 41 (L): H 9.193 9.193 7.777 1.416 RESID 42 (G): N 107.124 107.124 105.787 1.337 RESID 42 (G): C 176.537 176.537 174.525 2.012 RESID 42 (G): CA 46.733 46.733 45.737 0.996 RESID 42 (G): H 8.755 8.755 7.724 1.031 RESID 43 (T): N 113.411 113.411 114.253 -0.842 RESID 43 (T): HA 4.299 4.299 4.427 -0.128 RESID 43 (T): C 176.797 176.797 173.619 3.178 RESID 43 (T): CA 64.990 64.990 60.787 4.203 RESID 43 (T): CB 69.731 69.731 69.269 0.462 RESID 43 (T): H 8.179 8.179 7.771 0.408 RESID 44 (T): N 114.667 114.667 115.769 -1.102 RESID 44 (T): HA 4.366 4.366 4.445 -0.079 RESID 44 (T): C 176.375 176.375 175.392 0.983 RESID 44 (T): CA 64.833 64.833 63.738 1.095 RESID 44 (T): CB 69.988 69.988 70.392 -0.404 RESID 44 (T): H 8.026 8.026 7.754 0.272 RESID 45 (G): N 109.336 109.336 109.771 -0.435 RESID 45 (G): C 174.924 174.924 174.939 -0.015 RESID 45 (G): CA 46.727 46.727 45.073 1.654 RESID 45 (G): H 8.261 8.261 8.424 -0.163 RESID 46 (N): N 117.547 117.547 118.978 -1.431 RESID 46 (N): HA 4.739 4.739 4.472 0.267 RESID 46 (N): C 176.815 176.815 177.012 -0.197 RESID 46 (N): CA 55.350 55.350 54.954 0.396 RESID 46 (N): CB 38.493 38.493 37.608 0.885 RESID 46 (N): H 8.083 8.083 7.962 0.121 RESID 47 (G): N 106.960 106.960 108.553 -1.593 RESID 47 (G): C 175.001 175.001 175.808 -0.807 RESID 47 (G): CA 46.987 46.987 46.407 0.580 RESID 47 (G): H 8.318 8.318 8.142 0.176 RESID 48 (L): N 120.991 120.991 122.133 -1.142 RESID 48 (L): HA 4.489 4.489 4.072 0.417 RESID 48 (L): C 180.375 180.375 178.648 1.727 RESID 48 (L): CA 58.248 58.248 57.553 0.695 RESID 48 (L): CB 42.047 42.047 41.920 0.127 RESID 48 (L): H 7.999 7.999 7.554 0.445 RESID 49 (V): N 121.040 121.040 119.210 1.830 RESID 49 (V): HA 3.833 3.833 3.697 0.136 RESID 49 (V): C 178.016 178.016 177.936 0.080 RESID 49 (V): CA 67.217 67.217 66.783 0.434 RESID 49 (V): CB 31.940 31.940 31.492 0.448 RESID 49 (V): H 7.989 7.989 7.485 0.504 RESID 50 (L): N 119.986 119.986 119.391 0.595 RESID 50 (L): HA 4.197 4.197 3.929 0.268 RESID 50 (L): C 178.823 178.823 179.259 -0.436 RESID 50 (L): CA 58.690 58.690 57.890 0.800 RESID 50 (L): CB 41.665 41.665 41.419 0.246 RESID 50 (L): H 7.926 7.926 7.743 0.183 RESID 51 (W): N 117.842 117.842 120.767 -2.925 RESID 51 (W): HA 4.687 4.687 4.330 0.357 RESID 51 (W): C 178.729 178.729 178.331 0.398 RESID 51 (W): CA 60.380 60.380 60.944 -0.564 RESID 51 (W): CB 29.541 29.541 29.938 -0.397 RESID 51 (W): H 8.525 8.525 7.995 0.530 RESID 52 (T): N 114.722 114.722 117.769 -3.047 RESID 52 (T): HA 4.007 4.007 3.642 0.365 RESID 52 (T): C 176.228 176.228 177.001 -0.773 RESID 52 (T): CA 67.517 67.517 67.520 -0.003 RESID 52 (T): CB 69.051 69.051 69.097 -0.046 RESID 52 (T): H 8.248 8.248 8.624 -0.376 RESID 53 (V): N 123.008 123.008 122.293 0.715 RESID 53 (V): HA 3.748 3.748 3.614 0.134 RESID 53 (V): C 178.474 178.474 177.039 1.435 RESID 53 (V): CA 67.455 67.455 66.895 0.560 RESID 53 (V): CB 31.840 31.840 31.873 -0.033 RESID 53 (V): H 8.634 8.634 8.848 -0.214 RESID 54 (F): N 119.554 119.554 117.295 2.259 RESID 54 (F): HA 4.410 4.410 4.131 0.279 RESID 54 (F): C 179.173 179.173 176.907 2.266 RESID 54 (F): CA 61.087 61.087 61.114 -0.027 RESID 54 (F): CB 38.790 38.790 38.438 0.352 RESID 54 (F): H 8.860 8.860 7.784 1.076 RESID 55 (R): N 118.355 118.355 116.571 1.784 RESID 55 (R): HA 4.120 4.120 4.211 -0.091 RESID 55 (R): C 178.719 178.719 176.449 2.270 RESID 55 (R): CA 58.976 58.976 56.861 2.115 RESID 55 (R): CB 30.078 30.078 30.375 -0.297 RESID 55 (R): H 8.296 8.296 7.458 0.838 RESID 56 (K): N 119.698 119.698 116.880 2.818 RESID 56 (K): HA 4.293 4.293 4.481 -0.188 RESID 56 (K): C 178.742 178.742 177.616 1.126 RESID 56 (K): CA 59.051 59.051 57.477 1.574 RESID 56 (K): CB 32.771 32.771 33.751 -0.980 RESID 56 (K): H 8.377 8.377 8.215 0.162 RESID 57 (K): N 119.104 119.104 120.047 -0.943 RESID 57 (K): HA 4.345 4.345 4.303 0.042 RESID 57 (K): C 178.311 178.311 177.572 0.739 RESID 57 (K): CA 58.132 58.132 57.459 0.673 RESID 57 (K): CB 32.690 32.690 32.951 -0.261 RESID 57 (K): H 8.610 8.610 8.522 0.088 RESID 58 (G): N 106.684 106.684 105.849 0.835 RESID 58 (G): C 174.451 174.451 175.449 -0.998 RESID 58 (G): CA 45.913 45.913 46.594 -0.681 RESID 58 (G): H 8.154 8.154 7.516 0.638 RESID 59 (H): N 116.995 116.995 118.930 -1.935 RESID 59 (H): HA 4.775 4.775 4.329 0.446 RESID 59 (H): C 174.529 174.529 175.266 -0.737 RESID 59 (H): CA 56.140 56.140 57.168 -1.028 RESID 59 (H): CB 28.627 28.627 29.561 -0.934 RESID 59 (H): H 8.106 8.106 8.248 -0.142 RESID 60 (H): N 117.887 117.887 118.238 -0.351 RESID 60 (H): HA 4.846 4.846 4.486 0.360 RESID 60 (H): C 174.247 174.247 174.448 -0.201 RESID 60 (H): CA 55.907 55.907 54.831 1.075 RESID 60 (H): CB 29.050 29.050 30.182 -1.132 RESID 60 (H): H 8.425 8.425 7.133 1.292 RESID 61 (H): N 118.329 118.329 126.818 -8.489 RESID 61 (H): HA 4.873 4.873 4.636 0.237 RESID 61 (H): C 174.139 174.139 175.267 -1.128 RESID 61 (H): CA 55.794 55.794 56.238 -0.444 RESID 61 (H): CB 29.270 29.270 28.942 0.328 RESID 61 (H): H 8.573 8.573 8.984 -0.411 RESID 62 (H): N 118.968 118.968 118.760 0.208 RESID 62 (H): HA 4.875 4.875 4.120 0.755 RESID 62 (H): C 173.827 173.827 176.433 -2.606 RESID 62 (H): CA 55.768 55.768 59.646 -3.878 RESID 62 (H): CB 29.268 29.268 28.293 0.975 RESID 62 (H): H 8.662 8.662 8.569 0.093 RESID 63 (H): N 118.949 118.949 122.048 -3.099 RESID 63 (H): HA 4.850 4.850 4.599 0.251 RESID 63 (H): C 173.433 173.433 175.440 -2.007 RESID 63 (H): CA 55.789 55.789 54.832 0.957 RESID 63 (H): CB 29.462 29.462 28.451 1.011 RESID 63 (H): H 8.518 8.518 8.231 0.287 N HA C CA CB H RESID 3 (E): 1.777 0.474 0.734 -0.102 -0.038 -0.266 RESID 4 (G): -0.778 ----- 0.571 0.008 ----- -0.003 RESID 5 (G): -2.328 ----- 1.048 0.632 ----- 0.374 RESID 6 (D): -1.029 0.453 -0.394 -1.199 -2.175 -0.123 RESID 7 (F): 0.037 0.291 1.283 1.131 1.230 -0.424 RESID 8 (D): -1.361 -0.203 -1.555 -0.661 -4.075 0.172 RESID 9 (N): -2.883 0.333 -1.741 -2.737 -0.008 0.257 RESID 10 (Y): 0.870 0.132 0.749 0.564 1.678 -0.629 RESID 11 (Y): 1.282 -0.050 1.634 0.563 -0.764 -0.108 RESID 12 (G): 2.082 ----- 1.117 0.251 ----- 0.013 RESID 13 (A): 0.292 -0.009 -0.017 0.794 -1.128 0.052 RESID 14 (D): -3.360 0.451 -2.077 -2.659 -3.109 -0.258 RESID 15 (N): 1.775 0.270 -0.360 -1.355 0.967 -0.346 RESID 16 (Q): 3.267 0.144 -0.067 -0.689 -0.123 0.379 RESID 17 (S): -2.592 0.173 -0.891 -0.755 1.008 0.761 RESID 18 (E): 1.212 0.304 0.287 -0.539 -0.937 -0.038 RESID 19 (C): 1.253 -0.142 0.225 1.344 -3.604 0.560 RESID 20 (E): -1.258 0.174 -1.189 -0.440 -1.176 0.007 RESID 21 (Y): -3.721 0.250 0.031 -2.027 0.016 -0.848 RESID 22 (T): 2.378 0.324 0.817 -0.015 1.447 -0.413 RESID 23 (D): -0.231 0.056 -0.635 -2.409 -4.407 0.366 RESID 24 (W): -0.779 0.575 0.584 -1.392 -0.711 -0.359 RESID 25 (K): 2.878 1.636 -0.129 -0.088 0.650 0.970 RESID 26 (S): 0.425 0.255 -0.866 -0.408 -0.505 0.220 RESID 27 (S): -1.095 0.134 -0.524 0.149 0.675 -0.454 RESID 28 (G): 1.092 ----- 0.373 1.378 ----- 0.499 RESID 29 (A): -0.857 -0.080 0.586 0.744 0.087 0.170 RESID 30 (L): 4.655 -0.136 -0.701 -0.448 -0.050 0.255 RESID 31 (I): -1.835 0.212 0.052 -3.493 2.349 -0.202 RESID 32 (P): ----- 0.208 -0.571 -0.670 0.540 ----- RESID 33 (A): -3.091 0.234 -0.529 -0.296 -0.451 -0.214 RESID 34 (I): -2.020 0.407 -1.403 -0.955 0.999 0.068 RESID 35 (Y): -1.242 0.290 -0.533 -1.339 -0.474 0.019 RESID 36 (M): -0.527 0.348 -1.103 0.414 -0.101 -0.565 RESID 37 (L): 0.360 0.262 0.144 0.343 -0.075 -0.423 RESID 38 (V): 1.227 -0.158 2.673 2.719 -0.452 0.558 RESID 39 (F): -1.668 -0.051 1.799 0.091 -1.890 0.030 RESID 40 (L): 6.715 -0.301 2.694 1.162 0.857 0.320 RESID 41 (L): 5.207 -0.278 3.052 3.099 -0.920 1.416 RESID 42 (G): 1.337 ----- 2.012 0.996 ----- 1.031 RESID 43 (T): -0.842 -0.128 3.178 4.203 0.462 0.408 RESID 44 (T): -1.102 -0.079 0.983 1.095 -0.404 0.272 RESID 45 (G): -0.435 ----- -0.015 1.654 ----- -0.163 RESID 46 (N): -1.431 0.267 -0.197 0.396 0.885 0.121 RESID 47 (G): -1.593 ----- -0.807 0.580 ----- 0.176 RESID 48 (L): -1.142 0.417 1.727 0.695 0.127 0.445 RESID 49 (V): 1.830 0.136 0.080 0.434 0.448 0.504 RESID 50 (L): 0.595 0.268 -0.436 0.800 0.246 0.183 RESID 51 (W): -2.925 0.357 0.398 -0.564 -0.397 0.530 RESID 52 (T): -3.047 0.365 -0.773 -0.003 -0.046 -0.376 RESID 53 (V): 0.715 0.134 1.435 0.560 -0.033 -0.214 RESID 54 (F): 2.259 0.279 2.266 -0.027 0.352 1.076 RESID 55 (R): 1.784 -0.091 2.270 2.115 -0.297 0.838 RESID 56 (K): 2.818 -0.188 1.126 1.574 -0.980 0.162 RESID 57 (K): -0.943 0.042 0.739 0.673 -0.261 0.088 RESID 58 (G): 0.835 ----- -0.998 -0.681 ----- 0.638 RESID 59 (H): -1.935 0.446 -0.737 -1.028 -0.934 -0.142 RESID 60 (H): -0.351 0.360 -0.201 1.075 -1.132 1.292 RESID 61 (H): -8.489 0.237 -1.128 -0.444 0.328 -0.411 RESID 62 (H): 0.208 0.755 -2.606 -3.878 0.975 0.093 RESID 63 (H): -3.099 0.251 -2.007 0.957 1.011 0.287 DATA CS_STAT_INFO N RMS: 2.388 ppm Count: 61 Average Difference: 0.151 +/- 2.403 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 66 Average Difference: -0.208 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 62 Average Difference: -0.170 +/- 1.291 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 62 Average Difference: -0.023 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 54 Average Difference: 0.284 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 61 Average Difference: -0.147 +/- 0.469 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.310 1.012 RESID 2 (E): HA 4.678 4.678 4.005 0.673 RESID 2 (E): C 175.160 175.160 175.270 -0.110 RESID 2 (E): CA 56.093 56.093 57.200 -1.107 RESID 2 (E): CB 29.175 29.175 28.215 0.960 RESID 2 (E): H 8.641 8.641 8.503 0.138 RESID 3 (E): N 121.391 121.391 115.796 5.595 RESID 3 (E): HA 4.630 4.630 4.095 0.535 RESID 3 (E): C 176.097 176.097 175.400 0.697 RESID 3 (E): CA 56.087 56.087 56.591 -0.504 RESID 3 (E): CB 29.184 29.184 28.912 0.272 RESID 3 (E): H 8.448 8.448 8.368 0.080 RESID 4 (G): N 109.002 109.002 107.405 1.597 RESID 4 (G): C 174.407 174.407 173.842 0.565 RESID 4 (G): CA 45.445 45.445 45.008 0.437 RESID 4 (G): H 8.333 8.333 8.059 0.274 RESID 5 (G): N 107.419 107.419 108.519 -1.100 RESID 5 (G): C 173.914 173.914 173.277 0.637 RESID 5 (G): CA 45.490 45.490 44.714 0.776 RESID 5 (G): H 8.120 8.120 8.101 0.019 RESID 6 (D): N 117.918 117.918 123.948 -6.030 RESID 6 (D): HA 4.906 4.906 3.958 0.948 RESID 6 (D): C 175.114 175.114 174.684 0.430 RESID 6 (D): CA 53.119 53.119 52.948 0.171 RESID 6 (D): CB 37.959 37.959 41.944 -3.985 RESID 6 (D): H 8.204 8.204 8.170 0.034 RESID 7 (F): N 119.801 119.801 116.624 3.177 RESID 7 (F): HA 4.710 4.710 4.174 0.536 RESID 7 (F): C 175.789 175.789 175.222 0.567 RESID 7 (F): CA 58.676 58.676 57.928 0.748 RESID 7 (F): CB 39.169 39.169 35.745 3.424 RESID 7 (F): H 8.072 8.072 8.040 0.032 RESID 8 (D): N 117.963 117.963 117.733 0.230 RESID 8 (D): HA 4.777 4.777 4.778 -0.001 RESID 8 (D): C 174.919 174.919 174.956 -0.037 RESID 8 (D): CA 53.580 53.580 53.476 0.104 RESID 8 (D): CB 37.723 37.723 41.914 -4.191 RESID 8 (D): H 8.184 8.184 8.578 -0.394 RESID 9 (N): N 117.736 117.736 117.771 -0.035 RESID 9 (N): HA 4.790 4.790 4.470 0.320 RESID 9 (N): C 174.974 174.974 175.797 -0.823 RESID 9 (N): CA 53.736 53.736 54.029 -0.293 RESID 9 (N): CB 38.570 38.570 38.729 -0.159 RESID 9 (N): H 8.080 8.080 7.725 0.355 RESID 10 (Y): N 119.580 119.580 117.917 1.663 RESID 10 (Y): HA 4.626 4.626 4.136 0.490 RESID 10 (Y): C 175.935 175.935 174.880 1.055 RESID 10 (Y): CA 58.779 58.779 59.535 -0.756 RESID 10 (Y): CB 38.514 38.514 38.640 -0.126 RESID 10 (Y): H 7.869 7.869 8.400 -0.531 RESID 11 (Y): N 120.254 120.254 122.245 -1.991 RESID 11 (Y): HA 4.619 4.619 4.008 0.611 RESID 11 (Y): C 176.666 176.666 174.431 2.235 RESID 11 (Y): CA 58.856 58.856 58.989 -0.133 RESID 11 (Y): CB 38.488 38.488 37.197 1.291 RESID 11 (Y): H 7.906 7.906 8.104 -0.198 RESID 12 (G): N 108.226 108.226 105.416 2.810 RESID 12 (G): C 174.314 174.314 173.123 1.191 RESID 12 (G): CA 45.780 45.780 45.332 0.448 RESID 12 (G): H 7.817 7.817 7.928 -0.111 RESID 13 (A): N 122.970 122.970 121.681 1.289 RESID 13 (A): HA 4.470 4.470 4.877 -0.407 RESID 13 (A): C 178.137 178.137 177.054 1.083 RESID 13 (A): CA 53.450 53.450 52.114 1.336 RESID 13 (A): CB 18.683 18.683 20.007 -1.324 RESID 13 (A): H 7.913 7.913 7.789 0.124 RESID 14 (D): N 116.374 116.374 117.167 -0.793 RESID 14 (D): HA 4.875 4.875 4.597 0.278 RESID 14 (D): C 175.450 175.450 177.640 -2.190 RESID 14 (D): CA 53.640 53.640 54.702 -1.062 RESID 14 (D): CB 37.862 37.862 40.696 -2.834 RESID 14 (D): H 8.348 8.348 8.247 0.101 RESID 15 (N): N 118.423 118.423 118.692 -0.269 RESID 15 (N): HA 4.870 4.870 4.352 0.518 RESID 15 (N): C 176.054 176.054 175.579 0.475 RESID 15 (N): CA 54.428 54.428 55.511 -1.083 RESID 15 (N): CB 38.682 38.682 38.413 0.269 RESID 15 (N): H 8.272 8.272 8.524 -0.252 RESID 16 (Q): N 120.129 120.129 113.162 6.967 RESID 16 (Q): HA 4.416 4.416 4.433 -0.017 RESID 16 (Q): C 177.337 177.337 175.694 1.643 RESID 16 (Q): CA 58.256 58.256 56.707 1.549 RESID 16 (Q): CB 28.784 28.784 29.017 -0.233 RESID 16 (Q): H 8.481 8.481 8.210 0.271 RESID 17 (S): N 115.051 115.051 116.412 -1.361 RESID 17 (S): HA 4.505 4.505 4.524 -0.019 RESID 17 (S): C 175.596 175.596 176.263 -0.667 RESID 17 (S): CA 60.767 60.767 60.295 0.472 RESID 17 (S): CB 63.325 63.325 65.355 -2.030 RESID 17 (S): H 8.380 8.380 8.099 0.281 RESID 18 (E): N 120.901 120.901 122.419 -1.518 RESID 18 (E): HA 4.459 4.459 4.072 0.387 RESID 18 (E): C 177.867 177.867 178.436 -0.569 RESID 18 (E): CA 58.223 58.223 59.280 -1.057 RESID 18 (E): CB 28.065 28.065 29.372 -1.307 RESID 18 (E): H 8.233 8.233 8.121 0.112 RESID 19 (C): N 118.899 118.899 114.180 4.719 RESID 19 (C): HA 4.476 4.476 4.476 0.000 RESID 19 (C): C 175.896 175.896 176.231 -0.335 RESID 19 (C): CA 61.262 61.262 61.306 -0.044 RESID 19 (C): CB 27.059 27.059 28.341 -1.282 RESID 19 (C): H 8.245 8.245 8.085 0.160 RESID 20 (E): N 120.324 120.324 121.773 -1.449 RESID 20 (E): HA 4.327 4.327 4.200 0.127 RESID 20 (E): C 177.163 177.163 177.769 -0.606 RESID 20 (E): CA 58.372 58.372 58.227 0.145 RESID 20 (E): CB 28.044 28.044 29.446 -1.402 RESID 20 (E): H 8.299 8.299 8.332 -0.033 RESID 21 (Y): N 118.601 118.601 121.344 -2.743 RESID 21 (Y): HA 4.605 4.605 4.318 0.287 RESID 21 (Y): C 177.166 177.166 177.142 0.024 RESID 21 (Y): CA 60.406 60.406 62.012 -1.606 RESID 21 (Y): CB 38.478 38.478 38.706 -0.229 RESID 21 (Y): H 8.165 8.165 9.025 -0.860 RESID 22 (T): N 112.362 112.362 109.346 3.016 RESID 22 (T): HA 4.203 4.203 4.140 0.063 RESID 22 (T): C 176.226 176.226 175.033 1.193 RESID 22 (T): CA 64.825 64.825 64.388 0.438 RESID 22 (T): CB 69.471 69.471 68.301 1.170 RESID 22 (T): H 8.063 8.063 8.274 -0.211 RESID 23 (D): N 121.414 121.414 122.858 -1.444 RESID 23 (D): HA 4.743 4.743 4.701 0.042 RESID 23 (D): C 176.664 176.664 177.161 -0.497 RESID 23 (D): CA 55.159 55.159 57.349 -2.191 RESID 23 (D): CB 37.475 37.475 42.071 -4.596 RESID 23 (D): H 8.355 8.355 8.257 0.098 RESID 24 (W): N 121.858 121.858 123.190 -1.332 RESID 24 (W): HA 4.640 4.640 4.120 0.520 RESID 24 (W): C 178.311 178.311 177.217 1.094 RESID 24 (W): CA 59.644 59.644 61.425 -1.781 RESID 24 (W): CB 28.743 28.743 29.367 -0.624 RESID 24 (W): H 8.363 8.363 8.891 -0.528 RESID 25 (K): N 120.099 120.099 117.450 2.649 RESID 25 (K): HA 4.076 4.076 2.408 1.668 RESID 25 (K): C 177.946 177.946 177.598 0.348 RESID 25 (K): CA 58.134 58.134 57.945 0.189 RESID 25 (K): CB 32.270 32.270 31.545 0.725 RESID 25 (K): H 8.291 8.291 7.325 0.966 RESID 26 (S): N 113.558 113.558 113.572 -0.014 RESID 26 (S): HA 4.541 4.541 4.332 0.209 RESID 26 (S): C 175.212 175.212 175.301 -0.089 RESID 26 (S): CA 59.813 59.813 60.683 -0.870 RESID 26 (S): CB 63.672 63.672 64.448 -0.776 RESID 26 (S): H 8.088 8.088 7.476 0.612 RESID 27 (S): N 116.456 116.456 115.984 0.472 RESID 27 (S): HA 4.534 4.534 4.539 -0.005 RESID 27 (S): C 175.216 175.216 174.760 0.456 RESID 27 (S): CA 60.042 60.042 58.829 1.213 RESID 27 (S): CB 63.782 63.782 62.762 1.020 RESID 27 (S): H 8.025 8.025 8.485 -0.460 RESID 28 (G): N 108.769 108.769 108.419 0.350 RESID 28 (G): C 174.198 174.198 172.898 1.300 RESID 28 (G): CA 45.875 45.875 45.036 0.839 RESID 28 (G): H 8.051 8.051 7.954 0.097 RESID 29 (A): N 121.719 121.719 122.344 -0.625 RESID 29 (A): HA 4.411 4.411 4.400 0.011 RESID 29 (A): C 177.554 177.554 177.326 0.228 RESID 29 (A): CA 53.085 53.085 53.777 -0.692 RESID 29 (A): CB 18.774 18.774 18.893 -0.119 RESID 29 (A): H 7.749 7.749 7.677 0.072 RESID 30 (L): N 118.220 118.220 112.358 5.862 RESID 30 (L): HA 4.546 4.546 4.504 0.042 RESID 30 (L): C 176.978 176.978 177.741 -0.763 RESID 30 (L): CA 55.667 55.667 55.746 -0.079 RESID 30 (L): CB 42.756 42.756 42.483 0.273 RESID 30 (L): H 7.660 7.660 7.607 0.053 RESID 31 (I): N 118.934 118.934 120.648 -1.714 RESID 31 (I): HA 4.385 4.385 4.286 0.099 RESID 31 (I): C 175.025 175.025 175.339 -0.314 RESID 31 (I): CA 62.676 62.676 62.022 0.654 RESID 31 (I): CB 37.571 37.571 34.789 2.782 RESID 31 (I): H 7.446 7.446 8.137 -0.691 RESID 32 (P): HA 4.479 4.479 4.316 0.163 RESID 32 (P): C 177.601 177.601 178.468 -0.867 RESID 32 (P): CA 65.320 65.320 65.694 -0.374 RESID 32 (P): CB 31.235 31.235 30.860 0.376 RESID 33 (A): N 118.822 118.822 121.938 -3.116 RESID 33 (A): HA 4.367 4.367 4.133 0.234 RESID 33 (A): C 179.269 179.269 179.889 -0.620 RESID 33 (A): CA 54.817 54.817 55.023 -0.206 RESID 33 (A): CB 17.892 17.892 18.292 -0.400 RESID 33 (A): H 7.293 7.293 8.216 -0.923 RESID 34 (I): N 116.953 116.953 118.936 -1.983 RESID 34 (I): HA 4.090 4.090 3.652 0.438 RESID 34 (I): C 177.061 177.061 178.429 -1.368 RESID 34 (I): CA 63.985 63.985 64.931 -0.946 RESID 34 (I): CB 38.119 38.119 37.089 1.030 RESID 34 (I): H 7.766 7.766 8.034 -0.268 RESID 35 (Y): N 118.432 118.432 119.420 -0.988 RESID 35 (Y): HA 4.368 4.368 4.042 0.326 RESID 35 (Y): C 178.052 178.052 178.335 -0.283 RESID 35 (Y): CA 61.122 61.122 62.466 -1.344 RESID 35 (Y): CB 37.936 37.936 38.264 -0.327 RESID 35 (Y): H 7.988 7.988 7.680 0.308 RESID 36 (M): N 117.042 117.042 118.098 -1.056 RESID 36 (M): HA 4.534 4.534 4.187 0.347 RESID 36 (M): C 177.734 177.734 178.481 -0.747 RESID 36 (M): CA 58.272 58.272 57.929 0.343 RESID 36 (M): CB 31.979 31.979 32.079 -0.100 RESID 36 (M): H 7.934 7.934 8.729 -0.795 RESID 37 (L): N 120.539 120.539 120.088 0.451 RESID 37 (L): HA 4.343 4.343 4.045 0.298 RESID 37 (L): C 178.746 178.746 178.534 0.212 RESID 37 (L): CA 58.712 58.712 58.206 0.506 RESID 37 (L): CB 42.038 42.038 42.120 -0.082 RESID 37 (L): H 8.013 8.013 8.513 -0.500 RESID 38 (V): N 117.729 117.729 116.495 1.234 RESID 38 (V): HA 3.777 3.777 3.850 -0.073 RESID 38 (V): C 179.009 179.009 176.390 2.619 RESID 38 (V): CA 67.199 67.199 64.490 2.709 RESID 38 (V): CB 31.665 31.665 32.267 -0.602 RESID 38 (V): H 8.360 8.360 7.751 0.609 RESID 39 (F): N 120.549 120.549 121.840 -1.291 RESID 39 (F): HA 4.425 4.425 4.374 0.051 RESID 39 (F): C 179.129 179.129 176.870 2.259 RESID 39 (F): CA 61.522 61.522 61.051 0.471 RESID 39 (F): CB 39.103 39.103 40.803 -1.700 RESID 39 (F): H 8.225 8.225 8.133 0.092 RESID 40 (L): N 122.778 122.778 113.556 9.222 RESID 40 (L): HA 4.167 4.167 4.408 -0.241 RESID 40 (L): C 180.673 180.673 177.028 3.645 RESID 40 (L): CA 58.638 58.638 56.461 2.177 RESID 40 (L): CB 42.164 42.164 41.711 0.453 RESID 40 (L): H 8.874 8.874 8.194 0.680 RESID 41 (L): N 122.144 122.144 116.932 5.212 RESID 41 (L): HA 4.236 4.236 4.569 -0.333 RESID 41 (L): C 180.709 180.709 177.330 3.379 RESID 41 (L): CA 58.470 58.470 54.744 3.726 RESID 41 (L): CB 41.778 41.778 43.072 -1.294 RESID 41 (L): H 9.193 9.193 7.536 1.657 RESID 42 (G): N 107.124 107.124 106.243 0.881 RESID 42 (G): C 176.537 176.537 174.424 2.113 RESID 42 (G): CA 46.733 46.733 45.513 1.220 RESID 42 (G): H 8.755 8.755 7.311 1.444 RESID 43 (T): N 113.411 113.411 113.517 -0.106 RESID 43 (T): HA 4.299 4.299 4.361 -0.062 RESID 43 (T): C 176.797 176.797 173.952 2.845 RESID 43 (T): CA 64.990 64.990 61.776 3.214 RESID 43 (T): CB 69.731 69.731 69.143 0.588 RESID 43 (T): H 8.179 8.179 7.570 0.609 RESID 44 (T): N 114.667 114.667 116.214 -1.547 RESID 44 (T): HA 4.366 4.366 4.431 -0.065 RESID 44 (T): C 176.375 176.375 175.430 0.945 RESID 44 (T): CA 64.833 64.833 63.833 1.000 RESID 44 (T): CB 69.988 69.988 69.906 0.082 RESID 44 (T): H 8.026 8.026 7.898 0.128 RESID 45 (G): N 109.336 109.336 109.113 0.223 RESID 45 (G): C 174.924 174.924 174.733 0.191 RESID 45 (G): CA 46.727 46.727 44.573 2.154 RESID 45 (G): H 8.261 8.261 8.598 -0.337 RESID 46 (N): N 117.547 117.547 118.078 -0.531 RESID 46 (N): HA 4.739 4.739 4.752 -0.013 RESID 46 (N): C 176.815 176.815 176.296 0.519 RESID 46 (N): CA 55.350 55.350 55.035 0.315 RESID 46 (N): CB 38.493 38.493 39.289 -0.796 RESID 46 (N): H 8.083 8.083 8.013 0.070 RESID 47 (G): N 106.960 106.960 109.364 -2.404 RESID 47 (G): C 175.001 175.001 176.034 -1.033 RESID 47 (G): CA 46.987 46.987 46.140 0.847 RESID 47 (G): H 8.318 8.318 8.289 0.029 RESID 48 (L): N 120.991 120.991 122.373 -1.382 RESID 48 (L): HA 4.489 4.489 4.077 0.412 RESID 48 (L): C 180.375 180.375 178.516 1.859 RESID 48 (L): CA 58.248 58.248 57.468 0.781 RESID 48 (L): CB 42.047 42.047 41.825 0.222 RESID 48 (L): H 7.999 7.999 7.663 0.336 RESID 49 (V): N 121.040 121.040 118.156 2.884 RESID 49 (V): HA 3.833 3.833 3.661 0.172 RESID 49 (V): C 178.016 178.016 177.886 0.130 RESID 49 (V): CA 67.217 67.217 66.729 0.488 RESID 49 (V): CB 31.940 31.940 31.858 0.082 RESID 49 (V): H 7.989 7.989 7.708 0.281 RESID 50 (L): N 119.986 119.986 118.864 1.122 RESID 50 (L): HA 4.197 4.197 3.924 0.273 RESID 50 (L): C 178.823 178.823 179.276 -0.453 RESID 50 (L): CA 58.690 58.690 57.504 1.186 RESID 50 (L): CB 41.665 41.665 41.276 0.389 RESID 50 (L): H 7.926 7.926 7.603 0.323 RESID 51 (W): N 117.842 117.842 121.205 -3.363 RESID 51 (W): HA 4.687 4.687 4.376 0.311 RESID 51 (W): C 178.729 178.729 178.350 0.379 RESID 51 (W): CA 60.380 60.380 60.938 -0.558 RESID 51 (W): CB 29.541 29.541 29.940 -0.399 RESID 51 (W): H 8.525 8.525 8.126 0.399 RESID 52 (T): N 114.722 114.722 117.911 -3.189 RESID 52 (T): HA 4.007 4.007 3.625 0.382 RESID 52 (T): C 176.228 176.228 176.992 -0.764 RESID 52 (T): CA 67.517 67.517 67.585 -0.068 RESID 52 (T): CB 69.051 69.051 69.079 -0.028 RESID 52 (T): H 8.248 8.248 8.667 -0.419 RESID 53 (V): N 123.008 123.008 122.438 0.570 RESID 53 (V): HA 3.748 3.748 3.631 0.117 RESID 53 (V): C 178.474 178.474 176.977 1.497 RESID 53 (V): CA 67.455 67.455 66.955 0.500 RESID 53 (V): CB 31.840 31.840 31.878 -0.038 RESID 53 (V): H 8.634 8.634 8.879 -0.245 RESID 54 (F): N 119.554 119.554 117.360 2.194 RESID 54 (F): HA 4.410 4.410 4.173 0.237 RESID 54 (F): C 179.173 179.173 176.761 2.412 RESID 54 (F): CA 61.087 61.087 60.707 0.380 RESID 54 (F): CB 38.790 38.790 38.451 0.339 RESID 54 (F): H 8.860 8.860 7.731 1.129 RESID 55 (R): N 118.355 118.355 116.181 2.174 RESID 55 (R): HA 4.120 4.120 4.215 -0.095 RESID 55 (R): C 178.719 178.719 176.207 2.512 RESID 55 (R): CA 58.976 58.976 56.725 2.251 RESID 55 (R): CB 30.078 30.078 30.519 -0.441 RESID 55 (R): H 8.296 8.296 7.640 0.656 RESID 56 (K): N 119.698 119.698 118.215 1.483 RESID 56 (K): HA 4.293 4.293 4.377 -0.084 RESID 56 (K): C 178.742 178.742 177.036 1.706 RESID 56 (K): CA 59.051 59.051 57.482 1.569 RESID 56 (K): CB 32.771 32.771 34.334 -1.562 RESID 56 (K): H 8.377 8.377 8.150 0.227 RESID 57 (K): N 119.104 119.104 119.782 -0.678 RESID 57 (K): HA 4.345 4.345 4.512 -0.167 RESID 57 (K): C 178.311 178.311 177.551 0.760 RESID 57 (K): CA 58.132 58.132 58.349 -0.217 RESID 57 (K): CB 32.690 32.690 34.321 -1.631 RESID 57 (K): H 8.610 8.610 8.182 0.428 RESID 58 (G): N 106.684 106.684 106.192 0.492 RESID 58 (G): C 174.451 174.451 175.096 -0.645 RESID 58 (G): CA 45.913 45.913 46.499 -0.586 RESID 58 (G): H 8.154 8.154 7.645 0.509 RESID 59 (H): N 116.995 116.995 117.847 -0.852 RESID 59 (H): HA 4.775 4.775 4.124 0.651 RESID 59 (H): C 174.529 174.529 175.423 -0.894 RESID 59 (H): CA 56.140 56.140 57.777 -1.637 RESID 59 (H): CB 28.627 28.627 29.249 -0.622 RESID 59 (H): H 8.106 8.106 8.395 -0.289 RESID 60 (H): N 117.887 117.887 115.477 2.410 RESID 60 (H): HA 4.846 4.846 4.136 0.710 RESID 60 (H): C 174.247 174.247 174.745 -0.498 RESID 60 (H): CA 55.907 55.907 56.258 -0.351 RESID 60 (H): CB 29.050 29.050 31.133 -2.083 RESID 60 (H): H 8.425 8.425 7.486 0.939 RESID 61 (H): N 118.329 118.329 113.787 4.542 RESID 61 (H): HA 4.873 4.873 4.695 0.178 RESID 61 (H): C 174.139 174.139 174.414 -0.275 RESID 61 (H): CA 55.794 55.794 55.037 0.757 RESID 61 (H): CB 29.270 29.270 32.502 -3.232 RESID 61 (H): H 8.573 8.573 8.111 0.462 RESID 62 (H): N 118.968 118.968 121.777 -2.809 RESID 62 (H): HA 4.875 4.875 4.492 0.383 RESID 62 (H): C 173.827 173.827 175.433 -1.606 RESID 62 (H): CA 55.768 55.768 57.358 -1.589 RESID 62 (H): CB 29.268 29.268 29.013 0.255 RESID 62 (H): H 8.662 8.662 8.755 -0.093 RESID 63 (H): N 118.949 118.949 124.599 -5.650 RESID 63 (H): HA 4.850 4.850 4.071 0.779 RESID 63 (H): C 173.433 173.433 174.098 -0.665 RESID 63 (H): CA 55.789 55.789 56.637 -0.848 RESID 63 (H): CB 29.462 29.462 27.878 1.584 RESID 63 (H): H 8.518 8.518 8.724 -0.206 N HA C CA CB H RESID 3 (E): 5.595 0.535 0.697 -0.504 0.272 0.080 RESID 4 (G): 1.597 ----- 0.565 0.437 ----- 0.274 RESID 5 (G): -1.100 ----- 0.637 0.776 ----- 0.019 RESID 6 (D): -6.030 0.948 0.430 0.171 -3.985 0.034 RESID 7 (F): 3.177 0.536 0.567 0.748 3.424 0.032 RESID 8 (D): 0.230 -0.001 -0.037 0.104 -4.191 -0.394 RESID 9 (N): -0.035 0.320 -0.823 -0.293 -0.159 0.355 RESID 10 (Y): 1.663 0.490 1.055 -0.756 -0.126 -0.531 RESID 11 (Y): -1.991 0.611 2.235 -0.133 1.291 -0.198 RESID 12 (G): 2.810 ----- 1.191 0.448 ----- -0.111 RESID 13 (A): 1.289 -0.407 1.083 1.336 -1.324 0.124 RESID 14 (D): -0.793 0.278 -2.190 -1.062 -2.834 0.101 RESID 15 (N): -0.269 0.518 0.475 -1.083 0.269 -0.252 RESID 16 (Q): 6.967 -0.017 1.643 1.549 -0.233 0.271 RESID 17 (S): -1.361 -0.019 -0.667 0.472 -2.030 0.281 RESID 18 (E): -1.518 0.387 -0.569 -1.057 -1.307 0.112 RESID 19 (C): 4.719 0.000 -0.335 -0.044 -1.282 0.160 RESID 20 (E): -1.449 0.127 -0.606 0.145 -1.402 -0.033 RESID 21 (Y): -2.743 0.287 0.024 -1.606 -0.229 -0.860 RESID 22 (T): 3.016 0.063 1.193 0.438 1.170 -0.211 RESID 23 (D): -1.444 0.042 -0.497 -2.191 -4.596 0.098 RESID 24 (W): -1.332 0.520 1.094 -1.781 -0.624 -0.528 RESID 25 (K): 2.649 1.668 0.348 0.189 0.725 0.966 RESID 26 (S): -0.014 0.209 -0.089 -0.870 -0.776 0.612 RESID 27 (S): 0.472 -0.005 0.456 1.213 1.020 -0.460 RESID 28 (G): 0.350 ----- 1.300 0.839 ----- 0.097 RESID 29 (A): -0.625 0.011 0.228 -0.692 -0.119 0.072 RESID 30 (L): 5.862 0.042 -0.763 -0.079 0.273 0.053 RESID 31 (I): -1.714 0.099 -0.314 0.654 2.782 -0.691 RESID 32 (P): ----- 0.163 -0.867 -0.374 0.376 ----- RESID 33 (A): -3.116 0.234 -0.620 -0.206 -0.400 -0.923 RESID 34 (I): -1.983 0.438 -1.368 -0.946 1.030 -0.268 RESID 35 (Y): -0.988 0.326 -0.283 -1.344 -0.327 0.308 RESID 36 (M): -1.056 0.347 -0.747 0.343 -0.100 -0.795 RESID 37 (L): 0.451 0.298 0.212 0.506 -0.082 -0.500 RESID 38 (V): 1.234 -0.073 2.619 2.709 -0.602 0.609 RESID 39 (F): -1.291 0.051 2.259 0.471 -1.700 0.092 RESID 40 (L): 9.222 -0.241 3.645 2.177 0.453 0.680 RESID 41 (L): 5.212 -0.333 3.379 3.726 -1.294 1.657 RESID 42 (G): 0.881 ----- 2.113 1.220 ----- 1.444 RESID 43 (T): -0.106 -0.062 2.845 3.214 0.588 0.609 RESID 44 (T): -1.547 -0.065 0.945 1.000 0.082 0.128 RESID 45 (G): 0.223 ----- 0.191 2.154 ----- -0.337 RESID 46 (N): -0.531 -0.013 0.519 0.315 -0.796 0.070 RESID 47 (G): -2.404 ----- -1.033 0.847 ----- 0.029 RESID 48 (L): -1.382 0.412 1.859 0.781 0.222 0.336 RESID 49 (V): 2.884 0.172 0.130 0.488 0.082 0.281 RESID 50 (L): 1.122 0.273 -0.453 1.186 0.389 0.323 RESID 51 (W): -3.363 0.311 0.379 -0.558 -0.399 0.399 RESID 52 (T): -3.189 0.382 -0.764 -0.068 -0.028 -0.419 RESID 53 (V): 0.570 0.117 1.497 0.500 -0.038 -0.245 RESID 54 (F): 2.194 0.237 2.412 0.380 0.339 1.129 RESID 55 (R): 2.174 -0.095 2.512 2.251 -0.441 0.656 RESID 56 (K): 1.483 -0.084 1.706 1.569 -1.562 0.227 RESID 57 (K): -0.678 -0.167 0.760 -0.217 -1.631 0.428 RESID 58 (G): 0.492 ----- -0.645 -0.586 ----- 0.509 RESID 59 (H): -0.852 0.651 -0.894 -1.637 -0.622 -0.289 RESID 60 (H): 2.410 0.710 -0.498 -0.351 -2.083 0.939 RESID 61 (H): 4.542 0.178 -0.275 0.757 -3.232 0.462 RESID 62 (H): -2.809 0.383 -1.606 -1.589 0.255 -0.093 RESID 63 (H): -5.650 0.779 -0.665 -0.848 1.584 -0.206 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 61 Average Difference: -0.379 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 66 Average Difference: -0.225 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.318 ppm Count: 62 Average Difference: -0.443 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 62 Average Difference: -0.228 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 54 Average Difference: 0.425 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 61 Average Difference: -0.112 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.774 0.548 RESID 2 (E): HA 4.678 4.678 4.909 -0.231 RESID 2 (E): C 175.160 175.160 175.653 -0.493 RESID 2 (E): CA 56.093 56.093 56.072 0.021 RESID 2 (E): CB 29.175 29.175 31.889 -2.714 RESID 2 (E): H 8.641 8.641 8.419 0.222 RESID 3 (E): N 121.391 121.391 118.738 2.653 RESID 3 (E): HA 4.630 4.630 4.387 0.243 RESID 3 (E): C 176.097 176.097 176.205 -0.108 RESID 3 (E): CA 56.087 56.087 55.810 0.277 RESID 3 (E): CB 29.184 29.184 30.913 -1.728 RESID 3 (E): H 8.448 8.448 8.352 0.096 RESID 4 (G): N 109.002 109.002 108.590 0.412 RESID 4 (G): C 174.407 174.407 173.981 0.426 RESID 4 (G): CA 45.445 45.445 45.099 0.346 RESID 4 (G): H 8.333 8.333 8.239 0.094 RESID 5 (G): N 107.419 107.419 107.211 0.208 RESID 5 (G): C 173.914 173.914 173.043 0.871 RESID 5 (G): CA 45.490 45.490 44.791 0.699 RESID 5 (G): H 8.120 8.120 8.366 -0.246 RESID 6 (D): N 117.918 117.918 122.302 -4.384 RESID 6 (D): HA 4.906 4.906 5.099 -0.193 RESID 6 (D): C 175.114 175.114 175.609 -0.495 RESID 6 (D): CA 53.119 53.119 54.095 -0.976 RESID 6 (D): CB 37.959 37.959 42.131 -4.172 RESID 6 (D): H 8.204 8.204 8.652 -0.448 RESID 7 (F): N 119.801 119.801 119.952 -0.151 RESID 7 (F): HA 4.710 4.710 4.605 0.105 RESID 7 (F): C 175.789 175.789 174.889 0.900 RESID 7 (F): CA 58.676 58.676 57.967 0.709 RESID 7 (F): CB 39.169 39.169 41.318 -2.149 RESID 7 (F): H 8.072 8.072 7.689 0.383 RESID 8 (D): N 117.963 117.963 120.597 -2.634 RESID 8 (D): HA 4.777 4.777 4.202 0.575 RESID 8 (D): C 174.919 174.919 176.300 -1.381 RESID 8 (D): CA 53.580 53.580 54.840 -1.260 RESID 8 (D): CB 37.723 37.723 40.622 -2.899 RESID 8 (D): H 8.184 8.184 8.635 -0.451 RESID 9 (N): N 117.736 117.736 115.446 2.290 RESID 9 (N): HA 4.790 4.790 4.304 0.486 RESID 9 (N): C 174.974 174.974 175.827 -0.853 RESID 9 (N): CA 53.736 53.736 55.419 -1.683 RESID 9 (N): CB 38.570 38.570 37.623 0.947 RESID 9 (N): H 8.080 8.080 8.278 -0.198 RESID 10 (Y): N 119.580 119.580 117.723 1.857 RESID 10 (Y): HA 4.626 4.626 4.155 0.471 RESID 10 (Y): C 175.935 175.935 176.278 -0.343 RESID 10 (Y): CA 58.779 58.779 58.378 0.401 RESID 10 (Y): CB 38.514 38.514 38.203 0.311 RESID 10 (Y): H 7.869 7.869 7.930 -0.061 RESID 11 (Y): N 120.254 120.254 120.740 -0.486 RESID 11 (Y): HA 4.619 4.619 4.038 0.581 RESID 11 (Y): C 176.666 176.666 174.650 2.016 RESID 11 (Y): CA 58.856 58.856 59.068 -0.212 RESID 11 (Y): CB 38.488 38.488 37.090 1.398 RESID 11 (Y): H 7.906 7.906 8.919 -1.013 RESID 12 (G): N 108.226 108.226 103.904 4.322 RESID 12 (G): C 174.314 174.314 173.571 0.743 RESID 12 (G): CA 45.780 45.780 45.329 0.451 RESID 12 (G): H 7.817 7.817 7.820 -0.003 RESID 13 (A): N 122.970 122.970 123.673 -0.703 RESID 13 (A): HA 4.470 4.470 4.310 0.160 RESID 13 (A): C 178.137 178.137 177.655 0.482 RESID 13 (A): CA 53.450 53.450 53.479 -0.029 RESID 13 (A): CB 18.683 18.683 19.618 -0.935 RESID 13 (A): H 7.913 7.913 8.248 -0.335 RESID 14 (D): N 116.374 116.374 116.660 -0.286 RESID 14 (D): HA 4.875 4.875 4.587 0.288 RESID 14 (D): C 175.450 175.450 177.510 -2.060 RESID 14 (D): CA 53.640 53.640 54.559 -0.919 RESID 14 (D): CB 37.862 37.862 41.023 -3.161 RESID 14 (D): H 8.348 8.348 8.290 0.058 RESID 15 (N): N 118.423 118.423 118.750 -0.327 RESID 15 (N): HA 4.870 4.870 4.246 0.624 RESID 15 (N): C 176.054 176.054 176.474 -0.420 RESID 15 (N): CA 54.428 54.428 55.949 -1.521 RESID 15 (N): CB 38.682 38.682 38.126 0.556 RESID 15 (N): H 8.272 8.272 8.823 -0.551 RESID 16 (Q): N 120.129 120.129 116.929 3.200 RESID 16 (Q): HA 4.416 4.416 4.280 0.136 RESID 16 (Q): C 177.337 177.337 177.781 -0.444 RESID 16 (Q): CA 58.256 58.256 58.239 0.017 RESID 16 (Q): CB 28.784 28.784 29.047 -0.263 RESID 16 (Q): H 8.481 8.481 8.077 0.404 RESID 17 (S): N 115.051 115.051 116.492 -1.441 RESID 17 (S): HA 4.505 4.505 4.137 0.368 RESID 17 (S): C 175.596 175.596 176.514 -0.918 RESID 17 (S): CA 60.767 60.767 61.645 -0.878 RESID 17 (S): CB 63.325 63.325 62.606 0.719 RESID 17 (S): H 8.380 8.380 8.185 0.195 RESID 18 (E): N 120.901 120.901 120.382 0.519 RESID 18 (E): HA 4.459 4.459 4.088 0.371 RESID 18 (E): C 177.867 177.867 179.117 -1.250 RESID 18 (E): CA 58.223 58.223 59.159 -0.936 RESID 18 (E): CB 28.065 28.065 29.256 -1.191 RESID 18 (E): H 8.233 8.233 8.258 -0.025 RESID 19 (C): N 118.899 118.899 116.670 2.229 RESID 19 (C): HA 4.476 4.476 4.348 0.128 RESID 19 (C): C 175.896 175.896 175.871 0.025 RESID 19 (C): CA 61.262 61.262 61.752 -0.490 RESID 19 (C): CB 27.059 27.059 28.504 -1.445 RESID 19 (C): H 8.245 8.245 7.699 0.546 RESID 20 (E): N 120.324 120.324 118.517 1.807 RESID 20 (E): HA 4.327 4.327 4.392 -0.065 RESID 20 (E): C 177.163 177.163 177.737 -0.574 RESID 20 (E): CA 58.372 58.372 57.457 0.915 RESID 20 (E): CB 28.044 28.044 29.853 -1.809 RESID 20 (E): H 8.299 8.299 8.120 0.179 RESID 21 (Y): N 118.601 118.601 122.476 -3.875 RESID 21 (Y): HA 4.605 4.605 4.398 0.207 RESID 21 (Y): C 177.166 177.166 177.094 0.072 RESID 21 (Y): CA 60.406 60.406 62.555 -2.149 RESID 21 (Y): CB 38.478 38.478 38.749 -0.271 RESID 21 (Y): H 8.165 8.165 8.668 -0.503 RESID 22 (T): N 112.362 112.362 110.857 1.505 RESID 22 (T): HA 4.203 4.203 4.182 0.021 RESID 22 (T): C 176.226 176.226 175.738 0.488 RESID 22 (T): CA 64.825 64.825 64.883 -0.058 RESID 22 (T): CB 69.471 69.471 68.531 0.940 RESID 22 (T): H 8.063 8.063 8.046 0.017 RESID 23 (D): N 121.414 121.414 121.336 0.078 RESID 23 (D): HA 4.743 4.743 4.656 0.087 RESID 23 (D): C 176.664 176.664 177.265 -0.601 RESID 23 (D): CA 55.159 55.159 55.720 -0.561 RESID 23 (D): CB 37.475 37.475 41.319 -3.844 RESID 23 (D): H 8.355 8.355 7.823 0.532 RESID 24 (W): N 121.858 121.858 123.254 -1.396 RESID 24 (W): HA 4.640 4.640 4.069 0.571 RESID 24 (W): C 178.311 178.311 177.665 0.646 RESID 24 (W): CA 59.644 59.644 61.178 -1.534 RESID 24 (W): CB 28.743 28.743 29.297 -0.554 RESID 24 (W): H 8.363 8.363 8.599 -0.236 RESID 25 (K): N 120.099 120.099 117.656 2.443 RESID 25 (K): HA 4.076 4.076 2.492 1.584 RESID 25 (K): C 177.946 177.946 177.867 0.079 RESID 25 (K): CA 58.134 58.134 58.216 -0.082 RESID 25 (K): CB 32.270 32.270 31.762 0.508 RESID 25 (K): H 8.291 8.291 7.270 1.021 RESID 26 (S): N 113.558 113.558 113.398 0.160 RESID 26 (S): HA 4.541 4.541 4.279 0.262 RESID 26 (S): C 175.212 175.212 176.312 -1.100 RESID 26 (S): CA 59.813 59.813 60.659 -0.846 RESID 26 (S): CB 63.672 63.672 64.225 -0.553 RESID 26 (S): H 8.088 8.088 7.915 0.173 RESID 27 (S): N 116.456 116.456 118.226 -1.770 RESID 27 (S): HA 4.534 4.534 4.439 0.095 RESID 27 (S): C 175.216 175.216 176.111 -0.895 RESID 27 (S): CA 60.042 60.042 59.751 0.291 RESID 27 (S): CB 63.782 63.782 62.857 0.925 RESID 27 (S): H 8.025 8.025 8.572 -0.547 RESID 28 (G): N 108.769 108.769 108.675 0.094 RESID 28 (G): C 174.198 174.198 174.019 0.179 RESID 28 (G): CA 45.875 45.875 44.848 1.027 RESID 28 (G): H 8.051 8.051 7.789 0.262 RESID 29 (A): N 121.719 121.719 122.581 -0.862 RESID 29 (A): HA 4.411 4.411 4.449 -0.038 RESID 29 (A): C 177.554 177.554 177.453 0.101 RESID 29 (A): CA 53.085 53.085 52.832 0.253 RESID 29 (A): CB 18.774 18.774 18.930 -0.156 RESID 29 (A): H 7.749 7.749 7.636 0.113 RESID 30 (L): N 118.220 118.220 112.778 5.442 RESID 30 (L): HA 4.546 4.546 4.686 -0.140 RESID 30 (L): C 176.978 176.978 177.349 -0.371 RESID 30 (L): CA 55.667 55.667 55.695 -0.028 RESID 30 (L): CB 42.756 42.756 42.890 -0.134 RESID 30 (L): H 7.660 7.660 7.331 0.329 RESID 31 (I): N 118.934 118.934 122.577 -3.643 RESID 31 (I): HA 4.385 4.385 4.176 0.209 RESID 31 (I): C 175.025 175.025 174.832 0.193 RESID 31 (I): CA 62.676 62.676 66.065 -3.389 RESID 31 (I): CB 37.571 37.571 36.007 1.564 RESID 31 (I): H 7.446 7.446 7.877 -0.431 RESID 32 (P): HA 4.479 4.479 4.263 0.216 RESID 32 (P): C 177.601 177.601 178.166 -0.565 RESID 32 (P): CA 65.320 65.320 66.066 -0.746 RESID 32 (P): CB 31.235 31.235 30.785 0.450 RESID 33 (A): N 118.822 118.822 120.621 -1.799 RESID 33 (A): HA 4.367 4.367 4.129 0.238 RESID 33 (A): C 179.269 179.269 180.055 -0.786 RESID 33 (A): CA 54.817 54.817 54.989 -0.172 RESID 33 (A): CB 17.892 17.892 18.309 -0.417 RESID 33 (A): H 7.293 7.293 8.159 -0.866 RESID 34 (I): N 116.953 116.953 119.103 -2.150 RESID 34 (I): HA 4.090 4.090 3.617 0.473 RESID 34 (I): C 177.061 177.061 177.751 -0.690 RESID 34 (I): CA 63.985 63.985 65.126 -1.141 RESID 34 (I): CB 38.119 38.119 38.001 0.118 RESID 34 (I): H 7.766 7.766 7.770 -0.004 RESID 35 (Y): N 118.432 118.432 120.143 -1.711 RESID 35 (Y): HA 4.368 4.368 3.909 0.459 RESID 35 (Y): C 178.052 178.052 178.084 -0.032 RESID 35 (Y): CA 61.122 61.122 62.330 -1.208 RESID 35 (Y): CB 37.936 37.936 38.406 -0.470 RESID 35 (Y): H 7.988 7.988 8.007 -0.019 RESID 36 (M): N 117.042 117.042 116.819 0.223 RESID 36 (M): HA 4.534 4.534 4.117 0.417 RESID 36 (M): C 177.734 177.734 178.567 -0.833 RESID 36 (M): CA 58.272 58.272 59.554 -1.282 RESID 36 (M): CB 31.979 31.979 32.112 -0.133 RESID 36 (M): H 7.934 7.934 8.227 -0.293 RESID 37 (L): N 120.539 120.539 120.187 0.352 RESID 37 (L): HA 4.343 4.343 4.036 0.307 RESID 37 (L): C 178.746 178.746 179.480 -0.734 RESID 37 (L): CA 58.712 58.712 58.577 0.135 RESID 37 (L): CB 42.038 42.038 41.784 0.254 RESID 37 (L): H 8.013 8.013 7.701 0.312 RESID 38 (V): N 117.729 117.729 117.203 0.526 RESID 38 (V): HA 3.777 3.777 3.684 0.093 RESID 38 (V): C 179.009 179.009 177.460 1.549 RESID 38 (V): CA 67.199 67.199 65.580 1.619 RESID 38 (V): CB 31.665 31.665 31.582 0.083 RESID 38 (V): H 8.360 8.360 8.646 -0.286 RESID 39 (F): N 120.549 120.549 121.030 -0.481 RESID 39 (F): HA 4.425 4.425 4.578 -0.153 RESID 39 (F): C 179.129 179.129 176.037 3.092 RESID 39 (F): CA 61.522 61.522 59.675 1.847 RESID 39 (F): CB 39.103 39.103 41.256 -2.153 RESID 39 (F): H 8.225 8.225 8.045 0.180 RESID 40 (L): N 122.778 122.778 117.033 5.745 RESID 40 (L): HA 4.167 4.167 4.275 -0.108 RESID 40 (L): C 180.673 180.673 177.695 2.978 RESID 40 (L): CA 58.638 58.638 57.554 1.084 RESID 40 (L): CB 42.164 42.164 42.153 0.011 RESID 40 (L): H 8.874 8.874 8.606 0.268 RESID 41 (L): N 122.144 122.144 120.894 1.250 RESID 41 (L): HA 4.236 4.236 4.303 -0.067 RESID 41 (L): C 180.709 180.709 178.915 1.794 RESID 41 (L): CA 58.470 58.470 57.016 1.454 RESID 41 (L): CB 41.778 41.778 42.523 -0.745 RESID 41 (L): H 9.193 9.193 8.558 0.635 RESID 42 (G): N 107.124 107.124 106.459 0.665 RESID 42 (G): C 176.537 176.537 175.213 1.324 RESID 42 (G): CA 46.733 46.733 47.403 -0.670 RESID 42 (G): H 8.755 8.755 8.111 0.644 RESID 43 (T): N 113.411 113.411 116.434 -3.023 RESID 43 (T): HA 4.299 4.299 4.005 0.294 RESID 43 (T): C 176.797 176.797 175.205 1.592 RESID 43 (T): CA 64.990 64.990 65.046 -0.056 RESID 43 (T): CB 69.731 69.731 68.189 1.542 RESID 43 (T): H 8.179 8.179 7.776 0.403 RESID 44 (T): N 114.667 114.667 115.913 -1.246 RESID 44 (T): HA 4.366 4.366 4.371 -0.005 RESID 44 (T): C 176.375 176.375 175.167 1.208 RESID 44 (T): CA 64.833 64.833 63.527 1.306 RESID 44 (T): CB 69.988 69.988 70.024 -0.036 RESID 44 (T): H 8.026 8.026 7.071 0.955 RESID 45 (G): N 109.336 109.336 108.772 0.564 RESID 45 (G): C 174.924 174.924 174.872 0.052 RESID 45 (G): CA 46.727 46.727 45.681 1.046 RESID 45 (G): H 8.261 8.261 7.973 0.288 RESID 46 (N): N 117.547 117.547 120.671 -3.124 RESID 46 (N): HA 4.739 4.739 4.772 -0.033 RESID 46 (N): C 176.815 176.815 177.278 -0.463 RESID 46 (N): CA 55.350 55.350 55.468 -0.118 RESID 46 (N): CB 38.493 38.493 39.741 -1.248 RESID 46 (N): H 8.083 8.083 8.578 -0.495 RESID 47 (G): N 106.960 106.960 109.533 -2.573 RESID 47 (G): C 175.001 175.001 176.245 -1.244 RESID 47 (G): CA 46.987 46.987 47.385 -0.398 RESID 47 (G): H 8.318 8.318 7.761 0.557 RESID 48 (L): N 120.991 120.991 121.392 -0.401 RESID 48 (L): HA 4.489 4.489 4.115 0.374 RESID 48 (L): C 180.375 180.375 178.632 1.743 RESID 48 (L): CA 58.248 58.248 57.674 0.574 RESID 48 (L): CB 42.047 42.047 41.909 0.138 RESID 48 (L): H 7.999 7.999 7.641 0.358 RESID 49 (V): N 121.040 121.040 118.970 2.070 RESID 49 (V): HA 3.833 3.833 3.704 0.129 RESID 49 (V): C 178.016 178.016 177.929 0.087 RESID 49 (V): CA 67.217 67.217 66.787 0.430 RESID 49 (V): CB 31.940 31.940 31.599 0.341 RESID 49 (V): H 7.989 7.989 7.389 0.600 RESID 50 (L): N 119.986 119.986 119.054 0.932 RESID 50 (L): HA 4.197 4.197 3.882 0.315 RESID 50 (L): C 178.823 178.823 179.277 -0.454 RESID 50 (L): CA 58.690 58.690 57.755 0.935 RESID 50 (L): CB 41.665 41.665 41.086 0.579 RESID 50 (L): H 7.926 7.926 8.130 -0.204 RESID 51 (W): N 117.842 117.842 120.592 -2.750 RESID 51 (W): HA 4.687 4.687 4.329 0.358 RESID 51 (W): C 178.729 178.729 177.607 1.122 RESID 51 (W): CA 60.380 60.380 60.611 -0.231 RESID 51 (W): CB 29.541 29.541 29.775 -0.234 RESID 51 (W): H 8.525 8.525 8.121 0.404 RESID 52 (T): N 114.722 114.722 115.473 -0.751 RESID 52 (T): HA 4.007 4.007 3.805 0.202 RESID 52 (T): C 176.228 176.228 177.147 -0.919 RESID 52 (T): CA 67.517 67.517 67.016 0.501 RESID 52 (T): CB 69.051 69.051 69.117 -0.066 RESID 52 (T): H 8.248 8.248 8.460 -0.212 RESID 53 (V): N 123.008 123.008 122.290 0.718 RESID 53 (V): HA 3.748 3.748 3.730 0.018 RESID 53 (V): C 178.474 178.474 177.490 0.984 RESID 53 (V): CA 67.455 67.455 66.301 1.154 RESID 53 (V): CB 31.840 31.840 31.133 0.707 RESID 53 (V): H 8.634 8.634 8.752 -0.118 RESID 54 (F): N 119.554 119.554 117.179 2.375 RESID 54 (F): HA 4.410 4.410 4.112 0.298 RESID 54 (F): C 179.173 179.173 177.450 1.723 RESID 54 (F): CA 61.087 61.087 60.911 0.176 RESID 54 (F): CB 38.790 38.790 37.995 0.796 RESID 54 (F): H 8.860 8.860 7.992 0.868 RESID 55 (R): N 118.355 118.355 117.039 1.316 RESID 55 (R): HA 4.120 4.120 4.270 -0.150 RESID 55 (R): C 178.719 178.719 176.707 2.012 RESID 55 (R): CA 58.976 58.976 57.182 1.794 RESID 55 (R): CB 30.078 30.078 30.907 -0.829 RESID 55 (R): H 8.296 8.296 7.602 0.694 RESID 56 (K): N 119.698 119.698 118.981 0.717 RESID 56 (K): HA 4.293 4.293 4.287 0.006 RESID 56 (K): C 178.742 178.742 177.541 1.201 RESID 56 (K): CA 59.051 59.051 57.879 1.172 RESID 56 (K): CB 32.771 32.771 33.758 -0.987 RESID 56 (K): H 8.377 8.377 8.019 0.358 RESID 57 (K): N 119.104 119.104 119.848 -0.744 RESID 57 (K): HA 4.345 4.345 4.415 -0.070 RESID 57 (K): C 178.311 178.311 178.338 -0.027 RESID 57 (K): CA 58.132 58.132 57.754 0.378 RESID 57 (K): CB 32.690 32.690 33.636 -0.946 RESID 57 (K): H 8.610 8.610 8.536 0.074 RESID 58 (G): N 106.684 106.684 108.729 -2.045 RESID 58 (G): C 174.451 174.451 175.802 -1.351 RESID 58 (G): CA 45.913 45.913 46.548 -0.635 RESID 58 (G): H 8.154 8.154 7.607 0.547 RESID 59 (H): N 116.995 116.995 119.279 -2.284 RESID 59 (H): HA 4.775 4.775 4.348 0.427 RESID 59 (H): C 174.529 174.529 175.044 -0.515 RESID 59 (H): CA 56.140 56.140 58.191 -2.051 RESID 59 (H): CB 28.627 28.627 29.626 -0.999 RESID 59 (H): H 8.106 8.106 8.418 -0.312 RESID 60 (H): N 117.887 117.887 115.760 2.127 RESID 60 (H): HA 4.846 4.846 4.661 0.185 RESID 60 (H): C 174.247 174.247 173.625 0.622 RESID 60 (H): CA 55.907 55.907 55.426 0.481 RESID 60 (H): CB 29.050 29.050 31.184 -2.134 RESID 60 (H): H 8.425 8.425 7.687 0.738 RESID 61 (H): N 118.329 118.329 117.726 0.603 RESID 61 (H): HA 4.873 4.873 4.585 0.288 RESID 61 (H): C 174.139 174.139 173.567 0.572 RESID 61 (H): CA 55.794 55.794 56.394 -0.600 RESID 61 (H): CB 29.270 29.270 31.903 -2.633 RESID 61 (H): H 8.573 8.573 7.838 0.735 RESID 62 (H): N 118.968 118.968 117.893 1.075 RESID 62 (H): HA 4.875 4.875 4.168 0.707 RESID 62 (H): C 173.827 173.827 176.329 -2.502 RESID 62 (H): CA 55.768 55.768 57.322 -1.554 RESID 62 (H): CB 29.268 29.268 29.103 0.165 RESID 62 (H): H 8.662 8.662 7.931 0.731 RESID 63 (H): N 118.949 118.949 123.047 -4.098 RESID 63 (H): HA 4.850 4.850 4.561 0.289 RESID 63 (H): C 173.433 173.433 175.380 -1.947 RESID 63 (H): CA 55.789 55.789 54.694 1.095 RESID 63 (H): CB 29.462 29.462 27.690 1.772 RESID 63 (H): H 8.518 8.518 8.528 -0.010 N HA C CA CB H RESID 3 (E): 2.653 0.243 -0.108 0.277 -1.728 0.096 RESID 4 (G): 0.412 ----- 0.426 0.346 ----- 0.094 RESID 5 (G): 0.208 ----- 0.871 0.699 ----- -0.246 RESID 6 (D): -4.384 -0.193 -0.495 -0.976 -4.172 -0.448 RESID 7 (F): -0.151 0.105 0.900 0.709 -2.149 0.383 RESID 8 (D): -2.634 0.575 -1.381 -1.260 -2.899 -0.451 RESID 9 (N): 2.290 0.486 -0.853 -1.683 0.947 -0.198 RESID 10 (Y): 1.857 0.471 -0.343 0.401 0.311 -0.061 RESID 11 (Y): -0.486 0.581 2.016 -0.212 1.398 -1.013 RESID 12 (G): 4.322 ----- 0.743 0.451 ----- -0.003 RESID 13 (A): -0.703 0.160 0.482 -0.029 -0.935 -0.335 RESID 14 (D): -0.286 0.288 -2.060 -0.919 -3.161 0.058 RESID 15 (N): -0.327 0.624 -0.420 -1.521 0.556 -0.551 RESID 16 (Q): 3.200 0.136 -0.444 0.017 -0.263 0.404 RESID 17 (S): -1.441 0.368 -0.918 -0.878 0.719 0.195 RESID 18 (E): 0.519 0.371 -1.250 -0.936 -1.191 -0.025 RESID 19 (C): 2.229 0.128 0.025 -0.490 -1.445 0.546 RESID 20 (E): 1.807 -0.065 -0.574 0.915 -1.809 0.179 RESID 21 (Y): -3.875 0.207 0.072 -2.149 -0.271 -0.503 RESID 22 (T): 1.505 0.021 0.488 -0.058 0.940 0.017 RESID 23 (D): 0.078 0.087 -0.601 -0.561 -3.844 0.532 RESID 24 (W): -1.396 0.571 0.646 -1.534 -0.554 -0.236 RESID 25 (K): 2.443 1.584 0.079 -0.082 0.508 1.021 RESID 26 (S): 0.160 0.262 -1.100 -0.846 -0.553 0.173 RESID 27 (S): -1.770 0.095 -0.895 0.291 0.925 -0.547 RESID 28 (G): 0.094 ----- 0.179 1.027 ----- 0.262 RESID 29 (A): -0.862 -0.038 0.101 0.253 -0.156 0.113 RESID 30 (L): 5.442 -0.140 -0.371 -0.028 -0.134 0.329 RESID 31 (I): -3.643 0.209 0.193 -3.389 1.564 -0.431 RESID 32 (P): ----- 0.216 -0.565 -0.746 0.450 ----- RESID 33 (A): -1.799 0.238 -0.786 -0.172 -0.417 -0.866 RESID 34 (I): -2.150 0.473 -0.690 -1.141 0.118 -0.004 RESID 35 (Y): -1.711 0.459 -0.032 -1.208 -0.470 -0.019 RESID 36 (M): 0.223 0.417 -0.833 -1.282 -0.133 -0.293 RESID 37 (L): 0.352 0.307 -0.734 0.135 0.254 0.312 RESID 38 (V): 0.526 0.093 1.549 1.619 0.083 -0.286 RESID 39 (F): -0.481 -0.153 3.092 1.847 -2.153 0.180 RESID 40 (L): 5.745 -0.108 2.978 1.084 0.011 0.268 RESID 41 (L): 1.250 -0.067 1.794 1.454 -0.745 0.635 RESID 42 (G): 0.665 ----- 1.324 -0.670 ----- 0.644 RESID 43 (T): -3.023 0.294 1.592 -0.056 1.542 0.403 RESID 44 (T): -1.246 -0.005 1.208 1.306 -0.036 0.955 RESID 45 (G): 0.564 ----- 0.052 1.046 ----- 0.288 RESID 46 (N): -3.124 -0.033 -0.463 -0.118 -1.248 -0.495 RESID 47 (G): -2.573 ----- -1.244 -0.398 ----- 0.557 RESID 48 (L): -0.401 0.374 1.743 0.574 0.138 0.358 RESID 49 (V): 2.070 0.129 0.087 0.430 0.341 0.600 RESID 50 (L): 0.932 0.315 -0.454 0.935 0.579 -0.204 RESID 51 (W): -2.750 0.358 1.122 -0.231 -0.234 0.404 RESID 52 (T): -0.751 0.202 -0.919 0.501 -0.066 -0.212 RESID 53 (V): 0.718 0.018 0.984 1.154 0.707 -0.118 RESID 54 (F): 2.375 0.298 1.723 0.176 0.796 0.868 RESID 55 (R): 1.316 -0.150 2.012 1.794 -0.829 0.694 RESID 56 (K): 0.717 0.006 1.201 1.172 -0.987 0.358 RESID 57 (K): -0.744 -0.070 -0.027 0.378 -0.946 0.074 RESID 58 (G): -2.045 ----- -1.351 -0.635 ----- 0.547 RESID 59 (H): -2.284 0.427 -0.515 -2.051 -0.999 -0.312 RESID 60 (H): 2.127 0.185 0.622 0.481 -2.134 0.738 RESID 61 (H): 0.603 0.288 0.572 -0.600 -2.633 0.735 RESID 62 (H): 1.075 0.707 -2.502 -1.554 0.165 0.731 RESID 63 (H): -4.098 0.289 -1.947 1.095 1.772 -0.010 DATA CS_STAT_INFO N RMS: 2.155 ppm Count: 61 Average Difference: 0.002 +/- 2.173 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 66 Average Difference: -0.220 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 62 Average Difference: -0.089 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 62 Average Difference: 0.094 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 54 Average Difference: 0.503 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 61 Average Difference: -0.116 +/- 0.447 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 119.893 2.429 RESID 2 (E): HA 4.678 4.678 4.230 0.448 RESID 2 (E): C 175.160 175.160 175.868 -0.708 RESID 2 (E): CA 56.093 56.093 55.567 0.526 RESID 2 (E): CB 29.175 29.175 30.393 -1.218 RESID 2 (E): H 8.641 8.641 8.121 0.520 RESID 3 (E): N 121.391 121.391 117.891 3.500 RESID 3 (E): HA 4.630 4.630 4.120 0.510 RESID 3 (E): C 176.097 176.097 174.659 1.438 RESID 3 (E): CA 56.087 56.087 57.089 -1.002 RESID 3 (E): CB 29.184 29.184 29.580 -0.396 RESID 3 (E): H 8.448 8.448 8.848 -0.400 RESID 4 (G): N 109.002 109.002 111.748 -2.746 RESID 4 (G): C 174.407 174.407 172.980 1.427 RESID 4 (G): CA 45.445 45.445 45.650 -0.205 RESID 4 (G): H 8.333 8.333 8.333 0.000 RESID 5 (G): N 107.419 107.419 109.146 -1.727 RESID 5 (G): C 173.914 173.914 173.332 0.582 RESID 5 (G): CA 45.490 45.490 45.743 -0.253 RESID 5 (G): H 8.120 8.120 8.539 -0.419 RESID 6 (D): N 117.918 117.918 121.296 -3.378 RESID 6 (D): HA 4.906 4.906 4.714 0.192 RESID 6 (D): C 175.114 175.114 175.258 -0.144 RESID 6 (D): CA 53.119 53.119 54.389 -1.270 RESID 6 (D): CB 37.959 37.959 42.054 -4.095 RESID 6 (D): H 8.204 8.204 8.124 0.080 RESID 7 (F): N 119.801 119.801 118.799 1.002 RESID 7 (F): HA 4.710 4.710 4.280 0.430 RESID 7 (F): C 175.789 175.789 174.285 1.504 RESID 7 (F): CA 58.676 58.676 58.490 0.186 RESID 7 (F): CB 39.169 39.169 38.737 0.432 RESID 7 (F): H 8.072 8.072 8.120 -0.048 RESID 8 (D): N 117.963 117.963 123.274 -5.311 RESID 8 (D): HA 4.777 4.777 4.800 -0.023 RESID 8 (D): C 174.919 174.919 175.822 -0.903 RESID 8 (D): CA 53.580 53.580 53.099 0.482 RESID 8 (D): CB 37.723 37.723 41.730 -4.007 RESID 8 (D): H 8.184 8.184 8.398 -0.214 RESID 9 (N): N 117.736 117.736 118.293 -0.557 RESID 9 (N): HA 4.790 4.790 4.208 0.582 RESID 9 (N): C 174.974 174.974 174.442 0.532 RESID 9 (N): CA 53.736 53.736 55.183 -1.447 RESID 9 (N): CB 38.570 38.570 37.930 0.640 RESID 9 (N): H 8.080 8.080 8.392 -0.312 RESID 10 (Y): N 119.580 119.580 120.419 -0.839 RESID 10 (Y): HA 4.626 4.626 3.868 0.758 RESID 10 (Y): C 175.935 175.935 175.806 0.129 RESID 10 (Y): CA 58.779 58.779 59.855 -1.076 RESID 10 (Y): CB 38.514 38.514 38.019 0.495 RESID 10 (Y): H 7.869 7.869 7.902 -0.033 RESID 11 (Y): N 120.254 120.254 115.264 4.990 RESID 11 (Y): HA 4.619 4.619 4.107 0.512 RESID 11 (Y): C 176.666 176.666 175.491 1.175 RESID 11 (Y): CA 58.856 58.856 58.542 0.314 RESID 11 (Y): CB 38.488 38.488 35.384 3.104 RESID 11 (Y): H 7.906 7.906 8.300 -0.394 RESID 12 (G): N 108.226 108.226 105.078 3.148 RESID 12 (G): C 174.314 174.314 173.377 0.937 RESID 12 (G): CA 45.780 45.780 45.697 0.083 RESID 12 (G): H 7.817 7.817 7.768 0.049 RESID 13 (A): N 122.970 122.970 122.189 0.781 RESID 13 (A): HA 4.470 4.470 4.261 0.209 RESID 13 (A): C 178.137 178.137 177.037 1.100 RESID 13 (A): CA 53.450 53.450 53.276 0.174 RESID 13 (A): CB 18.683 18.683 19.907 -1.224 RESID 13 (A): H 7.913 7.913 8.269 -0.356 RESID 14 (D): N 116.374 116.374 117.668 -1.294 RESID 14 (D): HA 4.875 4.875 4.696 0.179 RESID 14 (D): C 175.450 175.450 177.707 -2.257 RESID 14 (D): CA 53.640 53.640 54.867 -1.227 RESID 14 (D): CB 37.862 37.862 40.848 -2.986 RESID 14 (D): H 8.348 8.348 8.127 0.221 RESID 15 (N): N 118.423 118.423 118.844 -0.421 RESID 15 (N): HA 4.870 4.870 4.330 0.540 RESID 15 (N): C 176.054 176.054 176.675 -0.621 RESID 15 (N): CA 54.428 54.428 56.284 -1.856 RESID 15 (N): CB 38.682 38.682 38.619 0.063 RESID 15 (N): H 8.272 8.272 8.776 -0.504 RESID 16 (Q): N 120.129 120.129 116.660 3.469 RESID 16 (Q): HA 4.416 4.416 4.209 0.207 RESID 16 (Q): C 177.337 177.337 177.337 0.000 RESID 16 (Q): CA 58.256 58.256 58.267 -0.011 RESID 16 (Q): CB 28.784 28.784 28.683 0.101 RESID 16 (Q): H 8.481 8.481 8.302 0.179 RESID 17 (S): N 115.051 115.051 116.207 -1.156 RESID 17 (S): HA 4.505 4.505 4.311 0.194 RESID 17 (S): C 175.596 175.596 176.675 -1.079 RESID 17 (S): CA 60.767 60.767 61.330 -0.563 RESID 17 (S): CB 63.325 63.325 63.874 -0.549 RESID 17 (S): H 8.380 8.380 8.308 0.072 RESID 18 (E): N 120.901 120.901 122.787 -1.886 RESID 18 (E): HA 4.459 4.459 4.050 0.409 RESID 18 (E): C 177.867 177.867 178.779 -0.912 RESID 18 (E): CA 58.223 58.223 59.874 -1.651 RESID 18 (E): CB 28.065 28.065 28.933 -0.868 RESID 18 (E): H 8.233 8.233 8.169 0.064 RESID 19 (C): N 118.899 118.899 116.341 2.558 RESID 19 (C): HA 4.476 4.476 4.270 0.206 RESID 19 (C): C 175.896 175.896 176.620 -0.724 RESID 19 (C): CA 61.262 61.262 62.339 -1.077 RESID 19 (C): CB 27.059 27.059 27.998 -0.939 RESID 19 (C): H 8.245 8.245 8.138 0.107 RESID 20 (E): N 120.324 120.324 119.547 0.777 RESID 20 (E): HA 4.327 4.327 4.329 -0.002 RESID 20 (E): C 177.163 177.163 177.913 -0.750 RESID 20 (E): CA 58.372 58.372 57.508 0.864 RESID 20 (E): CB 28.044 28.044 29.650 -1.606 RESID 20 (E): H 8.299 8.299 8.543 -0.244 RESID 21 (Y): N 118.601 118.601 122.274 -3.673 RESID 21 (Y): HA 4.605 4.605 4.273 0.332 RESID 21 (Y): C 177.166 177.166 177.263 -0.097 RESID 21 (Y): CA 60.406 60.406 62.291 -1.885 RESID 21 (Y): CB 38.478 38.478 38.527 -0.049 RESID 21 (Y): H 8.165 8.165 8.817 -0.652 RESID 22 (T): N 112.362 112.362 109.699 2.663 RESID 22 (T): HA 4.203 4.203 4.065 0.138 RESID 22 (T): C 176.226 176.226 175.913 0.313 RESID 22 (T): CA 64.825 64.825 64.832 -0.007 RESID 22 (T): CB 69.471 69.471 68.581 0.890 RESID 22 (T): H 8.063 8.063 7.904 0.159 RESID 23 (D): N 121.414 121.414 121.491 -0.077 RESID 23 (D): HA 4.743 4.743 4.683 0.060 RESID 23 (D): C 176.664 176.664 177.590 -0.926 RESID 23 (D): CA 55.159 55.159 57.215 -2.056 RESID 23 (D): CB 37.475 37.475 41.751 -4.276 RESID 23 (D): H 8.355 8.355 7.936 0.419 RESID 24 (W): N 121.858 121.858 122.866 -1.008 RESID 24 (W): HA 4.640 4.640 4.055 0.585 RESID 24 (W): C 178.311 178.311 177.623 0.688 RESID 24 (W): CA 59.644 59.644 61.160 -1.516 RESID 24 (W): CB 28.743 28.743 29.408 -0.665 RESID 24 (W): H 8.363 8.363 8.691 -0.328 RESID 25 (K): N 120.099 120.099 117.067 3.032 RESID 25 (K): HA 4.076 4.076 2.416 1.660 RESID 25 (K): C 177.946 177.946 177.981 -0.035 RESID 25 (K): CA 58.134 58.134 58.091 0.043 RESID 25 (K): CB 32.270 32.270 31.587 0.683 RESID 25 (K): H 8.291 8.291 7.299 0.992 RESID 26 (S): N 113.558 113.558 113.357 0.201 RESID 26 (S): HA 4.541 4.541 4.303 0.238 RESID 26 (S): C 175.212 175.212 175.775 -0.563 RESID 26 (S): CA 59.813 59.813 60.837 -1.024 RESID 26 (S): CB 63.672 63.672 64.315 -0.643 RESID 26 (S): H 8.088 8.088 7.753 0.335 RESID 27 (S): N 116.456 116.456 117.523 -1.067 RESID 27 (S): HA 4.534 4.534 4.441 0.093 RESID 27 (S): C 175.216 175.216 176.098 -0.882 RESID 27 (S): CA 60.042 60.042 59.362 0.680 RESID 27 (S): CB 63.782 63.782 63.170 0.612 RESID 27 (S): H 8.025 8.025 8.496 -0.471 RESID 28 (G): N 108.769 108.769 108.963 -0.194 RESID 28 (G): C 174.198 174.198 173.864 0.334 RESID 28 (G): CA 45.875 45.875 44.805 1.070 RESID 28 (G): H 8.051 8.051 7.949 0.102 RESID 29 (A): N 121.719 121.719 122.459 -0.740 RESID 29 (A): HA 4.411 4.411 4.437 -0.026 RESID 29 (A): C 177.554 177.554 177.435 0.119 RESID 29 (A): CA 53.085 53.085 52.795 0.290 RESID 29 (A): CB 18.774 18.774 18.967 -0.193 RESID 29 (A): H 7.749 7.749 7.669 0.080 RESID 30 (L): N 118.220 118.220 112.706 5.514 RESID 30 (L): HA 4.546 4.546 4.685 -0.139 RESID 30 (L): C 176.978 176.978 177.331 -0.353 RESID 30 (L): CA 55.667 55.667 55.645 0.022 RESID 30 (L): CB 42.756 42.756 42.829 -0.073 RESID 30 (L): H 7.660 7.660 7.329 0.331 RESID 31 (I): N 118.934 118.934 122.596 -3.662 RESID 31 (I): HA 4.385 4.385 4.159 0.226 RESID 31 (I): C 175.025 175.025 174.837 0.188 RESID 31 (I): CA 62.676 62.676 66.044 -3.368 RESID 31 (I): CB 37.571 37.571 35.922 1.649 RESID 31 (I): H 7.446 7.446 7.888 -0.442 RESID 32 (P): HA 4.479 4.479 4.189 0.290 RESID 32 (P): C 177.601 177.601 178.309 -0.708 RESID 32 (P): CA 65.320 65.320 66.189 -0.869 RESID 32 (P): CB 31.235 31.235 30.805 0.430 RESID 33 (A): N 118.822 118.822 120.827 -2.005 RESID 33 (A): HA 4.367 4.367 4.079 0.288 RESID 33 (A): C 179.269 179.269 180.116 -0.847 RESID 33 (A): CA 54.817 54.817 55.063 -0.246 RESID 33 (A): CB 17.892 17.892 18.204 -0.312 RESID 33 (A): H 7.293 7.293 8.182 -0.889 RESID 34 (I): N 116.953 116.953 118.913 -1.960 RESID 34 (I): HA 4.090 4.090 3.640 0.450 RESID 34 (I): C 177.061 177.061 178.193 -1.132 RESID 34 (I): CA 63.985 63.985 64.994 -1.009 RESID 34 (I): CB 38.119 38.119 37.112 1.006 RESID 34 (I): H 7.766 7.766 7.816 -0.050 RESID 35 (Y): N 118.432 118.432 118.926 -0.494 RESID 35 (Y): HA 4.368 4.368 4.017 0.351 RESID 35 (Y): C 178.052 178.052 178.899 -0.847 RESID 35 (Y): CA 61.122 61.122 62.248 -1.126 RESID 35 (Y): CB 37.936 37.936 38.120 -0.184 RESID 35 (Y): H 7.988 7.988 7.918 0.070 RESID 36 (M): N 117.042 117.042 118.587 -1.545 RESID 36 (M): HA 4.534 4.534 4.179 0.355 RESID 36 (M): C 177.734 177.734 178.742 -1.008 RESID 36 (M): CA 58.272 58.272 58.457 -0.185 RESID 36 (M): CB 31.979 31.979 32.156 -0.177 RESID 36 (M): H 7.934 7.934 8.662 -0.728 RESID 37 (L): N 120.539 120.539 119.437 1.102 RESID 37 (L): HA 4.343 4.343 4.093 0.250 RESID 37 (L): C 178.746 178.746 177.590 1.156 RESID 37 (L): CA 58.712 58.712 57.570 1.142 RESID 37 (L): CB 42.038 42.038 42.220 -0.182 RESID 37 (L): H 8.013 8.013 7.901 0.112 RESID 38 (V): N 117.729 117.729 114.991 2.738 RESID 38 (V): HA 3.777 3.777 4.079 -0.302 RESID 38 (V): C 179.009 179.009 175.449 3.560 RESID 38 (V): CA 67.199 67.199 62.804 4.395 RESID 38 (V): CB 31.665 31.665 31.767 -0.102 RESID 38 (V): H 8.360 8.360 8.103 0.257 RESID 39 (F): N 120.549 120.549 118.860 1.689 RESID 39 (F): HA 4.425 4.425 4.758 -0.333 RESID 39 (F): C 179.129 179.129 175.624 3.505 RESID 39 (F): CA 61.522 61.522 58.310 3.212 RESID 39 (F): CB 39.103 39.103 42.926 -3.823 RESID 39 (F): H 8.225 8.225 8.038 0.187 RESID 40 (L): N 122.778 122.778 115.623 7.155 RESID 40 (L): HA 4.167 4.167 4.729 -0.562 RESID 40 (L): C 180.673 180.673 176.098 4.575 RESID 40 (L): CA 58.638 58.638 55.390 3.248 RESID 40 (L): CB 42.164 42.164 42.069 0.095 RESID 40 (L): H 8.874 8.874 8.227 0.647 RESID 41 (L): N 122.144 122.144 119.568 2.576 RESID 41 (L): HA 4.236 4.236 4.375 -0.139 RESID 41 (L): C 180.709 180.709 178.336 2.373 RESID 41 (L): CA 58.470 58.470 56.434 2.036 RESID 41 (L): CB 41.778 41.778 42.995 -1.217 RESID 41 (L): H 9.193 9.193 7.563 1.630 RESID 42 (G): N 107.124 107.124 104.565 2.559 RESID 42 (G): C 176.537 176.537 174.436 2.101 RESID 42 (G): CA 46.733 46.733 45.261 1.472 RESID 42 (G): H 8.755 8.755 8.576 0.179 RESID 43 (T): N 113.411 113.411 111.688 1.723 RESID 43 (T): HA 4.299 4.299 4.517 -0.218 RESID 43 (T): C 176.797 176.797 173.794 3.003 RESID 43 (T): CA 64.990 64.990 61.218 3.772 RESID 43 (T): CB 69.731 69.731 68.930 0.801 RESID 43 (T): H 8.179 8.179 7.743 0.436 RESID 44 (T): N 114.667 114.667 116.304 -1.637 RESID 44 (T): HA 4.366 4.366 4.401 -0.035 RESID 44 (T): C 176.375 176.375 175.253 1.122 RESID 44 (T): CA 64.833 64.833 64.050 0.783 RESID 44 (T): CB 69.988 69.988 70.770 -0.782 RESID 44 (T): H 8.026 8.026 7.801 0.225 RESID 45 (G): N 109.336 109.336 108.478 0.858 RESID 45 (G): C 174.924 174.924 174.644 0.280 RESID 45 (G): CA 46.727 46.727 45.270 1.457 RESID 45 (G): H 8.261 8.261 8.322 -0.061 RESID 46 (N): N 117.547 117.547 118.921 -1.374 RESID 46 (N): HA 4.739 4.739 4.810 -0.071 RESID 46 (N): C 176.815 176.815 177.209 -0.394 RESID 46 (N): CA 55.350 55.350 54.772 0.578 RESID 46 (N): CB 38.493 38.493 39.307 -0.814 RESID 46 (N): H 8.083 8.083 8.045 0.038 RESID 47 (G): N 106.960 106.960 109.335 -2.375 RESID 47 (G): C 175.001 175.001 176.636 -1.635 RESID 47 (G): CA 46.987 46.987 47.305 -0.318 RESID 47 (G): H 8.318 8.318 8.569 -0.251 RESID 48 (L): N 120.991 120.991 121.107 -0.116 RESID 48 (L): HA 4.489 4.489 4.146 0.343 RESID 48 (L): C 180.375 180.375 178.617 1.758 RESID 48 (L): CA 58.248 58.248 57.629 0.619 RESID 48 (L): CB 42.047 42.047 41.764 0.284 RESID 48 (L): H 7.999 7.999 7.778 0.221 RESID 49 (V): N 121.040 121.040 118.704 2.336 RESID 49 (V): HA 3.833 3.833 3.722 0.111 RESID 49 (V): C 178.016 178.016 178.195 -0.179 RESID 49 (V): CA 67.217 67.217 66.916 0.301 RESID 49 (V): CB 31.940 31.940 31.464 0.476 RESID 49 (V): H 7.989 7.989 7.487 0.502 RESID 50 (L): N 119.986 119.986 118.762 1.224 RESID 50 (L): HA 4.197 4.197 3.999 0.198 RESID 50 (L): C 178.823 178.823 179.652 -0.829 RESID 50 (L): CA 58.690 58.690 57.928 0.762 RESID 50 (L): CB 41.665 41.665 41.246 0.419 RESID 50 (L): H 7.926 7.926 8.254 -0.328 RESID 51 (W): N 117.842 117.842 121.465 -3.623 RESID 51 (W): HA 4.687 4.687 4.534 0.153 RESID 51 (W): C 178.729 178.729 178.414 0.315 RESID 51 (W): CA 60.380 60.380 61.147 -0.767 RESID 51 (W): CB 29.541 29.541 29.813 -0.272 RESID 51 (W): H 8.525 8.525 8.219 0.306 RESID 52 (T): N 114.722 114.722 117.343 -2.621 RESID 52 (T): HA 4.007 4.007 3.754 0.253 RESID 52 (T): C 176.228 176.228 176.987 -0.759 RESID 52 (T): CA 67.517 67.517 67.088 0.429 RESID 52 (T): CB 69.051 69.051 68.698 0.353 RESID 52 (T): H 8.248 8.248 8.777 -0.529 RESID 53 (V): N 123.008 123.008 122.405 0.603 RESID 53 (V): HA 3.748 3.748 3.682 0.066 RESID 53 (V): C 178.474 178.474 176.805 1.669 RESID 53 (V): CA 67.455 67.455 66.520 0.935 RESID 53 (V): CB 31.840 31.840 31.453 0.387 RESID 53 (V): H 8.634 8.634 8.876 -0.242 RESID 54 (F): N 119.554 119.554 117.724 1.830 RESID 54 (F): HA 4.410 4.410 4.164 0.246 RESID 54 (F): C 179.173 179.173 176.738 2.435 RESID 54 (F): CA 61.087 61.087 61.427 -0.340 RESID 54 (F): CB 38.790 38.790 38.795 -0.005 RESID 54 (F): H 8.860 8.860 7.632 1.228 RESID 55 (R): N 118.355 118.355 116.135 2.220 RESID 55 (R): HA 4.120 4.120 4.297 -0.177 RESID 55 (R): C 178.719 178.719 176.198 2.521 RESID 55 (R): CA 58.976 58.976 56.800 2.176 RESID 55 (R): CB 30.078 30.078 30.516 -0.438 RESID 55 (R): H 8.296 8.296 7.478 0.818 RESID 56 (K): N 119.698 119.698 117.913 1.785 RESID 56 (K): HA 4.293 4.293 4.337 -0.044 RESID 56 (K): C 178.742 178.742 176.898 1.844 RESID 56 (K): CA 59.051 59.051 57.691 1.360 RESID 56 (K): CB 32.771 32.771 34.155 -1.384 RESID 56 (K): H 8.377 8.377 8.115 0.262 RESID 57 (K): N 119.104 119.104 119.032 0.072 RESID 57 (K): HA 4.345 4.345 4.390 -0.045 RESID 57 (K): C 178.311 178.311 177.535 0.776 RESID 57 (K): CA 58.132 58.132 57.696 0.436 RESID 57 (K): CB 32.690 32.690 34.117 -1.427 RESID 57 (K): H 8.610 8.610 8.101 0.509 RESID 58 (G): N 106.684 106.684 106.332 0.352 RESID 58 (G): C 174.451 174.451 175.077 -0.626 RESID 58 (G): CA 45.913 45.913 46.501 -0.588 RESID 58 (G): H 8.154 8.154 7.646 0.508 RESID 59 (H): N 116.995 116.995 118.402 -1.407 RESID 59 (H): HA 4.775 4.775 4.317 0.458 RESID 59 (H): C 174.529 174.529 175.177 -0.648 RESID 59 (H): CA 56.140 56.140 57.205 -1.065 RESID 59 (H): CB 28.627 28.627 29.617 -0.990 RESID 59 (H): H 8.106 8.106 8.232 -0.126 RESID 60 (H): N 117.887 117.887 118.466 -0.579 RESID 60 (H): HA 4.846 4.846 4.395 0.451 RESID 60 (H): C 174.247 174.247 173.663 0.584 RESID 60 (H): CA 55.907 55.907 54.077 1.830 RESID 60 (H): CB 29.050 29.050 30.088 -1.038 RESID 60 (H): H 8.425 8.425 7.389 1.036 RESID 61 (H): N 118.329 118.329 124.257 -5.928 RESID 61 (H): HA 4.873 4.873 4.443 0.430 RESID 61 (H): C 174.139 174.139 175.049 -0.910 RESID 61 (H): CA 55.794 55.794 57.373 -1.579 RESID 61 (H): CB 29.270 29.270 30.569 -1.299 RESID 61 (H): H 8.573 8.573 8.610 -0.037 RESID 62 (H): N 118.968 118.968 119.640 -0.672 RESID 62 (H): HA 4.875 4.875 4.396 0.479 RESID 62 (H): C 173.827 173.827 176.307 -2.480 RESID 62 (H): CA 55.768 55.768 57.984 -2.216 RESID 62 (H): CB 29.268 29.268 30.376 -1.108 RESID 62 (H): H 8.662 8.662 8.650 0.012 RESID 63 (H): N 118.949 118.949 119.347 -0.398 RESID 63 (H): HA 4.850 4.850 4.736 0.114 RESID 63 (H): C 173.433 173.433 174.858 -1.425 RESID 63 (H): CA 55.789 55.789 56.179 -0.390 RESID 63 (H): CB 29.462 29.462 29.238 0.224 RESID 63 (H): H 8.518 8.518 8.833 -0.315 N HA C CA CB H RESID 3 (E): 3.500 0.510 1.438 -1.002 -0.396 -0.400 RESID 4 (G): -2.746 ----- 1.427 -0.205 ----- 0.000 RESID 5 (G): -1.727 ----- 0.582 -0.253 ----- -0.419 RESID 6 (D): -3.378 0.192 -0.144 -1.270 -4.095 0.080 RESID 7 (F): 1.002 0.430 1.504 0.186 0.432 -0.048 RESID 8 (D): -5.311 -0.023 -0.903 0.482 -4.007 -0.214 RESID 9 (N): -0.557 0.582 0.532 -1.447 0.640 -0.312 RESID 10 (Y): -0.839 0.758 0.129 -1.076 0.495 -0.033 RESID 11 (Y): 4.990 0.512 1.175 0.314 3.104 -0.394 RESID 12 (G): 3.148 ----- 0.937 0.083 ----- 0.049 RESID 13 (A): 0.781 0.209 1.100 0.174 -1.224 -0.356 RESID 14 (D): -1.294 0.179 -2.257 -1.227 -2.986 0.221 RESID 15 (N): -0.421 0.540 -0.621 -1.856 0.063 -0.504 RESID 16 (Q): 3.469 0.207 0.000 -0.011 0.101 0.179 RESID 17 (S): -1.156 0.194 -1.079 -0.563 -0.549 0.072 RESID 18 (E): -1.886 0.409 -0.912 -1.651 -0.868 0.064 RESID 19 (C): 2.558 0.206 -0.724 -1.077 -0.939 0.107 RESID 20 (E): 0.777 -0.002 -0.750 0.864 -1.606 -0.244 RESID 21 (Y): -3.673 0.332 -0.097 -1.885 -0.049 -0.652 RESID 22 (T): 2.663 0.138 0.313 -0.007 0.890 0.159 RESID 23 (D): -0.077 0.060 -0.926 -2.056 -4.276 0.419 RESID 24 (W): -1.008 0.585 0.688 -1.516 -0.665 -0.328 RESID 25 (K): 3.032 1.660 -0.035 0.043 0.683 0.992 RESID 26 (S): 0.201 0.238 -0.563 -1.024 -0.643 0.335 RESID 27 (S): -1.067 0.093 -0.882 0.680 0.612 -0.471 RESID 28 (G): -0.194 ----- 0.334 1.070 ----- 0.102 RESID 29 (A): -0.740 -0.026 0.119 0.290 -0.193 0.080 RESID 30 (L): 5.514 -0.139 -0.353 0.022 -0.073 0.331 RESID 31 (I): -3.662 0.226 0.188 -3.368 1.649 -0.442 RESID 32 (P): ----- 0.290 -0.708 -0.869 0.430 ----- RESID 33 (A): -2.005 0.288 -0.847 -0.246 -0.312 -0.889 RESID 34 (I): -1.960 0.450 -1.132 -1.009 1.006 -0.050 RESID 35 (Y): -0.494 0.351 -0.847 -1.126 -0.184 0.070 RESID 36 (M): -1.545 0.355 -1.008 -0.185 -0.177 -0.728 RESID 37 (L): 1.102 0.250 1.156 1.142 -0.182 0.112 RESID 38 (V): 2.738 -0.302 3.560 4.395 -0.102 0.257 RESID 39 (F): 1.689 -0.333 3.505 3.212 -3.823 0.187 RESID 40 (L): 7.155 -0.562 4.575 3.248 0.095 0.647 RESID 41 (L): 2.576 -0.139 2.373 2.036 -1.217 1.630 RESID 42 (G): 2.559 ----- 2.101 1.472 ----- 0.179 RESID 43 (T): 1.723 -0.218 3.003 3.772 0.801 0.436 RESID 44 (T): -1.637 -0.035 1.122 0.783 -0.782 0.225 RESID 45 (G): 0.858 ----- 0.280 1.457 ----- -0.061 RESID 46 (N): -1.374 -0.071 -0.394 0.578 -0.814 0.038 RESID 47 (G): -2.375 ----- -1.635 -0.318 ----- -0.251 RESID 48 (L): -0.116 0.343 1.758 0.619 0.284 0.221 RESID 49 (V): 2.336 0.111 -0.179 0.301 0.476 0.502 RESID 50 (L): 1.224 0.198 -0.829 0.762 0.419 -0.328 RESID 51 (W): -3.623 0.153 0.315 -0.767 -0.272 0.306 RESID 52 (T): -2.621 0.253 -0.759 0.429 0.353 -0.529 RESID 53 (V): 0.603 0.066 1.669 0.935 0.387 -0.242 RESID 54 (F): 1.830 0.246 2.435 -0.340 -0.005 1.228 RESID 55 (R): 2.220 -0.177 2.521 2.176 -0.438 0.818 RESID 56 (K): 1.785 -0.044 1.844 1.360 -1.384 0.262 RESID 57 (K): 0.072 -0.045 0.776 0.436 -1.427 0.509 RESID 58 (G): 0.352 ----- -0.626 -0.588 ----- 0.508 RESID 59 (H): -1.407 0.458 -0.648 -1.065 -0.990 -0.126 RESID 60 (H): -0.579 0.451 0.584 1.830 -1.038 1.036 RESID 61 (H): -5.928 0.430 -0.910 -1.579 -1.299 -0.037 RESID 62 (H): -0.672 0.479 -2.480 -2.216 -1.108 0.012 RESID 63 (H): -0.398 0.114 -1.425 -0.390 0.224 -0.315 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 61 Average Difference: -0.138 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 66 Average Difference: -0.200 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.457 ppm Count: 62 Average Difference: -0.301 +/- 1.437 ppm DATA CS_STAT_INFO CA RMS: 1.454 ppm Count: 62 Average Difference: -0.056 +/- 1.465 ppm DATA CS_STAT_INFO CB RMS: 1.446 ppm Count: 54 Average Difference: 0.485 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 61 Average Difference: -0.074 +/- 0.468 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.301 0.021 RESID 2 (E): HA 4.678 4.678 4.675 0.003 RESID 2 (E): C 175.160 175.160 176.656 -1.496 RESID 2 (E): CA 56.093 56.093 56.323 -0.230 RESID 2 (E): CB 29.175 29.175 30.535 -1.361 RESID 2 (E): H 8.641 8.641 8.457 0.184 RESID 3 (E): N 121.391 121.391 119.391 2.000 RESID 3 (E): HA 4.630 4.630 4.049 0.581 RESID 3 (E): C 176.097 176.097 175.697 0.400 RESID 3 (E): CA 56.087 56.087 57.017 -0.930 RESID 3 (E): CB 29.184 29.184 29.629 -0.445 RESID 3 (E): H 8.448 8.448 8.639 -0.191 RESID 4 (G): N 109.002 109.002 107.633 1.369 RESID 4 (G): C 174.407 174.407 174.527 -0.120 RESID 4 (G): CA 45.445 45.445 45.573 -0.128 RESID 4 (G): H 8.333 8.333 8.941 -0.608 RESID 5 (G): N 107.419 107.419 108.397 -0.978 RESID 5 (G): C 173.914 173.914 173.278 0.636 RESID 5 (G): CA 45.490 45.490 45.083 0.407 RESID 5 (G): H 8.120 8.120 8.328 -0.208 RESID 6 (D): N 117.918 117.918 118.529 -0.611 RESID 6 (D): HA 4.906 4.906 4.640 0.266 RESID 6 (D): C 175.114 175.114 175.006 0.108 RESID 6 (D): CA 53.119 53.119 53.722 -0.604 RESID 6 (D): CB 37.959 37.959 41.100 -3.141 RESID 6 (D): H 8.204 8.204 8.329 -0.125 RESID 7 (F): N 119.801 119.801 121.809 -2.008 RESID 7 (F): HA 4.710 4.710 4.360 0.350 RESID 7 (F): C 175.789 175.789 175.826 -0.037 RESID 7 (F): CA 58.676 58.676 59.606 -0.930 RESID 7 (F): CB 39.169 39.169 38.951 0.218 RESID 7 (F): H 8.072 8.072 8.383 -0.311 RESID 8 (D): N 117.963 117.963 124.554 -6.591 RESID 8 (D): HA 4.777 4.777 4.700 0.077 RESID 8 (D): C 174.919 174.919 176.734 -1.815 RESID 8 (D): CA 53.580 53.580 54.520 -0.940 RESID 8 (D): CB 37.723 37.723 42.693 -4.970 RESID 8 (D): H 8.184 8.184 8.747 -0.563 RESID 9 (N): N 117.736 117.736 119.322 -1.586 RESID 9 (N): HA 4.790 4.790 4.283 0.507 RESID 9 (N): C 174.974 174.974 176.815 -1.841 RESID 9 (N): CA 53.736 53.736 55.350 -1.614 RESID 9 (N): CB 38.570 38.570 37.427 1.143 RESID 9 (N): H 8.080 8.080 8.503 -0.423 RESID 10 (Y): N 119.580 119.580 124.560 -4.980 RESID 10 (Y): HA 4.626 4.626 4.502 0.124 RESID 10 (Y): C 175.935 175.935 174.817 1.118 RESID 10 (Y): CA 58.779 58.779 58.763 0.016 RESID 10 (Y): CB 38.514 38.514 37.896 0.618 RESID 10 (Y): H 7.869 7.869 8.202 -0.333 RESID 11 (Y): N 120.254 120.254 118.921 1.333 RESID 11 (Y): HA 4.619 4.619 4.419 0.200 RESID 11 (Y): C 176.666 176.666 174.618 2.048 RESID 11 (Y): CA 58.856 58.856 58.265 0.591 RESID 11 (Y): CB 38.488 38.488 39.924 -1.436 RESID 11 (Y): H 7.906 7.906 8.040 -0.134 RESID 12 (G): N 108.226 108.226 106.776 1.450 RESID 12 (G): C 174.314 174.314 173.009 1.305 RESID 12 (G): CA 45.780 45.780 45.849 -0.069 RESID 12 (G): H 7.817 7.817 7.669 0.148 RESID 13 (A): N 122.970 122.970 122.540 0.430 RESID 13 (A): HA 4.470 4.470 4.565 -0.095 RESID 13 (A): C 178.137 178.137 177.598 0.539 RESID 13 (A): CA 53.450 53.450 52.723 0.727 RESID 13 (A): CB 18.683 18.683 20.067 -1.385 RESID 13 (A): H 7.913 7.913 7.593 0.320 RESID 14 (D): N 116.374 116.374 118.284 -1.910 RESID 14 (D): HA 4.875 4.875 4.493 0.382 RESID 14 (D): C 175.450 175.450 177.483 -2.033 RESID 14 (D): CA 53.640 53.640 55.077 -1.437 RESID 14 (D): CB 37.862 37.862 40.158 -2.296 RESID 14 (D): H 8.348 8.348 8.524 -0.176 RESID 15 (N): N 118.423 118.423 116.949 1.474 RESID 15 (N): HA 4.870 4.870 4.420 0.450 RESID 15 (N): C 176.054 176.054 176.690 -0.636 RESID 15 (N): CA 54.428 54.428 55.867 -1.439 RESID 15 (N): CB 38.682 38.682 37.632 1.050 RESID 15 (N): H 8.272 8.272 8.721 -0.449 RESID 16 (Q): N 120.129 120.129 115.732 4.397 RESID 16 (Q): HA 4.416 4.416 4.232 0.184 RESID 16 (Q): C 177.337 177.337 176.847 0.490 RESID 16 (Q): CA 58.256 58.256 57.915 0.341 RESID 16 (Q): CB 28.784 28.784 29.166 -0.382 RESID 16 (Q): H 8.481 8.481 8.378 0.103 RESID 17 (S): N 115.051 115.051 117.634 -2.583 RESID 17 (S): HA 4.505 4.505 4.175 0.330 RESID 17 (S): C 175.596 175.596 176.431 -0.835 RESID 17 (S): CA 60.767 60.767 61.661 -0.894 RESID 17 (S): CB 63.325 63.325 63.169 0.156 RESID 17 (S): H 8.380 8.380 7.944 0.436 RESID 18 (E): N 120.901 120.901 121.366 -0.465 RESID 18 (E): HA 4.459 4.459 4.061 0.398 RESID 18 (E): C 177.867 177.867 178.851 -0.984 RESID 18 (E): CA 58.223 58.223 59.216 -0.993 RESID 18 (E): CB 28.065 28.065 28.824 -0.759 RESID 18 (E): H 8.233 8.233 8.395 -0.162 RESID 19 (C): N 118.899 118.899 116.654 2.245 RESID 19 (C): HA 4.476 4.476 4.507 -0.031 RESID 19 (C): C 175.896 175.896 176.304 -0.408 RESID 19 (C): CA 61.262 61.262 61.392 -0.130 RESID 19 (C): CB 27.059 27.059 27.005 0.054 RESID 19 (C): H 8.245 8.245 8.093 0.152 RESID 20 (E): N 120.324 120.324 119.321 1.003 RESID 20 (E): HA 4.327 4.327 4.427 -0.100 RESID 20 (E): C 177.163 177.163 178.527 -1.364 RESID 20 (E): CA 58.372 58.372 57.877 0.495 RESID 20 (E): CB 28.044 28.044 30.095 -2.051 RESID 20 (E): H 8.299 8.299 8.435 -0.136 RESID 21 (Y): N 118.601 118.601 121.776 -3.175 RESID 21 (Y): HA 4.605 4.605 4.561 0.044 RESID 21 (Y): C 177.166 177.166 177.266 -0.100 RESID 21 (Y): CA 60.406 60.406 61.633 -1.228 RESID 21 (Y): CB 38.478 38.478 38.651 -0.173 RESID 21 (Y): H 8.165 8.165 8.930 -0.765 RESID 22 (T): N 112.362 112.362 112.893 -0.531 RESID 22 (T): HA 4.203 4.203 3.660 0.543 RESID 22 (T): C 176.226 176.226 175.405 0.821 RESID 22 (T): CA 64.825 64.825 64.850 -0.025 RESID 22 (T): CB 69.471 69.471 68.299 1.172 RESID 22 (T): H 8.063 8.063 7.708 0.355 RESID 23 (D): N 121.414 121.414 120.570 0.844 RESID 23 (D): HA 4.743 4.743 4.634 0.109 RESID 23 (D): C 176.664 176.664 177.497 -0.833 RESID 23 (D): CA 55.159 55.159 55.636 -0.477 RESID 23 (D): CB 37.475 37.475 41.217 -3.741 RESID 23 (D): H 8.355 8.355 7.749 0.606 RESID 24 (W): N 121.858 121.858 123.611 -1.753 RESID 24 (W): HA 4.640 4.640 4.094 0.546 RESID 24 (W): C 178.311 178.311 177.773 0.538 RESID 24 (W): CA 59.644 59.644 61.290 -1.646 RESID 24 (W): CB 28.743 28.743 29.165 -0.422 RESID 24 (W): H 8.363 8.363 8.653 -0.290 RESID 25 (K): N 120.099 120.099 115.864 4.235 RESID 25 (K): HA 4.076 4.076 2.935 1.141 RESID 25 (K): C 177.946 177.946 178.438 -0.492 RESID 25 (K): CA 58.134 58.134 58.630 -0.497 RESID 25 (K): CB 32.270 32.270 31.384 0.887 RESID 25 (K): H 8.291 8.291 7.307 0.984 RESID 26 (S): N 113.558 113.558 114.064 -0.506 RESID 26 (S): HA 4.541 4.541 4.362 0.179 RESID 26 (S): C 175.212 175.212 176.468 -1.256 RESID 26 (S): CA 59.813 59.813 60.607 -0.794 RESID 26 (S): CB 63.672 63.672 63.953 -0.281 RESID 26 (S): H 8.088 8.088 7.769 0.319 RESID 27 (S): N 116.456 116.456 117.638 -1.182 RESID 27 (S): HA 4.534 4.534 4.361 0.173 RESID 27 (S): C 175.216 175.216 175.757 -0.541 RESID 27 (S): CA 60.042 60.042 60.503 -0.461 RESID 27 (S): CB 63.782 63.782 63.003 0.779 RESID 27 (S): H 8.025 8.025 8.686 -0.661 RESID 28 (G): N 108.769 108.769 107.555 1.214 RESID 28 (G): C 174.198 174.198 174.255 -0.057 RESID 28 (G): CA 45.875 45.875 44.936 0.939 RESID 28 (G): H 8.051 8.051 7.684 0.367 RESID 29 (A): N 121.719 121.719 123.931 -2.212 RESID 29 (A): HA 4.411 4.411 4.469 -0.058 RESID 29 (A): C 177.554 177.554 176.370 1.184 RESID 29 (A): CA 53.085 53.085 52.324 0.761 RESID 29 (A): CB 18.774 18.774 17.619 1.155 RESID 29 (A): H 7.749 7.749 7.615 0.134 RESID 30 (L): N 118.220 118.220 112.167 6.053 RESID 30 (L): HA 4.546 4.546 4.501 0.045 RESID 30 (L): C 176.978 176.978 177.065 -0.087 RESID 30 (L): CA 55.667 55.667 55.966 -0.299 RESID 30 (L): CB 42.756 42.756 42.232 0.524 RESID 30 (L): H 7.660 7.660 7.290 0.370 RESID 31 (I): N 118.934 118.934 122.280 -3.346 RESID 31 (I): HA 4.385 4.385 4.156 0.229 RESID 31 (I): C 175.025 175.025 174.792 0.233 RESID 31 (I): CA 62.676 62.676 66.440 -3.764 RESID 31 (I): CB 37.571 37.571 36.101 1.470 RESID 31 (I): H 7.446 7.446 7.577 -0.131 RESID 32 (P): HA 4.479 4.479 4.253 0.226 RESID 32 (P): C 177.601 177.601 177.922 -0.321 RESID 32 (P): CA 65.320 65.320 65.949 -0.629 RESID 32 (P): CB 31.235 31.235 30.802 0.433 RESID 33 (A): N 118.822 118.822 121.853 -3.031 RESID 33 (A): HA 4.367 4.367 4.096 0.271 RESID 33 (A): C 179.269 179.269 179.780 -0.511 RESID 33 (A): CA 54.817 54.817 55.195 -0.378 RESID 33 (A): CB 17.892 17.892 18.240 -0.348 RESID 33 (A): H 7.293 7.293 7.543 -0.250 RESID 34 (I): N 116.953 116.953 118.849 -1.896 RESID 34 (I): HA 4.090 4.090 3.694 0.396 RESID 34 (I): C 177.061 177.061 178.511 -1.450 RESID 34 (I): CA 63.985 63.985 64.910 -0.925 RESID 34 (I): CB 38.119 38.119 37.101 1.018 RESID 34 (I): H 7.766 7.766 7.977 -0.211 RESID 35 (Y): N 118.432 118.432 119.654 -1.222 RESID 35 (Y): HA 4.368 4.368 4.099 0.269 RESID 35 (Y): C 178.052 178.052 178.544 -0.492 RESID 35 (Y): CA 61.122 61.122 62.505 -1.383 RESID 35 (Y): CB 37.936 37.936 38.431 -0.495 RESID 35 (Y): H 7.988 7.988 7.755 0.233 RESID 36 (M): N 117.042 117.042 118.191 -1.149 RESID 36 (M): HA 4.534 4.534 4.216 0.318 RESID 36 (M): C 177.734 177.734 178.837 -1.103 RESID 36 (M): CA 58.272 58.272 57.788 0.484 RESID 36 (M): CB 31.979 31.979 32.117 -0.138 RESID 36 (M): H 7.934 7.934 8.785 -0.851 RESID 37 (L): N 120.539 120.539 120.218 0.321 RESID 37 (L): HA 4.343 4.343 4.053 0.290 RESID 37 (L): C 178.746 178.746 178.467 0.279 RESID 37 (L): CA 58.712 58.712 58.417 0.295 RESID 37 (L): CB 42.038 42.038 42.062 -0.024 RESID 37 (L): H 8.013 8.013 8.694 -0.681 RESID 38 (V): N 117.729 117.729 117.047 0.682 RESID 38 (V): HA 3.777 3.777 3.977 -0.200 RESID 38 (V): C 179.009 179.009 177.119 1.890 RESID 38 (V): CA 67.199 67.199 64.917 2.282 RESID 38 (V): CB 31.665 31.665 32.099 -0.434 RESID 38 (V): H 8.360 8.360 7.664 0.696 RESID 39 (F): N 120.549 120.549 122.527 -1.978 RESID 39 (F): HA 4.425 4.425 4.444 -0.019 RESID 39 (F): C 179.129 179.129 177.028 2.101 RESID 39 (F): CA 61.522 61.522 61.694 -0.172 RESID 39 (F): CB 39.103 39.103 39.989 -0.886 RESID 39 (F): H 8.225 8.225 7.997 0.228 RESID 40 (L): N 122.778 122.778 115.874 6.904 RESID 40 (L): HA 4.167 4.167 4.330 -0.163 RESID 40 (L): C 180.673 180.673 176.972 3.701 RESID 40 (L): CA 58.638 58.638 57.127 1.511 RESID 40 (L): CB 42.164 42.164 41.016 1.148 RESID 40 (L): H 8.874 8.874 8.334 0.540 RESID 41 (L): N 122.144 122.144 119.174 2.970 RESID 41 (L): HA 4.236 4.236 4.451 -0.215 RESID 41 (L): C 180.709 180.709 178.422 2.287 RESID 41 (L): CA 58.470 58.470 56.567 1.903 RESID 41 (L): CB 41.778 41.778 42.929 -1.151 RESID 41 (L): H 9.193 9.193 7.564 1.629 RESID 42 (G): N 107.124 107.124 103.992 3.132 RESID 42 (G): C 176.537 176.537 174.451 2.086 RESID 42 (G): CA 46.733 46.733 45.587 1.146 RESID 42 (G): H 8.755 8.755 7.805 0.950 RESID 43 (T): N 113.411 113.411 115.270 -1.859 RESID 43 (T): HA 4.299 4.299 4.497 -0.198 RESID 43 (T): C 176.797 176.797 174.069 2.728 RESID 43 (T): CA 64.990 64.990 60.892 4.098 RESID 43 (T): CB 69.731 69.731 68.957 0.774 RESID 43 (T): H 8.179 8.179 7.786 0.393 RESID 44 (T): N 114.667 114.667 116.678 -2.011 RESID 44 (T): HA 4.366 4.366 4.511 -0.145 RESID 44 (T): C 176.375 176.375 175.237 1.138 RESID 44 (T): CA 64.833 64.833 64.334 0.499 RESID 44 (T): CB 69.988 69.988 70.865 -0.877 RESID 44 (T): H 8.026 8.026 7.849 0.177 RESID 45 (G): N 109.336 109.336 109.651 -0.315 RESID 45 (G): C 174.924 174.924 174.978 -0.054 RESID 45 (G): CA 46.727 46.727 45.419 1.308 RESID 45 (G): H 8.261 8.261 8.324 -0.063 RESID 46 (N): N 117.547 117.547 119.109 -1.562 RESID 46 (N): HA 4.739 4.739 4.530 0.209 RESID 46 (N): C 176.815 176.815 177.163 -0.348 RESID 46 (N): CA 55.350 55.350 55.269 0.081 RESID 46 (N): CB 38.493 38.493 37.790 0.703 RESID 46 (N): H 8.083 8.083 7.952 0.131 RESID 47 (G): N 106.960 106.960 108.652 -1.692 RESID 47 (G): C 175.001 175.001 175.977 -0.976 RESID 47 (G): CA 46.987 46.987 46.714 0.273 RESID 47 (G): H 8.318 8.318 8.226 0.092 RESID 48 (L): N 120.991 120.991 122.157 -1.166 RESID 48 (L): HA 4.489 4.489 4.054 0.435 RESID 48 (L): C 180.375 180.375 178.824 1.551 RESID 48 (L): CA 58.248 58.248 57.747 0.501 RESID 48 (L): CB 42.047 42.047 41.893 0.154 RESID 48 (L): H 7.999 7.999 7.599 0.400 RESID 49 (V): N 121.040 121.040 119.027 2.013 RESID 49 (V): HA 3.833 3.833 3.720 0.113 RESID 49 (V): C 178.016 178.016 177.962 0.054 RESID 49 (V): CA 67.217 67.217 66.769 0.448 RESID 49 (V): CB 31.940 31.940 31.542 0.398 RESID 49 (V): H 7.989 7.989 7.463 0.526 RESID 50 (L): N 119.986 119.986 119.240 0.746 RESID 50 (L): HA 4.197 4.197 3.990 0.207 RESID 50 (L): C 178.823 178.823 179.640 -0.817 RESID 50 (L): CA 58.690 58.690 57.845 0.845 RESID 50 (L): CB 41.665 41.665 41.367 0.298 RESID 50 (L): H 7.926 7.926 7.987 -0.061 RESID 51 (W): N 117.842 117.842 121.483 -3.641 RESID 51 (W): HA 4.687 4.687 4.513 0.174 RESID 51 (W): C 178.729 178.729 178.425 0.304 RESID 51 (W): CA 60.380 60.380 61.115 -0.735 RESID 51 (W): CB 29.541 29.541 30.017 -0.476 RESID 51 (W): H 8.525 8.525 8.536 -0.011 RESID 52 (T): N 114.722 114.722 117.958 -3.236 RESID 52 (T): HA 4.007 4.007 3.712 0.295 RESID 52 (T): C 176.228 176.228 176.599 -0.371 RESID 52 (T): CA 67.517 67.517 67.648 -0.131 RESID 52 (T): CB 69.051 69.051 69.117 -0.066 RESID 52 (T): H 8.248 8.248 8.724 -0.476 RESID 53 (V): N 123.008 123.008 120.945 2.063 RESID 53 (V): HA 3.748 3.748 3.669 0.079 RESID 53 (V): C 178.474 178.474 177.326 1.148 RESID 53 (V): CA 67.455 67.455 67.304 0.151 RESID 53 (V): CB 31.840 31.840 31.395 0.445 RESID 53 (V): H 8.634 8.634 8.756 -0.122 RESID 54 (F): N 119.554 119.554 118.340 1.214 RESID 54 (F): HA 4.410 4.410 4.164 0.246 RESID 54 (F): C 179.173 179.173 176.902 2.271 RESID 54 (F): CA 61.087 61.087 61.526 -0.439 RESID 54 (F): CB 38.790 38.790 38.613 0.177 RESID 54 (F): H 8.860 8.860 7.700 1.160 RESID 55 (R): N 118.355 118.355 117.079 1.276 RESID 55 (R): HA 4.120 4.120 4.261 -0.141 RESID 55 (R): C 178.719 178.719 176.836 1.883 RESID 55 (R): CA 58.976 58.976 57.264 1.712 RESID 55 (R): CB 30.078 30.078 30.825 -0.747 RESID 55 (R): H 8.296 8.296 7.588 0.708 RESID 56 (K): N 119.698 119.698 119.519 0.179 RESID 56 (K): HA 4.293 4.293 4.422 -0.129 RESID 56 (K): C 178.742 178.742 177.261 1.481 RESID 56 (K): CA 59.051 59.051 58.454 0.597 RESID 56 (K): CB 32.771 32.771 33.438 -0.667 RESID 56 (K): H 8.377 8.377 8.109 0.268 RESID 57 (K): N 119.104 119.104 120.045 -0.941 RESID 57 (K): HA 4.345 4.345 4.402 -0.057 RESID 57 (K): C 178.311 178.311 178.399 -0.088 RESID 57 (K): CA 58.132 58.132 57.736 0.396 RESID 57 (K): CB 32.690 32.690 33.416 -0.726 RESID 57 (K): H 8.610 8.610 8.430 0.180 RESID 58 (G): N 106.684 106.684 107.470 -0.786 RESID 58 (G): C 174.451 174.451 174.742 -0.291 RESID 58 (G): CA 45.913 45.913 46.404 -0.492 RESID 58 (G): H 8.154 8.154 7.570 0.584 RESID 59 (H): N 116.995 116.995 119.994 -2.999 RESID 59 (H): HA 4.775 4.775 4.306 0.469 RESID 59 (H): C 174.529 174.529 176.867 -2.338 RESID 59 (H): CA 56.140 56.140 58.263 -2.123 RESID 59 (H): CB 28.627 28.627 30.048 -1.421 RESID 59 (H): H 8.106 8.106 8.234 -0.128 RESID 60 (H): N 117.887 117.887 116.707 1.180 RESID 60 (H): HA 4.846 4.846 4.084 0.762 RESID 60 (H): C 174.247 174.247 176.752 -2.505 RESID 60 (H): CA 55.907 55.907 59.360 -3.453 RESID 60 (H): CB 29.050 29.050 30.184 -1.134 RESID 60 (H): H 8.425 8.425 8.222 0.203 RESID 61 (H): N 118.329 118.329 115.685 2.644 RESID 61 (H): HA 4.873 4.873 4.112 0.761 RESID 61 (H): C 174.139 174.139 175.698 -1.559 RESID 61 (H): CA 55.794 55.794 58.442 -2.648 RESID 61 (H): CB 29.270 29.270 28.997 0.273 RESID 61 (H): H 8.573 8.573 8.463 0.110 RESID 62 (H): N 118.968 118.968 122.643 -3.675 RESID 62 (H): HA 4.875 4.875 4.376 0.499 RESID 62 (H): C 173.827 173.827 175.180 -1.353 RESID 62 (H): CA 55.768 55.768 56.226 -0.458 RESID 62 (H): CB 29.268 29.268 28.957 0.311 RESID 62 (H): H 8.662 8.662 8.701 -0.039 RESID 63 (H): N 118.949 118.949 123.051 -4.102 RESID 63 (H): HA 4.850 4.850 4.071 0.779 RESID 63 (H): C 173.433 173.433 173.865 -0.432 RESID 63 (H): CA 55.789 55.789 56.709 -0.920 RESID 63 (H): CB 29.462 29.462 28.126 1.336 RESID 63 (H): H 8.518 8.518 8.630 -0.112 N HA C CA CB H RESID 3 (E): 2.000 0.581 0.400 -0.930 -0.445 -0.191 RESID 4 (G): 1.369 ----- -0.120 -0.128 ----- -0.608 RESID 5 (G): -0.978 ----- 0.636 0.407 ----- -0.208 RESID 6 (D): -0.611 0.266 0.108 -0.604 -3.141 -0.125 RESID 7 (F): -2.008 0.350 -0.037 -0.930 0.218 -0.311 RESID 8 (D): -6.591 0.077 -1.815 -0.940 -4.970 -0.563 RESID 9 (N): -1.586 0.507 -1.841 -1.614 1.143 -0.423 RESID 10 (Y): -4.980 0.124 1.118 0.016 0.618 -0.333 RESID 11 (Y): 1.333 0.200 2.048 0.591 -1.436 -0.134 RESID 12 (G): 1.450 ----- 1.305 -0.069 ----- 0.148 RESID 13 (A): 0.430 -0.095 0.539 0.727 -1.385 0.320 RESID 14 (D): -1.910 0.382 -2.033 -1.437 -2.296 -0.176 RESID 15 (N): 1.474 0.450 -0.636 -1.439 1.050 -0.449 RESID 16 (Q): 4.397 0.184 0.490 0.341 -0.382 0.103 RESID 17 (S): -2.583 0.330 -0.835 -0.894 0.156 0.436 RESID 18 (E): -0.465 0.398 -0.984 -0.993 -0.759 -0.162 RESID 19 (C): 2.245 -0.031 -0.408 -0.130 0.054 0.152 RESID 20 (E): 1.003 -0.100 -1.364 0.495 -2.051 -0.136 RESID 21 (Y): -3.175 0.044 -0.100 -1.228 -0.173 -0.765 RESID 22 (T): -0.531 0.543 0.821 -0.025 1.172 0.355 RESID 23 (D): 0.844 0.109 -0.833 -0.477 -3.741 0.606 RESID 24 (W): -1.753 0.546 0.538 -1.646 -0.422 -0.290 RESID 25 (K): 4.235 1.141 -0.492 -0.497 0.887 0.984 RESID 26 (S): -0.506 0.179 -1.256 -0.794 -0.281 0.319 RESID 27 (S): -1.182 0.173 -0.541 -0.461 0.779 -0.661 RESID 28 (G): 1.214 ----- -0.057 0.939 ----- 0.367 RESID 29 (A): -2.212 -0.058 1.184 0.761 1.155 0.134 RESID 30 (L): 6.053 0.045 -0.087 -0.299 0.524 0.370 RESID 31 (I): -3.346 0.229 0.233 -3.764 1.470 -0.131 RESID 32 (P): ----- 0.226 -0.321 -0.629 0.433 ----- RESID 33 (A): -3.031 0.271 -0.511 -0.378 -0.348 -0.250 RESID 34 (I): -1.896 0.396 -1.450 -0.925 1.018 -0.211 RESID 35 (Y): -1.222 0.269 -0.492 -1.383 -0.495 0.233 RESID 36 (M): -1.149 0.318 -1.103 0.484 -0.138 -0.851 RESID 37 (L): 0.321 0.290 0.279 0.295 -0.024 -0.681 RESID 38 (V): 0.682 -0.200 1.890 2.282 -0.434 0.696 RESID 39 (F): -1.978 -0.019 2.101 -0.172 -0.886 0.228 RESID 40 (L): 6.904 -0.163 3.701 1.511 1.148 0.540 RESID 41 (L): 2.970 -0.215 2.287 1.903 -1.151 1.629 RESID 42 (G): 3.132 ----- 2.086 1.146 ----- 0.950 RESID 43 (T): -1.859 -0.198 2.728 4.098 0.774 0.393 RESID 44 (T): -2.011 -0.145 1.138 0.499 -0.877 0.177 RESID 45 (G): -0.315 ----- -0.054 1.308 ----- -0.063 RESID 46 (N): -1.562 0.209 -0.348 0.081 0.703 0.131 RESID 47 (G): -1.692 ----- -0.976 0.273 ----- 0.092 RESID 48 (L): -1.166 0.435 1.551 0.501 0.154 0.400 RESID 49 (V): 2.013 0.113 0.054 0.448 0.398 0.526 RESID 50 (L): 0.746 0.207 -0.817 0.845 0.298 -0.061 RESID 51 (W): -3.641 0.174 0.304 -0.735 -0.476 -0.011 RESID 52 (T): -3.236 0.295 -0.371 -0.131 -0.066 -0.476 RESID 53 (V): 2.063 0.079 1.148 0.151 0.445 -0.122 RESID 54 (F): 1.214 0.246 2.271 -0.439 0.177 1.160 RESID 55 (R): 1.276 -0.141 1.883 1.712 -0.747 0.708 RESID 56 (K): 0.179 -0.129 1.481 0.597 -0.667 0.268 RESID 57 (K): -0.941 -0.057 -0.088 0.396 -0.726 0.180 RESID 58 (G): -0.786 ----- -0.291 -0.492 ----- 0.584 RESID 59 (H): -2.999 0.469 -2.338 -2.123 -1.421 -0.128 RESID 60 (H): 1.180 0.762 -2.505 -3.453 -1.134 0.203 RESID 61 (H): 2.644 0.761 -1.559 -2.648 0.273 0.110 RESID 62 (H): -3.675 0.499 -1.353 -0.458 0.311 -0.039 RESID 63 (H): -4.102 0.779 -0.432 -0.920 1.336 -0.112 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 61 Average Difference: 0.300 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 66 Average Difference: -0.200 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.317 ppm Count: 62 Average Difference: -0.071 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 62 Average Difference: 0.187 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 54 Average Difference: 0.291 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 61 Average Difference: -0.082 +/- 0.473 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.667 -0.345 RESID 2 (E): HA 4.678 4.678 4.611 0.067 RESID 2 (E): C 175.160 175.160 175.798 -0.638 RESID 2 (E): CA 56.093 56.093 56.306 -0.213 RESID 2 (E): CB 29.175 29.175 29.922 -0.747 RESID 2 (E): H 8.641 8.641 8.605 0.036 RESID 3 (E): N 121.391 121.391 120.644 0.747 RESID 3 (E): HA 4.630 4.630 4.598 0.032 RESID 3 (E): C 176.097 176.097 175.477 0.620 RESID 3 (E): CA 56.087 56.087 56.041 0.046 RESID 3 (E): CB 29.184 29.184 31.250 -2.066 RESID 3 (E): H 8.448 8.448 8.446 0.002 RESID 4 (G): N 109.002 109.002 108.863 0.139 RESID 4 (G): C 174.407 174.407 173.165 1.242 RESID 4 (G): CA 45.445 45.445 44.973 0.472 RESID 4 (G): H 8.333 8.333 8.479 -0.146 RESID 5 (G): N 107.419 107.419 109.272 -1.853 RESID 5 (G): C 173.914 173.914 173.406 0.508 RESID 5 (G): CA 45.490 45.490 45.396 0.094 RESID 5 (G): H 8.120 8.120 8.740 -0.620 RESID 6 (D): N 117.918 117.918 118.804 -0.886 RESID 6 (D): HA 4.906 4.906 4.676 0.230 RESID 6 (D): C 175.114 175.114 174.753 0.361 RESID 6 (D): CA 53.119 53.119 53.141 -0.021 RESID 6 (D): CB 37.959 37.959 40.658 -2.699 RESID 6 (D): H 8.204 8.204 8.199 0.005 RESID 7 (F): N 119.801 119.801 120.426 -0.625 RESID 7 (F): HA 4.710 4.710 4.293 0.417 RESID 7 (F): C 175.789 175.789 177.164 -1.375 RESID 7 (F): CA 58.676 58.676 59.397 -0.721 RESID 7 (F): CB 39.169 39.169 40.319 -1.150 RESID 7 (F): H 8.072 8.072 8.116 -0.044 RESID 8 (D): N 117.963 117.963 119.887 -1.924 RESID 8 (D): HA 4.777 4.777 4.342 0.435 RESID 8 (D): C 174.919 174.919 177.608 -2.689 RESID 8 (D): CA 53.580 53.580 55.874 -2.295 RESID 8 (D): CB 37.723 37.723 40.363 -2.640 RESID 8 (D): H 8.184 8.184 8.812 -0.628 RESID 9 (N): N 117.736 117.736 118.067 -0.331 RESID 9 (N): HA 4.790 4.790 4.444 0.346 RESID 9 (N): C 174.974 174.974 175.948 -0.974 RESID 9 (N): CA 53.736 53.736 55.109 -1.373 RESID 9 (N): CB 38.570 38.570 38.441 0.129 RESID 9 (N): H 8.080 8.080 8.348 -0.268 RESID 10 (Y): N 119.580 119.580 122.709 -3.129 RESID 10 (Y): HA 4.626 4.626 4.283 0.343 RESID 10 (Y): C 175.935 175.935 175.196 0.739 RESID 10 (Y): CA 58.779 58.779 58.249 0.530 RESID 10 (Y): CB 38.514 38.514 36.414 2.100 RESID 10 (Y): H 7.869 7.869 7.733 0.136 RESID 11 (Y): N 120.254 120.254 124.019 -3.765 RESID 11 (Y): HA 4.619 4.619 4.045 0.574 RESID 11 (Y): C 176.666 176.666 175.375 1.291 RESID 11 (Y): CA 58.856 58.856 59.226 -0.370 RESID 11 (Y): CB 38.488 38.488 36.305 2.183 RESID 11 (Y): H 7.906 7.906 8.961 -1.055 RESID 12 (G): N 108.226 108.226 105.083 3.143 RESID 12 (G): C 174.314 174.314 173.619 0.695 RESID 12 (G): CA 45.780 45.780 45.743 0.037 RESID 12 (G): H 7.817 7.817 8.075 -0.258 RESID 13 (A): N 122.970 122.970 122.380 0.590 RESID 13 (A): HA 4.470 4.470 4.743 -0.273 RESID 13 (A): C 178.137 178.137 177.595 0.542 RESID 13 (A): CA 53.450 53.450 52.758 0.692 RESID 13 (A): CB 18.683 18.683 20.214 -1.531 RESID 13 (A): H 7.913 7.913 7.969 -0.056 RESID 14 (D): N 116.374 116.374 119.856 -3.482 RESID 14 (D): HA 4.875 4.875 4.503 0.372 RESID 14 (D): C 175.450 175.450 177.693 -2.243 RESID 14 (D): CA 53.640 53.640 56.852 -3.212 RESID 14 (D): CB 37.862 37.862 40.549 -2.687 RESID 14 (D): H 8.348 8.348 8.110 0.238 RESID 15 (N): N 118.423 118.423 117.452 0.971 RESID 15 (N): HA 4.870 4.870 4.496 0.374 RESID 15 (N): C 176.054 176.054 176.099 -0.045 RESID 15 (N): CA 54.428 54.428 55.612 -1.184 RESID 15 (N): CB 38.682 38.682 38.220 0.462 RESID 15 (N): H 8.272 8.272 8.935 -0.663 RESID 16 (Q): N 120.129 120.129 114.960 5.169 RESID 16 (Q): HA 4.416 4.416 4.352 0.064 RESID 16 (Q): C 177.337 177.337 176.210 1.127 RESID 16 (Q): CA 58.256 58.256 56.955 1.301 RESID 16 (Q): CB 28.784 28.784 28.931 -0.147 RESID 16 (Q): H 8.481 8.481 8.221 0.260 RESID 17 (S): N 115.051 115.051 116.436 -1.385 RESID 17 (S): HA 4.505 4.505 4.340 0.165 RESID 17 (S): C 175.596 175.596 176.575 -0.979 RESID 17 (S): CA 60.767 60.767 60.548 0.219 RESID 17 (S): CB 63.325 63.325 64.298 -0.973 RESID 17 (S): H 8.380 8.380 7.602 0.778 RESID 18 (E): N 120.901 120.901 121.130 -0.229 RESID 18 (E): HA 4.459 4.459 4.021 0.438 RESID 18 (E): C 177.867 177.867 178.244 -0.377 RESID 18 (E): CA 58.223 58.223 59.224 -1.001 RESID 18 (E): CB 28.065 28.065 28.992 -0.927 RESID 18 (E): H 8.233 8.233 8.741 -0.508 RESID 19 (C): N 118.899 118.899 117.235 1.664 RESID 19 (C): HA 4.476 4.476 4.307 0.169 RESID 19 (C): C 175.896 175.896 176.268 -0.372 RESID 19 (C): CA 61.262 61.262 61.751 -0.489 RESID 19 (C): CB 27.059 27.059 27.027 0.032 RESID 19 (C): H 8.245 8.245 8.244 0.001 RESID 20 (E): N 120.324 120.324 119.367 0.957 RESID 20 (E): HA 4.327 4.327 4.292 0.035 RESID 20 (E): C 177.163 177.163 177.514 -0.351 RESID 20 (E): CA 58.372 58.372 58.028 0.344 RESID 20 (E): CB 28.044 28.044 30.271 -2.227 RESID 20 (E): H 8.299 8.299 8.011 0.288 RESID 21 (Y): N 118.601 118.601 122.327 -3.726 RESID 21 (Y): HA 4.605 4.605 4.282 0.323 RESID 21 (Y): C 177.166 177.166 176.944 0.222 RESID 21 (Y): CA 60.406 60.406 62.338 -1.932 RESID 21 (Y): CB 38.478 38.478 38.514 -0.036 RESID 21 (Y): H 8.165 8.165 8.254 -0.089 RESID 22 (T): N 112.362 112.362 111.164 1.198 RESID 22 (T): HA 4.203 4.203 4.275 -0.072 RESID 22 (T): C 176.226 176.226 175.054 1.172 RESID 22 (T): CA 64.825 64.825 64.744 0.081 RESID 22 (T): CB 69.471 69.471 68.266 1.205 RESID 22 (T): H 8.063 8.063 8.121 -0.058 RESID 23 (D): N 121.414 121.414 122.133 -0.719 RESID 23 (D): HA 4.743 4.743 4.782 -0.039 RESID 23 (D): C 176.664 176.664 177.207 -0.543 RESID 23 (D): CA 55.159 55.159 57.153 -1.994 RESID 23 (D): CB 37.475 37.475 41.605 -4.130 RESID 23 (D): H 8.355 8.355 7.987 0.368 RESID 24 (W): N 121.858 121.858 122.933 -1.075 RESID 24 (W): HA 4.640 4.640 4.050 0.590 RESID 24 (W): C 178.311 178.311 177.520 0.791 RESID 24 (W): CA 59.644 59.644 61.104 -1.460 RESID 24 (W): CB 28.743 28.743 29.434 -0.691 RESID 24 (W): H 8.363 8.363 8.736 -0.373 RESID 25 (K): N 120.099 120.099 117.719 2.380 RESID 25 (K): HA 4.076 4.076 2.349 1.727 RESID 25 (K): C 177.946 177.946 177.850 0.096 RESID 25 (K): CA 58.134 58.134 58.211 -0.077 RESID 25 (K): CB 32.270 32.270 31.654 0.616 RESID 25 (K): H 8.291 8.291 7.267 1.024 RESID 26 (S): N 113.558 113.558 113.422 0.136 RESID 26 (S): HA 4.541 4.541 4.296 0.245 RESID 26 (S): C 175.212 175.212 176.370 -1.158 RESID 26 (S): CA 59.813 59.813 60.854 -1.041 RESID 26 (S): CB 63.672 63.672 64.161 -0.489 RESID 26 (S): H 8.088 8.088 7.781 0.307 RESID 27 (S): N 116.456 116.456 118.180 -1.724 RESID 27 (S): HA 4.534 4.534 4.361 0.173 RESID 27 (S): C 175.216 175.216 175.685 -0.469 RESID 27 (S): CA 60.042 60.042 60.527 -0.485 RESID 27 (S): CB 63.782 63.782 62.502 1.280 RESID 27 (S): H 8.025 8.025 8.635 -0.610 RESID 28 (G): N 108.769 108.769 108.251 0.518 RESID 28 (G): C 174.198 174.198 174.162 0.036 RESID 28 (G): CA 45.875 45.875 44.854 1.021 RESID 28 (G): H 8.051 8.051 7.846 0.205 RESID 29 (A): N 121.719 121.719 123.806 -2.087 RESID 29 (A): HA 4.411 4.411 4.458 -0.047 RESID 29 (A): C 177.554 177.554 176.416 1.138 RESID 29 (A): CA 53.085 53.085 52.362 0.723 RESID 29 (A): CB 18.774 18.774 17.701 1.073 RESID 29 (A): H 7.749 7.749 7.540 0.209 RESID 30 (L): N 118.220 118.220 112.129 6.091 RESID 30 (L): HA 4.546 4.546 4.492 0.054 RESID 30 (L): C 176.978 176.978 177.050 -0.072 RESID 30 (L): CA 55.667 55.667 55.913 -0.246 RESID 30 (L): CB 42.756 42.756 42.212 0.544 RESID 30 (L): H 7.660 7.660 7.252 0.408 RESID 31 (I): N 118.934 118.934 122.268 -3.334 RESID 31 (I): HA 4.385 4.385 4.140 0.245 RESID 31 (I): C 175.025 175.025 174.754 0.271 RESID 31 (I): CA 62.676 62.676 66.447 -3.771 RESID 31 (I): CB 37.571 37.571 36.064 1.507 RESID 31 (I): H 7.446 7.446 7.546 -0.100 RESID 32 (P): HA 4.479 4.479 4.241 0.238 RESID 32 (P): C 177.601 177.601 177.874 -0.273 RESID 32 (P): CA 65.320 65.320 65.940 -0.620 RESID 32 (P): CB 31.235 31.235 30.767 0.468 RESID 33 (A): N 118.822 118.822 121.792 -2.970 RESID 33 (A): HA 4.367 4.367 4.090 0.277 RESID 33 (A): C 179.269 179.269 179.729 -0.460 RESID 33 (A): CA 54.817 54.817 55.188 -0.371 RESID 33 (A): CB 17.892 17.892 18.224 -0.332 RESID 33 (A): H 7.293 7.293 7.484 -0.191 RESID 34 (I): N 116.953 116.953 118.949 -1.996 RESID 34 (I): HA 4.090 4.090 3.686 0.404 RESID 34 (I): C 177.061 177.061 178.502 -1.441 RESID 34 (I): CA 63.985 63.985 64.944 -0.959 RESID 34 (I): CB 38.119 38.119 37.114 1.005 RESID 34 (I): H 7.766 7.766 7.974 -0.208 RESID 35 (Y): N 118.432 118.432 119.541 -1.109 RESID 35 (Y): HA 4.368 4.368 4.099 0.269 RESID 35 (Y): C 178.052 178.052 178.593 -0.541 RESID 35 (Y): CA 61.122 61.122 62.390 -1.268 RESID 35 (Y): CB 37.936 37.936 38.420 -0.484 RESID 35 (Y): H 7.988 7.988 7.790 0.198 RESID 36 (M): N 117.042 117.042 117.831 -0.789 RESID 36 (M): HA 4.534 4.534 4.209 0.325 RESID 36 (M): C 177.734 177.734 178.829 -1.095 RESID 36 (M): CA 58.272 58.272 57.750 0.522 RESID 36 (M): CB 31.979 31.979 32.122 -0.143 RESID 36 (M): H 7.934 7.934 8.697 -0.763 RESID 37 (L): N 120.539 120.539 120.134 0.405 RESID 37 (L): HA 4.343 4.343 4.071 0.272 RESID 37 (L): C 178.746 178.746 178.512 0.234 RESID 37 (L): CA 58.712 58.712 58.345 0.367 RESID 37 (L): CB 42.038 42.038 42.109 -0.071 RESID 37 (L): H 8.013 8.013 8.593 -0.580 RESID 38 (V): N 117.729 117.729 116.459 1.270 RESID 38 (V): HA 3.777 3.777 3.935 -0.158 RESID 38 (V): C 179.009 179.009 176.436 2.573 RESID 38 (V): CA 67.199 67.199 64.510 2.689 RESID 38 (V): CB 31.665 31.665 32.241 -0.576 RESID 38 (V): H 8.360 8.360 7.724 0.636 RESID 39 (F): N 120.549 120.549 122.043 -1.494 RESID 39 (F): HA 4.425 4.425 4.370 0.055 RESID 39 (F): C 179.129 179.129 177.240 1.889 RESID 39 (F): CA 61.522 61.522 61.726 -0.204 RESID 39 (F): CB 39.103 39.103 40.706 -1.603 RESID 39 (F): H 8.225 8.225 8.181 0.044 RESID 40 (L): N 122.778 122.778 113.481 9.297 RESID 40 (L): HA 4.167 4.167 4.442 -0.275 RESID 40 (L): C 180.673 180.673 177.160 3.513 RESID 40 (L): CA 58.638 58.638 56.908 1.730 RESID 40 (L): CB 42.164 42.164 41.584 0.580 RESID 40 (L): H 8.874 8.874 8.248 0.626 RESID 41 (L): N 122.144 122.144 116.445 5.699 RESID 41 (L): HA 4.236 4.236 4.586 -0.350 RESID 41 (L): C 180.709 180.709 177.272 3.437 RESID 41 (L): CA 58.470 58.470 54.764 3.706 RESID 41 (L): CB 41.778 41.778 43.233 -1.456 RESID 41 (L): H 9.193 9.193 7.628 1.565 RESID 42 (G): N 107.124 107.124 106.513 0.611 RESID 42 (G): C 176.537 176.537 174.561 1.976 RESID 42 (G): CA 46.733 46.733 45.524 1.209 RESID 42 (G): H 8.755 8.755 7.537 1.218 RESID 43 (T): N 113.411 113.411 113.167 0.244 RESID 43 (T): HA 4.299 4.299 4.338 -0.039 RESID 43 (T): C 176.797 176.797 173.751 3.046 RESID 43 (T): CA 64.990 64.990 62.151 2.838 RESID 43 (T): CB 69.731 69.731 68.860 0.871 RESID 43 (T): H 8.179 8.179 7.977 0.202 RESID 44 (T): N 114.667 114.667 115.365 -0.698 RESID 44 (T): HA 4.366 4.366 4.474 -0.108 RESID 44 (T): C 176.375 176.375 175.066 1.309 RESID 44 (T): CA 64.833 64.833 62.842 1.991 RESID 44 (T): CB 69.988 69.988 69.869 0.119 RESID 44 (T): H 8.026 8.026 7.776 0.250 RESID 45 (G): N 109.336 109.336 108.774 0.562 RESID 45 (G): C 174.924 174.924 174.329 0.595 RESID 45 (G): CA 46.727 46.727 44.570 2.157 RESID 45 (G): H 8.261 8.261 8.593 -0.332 RESID 46 (N): N 117.547 117.547 118.686 -1.139 RESID 46 (N): HA 4.739 4.739 4.746 -0.007 RESID 46 (N): C 176.815 176.815 176.486 0.329 RESID 46 (N): CA 55.350 55.350 55.491 -0.141 RESID 46 (N): CB 38.493 38.493 39.421 -0.928 RESID 46 (N): H 8.083 8.083 7.897 0.186 RESID 47 (G): N 106.960 106.960 110.023 -3.063 RESID 47 (G): C 175.001 175.001 176.335 -1.334 RESID 47 (G): CA 46.987 46.987 46.868 0.119 RESID 47 (G): H 8.318 8.318 8.475 -0.157 RESID 48 (L): N 120.991 120.991 121.403 -0.412 RESID 48 (L): HA 4.489 4.489 4.127 0.362 RESID 48 (L): C 180.375 180.375 178.488 1.887 RESID 48 (L): CA 58.248 58.248 57.891 0.357 RESID 48 (L): CB 42.047 42.047 41.532 0.515 RESID 48 (L): H 7.999 7.999 8.051 -0.052 RESID 49 (V): N 121.040 121.040 118.426 2.614 RESID 49 (V): HA 3.833 3.833 3.744 0.089 RESID 49 (V): C 178.016 178.016 178.365 -0.349 RESID 49 (V): CA 67.217 67.217 66.364 0.853 RESID 49 (V): CB 31.940 31.940 31.419 0.521 RESID 49 (V): H 7.989 7.989 7.849 0.140 RESID 50 (L): N 119.986 119.986 119.402 0.584 RESID 50 (L): HA 4.197 4.197 3.929 0.268 RESID 50 (L): C 178.823 178.823 179.299 -0.476 RESID 50 (L): CA 58.690 58.690 58.042 0.648 RESID 50 (L): CB 41.665 41.665 41.545 0.120 RESID 50 (L): H 7.926 7.926 7.758 0.168 RESID 51 (W): N 117.842 117.842 120.638 -2.796 RESID 51 (W): HA 4.687 4.687 4.407 0.280 RESID 51 (W): C 178.729 178.729 178.685 0.044 RESID 51 (W): CA 60.380 60.380 60.787 -0.407 RESID 51 (W): CB 29.541 29.541 29.812 -0.271 RESID 51 (W): H 8.525 8.525 8.155 0.370 RESID 52 (T): N 114.722 114.722 118.075 -3.353 RESID 52 (T): HA 4.007 4.007 3.640 0.367 RESID 52 (T): C 176.228 176.228 176.520 -0.292 RESID 52 (T): CA 67.517 67.517 67.493 0.024 RESID 52 (T): CB 69.051 69.051 69.085 -0.034 RESID 52 (T): H 8.248 8.248 8.788 -0.540 RESID 53 (V): N 123.008 123.008 120.892 2.116 RESID 53 (V): HA 3.748 3.748 3.639 0.109 RESID 53 (V): C 178.474 178.474 177.451 1.023 RESID 53 (V): CA 67.455 67.455 67.354 0.101 RESID 53 (V): CB 31.840 31.840 31.486 0.354 RESID 53 (V): H 8.634 8.634 8.607 0.027 RESID 54 (F): N 119.554 119.554 118.482 1.072 RESID 54 (F): HA 4.410 4.410 4.067 0.343 RESID 54 (F): C 179.173 179.173 177.132 2.041 RESID 54 (F): CA 61.087 61.087 61.780 -0.693 RESID 54 (F): CB 38.790 38.790 38.433 0.357 RESID 54 (F): H 8.860 8.860 7.812 1.048 RESID 55 (R): N 118.355 118.355 116.277 2.078 RESID 55 (R): HA 4.120 4.120 4.103 0.017 RESID 55 (R): C 178.719 178.719 177.157 1.562 RESID 55 (R): CA 58.976 58.976 56.557 2.419 RESID 55 (R): CB 30.078 30.078 29.937 0.141 RESID 55 (R): H 8.296 8.296 7.497 0.799 RESID 56 (K): N 119.698 119.698 117.481 2.217 RESID 56 (K): HA 4.293 4.293 4.443 -0.150 RESID 56 (K): C 178.742 178.742 177.502 1.240 RESID 56 (K): CA 59.051 59.051 58.099 0.952 RESID 56 (K): CB 32.771 32.771 33.246 -0.475 RESID 56 (K): H 8.377 8.377 8.002 0.375 RESID 57 (K): N 119.104 119.104 118.947 0.157 RESID 57 (K): HA 4.345 4.345 4.150 0.195 RESID 57 (K): C 178.311 178.311 176.703 1.608 RESID 57 (K): CA 58.132 58.132 56.147 1.985 RESID 57 (K): CB 32.690 32.690 33.131 -0.441 RESID 57 (K): H 8.610 8.610 8.368 0.242 RESID 58 (G): N 106.684 106.684 106.518 0.166 RESID 58 (G): C 174.451 174.451 175.220 -0.769 RESID 58 (G): CA 45.913 45.913 45.640 0.273 RESID 58 (G): H 8.154 8.154 7.261 0.893 RESID 59 (H): N 116.995 116.995 118.317 -1.322 RESID 59 (H): HA 4.775 4.775 4.132 0.643 RESID 59 (H): C 174.529 174.529 175.408 -0.879 RESID 59 (H): CA 56.140 56.140 57.913 -1.773 RESID 59 (H): CB 28.627 28.627 28.726 -0.099 RESID 59 (H): H 8.106 8.106 8.051 0.055 RESID 60 (H): N 117.887 117.887 119.365 -1.478 RESID 60 (H): HA 4.846 4.846 4.204 0.642 RESID 60 (H): C 174.247 174.247 174.953 -0.706 RESID 60 (H): CA 55.907 55.907 56.393 -0.486 RESID 60 (H): CB 29.050 29.050 30.248 -1.198 RESID 60 (H): H 8.425 8.425 7.135 1.290 RESID 61 (H): N 118.329 118.329 114.809 3.520 RESID 61 (H): HA 4.873 4.873 4.211 0.662 RESID 61 (H): C 174.139 174.139 174.981 -0.842 RESID 61 (H): CA 55.794 55.794 54.572 1.222 RESID 61 (H): CB 29.270 29.270 30.828 -1.558 RESID 61 (H): H 8.573 8.573 7.776 0.797 RESID 62 (H): N 118.968 118.968 119.415 -0.447 RESID 62 (H): HA 4.875 4.875 4.563 0.312 RESID 62 (H): C 173.827 173.827 175.161 -1.334 RESID 62 (H): CA 55.768 55.768 56.479 -0.711 RESID 62 (H): CB 29.268 29.268 29.641 -0.373 RESID 62 (H): H 8.662 8.662 8.582 0.080 RESID 63 (H): N 118.949 118.949 120.511 -1.562 RESID 63 (H): HA 4.850 4.850 4.141 0.709 RESID 63 (H): C 173.433 173.433 174.664 -1.231 RESID 63 (H): CA 55.789 55.789 56.348 -0.559 RESID 63 (H): CB 29.462 29.462 26.969 2.493 RESID 63 (H): H 8.518 8.518 8.907 -0.389 N HA C CA CB H RESID 3 (E): 0.747 0.032 0.620 0.046 -2.066 0.002 RESID 4 (G): 0.139 ----- 1.242 0.472 ----- -0.146 RESID 5 (G): -1.853 ----- 0.508 0.094 ----- -0.620 RESID 6 (D): -0.886 0.230 0.361 -0.021 -2.699 0.005 RESID 7 (F): -0.625 0.417 -1.375 -0.721 -1.150 -0.044 RESID 8 (D): -1.924 0.435 -2.689 -2.295 -2.640 -0.628 RESID 9 (N): -0.331 0.346 -0.974 -1.373 0.129 -0.268 RESID 10 (Y): -3.129 0.343 0.739 0.530 2.100 0.136 RESID 11 (Y): -3.765 0.574 1.291 -0.370 2.183 -1.055 RESID 12 (G): 3.143 ----- 0.695 0.037 ----- -0.258 RESID 13 (A): 0.590 -0.273 0.542 0.692 -1.531 -0.056 RESID 14 (D): -3.482 0.372 -2.243 -3.212 -2.687 0.238 RESID 15 (N): 0.971 0.374 -0.045 -1.184 0.462 -0.663 RESID 16 (Q): 5.169 0.064 1.127 1.301 -0.147 0.260 RESID 17 (S): -1.385 0.165 -0.979 0.219 -0.973 0.778 RESID 18 (E): -0.229 0.438 -0.377 -1.001 -0.927 -0.508 RESID 19 (C): 1.664 0.169 -0.372 -0.489 0.032 0.001 RESID 20 (E): 0.957 0.035 -0.351 0.344 -2.227 0.288 RESID 21 (Y): -3.726 0.323 0.222 -1.932 -0.036 -0.089 RESID 22 (T): 1.198 -0.072 1.172 0.081 1.205 -0.058 RESID 23 (D): -0.719 -0.039 -0.543 -1.994 -4.130 0.368 RESID 24 (W): -1.075 0.590 0.791 -1.460 -0.691 -0.373 RESID 25 (K): 2.380 1.727 0.096 -0.077 0.616 1.024 RESID 26 (S): 0.136 0.245 -1.158 -1.041 -0.489 0.307 RESID 27 (S): -1.724 0.173 -0.469 -0.485 1.280 -0.610 RESID 28 (G): 0.518 ----- 0.036 1.021 ----- 0.205 RESID 29 (A): -2.087 -0.047 1.138 0.723 1.073 0.209 RESID 30 (L): 6.091 0.054 -0.072 -0.246 0.544 0.408 RESID 31 (I): -3.334 0.245 0.271 -3.771 1.507 -0.100 RESID 32 (P): ----- 0.238 -0.273 -0.620 0.468 ----- RESID 33 (A): -2.970 0.277 -0.460 -0.371 -0.332 -0.191 RESID 34 (I): -1.996 0.404 -1.441 -0.959 1.005 -0.208 RESID 35 (Y): -1.109 0.269 -0.541 -1.268 -0.484 0.198 RESID 36 (M): -0.789 0.325 -1.095 0.522 -0.143 -0.763 RESID 37 (L): 0.405 0.272 0.234 0.367 -0.071 -0.580 RESID 38 (V): 1.270 -0.158 2.573 2.689 -0.576 0.636 RESID 39 (F): -1.494 0.055 1.889 -0.204 -1.603 0.044 RESID 40 (L): 9.297 -0.275 3.513 1.730 0.580 0.626 RESID 41 (L): 5.699 -0.350 3.437 3.706 -1.456 1.565 RESID 42 (G): 0.611 ----- 1.976 1.209 ----- 1.218 RESID 43 (T): 0.244 -0.039 3.046 2.838 0.871 0.202 RESID 44 (T): -0.698 -0.108 1.309 1.991 0.119 0.250 RESID 45 (G): 0.562 ----- 0.595 2.157 ----- -0.332 RESID 46 (N): -1.139 -0.007 0.329 -0.141 -0.928 0.186 RESID 47 (G): -3.063 ----- -1.334 0.119 ----- -0.157 RESID 48 (L): -0.412 0.362 1.887 0.357 0.515 -0.052 RESID 49 (V): 2.614 0.089 -0.349 0.853 0.521 0.140 RESID 50 (L): 0.584 0.268 -0.476 0.648 0.120 0.168 RESID 51 (W): -2.796 0.280 0.044 -0.407 -0.271 0.370 RESID 52 (T): -3.353 0.367 -0.292 0.024 -0.034 -0.540 RESID 53 (V): 2.116 0.109 1.023 0.101 0.354 0.027 RESID 54 (F): 1.072 0.343 2.041 -0.693 0.357 1.048 RESID 55 (R): 2.078 0.017 1.562 2.419 0.141 0.799 RESID 56 (K): 2.217 -0.150 1.240 0.952 -0.475 0.375 RESID 57 (K): 0.157 0.195 1.608 1.985 -0.441 0.242 RESID 58 (G): 0.166 ----- -0.769 0.273 ----- 0.893 RESID 59 (H): -1.322 0.643 -0.879 -1.773 -0.099 0.055 RESID 60 (H): -1.478 0.642 -0.706 -0.486 -1.198 1.290 RESID 61 (H): 3.520 0.662 -0.842 1.222 -1.558 0.797 RESID 62 (H): -0.447 0.312 -1.334 -0.711 -0.373 0.080 RESID 63 (H): -1.562 0.709 -1.231 -0.559 2.493 -0.389 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 61 Average Difference: -0.018 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 66 Average Difference: -0.230 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 62 Average Difference: -0.240 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 62 Average Difference: -0.027 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 54 Average Difference: 0.269 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 61 Average Difference: -0.111 +/- 0.526 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.080 0.242 RESID 2 (E): HA 4.678 4.678 4.637 0.041 RESID 2 (E): C 175.160 175.160 174.880 0.280 RESID 2 (E): CA 56.093 56.093 57.095 -1.002 RESID 2 (E): CB 29.175 29.175 31.129 -1.954 RESID 2 (E): H 8.641 8.641 8.323 0.318 RESID 3 (E): N 121.391 121.391 120.539 0.852 RESID 3 (E): HA 4.630 4.630 4.487 0.143 RESID 3 (E): C 176.097 176.097 175.307 0.790 RESID 3 (E): CA 56.087 56.087 57.263 -1.176 RESID 3 (E): CB 29.184 29.184 30.294 -1.109 RESID 3 (E): H 8.448 8.448 8.537 -0.089 RESID 4 (G): N 109.002 109.002 111.344 -2.342 RESID 4 (G): C 174.407 174.407 174.786 -0.379 RESID 4 (G): CA 45.445 45.445 45.416 0.029 RESID 4 (G): H 8.333 8.333 8.866 -0.533 RESID 5 (G): N 107.419 107.419 109.999 -2.580 RESID 5 (G): C 173.914 173.914 173.846 0.068 RESID 5 (G): CA 45.490 45.490 44.274 1.216 RESID 5 (G): H 8.120 8.120 7.933 0.187 RESID 6 (D): N 117.918 117.918 117.215 0.703 RESID 6 (D): HA 4.906 4.906 4.150 0.756 RESID 6 (D): C 175.114 175.114 175.915 -0.801 RESID 6 (D): CA 53.119 53.119 54.194 -1.075 RESID 6 (D): CB 37.959 37.959 39.983 -2.025 RESID 6 (D): H 8.204 8.204 7.914 0.290 RESID 7 (F): N 119.801 119.801 119.225 0.576 RESID 7 (F): HA 4.710 4.710 4.459 0.251 RESID 7 (F): C 175.789 175.789 175.138 0.651 RESID 7 (F): CA 58.676 58.676 58.243 0.433 RESID 7 (F): CB 39.169 39.169 37.242 1.927 RESID 7 (F): H 8.072 8.072 7.950 0.122 RESID 8 (D): N 117.963 117.963 118.754 -0.791 RESID 8 (D): HA 4.777 4.777 4.821 -0.044 RESID 8 (D): C 174.919 174.919 175.247 -0.328 RESID 8 (D): CA 53.580 53.580 53.985 -0.405 RESID 8 (D): CB 37.723 37.723 42.888 -5.165 RESID 8 (D): H 8.184 8.184 8.538 -0.354 RESID 9 (N): N 117.736 117.736 118.752 -1.016 RESID 9 (N): HA 4.790 4.790 4.532 0.258 RESID 9 (N): C 174.974 174.974 175.334 -0.360 RESID 9 (N): CA 53.736 53.736 55.373 -1.637 RESID 9 (N): CB 38.570 38.570 39.075 -0.505 RESID 9 (N): H 8.080 8.080 7.503 0.577 RESID 10 (Y): N 119.580 119.580 119.572 0.008 RESID 10 (Y): HA 4.626 4.626 4.220 0.406 RESID 10 (Y): C 175.935 175.935 174.405 1.530 RESID 10 (Y): CA 58.779 58.779 58.888 -0.109 RESID 10 (Y): CB 38.514 38.514 37.956 0.558 RESID 10 (Y): H 7.869 7.869 8.591 -0.722 RESID 11 (Y): N 120.254 120.254 121.240 -0.986 RESID 11 (Y): HA 4.619 4.619 4.239 0.380 RESID 11 (Y): C 176.666 176.666 174.412 2.254 RESID 11 (Y): CA 58.856 58.856 58.414 0.442 RESID 11 (Y): CB 38.488 38.488 37.999 0.489 RESID 11 (Y): H 7.906 7.906 7.996 -0.090 RESID 12 (G): N 108.226 108.226 104.076 4.150 RESID 12 (G): C 174.314 174.314 172.833 1.481 RESID 12 (G): CA 45.780 45.780 45.610 0.170 RESID 12 (G): H 7.817 7.817 8.071 -0.254 RESID 13 (A): N 122.970 122.970 121.821 1.149 RESID 13 (A): HA 4.470 4.470 4.297 0.173 RESID 13 (A): C 178.137 178.137 176.875 1.262 RESID 13 (A): CA 53.450 53.450 52.450 1.000 RESID 13 (A): CB 18.683 18.683 19.881 -1.198 RESID 13 (A): H 7.913 7.913 8.013 -0.100 RESID 14 (D): N 116.374 116.374 119.421 -3.047 RESID 14 (D): HA 4.875 4.875 4.593 0.282 RESID 14 (D): C 175.450 175.450 177.277 -1.827 RESID 14 (D): CA 53.640 53.640 55.569 -1.929 RESID 14 (D): CB 37.862 37.862 40.741 -2.879 RESID 14 (D): H 8.348 8.348 8.206 0.142 RESID 15 (N): N 118.423 118.423 117.796 0.627 RESID 15 (N): HA 4.870 4.870 4.402 0.468 RESID 15 (N): C 176.054 176.054 176.132 -0.078 RESID 15 (N): CA 54.428 54.428 55.861 -1.433 RESID 15 (N): CB 38.682 38.682 38.502 0.180 RESID 15 (N): H 8.272 8.272 8.416 -0.144 RESID 16 (Q): N 120.129 120.129 112.673 7.456 RESID 16 (Q): HA 4.416 4.416 4.238 0.178 RESID 16 (Q): C 177.337 177.337 176.497 0.840 RESID 16 (Q): CA 58.256 58.256 57.632 0.624 RESID 16 (Q): CB 28.784 28.784 28.933 -0.149 RESID 16 (Q): H 8.481 8.481 8.283 0.198 RESID 17 (S): N 115.051 115.051 117.056 -2.005 RESID 17 (S): HA 4.505 4.505 4.418 0.087 RESID 17 (S): C 175.596 175.596 176.330 -0.734 RESID 17 (S): CA 60.767 60.767 61.045 -0.278 RESID 17 (S): CB 63.325 63.325 64.567 -1.242 RESID 17 (S): H 8.380 8.380 7.904 0.476 RESID 18 (E): N 120.901 120.901 122.175 -1.274 RESID 18 (E): HA 4.459 4.459 4.067 0.392 RESID 18 (E): C 177.867 177.867 178.416 -0.549 RESID 18 (E): CA 58.223 58.223 59.414 -1.191 RESID 18 (E): CB 28.065 28.065 28.857 -0.792 RESID 18 (E): H 8.233 8.233 8.881 -0.648 RESID 19 (C): N 118.899 118.899 115.825 3.074 RESID 19 (C): HA 4.476 4.476 4.290 0.186 RESID 19 (C): C 175.896 175.896 175.928 -0.032 RESID 19 (C): CA 61.262 61.262 61.518 -0.256 RESID 19 (C): CB 27.059 27.059 27.124 -0.065 RESID 19 (C): H 8.245 8.245 8.168 0.077 RESID 20 (E): N 120.324 120.324 119.025 1.299 RESID 20 (E): HA 4.327 4.327 4.222 0.105 RESID 20 (E): C 177.163 177.163 178.415 -1.252 RESID 20 (E): CA 58.372 58.372 57.968 0.404 RESID 20 (E): CB 28.044 28.044 29.984 -1.940 RESID 20 (E): H 8.299 8.299 8.278 0.021 RESID 21 (Y): N 118.601 118.601 121.111 -2.510 RESID 21 (Y): HA 4.605 4.605 4.348 0.257 RESID 21 (Y): C 177.166 177.166 177.480 -0.314 RESID 21 (Y): CA 60.406 60.406 61.707 -1.301 RESID 21 (Y): CB 38.478 38.478 38.660 -0.182 RESID 21 (Y): H 8.165 8.165 8.578 -0.413 RESID 22 (T): N 112.362 112.362 109.723 2.639 RESID 22 (T): HA 4.203 4.203 4.319 -0.116 RESID 22 (T): C 176.226 176.226 175.179 1.047 RESID 22 (T): CA 64.825 64.825 64.149 0.676 RESID 22 (T): CB 69.471 69.471 68.702 0.769 RESID 22 (T): H 8.063 8.063 7.923 0.140 RESID 23 (D): N 121.414 121.414 122.525 -1.111 RESID 23 (D): HA 4.743 4.743 4.785 -0.042 RESID 23 (D): C 176.664 176.664 177.394 -0.730 RESID 23 (D): CA 55.159 55.159 55.883 -0.724 RESID 23 (D): CB 37.475 37.475 41.409 -3.934 RESID 23 (D): H 8.355 8.355 8.238 0.117 RESID 24 (W): N 121.858 121.858 122.662 -0.804 RESID 24 (W): HA 4.640 4.640 4.107 0.533 RESID 24 (W): C 178.311 178.311 177.470 0.841 RESID 24 (W): CA 59.644 59.644 61.321 -1.677 RESID 24 (W): CB 28.743 28.743 29.369 -0.626 RESID 24 (W): H 8.363 8.363 8.894 -0.531 RESID 25 (K): N 120.099 120.099 117.245 2.854 RESID 25 (K): HA 4.076 4.076 2.506 1.570 RESID 25 (K): C 177.946 177.946 177.853 0.093 RESID 25 (K): CA 58.134 58.134 58.004 0.130 RESID 25 (K): CB 32.270 32.270 31.707 0.562 RESID 25 (K): H 8.291 8.291 7.302 0.989 RESID 26 (S): N 113.558 113.558 112.848 0.710 RESID 26 (S): HA 4.541 4.541 4.339 0.202 RESID 26 (S): C 175.212 175.212 175.826 -0.614 RESID 26 (S): CA 59.813 59.813 60.071 -0.258 RESID 26 (S): CB 63.672 63.672 64.308 -0.636 RESID 26 (S): H 8.088 8.088 7.969 0.119 RESID 27 (S): N 116.456 116.456 117.756 -1.300 RESID 27 (S): HA 4.534 4.534 4.455 0.079 RESID 27 (S): C 175.216 175.216 175.234 -0.018 RESID 27 (S): CA 60.042 60.042 59.334 0.708 RESID 27 (S): CB 63.782 63.782 63.205 0.577 RESID 27 (S): H 8.025 8.025 8.441 -0.416 RESID 28 (G): N 108.769 108.769 108.002 0.767 RESID 28 (G): C 174.198 174.198 173.900 0.298 RESID 28 (G): CA 45.875 45.875 44.532 1.343 RESID 28 (G): H 8.051 8.051 7.509 0.542 RESID 29 (A): N 121.719 121.719 122.656 -0.937 RESID 29 (A): HA 4.411 4.411 4.498 -0.087 RESID 29 (A): C 177.554 177.554 177.007 0.547 RESID 29 (A): CA 53.085 53.085 52.367 0.718 RESID 29 (A): CB 18.774 18.774 18.587 0.188 RESID 29 (A): H 7.749 7.749 7.776 -0.027 RESID 30 (L): N 118.220 118.220 113.440 4.780 RESID 30 (L): HA 4.546 4.546 4.685 -0.139 RESID 30 (L): C 176.978 176.978 177.659 -0.681 RESID 30 (L): CA 55.667 55.667 56.108 -0.441 RESID 30 (L): CB 42.756 42.756 42.814 -0.058 RESID 30 (L): H 7.660 7.660 7.434 0.226 RESID 31 (I): N 118.934 118.934 120.897 -1.963 RESID 31 (I): HA 4.385 4.385 4.172 0.213 RESID 31 (I): C 175.025 175.025 174.942 0.083 RESID 31 (I): CA 62.676 62.676 66.267 -3.591 RESID 31 (I): CB 37.571 37.571 35.121 2.450 RESID 31 (I): H 7.446 7.446 7.727 -0.281 RESID 32 (P): HA 4.479 4.479 4.266 0.213 RESID 32 (P): C 177.601 177.601 178.452 -0.851 RESID 32 (P): CA 65.320 65.320 66.119 -0.799 RESID 32 (P): CB 31.235 31.235 30.829 0.406 RESID 33 (A): N 118.822 118.822 120.704 -1.882 RESID 33 (A): HA 4.367 4.367 4.133 0.234 RESID 33 (A): C 179.269 179.269 180.056 -0.787 RESID 33 (A): CA 54.817 54.817 55.013 -0.196 RESID 33 (A): CB 17.892 17.892 18.283 -0.391 RESID 33 (A): H 7.293 7.293 8.079 -0.786 RESID 34 (I): N 116.953 116.953 119.667 -2.714 RESID 34 (I): HA 4.090 4.090 3.651 0.439 RESID 34 (I): C 177.061 177.061 178.091 -1.030 RESID 34 (I): CA 63.985 63.985 64.440 -0.455 RESID 34 (I): CB 38.119 38.119 37.448 0.671 RESID 34 (I): H 7.766 7.766 7.508 0.258 RESID 35 (Y): N 118.432 118.432 118.042 0.390 RESID 35 (Y): HA 4.368 4.368 3.940 0.428 RESID 35 (Y): C 178.052 178.052 178.129 -0.077 RESID 35 (Y): CA 61.122 61.122 62.122 -1.000 RESID 35 (Y): CB 37.936 37.936 38.157 -0.222 RESID 35 (Y): H 7.988 7.988 8.136 -0.148 RESID 36 (M): N 117.042 117.042 117.555 -0.513 RESID 36 (M): HA 4.534 4.534 4.265 0.269 RESID 36 (M): C 177.734 177.734 178.357 -0.623 RESID 36 (M): CA 58.272 58.272 57.625 0.647 RESID 36 (M): CB 31.979 31.979 32.236 -0.257 RESID 36 (M): H 7.934 7.934 8.287 -0.353 RESID 37 (L): N 120.539 120.539 118.671 1.868 RESID 37 (L): HA 4.343 4.343 4.112 0.231 RESID 37 (L): C 178.746 178.746 177.793 0.953 RESID 37 (L): CA 58.712 58.712 57.591 1.121 RESID 37 (L): CB 42.038 42.038 41.866 0.172 RESID 37 (L): H 8.013 8.013 8.308 -0.295 RESID 38 (V): N 117.729 117.729 115.546 2.183 RESID 38 (V): HA 3.777 3.777 4.069 -0.292 RESID 38 (V): C 179.009 179.009 175.758 3.251 RESID 38 (V): CA 67.199 67.199 63.083 4.117 RESID 38 (V): CB 31.665 31.665 32.732 -1.067 RESID 38 (V): H 8.360 8.360 7.663 0.697 RESID 39 (F): N 120.549 120.549 120.225 0.324 RESID 39 (F): HA 4.425 4.425 4.617 -0.192 RESID 39 (F): C 179.129 179.129 175.411 3.718 RESID 39 (F): CA 61.522 61.522 58.648 2.874 RESID 39 (F): CB 39.103 39.103 42.039 -2.936 RESID 39 (F): H 8.225 8.225 8.087 0.138 RESID 40 (L): N 122.778 122.778 115.324 7.454 RESID 40 (L): HA 4.167 4.167 4.584 -0.417 RESID 40 (L): C 180.673 180.673 176.498 4.175 RESID 40 (L): CA 58.638 58.638 55.642 2.996 RESID 40 (L): CB 42.164 42.164 43.239 -1.075 RESID 40 (L): H 8.874 8.874 8.093 0.781 RESID 41 (L): N 122.144 122.144 120.271 1.873 RESID 41 (L): HA 4.236 4.236 4.555 -0.319 RESID 41 (L): C 180.709 180.709 177.850 2.859 RESID 41 (L): CA 58.470 58.470 56.007 2.463 RESID 41 (L): CB 41.778 41.778 42.714 -0.936 RESID 41 (L): H 9.193 9.193 7.507 1.686 RESID 42 (G): N 107.124 107.124 106.271 0.853 RESID 42 (G): C 176.537 176.537 174.905 1.632 RESID 42 (G): CA 46.733 46.733 45.718 1.015 RESID 42 (G): H 8.755 8.755 8.361 0.394 RESID 43 (T): N 113.411 113.411 112.079 1.332 RESID 43 (T): HA 4.299 4.299 4.543 -0.244 RESID 43 (T): C 176.797 176.797 173.979 2.818 RESID 43 (T): CA 64.990 64.990 61.736 3.254 RESID 43 (T): CB 69.731 69.731 69.156 0.575 RESID 43 (T): H 8.179 8.179 7.841 0.338 RESID 44 (T): N 114.667 114.667 116.566 -1.899 RESID 44 (T): HA 4.366 4.366 4.398 -0.032 RESID 44 (T): C 176.375 176.375 174.840 1.535 RESID 44 (T): CA 64.833 64.833 63.265 1.568 RESID 44 (T): CB 69.988 69.988 70.825 -0.837 RESID 44 (T): H 8.026 8.026 7.457 0.569 RESID 45 (G): N 109.336 109.336 108.764 0.572 RESID 45 (G): C 174.924 174.924 174.538 0.386 RESID 45 (G): CA 46.727 46.727 45.026 1.701 RESID 45 (G): H 8.261 8.261 7.781 0.480 RESID 46 (N): N 117.547 117.547 119.445 -1.898 RESID 46 (N): HA 4.739 4.739 4.753 -0.014 RESID 46 (N): C 176.815 176.815 177.070 -0.255 RESID 46 (N): CA 55.350 55.350 55.244 0.106 RESID 46 (N): CB 38.493 38.493 39.421 -0.928 RESID 46 (N): H 8.083 8.083 7.929 0.154 RESID 47 (G): N 106.960 106.960 109.492 -2.532 RESID 47 (G): C 175.001 175.001 176.584 -1.583 RESID 47 (G): CA 46.987 46.987 47.208 -0.221 RESID 47 (G): H 8.318 8.318 8.499 -0.181 RESID 48 (L): N 120.991 120.991 121.115 -0.124 RESID 48 (L): HA 4.489 4.489 4.114 0.375 RESID 48 (L): C 180.375 180.375 178.607 1.768 RESID 48 (L): CA 58.248 58.248 57.639 0.609 RESID 48 (L): CB 42.047 42.047 41.911 0.136 RESID 48 (L): H 7.999 7.999 7.728 0.271 RESID 49 (V): N 121.040 121.040 118.805 2.235 RESID 49 (V): HA 3.833 3.833 3.697 0.136 RESID 49 (V): C 178.016 178.016 178.117 -0.101 RESID 49 (V): CA 67.217 67.217 66.887 0.330 RESID 49 (V): CB 31.940 31.940 31.442 0.498 RESID 49 (V): H 7.989 7.989 7.452 0.537 RESID 50 (L): N 119.986 119.986 118.700 1.286 RESID 50 (L): HA 4.197 4.197 3.930 0.267 RESID 50 (L): C 178.823 178.823 179.351 -0.528 RESID 50 (L): CA 58.690 58.690 57.769 0.921 RESID 50 (L): CB 41.665 41.665 40.957 0.708 RESID 50 (L): H 7.926 7.926 8.226 -0.300 RESID 51 (W): N 117.842 117.842 121.240 -3.398 RESID 51 (W): HA 4.687 4.687 4.315 0.372 RESID 51 (W): C 178.729 178.729 177.596 1.133 RESID 51 (W): CA 60.380 60.380 60.899 -0.519 RESID 51 (W): CB 29.541 29.541 29.674 -0.133 RESID 51 (W): H 8.525 8.525 7.972 0.553 RESID 52 (T): N 114.722 114.722 115.903 -1.181 RESID 52 (T): HA 4.007 4.007 3.673 0.334 RESID 52 (T): C 176.228 176.228 176.636 -0.408 RESID 52 (T): CA 67.517 67.517 66.811 0.706 RESID 52 (T): CB 69.051 69.051 68.729 0.322 RESID 52 (T): H 8.248 8.248 8.504 -0.256 RESID 53 (V): N 123.008 123.008 121.246 1.762 RESID 53 (V): HA 3.748 3.748 3.727 0.021 RESID 53 (V): C 178.474 178.474 177.409 1.065 RESID 53 (V): CA 67.455 67.455 66.540 0.915 RESID 53 (V): CB 31.840 31.840 31.449 0.391 RESID 53 (V): H 8.634 8.634 8.736 -0.102 RESID 54 (F): N 119.554 119.554 117.461 2.093 RESID 54 (F): HA 4.410 4.410 4.110 0.300 RESID 54 (F): C 179.173 179.173 177.307 1.866 RESID 54 (F): CA 61.087 61.087 61.001 0.086 RESID 54 (F): CB 38.790 38.790 38.032 0.758 RESID 54 (F): H 8.860 8.860 8.043 0.817 RESID 55 (R): N 118.355 118.355 116.528 1.827 RESID 55 (R): HA 4.120 4.120 4.216 -0.096 RESID 55 (R): C 178.719 178.719 177.365 1.354 RESID 55 (R): CA 58.976 58.976 57.497 1.479 RESID 55 (R): CB 30.078 30.078 30.747 -0.669 RESID 55 (R): H 8.296 8.296 7.462 0.834 RESID 56 (K): N 119.698 119.698 118.927 0.771 RESID 56 (K): HA 4.293 4.293 4.254 0.039 RESID 56 (K): C 178.742 178.742 177.719 1.023 RESID 56 (K): CA 59.051 59.051 58.411 0.640 RESID 56 (K): CB 32.771 32.771 32.979 -0.208 RESID 56 (K): H 8.377 8.377 8.042 0.335 RESID 57 (K): N 119.104 119.104 119.204 -0.100 RESID 57 (K): HA 4.345 4.345 4.414 -0.069 RESID 57 (K): C 178.311 178.311 177.205 1.106 RESID 57 (K): CA 58.132 58.132 56.768 1.364 RESID 57 (K): CB 32.690 32.690 33.644 -0.954 RESID 57 (K): H 8.610 8.610 8.373 0.237 RESID 58 (G): N 106.684 106.684 106.313 0.371 RESID 58 (G): C 174.451 174.451 174.848 -0.397 RESID 58 (G): CA 45.913 45.913 45.594 0.318 RESID 58 (G): H 8.154 8.154 7.513 0.641 RESID 59 (H): N 116.995 116.995 116.954 0.041 RESID 59 (H): HA 4.775 4.775 4.085 0.690 RESID 59 (H): C 174.529 174.529 174.282 0.247 RESID 59 (H): CA 56.140 56.140 57.937 -1.797 RESID 59 (H): CB 28.627 28.627 29.586 -0.959 RESID 59 (H): H 8.106 8.106 7.707 0.399 RESID 60 (H): N 117.887 117.887 117.019 0.868 RESID 60 (H): HA 4.846 4.846 4.818 0.028 RESID 60 (H): C 174.247 174.247 174.400 -0.153 RESID 60 (H): CA 55.907 55.907 55.081 0.826 RESID 60 (H): CB 29.050 29.050 29.935 -0.885 RESID 60 (H): H 8.425 8.425 7.123 1.302 RESID 61 (H): N 118.329 118.329 123.523 -5.194 RESID 61 (H): HA 4.873 4.873 4.333 0.540 RESID 61 (H): C 174.139 174.139 176.001 -1.862 RESID 61 (H): CA 55.794 55.794 57.804 -2.010 RESID 61 (H): CB 29.270 29.270 30.205 -0.935 RESID 61 (H): H 8.573 8.573 8.656 -0.083 RESID 62 (H): N 118.968 118.968 116.726 2.242 RESID 62 (H): HA 4.875 4.875 4.613 0.262 RESID 62 (H): C 173.827 173.827 176.568 -2.741 RESID 62 (H): CA 55.768 55.768 57.662 -1.894 RESID 62 (H): CB 29.268 29.268 29.899 -0.631 RESID 62 (H): H 8.662 8.662 8.327 0.335 RESID 63 (H): N 118.949 118.949 121.010 -2.061 RESID 63 (H): HA 4.850 4.850 4.444 0.406 RESID 63 (H): C 173.433 173.433 175.010 -1.577 RESID 63 (H): CA 55.789 55.789 54.502 1.287 RESID 63 (H): CB 29.462 29.462 26.954 2.508 RESID 63 (H): H 8.518 8.518 8.441 0.077 N HA C CA CB H RESID 3 (E): 0.852 0.143 0.790 -1.176 -1.109 -0.089 RESID 4 (G): -2.342 ----- -0.379 0.029 ----- -0.533 RESID 5 (G): -2.580 ----- 0.068 1.216 ----- 0.187 RESID 6 (D): 0.703 0.756 -0.801 -1.075 -2.025 0.290 RESID 7 (F): 0.576 0.251 0.651 0.433 1.927 0.122 RESID 8 (D): -0.791 -0.044 -0.328 -0.405 -5.165 -0.354 RESID 9 (N): -1.016 0.258 -0.360 -1.637 -0.505 0.577 RESID 10 (Y): 0.008 0.406 1.530 -0.109 0.558 -0.722 RESID 11 (Y): -0.986 0.380 2.254 0.442 0.489 -0.090 RESID 12 (G): 4.150 ----- 1.481 0.170 ----- -0.254 RESID 13 (A): 1.149 0.173 1.262 1.000 -1.198 -0.100 RESID 14 (D): -3.047 0.282 -1.827 -1.929 -2.879 0.142 RESID 15 (N): 0.627 0.468 -0.078 -1.433 0.180 -0.144 RESID 16 (Q): 7.456 0.178 0.840 0.624 -0.149 0.198 RESID 17 (S): -2.005 0.087 -0.734 -0.278 -1.242 0.476 RESID 18 (E): -1.274 0.392 -0.549 -1.191 -0.792 -0.648 RESID 19 (C): 3.074 0.186 -0.032 -0.256 -0.065 0.077 RESID 20 (E): 1.299 0.105 -1.252 0.404 -1.940 0.021 RESID 21 (Y): -2.510 0.257 -0.314 -1.301 -0.182 -0.413 RESID 22 (T): 2.639 -0.116 1.047 0.676 0.769 0.140 RESID 23 (D): -1.111 -0.042 -0.730 -0.724 -3.934 0.117 RESID 24 (W): -0.804 0.533 0.841 -1.677 -0.626 -0.531 RESID 25 (K): 2.854 1.570 0.093 0.130 0.562 0.989 RESID 26 (S): 0.710 0.202 -0.614 -0.258 -0.636 0.119 RESID 27 (S): -1.300 0.079 -0.018 0.708 0.577 -0.416 RESID 28 (G): 0.767 ----- 0.298 1.343 ----- 0.542 RESID 29 (A): -0.937 -0.087 0.547 0.718 0.188 -0.027 RESID 30 (L): 4.780 -0.139 -0.681 -0.441 -0.058 0.226 RESID 31 (I): -1.963 0.213 0.083 -3.591 2.450 -0.281 RESID 32 (P): ----- 0.213 -0.851 -0.799 0.406 ----- RESID 33 (A): -1.882 0.234 -0.787 -0.196 -0.391 -0.786 RESID 34 (I): -2.714 0.439 -1.030 -0.455 0.671 0.258 RESID 35 (Y): 0.390 0.428 -0.077 -1.000 -0.222 -0.148 RESID 36 (M): -0.513 0.269 -0.623 0.647 -0.257 -0.353 RESID 37 (L): 1.868 0.231 0.953 1.121 0.172 -0.295 RESID 38 (V): 2.183 -0.292 3.251 4.117 -1.067 0.697 RESID 39 (F): 0.324 -0.192 3.718 2.874 -2.936 0.138 RESID 40 (L): 7.454 -0.417 4.175 2.996 -1.075 0.781 RESID 41 (L): 1.873 -0.319 2.859 2.463 -0.936 1.686 RESID 42 (G): 0.853 ----- 1.632 1.015 ----- 0.394 RESID 43 (T): 1.332 -0.244 2.818 3.254 0.575 0.338 RESID 44 (T): -1.899 -0.032 1.535 1.568 -0.837 0.569 RESID 45 (G): 0.572 ----- 0.386 1.701 ----- 0.480 RESID 46 (N): -1.898 -0.014 -0.255 0.106 -0.928 0.154 RESID 47 (G): -2.532 ----- -1.583 -0.221 ----- -0.181 RESID 48 (L): -0.124 0.375 1.768 0.609 0.136 0.271 RESID 49 (V): 2.235 0.136 -0.101 0.330 0.498 0.537 RESID 50 (L): 1.286 0.267 -0.528 0.921 0.708 -0.300 RESID 51 (W): -3.398 0.372 1.133 -0.519 -0.133 0.553 RESID 52 (T): -1.181 0.334 -0.408 0.706 0.322 -0.256 RESID 53 (V): 1.762 0.021 1.065 0.915 0.391 -0.102 RESID 54 (F): 2.093 0.300 1.866 0.086 0.758 0.817 RESID 55 (R): 1.827 -0.096 1.354 1.479 -0.669 0.834 RESID 56 (K): 0.771 0.039 1.023 0.640 -0.208 0.335 RESID 57 (K): -0.100 -0.069 1.106 1.364 -0.954 0.237 RESID 58 (G): 0.371 ----- -0.397 0.318 ----- 0.641 RESID 59 (H): 0.041 0.690 0.247 -1.797 -0.959 0.399 RESID 60 (H): 0.868 0.028 -0.153 0.826 -0.885 1.302 RESID 61 (H): -5.194 0.540 -1.862 -2.010 -0.935 -0.083 RESID 62 (H): 2.242 0.262 -2.741 -1.894 -0.631 0.335 RESID 63 (H): -2.061 0.406 -1.577 1.287 2.508 0.077 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 61 Average Difference: -0.263 +/- 2.344 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 66 Average Difference: -0.190 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.392 ppm Count: 62 Average Difference: -0.343 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 62 Average Difference: -0.191 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 54 Average Difference: 0.438 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 61 Average Difference: -0.152 +/- 0.474 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.391 0.931 RESID 2 (E): HA 4.678 4.678 4.588 0.090 RESID 2 (E): C 175.160 175.160 175.243 -0.083 RESID 2 (E): CA 56.093 56.093 55.608 0.485 RESID 2 (E): CB 29.175 29.175 30.989 -1.814 RESID 2 (E): H 8.641 8.641 7.985 0.656 RESID 3 (E): N 121.391 121.391 120.681 0.710 RESID 3 (E): HA 4.630 4.630 4.202 0.428 RESID 3 (E): C 176.097 176.097 176.763 -0.666 RESID 3 (E): CA 56.087 56.087 57.192 -1.105 RESID 3 (E): CB 29.184 29.184 30.135 -0.951 RESID 3 (E): H 8.448 8.448 8.449 -0.001 RESID 4 (G): N 109.002 109.002 110.022 -1.020 RESID 4 (G): C 174.407 174.407 173.755 0.652 RESID 4 (G): CA 45.445 45.445 45.223 0.222 RESID 4 (G): H 8.333 8.333 8.645 -0.312 RESID 5 (G): N 107.419 107.419 109.605 -2.186 RESID 5 (G): C 173.914 173.914 172.781 1.133 RESID 5 (G): CA 45.490 45.490 44.712 0.778 RESID 5 (G): H 8.120 8.120 8.230 -0.110 RESID 6 (D): N 117.918 117.918 121.443 -3.525 RESID 6 (D): HA 4.906 4.906 4.562 0.344 RESID 6 (D): C 175.114 175.114 175.517 -0.403 RESID 6 (D): CA 53.119 53.119 53.224 -0.105 RESID 6 (D): CB 37.959 37.959 40.574 -2.615 RESID 6 (D): H 8.204 8.204 7.917 0.287 RESID 7 (F): N 119.801 119.801 121.149 -1.348 RESID 7 (F): HA 4.710 4.710 4.276 0.434 RESID 7 (F): C 175.789 175.789 176.722 -0.933 RESID 7 (F): CA 58.676 58.676 58.641 0.035 RESID 7 (F): CB 39.169 39.169 39.743 -0.574 RESID 7 (F): H 8.072 8.072 8.141 -0.069 RESID 8 (D): N 117.963 117.963 120.253 -2.290 RESID 8 (D): HA 4.777 4.777 4.430 0.347 RESID 8 (D): C 174.919 174.919 176.302 -1.383 RESID 8 (D): CA 53.580 53.580 54.472 -0.892 RESID 8 (D): CB 37.723 37.723 41.225 -3.502 RESID 8 (D): H 8.184 8.184 8.400 -0.216 RESID 9 (N): N 117.736 117.736 117.594 0.142 RESID 9 (N): HA 4.790 4.790 4.311 0.479 RESID 9 (N): C 174.974 174.974 175.273 -0.299 RESID 9 (N): CA 53.736 53.736 53.855 -0.119 RESID 9 (N): CB 38.570 38.570 36.577 1.993 RESID 9 (N): H 8.080 8.080 8.199 -0.119 RESID 10 (Y): N 119.580 119.580 121.827 -2.247 RESID 10 (Y): HA 4.626 4.626 4.228 0.398 RESID 10 (Y): C 175.935 175.935 175.474 0.461 RESID 10 (Y): CA 58.779 58.779 59.523 -0.744 RESID 10 (Y): CB 38.514 38.514 37.576 0.938 RESID 10 (Y): H 7.869 7.869 8.358 -0.489 RESID 11 (Y): N 120.254 120.254 124.287 -4.033 RESID 11 (Y): HA 4.619 4.619 3.965 0.654 RESID 11 (Y): C 176.666 176.666 174.248 2.418 RESID 11 (Y): CA 58.856 58.856 58.594 0.262 RESID 11 (Y): CB 38.488 38.488 36.527 1.961 RESID 11 (Y): H 7.906 7.906 9.922 -2.016 RESID 12 (G): N 108.226 108.226 104.358 3.868 RESID 12 (G): C 174.314 174.314 173.445 0.869 RESID 12 (G): CA 45.780 45.780 45.782 -0.002 RESID 12 (G): H 7.817 7.817 7.904 -0.087 RESID 13 (A): N 122.970 122.970 123.286 -0.316 RESID 13 (A): HA 4.470 4.470 4.562 -0.092 RESID 13 (A): C 178.137 178.137 177.089 1.048 RESID 13 (A): CA 53.450 53.450 53.004 0.446 RESID 13 (A): CB 18.683 18.683 19.822 -1.139 RESID 13 (A): H 7.913 7.913 8.066 -0.153 RESID 14 (D): N 116.374 116.374 116.629 -0.255 RESID 14 (D): HA 4.875 4.875 4.501 0.374 RESID 14 (D): C 175.450 175.450 177.057 -1.607 RESID 14 (D): CA 53.640 53.640 54.603 -0.963 RESID 14 (D): CB 37.862 37.862 40.609 -2.747 RESID 14 (D): H 8.348 8.348 8.181 0.167 RESID 15 (N): N 118.423 118.423 119.635 -1.212 RESID 15 (N): HA 4.870 4.870 4.268 0.602 RESID 15 (N): C 176.054 176.054 175.866 0.188 RESID 15 (N): CA 54.428 54.428 56.079 -1.651 RESID 15 (N): CB 38.682 38.682 38.163 0.520 RESID 15 (N): H 8.272 8.272 8.843 -0.571 RESID 16 (Q): N 120.129 120.129 113.826 6.303 RESID 16 (Q): HA 4.416 4.416 4.404 0.012 RESID 16 (Q): C 177.337 177.337 175.985 1.352 RESID 16 (Q): CA 58.256 58.256 56.697 1.559 RESID 16 (Q): CB 28.784 28.784 28.509 0.275 RESID 16 (Q): H 8.481 8.481 8.286 0.195 RESID 17 (S): N 115.051 115.051 116.081 -1.030 RESID 17 (S): HA 4.505 4.505 4.386 0.119 RESID 17 (S): C 175.596 175.596 175.767 -0.171 RESID 17 (S): CA 60.767 60.767 60.154 0.613 RESID 17 (S): CB 63.325 63.325 64.976 -1.651 RESID 17 (S): H 8.380 8.380 7.745 0.635 RESID 18 (E): N 120.901 120.901 122.091 -1.190 RESID 18 (E): HA 4.459 4.459 4.039 0.420 RESID 18 (E): C 177.867 177.867 177.388 0.479 RESID 18 (E): CA 58.223 58.223 59.352 -1.129 RESID 18 (E): CB 28.065 28.065 29.019 -0.954 RESID 18 (E): H 8.233 8.233 8.677 -0.444 RESID 19 (C): N 118.899 118.899 116.547 2.352 RESID 19 (C): HA 4.476 4.476 4.650 -0.174 RESID 19 (C): C 175.896 175.896 175.860 0.036 RESID 19 (C): CA 61.262 61.262 59.637 1.625 RESID 19 (C): CB 27.059 27.059 28.134 -1.075 RESID 19 (C): H 8.245 8.245 8.105 0.140 RESID 20 (E): N 120.324 120.324 121.153 -0.829 RESID 20 (E): HA 4.327 4.327 4.268 0.059 RESID 20 (E): C 177.163 177.163 178.089 -0.926 RESID 20 (E): CA 58.372 58.372 57.239 1.133 RESID 20 (E): CB 28.044 28.044 29.459 -1.415 RESID 20 (E): H 8.299 8.299 8.118 0.180 RESID 21 (Y): N 118.601 118.601 121.377 -2.776 RESID 21 (Y): HA 4.605 4.605 4.268 0.337 RESID 21 (Y): C 177.166 177.166 176.956 0.210 RESID 21 (Y): CA 60.406 60.406 61.921 -1.515 RESID 21 (Y): CB 38.478 38.478 38.242 0.236 RESID 21 (Y): H 8.165 8.165 8.902 -0.737 RESID 22 (T): N 112.362 112.362 109.004 3.358 RESID 22 (T): HA 4.203 4.203 3.656 0.547 RESID 22 (T): C 176.226 176.226 175.475 0.751 RESID 22 (T): CA 64.825 64.825 63.936 0.889 RESID 22 (T): CB 69.471 69.471 68.654 0.817 RESID 22 (T): H 8.063 8.063 8.057 0.006 RESID 23 (D): N 121.414 121.414 121.219 0.195 RESID 23 (D): HA 4.743 4.743 4.699 0.044 RESID 23 (D): C 176.664 176.664 177.589 -0.925 RESID 23 (D): CA 55.159 55.159 57.093 -1.934 RESID 23 (D): CB 37.475 37.475 41.919 -4.444 RESID 23 (D): H 8.355 8.355 7.974 0.381 RESID 24 (W): N 121.858 121.858 122.620 -0.762 RESID 24 (W): HA 4.640 4.640 4.056 0.584 RESID 24 (W): C 178.311 178.311 177.521 0.790 RESID 24 (W): CA 59.644 59.644 60.944 -1.300 RESID 24 (W): CB 28.743 28.743 29.421 -0.678 RESID 24 (W): H 8.363 8.363 8.787 -0.424 RESID 25 (K): N 120.099 120.099 117.415 2.684 RESID 25 (K): HA 4.076 4.076 2.277 1.799 RESID 25 (K): C 177.946 177.946 177.930 0.016 RESID 25 (K): CA 58.134 58.134 58.175 -0.041 RESID 25 (K): CB 32.270 32.270 31.749 0.521 RESID 25 (K): H 8.291 8.291 7.512 0.779 RESID 26 (S): N 113.558 113.558 111.220 2.338 RESID 26 (S): HA 4.541 4.541 4.387 0.154 RESID 26 (S): C 175.212 175.212 175.551 -0.339 RESID 26 (S): CA 59.813 59.813 59.708 0.105 RESID 26 (S): CB 63.672 63.672 64.396 -0.724 RESID 26 (S): H 8.088 8.088 8.086 0.002 RESID 27 (S): N 116.456 116.456 117.376 -0.920 RESID 27 (S): HA 4.534 4.534 4.536 -0.002 RESID 27 (S): C 175.216 175.216 175.379 -0.163 RESID 27 (S): CA 60.042 60.042 58.554 1.488 RESID 27 (S): CB 63.782 63.782 62.857 0.925 RESID 27 (S): H 8.025 8.025 8.424 -0.399 RESID 28 (G): N 108.769 108.769 107.869 0.900 RESID 28 (G): C 174.198 174.198 172.765 1.433 RESID 28 (G): CA 45.875 45.875 44.846 1.029 RESID 28 (G): H 8.051 8.051 7.620 0.431 RESID 29 (A): N 121.719 121.719 121.284 0.435 RESID 29 (A): HA 4.411 4.411 4.501 -0.090 RESID 29 (A): C 177.554 177.554 176.497 1.057 RESID 29 (A): CA 53.085 53.085 53.211 -0.126 RESID 29 (A): CB 18.774 18.774 18.875 -0.101 RESID 29 (A): H 7.749 7.749 7.657 0.092 RESID 30 (L): N 118.220 118.220 113.238 4.982 RESID 30 (L): HA 4.546 4.546 4.490 0.056 RESID 30 (L): C 176.978 176.978 177.711 -0.733 RESID 30 (L): CA 55.667 55.667 55.704 -0.037 RESID 30 (L): CB 42.756 42.756 41.994 0.762 RESID 30 (L): H 7.660 7.660 7.650 0.010 RESID 31 (I): N 118.934 118.934 120.040 -1.106 RESID 31 (I): HA 4.385 4.385 4.193 0.192 RESID 31 (I): C 175.025 175.025 174.935 0.090 RESID 31 (I): CA 62.676 62.676 65.744 -3.068 RESID 31 (I): CB 37.571 37.571 35.541 2.030 RESID 31 (I): H 7.446 7.446 8.179 -0.733 RESID 32 (P): HA 4.479 4.479 4.288 0.191 RESID 32 (P): C 177.601 177.601 177.774 -0.173 RESID 32 (P): CA 65.320 65.320 65.726 -0.406 RESID 32 (P): CB 31.235 31.235 30.623 0.612 RESID 33 (A): N 118.822 118.822 121.604 -2.782 RESID 33 (A): HA 4.367 4.367 4.116 0.251 RESID 33 (A): C 179.269 179.269 179.429 -0.160 RESID 33 (A): CA 54.817 54.817 55.012 -0.195 RESID 33 (A): CB 17.892 17.892 18.364 -0.472 RESID 33 (A): H 7.293 7.293 7.425 -0.132 RESID 34 (I): N 116.953 116.953 119.671 -2.718 RESID 34 (I): HA 4.090 4.090 3.617 0.473 RESID 34 (I): C 177.061 177.061 177.852 -0.791 RESID 34 (I): CA 63.985 63.985 65.201 -1.216 RESID 34 (I): CB 38.119 38.119 38.004 0.115 RESID 34 (I): H 7.766 7.766 7.930 -0.164 RESID 35 (Y): N 118.432 118.432 119.537 -1.105 RESID 35 (Y): HA 4.368 4.368 3.962 0.406 RESID 35 (Y): C 178.052 178.052 178.228 -0.176 RESID 35 (Y): CA 61.122 61.122 62.498 -1.376 RESID 35 (Y): CB 37.936 37.936 38.350 -0.414 RESID 35 (Y): H 7.988 7.988 8.018 -0.030 RESID 36 (M): N 117.042 117.042 117.484 -0.442 RESID 36 (M): HA 4.534 4.534 4.163 0.371 RESID 36 (M): C 177.734 177.734 178.698 -0.964 RESID 36 (M): CA 58.272 58.272 58.080 0.192 RESID 36 (M): CB 31.979 31.979 31.887 0.092 RESID 36 (M): H 7.934 7.934 8.009 -0.075 RESID 37 (L): N 120.539 120.539 119.789 0.750 RESID 37 (L): HA 4.343 4.343 4.046 0.297 RESID 37 (L): C 178.746 178.746 178.659 0.087 RESID 37 (L): CA 58.712 58.712 57.947 0.766 RESID 37 (L): CB 42.038 42.038 41.984 0.054 RESID 37 (L): H 8.013 8.013 7.882 0.131 RESID 38 (V): N 117.729 117.729 116.018 1.711 RESID 38 (V): HA 3.777 3.777 3.889 -0.112 RESID 38 (V): C 179.009 179.009 177.391 1.618 RESID 38 (V): CA 67.199 67.199 64.973 2.226 RESID 38 (V): CB 31.665 31.665 31.928 -0.263 RESID 38 (V): H 8.360 8.360 8.308 0.052 RESID 39 (F): N 120.549 120.549 122.859 -2.310 RESID 39 (F): HA 4.425 4.425 4.511 -0.086 RESID 39 (F): C 179.129 179.129 176.855 2.274 RESID 39 (F): CA 61.522 61.522 61.342 0.180 RESID 39 (F): CB 39.103 39.103 40.303 -1.200 RESID 39 (F): H 8.225 8.225 8.291 -0.066 RESID 40 (L): N 122.778 122.778 115.846 6.932 RESID 40 (L): HA 4.167 4.167 4.438 -0.271 RESID 40 (L): C 180.673 180.673 176.860 3.813 RESID 40 (L): CA 58.638 58.638 57.153 1.485 RESID 40 (L): CB 42.164 42.164 41.079 1.085 RESID 40 (L): H 8.874 8.874 8.440 0.434 RESID 41 (L): N 122.144 122.144 119.532 2.612 RESID 41 (L): HA 4.236 4.236 4.444 -0.208 RESID 41 (L): C 180.709 180.709 178.347 2.362 RESID 41 (L): CA 58.470 58.470 56.603 1.867 RESID 41 (L): CB 41.778 41.778 42.855 -1.077 RESID 41 (L): H 9.193 9.193 7.501 1.692 RESID 42 (G): N 107.124 107.124 102.524 4.600 RESID 42 (G): C 176.537 176.537 174.640 1.897 RESID 42 (G): CA 46.733 46.733 45.804 0.929 RESID 42 (G): H 8.755 8.755 7.782 0.973 RESID 43 (T): N 113.411 113.411 113.935 -0.524 RESID 43 (T): HA 4.299 4.299 4.377 -0.078 RESID 43 (T): C 176.797 176.797 173.537 3.260 RESID 43 (T): CA 64.990 64.990 61.107 3.883 RESID 43 (T): CB 69.731 69.731 68.173 1.558 RESID 43 (T): H 8.179 8.179 7.676 0.503 RESID 44 (T): N 114.667 114.667 116.744 -2.077 RESID 44 (T): HA 4.366 4.366 4.504 -0.138 RESID 44 (T): C 176.375 176.375 174.789 1.586 RESID 44 (T): CA 64.833 64.833 64.228 0.605 RESID 44 (T): CB 69.988 69.988 70.994 -1.006 RESID 44 (T): H 8.026 8.026 7.459 0.567 RESID 45 (G): N 109.336 109.336 107.311 2.025 RESID 45 (G): C 174.924 174.924 174.115 0.809 RESID 45 (G): CA 46.727 46.727 45.206 1.521 RESID 45 (G): H 8.261 8.261 7.915 0.346 RESID 46 (N): N 117.547 117.547 119.208 -1.661 RESID 46 (N): HA 4.739 4.739 4.851 -0.112 RESID 46 (N): C 176.815 176.815 176.759 0.056 RESID 46 (N): CA 55.350 55.350 54.454 0.896 RESID 46 (N): CB 38.493 38.493 39.471 -0.978 RESID 46 (N): H 8.083 8.083 7.992 0.091 RESID 47 (G): N 106.960 106.960 109.640 -2.680 RESID 47 (G): C 175.001 175.001 175.879 -0.878 RESID 47 (G): CA 46.987 46.987 47.237 -0.250 RESID 47 (G): H 8.318 8.318 7.690 0.628 RESID 48 (L): N 120.991 120.991 120.980 0.011 RESID 48 (L): HA 4.489 4.489 3.945 0.544 RESID 48 (L): C 180.375 180.375 179.188 1.187 RESID 48 (L): CA 58.248 58.248 57.952 0.296 RESID 48 (L): CB 42.047 42.047 41.901 0.146 RESID 48 (L): H 7.999 7.999 7.818 0.181 RESID 49 (V): N 121.040 121.040 118.636 2.404 RESID 49 (V): HA 3.833 3.833 3.554 0.279 RESID 49 (V): C 178.016 178.016 178.141 -0.125 RESID 49 (V): CA 67.217 67.217 67.124 0.093 RESID 49 (V): CB 31.940 31.940 31.826 0.114 RESID 49 (V): H 7.989 7.989 7.947 0.042 RESID 50 (L): N 119.986 119.986 118.865 1.121 RESID 50 (L): HA 4.197 4.197 3.931 0.266 RESID 50 (L): C 178.823 178.823 179.385 -0.562 RESID 50 (L): CA 58.690 58.690 57.571 1.119 RESID 50 (L): CB 41.665 41.665 41.239 0.426 RESID 50 (L): H 7.926 7.926 8.142 -0.216 RESID 51 (W): N 117.842 117.842 121.043 -3.201 RESID 51 (W): HA 4.687 4.687 4.394 0.293 RESID 51 (W): C 178.729 178.729 177.221 1.508 RESID 51 (W): CA 60.380 60.380 60.512 -0.132 RESID 51 (W): CB 29.541 29.541 30.193 -0.652 RESID 51 (W): H 8.525 8.525 8.632 -0.107 RESID 52 (T): N 114.722 114.722 115.852 -1.130 RESID 52 (T): HA 4.007 4.007 3.813 0.194 RESID 52 (T): C 176.228 176.228 176.928 -0.700 RESID 52 (T): CA 67.517 67.517 66.998 0.519 RESID 52 (T): CB 69.051 69.051 69.372 -0.321 RESID 52 (T): H 8.248 8.248 8.312 -0.064 RESID 53 (V): N 123.008 123.008 122.192 0.816 RESID 53 (V): HA 3.748 3.748 3.634 0.114 RESID 53 (V): C 178.474 178.474 177.200 1.274 RESID 53 (V): CA 67.455 67.455 66.558 0.897 RESID 53 (V): CB 31.840 31.840 31.694 0.146 RESID 53 (V): H 8.634 8.634 8.899 -0.265 RESID 54 (F): N 119.554 119.554 117.242 2.312 RESID 54 (F): HA 4.410 4.410 4.229 0.181 RESID 54 (F): C 179.173 179.173 176.451 2.722 RESID 54 (F): CA 61.087 61.087 59.852 1.235 RESID 54 (F): CB 38.790 38.790 38.568 0.222 RESID 54 (F): H 8.860 8.860 7.587 1.273 RESID 55 (R): N 118.355 118.355 114.584 3.771 RESID 55 (R): HA 4.120 4.120 4.139 -0.019 RESID 55 (R): C 178.719 178.719 175.809 2.910 RESID 55 (R): CA 58.976 58.976 56.132 2.844 RESID 55 (R): CB 30.078 30.078 30.384 -0.306 RESID 55 (R): H 8.296 8.296 7.833 0.463 RESID 56 (K): N 119.698 119.698 116.443 3.255 RESID 56 (K): HA 4.293 4.293 4.188 0.105 RESID 56 (K): C 178.742 178.742 176.614 2.128 RESID 56 (K): CA 59.051 59.051 57.295 1.756 RESID 56 (K): CB 32.771 32.771 34.361 -1.590 RESID 56 (K): H 8.377 8.377 7.477 0.900 RESID 57 (K): N 119.104 119.104 117.942 1.162 RESID 57 (K): HA 4.345 4.345 4.231 0.114 RESID 57 (K): C 178.311 178.311 177.097 1.214 RESID 57 (K): CA 58.132 58.132 57.411 0.721 RESID 57 (K): CB 32.690 32.690 33.538 -0.848 RESID 57 (K): H 8.610 8.610 7.541 1.069 RESID 58 (G): N 106.684 106.684 106.248 0.436 RESID 58 (G): C 174.451 174.451 175.176 -0.725 RESID 58 (G): CA 45.913 45.913 45.799 0.114 RESID 58 (G): H 8.154 8.154 7.471 0.683 RESID 59 (H): N 116.995 116.995 118.638 -1.643 RESID 59 (H): HA 4.775 4.775 4.299 0.476 RESID 59 (H): C 174.529 174.529 175.998 -1.469 RESID 59 (H): CA 56.140 56.140 57.653 -1.513 RESID 59 (H): CB 28.627 28.627 29.882 -1.255 RESID 59 (H): H 8.106 8.106 8.380 -0.274 RESID 60 (H): N 117.887 117.887 115.060 2.827 RESID 60 (H): HA 4.846 4.846 4.245 0.601 RESID 60 (H): C 174.247 174.247 175.492 -1.245 RESID 60 (H): CA 55.907 55.907 57.521 -1.614 RESID 60 (H): CB 29.050 29.050 30.325 -1.275 RESID 60 (H): H 8.425 8.425 7.920 0.504 RESID 61 (H): N 118.329 118.329 114.375 3.954 RESID 61 (H): HA 4.873 4.873 4.432 0.441 RESID 61 (H): C 174.139 174.139 174.351 -0.212 RESID 61 (H): CA 55.794 55.794 56.299 -0.505 RESID 61 (H): CB 29.270 29.270 30.740 -1.470 RESID 61 (H): H 8.573 8.573 8.652 -0.078 RESID 62 (H): N 118.968 118.968 116.252 2.716 RESID 62 (H): HA 4.875 4.875 4.603 0.272 RESID 62 (H): C 173.827 173.827 174.849 -1.022 RESID 62 (H): CA 55.768 55.768 56.214 -0.446 RESID 62 (H): CB 29.268 29.268 31.217 -1.949 RESID 62 (H): H 8.662 8.662 8.214 0.448 RESID 63 (H): N 118.949 118.949 117.931 1.018 RESID 63 (H): HA 4.850 4.850 4.650 0.200 RESID 63 (H): C 173.433 173.433 174.350 -0.917 RESID 63 (H): CA 55.789 55.789 55.898 -0.109 RESID 63 (H): CB 29.462 29.462 30.027 -0.565 RESID 63 (H): H 8.518 8.518 8.261 0.256 N HA C CA CB H RESID 3 (E): 0.710 0.428 -0.666 -1.105 -0.951 -0.001 RESID 4 (G): -1.020 ----- 0.652 0.222 ----- -0.312 RESID 5 (G): -2.186 ----- 1.133 0.778 ----- -0.110 RESID 6 (D): -3.525 0.344 -0.403 -0.105 -2.615 0.287 RESID 7 (F): -1.348 0.434 -0.933 0.035 -0.574 -0.069 RESID 8 (D): -2.290 0.347 -1.383 -0.892 -3.502 -0.216 RESID 9 (N): 0.142 0.479 -0.299 -0.119 1.993 -0.119 RESID 10 (Y): -2.247 0.398 0.461 -0.744 0.938 -0.489 RESID 11 (Y): -4.033 0.654 2.418 0.262 1.961 -2.016 RESID 12 (G): 3.868 ----- 0.869 -0.002 ----- -0.087 RESID 13 (A): -0.316 -0.092 1.048 0.446 -1.139 -0.153 RESID 14 (D): -0.255 0.374 -1.607 -0.963 -2.747 0.167 RESID 15 (N): -1.212 0.602 0.188 -1.651 0.520 -0.571 RESID 16 (Q): 6.303 0.012 1.352 1.559 0.275 0.195 RESID 17 (S): -1.030 0.119 -0.171 0.613 -1.651 0.635 RESID 18 (E): -1.190 0.420 0.479 -1.129 -0.954 -0.444 RESID 19 (C): 2.352 -0.174 0.036 1.625 -1.075 0.140 RESID 20 (E): -0.829 0.059 -0.926 1.133 -1.415 0.180 RESID 21 (Y): -2.776 0.337 0.210 -1.515 0.236 -0.737 RESID 22 (T): 3.358 0.547 0.751 0.889 0.817 0.006 RESID 23 (D): 0.195 0.044 -0.925 -1.934 -4.444 0.381 RESID 24 (W): -0.762 0.584 0.790 -1.300 -0.678 -0.424 RESID 25 (K): 2.684 1.799 0.016 -0.041 0.521 0.779 RESID 26 (S): 2.338 0.154 -0.339 0.105 -0.724 0.002 RESID 27 (S): -0.920 -0.002 -0.163 1.488 0.925 -0.399 RESID 28 (G): 0.900 ----- 1.433 1.029 ----- 0.431 RESID 29 (A): 0.435 -0.090 1.057 -0.126 -0.101 0.092 RESID 30 (L): 4.982 0.056 -0.733 -0.037 0.762 0.010 RESID 31 (I): -1.106 0.192 0.090 -3.068 2.030 -0.733 RESID 32 (P): ----- 0.191 -0.173 -0.406 0.612 ----- RESID 33 (A): -2.782 0.251 -0.160 -0.195 -0.472 -0.132 RESID 34 (I): -2.718 0.473 -0.791 -1.216 0.115 -0.164 RESID 35 (Y): -1.105 0.406 -0.176 -1.376 -0.414 -0.030 RESID 36 (M): -0.442 0.371 -0.964 0.192 0.092 -0.075 RESID 37 (L): 0.750 0.297 0.087 0.766 0.054 0.131 RESID 38 (V): 1.711 -0.112 1.618 2.226 -0.263 0.052 RESID 39 (F): -2.310 -0.086 2.274 0.180 -1.200 -0.066 RESID 40 (L): 6.932 -0.271 3.813 1.485 1.085 0.434 RESID 41 (L): 2.612 -0.208 2.362 1.867 -1.077 1.692 RESID 42 (G): 4.600 ----- 1.897 0.929 ----- 0.973 RESID 43 (T): -0.524 -0.078 3.260 3.883 1.558 0.503 RESID 44 (T): -2.077 -0.138 1.586 0.605 -1.006 0.567 RESID 45 (G): 2.025 ----- 0.809 1.521 ----- 0.346 RESID 46 (N): -1.661 -0.112 0.056 0.896 -0.978 0.091 RESID 47 (G): -2.680 ----- -0.878 -0.250 ----- 0.628 RESID 48 (L): 0.011 0.544 1.187 0.296 0.146 0.181 RESID 49 (V): 2.404 0.279 -0.125 0.093 0.114 0.042 RESID 50 (L): 1.121 0.266 -0.562 1.119 0.426 -0.216 RESID 51 (W): -3.201 0.293 1.508 -0.132 -0.652 -0.107 RESID 52 (T): -1.130 0.194 -0.700 0.519 -0.321 -0.064 RESID 53 (V): 0.816 0.114 1.274 0.897 0.146 -0.265 RESID 54 (F): 2.312 0.181 2.722 1.235 0.222 1.273 RESID 55 (R): 3.771 -0.019 2.910 2.844 -0.306 0.463 RESID 56 (K): 3.255 0.105 2.128 1.756 -1.590 0.900 RESID 57 (K): 1.162 0.114 1.214 0.721 -0.848 1.069 RESID 58 (G): 0.436 ----- -0.725 0.114 ----- 0.683 RESID 59 (H): -1.643 0.476 -1.469 -1.513 -1.255 -0.274 RESID 60 (H): 2.827 0.601 -1.245 -1.614 -1.275 0.504 RESID 61 (H): 3.954 0.441 -0.212 -0.505 -1.470 -0.078 RESID 62 (H): 2.716 0.272 -1.022 -0.446 -1.949 0.448 RESID 63 (H): 1.018 0.200 -0.917 -0.109 -0.565 0.256 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 61 Average Difference: -0.399 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 66 Average Difference: -0.222 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 62 Average Difference: -0.402 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 62 Average Difference: -0.199 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 54 Average Difference: 0.453 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 61 Average Difference: -0.112 +/- 0.546 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.365 -0.043 RESID 2 (E): HA 4.678 4.678 4.624 0.054 RESID 2 (E): C 175.160 175.160 176.335 -1.175 RESID 2 (E): CA 56.093 56.093 55.834 0.259 RESID 2 (E): CB 29.175 29.175 30.155 -0.980 RESID 2 (E): H 8.641 8.641 8.318 0.323 RESID 3 (E): N 121.391 121.391 120.955 0.436 RESID 3 (E): HA 4.630 4.630 4.260 0.370 RESID 3 (E): C 176.097 176.097 176.646 -0.549 RESID 3 (E): CA 56.087 56.087 56.776 -0.689 RESID 3 (E): CB 29.184 29.184 30.441 -1.256 RESID 3 (E): H 8.448 8.448 8.511 -0.063 RESID 4 (G): N 109.002 109.002 107.922 1.080 RESID 4 (G): C 174.407 174.407 173.853 0.554 RESID 4 (G): CA 45.445 45.445 44.298 1.147 RESID 4 (G): H 8.333 8.333 8.152 0.181 RESID 5 (G): N 107.419 107.419 110.045 -2.626 RESID 5 (G): C 173.914 173.914 173.738 0.176 RESID 5 (G): CA 45.490 45.490 45.802 -0.312 RESID 5 (G): H 8.120 8.120 8.280 -0.160 RESID 6 (D): N 117.918 117.918 116.834 1.084 RESID 6 (D): HA 4.906 4.906 4.394 0.512 RESID 6 (D): C 175.114 175.114 174.897 0.217 RESID 6 (D): CA 53.119 53.119 52.787 0.332 RESID 6 (D): CB 37.959 37.959 40.740 -2.781 RESID 6 (D): H 8.204 8.204 7.785 0.419 RESID 7 (F): N 119.801 119.801 118.561 1.240 RESID 7 (F): HA 4.710 4.710 4.279 0.431 RESID 7 (F): C 175.789 175.789 174.911 0.878 RESID 7 (F): CA 58.676 58.676 59.320 -0.644 RESID 7 (F): CB 39.169 39.169 37.898 1.271 RESID 7 (F): H 8.072 8.072 8.036 0.036 RESID 8 (D): N 117.963 117.963 118.296 -0.333 RESID 8 (D): HA 4.777 4.777 4.811 -0.034 RESID 8 (D): C 174.919 174.919 176.346 -1.427 RESID 8 (D): CA 53.580 53.580 53.901 -0.321 RESID 8 (D): CB 37.723 37.723 41.944 -4.221 RESID 8 (D): H 8.184 8.184 8.239 -0.055 RESID 9 (N): N 117.736 117.736 119.028 -1.292 RESID 9 (N): HA 4.790 4.790 4.432 0.358 RESID 9 (N): C 174.974 174.974 175.948 -0.974 RESID 9 (N): CA 53.736 53.736 54.844 -1.108 RESID 9 (N): CB 38.570 38.570 38.214 0.356 RESID 9 (N): H 8.080 8.080 8.327 -0.247 RESID 10 (Y): N 119.580 119.580 120.458 -0.878 RESID 10 (Y): HA 4.626 4.626 4.215 0.411 RESID 10 (Y): C 175.935 175.935 176.507 -0.572 RESID 10 (Y): CA 58.779 58.779 59.907 -1.128 RESID 10 (Y): CB 38.514 38.514 38.351 0.163 RESID 10 (Y): H 7.869 7.869 8.142 -0.273 RESID 11 (Y): N 120.254 120.254 119.886 0.368 RESID 11 (Y): HA 4.619 4.619 4.338 0.281 RESID 11 (Y): C 176.666 176.666 174.917 1.749 RESID 11 (Y): CA 58.856 58.856 58.836 0.020 RESID 11 (Y): CB 38.488 38.488 37.098 1.390 RESID 11 (Y): H 7.906 7.906 8.797 -0.891 RESID 12 (G): N 108.226 108.226 103.873 4.353 RESID 12 (G): C 174.314 174.314 173.463 0.851 RESID 12 (G): CA 45.780 45.780 45.418 0.362 RESID 12 (G): H 7.817 7.817 7.809 0.008 RESID 13 (A): N 122.970 122.970 121.917 1.053 RESID 13 (A): HA 4.470 4.470 4.619 -0.149 RESID 13 (A): C 178.137 178.137 177.159 0.978 RESID 13 (A): CA 53.450 53.450 53.027 0.423 RESID 13 (A): CB 18.683 18.683 20.098 -1.415 RESID 13 (A): H 7.913 7.913 8.347 -0.434 RESID 14 (D): N 116.374 116.374 117.987 -1.613 RESID 14 (D): HA 4.875 4.875 4.672 0.203 RESID 14 (D): C 175.450 175.450 177.228 -1.778 RESID 14 (D): CA 53.640 53.640 54.987 -1.347 RESID 14 (D): CB 37.862 37.862 41.108 -3.246 RESID 14 (D): H 8.348 8.348 8.095 0.253 RESID 15 (N): N 118.423 118.423 117.769 0.654 RESID 15 (N): HA 4.870 4.870 4.657 0.213 RESID 15 (N): C 176.054 176.054 176.357 -0.303 RESID 15 (N): CA 54.428 54.428 55.571 -1.143 RESID 15 (N): CB 38.682 38.682 38.167 0.515 RESID 15 (N): H 8.272 8.272 8.640 -0.368 RESID 16 (Q): N 120.129 120.129 114.669 5.460 RESID 16 (Q): HA 4.416 4.416 4.171 0.245 RESID 16 (Q): C 177.337 177.337 176.434 0.903 RESID 16 (Q): CA 58.256 58.256 57.697 0.559 RESID 16 (Q): CB 28.784 28.784 28.648 0.136 RESID 16 (Q): H 8.481 8.481 8.347 0.134 RESID 17 (S): N 115.051 115.051 116.401 -1.350 RESID 17 (S): HA 4.505 4.505 4.357 0.148 RESID 17 (S): C 175.596 175.596 176.154 -0.558 RESID 17 (S): CA 60.767 60.767 60.932 -0.165 RESID 17 (S): CB 63.325 63.325 64.546 -1.221 RESID 17 (S): H 8.380 8.380 8.176 0.204 RESID 18 (E): N 120.901 120.901 120.620 0.281 RESID 18 (E): HA 4.459 4.459 4.113 0.346 RESID 18 (E): C 177.867 177.867 176.923 0.944 RESID 18 (E): CA 58.223 58.223 59.008 -0.785 RESID 18 (E): CB 28.065 28.065 28.796 -0.731 RESID 18 (E): H 8.233 8.233 8.250 -0.017 RESID 19 (C): N 118.899 118.899 115.467 3.432 RESID 19 (C): HA 4.476 4.476 4.559 -0.083 RESID 19 (C): C 175.896 175.896 175.994 -0.098 RESID 19 (C): CA 61.262 61.262 59.656 1.606 RESID 19 (C): CB 27.059 27.059 28.972 -1.913 RESID 19 (C): H 8.245 8.245 8.056 0.189 RESID 20 (E): N 120.324 120.324 120.724 -0.400 RESID 20 (E): HA 4.327 4.327 4.246 0.081 RESID 20 (E): C 177.163 177.163 177.745 -0.582 RESID 20 (E): CA 58.372 58.372 57.627 0.745 RESID 20 (E): CB 28.044 28.044 28.712 -0.668 RESID 20 (E): H 8.299 8.299 7.798 0.501 RESID 21 (Y): N 118.601 118.601 122.019 -3.418 RESID 21 (Y): HA 4.605 4.605 4.493 0.112 RESID 21 (Y): C 177.166 177.166 176.231 0.935 RESID 21 (Y): CA 60.406 60.406 61.862 -1.456 RESID 21 (Y): CB 38.478 38.478 38.658 -0.180 RESID 21 (Y): H 8.165 8.165 8.714 -0.549 RESID 22 (T): N 112.362 112.362 112.645 -0.283 RESID 22 (T): HA 4.203 4.203 3.642 0.561 RESID 22 (T): C 176.226 176.226 174.199 2.027 RESID 22 (T): CA 64.825 64.825 63.770 1.055 RESID 22 (T): CB 69.471 69.471 67.709 1.762 RESID 22 (T): H 8.063 8.063 8.351 -0.288 RESID 23 (D): N 121.414 121.414 119.903 1.511 RESID 23 (D): HA 4.743 4.743 4.734 0.009 RESID 23 (D): C 176.664 176.664 176.212 0.452 RESID 23 (D): CA 55.159 55.159 55.444 -0.285 RESID 23 (D): CB 37.475 37.475 42.180 -4.705 RESID 23 (D): H 8.355 8.355 7.622 0.733 RESID 24 (W): N 121.858 121.858 123.947 -2.089 RESID 24 (W): HA 4.640 4.640 4.163 0.477 RESID 24 (W): C 178.311 178.311 176.840 1.471 RESID 24 (W): CA 59.644 59.644 61.453 -1.809 RESID 24 (W): CB 28.743 28.743 29.537 -0.794 RESID 24 (W): H 8.363 8.363 8.910 -0.547 RESID 25 (K): N 120.099 120.099 117.044 3.055 RESID 25 (K): HA 4.076 4.076 2.519 1.557 RESID 25 (K): C 177.946 177.946 177.642 0.304 RESID 25 (K): CA 58.134 58.134 58.381 -0.247 RESID 25 (K): CB 32.270 32.270 31.802 0.468 RESID 25 (K): H 8.291 8.291 7.339 0.952 RESID 26 (S): N 113.558 113.558 112.695 0.863 RESID 26 (S): HA 4.541 4.541 4.333 0.208 RESID 26 (S): C 175.212 175.212 176.220 -1.008 RESID 26 (S): CA 59.813 59.813 60.205 -0.392 RESID 26 (S): CB 63.672 63.672 64.514 -0.842 RESID 26 (S): H 8.088 8.088 7.413 0.675 RESID 27 (S): N 116.456 116.456 118.664 -2.208 RESID 27 (S): HA 4.534 4.534 4.502 0.032 RESID 27 (S): C 175.216 175.216 175.598 -0.382 RESID 27 (S): CA 60.042 60.042 59.222 0.820 RESID 27 (S): CB 63.782 63.782 62.821 0.961 RESID 27 (S): H 8.025 8.025 8.631 -0.606 RESID 28 (G): N 108.769 108.769 108.218 0.551 RESID 28 (G): C 174.198 174.198 173.892 0.306 RESID 28 (G): CA 45.875 45.875 44.879 0.996 RESID 28 (G): H 8.051 8.051 7.564 0.487 RESID 29 (A): N 121.719 121.719 122.388 -0.669 RESID 29 (A): HA 4.411 4.411 4.503 -0.092 RESID 29 (A): C 177.554 177.554 176.810 0.744 RESID 29 (A): CA 53.085 53.085 52.531 0.554 RESID 29 (A): CB 18.774 18.774 18.216 0.558 RESID 29 (A): H 7.749 7.749 7.685 0.064 RESID 30 (L): N 118.220 118.220 111.608 6.612 RESID 30 (L): HA 4.546 4.546 4.516 0.030 RESID 30 (L): C 176.978 176.978 177.556 -0.578 RESID 30 (L): CA 55.667 55.667 55.951 -0.284 RESID 30 (L): CB 42.756 42.756 42.114 0.642 RESID 30 (L): H 7.660 7.660 7.473 0.187 RESID 31 (I): N 118.934 118.934 122.987 -4.053 RESID 31 (I): HA 4.385 4.385 4.037 0.348 RESID 31 (I): C 175.025 175.025 175.208 -0.183 RESID 31 (I): CA 62.676 62.676 67.728 -5.052 RESID 31 (I): CB 37.571 37.571 35.541 2.030 RESID 31 (I): H 7.446 7.446 7.779 -0.333 RESID 32 (P): HA 4.479 4.479 4.187 0.292 RESID 32 (P): C 177.601 177.601 178.378 -0.777 RESID 32 (P): CA 65.320 65.320 66.155 -0.835 RESID 32 (P): CB 31.235 31.235 30.839 0.396 RESID 33 (A): N 118.822 118.822 121.943 -3.121 RESID 33 (A): HA 4.367 4.367 4.014 0.353 RESID 33 (A): C 179.269 179.269 179.962 -0.693 RESID 33 (A): CA 54.817 54.817 55.270 -0.453 RESID 33 (A): CB 17.892 17.892 18.168 -0.276 RESID 33 (A): H 7.293 7.293 8.125 -0.832 RESID 34 (I): N 116.953 116.953 118.960 -2.007 RESID 34 (I): HA 4.090 4.090 3.632 0.458 RESID 34 (I): C 177.061 177.061 178.394 -1.333 RESID 34 (I): CA 63.985 63.985 65.124 -1.139 RESID 34 (I): CB 38.119 38.119 37.087 1.032 RESID 34 (I): H 7.766 7.766 7.679 0.087 RESID 35 (Y): N 118.432 118.432 119.647 -1.215 RESID 35 (Y): HA 4.368 4.368 4.012 0.356 RESID 35 (Y): C 178.052 178.052 178.416 -0.364 RESID 35 (Y): CA 61.122 61.122 62.617 -1.495 RESID 35 (Y): CB 37.936 37.936 38.290 -0.354 RESID 35 (Y): H 7.988 7.988 8.113 -0.125 RESID 36 (M): N 117.042 117.042 118.047 -1.005 RESID 36 (M): HA 4.534 4.534 4.194 0.340 RESID 36 (M): C 177.734 177.734 178.557 -0.823 RESID 36 (M): CA 58.272 58.272 57.958 0.314 RESID 36 (M): CB 31.979 31.979 32.052 -0.073 RESID 36 (M): H 7.934 7.934 8.736 -0.802 RESID 37 (L): N 120.539 120.539 120.083 0.456 RESID 37 (L): HA 4.343 4.343 4.052 0.291 RESID 37 (L): C 178.746 178.746 178.595 0.151 RESID 37 (L): CA 58.712 58.712 58.113 0.599 RESID 37 (L): CB 42.038 42.038 42.108 -0.070 RESID 37 (L): H 8.013 8.013 8.344 -0.331 RESID 38 (V): N 117.729 117.729 116.824 0.905 RESID 38 (V): HA 3.777 3.777 3.873 -0.096 RESID 38 (V): C 179.009 179.009 176.982 2.027 RESID 38 (V): CA 67.199 67.199 64.655 2.544 RESID 38 (V): CB 31.665 31.665 32.334 -0.669 RESID 38 (V): H 8.360 8.360 7.932 0.428 RESID 39 (F): N 120.549 120.549 122.686 -2.137 RESID 39 (F): HA 4.425 4.425 4.474 -0.049 RESID 39 (F): C 179.129 179.129 176.616 2.513 RESID 39 (F): CA 61.522 61.522 61.392 0.130 RESID 39 (F): CB 39.103 39.103 40.867 -1.764 RESID 39 (F): H 8.225 8.225 8.107 0.118 RESID 40 (L): N 122.778 122.778 116.476 6.302 RESID 40 (L): HA 4.167 4.167 4.360 -0.193 RESID 40 (L): C 180.673 180.673 176.723 3.950 RESID 40 (L): CA 58.638 58.638 57.120 1.518 RESID 40 (L): CB 42.164 42.164 41.035 1.129 RESID 40 (L): H 8.874 8.874 8.336 0.538 RESID 41 (L): N 122.144 122.144 119.051 3.093 RESID 41 (L): HA 4.236 4.236 4.444 -0.208 RESID 41 (L): C 180.709 180.709 178.463 2.246 RESID 41 (L): CA 58.470 58.470 56.574 1.896 RESID 41 (L): CB 41.778 41.778 42.918 -1.140 RESID 41 (L): H 9.193 9.193 7.588 1.605 RESID 42 (G): N 107.124 107.124 104.365 2.759 RESID 42 (G): C 176.537 176.537 174.545 1.992 RESID 42 (G): CA 46.733 46.733 45.784 0.949 RESID 42 (G): H 8.755 8.755 7.660 1.095 RESID 43 (T): N 113.411 113.411 115.560 -2.149 RESID 43 (T): HA 4.299 4.299 4.515 -0.216 RESID 43 (T): C 176.797 176.797 173.916 2.881 RESID 43 (T): CA 64.990 64.990 60.848 4.142 RESID 43 (T): CB 69.731 69.731 68.758 0.973 RESID 43 (T): H 8.179 8.179 7.714 0.465 RESID 44 (T): N 114.667 114.667 116.625 -1.958 RESID 44 (T): HA 4.366 4.366 4.491 -0.125 RESID 44 (T): C 176.375 176.375 175.267 1.108 RESID 44 (T): CA 64.833 64.833 64.450 0.383 RESID 44 (T): CB 69.988 69.988 70.651 -0.663 RESID 44 (T): H 8.026 8.026 7.752 0.274 RESID 45 (G): N 109.336 109.336 109.849 -0.513 RESID 45 (G): C 174.924 174.924 174.913 0.011 RESID 45 (G): CA 46.727 46.727 45.449 1.278 RESID 45 (G): H 8.261 8.261 8.062 0.199 RESID 46 (N): N 117.547 117.547 120.800 -3.253 RESID 46 (N): HA 4.739 4.739 4.390 0.349 RESID 46 (N): C 176.815 176.815 177.442 -0.627 RESID 46 (N): CA 55.350 55.350 55.996 -0.646 RESID 46 (N): CB 38.493 38.493 37.837 0.655 RESID 46 (N): H 8.083 8.083 8.497 -0.414 RESID 47 (G): N 106.960 106.960 106.893 0.067 RESID 47 (G): C 175.001 175.001 176.263 -1.262 RESID 47 (G): CA 46.987 46.987 46.699 0.288 RESID 47 (G): H 8.318 8.318 8.453 -0.135 RESID 48 (L): N 120.991 120.991 122.685 -1.694 RESID 48 (L): HA 4.489 4.489 4.078 0.411 RESID 48 (L): C 180.375 180.375 178.743 1.632 RESID 48 (L): CA 58.248 58.248 57.702 0.546 RESID 48 (L): CB 42.047 42.047 42.102 -0.055 RESID 48 (L): H 7.999 7.999 7.538 0.461 RESID 49 (V): N 121.040 121.040 119.784 1.256 RESID 49 (V): HA 3.833 3.833 3.676 0.157 RESID 49 (V): C 178.016 178.016 177.915 0.101 RESID 49 (V): CA 67.217 67.217 67.254 -0.037 RESID 49 (V): CB 31.940 31.940 31.515 0.425 RESID 49 (V): H 7.989 7.989 8.623 -0.634 RESID 50 (L): N 119.986 119.986 119.420 0.566 RESID 50 (L): HA 4.197 4.197 4.031 0.166 RESID 50 (L): C 178.823 178.823 179.416 -0.593 RESID 50 (L): CA 58.690 58.690 58.075 0.615 RESID 50 (L): CB 41.665 41.665 41.625 0.040 RESID 50 (L): H 7.926 7.926 7.915 0.011 RESID 51 (W): N 117.842 117.842 121.379 -3.537 RESID 51 (W): HA 4.687 4.687 4.405 0.282 RESID 51 (W): C 178.729 178.729 178.350 0.379 RESID 51 (W): CA 60.380 60.380 61.178 -0.798 RESID 51 (W): CB 29.541 29.541 29.971 -0.430 RESID 51 (W): H 8.525 8.525 8.265 0.260 RESID 52 (T): N 114.722 114.722 117.592 -2.870 RESID 52 (T): HA 4.007 4.007 3.542 0.465 RESID 52 (T): C 176.228 176.228 176.611 -0.383 RESID 52 (T): CA 67.517 67.517 67.466 0.051 RESID 52 (T): CB 69.051 69.051 69.116 -0.065 RESID 52 (T): H 8.248 8.248 8.785 -0.537 RESID 53 (V): N 123.008 123.008 120.627 2.381 RESID 53 (V): HA 3.748 3.748 3.602 0.146 RESID 53 (V): C 178.474 178.474 177.341 1.133 RESID 53 (V): CA 67.455 67.455 66.964 0.491 RESID 53 (V): CB 31.840 31.840 31.334 0.506 RESID 53 (V): H 8.634 8.634 8.735 -0.101 RESID 54 (F): N 119.554 119.554 118.997 0.557 RESID 54 (F): HA 4.410 4.410 4.033 0.377 RESID 54 (F): C 179.173 179.173 177.950 1.223 RESID 54 (F): CA 61.087 61.087 62.488 -1.401 RESID 54 (F): CB 38.790 38.790 38.679 0.111 RESID 54 (F): H 8.860 8.860 7.732 1.128 RESID 55 (R): N 118.355 118.355 113.404 4.951 RESID 55 (R): HA 4.120 4.120 4.129 -0.009 RESID 55 (R): C 178.719 178.719 176.384 2.335 RESID 55 (R): CA 58.976 58.976 57.536 1.440 RESID 55 (R): CB 30.078 30.078 29.956 0.122 RESID 55 (R): H 8.296 8.296 7.463 0.833 RESID 56 (K): N 119.698 119.698 115.177 4.521 RESID 56 (K): HA 4.293 4.293 4.329 -0.036 RESID 56 (K): C 178.742 178.742 177.245 1.497 RESID 56 (K): CA 59.051 59.051 57.545 1.506 RESID 56 (K): CB 32.771 32.771 33.370 -0.599 RESID 56 (K): H 8.377 8.377 7.704 0.673 RESID 57 (K): N 119.104 119.104 119.482 -0.378 RESID 57 (K): HA 4.345 4.345 4.142 0.203 RESID 57 (K): C 178.311 178.311 178.243 0.068 RESID 57 (K): CA 58.132 58.132 56.185 1.947 RESID 57 (K): CB 32.690 32.690 33.449 -0.759 RESID 57 (K): H 8.610 8.610 8.312 0.298 RESID 58 (G): N 106.684 106.684 107.936 -1.252 RESID 58 (G): C 174.451 174.451 174.999 -0.548 RESID 58 (G): CA 45.913 45.913 46.371 -0.458 RESID 58 (G): H 8.154 8.154 7.957 0.197 RESID 59 (H): N 116.995 116.995 120.331 -3.336 RESID 59 (H): HA 4.775 4.775 4.099 0.676 RESID 59 (H): C 174.529 174.529 175.188 -0.659 RESID 59 (H): CA 56.140 56.140 58.209 -2.070 RESID 59 (H): CB 28.627 28.627 29.590 -0.963 RESID 59 (H): H 8.106 8.106 7.839 0.267 RESID 60 (H): N 117.887 117.887 115.493 2.394 RESID 60 (H): HA 4.846 4.846 4.079 0.767 RESID 60 (H): C 174.247 174.247 174.881 -0.634 RESID 60 (H): CA 55.907 55.907 53.792 2.115 RESID 60 (H): CB 29.050 29.050 27.159 1.891 RESID 60 (H): H 8.425 8.425 7.297 1.128 RESID 61 (H): N 118.329 118.329 121.152 -2.823 RESID 61 (H): HA 4.873 4.873 4.060 0.813 RESID 61 (H): C 174.139 174.139 176.165 -2.026 RESID 61 (H): CA 55.794 55.794 57.971 -2.177 RESID 61 (H): CB 29.270 29.270 29.220 0.050 RESID 61 (H): H 8.573 8.573 7.584 0.989 RESID 62 (H): N 118.968 118.968 117.957 1.011 RESID 62 (H): HA 4.875 4.875 4.490 0.385 RESID 62 (H): C 173.827 173.827 176.514 -2.687 RESID 62 (H): CA 55.768 55.768 57.981 -2.213 RESID 62 (H): CB 29.268 29.268 30.242 -0.974 RESID 62 (H): H 8.662 8.662 8.303 0.359 RESID 63 (H): N 118.949 118.949 119.320 -0.371 RESID 63 (H): HA 4.850 4.850 4.913 -0.063 RESID 63 (H): C 173.433 173.433 175.431 -1.998 RESID 63 (H): CA 55.789 55.789 54.875 0.914 RESID 63 (H): CB 29.462 29.462 26.805 2.657 RESID 63 (H): H 8.518 8.518 8.017 0.501 N HA C CA CB H RESID 3 (E): 0.436 0.370 -0.549 -0.689 -1.256 -0.063 RESID 4 (G): 1.080 ----- 0.554 1.147 ----- 0.181 RESID 5 (G): -2.626 ----- 0.176 -0.312 ----- -0.160 RESID 6 (D): 1.084 0.512 0.217 0.332 -2.781 0.419 RESID 7 (F): 1.240 0.431 0.878 -0.644 1.271 0.036 RESID 8 (D): -0.333 -0.034 -1.427 -0.321 -4.221 -0.055 RESID 9 (N): -1.292 0.358 -0.974 -1.108 0.356 -0.247 RESID 10 (Y): -0.878 0.411 -0.572 -1.128 0.163 -0.273 RESID 11 (Y): 0.368 0.281 1.749 0.020 1.390 -0.891 RESID 12 (G): 4.353 ----- 0.851 0.362 ----- 0.008 RESID 13 (A): 1.053 -0.149 0.978 0.423 -1.415 -0.434 RESID 14 (D): -1.613 0.203 -1.778 -1.347 -3.246 0.253 RESID 15 (N): 0.654 0.213 -0.303 -1.143 0.515 -0.368 RESID 16 (Q): 5.460 0.245 0.903 0.559 0.136 0.134 RESID 17 (S): -1.350 0.148 -0.558 -0.165 -1.221 0.204 RESID 18 (E): 0.281 0.346 0.944 -0.785 -0.731 -0.017 RESID 19 (C): 3.432 -0.083 -0.098 1.606 -1.913 0.189 RESID 20 (E): -0.400 0.081 -0.582 0.745 -0.668 0.501 RESID 21 (Y): -3.418 0.112 0.935 -1.456 -0.180 -0.549 RESID 22 (T): -0.283 0.561 2.027 1.055 1.762 -0.288 RESID 23 (D): 1.511 0.009 0.452 -0.285 -4.705 0.733 RESID 24 (W): -2.089 0.477 1.471 -1.809 -0.794 -0.547 RESID 25 (K): 3.055 1.557 0.304 -0.247 0.468 0.952 RESID 26 (S): 0.863 0.208 -1.008 -0.392 -0.842 0.675 RESID 27 (S): -2.208 0.032 -0.382 0.820 0.961 -0.606 RESID 28 (G): 0.551 ----- 0.306 0.996 ----- 0.487 RESID 29 (A): -0.669 -0.092 0.744 0.554 0.558 0.064 RESID 30 (L): 6.612 0.030 -0.578 -0.284 0.642 0.187 RESID 31 (I): -4.053 0.348 -0.183 -5.052 2.030 -0.333 RESID 32 (P): ----- 0.292 -0.777 -0.835 0.396 ----- RESID 33 (A): -3.121 0.353 -0.693 -0.453 -0.276 -0.832 RESID 34 (I): -2.007 0.458 -1.333 -1.139 1.032 0.087 RESID 35 (Y): -1.215 0.356 -0.364 -1.495 -0.354 -0.125 RESID 36 (M): -1.005 0.340 -0.823 0.314 -0.073 -0.802 RESID 37 (L): 0.456 0.291 0.151 0.599 -0.070 -0.331 RESID 38 (V): 0.905 -0.096 2.027 2.544 -0.669 0.428 RESID 39 (F): -2.137 -0.049 2.513 0.130 -1.764 0.118 RESID 40 (L): 6.302 -0.193 3.950 1.518 1.129 0.538 RESID 41 (L): 3.093 -0.208 2.246 1.896 -1.140 1.605 RESID 42 (G): 2.759 ----- 1.992 0.949 ----- 1.095 RESID 43 (T): -2.149 -0.216 2.881 4.142 0.973 0.465 RESID 44 (T): -1.958 -0.125 1.108 0.383 -0.663 0.274 RESID 45 (G): -0.513 ----- 0.011 1.278 ----- 0.199 RESID 46 (N): -3.253 0.349 -0.627 -0.646 0.655 -0.414 RESID 47 (G): 0.067 ----- -1.262 0.288 ----- -0.135 RESID 48 (L): -1.694 0.411 1.632 0.546 -0.055 0.461 RESID 49 (V): 1.256 0.157 0.101 -0.037 0.425 -0.634 RESID 50 (L): 0.566 0.166 -0.593 0.615 0.040 0.011 RESID 51 (W): -3.537 0.282 0.379 -0.798 -0.430 0.260 RESID 52 (T): -2.870 0.465 -0.383 0.051 -0.065 -0.537 RESID 53 (V): 2.381 0.146 1.133 0.491 0.506 -0.101 RESID 54 (F): 0.557 0.377 1.223 -1.401 0.111 1.128 RESID 55 (R): 4.951 -0.009 2.335 1.440 0.122 0.833 RESID 56 (K): 4.521 -0.036 1.497 1.506 -0.599 0.673 RESID 57 (K): -0.378 0.203 0.068 1.947 -0.759 0.298 RESID 58 (G): -1.252 ----- -0.548 -0.458 ----- 0.197 RESID 59 (H): -3.336 0.676 -0.659 -2.070 -0.963 0.267 RESID 60 (H): 2.394 0.767 -0.634 2.115 1.891 1.128 RESID 61 (H): -2.823 0.813 -2.026 -2.177 0.050 0.989 RESID 62 (H): 1.011 0.385 -2.687 -2.213 -0.974 0.359 RESID 63 (H): -0.371 -0.063 -1.998 0.914 2.657 0.501 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 61 Average Difference: -0.137 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 66 Average Difference: -0.237 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 62 Average Difference: -0.212 +/- 1.305 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 62 Average Difference: -0.027 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 54 Average Difference: 0.251 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 61 Average Difference: -0.140 +/- 0.527 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.838 0.484 RESID 2 (E): HA 4.678 4.678 4.508 0.170 RESID 2 (E): C 175.160 175.160 175.137 0.023 RESID 2 (E): CA 56.093 56.093 56.357 -0.264 RESID 2 (E): CB 29.175 29.175 30.480 -1.305 RESID 2 (E): H 8.641 8.641 8.253 0.388 RESID 3 (E): N 121.391 121.391 118.668 2.723 RESID 3 (E): HA 4.630 4.630 4.188 0.442 RESID 3 (E): C 176.097 176.097 175.204 0.893 RESID 3 (E): CA 56.087 56.087 56.792 -0.705 RESID 3 (E): CB 29.184 29.184 29.939 -0.755 RESID 3 (E): H 8.448 8.448 8.228 0.220 RESID 4 (G): N 109.002 109.002 105.780 3.222 RESID 4 (G): C 174.407 174.407 174.563 -0.156 RESID 4 (G): CA 45.445 45.445 45.957 -0.512 RESID 4 (G): H 8.333 8.333 9.208 -0.875 RESID 5 (G): N 107.419 107.419 107.743 -0.324 RESID 5 (G): C 173.914 173.914 173.657 0.257 RESID 5 (G): CA 45.490 45.490 45.921 -0.431 RESID 5 (G): H 8.120 8.120 9.152 -1.032 RESID 6 (D): N 117.918 117.918 120.094 -2.176 RESID 6 (D): HA 4.906 4.906 4.610 0.296 RESID 6 (D): C 175.114 175.114 175.820 -0.706 RESID 6 (D): CA 53.119 53.119 53.301 -0.182 RESID 6 (D): CB 37.959 37.959 40.438 -2.479 RESID 6 (D): H 8.204 8.204 8.021 0.183 RESID 7 (F): N 119.801 119.801 120.959 -1.158 RESID 7 (F): HA 4.710 4.710 4.418 0.292 RESID 7 (F): C 175.789 175.789 176.596 -0.807 RESID 7 (F): CA 58.676 58.676 58.730 -0.054 RESID 7 (F): CB 39.169 39.169 39.669 -0.500 RESID 7 (F): H 8.072 8.072 7.975 0.097 RESID 8 (D): N 117.963 117.963 121.192 -3.229 RESID 8 (D): HA 4.777 4.777 4.691 0.086 RESID 8 (D): C 174.919 174.919 176.537 -1.618 RESID 8 (D): CA 53.580 53.580 54.693 -1.113 RESID 8 (D): CB 37.723 37.723 41.005 -3.283 RESID 8 (D): H 8.184 8.184 8.917 -0.733 RESID 9 (N): N 117.736 117.736 116.368 1.368 RESID 9 (N): HA 4.790 4.790 4.090 0.700 RESID 9 (N): C 174.974 174.974 174.703 0.271 RESID 9 (N): CA 53.736 53.736 55.081 -1.345 RESID 9 (N): CB 38.570 38.570 37.313 1.257 RESID 9 (N): H 8.080 8.080 8.336 -0.256 RESID 10 (Y): N 119.580 119.580 118.758 0.822 RESID 10 (Y): HA 4.626 4.626 4.048 0.578 RESID 10 (Y): C 175.935 175.935 176.150 -0.215 RESID 10 (Y): CA 58.779 58.779 59.734 -0.955 RESID 10 (Y): CB 38.514 38.514 38.436 0.078 RESID 10 (Y): H 7.869 7.869 7.195 0.674 RESID 11 (Y): N 120.254 120.254 116.480 3.774 RESID 11 (Y): HA 4.619 4.619 4.167 0.452 RESID 11 (Y): C 176.666 176.666 175.756 0.910 RESID 11 (Y): CA 58.856 58.856 59.207 -0.351 RESID 11 (Y): CB 38.488 38.488 36.218 2.270 RESID 11 (Y): H 7.906 7.906 8.330 -0.424 RESID 12 (G): N 108.226 108.226 102.603 5.623 RESID 12 (G): C 174.314 174.314 172.803 1.511 RESID 12 (G): CA 45.780 45.780 45.984 -0.204 RESID 12 (G): H 7.817 7.817 7.762 0.055 RESID 13 (A): N 122.970 122.970 121.774 1.196 RESID 13 (A): HA 4.470 4.470 4.404 0.066 RESID 13 (A): C 178.137 178.137 176.545 1.592 RESID 13 (A): CA 53.450 53.450 52.741 0.709 RESID 13 (A): CB 18.683 18.683 19.511 -0.827 RESID 13 (A): H 7.913 7.913 7.887 0.026 RESID 14 (D): N 116.374 116.374 119.577 -3.203 RESID 14 (D): HA 4.875 4.875 4.562 0.313 RESID 14 (D): C 175.450 175.450 177.654 -2.204 RESID 14 (D): CA 53.640 53.640 55.721 -2.081 RESID 14 (D): CB 37.862 37.862 40.418 -2.556 RESID 14 (D): H 8.348 8.348 8.162 0.186 RESID 15 (N): N 118.423 118.423 117.692 0.731 RESID 15 (N): HA 4.870 4.870 4.489 0.381 RESID 15 (N): C 176.054 176.054 176.647 -0.593 RESID 15 (N): CA 54.428 54.428 56.029 -1.601 RESID 15 (N): CB 38.682 38.682 38.659 0.023 RESID 15 (N): H 8.272 8.272 8.751 -0.479 RESID 16 (Q): N 120.129 120.129 115.148 4.981 RESID 16 (Q): HA 4.416 4.416 4.291 0.125 RESID 16 (Q): C 177.337 177.337 176.406 0.931 RESID 16 (Q): CA 58.256 58.256 57.469 0.787 RESID 16 (Q): CB 28.784 28.784 28.889 -0.105 RESID 16 (Q): H 8.481 8.481 8.316 0.165 RESID 17 (S): N 115.051 115.051 116.574 -1.523 RESID 17 (S): HA 4.505 4.505 4.454 0.051 RESID 17 (S): C 175.596 175.596 176.863 -1.267 RESID 17 (S): CA 60.767 60.767 60.482 0.285 RESID 17 (S): CB 63.325 63.325 64.294 -0.969 RESID 17 (S): H 8.380 8.380 8.004 0.376 RESID 18 (E): N 120.901 120.901 123.339 -2.438 RESID 18 (E): HA 4.459 4.459 3.991 0.468 RESID 18 (E): C 177.867 177.867 178.420 -0.553 RESID 18 (E): CA 58.223 58.223 59.325 -1.102 RESID 18 (E): CB 28.065 28.065 29.296 -1.231 RESID 18 (E): H 8.233 8.233 8.543 -0.310 RESID 19 (C): N 118.899 118.899 115.835 3.064 RESID 19 (C): HA 4.476 4.476 4.204 0.272 RESID 19 (C): C 175.896 175.896 176.744 -0.848 RESID 19 (C): CA 61.262 61.262 62.365 -1.103 RESID 19 (C): CB 27.059 27.059 27.152 -0.093 RESID 19 (C): H 8.245 8.245 8.493 -0.248 RESID 20 (E): N 120.324 120.324 119.842 0.482 RESID 20 (E): HA 4.327 4.327 4.301 0.026 RESID 20 (E): C 177.163 177.163 178.209 -1.046 RESID 20 (E): CA 58.372 58.372 57.778 0.594 RESID 20 (E): CB 28.044 28.044 29.044 -1.000 RESID 20 (E): H 8.299 8.299 8.591 -0.292 RESID 21 (Y): N 118.601 118.601 122.054 -3.453 RESID 21 (Y): HA 4.605 4.605 4.220 0.385 RESID 21 (Y): C 177.166 177.166 177.315 -0.149 RESID 21 (Y): CA 60.406 60.406 62.406 -2.000 RESID 21 (Y): CB 38.478 38.478 38.585 -0.107 RESID 21 (Y): H 8.165 8.165 8.457 -0.292 RESID 22 (T): N 112.362 112.362 111.023 1.339 RESID 22 (T): HA 4.203 4.203 4.084 0.119 RESID 22 (T): C 176.226 176.226 176.448 -0.222 RESID 22 (T): CA 64.825 64.825 66.015 -1.190 RESID 22 (T): CB 69.471 69.471 68.469 1.002 RESID 22 (T): H 8.063 8.063 8.116 -0.053 RESID 23 (D): N 121.414 121.414 122.965 -1.551 RESID 23 (D): HA 4.743 4.743 4.632 0.111 RESID 23 (D): C 176.664 176.664 177.741 -1.077 RESID 23 (D): CA 55.159 55.159 57.625 -2.466 RESID 23 (D): CB 37.475 37.475 41.339 -3.864 RESID 23 (D): H 8.355 8.355 7.697 0.658 RESID 24 (W): N 121.858 121.858 122.847 -0.989 RESID 24 (W): HA 4.640 4.640 3.976 0.664 RESID 24 (W): C 178.311 178.311 177.664 0.647 RESID 24 (W): CA 59.644 59.644 61.161 -1.517 RESID 24 (W): CB 28.743 28.743 29.266 -0.523 RESID 24 (W): H 8.363 8.363 8.674 -0.311 RESID 25 (K): N 120.099 120.099 117.856 2.243 RESID 25 (K): HA 4.076 4.076 2.262 1.814 RESID 25 (K): C 177.946 177.946 177.727 0.219 RESID 25 (K): CA 58.134 58.134 58.287 -0.153 RESID 25 (K): CB 32.270 32.270 31.866 0.404 RESID 25 (K): H 8.291 8.291 7.512 0.779 RESID 26 (S): N 113.558 113.558 113.831 -0.273 RESID 26 (S): HA 4.541 4.541 4.323 0.218 RESID 26 (S): C 175.212 175.212 176.104 -0.892 RESID 26 (S): CA 59.813 59.813 60.896 -1.083 RESID 26 (S): CB 63.672 63.672 63.890 -0.218 RESID 26 (S): H 8.088 8.088 7.941 0.147 RESID 27 (S): N 116.456 116.456 118.704 -2.248 RESID 27 (S): HA 4.534 4.534 4.367 0.167 RESID 27 (S): C 175.216 175.216 176.148 -0.932 RESID 27 (S): CA 60.042 60.042 60.169 -0.126 RESID 27 (S): CB 63.782 63.782 62.765 1.017 RESID 27 (S): H 8.025 8.025 8.587 -0.562 RESID 28 (G): N 108.769 108.769 108.748 0.021 RESID 28 (G): C 174.198 174.198 174.137 0.061 RESID 28 (G): CA 45.875 45.875 44.763 1.112 RESID 28 (G): H 8.051 8.051 8.014 0.037 RESID 29 (A): N 121.719 121.719 123.683 -1.964 RESID 29 (A): HA 4.411 4.411 4.442 -0.031 RESID 29 (A): C 177.554 177.554 176.462 1.092 RESID 29 (A): CA 53.085 53.085 52.403 0.682 RESID 29 (A): CB 18.774 18.774 17.796 0.978 RESID 29 (A): H 7.749 7.749 7.501 0.248 RESID 30 (L): N 118.220 118.220 112.132 6.088 RESID 30 (L): HA 4.546 4.546 4.491 0.055 RESID 30 (L): C 176.978 176.978 177.040 -0.062 RESID 30 (L): CA 55.667 55.667 55.878 -0.211 RESID 30 (L): CB 42.756 42.756 42.216 0.540 RESID 30 (L): H 7.660 7.660 7.217 0.443 RESID 31 (I): N 118.934 118.934 122.260 -3.326 RESID 31 (I): HA 4.385 4.385 4.123 0.262 RESID 31 (I): C 175.025 175.025 174.751 0.274 RESID 31 (I): CA 62.676 62.676 66.450 -3.774 RESID 31 (I): CB 37.571 37.571 36.043 1.528 RESID 31 (I): H 7.446 7.446 7.533 -0.087 RESID 32 (P): HA 4.479 4.479 4.243 0.236 RESID 32 (P): C 177.601 177.601 178.037 -0.436 RESID 32 (P): CA 65.320 65.320 65.568 -0.248 RESID 32 (P): CB 31.235 31.235 30.858 0.377 RESID 33 (A): N 118.822 118.822 121.858 -3.036 RESID 33 (A): HA 4.367 4.367 4.086 0.281 RESID 33 (A): C 179.269 179.269 179.709 -0.440 RESID 33 (A): CA 54.817 54.817 55.199 -0.382 RESID 33 (A): CB 17.892 17.892 18.213 -0.321 RESID 33 (A): H 7.293 7.293 7.462 -0.169 RESID 34 (I): N 116.953 116.953 118.949 -1.996 RESID 34 (I): HA 4.090 4.090 3.684 0.406 RESID 34 (I): C 177.061 177.061 178.489 -1.428 RESID 34 (I): CA 63.985 63.985 64.950 -0.965 RESID 34 (I): CB 38.119 38.119 37.094 1.025 RESID 34 (I): H 7.766 7.766 7.950 -0.184 RESID 35 (Y): N 118.432 118.432 119.798 -1.366 RESID 35 (Y): HA 4.368 4.368 4.087 0.281 RESID 35 (Y): C 178.052 178.052 178.341 -0.289 RESID 35 (Y): CA 61.122 61.122 62.544 -1.422 RESID 35 (Y): CB 37.936 37.936 38.324 -0.388 RESID 35 (Y): H 7.988 7.988 7.758 0.230 RESID 36 (M): N 117.042 117.042 118.164 -1.122 RESID 36 (M): HA 4.534 4.534 4.196 0.338 RESID 36 (M): C 177.734 177.734 178.510 -0.776 RESID 36 (M): CA 58.272 58.272 57.727 0.545 RESID 36 (M): CB 31.979 31.979 32.060 -0.081 RESID 36 (M): H 7.934 7.934 8.748 -0.814 RESID 37 (L): N 120.539 120.539 120.188 0.351 RESID 37 (L): HA 4.343 4.343 4.047 0.296 RESID 37 (L): C 178.746 178.746 178.409 0.337 RESID 37 (L): CA 58.712 58.712 58.313 0.399 RESID 37 (L): CB 42.038 42.038 42.086 -0.048 RESID 37 (L): H 8.013 8.013 8.659 -0.646 RESID 38 (V): N 117.729 117.729 116.624 1.105 RESID 38 (V): HA 3.777 3.777 3.961 -0.184 RESID 38 (V): C 179.009 179.009 176.232 2.777 RESID 38 (V): CA 67.199 67.199 64.546 2.653 RESID 38 (V): CB 31.665 31.665 32.041 -0.376 RESID 38 (V): H 8.360 8.360 7.702 0.658 RESID 39 (F): N 120.549 120.549 121.878 -1.329 RESID 39 (F): HA 4.425 4.425 4.417 0.008 RESID 39 (F): C 179.129 179.129 176.895 2.234 RESID 39 (F): CA 61.522 61.522 61.222 0.300 RESID 39 (F): CB 39.103 39.103 40.765 -1.662 RESID 39 (F): H 8.225 8.225 8.073 0.152 RESID 40 (L): N 122.778 122.778 113.327 9.451 RESID 40 (L): HA 4.167 4.167 4.439 -0.272 RESID 40 (L): C 180.673 180.673 177.086 3.587 RESID 40 (L): CA 58.638 58.638 56.794 1.844 RESID 40 (L): CB 42.164 42.164 41.591 0.573 RESID 40 (L): H 8.874 8.874 8.257 0.617 RESID 41 (L): N 122.144 122.144 116.762 5.382 RESID 41 (L): HA 4.236 4.236 4.590 -0.354 RESID 41 (L): C 180.709 180.709 177.322 3.387 RESID 41 (L): CA 58.470 58.470 54.788 3.682 RESID 41 (L): CB 41.778 41.778 43.205 -1.427 RESID 41 (L): H 9.193 9.193 7.634 1.559 RESID 42 (G): N 107.124 107.124 106.549 0.575 RESID 42 (G): C 176.537 176.537 174.684 1.853 RESID 42 (G): CA 46.733 46.733 45.558 1.175 RESID 42 (G): H 8.755 8.755 7.445 1.310 RESID 43 (T): N 113.411 113.411 112.535 0.876 RESID 43 (T): HA 4.299 4.299 4.406 -0.107 RESID 43 (T): C 176.797 176.797 174.259 2.538 RESID 43 (T): CA 64.990 64.990 62.513 2.477 RESID 43 (T): CB 69.731 69.731 69.491 0.240 RESID 43 (T): H 8.179 8.179 7.664 0.515 RESID 44 (T): N 114.667 114.667 115.932 -1.265 RESID 44 (T): HA 4.366 4.366 4.468 -0.102 RESID 44 (T): C 176.375 176.375 174.996 1.379 RESID 44 (T): CA 64.833 64.833 63.201 1.632 RESID 44 (T): CB 69.988 69.988 69.978 0.010 RESID 44 (T): H 8.026 8.026 7.819 0.207 RESID 45 (G): N 109.336 109.336 108.619 0.717 RESID 45 (G): C 174.924 174.924 173.686 1.238 RESID 45 (G): CA 46.727 46.727 45.520 1.207 RESID 45 (G): H 8.261 8.261 8.398 -0.137 RESID 46 (N): N 117.547 117.547 117.596 -0.049 RESID 46 (N): HA 4.739 4.739 4.773 -0.034 RESID 46 (N): C 176.815 176.815 176.172 0.643 RESID 46 (N): CA 55.350 55.350 53.820 1.530 RESID 46 (N): CB 38.493 38.493 39.863 -1.370 RESID 46 (N): H 8.083 8.083 7.814 0.269 RESID 47 (G): N 106.960 106.960 110.651 -3.691 RESID 47 (G): C 175.001 175.001 176.233 -1.232 RESID 47 (G): CA 46.987 46.987 46.594 0.393 RESID 47 (G): H 8.318 8.318 8.466 -0.148 RESID 48 (L): N 120.991 120.991 121.717 -0.726 RESID 48 (L): HA 4.489 4.489 4.161 0.328 RESID 48 (L): C 180.375 180.375 178.620 1.755 RESID 48 (L): CA 58.248 58.248 57.906 0.343 RESID 48 (L): CB 42.047 42.047 41.628 0.419 RESID 48 (L): H 7.999 7.999 8.005 -0.006 RESID 49 (V): N 121.040 121.040 117.924 3.116 RESID 49 (V): HA 3.833 3.833 3.718 0.115 RESID 49 (V): C 178.016 178.016 178.554 -0.538 RESID 49 (V): CA 67.217 67.217 66.769 0.449 RESID 49 (V): CB 31.940 31.940 31.219 0.721 RESID 49 (V): H 7.989 7.989 7.984 0.005 RESID 50 (L): N 119.986 119.986 119.229 0.757 RESID 50 (L): HA 4.197 4.197 4.037 0.160 RESID 50 (L): C 178.823 178.823 179.495 -0.672 RESID 50 (L): CA 58.690 58.690 57.995 0.695 RESID 50 (L): CB 41.665 41.665 41.537 0.128 RESID 50 (L): H 7.926 7.926 7.713 0.213 RESID 51 (W): N 117.842 117.842 120.710 -2.868 RESID 51 (W): HA 4.687 4.687 4.427 0.260 RESID 51 (W): C 178.729 178.729 177.797 0.932 RESID 51 (W): CA 60.380 60.380 61.009 -0.629 RESID 51 (W): CB 29.541 29.541 29.811 -0.270 RESID 51 (W): H 8.525 8.525 8.037 0.488 RESID 52 (T): N 114.722 114.722 116.104 -1.382 RESID 52 (T): HA 4.007 4.007 3.745 0.262 RESID 52 (T): C 176.228 176.228 177.199 -0.971 RESID 52 (T): CA 67.517 67.517 66.691 0.826 RESID 52 (T): CB 69.051 69.051 68.722 0.329 RESID 52 (T): H 8.248 8.248 8.613 -0.365 RESID 53 (V): N 123.008 123.008 122.189 0.819 RESID 53 (V): HA 3.748 3.748 3.671 0.077 RESID 53 (V): C 178.474 178.474 177.150 1.324 RESID 53 (V): CA 67.455 67.455 67.121 0.334 RESID 53 (V): CB 31.840 31.840 31.352 0.488 RESID 53 (V): H 8.634 8.634 8.901 -0.267 RESID 54 (F): N 119.554 119.554 118.131 1.423 RESID 54 (F): HA 4.410 4.410 4.107 0.303 RESID 54 (F): C 179.173 179.173 176.970 2.203 RESID 54 (F): CA 61.087 61.087 61.680 -0.593 RESID 54 (F): CB 38.790 38.790 38.526 0.264 RESID 54 (F): H 8.860 8.860 7.806 1.054 RESID 55 (R): N 118.355 118.355 116.806 1.549 RESID 55 (R): HA 4.120 4.120 4.175 -0.055 RESID 55 (R): C 178.719 178.719 176.784 1.935 RESID 55 (R): CA 58.976 58.976 57.349 1.627 RESID 55 (R): CB 30.078 30.078 30.543 -0.465 RESID 55 (R): H 8.296 8.296 7.599 0.697 RESID 56 (K): N 119.698 119.698 119.074 0.624 RESID 56 (K): HA 4.293 4.293 4.485 -0.192 RESID 56 (K): C 178.742 178.742 177.759 0.983 RESID 56 (K): CA 59.051 59.051 57.932 1.119 RESID 56 (K): CB 32.771 32.771 33.810 -1.039 RESID 56 (K): H 8.377 8.377 8.107 0.270 RESID 57 (K): N 119.104 119.104 118.552 0.552 RESID 57 (K): HA 4.345 4.345 4.497 -0.152 RESID 57 (K): C 178.311 178.311 178.122 0.189 RESID 57 (K): CA 58.132 58.132 57.994 0.138 RESID 57 (K): CB 32.690 32.690 32.531 0.159 RESID 57 (K): H 8.610 8.610 8.334 0.276 RESID 58 (G): N 106.684 106.684 107.819 -1.135 RESID 58 (G): C 174.451 174.451 175.485 -1.034 RESID 58 (G): CA 45.913 45.913 46.331 -0.418 RESID 58 (G): H 8.154 8.154 7.500 0.654 RESID 59 (H): N 116.995 116.995 118.850 -1.855 RESID 59 (H): HA 4.775 4.775 4.248 0.527 RESID 59 (H): C 174.529 174.529 175.108 -0.579 RESID 59 (H): CA 56.140 56.140 58.099 -1.960 RESID 59 (H): CB 28.627 28.627 29.715 -1.088 RESID 59 (H): H 8.106 8.106 8.345 -0.239 RESID 60 (H): N 117.887 117.887 115.819 2.068 RESID 60 (H): HA 4.846 4.846 4.644 0.202 RESID 60 (H): C 174.247 174.247 175.341 -1.094 RESID 60 (H): CA 55.907 55.907 57.049 -1.142 RESID 60 (H): CB 29.050 29.050 31.602 -2.551 RESID 60 (H): H 8.425 8.425 7.525 0.900 RESID 61 (H): N 118.329 118.329 115.666 2.663 RESID 61 (H): HA 4.873 4.873 4.198 0.675 RESID 61 (H): C 174.139 174.139 177.159 -3.020 RESID 61 (H): CA 55.794 55.794 57.472 -1.678 RESID 61 (H): CB 29.270 29.270 28.573 0.697 RESID 61 (H): H 8.573 8.573 8.077 0.496 RESID 62 (H): N 118.968 118.968 121.380 -2.412 RESID 62 (H): HA 4.875 4.875 4.516 0.359 RESID 62 (H): C 173.827 173.827 176.867 -3.040 RESID 62 (H): CA 55.768 55.768 57.838 -2.070 RESID 62 (H): CB 29.268 29.268 29.126 0.142 RESID 62 (H): H 8.662 8.662 9.693 -1.031 RESID 63 (H): N 118.949 118.949 122.318 -3.369 RESID 63 (H): HA 4.850 4.850 4.437 0.413 RESID 63 (H): C 173.433 173.433 174.334 -0.901 RESID 63 (H): CA 55.789 55.789 55.287 0.502 RESID 63 (H): CB 29.462 29.462 27.744 1.718 RESID 63 (H): H 8.518 8.518 8.362 0.156 N HA C CA CB H RESID 3 (E): 2.723 0.442 0.893 -0.705 -0.755 0.220 RESID 4 (G): 3.222 ----- -0.156 -0.512 ----- -0.875 RESID 5 (G): -0.324 ----- 0.257 -0.431 ----- -1.032 RESID 6 (D): -2.176 0.296 -0.706 -0.182 -2.479 0.183 RESID 7 (F): -1.158 0.292 -0.807 -0.054 -0.500 0.097 RESID 8 (D): -3.229 0.086 -1.618 -1.113 -3.283 -0.733 RESID 9 (N): 1.368 0.700 0.271 -1.345 1.257 -0.256 RESID 10 (Y): 0.822 0.578 -0.215 -0.955 0.078 0.674 RESID 11 (Y): 3.774 0.452 0.910 -0.351 2.270 -0.424 RESID 12 (G): 5.623 ----- 1.511 -0.204 ----- 0.055 RESID 13 (A): 1.196 0.066 1.592 0.709 -0.827 0.026 RESID 14 (D): -3.203 0.313 -2.204 -2.081 -2.556 0.186 RESID 15 (N): 0.731 0.381 -0.593 -1.601 0.023 -0.479 RESID 16 (Q): 4.981 0.125 0.931 0.787 -0.105 0.165 RESID 17 (S): -1.523 0.051 -1.267 0.285 -0.969 0.376 RESID 18 (E): -2.438 0.468 -0.553 -1.102 -1.231 -0.310 RESID 19 (C): 3.064 0.272 -0.848 -1.103 -0.093 -0.248 RESID 20 (E): 0.482 0.026 -1.046 0.594 -1.000 -0.292 RESID 21 (Y): -3.453 0.385 -0.149 -2.000 -0.107 -0.292 RESID 22 (T): 1.339 0.119 -0.222 -1.190 1.002 -0.053 RESID 23 (D): -1.551 0.111 -1.077 -2.466 -3.864 0.658 RESID 24 (W): -0.989 0.664 0.647 -1.517 -0.523 -0.311 RESID 25 (K): 2.243 1.814 0.219 -0.153 0.404 0.779 RESID 26 (S): -0.273 0.218 -0.892 -1.083 -0.218 0.147 RESID 27 (S): -2.248 0.167 -0.932 -0.126 1.017 -0.562 RESID 28 (G): 0.021 ----- 0.061 1.112 ----- 0.037 RESID 29 (A): -1.964 -0.031 1.092 0.682 0.978 0.248 RESID 30 (L): 6.088 0.055 -0.062 -0.211 0.540 0.443 RESID 31 (I): -3.326 0.262 0.274 -3.774 1.528 -0.087 RESID 32 (P): ----- 0.236 -0.436 -0.248 0.377 ----- RESID 33 (A): -3.036 0.281 -0.440 -0.382 -0.321 -0.169 RESID 34 (I): -1.996 0.406 -1.428 -0.965 1.025 -0.184 RESID 35 (Y): -1.366 0.281 -0.289 -1.422 -0.388 0.230 RESID 36 (M): -1.122 0.338 -0.776 0.545 -0.081 -0.814 RESID 37 (L): 0.351 0.296 0.337 0.399 -0.048 -0.646 RESID 38 (V): 1.105 -0.184 2.777 2.653 -0.376 0.658 RESID 39 (F): -1.329 0.008 2.234 0.300 -1.662 0.152 RESID 40 (L): 9.451 -0.272 3.587 1.844 0.573 0.617 RESID 41 (L): 5.382 -0.354 3.387 3.682 -1.427 1.559 RESID 42 (G): 0.575 ----- 1.853 1.175 ----- 1.310 RESID 43 (T): 0.876 -0.107 2.538 2.477 0.240 0.515 RESID 44 (T): -1.265 -0.102 1.379 1.632 0.010 0.207 RESID 45 (G): 0.717 ----- 1.238 1.207 ----- -0.137 RESID 46 (N): -0.049 -0.034 0.643 1.530 -1.370 0.269 RESID 47 (G): -3.691 ----- -1.232 0.393 ----- -0.148 RESID 48 (L): -0.726 0.328 1.755 0.343 0.419 -0.006 RESID 49 (V): 3.116 0.115 -0.538 0.449 0.721 0.005 RESID 50 (L): 0.757 0.160 -0.672 0.695 0.128 0.213 RESID 51 (W): -2.868 0.260 0.932 -0.629 -0.270 0.488 RESID 52 (T): -1.382 0.262 -0.971 0.826 0.329 -0.365 RESID 53 (V): 0.819 0.077 1.324 0.334 0.488 -0.267 RESID 54 (F): 1.423 0.303 2.203 -0.593 0.264 1.054 RESID 55 (R): 1.549 -0.055 1.935 1.627 -0.465 0.697 RESID 56 (K): 0.624 -0.192 0.983 1.119 -1.039 0.270 RESID 57 (K): 0.552 -0.152 0.189 0.138 0.159 0.276 RESID 58 (G): -1.135 ----- -1.034 -0.418 ----- 0.654 RESID 59 (H): -1.855 0.527 -0.579 -1.960 -1.088 -0.239 RESID 60 (H): 2.068 0.202 -1.094 -1.142 -2.551 0.900 RESID 61 (H): 2.663 0.675 -3.020 -1.678 0.697 0.496 RESID 62 (H): -2.412 0.359 -3.040 -2.070 0.142 -1.031 RESID 63 (H): -3.369 0.413 -0.901 0.502 1.718 0.156 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 61 Average Difference: -0.242 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 66 Average Difference: -0.203 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.386 ppm Count: 62 Average Difference: -0.132 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 62 Average Difference: 0.129 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 54 Average Difference: 0.269 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 61 Average Difference: -0.089 +/- 0.529 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.258 1.064 RESID 2 (E): HA 4.678 4.678 4.031 0.647 RESID 2 (E): C 175.160 175.160 175.101 0.059 RESID 2 (E): CA 56.093 56.093 57.404 -1.311 RESID 2 (E): CB 29.175 29.175 29.778 -0.603 RESID 2 (E): H 8.641 8.641 8.616 0.025 RESID 3 (E): N 121.391 121.391 119.459 1.932 RESID 3 (E): HA 4.630 4.630 4.054 0.576 RESID 3 (E): C 176.097 176.097 175.930 0.167 RESID 3 (E): CA 56.087 56.087 56.542 -0.455 RESID 3 (E): CB 29.184 29.184 30.047 -0.863 RESID 3 (E): H 8.448 8.448 8.485 -0.037 RESID 4 (G): N 109.002 109.002 110.914 -1.912 RESID 4 (G): C 174.407 174.407 173.028 1.379 RESID 4 (G): CA 45.445 45.445 45.051 0.394 RESID 4 (G): H 8.333 8.333 8.556 -0.223 RESID 5 (G): N 107.419 107.419 108.153 -0.734 RESID 5 (G): C 173.914 173.914 172.251 1.663 RESID 5 (G): CA 45.490 45.490 45.430 0.060 RESID 5 (G): H 8.120 8.120 8.044 0.076 RESID 6 (D): N 117.918 117.918 119.457 -1.539 RESID 6 (D): HA 4.906 4.906 4.503 0.403 RESID 6 (D): C 175.114 175.114 174.463 0.651 RESID 6 (D): CA 53.119 53.119 53.431 -0.312 RESID 6 (D): CB 37.959 37.959 41.016 -3.057 RESID 6 (D): H 8.204 8.204 6.480 1.724 RESID 7 (F): N 119.801 119.801 119.271 0.530 RESID 7 (F): HA 4.710 4.710 4.684 0.026 RESID 7 (F): C 175.789 175.789 176.165 -0.376 RESID 7 (F): CA 58.676 58.676 56.610 2.066 RESID 7 (F): CB 39.169 39.169 39.494 -0.325 RESID 7 (F): H 8.072 8.072 7.029 1.043 RESID 8 (D): N 117.963 117.963 120.111 -2.148 RESID 8 (D): HA 4.777 4.777 4.213 0.564 RESID 8 (D): C 174.919 174.919 176.362 -1.443 RESID 8 (D): CA 53.580 53.580 54.822 -1.242 RESID 8 (D): CB 37.723 37.723 40.123 -2.401 RESID 8 (D): H 8.184 8.184 8.716 -0.532 RESID 9 (N): N 117.736 117.736 116.428 1.308 RESID 9 (N): HA 4.790 4.790 4.145 0.645 RESID 9 (N): C 174.974 174.974 175.227 -0.253 RESID 9 (N): CA 53.736 53.736 56.087 -2.351 RESID 9 (N): CB 38.570 38.570 38.483 0.087 RESID 9 (N): H 8.080 8.080 8.230 -0.150 RESID 10 (Y): N 119.580 119.580 116.775 2.805 RESID 10 (Y): HA 4.626 4.626 4.273 0.353 RESID 10 (Y): C 175.935 175.935 176.699 -0.764 RESID 10 (Y): CA 58.779 58.779 58.178 0.601 RESID 10 (Y): CB 38.514 38.514 38.175 0.339 RESID 10 (Y): H 7.869 7.869 6.937 0.932 RESID 11 (Y): N 120.254 120.254 118.776 1.478 RESID 11 (Y): HA 4.619 4.619 4.202 0.417 RESID 11 (Y): C 176.666 176.666 175.795 0.871 RESID 11 (Y): CA 58.856 58.856 59.013 -0.157 RESID 11 (Y): CB 38.488 38.488 37.642 0.846 RESID 11 (Y): H 7.906 7.906 9.054 -1.148 RESID 12 (G): N 108.226 108.226 104.118 4.108 RESID 12 (G): C 174.314 174.314 172.845 1.469 RESID 12 (G): CA 45.780 45.780 45.487 0.293 RESID 12 (G): H 7.817 7.817 7.844 -0.027 RESID 13 (A): N 122.970 122.970 121.889 1.081 RESID 13 (A): HA 4.470 4.470 4.814 -0.344 RESID 13 (A): C 178.137 178.137 177.509 0.628 RESID 13 (A): CA 53.450 53.450 52.442 1.008 RESID 13 (A): CB 18.683 18.683 20.427 -1.744 RESID 13 (A): H 7.913 7.913 7.732 0.181 RESID 14 (D): N 116.374 116.374 118.648 -2.274 RESID 14 (D): HA 4.875 4.875 4.511 0.364 RESID 14 (D): C 175.450 175.450 177.526 -2.076 RESID 14 (D): CA 53.640 53.640 55.448 -1.808 RESID 14 (D): CB 37.862 37.862 39.865 -2.003 RESID 14 (D): H 8.348 8.348 8.501 -0.153 RESID 15 (N): N 118.423 118.423 118.060 0.363 RESID 15 (N): HA 4.870 4.870 4.195 0.675 RESID 15 (N): C 176.054 176.054 176.841 -0.787 RESID 15 (N): CA 54.428 54.428 56.740 -2.312 RESID 15 (N): CB 38.682 38.682 38.514 0.168 RESID 15 (N): H 8.272 8.272 8.730 -0.458 RESID 16 (Q): N 120.129 120.129 115.762 4.367 RESID 16 (Q): HA 4.416 4.416 4.298 0.118 RESID 16 (Q): C 177.337 177.337 177.312 0.025 RESID 16 (Q): CA 58.256 58.256 57.926 0.330 RESID 16 (Q): CB 28.784 28.784 28.953 -0.169 RESID 16 (Q): H 8.481 8.481 8.279 0.202 RESID 17 (S): N 115.051 115.051 117.164 -2.113 RESID 17 (S): HA 4.505 4.505 4.110 0.395 RESID 17 (S): C 175.596 175.596 176.567 -0.971 RESID 17 (S): CA 60.767 60.767 61.520 -0.753 RESID 17 (S): CB 63.325 63.325 62.986 0.339 RESID 17 (S): H 8.380 8.380 7.647 0.733 RESID 18 (E): N 120.901 120.901 122.838 -1.937 RESID 18 (E): HA 4.459 4.459 4.009 0.450 RESID 18 (E): C 177.867 177.867 178.674 -0.807 RESID 18 (E): CA 58.223 58.223 59.322 -1.099 RESID 18 (E): CB 28.065 28.065 29.538 -1.473 RESID 18 (E): H 8.233 8.233 8.622 -0.389 RESID 19 (C): N 118.899 118.899 114.223 4.676 RESID 19 (C): HA 4.476 4.476 4.265 0.211 RESID 19 (C): C 175.896 175.896 176.659 -0.763 RESID 19 (C): CA 61.262 61.262 61.659 -0.397 RESID 19 (C): CB 27.059 27.059 26.492 0.567 RESID 19 (C): H 8.245 8.245 8.544 -0.299 RESID 20 (E): N 120.324 120.324 118.883 1.441 RESID 20 (E): HA 4.327 4.327 4.323 0.004 RESID 20 (E): C 177.163 177.163 178.168 -1.005 RESID 20 (E): CA 58.372 58.372 57.928 0.444 RESID 20 (E): CB 28.044 28.044 29.826 -1.782 RESID 20 (E): H 8.299 8.299 7.964 0.335 RESID 21 (Y): N 118.601 118.601 121.342 -2.741 RESID 21 (Y): HA 4.605 4.605 4.330 0.275 RESID 21 (Y): C 177.166 177.166 177.623 -0.457 RESID 21 (Y): CA 60.406 60.406 61.877 -1.471 RESID 21 (Y): CB 38.478 38.478 38.543 -0.065 RESID 21 (Y): H 8.165 8.165 8.790 -0.625 RESID 22 (T): N 112.362 112.362 110.674 1.688 RESID 22 (T): HA 4.203 4.203 4.299 -0.096 RESID 22 (T): C 176.226 176.226 175.333 0.893 RESID 22 (T): CA 64.825 64.825 64.840 -0.015 RESID 22 (T): CB 69.471 69.471 68.615 0.856 RESID 22 (T): H 8.063 8.063 8.006 0.057 RESID 23 (D): N 121.414 121.414 122.316 -0.902 RESID 23 (D): HA 4.743 4.743 4.711 0.032 RESID 23 (D): C 176.664 176.664 177.116 -0.452 RESID 23 (D): CA 55.159 55.159 56.527 -1.368 RESID 23 (D): CB 37.475 37.475 41.403 -3.928 RESID 23 (D): H 8.355 8.355 8.290 0.065 RESID 24 (W): N 121.858 121.858 122.668 -0.810 RESID 24 (W): HA 4.640 4.640 4.059 0.581 RESID 24 (W): C 178.311 178.311 177.525 0.786 RESID 24 (W): CA 59.644 59.644 61.129 -1.485 RESID 24 (W): CB 28.743 28.743 29.384 -0.640 RESID 24 (W): H 8.363 8.363 8.718 -0.355 RESID 25 (K): N 120.099 120.099 116.807 3.292 RESID 25 (K): HA 4.076 4.076 2.330 1.746 RESID 25 (K): C 177.946 177.946 177.936 0.010 RESID 25 (K): CA 58.134 58.134 58.135 -0.001 RESID 25 (K): CB 32.270 32.270 31.518 0.752 RESID 25 (K): H 8.291 8.291 7.302 0.989 RESID 26 (S): N 113.558 113.558 112.147 1.411 RESID 26 (S): HA 4.541 4.541 4.378 0.163 RESID 26 (S): C 175.212 175.212 176.264 -1.052 RESID 26 (S): CA 59.813 59.813 60.125 -0.312 RESID 26 (S): CB 63.672 63.672 64.223 -0.551 RESID 26 (S): H 8.088 8.088 7.950 0.138 RESID 27 (S): N 116.456 116.456 118.041 -1.585 RESID 27 (S): HA 4.534 4.534 4.403 0.131 RESID 27 (S): C 175.216 175.216 176.262 -1.046 RESID 27 (S): CA 60.042 60.042 59.852 0.190 RESID 27 (S): CB 63.782 63.782 62.735 1.047 RESID 27 (S): H 8.025 8.025 8.501 -0.476 RESID 28 (G): N 108.769 108.769 108.090 0.679 RESID 28 (G): C 174.198 174.198 174.004 0.194 RESID 28 (G): CA 45.875 45.875 44.896 0.979 RESID 28 (G): H 8.051 8.051 7.648 0.403 RESID 29 (A): N 121.719 121.719 123.878 -2.159 RESID 29 (A): HA 4.411 4.411 4.455 -0.044 RESID 29 (A): C 177.554 177.554 176.371 1.183 RESID 29 (A): CA 53.085 53.085 52.323 0.762 RESID 29 (A): CB 18.774 18.774 17.617 1.157 RESID 29 (A): H 7.749 7.749 7.553 0.196 RESID 30 (L): N 118.220 118.220 112.176 6.044 RESID 30 (L): HA 4.546 4.546 4.489 0.057 RESID 30 (L): C 176.978 176.978 177.131 -0.153 RESID 30 (L): CA 55.667 55.667 55.965 -0.298 RESID 30 (L): CB 42.756 42.756 42.213 0.543 RESID 30 (L): H 7.660 7.660 7.269 0.391 RESID 31 (I): N 118.934 118.934 122.320 -3.386 RESID 31 (I): HA 4.385 4.385 4.139 0.246 RESID 31 (I): C 175.025 175.025 174.793 0.232 RESID 31 (I): CA 62.676 62.676 66.592 -3.916 RESID 31 (I): CB 37.571 37.571 35.938 1.633 RESID 31 (I): H 7.446 7.446 7.597 -0.151 RESID 32 (P): HA 4.479 4.479 4.138 0.341 RESID 32 (P): C 177.601 177.601 178.145 -0.544 RESID 32 (P): CA 65.320 65.320 65.950 -0.630 RESID 32 (P): CB 31.235 31.235 30.935 0.300 RESID 33 (A): N 118.822 118.822 121.277 -2.455 RESID 33 (A): HA 4.367 4.367 4.017 0.350 RESID 33 (A): C 179.269 179.269 179.840 -0.571 RESID 33 (A): CA 54.817 54.817 55.220 -0.403 RESID 33 (A): CB 17.892 17.892 18.198 -0.306 RESID 33 (A): H 7.293 7.293 8.091 -0.798 RESID 34 (I): N 116.953 116.953 118.956 -2.003 RESID 34 (I): HA 4.090 4.090 3.628 0.462 RESID 34 (I): C 177.061 177.061 178.182 -1.121 RESID 34 (I): CA 63.985 63.985 65.081 -1.096 RESID 34 (I): CB 38.119 38.119 37.091 1.028 RESID 34 (I): H 7.766 7.766 7.590 0.176 RESID 35 (Y): N 118.432 118.432 118.924 -0.492 RESID 35 (Y): HA 4.368 4.368 4.003 0.365 RESID 35 (Y): C 178.052 178.052 178.884 -0.832 RESID 35 (Y): CA 61.122 61.122 62.251 -1.129 RESID 35 (Y): CB 37.936 37.936 38.112 -0.176 RESID 35 (Y): H 7.988 7.988 7.917 0.071 RESID 36 (M): N 117.042 117.042 118.527 -1.485 RESID 36 (M): HA 4.534 4.534 4.195 0.339 RESID 36 (M): C 177.734 177.734 178.780 -1.046 RESID 36 (M): CA 58.272 58.272 58.401 -0.129 RESID 36 (M): CB 31.979 31.979 32.089 -0.110 RESID 36 (M): H 7.934 7.934 8.582 -0.648 RESID 37 (L): N 120.539 120.539 119.333 1.206 RESID 37 (L): HA 4.343 4.343 4.113 0.230 RESID 37 (L): C 178.746 178.746 177.662 1.084 RESID 37 (L): CA 58.712 58.712 57.686 1.026 RESID 37 (L): CB 42.038 42.038 42.182 -0.144 RESID 37 (L): H 8.013 8.013 7.938 0.075 RESID 38 (V): N 117.729 117.729 115.101 2.628 RESID 38 (V): HA 3.777 3.777 4.071 -0.294 RESID 38 (V): C 179.009 179.009 175.776 3.233 RESID 38 (V): CA 67.199 67.199 63.047 4.152 RESID 38 (V): CB 31.665 31.665 31.953 -0.288 RESID 38 (V): H 8.360 8.360 8.096 0.264 RESID 39 (F): N 120.549 120.549 119.638 0.911 RESID 39 (F): HA 4.425 4.425 4.656 -0.231 RESID 39 (F): C 179.129 179.129 176.172 2.957 RESID 39 (F): CA 61.522 61.522 58.414 3.107 RESID 39 (F): CB 39.103 39.103 42.752 -3.649 RESID 39 (F): H 8.225 8.225 7.996 0.229 RESID 40 (L): N 122.778 122.778 114.802 7.976 RESID 40 (L): HA 4.167 4.167 4.634 -0.467 RESID 40 (L): C 180.673 180.673 176.250 4.423 RESID 40 (L): CA 58.638 58.638 55.622 3.016 RESID 40 (L): CB 42.164 42.164 42.199 -0.035 RESID 40 (L): H 8.874 8.874 8.223 0.651 RESID 41 (L): N 122.144 122.144 120.638 1.506 RESID 41 (L): HA 4.236 4.236 4.355 -0.119 RESID 41 (L): C 180.709 180.709 178.386 2.323 RESID 41 (L): CA 58.470 58.470 56.543 1.927 RESID 41 (L): CB 41.778 41.778 42.562 -0.784 RESID 41 (L): H 9.193 9.193 7.670 1.523 RESID 42 (G): N 107.124 107.124 104.804 2.320 RESID 42 (G): C 176.537 176.537 174.572 1.965 RESID 42 (G): CA 46.733 46.733 45.249 1.484 RESID 42 (G): H 8.755 8.755 8.430 0.325 RESID 43 (T): N 113.411 113.411 111.592 1.819 RESID 43 (T): HA 4.299 4.299 4.441 -0.142 RESID 43 (T): C 176.797 176.797 173.990 2.807 RESID 43 (T): CA 64.990 64.990 61.172 3.818 RESID 43 (T): CB 69.731 69.731 69.001 0.730 RESID 43 (T): H 8.179 8.179 7.620 0.559 RESID 44 (T): N 114.667 114.667 116.057 -1.390 RESID 44 (T): HA 4.366 4.366 4.378 -0.012 RESID 44 (T): C 176.375 176.375 175.150 1.225 RESID 44 (T): CA 64.833 64.833 63.564 1.269 RESID 44 (T): CB 69.988 69.988 70.624 -0.636 RESID 44 (T): H 8.026 8.026 7.786 0.240 RESID 45 (G): N 109.336 109.336 109.424 -0.088 RESID 45 (G): C 174.924 174.924 174.875 0.049 RESID 45 (G): CA 46.727 46.727 45.427 1.300 RESID 45 (G): H 8.261 8.261 8.267 -0.006 RESID 46 (N): N 117.547 117.547 119.086 -1.539 RESID 46 (N): HA 4.739 4.739 4.652 0.087 RESID 46 (N): C 176.815 176.815 177.246 -0.431 RESID 46 (N): CA 55.350 55.350 54.559 0.790 RESID 46 (N): CB 38.493 38.493 38.189 0.304 RESID 46 (N): H 8.083 8.083 8.024 0.059 RESID 47 (G): N 106.960 106.960 107.556 -0.596 RESID 47 (G): C 175.001 175.001 176.271 -1.270 RESID 47 (G): CA 46.987 46.987 46.888 0.099 RESID 47 (G): H 8.318 8.318 8.443 -0.125 RESID 48 (L): N 120.991 120.991 122.163 -1.172 RESID 48 (L): HA 4.489 4.489 4.085 0.404 RESID 48 (L): C 180.375 180.375 178.655 1.720 RESID 48 (L): CA 58.248 58.248 57.453 0.795 RESID 48 (L): CB 42.047 42.047 41.769 0.279 RESID 48 (L): H 7.999 7.999 7.546 0.453 RESID 49 (V): N 121.040 121.040 118.642 2.398 RESID 49 (V): HA 3.833 3.833 3.592 0.241 RESID 49 (V): C 178.016 178.016 177.854 0.162 RESID 49 (V): CA 67.217 67.217 66.876 0.341 RESID 49 (V): CB 31.940 31.940 31.821 0.119 RESID 49 (V): H 7.989 7.989 7.337 0.652 RESID 50 (L): N 119.986 119.986 118.980 1.006 RESID 50 (L): HA 4.197 4.197 3.998 0.199 RESID 50 (L): C 178.823 178.823 179.393 -0.570 RESID 50 (L): CA 58.690 58.690 57.762 0.928 RESID 50 (L): CB 41.665 41.665 41.396 0.269 RESID 50 (L): H 7.926 7.926 7.885 0.041 RESID 51 (W): N 117.842 117.842 120.773 -2.931 RESID 51 (W): HA 4.687 4.687 4.390 0.297 RESID 51 (W): C 178.729 178.729 178.310 0.419 RESID 51 (W): CA 60.380 60.380 61.002 -0.622 RESID 51 (W): CB 29.541 29.541 29.905 -0.364 RESID 51 (W): H 8.525 8.525 8.524 0.001 RESID 52 (T): N 114.722 114.722 117.163 -2.441 RESID 52 (T): HA 4.007 4.007 3.698 0.309 RESID 52 (T): C 176.228 176.228 176.710 -0.482 RESID 52 (T): CA 67.517 67.517 67.393 0.124 RESID 52 (T): CB 69.051 69.051 68.818 0.233 RESID 52 (T): H 8.248 8.248 8.644 -0.396 RESID 53 (V): N 123.008 123.008 121.183 1.825 RESID 53 (V): HA 3.748 3.748 3.646 0.102 RESID 53 (V): C 178.474 178.474 177.603 0.871 RESID 53 (V): CA 67.455 67.455 66.726 0.729 RESID 53 (V): CB 31.840 31.840 31.368 0.472 RESID 53 (V): H 8.634 8.634 8.572 0.062 RESID 54 (F): N 119.554 119.554 118.063 1.491 RESID 54 (F): HA 4.410 4.410 4.038 0.372 RESID 54 (F): C 179.173 179.173 177.182 1.991 RESID 54 (F): CA 61.087 61.087 61.938 -0.851 RESID 54 (F): CB 38.790 38.790 38.629 0.161 RESID 54 (F): H 8.860 8.860 7.776 1.084 RESID 55 (R): N 118.355 118.355 116.662 1.693 RESID 55 (R): HA 4.120 4.120 3.895 0.225 RESID 55 (R): C 178.719 178.719 177.188 1.531 RESID 55 (R): CA 58.976 58.976 57.029 1.947 RESID 55 (R): CB 30.078 30.078 29.621 0.457 RESID 55 (R): H 8.296 8.296 7.642 0.654 RESID 56 (K): N 119.698 119.698 116.652 3.046 RESID 56 (K): HA 4.293 4.293 4.461 -0.168 RESID 56 (K): C 178.742 178.742 177.530 1.212 RESID 56 (K): CA 59.051 59.051 57.828 1.223 RESID 56 (K): CB 32.771 32.771 33.364 -0.593 RESID 56 (K): H 8.377 8.377 7.930 0.447 RESID 57 (K): N 119.104 119.104 119.315 -0.211 RESID 57 (K): HA 4.345 4.345 4.490 -0.145 RESID 57 (K): C 178.311 178.311 176.866 1.445 RESID 57 (K): CA 58.132 58.132 56.206 1.927 RESID 57 (K): CB 32.690 32.690 33.822 -1.132 RESID 57 (K): H 8.610 8.610 8.344 0.266 RESID 58 (G): N 106.684 106.684 106.560 0.124 RESID 58 (G): C 174.451 174.451 175.335 -0.884 RESID 58 (G): CA 45.913 45.913 46.021 -0.108 RESID 58 (G): H 8.154 8.154 7.703 0.451 RESID 59 (H): N 116.995 116.995 116.854 0.141 RESID 59 (H): HA 4.775 4.775 4.244 0.531 RESID 59 (H): C 174.529 174.529 174.715 -0.186 RESID 59 (H): CA 56.140 56.140 57.405 -1.265 RESID 59 (H): CB 28.627 28.627 29.817 -1.190 RESID 59 (H): H 8.106 8.106 8.001 0.105 RESID 60 (H): N 117.887 117.887 117.055 0.832 RESID 60 (H): HA 4.846 4.846 4.890 -0.044 RESID 60 (H): C 174.247 174.247 174.006 0.241 RESID 60 (H): CA 55.907 55.907 55.610 0.297 RESID 60 (H): CB 29.050 29.050 29.784 -0.734 RESID 60 (H): H 8.425 8.425 7.612 0.813 RESID 61 (H): N 118.329 118.329 123.548 -5.219 RESID 61 (H): HA 4.873 4.873 4.692 0.181 RESID 61 (H): C 174.139 174.139 174.275 -0.136 RESID 61 (H): CA 55.794 55.794 56.547 -0.753 RESID 61 (H): CB 29.270 29.270 31.004 -1.734 RESID 61 (H): H 8.573 8.573 8.362 0.211 RESID 62 (H): N 118.968 118.968 118.435 0.533 RESID 62 (H): HA 4.875 4.875 4.533 0.342 RESID 62 (H): C 173.827 173.827 174.369 -0.542 RESID 62 (H): CA 55.768 55.768 55.622 0.146 RESID 62 (H): CB 29.268 29.268 29.133 0.135 RESID 62 (H): H 8.662 8.662 8.163 0.499 RESID 63 (H): N 118.949 118.949 122.587 -3.638 RESID 63 (H): HA 4.850 4.850 4.023 0.827 RESID 63 (H): C 173.433 173.433 174.690 -1.257 RESID 63 (H): CA 55.789 55.789 56.389 -0.600 RESID 63 (H): CB 29.462 29.462 28.558 0.904 RESID 63 (H): H 8.518 8.518 8.733 -0.215 N HA C CA CB H RESID 3 (E): 1.932 0.576 0.167 -0.455 -0.863 -0.037 RESID 4 (G): -1.912 ----- 1.379 0.394 ----- -0.223 RESID 5 (G): -0.734 ----- 1.663 0.060 ----- 0.076 RESID 6 (D): -1.539 0.403 0.651 -0.312 -3.057 1.724 RESID 7 (F): 0.530 0.026 -0.376 2.066 -0.325 1.043 RESID 8 (D): -2.148 0.564 -1.443 -1.242 -2.401 -0.532 RESID 9 (N): 1.308 0.645 -0.253 -2.351 0.087 -0.150 RESID 10 (Y): 2.805 0.353 -0.764 0.601 0.339 0.932 RESID 11 (Y): 1.478 0.417 0.871 -0.157 0.846 -1.148 RESID 12 (G): 4.108 ----- 1.469 0.293 ----- -0.027 RESID 13 (A): 1.081 -0.344 0.628 1.008 -1.744 0.181 RESID 14 (D): -2.274 0.364 -2.076 -1.808 -2.003 -0.153 RESID 15 (N): 0.363 0.675 -0.787 -2.312 0.168 -0.458 RESID 16 (Q): 4.367 0.118 0.025 0.330 -0.169 0.202 RESID 17 (S): -2.113 0.395 -0.971 -0.753 0.339 0.733 RESID 18 (E): -1.937 0.450 -0.807 -1.099 -1.473 -0.389 RESID 19 (C): 4.676 0.211 -0.763 -0.397 0.567 -0.299 RESID 20 (E): 1.441 0.004 -1.005 0.444 -1.782 0.335 RESID 21 (Y): -2.741 0.275 -0.457 -1.471 -0.065 -0.625 RESID 22 (T): 1.688 -0.096 0.893 -0.015 0.856 0.057 RESID 23 (D): -0.902 0.032 -0.452 -1.368 -3.928 0.065 RESID 24 (W): -0.810 0.581 0.786 -1.485 -0.640 -0.355 RESID 25 (K): 3.292 1.746 0.010 -0.001 0.752 0.989 RESID 26 (S): 1.411 0.163 -1.052 -0.312 -0.551 0.138 RESID 27 (S): -1.585 0.131 -1.046 0.190 1.047 -0.476 RESID 28 (G): 0.679 ----- 0.194 0.979 ----- 0.403 RESID 29 (A): -2.159 -0.044 1.183 0.762 1.157 0.196 RESID 30 (L): 6.044 0.057 -0.153 -0.298 0.543 0.391 RESID 31 (I): -3.386 0.246 0.232 -3.916 1.633 -0.151 RESID 32 (P): ----- 0.341 -0.544 -0.630 0.300 ----- RESID 33 (A): -2.455 0.350 -0.571 -0.403 -0.306 -0.798 RESID 34 (I): -2.003 0.462 -1.121 -1.096 1.028 0.176 RESID 35 (Y): -0.492 0.365 -0.832 -1.129 -0.176 0.071 RESID 36 (M): -1.485 0.339 -1.046 -0.129 -0.110 -0.648 RESID 37 (L): 1.206 0.230 1.084 1.026 -0.144 0.075 RESID 38 (V): 2.628 -0.294 3.233 4.152 -0.288 0.264 RESID 39 (F): 0.911 -0.231 2.957 3.107 -3.649 0.229 RESID 40 (L): 7.976 -0.467 4.423 3.016 -0.035 0.651 RESID 41 (L): 1.506 -0.119 2.323 1.927 -0.784 1.523 RESID 42 (G): 2.320 ----- 1.965 1.484 ----- 0.325 RESID 43 (T): 1.819 -0.142 2.807 3.818 0.730 0.559 RESID 44 (T): -1.390 -0.012 1.225 1.269 -0.636 0.240 RESID 45 (G): -0.088 ----- 0.049 1.300 ----- -0.006 RESID 46 (N): -1.539 0.087 -0.431 0.790 0.304 0.059 RESID 47 (G): -0.596 ----- -1.270 0.099 ----- -0.125 RESID 48 (L): -1.172 0.404 1.720 0.795 0.279 0.453 RESID 49 (V): 2.398 0.241 0.162 0.341 0.119 0.652 RESID 50 (L): 1.006 0.199 -0.570 0.928 0.269 0.041 RESID 51 (W): -2.931 0.297 0.419 -0.622 -0.364 0.001 RESID 52 (T): -2.441 0.309 -0.482 0.124 0.233 -0.396 RESID 53 (V): 1.825 0.102 0.871 0.729 0.472 0.062 RESID 54 (F): 1.491 0.372 1.991 -0.851 0.161 1.084 RESID 55 (R): 1.693 0.225 1.531 1.947 0.457 0.654 RESID 56 (K): 3.046 -0.168 1.212 1.223 -0.593 0.447 RESID 57 (K): -0.211 -0.145 1.445 1.927 -1.132 0.266 RESID 58 (G): 0.124 ----- -0.884 -0.108 ----- 0.451 RESID 59 (H): 0.141 0.531 -0.186 -1.265 -1.190 0.105 RESID 60 (H): 0.832 -0.044 0.241 0.297 -0.734 0.813 RESID 61 (H): -5.219 0.181 -0.136 -0.753 -1.734 0.211 RESID 62 (H): 0.533 0.342 -0.542 0.146 0.135 0.499 RESID 63 (H): -3.638 0.827 -1.257 -0.600 0.904 -0.215 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 61 Average Difference: -0.325 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 66 Average Difference: -0.231 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 62 Average Difference: -0.284 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.440 ppm Count: 62 Average Difference: -0.144 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 54 Average Difference: 0.329 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 61 Average Difference: -0.167 +/- 0.525 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.708 0.614 RESID 2 (E): HA 4.678 4.678 4.725 -0.047 RESID 2 (E): C 175.160 175.160 175.078 0.082 RESID 2 (E): CA 56.093 56.093 56.157 -0.064 RESID 2 (E): CB 29.175 29.175 30.846 -1.671 RESID 2 (E): H 8.641 8.641 8.459 0.182 RESID 3 (E): N 121.391 121.391 120.722 0.669 RESID 3 (E): HA 4.630 4.630 4.364 0.266 RESID 3 (E): C 176.097 176.097 176.233 -0.136 RESID 3 (E): CA 56.087 56.087 56.285 -0.198 RESID 3 (E): CB 29.184 29.184 30.282 -1.098 RESID 3 (E): H 8.448 8.448 8.385 0.063 RESID 4 (G): N 109.002 109.002 110.983 -1.981 RESID 4 (G): C 174.407 174.407 174.264 0.143 RESID 4 (G): CA 45.445 45.445 44.971 0.474 RESID 4 (G): H 8.333 8.333 8.438 -0.105 RESID 5 (G): N 107.419 107.419 107.633 -0.214 RESID 5 (G): C 173.914 173.914 173.513 0.401 RESID 5 (G): CA 45.490 45.490 44.906 0.584 RESID 5 (G): H 8.120 8.120 8.009 0.111 RESID 6 (D): N 117.918 117.918 120.644 -2.726 RESID 6 (D): HA 4.906 4.906 4.669 0.237 RESID 6 (D): C 175.114 175.114 174.235 0.879 RESID 6 (D): CA 53.119 53.119 53.940 -0.821 RESID 6 (D): CB 37.959 37.959 41.414 -3.455 RESID 6 (D): H 8.204 8.204 8.560 -0.356 RESID 7 (F): N 119.801 119.801 119.553 0.248 RESID 7 (F): HA 4.710 4.710 4.703 0.007 RESID 7 (F): C 175.789 175.789 174.396 1.393 RESID 7 (F): CA 58.676 58.676 57.972 0.704 RESID 7 (F): CB 39.169 39.169 39.958 -0.789 RESID 7 (F): H 8.072 8.072 7.803 0.269 RESID 8 (D): N 117.963 117.963 117.341 0.622 RESID 8 (D): HA 4.777 4.777 4.182 0.595 RESID 8 (D): C 174.919 174.919 175.386 -0.467 RESID 8 (D): CA 53.580 53.580 54.857 -1.277 RESID 8 (D): CB 37.723 37.723 39.842 -2.119 RESID 8 (D): H 8.184 8.184 8.554 -0.370 RESID 9 (N): N 117.736 117.736 116.175 1.561 RESID 9 (N): HA 4.790 4.790 4.535 0.255 RESID 9 (N): C 174.974 174.974 176.099 -1.125 RESID 9 (N): CA 53.736 53.736 54.910 -1.174 RESID 9 (N): CB 38.570 38.570 38.762 -0.192 RESID 9 (N): H 8.080 8.080 7.829 0.251 RESID 10 (Y): N 119.580 119.580 117.552 2.028 RESID 10 (Y): HA 4.626 4.626 4.156 0.470 RESID 10 (Y): C 175.935 175.935 174.644 1.291 RESID 10 (Y): CA 58.779 58.779 59.941 -1.162 RESID 10 (Y): CB 38.514 38.514 36.747 1.767 RESID 10 (Y): H 7.869 7.869 9.024 -1.155 RESID 11 (Y): N 120.254 120.254 118.721 1.533 RESID 11 (Y): HA 4.619 4.619 4.385 0.234 RESID 11 (Y): C 176.666 176.666 174.306 2.360 RESID 11 (Y): CA 58.856 58.856 58.697 0.159 RESID 11 (Y): CB 38.488 38.488 39.077 -0.589 RESID 11 (Y): H 7.906 7.906 7.788 0.118 RESID 12 (G): N 108.226 108.226 107.239 0.987 RESID 12 (G): C 174.314 174.314 173.240 1.074 RESID 12 (G): CA 45.780 45.780 45.334 0.446 RESID 12 (G): H 7.817 7.817 7.723 0.094 RESID 13 (A): N 122.970 122.970 121.728 1.242 RESID 13 (A): HA 4.470 4.470 4.524 -0.054 RESID 13 (A): C 178.137 178.137 177.331 0.806 RESID 13 (A): CA 53.450 53.450 52.941 0.509 RESID 13 (A): CB 18.683 18.683 19.966 -1.283 RESID 13 (A): H 7.913 7.913 7.697 0.216 RESID 14 (D): N 116.374 116.374 119.202 -2.828 RESID 14 (D): HA 4.875 4.875 4.593 0.282 RESID 14 (D): C 175.450 175.450 176.626 -1.176 RESID 14 (D): CA 53.640 53.640 55.260 -1.620 RESID 14 (D): CB 37.862 37.862 41.014 -3.152 RESID 14 (D): H 8.348 8.348 8.370 -0.022 RESID 15 (N): N 118.423 118.423 117.696 0.727 RESID 15 (N): HA 4.870 4.870 4.684 0.186 RESID 15 (N): C 176.054 176.054 176.518 -0.464 RESID 15 (N): CA 54.428 54.428 55.706 -1.278 RESID 15 (N): CB 38.682 38.682 38.592 0.090 RESID 15 (N): H 8.272 8.272 8.529 -0.257 RESID 16 (Q): N 120.129 120.129 115.616 4.513 RESID 16 (Q): HA 4.416 4.416 4.462 -0.046 RESID 16 (Q): C 177.337 177.337 175.373 1.964 RESID 16 (Q): CA 58.256 58.256 56.255 2.001 RESID 16 (Q): CB 28.784 28.784 28.614 0.170 RESID 16 (Q): H 8.481 8.481 8.129 0.352 RESID 17 (S): N 115.051 115.051 116.374 -1.323 RESID 17 (S): HA 4.505 4.505 4.673 -0.168 RESID 17 (S): C 175.596 175.596 175.822 -0.226 RESID 17 (S): CA 60.767 60.767 59.477 1.290 RESID 17 (S): CB 63.325 63.325 65.228 -1.903 RESID 17 (S): H 8.380 8.380 8.171 0.209 RESID 18 (E): N 120.901 120.901 122.615 -1.714 RESID 18 (E): HA 4.459 4.459 4.015 0.444 RESID 18 (E): C 177.867 177.867 177.534 0.333 RESID 18 (E): CA 58.223 58.223 59.559 -1.336 RESID 18 (E): CB 28.065 28.065 29.088 -1.023 RESID 18 (E): H 8.233 8.233 8.550 -0.317 RESID 19 (C): N 118.899 118.899 115.931 2.968 RESID 19 (C): HA 4.476 4.476 4.509 -0.033 RESID 19 (C): C 175.896 175.896 176.219 -0.323 RESID 19 (C): CA 61.262 61.262 61.064 0.198 RESID 19 (C): CB 27.059 27.059 28.046 -0.987 RESID 19 (C): H 8.245 8.245 8.245 -0.000 RESID 20 (E): N 120.324 120.324 120.870 -0.546 RESID 20 (E): HA 4.327 4.327 4.319 0.008 RESID 20 (E): C 177.163 177.163 177.606 -0.443 RESID 20 (E): CA 58.372 58.372 57.576 0.796 RESID 20 (E): CB 28.044 28.044 29.796 -1.752 RESID 20 (E): H 8.299 8.299 7.990 0.309 RESID 21 (Y): N 118.601 118.601 121.552 -2.951 RESID 21 (Y): HA 4.605 4.605 4.345 0.260 RESID 21 (Y): C 177.166 177.166 176.953 0.213 RESID 21 (Y): CA 60.406 60.406 62.193 -1.787 RESID 21 (Y): CB 38.478 38.478 38.628 -0.150 RESID 21 (Y): H 8.165 8.165 8.961 -0.796 RESID 22 (T): N 112.362 112.362 108.769 3.593 RESID 22 (T): HA 4.203 4.203 4.110 0.093 RESID 22 (T): C 176.226 176.226 174.778 1.448 RESID 22 (T): CA 64.825 64.825 64.607 0.218 RESID 22 (T): CB 69.471 69.471 68.236 1.235 RESID 22 (T): H 8.063 8.063 8.171 -0.108 RESID 23 (D): N 121.414 121.414 122.652 -1.238 RESID 23 (D): HA 4.743 4.743 4.744 -0.001 RESID 23 (D): C 176.664 176.664 177.201 -0.537 RESID 23 (D): CA 55.159 55.159 56.521 -1.362 RESID 23 (D): CB 37.475 37.475 41.626 -4.151 RESID 23 (D): H 8.355 8.355 8.261 0.094 RESID 24 (W): N 121.858 121.858 122.919 -1.061 RESID 24 (W): HA 4.640 4.640 4.125 0.515 RESID 24 (W): C 178.311 178.311 177.720 0.591 RESID 24 (W): CA 59.644 59.644 61.147 -1.503 RESID 24 (W): CB 28.743 28.743 29.341 -0.598 RESID 24 (W): H 8.363 8.363 8.871 -0.508 RESID 25 (K): N 120.099 120.099 117.410 2.689 RESID 25 (K): HA 4.076 4.076 2.397 1.679 RESID 25 (K): C 177.946 177.946 177.801 0.145 RESID 25 (K): CA 58.134 58.134 58.077 0.057 RESID 25 (K): CB 32.270 32.270 31.601 0.669 RESID 25 (K): H 8.291 8.291 7.371 0.920 RESID 26 (S): N 113.558 113.558 112.386 1.172 RESID 26 (S): HA 4.541 4.541 4.344 0.197 RESID 26 (S): C 175.212 175.212 175.451 -0.239 RESID 26 (S): CA 59.813 59.813 60.511 -0.698 RESID 26 (S): CB 63.672 63.672 64.749 -1.077 RESID 26 (S): H 8.088 8.088 8.029 0.059 RESID 27 (S): N 116.456 116.456 115.983 0.473 RESID 27 (S): HA 4.534 4.534 4.511 0.023 RESID 27 (S): C 175.216 175.216 174.723 0.493 RESID 27 (S): CA 60.042 60.042 59.047 0.995 RESID 27 (S): CB 63.782 63.782 62.612 1.170 RESID 27 (S): H 8.025 8.025 8.452 -0.427 RESID 28 (G): N 108.769 108.769 108.395 0.374 RESID 28 (G): C 174.198 174.198 172.827 1.371 RESID 28 (G): CA 45.875 45.875 44.796 1.079 RESID 28 (G): H 8.051 8.051 7.810 0.241 RESID 29 (A): N 121.719 121.719 121.560 0.159 RESID 29 (A): HA 4.411 4.411 4.509 -0.098 RESID 29 (A): C 177.554 177.554 176.515 1.039 RESID 29 (A): CA 53.085 53.085 53.414 -0.329 RESID 29 (A): CB 18.774 18.774 18.814 -0.041 RESID 29 (A): H 7.749 7.749 7.660 0.089 RESID 30 (L): N 118.220 118.220 113.390 4.830 RESID 30 (L): HA 4.546 4.546 4.421 0.125 RESID 30 (L): C 176.978 176.978 177.555 -0.577 RESID 30 (L): CA 55.667 55.667 56.102 -0.435 RESID 30 (L): CB 42.756 42.756 41.741 1.015 RESID 30 (L): H 7.660 7.660 7.703 -0.043 RESID 31 (I): N 118.934 118.934 120.087 -1.153 RESID 31 (I): HA 4.385 4.385 4.215 0.170 RESID 31 (I): C 175.025 175.025 175.054 -0.029 RESID 31 (I): CA 62.676 62.676 65.634 -2.958 RESID 31 (I): CB 37.571 37.571 36.056 1.515 RESID 31 (I): H 7.446 7.446 8.187 -0.741 RESID 32 (P): HA 4.479 4.479 4.612 -0.133 RESID 32 (P): C 177.601 177.601 178.084 -0.483 RESID 32 (P): CA 65.320 65.320 65.077 0.243 RESID 32 (P): CB 31.235 31.235 31.025 0.210 RESID 33 (A): N 118.822 118.822 122.528 -3.706 RESID 33 (A): HA 4.367 4.367 4.187 0.180 RESID 33 (A): C 179.269 179.269 179.810 -0.541 RESID 33 (A): CA 54.817 54.817 54.980 -0.163 RESID 33 (A): CB 17.892 17.892 18.441 -0.549 RESID 33 (A): H 7.293 7.293 8.174 -0.881 RESID 34 (I): N 116.953 116.953 119.317 -2.364 RESID 34 (I): HA 4.090 4.090 3.612 0.478 RESID 34 (I): C 177.061 177.061 177.721 -0.660 RESID 34 (I): CA 63.985 63.985 65.362 -1.377 RESID 34 (I): CB 38.119 38.119 37.951 0.168 RESID 34 (I): H 7.766 7.766 7.492 0.274 RESID 35 (Y): N 118.432 118.432 119.247 -0.815 RESID 35 (Y): HA 4.368 4.368 4.039 0.329 RESID 35 (Y): C 178.052 178.052 178.105 -0.053 RESID 35 (Y): CA 61.122 61.122 62.349 -1.226 RESID 35 (Y): CB 37.936 37.936 37.994 -0.058 RESID 35 (Y): H 7.988 7.988 7.597 0.391 RESID 36 (M): N 117.042 117.042 118.089 -1.047 RESID 36 (M): HA 4.534 4.534 4.270 0.264 RESID 36 (M): C 177.734 177.734 178.313 -0.579 RESID 36 (M): CA 58.272 58.272 57.252 1.020 RESID 36 (M): CB 31.979 31.979 31.999 -0.020 RESID 36 (M): H 7.934 7.934 7.878 0.056 RESID 37 (L): N 120.539 120.539 119.887 0.652 RESID 37 (L): HA 4.343 4.343 4.046 0.297 RESID 37 (L): C 178.746 178.746 178.560 0.186 RESID 37 (L): CA 58.712 58.712 58.054 0.658 RESID 37 (L): CB 42.038 42.038 41.945 0.093 RESID 37 (L): H 8.013 8.013 8.161 -0.148 RESID 38 (V): N 117.729 117.729 116.172 1.557 RESID 38 (V): HA 3.777 3.777 3.930 -0.153 RESID 38 (V): C 179.009 179.009 177.217 1.792 RESID 38 (V): CA 67.199 67.199 65.108 2.091 RESID 38 (V): CB 31.665 31.665 32.140 -0.475 RESID 38 (V): H 8.360 8.360 8.488 -0.128 RESID 39 (F): N 120.549 120.549 122.793 -2.244 RESID 39 (F): HA 4.425 4.425 4.442 -0.017 RESID 39 (F): C 179.129 179.129 176.956 2.173 RESID 39 (F): CA 61.522 61.522 61.483 0.039 RESID 39 (F): CB 39.103 39.103 39.770 -0.667 RESID 39 (F): H 8.225 8.225 7.947 0.278 RESID 40 (L): N 122.778 122.778 115.788 6.990 RESID 40 (L): HA 4.167 4.167 4.413 -0.246 RESID 40 (L): C 180.673 180.673 176.884 3.789 RESID 40 (L): CA 58.638 58.638 57.189 1.449 RESID 40 (L): CB 42.164 42.164 41.050 1.114 RESID 40 (L): H 8.874 8.874 8.425 0.449 RESID 41 (L): N 122.144 122.144 119.547 2.597 RESID 41 (L): HA 4.236 4.236 4.421 -0.185 RESID 41 (L): C 180.709 180.709 178.507 2.202 RESID 41 (L): CA 58.470 58.470 56.708 1.762 RESID 41 (L): CB 41.778 41.778 42.783 -1.005 RESID 41 (L): H 9.193 9.193 7.497 1.696 RESID 42 (G): N 107.124 107.124 103.597 3.527 RESID 42 (G): C 176.537 176.537 174.739 1.798 RESID 42 (G): CA 46.733 46.733 45.624 1.109 RESID 42 (G): H 8.755 8.755 7.909 0.846 RESID 43 (T): N 113.411 113.411 114.088 -0.677 RESID 43 (T): HA 4.299 4.299 4.449 -0.150 RESID 43 (T): C 176.797 176.797 173.853 2.944 RESID 43 (T): CA 64.990 64.990 61.006 3.984 RESID 43 (T): CB 69.731 69.731 68.593 1.138 RESID 43 (T): H 8.179 8.179 7.676 0.503 RESID 44 (T): N 114.667 114.667 116.895 -2.228 RESID 44 (T): HA 4.366 4.366 4.466 -0.100 RESID 44 (T): C 176.375 176.375 175.292 1.083 RESID 44 (T): CA 64.833 64.833 64.489 0.344 RESID 44 (T): CB 69.988 69.988 70.642 -0.654 RESID 44 (T): H 8.026 8.026 7.615 0.411 RESID 45 (G): N 109.336 109.336 109.672 -0.336 RESID 45 (G): C 174.924 174.924 174.894 0.030 RESID 45 (G): CA 46.727 46.727 45.325 1.402 RESID 45 (G): H 8.261 8.261 8.036 0.225 RESID 46 (N): N 117.547 117.547 119.660 -2.113 RESID 46 (N): HA 4.739 4.739 4.548 0.191 RESID 46 (N): C 176.815 176.815 177.386 -0.571 RESID 46 (N): CA 55.350 55.350 55.397 -0.047 RESID 46 (N): CB 38.493 38.493 37.993 0.500 RESID 46 (N): H 8.083 8.083 8.039 0.044 RESID 47 (G): N 106.960 106.960 108.206 -1.246 RESID 47 (G): C 175.001 175.001 176.278 -1.277 RESID 47 (G): CA 46.987 46.987 46.878 0.109 RESID 47 (G): H 8.318 8.318 8.383 -0.065 RESID 48 (L): N 120.991 120.991 122.160 -1.169 RESID 48 (L): HA 4.489 4.489 4.079 0.410 RESID 48 (L): C 180.375 180.375 178.721 1.654 RESID 48 (L): CA 58.248 58.248 57.487 0.761 RESID 48 (L): CB 42.047 42.047 41.948 0.099 RESID 48 (L): H 7.999 7.999 7.592 0.407 RESID 49 (V): N 121.040 121.040 118.957 2.083 RESID 49 (V): HA 3.833 3.833 3.551 0.282 RESID 49 (V): C 178.016 178.016 177.863 0.153 RESID 49 (V): CA 67.217 67.217 67.078 0.139 RESID 49 (V): CB 31.940 31.940 31.809 0.131 RESID 49 (V): H 7.989 7.989 7.388 0.601 RESID 50 (L): N 119.986 119.986 118.746 1.240 RESID 50 (L): HA 4.197 4.197 3.890 0.307 RESID 50 (L): C 178.823 178.823 179.276 -0.453 RESID 50 (L): CA 58.690 58.690 57.609 1.081 RESID 50 (L): CB 41.665 41.665 41.169 0.496 RESID 50 (L): H 7.926 7.926 8.060 -0.134 RESID 51 (W): N 117.842 117.842 120.660 -2.818 RESID 51 (W): HA 4.687 4.687 4.350 0.337 RESID 51 (W): C 178.729 178.729 177.960 0.769 RESID 51 (W): CA 60.380 60.380 61.073 -0.693 RESID 51 (W): CB 29.541 29.541 29.920 -0.379 RESID 51 (W): H 8.525 8.525 8.285 0.240 RESID 52 (T): N 114.722 114.722 117.457 -2.735 RESID 52 (T): HA 4.007 4.007 3.701 0.306 RESID 52 (T): C 176.228 176.228 176.641 -0.413 RESID 52 (T): CA 67.517 67.517 67.438 0.079 RESID 52 (T): CB 69.051 69.051 68.803 0.248 RESID 52 (T): H 8.248 8.248 8.633 -0.385 RESID 53 (V): N 123.008 123.008 121.372 1.636 RESID 53 (V): HA 3.748 3.748 3.650 0.098 RESID 53 (V): C 178.474 178.474 177.787 0.687 RESID 53 (V): CA 67.455 67.455 66.961 0.494 RESID 53 (V): CB 31.840 31.840 31.273 0.567 RESID 53 (V): H 8.634 8.634 8.663 -0.029 RESID 54 (F): N 119.554 119.554 118.546 1.008 RESID 54 (F): HA 4.410 4.410 4.047 0.363 RESID 54 (F): C 179.173 179.173 178.168 1.005 RESID 54 (F): CA 61.087 61.087 61.685 -0.598 RESID 54 (F): CB 38.790 38.790 38.281 0.509 RESID 54 (F): H 8.860 8.860 7.707 1.153 RESID 55 (R): N 118.355 118.355 117.943 0.412 RESID 55 (R): HA 4.120 4.120 3.900 0.220 RESID 55 (R): C 178.719 178.719 178.577 0.142 RESID 55 (R): CA 58.976 58.976 58.855 0.121 RESID 55 (R): CB 30.078 30.078 29.703 0.375 RESID 55 (R): H 8.296 8.296 7.615 0.681 RESID 56 (K): N 119.698 119.698 120.896 -1.198 RESID 56 (K): HA 4.293 4.293 4.034 0.259 RESID 56 (K): C 178.742 178.742 178.483 0.259 RESID 56 (K): CA 59.051 59.051 59.226 -0.175 RESID 56 (K): CB 32.771 32.771 32.422 0.349 RESID 56 (K): H 8.377 8.377 8.172 0.205 RESID 57 (K): N 119.104 119.104 117.070 2.034 RESID 57 (K): HA 4.345 4.345 4.227 0.118 RESID 57 (K): C 178.311 178.311 178.892 -0.581 RESID 57 (K): CA 58.132 58.132 58.920 -0.788 RESID 57 (K): CB 32.690 32.690 32.036 0.654 RESID 57 (K): H 8.610 8.610 8.376 0.234 RESID 58 (G): N 106.684 106.684 107.648 -0.964 RESID 58 (G): C 174.451 174.451 174.992 -0.541 RESID 58 (G): CA 45.913 45.913 46.248 -0.335 RESID 58 (G): H 8.154 8.154 7.970 0.184 RESID 59 (H): N 116.995 116.995 119.116 -2.121 RESID 59 (H): HA 4.775 4.775 4.180 0.595 RESID 59 (H): C 174.529 174.529 175.936 -1.407 RESID 59 (H): CA 56.140 56.140 58.589 -2.449 RESID 59 (H): CB 28.627 28.627 29.659 -1.032 RESID 59 (H): H 8.106 8.106 7.584 0.522 RESID 60 (H): N 117.887 117.887 116.137 1.750 RESID 60 (H): HA 4.846 4.846 4.016 0.830 RESID 60 (H): C 174.247 174.247 175.149 -0.902 RESID 60 (H): CA 55.907 55.907 57.302 -1.395 RESID 60 (H): CB 29.050 29.050 30.390 -1.340 RESID 60 (H): H 8.425 8.425 7.938 0.487 RESID 61 (H): N 118.329 118.329 114.829 3.500 RESID 61 (H): HA 4.873 4.873 4.436 0.437 RESID 61 (H): C 174.139 174.139 173.858 0.281 RESID 61 (H): CA 55.794 55.794 56.025 -0.231 RESID 61 (H): CB 29.270 29.270 32.047 -2.777 RESID 61 (H): H 8.573 8.573 8.391 0.182 RESID 62 (H): N 118.968 118.968 118.760 0.208 RESID 62 (H): HA 4.875 4.875 4.380 0.495 RESID 62 (H): C 173.827 173.827 173.240 0.587 RESID 62 (H): CA 55.768 55.768 56.042 -0.274 RESID 62 (H): CB 29.268 29.268 31.487 -2.219 RESID 62 (H): H 8.662 8.662 8.654 0.008 RESID 63 (H): N 118.949 118.949 120.520 -1.571 RESID 63 (H): HA 4.850 4.850 4.063 0.787 RESID 63 (H): C 173.433 173.433 173.680 -0.247 RESID 63 (H): CA 55.789 55.789 56.364 -0.575 RESID 63 (H): CB 29.462 29.462 27.301 2.161 RESID 63 (H): H 8.518 8.518 8.488 0.030 N HA C CA CB H RESID 3 (E): 0.669 0.266 -0.136 -0.198 -1.098 0.063 RESID 4 (G): -1.981 ----- 0.143 0.474 ----- -0.105 RESID 5 (G): -0.214 ----- 0.401 0.584 ----- 0.111 RESID 6 (D): -2.726 0.237 0.879 -0.821 -3.455 -0.356 RESID 7 (F): 0.248 0.007 1.393 0.704 -0.789 0.269 RESID 8 (D): 0.622 0.595 -0.467 -1.277 -2.119 -0.370 RESID 9 (N): 1.561 0.255 -1.125 -1.174 -0.192 0.251 RESID 10 (Y): 2.028 0.470 1.291 -1.162 1.767 -1.155 RESID 11 (Y): 1.533 0.234 2.360 0.159 -0.589 0.118 RESID 12 (G): 0.987 ----- 1.074 0.446 ----- 0.094 RESID 13 (A): 1.242 -0.054 0.806 0.509 -1.283 0.216 RESID 14 (D): -2.828 0.282 -1.176 -1.620 -3.152 -0.022 RESID 15 (N): 0.727 0.186 -0.464 -1.278 0.090 -0.257 RESID 16 (Q): 4.513 -0.046 1.964 2.001 0.170 0.352 RESID 17 (S): -1.323 -0.168 -0.226 1.290 -1.903 0.209 RESID 18 (E): -1.714 0.444 0.333 -1.336 -1.023 -0.317 RESID 19 (C): 2.968 -0.033 -0.323 0.198 -0.987 -0.000 RESID 20 (E): -0.546 0.008 -0.443 0.796 -1.752 0.309 RESID 21 (Y): -2.951 0.260 0.213 -1.787 -0.150 -0.796 RESID 22 (T): 3.593 0.093 1.448 0.218 1.235 -0.108 RESID 23 (D): -1.238 -0.001 -0.537 -1.362 -4.151 0.094 RESID 24 (W): -1.061 0.515 0.591 -1.503 -0.598 -0.508 RESID 25 (K): 2.689 1.679 0.145 0.057 0.669 0.920 RESID 26 (S): 1.172 0.197 -0.239 -0.698 -1.077 0.059 RESID 27 (S): 0.473 0.023 0.493 0.995 1.170 -0.427 RESID 28 (G): 0.374 ----- 1.371 1.079 ----- 0.241 RESID 29 (A): 0.159 -0.098 1.039 -0.329 -0.041 0.089 RESID 30 (L): 4.830 0.125 -0.577 -0.435 1.015 -0.043 RESID 31 (I): -1.153 0.170 -0.029 -2.958 1.515 -0.741 RESID 32 (P): ----- -0.133 -0.483 0.243 0.210 ----- RESID 33 (A): -3.706 0.180 -0.541 -0.163 -0.549 -0.881 RESID 34 (I): -2.364 0.478 -0.660 -1.377 0.168 0.274 RESID 35 (Y): -0.815 0.329 -0.053 -1.226 -0.058 0.391 RESID 36 (M): -1.047 0.264 -0.579 1.020 -0.020 0.056 RESID 37 (L): 0.652 0.297 0.186 0.658 0.093 -0.148 RESID 38 (V): 1.557 -0.153 1.792 2.091 -0.475 -0.128 RESID 39 (F): -2.244 -0.017 2.173 0.039 -0.667 0.278 RESID 40 (L): 6.990 -0.246 3.789 1.449 1.114 0.449 RESID 41 (L): 2.597 -0.185 2.202 1.762 -1.005 1.696 RESID 42 (G): 3.527 ----- 1.798 1.109 ----- 0.846 RESID 43 (T): -0.677 -0.150 2.944 3.984 1.138 0.503 RESID 44 (T): -2.228 -0.100 1.083 0.344 -0.654 0.411 RESID 45 (G): -0.336 ----- 0.030 1.402 ----- 0.225 RESID 46 (N): -2.113 0.191 -0.571 -0.047 0.500 0.044 RESID 47 (G): -1.246 ----- -1.277 0.109 ----- -0.065 RESID 48 (L): -1.169 0.410 1.654 0.761 0.099 0.407 RESID 49 (V): 2.083 0.282 0.153 0.139 0.131 0.601 RESID 50 (L): 1.240 0.307 -0.453 1.081 0.496 -0.134 RESID 51 (W): -2.818 0.337 0.769 -0.693 -0.379 0.240 RESID 52 (T): -2.735 0.306 -0.413 0.079 0.248 -0.385 RESID 53 (V): 1.636 0.098 0.687 0.494 0.567 -0.029 RESID 54 (F): 1.008 0.363 1.005 -0.598 0.509 1.153 RESID 55 (R): 0.412 0.220 0.142 0.121 0.375 0.681 RESID 56 (K): -1.198 0.259 0.259 -0.175 0.349 0.205 RESID 57 (K): 2.034 0.118 -0.581 -0.788 0.654 0.234 RESID 58 (G): -0.964 ----- -0.541 -0.335 ----- 0.184 RESID 59 (H): -2.121 0.595 -1.407 -2.449 -1.032 0.522 RESID 60 (H): 1.750 0.830 -0.902 -1.395 -1.340 0.487 RESID 61 (H): 3.500 0.437 0.281 -0.231 -2.777 0.182 RESID 62 (H): 0.208 0.495 0.587 -0.274 -2.219 0.008 RESID 63 (H): -1.571 0.787 -0.247 -0.575 2.161 0.030 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 61 Average Difference: -0.215 +/- 2.183 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 66 Average Difference: -0.214 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 62 Average Difference: -0.373 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 62 Average Difference: 0.031 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 54 Average Difference: 0.384 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 61 Average Difference: -0.110 +/- 0.461 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 124.707 -2.385 RESID 2 (E): HA 4.678 4.678 4.573 0.105 RESID 2 (E): C 175.160 175.160 176.348 -1.188 RESID 2 (E): CA 56.093 56.093 55.958 0.135 RESID 2 (E): CB 29.175 29.175 27.805 1.370 RESID 2 (E): H 8.641 8.641 8.664 -0.023 RESID 3 (E): N 121.391 121.391 123.292 -1.901 RESID 3 (E): HA 4.630 4.630 4.132 0.498 RESID 3 (E): C 176.097 176.097 176.283 -0.186 RESID 3 (E): CA 56.087 56.087 57.095 -1.008 RESID 3 (E): CB 29.184 29.184 30.121 -0.937 RESID 3 (E): H 8.448 8.448 8.195 0.253 RESID 4 (G): N 109.002 109.002 109.884 -0.882 RESID 4 (G): C 174.407 174.407 174.158 0.249 RESID 4 (G): CA 45.445 45.445 45.386 0.059 RESID 4 (G): H 8.333 8.333 8.600 -0.267 RESID 5 (G): N 107.419 107.419 113.639 -6.220 RESID 5 (G): C 173.914 173.914 173.995 -0.081 RESID 5 (G): CA 45.490 45.490 44.957 0.533 RESID 5 (G): H 8.120 8.120 8.422 -0.302 RESID 6 (D): N 117.918 117.918 120.339 -2.421 RESID 6 (D): HA 4.906 4.906 4.363 0.543 RESID 6 (D): C 175.114 175.114 175.088 0.026 RESID 6 (D): CA 53.119 53.119 54.517 -1.397 RESID 6 (D): CB 37.959 37.959 40.352 -2.393 RESID 6 (D): H 8.204 8.204 8.507 -0.303 RESID 7 (F): N 119.801 119.801 120.434 -0.633 RESID 7 (F): HA 4.710 4.710 4.744 -0.034 RESID 7 (F): C 175.789 175.789 175.173 0.616 RESID 7 (F): CA 58.676 58.676 57.730 0.946 RESID 7 (F): CB 39.169 39.169 40.357 -1.188 RESID 7 (F): H 8.072 8.072 7.974 0.098 RESID 8 (D): N 117.963 117.963 126.018 -8.055 RESID 8 (D): HA 4.777 4.777 4.564 0.213 RESID 8 (D): C 174.919 174.919 174.112 0.807 RESID 8 (D): CA 53.580 53.580 53.052 0.528 RESID 8 (D): CB 37.723 37.723 41.165 -3.442 RESID 8 (D): H 8.184 8.184 8.183 0.001 RESID 9 (N): N 117.736 117.736 117.296 0.440 RESID 9 (N): HA 4.790 4.790 4.339 0.451 RESID 9 (N): C 174.974 174.974 175.006 -0.032 RESID 9 (N): CA 53.736 53.736 54.136 -0.400 RESID 9 (N): CB 38.570 38.570 38.565 0.005 RESID 9 (N): H 8.080 8.080 7.016 1.064 RESID 10 (Y): N 119.580 119.580 117.965 1.615 RESID 10 (Y): HA 4.626 4.626 4.122 0.504 RESID 10 (Y): C 175.935 175.935 175.361 0.574 RESID 10 (Y): CA 58.779 58.779 59.456 -0.677 RESID 10 (Y): CB 38.514 38.514 37.936 0.578 RESID 10 (Y): H 7.869 7.869 8.294 -0.425 RESID 11 (Y): N 120.254 120.254 120.818 -0.564 RESID 11 (Y): HA 4.619 4.619 3.871 0.748 RESID 11 (Y): C 176.666 176.666 174.747 1.919 RESID 11 (Y): CA 58.856 58.856 59.153 -0.297 RESID 11 (Y): CB 38.488 38.488 37.314 1.174 RESID 11 (Y): H 7.906 7.906 8.162 -0.256 RESID 12 (G): N 108.226 108.226 104.009 4.217 RESID 12 (G): C 174.314 174.314 173.406 0.908 RESID 12 (G): CA 45.780 45.780 46.132 -0.352 RESID 12 (G): H 7.817 7.817 7.705 0.112 RESID 13 (A): N 122.970 122.970 121.992 0.978 RESID 13 (A): HA 4.470 4.470 4.076 0.394 RESID 13 (A): C 178.137 178.137 177.000 1.137 RESID 13 (A): CA 53.450 53.450 53.602 -0.152 RESID 13 (A): CB 18.683 18.683 18.917 -0.234 RESID 13 (A): H 7.913 7.913 7.955 -0.042 RESID 14 (D): N 116.374 116.374 115.934 0.440 RESID 14 (D): HA 4.875 4.875 4.422 0.453 RESID 14 (D): C 175.450 175.450 177.015 -1.565 RESID 14 (D): CA 53.640 53.640 53.777 -0.137 RESID 14 (D): CB 37.862 37.862 40.354 -2.492 RESID 14 (D): H 8.348 8.348 8.012 0.336 RESID 15 (N): N 118.423 118.423 119.810 -1.387 RESID 15 (N): HA 4.870 4.870 4.281 0.589 RESID 15 (N): C 176.054 176.054 176.482 -0.428 RESID 15 (N): CA 54.428 54.428 56.019 -1.591 RESID 15 (N): CB 38.682 38.682 38.043 0.639 RESID 15 (N): H 8.272 8.272 8.544 -0.272 RESID 16 (Q): N 120.129 120.129 116.255 3.874 RESID 16 (Q): HA 4.416 4.416 4.189 0.227 RESID 16 (Q): C 177.337 177.337 177.603 -0.266 RESID 16 (Q): CA 58.256 58.256 58.029 0.227 RESID 16 (Q): CB 28.784 28.784 28.232 0.552 RESID 16 (Q): H 8.481 8.481 8.447 0.034 RESID 17 (S): N 115.051 115.051 116.461 -1.410 RESID 17 (S): HA 4.505 4.505 4.221 0.284 RESID 17 (S): C 175.596 175.596 176.486 -0.890 RESID 17 (S): CA 60.767 60.767 60.485 0.282 RESID 17 (S): CB 63.325 63.325 63.372 -0.047 RESID 17 (S): H 8.380 8.380 7.956 0.424 RESID 18 (E): N 120.901 120.901 121.773 -0.872 RESID 18 (E): HA 4.459 4.459 4.033 0.426 RESID 18 (E): C 177.867 177.867 178.606 -0.739 RESID 18 (E): CA 58.223 58.223 59.172 -0.949 RESID 18 (E): CB 28.065 28.065 28.817 -0.752 RESID 18 (E): H 8.233 8.233 8.216 0.017 RESID 19 (C): N 118.899 118.899 116.833 2.066 RESID 19 (C): HA 4.476 4.476 4.287 0.189 RESID 19 (C): C 175.896 175.896 176.133 -0.237 RESID 19 (C): CA 61.262 61.262 62.083 -0.821 RESID 19 (C): CB 27.059 27.059 28.075 -1.016 RESID 19 (C): H 8.245 8.245 7.777 0.468 RESID 20 (E): N 120.324 120.324 118.493 1.831 RESID 20 (E): HA 4.327 4.327 4.335 -0.008 RESID 20 (E): C 177.163 177.163 177.763 -0.600 RESID 20 (E): CA 58.372 58.372 57.108 1.264 RESID 20 (E): CB 28.044 28.044 29.904 -1.860 RESID 20 (E): H 8.299 8.299 8.355 -0.056 RESID 21 (Y): N 118.601 118.601 122.438 -3.837 RESID 21 (Y): HA 4.605 4.605 4.270 0.335 RESID 21 (Y): C 177.166 177.166 176.853 0.313 RESID 21 (Y): CA 60.406 60.406 62.319 -1.913 RESID 21 (Y): CB 38.478 38.478 38.601 -0.123 RESID 21 (Y): H 8.165 8.165 8.638 -0.473 RESID 22 (T): N 112.362 112.362 110.426 1.936 RESID 22 (T): HA 4.203 4.203 4.227 -0.024 RESID 22 (T): C 176.226 176.226 174.939 1.287 RESID 22 (T): CA 64.825 64.825 64.550 0.275 RESID 22 (T): CB 69.471 69.471 68.315 1.156 RESID 22 (T): H 8.063 8.063 8.245 -0.182 RESID 23 (D): N 121.414 121.414 122.665 -1.251 RESID 23 (D): HA 4.743 4.743 4.620 0.123 RESID 23 (D): C 176.664 176.664 177.084 -0.420 RESID 23 (D): CA 55.159 55.159 55.945 -0.786 RESID 23 (D): CB 37.475 37.475 41.412 -3.937 RESID 23 (D): H 8.355 8.355 8.071 0.284 RESID 24 (W): N 121.858 121.858 122.845 -0.987 RESID 24 (W): HA 4.640 4.640 4.020 0.620 RESID 24 (W): C 178.311 178.311 177.698 0.613 RESID 24 (W): CA 59.644 59.644 61.198 -1.554 RESID 24 (W): CB 28.743 28.743 29.289 -0.546 RESID 24 (W): H 8.363 8.363 8.664 -0.301 RESID 25 (K): N 120.099 120.099 116.996 3.103 RESID 25 (K): HA 4.076 4.076 2.323 1.753 RESID 25 (K): C 177.946 177.946 178.069 -0.123 RESID 25 (K): CA 58.134 58.134 58.085 0.049 RESID 25 (K): CB 32.270 32.270 31.574 0.696 RESID 25 (K): H 8.291 8.291 7.235 1.056 RESID 26 (S): N 113.558 113.558 112.506 1.052 RESID 26 (S): HA 4.541 4.541 4.292 0.249 RESID 26 (S): C 175.212 175.212 175.953 -0.741 RESID 26 (S): CA 59.813 59.813 60.188 -0.374 RESID 26 (S): CB 63.672 63.672 64.038 -0.366 RESID 26 (S): H 8.088 8.088 7.899 0.189 RESID 27 (S): N 116.456 116.456 117.771 -1.315 RESID 27 (S): HA 4.534 4.534 4.375 0.159 RESID 27 (S): C 175.216 175.216 175.901 -0.685 RESID 27 (S): CA 60.042 60.042 60.010 0.032 RESID 27 (S): CB 63.782 63.782 63.053 0.729 RESID 27 (S): H 8.025 8.025 8.485 -0.460 RESID 28 (G): N 108.769 108.769 108.869 -0.100 RESID 28 (G): C 174.198 174.198 173.946 0.252 RESID 28 (G): CA 45.875 45.875 44.855 1.020 RESID 28 (G): H 8.051 8.051 7.840 0.211 RESID 29 (A): N 121.719 121.719 123.662 -1.943 RESID 29 (A): HA 4.411 4.411 4.454 -0.043 RESID 29 (A): C 177.554 177.554 176.507 1.047 RESID 29 (A): CA 53.085 53.085 52.485 0.600 RESID 29 (A): CB 18.774 18.774 17.791 0.984 RESID 29 (A): H 7.749 7.749 7.540 0.209 RESID 30 (L): N 118.220 118.220 111.844 6.376 RESID 30 (L): HA 4.546 4.546 4.492 0.054 RESID 30 (L): C 176.978 176.978 177.108 -0.130 RESID 30 (L): CA 55.667 55.667 55.850 -0.183 RESID 30 (L): CB 42.756 42.756 42.191 0.565 RESID 30 (L): H 7.660 7.660 7.233 0.427 RESID 31 (I): N 118.934 118.934 122.415 -3.481 RESID 31 (I): HA 4.385 4.385 4.099 0.286 RESID 31 (I): C 175.025 175.025 174.769 0.256 RESID 31 (I): CA 62.676 62.676 66.576 -3.900 RESID 31 (I): CB 37.571 37.571 36.157 1.414 RESID 31 (I): H 7.446 7.446 7.528 -0.082 RESID 32 (P): HA 4.479 4.479 4.281 0.198 RESID 32 (P): C 177.601 177.601 177.684 -0.083 RESID 32 (P): CA 65.320 65.320 65.685 -0.365 RESID 32 (P): CB 31.235 31.235 30.687 0.548 RESID 33 (A): N 118.822 118.822 121.780 -2.958 RESID 33 (A): HA 4.367 4.367 4.094 0.273 RESID 33 (A): C 179.269 179.269 179.522 -0.253 RESID 33 (A): CA 54.817 54.817 55.138 -0.321 RESID 33 (A): CB 17.892 17.892 18.244 -0.352 RESID 33 (A): H 7.293 7.293 7.465 -0.172 RESID 34 (I): N 116.953 116.953 118.585 -1.632 RESID 34 (I): HA 4.090 4.090 3.795 0.295 RESID 34 (I): C 177.061 177.061 178.149 -1.088 RESID 34 (I): CA 63.985 63.985 63.595 0.390 RESID 34 (I): CB 38.119 38.119 37.509 0.610 RESID 34 (I): H 7.766 7.766 7.997 -0.231 RESID 35 (Y): N 118.432 118.432 120.460 -2.028 RESID 35 (Y): HA 4.368 4.368 4.093 0.275 RESID 35 (Y): C 178.052 178.052 177.877 0.175 RESID 35 (Y): CA 61.122 61.122 62.353 -1.231 RESID 35 (Y): CB 37.936 37.936 38.722 -0.786 RESID 35 (Y): H 7.988 7.988 7.743 0.245 RESID 36 (M): N 117.042 117.042 118.494 -1.452 RESID 36 (M): HA 4.534 4.534 4.144 0.390 RESID 36 (M): C 177.734 177.734 178.632 -0.898 RESID 36 (M): CA 58.272 58.272 58.339 -0.067 RESID 36 (M): CB 31.979 31.979 31.921 0.058 RESID 36 (M): H 7.934 7.934 8.664 -0.730 RESID 37 (L): N 120.539 120.539 119.658 0.881 RESID 37 (L): HA 4.343 4.343 4.067 0.276 RESID 37 (L): C 178.746 178.746 179.046 -0.300 RESID 37 (L): CA 58.712 58.712 58.487 0.225 RESID 37 (L): CB 42.038 42.038 42.005 0.033 RESID 37 (L): H 8.013 8.013 7.730 0.283 RESID 38 (V): N 117.729 117.729 116.588 1.141 RESID 38 (V): HA 3.777 3.777 3.786 -0.009 RESID 38 (V): C 179.009 179.009 176.869 2.140 RESID 38 (V): CA 67.199 67.199 64.814 2.385 RESID 38 (V): CB 31.665 31.665 31.084 0.581 RESID 38 (V): H 8.360 8.360 7.607 0.753 RESID 39 (F): N 120.549 120.549 120.189 0.360 RESID 39 (F): HA 4.425 4.425 4.638 -0.213 RESID 39 (F): C 179.129 179.129 175.767 3.362 RESID 39 (F): CA 61.522 61.522 59.190 2.332 RESID 39 (F): CB 39.103 39.103 41.439 -2.336 RESID 39 (F): H 8.225 8.225 7.927 0.298 RESID 40 (L): N 122.778 122.778 114.776 8.002 RESID 40 (L): HA 4.167 4.167 4.468 -0.301 RESID 40 (L): C 180.673 180.673 177.213 3.460 RESID 40 (L): CA 58.638 58.638 55.764 2.874 RESID 40 (L): CB 42.164 42.164 42.560 -0.396 RESID 40 (L): H 8.874 8.874 8.220 0.654 RESID 41 (L): N 122.144 122.144 116.055 6.089 RESID 41 (L): HA 4.236 4.236 4.680 -0.444 RESID 41 (L): C 180.709 180.709 178.349 2.360 RESID 41 (L): CA 58.470 58.470 56.174 2.296 RESID 41 (L): CB 41.778 41.778 43.075 -1.297 RESID 41 (L): H 9.193 9.193 7.612 1.581 RESID 42 (G): N 107.124 107.124 107.284 -0.160 RESID 42 (G): C 176.537 176.537 174.596 1.941 RESID 42 (G): CA 46.733 46.733 45.988 0.745 RESID 42 (G): H 8.755 8.755 8.171 0.584 RESID 43 (T): N 113.411 113.411 113.261 0.150 RESID 43 (T): HA 4.299 4.299 4.538 -0.239 RESID 43 (T): C 176.797 176.797 173.877 2.920 RESID 43 (T): CA 64.990 64.990 61.502 3.487 RESID 43 (T): CB 69.731 69.731 69.260 0.471 RESID 43 (T): H 8.179 8.179 7.762 0.417 RESID 44 (T): N 114.667 114.667 116.376 -1.709 RESID 44 (T): HA 4.366 4.366 4.434 -0.068 RESID 44 (T): C 176.375 176.375 175.283 1.092 RESID 44 (T): CA 64.833 64.833 63.836 0.997 RESID 44 (T): CB 69.988 69.988 70.756 -0.768 RESID 44 (T): H 8.026 8.026 7.585 0.441 RESID 45 (G): N 109.336 109.336 109.352 -0.016 RESID 45 (G): C 174.924 174.924 174.809 0.115 RESID 45 (G): CA 46.727 46.727 45.087 1.639 RESID 45 (G): H 8.261 8.261 7.896 0.365 RESID 46 (N): N 117.547 117.547 119.862 -2.315 RESID 46 (N): HA 4.739 4.739 4.721 0.018 RESID 46 (N): C 176.815 176.815 177.175 -0.360 RESID 46 (N): CA 55.350 55.350 55.391 -0.041 RESID 46 (N): CB 38.493 38.493 39.116 -0.623 RESID 46 (N): H 8.083 8.083 8.227 -0.144 RESID 47 (G): N 106.960 106.960 108.912 -1.952 RESID 47 (G): C 175.001 175.001 176.581 -1.580 RESID 47 (G): CA 46.987 46.987 47.166 -0.179 RESID 47 (G): H 8.318 8.318 8.561 -0.243 RESID 48 (L): N 120.991 120.991 121.994 -1.003 RESID 48 (L): HA 4.489 4.489 4.126 0.363 RESID 48 (L): C 180.375 180.375 178.645 1.730 RESID 48 (L): CA 58.248 58.248 57.456 0.792 RESID 48 (L): CB 42.047 42.047 41.936 0.111 RESID 48 (L): H 7.999 7.999 7.774 0.225 RESID 49 (V): N 121.040 121.040 118.737 2.303 RESID 49 (V): HA 3.833 3.833 3.608 0.225 RESID 49 (V): C 178.016 178.016 177.869 0.147 RESID 49 (V): CA 67.217 67.217 66.938 0.279 RESID 49 (V): CB 31.940 31.940 31.840 0.100 RESID 49 (V): H 7.989 7.989 7.372 0.617 RESID 50 (L): N 119.986 119.986 119.312 0.674 RESID 50 (L): HA 4.197 4.197 3.931 0.266 RESID 50 (L): C 178.823 178.823 179.345 -0.522 RESID 50 (L): CA 58.690 58.690 58.070 0.620 RESID 50 (L): CB 41.665 41.665 41.630 0.035 RESID 50 (L): H 7.926 7.926 7.940 -0.014 RESID 51 (W): N 117.842 117.842 120.834 -2.992 RESID 51 (W): HA 4.687 4.687 4.485 0.202 RESID 51 (W): C 178.729 178.729 178.607 0.122 RESID 51 (W): CA 60.380 60.380 61.162 -0.782 RESID 51 (W): CB 29.541 29.541 29.792 -0.251 RESID 51 (W): H 8.525 8.525 8.161 0.364 RESID 52 (T): N 114.722 114.722 117.651 -2.929 RESID 52 (T): HA 4.007 4.007 3.659 0.348 RESID 52 (T): C 176.228 176.228 176.898 -0.670 RESID 52 (T): CA 67.517 67.517 67.200 0.317 RESID 52 (T): CB 69.051 69.051 69.002 0.049 RESID 52 (T): H 8.248 8.248 8.586 -0.338 RESID 53 (V): N 123.008 123.008 122.358 0.650 RESID 53 (V): HA 3.748 3.748 3.658 0.090 RESID 53 (V): C 178.474 178.474 176.854 1.620 RESID 53 (V): CA 67.455 67.455 66.362 1.093 RESID 53 (V): CB 31.840 31.840 31.288 0.552 RESID 53 (V): H 8.634 8.634 8.794 -0.160 RESID 54 (F): N 119.554 119.554 117.735 1.819 RESID 54 (F): HA 4.410 4.410 4.179 0.231 RESID 54 (F): C 179.173 179.173 176.791 2.382 RESID 54 (F): CA 61.087 61.087 61.306 -0.219 RESID 54 (F): CB 38.790 38.790 38.672 0.118 RESID 54 (F): H 8.860 8.860 7.709 1.151 RESID 55 (R): N 118.355 118.355 116.100 2.255 RESID 55 (R): HA 4.120 4.120 4.413 -0.293 RESID 55 (R): C 178.719 178.719 176.064 2.655 RESID 55 (R): CA 58.976 58.976 56.647 2.329 RESID 55 (R): CB 30.078 30.078 30.673 -0.595 RESID 55 (R): H 8.296 8.296 7.490 0.806 RESID 56 (K): N 119.698 119.698 117.579 2.119 RESID 56 (K): HA 4.293 4.293 4.376 -0.083 RESID 56 (K): C 178.742 178.742 177.074 1.668 RESID 56 (K): CA 59.051 59.051 57.824 1.227 RESID 56 (K): CB 32.771 32.771 34.091 -1.320 RESID 56 (K): H 8.377 8.377 8.264 0.113 RESID 57 (K): N 119.104 119.104 120.064 -0.960 RESID 57 (K): HA 4.345 4.345 4.433 -0.088 RESID 57 (K): C 178.311 178.311 177.487 0.824 RESID 57 (K): CA 58.132 58.132 57.940 0.192 RESID 57 (K): CB 32.690 32.690 34.050 -1.360 RESID 57 (K): H 8.610 8.610 8.349 0.261 RESID 58 (G): N 106.684 106.684 106.563 0.121 RESID 58 (G): C 174.451 174.451 175.251 -0.800 RESID 58 (G): CA 45.913 45.913 46.202 -0.289 RESID 58 (G): H 8.154 8.154 7.580 0.574 RESID 59 (H): N 116.995 116.995 117.840 -0.845 RESID 59 (H): HA 4.775 4.775 4.146 0.629 RESID 59 (H): C 174.529 174.529 174.650 -0.121 RESID 59 (H): CA 56.140 56.140 57.953 -1.813 RESID 59 (H): CB 28.627 28.627 29.700 -1.073 RESID 59 (H): H 8.106 8.106 8.290 -0.184 RESID 60 (H): N 117.887 117.887 116.961 0.926 RESID 60 (H): HA 4.846 4.846 4.683 0.163 RESID 60 (H): C 174.247 174.247 174.018 0.229 RESID 60 (H): CA 55.907 55.907 55.088 0.819 RESID 60 (H): CB 29.050 29.050 29.488 -0.439 RESID 60 (H): H 8.425 8.425 7.309 1.116 RESID 61 (H): N 118.329 118.329 122.302 -3.973 RESID 61 (H): HA 4.873 4.873 4.525 0.348 RESID 61 (H): C 174.139 174.139 175.567 -1.428 RESID 61 (H): CA 55.794 55.794 56.098 -0.304 RESID 61 (H): CB 29.270 29.270 30.077 -0.807 RESID 61 (H): H 8.573 8.573 8.526 0.047 RESID 62 (H): N 118.968 118.968 117.867 1.101 RESID 62 (H): HA 4.875 4.875 4.079 0.796 RESID 62 (H): C 173.827 173.827 176.982 -3.155 RESID 62 (H): CA 55.768 55.768 59.027 -3.259 RESID 62 (H): CB 29.268 29.268 28.401 0.867 RESID 62 (H): H 8.662 8.662 8.362 0.300 RESID 63 (H): N 118.949 118.949 120.756 -1.807 RESID 63 (H): HA 4.850 4.850 4.890 -0.040 RESID 63 (H): C 173.433 173.433 174.931 -1.498 RESID 63 (H): CA 55.789 55.789 54.873 0.916 RESID 63 (H): CB 29.462 29.462 27.922 1.540 RESID 63 (H): H 8.518 8.518 8.235 0.283 N HA C CA CB H RESID 3 (E): -1.901 0.498 -0.186 -1.008 -0.937 0.253 RESID 4 (G): -0.882 ----- 0.249 0.059 ----- -0.267 RESID 5 (G): -6.220 ----- -0.081 0.533 ----- -0.302 RESID 6 (D): -2.421 0.543 0.026 -1.397 -2.393 -0.303 RESID 7 (F): -0.633 -0.034 0.616 0.946 -1.188 0.098 RESID 8 (D): -8.055 0.213 0.807 0.528 -3.442 0.001 RESID 9 (N): 0.440 0.451 -0.032 -0.400 0.005 1.064 RESID 10 (Y): 1.615 0.504 0.574 -0.677 0.578 -0.425 RESID 11 (Y): -0.564 0.748 1.919 -0.297 1.174 -0.256 RESID 12 (G): 4.217 ----- 0.908 -0.352 ----- 0.112 RESID 13 (A): 0.978 0.394 1.137 -0.152 -0.234 -0.042 RESID 14 (D): 0.440 0.453 -1.565 -0.137 -2.492 0.336 RESID 15 (N): -1.387 0.589 -0.428 -1.591 0.639 -0.272 RESID 16 (Q): 3.874 0.227 -0.266 0.227 0.552 0.034 RESID 17 (S): -1.410 0.284 -0.890 0.282 -0.047 0.424 RESID 18 (E): -0.872 0.426 -0.739 -0.949 -0.752 0.017 RESID 19 (C): 2.066 0.189 -0.237 -0.821 -1.016 0.468 RESID 20 (E): 1.831 -0.008 -0.600 1.264 -1.860 -0.056 RESID 21 (Y): -3.837 0.335 0.313 -1.913 -0.123 -0.473 RESID 22 (T): 1.936 -0.024 1.287 0.275 1.156 -0.182 RESID 23 (D): -1.251 0.123 -0.420 -0.786 -3.937 0.284 RESID 24 (W): -0.987 0.620 0.613 -1.554 -0.546 -0.301 RESID 25 (K): 3.103 1.753 -0.123 0.049 0.696 1.056 RESID 26 (S): 1.052 0.249 -0.741 -0.374 -0.366 0.189 RESID 27 (S): -1.315 0.159 -0.685 0.032 0.729 -0.460 RESID 28 (G): -0.100 ----- 0.252 1.020 ----- 0.211 RESID 29 (A): -1.943 -0.043 1.047 0.600 0.984 0.209 RESID 30 (L): 6.376 0.054 -0.130 -0.183 0.565 0.427 RESID 31 (I): -3.481 0.286 0.256 -3.900 1.414 -0.082 RESID 32 (P): ----- 0.198 -0.083 -0.365 0.548 ----- RESID 33 (A): -2.958 0.273 -0.253 -0.321 -0.352 -0.172 RESID 34 (I): -1.632 0.295 -1.088 0.390 0.610 -0.231 RESID 35 (Y): -2.028 0.275 0.175 -1.231 -0.786 0.245 RESID 36 (M): -1.452 0.390 -0.898 -0.067 0.058 -0.730 RESID 37 (L): 0.881 0.276 -0.300 0.225 0.033 0.283 RESID 38 (V): 1.141 -0.009 2.140 2.385 0.581 0.753 RESID 39 (F): 0.360 -0.213 3.362 2.332 -2.336 0.298 RESID 40 (L): 8.002 -0.301 3.460 2.874 -0.396 0.654 RESID 41 (L): 6.089 -0.444 2.360 2.296 -1.297 1.581 RESID 42 (G): -0.160 ----- 1.941 0.745 ----- 0.584 RESID 43 (T): 0.150 -0.239 2.920 3.487 0.471 0.417 RESID 44 (T): -1.709 -0.068 1.092 0.997 -0.768 0.441 RESID 45 (G): -0.016 ----- 0.115 1.639 ----- 0.365 RESID 46 (N): -2.315 0.018 -0.360 -0.041 -0.623 -0.144 RESID 47 (G): -1.952 ----- -1.580 -0.179 ----- -0.243 RESID 48 (L): -1.003 0.363 1.730 0.792 0.111 0.225 RESID 49 (V): 2.303 0.225 0.147 0.279 0.100 0.617 RESID 50 (L): 0.674 0.266 -0.522 0.620 0.035 -0.014 RESID 51 (W): -2.992 0.202 0.122 -0.782 -0.251 0.364 RESID 52 (T): -2.929 0.348 -0.670 0.317 0.049 -0.338 RESID 53 (V): 0.650 0.090 1.620 1.093 0.552 -0.160 RESID 54 (F): 1.819 0.231 2.382 -0.219 0.118 1.151 RESID 55 (R): 2.255 -0.293 2.655 2.329 -0.595 0.806 RESID 56 (K): 2.119 -0.083 1.668 1.227 -1.320 0.113 RESID 57 (K): -0.960 -0.088 0.824 0.192 -1.360 0.261 RESID 58 (G): 0.121 ----- -0.800 -0.289 ----- 0.574 RESID 59 (H): -0.845 0.629 -0.121 -1.813 -1.073 -0.184 RESID 60 (H): 0.926 0.163 0.229 0.819 -0.439 1.116 RESID 61 (H): -3.973 0.348 -1.428 -0.304 -0.807 0.047 RESID 62 (H): 1.101 0.796 -3.155 -3.259 0.867 0.300 RESID 63 (H): -1.807 -0.040 -1.498 0.916 1.540 0.283 DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 61 Average Difference: 0.194 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 66 Average Difference: -0.210 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.313 ppm Count: 62 Average Difference: -0.288 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 62 Average Difference: -0.106 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 54 Average Difference: 0.300 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 61 Average Difference: -0.180 +/- 0.451 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.308 1.014 RESID 2 (E): HA 4.678 4.678 4.208 0.470 RESID 2 (E): C 175.160 175.160 175.543 -0.383 RESID 2 (E): CA 56.093 56.093 56.919 -0.826 RESID 2 (E): CB 29.175 29.175 29.999 -0.824 RESID 2 (E): H 8.641 8.641 8.442 0.199 RESID 3 (E): N 121.391 121.391 119.800 1.591 RESID 3 (E): HA 4.630 4.630 4.448 0.182 RESID 3 (E): C 176.097 176.097 175.842 0.255 RESID 3 (E): CA 56.087 56.087 56.766 -0.679 RESID 3 (E): CB 29.184 29.184 29.769 -0.585 RESID 3 (E): H 8.448 8.448 8.709 -0.261 RESID 4 (G): N 109.002 109.002 108.860 0.142 RESID 4 (G): C 174.407 174.407 173.973 0.434 RESID 4 (G): CA 45.445 45.445 45.572 -0.127 RESID 4 (G): H 8.333 8.333 8.300 0.033 RESID 5 (G): N 107.419 107.419 110.022 -2.603 RESID 5 (G): C 173.914 173.914 172.778 1.136 RESID 5 (G): CA 45.490 45.490 45.145 0.345 RESID 5 (G): H 8.120 8.120 8.698 -0.578 RESID 6 (D): N 117.918 117.918 120.086 -2.168 RESID 6 (D): HA 4.906 4.906 4.882 0.024 RESID 6 (D): C 175.114 175.114 175.884 -0.770 RESID 6 (D): CA 53.119 53.119 53.218 -0.099 RESID 6 (D): CB 37.959 37.959 40.566 -2.607 RESID 6 (D): H 8.204 8.204 7.777 0.427 RESID 7 (F): N 119.801 119.801 120.707 -0.906 RESID 7 (F): HA 4.710 4.710 4.358 0.352 RESID 7 (F): C 175.789 175.789 175.510 0.279 RESID 7 (F): CA 58.676 58.676 57.697 0.980 RESID 7 (F): CB 39.169 39.169 39.923 -0.754 RESID 7 (F): H 8.072 8.072 7.765 0.307 RESID 8 (D): N 117.963 117.963 118.736 -0.773 RESID 8 (D): HA 4.777 4.777 4.306 0.471 RESID 8 (D): C 174.919 174.919 176.686 -1.767 RESID 8 (D): CA 53.580 53.580 54.984 -1.404 RESID 8 (D): CB 37.723 37.723 39.968 -2.245 RESID 8 (D): H 8.184 8.184 8.583 -0.399 RESID 9 (N): N 117.736 117.736 118.481 -0.745 RESID 9 (N): HA 4.790 4.790 4.462 0.328 RESID 9 (N): C 174.974 174.974 177.131 -2.157 RESID 9 (N): CA 53.736 53.736 55.882 -2.146 RESID 9 (N): CB 38.570 38.570 38.330 0.240 RESID 9 (N): H 8.080 8.080 8.536 -0.456 RESID 10 (Y): N 119.580 119.580 116.540 3.040 RESID 10 (Y): HA 4.626 4.626 4.600 0.026 RESID 10 (Y): C 175.935 175.935 175.215 0.720 RESID 10 (Y): CA 58.779 58.779 57.213 1.566 RESID 10 (Y): CB 38.514 38.514 36.660 1.854 RESID 10 (Y): H 7.869 7.869 8.241 -0.372 RESID 11 (Y): N 120.254 120.254 119.777 0.477 RESID 11 (Y): HA 4.619 4.619 4.641 -0.022 RESID 11 (Y): C 176.666 176.666 174.644 2.022 RESID 11 (Y): CA 58.856 58.856 58.125 0.731 RESID 11 (Y): CB 38.488 38.488 39.725 -1.237 RESID 11 (Y): H 7.906 7.906 7.876 0.030 RESID 12 (G): N 108.226 108.226 105.385 2.841 RESID 12 (G): C 174.314 174.314 172.940 1.374 RESID 12 (G): CA 45.780 45.780 46.095 -0.315 RESID 12 (G): H 7.817 7.817 7.754 0.063 RESID 13 (A): N 122.970 122.970 122.288 0.682 RESID 13 (A): HA 4.470 4.470 4.577 -0.107 RESID 13 (A): C 178.137 178.137 177.430 0.707 RESID 13 (A): CA 53.450 53.450 52.143 1.307 RESID 13 (A): CB 18.683 18.683 20.148 -1.464 RESID 13 (A): H 7.913 7.913 7.935 -0.022 RESID 14 (D): N 116.374 116.374 119.405 -3.031 RESID 14 (D): HA 4.875 4.875 4.402 0.473 RESID 14 (D): C 175.450 175.450 177.487 -2.037 RESID 14 (D): CA 53.640 53.640 55.576 -1.936 RESID 14 (D): CB 37.862 37.862 39.874 -2.012 RESID 14 (D): H 8.348 8.348 8.506 -0.158 RESID 15 (N): N 118.423 118.423 119.039 -0.616 RESID 15 (N): HA 4.870 4.870 4.202 0.668 RESID 15 (N): C 176.054 176.054 176.816 -0.762 RESID 15 (N): CA 54.428 54.428 56.280 -1.852 RESID 15 (N): CB 38.682 38.682 38.386 0.296 RESID 15 (N): H 8.272 8.272 8.767 -0.495 RESID 16 (Q): N 120.129 120.129 117.412 2.717 RESID 16 (Q): HA 4.416 4.416 4.161 0.255 RESID 16 (Q): C 177.337 177.337 177.913 -0.576 RESID 16 (Q): CA 58.256 58.256 58.358 -0.102 RESID 16 (Q): CB 28.784 28.784 28.761 0.024 RESID 16 (Q): H 8.481 8.481 8.390 0.091 RESID 17 (S): N 115.051 115.051 116.441 -1.390 RESID 17 (S): HA 4.505 4.505 4.090 0.415 RESID 17 (S): C 175.596 175.596 176.285 -0.689 RESID 17 (S): CA 60.767 60.767 61.337 -0.570 RESID 17 (S): CB 63.325 63.325 62.909 0.416 RESID 17 (S): H 8.380 8.380 7.664 0.716 RESID 18 (E): N 120.901 120.901 121.083 -0.182 RESID 18 (E): HA 4.459 4.459 4.065 0.394 RESID 18 (E): C 177.867 177.867 179.456 -1.589 RESID 18 (E): CA 58.223 58.223 59.038 -0.815 RESID 18 (E): CB 28.065 28.065 29.936 -1.871 RESID 18 (E): H 8.233 8.233 8.131 0.102 RESID 19 (C): N 118.899 118.899 115.425 3.474 RESID 19 (C): HA 4.476 4.476 4.253 0.223 RESID 19 (C): C 175.896 175.896 176.132 -0.236 RESID 19 (C): CA 61.262 61.262 62.300 -1.038 RESID 19 (C): CB 27.059 27.059 26.829 0.230 RESID 19 (C): H 8.245 8.245 8.149 0.096 RESID 20 (E): N 120.324 120.324 117.748 2.576 RESID 20 (E): HA 4.327 4.327 4.392 -0.065 RESID 20 (E): C 177.163 177.163 176.695 0.468 RESID 20 (E): CA 58.372 58.372 55.701 2.671 RESID 20 (E): CB 28.044 28.044 29.268 -1.224 RESID 20 (E): H 8.299 8.299 7.818 0.481 RESID 21 (Y): N 118.601 118.601 121.905 -3.304 RESID 21 (Y): HA 4.605 4.605 4.485 0.120 RESID 21 (Y): C 177.166 177.166 176.773 0.393 RESID 21 (Y): CA 60.406 60.406 61.905 -1.499 RESID 21 (Y): CB 38.478 38.478 39.356 -0.878 RESID 21 (Y): H 8.165 8.165 8.643 -0.478 RESID 22 (T): N 112.362 112.362 112.274 0.088 RESID 22 (T): HA 4.203 4.203 4.218 -0.015 RESID 22 (T): C 176.226 176.226 175.502 0.724 RESID 22 (T): CA 64.825 64.825 64.807 0.018 RESID 22 (T): CB 69.471 69.471 68.647 0.824 RESID 22 (T): H 8.063 8.063 8.103 -0.040 RESID 23 (D): N 121.414 121.414 120.006 1.408 RESID 23 (D): HA 4.743 4.743 4.762 -0.019 RESID 23 (D): C 176.664 176.664 177.417 -0.753 RESID 23 (D): CA 55.159 55.159 57.076 -1.917 RESID 23 (D): CB 37.475 37.475 41.844 -4.369 RESID 23 (D): H 8.355 8.355 7.791 0.564 RESID 24 (W): N 121.858 121.858 123.398 -1.540 RESID 24 (W): HA 4.640 4.640 4.078 0.562 RESID 24 (W): C 178.311 178.311 177.414 0.897 RESID 24 (W): CA 59.644 59.644 60.640 -0.996 RESID 24 (W): CB 28.743 28.743 29.290 -0.547 RESID 24 (W): H 8.363 8.363 8.131 0.232 RESID 25 (K): N 120.099 120.099 117.174 2.925 RESID 25 (K): HA 4.076 4.076 2.102 1.974 RESID 25 (K): C 177.946 177.946 177.888 0.058 RESID 25 (K): CA 58.134 58.134 58.122 0.012 RESID 25 (K): CB 32.270 32.270 31.870 0.400 RESID 25 (K): H 8.291 8.291 7.494 0.797 RESID 26 (S): N 113.558 113.558 111.976 1.582 RESID 26 (S): HA 4.541 4.541 4.364 0.177 RESID 26 (S): C 175.212 175.212 175.314 -0.102 RESID 26 (S): CA 59.813 59.813 60.194 -0.381 RESID 26 (S): CB 63.672 63.672 64.696 -1.024 RESID 26 (S): H 8.088 8.088 8.003 0.085 RESID 27 (S): N 116.456 116.456 115.781 0.675 RESID 27 (S): HA 4.534 4.534 4.572 -0.038 RESID 27 (S): C 175.216 175.216 175.339 -0.123 RESID 27 (S): CA 60.042 60.042 58.498 1.544 RESID 27 (S): CB 63.782 63.782 63.194 0.588 RESID 27 (S): H 8.025 8.025 8.323 -0.298 RESID 28 (G): N 108.769 108.769 107.781 0.988 RESID 28 (G): C 174.198 174.198 172.412 1.786 RESID 28 (G): CA 45.875 45.875 45.317 0.558 RESID 28 (G): H 8.051 8.051 7.825 0.226 RESID 29 (A): N 121.719 121.719 121.139 0.580 RESID 29 (A): HA 4.411 4.411 4.451 -0.040 RESID 29 (A): C 177.554 177.554 176.349 1.205 RESID 29 (A): CA 53.085 53.085 53.380 -0.295 RESID 29 (A): CB 18.774 18.774 18.931 -0.157 RESID 29 (A): H 7.749 7.749 7.706 0.043 RESID 30 (L): N 118.220 118.220 113.106 5.114 RESID 30 (L): HA 4.546 4.546 4.433 0.113 RESID 30 (L): C 176.978 176.978 177.582 -0.604 RESID 30 (L): CA 55.667 55.667 55.944 -0.277 RESID 30 (L): CB 42.756 42.756 41.839 0.917 RESID 30 (L): H 7.660 7.660 7.660 0.000 RESID 31 (I): N 118.934 118.934 120.123 -1.189 RESID 31 (I): HA 4.385 4.385 4.173 0.212 RESID 31 (I): C 175.025 175.025 174.968 0.057 RESID 31 (I): CA 62.676 62.676 65.674 -2.998 RESID 31 (I): CB 37.571 37.571 35.554 2.017 RESID 31 (I): H 7.446 7.446 8.165 -0.719 RESID 32 (P): HA 4.479 4.479 4.304 0.175 RESID 32 (P): C 177.601 177.601 177.954 -0.353 RESID 32 (P): CA 65.320 65.320 66.000 -0.680 RESID 32 (P): CB 31.235 31.235 30.652 0.583 RESID 33 (A): N 118.822 118.822 121.640 -2.818 RESID 33 (A): HA 4.367 4.367 4.124 0.243 RESID 33 (A): C 179.269 179.269 179.561 -0.292 RESID 33 (A): CA 54.817 54.817 55.067 -0.250 RESID 33 (A): CB 17.892 17.892 18.276 -0.384 RESID 33 (A): H 7.293 7.293 7.410 -0.117 RESID 34 (I): N 116.953 116.953 119.377 -2.424 RESID 34 (I): HA 4.090 4.090 3.768 0.322 RESID 34 (I): C 177.061 177.061 178.059 -0.998 RESID 34 (I): CA 63.985 63.985 63.508 0.477 RESID 34 (I): CB 38.119 38.119 36.985 1.134 RESID 34 (I): H 7.766 7.766 7.947 -0.181 RESID 35 (Y): N 118.432 118.432 120.240 -1.808 RESID 35 (Y): HA 4.368 4.368 4.032 0.336 RESID 35 (Y): C 178.052 178.052 178.416 -0.364 RESID 35 (Y): CA 61.122 61.122 62.451 -1.329 RESID 35 (Y): CB 37.936 37.936 38.315 -0.379 RESID 35 (Y): H 7.988 7.988 8.111 -0.123 RESID 36 (M): N 117.042 117.042 117.594 -0.552 RESID 36 (M): HA 4.534 4.534 4.109 0.425 RESID 36 (M): C 177.734 177.734 178.725 -0.991 RESID 36 (M): CA 58.272 58.272 58.337 -0.065 RESID 36 (M): CB 31.979 31.979 31.845 0.134 RESID 36 (M): H 7.934 7.934 8.195 -0.261 RESID 37 (L): N 120.539 120.539 118.958 1.581 RESID 37 (L): HA 4.343 4.343 4.108 0.235 RESID 37 (L): C 178.746 178.746 178.165 0.581 RESID 37 (L): CA 58.712 58.712 58.077 0.635 RESID 37 (L): CB 42.038 42.038 42.184 -0.146 RESID 37 (L): H 8.013 8.013 7.719 0.294 RESID 38 (V): N 117.729 117.729 116.607 1.122 RESID 38 (V): HA 3.777 3.777 3.914 -0.137 RESID 38 (V): C 179.009 179.009 176.077 2.932 RESID 38 (V): CA 67.199 67.199 63.872 3.327 RESID 38 (V): CB 31.665 31.665 32.416 -0.751 RESID 38 (V): H 8.360 8.360 7.683 0.677 RESID 39 (F): N 120.549 120.549 121.751 -1.202 RESID 39 (F): HA 4.425 4.425 4.513 -0.088 RESID 39 (F): C 179.129 179.129 176.257 2.872 RESID 39 (F): CA 61.522 61.522 61.065 0.457 RESID 39 (F): CB 39.103 39.103 41.648 -2.546 RESID 39 (F): H 8.225 8.225 8.153 0.072 RESID 40 (L): N 122.778 122.778 113.740 9.038 RESID 40 (L): HA 4.167 4.167 4.397 -0.230 RESID 40 (L): C 180.673 180.673 177.264 3.409 RESID 40 (L): CA 58.638 58.638 57.151 1.487 RESID 40 (L): CB 42.164 42.164 41.609 0.555 RESID 40 (L): H 8.874 8.874 8.321 0.553 RESID 41 (L): N 122.144 122.144 116.278 5.866 RESID 41 (L): HA 4.236 4.236 4.601 -0.365 RESID 41 (L): C 180.709 180.709 177.339 3.370 RESID 41 (L): CA 58.470 58.470 54.748 3.722 RESID 41 (L): CB 41.778 41.778 43.215 -1.437 RESID 41 (L): H 9.193 9.193 7.744 1.449 RESID 42 (G): N 107.124 107.124 106.750 0.374 RESID 42 (G): C 176.537 176.537 174.300 2.237 RESID 42 (G): CA 46.733 46.733 45.503 1.230 RESID 42 (G): H 8.755 8.755 7.609 1.146 RESID 43 (T): N 113.411 113.411 113.707 -0.296 RESID 43 (T): HA 4.299 4.299 4.324 -0.025 RESID 43 (T): C 176.797 176.797 173.887 2.910 RESID 43 (T): CA 64.990 64.990 61.692 3.298 RESID 43 (T): CB 69.731 69.731 69.057 0.674 RESID 43 (T): H 8.179 8.179 7.969 0.210 RESID 44 (T): N 114.667 114.667 115.288 -0.621 RESID 44 (T): HA 4.366 4.366 4.431 -0.065 RESID 44 (T): C 176.375 176.375 174.898 1.477 RESID 44 (T): CA 64.833 64.833 63.531 1.302 RESID 44 (T): CB 69.988 69.988 70.132 -0.144 RESID 44 (T): H 8.026 8.026 7.748 0.278 RESID 45 (G): N 109.336 109.336 109.627 -0.291 RESID 45 (G): C 174.924 174.924 174.325 0.599 RESID 45 (G): CA 46.727 46.727 44.739 1.988 RESID 45 (G): H 8.261 8.261 8.509 -0.248 RESID 46 (N): N 117.547 117.547 117.519 0.028 RESID 46 (N): HA 4.739 4.739 4.662 0.077 RESID 46 (N): C 176.815 176.815 176.840 -0.025 RESID 46 (N): CA 55.350 55.350 54.020 1.330 RESID 46 (N): CB 38.493 38.493 38.745 -0.252 RESID 46 (N): H 8.083 8.083 7.717 0.366 RESID 47 (G): N 106.960 106.960 109.822 -2.862 RESID 47 (G): C 175.001 175.001 175.752 -0.751 RESID 47 (G): CA 46.987 46.987 46.789 0.198 RESID 47 (G): H 8.318 8.318 8.454 -0.136 RESID 48 (L): N 120.991 120.991 121.092 -0.101 RESID 48 (L): HA 4.489 4.489 3.937 0.552 RESID 48 (L): C 180.375 180.375 178.922 1.453 RESID 48 (L): CA 58.248 58.248 57.629 0.619 RESID 48 (L): CB 42.047 42.047 41.842 0.205 RESID 48 (L): H 7.999 7.999 7.815 0.184 RESID 49 (V): N 121.040 121.040 117.834 3.206 RESID 49 (V): HA 3.833 3.833 3.527 0.306 RESID 49 (V): C 178.016 178.016 177.785 0.231 RESID 49 (V): CA 67.217 67.217 67.113 0.104 RESID 49 (V): CB 31.940 31.940 31.765 0.175 RESID 49 (V): H 7.989 7.989 7.953 0.036 RESID 50 (L): N 119.986 119.986 118.802 1.184 RESID 50 (L): HA 4.197 4.197 3.886 0.311 RESID 50 (L): C 178.823 178.823 179.355 -0.532 RESID 50 (L): CA 58.690 58.690 57.485 1.205 RESID 50 (L): CB 41.665 41.665 41.158 0.507 RESID 50 (L): H 7.926 7.926 7.984 -0.058 RESID 51 (W): N 117.842 117.842 121.588 -3.746 RESID 51 (W): HA 4.687 4.687 4.373 0.314 RESID 51 (W): C 178.729 178.729 177.310 1.419 RESID 51 (W): CA 60.380 60.380 60.805 -0.425 RESID 51 (W): CB 29.541 29.541 30.088 -0.547 RESID 51 (W): H 8.525 8.525 8.599 -0.074 RESID 52 (T): N 114.722 114.722 116.631 -1.909 RESID 52 (T): HA 4.007 4.007 3.706 0.301 RESID 52 (T): C 176.228 176.228 177.009 -0.781 RESID 52 (T): CA 67.517 67.517 67.065 0.452 RESID 52 (T): CB 69.051 69.051 69.206 -0.155 RESID 52 (T): H 8.248 8.248 8.326 -0.078 RESID 53 (V): N 123.008 123.008 122.312 0.696 RESID 53 (V): HA 3.748 3.748 3.625 0.123 RESID 53 (V): C 178.474 178.474 177.107 1.367 RESID 53 (V): CA 67.455 67.455 66.826 0.629 RESID 53 (V): CB 31.840 31.840 31.811 0.029 RESID 53 (V): H 8.634 8.634 8.783 -0.149 RESID 54 (F): N 119.554 119.554 117.525 2.029 RESID 54 (F): HA 4.410 4.410 4.196 0.214 RESID 54 (F): C 179.173 179.173 177.050 2.123 RESID 54 (F): CA 61.087 61.087 60.453 0.634 RESID 54 (F): CB 38.790 38.790 38.327 0.463 RESID 54 (F): H 8.860 8.860 7.724 1.136 RESID 55 (R): N 118.355 118.355 116.934 1.421 RESID 55 (R): HA 4.120 4.120 4.215 -0.095 RESID 55 (R): C 178.719 178.719 176.488 2.231 RESID 55 (R): CA 58.976 58.976 56.909 2.067 RESID 55 (R): CB 30.078 30.078 30.681 -0.603 RESID 55 (R): H 8.296 8.296 7.863 0.433 RESID 56 (K): N 119.698 119.698 118.733 0.965 RESID 56 (K): HA 4.293 4.293 4.437 -0.144 RESID 56 (K): C 178.742 178.742 177.356 1.386 RESID 56 (K): CA 59.051 59.051 58.025 1.026 RESID 56 (K): CB 32.771 32.771 34.069 -1.298 RESID 56 (K): H 8.377 8.377 8.029 0.348 RESID 57 (K): N 119.104 119.104 119.337 -0.233 RESID 57 (K): HA 4.345 4.345 4.448 -0.103 RESID 57 (K): C 178.311 178.311 177.370 0.941 RESID 57 (K): CA 58.132 58.132 57.597 0.535 RESID 57 (K): CB 32.690 32.690 33.877 -1.187 RESID 57 (K): H 8.610 8.610 8.308 0.302 RESID 58 (G): N 106.684 106.684 106.539 0.145 RESID 58 (G): C 174.451 174.451 175.052 -0.601 RESID 58 (G): CA 45.913 45.913 45.944 -0.031 RESID 58 (G): H 8.154 8.154 7.671 0.483 RESID 59 (H): N 116.995 116.995 119.708 -2.713 RESID 59 (H): HA 4.775 4.775 4.231 0.544 RESID 59 (H): C 174.529 174.529 175.572 -1.043 RESID 59 (H): CA 56.140 56.140 58.084 -1.944 RESID 59 (H): CB 28.627 28.627 29.859 -1.232 RESID 59 (H): H 8.106 8.106 8.366 -0.260 RESID 60 (H): N 117.887 117.887 116.203 1.684 RESID 60 (H): HA 4.846 4.846 4.455 0.391 RESID 60 (H): C 174.247 174.247 176.368 -2.121 RESID 60 (H): CA 55.907 55.907 57.779 -1.872 RESID 60 (H): CB 29.050 29.050 30.787 -1.736 RESID 60 (H): H 8.425 8.425 8.176 0.249 RESID 61 (H): N 118.329 118.329 118.127 0.202 RESID 61 (H): HA 4.873 4.873 4.052 0.821 RESID 61 (H): C 174.139 174.139 175.777 -1.638 RESID 61 (H): CA 55.794 55.794 58.710 -2.916 RESID 61 (H): CB 29.270 29.270 29.163 0.107 RESID 61 (H): H 8.573 8.573 8.767 -0.194 RESID 62 (H): N 118.968 118.968 120.792 -1.824 RESID 62 (H): HA 4.875 4.875 4.837 0.038 RESID 62 (H): C 173.827 173.827 175.045 -1.218 RESID 62 (H): CA 55.768 55.768 55.258 0.511 RESID 62 (H): CB 29.268 29.268 30.676 -1.408 RESID 62 (H): H 8.662 8.662 8.487 0.175 RESID 63 (H): N 118.949 118.949 123.008 -4.059 RESID 63 (H): HA 4.850 4.850 4.213 0.637 RESID 63 (H): C 173.433 173.433 174.495 -1.062 RESID 63 (H): CA 55.789 55.789 56.459 -0.670 RESID 63 (H): CB 29.462 29.462 28.940 0.522 RESID 63 (H): H 8.518 8.518 9.004 -0.486 N HA C CA CB H RESID 3 (E): 1.591 0.182 0.255 -0.679 -0.585 -0.261 RESID 4 (G): 0.142 ----- 0.434 -0.127 ----- 0.033 RESID 5 (G): -2.603 ----- 1.136 0.345 ----- -0.578 RESID 6 (D): -2.168 0.024 -0.770 -0.099 -2.607 0.427 RESID 7 (F): -0.906 0.352 0.279 0.980 -0.754 0.307 RESID 8 (D): -0.773 0.471 -1.767 -1.404 -2.245 -0.399 RESID 9 (N): -0.745 0.328 -2.157 -2.146 0.240 -0.456 RESID 10 (Y): 3.040 0.026 0.720 1.566 1.854 -0.372 RESID 11 (Y): 0.477 -0.022 2.022 0.731 -1.237 0.030 RESID 12 (G): 2.841 ----- 1.374 -0.315 ----- 0.063 RESID 13 (A): 0.682 -0.107 0.707 1.307 -1.464 -0.022 RESID 14 (D): -3.031 0.473 -2.037 -1.936 -2.012 -0.158 RESID 15 (N): -0.616 0.668 -0.762 -1.852 0.296 -0.495 RESID 16 (Q): 2.717 0.255 -0.576 -0.102 0.024 0.091 RESID 17 (S): -1.390 0.415 -0.689 -0.570 0.416 0.716 RESID 18 (E): -0.182 0.394 -1.589 -0.815 -1.871 0.102 RESID 19 (C): 3.474 0.223 -0.236 -1.038 0.230 0.096 RESID 20 (E): 2.576 -0.065 0.468 2.671 -1.224 0.481 RESID 21 (Y): -3.304 0.120 0.393 -1.499 -0.878 -0.478 RESID 22 (T): 0.088 -0.015 0.724 0.018 0.824 -0.040 RESID 23 (D): 1.408 -0.019 -0.753 -1.917 -4.369 0.564 RESID 24 (W): -1.540 0.562 0.897 -0.996 -0.547 0.232 RESID 25 (K): 2.925 1.974 0.058 0.012 0.400 0.797 RESID 26 (S): 1.582 0.177 -0.102 -0.381 -1.024 0.085 RESID 27 (S): 0.675 -0.038 -0.123 1.544 0.588 -0.298 RESID 28 (G): 0.988 ----- 1.786 0.558 ----- 0.226 RESID 29 (A): 0.580 -0.040 1.205 -0.295 -0.157 0.043 RESID 30 (L): 5.114 0.113 -0.604 -0.277 0.917 0.000 RESID 31 (I): -1.189 0.212 0.057 -2.998 2.017 -0.719 RESID 32 (P): ----- 0.175 -0.353 -0.680 0.583 ----- RESID 33 (A): -2.818 0.243 -0.292 -0.250 -0.384 -0.117 RESID 34 (I): -2.424 0.322 -0.998 0.477 1.134 -0.181 RESID 35 (Y): -1.808 0.336 -0.364 -1.329 -0.379 -0.123 RESID 36 (M): -0.552 0.425 -0.991 -0.065 0.134 -0.261 RESID 37 (L): 1.581 0.235 0.581 0.635 -0.146 0.294 RESID 38 (V): 1.122 -0.137 2.932 3.327 -0.751 0.677 RESID 39 (F): -1.202 -0.088 2.872 0.457 -2.546 0.072 RESID 40 (L): 9.038 -0.230 3.409 1.487 0.555 0.553 RESID 41 (L): 5.866 -0.365 3.370 3.722 -1.437 1.449 RESID 42 (G): 0.374 ----- 2.237 1.230 ----- 1.146 RESID 43 (T): -0.296 -0.025 2.910 3.298 0.674 0.210 RESID 44 (T): -0.621 -0.065 1.477 1.302 -0.144 0.278 RESID 45 (G): -0.291 ----- 0.599 1.988 ----- -0.248 RESID 46 (N): 0.028 0.077 -0.025 1.330 -0.252 0.366 RESID 47 (G): -2.862 ----- -0.751 0.198 ----- -0.136 RESID 48 (L): -0.101 0.552 1.453 0.619 0.205 0.184 RESID 49 (V): 3.206 0.306 0.231 0.104 0.175 0.036 RESID 50 (L): 1.184 0.311 -0.532 1.205 0.507 -0.058 RESID 51 (W): -3.746 0.314 1.419 -0.425 -0.547 -0.074 RESID 52 (T): -1.909 0.301 -0.781 0.452 -0.155 -0.078 RESID 53 (V): 0.696 0.123 1.367 0.629 0.029 -0.149 RESID 54 (F): 2.029 0.214 2.123 0.634 0.463 1.136 RESID 55 (R): 1.421 -0.095 2.231 2.067 -0.603 0.433 RESID 56 (K): 0.965 -0.144 1.386 1.026 -1.298 0.348 RESID 57 (K): -0.233 -0.103 0.941 0.535 -1.187 0.302 RESID 58 (G): 0.145 ----- -0.601 -0.031 ----- 0.483 RESID 59 (H): -2.713 0.544 -1.043 -1.944 -1.232 -0.260 RESID 60 (H): 1.684 0.391 -2.121 -1.872 -1.736 0.249 RESID 61 (H): 0.202 0.821 -1.638 -2.916 0.107 -0.194 RESID 62 (H): -1.824 0.038 -1.218 0.511 -1.408 0.175 RESID 63 (H): -4.059 0.637 -1.062 -0.670 0.522 -0.486 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 61 Average Difference: -0.255 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 66 Average Difference: -0.212 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.403 ppm Count: 62 Average Difference: -0.302 +/- 1.382 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 62 Average Difference: -0.105 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 54 Average Difference: 0.428 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 61 Average Difference: -0.102 +/- 0.422 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 123.748 -1.426 RESID 2 (E): HA 4.678 4.678 4.445 0.233 RESID 2 (E): C 175.160 175.160 175.792 -0.632 RESID 2 (E): CA 56.093 56.093 56.988 -0.895 RESID 2 (E): CB 29.175 29.175 30.212 -1.037 RESID 2 (E): H 8.641 8.641 8.432 0.209 RESID 3 (E): N 121.391 121.391 120.528 0.863 RESID 3 (E): HA 4.630 4.630 4.405 0.225 RESID 3 (E): C 176.097 176.097 175.609 0.488 RESID 3 (E): CA 56.087 56.087 56.669 -0.582 RESID 3 (E): CB 29.184 29.184 30.132 -0.948 RESID 3 (E): H 8.448 8.448 8.493 -0.045 RESID 4 (G): N 109.002 109.002 110.609 -1.607 RESID 4 (G): C 174.407 174.407 174.690 -0.283 RESID 4 (G): CA 45.445 45.445 45.474 -0.029 RESID 4 (G): H 8.333 8.333 8.483 -0.150 RESID 5 (G): N 107.419 107.419 108.475 -1.056 RESID 5 (G): C 173.914 173.914 173.261 0.653 RESID 5 (G): CA 45.490 45.490 44.186 1.304 RESID 5 (G): H 8.120 8.120 7.849 0.271 RESID 6 (D): N 117.918 117.918 118.862 -0.944 RESID 6 (D): HA 4.906 4.906 4.241 0.665 RESID 6 (D): C 175.114 175.114 175.792 -0.678 RESID 6 (D): CA 53.119 53.119 54.878 -1.759 RESID 6 (D): CB 37.959 37.959 39.958 -1.998 RESID 6 (D): H 8.204 8.204 7.894 0.310 RESID 7 (F): N 119.801 119.801 116.164 3.637 RESID 7 (F): HA 4.710 4.710 4.053 0.657 RESID 7 (F): C 175.789 175.789 174.270 1.519 RESID 7 (F): CA 58.676 58.676 59.233 -0.558 RESID 7 (F): CB 39.169 39.169 38.633 0.536 RESID 7 (F): H 8.072 8.072 8.402 -0.330 RESID 8 (D): N 117.963 117.963 120.650 -2.687 RESID 8 (D): HA 4.777 4.777 4.543 0.234 RESID 8 (D): C 174.919 174.919 174.463 0.456 RESID 8 (D): CA 53.580 53.580 53.305 0.275 RESID 8 (D): CB 37.723 37.723 40.998 -3.275 RESID 8 (D): H 8.184 8.184 7.668 0.516 RESID 9 (N): N 117.736 117.736 117.201 0.535 RESID 9 (N): HA 4.790 4.790 4.198 0.592 RESID 9 (N): C 174.974 174.974 175.002 -0.028 RESID 9 (N): CA 53.736 53.736 54.574 -0.838 RESID 9 (N): CB 38.570 38.570 38.654 -0.084 RESID 9 (N): H 8.080 8.080 8.283 -0.203 RESID 10 (Y): N 119.580 119.580 121.924 -2.344 RESID 10 (Y): HA 4.626 4.626 4.225 0.401 RESID 10 (Y): C 175.935 175.935 175.453 0.482 RESID 10 (Y): CA 58.779 58.779 59.591 -0.812 RESID 10 (Y): CB 38.514 38.514 37.062 1.452 RESID 10 (Y): H 7.869 7.869 8.594 -0.725 RESID 11 (Y): N 120.254 120.254 123.225 -2.971 RESID 11 (Y): HA 4.619 4.619 4.034 0.585 RESID 11 (Y): C 176.666 176.666 175.496 1.170 RESID 11 (Y): CA 58.856 58.856 59.077 -0.221 RESID 11 (Y): CB 38.488 38.488 35.306 3.182 RESID 11 (Y): H 7.906 7.906 8.163 -0.257 RESID 12 (G): N 108.226 108.226 104.246 3.980 RESID 12 (G): C 174.314 174.314 173.920 0.394 RESID 12 (G): CA 45.780 45.780 45.816 -0.036 RESID 12 (G): H 7.817 7.817 8.039 -0.222 RESID 13 (A): N 122.970 122.970 120.719 2.251 RESID 13 (A): HA 4.470 4.470 4.475 -0.005 RESID 13 (A): C 178.137 178.137 177.274 0.863 RESID 13 (A): CA 53.450 53.450 52.752 0.698 RESID 13 (A): CB 18.683 18.683 20.403 -1.720 RESID 13 (A): H 7.913 7.913 8.033 -0.120 RESID 14 (D): N 116.374 116.374 119.840 -3.466 RESID 14 (D): HA 4.875 4.875 4.682 0.193 RESID 14 (D): C 175.450 175.450 177.591 -2.141 RESID 14 (D): CA 53.640 53.640 56.225 -2.585 RESID 14 (D): CB 37.862 37.862 41.246 -3.384 RESID 14 (D): H 8.348 8.348 7.917 0.431 RESID 15 (N): N 118.423 118.423 116.894 1.529 RESID 15 (N): HA 4.870 4.870 4.378 0.492 RESID 15 (N): C 176.054 176.054 176.540 -0.486 RESID 15 (N): CA 54.428 54.428 56.090 -1.663 RESID 15 (N): CB 38.682 38.682 38.442 0.240 RESID 15 (N): H 8.272 8.272 8.858 -0.586 RESID 16 (Q): N 120.129 120.129 114.077 6.052 RESID 16 (Q): HA 4.416 4.416 4.359 0.057 RESID 16 (Q): C 177.337 177.337 176.280 1.057 RESID 16 (Q): CA 58.256 58.256 57.324 0.932 RESID 16 (Q): CB 28.784 28.784 28.103 0.681 RESID 16 (Q): H 8.481 8.481 8.344 0.137 RESID 17 (S): N 115.051 115.051 115.611 -0.560 RESID 17 (S): HA 4.505 4.505 4.286 0.219 RESID 17 (S): C 175.596 175.596 176.330 -0.734 RESID 17 (S): CA 60.767 60.767 60.263 0.504 RESID 17 (S): CB 63.325 63.325 63.297 0.028 RESID 17 (S): H 8.380 8.380 7.930 0.450 RESID 18 (E): N 120.901 120.901 121.978 -1.077 RESID 18 (E): HA 4.459 4.459 4.057 0.402 RESID 18 (E): C 177.867 177.867 178.596 -0.729 RESID 18 (E): CA 58.223 58.223 59.592 -1.369 RESID 18 (E): CB 28.065 28.065 29.581 -1.516 RESID 18 (E): H 8.233 8.233 8.629 -0.396 RESID 19 (C): N 118.899 118.899 115.411 3.488 RESID 19 (C): HA 4.476 4.476 4.125 0.351 RESID 19 (C): C 175.896 175.896 176.371 -0.475 RESID 19 (C): CA 61.262 61.262 62.820 -1.558 RESID 19 (C): CB 27.059 27.059 27.291 -0.232 RESID 19 (C): H 8.245 8.245 8.429 -0.184 RESID 20 (E): N 120.324 120.324 117.737 2.587 RESID 20 (E): HA 4.327 4.327 4.314 0.013 RESID 20 (E): C 177.163 177.163 178.642 -1.479 RESID 20 (E): CA 58.372 58.372 57.615 0.757 RESID 20 (E): CB 28.044 28.044 29.316 -1.272 RESID 20 (E): H 8.299 8.299 7.850 0.449 RESID 21 (Y): N 118.601 118.601 122.140 -3.539 RESID 21 (Y): HA 4.605 4.605 4.373 0.232 RESID 21 (Y): C 177.166 177.166 177.685 -0.519 RESID 21 (Y): CA 60.406 60.406 61.934 -1.528 RESID 21 (Y): CB 38.478 38.478 38.413 0.065 RESID 21 (Y): H 8.165 8.165 8.794 -0.629 RESID 22 (T): N 112.362 112.362 109.260 3.102 RESID 22 (T): HA 4.203 4.203 4.288 -0.085 RESID 22 (T): C 176.226 176.226 175.431 0.795 RESID 22 (T): CA 64.825 64.825 64.425 0.400 RESID 22 (T): CB 69.471 69.471 68.911 0.560 RESID 22 (T): H 8.063 8.063 7.858 0.205 RESID 23 (D): N 121.414 121.414 123.426 -2.012 RESID 23 (D): HA 4.743 4.743 4.585 0.158 RESID 23 (D): C 176.664 176.664 177.122 -0.458 RESID 23 (D): CA 55.159 55.159 56.238 -1.079 RESID 23 (D): CB 37.475 37.475 41.607 -4.132 RESID 23 (D): H 8.355 8.355 8.293 0.062 RESID 24 (W): N 121.858 121.858 123.550 -1.692 RESID 24 (W): HA 4.640 4.640 4.087 0.553 RESID 24 (W): C 178.311 178.311 177.734 0.577 RESID 24 (W): CA 59.644 59.644 61.555 -1.911 RESID 24 (W): CB 28.743 28.743 29.083 -0.340 RESID 24 (W): H 8.363 8.363 8.897 -0.534 RESID 25 (K): N 120.099 120.099 117.491 2.608 RESID 25 (K): HA 4.076 4.076 2.404 1.672 RESID 25 (K): C 177.946 177.946 177.745 0.201 RESID 25 (K): CA 58.134 58.134 57.999 0.135 RESID 25 (K): CB 32.270 32.270 31.617 0.653 RESID 25 (K): H 8.291 8.291 7.309 0.982 RESID 26 (S): N 113.558 113.558 112.627 0.931 RESID 26 (S): HA 4.541 4.541 4.429 0.112 RESID 26 (S): C 175.212 175.212 175.274 -0.062 RESID 26 (S): CA 59.813 59.813 59.999 -0.187 RESID 26 (S): CB 63.672 63.672 64.527 -0.855 RESID 26 (S): H 8.088 8.088 7.958 0.130 RESID 27 (S): N 116.456 116.456 116.400 0.056 RESID 27 (S): HA 4.534 4.534 4.499 0.035 RESID 27 (S): C 175.216 175.216 174.991 0.225 RESID 27 (S): CA 60.042 60.042 59.041 1.001 RESID 27 (S): CB 63.782 63.782 62.885 0.897 RESID 27 (S): H 8.025 8.025 8.403 -0.378 RESID 28 (G): N 108.769 108.769 107.975 0.794 RESID 28 (G): C 174.198 174.198 172.829 1.369 RESID 28 (G): CA 45.875 45.875 44.679 1.196 RESID 28 (G): H 8.051 8.051 7.707 0.344 RESID 29 (A): N 121.719 121.719 121.513 0.206 RESID 29 (A): HA 4.411 4.411 4.514 -0.103 RESID 29 (A): C 177.554 177.554 176.409 1.145 RESID 29 (A): CA 53.085 53.085 53.324 -0.239 RESID 29 (A): CB 18.774 18.774 18.831 -0.057 RESID 29 (A): H 7.749 7.749 7.599 0.150 RESID 30 (L): N 118.220 118.220 113.414 4.806 RESID 30 (L): HA 4.546 4.546 4.401 0.145 RESID 30 (L): C 176.978 176.978 177.441 -0.463 RESID 30 (L): CA 55.667 55.667 56.073 -0.406 RESID 30 (L): CB 42.756 42.756 41.693 1.063 RESID 30 (L): H 7.660 7.660 7.669 -0.009 RESID 31 (I): N 118.934 118.934 120.119 -1.185 RESID 31 (I): HA 4.385 4.385 4.161 0.224 RESID 31 (I): C 175.025 175.025 174.981 0.044 RESID 31 (I): CA 62.676 62.676 65.527 -2.851 RESID 31 (I): CB 37.571 37.571 35.718 1.853 RESID 31 (I): H 7.446 7.446 8.051 -0.605 RESID 32 (P): HA 4.479 4.479 4.279 0.200 RESID 32 (P): C 177.601 177.601 178.171 -0.570 RESID 32 (P): CA 65.320 65.320 65.636 -0.316 RESID 32 (P): CB 31.235 31.235 30.877 0.358 RESID 33 (A): N 118.822 118.822 122.005 -3.183 RESID 33 (A): HA 4.367 4.367 4.114 0.253 RESID 33 (A): C 179.269 179.269 179.705 -0.436 RESID 33 (A): CA 54.817 54.817 55.165 -0.348 RESID 33 (A): CB 17.892 17.892 18.276 -0.384 RESID 33 (A): H 7.293 7.293 7.467 -0.174 RESID 34 (I): N 116.953 116.953 119.025 -2.072 RESID 34 (I): HA 4.090 4.090 3.667 0.423 RESID 34 (I): C 177.061 177.061 178.277 -1.216 RESID 34 (I): CA 63.985 63.985 64.920 -0.935 RESID 34 (I): CB 38.119 38.119 37.093 1.026 RESID 34 (I): H 7.766 7.766 7.862 -0.096 RESID 35 (Y): N 118.432 118.432 119.892 -1.460 RESID 35 (Y): HA 4.368 4.368 4.002 0.366 RESID 35 (Y): C 178.052 178.052 178.238 -0.186 RESID 35 (Y): CA 61.122 61.122 62.562 -1.440 RESID 35 (Y): CB 37.936 37.936 38.247 -0.311 RESID 35 (Y): H 7.988 7.988 7.834 0.154 RESID 36 (M): N 117.042 117.042 117.493 -0.451 RESID 36 (M): HA 4.534 4.534 4.132 0.402 RESID 36 (M): C 177.734 177.734 178.543 -0.809 RESID 36 (M): CA 58.272 58.272 58.099 0.173 RESID 36 (M): CB 31.979 31.979 31.873 0.106 RESID 36 (M): H 7.934 7.934 8.642 -0.708 RESID 37 (L): N 120.539 120.539 119.739 0.800 RESID 37 (L): HA 4.343 4.343 4.097 0.246 RESID 37 (L): C 178.746 178.746 178.962 -0.216 RESID 37 (L): CA 58.712 58.712 58.344 0.368 RESID 37 (L): CB 42.038 42.038 41.768 0.270 RESID 37 (L): H 8.013 8.013 8.188 -0.175 RESID 38 (V): N 117.729 117.729 116.362 1.367 RESID 38 (V): HA 3.777 3.777 3.883 -0.106 RESID 38 (V): C 179.009 179.009 176.892 2.117 RESID 38 (V): CA 67.199 67.199 64.534 2.665 RESID 38 (V): CB 31.665 31.665 30.942 0.723 RESID 38 (V): H 8.360 8.360 8.054 0.306 RESID 39 (F): N 120.549 120.549 121.146 -0.597 RESID 39 (F): HA 4.425 4.425 4.762 -0.337 RESID 39 (F): C 179.129 179.129 176.131 2.998 RESID 39 (F): CA 61.522 61.522 59.795 1.727 RESID 39 (F): CB 39.103 39.103 41.533 -2.430 RESID 39 (F): H 8.225 8.225 8.029 0.196 RESID 40 (L): N 122.778 122.778 116.157 6.621 RESID 40 (L): HA 4.167 4.167 4.405 -0.238 RESID 40 (L): C 180.673 180.673 177.774 2.899 RESID 40 (L): CA 58.638 58.638 57.025 1.613 RESID 40 (L): CB 42.164 42.164 42.429 -0.265 RESID 40 (L): H 8.874 8.874 8.307 0.567 RESID 41 (L): N 122.144 122.144 117.487 4.657 RESID 41 (L): HA 4.236 4.236 4.666 -0.430 RESID 41 (L): C 180.709 180.709 178.380 2.329 RESID 41 (L): CA 58.470 58.470 55.699 2.771 RESID 41 (L): CB 41.778 41.778 42.520 -0.742 RESID 41 (L): H 9.193 9.193 7.620 1.573 RESID 42 (G): N 107.124 107.124 107.097 0.027 RESID 42 (G): C 176.537 176.537 174.644 1.893 RESID 42 (G): CA 46.733 46.733 46.034 0.699 RESID 42 (G): H 8.755 8.755 8.424 0.331 RESID 43 (T): N 113.411 113.411 112.908 0.503 RESID 43 (T): HA 4.299 4.299 4.502 -0.203 RESID 43 (T): C 176.797 176.797 174.007 2.790 RESID 43 (T): CA 64.990 64.990 61.243 3.747 RESID 43 (T): CB 69.731 69.731 69.286 0.445 RESID 43 (T): H 8.179 8.179 7.651 0.528 RESID 44 (T): N 114.667 114.667 116.447 -1.780 RESID 44 (T): HA 4.366 4.366 4.451 -0.085 RESID 44 (T): C 176.375 176.375 175.215 1.160 RESID 44 (T): CA 64.833 64.833 63.932 0.901 RESID 44 (T): CB 69.988 69.988 71.097 -1.109 RESID 44 (T): H 8.026 8.026 7.462 0.564 RESID 45 (G): N 109.336 109.336 109.871 -0.535 RESID 45 (G): C 174.924 174.924 174.362 0.562 RESID 45 (G): CA 46.727 46.727 45.065 1.662 RESID 45 (G): H 8.261 8.261 7.646 0.615 RESID 46 (N): N 117.547 117.547 118.851 -1.304 RESID 46 (N): HA 4.739 4.739 4.757 -0.018 RESID 46 (N): C 176.815 176.815 177.049 -0.234 RESID 46 (N): CA 55.350 55.350 55.025 0.325 RESID 46 (N): CB 38.493 38.493 39.516 -1.023 RESID 46 (N): H 8.083 8.083 8.176 -0.093 RESID 47 (G): N 106.960 106.960 109.281 -2.321 RESID 47 (G): C 175.001 175.001 176.364 -1.363 RESID 47 (G): CA 46.987 46.987 46.992 -0.005 RESID 47 (G): H 8.318 8.318 8.475 -0.157 RESID 48 (L): N 120.991 120.991 122.141 -1.150 RESID 48 (L): HA 4.489 4.489 4.057 0.432 RESID 48 (L): C 180.375 180.375 178.680 1.695 RESID 48 (L): CA 58.248 58.248 57.648 0.600 RESID 48 (L): CB 42.047 42.047 41.822 0.225 RESID 48 (L): H 7.999 7.999 7.721 0.278 RESID 49 (V): N 121.040 121.040 118.040 3.000 RESID 49 (V): HA 3.833 3.833 3.629 0.204 RESID 49 (V): C 178.016 178.016 177.911 0.105 RESID 49 (V): CA 67.217 67.217 66.775 0.442 RESID 49 (V): CB 31.940 31.940 31.854 0.086 RESID 49 (V): H 7.989 7.989 7.431 0.558 RESID 50 (L): N 119.986 119.986 119.329 0.657 RESID 50 (L): HA 4.197 4.197 3.877 0.320 RESID 50 (L): C 178.823 178.823 179.106 -0.283 RESID 50 (L): CA 58.690 58.690 57.839 0.851 RESID 50 (L): CB 41.665 41.665 41.431 0.235 RESID 50 (L): H 7.926 7.926 7.728 0.198 RESID 51 (W): N 117.842 117.842 120.304 -2.462 RESID 51 (W): HA 4.687 4.687 4.310 0.377 RESID 51 (W): C 178.729 178.729 177.756 0.973 RESID 51 (W): CA 60.380 60.380 60.781 -0.401 RESID 51 (W): CB 29.541 29.541 29.812 -0.272 RESID 51 (W): H 8.525 8.525 8.281 0.244 RESID 52 (T): N 114.722 114.722 115.759 -1.037 RESID 52 (T): HA 4.007 4.007 3.674 0.333 RESID 52 (T): C 176.228 176.228 177.187 -0.959 RESID 52 (T): CA 67.517 67.517 67.208 0.309 RESID 52 (T): CB 69.051 69.051 69.015 0.036 RESID 52 (T): H 8.248 8.248 8.512 -0.264 RESID 53 (V): N 123.008 123.008 122.409 0.599 RESID 53 (V): HA 3.748 3.748 3.657 0.091 RESID 53 (V): C 178.474 178.474 177.294 1.180 RESID 53 (V): CA 67.455 67.455 66.855 0.600 RESID 53 (V): CB 31.840 31.840 31.854 -0.014 RESID 53 (V): H 8.634 8.634 8.738 -0.104 RESID 54 (F): N 119.554 119.554 117.383 2.171 RESID 54 (F): HA 4.410 4.410 4.150 0.260 RESID 54 (F): C 179.173 179.173 177.230 1.943 RESID 54 (F): CA 61.087 61.087 60.890 0.197 RESID 54 (F): CB 38.790 38.790 38.061 0.729 RESID 54 (F): H 8.860 8.860 8.091 0.769 RESID 55 (R): N 118.355 118.355 117.070 1.285 RESID 55 (R): HA 4.120 4.120 4.256 -0.136 RESID 55 (R): C 178.719 178.719 176.733 1.986 RESID 55 (R): CA 58.976 58.976 57.282 1.694 RESID 55 (R): CB 30.078 30.078 30.860 -0.782 RESID 55 (R): H 8.296 8.296 7.505 0.791 RESID 56 (K): N 119.698 119.698 119.131 0.567 RESID 56 (K): HA 4.293 4.293 4.298 -0.005 RESID 56 (K): C 178.742 178.742 177.615 1.127 RESID 56 (K): CA 59.051 59.051 57.951 1.100 RESID 56 (K): CB 32.771 32.771 33.758 -0.987 RESID 56 (K): H 8.377 8.377 8.040 0.337 RESID 57 (K): N 119.104 119.104 119.925 -0.821 RESID 57 (K): HA 4.345 4.345 4.429 -0.084 RESID 57 (K): C 178.311 178.311 178.380 -0.069 RESID 57 (K): CA 58.132 58.132 57.910 0.222 RESID 57 (K): CB 32.690 32.690 33.666 -0.976 RESID 57 (K): H 8.610 8.610 8.543 0.067 RESID 58 (G): N 106.684 106.684 108.669 -1.985 RESID 58 (G): C 174.451 174.451 174.767 -0.316 RESID 58 (G): CA 45.913 45.913 46.523 -0.610 RESID 58 (G): H 8.154 8.154 7.599 0.555 RESID 59 (H): N 116.995 116.995 118.574 -1.579 RESID 59 (H): HA 4.775 4.775 4.279 0.496 RESID 59 (H): C 174.529 174.529 175.220 -0.691 RESID 59 (H): CA 56.140 56.140 57.183 -1.043 RESID 59 (H): CB 28.627 28.627 29.510 -0.883 RESID 59 (H): H 8.106 8.106 8.169 -0.063 RESID 60 (H): N 117.887 117.887 119.324 -1.437 RESID 60 (H): HA 4.846 4.846 4.431 0.415 RESID 60 (H): C 174.247 174.247 174.087 0.160 RESID 60 (H): CA 55.907 55.907 54.440 1.467 RESID 60 (H): CB 29.050 29.050 29.756 -0.707 RESID 60 (H): H 8.425 8.425 7.105 1.320 RESID 61 (H): N 118.329 118.329 124.054 -5.725 RESID 61 (H): HA 4.873 4.873 4.158 0.715 RESID 61 (H): C 174.139 174.139 173.657 0.482 RESID 61 (H): CA 55.794 55.794 54.161 1.633 RESID 61 (H): CB 29.270 29.270 28.402 0.868 RESID 61 (H): H 8.573 8.573 8.222 0.351 RESID 62 (H): N 118.968 118.968 116.855 2.113 RESID 62 (H): HA 4.875 4.875 3.606 1.269 RESID 62 (H): C 173.827 173.827 174.488 -0.661 RESID 62 (H): CA 55.768 55.768 56.646 -0.878 RESID 62 (H): CB 29.268 29.268 27.912 1.356 RESID 62 (H): H 8.662 8.662 6.548 2.114 RESID 63 (H): N 118.949 118.949 119.836 -0.887 RESID 63 (H): HA 4.850 4.850 3.875 0.975 RESID 63 (H): C 173.433 173.433 174.302 -0.869 RESID 63 (H): CA 55.789 55.789 56.755 -0.966 RESID 63 (H): CB 29.462 29.462 28.495 0.967 RESID 63 (H): H 8.518 8.518 8.693 -0.175 N HA C CA CB H RESID 3 (E): 0.863 0.225 0.488 -0.582 -0.948 -0.045 RESID 4 (G): -1.607 ----- -0.283 -0.029 ----- -0.150 RESID 5 (G): -1.056 ----- 0.653 1.304 ----- 0.271 RESID 6 (D): -0.944 0.665 -0.678 -1.759 -1.998 0.310 RESID 7 (F): 3.637 0.657 1.519 -0.558 0.536 -0.330 RESID 8 (D): -2.687 0.234 0.456 0.275 -3.275 0.516 RESID 9 (N): 0.535 0.592 -0.028 -0.838 -0.084 -0.203 RESID 10 (Y): -2.344 0.401 0.482 -0.812 1.452 -0.725 RESID 11 (Y): -2.971 0.585 1.170 -0.221 3.182 -0.257 RESID 12 (G): 3.980 ----- 0.394 -0.036 ----- -0.222 RESID 13 (A): 2.251 -0.005 0.863 0.698 -1.720 -0.120 RESID 14 (D): -3.466 0.193 -2.141 -2.585 -3.384 0.431 RESID 15 (N): 1.529 0.492 -0.486 -1.663 0.240 -0.586 RESID 16 (Q): 6.052 0.057 1.057 0.932 0.681 0.137 RESID 17 (S): -0.560 0.219 -0.734 0.504 0.028 0.450 RESID 18 (E): -1.077 0.402 -0.729 -1.369 -1.516 -0.396 RESID 19 (C): 3.488 0.351 -0.475 -1.558 -0.232 -0.184 RESID 20 (E): 2.587 0.013 -1.479 0.757 -1.272 0.449 RESID 21 (Y): -3.539 0.232 -0.519 -1.528 0.065 -0.629 RESID 22 (T): 3.102 -0.085 0.795 0.400 0.560 0.205 RESID 23 (D): -2.012 0.158 -0.458 -1.079 -4.132 0.062 RESID 24 (W): -1.692 0.553 0.577 -1.911 -0.340 -0.534 RESID 25 (K): 2.608 1.672 0.201 0.135 0.653 0.982 RESID 26 (S): 0.931 0.112 -0.062 -0.187 -0.855 0.130 RESID 27 (S): 0.056 0.035 0.225 1.001 0.897 -0.378 RESID 28 (G): 0.794 ----- 1.369 1.196 ----- 0.344 RESID 29 (A): 0.206 -0.103 1.145 -0.239 -0.057 0.150 RESID 30 (L): 4.806 0.145 -0.463 -0.406 1.063 -0.009 RESID 31 (I): -1.185 0.224 0.044 -2.851 1.853 -0.605 RESID 32 (P): ----- 0.200 -0.570 -0.316 0.358 ----- RESID 33 (A): -3.183 0.253 -0.436 -0.348 -0.384 -0.174 RESID 34 (I): -2.072 0.423 -1.216 -0.935 1.026 -0.096 RESID 35 (Y): -1.460 0.366 -0.186 -1.440 -0.311 0.154 RESID 36 (M): -0.451 0.402 -0.809 0.173 0.106 -0.708 RESID 37 (L): 0.800 0.246 -0.216 0.368 0.270 -0.175 RESID 38 (V): 1.367 -0.106 2.117 2.665 0.723 0.306 RESID 39 (F): -0.597 -0.337 2.998 1.727 -2.430 0.196 RESID 40 (L): 6.621 -0.238 2.899 1.613 -0.265 0.567 RESID 41 (L): 4.657 -0.430 2.329 2.771 -0.742 1.573 RESID 42 (G): 0.027 ----- 1.893 0.699 ----- 0.331 RESID 43 (T): 0.503 -0.203 2.790 3.747 0.445 0.528 RESID 44 (T): -1.780 -0.085 1.160 0.901 -1.109 0.564 RESID 45 (G): -0.535 ----- 0.562 1.662 ----- 0.615 RESID 46 (N): -1.304 -0.018 -0.234 0.325 -1.023 -0.093 RESID 47 (G): -2.321 ----- -1.363 -0.005 ----- -0.157 RESID 48 (L): -1.150 0.432 1.695 0.600 0.225 0.278 RESID 49 (V): 3.000 0.204 0.105 0.442 0.086 0.558 RESID 50 (L): 0.657 0.320 -0.283 0.851 0.235 0.198 RESID 51 (W): -2.462 0.377 0.973 -0.401 -0.272 0.244 RESID 52 (T): -1.037 0.333 -0.959 0.309 0.036 -0.264 RESID 53 (V): 0.599 0.091 1.180 0.600 -0.014 -0.104 RESID 54 (F): 2.171 0.260 1.943 0.197 0.729 0.769 RESID 55 (R): 1.285 -0.136 1.986 1.694 -0.782 0.791 RESID 56 (K): 0.567 -0.005 1.127 1.100 -0.987 0.337 RESID 57 (K): -0.821 -0.084 -0.069 0.222 -0.976 0.067 RESID 58 (G): -1.985 ----- -0.316 -0.610 ----- 0.555 RESID 59 (H): -1.579 0.496 -0.691 -1.043 -0.883 -0.063 RESID 60 (H): -1.437 0.415 0.160 1.467 -0.707 1.320 RESID 61 (H): -5.725 0.715 0.482 1.633 0.868 0.351 RESID 62 (H): 2.113 1.269 -0.661 -0.878 1.356 2.114 RESID 63 (H): -0.887 0.975 -0.869 -0.966 0.967 -0.175 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 61 Average Difference: -0.073 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 66 Average Difference: -0.249 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 62 Average Difference: -0.319 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 62 Average Difference: -0.079 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 54 Average Difference: 0.242 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 61 Average Difference: -0.159 +/- 0.524 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 120.859 1.463 RESID 2 (E): HA 4.678 4.678 4.400 0.278 RESID 2 (E): C 175.160 175.160 175.865 -0.705 RESID 2 (E): CA 56.093 56.093 55.566 0.526 RESID 2 (E): CB 29.175 29.175 29.475 -0.300 RESID 2 (E): H 8.641 8.641 8.096 0.545 RESID 3 (E): N 121.391 121.391 121.524 -0.133 RESID 3 (E): HA 4.630 4.630 4.131 0.499 RESID 3 (E): C 176.097 176.097 176.270 -0.173 RESID 3 (E): CA 56.087 56.087 56.460 -0.373 RESID 3 (E): CB 29.184 29.184 28.084 1.100 RESID 3 (E): H 8.448 8.448 8.257 0.191 RESID 4 (G): N 109.002 109.002 112.290 -3.288 RESID 4 (G): C 174.407 174.407 174.059 0.348 RESID 4 (G): CA 45.445 45.445 45.002 0.443 RESID 4 (G): H 8.333 8.333 8.633 -0.300 RESID 5 (G): N 107.419 107.419 107.847 -0.428 RESID 5 (G): C 173.914 173.914 173.060 0.854 RESID 5 (G): CA 45.490 45.490 45.715 -0.225 RESID 5 (G): H 8.120 8.120 8.025 0.095 RESID 6 (D): N 117.918 117.918 119.039 -1.121 RESID 6 (D): HA 4.906 4.906 4.560 0.346 RESID 6 (D): C 175.114 175.114 174.048 1.066 RESID 6 (D): CA 53.119 53.119 53.517 -0.398 RESID 6 (D): CB 37.959 37.959 41.672 -3.713 RESID 6 (D): H 8.204 8.204 7.273 0.931 RESID 7 (F): N 119.801 119.801 120.817 -1.016 RESID 7 (F): HA 4.710 4.710 4.636 0.074 RESID 7 (F): C 175.789 175.789 175.620 0.169 RESID 7 (F): CA 58.676 58.676 57.834 0.842 RESID 7 (F): CB 39.169 39.169 39.707 -0.538 RESID 7 (F): H 8.072 8.072 8.088 -0.016 RESID 8 (D): N 117.963 117.963 123.697 -5.734 RESID 8 (D): HA 4.777 4.777 4.814 -0.037 RESID 8 (D): C 174.919 174.919 175.394 -0.475 RESID 8 (D): CA 53.580 53.580 53.346 0.234 RESID 8 (D): CB 37.723 37.723 40.982 -3.259 RESID 8 (D): H 8.184 8.184 8.758 -0.574 RESID 9 (N): N 117.736 117.736 118.337 -0.601 RESID 9 (N): HA 4.790 4.790 4.586 0.204 RESID 9 (N): C 174.974 174.974 176.103 -1.129 RESID 9 (N): CA 53.736 53.736 53.961 -0.225 RESID 9 (N): CB 38.570 38.570 38.929 -0.360 RESID 9 (N): H 8.080 8.080 7.969 0.111 RESID 10 (Y): N 119.580 119.580 119.027 0.553 RESID 10 (Y): HA 4.626 4.626 4.189 0.437 RESID 10 (Y): C 175.935 175.935 174.649 1.286 RESID 10 (Y): CA 58.779 58.779 59.053 -0.274 RESID 10 (Y): CB 38.514 38.514 37.891 0.623 RESID 10 (Y): H 7.869 7.869 8.628 -0.759 RESID 11 (Y): N 120.254 120.254 123.395 -3.141 RESID 11 (Y): HA 4.619 4.619 4.321 0.298 RESID 11 (Y): C 176.666 176.666 175.016 1.650 RESID 11 (Y): CA 58.856 58.856 58.773 0.083 RESID 11 (Y): CB 38.488 38.488 37.321 1.167 RESID 11 (Y): H 7.906 7.906 8.560 -0.654 RESID 12 (G): N 108.226 108.226 105.056 3.170 RESID 12 (G): C 174.314 174.314 173.170 1.144 RESID 12 (G): CA 45.780 45.780 45.963 -0.183 RESID 12 (G): H 7.817 7.817 8.160 -0.343 RESID 13 (A): N 122.970 122.970 122.270 0.700 RESID 13 (A): HA 4.470 4.470 4.434 0.036 RESID 13 (A): C 178.137 178.137 176.838 1.299 RESID 13 (A): CA 53.450 53.450 53.634 -0.184 RESID 13 (A): CB 18.683 18.683 19.324 -0.641 RESID 13 (A): H 7.913 7.913 8.211 -0.298 RESID 14 (D): N 116.374 116.374 118.985 -2.611 RESID 14 (D): HA 4.875 4.875 4.775 0.100 RESID 14 (D): C 175.450 175.450 176.600 -1.150 RESID 14 (D): CA 53.640 53.640 54.420 -0.780 RESID 14 (D): CB 37.862 37.862 40.635 -2.773 RESID 14 (D): H 8.348 8.348 8.252 0.096 RESID 15 (N): N 118.423 118.423 116.842 1.581 RESID 15 (N): HA 4.870 4.870 4.589 0.281 RESID 15 (N): C 176.054 176.054 176.308 -0.254 RESID 15 (N): CA 54.428 54.428 55.756 -1.328 RESID 15 (N): CB 38.682 38.682 38.369 0.313 RESID 15 (N): H 8.272 8.272 8.296 -0.024 RESID 16 (Q): N 120.129 120.129 114.685 5.444 RESID 16 (Q): HA 4.416 4.416 4.380 0.036 RESID 16 (Q): C 177.337 177.337 175.390 1.947 RESID 16 (Q): CA 58.256 58.256 56.964 1.292 RESID 16 (Q): CB 28.784 28.784 27.681 1.103 RESID 16 (Q): H 8.481 8.481 8.169 0.312 RESID 17 (S): N 115.051 115.051 116.329 -1.278 RESID 17 (S): HA 4.505 4.505 4.412 0.093 RESID 17 (S): C 175.596 175.596 175.772 -0.176 RESID 17 (S): CA 60.767 60.767 59.232 1.535 RESID 17 (S): CB 63.325 63.325 64.682 -1.357 RESID 17 (S): H 8.380 8.380 7.818 0.562 RESID 18 (E): N 120.901 120.901 122.373 -1.472 RESID 18 (E): HA 4.459 4.459 4.045 0.414 RESID 18 (E): C 177.867 177.867 177.573 0.294 RESID 18 (E): CA 58.223 58.223 59.100 -0.877 RESID 18 (E): CB 28.065 28.065 29.320 -1.254 RESID 18 (E): H 8.233 8.233 8.810 -0.577 RESID 19 (C): N 118.899 118.899 117.886 1.013 RESID 19 (C): HA 4.476 4.476 4.457 0.019 RESID 19 (C): C 175.896 175.896 176.018 -0.122 RESID 19 (C): CA 61.262 61.262 60.631 0.631 RESID 19 (C): CB 27.059 27.059 28.257 -1.198 RESID 19 (C): H 8.245 8.245 7.927 0.318 RESID 20 (E): N 120.324 120.324 119.445 0.879 RESID 20 (E): HA 4.327 4.327 4.370 -0.043 RESID 20 (E): C 177.163 177.163 177.578 -0.415 RESID 20 (E): CA 58.372 58.372 56.551 1.821 RESID 20 (E): CB 28.044 28.044 28.444 -0.400 RESID 20 (E): H 8.299 8.299 8.114 0.185 RESID 21 (Y): N 118.601 118.601 121.907 -3.306 RESID 21 (Y): HA 4.605 4.605 4.248 0.357 RESID 21 (Y): C 177.166 177.166 177.129 0.037 RESID 21 (Y): CA 60.406 60.406 62.216 -1.810 RESID 21 (Y): CB 38.478 38.478 38.387 0.091 RESID 21 (Y): H 8.165 8.165 8.475 -0.310 RESID 22 (T): N 112.362 112.362 108.941 3.421 RESID 22 (T): HA 4.203 4.203 4.263 -0.060 RESID 22 (T): C 176.226 176.226 175.128 1.098 RESID 22 (T): CA 64.825 64.825 64.510 0.315 RESID 22 (T): CB 69.471 69.471 68.829 0.642 RESID 22 (T): H 8.063 8.063 8.074 -0.011 RESID 23 (D): N 121.414 121.414 121.376 0.038 RESID 23 (D): HA 4.743 4.743 4.768 -0.025 RESID 23 (D): C 176.664 176.664 177.833 -1.169 RESID 23 (D): CA 55.159 55.159 56.183 -1.024 RESID 23 (D): CB 37.475 37.475 42.276 -4.801 RESID 23 (D): H 8.355 8.355 8.131 0.224 RESID 24 (W): N 121.858 121.858 122.671 -0.813 RESID 24 (W): HA 4.640 4.640 4.148 0.492 RESID 24 (W): C 178.311 178.311 177.567 0.744 RESID 24 (W): CA 59.644 59.644 60.635 -0.991 RESID 24 (W): CB 28.743 28.743 29.099 -0.355 RESID 24 (W): H 8.363 8.363 8.862 -0.499 RESID 25 (K): N 120.099 120.099 117.516 2.583 RESID 25 (K): HA 4.076 4.076 2.164 1.912 RESID 25 (K): C 177.946 177.946 177.896 0.050 RESID 25 (K): CA 58.134 58.134 58.175 -0.042 RESID 25 (K): CB 32.270 32.270 31.724 0.546 RESID 25 (K): H 8.291 8.291 7.632 0.659 RESID 26 (S): N 113.558 113.558 113.520 0.038 RESID 26 (S): HA 4.541 4.541 4.407 0.134 RESID 26 (S): C 175.212 175.212 174.937 0.275 RESID 26 (S): CA 59.813 59.813 60.462 -0.649 RESID 26 (S): CB 63.672 63.672 64.751 -1.079 RESID 26 (S): H 8.088 8.088 8.032 0.056 RESID 27 (S): N 116.456 116.456 117.549 -1.093 RESID 27 (S): HA 4.534 4.534 4.552 -0.018 RESID 27 (S): C 175.216 175.216 174.634 0.582 RESID 27 (S): CA 60.042 60.042 58.502 1.540 RESID 27 (S): CB 63.782 63.782 62.986 0.796 RESID 27 (S): H 8.025 8.025 8.384 -0.359 RESID 28 (G): N 108.769 108.769 108.484 0.285 RESID 28 (G): C 174.198 174.198 173.213 0.985 RESID 28 (G): CA 45.875 45.875 45.126 0.749 RESID 28 (G): H 8.051 8.051 7.458 0.593 RESID 29 (A): N 121.719 121.719 122.612 -0.893 RESID 29 (A): HA 4.411 4.411 4.429 -0.018 RESID 29 (A): C 177.554 177.554 176.779 0.775 RESID 29 (A): CA 53.085 53.085 53.118 -0.033 RESID 29 (A): CB 18.774 18.774 18.348 0.426 RESID 29 (A): H 7.749 7.749 7.720 0.029 RESID 30 (L): N 118.220 118.220 112.013 6.207 RESID 30 (L): HA 4.546 4.546 4.305 0.241 RESID 30 (L): C 176.978 176.978 176.789 0.189 RESID 30 (L): CA 55.667 55.667 56.269 -0.602 RESID 30 (L): CB 42.756 42.756 41.492 1.264 RESID 30 (L): H 7.660 7.660 7.625 0.035 RESID 31 (I): N 118.934 118.934 121.220 -2.286 RESID 31 (I): HA 4.385 4.385 4.210 0.175 RESID 31 (I): C 175.025 175.025 174.976 0.049 RESID 31 (I): CA 62.676 62.676 64.392 -1.716 RESID 31 (I): CB 37.571 37.571 35.181 2.390 RESID 31 (I): H 7.446 7.446 8.205 -0.759 RESID 32 (P): HA 4.479 4.479 4.314 0.165 RESID 32 (P): C 177.601 177.601 177.925 -0.324 RESID 32 (P): CA 65.320 65.320 65.567 -0.247 RESID 32 (P): CB 31.235 31.235 30.639 0.596 RESID 33 (A): N 118.822 118.822 121.792 -2.970 RESID 33 (A): HA 4.367 4.367 4.102 0.265 RESID 33 (A): C 179.269 179.269 179.515 -0.246 RESID 33 (A): CA 54.817 54.817 55.060 -0.243 RESID 33 (A): CB 17.892 17.892 18.322 -0.430 RESID 33 (A): H 7.293 7.293 7.400 -0.107 RESID 34 (I): N 116.953 116.953 119.696 -2.743 RESID 34 (I): HA 4.090 4.090 3.607 0.483 RESID 34 (I): C 177.061 177.061 177.839 -0.778 RESID 34 (I): CA 63.985 63.985 65.318 -1.333 RESID 34 (I): CB 38.119 38.119 37.984 0.135 RESID 34 (I): H 7.766 7.766 7.897 -0.131 RESID 35 (Y): N 118.432 118.432 119.429 -0.997 RESID 35 (Y): HA 4.368 4.368 3.966 0.402 RESID 35 (Y): C 178.052 178.052 178.330 -0.278 RESID 35 (Y): CA 61.122 61.122 62.416 -1.294 RESID 35 (Y): CB 37.936 37.936 38.284 -0.348 RESID 35 (Y): H 7.988 7.988 7.910 0.078 RESID 36 (M): N 117.042 117.042 117.304 -0.262 RESID 36 (M): HA 4.534 4.534 4.221 0.313 RESID 36 (M): C 177.734 177.734 178.686 -0.952 RESID 36 (M): CA 58.272 58.272 57.632 0.640 RESID 36 (M): CB 31.979 31.979 32.065 -0.086 RESID 36 (M): H 7.934 7.934 8.080 -0.146 RESID 37 (L): N 120.539 120.539 121.078 -0.539 RESID 37 (L): HA 4.343 4.343 4.053 0.290 RESID 37 (L): C 178.746 178.746 178.870 -0.124 RESID 37 (L): CA 58.712 58.712 58.304 0.408 RESID 37 (L): CB 42.038 42.038 41.964 0.074 RESID 37 (L): H 8.013 8.013 8.290 -0.277 RESID 38 (V): N 117.729 117.729 115.861 1.868 RESID 38 (V): HA 3.777 3.777 3.880 -0.103 RESID 38 (V): C 179.009 179.009 177.864 1.145 RESID 38 (V): CA 67.199 67.199 65.536 1.663 RESID 38 (V): CB 31.665 31.665 31.776 -0.111 RESID 38 (V): H 8.360 8.360 8.540 -0.180 RESID 39 (F): N 120.549 120.549 122.633 -2.084 RESID 39 (F): HA 4.425 4.425 4.282 0.143 RESID 39 (F): C 179.129 179.129 176.369 2.760 RESID 39 (F): CA 61.522 61.522 62.082 -0.560 RESID 39 (F): CB 39.103 39.103 39.787 -0.684 RESID 39 (F): H 8.225 8.225 7.617 0.608 RESID 40 (L): N 122.778 122.778 117.148 5.630 RESID 40 (L): HA 4.167 4.167 4.173 -0.006 RESID 40 (L): C 180.673 180.673 177.732 2.941 RESID 40 (L): CA 58.638 58.638 57.664 0.974 RESID 40 (L): CB 42.164 42.164 41.316 0.848 RESID 40 (L): H 8.874 8.874 8.526 0.348 RESID 41 (L): N 122.144 122.144 119.984 2.160 RESID 41 (L): HA 4.236 4.236 4.234 0.002 RESID 41 (L): C 180.709 180.709 178.966 1.743 RESID 41 (L): CA 58.470 58.470 57.074 1.396 RESID 41 (L): CB 41.778 41.778 42.032 -0.254 RESID 41 (L): H 9.193 9.193 7.377 1.816 RESID 42 (G): N 107.124 107.124 106.261 0.863 RESID 42 (G): C 176.537 176.537 175.790 0.747 RESID 42 (G): CA 46.733 46.733 47.162 -0.429 RESID 42 (G): H 8.755 8.755 7.659 1.096 RESID 43 (T): N 113.411 113.411 115.577 -2.166 RESID 43 (T): HA 4.299 4.299 3.864 0.435 RESID 43 (T): C 176.797 176.797 175.234 1.563 RESID 43 (T): CA 64.990 64.990 66.093 -1.103 RESID 43 (T): CB 69.731 69.731 68.287 1.444 RESID 43 (T): H 8.179 8.179 7.867 0.312 RESID 44 (T): N 114.667 114.667 113.728 0.939 RESID 44 (T): HA 4.366 4.366 4.378 -0.012 RESID 44 (T): C 176.375 176.375 175.020 1.355 RESID 44 (T): CA 64.833 64.833 64.265 0.568 RESID 44 (T): CB 69.988 69.988 69.665 0.323 RESID 44 (T): H 8.026 8.026 7.101 0.925 RESID 45 (G): N 109.336 109.336 107.698 1.638 RESID 45 (G): C 174.924 174.924 174.126 0.798 RESID 45 (G): CA 46.727 46.727 44.794 1.933 RESID 45 (G): H 8.261 8.261 7.949 0.312 RESID 46 (N): N 117.547 117.547 117.928 -0.381 RESID 46 (N): HA 4.739 4.739 4.916 -0.177 RESID 46 (N): C 176.815 176.815 176.692 0.123 RESID 46 (N): CA 55.350 55.350 53.825 1.525 RESID 46 (N): CB 38.493 38.493 39.213 -0.720 RESID 46 (N): H 8.083 8.083 8.358 -0.275 RESID 47 (G): N 106.960 106.960 109.400 -2.440 RESID 47 (G): C 175.001 175.001 175.834 -0.833 RESID 47 (G): CA 46.987 46.987 47.232 -0.245 RESID 47 (G): H 8.318 8.318 7.741 0.577 RESID 48 (L): N 120.991 120.991 122.797 -1.806 RESID 48 (L): HA 4.489 4.489 4.013 0.476 RESID 48 (L): C 180.375 180.375 178.592 1.783 RESID 48 (L): CA 58.248 58.248 57.880 0.368 RESID 48 (L): CB 42.047 42.047 41.644 0.403 RESID 48 (L): H 7.999 7.999 7.637 0.362 RESID 49 (V): N 121.040 121.040 118.451 2.589 RESID 49 (V): HA 3.833 3.833 3.754 0.079 RESID 49 (V): C 178.016 178.016 178.141 -0.125 RESID 49 (V): CA 67.217 67.217 66.924 0.293 RESID 49 (V): CB 31.940 31.940 31.456 0.484 RESID 49 (V): H 7.989 7.989 7.704 0.285 RESID 50 (L): N 119.986 119.986 118.983 1.003 RESID 50 (L): HA 4.197 4.197 4.026 0.171 RESID 50 (L): C 178.823 178.823 179.697 -0.874 RESID 50 (L): CA 58.690 58.690 57.822 0.869 RESID 50 (L): CB 41.665 41.665 41.346 0.319 RESID 50 (L): H 7.926 7.926 7.827 0.099 RESID 51 (W): N 117.842 117.842 121.556 -3.714 RESID 51 (W): HA 4.687 4.687 4.406 0.281 RESID 51 (W): C 178.729 178.729 177.699 1.030 RESID 51 (W): CA 60.380 60.380 61.287 -0.907 RESID 51 (W): CB 29.541 29.541 29.920 -0.379 RESID 51 (W): H 8.525 8.525 8.679 -0.154 RESID 52 (T): N 114.722 114.722 116.587 -1.865 RESID 52 (T): HA 4.007 4.007 3.739 0.268 RESID 52 (T): C 176.228 176.228 177.058 -0.830 RESID 52 (T): CA 67.517 67.517 67.214 0.303 RESID 52 (T): CB 69.051 69.051 69.089 -0.038 RESID 52 (T): H 8.248 8.248 8.337 -0.089 RESID 53 (V): N 123.008 123.008 122.071 0.937 RESID 53 (V): HA 3.748 3.748 3.589 0.159 RESID 53 (V): C 178.474 178.474 177.072 1.402 RESID 53 (V): CA 67.455 67.455 67.163 0.292 RESID 53 (V): CB 31.840 31.840 31.363 0.477 RESID 53 (V): H 8.634 8.634 8.698 -0.064 RESID 54 (F): N 119.554 119.554 118.339 1.215 RESID 54 (F): HA 4.410 4.410 4.065 0.345 RESID 54 (F): C 179.173 179.173 176.866 2.307 RESID 54 (F): CA 61.087 61.087 61.735 -0.648 RESID 54 (F): CB 38.790 38.790 38.734 0.056 RESID 54 (F): H 8.860 8.860 7.644 1.216 RESID 55 (R): N 118.355 118.355 116.554 1.801 RESID 55 (R): HA 4.120 4.120 4.207 -0.087 RESID 55 (R): C 178.719 178.719 176.594 2.125 RESID 55 (R): CA 58.976 58.976 57.189 1.787 RESID 55 (R): CB 30.078 30.078 30.500 -0.422 RESID 55 (R): H 8.296 8.296 7.785 0.511 RESID 56 (K): N 119.698 119.698 119.097 0.601 RESID 56 (K): HA 4.293 4.293 4.356 -0.063 RESID 56 (K): C 178.742 178.742 177.464 1.278 RESID 56 (K): CA 59.051 59.051 57.442 1.609 RESID 56 (K): CB 32.771 32.771 34.056 -1.285 RESID 56 (K): H 8.377 8.377 8.070 0.307 RESID 57 (K): N 119.104 119.104 119.004 0.100 RESID 57 (K): HA 4.345 4.345 4.420 -0.075 RESID 57 (K): C 178.311 178.311 178.875 -0.564 RESID 57 (K): CA 58.132 58.132 56.786 1.346 RESID 57 (K): CB 32.690 32.690 32.565 0.125 RESID 57 (K): H 8.610 8.610 8.462 0.148 RESID 58 (G): N 106.684 106.684 108.939 -2.255 RESID 58 (G): C 174.451 174.451 175.314 -0.863 RESID 58 (G): CA 45.913 45.913 46.158 -0.246 RESID 58 (G): H 8.154 8.154 7.542 0.612 RESID 59 (H): N 116.995 116.995 119.540 -2.545 RESID 59 (H): HA 4.775 4.775 4.379 0.396 RESID 59 (H): C 174.529 174.529 175.451 -0.922 RESID 59 (H): CA 56.140 56.140 58.560 -2.420 RESID 59 (H): CB 28.627 28.627 29.765 -1.138 RESID 59 (H): H 8.106 8.106 8.397 -0.291 RESID 60 (H): N 117.887 117.887 118.224 -0.337 RESID 60 (H): HA 4.846 4.846 4.741 0.105 RESID 60 (H): C 174.247 174.247 174.469 -0.222 RESID 60 (H): CA 55.907 55.907 55.797 0.110 RESID 60 (H): CB 29.050 29.050 28.388 0.662 RESID 60 (H): H 8.425 8.425 7.585 0.840 RESID 61 (H): N 118.329 118.329 121.076 -2.747 RESID 61 (H): HA 4.873 4.873 4.592 0.281 RESID 61 (H): C 174.139 174.139 174.265 -0.126 RESID 61 (H): CA 55.794 55.794 55.837 -0.042 RESID 61 (H): CB 29.270 29.270 30.904 -1.634 RESID 61 (H): H 8.573 8.573 7.734 0.839 RESID 62 (H): N 118.968 118.968 119.634 -0.666 RESID 62 (H): HA 4.875 4.875 4.179 0.696 RESID 62 (H): C 173.827 173.827 174.373 -0.546 RESID 62 (H): CA 55.768 55.768 56.559 -0.790 RESID 62 (H): CB 29.268 29.268 28.688 0.581 RESID 62 (H): H 8.662 8.662 8.067 0.595 RESID 63 (H): N 118.949 118.949 121.844 -2.895 RESID 63 (H): HA 4.850 4.850 4.162 0.688 RESID 63 (H): C 173.433 173.433 174.156 -0.723 RESID 63 (H): CA 55.789 55.789 56.846 -1.057 RESID 63 (H): CB 29.462 29.462 28.738 0.725 RESID 63 (H): H 8.518 8.518 8.898 -0.380 N HA C CA CB H RESID 3 (E): -0.133 0.499 -0.173 -0.373 1.100 0.191 RESID 4 (G): -3.288 ----- 0.348 0.443 ----- -0.300 RESID 5 (G): -0.428 ----- 0.854 -0.225 ----- 0.095 RESID 6 (D): -1.121 0.346 1.066 -0.398 -3.713 0.931 RESID 7 (F): -1.016 0.074 0.169 0.842 -0.538 -0.016 RESID 8 (D): -5.734 -0.037 -0.475 0.234 -3.259 -0.574 RESID 9 (N): -0.601 0.204 -1.129 -0.225 -0.360 0.111 RESID 10 (Y): 0.553 0.437 1.286 -0.274 0.623 -0.759 RESID 11 (Y): -3.141 0.298 1.650 0.083 1.167 -0.654 RESID 12 (G): 3.170 ----- 1.144 -0.183 ----- -0.343 RESID 13 (A): 0.700 0.036 1.299 -0.184 -0.641 -0.298 RESID 14 (D): -2.611 0.100 -1.150 -0.780 -2.773 0.096 RESID 15 (N): 1.581 0.281 -0.254 -1.328 0.313 -0.024 RESID 16 (Q): 5.444 0.036 1.947 1.292 1.103 0.312 RESID 17 (S): -1.278 0.093 -0.176 1.535 -1.357 0.562 RESID 18 (E): -1.472 0.414 0.294 -0.877 -1.254 -0.577 RESID 19 (C): 1.013 0.019 -0.122 0.631 -1.198 0.318 RESID 20 (E): 0.879 -0.043 -0.415 1.821 -0.400 0.185 RESID 21 (Y): -3.306 0.357 0.037 -1.810 0.091 -0.310 RESID 22 (T): 3.421 -0.060 1.098 0.315 0.642 -0.011 RESID 23 (D): 0.038 -0.025 -1.169 -1.024 -4.801 0.224 RESID 24 (W): -0.813 0.492 0.744 -0.991 -0.355 -0.499 RESID 25 (K): 2.583 1.912 0.050 -0.042 0.546 0.659 RESID 26 (S): 0.038 0.134 0.275 -0.649 -1.079 0.056 RESID 27 (S): -1.093 -0.018 0.582 1.540 0.796 -0.359 RESID 28 (G): 0.285 ----- 0.985 0.749 ----- 0.593 RESID 29 (A): -0.893 -0.018 0.775 -0.033 0.426 0.029 RESID 30 (L): 6.207 0.241 0.189 -0.602 1.264 0.035 RESID 31 (I): -2.286 0.175 0.049 -1.716 2.390 -0.759 RESID 32 (P): ----- 0.165 -0.324 -0.247 0.596 ----- RESID 33 (A): -2.970 0.265 -0.246 -0.243 -0.430 -0.107 RESID 34 (I): -2.743 0.483 -0.778 -1.333 0.135 -0.131 RESID 35 (Y): -0.997 0.402 -0.278 -1.294 -0.348 0.078 RESID 36 (M): -0.262 0.313 -0.952 0.640 -0.086 -0.146 RESID 37 (L): -0.539 0.290 -0.124 0.408 0.074 -0.277 RESID 38 (V): 1.868 -0.103 1.145 1.663 -0.111 -0.180 RESID 39 (F): -2.084 0.143 2.760 -0.560 -0.684 0.608 RESID 40 (L): 5.630 -0.006 2.941 0.974 0.848 0.348 RESID 41 (L): 2.160 0.002 1.743 1.396 -0.254 1.816 RESID 42 (G): 0.863 ----- 0.747 -0.429 ----- 1.096 RESID 43 (T): -2.166 0.435 1.563 -1.103 1.444 0.312 RESID 44 (T): 0.939 -0.012 1.355 0.568 0.323 0.925 RESID 45 (G): 1.638 ----- 0.798 1.933 ----- 0.312 RESID 46 (N): -0.381 -0.177 0.123 1.525 -0.720 -0.275 RESID 47 (G): -2.440 ----- -0.833 -0.245 ----- 0.577 RESID 48 (L): -1.806 0.476 1.783 0.368 0.403 0.362 RESID 49 (V): 2.589 0.079 -0.125 0.293 0.484 0.285 RESID 50 (L): 1.003 0.171 -0.874 0.869 0.319 0.099 RESID 51 (W): -3.714 0.281 1.030 -0.907 -0.379 -0.154 RESID 52 (T): -1.865 0.268 -0.830 0.303 -0.038 -0.089 RESID 53 (V): 0.937 0.159 1.402 0.292 0.477 -0.064 RESID 54 (F): 1.215 0.345 2.307 -0.648 0.056 1.216 RESID 55 (R): 1.801 -0.087 2.125 1.787 -0.422 0.511 RESID 56 (K): 0.601 -0.063 1.278 1.609 -1.285 0.307 RESID 57 (K): 0.100 -0.075 -0.564 1.346 0.125 0.148 RESID 58 (G): -2.255 ----- -0.863 -0.246 ----- 0.612 RESID 59 (H): -2.545 0.396 -0.922 -2.420 -1.138 -0.291 RESID 60 (H): -0.337 0.105 -0.222 0.110 0.662 0.840 RESID 61 (H): -2.747 0.281 -0.126 -0.042 -1.634 0.839 RESID 62 (H): -0.666 0.696 -0.546 -0.790 0.581 0.595 RESID 63 (H): -2.895 0.688 -0.723 -1.057 0.725 -0.380 DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 61 Average Difference: 0.228 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 66 Average Difference: -0.218 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 62 Average Difference: -0.368 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 62 Average Difference: -0.045 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 54 Average Difference: 0.219 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 61 Average Difference: -0.152 +/- 0.505 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 118.478 3.844 RESID 2 (E): HA 4.678 4.678 4.333 0.345 RESID 2 (E): C 175.160 175.160 174.803 0.357 RESID 2 (E): CA 56.093 56.093 56.403 -0.310 RESID 2 (E): CB 29.175 29.175 29.425 -0.250 RESID 2 (E): H 8.641 8.641 7.774 0.867 RESID 3 (E): N 121.391 121.391 122.158 -0.767 RESID 3 (E): HA 4.630 4.630 4.610 0.020 RESID 3 (E): C 176.097 176.097 175.407 0.690 RESID 3 (E): CA 56.087 56.087 55.910 0.177 RESID 3 (E): CB 29.184 29.184 31.570 -2.386 RESID 3 (E): H 8.448 8.448 8.154 0.294 RESID 4 (G): N 109.002 109.002 108.821 0.181 RESID 4 (G): C 174.407 174.407 173.627 0.780 RESID 4 (G): CA 45.445 45.445 44.182 1.263 RESID 4 (G): H 8.333 8.333 7.978 0.355 RESID 5 (G): N 107.419 107.419 108.991 -1.572 RESID 5 (G): C 173.914 173.914 174.983 -1.069 RESID 5 (G): CA 45.490 45.490 45.547 -0.057 RESID 5 (G): H 8.120 8.120 8.445 -0.325 RESID 6 (D): N 117.918 117.918 118.650 -0.732 RESID 6 (D): HA 4.906 4.906 4.351 0.555 RESID 6 (D): C 175.114 175.114 175.381 -0.267 RESID 6 (D): CA 53.119 53.119 54.217 -1.098 RESID 6 (D): CB 37.959 37.959 39.445 -1.486 RESID 6 (D): H 8.204 8.204 8.476 -0.272 RESID 7 (F): N 119.801 119.801 115.700 4.101 RESID 7 (F): HA 4.710 4.710 4.628 0.082 RESID 7 (F): C 175.789 175.789 174.332 1.457 RESID 7 (F): CA 58.676 58.676 57.427 1.249 RESID 7 (F): CB 39.169 39.169 39.313 -0.144 RESID 7 (F): H 8.072 8.072 7.996 0.076 RESID 8 (D): N 117.963 117.963 125.220 -7.257 RESID 8 (D): HA 4.777 4.777 4.222 0.555 RESID 8 (D): C 174.919 174.919 175.767 -0.848 RESID 8 (D): CA 53.580 53.580 54.340 -0.760 RESID 8 (D): CB 37.723 37.723 42.934 -5.211 RESID 8 (D): H 8.184 8.184 8.639 -0.455 RESID 9 (N): N 117.736 117.736 117.382 0.354 RESID 9 (N): HA 4.790 4.790 4.133 0.657 RESID 9 (N): C 174.974 174.974 174.860 0.114 RESID 9 (N): CA 53.736 53.736 54.774 -1.038 RESID 9 (N): CB 38.570 38.570 36.376 2.194 RESID 9 (N): H 8.080 8.080 8.441 -0.361 RESID 10 (Y): N 119.580 119.580 118.094 1.486 RESID 10 (Y): HA 4.626 4.626 4.158 0.468 RESID 10 (Y): C 175.935 175.935 175.963 -0.028 RESID 10 (Y): CA 58.779 58.779 58.372 0.407 RESID 10 (Y): CB 38.514 38.514 37.843 0.671 RESID 10 (Y): H 7.869 7.869 7.994 -0.125 RESID 11 (Y): N 120.254 120.254 123.458 -3.204 RESID 11 (Y): HA 4.619 4.619 4.099 0.520 RESID 11 (Y): C 176.666 176.666 174.858 1.808 RESID 11 (Y): CA 58.856 58.856 58.945 -0.089 RESID 11 (Y): CB 38.488 38.488 37.294 1.194 RESID 11 (Y): H 7.906 7.906 8.988 -1.082 RESID 12 (G): N 108.226 108.226 103.884 4.342 RESID 12 (G): C 174.314 174.314 172.873 1.441 RESID 12 (G): CA 45.780 45.780 45.731 0.049 RESID 12 (G): H 7.817 7.817 7.845 -0.028 RESID 13 (A): N 122.970 122.970 122.923 0.047 RESID 13 (A): HA 4.470 4.470 4.367 0.103 RESID 13 (A): C 178.137 178.137 176.814 1.323 RESID 13 (A): CA 53.450 53.450 52.848 0.602 RESID 13 (A): CB 18.683 18.683 20.122 -1.439 RESID 13 (A): H 7.913 7.913 7.632 0.281 RESID 14 (D): N 116.374 116.374 118.025 -1.651 RESID 14 (D): HA 4.875 4.875 4.468 0.407 RESID 14 (D): C 175.450 175.450 177.402 -1.952 RESID 14 (D): CA 53.640 53.640 55.304 -1.664 RESID 14 (D): CB 37.862 37.862 40.737 -2.875 RESID 14 (D): H 8.348 8.348 8.373 -0.025 RESID 15 (N): N 118.423 118.423 118.943 -0.520 RESID 15 (N): HA 4.870 4.870 4.328 0.542 RESID 15 (N): C 176.054 176.054 176.578 -0.524 RESID 15 (N): CA 54.428 54.428 56.048 -1.620 RESID 15 (N): CB 38.682 38.682 38.230 0.452 RESID 15 (N): H 8.272 8.272 8.663 -0.391 RESID 16 (Q): N 120.129 120.129 116.921 3.208 RESID 16 (Q): HA 4.416 4.416 4.312 0.104 RESID 16 (Q): C 177.337 177.337 177.423 -0.086 RESID 16 (Q): CA 58.256 58.256 57.951 0.305 RESID 16 (Q): CB 28.784 28.784 28.299 0.485 RESID 16 (Q): H 8.481 8.481 8.287 0.194 RESID 17 (S): N 115.051 115.051 115.994 -0.943 RESID 17 (S): HA 4.505 4.505 4.316 0.189 RESID 17 (S): C 175.596 175.596 176.191 -0.595 RESID 17 (S): CA 60.767 60.767 60.263 0.504 RESID 17 (S): CB 63.325 63.325 62.981 0.344 RESID 17 (S): H 8.380 8.380 7.854 0.526 RESID 18 (E): N 120.901 120.901 121.830 -0.929 RESID 18 (E): HA 4.459 4.459 3.990 0.469 RESID 18 (E): C 177.867 177.867 178.407 -0.540 RESID 18 (E): CA 58.223 58.223 59.384 -1.161 RESID 18 (E): CB 28.065 28.065 29.769 -1.704 RESID 18 (E): H 8.233 8.233 8.457 -0.224 RESID 19 (C): N 118.899 118.899 117.254 1.645 RESID 19 (C): HA 4.476 4.476 4.221 0.255 RESID 19 (C): C 175.896 175.896 175.589 0.307 RESID 19 (C): CA 61.262 61.262 61.862 -0.600 RESID 19 (C): CB 27.059 27.059 26.941 0.118 RESID 19 (C): H 8.245 8.245 8.572 -0.327 RESID 20 (E): N 120.324 120.324 117.603 2.721 RESID 20 (E): HA 4.327 4.327 4.488 -0.161 RESID 20 (E): C 177.163 177.163 175.981 1.182 RESID 20 (E): CA 58.372 58.372 55.719 2.653 RESID 20 (E): CB 28.044 28.044 28.777 -0.733 RESID 20 (E): H 8.299 8.299 7.610 0.689 RESID 21 (Y): N 118.601 118.601 123.389 -4.788 RESID 21 (Y): HA 4.605 4.605 4.683 -0.078 RESID 21 (Y): C 177.166 177.166 176.157 1.009 RESID 21 (Y): CA 60.406 60.406 61.585 -1.179 RESID 21 (Y): CB 38.478 38.478 40.202 -1.724 RESID 21 (Y): H 8.165 8.165 8.767 -0.602 RESID 22 (T): N 112.362 112.362 112.453 -0.091 RESID 22 (T): HA 4.203 4.203 4.240 -0.037 RESID 22 (T): C 176.226 176.226 175.477 0.749 RESID 22 (T): CA 64.825 64.825 65.090 -0.265 RESID 22 (T): CB 69.471 69.471 68.371 1.100 RESID 22 (T): H 8.063 8.063 8.187 -0.124 RESID 23 (D): N 121.414 121.414 121.062 0.352 RESID 23 (D): HA 4.743 4.743 4.655 0.088 RESID 23 (D): C 176.664 176.664 176.822 -0.158 RESID 23 (D): CA 55.159 55.159 56.174 -1.015 RESID 23 (D): CB 37.475 37.475 41.312 -3.837 RESID 23 (D): H 8.355 8.355 7.896 0.459 RESID 24 (W): N 121.858 121.858 122.968 -1.110 RESID 24 (W): HA 4.640 4.640 4.035 0.605 RESID 24 (W): C 178.311 178.311 177.537 0.774 RESID 24 (W): CA 59.644 59.644 60.770 -1.126 RESID 24 (W): CB 28.743 28.743 29.143 -0.400 RESID 24 (W): H 8.363 8.363 7.633 0.730 RESID 25 (K): N 120.099 120.099 117.165 2.934 RESID 25 (K): HA 4.076 4.076 2.418 1.658 RESID 25 (K): C 177.946 177.946 178.125 -0.179 RESID 25 (K): CA 58.134 58.134 58.190 -0.056 RESID 25 (K): CB 32.270 32.270 31.698 0.572 RESID 25 (K): H 8.291 8.291 7.157 1.134 RESID 26 (S): N 113.558 113.558 109.912 3.646 RESID 26 (S): HA 4.541 4.541 4.390 0.151 RESID 26 (S): C 175.212 175.212 174.989 0.223 RESID 26 (S): CA 59.813 59.813 58.636 1.177 RESID 26 (S): CB 63.672 63.672 64.123 -0.451 RESID 26 (S): H 8.088 8.088 8.041 0.047 RESID 27 (S): N 116.456 116.456 116.542 -0.086 RESID 27 (S): HA 4.534 4.534 4.664 -0.130 RESID 27 (S): C 175.216 175.216 175.137 0.079 RESID 27 (S): CA 60.042 60.042 58.834 1.208 RESID 27 (S): CB 63.782 63.782 63.951 -0.169 RESID 27 (S): H 8.025 8.025 8.309 -0.284 RESID 28 (G): N 108.769 108.769 109.494 -0.725 RESID 28 (G): C 174.198 174.198 174.014 0.184 RESID 28 (G): CA 45.875 45.875 45.259 0.616 RESID 28 (G): H 8.051 8.051 7.847 0.204 RESID 29 (A): N 121.719 121.719 123.244 -1.525 RESID 29 (A): HA 4.411 4.411 4.477 -0.066 RESID 29 (A): C 177.554 177.554 176.611 0.943 RESID 29 (A): CA 53.085 53.085 52.442 0.643 RESID 29 (A): CB 18.774 18.774 17.265 1.509 RESID 29 (A): H 7.749 7.749 8.226 -0.477 RESID 30 (L): N 118.220 118.220 111.861 6.359 RESID 30 (L): HA 4.546 4.546 4.494 0.052 RESID 30 (L): C 176.978 176.978 177.225 -0.247 RESID 30 (L): CA 55.667 55.667 55.910 -0.242 RESID 30 (L): CB 42.756 42.756 42.204 0.552 RESID 30 (L): H 7.660 7.660 7.277 0.383 RESID 31 (I): N 118.934 118.934 122.449 -3.515 RESID 31 (I): HA 4.385 4.385 4.120 0.265 RESID 31 (I): C 175.025 175.025 174.722 0.303 RESID 31 (I): CA 62.676 62.676 66.688 -4.011 RESID 31 (I): CB 37.571 37.571 35.859 1.712 RESID 31 (I): H 7.446 7.446 7.599 -0.153 RESID 32 (P): HA 4.479 4.479 4.134 0.345 RESID 32 (P): C 177.601 177.601 178.171 -0.570 RESID 32 (P): CA 65.320 65.320 66.014 -0.694 RESID 32 (P): CB 31.235 31.235 30.997 0.238 RESID 33 (A): N 118.822 118.822 121.154 -2.332 RESID 33 (A): HA 4.367 4.367 4.081 0.286 RESID 33 (A): C 179.269 179.269 179.803 -0.534 RESID 33 (A): CA 54.817 54.817 55.146 -0.329 RESID 33 (A): CB 17.892 17.892 18.261 -0.369 RESID 33 (A): H 7.293 7.293 8.053 -0.760 RESID 34 (I): N 116.953 116.953 119.282 -2.329 RESID 34 (I): HA 4.090 4.090 3.660 0.429 RESID 34 (I): C 177.061 177.061 178.269 -1.208 RESID 34 (I): CA 63.985 63.985 65.077 -1.092 RESID 34 (I): CB 38.119 38.119 37.199 0.920 RESID 34 (I): H 7.766 7.766 7.483 0.283 RESID 35 (Y): N 118.432 118.432 118.523 -0.091 RESID 35 (Y): HA 4.368 4.368 4.089 0.279 RESID 35 (Y): C 178.052 178.052 178.503 -0.451 RESID 35 (Y): CA 61.122 61.122 61.832 -0.710 RESID 35 (Y): CB 37.936 37.936 37.737 0.199 RESID 35 (Y): H 7.988 7.988 8.325 -0.337 RESID 36 (M): N 117.042 117.042 118.232 -1.190 RESID 36 (M): HA 4.534 4.534 4.291 0.243 RESID 36 (M): C 177.734 177.734 178.644 -0.910 RESID 36 (M): CA 58.272 58.272 58.088 0.184 RESID 36 (M): CB 31.979 31.979 32.116 -0.137 RESID 36 (M): H 7.934 7.934 8.265 -0.331 RESID 37 (L): N 120.539 120.539 119.234 1.305 RESID 37 (L): HA 4.343 4.343 4.109 0.234 RESID 37 (L): C 178.746 178.746 177.539 1.207 RESID 37 (L): CA 58.712 58.712 57.510 1.202 RESID 37 (L): CB 42.038 42.038 42.154 -0.116 RESID 37 (L): H 8.013 8.013 7.887 0.126 RESID 38 (V): N 117.729 117.729 115.119 2.610 RESID 38 (V): HA 3.777 3.777 4.111 -0.334 RESID 38 (V): C 179.009 179.009 175.235 3.774 RESID 38 (V): CA 67.199 67.199 62.491 4.708 RESID 38 (V): CB 31.665 31.665 32.031 -0.366 RESID 38 (V): H 8.360 8.360 7.982 0.378 RESID 39 (F): N 120.549 120.549 118.684 1.865 RESID 39 (F): HA 4.425 4.425 4.777 -0.352 RESID 39 (F): C 179.129 179.129 175.285 3.844 RESID 39 (F): CA 61.522 61.522 57.706 3.817 RESID 39 (F): CB 39.103 39.103 42.888 -3.784 RESID 39 (F): H 8.225 8.225 8.031 0.194 RESID 40 (L): N 122.778 122.778 115.547 7.231 RESID 40 (L): HA 4.167 4.167 4.645 -0.478 RESID 40 (L): C 180.673 180.673 176.166 4.507 RESID 40 (L): CA 58.638 58.638 55.912 2.726 RESID 40 (L): CB 42.164 42.164 42.470 -0.306 RESID 40 (L): H 8.874 8.874 8.357 0.517 RESID 41 (L): N 122.144 122.144 120.963 1.181 RESID 41 (L): HA 4.236 4.236 4.416 -0.180 RESID 41 (L): C 180.709 180.709 178.438 2.271 RESID 41 (L): CA 58.470 58.470 56.168 2.302 RESID 41 (L): CB 41.778 41.778 42.720 -0.942 RESID 41 (L): H 9.193 9.193 7.714 1.479 RESID 42 (G): N 107.124 107.124 104.443 2.681 RESID 42 (G): C 176.537 176.537 174.474 2.063 RESID 42 (G): CA 46.733 46.733 45.360 1.373 RESID 42 (G): H 8.755 8.755 8.503 0.252 RESID 43 (T): N 113.411 113.411 112.062 1.349 RESID 43 (T): HA 4.299 4.299 4.476 -0.177 RESID 43 (T): C 176.797 176.797 173.941 2.856 RESID 43 (T): CA 64.990 64.990 61.331 3.659 RESID 43 (T): CB 69.731 69.731 68.671 1.060 RESID 43 (T): H 8.179 8.179 7.736 0.443 RESID 44 (T): N 114.667 114.667 115.783 -1.116 RESID 44 (T): HA 4.366 4.366 4.374 -0.008 RESID 44 (T): C 176.375 176.375 173.513 2.862 RESID 44 (T): CA 64.833 64.833 63.450 1.383 RESID 44 (T): CB 69.988 69.988 70.976 -0.988 RESID 44 (T): H 8.026 8.026 7.633 0.393 RESID 45 (G): N 109.336 109.336 107.208 2.128 RESID 45 (G): C 174.924 174.924 173.588 1.336 RESID 45 (G): CA 46.727 46.727 45.352 1.375 RESID 45 (G): H 8.261 8.261 7.916 0.345 RESID 46 (N): N 117.547 117.547 118.910 -1.363 RESID 46 (N): HA 4.739 4.739 4.822 -0.083 RESID 46 (N): C 176.815 176.815 176.629 0.186 RESID 46 (N): CA 55.350 55.350 54.166 1.184 RESID 46 (N): CB 38.493 38.493 39.520 -1.027 RESID 46 (N): H 8.083 8.083 7.904 0.179 RESID 47 (G): N 106.960 106.960 109.884 -2.924 RESID 47 (G): C 175.001 175.001 176.128 -1.127 RESID 47 (G): CA 46.987 46.987 47.159 -0.172 RESID 47 (G): H 8.318 8.318 7.949 0.369 RESID 48 (L): N 120.991 120.991 121.540 -0.549 RESID 48 (L): HA 4.489 4.489 3.975 0.514 RESID 48 (L): C 180.375 180.375 178.370 2.005 RESID 48 (L): CA 58.248 58.248 57.699 0.549 RESID 48 (L): CB 42.047 42.047 41.606 0.441 RESID 48 (L): H 7.999 7.999 8.147 -0.148 RESID 49 (V): N 121.040 121.040 118.541 2.499 RESID 49 (V): HA 3.833 3.833 3.658 0.175 RESID 49 (V): C 178.016 178.016 177.919 0.097 RESID 49 (V): CA 67.217 67.217 66.401 0.816 RESID 49 (V): CB 31.940 31.940 31.904 0.036 RESID 49 (V): H 7.989 7.989 7.528 0.461 RESID 50 (L): N 119.986 119.986 119.065 0.921 RESID 50 (L): HA 4.197 4.197 3.920 0.277 RESID 50 (L): C 178.823 178.823 179.224 -0.401 RESID 50 (L): CA 58.690 58.690 57.878 0.812 RESID 50 (L): CB 41.665 41.665 41.398 0.267 RESID 50 (L): H 7.926 7.926 7.830 0.096 RESID 51 (W): N 117.842 117.842 120.634 -2.792 RESID 51 (W): HA 4.687 4.687 4.361 0.326 RESID 51 (W): C 178.729 178.729 177.994 0.735 RESID 51 (W): CA 60.380 60.380 61.104 -0.724 RESID 51 (W): CB 29.541 29.541 29.927 -0.386 RESID 51 (W): H 8.525 8.525 8.547 -0.022 RESID 52 (T): N 114.722 114.722 117.561 -2.839 RESID 52 (T): HA 4.007 4.007 3.669 0.338 RESID 52 (T): C 176.228 176.228 176.768 -0.540 RESID 52 (T): CA 67.517 67.517 67.677 -0.160 RESID 52 (T): CB 69.051 69.051 68.894 0.157 RESID 52 (T): H 8.248 8.248 8.698 -0.450 RESID 53 (V): N 123.008 123.008 121.210 1.798 RESID 53 (V): HA 3.748 3.748 3.588 0.160 RESID 53 (V): C 178.474 178.474 177.854 0.620 RESID 53 (V): CA 67.455 67.455 67.519 -0.064 RESID 53 (V): CB 31.840 31.840 31.291 0.549 RESID 53 (V): H 8.634 8.634 8.637 -0.003 RESID 54 (F): N 119.554 119.554 118.821 0.733 RESID 54 (F): HA 4.410 4.410 4.023 0.387 RESID 54 (F): C 179.173 179.173 177.921 1.252 RESID 54 (F): CA 61.087 61.087 61.762 -0.675 RESID 54 (F): CB 38.790 38.790 38.311 0.479 RESID 54 (F): H 8.860 8.860 7.774 1.086 RESID 55 (R): N 118.355 118.355 117.604 0.751 RESID 55 (R): HA 4.120 4.120 3.884 0.236 RESID 55 (R): C 178.719 178.719 178.537 0.182 RESID 55 (R): CA 58.976 58.976 58.763 0.213 RESID 55 (R): CB 30.078 30.078 29.790 0.288 RESID 55 (R): H 8.296 8.296 7.544 0.752 RESID 56 (K): N 119.698 119.698 120.877 -1.179 RESID 56 (K): HA 4.293 4.293 3.855 0.438 RESID 56 (K): C 178.742 178.742 178.187 0.555 RESID 56 (K): CA 59.051 59.051 59.184 -0.133 RESID 56 (K): CB 32.771 32.771 32.258 0.513 RESID 56 (K): H 8.377 8.377 8.159 0.218 RESID 57 (K): N 119.104 119.104 115.398 3.706 RESID 57 (K): HA 4.345 4.345 4.409 -0.064 RESID 57 (K): C 178.311 178.311 178.590 -0.279 RESID 57 (K): CA 58.132 58.132 57.996 0.136 RESID 57 (K): CB 32.690 32.690 32.882 -0.192 RESID 57 (K): H 8.610 8.610 8.068 0.542 RESID 58 (G): N 106.684 106.684 107.487 -0.803 RESID 58 (G): C 174.451 174.451 175.076 -0.625 RESID 58 (G): CA 45.913 45.913 46.088 -0.175 RESID 58 (G): H 8.154 8.154 7.647 0.507 RESID 59 (H): N 116.995 116.995 117.932 -0.937 RESID 59 (H): HA 4.775 4.775 4.176 0.599 RESID 59 (H): C 174.529 174.529 175.732 -1.203 RESID 59 (H): CA 56.140 56.140 57.517 -1.377 RESID 59 (H): CB 28.627 28.627 29.806 -1.179 RESID 59 (H): H 8.106 8.106 7.849 0.257 RESID 60 (H): N 117.887 117.887 116.119 1.768 RESID 60 (H): HA 4.846 4.846 4.597 0.249 RESID 60 (H): C 174.247 174.247 175.720 -1.473 RESID 60 (H): CA 55.907 55.907 57.018 -1.111 RESID 60 (H): CB 29.050 29.050 30.789 -1.739 RESID 60 (H): H 8.425 8.425 7.430 0.995 RESID 61 (H): N 118.329 118.329 115.283 3.046 RESID 61 (H): HA 4.873 4.873 4.706 0.167 RESID 61 (H): C 174.139 174.139 175.074 -0.935 RESID 61 (H): CA 55.794 55.794 56.958 -1.163 RESID 61 (H): CB 29.270 29.270 31.067 -1.797 RESID 61 (H): H 8.573 8.573 8.914 -0.341 RESID 62 (H): N 118.968 118.968 116.798 2.170 RESID 62 (H): HA 4.875 4.875 4.715 0.160 RESID 62 (H): C 173.827 173.827 174.844 -1.017 RESID 62 (H): CA 55.768 55.768 56.320 -0.552 RESID 62 (H): CB 29.268 29.268 30.192 -0.924 RESID 62 (H): H 8.662 8.662 8.362 0.300 RESID 63 (H): N 118.949 118.949 122.206 -3.257 RESID 63 (H): HA 4.850 4.850 4.516 0.334 RESID 63 (H): C 173.433 173.433 174.849 -1.416 RESID 63 (H): CA 55.789 55.789 55.866 -0.077 RESID 63 (H): CB 29.462 29.462 28.770 0.692 RESID 63 (H): H 8.518 8.518 6.488 2.030 N HA C CA CB H RESID 3 (E): -0.767 0.020 0.690 0.177 -2.386 0.294 RESID 4 (G): 0.181 ----- 0.780 1.263 ----- 0.355 RESID 5 (G): -1.572 ----- -1.069 -0.057 ----- -0.325 RESID 6 (D): -0.732 0.555 -0.267 -1.098 -1.486 -0.272 RESID 7 (F): 4.101 0.082 1.457 1.249 -0.144 0.076 RESID 8 (D): -7.257 0.555 -0.848 -0.760 -5.211 -0.455 RESID 9 (N): 0.354 0.657 0.114 -1.038 2.194 -0.361 RESID 10 (Y): 1.486 0.468 -0.028 0.407 0.671 -0.125 RESID 11 (Y): -3.204 0.520 1.808 -0.089 1.194 -1.082 RESID 12 (G): 4.342 ----- 1.441 0.049 ----- -0.028 RESID 13 (A): 0.047 0.103 1.323 0.602 -1.439 0.281 RESID 14 (D): -1.651 0.407 -1.952 -1.664 -2.875 -0.025 RESID 15 (N): -0.520 0.542 -0.524 -1.620 0.452 -0.391 RESID 16 (Q): 3.208 0.104 -0.086 0.305 0.485 0.194 RESID 17 (S): -0.943 0.189 -0.595 0.504 0.344 0.526 RESID 18 (E): -0.929 0.469 -0.540 -1.161 -1.704 -0.224 RESID 19 (C): 1.645 0.255 0.307 -0.600 0.118 -0.327 RESID 20 (E): 2.721 -0.161 1.182 2.653 -0.733 0.689 RESID 21 (Y): -4.788 -0.078 1.009 -1.179 -1.724 -0.602 RESID 22 (T): -0.091 -0.037 0.749 -0.265 1.100 -0.124 RESID 23 (D): 0.352 0.088 -0.158 -1.015 -3.837 0.459 RESID 24 (W): -1.110 0.605 0.774 -1.126 -0.400 0.730 RESID 25 (K): 2.934 1.658 -0.179 -0.056 0.572 1.134 RESID 26 (S): 3.646 0.151 0.223 1.177 -0.451 0.047 RESID 27 (S): -0.086 -0.130 0.079 1.208 -0.169 -0.284 RESID 28 (G): -0.725 ----- 0.184 0.616 ----- 0.204 RESID 29 (A): -1.525 -0.066 0.943 0.643 1.509 -0.477 RESID 30 (L): 6.359 0.052 -0.247 -0.242 0.552 0.383 RESID 31 (I): -3.515 0.265 0.303 -4.011 1.712 -0.153 RESID 32 (P): ----- 0.345 -0.570 -0.694 0.238 ----- RESID 33 (A): -2.332 0.286 -0.534 -0.329 -0.369 -0.760 RESID 34 (I): -2.329 0.429 -1.208 -1.092 0.920 0.283 RESID 35 (Y): -0.091 0.279 -0.451 -0.710 0.199 -0.337 RESID 36 (M): -1.190 0.243 -0.910 0.184 -0.137 -0.331 RESID 37 (L): 1.305 0.234 1.207 1.202 -0.116 0.126 RESID 38 (V): 2.610 -0.334 3.774 4.708 -0.366 0.378 RESID 39 (F): 1.865 -0.352 3.844 3.817 -3.784 0.194 RESID 40 (L): 7.231 -0.478 4.507 2.726 -0.306 0.517 RESID 41 (L): 1.181 -0.180 2.271 2.302 -0.942 1.479 RESID 42 (G): 2.681 ----- 2.063 1.373 ----- 0.252 RESID 43 (T): 1.349 -0.177 2.856 3.659 1.060 0.443 RESID 44 (T): -1.116 -0.008 2.862 1.383 -0.988 0.393 RESID 45 (G): 2.128 ----- 1.336 1.375 ----- 0.345 RESID 46 (N): -1.363 -0.083 0.186 1.184 -1.027 0.179 RESID 47 (G): -2.924 ----- -1.127 -0.172 ----- 0.369 RESID 48 (L): -0.549 0.514 2.005 0.549 0.441 -0.148 RESID 49 (V): 2.499 0.175 0.097 0.816 0.036 0.461 RESID 50 (L): 0.921 0.277 -0.401 0.812 0.267 0.096 RESID 51 (W): -2.792 0.326 0.735 -0.724 -0.386 -0.022 RESID 52 (T): -2.839 0.338 -0.540 -0.160 0.157 -0.450 RESID 53 (V): 1.798 0.160 0.620 -0.064 0.549 -0.003 RESID 54 (F): 0.733 0.387 1.252 -0.675 0.479 1.086 RESID 55 (R): 0.751 0.236 0.182 0.213 0.288 0.752 RESID 56 (K): -1.179 0.438 0.555 -0.133 0.513 0.218 RESID 57 (K): 3.706 -0.064 -0.279 0.136 -0.192 0.542 RESID 58 (G): -0.803 ----- -0.625 -0.175 ----- 0.507 RESID 59 (H): -0.937 0.599 -1.203 -1.377 -1.179 0.257 RESID 60 (H): 1.768 0.249 -1.473 -1.111 -1.739 0.995 RESID 61 (H): 3.046 0.167 -0.935 -1.163 -1.797 -0.341 RESID 62 (H): 2.170 0.160 -1.017 -0.552 -0.924 0.300 RESID 63 (H): -3.257 0.334 -1.416 -0.077 0.692 2.030 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 61 Average Difference: -0.325 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 66 Average Difference: -0.225 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.391 ppm Count: 62 Average Difference: -0.402 +/- 1.343 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 62 Average Difference: -0.190 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 54 Average Difference: 0.376 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 61 Average Difference: -0.177 +/- 0.537 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.225 1.097 RESID 2 (E): HA 4.678 4.678 4.553 0.125 RESID 2 (E): C 175.160 175.160 176.290 -1.130 RESID 2 (E): CA 56.093 56.093 55.953 0.140 RESID 2 (E): CB 29.175 29.175 30.416 -1.241 RESID 2 (E): H 8.641 8.641 8.408 0.233 RESID 3 (E): N 121.391 121.391 119.003 2.388 RESID 3 (E): HA 4.630 4.630 4.185 0.445 RESID 3 (E): C 176.097 176.097 176.934 -0.837 RESID 3 (E): CA 56.087 56.087 56.649 -0.562 RESID 3 (E): CB 29.184 29.184 29.980 -0.796 RESID 3 (E): H 8.448 8.448 8.501 -0.053 RESID 4 (G): N 109.002 109.002 108.021 0.981 RESID 4 (G): C 174.407 174.407 174.208 0.199 RESID 4 (G): CA 45.445 45.445 45.507 -0.062 RESID 4 (G): H 8.333 8.333 8.718 -0.385 RESID 5 (G): N 107.419 107.419 108.584 -1.165 RESID 5 (G): C 173.914 173.914 172.857 1.057 RESID 5 (G): CA 45.490 45.490 44.688 0.802 RESID 5 (G): H 8.120 8.120 8.142 -0.022 RESID 6 (D): N 117.918 117.918 119.184 -1.266 RESID 6 (D): HA 4.906 4.906 4.840 0.066 RESID 6 (D): C 175.114 175.114 175.315 -0.201 RESID 6 (D): CA 53.119 53.119 53.678 -0.559 RESID 6 (D): CB 37.959 37.959 41.482 -3.523 RESID 6 (D): H 8.204 8.204 8.473 -0.269 RESID 7 (F): N 119.801 119.801 120.128 -0.327 RESID 7 (F): HA 4.710 4.710 4.281 0.429 RESID 7 (F): C 175.789 175.789 175.571 0.218 RESID 7 (F): CA 58.676 58.676 59.590 -0.914 RESID 7 (F): CB 39.169 39.169 38.935 0.234 RESID 7 (F): H 8.072 8.072 8.346 -0.274 RESID 8 (D): N 117.963 117.963 121.992 -4.029 RESID 8 (D): HA 4.777 4.777 4.425 0.352 RESID 8 (D): C 174.919 174.919 176.833 -1.914 RESID 8 (D): CA 53.580 53.580 54.397 -0.816 RESID 8 (D): CB 37.723 37.723 41.033 -3.310 RESID 8 (D): H 8.184 8.184 8.512 -0.328 RESID 9 (N): N 117.736 117.736 118.662 -0.926 RESID 9 (N): HA 4.790 4.790 4.482 0.308 RESID 9 (N): C 174.974 174.974 175.772 -0.798 RESID 9 (N): CA 53.736 53.736 54.548 -0.812 RESID 9 (N): CB 38.570 38.570 38.320 0.250 RESID 9 (N): H 8.080 8.080 8.457 -0.377 RESID 10 (Y): N 119.580 119.580 117.845 1.735 RESID 10 (Y): HA 4.626 4.626 4.169 0.457 RESID 10 (Y): C 175.935 175.935 175.578 0.357 RESID 10 (Y): CA 58.779 58.779 60.383 -1.604 RESID 10 (Y): CB 38.514 38.514 38.200 0.313 RESID 10 (Y): H 7.869 7.869 8.425 -0.556 RESID 11 (Y): N 120.254 120.254 123.730 -3.476 RESID 11 (Y): HA 4.619 4.619 4.093 0.526 RESID 11 (Y): C 176.666 176.666 175.705 0.961 RESID 11 (Y): CA 58.856 58.856 59.480 -0.624 RESID 11 (Y): CB 38.488 38.488 37.458 1.030 RESID 11 (Y): H 7.906 7.906 8.338 -0.432 RESID 12 (G): N 108.226 108.226 111.424 -3.198 RESID 12 (G): C 174.314 174.314 173.590 0.724 RESID 12 (G): CA 45.780 45.780 45.622 0.158 RESID 12 (G): H 7.817 7.817 8.591 -0.774 RESID 13 (A): N 122.970 122.970 122.420 0.550 RESID 13 (A): HA 4.470 4.470 4.585 -0.115 RESID 13 (A): C 178.137 178.137 177.348 0.789 RESID 13 (A): CA 53.450 53.450 53.374 0.076 RESID 13 (A): CB 18.683 18.683 20.198 -1.515 RESID 13 (A): H 7.913 7.913 8.003 -0.090 RESID 14 (D): N 116.374 116.374 118.366 -1.992 RESID 14 (D): HA 4.875 4.875 4.740 0.135 RESID 14 (D): C 175.450 175.450 177.628 -2.178 RESID 14 (D): CA 53.640 53.640 54.998 -1.357 RESID 14 (D): CB 37.862 37.862 41.211 -3.349 RESID 14 (D): H 8.348 8.348 7.709 0.639 RESID 15 (N): N 118.423 118.423 119.707 -1.284 RESID 15 (N): HA 4.870 4.870 4.081 0.789 RESID 15 (N): C 176.054 176.054 175.763 0.291 RESID 15 (N): CA 54.428 54.428 55.972 -1.544 RESID 15 (N): CB 38.682 38.682 37.947 0.735 RESID 15 (N): H 8.272 8.272 8.217 0.055 RESID 16 (Q): N 120.129 120.129 115.396 4.733 RESID 16 (Q): HA 4.416 4.416 4.292 0.124 RESID 16 (Q): C 177.337 177.337 176.206 1.131 RESID 16 (Q): CA 58.256 58.256 57.123 1.133 RESID 16 (Q): CB 28.784 28.784 28.154 0.630 RESID 16 (Q): H 8.481 8.481 8.159 0.322 RESID 17 (S): N 115.051 115.051 115.496 -0.445 RESID 17 (S): HA 4.505 4.505 4.325 0.180 RESID 17 (S): C 175.596 175.596 176.400 -0.804 RESID 17 (S): CA 60.767 60.767 59.656 1.111 RESID 17 (S): CB 63.325 63.325 64.533 -1.208 RESID 17 (S): H 8.380 8.380 8.028 0.352 RESID 18 (E): N 120.901 120.901 122.881 -1.980 RESID 18 (E): HA 4.459 4.459 3.971 0.488 RESID 18 (E): C 177.867 177.867 178.636 -0.769 RESID 18 (E): CA 58.223 58.223 59.158 -0.935 RESID 18 (E): CB 28.065 28.065 29.361 -1.296 RESID 18 (E): H 8.233 8.233 7.963 0.270 RESID 19 (C): N 118.899 118.899 115.721 3.178 RESID 19 (C): HA 4.476 4.476 4.262 0.214 RESID 19 (C): C 175.896 175.896 176.009 -0.113 RESID 19 (C): CA 61.262 61.262 61.691 -0.429 RESID 19 (C): CB 27.059 27.059 26.724 0.335 RESID 19 (C): H 8.245 8.245 7.810 0.435 RESID 20 (E): N 120.324 120.324 117.580 2.744 RESID 20 (E): HA 4.327 4.327 4.507 -0.180 RESID 20 (E): C 177.163 177.163 177.759 -0.596 RESID 20 (E): CA 58.372 58.372 57.295 1.077 RESID 20 (E): CB 28.044 28.044 29.783 -1.739 RESID 20 (E): H 8.299 8.299 8.131 0.168 RESID 21 (Y): N 118.601 118.601 122.895 -4.294 RESID 21 (Y): HA 4.605 4.605 4.384 0.221 RESID 21 (Y): C 177.166 177.166 177.097 0.069 RESID 21 (Y): CA 60.406 60.406 62.557 -2.151 RESID 21 (Y): CB 38.478 38.478 38.882 -0.404 RESID 21 (Y): H 8.165 8.165 8.221 -0.056 RESID 22 (T): N 112.362 112.362 112.596 -0.234 RESID 22 (T): HA 4.203 4.203 4.123 0.080 RESID 22 (T): C 176.226 176.226 175.528 0.698 RESID 22 (T): CA 64.825 64.825 65.624 -0.798 RESID 22 (T): CB 69.471 69.471 68.406 1.065 RESID 22 (T): H 8.063 8.063 8.137 -0.074 RESID 23 (D): N 121.414 121.414 121.768 -0.354 RESID 23 (D): HA 4.743 4.743 4.644 0.099 RESID 23 (D): C 176.664 176.664 177.216 -0.552 RESID 23 (D): CA 55.159 55.159 56.991 -1.832 RESID 23 (D): CB 37.475 37.475 41.051 -3.576 RESID 23 (D): H 8.355 8.355 7.756 0.599 RESID 24 (W): N 121.858 121.858 123.406 -1.548 RESID 24 (W): HA 4.640 4.640 4.033 0.607 RESID 24 (W): C 178.311 178.311 177.634 0.677 RESID 24 (W): CA 59.644 59.644 61.363 -1.719 RESID 24 (W): CB 28.743 28.743 29.329 -0.586 RESID 24 (W): H 8.363 8.363 8.687 -0.324 RESID 25 (K): N 120.099 120.099 117.247 2.852 RESID 25 (K): HA 4.076 4.076 2.260 1.816 RESID 25 (K): C 177.946 177.946 178.078 -0.132 RESID 25 (K): CA 58.134 58.134 58.229 -0.095 RESID 25 (K): CB 32.270 32.270 31.711 0.559 RESID 25 (K): H 8.291 8.291 7.465 0.826 RESID 26 (S): N 113.558 113.558 112.731 0.827 RESID 26 (S): HA 4.541 4.541 4.381 0.160 RESID 26 (S): C 175.212 175.212 175.797 -0.585 RESID 26 (S): CA 59.813 59.813 60.455 -0.642 RESID 26 (S): CB 63.672 63.672 64.270 -0.598 RESID 26 (S): H 8.088 8.088 7.883 0.205 RESID 27 (S): N 116.456 116.456 118.410 -1.954 RESID 27 (S): HA 4.534 4.534 4.376 0.158 RESID 27 (S): C 175.216 175.216 175.630 -0.414 RESID 27 (S): CA 60.042 60.042 60.335 -0.293 RESID 27 (S): CB 63.782 63.782 63.098 0.684 RESID 27 (S): H 8.025 8.025 8.476 -0.451 RESID 28 (G): N 108.769 108.769 107.794 0.975 RESID 28 (G): C 174.198 174.198 174.129 0.069 RESID 28 (G): CA 45.875 45.875 44.541 1.334 RESID 28 (G): H 8.051 8.051 7.670 0.381 RESID 29 (A): N 121.719 121.719 122.874 -1.155 RESID 29 (A): HA 4.411 4.411 4.493 -0.082 RESID 29 (A): C 177.554 177.554 176.589 0.965 RESID 29 (A): CA 53.085 53.085 52.200 0.885 RESID 29 (A): CB 18.774 18.774 18.415 0.360 RESID 29 (A): H 7.749 7.749 7.514 0.235 RESID 30 (L): N 118.220 118.220 111.571 6.649 RESID 30 (L): HA 4.546 4.546 4.509 0.037 RESID 30 (L): C 176.978 176.978 177.200 -0.222 RESID 30 (L): CA 55.667 55.667 56.038 -0.370 RESID 30 (L): CB 42.756 42.756 42.194 0.562 RESID 30 (L): H 7.660 7.660 7.514 0.146 RESID 31 (I): N 118.934 118.934 121.390 -2.456 RESID 31 (I): HA 4.385 4.385 4.258 0.127 RESID 31 (I): C 175.025 175.025 175.050 -0.025 RESID 31 (I): CA 62.676 62.676 64.784 -2.108 RESID 31 (I): CB 37.571 37.571 35.192 2.379 RESID 31 (I): H 7.446 7.446 7.578 -0.132 RESID 32 (P): HA 4.479 4.479 4.311 0.168 RESID 32 (P): C 177.601 177.601 178.307 -0.706 RESID 32 (P): CA 65.320 65.320 65.769 -0.449 RESID 32 (P): CB 31.235 31.235 30.824 0.411 RESID 33 (A): N 118.822 118.822 121.431 -2.609 RESID 33 (A): HA 4.367 4.367 4.087 0.280 RESID 33 (A): C 179.269 179.269 180.021 -0.752 RESID 33 (A): CA 54.817 54.817 55.027 -0.210 RESID 33 (A): CB 17.892 17.892 18.254 -0.362 RESID 33 (A): H 7.293 7.293 8.192 -0.899 RESID 34 (I): N 116.953 116.953 119.196 -2.243 RESID 34 (I): HA 4.090 4.090 3.608 0.482 RESID 34 (I): C 177.061 177.061 178.146 -1.085 RESID 34 (I): CA 63.985 63.985 65.048 -1.063 RESID 34 (I): CB 38.119 38.119 37.105 1.014 RESID 34 (I): H 7.766 7.766 7.975 -0.209 RESID 35 (Y): N 118.432 118.432 118.324 0.108 RESID 35 (Y): HA 4.368 4.368 3.991 0.377 RESID 35 (Y): C 178.052 178.052 178.738 -0.686 RESID 35 (Y): CA 61.122 61.122 62.082 -0.960 RESID 35 (Y): CB 37.936 37.936 38.302 -0.366 RESID 35 (Y): H 7.988 7.988 7.635 0.353 RESID 36 (M): N 117.042 117.042 117.371 -0.329 RESID 36 (M): HA 4.534 4.534 4.285 0.249 RESID 36 (M): C 177.734 177.734 178.554 -0.820 RESID 36 (M): CA 58.272 58.272 57.503 0.769 RESID 36 (M): CB 31.979 31.979 32.213 -0.234 RESID 36 (M): H 7.934 7.934 8.514 -0.580 RESID 37 (L): N 120.539 120.539 120.204 0.335 RESID 37 (L): HA 4.343 4.343 4.056 0.287 RESID 37 (L): C 178.746 178.746 178.628 0.118 RESID 37 (L): CA 58.712 58.712 58.013 0.699 RESID 37 (L): CB 42.038 42.038 41.975 0.063 RESID 37 (L): H 8.013 8.013 8.209 -0.196 RESID 38 (V): N 117.729 117.729 116.931 0.798 RESID 38 (V): HA 3.777 3.777 3.937 -0.160 RESID 38 (V): C 179.009 179.009 176.857 2.152 RESID 38 (V): CA 67.199 67.199 64.415 2.784 RESID 38 (V): CB 31.665 31.665 32.773 -1.108 RESID 38 (V): H 8.360 8.360 7.957 0.403 RESID 39 (F): N 120.549 120.549 121.876 -1.327 RESID 39 (F): HA 4.425 4.425 4.765 -0.340 RESID 39 (F): C 179.129 179.129 176.204 2.925 RESID 39 (F): CA 61.522 61.522 59.361 2.161 RESID 39 (F): CB 39.103 39.103 40.797 -1.694 RESID 39 (F): H 8.225 8.225 8.364 -0.139 RESID 40 (L): N 122.778 122.778 115.979 6.799 RESID 40 (L): HA 4.167 4.167 4.635 -0.468 RESID 40 (L): C 180.673 180.673 176.321 4.352 RESID 40 (L): CA 58.638 58.638 55.752 2.886 RESID 40 (L): CB 42.164 42.164 42.093 0.071 RESID 40 (L): H 8.874 8.874 8.489 0.385 RESID 41 (L): N 122.144 122.144 121.167 0.977 RESID 41 (L): HA 4.236 4.236 4.366 -0.130 RESID 41 (L): C 180.709 180.709 178.112 2.597 RESID 41 (L): CA 58.470 58.470 56.933 1.537 RESID 41 (L): CB 41.778 41.778 42.349 -0.571 RESID 41 (L): H 9.193 9.193 7.848 1.345 RESID 42 (G): N 107.124 107.124 105.739 1.385 RESID 42 (G): C 176.537 176.537 174.400 2.137 RESID 42 (G): CA 46.733 46.733 45.772 0.961 RESID 42 (G): H 8.755 8.755 7.406 1.349 RESID 43 (T): N 113.411 113.411 111.561 1.850 RESID 43 (T): HA 4.299 4.299 4.427 -0.128 RESID 43 (T): C 176.797 176.797 174.086 2.711 RESID 43 (T): CA 64.990 64.990 61.614 3.376 RESID 43 (T): CB 69.731 69.731 68.140 1.591 RESID 43 (T): H 8.179 8.179 7.719 0.460 RESID 44 (T): N 114.667 114.667 115.508 -0.841 RESID 44 (T): HA 4.366 4.366 4.428 -0.062 RESID 44 (T): C 176.375 176.375 175.051 1.324 RESID 44 (T): CA 64.833 64.833 63.501 1.332 RESID 44 (T): CB 69.988 69.988 70.823 -0.835 RESID 44 (T): H 8.026 8.026 7.651 0.375 RESID 45 (G): N 109.336 109.336 109.241 0.095 RESID 45 (G): C 174.924 174.924 174.908 0.016 RESID 45 (G): CA 46.727 46.727 45.074 1.653 RESID 45 (G): H 8.261 8.261 8.311 -0.050 RESID 46 (N): N 117.547 117.547 119.209 -1.662 RESID 46 (N): HA 4.739 4.739 4.792 -0.053 RESID 46 (N): C 176.815 176.815 177.024 -0.209 RESID 46 (N): CA 55.350 55.350 55.276 0.074 RESID 46 (N): CB 38.493 38.493 39.381 -0.888 RESID 46 (N): H 8.083 8.083 8.000 0.083 RESID 47 (G): N 106.960 106.960 110.111 -3.151 RESID 47 (G): C 175.001 175.001 176.608 -1.607 RESID 47 (G): CA 46.987 46.987 47.316 -0.328 RESID 47 (G): H 8.318 8.318 8.257 0.061 RESID 48 (L): N 120.991 120.991 121.331 -0.340 RESID 48 (L): HA 4.489 4.489 4.151 0.338 RESID 48 (L): C 180.375 180.375 178.501 1.874 RESID 48 (L): CA 58.248 58.248 57.656 0.592 RESID 48 (L): CB 42.047 42.047 41.765 0.282 RESID 48 (L): H 7.999 7.999 8.121 -0.122 RESID 49 (V): N 121.040 121.040 118.687 2.353 RESID 49 (V): HA 3.833 3.833 3.743 0.090 RESID 49 (V): C 178.016 178.016 177.999 0.017 RESID 49 (V): CA 67.217 67.217 66.675 0.542 RESID 49 (V): CB 31.940 31.940 31.652 0.288 RESID 49 (V): H 7.989 7.989 7.480 0.509 RESID 50 (L): N 119.986 119.986 119.426 0.560 RESID 50 (L): HA 4.197 4.197 4.004 0.193 RESID 50 (L): C 178.823 178.823 179.409 -0.586 RESID 50 (L): CA 58.690 58.690 58.188 0.502 RESID 50 (L): CB 41.665 41.665 41.514 0.151 RESID 50 (L): H 7.926 7.926 7.983 -0.057 RESID 51 (W): N 117.842 117.842 120.893 -3.051 RESID 51 (W): HA 4.687 4.687 4.389 0.298 RESID 51 (W): C 178.729 178.729 178.566 0.163 RESID 51 (W): CA 60.380 60.380 61.077 -0.697 RESID 51 (W): CB 29.541 29.541 29.779 -0.238 RESID 51 (W): H 8.525 8.525 8.166 0.359 RESID 52 (T): N 114.722 114.722 117.718 -2.996 RESID 52 (T): HA 4.007 4.007 3.614 0.393 RESID 52 (T): C 176.228 176.228 176.971 -0.743 RESID 52 (T): CA 67.517 67.517 67.469 0.048 RESID 52 (T): CB 69.051 69.051 69.032 0.019 RESID 52 (T): H 8.248 8.248 8.605 -0.357 RESID 53 (V): N 123.008 123.008 122.539 0.469 RESID 53 (V): HA 3.748 3.748 3.547 0.201 RESID 53 (V): C 178.474 178.474 176.759 1.715 RESID 53 (V): CA 67.455 67.455 66.894 0.561 RESID 53 (V): CB 31.840 31.840 31.804 0.036 RESID 53 (V): H 8.634 8.634 8.828 -0.194 RESID 54 (F): N 119.554 119.554 117.557 1.997 RESID 54 (F): HA 4.410 4.410 4.101 0.309 RESID 54 (F): C 179.173 179.173 176.592 2.581 RESID 54 (F): CA 61.087 61.087 61.484 -0.397 RESID 54 (F): CB 38.790 38.790 38.783 0.007 RESID 54 (F): H 8.860 8.860 7.773 1.087 RESID 55 (R): N 118.355 118.355 115.867 2.488 RESID 55 (R): HA 4.120 4.120 4.265 -0.145 RESID 55 (R): C 178.719 178.719 176.033 2.686 RESID 55 (R): CA 58.976 58.976 56.747 2.229 RESID 55 (R): CB 30.078 30.078 30.498 -0.420 RESID 55 (R): H 8.296 8.296 7.534 0.762 RESID 56 (K): N 119.698 119.698 117.731 1.967 RESID 56 (K): HA 4.293 4.293 4.046 0.247 RESID 56 (K): C 178.742 178.742 176.600 2.142 RESID 56 (K): CA 59.051 59.051 57.456 1.595 RESID 56 (K): CB 32.771 32.771 34.190 -1.419 RESID 56 (K): H 8.377 8.377 8.069 0.308 RESID 57 (K): N 119.104 119.104 119.029 0.075 RESID 57 (K): HA 4.345 4.345 4.379 -0.034 RESID 57 (K): C 178.311 178.311 178.375 -0.064 RESID 57 (K): CA 58.132 58.132 57.981 0.151 RESID 57 (K): CB 32.690 32.690 33.263 -0.573 RESID 57 (K): H 8.610 8.610 8.122 0.488 RESID 58 (G): N 106.684 106.684 107.616 -0.932 RESID 58 (G): C 174.451 174.451 175.387 -0.936 RESID 58 (G): CA 45.913 45.913 46.499 -0.586 RESID 58 (G): H 8.154 8.154 7.838 0.316 RESID 59 (H): N 116.995 116.995 118.850 -1.855 RESID 59 (H): HA 4.775 4.775 4.136 0.639 RESID 59 (H): C 174.529 174.529 175.740 -1.211 RESID 59 (H): CA 56.140 56.140 57.411 -1.271 RESID 59 (H): CB 28.627 28.627 28.969 -0.342 RESID 59 (H): H 8.106 8.106 8.313 -0.207 RESID 60 (H): N 117.887 117.887 117.961 -0.074 RESID 60 (H): HA 4.846 4.846 3.652 1.194 RESID 60 (H): C 174.247 174.247 175.102 -0.855 RESID 60 (H): CA 55.907 55.907 58.263 -2.356 RESID 60 (H): CB 29.050 29.050 29.785 -0.736 RESID 60 (H): H 8.425 8.425 8.012 0.413 RESID 61 (H): N 118.329 118.329 112.823 5.506 RESID 61 (H): HA 4.873 4.873 4.743 0.130 RESID 61 (H): C 174.139 174.139 174.886 -0.747 RESID 61 (H): CA 55.794 55.794 54.823 0.971 RESID 61 (H): CB 29.270 29.270 31.410 -2.140 RESID 61 (H): H 8.573 8.573 7.670 0.903 RESID 62 (H): N 118.968 118.968 117.880 1.088 RESID 62 (H): HA 4.875 4.875 4.598 0.277 RESID 62 (H): C 173.827 173.827 176.059 -2.232 RESID 62 (H): CA 55.768 55.768 56.982 -1.214 RESID 62 (H): CB 29.268 29.268 30.758 -1.490 RESID 62 (H): H 8.662 8.662 8.720 -0.058 RESID 63 (H): N 118.949 118.949 116.237 2.712 RESID 63 (H): HA 4.850 4.850 4.602 0.248 RESID 63 (H): C 173.433 173.433 174.757 -1.324 RESID 63 (H): CA 55.789 55.789 55.109 0.680 RESID 63 (H): CB 29.462 29.462 28.162 1.300 RESID 63 (H): H 8.518 8.518 8.070 0.448 N HA C CA CB H RESID 3 (E): 2.388 0.445 -0.837 -0.562 -0.796 -0.053 RESID 4 (G): 0.981 ----- 0.199 -0.062 ----- -0.385 RESID 5 (G): -1.165 ----- 1.057 0.802 ----- -0.022 RESID 6 (D): -1.266 0.066 -0.201 -0.559 -3.523 -0.269 RESID 7 (F): -0.327 0.429 0.218 -0.914 0.234 -0.274 RESID 8 (D): -4.029 0.352 -1.914 -0.816 -3.310 -0.328 RESID 9 (N): -0.926 0.308 -0.798 -0.812 0.250 -0.377 RESID 10 (Y): 1.735 0.457 0.357 -1.604 0.313 -0.556 RESID 11 (Y): -3.476 0.526 0.961 -0.624 1.030 -0.432 RESID 12 (G): -3.198 ----- 0.724 0.158 ----- -0.774 RESID 13 (A): 0.550 -0.115 0.789 0.076 -1.515 -0.090 RESID 14 (D): -1.992 0.135 -2.178 -1.357 -3.349 0.639 RESID 15 (N): -1.284 0.789 0.291 -1.544 0.735 0.055 RESID 16 (Q): 4.733 0.124 1.131 1.133 0.630 0.322 RESID 17 (S): -0.445 0.180 -0.804 1.111 -1.208 0.352 RESID 18 (E): -1.980 0.488 -0.769 -0.935 -1.296 0.270 RESID 19 (C): 3.178 0.214 -0.113 -0.429 0.335 0.435 RESID 20 (E): 2.744 -0.180 -0.596 1.077 -1.739 0.168 RESID 21 (Y): -4.294 0.221 0.069 -2.151 -0.404 -0.056 RESID 22 (T): -0.234 0.080 0.698 -0.798 1.065 -0.074 RESID 23 (D): -0.354 0.099 -0.552 -1.832 -3.576 0.599 RESID 24 (W): -1.548 0.607 0.677 -1.719 -0.586 -0.324 RESID 25 (K): 2.852 1.816 -0.132 -0.095 0.559 0.826 RESID 26 (S): 0.827 0.160 -0.585 -0.642 -0.598 0.205 RESID 27 (S): -1.954 0.158 -0.414 -0.293 0.684 -0.451 RESID 28 (G): 0.975 ----- 0.069 1.334 ----- 0.381 RESID 29 (A): -1.155 -0.082 0.965 0.885 0.360 0.235 RESID 30 (L): 6.649 0.037 -0.222 -0.370 0.562 0.146 RESID 31 (I): -2.456 0.127 -0.025 -2.108 2.379 -0.132 RESID 32 (P): ----- 0.168 -0.706 -0.449 0.411 ----- RESID 33 (A): -2.609 0.280 -0.752 -0.210 -0.362 -0.899 RESID 34 (I): -2.243 0.482 -1.085 -1.063 1.014 -0.209 RESID 35 (Y): 0.108 0.377 -0.686 -0.960 -0.366 0.353 RESID 36 (M): -0.329 0.249 -0.820 0.769 -0.234 -0.580 RESID 37 (L): 0.335 0.287 0.118 0.699 0.063 -0.196 RESID 38 (V): 0.798 -0.160 2.152 2.784 -1.108 0.403 RESID 39 (F): -1.327 -0.340 2.925 2.161 -1.694 -0.139 RESID 40 (L): 6.799 -0.468 4.352 2.886 0.071 0.385 RESID 41 (L): 0.977 -0.130 2.597 1.537 -0.571 1.345 RESID 42 (G): 1.385 ----- 2.137 0.961 ----- 1.349 RESID 43 (T): 1.850 -0.128 2.711 3.376 1.591 0.460 RESID 44 (T): -0.841 -0.062 1.324 1.332 -0.835 0.375 RESID 45 (G): 0.095 ----- 0.016 1.653 ----- -0.050 RESID 46 (N): -1.662 -0.053 -0.209 0.074 -0.888 0.083 RESID 47 (G): -3.151 ----- -1.607 -0.328 ----- 0.061 RESID 48 (L): -0.340 0.338 1.874 0.592 0.282 -0.122 RESID 49 (V): 2.353 0.090 0.017 0.542 0.288 0.509 RESID 50 (L): 0.560 0.193 -0.586 0.502 0.151 -0.057 RESID 51 (W): -3.051 0.298 0.163 -0.697 -0.238 0.359 RESID 52 (T): -2.996 0.393 -0.743 0.048 0.019 -0.357 RESID 53 (V): 0.469 0.201 1.715 0.561 0.036 -0.194 RESID 54 (F): 1.997 0.309 2.581 -0.397 0.007 1.087 RESID 55 (R): 2.488 -0.145 2.686 2.229 -0.420 0.762 RESID 56 (K): 1.967 0.247 2.142 1.595 -1.419 0.308 RESID 57 (K): 0.075 -0.034 -0.064 0.151 -0.573 0.488 RESID 58 (G): -0.932 ----- -0.936 -0.586 ----- 0.316 RESID 59 (H): -1.855 0.639 -1.211 -1.271 -0.342 -0.207 RESID 60 (H): -0.074 1.194 -0.855 -2.356 -0.736 0.413 RESID 61 (H): 5.506 0.130 -0.747 0.971 -2.140 0.903 RESID 62 (H): 1.088 0.277 -2.232 -1.214 -1.490 -0.058 RESID 63 (H): 2.712 0.248 -1.324 0.680 1.300 0.448 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 61 Average Difference: -0.111 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 66 Average Difference: -0.197 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.362 ppm Count: 62 Average Difference: -0.192 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 62 Average Difference: -0.049 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 54 Average Difference: 0.411 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 61 Average Difference: -0.125 +/- 0.465 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.377 -0.055 RESID 2 (E): HA 4.678 4.678 4.650 0.028 RESID 2 (E): C 175.160 175.160 175.723 -0.563 RESID 2 (E): CA 56.093 56.093 55.950 0.142 RESID 2 (E): CB 29.175 29.175 30.332 -1.157 RESID 2 (E): H 8.641 8.641 8.420 0.221 RESID 3 (E): N 121.391 121.391 120.023 1.368 RESID 3 (E): HA 4.630 4.630 4.521 0.109 RESID 3 (E): C 176.097 176.097 175.632 0.465 RESID 3 (E): CA 56.087 56.087 56.062 0.025 RESID 3 (E): CB 29.184 29.184 30.661 -1.477 RESID 3 (E): H 8.448 8.448 8.413 0.035 RESID 4 (G): N 109.002 109.002 108.223 0.779 RESID 4 (G): C 174.407 174.407 175.016 -0.609 RESID 4 (G): CA 45.445 45.445 44.763 0.682 RESID 4 (G): H 8.333 8.333 8.969 -0.636 RESID 5 (G): N 107.419 107.419 108.859 -1.440 RESID 5 (G): C 173.914 173.914 174.393 -0.479 RESID 5 (G): CA 45.490 45.490 46.441 -0.951 RESID 5 (G): H 8.120 8.120 8.825 -0.705 RESID 6 (D): N 117.918 117.918 120.522 -2.604 RESID 6 (D): HA 4.906 4.906 4.607 0.299 RESID 6 (D): C 175.114 175.114 175.657 -0.543 RESID 6 (D): CA 53.119 53.119 54.309 -1.190 RESID 6 (D): CB 37.959 37.959 41.089 -3.130 RESID 6 (D): H 8.204 8.204 8.343 -0.139 RESID 7 (F): N 119.801 119.801 121.989 -2.188 RESID 7 (F): HA 4.710 4.710 4.642 0.068 RESID 7 (F): C 175.789 175.789 174.930 0.859 RESID 7 (F): CA 58.676 58.676 58.205 0.471 RESID 7 (F): CB 39.169 39.169 39.013 0.156 RESID 7 (F): H 8.072 8.072 8.346 -0.274 RESID 8 (D): N 117.963 117.963 121.668 -3.705 RESID 8 (D): HA 4.777 4.777 4.796 -0.019 RESID 8 (D): C 174.919 174.919 174.910 0.009 RESID 8 (D): CA 53.580 53.580 53.101 0.479 RESID 8 (D): CB 37.723 37.723 39.650 -1.927 RESID 8 (D): H 8.184 8.184 8.284 -0.100 RESID 9 (N): N 117.736 117.736 117.624 0.112 RESID 9 (N): HA 4.790 4.790 4.323 0.467 RESID 9 (N): C 174.974 174.974 175.597 -0.623 RESID 9 (N): CA 53.736 53.736 53.986 -0.250 RESID 9 (N): CB 38.570 38.570 38.613 -0.043 RESID 9 (N): H 8.080 8.080 7.488 0.592 RESID 10 (Y): N 119.580 119.580 117.895 1.685 RESID 10 (Y): HA 4.626 4.626 4.240 0.386 RESID 10 (Y): C 175.935 175.935 175.241 0.694 RESID 10 (Y): CA 58.779 58.779 59.599 -0.820 RESID 10 (Y): CB 38.514 38.514 38.544 -0.030 RESID 10 (Y): H 7.869 7.869 8.440 -0.571 RESID 11 (Y): N 120.254 120.254 119.985 0.269 RESID 11 (Y): HA 4.619 4.619 4.131 0.488 RESID 11 (Y): C 176.666 176.666 175.275 1.391 RESID 11 (Y): CA 58.856 58.856 59.210 -0.354 RESID 11 (Y): CB 38.488 38.488 36.946 1.542 RESID 11 (Y): H 7.906 7.906 8.185 -0.279 RESID 12 (G): N 108.226 108.226 103.817 4.409 RESID 12 (G): C 174.314 174.314 173.034 1.280 RESID 12 (G): CA 45.780 45.780 45.058 0.722 RESID 12 (G): H 7.817 7.817 7.913 -0.096 RESID 13 (A): N 122.970 122.970 121.776 1.194 RESID 13 (A): HA 4.470 4.470 4.465 0.005 RESID 13 (A): C 178.137 178.137 176.785 1.352 RESID 13 (A): CA 53.450 53.450 52.414 1.036 RESID 13 (A): CB 18.683 18.683 19.774 -1.091 RESID 13 (A): H 7.913 7.913 7.734 0.179 RESID 14 (D): N 116.374 116.374 119.108 -2.734 RESID 14 (D): HA 4.875 4.875 4.641 0.234 RESID 14 (D): C 175.450 175.450 177.608 -2.158 RESID 14 (D): CA 53.640 53.640 55.399 -1.759 RESID 14 (D): CB 37.862 37.862 40.228 -2.366 RESID 14 (D): H 8.348 8.348 8.396 -0.048 RESID 15 (N): N 118.423 118.423 117.438 0.985 RESID 15 (N): HA 4.870 4.870 4.575 0.295 RESID 15 (N): C 176.054 176.054 176.633 -0.579 RESID 15 (N): CA 54.428 54.428 55.919 -1.491 RESID 15 (N): CB 38.682 38.682 38.461 0.221 RESID 15 (N): H 8.272 8.272 8.566 -0.294 RESID 16 (Q): N 120.129 120.129 115.561 4.568 RESID 16 (Q): HA 4.416 4.416 4.255 0.161 RESID 16 (Q): C 177.337 177.337 177.172 0.165 RESID 16 (Q): CA 58.256 58.256 57.807 0.449 RESID 16 (Q): CB 28.784 28.784 28.615 0.169 RESID 16 (Q): H 8.481 8.481 8.194 0.287 RESID 17 (S): N 115.051 115.051 116.830 -1.779 RESID 17 (S): HA 4.505 4.505 4.203 0.302 RESID 17 (S): C 175.596 175.596 176.864 -1.268 RESID 17 (S): CA 60.767 60.767 60.882 -0.115 RESID 17 (S): CB 63.325 63.325 63.096 0.229 RESID 17 (S): H 8.380 8.380 7.726 0.654 RESID 18 (E): N 120.901 120.901 121.927 -1.026 RESID 18 (E): HA 4.459 4.459 4.054 0.405 RESID 18 (E): C 177.867 177.867 178.235 -0.368 RESID 18 (E): CA 58.223 58.223 59.228 -1.005 RESID 18 (E): CB 28.065 28.065 28.866 -0.801 RESID 18 (E): H 8.233 8.233 8.743 -0.510 RESID 19 (C): N 118.899 118.899 116.969 1.930 RESID 19 (C): HA 4.476 4.476 4.321 0.155 RESID 19 (C): C 175.896 175.896 176.252 -0.356 RESID 19 (C): CA 61.262 61.262 61.086 0.176 RESID 19 (C): CB 27.059 27.059 27.486 -0.427 RESID 19 (C): H 8.245 8.245 8.190 0.055 RESID 20 (E): N 120.324 120.324 118.987 1.337 RESID 20 (E): HA 4.327 4.327 4.364 -0.037 RESID 20 (E): C 177.163 177.163 178.116 -0.953 RESID 20 (E): CA 58.372 58.372 57.622 0.750 RESID 20 (E): CB 28.044 28.044 29.972 -1.928 RESID 20 (E): H 8.299 8.299 8.486 -0.187 RESID 21 (Y): N 118.601 118.601 122.518 -3.917 RESID 21 (Y): HA 4.605 4.605 4.404 0.201 RESID 21 (Y): C 177.166 177.166 177.095 0.071 RESID 21 (Y): CA 60.406 60.406 62.305 -1.899 RESID 21 (Y): CB 38.478 38.478 38.712 -0.235 RESID 21 (Y): H 8.165 8.165 8.268 -0.103 RESID 22 (T): N 112.362 112.362 110.691 1.671 RESID 22 (T): HA 4.203 4.203 4.077 0.126 RESID 22 (T): C 176.226 176.226 175.081 1.145 RESID 22 (T): CA 64.825 64.825 64.905 -0.080 RESID 22 (T): CB 69.471 69.471 68.588 0.883 RESID 22 (T): H 8.063 8.063 7.965 0.098 RESID 23 (D): N 121.414 121.414 120.625 0.789 RESID 23 (D): HA 4.743 4.743 4.687 0.056 RESID 23 (D): C 176.664 176.664 177.728 -1.064 RESID 23 (D): CA 55.159 55.159 57.003 -1.844 RESID 23 (D): CB 37.475 37.475 41.596 -4.121 RESID 23 (D): H 8.355 8.355 7.269 1.086 RESID 24 (W): N 121.858 121.858 123.298 -1.440 RESID 24 (W): HA 4.640 4.640 4.038 0.602 RESID 24 (W): C 178.311 178.311 177.563 0.748 RESID 24 (W): CA 59.644 59.644 61.288 -1.644 RESID 24 (W): CB 28.743 28.743 29.224 -0.481 RESID 24 (W): H 8.363 8.363 8.862 -0.499 RESID 25 (K): N 120.099 120.099 117.188 2.911 RESID 25 (K): HA 4.076 4.076 2.847 1.229 RESID 25 (K): C 177.946 177.946 178.099 -0.153 RESID 25 (K): CA 58.134 58.134 58.587 -0.453 RESID 25 (K): CB 32.270 32.270 31.673 0.597 RESID 25 (K): H 8.291 8.291 7.421 0.870 RESID 26 (S): N 113.558 113.558 113.803 -0.245 RESID 26 (S): HA 4.541 4.541 4.356 0.185 RESID 26 (S): C 175.212 175.212 176.522 -1.310 RESID 26 (S): CA 59.813 59.813 60.177 -0.364 RESID 26 (S): CB 63.672 63.672 63.951 -0.279 RESID 26 (S): H 8.088 8.088 8.039 0.049 RESID 27 (S): N 116.456 116.456 118.841 -2.385 RESID 27 (S): HA 4.534 4.534 4.293 0.241 RESID 27 (S): C 175.216 175.216 176.679 -1.463 RESID 27 (S): CA 60.042 60.042 61.268 -1.226 RESID 27 (S): CB 63.782 63.782 63.151 0.631 RESID 27 (S): H 8.025 8.025 8.673 -0.648 RESID 28 (G): N 108.769 108.769 107.737 1.032 RESID 28 (G): C 174.198 174.198 173.961 0.237 RESID 28 (G): CA 45.875 45.875 44.967 0.908 RESID 28 (G): H 8.051 8.051 8.184 -0.133 RESID 29 (A): N 121.719 121.719 122.709 -0.990 RESID 29 (A): HA 4.411 4.411 4.446 -0.035 RESID 29 (A): C 177.554 177.554 177.435 0.119 RESID 29 (A): CA 53.085 53.085 52.946 0.139 RESID 29 (A): CB 18.774 18.774 19.148 -0.374 RESID 29 (A): H 7.749 7.749 7.644 0.105 RESID 30 (L): N 118.220 118.220 112.813 5.407 RESID 30 (L): HA 4.546 4.546 4.742 -0.196 RESID 30 (L): C 176.978 176.978 177.310 -0.332 RESID 30 (L): CA 55.667 55.667 55.646 0.021 RESID 30 (L): CB 42.756 42.756 43.099 -0.343 RESID 30 (L): H 7.660 7.660 7.358 0.302 RESID 31 (I): N 118.934 118.934 122.555 -3.621 RESID 31 (I): HA 4.385 4.385 4.194 0.191 RESID 31 (I): C 175.025 175.025 174.733 0.292 RESID 31 (I): CA 62.676 62.676 66.008 -3.332 RESID 31 (I): CB 37.571 37.571 36.071 1.500 RESID 31 (I): H 7.446 7.446 7.506 -0.060 RESID 32 (P): HA 4.479 4.479 4.238 0.241 RESID 32 (P): C 177.601 177.601 177.979 -0.378 RESID 32 (P): CA 65.320 65.320 65.889 -0.569 RESID 32 (P): CB 31.235 31.235 30.783 0.452 RESID 33 (A): N 118.822 118.822 121.761 -2.939 RESID 33 (A): HA 4.367 4.367 4.116 0.251 RESID 33 (A): C 179.269 179.269 179.691 -0.422 RESID 33 (A): CA 54.817 54.817 55.131 -0.314 RESID 33 (A): CB 17.892 17.892 18.361 -0.469 RESID 33 (A): H 7.293 7.293 7.680 -0.387 RESID 34 (I): N 116.953 116.953 119.096 -2.143 RESID 34 (I): HA 4.090 4.090 3.683 0.407 RESID 34 (I): C 177.061 177.061 178.424 -1.363 RESID 34 (I): CA 63.985 63.985 64.895 -0.910 RESID 34 (I): CB 38.119 38.119 37.129 0.990 RESID 34 (I): H 7.766 7.766 8.036 -0.270 RESID 35 (Y): N 118.432 118.432 119.427 -0.995 RESID 35 (Y): HA 4.368 4.368 4.075 0.293 RESID 35 (Y): C 178.052 178.052 178.592 -0.540 RESID 35 (Y): CA 61.122 61.122 62.493 -1.371 RESID 35 (Y): CB 37.936 37.936 38.358 -0.422 RESID 35 (Y): H 7.988 7.988 7.823 0.165 RESID 36 (M): N 117.042 117.042 118.096 -1.054 RESID 36 (M): HA 4.534 4.534 4.197 0.337 RESID 36 (M): C 177.734 177.734 178.776 -1.042 RESID 36 (M): CA 58.272 58.272 57.743 0.529 RESID 36 (M): CB 31.979 31.979 32.126 -0.146 RESID 36 (M): H 7.934 7.934 8.577 -0.643 RESID 37 (L): N 120.539 120.539 120.187 0.352 RESID 37 (L): HA 4.343 4.343 4.054 0.289 RESID 37 (L): C 178.746 178.746 178.442 0.304 RESID 37 (L): CA 58.712 58.712 58.107 0.605 RESID 37 (L): CB 42.038 42.038 42.088 -0.050 RESID 37 (L): H 8.013 8.013 8.439 -0.426 RESID 38 (V): N 117.729 117.729 116.845 0.884 RESID 38 (V): HA 3.777 3.777 3.882 -0.105 RESID 38 (V): C 179.009 179.009 176.915 2.094 RESID 38 (V): CA 67.199 67.199 64.574 2.625 RESID 38 (V): CB 31.665 31.665 32.377 -0.712 RESID 38 (V): H 8.360 8.360 7.795 0.565 RESID 39 (F): N 120.549 120.549 122.833 -2.284 RESID 39 (F): HA 4.425 4.425 4.484 -0.059 RESID 39 (F): C 179.129 179.129 177.070 2.059 RESID 39 (F): CA 61.522 61.522 61.242 0.280 RESID 39 (F): CB 39.103 39.103 40.514 -1.411 RESID 39 (F): H 8.225 8.225 7.948 0.277 RESID 40 (L): N 122.778 122.778 116.260 6.518 RESID 40 (L): HA 4.167 4.167 4.350 -0.183 RESID 40 (L): C 180.673 180.673 177.180 3.493 RESID 40 (L): CA 58.638 58.638 57.118 1.520 RESID 40 (L): CB 42.164 42.164 41.167 0.997 RESID 40 (L): H 8.874 8.874 8.437 0.437 RESID 41 (L): N 122.144 122.144 119.730 2.414 RESID 41 (L): HA 4.236 4.236 4.354 -0.118 RESID 41 (L): C 180.709 180.709 178.262 2.447 RESID 41 (L): CA 58.470 58.470 56.486 1.984 RESID 41 (L): CB 41.778 41.778 42.412 -0.634 RESID 41 (L): H 9.193 9.193 7.530 1.663 RESID 42 (G): N 107.124 107.124 103.998 3.126 RESID 42 (G): C 176.537 176.537 174.605 1.932 RESID 42 (G): CA 46.733 46.733 45.849 0.884 RESID 42 (G): H 8.755 8.755 7.753 1.002 RESID 43 (T): N 113.411 113.411 114.708 -1.297 RESID 43 (T): HA 4.299 4.299 4.495 -0.196 RESID 43 (T): C 176.797 176.797 173.958 2.839 RESID 43 (T): CA 64.990 64.990 61.000 3.990 RESID 43 (T): CB 69.731 69.731 68.824 0.907 RESID 43 (T): H 8.179 8.179 7.591 0.588 RESID 44 (T): N 114.667 114.667 116.875 -2.208 RESID 44 (T): HA 4.366 4.366 4.547 -0.181 RESID 44 (T): C 176.375 176.375 175.268 1.107 RESID 44 (T): CA 64.833 64.833 64.557 0.276 RESID 44 (T): CB 69.988 69.988 70.891 -0.903 RESID 44 (T): H 8.026 8.026 7.716 0.310 RESID 45 (G): N 109.336 109.336 109.517 -0.181 RESID 45 (G): C 174.924 174.924 174.782 0.142 RESID 45 (G): CA 46.727 46.727 45.288 1.438 RESID 45 (G): H 8.261 8.261 8.193 0.068 RESID 46 (N): N 117.547 117.547 119.219 -1.672 RESID 46 (N): HA 4.739 4.739 4.542 0.197 RESID 46 (N): C 176.815 176.815 177.173 -0.358 RESID 46 (N): CA 55.350 55.350 55.255 0.094 RESID 46 (N): CB 38.493 38.493 37.821 0.672 RESID 46 (N): H 8.083 8.083 7.916 0.167 RESID 47 (G): N 106.960 106.960 108.715 -1.755 RESID 47 (G): C 175.001 175.001 176.084 -1.083 RESID 47 (G): CA 46.987 46.987 46.819 0.168 RESID 47 (G): H 8.318 8.318 8.406 -0.088 RESID 48 (L): N 120.991 120.991 121.952 -0.961 RESID 48 (L): HA 4.489 4.489 4.131 0.358 RESID 48 (L): C 180.375 180.375 178.542 1.833 RESID 48 (L): CA 58.248 58.248 57.445 0.803 RESID 48 (L): CB 42.047 42.047 41.998 0.049 RESID 48 (L): H 7.999 7.999 7.660 0.339 RESID 49 (V): N 121.040 121.040 119.324 1.716 RESID 49 (V): HA 3.833 3.833 3.689 0.144 RESID 49 (V): C 178.016 178.016 178.069 -0.053 RESID 49 (V): CA 67.217 67.217 66.949 0.268 RESID 49 (V): CB 31.940 31.940 31.399 0.541 RESID 49 (V): H 7.989 7.989 7.475 0.514 RESID 50 (L): N 119.986 119.986 119.168 0.818 RESID 50 (L): HA 4.197 4.197 3.971 0.226 RESID 50 (L): C 178.823 178.823 179.453 -0.630 RESID 50 (L): CA 58.690 58.690 57.949 0.741 RESID 50 (L): CB 41.665 41.665 41.267 0.399 RESID 50 (L): H 7.926 7.926 8.202 -0.276 RESID 51 (W): N 117.842 117.842 120.497 -2.655 RESID 51 (W): HA 4.687 4.687 4.290 0.397 RESID 51 (W): C 178.729 178.729 178.864 -0.135 RESID 51 (W): CA 60.380 60.380 61.029 -0.649 RESID 51 (W): CB 29.541 29.541 29.525 0.016 RESID 51 (W): H 8.525 8.525 8.186 0.339 RESID 52 (T): N 114.722 114.722 117.829 -3.107 RESID 52 (T): HA 4.007 4.007 3.458 0.549 RESID 52 (T): C 176.228 176.228 176.589 -0.361 RESID 52 (T): CA 67.517 67.517 67.469 0.048 RESID 52 (T): CB 69.051 69.051 68.686 0.365 RESID 52 (T): H 8.248 8.248 8.717 -0.469 RESID 53 (V): N 123.008 123.008 121.358 1.650 RESID 53 (V): HA 3.748 3.748 3.631 0.117 RESID 53 (V): C 178.474 178.474 177.619 0.855 RESID 53 (V): CA 67.455 67.455 66.725 0.730 RESID 53 (V): CB 31.840 31.840 31.191 0.649 RESID 53 (V): H 8.634 8.634 8.764 -0.130 RESID 54 (F): N 119.554 119.554 118.427 1.127 RESID 54 (F): HA 4.410 4.410 4.065 0.345 RESID 54 (F): C 179.173 179.173 176.797 2.376 RESID 54 (F): CA 61.087 61.087 61.882 -0.795 RESID 54 (F): CB 38.790 38.790 38.645 0.145 RESID 54 (F): H 8.860 8.860 7.750 1.110 RESID 55 (R): N 118.355 118.355 116.929 1.426 RESID 55 (R): HA 4.120 4.120 3.971 0.149 RESID 55 (R): C 178.719 178.719 178.466 0.253 RESID 55 (R): CA 58.976 58.976 55.695 3.281 RESID 55 (R): CB 30.078 30.078 29.340 0.738 RESID 55 (R): H 8.296 8.296 7.992 0.304 RESID 56 (K): N 119.698 119.698 122.354 -2.656 RESID 56 (K): HA 4.293 4.293 4.193 0.100 RESID 56 (K): C 178.742 178.742 178.472 0.270 RESID 56 (K): CA 59.051 59.051 59.323 -0.272 RESID 56 (K): CB 32.771 32.771 32.313 0.458 RESID 56 (K): H 8.377 8.377 8.242 0.135 RESID 57 (K): N 119.104 119.104 116.232 2.872 RESID 57 (K): HA 4.345 4.345 4.332 0.013 RESID 57 (K): C 178.311 178.311 179.326 -1.015 RESID 57 (K): CA 58.132 58.132 58.237 -0.105 RESID 57 (K): CB 32.690 32.690 32.813 -0.123 RESID 57 (K): H 8.610 8.610 8.107 0.503 RESID 58 (G): N 106.684 106.684 108.108 -1.424 RESID 58 (G): C 174.451 174.451 175.878 -1.427 RESID 58 (G): CA 45.913 45.913 46.595 -0.682 RESID 58 (G): H 8.154 8.154 7.627 0.527 RESID 59 (H): N 116.995 116.995 121.974 -4.979 RESID 59 (H): HA 4.775 4.775 4.246 0.529 RESID 59 (H): C 174.529 174.529 177.151 -2.622 RESID 59 (H): CA 56.140 56.140 59.146 -3.006 RESID 59 (H): CB 28.627 28.627 29.669 -1.042 RESID 59 (H): H 8.106 8.106 8.146 -0.040 RESID 60 (H): N 117.887 117.887 118.286 -0.399 RESID 60 (H): HA 4.846 4.846 4.284 0.562 RESID 60 (H): C 174.247 174.247 176.503 -2.256 RESID 60 (H): CA 55.907 55.907 58.538 -2.631 RESID 60 (H): CB 29.050 29.050 29.704 -0.654 RESID 60 (H): H 8.425 8.425 7.619 0.806 RESID 61 (H): N 118.329 118.329 116.509 1.820 RESID 61 (H): HA 4.873 4.873 4.621 0.252 RESID 61 (H): C 174.139 174.139 175.322 -1.183 RESID 61 (H): CA 55.794 55.794 56.568 -0.774 RESID 61 (H): CB 29.270 29.270 30.375 -1.105 RESID 61 (H): H 8.573 8.573 8.480 0.093 RESID 62 (H): N 118.968 118.968 117.576 1.392 RESID 62 (H): HA 4.875 4.875 4.286 0.589 RESID 62 (H): C 173.827 173.827 177.265 -3.438 RESID 62 (H): CA 55.768 55.768 59.807 -4.039 RESID 62 (H): CB 29.268 29.268 28.459 0.809 RESID 62 (H): H 8.662 8.662 8.607 0.055 RESID 63 (H): N 118.949 118.949 121.666 -2.717 RESID 63 (H): HA 4.850 4.850 4.819 0.031 RESID 63 (H): C 173.433 173.433 175.112 -1.679 RESID 63 (H): CA 55.789 55.789 54.224 1.565 RESID 63 (H): CB 29.462 29.462 27.822 1.641 RESID 63 (H): H 8.518 8.518 8.990 -0.472 N HA C CA CB H RESID 3 (E): 1.368 0.109 0.465 0.025 -1.477 0.035 RESID 4 (G): 0.779 ----- -0.609 0.682 ----- -0.636 RESID 5 (G): -1.440 ----- -0.479 -0.951 ----- -0.705 RESID 6 (D): -2.604 0.299 -0.543 -1.190 -3.130 -0.139 RESID 7 (F): -2.188 0.068 0.859 0.471 0.156 -0.274 RESID 8 (D): -3.705 -0.019 0.009 0.479 -1.927 -0.100 RESID 9 (N): 0.112 0.467 -0.623 -0.250 -0.043 0.592 RESID 10 (Y): 1.685 0.386 0.694 -0.820 -0.030 -0.571 RESID 11 (Y): 0.269 0.488 1.391 -0.354 1.542 -0.279 RESID 12 (G): 4.409 ----- 1.280 0.722 ----- -0.096 RESID 13 (A): 1.194 0.005 1.352 1.036 -1.091 0.179 RESID 14 (D): -2.734 0.234 -2.158 -1.759 -2.366 -0.048 RESID 15 (N): 0.985 0.295 -0.579 -1.491 0.221 -0.294 RESID 16 (Q): 4.568 0.161 0.165 0.449 0.169 0.287 RESID 17 (S): -1.779 0.302 -1.268 -0.115 0.229 0.654 RESID 18 (E): -1.026 0.405 -0.368 -1.005 -0.801 -0.510 RESID 19 (C): 1.930 0.155 -0.356 0.176 -0.427 0.055 RESID 20 (E): 1.337 -0.037 -0.953 0.750 -1.928 -0.187 RESID 21 (Y): -3.917 0.201 0.071 -1.899 -0.235 -0.103 RESID 22 (T): 1.671 0.126 1.145 -0.080 0.883 0.098 RESID 23 (D): 0.789 0.056 -1.064 -1.844 -4.121 1.086 RESID 24 (W): -1.440 0.602 0.748 -1.644 -0.481 -0.499 RESID 25 (K): 2.911 1.229 -0.153 -0.453 0.597 0.870 RESID 26 (S): -0.245 0.185 -1.310 -0.364 -0.279 0.049 RESID 27 (S): -2.385 0.241 -1.463 -1.226 0.631 -0.648 RESID 28 (G): 1.032 ----- 0.237 0.908 ----- -0.133 RESID 29 (A): -0.990 -0.035 0.119 0.139 -0.374 0.105 RESID 30 (L): 5.407 -0.196 -0.332 0.021 -0.343 0.302 RESID 31 (I): -3.621 0.191 0.292 -3.332 1.500 -0.060 RESID 32 (P): ----- 0.241 -0.378 -0.569 0.452 ----- RESID 33 (A): -2.939 0.251 -0.422 -0.314 -0.469 -0.387 RESID 34 (I): -2.143 0.407 -1.363 -0.910 0.990 -0.270 RESID 35 (Y): -0.995 0.293 -0.540 -1.371 -0.422 0.165 RESID 36 (M): -1.054 0.337 -1.042 0.529 -0.146 -0.643 RESID 37 (L): 0.352 0.289 0.304 0.605 -0.050 -0.426 RESID 38 (V): 0.884 -0.105 2.094 2.625 -0.712 0.565 RESID 39 (F): -2.284 -0.059 2.059 0.280 -1.411 0.277 RESID 40 (L): 6.518 -0.183 3.493 1.520 0.997 0.437 RESID 41 (L): 2.414 -0.118 2.447 1.984 -0.634 1.663 RESID 42 (G): 3.126 ----- 1.932 0.884 ----- 1.002 RESID 43 (T): -1.297 -0.196 2.839 3.990 0.907 0.588 RESID 44 (T): -2.208 -0.181 1.107 0.276 -0.903 0.310 RESID 45 (G): -0.181 ----- 0.142 1.438 ----- 0.068 RESID 46 (N): -1.672 0.197 -0.358 0.094 0.672 0.167 RESID 47 (G): -1.755 ----- -1.083 0.168 ----- -0.088 RESID 48 (L): -0.961 0.358 1.833 0.803 0.049 0.339 RESID 49 (V): 1.716 0.144 -0.053 0.268 0.541 0.514 RESID 50 (L): 0.818 0.226 -0.630 0.741 0.399 -0.276 RESID 51 (W): -2.655 0.397 -0.135 -0.649 0.016 0.339 RESID 52 (T): -3.107 0.549 -0.361 0.048 0.365 -0.469 RESID 53 (V): 1.650 0.117 0.855 0.730 0.649 -0.130 RESID 54 (F): 1.127 0.345 2.376 -0.795 0.145 1.110 RESID 55 (R): 1.426 0.149 0.253 3.281 0.738 0.304 RESID 56 (K): -2.656 0.100 0.270 -0.272 0.458 0.135 RESID 57 (K): 2.872 0.013 -1.015 -0.105 -0.123 0.503 RESID 58 (G): -1.424 ----- -1.427 -0.682 ----- 0.527 RESID 59 (H): -4.979 0.529 -2.622 -3.006 -1.042 -0.040 RESID 60 (H): -0.399 0.562 -2.256 -2.631 -0.654 0.806 RESID 61 (H): 1.820 0.252 -1.183 -0.774 -1.105 0.093 RESID 62 (H): 1.392 0.589 -3.438 -4.039 0.809 0.055 RESID 63 (H): -2.717 0.031 -1.679 1.565 1.641 -0.472 DATA CS_STAT_INFO N RMS: 2.383 ppm Count: 61 Average Difference: 0.115 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 66 Average Difference: -0.193 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 62 Average Difference: 0.032 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 62 Average Difference: 0.114 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 54 Average Difference: 0.225 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 61 Average Difference: -0.099 +/- 0.486 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 119.242 3.080 RESID 2 (E): HA 4.678 4.678 4.048 0.630 RESID 2 (E): C 175.160 175.160 175.960 -0.800 RESID 2 (E): CA 56.093 56.093 57.335 -1.242 RESID 2 (E): CB 29.175 29.175 29.828 -0.653 RESID 2 (E): H 8.641 8.641 8.381 0.260 RESID 3 (E): N 121.391 121.391 119.774 1.617 RESID 3 (E): HA 4.630 4.630 4.184 0.446 RESID 3 (E): C 176.097 176.097 177.635 -1.538 RESID 3 (E): CA 56.087 56.087 56.358 -0.271 RESID 3 (E): CB 29.184 29.184 30.024 -0.840 RESID 3 (E): H 8.448 8.448 8.328 0.120 RESID 4 (G): N 109.002 109.002 109.489 -0.487 RESID 4 (G): C 174.407 174.407 173.534 0.873 RESID 4 (G): CA 45.445 45.445 44.898 0.547 RESID 4 (G): H 8.333 8.333 8.703 -0.370 RESID 5 (G): N 107.419 107.419 108.157 -0.738 RESID 5 (G): C 173.914 173.914 172.407 1.507 RESID 5 (G): CA 45.490 45.490 45.561 -0.071 RESID 5 (G): H 8.120 8.120 7.595 0.525 RESID 6 (D): N 117.918 117.918 119.744 -1.826 RESID 6 (D): HA 4.906 4.906 4.855 0.051 RESID 6 (D): C 175.114 175.114 175.919 -0.805 RESID 6 (D): CA 53.119 53.119 53.421 -0.302 RESID 6 (D): CB 37.959 37.959 40.776 -2.817 RESID 6 (D): H 8.204 8.204 8.338 -0.134 RESID 7 (F): N 119.801 119.801 119.862 -0.061 RESID 7 (F): HA 4.710 4.710 4.126 0.584 RESID 7 (F): C 175.789 175.789 174.924 0.865 RESID 7 (F): CA 58.676 58.676 59.398 -0.723 RESID 7 (F): CB 39.169 39.169 38.865 0.304 RESID 7 (F): H 8.072 8.072 7.832 0.240 RESID 8 (D): N 117.963 117.963 120.699 -2.736 RESID 8 (D): HA 4.777 4.777 4.679 0.098 RESID 8 (D): C 174.919 174.919 175.771 -0.852 RESID 8 (D): CA 53.580 53.580 55.286 -1.706 RESID 8 (D): CB 37.723 37.723 40.897 -3.174 RESID 8 (D): H 8.184 8.184 8.796 -0.612 RESID 9 (N): N 117.736 117.736 116.872 0.864 RESID 9 (N): HA 4.790 4.790 4.342 0.448 RESID 9 (N): C 174.974 174.974 174.075 0.899 RESID 9 (N): CA 53.736 53.736 54.378 -0.642 RESID 9 (N): CB 38.570 38.570 38.135 0.435 RESID 9 (N): H 8.080 8.080 7.977 0.103 RESID 10 (Y): N 119.580 119.580 119.340 0.240 RESID 10 (Y): HA 4.626 4.626 4.121 0.505 RESID 10 (Y): C 175.935 175.935 174.530 1.405 RESID 10 (Y): CA 58.779 58.779 59.554 -0.775 RESID 10 (Y): CB 38.514 38.514 37.263 1.251 RESID 10 (Y): H 7.869 7.869 8.426 -0.557 RESID 11 (Y): N 120.254 120.254 121.729 -1.475 RESID 11 (Y): HA 4.619 4.619 4.033 0.586 RESID 11 (Y): C 176.666 176.666 174.445 2.221 RESID 11 (Y): CA 58.856 58.856 58.644 0.212 RESID 11 (Y): CB 38.488 38.488 36.791 1.696 RESID 11 (Y): H 7.906 7.906 8.171 -0.265 RESID 12 (G): N 108.226 108.226 104.091 4.135 RESID 12 (G): C 174.314 174.314 173.275 1.039 RESID 12 (G): CA 45.780 45.780 46.646 -0.866 RESID 12 (G): H 7.817 7.817 7.817 -0.000 RESID 13 (A): N 122.970 122.970 122.499 0.471 RESID 13 (A): HA 4.470 4.470 4.146 0.324 RESID 13 (A): C 178.137 178.137 177.136 1.001 RESID 13 (A): CA 53.450 53.450 53.198 0.252 RESID 13 (A): CB 18.683 18.683 19.385 -0.702 RESID 13 (A): H 7.913 7.913 8.144 -0.231 RESID 14 (D): N 116.374 116.374 115.887 0.487 RESID 14 (D): HA 4.875 4.875 4.562 0.313 RESID 14 (D): C 175.450 175.450 176.729 -1.279 RESID 14 (D): CA 53.640 53.640 54.032 -0.392 RESID 14 (D): CB 37.862 37.862 40.816 -2.954 RESID 14 (D): H 8.348 8.348 8.154 0.194 RESID 15 (N): N 118.423 118.423 118.154 0.269 RESID 15 (N): HA 4.870 4.870 4.219 0.651 RESID 15 (N): C 176.054 176.054 175.616 0.438 RESID 15 (N): CA 54.428 54.428 55.222 -0.794 RESID 15 (N): CB 38.682 38.682 38.252 0.430 RESID 15 (N): H 8.272 8.272 8.274 -0.002 RESID 16 (Q): N 120.129 120.129 113.733 6.396 RESID 16 (Q): HA 4.416 4.416 4.221 0.195 RESID 16 (Q): C 177.337 177.337 176.471 0.866 RESID 16 (Q): CA 58.256 58.256 57.146 1.110 RESID 16 (Q): CB 28.784 28.784 28.740 0.044 RESID 16 (Q): H 8.481 8.481 7.939 0.542 RESID 17 (S): N 115.051 115.051 116.878 -1.827 RESID 17 (S): HA 4.505 4.505 4.505 -0.000 RESID 17 (S): C 175.596 175.596 175.961 -0.365 RESID 17 (S): CA 60.767 60.767 60.109 0.658 RESID 17 (S): CB 63.325 63.325 64.282 -0.957 RESID 17 (S): H 8.380 8.380 8.194 0.186 RESID 18 (E): N 120.901 120.901 121.844 -0.943 RESID 18 (E): HA 4.459 4.459 4.016 0.443 RESID 18 (E): C 177.867 177.867 178.461 -0.594 RESID 18 (E): CA 58.223 58.223 59.328 -1.105 RESID 18 (E): CB 28.065 28.065 29.214 -1.149 RESID 18 (E): H 8.233 8.233 7.986 0.247 RESID 19 (C): N 118.899 118.899 115.498 3.401 RESID 19 (C): HA 4.476 4.476 4.329 0.147 RESID 19 (C): C 175.896 175.896 176.697 -0.801 RESID 19 (C): CA 61.262 61.262 61.401 -0.139 RESID 19 (C): CB 27.059 27.059 28.158 -1.099 RESID 19 (C): H 8.245 8.245 8.298 -0.053 RESID 20 (E): N 120.324 120.324 120.683 -0.359 RESID 20 (E): HA 4.327 4.327 4.305 0.022 RESID 20 (E): C 177.163 177.163 178.040 -0.877 RESID 20 (E): CA 58.372 58.372 58.301 0.071 RESID 20 (E): CB 28.044 28.044 29.689 -1.645 RESID 20 (E): H 8.299 8.299 8.414 -0.115 RESID 21 (Y): N 118.601 118.601 121.472 -2.871 RESID 21 (Y): HA 4.605 4.605 4.351 0.254 RESID 21 (Y): C 177.166 177.166 176.783 0.383 RESID 21 (Y): CA 60.406 60.406 61.946 -1.540 RESID 21 (Y): CB 38.478 38.478 38.795 -0.317 RESID 21 (Y): H 8.165 8.165 8.897 -0.732 RESID 22 (T): N 112.362 112.362 110.669 1.693 RESID 22 (T): HA 4.203 4.203 4.152 0.051 RESID 22 (T): C 176.226 176.226 175.249 0.977 RESID 22 (T): CA 64.825 64.825 63.407 1.418 RESID 22 (T): CB 69.471 69.471 67.907 1.564 RESID 22 (T): H 8.063 8.063 8.105 -0.042 RESID 23 (D): N 121.414 121.414 119.708 1.706 RESID 23 (D): HA 4.743 4.743 4.845 -0.102 RESID 23 (D): C 176.664 176.664 176.613 0.051 RESID 23 (D): CA 55.159 55.159 55.502 -0.343 RESID 23 (D): CB 37.475 37.475 42.995 -5.520 RESID 23 (D): H 8.355 8.355 8.324 0.031 RESID 24 (W): N 121.858 121.858 123.377 -1.519 RESID 24 (W): HA 4.640 4.640 4.340 0.300 RESID 24 (W): C 178.311 178.311 177.577 0.734 RESID 24 (W): CA 59.644 59.644 61.036 -1.392 RESID 24 (W): CB 28.743 28.743 29.683 -0.941 RESID 24 (W): H 8.363 8.363 8.769 -0.406 RESID 25 (K): N 120.099 120.099 120.101 -0.002 RESID 25 (K): HA 4.076 4.076 2.319 1.757 RESID 25 (K): C 177.946 177.946 177.535 0.411 RESID 25 (K): CA 58.134 58.134 58.140 -0.006 RESID 25 (K): CB 32.270 32.270 31.385 0.885 RESID 25 (K): H 8.291 8.291 7.387 0.904 RESID 26 (S): N 113.558 113.558 110.373 3.185 RESID 26 (S): HA 4.541 4.541 4.253 0.288 RESID 26 (S): C 175.212 175.212 174.012 1.200 RESID 26 (S): CA 59.813 59.813 57.582 2.231 RESID 26 (S): CB 63.672 63.672 63.367 0.305 RESID 26 (S): H 8.088 8.088 7.718 0.370 RESID 27 (S): N 116.456 116.456 116.733 -0.277 RESID 27 (S): HA 4.534 4.534 4.001 0.533 RESID 27 (S): C 175.216 175.216 174.478 0.738 RESID 27 (S): CA 60.042 60.042 58.993 1.049 RESID 27 (S): CB 63.782 63.782 61.630 2.152 RESID 27 (S): H 8.025 8.025 7.226 0.799 RESID 28 (G): N 108.769 108.769 108.059 0.710 RESID 28 (G): C 174.198 174.198 174.636 -0.438 RESID 28 (G): CA 45.875 45.875 45.265 0.610 RESID 28 (G): H 8.051 8.051 8.542 -0.491 RESID 29 (A): N 121.719 121.719 119.909 1.810 RESID 29 (A): HA 4.411 4.411 3.902 0.509 RESID 29 (A): C 177.554 177.554 177.375 0.179 RESID 29 (A): CA 53.085 53.085 53.566 -0.481 RESID 29 (A): CB 18.774 18.774 17.498 1.276 RESID 29 (A): H 7.749 7.749 7.908 -0.159 RESID 30 (L): N 118.220 118.220 112.182 6.038 RESID 30 (L): HA 4.546 4.546 4.602 -0.056 RESID 30 (L): C 176.978 176.978 177.953 -0.975 RESID 30 (L): CA 55.667 55.667 56.496 -0.829 RESID 30 (L): CB 42.756 42.756 42.770 -0.014 RESID 30 (L): H 7.660 7.660 7.253 0.407 RESID 31 (I): N 118.934 118.934 120.351 -1.417 RESID 31 (I): HA 4.385 4.385 4.097 0.288 RESID 31 (I): C 175.025 175.025 174.935 0.090 RESID 31 (I): CA 62.676 62.676 66.297 -3.621 RESID 31 (I): CB 37.571 37.571 35.416 2.155 RESID 31 (I): H 7.446 7.446 7.418 0.028 RESID 32 (P): HA 4.479 4.479 4.157 0.322 RESID 32 (P): C 177.601 177.601 177.878 -0.277 RESID 32 (P): CA 65.320 65.320 65.900 -0.580 RESID 32 (P): CB 31.235 31.235 30.556 0.679 RESID 33 (A): N 118.822 118.822 122.225 -3.403 RESID 33 (A): HA 4.367 4.367 4.038 0.329 RESID 33 (A): C 179.269 179.269 179.611 -0.342 RESID 33 (A): CA 54.817 54.817 55.152 -0.335 RESID 33 (A): CB 17.892 17.892 18.188 -0.296 RESID 33 (A): H 7.293 7.293 8.026 -0.733 RESID 34 (I): N 116.953 116.953 119.095 -2.142 RESID 34 (I): HA 4.090 4.090 3.627 0.463 RESID 34 (I): C 177.061 177.061 178.347 -1.286 RESID 34 (I): CA 63.985 63.985 65.026 -1.041 RESID 34 (I): CB 38.119 38.119 37.057 1.062 RESID 34 (I): H 7.766 7.766 7.823 -0.057 RESID 35 (Y): N 118.432 118.432 119.231 -0.799 RESID 35 (Y): HA 4.368 4.368 4.002 0.366 RESID 35 (Y): C 178.052 178.052 178.586 -0.534 RESID 35 (Y): CA 61.122 61.122 62.323 -1.201 RESID 35 (Y): CB 37.936 37.936 38.283 -0.347 RESID 35 (Y): H 7.988 7.988 7.736 0.252 RESID 36 (M): N 117.042 117.042 117.367 -0.325 RESID 36 (M): HA 4.534 4.534 4.164 0.370 RESID 36 (M): C 177.734 177.734 178.830 -1.096 RESID 36 (M): CA 58.272 58.272 57.876 0.396 RESID 36 (M): CB 31.979 31.979 32.079 -0.100 RESID 36 (M): H 7.934 7.934 8.488 -0.554 RESID 37 (L): N 120.539 120.539 120.194 0.345 RESID 37 (L): HA 4.343 4.343 4.061 0.282 RESID 37 (L): C 178.746 178.746 178.649 0.097 RESID 37 (L): CA 58.712 58.712 58.320 0.392 RESID 37 (L): CB 42.038 42.038 42.113 -0.075 RESID 37 (L): H 8.013 8.013 8.450 -0.437 RESID 38 (V): N 117.729 117.729 116.530 1.199 RESID 38 (V): HA 3.777 3.777 3.951 -0.174 RESID 38 (V): C 179.009 179.009 176.317 2.692 RESID 38 (V): CA 67.199 67.199 64.408 2.791 RESID 38 (V): CB 31.665 31.665 32.126 -0.461 RESID 38 (V): H 8.360 8.360 7.959 0.401 RESID 39 (F): N 120.549 120.549 122.282 -1.733 RESID 39 (F): HA 4.425 4.425 4.467 -0.042 RESID 39 (F): C 179.129 179.129 177.166 1.963 RESID 39 (F): CA 61.522 61.522 61.114 0.408 RESID 39 (F): CB 39.103 39.103 40.936 -1.833 RESID 39 (F): H 8.225 8.225 8.180 0.045 RESID 40 (L): N 122.778 122.778 115.396 7.382 RESID 40 (L): HA 4.167 4.167 4.224 -0.057 RESID 40 (L): C 180.673 180.673 177.258 3.415 RESID 40 (L): CA 58.638 58.638 57.592 1.046 RESID 40 (L): CB 42.164 42.164 41.523 0.641 RESID 40 (L): H 8.874 8.874 8.454 0.420 RESID 41 (L): N 122.144 122.144 116.054 6.090 RESID 41 (L): HA 4.236 4.236 4.621 -0.385 RESID 41 (L): C 180.709 180.709 178.141 2.568 RESID 41 (L): CA 58.470 58.470 55.147 3.323 RESID 41 (L): CB 41.778 41.778 43.147 -1.369 RESID 41 (L): H 9.193 9.193 7.855 1.338 RESID 42 (G): N 107.124 107.124 106.152 0.972 RESID 42 (G): C 176.537 176.537 174.663 1.874 RESID 42 (G): CA 46.733 46.733 45.948 0.785 RESID 42 (G): H 8.755 8.755 7.714 1.041 RESID 43 (T): N 113.411 113.411 113.477 -0.066 RESID 43 (T): HA 4.299 4.299 4.378 -0.079 RESID 43 (T): C 176.797 176.797 173.413 3.384 RESID 43 (T): CA 64.990 64.990 61.151 3.839 RESID 43 (T): CB 69.731 69.731 69.134 0.597 RESID 43 (T): H 8.179 8.179 7.583 0.596 RESID 44 (T): N 114.667 114.667 115.277 -0.610 RESID 44 (T): HA 4.366 4.366 4.378 -0.012 RESID 44 (T): C 176.375 176.375 174.489 1.886 RESID 44 (T): CA 64.833 64.833 63.200 1.633 RESID 44 (T): CB 69.988 69.988 70.648 -0.660 RESID 44 (T): H 8.026 8.026 7.435 0.591 RESID 45 (G): N 109.336 109.336 108.761 0.575 RESID 45 (G): C 174.924 174.924 173.949 0.975 RESID 45 (G): CA 46.727 46.727 45.366 1.361 RESID 45 (G): H 8.261 8.261 7.904 0.357 RESID 46 (N): N 117.547 117.547 118.466 -0.919 RESID 46 (N): HA 4.739 4.739 4.799 -0.060 RESID 46 (N): C 176.815 176.815 176.631 0.184 RESID 46 (N): CA 55.350 55.350 54.178 1.172 RESID 46 (N): CB 38.493 38.493 39.465 -0.972 RESID 46 (N): H 8.083 8.083 7.713 0.370 RESID 47 (G): N 106.960 106.960 110.869 -3.909 RESID 47 (G): C 175.001 175.001 176.432 -1.431 RESID 47 (G): CA 46.987 46.987 47.431 -0.444 RESID 47 (G): H 8.318 8.318 8.093 0.225 RESID 48 (L): N 120.991 120.991 121.829 -0.838 RESID 48 (L): HA 4.489 4.489 4.118 0.371 RESID 48 (L): C 180.375 180.375 178.746 1.629 RESID 48 (L): CA 58.248 58.248 57.387 0.861 RESID 48 (L): CB 42.047 42.047 41.570 0.477 RESID 48 (L): H 7.999 7.999 7.987 0.012 RESID 49 (V): N 121.040 121.040 118.127 2.913 RESID 49 (V): HA 3.833 3.833 3.627 0.206 RESID 49 (V): C 178.016 178.016 178.173 -0.157 RESID 49 (V): CA 67.217 67.217 66.934 0.283 RESID 49 (V): CB 31.940 31.940 31.650 0.290 RESID 49 (V): H 7.989 7.989 7.806 0.183 RESID 50 (L): N 119.986 119.986 118.476 1.510 RESID 50 (L): HA 4.197 4.197 3.934 0.263 RESID 50 (L): C 178.823 178.823 179.368 -0.545 RESID 50 (L): CA 58.690 58.690 57.557 1.133 RESID 50 (L): CB 41.665 41.665 41.128 0.537 RESID 50 (L): H 7.926 7.926 8.127 -0.201 RESID 51 (W): N 117.842 117.842 121.695 -3.853 RESID 51 (W): HA 4.687 4.687 4.373 0.314 RESID 51 (W): C 178.729 178.729 178.143 0.586 RESID 51 (W): CA 60.380 60.380 60.998 -0.618 RESID 51 (W): CB 29.541 29.541 30.094 -0.553 RESID 51 (W): H 8.525 8.525 8.261 0.264 RESID 52 (T): N 114.722 114.722 117.508 -2.786 RESID 52 (T): HA 4.007 4.007 3.667 0.340 RESID 52 (T): C 176.228 176.228 177.062 -0.834 RESID 52 (T): CA 67.517 67.517 67.646 -0.129 RESID 52 (T): CB 69.051 69.051 69.159 -0.108 RESID 52 (T): H 8.248 8.248 8.700 -0.452 RESID 53 (V): N 123.008 123.008 121.868 1.140 RESID 53 (V): HA 3.748 3.748 3.703 0.045 RESID 53 (V): C 178.474 178.474 177.284 1.190 RESID 53 (V): CA 67.455 67.455 67.057 0.398 RESID 53 (V): CB 31.840 31.840 31.434 0.406 RESID 53 (V): H 8.634 8.634 8.924 -0.290 RESID 54 (F): N 119.554 119.554 118.295 1.259 RESID 54 (F): HA 4.410 4.410 4.204 0.206 RESID 54 (F): C 179.173 179.173 176.781 2.392 RESID 54 (F): CA 61.087 61.087 60.415 0.672 RESID 54 (F): CB 38.790 38.790 38.335 0.455 RESID 54 (F): H 8.860 8.860 7.645 1.215 RESID 55 (R): N 118.355 118.355 117.172 1.183 RESID 55 (R): HA 4.120 4.120 4.016 0.104 RESID 55 (R): C 178.719 178.719 176.789 1.930 RESID 55 (R): CA 58.976 58.976 57.027 1.949 RESID 55 (R): CB 30.078 30.078 30.712 -0.635 RESID 55 (R): H 8.296 8.296 7.888 0.408 RESID 56 (K): N 119.698 119.698 117.903 1.795 RESID 56 (K): HA 4.293 4.293 4.393 -0.100 RESID 56 (K): C 178.742 178.742 177.187 1.555 RESID 56 (K): CA 59.051 59.051 58.026 1.025 RESID 56 (K): CB 32.771 32.771 33.340 -0.569 RESID 56 (K): H 8.377 8.377 7.880 0.497 RESID 57 (K): N 119.104 119.104 119.334 -0.230 RESID 57 (K): HA 4.345 4.345 4.439 -0.094 RESID 57 (K): C 178.311 178.311 177.174 1.137 RESID 57 (K): CA 58.132 58.132 57.370 0.762 RESID 57 (K): CB 32.690 32.690 33.915 -1.225 RESID 57 (K): H 8.610 8.610 8.161 0.449 RESID 58 (G): N 106.684 106.684 106.157 0.527 RESID 58 (G): C 174.451 174.451 175.547 -1.096 RESID 58 (G): CA 45.913 45.913 46.093 -0.180 RESID 58 (G): H 8.154 8.154 7.757 0.397 RESID 59 (H): N 116.995 116.995 117.571 -0.576 RESID 59 (H): HA 4.775 4.775 3.986 0.789 RESID 59 (H): C 174.529 174.529 173.623 0.906 RESID 59 (H): CA 56.140 56.140 57.206 -1.065 RESID 59 (H): CB 28.627 28.627 29.256 -0.629 RESID 59 (H): H 8.106 8.106 8.209 -0.103 RESID 60 (H): N 117.887 117.887 114.489 3.398 RESID 60 (H): HA 4.846 4.846 4.667 0.179 RESID 60 (H): C 174.247 174.247 174.411 -0.164 RESID 60 (H): CA 55.907 55.907 55.055 0.852 RESID 60 (H): CB 29.050 29.050 29.652 -0.603 RESID 60 (H): H 8.425 8.425 7.265 1.160 RESID 61 (H): N 118.329 118.329 118.383 -0.054 RESID 61 (H): HA 4.873 4.873 4.647 0.226 RESID 61 (H): C 174.139 174.139 174.251 -0.112 RESID 61 (H): CA 55.794 55.794 56.628 -0.834 RESID 61 (H): CB 29.270 29.270 30.761 -1.491 RESID 61 (H): H 8.573 8.573 8.362 0.211 RESID 62 (H): N 118.968 118.968 118.600 0.368 RESID 62 (H): HA 4.875 4.875 4.499 0.376 RESID 62 (H): C 173.827 173.827 173.948 -0.121 RESID 62 (H): CA 55.768 55.768 56.649 -0.881 RESID 62 (H): CB 29.268 29.268 29.899 -0.631 RESID 62 (H): H 8.662 8.662 7.354 1.308 RESID 63 (H): N 118.949 118.949 121.006 -2.057 RESID 63 (H): HA 4.850 4.850 4.373 0.477 RESID 63 (H): C 173.433 173.433 174.688 -1.255 RESID 63 (H): CA 55.789 55.789 55.401 0.388 RESID 63 (H): CB 29.462 29.462 29.292 0.170 RESID 63 (H): H 8.518 8.518 8.531 -0.013 N HA C CA CB H RESID 3 (E): 1.617 0.446 -1.538 -0.271 -0.840 0.120 RESID 4 (G): -0.487 ----- 0.873 0.547 ----- -0.370 RESID 5 (G): -0.738 ----- 1.507 -0.071 ----- 0.525 RESID 6 (D): -1.826 0.051 -0.805 -0.302 -2.817 -0.134 RESID 7 (F): -0.061 0.584 0.865 -0.723 0.304 0.240 RESID 8 (D): -2.736 0.098 -0.852 -1.706 -3.174 -0.612 RESID 9 (N): 0.864 0.448 0.899 -0.642 0.435 0.103 RESID 10 (Y): 0.240 0.505 1.405 -0.775 1.251 -0.557 RESID 11 (Y): -1.475 0.586 2.221 0.212 1.696 -0.265 RESID 12 (G): 4.135 ----- 1.039 -0.866 ----- -0.000 RESID 13 (A): 0.471 0.324 1.001 0.252 -0.702 -0.231 RESID 14 (D): 0.487 0.313 -1.279 -0.392 -2.954 0.194 RESID 15 (N): 0.269 0.651 0.438 -0.794 0.430 -0.002 RESID 16 (Q): 6.396 0.195 0.866 1.110 0.044 0.542 RESID 17 (S): -1.827 -0.000 -0.365 0.658 -0.957 0.186 RESID 18 (E): -0.943 0.443 -0.594 -1.105 -1.149 0.247 RESID 19 (C): 3.401 0.147 -0.801 -0.139 -1.099 -0.053 RESID 20 (E): -0.359 0.022 -0.877 0.071 -1.645 -0.115 RESID 21 (Y): -2.871 0.254 0.383 -1.540 -0.317 -0.732 RESID 22 (T): 1.693 0.051 0.977 1.418 1.564 -0.042 RESID 23 (D): 1.706 -0.102 0.051 -0.343 -5.520 0.031 RESID 24 (W): -1.519 0.300 0.734 -1.392 -0.941 -0.406 RESID 25 (K): -0.002 1.757 0.411 -0.006 0.885 0.904 RESID 26 (S): 3.185 0.288 1.200 2.231 0.305 0.370 RESID 27 (S): -0.277 0.533 0.738 1.049 2.152 0.799 RESID 28 (G): 0.710 ----- -0.438 0.610 ----- -0.491 RESID 29 (A): 1.810 0.509 0.179 -0.481 1.276 -0.159 RESID 30 (L): 6.038 -0.056 -0.975 -0.829 -0.014 0.407 RESID 31 (I): -1.417 0.288 0.090 -3.621 2.155 0.028 RESID 32 (P): ----- 0.322 -0.277 -0.580 0.679 ----- RESID 33 (A): -3.403 0.329 -0.342 -0.335 -0.296 -0.733 RESID 34 (I): -2.142 0.463 -1.286 -1.041 1.062 -0.057 RESID 35 (Y): -0.799 0.366 -0.534 -1.201 -0.347 0.252 RESID 36 (M): -0.325 0.370 -1.096 0.396 -0.100 -0.554 RESID 37 (L): 0.345 0.282 0.097 0.392 -0.075 -0.437 RESID 38 (V): 1.199 -0.174 2.692 2.791 -0.461 0.401 RESID 39 (F): -1.733 -0.042 1.963 0.408 -1.833 0.045 RESID 40 (L): 7.382 -0.057 3.415 1.046 0.641 0.420 RESID 41 (L): 6.090 -0.385 2.568 3.323 -1.369 1.338 RESID 42 (G): 0.972 ----- 1.874 0.785 ----- 1.041 RESID 43 (T): -0.066 -0.079 3.384 3.839 0.597 0.596 RESID 44 (T): -0.610 -0.012 1.886 1.633 -0.660 0.591 RESID 45 (G): 0.575 ----- 0.975 1.361 ----- 0.357 RESID 46 (N): -0.919 -0.060 0.184 1.172 -0.972 0.370 RESID 47 (G): -3.909 ----- -1.431 -0.444 ----- 0.225 RESID 48 (L): -0.838 0.371 1.629 0.861 0.477 0.012 RESID 49 (V): 2.913 0.206 -0.157 0.283 0.290 0.183 RESID 50 (L): 1.510 0.263 -0.545 1.133 0.537 -0.201 RESID 51 (W): -3.853 0.314 0.586 -0.618 -0.553 0.264 RESID 52 (T): -2.786 0.340 -0.834 -0.129 -0.108 -0.452 RESID 53 (V): 1.140 0.045 1.190 0.398 0.406 -0.290 RESID 54 (F): 1.259 0.206 2.392 0.672 0.455 1.215 RESID 55 (R): 1.183 0.104 1.930 1.949 -0.635 0.408 RESID 56 (K): 1.795 -0.100 1.555 1.025 -0.569 0.497 RESID 57 (K): -0.230 -0.094 1.137 0.762 -1.225 0.449 RESID 58 (G): 0.527 ----- -1.096 -0.180 ----- 0.397 RESID 59 (H): -0.576 0.789 0.906 -1.065 -0.629 -0.103 RESID 60 (H): 3.398 0.179 -0.164 0.852 -0.603 1.160 RESID 61 (H): -0.054 0.226 -0.112 -0.834 -1.491 0.211 RESID 62 (H): 0.368 0.376 -0.121 -0.881 -0.631 1.308 RESID 63 (H): -2.057 0.477 -1.255 0.388 0.170 -0.013 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 61 Average Difference: -0.425 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 66 Average Difference: -0.266 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 62 Average Difference: -0.446 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 62 Average Difference: -0.146 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 54 Average Difference: 0.325 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 61 Average Difference: -0.159 +/- 0.486 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 120.959 1.363 RESID 2 (E): HA 4.678 4.678 4.198 0.480 RESID 2 (E): C 175.160 175.160 175.186 -0.026 RESID 2 (E): CA 56.093 56.093 57.075 -0.982 RESID 2 (E): CB 29.175 29.175 29.868 -0.693 RESID 2 (E): H 8.641 8.641 8.397 0.244 RESID 3 (E): N 121.391 121.391 118.932 2.459 RESID 3 (E): HA 4.630 4.630 4.541 0.089 RESID 3 (E): C 176.097 176.097 175.560 0.537 RESID 3 (E): CA 56.087 56.087 56.169 -0.082 RESID 3 (E): CB 29.184 29.184 30.974 -1.790 RESID 3 (E): H 8.448 8.448 8.573 -0.125 RESID 4 (G): N 109.002 109.002 112.203 -3.201 RESID 4 (G): C 174.407 174.407 173.589 0.818 RESID 4 (G): CA 45.445 45.445 45.438 0.007 RESID 4 (G): H 8.333 8.333 8.696 -0.363 RESID 5 (G): N 107.419 107.419 106.320 1.099 RESID 5 (G): C 173.914 173.914 172.808 1.106 RESID 5 (G): CA 45.490 45.490 44.695 0.795 RESID 5 (G): H 8.120 8.120 8.161 -0.041 RESID 6 (D): N 117.918 117.918 120.460 -2.542 RESID 6 (D): HA 4.906 4.906 4.227 0.679 RESID 6 (D): C 175.114 175.114 174.716 0.398 RESID 6 (D): CA 53.119 53.119 52.698 0.421 RESID 6 (D): CB 37.959 37.959 41.223 -3.264 RESID 6 (D): H 8.204 8.204 8.084 0.120 RESID 7 (F): N 119.801 119.801 118.554 1.247 RESID 7 (F): HA 4.710 4.710 4.382 0.328 RESID 7 (F): C 175.789 175.789 176.756 -0.967 RESID 7 (F): CA 58.676 58.676 57.503 1.173 RESID 7 (F): CB 39.169 39.169 37.358 1.811 RESID 7 (F): H 8.072 8.072 6.635 1.437 RESID 8 (D): N 117.963 117.963 124.650 -6.687 RESID 8 (D): HA 4.777 4.777 4.428 0.349 RESID 8 (D): C 174.919 174.919 176.842 -1.923 RESID 8 (D): CA 53.580 53.580 55.162 -1.582 RESID 8 (D): CB 37.723 37.723 41.022 -3.299 RESID 8 (D): H 8.184 8.184 9.114 -0.930 RESID 9 (N): N 117.736 117.736 115.537 2.199 RESID 9 (N): HA 4.790 4.790 4.306 0.484 RESID 9 (N): C 174.974 174.974 175.139 -0.165 RESID 9 (N): CA 53.736 53.736 53.711 0.025 RESID 9 (N): CB 38.570 38.570 38.062 0.508 RESID 9 (N): H 8.080 8.080 7.903 0.177 RESID 10 (Y): N 119.580 119.580 117.224 2.356 RESID 10 (Y): HA 4.626 4.626 4.287 0.339 RESID 10 (Y): C 175.935 175.935 174.365 1.570 RESID 10 (Y): CA 58.779 58.779 61.339 -2.560 RESID 10 (Y): CB 38.514 38.514 37.548 0.966 RESID 10 (Y): H 7.869 7.869 8.942 -1.073 RESID 11 (Y): N 120.254 120.254 117.971 2.283 RESID 11 (Y): HA 4.619 4.619 4.452 0.167 RESID 11 (Y): C 176.666 176.666 174.444 2.222 RESID 11 (Y): CA 58.856 58.856 58.230 0.626 RESID 11 (Y): CB 38.488 38.488 39.361 -0.873 RESID 11 (Y): H 7.906 7.906 7.556 0.350 RESID 12 (G): N 108.226 108.226 106.344 1.882 RESID 12 (G): C 174.314 174.314 172.067 2.247 RESID 12 (G): CA 45.780 45.780 45.568 0.212 RESID 12 (G): H 7.817 7.817 7.866 -0.049 RESID 13 (A): N 122.970 122.970 121.602 1.368 RESID 13 (A): HA 4.470 4.470 4.608 -0.138 RESID 13 (A): C 178.137 178.137 176.814 1.323 RESID 13 (A): CA 53.450 53.450 52.256 1.194 RESID 13 (A): CB 18.683 18.683 19.519 -0.836 RESID 13 (A): H 7.913 7.913 8.023 -0.110 RESID 14 (D): N 116.374 116.374 117.653 -1.279 RESID 14 (D): HA 4.875 4.875 4.707 0.168 RESID 14 (D): C 175.450 175.450 177.159 -1.709 RESID 14 (D): CA 53.640 53.640 55.318 -1.678 RESID 14 (D): CB 37.862 37.862 40.076 -2.214 RESID 14 (D): H 8.348 8.348 8.241 0.107 RESID 15 (N): N 118.423 118.423 117.863 0.560 RESID 15 (N): HA 4.870 4.870 4.267 0.603 RESID 15 (N): C 176.054 176.054 175.982 0.072 RESID 15 (N): CA 54.428 54.428 56.329 -1.901 RESID 15 (N): CB 38.682 38.682 38.154 0.528 RESID 15 (N): H 8.272 8.272 8.374 -0.102 RESID 16 (Q): N 120.129 120.129 115.104 5.025 RESID 16 (Q): HA 4.416 4.416 4.243 0.173 RESID 16 (Q): C 177.337 177.337 177.712 -0.375 RESID 16 (Q): CA 58.256 58.256 57.760 0.496 RESID 16 (Q): CB 28.784 28.784 28.568 0.216 RESID 16 (Q): H 8.481 8.481 8.049 0.432 RESID 17 (S): N 115.051 115.051 118.606 -3.555 RESID 17 (S): HA 4.505 4.505 4.316 0.189 RESID 17 (S): C 175.596 175.596 176.407 -0.811 RESID 17 (S): CA 60.767 60.767 61.566 -0.799 RESID 17 (S): CB 63.325 63.325 63.081 0.244 RESID 17 (S): H 8.380 8.380 8.517 -0.137 RESID 18 (E): N 120.901 120.901 121.188 -0.287 RESID 18 (E): HA 4.459 4.459 4.064 0.395 RESID 18 (E): C 177.867 177.867 178.859 -0.992 RESID 18 (E): CA 58.223 58.223 58.988 -0.765 RESID 18 (E): CB 28.065 28.065 28.847 -0.782 RESID 18 (E): H 8.233 8.233 8.299 -0.066 RESID 19 (C): N 118.899 118.899 119.148 -0.249 RESID 19 (C): HA 4.476 4.476 4.347 0.129 RESID 19 (C): C 175.896 175.896 176.211 -0.315 RESID 19 (C): CA 61.262 61.262 61.374 -0.112 RESID 19 (C): CB 27.059 27.059 27.065 -0.006 RESID 19 (C): H 8.245 8.245 7.547 0.698 RESID 20 (E): N 120.324 120.324 118.717 1.607 RESID 20 (E): HA 4.327 4.327 4.372 -0.045 RESID 20 (E): C 177.163 177.163 177.442 -0.279 RESID 20 (E): CA 58.372 58.372 56.958 1.415 RESID 20 (E): CB 28.044 28.044 29.366 -1.322 RESID 20 (E): H 8.299 8.299 8.740 -0.441 RESID 21 (Y): N 118.601 118.601 121.087 -2.486 RESID 21 (Y): HA 4.605 4.605 4.209 0.396 RESID 21 (Y): C 177.166 177.166 177.075 0.091 RESID 21 (Y): CA 60.406 60.406 61.590 -1.184 RESID 21 (Y): CB 38.478 38.478 38.320 0.158 RESID 21 (Y): H 8.165 8.165 7.555 0.610 RESID 22 (T): N 112.362 112.362 110.341 2.021 RESID 22 (T): HA 4.203 4.203 4.301 -0.098 RESID 22 (T): C 176.226 176.226 175.704 0.522 RESID 22 (T): CA 64.825 64.825 64.165 0.660 RESID 22 (T): CB 69.471 69.471 68.659 0.812 RESID 22 (T): H 8.063 8.063 8.100 -0.037 RESID 23 (D): N 121.414 121.414 121.054 0.360 RESID 23 (D): HA 4.743 4.743 4.771 -0.028 RESID 23 (D): C 176.664 176.664 177.277 -0.613 RESID 23 (D): CA 55.159 55.159 56.094 -0.935 RESID 23 (D): CB 37.475 37.475 41.559 -4.084 RESID 23 (D): H 8.355 8.355 8.273 0.082 RESID 24 (W): N 121.858 121.858 122.415 -0.557 RESID 24 (W): HA 4.640 4.640 4.235 0.405 RESID 24 (W): C 178.311 178.311 177.671 0.640 RESID 24 (W): CA 59.644 59.644 60.498 -0.854 RESID 24 (W): CB 28.743 28.743 29.230 -0.487 RESID 24 (W): H 8.363 8.363 8.844 -0.481 RESID 25 (K): N 120.099 120.099 118.358 1.741 RESID 25 (K): HA 4.076 4.076 2.185 1.891 RESID 25 (K): C 177.946 177.946 177.574 0.372 RESID 25 (K): CA 58.134 58.134 58.224 -0.090 RESID 25 (K): CB 32.270 32.270 31.895 0.375 RESID 25 (K): H 8.291 8.291 7.669 0.622 RESID 26 (S): N 113.558 113.558 111.306 2.252 RESID 26 (S): HA 4.541 4.541 4.411 0.130 RESID 26 (S): C 175.212 175.212 174.899 0.313 RESID 26 (S): CA 59.813 59.813 59.649 0.164 RESID 26 (S): CB 63.672 63.672 65.201 -1.529 RESID 26 (S): H 8.088 8.088 8.051 0.037 RESID 27 (S): N 116.456 116.456 117.615 -1.159 RESID 27 (S): HA 4.534 4.534 4.615 -0.081 RESID 27 (S): C 175.216 175.216 174.592 0.624 RESID 27 (S): CA 60.042 60.042 58.730 1.312 RESID 27 (S): CB 63.782 63.782 63.210 0.572 RESID 27 (S): H 8.025 8.025 8.399 -0.374 RESID 28 (G): N 108.769 108.769 107.906 0.863 RESID 28 (G): C 174.198 174.198 173.821 0.377 RESID 28 (G): CA 45.875 45.875 45.150 0.725 RESID 28 (G): H 8.051 8.051 7.521 0.530 RESID 29 (A): N 121.719 121.719 122.511 -0.792 RESID 29 (A): HA 4.411 4.411 4.386 0.025 RESID 29 (A): C 177.554 177.554 177.085 0.469 RESID 29 (A): CA 53.085 53.085 52.829 0.256 RESID 29 (A): CB 18.774 18.774 18.012 0.762 RESID 29 (A): H 7.749 7.749 8.131 -0.382 RESID 30 (L): N 118.220 118.220 111.678 6.542 RESID 30 (L): HA 4.546 4.546 4.480 0.066 RESID 30 (L): C 176.978 176.978 177.601 -0.623 RESID 30 (L): CA 55.667 55.667 55.941 -0.274 RESID 30 (L): CB 42.756 42.756 42.136 0.620 RESID 30 (L): H 7.660 7.660 7.742 -0.082 RESID 31 (I): N 118.934 118.934 122.041 -3.107 RESID 31 (I): HA 4.385 4.385 4.115 0.270 RESID 31 (I): C 175.025 175.025 174.985 0.040 RESID 31 (I): CA 62.676 62.676 66.207 -3.531 RESID 31 (I): CB 37.571 37.571 35.577 1.994 RESID 31 (I): H 7.446 7.446 8.169 -0.723 RESID 32 (P): HA 4.479 4.479 4.207 0.272 RESID 32 (P): C 177.601 177.601 178.036 -0.435 RESID 32 (P): CA 65.320 65.320 66.070 -0.750 RESID 32 (P): CB 31.235 31.235 30.752 0.483 RESID 33 (A): N 118.822 118.822 121.333 -2.511 RESID 33 (A): HA 4.367 4.367 4.088 0.279 RESID 33 (A): C 179.269 179.269 179.559 -0.290 RESID 33 (A): CA 54.817 54.817 55.303 -0.486 RESID 33 (A): CB 17.892 17.892 18.124 -0.232 RESID 33 (A): H 7.293 7.293 7.565 -0.272 RESID 34 (I): N 116.953 116.953 119.206 -2.253 RESID 34 (I): HA 4.090 4.090 3.892 0.198 RESID 34 (I): C 177.061 177.061 178.124 -1.063 RESID 34 (I): CA 63.985 63.985 63.074 0.911 RESID 34 (I): CB 38.119 38.119 37.546 0.573 RESID 34 (I): H 7.766 7.766 7.750 0.016 RESID 35 (Y): N 118.432 118.432 120.750 -2.318 RESID 35 (Y): HA 4.368 4.368 4.056 0.312 RESID 35 (Y): C 178.052 178.052 177.625 0.427 RESID 35 (Y): CA 61.122 61.122 62.106 -0.984 RESID 35 (Y): CB 37.936 37.936 38.559 -0.623 RESID 35 (Y): H 7.988 7.988 8.521 -0.533 RESID 36 (M): N 117.042 117.042 118.267 -1.225 RESID 36 (M): HA 4.534 4.534 4.052 0.482 RESID 36 (M): C 177.734 177.734 178.417 -0.683 RESID 36 (M): CA 58.272 58.272 58.449 -0.177 RESID 36 (M): CB 31.979 31.979 31.875 0.104 RESID 36 (M): H 7.934 7.934 8.559 -0.625 RESID 37 (L): N 120.539 120.539 119.097 1.442 RESID 37 (L): HA 4.343 4.343 4.103 0.240 RESID 37 (L): C 178.746 178.746 178.020 0.726 RESID 37 (L): CA 58.712 58.712 58.510 0.203 RESID 37 (L): CB 42.038 42.038 42.103 -0.065 RESID 37 (L): H 8.013 8.013 7.586 0.427 RESID 38 (V): N 117.729 117.729 115.222 2.507 RESID 38 (V): HA 3.777 3.777 3.887 -0.110 RESID 38 (V): C 179.009 179.009 176.391 2.618 RESID 38 (V): CA 67.199 67.199 64.142 3.057 RESID 38 (V): CB 31.665 31.665 31.201 0.464 RESID 38 (V): H 8.360 8.360 7.266 1.094 RESID 39 (F): N 120.549 120.549 122.306 -1.757 RESID 39 (F): HA 4.425 4.425 4.481 -0.056 RESID 39 (F): C 179.129 179.129 177.131 1.998 RESID 39 (F): CA 61.522 61.522 60.850 0.672 RESID 39 (F): CB 39.103 39.103 41.662 -2.559 RESID 39 (F): H 8.225 8.225 8.204 0.021 RESID 40 (L): N 122.778 122.778 114.540 8.238 RESID 40 (L): HA 4.167 4.167 4.381 -0.214 RESID 40 (L): C 180.673 180.673 176.783 3.890 RESID 40 (L): CA 58.638 58.638 56.952 1.686 RESID 40 (L): CB 42.164 42.164 41.930 0.234 RESID 40 (L): H 8.874 8.874 8.293 0.581 RESID 41 (L): N 122.144 122.144 117.089 5.055 RESID 41 (L): HA 4.236 4.236 4.462 -0.226 RESID 41 (L): C 180.709 180.709 177.482 3.227 RESID 41 (L): CA 58.470 58.470 55.072 3.398 RESID 41 (L): CB 41.778 41.778 42.908 -1.130 RESID 41 (L): H 9.193 9.193 7.319 1.874 RESID 42 (G): N 107.124 107.124 104.959 2.165 RESID 42 (G): C 176.537 176.537 174.325 2.212 RESID 42 (G): CA 46.733 46.733 45.564 1.169 RESID 42 (G): H 8.755 8.755 7.919 0.836 RESID 43 (T): N 113.411 113.411 113.733 -0.322 RESID 43 (T): HA 4.299 4.299 4.358 -0.059 RESID 43 (T): C 176.797 176.797 173.474 3.323 RESID 43 (T): CA 64.990 64.990 61.300 3.689 RESID 43 (T): CB 69.731 69.731 68.803 0.928 RESID 43 (T): H 8.179 8.179 7.990 0.189 RESID 44 (T): N 114.667 114.667 114.029 0.638 RESID 44 (T): HA 4.366 4.366 4.375 -0.009 RESID 44 (T): C 176.375 176.375 174.399 1.976 RESID 44 (T): CA 64.833 64.833 62.711 2.122 RESID 44 (T): CB 69.988 69.988 70.128 -0.140 RESID 44 (T): H 8.026 8.026 7.534 0.492 RESID 45 (G): N 109.336 109.336 107.871 1.465 RESID 45 (G): C 174.924 174.924 173.602 1.322 RESID 45 (G): CA 46.727 46.727 45.459 1.268 RESID 45 (G): H 8.261 8.261 8.389 -0.128 RESID 46 (N): N 117.547 117.547 118.923 -1.376 RESID 46 (N): HA 4.739 4.739 4.861 -0.122 RESID 46 (N): C 176.815 176.815 176.518 0.297 RESID 46 (N): CA 55.350 55.350 54.477 0.873 RESID 46 (N): CB 38.493 38.493 39.745 -1.252 RESID 46 (N): H 8.083 8.083 7.912 0.171 RESID 47 (G): N 106.960 106.960 109.586 -2.626 RESID 47 (G): C 175.001 175.001 175.845 -0.844 RESID 47 (G): CA 46.987 46.987 47.144 -0.157 RESID 47 (G): H 8.318 8.318 7.618 0.700 RESID 48 (L): N 120.991 120.991 121.634 -0.643 RESID 48 (L): HA 4.489 4.489 4.051 0.438 RESID 48 (L): C 180.375 180.375 178.689 1.686 RESID 48 (L): CA 58.248 58.248 57.574 0.674 RESID 48 (L): CB 42.047 42.047 41.672 0.375 RESID 48 (L): H 7.999 7.999 7.804 0.195 RESID 49 (V): N 121.040 121.040 118.558 2.482 RESID 49 (V): HA 3.833 3.833 3.691 0.142 RESID 49 (V): C 178.016 178.016 178.198 -0.182 RESID 49 (V): CA 67.217 67.217 66.733 0.484 RESID 49 (V): CB 31.940 31.940 31.562 0.378 RESID 49 (V): H 7.989 7.989 7.963 0.026 RESID 50 (L): N 119.986 119.986 119.210 0.776 RESID 50 (L): HA 4.197 4.197 3.939 0.258 RESID 50 (L): C 178.823 178.823 179.429 -0.606 RESID 50 (L): CA 58.690 58.690 57.772 0.918 RESID 50 (L): CB 41.665 41.665 41.218 0.447 RESID 50 (L): H 7.926 7.926 7.926 0.000 RESID 51 (W): N 117.842 117.842 121.261 -3.419 RESID 51 (W): HA 4.687 4.687 4.374 0.313 RESID 51 (W): C 178.729 178.729 178.418 0.311 RESID 51 (W): CA 60.380 60.380 61.027 -0.647 RESID 51 (W): CB 29.541 29.541 29.935 -0.394 RESID 51 (W): H 8.525 8.525 8.392 0.133 RESID 52 (T): N 114.722 114.722 117.873 -3.151 RESID 52 (T): HA 4.007 4.007 3.637 0.370 RESID 52 (T): C 176.228 176.228 176.710 -0.482 RESID 52 (T): CA 67.517 67.517 67.405 0.112 RESID 52 (T): CB 69.051 69.051 69.076 -0.025 RESID 52 (T): H 8.248 8.248 8.672 -0.424 RESID 53 (V): N 123.008 123.008 122.301 0.707 RESID 53 (V): HA 3.748 3.748 3.573 0.175 RESID 53 (V): C 178.474 178.474 176.866 1.608 RESID 53 (V): CA 67.455 67.455 67.167 0.288 RESID 53 (V): CB 31.840 31.840 31.836 0.004 RESID 53 (V): H 8.634 8.634 8.989 -0.355 RESID 54 (F): N 119.554 119.554 117.469 2.085 RESID 54 (F): HA 4.410 4.410 4.177 0.233 RESID 54 (F): C 179.173 179.173 176.853 2.320 RESID 54 (F): CA 61.087 61.087 61.059 0.028 RESID 54 (F): CB 38.790 38.790 38.515 0.275 RESID 54 (F): H 8.860 8.860 7.761 1.099 RESID 55 (R): N 118.355 118.355 116.284 2.071 RESID 55 (R): HA 4.120 4.120 4.294 -0.174 RESID 55 (R): C 178.719 178.719 175.933 2.786 RESID 55 (R): CA 58.976 58.976 56.557 2.419 RESID 55 (R): CB 30.078 30.078 30.687 -0.609 RESID 55 (R): H 8.296 8.296 7.525 0.771 RESID 56 (K): N 119.698 119.698 117.517 2.181 RESID 56 (K): HA 4.293 4.293 4.302 -0.009 RESID 56 (K): C 178.742 178.742 177.187 1.555 RESID 56 (K): CA 59.051 59.051 57.563 1.488 RESID 56 (K): CB 32.771 32.771 34.217 -1.446 RESID 56 (K): H 8.377 8.377 8.222 0.155 RESID 57 (K): N 119.104 119.104 120.416 -1.312 RESID 57 (K): HA 4.345 4.345 4.463 -0.118 RESID 57 (K): C 178.311 178.311 178.290 0.021 RESID 57 (K): CA 58.132 58.132 57.280 0.852 RESID 57 (K): CB 32.690 32.690 33.609 -0.919 RESID 57 (K): H 8.610 8.610 8.459 0.151 RESID 58 (G): N 106.684 106.684 108.480 -1.796 RESID 58 (G): C 174.451 174.451 175.581 -1.130 RESID 58 (G): CA 45.913 45.913 46.478 -0.565 RESID 58 (G): H 8.154 8.154 7.852 0.302 RESID 59 (H): N 116.995 116.995 117.133 -0.138 RESID 59 (H): HA 4.775 4.775 4.399 0.376 RESID 59 (H): C 174.529 174.529 174.778 -0.249 RESID 59 (H): CA 56.140 56.140 57.138 -0.998 RESID 59 (H): CB 28.627 28.627 29.811 -1.184 RESID 59 (H): H 8.106 8.106 8.500 -0.394 RESID 60 (H): N 117.887 117.887 117.818 0.069 RESID 60 (H): HA 4.846 4.846 4.770 0.076 RESID 60 (H): C 174.247 174.247 173.281 0.966 RESID 60 (H): CA 55.907 55.907 55.338 0.569 RESID 60 (H): CB 29.050 29.050 30.219 -1.169 RESID 60 (H): H 8.425 8.425 7.413 1.012 RESID 61 (H): N 118.329 118.329 123.398 -5.069 RESID 61 (H): HA 4.873 4.873 4.705 0.168 RESID 61 (H): C 174.139 174.139 173.234 0.905 RESID 61 (H): CA 55.794 55.794 56.448 -0.654 RESID 61 (H): CB 29.270 29.270 31.982 -2.712 RESID 61 (H): H 8.573 8.573 8.029 0.544 RESID 62 (H): N 118.968 118.968 124.222 -5.254 RESID 62 (H): HA 4.875 4.875 4.028 0.847 RESID 62 (H): C 173.827 173.827 174.222 -0.395 RESID 62 (H): CA 55.768 55.768 56.087 -0.319 RESID 62 (H): CB 29.268 29.268 28.929 0.339 RESID 62 (H): H 8.662 8.662 8.533 0.129 RESID 63 (H): N 118.949 118.949 123.327 -4.378 RESID 63 (H): HA 4.850 4.850 3.673 1.177 RESID 63 (H): C 173.433 173.433 174.013 -0.580 RESID 63 (H): CA 55.789 55.789 55.805 -0.016 RESID 63 (H): CB 29.462 29.462 28.395 1.067 RESID 63 (H): H 8.518 8.518 7.960 0.558 N HA C CA CB H RESID 3 (E): 2.459 0.089 0.537 -0.082 -1.790 -0.125 RESID 4 (G): -3.201 ----- 0.818 0.007 ----- -0.363 RESID 5 (G): 1.099 ----- 1.106 0.795 ----- -0.041 RESID 6 (D): -2.542 0.679 0.398 0.421 -3.264 0.120 RESID 7 (F): 1.247 0.328 -0.967 1.173 1.811 1.437 RESID 8 (D): -6.687 0.349 -1.923 -1.582 -3.299 -0.930 RESID 9 (N): 2.199 0.484 -0.165 0.025 0.508 0.177 RESID 10 (Y): 2.356 0.339 1.570 -2.560 0.966 -1.073 RESID 11 (Y): 2.283 0.167 2.222 0.626 -0.873 0.350 RESID 12 (G): 1.882 ----- 2.247 0.212 ----- -0.049 RESID 13 (A): 1.368 -0.138 1.323 1.194 -0.836 -0.110 RESID 14 (D): -1.279 0.168 -1.709 -1.678 -2.214 0.107 RESID 15 (N): 0.560 0.603 0.072 -1.901 0.528 -0.102 RESID 16 (Q): 5.025 0.173 -0.375 0.496 0.216 0.432 RESID 17 (S): -3.555 0.189 -0.811 -0.799 0.244 -0.137 RESID 18 (E): -0.287 0.395 -0.992 -0.765 -0.782 -0.066 RESID 19 (C): -0.249 0.129 -0.315 -0.112 -0.006 0.698 RESID 20 (E): 1.607 -0.045 -0.279 1.415 -1.322 -0.441 RESID 21 (Y): -2.486 0.396 0.091 -1.184 0.158 0.610 RESID 22 (T): 2.021 -0.098 0.522 0.660 0.812 -0.037 RESID 23 (D): 0.360 -0.028 -0.613 -0.935 -4.084 0.082 RESID 24 (W): -0.557 0.405 0.640 -0.854 -0.487 -0.481 RESID 25 (K): 1.741 1.891 0.372 -0.090 0.375 0.622 RESID 26 (S): 2.252 0.130 0.313 0.164 -1.529 0.037 RESID 27 (S): -1.159 -0.081 0.624 1.312 0.572 -0.374 RESID 28 (G): 0.863 ----- 0.377 0.725 ----- 0.530 RESID 29 (A): -0.792 0.025 0.469 0.256 0.762 -0.382 RESID 30 (L): 6.542 0.066 -0.623 -0.274 0.620 -0.082 RESID 31 (I): -3.107 0.270 0.040 -3.531 1.994 -0.723 RESID 32 (P): ----- 0.272 -0.435 -0.750 0.483 ----- RESID 33 (A): -2.511 0.279 -0.290 -0.486 -0.232 -0.272 RESID 34 (I): -2.253 0.198 -1.063 0.911 0.573 0.016 RESID 35 (Y): -2.318 0.312 0.427 -0.984 -0.623 -0.533 RESID 36 (M): -1.225 0.482 -0.683 -0.177 0.104 -0.625 RESID 37 (L): 1.442 0.240 0.726 0.203 -0.065 0.427 RESID 38 (V): 2.507 -0.110 2.618 3.057 0.464 1.094 RESID 39 (F): -1.757 -0.056 1.998 0.672 -2.559 0.021 RESID 40 (L): 8.238 -0.214 3.890 1.686 0.234 0.581 RESID 41 (L): 5.055 -0.226 3.227 3.398 -1.130 1.874 RESID 42 (G): 2.165 ----- 2.212 1.169 ----- 0.836 RESID 43 (T): -0.322 -0.059 3.323 3.689 0.928 0.189 RESID 44 (T): 0.638 -0.009 1.976 2.122 -0.140 0.492 RESID 45 (G): 1.465 ----- 1.322 1.268 ----- -0.128 RESID 46 (N): -1.376 -0.122 0.297 0.873 -1.252 0.171 RESID 47 (G): -2.626 ----- -0.844 -0.157 ----- 0.700 RESID 48 (L): -0.643 0.438 1.686 0.674 0.375 0.195 RESID 49 (V): 2.482 0.142 -0.182 0.484 0.378 0.026 RESID 50 (L): 0.776 0.258 -0.606 0.918 0.447 0.000 RESID 51 (W): -3.419 0.313 0.311 -0.647 -0.394 0.133 RESID 52 (T): -3.151 0.370 -0.482 0.112 -0.025 -0.424 RESID 53 (V): 0.707 0.175 1.608 0.288 0.004 -0.355 RESID 54 (F): 2.085 0.233 2.320 0.028 0.275 1.099 RESID 55 (R): 2.071 -0.174 2.786 2.419 -0.609 0.771 RESID 56 (K): 2.181 -0.009 1.555 1.488 -1.446 0.155 RESID 57 (K): -1.312 -0.118 0.021 0.852 -0.919 0.151 RESID 58 (G): -1.796 ----- -1.130 -0.565 ----- 0.302 RESID 59 (H): -0.138 0.376 -0.249 -0.998 -1.184 -0.394 RESID 60 (H): 0.069 0.076 0.966 0.569 -1.169 1.012 RESID 61 (H): -5.069 0.168 0.905 -0.654 -2.712 0.544 RESID 62 (H): -5.254 0.847 -0.395 -0.319 0.339 0.129 RESID 63 (H): -4.378 1.177 -0.580 -0.016 1.067 0.558 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 61 Average Difference: -0.060 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 66 Average Difference: -0.215 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 62 Average Difference: -0.519 +/- 1.271 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 62 Average Difference: -0.214 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 54 Average Difference: 0.378 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 61 Average Difference: -0.142 +/- 0.545 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 120.863 1.459 RESID 2 (E): HA 4.678 4.678 4.128 0.550 RESID 2 (E): C 175.160 175.160 175.511 -0.351 RESID 2 (E): CA 56.093 56.093 57.689 -1.596 RESID 2 (E): CB 29.175 29.175 29.503 -0.328 RESID 2 (E): H 8.641 8.641 8.551 0.090 RESID 3 (E): N 121.391 121.391 117.949 3.442 RESID 3 (E): HA 4.630 4.630 4.433 0.197 RESID 3 (E): C 176.097 176.097 174.988 1.109 RESID 3 (E): CA 56.087 56.087 55.866 0.221 RESID 3 (E): CB 29.184 29.184 31.096 -1.912 RESID 3 (E): H 8.448 8.448 8.603 -0.155 RESID 4 (G): N 109.002 109.002 108.068 0.934 RESID 4 (G): C 174.407 174.407 174.491 -0.084 RESID 4 (G): CA 45.445 45.445 44.863 0.582 RESID 4 (G): H 8.333 8.333 8.469 -0.136 RESID 5 (G): N 107.419 107.419 108.670 -1.251 RESID 5 (G): C 173.914 173.914 174.043 -0.129 RESID 5 (G): CA 45.490 45.490 45.931 -0.441 RESID 5 (G): H 8.120 8.120 8.537 -0.417 RESID 6 (D): N 117.918 117.918 118.576 -0.658 RESID 6 (D): HA 4.906 4.906 4.667 0.239 RESID 6 (D): C 175.114 175.114 175.475 -0.361 RESID 6 (D): CA 53.119 53.119 53.181 -0.062 RESID 6 (D): CB 37.959 37.959 40.608 -2.649 RESID 6 (D): H 8.204 8.204 8.249 -0.045 RESID 7 (F): N 119.801 119.801 120.343 -0.542 RESID 7 (F): HA 4.710 4.710 4.039 0.671 RESID 7 (F): C 175.789 175.789 175.143 0.646 RESID 7 (F): CA 58.676 58.676 59.501 -0.825 RESID 7 (F): CB 39.169 39.169 39.264 -0.095 RESID 7 (F): H 8.072 8.072 7.976 0.096 RESID 8 (D): N 117.963 117.963 121.264 -3.301 RESID 8 (D): HA 4.777 4.777 4.364 0.413 RESID 8 (D): C 174.919 174.919 176.957 -2.038 RESID 8 (D): CA 53.580 53.580 55.346 -1.766 RESID 8 (D): CB 37.723 37.723 41.172 -3.449 RESID 8 (D): H 8.184 8.184 8.496 -0.312 RESID 9 (N): N 117.736 117.736 116.453 1.283 RESID 9 (N): HA 4.790 4.790 4.148 0.642 RESID 9 (N): C 174.974 174.974 174.956 0.018 RESID 9 (N): CA 53.736 53.736 55.847 -2.111 RESID 9 (N): CB 38.570 38.570 37.145 1.425 RESID 9 (N): H 8.080 8.080 7.888 0.192 RESID 10 (Y): N 119.580 119.580 121.143 -1.563 RESID 10 (Y): HA 4.626 4.626 4.243 0.383 RESID 10 (Y): C 175.935 175.935 176.449 -0.514 RESID 10 (Y): CA 58.779 58.779 60.696 -1.917 RESID 10 (Y): CB 38.514 38.514 38.447 0.067 RESID 10 (Y): H 7.869 7.869 7.844 0.025 RESID 11 (Y): N 120.254 120.254 120.327 -0.073 RESID 11 (Y): HA 4.619 4.619 4.268 0.351 RESID 11 (Y): C 176.666 176.666 174.903 1.763 RESID 11 (Y): CA 58.856 58.856 58.810 0.046 RESID 11 (Y): CB 38.488 38.488 37.335 1.153 RESID 11 (Y): H 7.906 7.906 8.954 -1.048 RESID 12 (G): N 108.226 108.226 103.619 4.607 RESID 12 (G): C 174.314 174.314 172.735 1.579 RESID 12 (G): CA 45.780 45.780 45.970 -0.190 RESID 12 (G): H 7.817 7.817 7.848 -0.031 RESID 13 (A): N 122.970 122.970 122.026 0.944 RESID 13 (A): HA 4.470 4.470 4.532 -0.062 RESID 13 (A): C 178.137 178.137 177.519 0.618 RESID 13 (A): CA 53.450 53.450 52.866 0.584 RESID 13 (A): CB 18.683 18.683 19.636 -0.953 RESID 13 (A): H 7.913 7.913 7.983 -0.070 RESID 14 (D): N 116.374 116.374 119.083 -2.709 RESID 14 (D): HA 4.875 4.875 4.638 0.237 RESID 14 (D): C 175.450 175.450 177.205 -1.755 RESID 14 (D): CA 53.640 53.640 56.140 -2.500 RESID 14 (D): CB 37.862 37.862 41.615 -3.753 RESID 14 (D): H 8.348 8.348 8.350 -0.002 RESID 15 (N): N 118.423 118.423 117.322 1.101 RESID 15 (N): HA 4.870 4.870 4.435 0.435 RESID 15 (N): C 176.054 176.054 175.927 0.127 RESID 15 (N): CA 54.428 54.428 55.215 -0.787 RESID 15 (N): CB 38.682 38.682 38.386 0.296 RESID 15 (N): H 8.272 8.272 8.595 -0.323 RESID 16 (Q): N 120.129 120.129 113.797 6.332 RESID 16 (Q): HA 4.416 4.416 4.233 0.183 RESID 16 (Q): C 177.337 177.337 177.680 -0.343 RESID 16 (Q): CA 58.256 58.256 57.147 1.109 RESID 16 (Q): CB 28.784 28.784 28.786 -0.002 RESID 16 (Q): H 8.481 8.481 8.234 0.247 RESID 17 (S): N 115.051 115.051 117.494 -2.443 RESID 17 (S): HA 4.505 4.505 4.177 0.328 RESID 17 (S): C 175.596 175.596 176.461 -0.865 RESID 17 (S): CA 60.767 60.767 61.291 -0.524 RESID 17 (S): CB 63.325 63.325 63.282 0.043 RESID 17 (S): H 8.380 8.380 8.322 0.058 RESID 18 (E): N 120.901 120.901 121.826 -0.925 RESID 18 (E): HA 4.459 4.459 4.012 0.447 RESID 18 (E): C 177.867 177.867 178.859 -0.992 RESID 18 (E): CA 58.223 58.223 58.989 -0.766 RESID 18 (E): CB 28.065 28.065 29.125 -1.060 RESID 18 (E): H 8.233 8.233 8.276 -0.043 RESID 19 (C): N 118.899 118.899 115.396 3.503 RESID 19 (C): HA 4.476 4.476 4.347 0.129 RESID 19 (C): C 175.896 175.896 175.744 0.152 RESID 19 (C): CA 61.262 61.262 61.736 -0.474 RESID 19 (C): CB 27.059 27.059 28.611 -1.552 RESID 19 (C): H 8.245 8.245 7.355 0.890 RESID 20 (E): N 120.324 120.324 118.338 1.986 RESID 20 (E): HA 4.327 4.327 4.450 -0.123 RESID 20 (E): C 177.163 177.163 177.439 -0.276 RESID 20 (E): CA 58.372 58.372 56.703 1.669 RESID 20 (E): CB 28.044 28.044 29.811 -1.767 RESID 20 (E): H 8.299 8.299 8.370 -0.071 RESID 21 (Y): N 118.601 118.601 123.097 -4.496 RESID 21 (Y): HA 4.605 4.605 4.367 0.238 RESID 21 (Y): C 177.166 177.166 176.886 0.280 RESID 21 (Y): CA 60.406 60.406 63.167 -2.761 RESID 21 (Y): CB 38.478 38.478 38.680 -0.202 RESID 21 (Y): H 8.165 8.165 8.684 -0.519 RESID 22 (T): N 112.362 112.362 112.944 -0.582 RESID 22 (T): HA 4.203 4.203 4.197 0.006 RESID 22 (T): C 176.226 176.226 175.428 0.798 RESID 22 (T): CA 64.825 64.825 65.584 -0.759 RESID 22 (T): CB 69.471 69.471 68.306 1.165 RESID 22 (T): H 8.063 8.063 8.478 -0.415 RESID 23 (D): N 121.414 121.414 121.408 0.006 RESID 23 (D): HA 4.743 4.743 4.684 0.059 RESID 23 (D): C 176.664 176.664 177.418 -0.754 RESID 23 (D): CA 55.159 55.159 56.210 -1.051 RESID 23 (D): CB 37.475 37.475 40.763 -3.288 RESID 23 (D): H 8.355 8.355 7.886 0.469 RESID 24 (W): N 121.858 121.858 122.827 -0.969 RESID 24 (W): HA 4.640 4.640 4.016 0.624 RESID 24 (W): C 178.311 178.311 177.605 0.706 RESID 24 (W): CA 59.644 59.644 60.737 -1.093 RESID 24 (W): CB 28.743 28.743 29.321 -0.578 RESID 24 (W): H 8.363 8.363 8.158 0.205 RESID 25 (K): N 120.099 120.099 117.150 2.949 RESID 25 (K): HA 4.076 4.076 2.250 1.826 RESID 25 (K): C 177.946 177.946 177.872 0.074 RESID 25 (K): CA 58.134 58.134 58.003 0.131 RESID 25 (K): CB 32.270 32.270 31.698 0.572 RESID 25 (K): H 8.291 8.291 7.573 0.718 RESID 26 (S): N 113.558 113.558 112.303 1.255 RESID 26 (S): HA 4.541 4.541 4.336 0.205 RESID 26 (S): C 175.212 175.212 175.685 -0.473 RESID 26 (S): CA 59.813 59.813 60.179 -0.366 RESID 26 (S): CB 63.672 63.672 64.416 -0.744 RESID 26 (S): H 8.088 8.088 7.822 0.266 RESID 27 (S): N 116.456 116.456 117.278 -0.822 RESID 27 (S): HA 4.534 4.534 4.408 0.126 RESID 27 (S): C 175.216 175.216 174.727 0.489 RESID 27 (S): CA 60.042 60.042 59.454 0.588 RESID 27 (S): CB 63.782 63.782 63.305 0.477 RESID 27 (S): H 8.025 8.025 8.291 -0.266 RESID 28 (G): N 108.769 108.769 107.055 1.714 RESID 28 (G): C 174.198 174.198 172.723 1.475 RESID 28 (G): CA 45.875 45.875 44.610 1.265 RESID 28 (G): H 8.051 8.051 7.649 0.402 RESID 29 (A): N 121.719 121.719 121.178 0.541 RESID 29 (A): HA 4.411 4.411 4.455 -0.044 RESID 29 (A): C 177.554 177.554 176.426 1.128 RESID 29 (A): CA 53.085 53.085 53.390 -0.305 RESID 29 (A): CB 18.774 18.774 19.270 -0.496 RESID 29 (A): H 7.749 7.749 7.674 0.075 RESID 30 (L): N 118.220 118.220 113.499 4.721 RESID 30 (L): HA 4.546 4.546 4.470 0.076 RESID 30 (L): C 176.978 176.978 177.710 -0.732 RESID 30 (L): CA 55.667 55.667 55.888 -0.221 RESID 30 (L): CB 42.756 42.756 42.007 0.749 RESID 30 (L): H 7.660 7.660 7.642 0.018 RESID 31 (I): N 118.934 118.934 120.015 -1.081 RESID 31 (I): HA 4.385 4.385 4.153 0.232 RESID 31 (I): C 175.025 175.025 174.928 0.097 RESID 31 (I): CA 62.676 62.676 65.807 -3.131 RESID 31 (I): CB 37.571 37.571 35.396 2.175 RESID 31 (I): H 7.446 7.446 8.205 -0.759 RESID 32 (P): HA 4.479 4.479 4.235 0.244 RESID 32 (P): C 177.601 177.601 178.248 -0.647 RESID 32 (P): CA 65.320 65.320 65.933 -0.613 RESID 32 (P): CB 31.235 31.235 30.708 0.527 RESID 33 (A): N 118.822 118.822 120.961 -2.139 RESID 33 (A): HA 4.367 4.367 4.117 0.250 RESID 33 (A): C 179.269 179.269 180.042 -0.773 RESID 33 (A): CA 54.817 54.817 54.987 -0.170 RESID 33 (A): CB 17.892 17.892 18.295 -0.403 RESID 33 (A): H 7.293 7.293 8.067 -0.774 RESID 34 (I): N 116.953 116.953 119.461 -2.508 RESID 34 (I): HA 4.090 4.090 3.658 0.432 RESID 34 (I): C 177.061 177.061 178.036 -0.975 RESID 34 (I): CA 63.985 63.985 64.237 -0.252 RESID 34 (I): CB 38.119 38.119 37.464 0.655 RESID 34 (I): H 7.766 7.766 7.740 0.026 RESID 35 (Y): N 118.432 118.432 118.130 0.302 RESID 35 (Y): HA 4.368 4.368 3.937 0.431 RESID 35 (Y): C 178.052 178.052 178.447 -0.395 RESID 35 (Y): CA 61.122 61.122 62.035 -0.913 RESID 35 (Y): CB 37.936 37.936 38.025 -0.089 RESID 35 (Y): H 7.988 7.988 7.967 0.021 RESID 36 (M): N 117.042 117.042 118.206 -1.164 RESID 36 (M): HA 4.534 4.534 4.236 0.298 RESID 36 (M): C 177.734 177.734 178.862 -1.128 RESID 36 (M): CA 58.272 58.272 58.183 0.089 RESID 36 (M): CB 31.979 31.979 31.865 0.114 RESID 36 (M): H 7.934 7.934 8.388 -0.454 RESID 37 (L): N 120.539 120.539 118.536 2.003 RESID 37 (L): HA 4.343 4.343 4.168 0.175 RESID 37 (L): C 178.746 178.746 177.657 1.089 RESID 37 (L): CA 58.712 58.712 57.504 1.208 RESID 37 (L): CB 42.038 42.038 42.138 -0.100 RESID 37 (L): H 8.013 8.013 8.011 0.002 RESID 38 (V): N 117.729 117.729 116.109 1.620 RESID 38 (V): HA 3.777 3.777 4.034 -0.257 RESID 38 (V): C 179.009 179.009 175.792 3.217 RESID 38 (V): CA 67.199 67.199 63.265 3.934 RESID 38 (V): CB 31.665 31.665 32.190 -0.525 RESID 38 (V): H 8.360 8.360 7.754 0.606 RESID 39 (F): N 120.549 120.549 119.451 1.098 RESID 39 (F): HA 4.425 4.425 4.617 -0.192 RESID 39 (F): C 179.129 179.129 175.244 3.885 RESID 39 (F): CA 61.522 61.522 58.346 3.176 RESID 39 (F): CB 39.103 39.103 42.201 -3.098 RESID 39 (F): H 8.225 8.225 8.173 0.052 RESID 40 (L): N 122.778 122.778 114.960 7.818 RESID 40 (L): HA 4.167 4.167 4.671 -0.504 RESID 40 (L): C 180.673 180.673 176.557 4.116 RESID 40 (L): CA 58.638 58.638 55.197 3.441 RESID 40 (L): CB 42.164 42.164 43.354 -1.190 RESID 40 (L): H 8.874 8.874 8.173 0.701 RESID 41 (L): N 122.144 122.144 121.526 0.618 RESID 41 (L): HA 4.236 4.236 4.671 -0.435 RESID 41 (L): C 180.709 180.709 177.908 2.801 RESID 41 (L): CA 58.470 58.470 56.638 1.832 RESID 41 (L): CB 41.778 41.778 42.785 -1.007 RESID 41 (L): H 9.193 9.193 7.474 1.719 RESID 42 (G): N 107.124 107.124 106.954 0.170 RESID 42 (G): C 176.537 176.537 174.864 1.673 RESID 42 (G): CA 46.733 46.733 46.462 0.271 RESID 42 (G): H 8.755 8.755 7.828 0.927 RESID 43 (T): N 113.411 113.411 113.520 -0.109 RESID 43 (T): HA 4.299 4.299 4.539 -0.240 RESID 43 (T): C 176.797 176.797 174.024 2.773 RESID 43 (T): CA 64.990 64.990 61.593 3.397 RESID 43 (T): CB 69.731 69.731 69.457 0.274 RESID 43 (T): H 8.179 8.179 7.734 0.445 RESID 44 (T): N 114.667 114.667 115.366 -0.699 RESID 44 (T): HA 4.366 4.366 4.354 0.012 RESID 44 (T): C 176.375 176.375 174.539 1.836 RESID 44 (T): CA 64.833 64.833 63.377 1.456 RESID 44 (T): CB 69.988 69.988 70.843 -0.855 RESID 44 (T): H 8.026 8.026 7.500 0.526 RESID 45 (G): N 109.336 109.336 107.632 1.704 RESID 45 (G): C 174.924 174.924 173.682 1.242 RESID 45 (G): CA 46.727 46.727 45.152 1.575 RESID 45 (G): H 8.261 8.261 7.819 0.442 RESID 46 (N): N 117.547 117.547 117.879 -0.332 RESID 46 (N): HA 4.739 4.739 4.793 -0.054 RESID 46 (N): C 176.815 176.815 176.587 0.228 RESID 46 (N): CA 55.350 55.350 53.740 1.610 RESID 46 (N): CB 38.493 38.493 39.888 -1.395 RESID 46 (N): H 8.083 8.083 8.118 -0.035 RESID 47 (G): N 106.960 106.960 110.766 -3.806 RESID 47 (G): C 175.001 175.001 176.313 -1.312 RESID 47 (G): CA 46.987 46.987 46.660 0.327 RESID 47 (G): H 8.318 8.318 8.530 -0.212 RESID 48 (L): N 120.991 120.991 121.619 -0.628 RESID 48 (L): HA 4.489 4.489 4.118 0.371 RESID 48 (L): C 180.375 180.375 178.466 1.909 RESID 48 (L): CA 58.248 58.248 57.689 0.559 RESID 48 (L): CB 42.047 42.047 41.442 0.605 RESID 48 (L): H 7.999 7.999 7.973 0.026 RESID 49 (V): N 121.040 121.040 117.941 3.099 RESID 49 (V): HA 3.833 3.833 3.713 0.119 RESID 49 (V): C 178.016 178.016 178.535 -0.519 RESID 49 (V): CA 67.217 67.217 66.723 0.494 RESID 49 (V): CB 31.940 31.940 31.198 0.742 RESID 49 (V): H 7.989 7.989 7.913 0.076 RESID 50 (L): N 119.986 119.986 119.134 0.852 RESID 50 (L): HA 4.197 4.197 3.921 0.276 RESID 50 (L): C 178.823 178.823 179.335 -0.512 RESID 50 (L): CA 58.690 58.690 57.815 0.875 RESID 50 (L): CB 41.665 41.665 41.345 0.320 RESID 50 (L): H 7.926 7.926 7.682 0.244 RESID 51 (W): N 117.842 117.842 120.780 -2.938 RESID 51 (W): HA 4.687 4.687 4.340 0.347 RESID 51 (W): C 178.729 178.729 178.291 0.438 RESID 51 (W): CA 60.380 60.380 60.868 -0.488 RESID 51 (W): CB 29.541 29.541 29.990 -0.449 RESID 51 (W): H 8.525 8.525 7.999 0.526 RESID 52 (T): N 114.722 114.722 117.739 -3.017 RESID 52 (T): HA 4.007 4.007 3.671 0.336 RESID 52 (T): C 176.228 176.228 176.695 -0.467 RESID 52 (T): CA 67.517 67.517 67.222 0.295 RESID 52 (T): CB 69.051 69.051 68.979 0.072 RESID 52 (T): H 8.248 8.248 8.742 -0.494 RESID 53 (V): N 123.008 123.008 122.168 0.840 RESID 53 (V): HA 3.748 3.748 3.726 0.022 RESID 53 (V): C 178.474 178.474 177.043 1.431 RESID 53 (V): CA 67.455 67.455 66.562 0.893 RESID 53 (V): CB 31.840 31.840 31.464 0.376 RESID 53 (V): H 8.634 8.634 8.852 -0.218 RESID 54 (F): N 119.554 119.554 117.210 2.344 RESID 54 (F): HA 4.410 4.410 4.127 0.283 RESID 54 (F): C 179.173 179.173 177.147 2.026 RESID 54 (F): CA 61.087 61.087 60.907 0.180 RESID 54 (F): CB 38.790 38.790 38.226 0.564 RESID 54 (F): H 8.860 8.860 7.756 1.104 RESID 55 (R): N 118.355 118.355 114.773 3.582 RESID 55 (R): HA 4.120 4.120 4.187 -0.067 RESID 55 (R): C 178.719 178.719 176.483 2.236 RESID 55 (R): CA 58.976 58.976 56.845 2.131 RESID 55 (R): CB 30.078 30.078 30.887 -0.809 RESID 55 (R): H 8.296 8.296 7.626 0.670 RESID 56 (K): N 119.698 119.698 118.299 1.399 RESID 56 (K): HA 4.293 4.293 4.424 -0.131 RESID 56 (K): C 178.742 178.742 177.879 0.863 RESID 56 (K): CA 59.051 59.051 58.142 0.909 RESID 56 (K): CB 32.771 32.771 33.350 -0.579 RESID 56 (K): H 8.377 8.377 8.042 0.335 RESID 57 (K): N 119.104 119.104 120.311 -1.207 RESID 57 (K): HA 4.345 4.345 4.301 0.044 RESID 57 (K): C 178.311 178.311 178.733 -0.422 RESID 57 (K): CA 58.132 58.132 57.410 0.722 RESID 57 (K): CB 32.690 32.690 32.710 -0.020 RESID 57 (K): H 8.610 8.610 8.406 0.204 RESID 58 (G): N 106.684 106.684 107.902 -1.218 RESID 58 (G): C 174.451 174.451 175.006 -0.555 RESID 58 (G): CA 45.913 45.913 46.612 -0.699 RESID 58 (G): H 8.154 8.154 8.152 0.002 RESID 59 (H): N 116.995 116.995 117.293 -0.298 RESID 59 (H): HA 4.775 4.775 4.507 0.268 RESID 59 (H): C 174.529 174.529 173.324 1.205 RESID 59 (H): CA 56.140 56.140 55.858 0.283 RESID 59 (H): CB 28.627 28.627 30.541 -1.914 RESID 59 (H): H 8.106 8.106 7.828 0.278 RESID 60 (H): N 117.887 117.887 113.701 4.186 RESID 60 (H): HA 4.846 4.846 4.174 0.672 RESID 60 (H): C 174.247 174.247 173.773 0.474 RESID 60 (H): CA 55.907 55.907 57.242 -1.335 RESID 60 (H): CB 29.050 29.050 26.863 2.187 RESID 60 (H): H 8.425 8.425 7.823 0.602 RESID 61 (H): N 118.329 118.329 117.273 1.056 RESID 61 (H): HA 4.873 4.873 4.450 0.423 RESID 61 (H): C 174.139 174.139 174.942 -0.803 RESID 61 (H): CA 55.794 55.794 54.494 1.300 RESID 61 (H): CB 29.270 29.270 31.553 -2.283 RESID 61 (H): H 8.573 8.573 7.715 0.858 RESID 62 (H): N 118.968 118.968 118.985 -0.017 RESID 62 (H): HA 4.875 4.875 4.635 0.240 RESID 62 (H): C 173.827 173.827 175.719 -1.892 RESID 62 (H): CA 55.768 55.768 57.707 -1.939 RESID 62 (H): CB 29.268 29.268 31.015 -1.747 RESID 62 (H): H 8.662 8.662 8.181 0.481 RESID 63 (H): N 118.949 118.949 118.905 0.044 RESID 63 (H): HA 4.850 4.850 4.584 0.266 RESID 63 (H): C 173.433 173.433 174.430 -0.997 RESID 63 (H): CA 55.789 55.789 55.359 0.430 RESID 63 (H): CB 29.462 29.462 28.722 0.740 RESID 63 (H): H 8.518 8.518 8.198 0.320 N HA C CA CB H RESID 3 (E): 3.442 0.197 1.109 0.221 -1.912 -0.155 RESID 4 (G): 0.934 ----- -0.084 0.582 ----- -0.136 RESID 5 (G): -1.251 ----- -0.129 -0.441 ----- -0.417 RESID 6 (D): -0.658 0.239 -0.361 -0.062 -2.649 -0.045 RESID 7 (F): -0.542 0.671 0.646 -0.825 -0.095 0.096 RESID 8 (D): -3.301 0.413 -2.038 -1.766 -3.449 -0.312 RESID 9 (N): 1.283 0.642 0.018 -2.111 1.425 0.192 RESID 10 (Y): -1.563 0.383 -0.514 -1.917 0.067 0.025 RESID 11 (Y): -0.073 0.351 1.763 0.046 1.153 -1.048 RESID 12 (G): 4.607 ----- 1.579 -0.190 ----- -0.031 RESID 13 (A): 0.944 -0.062 0.618 0.584 -0.953 -0.070 RESID 14 (D): -2.709 0.237 -1.755 -2.500 -3.753 -0.002 RESID 15 (N): 1.101 0.435 0.127 -0.787 0.296 -0.323 RESID 16 (Q): 6.332 0.183 -0.343 1.109 -0.002 0.247 RESID 17 (S): -2.443 0.328 -0.865 -0.524 0.043 0.058 RESID 18 (E): -0.925 0.447 -0.992 -0.766 -1.060 -0.043 RESID 19 (C): 3.503 0.129 0.152 -0.474 -1.552 0.890 RESID 20 (E): 1.986 -0.123 -0.276 1.669 -1.767 -0.071 RESID 21 (Y): -4.496 0.238 0.280 -2.761 -0.202 -0.519 RESID 22 (T): -0.582 0.006 0.798 -0.759 1.165 -0.415 RESID 23 (D): 0.006 0.059 -0.754 -1.051 -3.288 0.469 RESID 24 (W): -0.969 0.624 0.706 -1.093 -0.578 0.205 RESID 25 (K): 2.949 1.826 0.074 0.131 0.572 0.718 RESID 26 (S): 1.255 0.205 -0.473 -0.366 -0.744 0.266 RESID 27 (S): -0.822 0.126 0.489 0.588 0.477 -0.266 RESID 28 (G): 1.714 ----- 1.475 1.265 ----- 0.402 RESID 29 (A): 0.541 -0.044 1.128 -0.305 -0.496 0.075 RESID 30 (L): 4.721 0.076 -0.732 -0.221 0.749 0.018 RESID 31 (I): -1.081 0.232 0.097 -3.131 2.175 -0.759 RESID 32 (P): ----- 0.244 -0.647 -0.613 0.527 ----- RESID 33 (A): -2.139 0.250 -0.773 -0.170 -0.403 -0.774 RESID 34 (I): -2.508 0.432 -0.975 -0.252 0.655 0.026 RESID 35 (Y): 0.302 0.431 -0.395 -0.913 -0.089 0.021 RESID 36 (M): -1.164 0.298 -1.128 0.089 0.114 -0.454 RESID 37 (L): 2.003 0.175 1.089 1.208 -0.100 0.002 RESID 38 (V): 1.620 -0.257 3.217 3.934 -0.525 0.606 RESID 39 (F): 1.098 -0.192 3.885 3.176 -3.098 0.052 RESID 40 (L): 7.818 -0.504 4.116 3.441 -1.190 0.701 RESID 41 (L): 0.618 -0.435 2.801 1.832 -1.007 1.719 RESID 42 (G): 0.170 ----- 1.673 0.271 ----- 0.927 RESID 43 (T): -0.109 -0.240 2.773 3.397 0.274 0.445 RESID 44 (T): -0.699 0.012 1.836 1.456 -0.855 0.526 RESID 45 (G): 1.704 ----- 1.242 1.575 ----- 0.442 RESID 46 (N): -0.332 -0.054 0.228 1.610 -1.395 -0.035 RESID 47 (G): -3.806 ----- -1.312 0.327 ----- -0.212 RESID 48 (L): -0.628 0.371 1.909 0.559 0.605 0.026 RESID 49 (V): 3.099 0.119 -0.519 0.494 0.742 0.076 RESID 50 (L): 0.852 0.276 -0.512 0.875 0.320 0.244 RESID 51 (W): -2.938 0.347 0.438 -0.488 -0.449 0.526 RESID 52 (T): -3.017 0.336 -0.467 0.295 0.072 -0.494 RESID 53 (V): 0.840 0.022 1.431 0.893 0.376 -0.218 RESID 54 (F): 2.344 0.283 2.026 0.180 0.564 1.104 RESID 55 (R): 3.582 -0.067 2.236 2.131 -0.809 0.670 RESID 56 (K): 1.399 -0.131 0.863 0.909 -0.579 0.335 RESID 57 (K): -1.207 0.044 -0.422 0.722 -0.020 0.204 RESID 58 (G): -1.218 ----- -0.555 -0.699 ----- 0.002 RESID 59 (H): -0.298 0.268 1.205 0.283 -1.914 0.278 RESID 60 (H): 4.186 0.672 0.474 -1.335 2.187 0.602 RESID 61 (H): 1.056 0.423 -0.803 1.300 -2.283 0.858 RESID 62 (H): -0.017 0.240 -1.892 -1.939 -1.747 0.481 RESID 63 (H): 0.044 0.266 -0.997 0.430 0.740 0.320 DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 61 Average Difference: -0.459 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 66 Average Difference: -0.212 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.388 ppm Count: 62 Average Difference: -0.378 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 62 Average Difference: -0.121 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 54 Average Difference: 0.444 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 61 Average Difference: -0.134 +/- 0.477 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 123.256 -0.934 RESID 2 (E): HA 4.678 4.678 4.470 0.208 RESID 2 (E): C 175.160 175.160 175.990 -0.830 RESID 2 (E): CA 56.093 56.093 56.797 -0.704 RESID 2 (E): CB 29.175 29.175 30.414 -1.239 RESID 2 (E): H 8.641 8.641 8.515 0.126 RESID 3 (E): N 121.391 121.391 121.389 0.002 RESID 3 (E): HA 4.630 4.630 4.570 0.060 RESID 3 (E): C 176.097 176.097 175.512 0.585 RESID 3 (E): CA 56.087 56.087 56.602 -0.515 RESID 3 (E): CB 29.184 29.184 29.989 -0.805 RESID 3 (E): H 8.448 8.448 8.735 -0.287 RESID 4 (G): N 109.002 109.002 108.819 0.183 RESID 4 (G): C 174.407 174.407 174.907 -0.500 RESID 4 (G): CA 45.445 45.445 45.284 0.161 RESID 4 (G): H 8.333 8.333 8.478 -0.145 RESID 5 (G): N 107.419 107.419 109.930 -2.511 RESID 5 (G): C 173.914 173.914 174.570 -0.656 RESID 5 (G): CA 45.490 45.490 45.159 0.331 RESID 5 (G): H 8.120 8.120 8.132 -0.012 RESID 6 (D): N 117.918 117.918 118.244 -0.326 RESID 6 (D): HA 4.906 4.906 4.376 0.530 RESID 6 (D): C 175.114 175.114 174.240 0.874 RESID 6 (D): CA 53.119 53.119 54.291 -1.172 RESID 6 (D): CB 37.959 37.959 39.887 -1.928 RESID 6 (D): H 8.204 8.204 8.266 -0.062 RESID 7 (F): N 119.801 119.801 118.101 1.700 RESID 7 (F): HA 4.710 4.710 4.684 0.026 RESID 7 (F): C 175.789 175.789 174.307 1.482 RESID 7 (F): CA 58.676 58.676 58.270 0.405 RESID 7 (F): CB 39.169 39.169 40.377 -1.208 RESID 7 (F): H 8.072 8.072 7.971 0.101 RESID 8 (D): N 117.963 117.963 121.372 -3.409 RESID 8 (D): HA 4.777 4.777 4.876 -0.099 RESID 8 (D): C 174.919 174.919 176.214 -1.295 RESID 8 (D): CA 53.580 53.580 54.093 -0.513 RESID 8 (D): CB 37.723 37.723 42.046 -4.323 RESID 8 (D): H 8.184 8.184 8.729 -0.545 RESID 9 (N): N 117.736 117.736 121.058 -3.322 RESID 9 (N): HA 4.790 4.790 4.536 0.254 RESID 9 (N): C 174.974 174.974 175.779 -0.805 RESID 9 (N): CA 53.736 53.736 55.563 -1.827 RESID 9 (N): CB 38.570 38.570 38.875 -0.305 RESID 9 (N): H 8.080 8.080 8.495 -0.415 RESID 10 (Y): N 119.580 119.580 119.489 0.091 RESID 10 (Y): HA 4.626 4.626 4.280 0.346 RESID 10 (Y): C 175.935 175.935 176.273 -0.338 RESID 10 (Y): CA 58.779 58.779 60.280 -1.501 RESID 10 (Y): CB 38.514 38.514 38.385 0.129 RESID 10 (Y): H 7.869 7.869 8.208 -0.339 RESID 11 (Y): N 120.254 120.254 123.167 -2.913 RESID 11 (Y): HA 4.619 4.619 4.251 0.368 RESID 11 (Y): C 176.666 176.666 174.651 2.015 RESID 11 (Y): CA 58.856 58.856 58.885 -0.029 RESID 11 (Y): CB 38.488 38.488 37.430 1.058 RESID 11 (Y): H 7.906 7.906 8.862 -0.956 RESID 12 (G): N 108.226 108.226 104.566 3.660 RESID 12 (G): C 174.314 174.314 173.213 1.101 RESID 12 (G): CA 45.780 45.780 45.752 0.028 RESID 12 (G): H 7.817 7.817 7.642 0.175 RESID 13 (A): N 122.970 122.970 122.708 0.262 RESID 13 (A): HA 4.470 4.470 4.481 -0.011 RESID 13 (A): C 178.137 178.137 177.551 0.586 RESID 13 (A): CA 53.450 53.450 53.973 -0.523 RESID 13 (A): CB 18.683 18.683 19.753 -1.071 RESID 13 (A): H 7.913 7.913 8.197 -0.284 RESID 14 (D): N 116.374 116.374 118.276 -1.902 RESID 14 (D): HA 4.875 4.875 4.548 0.327 RESID 14 (D): C 175.450 175.450 177.721 -2.271 RESID 14 (D): CA 53.640 53.640 55.710 -2.070 RESID 14 (D): CB 37.862 37.862 40.939 -3.077 RESID 14 (D): H 8.348 8.348 8.204 0.144 RESID 15 (N): N 118.423 118.423 118.089 0.334 RESID 15 (N): HA 4.870 4.870 4.308 0.562 RESID 15 (N): C 176.054 176.054 175.806 0.248 RESID 15 (N): CA 54.428 54.428 55.202 -0.774 RESID 15 (N): CB 38.682 38.682 38.478 0.204 RESID 15 (N): H 8.272 8.272 8.585 -0.313 RESID 16 (Q): N 120.129 120.129 114.970 5.159 RESID 16 (Q): HA 4.416 4.416 4.289 0.127 RESID 16 (Q): C 177.337 177.337 175.770 1.567 RESID 16 (Q): CA 58.256 58.256 56.369 1.887 RESID 16 (Q): CB 28.784 28.784 28.979 -0.195 RESID 16 (Q): H 8.481 8.481 8.198 0.283 RESID 17 (S): N 115.051 115.051 116.331 -1.280 RESID 17 (S): HA 4.505 4.505 4.758 -0.253 RESID 17 (S): C 175.596 175.596 176.144 -0.548 RESID 17 (S): CA 60.767 60.767 59.728 1.039 RESID 17 (S): CB 63.325 63.325 65.474 -2.149 RESID 17 (S): H 8.380 8.380 8.051 0.329 RESID 18 (E): N 120.901 120.901 122.296 -1.395 RESID 18 (E): HA 4.459 4.459 3.948 0.511 RESID 18 (E): C 177.867 177.867 177.947 -0.080 RESID 18 (E): CA 58.223 58.223 59.162 -0.939 RESID 18 (E): CB 28.065 28.065 28.658 -0.593 RESID 18 (E): H 8.233 8.233 8.221 0.012 RESID 19 (C): N 118.899 118.899 117.730 1.169 RESID 19 (C): HA 4.476 4.476 4.193 0.283 RESID 19 (C): C 175.896 175.896 175.991 -0.095 RESID 19 (C): CA 61.262 61.262 60.980 0.282 RESID 19 (C): CB 27.059 27.059 27.678 -0.619 RESID 19 (C): H 8.245 8.245 8.126 0.119 RESID 20 (E): N 120.324 120.324 119.282 1.042 RESID 20 (E): HA 4.327 4.327 4.310 0.017 RESID 20 (E): C 177.163 177.163 177.964 -0.801 RESID 20 (E): CA 58.372 58.372 57.284 1.088 RESID 20 (E): CB 28.044 28.044 28.830 -0.786 RESID 20 (E): H 8.299 8.299 8.372 -0.073 RESID 21 (Y): N 118.601 118.601 123.175 -4.574 RESID 21 (Y): HA 4.605 4.605 4.223 0.382 RESID 21 (Y): C 177.166 177.166 176.207 0.959 RESID 21 (Y): CA 60.406 60.406 62.125 -1.719 RESID 21 (Y): CB 38.478 38.478 38.511 -0.033 RESID 21 (Y): H 8.165 8.165 8.443 -0.278 RESID 22 (T): N 112.362 112.362 110.339 2.023 RESID 22 (T): HA 4.203 4.203 4.332 -0.129 RESID 22 (T): C 176.226 176.226 174.406 1.820 RESID 22 (T): CA 64.825 64.825 63.800 1.025 RESID 22 (T): CB 69.471 69.471 68.345 1.126 RESID 22 (T): H 8.063 8.063 8.244 -0.181 RESID 23 (D): N 121.414 121.414 121.419 -0.005 RESID 23 (D): HA 4.743 4.743 4.834 -0.091 RESID 23 (D): C 176.664 176.664 176.931 -0.267 RESID 23 (D): CA 55.159 55.159 55.503 -0.344 RESID 23 (D): CB 37.475 37.475 41.447 -3.972 RESID 23 (D): H 8.355 8.355 8.411 -0.056 RESID 24 (W): N 121.858 121.858 123.519 -1.661 RESID 24 (W): HA 4.640 4.640 3.933 0.707 RESID 24 (W): C 178.311 178.311 177.324 0.987 RESID 24 (W): CA 59.644 59.644 61.538 -1.894 RESID 24 (W): CB 28.743 28.743 29.340 -0.598 RESID 24 (W): H 8.363 8.363 8.983 -0.620 RESID 25 (K): N 120.099 120.099 117.691 2.408 RESID 25 (K): HA 4.076 4.076 2.098 1.978 RESID 25 (K): C 177.946 177.946 177.618 0.328 RESID 25 (K): CA 58.134 58.134 57.997 0.137 RESID 25 (K): CB 32.270 32.270 31.787 0.483 RESID 25 (K): H 8.291 8.291 7.630 0.661 RESID 26 (S): N 113.558 113.558 111.862 1.696 RESID 26 (S): HA 4.541 4.541 4.421 0.120 RESID 26 (S): C 175.212 175.212 175.081 0.131 RESID 26 (S): CA 59.813 59.813 59.906 -0.093 RESID 26 (S): CB 63.672 63.672 64.846 -1.174 RESID 26 (S): H 8.088 8.088 8.007 0.081 RESID 27 (S): N 116.456 116.456 117.430 -0.974 RESID 27 (S): HA 4.534 4.534 4.479 0.055 RESID 27 (S): C 175.216 175.216 174.704 0.512 RESID 27 (S): CA 60.042 60.042 59.054 0.987 RESID 27 (S): CB 63.782 63.782 63.100 0.682 RESID 27 (S): H 8.025 8.025 8.439 -0.414 RESID 28 (G): N 108.769 108.769 107.939 0.830 RESID 28 (G): C 174.198 174.198 172.583 1.615 RESID 28 (G): CA 45.875 45.875 44.901 0.974 RESID 28 (G): H 8.051 8.051 7.658 0.393 RESID 29 (A): N 121.719 121.719 121.111 0.608 RESID 29 (A): HA 4.411 4.411 4.466 -0.055 RESID 29 (A): C 177.554 177.554 176.505 1.049 RESID 29 (A): CA 53.085 53.085 53.263 -0.178 RESID 29 (A): CB 18.774 18.774 18.947 -0.173 RESID 29 (A): H 7.749 7.749 7.780 -0.031 RESID 30 (L): N 118.220 118.220 113.058 5.162 RESID 30 (L): HA 4.546 4.546 4.420 0.126 RESID 30 (L): C 176.978 176.978 177.533 -0.555 RESID 30 (L): CA 55.667 55.667 55.913 -0.246 RESID 30 (L): CB 42.756 42.756 41.827 0.929 RESID 30 (L): H 7.660 7.660 7.664 -0.004 RESID 31 (I): N 118.934 118.934 119.937 -1.003 RESID 31 (I): HA 4.385 4.385 4.180 0.205 RESID 31 (I): C 175.025 175.025 174.962 0.063 RESID 31 (I): CA 62.676 62.676 65.411 -2.735 RESID 31 (I): CB 37.571 37.571 35.622 1.949 RESID 31 (I): H 7.446 7.446 8.070 -0.624 RESID 32 (P): HA 4.479 4.479 4.279 0.200 RESID 32 (P): C 177.601 177.601 178.061 -0.460 RESID 32 (P): CA 65.320 65.320 65.720 -0.400 RESID 32 (P): CB 31.235 31.235 30.780 0.455 RESID 33 (A): N 118.822 118.822 122.570 -3.748 RESID 33 (A): HA 4.367 4.367 4.069 0.298 RESID 33 (A): C 179.269 179.269 179.609 -0.340 RESID 33 (A): CA 54.817 54.817 55.459 -0.642 RESID 33 (A): CB 17.892 17.892 18.012 -0.120 RESID 33 (A): H 7.293 7.293 7.462 -0.169 RESID 34 (I): N 116.953 116.953 119.584 -2.631 RESID 34 (I): HA 4.090 4.090 3.827 0.263 RESID 34 (I): C 177.061 177.061 178.176 -1.115 RESID 34 (I): CA 63.985 63.985 63.579 0.406 RESID 34 (I): CB 38.119 38.119 37.087 1.032 RESID 34 (I): H 7.766 7.766 7.790 -0.024 RESID 35 (Y): N 118.432 118.432 120.632 -2.200 RESID 35 (Y): HA 4.368 4.368 4.040 0.328 RESID 35 (Y): C 178.052 178.052 178.111 -0.059 RESID 35 (Y): CA 61.122 61.122 62.590 -1.468 RESID 35 (Y): CB 37.936 37.936 38.133 -0.197 RESID 35 (Y): H 7.988 7.988 8.052 -0.064 RESID 36 (M): N 117.042 117.042 117.914 -0.872 RESID 36 (M): HA 4.534 4.534 4.113 0.421 RESID 36 (M): C 177.734 177.734 178.561 -0.827 RESID 36 (M): CA 58.272 58.272 58.316 -0.043 RESID 36 (M): CB 31.979 31.979 31.840 0.139 RESID 36 (M): H 7.934 7.934 8.504 -0.570 RESID 37 (L): N 120.539 120.539 119.095 1.444 RESID 37 (L): HA 4.343 4.343 4.139 0.204 RESID 37 (L): C 178.746 178.746 178.183 0.563 RESID 37 (L): CA 58.712 58.712 58.183 0.529 RESID 37 (L): CB 42.038 42.038 42.299 -0.261 RESID 37 (L): H 8.013 8.013 7.722 0.291 RESID 38 (V): N 117.729 117.729 117.382 0.347 RESID 38 (V): HA 3.777 3.777 3.953 -0.176 RESID 38 (V): C 179.009 179.009 177.088 1.921 RESID 38 (V): CA 67.199 67.199 64.076 3.123 RESID 38 (V): CB 31.665 31.665 32.236 -0.570 RESID 38 (V): H 8.360 8.360 7.792 0.568 RESID 39 (F): N 120.549 120.549 123.114 -2.565 RESID 39 (F): HA 4.425 4.425 4.667 -0.242 RESID 39 (F): C 179.129 179.129 176.145 2.984 RESID 39 (F): CA 61.522 61.522 60.873 0.649 RESID 39 (F): CB 39.103 39.103 41.208 -2.105 RESID 39 (F): H 8.225 8.225 8.322 -0.097 RESID 40 (L): N 122.778 122.778 117.395 5.383 RESID 40 (L): HA 4.167 4.167 4.181 -0.014 RESID 40 (L): C 180.673 180.673 177.711 2.962 RESID 40 (L): CA 58.638 58.638 57.727 0.910 RESID 40 (L): CB 42.164 42.164 41.327 0.837 RESID 40 (L): H 8.874 8.874 8.453 0.421 RESID 41 (L): N 122.144 122.144 119.764 2.380 RESID 41 (L): HA 4.236 4.236 4.218 0.018 RESID 41 (L): C 180.709 180.709 178.885 1.824 RESID 41 (L): CA 58.470 58.470 57.257 1.213 RESID 41 (L): CB 41.778 41.778 42.092 -0.314 RESID 41 (L): H 9.193 9.193 8.035 1.158 RESID 42 (G): N 107.124 107.124 105.522 1.602 RESID 42 (G): C 176.537 176.537 175.471 1.066 RESID 42 (G): CA 46.733 46.733 46.669 0.064 RESID 42 (G): H 8.755 8.755 7.581 1.174 RESID 43 (T): N 113.411 113.411 116.035 -2.624 RESID 43 (T): HA 4.299 4.299 3.877 0.422 RESID 43 (T): C 176.797 176.797 175.115 1.682 RESID 43 (T): CA 64.990 64.990 64.970 0.020 RESID 43 (T): CB 69.731 69.731 68.133 1.598 RESID 43 (T): H 8.179 8.179 8.083 0.096 RESID 44 (T): N 114.667 114.667 114.221 0.446 RESID 44 (T): HA 4.366 4.366 4.372 -0.006 RESID 44 (T): C 176.375 176.375 174.568 1.807 RESID 44 (T): CA 64.833 64.833 63.412 1.421 RESID 44 (T): CB 69.988 69.988 69.579 0.409 RESID 44 (T): H 8.026 8.026 7.287 0.739 RESID 45 (G): N 109.336 109.336 106.533 2.803 RESID 45 (G): C 174.924 174.924 174.043 0.881 RESID 45 (G): CA 46.727 46.727 44.986 1.741 RESID 45 (G): H 8.261 8.261 7.880 0.381 RESID 46 (N): N 117.547 117.547 118.056 -0.509 RESID 46 (N): HA 4.739 4.739 4.862 -0.123 RESID 46 (N): C 176.815 176.815 176.296 0.519 RESID 46 (N): CA 55.350 55.350 54.171 1.179 RESID 46 (N): CB 38.493 38.493 40.374 -1.881 RESID 46 (N): H 8.083 8.083 8.573 -0.490 RESID 47 (G): N 106.960 106.960 110.277 -3.317 RESID 47 (G): C 175.001 175.001 176.129 -1.128 RESID 47 (G): CA 46.987 46.987 47.321 -0.334 RESID 47 (G): H 8.318 8.318 7.890 0.428 RESID 48 (L): N 120.991 120.991 122.469 -1.478 RESID 48 (L): HA 4.489 4.489 4.071 0.418 RESID 48 (L): C 180.375 180.375 178.356 2.019 RESID 48 (L): CA 58.248 58.248 57.818 0.430 RESID 48 (L): CB 42.047 42.047 41.639 0.408 RESID 48 (L): H 7.999 7.999 7.332 0.667 RESID 49 (V): N 121.040 121.040 118.974 2.066 RESID 49 (V): HA 3.833 3.833 3.722 0.111 RESID 49 (V): C 178.016 178.016 178.184 -0.168 RESID 49 (V): CA 67.217 67.217 67.062 0.155 RESID 49 (V): CB 31.940 31.940 31.345 0.595 RESID 49 (V): H 7.989 7.989 7.711 0.278 RESID 50 (L): N 119.986 119.986 119.316 0.670 RESID 50 (L): HA 4.197 4.197 4.024 0.173 RESID 50 (L): C 178.823 178.823 179.494 -0.671 RESID 50 (L): CA 58.690 58.690 58.102 0.587 RESID 50 (L): CB 41.665 41.665 41.556 0.109 RESID 50 (L): H 7.926 7.926 7.860 0.066 RESID 51 (W): N 117.842 117.842 120.792 -2.950 RESID 51 (W): HA 4.687 4.687 4.438 0.249 RESID 51 (W): C 178.729 178.729 178.115 0.614 RESID 51 (W): CA 60.380 60.380 60.995 -0.615 RESID 51 (W): CB 29.541 29.541 29.867 -0.326 RESID 51 (W): H 8.525 8.525 8.399 0.126 RESID 52 (T): N 114.722 114.722 117.548 -2.826 RESID 52 (T): HA 4.007 4.007 3.710 0.297 RESID 52 (T): C 176.228 176.228 176.552 -0.324 RESID 52 (T): CA 67.517 67.517 66.545 0.972 RESID 52 (T): CB 69.051 69.051 68.384 0.667 RESID 52 (T): H 8.248 8.248 8.643 -0.395 RESID 53 (V): N 123.008 123.008 121.013 1.995 RESID 53 (V): HA 3.748 3.748 3.630 0.118 RESID 53 (V): C 178.474 178.474 177.472 1.002 RESID 53 (V): CA 67.455 67.455 66.782 0.673 RESID 53 (V): CB 31.840 31.840 31.352 0.488 RESID 53 (V): H 8.634 8.634 8.740 -0.106 RESID 54 (F): N 119.554 119.554 118.534 1.020 RESID 54 (F): HA 4.410 4.410 4.099 0.311 RESID 54 (F): C 179.173 179.173 176.961 2.212 RESID 54 (F): CA 61.087 61.087 62.035 -0.947 RESID 54 (F): CB 38.790 38.790 38.804 -0.014 RESID 54 (F): H 8.860 8.860 7.597 1.263 RESID 55 (R): N 118.355 118.355 116.206 2.149 RESID 55 (R): HA 4.120 4.120 3.972 0.148 RESID 55 (R): C 178.719 178.719 177.490 1.229 RESID 55 (R): CA 58.976 58.976 56.979 1.997 RESID 55 (R): CB 30.078 30.078 29.230 0.848 RESID 55 (R): H 8.296 8.296 7.373 0.923 RESID 56 (K): N 119.698 119.698 118.467 1.231 RESID 56 (K): HA 4.293 4.293 4.185 0.108 RESID 56 (K): C 178.742 178.742 177.001 1.741 RESID 56 (K): CA 59.051 59.051 58.579 0.472 RESID 56 (K): CB 32.771 32.771 33.035 -0.264 RESID 56 (K): H 8.377 8.377 7.684 0.693 RESID 57 (K): N 119.104 119.104 116.861 2.243 RESID 57 (K): HA 4.345 4.345 4.378 -0.033 RESID 57 (K): C 178.311 178.311 177.647 0.664 RESID 57 (K): CA 58.132 58.132 57.331 0.801 RESID 57 (K): CB 32.690 32.690 32.392 0.298 RESID 57 (K): H 8.610 8.610 7.969 0.641 RESID 58 (G): N 106.684 106.684 106.931 -0.247 RESID 58 (G): C 174.451 174.451 175.424 -0.973 RESID 58 (G): CA 45.913 45.913 45.701 0.212 RESID 58 (G): H 8.154 8.154 7.512 0.642 RESID 59 (H): N 116.995 116.995 119.791 -2.796 RESID 59 (H): HA 4.775 4.775 4.391 0.384 RESID 59 (H): C 174.529 174.529 175.691 -1.162 RESID 59 (H): CA 56.140 56.140 56.507 -0.367 RESID 59 (H): CB 28.627 28.627 29.660 -1.034 RESID 59 (H): H 8.106 8.106 7.636 0.470 RESID 60 (H): N 117.887 117.887 117.287 0.600 RESID 60 (H): HA 4.846 4.846 3.985 0.861 RESID 60 (H): C 174.247 174.247 175.047 -0.800 RESID 60 (H): CA 55.907 55.907 58.116 -2.209 RESID 60 (H): CB 29.050 29.050 29.866 -0.816 RESID 60 (H): H 8.425 8.425 8.129 0.296 RESID 61 (H): N 118.329 118.329 112.052 6.277 RESID 61 (H): HA 4.873 4.873 4.867 0.006 RESID 61 (H): C 174.139 174.139 174.889 -0.750 RESID 61 (H): CA 55.794 55.794 55.011 0.782 RESID 61 (H): CB 29.270 29.270 31.568 -2.298 RESID 61 (H): H 8.573 8.573 7.398 1.175 RESID 62 (H): N 118.968 118.968 118.101 0.867 RESID 62 (H): HA 4.875 4.875 4.556 0.319 RESID 62 (H): C 173.827 173.827 175.935 -2.108 RESID 62 (H): CA 55.768 55.768 57.642 -1.873 RESID 62 (H): CB 29.268 29.268 30.624 -1.356 RESID 62 (H): H 8.662 8.662 8.924 -0.262 RESID 63 (H): N 118.949 118.949 118.718 0.231 RESID 63 (H): HA 4.850 4.850 4.420 0.430 RESID 63 (H): C 173.433 173.433 173.806 -0.373 RESID 63 (H): CA 55.789 55.789 55.637 0.152 RESID 63 (H): CB 29.462 29.462 28.481 0.981 RESID 63 (H): H 8.518 8.518 8.254 0.264 N HA C CA CB H RESID 3 (E): 0.002 0.060 0.585 -0.515 -0.805 -0.287 RESID 4 (G): 0.183 ----- -0.500 0.161 ----- -0.145 RESID 5 (G): -2.511 ----- -0.656 0.331 ----- -0.012 RESID 6 (D): -0.326 0.530 0.874 -1.172 -1.928 -0.062 RESID 7 (F): 1.700 0.026 1.482 0.405 -1.208 0.101 RESID 8 (D): -3.409 -0.099 -1.295 -0.513 -4.323 -0.545 RESID 9 (N): -3.322 0.254 -0.805 -1.827 -0.305 -0.415 RESID 10 (Y): 0.091 0.346 -0.338 -1.501 0.129 -0.339 RESID 11 (Y): -2.913 0.368 2.015 -0.029 1.058 -0.956 RESID 12 (G): 3.660 ----- 1.101 0.028 ----- 0.175 RESID 13 (A): 0.262 -0.011 0.586 -0.523 -1.071 -0.284 RESID 14 (D): -1.902 0.327 -2.271 -2.070 -3.077 0.144 RESID 15 (N): 0.334 0.562 0.248 -0.774 0.204 -0.313 RESID 16 (Q): 5.159 0.127 1.567 1.887 -0.195 0.283 RESID 17 (S): -1.280 -0.253 -0.548 1.039 -2.149 0.329 RESID 18 (E): -1.395 0.511 -0.080 -0.939 -0.593 0.012 RESID 19 (C): 1.169 0.283 -0.095 0.282 -0.619 0.119 RESID 20 (E): 1.042 0.017 -0.801 1.088 -0.786 -0.073 RESID 21 (Y): -4.574 0.382 0.959 -1.719 -0.033 -0.278 RESID 22 (T): 2.023 -0.129 1.820 1.025 1.126 -0.181 RESID 23 (D): -0.005 -0.091 -0.267 -0.344 -3.972 -0.056 RESID 24 (W): -1.661 0.707 0.987 -1.894 -0.598 -0.620 RESID 25 (K): 2.408 1.978 0.328 0.137 0.483 0.661 RESID 26 (S): 1.696 0.120 0.131 -0.093 -1.174 0.081 RESID 27 (S): -0.974 0.055 0.512 0.987 0.682 -0.414 RESID 28 (G): 0.830 ----- 1.615 0.974 ----- 0.393 RESID 29 (A): 0.608 -0.055 1.049 -0.178 -0.173 -0.031 RESID 30 (L): 5.162 0.126 -0.555 -0.246 0.929 -0.004 RESID 31 (I): -1.003 0.205 0.063 -2.735 1.949 -0.624 RESID 32 (P): ----- 0.200 -0.460 -0.400 0.455 ----- RESID 33 (A): -3.748 0.298 -0.340 -0.642 -0.120 -0.169 RESID 34 (I): -2.631 0.263 -1.115 0.406 1.032 -0.024 RESID 35 (Y): -2.200 0.328 -0.059 -1.468 -0.197 -0.064 RESID 36 (M): -0.872 0.421 -0.827 -0.043 0.139 -0.570 RESID 37 (L): 1.444 0.204 0.563 0.529 -0.261 0.291 RESID 38 (V): 0.347 -0.176 1.921 3.123 -0.570 0.568 RESID 39 (F): -2.565 -0.242 2.984 0.649 -2.105 -0.097 RESID 40 (L): 5.383 -0.014 2.962 0.910 0.837 0.421 RESID 41 (L): 2.380 0.018 1.824 1.213 -0.314 1.158 RESID 42 (G): 1.602 ----- 1.066 0.064 ----- 1.174 RESID 43 (T): -2.624 0.422 1.682 0.020 1.598 0.096 RESID 44 (T): 0.446 -0.006 1.807 1.421 0.409 0.739 RESID 45 (G): 2.803 ----- 0.881 1.741 ----- 0.381 RESID 46 (N): -0.509 -0.123 0.519 1.179 -1.881 -0.490 RESID 47 (G): -3.317 ----- -1.128 -0.334 ----- 0.428 RESID 48 (L): -1.478 0.418 2.019 0.430 0.408 0.667 RESID 49 (V): 2.066 0.111 -0.168 0.155 0.595 0.278 RESID 50 (L): 0.670 0.173 -0.671 0.587 0.109 0.066 RESID 51 (W): -2.950 0.249 0.614 -0.615 -0.326 0.126 RESID 52 (T): -2.826 0.297 -0.324 0.972 0.667 -0.395 RESID 53 (V): 1.995 0.118 1.002 0.673 0.488 -0.106 RESID 54 (F): 1.020 0.311 2.212 -0.947 -0.014 1.263 RESID 55 (R): 2.149 0.148 1.229 1.997 0.848 0.923 RESID 56 (K): 1.231 0.108 1.741 0.472 -0.264 0.693 RESID 57 (K): 2.243 -0.033 0.664 0.801 0.298 0.641 RESID 58 (G): -0.247 ----- -0.973 0.212 ----- 0.642 RESID 59 (H): -2.796 0.384 -1.162 -0.367 -1.034 0.470 RESID 60 (H): 0.600 0.861 -0.800 -2.209 -0.816 0.296 RESID 61 (H): 6.277 0.006 -0.750 0.782 -2.298 1.175 RESID 62 (H): 0.867 0.319 -2.108 -1.873 -1.356 -0.262 RESID 63 (H): 0.231 0.430 -0.373 0.152 0.981 0.264 DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 61 Average Difference: -0.084 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 66 Average Difference: -0.185 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 62 Average Difference: -0.344 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 62 Average Difference: -0.003 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 54 Average Difference: 0.377 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 61 Average Difference: -0.121 +/- 0.482 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.033 0.289 RESID 2 (E): HA 4.678 4.678 4.368 0.310 RESID 2 (E): C 175.160 175.160 176.001 -0.841 RESID 2 (E): CA 56.093 56.093 56.240 -0.147 RESID 2 (E): CB 29.175 29.175 27.850 1.325 RESID 2 (E): H 8.641 8.641 8.518 0.123 RESID 3 (E): N 121.391 121.391 118.115 3.276 RESID 3 (E): HA 4.630 4.630 4.015 0.615 RESID 3 (E): C 176.097 176.097 175.554 0.543 RESID 3 (E): CA 56.087 56.087 57.227 -1.140 RESID 3 (E): CB 29.184 29.184 30.105 -0.921 RESID 3 (E): H 8.448 8.448 8.087 0.361 RESID 4 (G): N 109.002 109.002 109.939 -0.937 RESID 4 (G): C 174.407 174.407 173.927 0.480 RESID 4 (G): CA 45.445 45.445 45.510 -0.065 RESID 4 (G): H 8.333 8.333 8.843 -0.510 RESID 5 (G): N 107.419 107.419 109.941 -2.522 RESID 5 (G): C 173.914 173.914 172.635 1.279 RESID 5 (G): CA 45.490 45.490 45.623 -0.133 RESID 5 (G): H 8.120 8.120 8.169 -0.049 RESID 6 (D): N 117.918 117.918 118.681 -0.763 RESID 6 (D): HA 4.906 4.906 4.662 0.244 RESID 6 (D): C 175.114 175.114 175.143 -0.029 RESID 6 (D): CA 53.119 53.119 53.632 -0.513 RESID 6 (D): CB 37.959 37.959 41.042 -3.083 RESID 6 (D): H 8.204 8.204 8.162 0.042 RESID 7 (F): N 119.801 119.801 122.029 -2.228 RESID 7 (F): HA 4.710 4.710 4.543 0.167 RESID 7 (F): C 175.789 175.789 175.714 0.075 RESID 7 (F): CA 58.676 58.676 58.127 0.549 RESID 7 (F): CB 39.169 39.169 40.251 -1.082 RESID 7 (F): H 8.072 8.072 8.001 0.071 RESID 8 (D): N 117.963 117.963 124.199 -6.236 RESID 8 (D): HA 4.777 4.777 3.946 0.831 RESID 8 (D): C 174.919 174.919 176.166 -1.247 RESID 8 (D): CA 53.580 53.580 54.823 -1.243 RESID 8 (D): CB 37.723 37.723 39.965 -2.242 RESID 8 (D): H 8.184 8.184 8.395 -0.211 RESID 9 (N): N 117.736 117.736 115.222 2.514 RESID 9 (N): HA 4.790 4.790 4.218 0.572 RESID 9 (N): C 174.974 174.974 176.647 -1.673 RESID 9 (N): CA 53.736 53.736 55.770 -2.034 RESID 9 (N): CB 38.570 38.570 38.232 0.338 RESID 9 (N): H 8.080 8.080 7.959 0.121 RESID 10 (Y): N 119.580 119.580 114.943 4.637 RESID 10 (Y): HA 4.626 4.626 4.474 0.152 RESID 10 (Y): C 175.935 175.935 175.145 0.790 RESID 10 (Y): CA 58.779 58.779 58.217 0.562 RESID 10 (Y): CB 38.514 38.514 36.216 2.298 RESID 10 (Y): H 7.869 7.869 7.522 0.347 RESID 11 (Y): N 120.254 120.254 119.790 0.464 RESID 11 (Y): HA 4.619 4.619 4.601 0.018 RESID 11 (Y): C 176.666 176.666 174.889 1.777 RESID 11 (Y): CA 58.856 58.856 58.281 0.575 RESID 11 (Y): CB 38.488 38.488 39.824 -1.336 RESID 11 (Y): H 7.906 7.906 8.037 -0.131 RESID 12 (G): N 108.226 108.226 105.695 2.531 RESID 12 (G): C 174.314 174.314 173.275 1.039 RESID 12 (G): CA 45.780 45.780 45.732 0.048 RESID 12 (G): H 7.817 7.817 7.792 0.025 RESID 13 (A): N 122.970 122.970 122.814 0.156 RESID 13 (A): HA 4.470 4.470 4.774 -0.304 RESID 13 (A): C 178.137 178.137 178.084 0.053 RESID 13 (A): CA 53.450 53.450 52.093 1.357 RESID 13 (A): CB 18.683 18.683 20.093 -1.409 RESID 13 (A): H 7.913 7.913 7.728 0.185 RESID 14 (D): N 116.374 116.374 119.784 -3.410 RESID 14 (D): HA 4.875 4.875 4.529 0.346 RESID 14 (D): C 175.450 175.450 177.346 -1.896 RESID 14 (D): CA 53.640 53.640 56.180 -2.540 RESID 14 (D): CB 37.862 37.862 40.694 -2.832 RESID 14 (D): H 8.348 8.348 8.495 -0.147 RESID 15 (N): N 118.423 118.423 116.966 1.457 RESID 15 (N): HA 4.870 4.870 4.519 0.351 RESID 15 (N): C 176.054 176.054 176.068 -0.014 RESID 15 (N): CA 54.428 54.428 55.627 -1.200 RESID 15 (N): CB 38.682 38.682 38.489 0.193 RESID 15 (N): H 8.272 8.272 8.612 -0.340 RESID 16 (Q): N 120.129 120.129 114.541 5.588 RESID 16 (Q): HA 4.416 4.416 4.394 0.022 RESID 16 (Q): C 177.337 177.337 176.353 0.984 RESID 16 (Q): CA 58.256 58.256 57.241 1.015 RESID 16 (Q): CB 28.784 28.784 29.346 -0.562 RESID 16 (Q): H 8.481 8.481 7.810 0.671 RESID 17 (S): N 115.051 115.051 116.606 -1.555 RESID 17 (S): HA 4.505 4.505 4.817 -0.312 RESID 17 (S): C 175.596 175.596 176.061 -0.465 RESID 17 (S): CA 60.767 60.767 59.237 1.530 RESID 17 (S): CB 63.325 63.325 64.287 -0.961 RESID 17 (S): H 8.380 8.380 8.257 0.123 RESID 18 (E): N 120.901 120.901 121.665 -0.764 RESID 18 (E): HA 4.459 4.459 4.071 0.388 RESID 18 (E): C 177.867 177.867 177.179 0.688 RESID 18 (E): CA 58.223 58.223 59.025 -0.802 RESID 18 (E): CB 28.065 28.065 29.007 -0.942 RESID 18 (E): H 8.233 8.233 8.832 -0.599 RESID 19 (C): N 118.899 118.899 116.895 2.004 RESID 19 (C): HA 4.476 4.476 4.597 -0.121 RESID 19 (C): C 175.896 175.896 175.925 -0.029 RESID 19 (C): CA 61.262 61.262 58.621 2.641 RESID 19 (C): CB 27.059 27.059 28.806 -1.747 RESID 19 (C): H 8.245 8.245 8.097 0.148 RESID 20 (E): N 120.324 120.324 121.092 -0.768 RESID 20 (E): HA 4.327 4.327 4.247 0.080 RESID 20 (E): C 177.163 177.163 178.190 -1.027 RESID 20 (E): CA 58.372 58.372 57.962 0.410 RESID 20 (E): CB 28.044 28.044 29.644 -1.600 RESID 20 (E): H 8.299 8.299 7.863 0.436 RESID 21 (Y): N 118.601 118.601 122.503 -3.902 RESID 21 (Y): HA 4.605 4.605 4.285 0.320 RESID 21 (Y): C 177.166 177.166 177.424 -0.258 RESID 21 (Y): CA 60.406 60.406 62.607 -2.201 RESID 21 (Y): CB 38.478 38.478 38.443 0.035 RESID 21 (Y): H 8.165 8.165 9.018 -0.853 RESID 22 (T): N 112.362 112.362 111.299 1.063 RESID 22 (T): HA 4.203 4.203 4.025 0.178 RESID 22 (T): C 176.226 176.226 174.867 1.359 RESID 22 (T): CA 64.825 64.825 64.189 0.636 RESID 22 (T): CB 69.471 69.471 68.118 1.353 RESID 22 (T): H 8.063 8.063 8.256 -0.193 RESID 23 (D): N 121.414 121.414 121.860 -0.446 RESID 23 (D): HA 4.743 4.743 4.653 0.090 RESID 23 (D): C 176.664 176.664 177.587 -0.923 RESID 23 (D): CA 55.159 55.159 56.119 -0.960 RESID 23 (D): CB 37.475 37.475 41.563 -4.088 RESID 23 (D): H 8.355 8.355 8.155 0.200 RESID 24 (W): N 121.858 121.858 123.256 -1.398 RESID 24 (W): HA 4.640 4.640 4.068 0.572 RESID 24 (W): C 178.311 178.311 177.520 0.791 RESID 24 (W): CA 59.644 59.644 61.309 -1.665 RESID 24 (W): CB 28.743 28.743 29.253 -0.510 RESID 24 (W): H 8.363 8.363 8.704 -0.341 RESID 25 (K): N 120.099 120.099 117.192 2.907 RESID 25 (K): HA 4.076 4.076 2.354 1.722 RESID 25 (K): C 177.946 177.946 177.761 0.185 RESID 25 (K): CA 58.134 58.134 57.927 0.207 RESID 25 (K): CB 32.270 32.270 31.446 0.824 RESID 25 (K): H 8.291 8.291 7.379 0.912 RESID 26 (S): N 113.558 113.558 112.900 0.658 RESID 26 (S): HA 4.541 4.541 4.313 0.228 RESID 26 (S): C 175.212 175.212 175.759 -0.547 RESID 26 (S): CA 59.813 59.813 60.209 -0.396 RESID 26 (S): CB 63.672 63.672 64.290 -0.618 RESID 26 (S): H 8.088 8.088 7.923 0.165 RESID 27 (S): N 116.456 116.456 116.284 0.172 RESID 27 (S): HA 4.534 4.534 4.429 0.105 RESID 27 (S): C 175.216 175.216 174.708 0.508 RESID 27 (S): CA 60.042 60.042 59.368 0.674 RESID 27 (S): CB 63.782 63.782 63.114 0.668 RESID 27 (S): H 8.025 8.025 8.426 -0.401 RESID 28 (G): N 108.769 108.769 107.080 1.689 RESID 28 (G): C 174.198 174.198 172.744 1.454 RESID 28 (G): CA 45.875 45.875 44.497 1.378 RESID 28 (G): H 8.051 8.051 7.892 0.159 RESID 29 (A): N 121.719 121.719 121.307 0.412 RESID 29 (A): HA 4.411 4.411 4.461 -0.050 RESID 29 (A): C 177.554 177.554 176.641 0.913 RESID 29 (A): CA 53.085 53.085 53.303 -0.218 RESID 29 (A): CB 18.774 18.774 19.444 -0.669 RESID 29 (A): H 7.749 7.749 7.683 0.066 RESID 30 (L): N 118.220 118.220 113.844 4.376 RESID 30 (L): HA 4.546 4.546 4.536 0.010 RESID 30 (L): C 176.978 176.978 177.643 -0.665 RESID 30 (L): CA 55.667 55.667 56.017 -0.350 RESID 30 (L): CB 42.756 42.756 42.133 0.623 RESID 30 (L): H 7.660 7.660 7.573 0.087 RESID 31 (I): N 118.934 118.934 119.992 -1.058 RESID 31 (I): HA 4.385 4.385 4.177 0.208 RESID 31 (I): C 175.025 175.025 174.900 0.125 RESID 31 (I): CA 62.676 62.676 65.795 -3.119 RESID 31 (I): CB 37.571 37.571 35.541 2.030 RESID 31 (I): H 7.446 7.446 8.244 -0.798 RESID 32 (P): HA 4.479 4.479 4.299 0.180 RESID 32 (P): C 177.601 177.601 178.101 -0.500 RESID 32 (P): CA 65.320 65.320 65.439 -0.119 RESID 32 (P): CB 31.235 31.235 30.839 0.396 RESID 33 (A): N 118.822 118.822 121.504 -2.682 RESID 33 (A): HA 4.367 4.367 4.122 0.245 RESID 33 (A): C 179.269 179.269 179.670 -0.401 RESID 33 (A): CA 54.817 54.817 54.967 -0.150 RESID 33 (A): CB 17.892 17.892 18.398 -0.506 RESID 33 (A): H 7.293 7.293 7.420 -0.127 RESID 34 (I): N 116.953 116.953 119.493 -2.540 RESID 34 (I): HA 4.090 4.090 3.613 0.477 RESID 34 (I): C 177.061 177.061 177.877 -0.816 RESID 34 (I): CA 63.985 63.985 65.191 -1.206 RESID 34 (I): CB 38.119 38.119 37.989 0.130 RESID 34 (I): H 7.766 7.766 7.824 -0.058 RESID 35 (Y): N 118.432 118.432 119.097 -0.665 RESID 35 (Y): HA 4.368 4.368 3.978 0.390 RESID 35 (Y): C 178.052 178.052 177.864 0.188 RESID 35 (Y): CA 61.122 61.122 62.273 -1.151 RESID 35 (Y): CB 37.936 37.936 38.121 -0.185 RESID 35 (Y): H 7.988 7.988 7.911 0.077 RESID 36 (M): N 117.042 117.042 117.454 -0.412 RESID 36 (M): HA 4.534 4.534 4.241 0.293 RESID 36 (M): C 177.734 177.734 178.344 -0.610 RESID 36 (M): CA 58.272 58.272 58.074 0.198 RESID 36 (M): CB 31.979 31.979 31.915 0.064 RESID 36 (M): H 7.934 7.934 7.959 -0.025 RESID 37 (L): N 120.539 120.539 120.429 0.110 RESID 37 (L): HA 4.343 4.343 4.114 0.229 RESID 37 (L): C 178.746 178.746 179.692 -0.946 RESID 37 (L): CA 58.712 58.712 58.480 0.233 RESID 37 (L): CB 42.038 42.038 42.026 0.012 RESID 37 (L): H 8.013 8.013 7.668 0.344 RESID 38 (V): N 117.729 117.729 116.803 0.926 RESID 38 (V): HA 3.777 3.777 3.703 0.074 RESID 38 (V): C 179.009 179.009 176.147 2.862 RESID 38 (V): CA 67.199 67.199 65.282 1.917 RESID 38 (V): CB 31.665 31.665 31.518 0.147 RESID 38 (V): H 8.360 8.360 8.788 -0.428 RESID 39 (F): N 120.549 120.549 121.318 -0.769 RESID 39 (F): HA 4.425 4.425 4.643 -0.218 RESID 39 (F): C 179.129 179.129 177.033 2.096 RESID 39 (F): CA 61.522 61.522 60.289 1.233 RESID 39 (F): CB 39.103 39.103 41.267 -2.164 RESID 39 (F): H 8.225 8.225 7.802 0.423 RESID 40 (L): N 122.778 122.778 116.199 6.579 RESID 40 (L): HA 4.167 4.167 4.398 -0.231 RESID 40 (L): C 180.673 180.673 176.854 3.819 RESID 40 (L): CA 58.638 58.638 56.873 1.765 RESID 40 (L): CB 42.164 42.164 42.437 -0.273 RESID 40 (L): H 8.874 8.874 8.830 0.044 RESID 41 (L): N 122.144 122.144 117.704 4.440 RESID 41 (L): HA 4.236 4.236 4.485 -0.249 RESID 41 (L): C 180.709 180.709 176.837 3.872 RESID 41 (L): CA 58.470 58.470 54.452 4.018 RESID 41 (L): CB 41.778 41.778 41.781 -0.003 RESID 41 (L): H 9.193 9.193 7.642 1.551 RESID 42 (G): N 107.124 107.124 106.425 0.699 RESID 42 (G): C 176.537 176.537 174.826 1.711 RESID 42 (G): CA 46.733 46.733 46.026 0.707 RESID 42 (G): H 8.755 8.755 7.440 1.315 RESID 43 (T): N 113.411 113.411 115.858 -2.447 RESID 43 (T): HA 4.299 4.299 4.562 -0.263 RESID 43 (T): C 176.797 176.797 173.948 2.849 RESID 43 (T): CA 64.990 64.990 61.723 3.267 RESID 43 (T): CB 69.731 69.731 69.629 0.102 RESID 43 (T): H 8.179 8.179 7.546 0.633 RESID 44 (T): N 114.667 114.667 115.627 -0.960 RESID 44 (T): HA 4.366 4.366 4.310 0.056 RESID 44 (T): C 176.375 176.375 175.093 1.282 RESID 44 (T): CA 64.833 64.833 63.975 0.858 RESID 44 (T): CB 69.988 69.988 70.047 -0.059 RESID 44 (T): H 8.026 8.026 7.642 0.384 RESID 45 (G): N 109.336 109.336 109.950 -0.614 RESID 45 (G): C 174.924 174.924 175.147 -0.223 RESID 45 (G): CA 46.727 46.727 45.287 1.440 RESID 45 (G): H 8.261 8.261 8.676 -0.415 RESID 46 (N): N 117.547 117.547 120.490 -2.943 RESID 46 (N): HA 4.739 4.739 4.387 0.352 RESID 46 (N): C 176.815 176.815 176.914 -0.099 RESID 46 (N): CA 55.350 55.350 55.992 -0.642 RESID 46 (N): CB 38.493 38.493 38.348 0.145 RESID 46 (N): H 8.083 8.083 8.265 -0.182 RESID 47 (G): N 106.960 106.960 108.815 -1.855 RESID 47 (G): C 175.001 175.001 176.190 -1.189 RESID 47 (G): CA 46.987 46.987 46.581 0.405 RESID 47 (G): H 8.318 8.318 8.234 0.084 RESID 48 (L): N 120.991 120.991 122.207 -1.216 RESID 48 (L): HA 4.489 4.489 4.121 0.368 RESID 48 (L): C 180.375 180.375 179.053 1.322 RESID 48 (L): CA 58.248 58.248 57.818 0.430 RESID 48 (L): CB 42.047 42.047 42.086 -0.039 RESID 48 (L): H 7.999 7.999 7.358 0.641 RESID 49 (V): N 121.040 121.040 119.274 1.766 RESID 49 (V): HA 3.833 3.833 3.574 0.259 RESID 49 (V): C 178.016 178.016 177.825 0.191 RESID 49 (V): CA 67.217 67.217 67.297 -0.080 RESID 49 (V): CB 31.940 31.940 31.892 0.048 RESID 49 (V): H 7.989 7.989 7.716 0.273 RESID 50 (L): N 119.986 119.986 118.557 1.429 RESID 50 (L): HA 4.197 4.197 4.049 0.148 RESID 50 (L): C 178.823 178.823 178.043 0.780 RESID 50 (L): CA 58.690 58.690 57.476 1.214 RESID 50 (L): CB 41.665 41.665 41.069 0.596 RESID 50 (L): H 7.926 7.926 8.157 -0.231 RESID 51 (W): N 117.842 117.842 120.839 -2.997 RESID 51 (W): HA 4.687 4.687 4.599 0.087 RESID 51 (W): C 178.729 178.729 177.255 1.474 RESID 51 (W): CA 60.380 60.380 59.629 0.751 RESID 51 (W): CB 29.541 29.541 30.885 -1.344 RESID 51 (W): H 8.525 8.525 8.137 0.388 RESID 52 (T): N 114.722 114.722 116.449 -1.727 RESID 52 (T): HA 4.007 4.007 3.562 0.445 RESID 52 (T): C 176.228 176.228 176.516 -0.288 RESID 52 (T): CA 67.517 67.517 66.721 0.796 RESID 52 (T): CB 69.051 69.051 69.380 -0.329 RESID 52 (T): H 8.248 8.248 8.302 -0.054 RESID 53 (V): N 123.008 123.008 121.616 1.392 RESID 53 (V): HA 3.748 3.748 3.761 -0.013 RESID 53 (V): C 178.474 178.474 177.397 1.077 RESID 53 (V): CA 67.455 67.455 66.329 1.126 RESID 53 (V): CB 31.840 31.840 31.221 0.619 RESID 53 (V): H 8.634 8.634 8.800 -0.166 RESID 54 (F): N 119.554 119.554 118.741 0.813 RESID 54 (F): HA 4.410 4.410 4.163 0.247 RESID 54 (F): C 179.173 179.173 176.909 2.264 RESID 54 (F): CA 61.087 61.087 61.590 -0.503 RESID 54 (F): CB 38.790 38.790 38.444 0.346 RESID 54 (F): H 8.860 8.860 8.046 0.814 RESID 55 (R): N 118.355 118.355 116.270 2.085 RESID 55 (R): HA 4.120 4.120 4.175 -0.055 RESID 55 (R): C 178.719 178.719 177.955 0.764 RESID 55 (R): CA 58.976 58.976 58.152 0.824 RESID 55 (R): CB 30.078 30.078 30.329 -0.252 RESID 55 (R): H 8.296 8.296 7.576 0.720 RESID 56 (K): N 119.698 119.698 118.842 0.856 RESID 56 (K): HA 4.293 4.293 4.336 -0.043 RESID 56 (K): C 178.742 178.742 177.698 1.044 RESID 56 (K): CA 59.051 59.051 58.760 0.291 RESID 56 (K): CB 32.771 32.771 32.452 0.319 RESID 56 (K): H 8.377 8.377 7.506 0.871 RESID 57 (K): N 119.104 119.104 119.448 -0.344 RESID 57 (K): HA 4.345 4.345 4.611 -0.266 RESID 57 (K): C 178.311 178.311 176.968 1.343 RESID 57 (K): CA 58.132 58.132 56.837 1.294 RESID 57 (K): CB 32.690 32.690 33.366 -0.676 RESID 57 (K): H 8.610 8.610 8.420 0.190 RESID 58 (G): N 106.684 106.684 106.504 0.180 RESID 58 (G): C 174.451 174.451 175.362 -0.911 RESID 58 (G): CA 45.913 45.913 45.764 0.149 RESID 58 (G): H 8.154 8.154 7.938 0.216 RESID 59 (H): N 116.995 116.995 119.776 -2.781 RESID 59 (H): HA 4.775 4.775 4.212 0.563 RESID 59 (H): C 174.529 174.529 177.173 -2.644 RESID 59 (H): CA 56.140 56.140 59.432 -3.292 RESID 59 (H): CB 28.627 28.627 29.848 -1.221 RESID 59 (H): H 8.106 8.106 7.633 0.473 RESID 60 (H): N 117.887 117.887 117.071 0.816 RESID 60 (H): HA 4.846 4.846 4.699 0.147 RESID 60 (H): C 174.247 174.247 175.076 -0.829 RESID 60 (H): CA 55.907 55.907 56.171 -0.264 RESID 60 (H): CB 29.050 29.050 27.395 1.655 RESID 60 (H): H 8.425 8.425 8.471 -0.046 RESID 61 (H): N 118.329 118.329 120.587 -2.258 RESID 61 (H): HA 4.873 4.873 4.302 0.571 RESID 61 (H): C 174.139 174.139 175.590 -1.451 RESID 61 (H): CA 55.794 55.794 58.745 -2.951 RESID 61 (H): CB 29.270 29.270 30.845 -1.575 RESID 61 (H): H 8.573 8.573 8.510 0.063 RESID 62 (H): N 118.968 118.968 114.423 4.545 RESID 62 (H): HA 4.875 4.875 4.406 0.469 RESID 62 (H): C 173.827 173.827 174.576 -0.749 RESID 62 (H): CA 55.768 55.768 56.474 -0.706 RESID 62 (H): CB 29.268 29.268 30.174 -0.906 RESID 62 (H): H 8.662 8.662 8.199 0.463 RESID 63 (H): N 118.949 118.949 119.513 -0.564 RESID 63 (H): HA 4.850 4.850 4.483 0.367 RESID 63 (H): C 173.433 173.433 174.531 -1.098 RESID 63 (H): CA 55.789 55.789 55.995 -0.206 RESID 63 (H): CB 29.462 29.462 29.078 0.384 RESID 63 (H): H 8.518 8.518 8.538 -0.020 N HA C CA CB H RESID 3 (E): 3.276 0.615 0.543 -1.140 -0.921 0.361 RESID 4 (G): -0.937 ----- 0.480 -0.065 ----- -0.510 RESID 5 (G): -2.522 ----- 1.279 -0.133 ----- -0.049 RESID 6 (D): -0.763 0.244 -0.029 -0.513 -3.083 0.042 RESID 7 (F): -2.228 0.167 0.075 0.549 -1.082 0.071 RESID 8 (D): -6.236 0.831 -1.247 -1.243 -2.242 -0.211 RESID 9 (N): 2.514 0.572 -1.673 -2.034 0.338 0.121 RESID 10 (Y): 4.637 0.152 0.790 0.562 2.298 0.347 RESID 11 (Y): 0.464 0.018 1.777 0.575 -1.336 -0.131 RESID 12 (G): 2.531 ----- 1.039 0.048 ----- 0.025 RESID 13 (A): 0.156 -0.304 0.053 1.357 -1.409 0.185 RESID 14 (D): -3.410 0.346 -1.896 -2.540 -2.832 -0.147 RESID 15 (N): 1.457 0.351 -0.014 -1.200 0.193 -0.340 RESID 16 (Q): 5.588 0.022 0.984 1.015 -0.562 0.671 RESID 17 (S): -1.555 -0.312 -0.465 1.530 -0.961 0.123 RESID 18 (E): -0.764 0.388 0.688 -0.802 -0.942 -0.599 RESID 19 (C): 2.004 -0.121 -0.029 2.641 -1.747 0.148 RESID 20 (E): -0.768 0.080 -1.027 0.410 -1.600 0.436 RESID 21 (Y): -3.902 0.320 -0.258 -2.201 0.035 -0.853 RESID 22 (T): 1.063 0.178 1.359 0.636 1.353 -0.193 RESID 23 (D): -0.446 0.090 -0.923 -0.960 -4.088 0.200 RESID 24 (W): -1.398 0.572 0.791 -1.665 -0.510 -0.341 RESID 25 (K): 2.907 1.722 0.185 0.207 0.824 0.912 RESID 26 (S): 0.658 0.228 -0.547 -0.396 -0.618 0.165 RESID 27 (S): 0.172 0.105 0.508 0.674 0.668 -0.401 RESID 28 (G): 1.689 ----- 1.454 1.378 ----- 0.159 RESID 29 (A): 0.412 -0.050 0.913 -0.218 -0.669 0.066 RESID 30 (L): 4.376 0.010 -0.665 -0.350 0.623 0.087 RESID 31 (I): -1.058 0.208 0.125 -3.119 2.030 -0.798 RESID 32 (P): ----- 0.180 -0.500 -0.119 0.396 ----- RESID 33 (A): -2.682 0.245 -0.401 -0.150 -0.506 -0.127 RESID 34 (I): -2.540 0.477 -0.816 -1.206 0.130 -0.058 RESID 35 (Y): -0.665 0.390 0.188 -1.151 -0.185 0.077 RESID 36 (M): -0.412 0.293 -0.610 0.198 0.064 -0.025 RESID 37 (L): 0.110 0.229 -0.946 0.233 0.012 0.344 RESID 38 (V): 0.926 0.074 2.862 1.917 0.147 -0.428 RESID 39 (F): -0.769 -0.218 2.096 1.233 -2.164 0.423 RESID 40 (L): 6.579 -0.231 3.819 1.765 -0.273 0.044 RESID 41 (L): 4.440 -0.249 3.872 4.018 -0.003 1.551 RESID 42 (G): 0.699 ----- 1.711 0.707 ----- 1.315 RESID 43 (T): -2.447 -0.263 2.849 3.267 0.102 0.633 RESID 44 (T): -0.960 0.056 1.282 0.858 -0.059 0.384 RESID 45 (G): -0.614 ----- -0.223 1.440 ----- -0.415 RESID 46 (N): -2.943 0.352 -0.099 -0.642 0.145 -0.182 RESID 47 (G): -1.855 ----- -1.189 0.405 ----- 0.084 RESID 48 (L): -1.216 0.368 1.322 0.430 -0.039 0.641 RESID 49 (V): 1.766 0.259 0.191 -0.080 0.048 0.273 RESID 50 (L): 1.429 0.148 0.780 1.214 0.596 -0.231 RESID 51 (W): -2.997 0.087 1.474 0.751 -1.344 0.388 RESID 52 (T): -1.727 0.445 -0.288 0.796 -0.329 -0.054 RESID 53 (V): 1.392 -0.013 1.077 1.126 0.619 -0.166 RESID 54 (F): 0.813 0.247 2.264 -0.503 0.346 0.814 RESID 55 (R): 2.085 -0.055 0.764 0.824 -0.252 0.720 RESID 56 (K): 0.856 -0.043 1.044 0.291 0.319 0.871 RESID 57 (K): -0.344 -0.266 1.343 1.294 -0.676 0.190 RESID 58 (G): 0.180 ----- -0.911 0.149 ----- 0.216 RESID 59 (H): -2.781 0.563 -2.644 -3.292 -1.221 0.473 RESID 60 (H): 0.816 0.147 -0.829 -0.264 1.655 -0.046 RESID 61 (H): -2.258 0.571 -1.451 -2.951 -1.575 0.063 RESID 62 (H): 4.545 0.469 -0.749 -0.706 -0.906 0.463 RESID 63 (H): -0.564 0.367 -1.098 -0.206 0.384 -0.020 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 61 Average Difference: -0.116 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 66 Average Difference: -0.172 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 62 Average Difference: -0.316 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 62 Average Difference: -0.073 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 54 Average Difference: 0.361 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 61 Average Difference: -0.129 +/- 0.447 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 120.988 1.334 RESID 2 (E): HA 4.678 4.678 3.955 0.723 RESID 2 (E): C 175.160 175.160 174.763 0.397 RESID 2 (E): CA 56.093 56.093 57.548 -1.455 RESID 2 (E): CB 29.175 29.175 28.693 0.482 RESID 2 (E): H 8.641 8.641 8.597 0.044 RESID 3 (E): N 121.391 121.391 118.611 2.780 RESID 3 (E): HA 4.630 4.630 4.507 0.123 RESID 3 (E): C 176.097 176.097 174.771 1.326 RESID 3 (E): CA 56.087 56.087 55.957 0.130 RESID 3 (E): CB 29.184 29.184 33.066 -3.882 RESID 3 (E): H 8.448 8.448 8.071 0.377 RESID 4 (G): N 109.002 109.002 108.372 0.630 RESID 4 (G): C 174.407 174.407 173.058 1.349 RESID 4 (G): CA 45.445 45.445 45.480 -0.035 RESID 4 (G): H 8.333 8.333 8.469 -0.136 RESID 5 (G): N 107.419 107.419 108.398 -0.979 RESID 5 (G): C 173.914 173.914 171.967 1.947 RESID 5 (G): CA 45.490 45.490 45.047 0.443 RESID 5 (G): H 8.120 8.120 8.479 -0.359 RESID 6 (D): N 117.918 117.918 116.603 1.315 RESID 6 (D): HA 4.906 4.906 4.375 0.531 RESID 6 (D): C 175.114 175.114 174.104 1.010 RESID 6 (D): CA 53.119 53.119 53.815 -0.696 RESID 6 (D): CB 37.959 37.959 40.167 -2.208 RESID 6 (D): H 8.204 8.204 7.823 0.381 RESID 7 (F): N 119.801 119.801 119.037 0.764 RESID 7 (F): HA 4.710 4.710 4.644 0.066 RESID 7 (F): C 175.789 175.789 174.566 1.223 RESID 7 (F): CA 58.676 58.676 57.700 0.976 RESID 7 (F): CB 39.169 39.169 39.503 -0.334 RESID 7 (F): H 8.072 8.072 7.950 0.122 RESID 8 (D): N 117.963 117.963 119.518 -1.555 RESID 8 (D): HA 4.777 4.777 4.387 0.390 RESID 8 (D): C 174.919 174.919 175.951 -1.032 RESID 8 (D): CA 53.580 53.580 54.379 -0.799 RESID 8 (D): CB 37.723 37.723 41.547 -3.824 RESID 8 (D): H 8.184 8.184 8.074 0.110 RESID 9 (N): N 117.736 117.736 119.749 -2.013 RESID 9 (N): HA 4.790 4.790 4.570 0.220 RESID 9 (N): C 174.974 174.974 176.252 -1.278 RESID 9 (N): CA 53.736 53.736 55.925 -2.189 RESID 9 (N): CB 38.570 38.570 38.513 0.057 RESID 9 (N): H 8.080 8.080 8.351 -0.271 RESID 10 (Y): N 119.580 119.580 113.343 6.237 RESID 10 (Y): HA 4.626 4.626 4.623 0.003 RESID 10 (Y): C 175.935 175.935 174.898 1.037 RESID 10 (Y): CA 58.779 58.779 57.654 1.125 RESID 10 (Y): CB 38.514 38.514 36.520 1.994 RESID 10 (Y): H 7.869 7.869 7.844 0.025 RESID 11 (Y): N 120.254 120.254 119.728 0.526 RESID 11 (Y): HA 4.619 4.619 4.611 0.008 RESID 11 (Y): C 176.666 176.666 174.098 2.568 RESID 11 (Y): CA 58.856 58.856 58.450 0.406 RESID 11 (Y): CB 38.488 38.488 39.628 -1.140 RESID 11 (Y): H 7.906 7.906 7.840 0.066 RESID 12 (G): N 108.226 108.226 107.038 1.188 RESID 12 (G): C 174.314 174.314 172.708 1.606 RESID 12 (G): CA 45.780 45.780 45.428 0.352 RESID 12 (G): H 7.817 7.817 7.556 0.261 RESID 13 (A): N 122.970 122.970 120.425 2.545 RESID 13 (A): HA 4.470 4.470 5.076 -0.606 RESID 13 (A): C 178.137 178.137 176.802 1.335 RESID 13 (A): CA 53.450 53.450 52.297 1.153 RESID 13 (A): CB 18.683 18.683 20.611 -1.928 RESID 13 (A): H 7.913 7.913 7.809 0.104 RESID 14 (D): N 116.374 116.374 119.033 -2.659 RESID 14 (D): HA 4.875 4.875 4.355 0.520 RESID 14 (D): C 175.450 175.450 177.721 -2.271 RESID 14 (D): CA 53.640 53.640 56.210 -2.570 RESID 14 (D): CB 37.862 37.862 39.938 -2.076 RESID 14 (D): H 8.348 8.348 8.423 -0.075 RESID 15 (N): N 118.423 118.423 119.167 -0.744 RESID 15 (N): HA 4.870 4.870 4.262 0.608 RESID 15 (N): C 176.054 176.054 175.893 0.161 RESID 15 (N): CA 54.428 54.428 55.918 -1.490 RESID 15 (N): CB 38.682 38.682 38.088 0.594 RESID 15 (N): H 8.272 8.272 8.775 -0.503 RESID 16 (Q): N 120.129 120.129 113.448 6.681 RESID 16 (Q): HA 4.416 4.416 4.350 0.066 RESID 16 (Q): C 177.337 177.337 175.092 2.245 RESID 16 (Q): CA 58.256 58.256 56.764 1.492 RESID 16 (Q): CB 28.784 28.784 27.920 0.864 RESID 16 (Q): H 8.481 8.481 8.168 0.313 RESID 17 (S): N 115.051 115.051 116.105 -1.054 RESID 17 (S): HA 4.505 4.505 4.629 -0.124 RESID 17 (S): C 175.596 175.596 176.535 -0.939 RESID 17 (S): CA 60.767 60.767 59.411 1.356 RESID 17 (S): CB 63.325 63.325 64.467 -1.142 RESID 17 (S): H 8.380 8.380 8.186 0.194 RESID 18 (E): N 120.901 120.901 123.023 -2.122 RESID 18 (E): HA 4.459 4.459 4.009 0.450 RESID 18 (E): C 177.867 177.867 179.301 -1.434 RESID 18 (E): CA 58.223 58.223 59.876 -1.653 RESID 18 (E): CB 28.065 28.065 29.553 -1.488 RESID 18 (E): H 8.233 8.233 8.691 -0.458 RESID 19 (C): N 118.899 118.899 115.250 3.649 RESID 19 (C): HA 4.476 4.476 4.263 0.213 RESID 19 (C): C 175.896 175.896 175.753 0.143 RESID 19 (C): CA 61.262 61.262 62.609 -1.347 RESID 19 (C): CB 27.059 27.059 27.816 -0.757 RESID 19 (C): H 8.245 8.245 8.609 -0.364 RESID 20 (E): N 120.324 120.324 116.753 3.571 RESID 20 (E): HA 4.327 4.327 4.637 -0.310 RESID 20 (E): C 177.163 177.163 176.370 0.793 RESID 20 (E): CA 58.372 58.372 55.068 3.304 RESID 20 (E): CB 28.044 28.044 28.548 -0.504 RESID 20 (E): H 8.299 8.299 8.441 -0.142 RESID 21 (Y): N 118.601 118.601 123.814 -5.213 RESID 21 (Y): HA 4.605 4.605 4.492 0.113 RESID 21 (Y): C 177.166 177.166 176.926 0.240 RESID 21 (Y): CA 60.406 60.406 62.598 -2.192 RESID 21 (Y): CB 38.478 38.478 39.173 -0.695 RESID 21 (Y): H 8.165 8.165 8.412 -0.247 RESID 22 (T): N 112.362 112.362 111.771 0.591 RESID 22 (T): HA 4.203 4.203 4.080 0.123 RESID 22 (T): C 176.226 176.226 175.706 0.520 RESID 22 (T): CA 64.825 64.825 65.096 -0.271 RESID 22 (T): CB 69.471 69.471 68.413 1.058 RESID 22 (T): H 8.063 8.063 8.119 -0.056 RESID 23 (D): N 121.414 121.414 119.888 1.526 RESID 23 (D): HA 4.743 4.743 4.686 0.057 RESID 23 (D): C 176.664 176.664 177.572 -0.908 RESID 23 (D): CA 55.159 55.159 56.458 -1.299 RESID 23 (D): CB 37.475 37.475 41.714 -4.239 RESID 23 (D): H 8.355 8.355 7.773 0.582 RESID 24 (W): N 121.858 121.858 123.554 -1.696 RESID 24 (W): HA 4.640 4.640 4.025 0.615 RESID 24 (W): C 178.311 178.311 177.630 0.681 RESID 24 (W): CA 59.644 59.644 60.946 -1.302 RESID 24 (W): CB 28.743 28.743 29.126 -0.383 RESID 24 (W): H 8.363 8.363 8.503 -0.140 RESID 25 (K): N 120.099 120.099 117.629 2.470 RESID 25 (K): HA 4.076 4.076 2.265 1.811 RESID 25 (K): C 177.946 177.946 177.991 -0.045 RESID 25 (K): CA 58.134 58.134 58.242 -0.108 RESID 25 (K): CB 32.270 32.270 31.768 0.502 RESID 25 (K): H 8.291 8.291 7.271 1.020 RESID 26 (S): N 113.558 113.558 111.073 2.485 RESID 26 (S): HA 4.541 4.541 4.320 0.221 RESID 26 (S): C 175.212 175.212 174.689 0.523 RESID 26 (S): CA 59.813 59.813 59.833 -0.020 RESID 26 (S): CB 63.672 63.672 64.905 -1.233 RESID 26 (S): H 8.088 8.088 8.076 0.012 RESID 27 (S): N 116.456 116.456 117.555 -1.099 RESID 27 (S): HA 4.534 4.534 4.502 0.032 RESID 27 (S): C 175.216 175.216 175.916 -0.700 RESID 27 (S): CA 60.042 60.042 58.342 1.700 RESID 27 (S): CB 63.782 63.782 62.834 0.948 RESID 27 (S): H 8.025 8.025 8.542 -0.517 RESID 28 (G): N 108.769 108.769 108.631 0.138 RESID 28 (G): C 174.198 174.198 174.325 -0.127 RESID 28 (G): CA 45.875 45.875 45.176 0.699 RESID 28 (G): H 8.051 8.051 7.976 0.075 RESID 29 (A): N 121.719 121.719 122.486 -0.767 RESID 29 (A): HA 4.411 4.411 4.367 0.044 RESID 29 (A): C 177.554 177.554 177.640 -0.086 RESID 29 (A): CA 53.085 53.085 53.376 -0.291 RESID 29 (A): CB 18.774 18.774 18.881 -0.107 RESID 29 (A): H 7.749 7.749 7.780 -0.031 RESID 30 (L): N 118.220 118.220 112.429 5.791 RESID 30 (L): HA 4.546 4.546 4.727 -0.181 RESID 30 (L): C 176.978 176.978 177.593 -0.615 RESID 30 (L): CA 55.667 55.667 55.880 -0.213 RESID 30 (L): CB 42.756 42.756 43.245 -0.489 RESID 30 (L): H 7.660 7.660 7.359 0.301 RESID 31 (I): N 118.934 118.934 122.190 -3.256 RESID 31 (I): HA 4.385 4.385 4.179 0.206 RESID 31 (I): C 175.025 175.025 174.589 0.436 RESID 31 (I): CA 62.676 62.676 66.209 -3.533 RESID 31 (I): CB 37.571 37.571 36.050 1.521 RESID 31 (I): H 7.446 7.446 7.832 -0.386 RESID 32 (P): HA 4.479 4.479 4.237 0.242 RESID 32 (P): C 177.601 177.601 177.865 -0.264 RESID 32 (P): CA 65.320 65.320 65.605 -0.285 RESID 32 (P): CB 31.235 31.235 30.732 0.503 RESID 33 (A): N 118.822 118.822 121.886 -3.064 RESID 33 (A): HA 4.367 4.367 4.120 0.247 RESID 33 (A): C 179.269 179.269 179.491 -0.222 RESID 33 (A): CA 54.817 54.817 55.257 -0.440 RESID 33 (A): CB 17.892 17.892 18.192 -0.300 RESID 33 (A): H 7.293 7.293 7.517 -0.224 RESID 34 (I): N 116.953 116.953 119.464 -2.511 RESID 34 (I): HA 4.090 4.090 3.724 0.366 RESID 34 (I): C 177.061 177.061 178.145 -1.084 RESID 34 (I): CA 63.985 63.985 64.854 -0.869 RESID 34 (I): CB 38.119 38.119 37.616 0.503 RESID 34 (I): H 7.766 7.766 7.602 0.164 RESID 35 (Y): N 118.432 118.432 120.246 -1.814 RESID 35 (Y): HA 4.368 4.368 3.971 0.397 RESID 35 (Y): C 178.052 178.052 177.931 0.121 RESID 35 (Y): CA 61.122 61.122 62.538 -1.416 RESID 35 (Y): CB 37.936 37.936 38.046 -0.110 RESID 35 (Y): H 7.988 7.988 8.360 -0.372 RESID 36 (M): N 117.042 117.042 117.340 -0.298 RESID 36 (M): HA 4.534 4.534 4.109 0.425 RESID 36 (M): C 177.734 177.734 178.311 -0.577 RESID 36 (M): CA 58.272 58.272 58.205 0.067 RESID 36 (M): CB 31.979 31.979 31.875 0.104 RESID 36 (M): H 7.934 7.934 7.799 0.135 RESID 37 (L): N 120.539 120.539 120.066 0.473 RESID 37 (L): HA 4.343 4.343 4.057 0.286 RESID 37 (L): C 178.746 178.746 179.223 -0.477 RESID 37 (L): CA 58.712 58.712 58.200 0.512 RESID 37 (L): CB 42.038 42.038 42.087 -0.049 RESID 37 (L): H 8.013 8.013 7.578 0.435 RESID 38 (V): N 117.729 117.729 116.234 1.495 RESID 38 (V): HA 3.777 3.777 3.773 0.004 RESID 38 (V): C 179.009 179.009 176.920 2.089 RESID 38 (V): CA 67.199 67.199 65.347 1.852 RESID 38 (V): CB 31.665 31.665 31.018 0.647 RESID 38 (V): H 8.360 8.360 8.476 -0.116 RESID 39 (F): N 120.549 120.549 121.056 -0.507 RESID 39 (F): HA 4.425 4.425 4.617 -0.192 RESID 39 (F): C 179.129 179.129 176.325 2.804 RESID 39 (F): CA 61.522 61.522 59.176 2.345 RESID 39 (F): CB 39.103 39.103 41.545 -2.442 RESID 39 (F): H 8.225 8.225 7.980 0.245 RESID 40 (L): N 122.778 122.778 115.575 7.203 RESID 40 (L): HA 4.167 4.167 4.540 -0.373 RESID 40 (L): C 180.673 180.673 176.894 3.779 RESID 40 (L): CA 58.638 58.638 55.961 2.677 RESID 40 (L): CB 42.164 42.164 41.949 0.215 RESID 40 (L): H 8.874 8.874 8.547 0.327 RESID 41 (L): N 122.144 122.144 117.282 4.862 RESID 41 (L): HA 4.236 4.236 4.758 -0.522 RESID 41 (L): C 180.709 180.709 177.475 3.234 RESID 41 (L): CA 58.470 58.470 55.864 2.606 RESID 41 (L): CB 41.778 41.778 42.803 -1.026 RESID 41 (L): H 9.193 9.193 7.329 1.864 RESID 42 (G): N 107.124 107.124 106.501 0.623 RESID 42 (G): C 176.537 176.537 174.504 2.033 RESID 42 (G): CA 46.733 46.733 45.806 0.927 RESID 42 (G): H 8.755 8.755 8.126 0.629 RESID 43 (T): N 113.411 113.411 111.612 1.799 RESID 43 (T): HA 4.299 4.299 4.378 -0.079 RESID 43 (T): C 176.797 176.797 173.482 3.315 RESID 43 (T): CA 64.990 64.990 61.544 3.446 RESID 43 (T): CB 69.731 69.731 69.477 0.255 RESID 43 (T): H 8.179 8.179 7.170 1.009 RESID 44 (T): N 114.667 114.667 116.022 -1.355 RESID 44 (T): HA 4.366 4.366 4.570 -0.204 RESID 44 (T): C 176.375 176.375 173.718 2.657 RESID 44 (T): CA 64.833 64.833 63.433 1.400 RESID 44 (T): CB 69.988 69.988 70.718 -0.730 RESID 44 (T): H 8.026 8.026 7.663 0.363 RESID 45 (G): N 109.336 109.336 107.833 1.503 RESID 45 (G): C 174.924 174.924 173.535 1.389 RESID 45 (G): CA 46.727 46.727 44.824 1.903 RESID 45 (G): H 8.261 8.261 7.614 0.647 RESID 46 (N): N 117.547 117.547 118.903 -1.356 RESID 46 (N): HA 4.739 4.739 4.758 -0.019 RESID 46 (N): C 176.815 176.815 176.502 0.313 RESID 46 (N): CA 55.350 55.350 54.563 0.787 RESID 46 (N): CB 38.493 38.493 39.836 -1.343 RESID 46 (N): H 8.083 8.083 7.983 0.100 RESID 47 (G): N 106.960 106.960 110.496 -3.536 RESID 47 (G): C 175.001 175.001 176.346 -1.345 RESID 47 (G): CA 46.987 46.987 46.754 0.233 RESID 47 (G): H 8.318 8.318 8.279 0.039 RESID 48 (L): N 120.991 120.991 121.783 -0.792 RESID 48 (L): HA 4.489 4.489 4.274 0.215 RESID 48 (L): C 180.375 180.375 178.948 1.427 RESID 48 (L): CA 58.248 58.248 57.328 0.920 RESID 48 (L): CB 42.047 42.047 41.624 0.423 RESID 48 (L): H 7.999 7.999 8.131 -0.132 RESID 49 (V): N 121.040 121.040 118.165 2.875 RESID 49 (V): HA 3.833 3.833 3.759 0.074 RESID 49 (V): C 178.016 178.016 178.460 -0.444 RESID 49 (V): CA 67.217 67.217 66.826 0.391 RESID 49 (V): CB 31.940 31.940 31.250 0.690 RESID 49 (V): H 7.989 7.989 8.027 -0.038 RESID 50 (L): N 119.986 119.986 119.362 0.624 RESID 50 (L): HA 4.197 4.197 4.058 0.139 RESID 50 (L): C 178.823 178.823 179.613 -0.790 RESID 50 (L): CA 58.690 58.690 58.012 0.678 RESID 50 (L): CB 41.665 41.665 41.638 0.027 RESID 50 (L): H 7.926 7.926 7.822 0.104 RESID 51 (W): N 117.842 117.842 121.165 -3.323 RESID 51 (W): HA 4.687 4.687 4.583 0.104 RESID 51 (W): C 178.729 178.729 178.229 0.500 RESID 51 (W): CA 60.380 60.380 61.132 -0.752 RESID 51 (W): CB 29.541 29.541 30.029 -0.488 RESID 51 (W): H 8.525 8.525 8.278 0.247 RESID 52 (T): N 114.722 114.722 117.220 -2.498 RESID 52 (T): HA 4.007 4.007 3.721 0.286 RESID 52 (T): C 176.228 176.228 177.129 -0.901 RESID 52 (T): CA 67.517 67.517 67.153 0.364 RESID 52 (T): CB 69.051 69.051 68.782 0.269 RESID 52 (T): H 8.248 8.248 8.859 -0.611 RESID 53 (V): N 123.008 123.008 121.944 1.064 RESID 53 (V): HA 3.748 3.748 3.661 0.087 RESID 53 (V): C 178.474 178.474 176.867 1.607 RESID 53 (V): CA 67.455 67.455 67.016 0.439 RESID 53 (V): CB 31.840 31.840 31.285 0.555 RESID 53 (V): H 8.634 8.634 8.929 -0.295 RESID 54 (F): N 119.554 119.554 118.415 1.139 RESID 54 (F): HA 4.410 4.410 4.076 0.334 RESID 54 (F): C 179.173 179.173 176.635 2.538 RESID 54 (F): CA 61.087 61.087 61.589 -0.502 RESID 54 (F): CB 38.790 38.790 38.777 0.013 RESID 54 (F): H 8.860 8.860 7.621 1.239 RESID 55 (R): N 118.355 118.355 115.964 2.391 RESID 55 (R): HA 4.120 4.120 4.297 -0.177 RESID 55 (R): C 178.719 178.719 176.287 2.432 RESID 55 (R): CA 58.976 58.976 56.803 2.174 RESID 55 (R): CB 30.078 30.078 30.738 -0.661 RESID 55 (R): H 8.296 8.296 7.402 0.894 RESID 56 (K): N 119.698 119.698 117.735 1.963 RESID 56 (K): HA 4.293 4.293 4.411 -0.118 RESID 56 (K): C 178.742 178.742 176.908 1.834 RESID 56 (K): CA 59.051 59.051 57.864 1.187 RESID 56 (K): CB 32.771 32.771 34.173 -1.402 RESID 56 (K): H 8.377 8.377 8.213 0.164 RESID 57 (K): N 119.104 119.104 120.421 -1.317 RESID 57 (K): HA 4.345 4.345 4.359 -0.014 RESID 57 (K): C 178.311 178.311 177.246 1.065 RESID 57 (K): CA 58.132 58.132 57.868 0.264 RESID 57 (K): CB 32.690 32.690 34.140 -1.450 RESID 57 (K): H 8.610 8.610 8.422 0.188 RESID 58 (G): N 106.684 106.684 106.688 -0.004 RESID 58 (G): C 174.451 174.451 175.665 -1.214 RESID 58 (G): CA 45.913 45.913 46.477 -0.564 RESID 58 (G): H 8.154 8.154 7.586 0.568 RESID 59 (H): N 116.995 116.995 117.986 -0.991 RESID 59 (H): HA 4.775 4.775 4.473 0.302 RESID 59 (H): C 174.529 174.529 174.698 -0.169 RESID 59 (H): CA 56.140 56.140 57.950 -1.810 RESID 59 (H): CB 28.627 28.627 30.228 -1.601 RESID 59 (H): H 8.106 8.106 8.052 0.054 RESID 60 (H): N 117.887 117.887 117.028 0.859 RESID 60 (H): HA 4.846 4.846 4.465 0.381 RESID 60 (H): C 174.247 174.247 174.805 -0.558 RESID 60 (H): CA 55.907 55.907 54.215 1.692 RESID 60 (H): CB 29.050 29.050 30.718 -1.667 RESID 60 (H): H 8.425 8.425 7.616 0.809 RESID 61 (H): N 118.329 118.329 125.785 -7.456 RESID 61 (H): HA 4.873 4.873 4.215 0.658 RESID 61 (H): C 174.139 174.139 174.512 -0.373 RESID 61 (H): CA 55.794 55.794 58.029 -2.235 RESID 61 (H): CB 29.270 29.270 29.698 -0.428 RESID 61 (H): H 8.573 8.573 7.975 0.598 RESID 62 (H): N 118.968 118.968 114.620 4.348 RESID 62 (H): HA 4.875 4.875 4.460 0.415 RESID 62 (H): C 173.827 173.827 175.646 -1.819 RESID 62 (H): CA 55.768 55.768 56.700 -0.932 RESID 62 (H): CB 29.268 29.268 31.472 -2.204 RESID 62 (H): H 8.662 8.662 8.255 0.407 RESID 63 (H): N 118.949 118.949 119.611 -0.662 RESID 63 (H): HA 4.850 4.850 4.840 0.010 RESID 63 (H): C 173.433 173.433 175.129 -1.696 RESID 63 (H): CA 55.789 55.789 54.986 0.803 RESID 63 (H): CB 29.462 29.462 27.875 1.587 RESID 63 (H): H 8.518 8.518 8.649 -0.131 N HA C CA CB H RESID 3 (E): 2.780 0.123 1.326 0.130 -3.882 0.377 RESID 4 (G): 0.630 ----- 1.349 -0.035 ----- -0.136 RESID 5 (G): -0.979 ----- 1.947 0.443 ----- -0.359 RESID 6 (D): 1.315 0.531 1.010 -0.696 -2.208 0.381 RESID 7 (F): 0.764 0.066 1.223 0.976 -0.334 0.122 RESID 8 (D): -1.555 0.390 -1.032 -0.799 -3.824 0.110 RESID 9 (N): -2.013 0.220 -1.278 -2.189 0.057 -0.271 RESID 10 (Y): 6.237 0.003 1.037 1.125 1.994 0.025 RESID 11 (Y): 0.526 0.008 2.568 0.406 -1.140 0.066 RESID 12 (G): 1.188 ----- 1.606 0.352 ----- 0.261 RESID 13 (A): 2.545 -0.606 1.335 1.153 -1.928 0.104 RESID 14 (D): -2.659 0.520 -2.271 -2.570 -2.076 -0.075 RESID 15 (N): -0.744 0.608 0.161 -1.490 0.594 -0.503 RESID 16 (Q): 6.681 0.066 2.245 1.492 0.864 0.313 RESID 17 (S): -1.054 -0.124 -0.939 1.356 -1.142 0.194 RESID 18 (E): -2.122 0.450 -1.434 -1.653 -1.488 -0.458 RESID 19 (C): 3.649 0.213 0.143 -1.347 -0.757 -0.364 RESID 20 (E): 3.571 -0.310 0.793 3.304 -0.504 -0.142 RESID 21 (Y): -5.213 0.113 0.240 -2.192 -0.695 -0.247 RESID 22 (T): 0.591 0.123 0.520 -0.271 1.058 -0.056 RESID 23 (D): 1.526 0.057 -0.908 -1.299 -4.239 0.582 RESID 24 (W): -1.696 0.615 0.681 -1.302 -0.383 -0.140 RESID 25 (K): 2.470 1.811 -0.045 -0.108 0.502 1.020 RESID 26 (S): 2.485 0.221 0.523 -0.020 -1.233 0.012 RESID 27 (S): -1.099 0.032 -0.700 1.700 0.948 -0.517 RESID 28 (G): 0.138 ----- -0.127 0.699 ----- 0.075 RESID 29 (A): -0.767 0.044 -0.086 -0.291 -0.107 -0.031 RESID 30 (L): 5.791 -0.181 -0.615 -0.213 -0.489 0.301 RESID 31 (I): -3.256 0.206 0.436 -3.533 1.521 -0.386 RESID 32 (P): ----- 0.242 -0.264 -0.285 0.503 ----- RESID 33 (A): -3.064 0.247 -0.222 -0.440 -0.300 -0.224 RESID 34 (I): -2.511 0.366 -1.084 -0.869 0.503 0.164 RESID 35 (Y): -1.814 0.397 0.121 -1.416 -0.110 -0.372 RESID 36 (M): -0.298 0.425 -0.577 0.067 0.104 0.135 RESID 37 (L): 0.473 0.286 -0.477 0.512 -0.049 0.435 RESID 38 (V): 1.495 0.004 2.089 1.852 0.647 -0.116 RESID 39 (F): -0.507 -0.192 2.804 2.345 -2.442 0.245 RESID 40 (L): 7.203 -0.373 3.779 2.677 0.215 0.327 RESID 41 (L): 4.862 -0.522 3.234 2.606 -1.026 1.864 RESID 42 (G): 0.623 ----- 2.033 0.927 ----- 0.629 RESID 43 (T): 1.799 -0.079 3.315 3.446 0.255 1.009 RESID 44 (T): -1.355 -0.204 2.657 1.400 -0.730 0.363 RESID 45 (G): 1.503 ----- 1.389 1.903 ----- 0.647 RESID 46 (N): -1.356 -0.019 0.313 0.787 -1.343 0.100 RESID 47 (G): -3.536 ----- -1.345 0.233 ----- 0.039 RESID 48 (L): -0.792 0.215 1.427 0.920 0.423 -0.132 RESID 49 (V): 2.875 0.074 -0.444 0.391 0.690 -0.038 RESID 50 (L): 0.624 0.139 -0.790 0.678 0.027 0.104 RESID 51 (W): -3.323 0.104 0.500 -0.752 -0.488 0.247 RESID 52 (T): -2.498 0.286 -0.901 0.364 0.269 -0.611 RESID 53 (V): 1.064 0.087 1.607 0.439 0.555 -0.295 RESID 54 (F): 1.139 0.334 2.538 -0.502 0.013 1.239 RESID 55 (R): 2.391 -0.177 2.432 2.174 -0.661 0.894 RESID 56 (K): 1.963 -0.118 1.834 1.187 -1.402 0.164 RESID 57 (K): -1.317 -0.014 1.065 0.264 -1.450 0.188 RESID 58 (G): -0.004 ----- -1.214 -0.564 ----- 0.568 RESID 59 (H): -0.991 0.302 -0.169 -1.810 -1.601 0.054 RESID 60 (H): 0.859 0.381 -0.558 1.692 -1.667 0.809 RESID 61 (H): -7.456 0.658 -0.373 -2.235 -0.428 0.598 RESID 62 (H): 4.348 0.415 -1.819 -0.932 -2.204 0.407 RESID 63 (H): -0.662 0.010 -1.696 0.803 1.587 -0.131 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 61 Average Difference: -0.374 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 66 Average Difference: -0.143 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.491 ppm Count: 62 Average Difference: -0.505 +/- 1.415 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 62 Average Difference: -0.154 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 54 Average Difference: 0.528 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 61 Average Difference: -0.158 +/- 0.454 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.713 0.609 RESID 2 (E): HA 4.678 4.678 4.492 0.186 RESID 2 (E): C 175.160 175.160 175.986 -0.826 RESID 2 (E): CA 56.093 56.093 56.410 -0.317 RESID 2 (E): CB 29.175 29.175 30.191 -1.016 RESID 2 (E): H 8.641 8.641 8.255 0.386 RESID 3 (E): N 121.391 121.391 119.398 1.993 RESID 3 (E): HA 4.630 4.630 4.023 0.607 RESID 3 (E): C 176.097 176.097 175.427 0.670 RESID 3 (E): CA 56.087 56.087 56.916 -0.829 RESID 3 (E): CB 29.184 29.184 30.360 -1.176 RESID 3 (E): H 8.448 8.448 8.520 -0.072 RESID 4 (G): N 109.002 109.002 105.580 3.422 RESID 4 (G): C 174.407 174.407 172.864 1.543 RESID 4 (G): CA 45.445 45.445 44.754 0.691 RESID 4 (G): H 8.333 8.333 8.306 0.027 RESID 5 (G): N 107.419 107.419 107.433 -0.014 RESID 5 (G): C 173.914 173.914 173.546 0.368 RESID 5 (G): CA 45.490 45.490 45.732 -0.242 RESID 5 (G): H 8.120 8.120 8.164 -0.044 RESID 6 (D): N 117.918 117.918 118.611 -0.693 RESID 6 (D): HA 4.906 4.906 4.313 0.593 RESID 6 (D): C 175.114 175.114 174.981 0.133 RESID 6 (D): CA 53.119 53.119 54.427 -1.308 RESID 6 (D): CB 37.959 37.959 40.200 -2.241 RESID 6 (D): H 8.204 8.204 8.254 -0.050 RESID 7 (F): N 119.801 119.801 120.045 -0.244 RESID 7 (F): HA 4.710 4.710 4.633 0.077 RESID 7 (F): C 175.789 175.789 174.022 1.767 RESID 7 (F): CA 58.676 58.676 57.608 1.068 RESID 7 (F): CB 39.169 39.169 40.031 -0.862 RESID 7 (F): H 8.072 8.072 7.846 0.226 RESID 8 (D): N 117.963 117.963 119.855 -1.892 RESID 8 (D): HA 4.777 4.777 4.716 0.061 RESID 8 (D): C 174.919 174.919 175.220 -0.301 RESID 8 (D): CA 53.580 53.580 53.539 0.041 RESID 8 (D): CB 37.723 37.723 41.132 -3.409 RESID 8 (D): H 8.184 8.184 8.328 -0.144 RESID 9 (N): N 117.736 117.736 117.416 0.320 RESID 9 (N): HA 4.790 4.790 4.425 0.365 RESID 9 (N): C 174.974 174.974 174.871 0.103 RESID 9 (N): CA 53.736 53.736 54.209 -0.473 RESID 9 (N): CB 38.570 38.570 38.799 -0.229 RESID 9 (N): H 8.080 8.080 7.859 0.221 RESID 10 (Y): N 119.580 119.580 118.314 1.266 RESID 10 (Y): HA 4.626 4.626 4.084 0.542 RESID 10 (Y): C 175.935 175.935 174.452 1.483 RESID 10 (Y): CA 58.779 58.779 59.349 -0.570 RESID 10 (Y): CB 38.514 38.514 36.844 1.670 RESID 10 (Y): H 7.869 7.869 8.418 -0.549 RESID 11 (Y): N 120.254 120.254 121.065 -0.811 RESID 11 (Y): HA 4.619 4.619 3.943 0.676 RESID 11 (Y): C 176.666 176.666 174.505 2.161 RESID 11 (Y): CA 58.856 58.856 58.583 0.273 RESID 11 (Y): CB 38.488 38.488 36.793 1.695 RESID 11 (Y): H 7.906 7.906 8.358 -0.452 RESID 12 (G): N 108.226 108.226 105.788 2.438 RESID 12 (G): C 174.314 174.314 173.563 0.751 RESID 12 (G): CA 45.780 45.780 46.127 -0.347 RESID 12 (G): H 7.817 7.817 7.845 -0.028 RESID 13 (A): N 122.970 122.970 122.489 0.481 RESID 13 (A): HA 4.470 4.470 4.413 0.057 RESID 13 (A): C 178.137 178.137 177.417 0.720 RESID 13 (A): CA 53.450 53.450 53.921 -0.471 RESID 13 (A): CB 18.683 18.683 19.382 -0.699 RESID 13 (A): H 7.913 7.913 7.840 0.073 RESID 14 (D): N 116.374 116.374 116.298 0.076 RESID 14 (D): HA 4.875 4.875 4.378 0.497 RESID 14 (D): C 175.450 175.450 176.675 -1.225 RESID 14 (D): CA 53.640 53.640 54.614 -0.974 RESID 14 (D): CB 37.862 37.862 40.546 -2.684 RESID 14 (D): H 8.348 8.348 8.337 0.011 RESID 15 (N): N 118.423 118.423 119.441 -1.018 RESID 15 (N): HA 4.870 4.870 4.243 0.627 RESID 15 (N): C 176.054 176.054 175.754 0.300 RESID 15 (N): CA 54.428 54.428 56.150 -1.722 RESID 15 (N): CB 38.682 38.682 38.622 0.060 RESID 15 (N): H 8.272 8.272 8.645 -0.373 RESID 16 (Q): N 120.129 120.129 114.695 5.434 RESID 16 (Q): HA 4.416 4.416 4.411 0.005 RESID 16 (Q): C 177.337 177.337 175.787 1.550 RESID 16 (Q): CA 58.256 58.256 56.324 1.932 RESID 16 (Q): CB 28.784 28.784 28.328 0.456 RESID 16 (Q): H 8.481 8.481 8.288 0.193 RESID 17 (S): N 115.051 115.051 114.963 0.088 RESID 17 (S): HA 4.505 4.505 4.588 -0.083 RESID 17 (S): C 175.596 175.596 175.323 0.273 RESID 17 (S): CA 60.767 60.767 59.319 1.448 RESID 17 (S): CB 63.325 63.325 65.141 -1.816 RESID 17 (S): H 8.380 8.380 7.878 0.502 RESID 18 (E): N 120.901 120.901 121.540 -0.639 RESID 18 (E): HA 4.459 4.459 4.187 0.272 RESID 18 (E): C 177.867 177.867 178.788 -0.921 RESID 18 (E): CA 58.223 58.223 59.149 -0.926 RESID 18 (E): CB 28.065 28.065 29.743 -1.678 RESID 18 (E): H 8.233 8.233 8.150 0.083 RESID 19 (C): N 118.899 118.899 116.884 2.015 RESID 19 (C): HA 4.476 4.476 4.285 0.191 RESID 19 (C): C 175.896 175.896 175.305 0.591 RESID 19 (C): CA 61.262 61.262 61.664 -0.402 RESID 19 (C): CB 27.059 27.059 27.453 -0.394 RESID 19 (C): H 8.245 8.245 7.744 0.501 RESID 20 (E): N 120.324 120.324 116.956 3.368 RESID 20 (E): HA 4.327 4.327 4.431 -0.104 RESID 20 (E): C 177.163 177.163 176.758 0.405 RESID 20 (E): CA 58.372 58.372 56.168 2.204 RESID 20 (E): CB 28.044 28.044 28.875 -0.831 RESID 20 (E): H 8.299 8.299 8.445 -0.146 RESID 21 (Y): N 118.601 118.601 122.684 -4.083 RESID 21 (Y): HA 4.605 4.605 4.401 0.204 RESID 21 (Y): C 177.166 177.166 176.858 0.308 RESID 21 (Y): CA 60.406 60.406 62.061 -1.655 RESID 21 (Y): CB 38.478 38.478 38.642 -0.165 RESID 21 (Y): H 8.165 8.165 7.467 0.698 RESID 22 (T): N 112.362 112.362 110.777 1.585 RESID 22 (T): HA 4.203 4.203 3.405 0.798 RESID 22 (T): C 176.226 176.226 175.369 0.857 RESID 22 (T): CA 64.825 64.825 64.275 0.550 RESID 22 (T): CB 69.471 69.471 68.402 1.069 RESID 22 (T): H 8.063 8.063 7.987 0.076 RESID 23 (D): N 121.414 121.414 121.072 0.342 RESID 23 (D): HA 4.743 4.743 4.588 0.155 RESID 23 (D): C 176.664 176.664 177.403 -0.739 RESID 23 (D): CA 55.159 55.159 56.313 -1.154 RESID 23 (D): CB 37.475 37.475 41.432 -3.958 RESID 23 (D): H 8.355 8.355 7.970 0.385 RESID 24 (W): N 121.858 121.858 123.568 -1.710 RESID 24 (W): HA 4.640 4.640 4.091 0.549 RESID 24 (W): C 178.311 178.311 177.656 0.655 RESID 24 (W): CA 59.644 59.644 61.162 -1.518 RESID 24 (W): CB 28.743 28.743 29.218 -0.475 RESID 24 (W): H 8.363 8.363 8.423 -0.060 RESID 25 (K): N 120.099 120.099 117.136 2.963 RESID 25 (K): HA 4.076 4.076 2.466 1.610 RESID 25 (K): C 177.946 177.946 178.133 -0.187 RESID 25 (K): CA 58.134 58.134 58.335 -0.201 RESID 25 (K): CB 32.270 32.270 31.623 0.647 RESID 25 (K): H 8.291 8.291 7.427 0.864 RESID 26 (S): N 113.558 113.558 111.945 1.613 RESID 26 (S): HA 4.541 4.541 4.442 0.099 RESID 26 (S): C 175.212 175.212 176.130 -0.918 RESID 26 (S): CA 59.813 59.813 60.055 -0.242 RESID 26 (S): CB 63.672 63.672 64.393 -0.721 RESID 26 (S): H 8.088 8.088 7.957 0.131 RESID 27 (S): N 116.456 116.456 118.732 -2.276 RESID 27 (S): HA 4.534 4.534 4.437 0.097 RESID 27 (S): C 175.216 175.216 176.623 -1.407 RESID 27 (S): CA 60.042 60.042 59.513 0.529 RESID 27 (S): CB 63.782 63.782 62.757 1.025 RESID 27 (S): H 8.025 8.025 8.570 -0.545 RESID 28 (G): N 108.769 108.769 109.408 -0.639 RESID 28 (G): C 174.198 174.198 174.305 -0.107 RESID 28 (G): CA 45.875 45.875 46.276 -0.402 RESID 28 (G): H 8.051 8.051 8.368 -0.317 RESID 29 (A): N 121.719 121.719 122.185 -0.466 RESID 29 (A): HA 4.411 4.411 4.437 -0.026 RESID 29 (A): C 177.554 177.554 177.159 0.395 RESID 29 (A): CA 53.085 53.085 52.613 0.472 RESID 29 (A): CB 18.774 18.774 19.300 -0.526 RESID 29 (A): H 7.749 7.749 7.528 0.221 RESID 30 (L): N 118.220 118.220 110.807 7.413 RESID 30 (L): HA 4.546 4.546 4.726 -0.180 RESID 30 (L): C 176.978 176.978 176.923 0.055 RESID 30 (L): CA 55.667 55.667 55.462 0.205 RESID 30 (L): CB 42.756 42.756 42.717 0.039 RESID 30 (L): H 7.660 7.660 8.029 -0.369 RESID 31 (I): N 118.934 118.934 123.721 -4.787 RESID 31 (I): HA 4.385 4.385 4.284 0.101 RESID 31 (I): C 175.025 175.025 174.920 0.105 RESID 31 (I): CA 62.676 62.676 64.860 -2.184 RESID 31 (I): CB 37.571 37.571 35.643 1.928 RESID 31 (I): H 7.446 7.446 7.997 -0.551 RESID 32 (P): HA 4.479 4.479 4.239 0.240 RESID 32 (P): C 177.601 177.601 178.138 -0.537 RESID 32 (P): CA 65.320 65.320 65.884 -0.564 RESID 32 (P): CB 31.235 31.235 30.730 0.505 RESID 33 (A): N 118.822 118.822 121.425 -2.603 RESID 33 (A): HA 4.367 4.367 4.151 0.216 RESID 33 (A): C 179.269 179.269 179.690 -0.421 RESID 33 (A): CA 54.817 54.817 55.030 -0.213 RESID 33 (A): CB 17.892 17.892 18.381 -0.489 RESID 33 (A): H 7.293 7.293 7.585 -0.292 RESID 34 (I): N 116.953 116.953 119.203 -2.250 RESID 34 (I): HA 4.090 4.090 3.717 0.373 RESID 34 (I): C 177.061 177.061 178.194 -1.133 RESID 34 (I): CA 63.985 63.985 64.707 -0.722 RESID 34 (I): CB 38.119 38.119 37.258 0.861 RESID 34 (I): H 7.766 7.766 7.846 -0.080 RESID 35 (Y): N 118.432 118.432 118.563 -0.131 RESID 35 (Y): HA 4.368 4.368 4.050 0.318 RESID 35 (Y): C 178.052 178.052 178.016 0.036 RESID 35 (Y): CA 61.122 61.122 61.902 -0.780 RESID 35 (Y): CB 37.936 37.936 38.082 -0.146 RESID 35 (Y): H 7.988 7.988 8.070 -0.082 RESID 36 (M): N 117.042 117.042 116.162 0.880 RESID 36 (M): HA 4.534 4.534 4.238 0.296 RESID 36 (M): C 177.734 177.734 178.515 -0.781 RESID 36 (M): CA 58.272 58.272 58.039 0.232 RESID 36 (M): CB 31.979 31.979 32.353 -0.374 RESID 36 (M): H 7.934 7.934 7.854 0.080 RESID 37 (L): N 120.539 120.539 119.167 1.372 RESID 37 (L): HA 4.343 4.343 4.118 0.225 RESID 37 (L): C 178.746 178.746 178.403 0.343 RESID 37 (L): CA 58.712 58.712 57.845 0.867 RESID 37 (L): CB 42.038 42.038 42.189 -0.151 RESID 37 (L): H 8.013 8.013 7.622 0.391 RESID 38 (V): N 117.729 117.729 115.510 2.219 RESID 38 (V): HA 3.777 3.777 3.994 -0.217 RESID 38 (V): C 179.009 179.009 175.762 3.247 RESID 38 (V): CA 67.199 67.199 63.535 3.664 RESID 38 (V): CB 31.665 31.665 32.070 -0.405 RESID 38 (V): H 8.360 8.360 7.958 0.402 RESID 39 (F): N 120.549 120.549 119.638 0.911 RESID 39 (F): HA 4.425 4.425 4.685 -0.260 RESID 39 (F): C 179.129 179.129 174.683 4.446 RESID 39 (F): CA 61.522 61.522 58.275 3.247 RESID 39 (F): CB 39.103 39.103 43.023 -3.920 RESID 39 (F): H 8.225 8.225 8.115 0.110 RESID 40 (L): N 122.778 122.778 114.885 7.893 RESID 40 (L): HA 4.167 4.167 4.757 -0.590 RESID 40 (L): C 180.673 180.673 176.019 4.654 RESID 40 (L): CA 58.638 58.638 55.095 3.543 RESID 40 (L): CB 42.164 42.164 43.016 -0.852 RESID 40 (L): H 8.874 8.874 8.290 0.584 RESID 41 (L): N 122.144 122.144 118.003 4.141 RESID 41 (L): HA 4.236 4.236 4.691 -0.455 RESID 41 (L): C 180.709 180.709 177.884 2.825 RESID 41 (L): CA 58.470 58.470 56.038 2.432 RESID 41 (L): CB 41.778 41.778 43.429 -1.651 RESID 41 (L): H 9.193 9.193 7.426 1.767 RESID 42 (G): N 107.124 107.124 107.531 -0.407 RESID 42 (G): C 176.537 176.537 174.829 1.708 RESID 42 (G): CA 46.733 46.733 46.204 0.529 RESID 42 (G): H 8.755 8.755 8.275 0.480 RESID 43 (T): N 113.411 113.411 113.878 -0.467 RESID 43 (T): HA 4.299 4.299 4.542 -0.243 RESID 43 (T): C 176.797 176.797 173.541 3.256 RESID 43 (T): CA 64.990 64.990 61.621 3.369 RESID 43 (T): CB 69.731 69.731 69.182 0.549 RESID 43 (T): H 8.179 8.179 7.686 0.493 RESID 44 (T): N 114.667 114.667 115.930 -1.263 RESID 44 (T): HA 4.366 4.366 4.328 0.038 RESID 44 (T): C 176.375 176.375 175.387 0.988 RESID 44 (T): CA 64.833 64.833 64.245 0.588 RESID 44 (T): CB 69.988 69.988 70.311 -0.323 RESID 44 (T): H 8.026 8.026 7.616 0.410 RESID 45 (G): N 109.336 109.336 109.310 0.026 RESID 45 (G): C 174.924 174.924 175.164 -0.240 RESID 45 (G): CA 46.727 46.727 45.713 1.014 RESID 45 (G): H 8.261 8.261 8.039 0.222 RESID 46 (N): N 117.547 117.547 119.402 -1.855 RESID 46 (N): HA 4.739 4.739 4.661 0.078 RESID 46 (N): C 176.815 176.815 177.351 -0.536 RESID 46 (N): CA 55.350 55.350 55.027 0.323 RESID 46 (N): CB 38.493 38.493 37.995 0.498 RESID 46 (N): H 8.083 8.083 7.986 0.097 RESID 47 (G): N 106.960 106.960 107.282 -0.322 RESID 47 (G): C 175.001 175.001 176.332 -1.331 RESID 47 (G): CA 46.987 46.987 46.800 0.187 RESID 47 (G): H 8.318 8.318 8.443 -0.125 RESID 48 (L): N 120.991 120.991 121.823 -0.832 RESID 48 (L): HA 4.489 4.489 4.049 0.440 RESID 48 (L): C 180.375 180.375 178.646 1.729 RESID 48 (L): CA 58.248 58.248 57.650 0.598 RESID 48 (L): CB 42.047 42.047 41.911 0.136 RESID 48 (L): H 7.999 7.999 7.426 0.573 RESID 49 (V): N 121.040 121.040 118.691 2.349 RESID 49 (V): HA 3.833 3.833 3.665 0.168 RESID 49 (V): C 178.016 178.016 178.029 -0.013 RESID 49 (V): CA 67.217 67.217 66.761 0.456 RESID 49 (V): CB 31.940 31.940 31.314 0.626 RESID 49 (V): H 7.989 7.989 7.378 0.611 RESID 50 (L): N 119.986 119.986 118.735 1.251 RESID 50 (L): HA 4.197 4.197 3.914 0.283 RESID 50 (L): C 178.823 178.823 179.469 -0.646 RESID 50 (L): CA 58.690 58.690 57.579 1.111 RESID 50 (L): CB 41.665 41.665 41.091 0.574 RESID 50 (L): H 7.926 7.926 7.847 0.079 RESID 51 (W): N 117.842 117.842 120.753 -2.911 RESID 51 (W): HA 4.687 4.687 4.238 0.449 RESID 51 (W): C 178.729 178.729 178.124 0.605 RESID 51 (W): CA 60.380 60.380 60.597 -0.217 RESID 51 (W): CB 29.541 29.541 29.999 -0.458 RESID 51 (W): H 8.525 8.525 8.168 0.357 RESID 52 (T): N 114.722 114.722 117.141 -2.419 RESID 52 (T): HA 4.007 4.007 3.722 0.285 RESID 52 (T): C 176.228 176.228 177.040 -0.812 RESID 52 (T): CA 67.517 67.517 67.288 0.229 RESID 52 (T): CB 69.051 69.051 68.954 0.098 RESID 52 (T): H 8.248 8.248 8.601 -0.353 RESID 53 (V): N 123.008 123.008 121.995 1.013 RESID 53 (V): HA 3.748 3.748 3.754 -0.006 RESID 53 (V): C 178.474 178.474 177.288 1.186 RESID 53 (V): CA 67.455 67.455 66.564 0.891 RESID 53 (V): CB 31.840 31.840 31.307 0.533 RESID 53 (V): H 8.634 8.634 8.906 -0.272 RESID 54 (F): N 119.554 119.554 117.510 2.044 RESID 54 (F): HA 4.410 4.410 4.231 0.179 RESID 54 (F): C 179.173 179.173 176.884 2.289 RESID 54 (F): CA 61.087 61.087 60.434 0.654 RESID 54 (F): CB 38.790 38.790 38.421 0.369 RESID 54 (F): H 8.860 8.860 7.619 1.241 RESID 55 (R): N 118.355 118.355 114.187 4.168 RESID 55 (R): HA 4.120 4.120 4.257 -0.137 RESID 55 (R): C 178.719 178.719 175.846 2.873 RESID 55 (R): CA 58.976 58.976 56.039 2.937 RESID 55 (R): CB 30.078 30.078 30.953 -0.875 RESID 55 (R): H 8.296 8.296 7.644 0.652 RESID 56 (K): N 119.698 119.698 116.166 3.532 RESID 56 (K): HA 4.293 4.293 4.362 -0.069 RESID 56 (K): C 178.742 178.742 177.360 1.382 RESID 56 (K): CA 59.051 59.051 57.878 1.173 RESID 56 (K): CB 32.771 32.771 33.783 -1.012 RESID 56 (K): H 8.377 8.377 7.570 0.807 RESID 57 (K): N 119.104 119.104 120.188 -1.084 RESID 57 (K): HA 4.345 4.345 4.433 -0.088 RESID 57 (K): C 178.311 178.311 177.313 0.998 RESID 57 (K): CA 58.132 58.132 57.751 0.381 RESID 57 (K): CB 32.690 32.690 33.918 -1.228 RESID 57 (K): H 8.610 8.610 8.333 0.277 RESID 58 (G): N 106.684 106.684 106.754 -0.070 RESID 58 (G): C 174.451 174.451 175.199 -0.748 RESID 58 (G): CA 45.913 45.913 45.822 0.091 RESID 58 (G): H 8.154 8.154 7.693 0.461 RESID 59 (H): N 116.995 116.995 118.763 -1.768 RESID 59 (H): HA 4.775 4.775 4.247 0.528 RESID 59 (H): C 174.529 174.529 176.089 -1.560 RESID 59 (H): CA 56.140 56.140 57.019 -0.879 RESID 59 (H): CB 28.627 28.627 29.892 -1.265 RESID 59 (H): H 8.106 8.106 7.886 0.220 RESID 60 (H): N 117.887 117.887 117.219 0.668 RESID 60 (H): HA 4.846 4.846 4.454 0.392 RESID 60 (H): C 174.247 174.247 174.581 -0.334 RESID 60 (H): CA 55.907 55.907 55.456 0.451 RESID 60 (H): CB 29.050 29.050 27.736 1.314 RESID 60 (H): H 8.425 8.425 8.394 0.031 RESID 61 (H): N 118.329 118.329 120.555 -2.226 RESID 61 (H): HA 4.873 4.873 4.254 0.619 RESID 61 (H): C 174.139 174.139 175.601 -1.462 RESID 61 (H): CA 55.794 55.794 58.918 -3.124 RESID 61 (H): CB 29.270 29.270 30.632 -1.362 RESID 61 (H): H 8.573 8.573 8.216 0.357 RESID 62 (H): N 118.968 118.968 115.177 3.791 RESID 62 (H): HA 4.875 4.875 4.523 0.352 RESID 62 (H): C 173.827 173.827 174.105 -0.278 RESID 62 (H): CA 55.768 55.768 56.686 -0.918 RESID 62 (H): CB 29.268 29.268 30.657 -1.389 RESID 62 (H): H 8.662 8.662 8.348 0.314 RESID 63 (H): N 118.949 118.949 118.956 -0.007 RESID 63 (H): HA 4.850 4.850 4.907 -0.057 RESID 63 (H): C 173.433 173.433 175.265 -1.832 RESID 63 (H): CA 55.789 55.789 55.068 0.721 RESID 63 (H): CB 29.462 29.462 29.714 -0.252 RESID 63 (H): H 8.518 8.518 8.342 0.176 N HA C CA CB H RESID 3 (E): 1.993 0.607 0.670 -0.829 -1.176 -0.072 RESID 4 (G): 3.422 ----- 1.543 0.691 ----- 0.027 RESID 5 (G): -0.014 ----- 0.368 -0.242 ----- -0.044 RESID 6 (D): -0.693 0.593 0.133 -1.308 -2.241 -0.050 RESID 7 (F): -0.244 0.077 1.767 1.068 -0.862 0.226 RESID 8 (D): -1.892 0.061 -0.301 0.041 -3.409 -0.144 RESID 9 (N): 0.320 0.365 0.103 -0.473 -0.229 0.221 RESID 10 (Y): 1.266 0.542 1.483 -0.570 1.670 -0.549 RESID 11 (Y): -0.811 0.676 2.161 0.273 1.695 -0.452 RESID 12 (G): 2.438 ----- 0.751 -0.347 ----- -0.028 RESID 13 (A): 0.481 0.057 0.720 -0.471 -0.699 0.073 RESID 14 (D): 0.076 0.497 -1.225 -0.974 -2.684 0.011 RESID 15 (N): -1.018 0.627 0.300 -1.722 0.060 -0.373 RESID 16 (Q): 5.434 0.005 1.550 1.932 0.456 0.193 RESID 17 (S): 0.088 -0.083 0.273 1.448 -1.816 0.502 RESID 18 (E): -0.639 0.272 -0.921 -0.926 -1.678 0.083 RESID 19 (C): 2.015 0.191 0.591 -0.402 -0.394 0.501 RESID 20 (E): 3.368 -0.104 0.405 2.204 -0.831 -0.146 RESID 21 (Y): -4.083 0.204 0.308 -1.655 -0.165 0.698 RESID 22 (T): 1.585 0.798 0.857 0.550 1.069 0.076 RESID 23 (D): 0.342 0.155 -0.739 -1.154 -3.958 0.385 RESID 24 (W): -1.710 0.549 0.655 -1.518 -0.475 -0.060 RESID 25 (K): 2.963 1.610 -0.187 -0.201 0.647 0.864 RESID 26 (S): 1.613 0.099 -0.918 -0.242 -0.721 0.131 RESID 27 (S): -2.276 0.097 -1.407 0.529 1.025 -0.545 RESID 28 (G): -0.639 ----- -0.107 -0.402 ----- -0.317 RESID 29 (A): -0.466 -0.026 0.395 0.472 -0.526 0.221 RESID 30 (L): 7.413 -0.180 0.055 0.205 0.039 -0.369 RESID 31 (I): -4.787 0.101 0.105 -2.184 1.928 -0.551 RESID 32 (P): ----- 0.240 -0.537 -0.564 0.505 ----- RESID 33 (A): -2.603 0.216 -0.421 -0.213 -0.489 -0.292 RESID 34 (I): -2.250 0.373 -1.133 -0.722 0.861 -0.080 RESID 35 (Y): -0.131 0.318 0.036 -0.780 -0.146 -0.082 RESID 36 (M): 0.880 0.296 -0.781 0.232 -0.374 0.080 RESID 37 (L): 1.372 0.225 0.343 0.867 -0.151 0.391 RESID 38 (V): 2.219 -0.217 3.247 3.664 -0.405 0.402 RESID 39 (F): 0.911 -0.260 4.446 3.247 -3.920 0.110 RESID 40 (L): 7.893 -0.590 4.654 3.543 -0.852 0.584 RESID 41 (L): 4.141 -0.455 2.825 2.432 -1.651 1.767 RESID 42 (G): -0.407 ----- 1.708 0.529 ----- 0.480 RESID 43 (T): -0.467 -0.243 3.256 3.369 0.549 0.493 RESID 44 (T): -1.263 0.038 0.988 0.588 -0.323 0.410 RESID 45 (G): 0.026 ----- -0.240 1.014 ----- 0.222 RESID 46 (N): -1.855 0.078 -0.536 0.323 0.498 0.097 RESID 47 (G): -0.322 ----- -1.331 0.187 ----- -0.125 RESID 48 (L): -0.832 0.440 1.729 0.598 0.136 0.573 RESID 49 (V): 2.349 0.168 -0.013 0.456 0.626 0.611 RESID 50 (L): 1.251 0.283 -0.646 1.111 0.574 0.079 RESID 51 (W): -2.911 0.449 0.605 -0.217 -0.458 0.357 RESID 52 (T): -2.419 0.285 -0.812 0.229 0.098 -0.353 RESID 53 (V): 1.013 -0.006 1.186 0.891 0.533 -0.272 RESID 54 (F): 2.044 0.179 2.289 0.654 0.369 1.241 RESID 55 (R): 4.168 -0.137 2.873 2.937 -0.875 0.652 RESID 56 (K): 3.532 -0.069 1.382 1.173 -1.012 0.807 RESID 57 (K): -1.084 -0.088 0.998 0.381 -1.228 0.277 RESID 58 (G): -0.070 ----- -0.748 0.091 ----- 0.461 RESID 59 (H): -1.768 0.528 -1.560 -0.879 -1.265 0.220 RESID 60 (H): 0.668 0.392 -0.334 0.451 1.314 0.031 RESID 61 (H): -2.226 0.619 -1.462 -3.124 -1.362 0.357 RESID 62 (H): 3.791 0.352 -0.278 -0.918 -1.389 0.314 RESID 63 (H): -0.007 -0.057 -1.832 0.721 -0.252 0.176 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 61 Average Difference: -0.521 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 66 Average Difference: -0.192 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.476 ppm Count: 62 Average Difference: -0.459 +/- 1.414 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 62 Average Difference: -0.254 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 54 Average Difference: 0.451 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 61 Average Difference: -0.178 +/- 0.422 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 122.172 0.150 RESID 2 (E): HA 4.678 4.678 4.614 0.064 RESID 2 (E): C 175.160 175.160 175.955 -0.795 RESID 2 (E): CA 56.093 56.093 56.170 -0.077 RESID 2 (E): CB 29.175 29.175 28.810 0.365 RESID 2 (E): H 8.641 8.641 8.457 0.184 RESID 3 (E): N 121.391 121.391 121.501 -0.110 RESID 3 (E): HA 4.630 4.630 4.230 0.400 RESID 3 (E): C 176.097 176.097 177.209 -1.112 RESID 3 (E): CA 56.087 56.087 56.435 -0.348 RESID 3 (E): CB 29.184 29.184 30.555 -1.371 RESID 3 (E): H 8.448 8.448 8.189 0.259 RESID 4 (G): N 109.002 109.002 108.853 0.149 RESID 4 (G): C 174.407 174.407 174.637 -0.230 RESID 4 (G): CA 45.445 45.445 45.188 0.257 RESID 4 (G): H 8.333 8.333 8.347 -0.014 RESID 5 (G): N 107.419 107.419 108.196 -0.777 RESID 5 (G): C 173.914 173.914 173.636 0.278 RESID 5 (G): CA 45.490 45.490 45.339 0.151 RESID 5 (G): H 8.120 8.120 7.895 0.225 RESID 6 (D): N 117.918 117.918 121.940 -4.022 RESID 6 (D): HA 4.906 4.906 4.582 0.324 RESID 6 (D): C 175.114 175.114 175.009 0.105 RESID 6 (D): CA 53.119 53.119 53.541 -0.422 RESID 6 (D): CB 37.959 37.959 41.500 -3.541 RESID 6 (D): H 8.204 8.204 8.260 -0.056 RESID 7 (F): N 119.801 119.801 122.024 -2.223 RESID 7 (F): HA 4.710 4.710 4.340 0.370 RESID 7 (F): C 175.789 175.789 175.430 0.359 RESID 7 (F): CA 58.676 58.676 59.365 -0.689 RESID 7 (F): CB 39.169 39.169 39.036 0.133 RESID 7 (F): H 8.072 8.072 8.296 -0.224 RESID 8 (D): N 117.963 117.963 125.116 -7.153 RESID 8 (D): HA 4.777 4.777 4.551 0.226 RESID 8 (D): C 174.919 174.919 176.030 -1.111 RESID 8 (D): CA 53.580 53.580 53.138 0.442 RESID 8 (D): CB 37.723 37.723 42.297 -4.574 RESID 8 (D): H 8.184 8.184 8.457 -0.273 RESID 9 (N): N 117.736 117.736 118.317 -0.581 RESID 9 (N): HA 4.790 4.790 3.994 0.796 RESID 9 (N): C 174.974 174.974 175.109 -0.135 RESID 9 (N): CA 53.736 53.736 54.333 -0.597 RESID 9 (N): CB 38.570 38.570 38.183 0.387 RESID 9 (N): H 8.080 8.080 7.654 0.426 RESID 10 (Y): N 119.580 119.580 117.014 2.566 RESID 10 (Y): HA 4.626 4.626 4.330 0.296 RESID 10 (Y): C 175.935 175.935 174.899 1.036 RESID 10 (Y): CA 58.779 58.779 59.147 -0.368 RESID 10 (Y): CB 38.514 38.514 36.899 1.615 RESID 10 (Y): H 7.869 7.869 8.404 -0.535 RESID 11 (Y): N 120.254 120.254 114.803 5.451 RESID 11 (Y): HA 4.619 4.619 4.097 0.522 RESID 11 (Y): C 176.666 176.666 175.448 1.218 RESID 11 (Y): CA 58.856 58.856 58.711 0.145 RESID 11 (Y): CB 38.488 38.488 35.331 3.157 RESID 11 (Y): H 7.906 7.906 8.032 -0.126 RESID 12 (G): N 108.226 108.226 105.080 3.146 RESID 12 (G): C 174.314 174.314 173.858 0.456 RESID 12 (G): CA 45.780 45.780 45.747 0.033 RESID 12 (G): H 7.817 7.817 8.127 -0.310 RESID 13 (A): N 122.970 122.970 122.020 0.950 RESID 13 (A): HA 4.470 4.470 4.384 0.086 RESID 13 (A): C 178.137 178.137 177.022 1.115 RESID 13 (A): CA 53.450 53.450 52.557 0.893 RESID 13 (A): CB 18.683 18.683 20.073 -1.390 RESID 13 (A): H 7.913 7.913 7.536 0.377 RESID 14 (D): N 116.374 116.374 119.228 -2.854 RESID 14 (D): HA 4.875 4.875 4.320 0.555 RESID 14 (D): C 175.450 175.450 177.489 -2.039 RESID 14 (D): CA 53.640 53.640 56.901 -3.261 RESID 14 (D): CB 37.862 37.862 41.221 -3.360 RESID 14 (D): H 8.348 8.348 8.207 0.141 RESID 15 (N): N 118.423 118.423 116.901 1.522 RESID 15 (N): HA 4.870 4.870 4.311 0.559 RESID 15 (N): C 176.054 176.054 176.096 -0.042 RESID 15 (N): CA 54.428 54.428 55.665 -1.237 RESID 15 (N): CB 38.682 38.682 38.538 0.143 RESID 15 (N): H 8.272 8.272 8.826 -0.554 RESID 16 (Q): N 120.129 120.129 115.568 4.561 RESID 16 (Q): HA 4.416 4.416 4.342 0.074 RESID 16 (Q): C 177.337 177.337 176.548 0.789 RESID 16 (Q): CA 58.256 58.256 56.828 1.428 RESID 16 (Q): CB 28.784 28.784 28.583 0.201 RESID 16 (Q): H 8.481 8.481 8.220 0.261 RESID 17 (S): N 115.051 115.051 116.867 -1.816 RESID 17 (S): HA 4.505 4.505 4.657 -0.152 RESID 17 (S): C 175.596 175.596 176.513 -0.917 RESID 17 (S): CA 60.767 60.767 60.026 0.741 RESID 17 (S): CB 63.325 63.325 64.388 -1.063 RESID 17 (S): H 8.380 8.380 8.146 0.234 RESID 18 (E): N 120.901 120.901 122.422 -1.521 RESID 18 (E): HA 4.459 4.459 4.015 0.444 RESID 18 (E): C 177.867 177.867 178.915 -1.048 RESID 18 (E): CA 58.223 58.223 59.143 -0.920 RESID 18 (E): CB 28.065 28.065 29.297 -1.232 RESID 18 (E): H 8.233 8.233 8.490 -0.257 RESID 19 (C): N 118.899 118.899 114.275 4.624 RESID 19 (C): HA 4.476 4.476 4.258 0.218 RESID 19 (C): C 175.896 175.896 175.919 -0.023 RESID 19 (C): CA 61.262 61.262 61.883 -0.621 RESID 19 (C): CB 27.059 27.059 27.609 -0.550 RESID 19 (C): H 8.245 8.245 8.271 -0.026 RESID 20 (E): N 120.324 120.324 119.241 1.083 RESID 20 (E): HA 4.327 4.327 4.262 0.065 RESID 20 (E): C 177.163 177.163 177.953 -0.790 RESID 20 (E): CA 58.372 58.372 57.388 0.984 RESID 20 (E): CB 28.044 28.044 29.057 -1.013 RESID 20 (E): H 8.299 8.299 8.416 -0.117 RESID 21 (Y): N 118.601 118.601 123.035 -4.434 RESID 21 (Y): HA 4.605 4.605 4.446 0.159 RESID 21 (Y): C 177.166 177.166 176.850 0.316 RESID 21 (Y): CA 60.406 60.406 62.135 -1.729 RESID 21 (Y): CB 38.478 38.478 38.756 -0.278 RESID 21 (Y): H 8.165 8.165 8.648 -0.483 RESID 22 (T): N 112.362 112.362 110.692 1.670 RESID 22 (T): HA 4.203 4.203 4.293 -0.090 RESID 22 (T): C 176.226 176.226 175.428 0.798 RESID 22 (T): CA 64.825 64.825 64.077 0.748 RESID 22 (T): CB 69.471 69.471 68.661 0.810 RESID 22 (T): H 8.063 8.063 8.239 -0.176 RESID 23 (D): N 121.414 121.414 121.564 -0.150 RESID 23 (D): HA 4.743 4.743 4.662 0.081 RESID 23 (D): C 176.664 176.664 177.450 -0.786 RESID 23 (D): CA 55.159 55.159 57.232 -2.073 RESID 23 (D): CB 37.475 37.475 41.613 -4.138 RESID 23 (D): H 8.355 8.355 7.327 1.028 RESID 24 (W): N 121.858 121.858 122.582 -0.724 RESID 24 (W): HA 4.640 4.640 4.061 0.579 RESID 24 (W): C 178.311 178.311 177.504 0.807 RESID 24 (W): CA 59.644 59.644 60.966 -1.322 RESID 24 (W): CB 28.743 28.743 29.378 -0.635 RESID 24 (W): H 8.363 8.363 8.637 -0.274 RESID 25 (K): N 120.099 120.099 116.884 3.215 RESID 25 (K): HA 4.076 4.076 2.419 1.657 RESID 25 (K): C 177.946 177.946 177.882 0.064 RESID 25 (K): CA 58.134 58.134 58.187 -0.053 RESID 25 (K): CB 32.270 32.270 31.541 0.729 RESID 25 (K): H 8.291 8.291 7.250 1.041 RESID 26 (S): N 113.558 113.558 112.180 1.378 RESID 26 (S): HA 4.541 4.541 4.367 0.174 RESID 26 (S): C 175.212 175.212 175.907 -0.695 RESID 26 (S): CA 59.813 59.813 59.947 -0.134 RESID 26 (S): CB 63.672 63.672 64.449 -0.777 RESID 26 (S): H 8.088 8.088 7.932 0.156 RESID 27 (S): N 116.456 116.456 118.268 -1.812 RESID 27 (S): HA 4.534 4.534 4.519 0.015 RESID 27 (S): C 175.216 175.216 175.701 -0.485 RESID 27 (S): CA 60.042 60.042 59.364 0.678 RESID 27 (S): CB 63.782 63.782 63.109 0.673 RESID 27 (S): H 8.025 8.025 8.415 -0.390 RESID 28 (G): N 108.769 108.769 108.821 -0.052 RESID 28 (G): C 174.198 174.198 174.112 0.086 RESID 28 (G): CA 45.875 45.875 44.944 0.931 RESID 28 (G): H 8.051 8.051 7.779 0.272 RESID 29 (A): N 121.719 121.719 123.680 -1.961 RESID 29 (A): HA 4.411 4.411 4.471 -0.060 RESID 29 (A): C 177.554 177.554 176.464 1.090 RESID 29 (A): CA 53.085 53.085 52.356 0.729 RESID 29 (A): CB 18.774 18.774 17.577 1.197 RESID 29 (A): H 7.749 7.749 7.668 0.081 RESID 30 (L): N 118.220 118.220 112.153 6.067 RESID 30 (L): HA 4.546 4.546 4.500 0.046 RESID 30 (L): C 176.978 176.978 177.074 -0.096 RESID 30 (L): CA 55.667 55.667 55.935 -0.268 RESID 30 (L): CB 42.756 42.756 42.228 0.528 RESID 30 (L): H 7.660 7.660 7.288 0.372 RESID 31 (I): N 118.934 118.934 122.279 -3.345 RESID 31 (I): HA 4.385 4.385 4.151 0.234 RESID 31 (I): C 175.025 175.025 174.789 0.236 RESID 31 (I): CA 62.676 62.676 66.459 -3.783 RESID 31 (I): CB 37.571 37.571 36.068 1.503 RESID 31 (I): H 7.446 7.446 7.567 -0.121 RESID 32 (P): HA 4.479 4.479 4.242 0.237 RESID 32 (P): C 177.601 177.601 177.988 -0.387 RESID 32 (P): CA 65.320 65.320 66.034 -0.714 RESID 32 (P): CB 31.235 31.235 30.802 0.433 RESID 33 (A): N 118.822 118.822 121.733 -2.911 RESID 33 (A): HA 4.367 4.367 4.087 0.280 RESID 33 (A): C 179.269 179.269 179.786 -0.517 RESID 33 (A): CA 54.817 54.817 55.194 -0.377 RESID 33 (A): CB 17.892 17.892 18.238 -0.346 RESID 33 (A): H 7.293 7.293 7.589 -0.296 RESID 34 (I): N 116.953 116.953 118.984 -2.031 RESID 34 (I): HA 4.090 4.090 3.678 0.412 RESID 34 (I): C 177.061 177.061 178.426 -1.365 RESID 34 (I): CA 63.985 63.985 64.937 -0.952 RESID 34 (I): CB 38.119 38.119 37.109 1.010 RESID 34 (I): H 7.766 7.766 7.939 -0.173 RESID 35 (Y): N 118.432 118.432 119.585 -1.153 RESID 35 (Y): HA 4.368 4.368 4.071 0.297 RESID 35 (Y): C 178.052 178.052 178.571 -0.519 RESID 35 (Y): CA 61.122 61.122 62.512 -1.390 RESID 35 (Y): CB 37.936 37.936 38.405 -0.469 RESID 35 (Y): H 7.988 7.988 7.813 0.175 RESID 36 (M): N 117.042 117.042 118.288 -1.246 RESID 36 (M): HA 4.534 4.534 4.193 0.341 RESID 36 (M): C 177.734 177.734 178.752 -1.018 RESID 36 (M): CA 58.272 58.272 57.789 0.483 RESID 36 (M): CB 31.979 31.979 32.117 -0.138 RESID 36 (M): H 7.934 7.934 8.734 -0.800 RESID 37 (L): N 120.539 120.539 120.020 0.519 RESID 37 (L): HA 4.343 4.343 4.051 0.292 RESID 37 (L): C 178.746 178.746 178.497 0.249 RESID 37 (L): CA 58.712 58.712 58.154 0.558 RESID 37 (L): CB 42.038 42.038 42.088 -0.050 RESID 37 (L): H 8.013 8.013 8.534 -0.521 RESID 38 (V): N 117.729 117.729 117.239 0.490 RESID 38 (V): HA 3.777 3.777 3.904 -0.127 RESID 38 (V): C 179.009 179.009 177.485 1.524 RESID 38 (V): CA 67.199 67.199 64.986 2.213 RESID 38 (V): CB 31.665 31.665 32.052 -0.387 RESID 38 (V): H 8.360 8.360 7.757 0.603 RESID 39 (F): N 120.549 120.549 123.626 -3.077 RESID 39 (F): HA 4.425 4.425 4.459 -0.034 RESID 39 (F): C 179.129 179.129 177.873 1.256 RESID 39 (F): CA 61.522 61.522 61.729 -0.207 RESID 39 (F): CB 39.103 39.103 39.937 -0.834 RESID 39 (F): H 8.225 8.225 8.215 0.010 RESID 40 (L): N 122.778 122.778 116.184 6.594 RESID 40 (L): HA 4.167 4.167 4.415 -0.248 RESID 40 (L): C 180.673 180.673 176.644 4.029 RESID 40 (L): CA 58.638 58.638 57.156 1.482 RESID 40 (L): CB 42.164 42.164 41.042 1.121 RESID 40 (L): H 8.874 8.874 8.392 0.482 RESID 41 (L): N 122.144 122.144 119.299 2.845 RESID 41 (L): HA 4.236 4.236 4.465 -0.229 RESID 41 (L): C 180.709 180.709 178.332 2.377 RESID 41 (L): CA 58.470 58.470 56.477 1.993 RESID 41 (L): CB 41.778 41.778 43.012 -1.234 RESID 41 (L): H 9.193 9.193 7.520 1.673 RESID 42 (G): N 107.124 107.124 103.251 3.873 RESID 42 (G): C 176.537 176.537 174.631 1.906 RESID 42 (G): CA 46.733 46.733 45.684 1.049 RESID 42 (G): H 8.755 8.755 7.853 0.902 RESID 43 (T): N 113.411 113.411 114.155 -0.744 RESID 43 (T): HA 4.299 4.299 4.425 -0.126 RESID 43 (T): C 176.797 176.797 173.810 2.987 RESID 43 (T): CA 64.990 64.990 61.301 3.689 RESID 43 (T): CB 69.731 69.731 68.636 1.095 RESID 43 (T): H 8.179 8.179 7.605 0.574 RESID 44 (T): N 114.667 114.667 117.558 -2.891 RESID 44 (T): HA 4.366 4.366 4.534 -0.168 RESID 44 (T): C 176.375 176.375 175.320 1.055 RESID 44 (T): CA 64.833 64.833 64.310 0.523 RESID 44 (T): CB 69.988 69.988 70.957 -0.969 RESID 44 (T): H 8.026 8.026 7.671 0.355 RESID 45 (G): N 109.336 109.336 108.935 0.401 RESID 45 (G): C 174.924 174.924 174.442 0.482 RESID 45 (G): CA 46.727 46.727 45.008 1.719 RESID 45 (G): H 8.261 8.261 8.102 0.159 RESID 46 (N): N 117.547 117.547 119.263 -1.716 RESID 46 (N): HA 4.739 4.739 4.766 -0.027 RESID 46 (N): C 176.815 176.815 176.997 -0.182 RESID 46 (N): CA 55.350 55.350 55.322 0.028 RESID 46 (N): CB 38.493 38.493 39.392 -0.899 RESID 46 (N): H 8.083 8.083 7.965 0.118 RESID 47 (G): N 106.960 106.960 109.386 -2.426 RESID 47 (G): C 175.001 175.001 176.591 -1.590 RESID 47 (G): CA 46.987 46.987 47.292 -0.305 RESID 47 (G): H 8.318 8.318 8.463 -0.145 RESID 48 (L): N 120.991 120.991 121.097 -0.106 RESID 48 (L): HA 4.489 4.489 4.092 0.397 RESID 48 (L): C 180.375 180.375 178.578 1.797 RESID 48 (L): CA 58.248 58.248 57.404 0.844 RESID 48 (L): CB 42.047 42.047 41.882 0.165 RESID 48 (L): H 7.999 7.999 7.830 0.169 RESID 49 (V): N 121.040 121.040 118.601 2.439 RESID 49 (V): HA 3.833 3.833 3.630 0.203 RESID 49 (V): C 178.016 178.016 177.911 0.105 RESID 49 (V): CA 67.217 67.217 66.940 0.277 RESID 49 (V): CB 31.940 31.940 31.896 0.044 RESID 49 (V): H 7.989 7.989 7.436 0.553 RESID 50 (L): N 119.986 119.986 118.530 1.456 RESID 50 (L): HA 4.197 4.197 3.935 0.262 RESID 50 (L): C 178.823 178.823 179.271 -0.448 RESID 50 (L): CA 58.690 58.690 57.625 1.065 RESID 50 (L): CB 41.665 41.665 41.071 0.594 RESID 50 (L): H 7.926 7.926 8.164 -0.238 RESID 51 (W): N 117.842 117.842 120.786 -2.944 RESID 51 (W): HA 4.687 4.687 4.357 0.330 RESID 51 (W): C 178.729 178.729 178.351 0.378 RESID 51 (W): CA 60.380 60.380 60.714 -0.334 RESID 51 (W): CB 29.541 29.541 29.994 -0.453 RESID 51 (W): H 8.525 8.525 7.946 0.579 RESID 52 (T): N 114.722 114.722 117.419 -2.697 RESID 52 (T): HA 4.007 4.007 3.603 0.404 RESID 52 (T): C 176.228 176.228 177.048 -0.820 RESID 52 (T): CA 67.517 67.517 67.461 0.056 RESID 52 (T): CB 69.051 69.051 68.956 0.095 RESID 52 (T): H 8.248 8.248 8.659 -0.411 RESID 53 (V): N 123.008 123.008 122.240 0.768 RESID 53 (V): HA 3.748 3.748 3.644 0.104 RESID 53 (V): C 178.474 178.474 177.158 1.316 RESID 53 (V): CA 67.455 67.455 66.993 0.462 RESID 53 (V): CB 31.840 31.840 31.807 0.033 RESID 53 (V): H 8.634 8.634 8.889 -0.255 RESID 54 (F): N 119.554 119.554 117.189 2.365 RESID 54 (F): HA 4.410 4.410 4.147 0.263 RESID 54 (F): C 179.173 179.173 177.004 2.169 RESID 54 (F): CA 61.087 61.087 60.927 0.160 RESID 54 (F): CB 38.790 38.790 38.380 0.410 RESID 54 (F): H 8.860 8.860 7.780 1.080 RESID 55 (R): N 118.355 118.355 115.822 2.533 RESID 55 (R): HA 4.120 4.120 4.261 -0.141 RESID 55 (R): C 178.719 178.719 176.552 2.167 RESID 55 (R): CA 58.976 58.976 56.910 2.066 RESID 55 (R): CB 30.078 30.078 30.674 -0.596 RESID 55 (R): H 8.296 8.296 7.634 0.662 RESID 56 (K): N 119.698 119.698 118.376 1.322 RESID 56 (K): HA 4.293 4.293 4.547 -0.254 RESID 56 (K): C 178.742 178.742 178.254 0.488 RESID 56 (K): CA 59.051 59.051 58.197 0.854 RESID 56 (K): CB 32.771 32.771 33.248 -0.477 RESID 56 (K): H 8.377 8.377 8.116 0.261 RESID 57 (K): N 119.104 119.104 120.723 -1.619 RESID 57 (K): HA 4.345 4.345 4.254 0.091 RESID 57 (K): C 178.311 178.311 178.892 -0.581 RESID 57 (K): CA 58.132 58.132 57.642 0.490 RESID 57 (K): CB 32.690 32.690 32.508 0.182 RESID 57 (K): H 8.610 8.610 8.590 0.020 RESID 58 (G): N 106.684 106.684 107.252 -0.568 RESID 58 (G): C 174.451 174.451 175.256 -0.805 RESID 58 (G): CA 45.913 45.913 46.910 -0.997 RESID 58 (G): H 8.154 8.154 8.088 0.066 RESID 59 (H): N 116.995 116.995 117.403 -0.408 RESID 59 (H): HA 4.775 4.775 4.488 0.287 RESID 59 (H): C 174.529 174.529 174.117 0.412 RESID 59 (H): CA 56.140 56.140 55.936 0.204 RESID 59 (H): CB 28.627 28.627 29.605 -0.978 RESID 59 (H): H 8.106 8.106 7.639 0.467 RESID 60 (H): N 117.887 117.887 118.676 -0.789 RESID 60 (H): HA 4.846 4.846 4.041 0.805 RESID 60 (H): C 174.247 174.247 173.544 0.703 RESID 60 (H): CA 55.907 55.907 57.125 -1.218 RESID 60 (H): CB 29.050 29.050 28.395 0.655 RESID 60 (H): H 8.425 8.425 7.870 0.555 RESID 61 (H): N 118.329 118.329 116.678 1.651 RESID 61 (H): HA 4.873 4.873 4.373 0.500 RESID 61 (H): C 174.139 174.139 175.700 -1.561 RESID 61 (H): CA 55.794 55.794 57.413 -1.619 RESID 61 (H): CB 29.270 29.270 30.489 -1.219 RESID 61 (H): H 8.573 8.573 7.952 0.621 RESID 62 (H): N 118.968 118.968 122.241 -3.273 RESID 62 (H): HA 4.875 4.875 4.239 0.636 RESID 62 (H): C 173.827 173.827 175.713 -1.886 RESID 62 (H): CA 55.768 55.768 59.243 -3.475 RESID 62 (H): CB 29.268 29.268 30.413 -1.145 RESID 62 (H): H 8.662 8.662 9.354 -0.692 RESID 63 (H): N 118.949 118.949 118.368 0.581 RESID 63 (H): HA 4.850 4.850 4.652 0.198 RESID 63 (H): C 173.433 173.433 174.219 -0.786 RESID 63 (H): CA 55.789 55.789 55.386 0.403 RESID 63 (H): CB 29.462 29.462 28.465 0.997 RESID 63 (H): H 8.518 8.518 8.345 0.173 N HA C CA CB H RESID 3 (E): -0.110 0.400 -1.112 -0.348 -1.371 0.259 RESID 4 (G): 0.149 ----- -0.230 0.257 ----- -0.014 RESID 5 (G): -0.777 ----- 0.278 0.151 ----- 0.225 RESID 6 (D): -4.022 0.324 0.105 -0.422 -3.541 -0.056 RESID 7 (F): -2.223 0.370 0.359 -0.689 0.133 -0.224 RESID 8 (D): -7.153 0.226 -1.111 0.442 -4.574 -0.273 RESID 9 (N): -0.581 0.796 -0.135 -0.597 0.387 0.426 RESID 10 (Y): 2.566 0.296 1.036 -0.368 1.615 -0.535 RESID 11 (Y): 5.451 0.522 1.218 0.145 3.157 -0.126 RESID 12 (G): 3.146 ----- 0.456 0.033 ----- -0.310 RESID 13 (A): 0.950 0.086 1.115 0.893 -1.390 0.377 RESID 14 (D): -2.854 0.555 -2.039 -3.261 -3.360 0.141 RESID 15 (N): 1.522 0.559 -0.042 -1.237 0.143 -0.554 RESID 16 (Q): 4.561 0.074 0.789 1.428 0.201 0.261 RESID 17 (S): -1.816 -0.152 -0.917 0.741 -1.063 0.234 RESID 18 (E): -1.521 0.444 -1.048 -0.920 -1.232 -0.257 RESID 19 (C): 4.624 0.218 -0.023 -0.621 -0.550 -0.026 RESID 20 (E): 1.083 0.065 -0.790 0.984 -1.013 -0.117 RESID 21 (Y): -4.434 0.159 0.316 -1.729 -0.278 -0.483 RESID 22 (T): 1.670 -0.090 0.798 0.748 0.810 -0.176 RESID 23 (D): -0.150 0.081 -0.786 -2.073 -4.138 1.028 RESID 24 (W): -0.724 0.579 0.807 -1.322 -0.635 -0.274 RESID 25 (K): 3.215 1.657 0.064 -0.053 0.729 1.041 RESID 26 (S): 1.378 0.174 -0.695 -0.134 -0.777 0.156 RESID 27 (S): -1.812 0.015 -0.485 0.678 0.673 -0.390 RESID 28 (G): -0.052 ----- 0.086 0.931 ----- 0.272 RESID 29 (A): -1.961 -0.060 1.090 0.729 1.197 0.081 RESID 30 (L): 6.067 0.046 -0.096 -0.268 0.528 0.372 RESID 31 (I): -3.345 0.234 0.236 -3.783 1.503 -0.121 RESID 32 (P): ----- 0.237 -0.387 -0.714 0.433 ----- RESID 33 (A): -2.911 0.280 -0.517 -0.377 -0.346 -0.296 RESID 34 (I): -2.031 0.412 -1.365 -0.952 1.010 -0.173 RESID 35 (Y): -1.153 0.297 -0.519 -1.390 -0.469 0.175 RESID 36 (M): -1.246 0.341 -1.018 0.483 -0.138 -0.800 RESID 37 (L): 0.519 0.292 0.249 0.558 -0.050 -0.521 RESID 38 (V): 0.490 -0.127 1.524 2.213 -0.387 0.603 RESID 39 (F): -3.077 -0.034 1.256 -0.207 -0.834 0.010 RESID 40 (L): 6.594 -0.248 4.029 1.482 1.121 0.482 RESID 41 (L): 2.845 -0.229 2.377 1.993 -1.234 1.673 RESID 42 (G): 3.873 ----- 1.906 1.049 ----- 0.902 RESID 43 (T): -0.744 -0.126 2.987 3.689 1.095 0.574 RESID 44 (T): -2.891 -0.168 1.055 0.523 -0.969 0.355 RESID 45 (G): 0.401 ----- 0.482 1.719 ----- 0.159 RESID 46 (N): -1.716 -0.027 -0.182 0.028 -0.899 0.118 RESID 47 (G): -2.426 ----- -1.590 -0.305 ----- -0.145 RESID 48 (L): -0.106 0.397 1.797 0.844 0.165 0.169 RESID 49 (V): 2.439 0.203 0.105 0.277 0.044 0.553 RESID 50 (L): 1.456 0.262 -0.448 1.065 0.594 -0.238 RESID 51 (W): -2.944 0.330 0.378 -0.334 -0.453 0.579 RESID 52 (T): -2.697 0.404 -0.820 0.056 0.095 -0.411 RESID 53 (V): 0.768 0.104 1.316 0.462 0.033 -0.255 RESID 54 (F): 2.365 0.263 2.169 0.160 0.410 1.080 RESID 55 (R): 2.533 -0.141 2.167 2.066 -0.596 0.662 RESID 56 (K): 1.322 -0.254 0.488 0.854 -0.477 0.261 RESID 57 (K): -1.619 0.091 -0.581 0.490 0.182 0.020 RESID 58 (G): -0.568 ----- -0.805 -0.997 ----- 0.066 RESID 59 (H): -0.408 0.287 0.412 0.204 -0.978 0.467 RESID 60 (H): -0.789 0.805 0.703 -1.218 0.655 0.555 RESID 61 (H): 1.651 0.500 -1.561 -1.619 -1.219 0.621 RESID 62 (H): -3.273 0.636 -1.886 -3.475 -1.145 -0.692 RESID 63 (H): 0.581 0.198 -0.786 0.403 0.997 0.173 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 61 Average Difference: -0.004 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 66 Average Difference: -0.236 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 62 Average Difference: -0.184 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 62 Average Difference: 0.011 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 54 Average Difference: 0.293 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 61 Average Difference: -0.129 +/- 0.470 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.322 122.322 121.979 0.343 RESID 2 (E): HA 4.678 4.678 4.660 0.018 RESID 2 (E): C 175.160 175.160 175.122 0.038 RESID 2 (E): CA 56.093 56.093 57.790 -1.697 RESID 2 (E): CB 29.175 29.175 30.540 -1.365 RESID 2 (E): H 8.641 8.641 8.518 0.123 RESID 3 (E): N 121.391 121.391 121.353 0.038 RESID 3 (E): HA 4.630 4.630 4.492 0.138 RESID 3 (E): C 176.097 176.097 176.782 -0.685 RESID 3 (E): CA 56.087 56.087 56.798 -0.711 RESID 3 (E): CB 29.184 29.184 30.078 -0.894 RESID 3 (E): H 8.448 8.448 8.532 -0.084 RESID 4 (G): N 109.002 109.002 108.404 0.598 RESID 4 (G): C 174.407 174.407 174.713 -0.306 RESID 4 (G): CA 45.445 45.445 44.711 0.735 RESID 4 (G): H 8.333 8.333 8.044 0.289 RESID 5 (G): N 107.419 107.419 112.020 -4.601 RESID 5 (G): C 173.914 173.914 173.416 0.498 RESID 5 (G): CA 45.490 45.490 45.684 -0.195 RESID 5 (G): H 8.120 8.120 8.107 0.013 RESID 6 (D): N 117.918 117.918 119.501 -1.583 RESID 6 (D): HA 4.906 4.906 4.030 0.876 RESID 6 (D): C 175.114 175.114 175.296 -0.182 RESID 6 (D): CA 53.119 53.119 53.167 -0.048 RESID 6 (D): CB 37.959 37.959 40.988 -3.029 RESID 6 (D): H 8.204 8.204 8.290 -0.086 RESID 7 (F): N 119.801 119.801 117.561 2.240 RESID 7 (F): HA 4.710 4.710 4.102 0.608 RESID 7 (F): C 175.789 175.789 175.613 0.176 RESID 7 (F): CA 58.676 58.676 57.988 0.688 RESID 7 (F): CB 39.169 39.169 36.811 2.358 RESID 7 (F): H 8.072 8.072 8.350 -0.278 RESID 8 (D): N 117.963 117.963 118.715 -0.752 RESID 8 (D): HA 4.777 4.777 4.732 0.045 RESID 8 (D): C 174.919 174.919 175.166 -0.247 RESID 8 (D): CA 53.580 53.580 52.914 0.666 RESID 8 (D): CB 37.723 37.723 41.437 -3.714 RESID 8 (D): H 8.184 8.184 8.152 0.032 RESID 9 (N): N 117.736 117.736 117.122 0.614 RESID 9 (N): HA 4.790 4.790 4.464 0.326 RESID 9 (N): C 174.974 174.974 175.512 -0.538 RESID 9 (N): CA 53.736 53.736 54.061 -0.325 RESID 9 (N): CB 38.570 38.570 38.795 -0.225 RESID 9 (N): H 8.080 8.080 7.806 0.274 RESID 10 (Y): N 119.580 119.580 117.646 1.934 RESID 10 (Y): HA 4.626 4.626 4.198 0.428 RESID 10 (Y): C 175.935 175.935 175.340 0.595 RESID 10 (Y): CA 58.779 58.779 59.395 -0.617 RESID 10 (Y): CB 38.514 38.514 38.728 -0.214 RESID 10 (Y): H 7.869 7.869 8.445 -0.576 RESID 11 (Y): N 120.254 120.254 120.792 -0.538 RESID 11 (Y): HA 4.619 4.619 4.065 0.554 RESID 11 (Y): C 176.666 176.666 174.693 1.973 RESID 11 (Y): CA 58.856 58.856 59.525 -0.669 RESID 11 (Y): CB 38.488 38.488 37.489 0.999 RESID 11 (Y): H 7.906 7.906 7.765 0.141 RESID 12 (G): N 108.226 108.226 104.441 3.785 RESID 12 (G): C 174.314 174.314 173.186 1.128 RESID 12 (G): CA 45.780 45.780 44.869 0.911 RESID 12 (G): H 7.817 7.817 7.803 0.014 RESID 13 (A): N 122.970 122.970 121.064 1.906 RESID 13 (A): HA 4.470 4.470 4.614 -0.144 RESID 13 (A): C 178.137 178.137 176.822 1.315 RESID 13 (A): CA 53.450 53.450 52.592 0.858 RESID 13 (A): CB 18.683 18.683 19.804 -1.121 RESID 13 (A): H 7.913 7.913 7.776 0.137 RESID 14 (D): N 116.374 116.374 119.410 -3.036 RESID 14 (D): HA 4.875 4.875 4.566 0.309 RESID 14 (D): C 175.450 175.450 177.713 -2.263 RESID 14 (D): CA 53.640 53.640 55.579 -1.939 RESID 14 (D): CB 37.862 37.862 40.882 -3.020 RESID 14 (D): H 8.348 8.348 8.357 -0.009 RESID 15 (N): N 118.423 118.423 117.550 0.873 RESID 15 (N): HA 4.870 4.870 4.603 0.267 RESID 15 (N): C 176.054 176.054 176.136 -0.082 RESID 15 (N): CA 54.428 54.428 55.512 -1.084 RESID 15 (N): CB 38.682 38.682 38.559 0.124 RESID 15 (N): H 8.272 8.272 8.344 -0.072 RESID 16 (Q): N 120.129 120.129 114.243 5.886 RESID 16 (Q): HA 4.416 4.416 4.457 -0.041 RESID 16 (Q): C 177.337 177.337 176.052 1.285 RESID 16 (Q): CA 58.256 58.256 56.849 1.407 RESID 16 (Q): CB 28.784 28.784 28.367 0.417 RESID 16 (Q): H 8.481 8.481 8.232 0.249 RESID 17 (S): N 115.051 115.051 116.636 -1.585 RESID 17 (S): HA 4.505 4.505 4.632 -0.127 RESID 17 (S): C 175.596 175.596 175.155 0.441 RESID 17 (S): CA 60.767 60.767 59.750 1.017 RESID 17 (S): CB 63.325 63.325 64.468 -1.143 RESID 17 (S): H 8.380 8.380 8.328 0.052 RESID 18 (E): N 120.901 120.901 122.574 -1.673 RESID 18 (E): HA 4.459 4.459 4.153 0.306 RESID 18 (E): C 177.867 177.867 177.962 -0.095 RESID 18 (E): CA 58.223 58.223 59.484 -1.261 RESID 18 (E): CB 28.065 28.065 29.255 -1.190 RESID 18 (E): H 8.233 8.233 8.284 -0.051 RESID 19 (C): N 118.899 118.899 116.055 2.844 RESID 19 (C): HA 4.476 4.476 4.666 -0.190 RESID 19 (C): C 175.896 175.896 175.379 0.517 RESID 19 (C): CA 61.262 61.262 60.321 0.941 RESID 19 (C): CB 27.059 27.059 29.351 -2.292 RESID 19 (C): H 8.245 8.245 7.843 0.402 RESID 20 (E): N 120.324 120.324 119.867 0.457 RESID 20 (E): HA 4.327 4.327 4.261 0.066 RESID 20 (E): C 177.163 177.163 178.104 -0.941 RESID 20 (E): CA 58.372 58.372 58.422 -0.050 RESID 20 (E): CB 28.044 28.044 29.658 -1.614 RESID 20 (E): H 8.299 8.299 8.079 0.220 RESID 21 (Y): N 118.601 118.601 121.657 -3.056 RESID 21 (Y): HA 4.605 4.605 4.467 0.138 RESID 21 (Y): C 177.166 177.166 176.928 0.238 RESID 21 (Y): CA 60.406 60.406 62.489 -2.083 RESID 21 (Y): CB 38.478 38.478 38.590 -0.112 RESID 21 (Y): H 8.165 8.165 8.842 -0.677 RESID 22 (T): N 112.362 112.362 111.818 0.544 RESID 22 (T): HA 4.203 4.203 3.956 0.247 RESID 22 (T): C 176.226 176.226 175.160 1.066 RESID 22 (T): CA 64.825 64.825 64.365 0.460 RESID 22 (T): CB 69.471 69.471 68.129 1.342 RESID 22 (T): H 8.063 8.063 8.515 -0.452 RESID 23 (D): N 121.414 121.414 121.046 0.368 RESID 23 (D): HA 4.743 4.743 4.620 0.123 RESID 23 (D): C 176.664 176.664 177.703 -1.039 RESID 23 (D): CA 55.159 55.159 56.718 -1.559 RESID 23 (D): CB 37.475 37.475 41.255 -3.780 RESID 23 (D): H 8.355 8.355 7.297 1.058 RESID 24 (W): N 121.858 121.858 123.235 -1.377 RESID 24 (W): HA 4.640 4.640 4.072 0.568 RESID 24 (W): C 178.311 178.311 177.440 0.871 RESID 24 (W): CA 59.644 59.644 61.006 -1.362 RESID 24 (W): CB 28.743 28.743 29.220 -0.477 RESID 24 (W): H 8.363 8.363 8.766 -0.403 RESID 25 (K): N 120.099 120.099 117.027 3.072 RESID 25 (K): HA 4.076 4.076 2.600 1.476 RESID 25 (K): C 177.946 177.946 177.937 0.009 RESID 25 (K): CA 58.134 58.134 58.284 -0.150 RESID 25 (K): CB 32.270 32.270 31.552 0.718 RESID 25 (K): H 8.291 8.291 7.175 1.116 RESID 26 (S): N 113.558 113.558 112.787 0.771 RESID 26 (S): HA 4.541 4.541 4.435 0.106 RESID 26 (S): C 175.212 175.212 175.642 -0.430 RESID 26 (S): CA 59.813 59.813 60.037 -0.224 RESID 26 (S): CB 63.672 63.672 64.473 -0.801 RESID 26 (S): H 8.088 8.088 7.969 0.119 RESID 27 (S): N 116.456 116.456 118.084 -1.628 RESID 27 (S): HA 4.534 4.534 4.543 -0.009 RESID 27 (S): C 175.216 175.216 175.431 -0.215 RESID 27 (S): CA 60.042 60.042 59.242 0.800 RESID 27 (S): CB 63.782 63.782 63.111 0.671 RESID 27 (S): H 8.025 8.025 8.432 -0.407 RESID 28 (G): N 108.769 108.769 108.432 0.337 RESID 28 (G): C 174.198 174.198 173.970 0.228 RESID 28 (G): CA 45.875 45.875 44.708 1.167 RESID 28 (G): H 8.051 8.051 7.666 0.385 RESID 29 (A): N 121.719 121.719 122.909 -1.190 RESID 29 (A): HA 4.411 4.411 4.501 -0.090 RESID 29 (A): C 177.554 177.554 176.764 0.790 RESID 29 (A): CA 53.085 53.085 52.373 0.712 RESID 29 (A): CB 18.774 18.774 18.177 0.597 RESID 29 (A): H 7.749 7.749 7.706 0.043 RESID 30 (L): N 118.220 118.220 112.814 5.406 RESID 30 (L): HA 4.546 4.546 4.598 -0.052 RESID 30 (L): C 176.978 176.978 177.382 -0.404 RESID 30 (L): CA 55.667 55.667 55.963 -0.296 RESID 30 (L): CB 42.756 42.756 42.304 0.452 RESID 30 (L): H 7.660 7.660 7.571 0.089 RESID 31 (I): N 118.934 118.934 121.023 -2.089 RESID 31 (I): HA 4.385 4.385 4.206 0.179 RESID 31 (I): C 175.025 175.025 174.991 0.034 RESID 31 (I): CA 62.676 62.676 66.241 -3.565 RESID 31 (I): CB 37.571 37.571 35.408 2.163 RESID 31 (I): H 7.446 7.446 7.805 -0.359 RESID 32 (P): HA 4.479 4.479 4.352 0.127 RESID 32 (P): C 177.601 177.601 178.341 -0.740 RESID 32 (P): CA 65.320 65.320 65.938 -0.618 RESID 32 (P): CB 31.235 31.235 30.823 0.412 RESID 33 (A): N 118.822 118.822 121.887 -3.065 RESID 33 (A): HA 4.367 4.367 4.128 0.239 RESID 33 (A): C 179.269 179.269 180.006 -0.737 RESID 33 (A): CA 54.817 54.817 55.077 -0.260 RESID 33 (A): CB 17.892 17.892 18.275 -0.383 RESID 33 (A): H 7.293 7.293 8.207 -0.914 RESID 34 (I): N 116.953 116.953 119.023 -2.070 RESID 34 (I): HA 4.090 4.090 3.649 0.441 RESID 34 (I): C 177.061 177.061 178.325 -1.264 RESID 34 (I): CA 63.985 63.985 65.038 -1.053 RESID 34 (I): CB 38.119 38.119 37.090 1.029 RESID 34 (I): H 7.766 7.766 7.827 -0.061 RESID 35 (Y): N 118.432 118.432 119.578 -1.146 RESID 35 (Y): HA 4.368 4.368 4.035 0.333 RESID 35 (Y): C 178.052 178.052 178.400 -0.348 RESID 35 (Y): CA 61.122 61.122 62.508 -1.385 RESID 35 (Y): CB 37.936 37.936 38.278 -0.342 RESID 35 (Y): H 7.988 7.988 7.765 0.223 RESID 36 (M): N 117.042 117.042 117.541 -0.499 RESID 36 (M): HA 4.534 4.534 4.161 0.373 RESID 36 (M): C 177.734 177.734 178.550 -0.816 RESID 36 (M): CA 58.272 58.272 57.918 0.354 RESID 36 (M): CB 31.979 31.979 31.990 -0.011 RESID 36 (M): H 7.934 7.934 8.753 -0.819 RESID 37 (L): N 120.539 120.539 119.571 0.968 RESID 37 (L): HA 4.343 4.343 4.123 0.220 RESID 37 (L): C 178.746 178.746 178.469 0.277 RESID 37 (L): CA 58.712 58.712 58.109 0.603 RESID 37 (L): CB 42.038 42.038 41.863 0.175 RESID 37 (L): H 8.013 8.013 8.524 -0.511 RESID 38 (V): N 117.729 117.729 115.715 2.014 RESID 38 (V): HA 3.777 3.777 3.981 -0.204 RESID 38 (V): C 179.009 179.009 176.531 2.478 RESID 38 (V): CA 67.199 67.199 64.440 2.759 RESID 38 (V): CB 31.665 31.665 31.771 -0.106 RESID 38 (V): H 8.360 8.360 8.003 0.357 RESID 39 (F): N 120.549 120.549 122.293 -1.744 RESID 39 (F): HA 4.425 4.425 4.498 -0.073 RESID 39 (F): C 179.129 179.129 177.238 1.891 RESID 39 (F): CA 61.522 61.522 61.333 0.189 RESID 39 (F): CB 39.103 39.103 41.143 -2.040 RESID 39 (F): H 8.225 8.225 8.231 -0.006 RESID 40 (L): N 122.778 122.778 118.297 4.481 RESID 40 (L): HA 4.167 4.167 4.265 -0.098 RESID 40 (L): C 180.673 180.673 177.554 3.119 RESID 40 (L): CA 58.638 58.638 57.799 0.839 RESID 40 (L): CB 42.164 42.164 41.690 0.474 RESID 40 (L): H 8.874 8.874 8.439 0.435 RESID 41 (L): N 122.144 122.144 114.175 7.969 RESID 41 (L): HA 4.236 4.236 4.650 -0.414 RESID 41 (L): C 180.709 180.709 177.997 2.712 RESID 41 (L): CA 58.470 58.470 54.513 3.957 RESID 41 (L): CB 41.778 41.778 41.593 0.185 RESID 41 (L): H 9.193 9.193 7.465 1.728 RESID 42 (G): N 107.124 107.124 105.167 1.957 RESID 42 (G): C 176.537 176.537 174.519 2.018 RESID 42 (G): CA 46.733 46.733 45.213 1.520 RESID 42 (G): H 8.755 8.755 8.194 0.561 RESID 43 (T): N 113.411 113.411 112.741 0.670 RESID 43 (T): HA 4.299 4.299 4.380 -0.081 RESID 43 (T): C 176.797 176.797 174.179 2.618 RESID 43 (T): CA 64.990 64.990 61.837 3.153 RESID 43 (T): CB 69.731 69.731 69.222 0.509 RESID 43 (T): H 8.179 8.179 7.382 0.797 RESID 44 (T): N 114.667 114.667 115.578 -0.911 RESID 44 (T): HA 4.366 4.366 4.413 -0.047 RESID 44 (T): C 176.375 176.375 174.854 1.521 RESID 44 (T): CA 64.833 64.833 63.266 1.567 RESID 44 (T): CB 69.988 69.988 69.338 0.650 RESID 44 (T): H 8.026 8.026 7.742 0.284 RESID 45 (G): N 109.336 109.336 109.074 0.262 RESID 45 (G): C 174.924 174.924 174.231 0.693 RESID 45 (G): CA 46.727 46.727 45.345 1.382 RESID 45 (G): H 8.261 8.261 8.305 -0.044 RESID 46 (N): N 117.547 117.547 117.709 -0.162 RESID 46 (N): HA 4.739 4.739 4.736 0.003 RESID 46 (N): C 176.815 176.815 176.431 0.384 RESID 46 (N): CA 55.350 55.350 53.914 1.436 RESID 46 (N): CB 38.493 38.493 39.662 -1.169 RESID 46 (N): H 8.083 8.083 7.616 0.467 RESID 47 (G): N 106.960 106.960 110.999 -4.039 RESID 47 (G): C 175.001 175.001 176.281 -1.280 RESID 47 (G): CA 46.987 46.987 47.064 -0.077 RESID 47 (G): H 8.318 8.318 8.511 -0.193 RESID 48 (L): N 120.991 120.991 121.500 -0.509 RESID 48 (L): HA 4.489 4.489 4.074 0.415 RESID 48 (L): C 180.375 180.375 178.715 1.660 RESID 48 (L): CA 58.248 58.248 58.021 0.227 RESID 48 (L): CB 42.047 42.047 41.562 0.485 RESID 48 (L): H 7.999 7.999 8.007 -0.008 RESID 49 (V): N 121.040 121.040 117.784 3.256 RESID 49 (V): HA 3.833 3.833 3.720 0.113 RESID 49 (V): C 178.016 178.016 178.495 -0.479 RESID 49 (V): CA 67.217 67.217 66.618 0.599 RESID 49 (V): CB 31.940 31.940 31.283 0.657 RESID 49 (V): H 7.989 7.989 7.874 0.115 RESID 50 (L): N 119.986 119.986 118.721 1.265 RESID 50 (L): HA 4.197 4.197 3.961 0.236 RESID 50 (L): C 178.823 178.823 179.488 -0.665 RESID 50 (L): CA 58.690 58.690 57.681 1.009 RESID 50 (L): CB 41.665 41.665 40.969 0.696 RESID 50 (L): H 7.926 7.926 8.008 -0.082 RESID 51 (W): N 117.842 117.842 121.000 -3.158 RESID 51 (W): HA 4.687 4.687 4.400 0.287 RESID 51 (W): C 178.729 178.729 177.344 1.385 RESID 51 (W): CA 60.380 60.380 60.499 -0.119 RESID 51 (W): CB 29.541 29.541 30.045 -0.504 RESID 51 (W): H 8.525 8.525 8.411 0.114 RESID 52 (T): N 114.722 114.722 115.911 -1.189 RESID 52 (T): HA 4.007 4.007 3.844 0.163 RESID 52 (T): C 176.228 176.228 176.706 -0.478 RESID 52 (T): CA 67.517 67.517 67.092 0.425 RESID 52 (T): CB 69.051 69.051 69.303 -0.252 RESID 52 (T): H 8.248 8.248 8.405 -0.157 RESID 53 (V): N 123.008 123.008 121.252 1.756 RESID 53 (V): HA 3.748 3.748 3.773 -0.025 RESID 53 (V): C 178.474 178.474 177.503 0.971 RESID 53 (V): CA 67.455 67.455 66.652 0.803 RESID 53 (V): CB 31.840 31.840 31.438 0.402 RESID 53 (V): H 8.634 8.634 8.742 -0.108 RESID 54 (F): N 119.554 119.554 117.421 2.133 RESID 54 (F): HA 4.410 4.410 4.152 0.258 RESID 54 (F): C 179.173 179.173 177.347 1.826 RESID 54 (F): CA 61.087 61.087 61.092 -0.005 RESID 54 (F): CB 38.790 38.790 38.110 0.680 RESID 54 (F): H 8.860 8.860 7.935 0.925 RESID 55 (R): N 118.355 118.355 116.562 1.793 RESID 55 (R): HA 4.120 4.120 4.241 -0.121 RESID 55 (R): C 178.719 178.719 177.509 1.210 RESID 55 (R): CA 58.976 58.976 57.590 1.387 RESID 55 (R): CB 30.078 30.078 30.723 -0.645 RESID 55 (R): H 8.296 8.296 7.500 0.796 RESID 56 (K): N 119.698 119.698 119.088 0.610 RESID 56 (K): HA 4.293 4.293 4.277 0.016 RESID 56 (K): C 178.742 178.742 177.794 0.948 RESID 56 (K): CA 59.051 59.051 58.464 0.587 RESID 56 (K): CB 32.771 32.771 32.970 -0.199 RESID 56 (K): H 8.377 8.377 8.098 0.279 RESID 57 (K): N 119.104 119.104 119.429 -0.325 RESID 57 (K): HA 4.345 4.345 4.501 -0.156 RESID 57 (K): C 178.311 178.311 177.234 1.077 RESID 57 (K): CA 58.132 58.132 56.875 1.257 RESID 57 (K): CB 32.690 32.690 33.753 -1.063 RESID 57 (K): H 8.610 8.610 8.448 0.162 RESID 58 (G): N 106.684 106.684 106.304 0.380 RESID 58 (G): C 174.451 174.451 174.981 -0.530 RESID 58 (G): CA 45.913 45.913 46.113 -0.200 RESID 58 (G): H 8.154 8.154 7.767 0.387 RESID 59 (H): N 116.995 116.995 118.202 -1.207 RESID 59 (H): HA 4.775 4.775 4.246 0.529 RESID 59 (H): C 174.529 174.529 174.930 -0.401 RESID 59 (H): CA 56.140 56.140 57.146 -1.006 RESID 59 (H): CB 28.627 28.627 29.643 -1.016 RESID 59 (H): H 8.106 8.106 7.732 0.374 RESID 60 (H): N 117.887 117.887 117.914 -0.027 RESID 60 (H): HA 4.846 4.846 4.379 0.467 RESID 60 (H): C 174.247 174.247 174.052 0.195 RESID 60 (H): CA 55.907 55.907 55.061 0.846 RESID 60 (H): CB 29.050 29.050 30.260 -1.210 RESID 60 (H): H 8.425 8.425 7.284 1.141 RESID 61 (H): N 118.329 118.329 128.987 -10.658 RESID 61 (H): HA 4.873 4.873 4.754 0.119 RESID 61 (H): C 174.139 174.139 174.221 -0.082 RESID 61 (H): CA 55.794 55.794 54.731 1.063 RESID 61 (H): CB 29.270 29.270 28.166 1.104 RESID 61 (H): H 8.573 8.573 8.628 -0.055 RESID 62 (H): N 118.968 118.968 118.699 0.269 RESID 62 (H): HA 4.875 4.875 3.865 1.010 RESID 62 (H): C 173.827 173.827 175.042 -1.215 RESID 62 (H): CA 55.768 55.768 56.699 -0.930 RESID 62 (H): CB 29.268 29.268 27.352 1.916 RESID 62 (H): H 8.662 8.662 7.234 1.428 RESID 63 (H): N 118.949 118.949 119.578 -0.629 RESID 63 (H): HA 4.850 4.850 4.047 0.803 RESID 63 (H): C 173.433 173.433 174.961 -1.528 RESID 63 (H): CA 55.789 55.789 56.896 -1.107 RESID 63 (H): CB 29.462 29.462 29.256 0.206 RESID 63 (H): H 8.518 8.518 9.058 -0.540 N HA C CA CB H RESID 3 (E): 0.038 0.138 -0.685 -0.711 -0.894 -0.084 RESID 4 (G): 0.598 ----- -0.306 0.735 ----- 0.289 RESID 5 (G): -4.601 ----- 0.498 -0.195 ----- 0.013 RESID 6 (D): -1.583 0.876 -0.182 -0.048 -3.029 -0.086 RESID 7 (F): 2.240 0.608 0.176 0.688 2.358 -0.278 RESID 8 (D): -0.752 0.045 -0.247 0.666 -3.714 0.032 RESID 9 (N): 0.614 0.326 -0.538 -0.325 -0.225 0.274 RESID 10 (Y): 1.934 0.428 0.595 -0.617 -0.214 -0.576 RESID 11 (Y): -0.538 0.554 1.973 -0.669 0.999 0.141 RESID 12 (G): 3.785 ----- 1.128 0.911 ----- 0.014 RESID 13 (A): 1.906 -0.144 1.315 0.858 -1.121 0.137 RESID 14 (D): -3.036 0.309 -2.263 -1.939 -3.020 -0.009 RESID 15 (N): 0.873 0.267 -0.082 -1.084 0.124 -0.072 RESID 16 (Q): 5.886 -0.041 1.285 1.407 0.417 0.249 RESID 17 (S): -1.585 -0.127 0.441 1.017 -1.143 0.052 RESID 18 (E): -1.673 0.306 -0.095 -1.261 -1.190 -0.051 RESID 19 (C): 2.844 -0.190 0.517 0.941 -2.292 0.402 RESID 20 (E): 0.457 0.066 -0.941 -0.050 -1.614 0.220 RESID 21 (Y): -3.056 0.138 0.238 -2.083 -0.112 -0.677 RESID 22 (T): 0.544 0.247 1.066 0.460 1.342 -0.452 RESID 23 (D): 0.368 0.123 -1.039 -1.559 -3.780 1.058 RESID 24 (W): -1.377 0.568 0.871 -1.362 -0.477 -0.403 RESID 25 (K): 3.072 1.476 0.009 -0.150 0.718 1.116 RESID 26 (S): 0.771 0.106 -0.430 -0.224 -0.801 0.119 RESID 27 (S): -1.628 -0.009 -0.215 0.800 0.671 -0.407 RESID 28 (G): 0.337 ----- 0.228 1.167 ----- 0.385 RESID 29 (A): -1.190 -0.090 0.790 0.712 0.597 0.043 RESID 30 (L): 5.406 -0.052 -0.404 -0.296 0.452 0.089 RESID 31 (I): -2.089 0.179 0.034 -3.565 2.163 -0.359 RESID 32 (P): ----- 0.127 -0.740 -0.618 0.412 ----- RESID 33 (A): -3.065 0.239 -0.737 -0.260 -0.383 -0.914 RESID 34 (I): -2.070 0.441 -1.264 -1.053 1.029 -0.061 RESID 35 (Y): -1.146 0.333 -0.348 -1.385 -0.342 0.223 RESID 36 (M): -0.499 0.373 -0.816 0.354 -0.011 -0.819 RESID 37 (L): 0.968 0.220 0.277 0.603 0.175 -0.511 RESID 38 (V): 2.014 -0.204 2.478 2.759 -0.106 0.357 RESID 39 (F): -1.744 -0.073 1.891 0.189 -2.040 -0.006 RESID 40 (L): 4.481 -0.098 3.119 0.839 0.474 0.435 RESID 41 (L): 7.969 -0.414 2.712 3.957 0.185 1.728 RESID 42 (G): 1.957 ----- 2.018 1.520 ----- 0.561 RESID 43 (T): 0.670 -0.081 2.618 3.153 0.509 0.797 RESID 44 (T): -0.911 -0.047 1.521 1.567 0.650 0.284 RESID 45 (G): 0.262 ----- 0.693 1.382 ----- -0.044 RESID 46 (N): -0.162 0.003 0.384 1.436 -1.169 0.467 RESID 47 (G): -4.039 ----- -1.280 -0.077 ----- -0.193 RESID 48 (L): -0.509 0.415 1.660 0.227 0.485 -0.008 RESID 49 (V): 3.256 0.113 -0.479 0.599 0.657 0.115 RESID 50 (L): 1.265 0.236 -0.665 1.009 0.696 -0.082 RESID 51 (W): -3.158 0.287 1.385 -0.119 -0.504 0.114 RESID 52 (T): -1.189 0.163 -0.478 0.425 -0.252 -0.157 RESID 53 (V): 1.756 -0.025 0.971 0.803 0.402 -0.108 RESID 54 (F): 2.133 0.258 1.826 -0.005 0.680 0.925 RESID 55 (R): 1.793 -0.121 1.210 1.387 -0.645 0.796 RESID 56 (K): 0.610 0.016 0.948 0.587 -0.199 0.279 RESID 57 (K): -0.325 -0.156 1.077 1.257 -1.063 0.162 RESID 58 (G): 0.380 ----- -0.530 -0.200 ----- 0.387 RESID 59 (H): -1.207 0.529 -0.401 -1.006 -1.016 0.374 RESID 60 (H): -0.027 0.467 0.195 0.846 -1.210 1.141 RESID 61 (H): -10.658 0.119 -0.082 1.063 1.104 -0.055 RESID 62 (H): 0.269 1.010 -1.215 -0.930 1.916 1.428 RESID 63 (H): -0.629 0.803 -1.528 -1.107 0.206 -0.540 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 61 Average Difference: -0.121 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 66 Average Difference: -0.203 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 62 Average Difference: -0.326 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 62 Average Difference: -0.189 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 54 Average Difference: 0.269 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 61 Average Difference: -0.137 +/- 0.507 ppm