For BMRB entry 17716: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 126.122 -8.832 RESID 2 (D): CA 55.038 55.038 54.055 0.983 RESID 2 (D): H 8.582 8.582 8.337 0.245 RESID 3 (M): N 117.021 117.021 120.194 -3.173 RESID 3 (M): CA 58.045 58.045 57.787 0.258 RESID 3 (M): H 8.539 8.539 8.060 0.479 RESID 4 (S): N 121.274 121.274 114.680 6.594 RESID 4 (S): C 176.458 176.458 174.383 2.075 RESID 4 (S): CA 59.826 59.826 59.790 0.036 RESID 4 (S): H 8.699 8.699 8.166 0.533 RESID 5 (N): N 115.377 115.377 117.015 -1.638 RESID 5 (N): CA 53.214 53.214 53.678 -0.464 RESID 5 (N): H 8.125 8.125 8.140 -0.015 RESID 6 (V): N 121.274 121.274 120.092 1.182 RESID 6 (V): C 175.755 175.755 174.590 1.165 RESID 6 (V): CA 63.534 63.534 63.611 -0.077 RESID 6 (V): H 7.572 7.572 7.473 0.099 RESID 7 (V): N 125.259 125.259 120.395 4.864 RESID 7 (V): HA 4.296 4.296 4.413 -0.117 RESID 7 (V): C 175.602 175.602 174.104 1.498 RESID 7 (V): CA 63.725 63.725 60.340 3.385 RESID 7 (V): CB 32.784 32.784 34.056 -1.272 RESID 7 (V): H 8.572 8.572 7.755 0.817 RESID 8 (K): N 121.875 121.875 123.640 -1.765 RESID 8 (K): HA 4.338 4.338 4.612 -0.274 RESID 8 (K): C 172.743 172.743 175.055 -2.312 RESID 8 (K): CA 55.507 55.507 55.629 -0.122 RESID 8 (K): CB 36.176 36.176 33.692 2.484 RESID 8 (K): H 7.437 7.437 8.707 -1.270 RESID 9 (T): N 121.187 121.187 115.374 5.813 RESID 9 (T): HA 5.106 5.106 5.054 0.052 RESID 9 (T): C 173.660 173.660 173.304 0.356 RESID 9 (T): CA 61.928 61.928 60.662 1.266 RESID 9 (T): CB 71.703 71.703 71.722 -0.019 RESID 9 (T): H 8.041 8.041 7.886 0.155 RESID 10 (Y): N 123.795 123.795 120.893 2.902 RESID 10 (Y): HA 4.786 4.786 4.684 0.102 RESID 10 (Y): C 174.684 174.684 175.099 -0.415 RESID 10 (Y): CA 56.348 56.348 56.336 0.012 RESID 10 (Y): CB 40.274 40.274 39.906 0.368 RESID 10 (Y): H 9.078 9.078 8.006 1.072 RESID 11 (D): N 123.002 123.002 125.659 -2.657 RESID 11 (D): HA 4.755 4.755 4.447 0.308 RESID 11 (D): C 176.137 176.137 175.417 0.720 RESID 11 (D): CA 54.666 54.666 55.666 -1.000 RESID 11 (D): CB 41.695 41.695 40.480 1.214 RESID 11 (D): H 8.814 8.814 8.633 0.181 RESID 12 (L): N 121.896 121.896 124.389 -2.493 RESID 12 (L): HA 4.807 4.807 4.427 0.380 RESID 12 (L): C 179.072 179.072 178.370 0.702 RESID 12 (L): CA 53.940 53.940 55.444 -1.504 RESID 12 (L): CB 40.984 40.984 42.647 -1.663 RESID 12 (L): H 8.606 8.606 8.027 0.579 RESID 13 (Q): N 119.615 119.615 124.613 -4.998 RESID 13 (Q): HA 3.977 3.977 4.098 -0.121 RESID 13 (Q): C 175.923 175.923 176.555 -0.632 RESID 13 (Q): CA 58.488 58.488 58.428 0.059 RESID 13 (Q): CB 28.270 28.270 28.815 -0.545 RESID 13 (Q): H 8.360 8.360 8.964 -0.604 RESID 14 (D): N 115.289 115.289 117.460 -2.171 RESID 14 (D): HA 4.487 4.487 4.733 -0.246 RESID 14 (D): C 177.161 177.161 176.815 0.346 RESID 14 (D): CA 53.405 53.405 54.113 -0.708 RESID 14 (D): CB 39.879 39.879 40.775 -0.896 RESID 14 (D): H 7.843 7.843 8.195 -0.352 RESID 15 (G): N 107.917 107.917 107.480 0.437 RESID 15 (G): C 174.333 174.333 173.837 0.496 RESID 15 (G): CA 45.188 45.188 45.630 -0.442 RESID 15 (G): H 7.799 7.799 8.076 -0.277 RESID 16 (S): N 116.054 116.054 115.349 0.705 RESID 16 (S): HA 4.405 4.405 4.593 -0.188 RESID 16 (S): C 172.146 172.146 173.195 -1.049 RESID 16 (S): CA 58.450 58.450 58.297 0.153 RESID 16 (S): CB 64.517 64.517 64.471 0.046 RESID 16 (S): H 7.927 7.927 7.753 0.174 RESID 17 (K): N 117.434 117.434 119.328 -1.894 RESID 17 (K): HA 5.183 5.183 4.833 0.350 RESID 17 (K): C 175.724 175.724 175.349 0.375 RESID 17 (K): CA 55.049 55.049 55.608 -0.559 RESID 17 (K): CB 37.668 37.668 36.423 1.245 RESID 17 (K): H 9.127 9.127 7.730 1.397 RESID 18 (V): N 117.543 117.543 122.459 -4.916 RESID 18 (V): HA 5.015 5.015 4.844 0.171 RESID 18 (V): C 183.445 183.445 175.425 8.020 RESID 18 (V): CA 58.679 58.679 60.918 -2.239 RESID 18 (V): CB 34.509 34.509 32.777 1.732 RESID 18 (V): H 8.580 8.580 8.233 0.347 RESID 19 (H): N 128.371 128.371 122.094 6.277 RESID 19 (H): HA 5.006 5.006 4.984 0.022 RESID 19 (H): C 174.302 174.302 173.222 1.080 RESID 19 (H): CA 54.590 54.590 54.505 0.085 RESID 19 (H): CB 33.087 33.087 32.474 0.613 RESID 19 (H): H 8.901 8.901 8.932 -0.031 RESID 20 (V): N 123.150 123.150 123.125 0.025 RESID 20 (V): HA 4.446 4.446 4.409 0.037 RESID 20 (V): C 176.045 176.045 173.668 2.377 RESID 20 (V): CA 61.508 61.508 60.143 1.365 RESID 20 (V): CB 32.614 32.614 33.133 -0.519 RESID 20 (V): H 9.351 9.351 7.780 1.571 RESID 21 (F): N 124.942 124.942 124.864 0.078 RESID 21 (F): HA 4.886 4.886 4.494 0.392 RESID 21 (F): C 178.613 178.613 177.858 0.755 RESID 21 (F): CA 58.718 58.718 57.863 0.855 RESID 21 (F): CB 40.669 40.669 39.643 1.026 RESID 21 (F): H 9.324 9.324 8.610 0.714 RESID 22 (K): N 122.104 122.104 120.391 1.713 RESID 22 (K): HA 3.939 3.939 4.213 -0.274 RESID 22 (K): C 175.969 175.969 176.565 -0.596 RESID 22 (K): CA 59.864 59.864 58.164 1.700 RESID 22 (K): CB 32.614 32.614 31.531 1.083 RESID 22 (K): H 8.411 8.411 8.818 -0.407 RESID 23 (D): N 114.797 114.797 117.011 -2.214 RESID 23 (D): HA 4.489 4.489 4.615 -0.127 RESID 23 (D): C 176.794 176.794 176.686 0.108 RESID 23 (D): CA 53.405 53.405 54.182 -0.777 RESID 23 (D): CB 39.642 39.642 40.026 -0.384 RESID 23 (D): H 8.006 8.006 8.304 -0.298 RESID 24 (G): N 109.105 109.105 107.117 1.988 RESID 24 (G): C 173.844 173.844 174.246 -0.402 RESID 24 (G): CA 44.996 44.996 45.586 -0.590 RESID 24 (G): H 8.346 8.346 7.493 0.853 RESID 25 (K): N 117.557 117.557 120.753 -3.196 RESID 25 (K): HA 4.354 4.354 4.293 0.061 RESID 25 (K): C 175.862 175.862 176.314 -0.452 RESID 25 (K): CA 56.178 56.178 56.595 -0.417 RESID 25 (K): CB 33.640 33.640 33.060 0.580 RESID 25 (K): H 7.584 7.584 7.953 -0.369 RESID 26 (M): N 116.628 116.628 119.930 -3.302 RESID 26 (M): HA 5.995 5.995 4.455 1.540 RESID 26 (M): C 175.724 175.724 176.345 -0.621 RESID 26 (M): CA 55.469 55.469 56.474 -1.005 RESID 26 (M): CB 36.562 36.562 33.939 2.623 RESID 26 (M): H 8.599 8.599 8.560 0.039 RESID 27 (G): N 104.570 104.570 105.797 -1.227 RESID 27 (G): C 183.552 183.552 172.806 10.746 RESID 27 (G): CA 44.461 44.461 44.983 -0.522 RESID 27 (G): H 9.063 9.063 8.289 0.774 RESID 28 (M): N 119.860 119.860 125.098 -5.238 RESID 28 (M): HA 5.302 5.302 4.570 0.732 RESID 28 (M): C 173.431 173.431 174.307 -0.876 RESID 28 (M): CA 52.106 52.106 54.340 -2.234 RESID 28 (M): CB 31.508 31.508 32.432 -0.924 RESID 28 (M): H 8.751 8.751 9.005 -0.254 RESID 29 (E): N 123.440 123.440 126.045 -2.605 RESID 29 (E): HA 5.007 5.007 4.568 0.439 RESID 29 (E): C 175.479 175.479 175.314 0.165 RESID 29 (E): CA 54.099 54.099 54.302 -0.203 RESID 29 (E): CB 34.430 34.430 31.447 2.983 RESID 29 (E): H 8.904 8.904 8.064 0.840 RESID 30 (N): N 123.219 123.219 126.216 -2.997 RESID 30 (N): HA 4.623 4.623 4.655 -0.032 RESID 30 (N): C 176.886 176.886 176.532 0.354 RESID 30 (N): CA 51.418 51.418 52.576 -1.158 RESID 30 (N): CB 39.168 39.168 39.461 -0.293 RESID 30 (N): H 9.339 9.339 8.107 1.232 RESID 31 (K): N 116.491 116.491 121.515 -5.024 RESID 31 (K): HA 3.942 3.942 4.133 -0.191 RESID 31 (K): C 175.663 175.663 176.059 -0.396 RESID 31 (K): CA 58.106 58.106 58.109 -0.003 RESID 31 (K): CB 31.429 31.429 30.891 0.538 RESID 31 (K): H 8.512 8.512 8.632 -0.120 RESID 32 (F): N 117.885 117.885 119.883 -1.998 RESID 32 (F): HA 4.755 4.755 4.435 0.320 RESID 32 (F): C 176.060 176.060 175.612 0.448 RESID 32 (F): CA 56.577 56.577 57.907 -1.330 RESID 32 (F): CB 38.852 38.852 39.381 -0.529 RESID 32 (F): H 7.507 7.507 7.839 -0.332 RESID 33 (G): N 108.245 108.245 107.485 0.760 RESID 33 (G): C 173.828 173.828 173.898 -0.070 RESID 33 (G): CA 45.646 45.646 45.324 0.322 RESID 33 (G): H 8.062 8.062 7.888 0.174 RESID 34 (K): N 117.724 117.724 120.901 -3.177 RESID 34 (K): HA 4.642 4.642 4.719 -0.077 RESID 34 (K): C 175.862 175.862 175.590 0.272 RESID 34 (K): CA 53.061 53.061 54.643 -1.582 RESID 34 (K): CB 34.193 34.193 35.780 -1.587 RESID 34 (K): H 7.561 7.561 8.857 -1.296 RESID 35 (S): N 117.079 117.079 120.845 -3.766 RESID 35 (S): HA 5.001 5.001 4.592 0.409 RESID 35 (S): C 174.210 174.210 175.028 -0.818 RESID 35 (S): CA 57.953 57.953 58.690 -0.737 RESID 35 (S): CB 64.043 64.043 63.582 0.461 RESID 35 (S): H 8.588 8.588 8.716 -0.128 RESID 36 (M): N 117.966 117.966 125.027 -7.061 RESID 36 (M): HA 4.765 4.765 4.423 0.342 RESID 36 (M): C 173.461 173.461 175.490 -2.029 RESID 36 (M): CA 54.055 54.055 54.600 -0.545 RESID 36 (M): CB 36.009 36.009 33.659 2.350 RESID 36 (M): H 8.044 8.044 8.178 -0.134 RESID 37 (N): N 122.101 122.101 124.614 -2.513 RESID 37 (N): HA 4.695 4.695 4.519 0.176 RESID 37 (N): C 175.770 175.770 174.699 1.071 RESID 37 (N): CA 54.017 54.017 53.535 0.482 RESID 37 (N): CB 40.984 40.984 38.804 2.180 RESID 37 (N): H 8.753 8.753 8.703 0.050 RESID 38 (M): N 122.627 122.627 127.357 -4.730 RESID 38 (M): HA 4.623 4.623 4.940 -0.317 RESID 38 (M): CA 54.093 54.093 52.213 1.880 RESID 38 (M): CB 38.708 38.708 35.111 3.598 RESID 38 (M): H 8.133 8.133 8.049 0.084 RESID 39 (P): HA 4.280 4.280 4.673 -0.393 RESID 39 (P): C 175.831 175.831 176.507 -0.676 RESID 39 (P): CA 62.654 62.654 62.234 0.420 RESID 39 (P): CB 32.456 32.456 32.701 -0.245 RESID 40 (E): N 120.437 120.437 121.332 -0.895 RESID 40 (E): HA 3.696 3.696 4.286 -0.590 RESID 40 (E): C 177.757 177.757 177.059 0.698 RESID 40 (E): CA 57.800 57.800 57.021 0.779 RESID 40 (E): CB 30.008 30.008 29.390 0.618 RESID 40 (E): H 8.322 8.322 8.665 -0.344 RESID 41 (G): N 112.092 112.092 115.208 -3.116 RESID 41 (G): C 173.935 173.935 174.645 -0.710 RESID 41 (G): CA 44.805 44.805 44.953 -0.148 RESID 41 (G): H 9.188 9.188 8.577 0.611 RESID 42 (K): N 120.325 120.325 123.432 -3.107 RESID 42 (K): HA 4.248 4.248 4.350 -0.102 RESID 42 (K): C 175.755 175.755 176.302 -0.547 RESID 42 (K): CA 55.698 55.698 55.470 0.228 RESID 42 (K): CB 32.851 32.851 31.319 1.532 RESID 42 (K): H 6.967 6.967 7.675 -0.708 RESID 43 (V): N 124.724 124.724 122.618 2.106 RESID 43 (V): HA 3.977 3.977 3.721 0.256 RESID 43 (V): C 175.770 175.770 175.929 -0.159 RESID 43 (V): CA 63.610 63.610 64.420 -0.810 RESID 43 (V): CB 31.982 31.982 31.296 0.686 RESID 43 (V): H 8.572 8.572 8.286 0.286 RESID 44 (M): N 127.278 127.278 127.171 0.107 RESID 44 (M): HA 4.545 4.545 4.806 -0.261 RESID 44 (M): C 173.522 173.522 175.167 -1.645 RESID 44 (M): CA 53.558 53.558 54.589 -1.031 RESID 44 (M): CB 34.351 34.351 34.808 -0.457 RESID 44 (M): H 8.963 8.963 8.572 0.391 RESID 45 (E): N 122.374 122.374 123.692 -1.318 RESID 45 (E): HA 5.109 5.109 5.306 -0.197 RESID 45 (E): C 176.320 176.320 177.093 -0.773 RESID 45 (E): CA 54.743 54.743 53.855 0.888 RESID 45 (E): CB 31.982 31.982 32.235 -0.253 RESID 45 (E): H 8.668 8.668 8.794 -0.126 RESID 46 (T): N 116.696 116.696 118.916 -2.220 RESID 46 (T): HA 4.757 4.757 4.724 0.033 RESID 46 (T): C 176.657 176.657 175.528 1.129 RESID 46 (T): CA 61.317 61.317 61.662 -0.345 RESID 46 (T): CB 70.203 70.203 70.626 -0.423 RESID 46 (T): H 9.083 9.083 8.576 0.507 RESID 47 (R): N 119.546 119.546 120.496 -0.950 RESID 47 (R): HA 4.016 4.016 4.110 -0.094 RESID 47 (R): C 176.519 176.519 176.747 -0.228 RESID 47 (R): CA 59.291 59.291 59.001 0.290 RESID 47 (R): CB 29.692 29.692 30.308 -0.616 RESID 47 (R): H 8.580 8.580 8.358 0.222 RESID 48 (D): N 114.579 114.579 115.654 -1.075 RESID 48 (D): HA 4.709 4.709 4.552 0.157 RESID 48 (D): C 176.519 176.519 176.550 -0.031 RESID 48 (D): CA 53.443 53.443 54.013 -0.570 RESID 48 (D): CB 40.432 40.432 40.165 0.267 RESID 48 (D): H 7.884 7.884 8.041 -0.157 RESID 49 (G): N 107.958 107.958 108.263 -0.305 RESID 49 (G): C 174.547 174.547 174.064 0.483 RESID 49 (G): CA 45.264 45.264 44.995 0.269 RESID 49 (G): H 7.838 7.838 7.618 0.220 RESID 50 (T): N 118.527 118.527 116.661 1.866 RESID 50 (T): HA 4.100 4.100 4.447 -0.347 RESID 50 (T): C 173.339 173.339 173.354 -0.015 RESID 50 (T): CA 63.381 63.381 61.552 1.829 RESID 50 (T): CB 68.781 68.781 70.908 -2.127 RESID 50 (T): H 7.783 7.783 8.281 -0.498 RESID 51 (K): N 125.284 125.284 127.177 -1.893 RESID 51 (K): HA 5.071 5.071 4.575 0.496 RESID 51 (K): C 176.137 176.137 175.925 0.212 RESID 51 (K): CA 55.087 55.087 55.673 -0.586 RESID 51 (K): CB 33.324 33.324 33.273 0.051 RESID 51 (K): H 8.569 8.569 8.533 0.036 RESID 52 (I): N 123.781 123.781 123.786 -0.005 RESID 52 (I): HA 4.172 4.172 4.455 -0.283 RESID 52 (I): C 174.730 174.730 174.643 0.087 RESID 52 (I): CA 59.559 59.559 59.916 -0.357 RESID 52 (I): CB 41.853 41.853 40.172 1.681 RESID 52 (I): H 8.887 8.887 8.504 0.383 RESID 53 (I): N 128.421 128.421 126.048 2.373 RESID 53 (I): HA 4.081 4.081 4.240 -0.159 RESID 53 (I): C 176.412 176.412 176.211 0.201 RESID 53 (I): CA 60.476 60.476 60.251 0.225 RESID 53 (I): CB 37.431 37.431 39.416 -1.986 RESID 53 (I): H 8.567 8.567 8.600 -0.033 RESID 54 (M): N 126.582 126.582 127.344 -0.762 RESID 54 (M): HA 4.282 4.282 4.315 -0.033 RESID 54 (M): C 174.547 174.547 175.932 -1.385 RESID 54 (M): CA 56.424 56.424 55.071 1.353 RESID 54 (M): CB 31.587 31.587 30.319 1.268 RESID 54 (M): H 8.886 8.886 8.756 0.130 RESID 55 (K): N 106.838 106.838 126.097 -19.259 RESID 55 (K): HA 4.704 4.704 4.154 0.550 RESID 55 (K): C 175.051 175.051 178.004 -2.953 RESID 55 (K): CA 55.431 55.431 59.246 -3.815 RESID 55 (K): CB 34.193 34.193 32.476 1.717 RESID 55 (K): H 8.559 8.559 8.572 -0.013 RESID 56 (G): N 113.486 113.486 107.239 6.247 RESID 56 (G): C 181.029 181.029 174.303 6.726 RESID 56 (G): CA 44.461 44.461 44.764 -0.303 RESID 56 (G): H 9.317 9.317 8.666 0.651 RESID 57 (N): N 112.557 112.557 118.756 -6.199 RESID 57 (N): HA 4.730 4.730 4.508 0.222 RESID 57 (N): C 177.023 177.023 175.677 1.346 RESID 57 (N): CA 53.978 53.978 54.518 -0.540 RESID 57 (N): CB 37.273 37.273 38.956 -1.683 RESID 57 (N): H 8.732 8.732 8.482 0.250 RESID 58 (E): N 123.440 123.440 120.116 3.324 RESID 58 (E): HA 4.374 4.374 4.556 -0.182 RESID 58 (E): C 176.244 176.244 177.269 -1.025 RESID 58 (E): CA 54.743 54.743 55.660 -0.917 RESID 58 (E): CB 27.797 27.797 27.584 0.213 RESID 58 (E): H 9.124 9.124 8.364 0.760 RESID 59 (I): N 120.912 120.912 118.579 2.333 RESID 59 (I): HA 3.627 3.627 4.026 -0.399 RESID 59 (I): C 177.360 177.360 176.770 0.590 RESID 59 (I): CA 64.833 64.833 63.489 1.343 RESID 59 (I): CB 37.826 37.826 37.627 0.200 RESID 59 (I): H 7.703 7.703 7.649 0.054 RESID 60 (F): N 119.669 119.669 119.075 0.594 RESID 60 (F): HA 4.483 4.483 4.204 0.279 RESID 60 (F): C 178.889 178.889 177.338 1.551 RESID 60 (F): CA 60.514 60.514 61.340 -0.826 RESID 60 (F): CB 38.063 38.063 38.179 -0.116 RESID 60 (F): H 7.934 7.934 8.046 -0.112 RESID 61 (R): N 119.587 119.587 117.530 2.057 RESID 61 (R): HA 4.037 4.037 4.026 0.011 RESID 61 (R): C 180.051 180.051 177.904 2.147 RESID 61 (R): CA 58.832 58.832 57.387 1.445 RESID 61 (R): CB 31.597 31.597 29.103 2.494 RESID 61 (R): H 8.133 8.133 7.400 0.733 RESID 62 (L): N 121.008 121.008 119.775 1.233 RESID 62 (L): CA 57.227 57.227 56.832 0.395 RESID 62 (L): CB 41.236 41.236 42.363 -1.127 RESID 62 (L): H 8.517 8.517 7.874 0.643 RESID 70 (H): C 177.253 177.253 176.275 0.978 RESID 71 (S): N 121.301 121.301 117.884 3.417 RESID 71 (S): C 173.461 173.461 174.358 -0.897 RESID 71 (S): CA 58.259 58.259 58.458 -0.199 RESID 71 (S): H 8.652 8.652 8.355 0.297 RESID 72 (E): N 122.601 122.601 126.603 -4.002 RESID 72 (E): C 176.916 176.916 177.338 -0.422 RESID 72 (E): CA 54.781 54.781 56.205 -1.424 RESID 72 (E): CB 30.008 30.008 30.124 -0.116 RESID 72 (E): H 8.705 8.705 8.146 0.559 RESID 73 (G): N 110.370 110.370 107.865 2.505 RESID 73 (G): C 173.736 173.736 174.002 -0.266 RESID 73 (G): CA 45.264 45.264 44.571 0.693 RESID 73 (G): H 8.441 8.441 8.418 0.023 N HA C CA CB H RESID 3 (M): -3.173 ----- ----- 0.258 ----- 0.479 RESID 4 (S): 6.594 ----- 2.075 0.036 ----- 0.533 RESID 5 (N): -1.638 ----- ----- -0.464 ----- -0.015 RESID 6 (V): 1.182 ----- 1.165 -0.077 ----- 0.099 RESID 7 (V): 4.864 -0.117 1.498 3.385 -1.272 0.817 RESID 8 (K): -1.765 -0.274 -2.312 -0.122 2.484 -1.270 RESID 9 (T): 5.813 0.052 0.356 1.266 -0.019 0.155 RESID 10 (Y): 2.902 0.102 -0.415 0.012 0.368 1.072 RESID 11 (D): -2.657 0.308 0.720 -1.000 1.214 0.181 RESID 12 (L): -2.493 0.380 0.702 -1.504 -1.663 0.579 RESID 13 (Q): -4.998 -0.121 -0.632 0.059 -0.545 -0.604 RESID 14 (D): -2.171 -0.246 0.346 -0.708 -0.896 -0.352 RESID 15 (G): 0.437 ----- 0.496 -0.442 ----- -0.277 RESID 16 (S): 0.705 -0.188 -1.049 0.153 0.046 0.174 RESID 17 (K): -1.894 0.350 0.375 -0.559 1.245 1.397 RESID 18 (V): -4.916 0.171 8.020 -2.239 1.732 0.347 RESID 19 (H): 6.277 0.022 1.080 0.085 0.613 -0.031 RESID 20 (V): 0.025 0.037 2.377 1.365 -0.519 1.571 RESID 21 (F): 0.078 0.392 0.755 0.855 1.026 0.714 RESID 22 (K): 1.713 -0.274 -0.596 1.700 1.083 -0.407 RESID 23 (D): -2.214 -0.127 0.108 -0.777 -0.384 -0.298 RESID 24 (G): 1.988 ----- -0.402 -0.590 ----- 0.853 RESID 25 (K): -3.196 0.061 -0.452 -0.417 0.580 -0.369 RESID 26 (M): -3.302 1.540 -0.621 -1.005 2.623 0.039 RESID 27 (G): -1.227 ----- 10.746 -0.522 ----- 0.774 RESID 28 (M): -5.238 0.732 -0.876 -2.234 -0.924 -0.254 RESID 29 (E): -2.605 0.439 0.165 -0.203 2.983 0.840 RESID 30 (N): -2.997 -0.032 0.354 -1.158 -0.293 1.232 RESID 31 (K): -5.024 -0.191 -0.396 -0.003 0.538 -0.120 RESID 32 (F): -1.998 0.320 0.448 -1.330 -0.529 -0.332 RESID 33 (G): 0.760 ----- -0.070 0.322 ----- 0.174 RESID 34 (K): -3.177 -0.077 0.272 -1.582 -1.587 -1.296 RESID 35 (S): -3.766 0.409 -0.818 -0.737 0.461 -0.128 RESID 36 (M): -7.061 0.342 -2.029 -0.545 2.350 -0.134 RESID 37 (N): -2.513 0.176 1.071 0.482 2.180 0.050 RESID 38 (M): -4.730 -0.317 ----- 1.880 3.598 0.084 RESID 39 (P): ----- -0.393 -0.676 0.420 -0.245 ----- RESID 40 (E): -0.895 -0.590 0.698 0.779 0.618 -0.344 RESID 41 (G): -3.116 ----- -0.710 -0.148 ----- 0.611 RESID 42 (K): -3.107 -0.102 -0.547 0.228 1.532 -0.708 RESID 43 (V): 2.106 0.256 -0.159 -0.810 0.686 0.286 RESID 44 (M): 0.107 -0.261 -1.645 -1.031 -0.457 0.391 RESID 45 (E): -1.318 -0.197 -0.773 0.888 -0.253 -0.126 RESID 46 (T): -2.220 0.033 1.129 -0.345 -0.423 0.507 RESID 47 (R): -0.950 -0.094 -0.228 0.290 -0.616 0.222 RESID 48 (D): -1.075 0.157 -0.031 -0.570 0.267 -0.157 RESID 49 (G): -0.305 ----- 0.483 0.269 ----- 0.220 RESID 50 (T): 1.866 -0.347 -0.015 1.829 -2.127 -0.498 RESID 51 (K): -1.893 0.496 0.212 -0.586 0.051 0.036 RESID 52 (I): -0.005 -0.283 0.087 -0.357 1.681 0.383 RESID 53 (I): 2.373 -0.159 0.201 0.225 -1.986 -0.033 RESID 54 (M): -0.762 -0.033 -1.385 1.353 1.268 0.130 RESID 55 (K): -19.259 0.550 -2.953 -3.815 1.717 -0.013 RESID 56 (G): 6.247 ----- 6.726 -0.303 ----- 0.651 RESID 57 (N): -6.199 0.222 1.346 -0.540 -1.683 0.250 RESID 58 (E): 3.324 -0.182 -1.025 -0.917 0.213 0.760 RESID 59 (I): 2.333 -0.399 0.590 1.343 0.200 0.054 RESID 60 (F): 0.594 0.279 1.551 -0.826 -0.116 -0.112 RESID 61 (R): 2.057 0.011 2.147 1.445 2.494 0.733 RESID 62 (L): 1.233 ----- ----- 0.395 -1.127 0.643 RESID 70 (H): ----- ----- 0.978 ----- ----- ----- RESID 71 (S): 3.417 ----- -0.897 -0.199 ----- 0.297 RESID 72 (E): -4.002 ----- -0.422 -1.424 -0.116 0.559 RESID 73 (G): 2.505 ----- -0.266 0.693 ----- 0.023 DATA CS_STAT_INFO N RMS: 4.135 ppm Count: 63 Average Difference: 1.067 +/- 4.027 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 64 Average Difference: -0.102 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 2.187 ppm Count: 60 Average Difference: -0.448 +/- 2.159 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 64 Average Difference: 0.111 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 50 Average Difference: -0.361 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 63 Average Difference: -0.179 +/- 0.545 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 123.675 -6.385 RESID 2 (D): CA 55.038 55.038 54.245 0.793 RESID 2 (D): H 8.582 8.582 8.240 0.342 RESID 3 (M): N 117.021 117.021 120.560 -3.539 RESID 3 (M): CA 58.045 58.045 58.125 -0.080 RESID 3 (M): H 8.539 8.539 8.324 0.215 RESID 4 (S): N 121.274 121.274 114.433 6.841 RESID 4 (S): C 176.458 176.458 174.604 1.854 RESID 4 (S): CA 59.826 59.826 59.469 0.357 RESID 4 (S): H 8.699 8.699 8.100 0.599 RESID 5 (N): N 115.377 115.377 118.443 -3.066 RESID 5 (N): CA 53.214 53.214 53.685 -0.471 RESID 5 (N): H 8.125 8.125 8.184 -0.059 RESID 6 (V): N 121.274 121.274 119.510 1.764 RESID 6 (V): C 175.755 175.755 175.084 0.671 RESID 6 (V): CA 63.534 63.534 63.503 0.031 RESID 6 (V): H 7.572 7.572 7.598 -0.026 RESID 7 (V): N 125.259 125.259 125.240 0.019 RESID 7 (V): HA 4.296 4.296 4.267 0.029 RESID 7 (V): C 175.602 175.602 173.734 1.868 RESID 7 (V): CA 63.725 63.725 61.498 2.227 RESID 7 (V): CB 32.784 32.784 34.797 -2.013 RESID 7 (V): H 8.572 8.572 7.879 0.693 RESID 8 (K): N 121.875 121.875 127.238 -5.363 RESID 8 (K): HA 4.338 4.338 4.497 -0.159 RESID 8 (K): C 172.743 172.743 175.199 -2.456 RESID 8 (K): CA 55.507 55.507 55.620 -0.113 RESID 8 (K): CB 36.176 36.176 33.752 2.424 RESID 8 (K): H 7.437 7.437 8.657 -1.220 RESID 9 (T): N 121.187 121.187 119.589 1.598 RESID 9 (T): HA 5.106 5.106 4.894 0.212 RESID 9 (T): C 173.660 173.660 173.219 0.441 RESID 9 (T): CA 61.928 61.928 61.680 0.248 RESID 9 (T): CB 71.703 71.703 70.278 1.425 RESID 9 (T): H 8.041 8.041 8.055 -0.014 RESID 10 (Y): N 123.795 123.795 125.127 -1.332 RESID 10 (Y): HA 4.786 4.786 4.567 0.219 RESID 10 (Y): C 174.684 174.684 174.994 -0.310 RESID 10 (Y): CA 56.348 56.348 56.569 -0.221 RESID 10 (Y): CB 40.274 40.274 39.418 0.856 RESID 10 (Y): H 9.078 9.078 8.122 0.956 RESID 11 (D): N 123.002 123.002 126.875 -3.873 RESID 11 (D): HA 4.755 4.755 4.665 0.090 RESID 11 (D): C 176.137 176.137 175.330 0.807 RESID 11 (D): CA 54.666 54.666 54.993 -0.327 RESID 11 (D): CB 41.695 41.695 40.757 0.938 RESID 11 (D): H 8.814 8.814 9.000 -0.186 RESID 12 (L): N 121.896 121.896 124.562 -2.666 RESID 12 (L): HA 4.807 4.807 4.374 0.433 RESID 12 (L): C 179.072 179.072 177.753 1.319 RESID 12 (L): CA 53.940 53.940 55.264 -1.325 RESID 12 (L): CB 40.984 40.984 42.834 -1.850 RESID 12 (L): H 8.606 8.606 7.992 0.614 RESID 13 (Q): N 119.615 119.615 119.772 -0.157 RESID 13 (Q): HA 3.977 3.977 4.124 -0.147 RESID 13 (Q): C 175.923 175.923 176.378 -0.455 RESID 13 (Q): CA 58.488 58.488 58.271 0.217 RESID 13 (Q): CB 28.270 28.270 29.011 -0.741 RESID 13 (Q): H 8.360 8.360 8.318 0.042 RESID 14 (D): N 115.289 115.289 116.408 -1.119 RESID 14 (D): HA 4.487 4.487 4.658 -0.171 RESID 14 (D): C 177.161 177.161 176.392 0.769 RESID 14 (D): CA 53.405 53.405 54.132 -0.727 RESID 14 (D): CB 39.879 39.879 40.173 -0.294 RESID 14 (D): H 7.843 7.843 8.082 -0.239 RESID 15 (G): N 107.917 107.917 106.296 1.621 RESID 15 (G): C 174.333 174.333 174.139 0.194 RESID 15 (G): CA 45.188 45.188 45.686 -0.498 RESID 15 (G): H 7.799 7.799 7.636 0.163 RESID 16 (S): N 116.054 116.054 116.658 -0.604 RESID 16 (S): HA 4.405 4.405 4.594 -0.189 RESID 16 (S): C 172.146 172.146 173.504 -1.358 RESID 16 (S): CA 58.450 58.450 58.266 0.184 RESID 16 (S): CB 64.517 64.517 64.130 0.387 RESID 16 (S): H 7.927 7.927 7.724 0.203 RESID 17 (K): N 117.434 117.434 119.460 -2.026 RESID 17 (K): HA 5.183 5.183 5.094 0.089 RESID 17 (K): C 175.724 175.724 175.634 0.090 RESID 17 (K): CA 55.049 55.049 55.698 -0.649 RESID 17 (K): CB 37.668 37.668 36.520 1.148 RESID 17 (K): H 9.127 9.127 7.814 1.313 RESID 18 (V): N 117.543 117.543 123.319 -5.776 RESID 18 (V): HA 5.015 5.015 4.684 0.331 RESID 18 (V): C 183.445 183.445 175.117 8.328 RESID 18 (V): CA 58.679 58.679 61.957 -3.278 RESID 18 (V): CB 34.509 34.509 33.089 1.420 RESID 18 (V): H 8.580 8.580 8.199 0.381 RESID 19 (H): N 128.371 128.371 122.671 5.700 RESID 19 (H): HA 5.006 5.006 5.079 -0.073 RESID 19 (H): C 174.302 174.302 173.202 1.100 RESID 19 (H): CA 54.590 54.590 54.475 0.115 RESID 19 (H): CB 33.087 33.087 32.248 0.839 RESID 19 (H): H 8.901 8.901 8.912 -0.011 RESID 20 (V): N 123.150 123.150 122.587 0.563 RESID 20 (V): HA 4.446 4.446 4.578 -0.132 RESID 20 (V): C 176.045 176.045 173.727 2.318 RESID 20 (V): CA 61.508 61.508 60.522 0.986 RESID 20 (V): CB 32.614 32.614 33.678 -1.064 RESID 20 (V): H 9.351 9.351 7.786 1.565 RESID 21 (F): N 124.942 124.942 125.445 -0.503 RESID 21 (F): HA 4.886 4.886 4.538 0.348 RESID 21 (F): C 178.613 178.613 177.629 0.984 RESID 21 (F): CA 58.718 58.718 57.486 1.232 RESID 21 (F): CB 40.669 40.669 39.571 1.098 RESID 21 (F): H 9.324 9.324 8.768 0.556 RESID 22 (K): N 122.104 122.104 120.346 1.758 RESID 22 (K): HA 3.939 3.939 4.153 -0.214 RESID 22 (K): C 175.969 175.969 176.850 -0.881 RESID 22 (K): CA 59.864 59.864 58.862 1.002 RESID 22 (K): CB 32.614 32.614 32.096 0.518 RESID 22 (K): H 8.411 8.411 8.767 -0.356 RESID 23 (D): N 114.797 114.797 117.323 -2.526 RESID 23 (D): HA 4.489 4.489 4.594 -0.105 RESID 23 (D): C 176.794 176.794 176.996 -0.202 RESID 23 (D): CA 53.405 53.405 53.795 -0.390 RESID 23 (D): CB 39.642 39.642 40.490 -0.848 RESID 23 (D): H 8.006 8.006 7.970 0.036 RESID 24 (G): N 109.105 109.105 107.691 1.414 RESID 24 (G): C 173.844 173.844 174.430 -0.586 RESID 24 (G): CA 44.996 44.996 45.224 -0.229 RESID 24 (G): H 8.346 8.346 7.514 0.832 RESID 25 (K): N 117.557 117.557 120.971 -3.414 RESID 25 (K): HA 4.354 4.354 4.318 0.036 RESID 25 (K): C 175.862 175.862 176.447 -0.585 RESID 25 (K): CA 56.178 56.178 56.475 -0.297 RESID 25 (K): CB 33.640 33.640 32.982 0.658 RESID 25 (K): H 7.584 7.584 8.096 -0.512 RESID 26 (M): N 116.628 116.628 120.048 -3.420 RESID 26 (M): HA 5.995 5.995 4.434 1.561 RESID 26 (M): C 175.724 175.724 176.541 -0.817 RESID 26 (M): CA 55.469 55.469 56.675 -1.206 RESID 26 (M): CB 36.562 36.562 33.765 2.797 RESID 26 (M): H 8.599 8.599 8.614 -0.015 RESID 27 (G): N 104.570 104.570 105.387 -0.817 RESID 27 (G): C 183.552 183.552 172.804 10.748 RESID 27 (G): CA 44.461 44.461 45.139 -0.678 RESID 27 (G): H 9.063 9.063 8.262 0.801 RESID 28 (M): N 119.860 119.860 125.162 -5.302 RESID 28 (M): HA 5.302 5.302 4.652 0.650 RESID 28 (M): C 173.431 173.431 174.159 -0.728 RESID 28 (M): CA 52.106 52.106 54.033 -1.927 RESID 28 (M): CB 31.508 31.508 32.587 -1.079 RESID 28 (M): H 8.751 8.751 9.080 -0.329 RESID 29 (E): N 123.440 123.440 125.199 -1.759 RESID 29 (E): HA 5.007 5.007 4.646 0.361 RESID 29 (E): C 175.479 175.479 175.480 -0.001 RESID 29 (E): CA 54.099 54.099 54.627 -0.528 RESID 29 (E): CB 34.430 34.430 32.285 2.144 RESID 29 (E): H 8.904 8.904 7.925 0.979 RESID 30 (N): N 123.219 123.219 126.203 -2.984 RESID 30 (N): HA 4.623 4.623 4.654 -0.031 RESID 30 (N): C 176.886 176.886 176.173 0.713 RESID 30 (N): CA 51.418 51.418 52.783 -1.365 RESID 30 (N): CB 39.168 39.168 39.280 -0.112 RESID 30 (N): H 9.339 9.339 8.411 0.928 RESID 31 (K): N 116.491 116.491 119.480 -2.989 RESID 31 (K): HA 3.942 3.942 4.315 -0.373 RESID 31 (K): C 175.663 175.663 176.166 -0.503 RESID 31 (K): CA 58.106 58.106 57.107 0.999 RESID 31 (K): CB 31.429 31.429 31.134 0.295 RESID 31 (K): H 8.512 8.512 8.570 -0.058 RESID 32 (F): N 117.885 117.885 120.609 -2.724 RESID 32 (F): HA 4.755 4.755 4.487 0.268 RESID 32 (F): C 176.060 176.060 176.295 -0.235 RESID 32 (F): CA 56.577 56.577 58.620 -2.043 RESID 32 (F): CB 38.852 38.852 39.340 -0.488 RESID 32 (F): H 7.507 7.507 8.667 -1.160 RESID 33 (G): N 108.245 108.245 107.247 0.998 RESID 33 (G): C 173.828 173.828 173.528 0.300 RESID 33 (G): CA 45.646 45.646 45.184 0.462 RESID 33 (G): H 8.062 8.062 8.134 -0.072 RESID 34 (K): N 117.724 117.724 118.838 -1.114 RESID 34 (K): HA 4.642 4.642 4.656 -0.014 RESID 34 (K): C 175.862 175.862 174.501 1.361 RESID 34 (K): CA 53.061 53.061 54.869 -1.808 RESID 34 (K): CB 34.193 34.193 36.200 -2.007 RESID 34 (K): H 7.561 7.561 8.377 -0.816 RESID 35 (S): N 117.079 117.079 114.493 2.586 RESID 35 (S): HA 5.001 5.001 4.739 0.262 RESID 35 (S): C 174.210 174.210 173.915 0.295 RESID 35 (S): CA 57.953 57.953 57.899 0.054 RESID 35 (S): CB 64.043 64.043 64.902 -0.859 RESID 35 (S): H 8.588 8.588 8.386 0.202 RESID 36 (M): N 117.966 117.966 120.912 -2.946 RESID 36 (M): HA 4.765 4.765 4.612 0.153 RESID 36 (M): C 173.461 173.461 174.377 -0.916 RESID 36 (M): CA 54.055 54.055 54.350 -0.295 RESID 36 (M): CB 36.009 36.009 35.812 0.197 RESID 36 (M): H 8.044 8.044 8.339 -0.295 RESID 37 (N): N 122.101 122.101 124.255 -2.154 RESID 37 (N): HA 4.695 4.695 4.679 0.016 RESID 37 (N): C 175.770 175.770 174.562 1.208 RESID 37 (N): CA 54.017 54.017 53.559 0.458 RESID 37 (N): CB 40.984 40.984 38.680 2.304 RESID 37 (N): H 8.753 8.753 8.680 0.073 RESID 38 (M): N 122.627 122.627 127.217 -4.590 RESID 38 (M): HA 4.623 4.623 5.039 -0.416 RESID 38 (M): CA 54.093 54.093 52.076 2.017 RESID 38 (M): CB 38.708 38.708 34.831 3.877 RESID 38 (M): H 8.133 8.133 8.155 -0.022 RESID 39 (P): HA 4.280 4.280 4.462 -0.182 RESID 39 (P): C 175.831 175.831 176.432 -0.601 RESID 39 (P): CA 62.654 62.654 62.272 0.382 RESID 39 (P): CB 32.456 32.456 32.688 -0.232 RESID 40 (E): N 120.437 120.437 121.816 -1.379 RESID 40 (E): HA 3.696 3.696 4.263 -0.567 RESID 40 (E): C 177.757 177.757 177.045 0.712 RESID 40 (E): CA 57.800 57.800 57.097 0.703 RESID 40 (E): CB 30.008 30.008 29.266 0.742 RESID 40 (E): H 8.322 8.322 8.699 -0.377 RESID 41 (G): N 112.092 112.092 115.093 -3.001 RESID 41 (G): C 173.935 173.935 174.517 -0.582 RESID 41 (G): CA 44.805 44.805 44.972 -0.167 RESID 41 (G): H 9.188 9.188 8.485 0.703 RESID 42 (K): N 120.325 120.325 123.618 -3.293 RESID 42 (K): HA 4.248 4.248 4.287 -0.039 RESID 42 (K): C 175.755 175.755 176.391 -0.636 RESID 42 (K): CA 55.698 55.698 55.769 -0.070 RESID 42 (K): CB 32.851 32.851 31.161 1.690 RESID 42 (K): H 6.967 6.967 7.715 -0.748 RESID 43 (V): N 124.724 124.724 123.284 1.440 RESID 43 (V): HA 3.977 3.977 3.666 0.311 RESID 43 (V): C 175.770 175.770 175.702 0.068 RESID 43 (V): CA 63.610 63.610 64.136 -0.526 RESID 43 (V): CB 31.982 31.982 31.708 0.274 RESID 43 (V): H 8.572 8.572 8.221 0.351 RESID 44 (M): N 127.278 127.278 127.424 -0.146 RESID 44 (M): HA 4.545 4.545 4.795 -0.250 RESID 44 (M): C 173.522 173.522 174.854 -1.332 RESID 44 (M): CA 53.558 53.558 54.509 -0.951 RESID 44 (M): CB 34.351 34.351 35.058 -0.707 RESID 44 (M): H 8.963 8.963 8.692 0.271 RESID 45 (E): N 122.374 122.374 123.904 -1.530 RESID 45 (E): HA 5.109 5.109 5.015 0.094 RESID 45 (E): C 176.320 176.320 176.476 -0.156 RESID 45 (E): CA 54.743 54.743 53.737 1.006 RESID 45 (E): CB 31.982 31.982 32.473 -0.491 RESID 45 (E): H 8.668 8.668 8.768 -0.100 RESID 46 (T): N 116.696 116.696 118.133 -1.437 RESID 46 (T): HA 4.757 4.757 4.898 -0.141 RESID 46 (T): C 176.657 176.657 176.720 -0.063 RESID 46 (T): CA 61.317 61.317 61.086 0.231 RESID 46 (T): CB 70.203 70.203 70.767 -0.564 RESID 46 (T): H 9.083 9.083 8.223 0.860 RESID 47 (R): N 119.546 119.546 122.640 -3.094 RESID 47 (R): HA 4.016 4.016 4.027 -0.011 RESID 47 (R): C 176.519 176.519 177.694 -1.175 RESID 47 (R): CA 59.291 59.291 59.550 -0.259 RESID 47 (R): CB 29.692 29.692 29.965 -0.273 RESID 47 (R): H 8.580 8.580 8.540 0.040 RESID 48 (D): N 114.579 114.579 115.571 -0.992 RESID 48 (D): HA 4.709 4.709 4.556 0.153 RESID 48 (D): C 176.519 176.519 177.205 -0.686 RESID 48 (D): CA 53.443 53.443 53.934 -0.491 RESID 48 (D): CB 40.432 40.432 40.410 0.022 RESID 48 (D): H 7.884 7.884 8.245 -0.361 RESID 49 (G): N 107.958 107.958 108.491 -0.533 RESID 49 (G): C 174.547 174.547 174.677 -0.130 RESID 49 (G): CA 45.264 45.264 45.305 -0.041 RESID 49 (G): H 7.838 7.838 8.084 -0.246 RESID 50 (T): N 118.527 118.527 117.710 0.817 RESID 50 (T): HA 4.100 4.100 4.391 -0.291 RESID 50 (T): C 173.339 173.339 173.830 -0.491 RESID 50 (T): CA 63.381 63.381 62.157 1.224 RESID 50 (T): CB 68.781 68.781 69.160 -0.380 RESID 50 (T): H 7.783 7.783 8.270 -0.487 RESID 51 (K): N 125.284 125.284 130.326 -5.042 RESID 51 (K): HA 5.071 5.071 4.478 0.593 RESID 51 (K): C 176.137 176.137 176.108 0.029 RESID 51 (K): CA 55.087 55.087 56.454 -1.367 RESID 51 (K): CB 33.324 33.324 32.701 0.623 RESID 51 (K): H 8.569 8.569 8.678 -0.109 RESID 52 (I): N 123.781 123.781 123.484 0.297 RESID 52 (I): HA 4.172 4.172 4.471 -0.299 RESID 52 (I): C 174.730 174.730 174.557 0.173 RESID 52 (I): CA 59.559 59.559 59.637 -0.078 RESID 52 (I): CB 41.853 41.853 40.497 1.356 RESID 52 (I): H 8.887 8.887 8.804 0.083 RESID 53 (I): N 128.421 128.421 125.280 3.141 RESID 53 (I): HA 4.081 4.081 4.274 -0.193 RESID 53 (I): C 176.412 176.412 175.795 0.617 RESID 53 (I): CA 60.476 60.476 60.547 -0.071 RESID 53 (I): CB 37.431 37.431 39.640 -2.209 RESID 53 (I): H 8.567 8.567 8.497 0.070 RESID 54 (M): N 126.582 126.582 126.483 0.099 RESID 54 (M): HA 4.282 4.282 4.352 -0.070 RESID 54 (M): C 174.547 174.547 175.420 -0.873 RESID 54 (M): CA 56.424 56.424 55.203 1.220 RESID 54 (M): CB 31.587 31.587 30.365 1.222 RESID 54 (M): H 8.886 8.886 8.738 0.148 RESID 55 (K): N 106.838 106.838 127.504 -20.666 RESID 55 (K): HA 4.704 4.704 4.222 0.482 RESID 55 (K): C 175.051 175.051 177.561 -2.510 RESID 55 (K): CA 55.431 55.431 58.511 -3.080 RESID 55 (K): CB 34.193 34.193 32.489 1.704 RESID 55 (K): H 8.559 8.559 8.199 0.360 RESID 56 (G): N 113.486 113.486 106.561 6.925 RESID 56 (G): C 181.029 181.029 174.189 6.840 RESID 56 (G): CA 44.461 44.461 45.124 -0.663 RESID 56 (G): H 9.317 9.317 8.545 0.772 RESID 57 (N): N 112.557 112.557 119.591 -7.034 RESID 57 (N): HA 4.730 4.730 4.585 0.145 RESID 57 (N): C 177.023 177.023 175.701 1.322 RESID 57 (N): CA 53.978 53.978 53.696 0.282 RESID 57 (N): CB 37.273 37.273 39.016 -1.743 RESID 57 (N): H 8.732 8.732 8.279 0.453 RESID 58 (E): N 123.440 123.440 120.663 2.777 RESID 58 (E): HA 4.374 4.374 4.384 -0.010 RESID 58 (E): C 176.244 176.244 177.324 -1.080 RESID 58 (E): CA 54.743 54.743 55.372 -0.629 RESID 58 (E): CB 27.797 27.797 27.767 0.030 RESID 58 (E): H 9.124 9.124 8.324 0.800 RESID 59 (I): N 120.912 120.912 119.784 1.128 RESID 59 (I): HA 3.627 3.627 4.034 -0.407 RESID 59 (I): C 177.360 177.360 177.091 0.269 RESID 59 (I): CA 64.833 64.833 64.016 0.817 RESID 59 (I): CB 37.826 37.826 37.971 -0.145 RESID 59 (I): H 7.703 7.703 7.851 -0.148 RESID 60 (F): N 119.669 119.669 121.271 -1.602 RESID 60 (F): HA 4.483 4.483 4.161 0.322 RESID 60 (F): C 178.889 178.889 176.809 2.080 RESID 60 (F): CA 60.514 60.514 60.705 -0.191 RESID 60 (F): CB 38.063 38.063 38.999 -0.937 RESID 60 (F): H 7.934 7.934 8.167 -0.233 RESID 61 (R): N 119.587 119.587 119.697 -0.110 RESID 61 (R): HA 4.037 4.037 3.874 0.163 RESID 61 (R): C 180.051 180.051 178.320 1.731 RESID 61 (R): CA 58.832 58.832 58.818 0.014 RESID 61 (R): CB 31.597 31.597 29.524 2.073 RESID 61 (R): H 8.133 8.133 7.587 0.546 RESID 62 (L): N 121.008 121.008 119.357 1.651 RESID 62 (L): CA 57.227 57.227 58.615 -1.388 RESID 62 (L): CB 41.236 41.236 42.108 -0.872 RESID 62 (L): H 8.517 8.517 8.047 0.470 RESID 70 (H): C 177.253 177.253 173.580 3.673 RESID 71 (S): N 121.301 121.301 115.227 6.074 RESID 71 (S): C 173.461 173.461 174.231 -0.770 RESID 71 (S): CA 58.259 58.259 58.998 -0.740 RESID 71 (S): H 8.652 8.652 8.660 -0.008 RESID 72 (E): N 122.601 122.601 118.539 4.062 RESID 72 (E): C 176.916 176.916 176.427 0.489 RESID 72 (E): CA 54.781 54.781 56.386 -1.605 RESID 72 (E): CB 30.008 30.008 29.447 0.561 RESID 72 (E): H 8.705 8.705 8.468 0.237 RESID 73 (G): N 110.370 110.370 110.450 -0.080 RESID 73 (G): C 173.736 173.736 173.773 -0.037 RESID 73 (G): CA 45.264 45.264 45.477 -0.213 RESID 73 (G): H 8.441 8.441 8.483 -0.042 N HA C CA CB H RESID 3 (M): -3.539 ----- ----- -0.080 ----- 0.215 RESID 4 (S): 6.841 ----- 1.854 0.357 ----- 0.599 RESID 5 (N): -3.066 ----- ----- -0.471 ----- -0.059 RESID 6 (V): 1.764 ----- 0.671 0.031 ----- -0.026 RESID 7 (V): 0.019 0.029 1.868 2.227 -2.013 0.693 RESID 8 (K): -5.363 -0.159 -2.456 -0.113 2.424 -1.220 RESID 9 (T): 1.598 0.212 0.441 0.248 1.425 -0.014 RESID 10 (Y): -1.332 0.219 -0.310 -0.221 0.856 0.956 RESID 11 (D): -3.873 0.090 0.807 -0.327 0.938 -0.186 RESID 12 (L): -2.666 0.433 1.319 -1.325 -1.850 0.614 RESID 13 (Q): -0.157 -0.147 -0.455 0.217 -0.741 0.042 RESID 14 (D): -1.119 -0.171 0.769 -0.727 -0.294 -0.239 RESID 15 (G): 1.621 ----- 0.194 -0.498 ----- 0.163 RESID 16 (S): -0.604 -0.189 -1.358 0.184 0.387 0.203 RESID 17 (K): -2.026 0.089 0.090 -0.649 1.148 1.313 RESID 18 (V): -5.776 0.331 8.328 -3.278 1.420 0.381 RESID 19 (H): 5.700 -0.073 1.100 0.115 0.839 -0.011 RESID 20 (V): 0.563 -0.132 2.318 0.986 -1.064 1.565 RESID 21 (F): -0.503 0.348 0.984 1.232 1.098 0.556 RESID 22 (K): 1.758 -0.214 -0.881 1.002 0.518 -0.356 RESID 23 (D): -2.526 -0.105 -0.202 -0.390 -0.848 0.036 RESID 24 (G): 1.414 ----- -0.586 -0.229 ----- 0.832 RESID 25 (K): -3.414 0.036 -0.585 -0.297 0.658 -0.512 RESID 26 (M): -3.420 1.561 -0.817 -1.206 2.797 -0.015 RESID 27 (G): -0.817 ----- 10.748 -0.678 ----- 0.801 RESID 28 (M): -5.302 0.650 -0.728 -1.927 -1.079 -0.329 RESID 29 (E): -1.759 0.361 -0.001 -0.528 2.144 0.979 RESID 30 (N): -2.984 -0.031 0.713 -1.365 -0.112 0.928 RESID 31 (K): -2.989 -0.373 -0.503 0.999 0.295 -0.058 RESID 32 (F): -2.724 0.268 -0.235 -2.043 -0.488 -1.160 RESID 33 (G): 0.998 ----- 0.300 0.462 ----- -0.072 RESID 34 (K): -1.114 -0.014 1.361 -1.808 -2.007 -0.816 RESID 35 (S): 2.586 0.262 0.295 0.054 -0.859 0.202 RESID 36 (M): -2.946 0.153 -0.916 -0.295 0.197 -0.295 RESID 37 (N): -2.154 0.016 1.208 0.458 2.304 0.073 RESID 38 (M): -4.590 -0.416 ----- 2.017 3.877 -0.022 RESID 39 (P): ----- -0.182 -0.601 0.382 -0.232 ----- RESID 40 (E): -1.379 -0.567 0.712 0.703 0.742 -0.377 RESID 41 (G): -3.001 ----- -0.582 -0.167 ----- 0.703 RESID 42 (K): -3.293 -0.039 -0.636 -0.070 1.690 -0.748 RESID 43 (V): 1.440 0.311 0.068 -0.526 0.274 0.351 RESID 44 (M): -0.146 -0.250 -1.332 -0.951 -0.707 0.271 RESID 45 (E): -1.530 0.094 -0.156 1.006 -0.491 -0.100 RESID 46 (T): -1.437 -0.141 -0.063 0.231 -0.564 0.860 RESID 47 (R): -3.094 -0.011 -1.175 -0.259 -0.273 0.040 RESID 48 (D): -0.992 0.153 -0.686 -0.491 0.022 -0.361 RESID 49 (G): -0.533 ----- -0.130 -0.041 ----- -0.246 RESID 50 (T): 0.817 -0.291 -0.491 1.224 -0.380 -0.487 RESID 51 (K): -5.042 0.593 0.029 -1.367 0.623 -0.109 RESID 52 (I): 0.297 -0.299 0.173 -0.078 1.356 0.083 RESID 53 (I): 3.141 -0.193 0.617 -0.071 -2.209 0.070 RESID 54 (M): 0.099 -0.070 -0.873 1.220 1.222 0.148 RESID 55 (K): -20.666 0.482 -2.510 -3.080 1.704 0.360 RESID 56 (G): 6.925 ----- 6.840 -0.663 ----- 0.772 RESID 57 (N): -7.034 0.145 1.322 0.282 -1.743 0.453 RESID 58 (E): 2.777 -0.010 -1.080 -0.629 0.030 0.800 RESID 59 (I): 1.128 -0.407 0.269 0.817 -0.145 -0.148 RESID 60 (F): -1.602 0.322 2.080 -0.191 -0.937 -0.233 RESID 61 (R): -0.110 0.163 1.731 0.014 2.073 0.546 RESID 62 (L): 1.651 ----- ----- -1.388 -0.872 0.470 RESID 70 (H): ----- ----- 3.673 ----- ----- ----- RESID 71 (S): 6.074 ----- -0.770 -0.740 ----- -0.008 RESID 72 (E): 4.062 ----- 0.489 -1.605 0.561 0.237 RESID 73 (G): -0.080 ----- -0.037 -0.213 ----- -0.042 DATA CS_STAT_INFO N RMS: 4.073 ppm Count: 63 Average Difference: 1.108 +/- 3.951 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 64 Average Difference: -0.099 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 2.249 ppm Count: 60 Average Difference: -0.537 +/- 2.202 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 64 Average Difference: 0.214 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 50 Average Difference: -0.274 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 63 Average Difference: -0.149 +/- 0.536 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 123.251 -5.961 RESID 2 (D): CA 55.038 55.038 54.306 0.732 RESID 2 (D): H 8.582 8.582 8.473 0.109 RESID 3 (M): N 117.021 117.021 118.595 -1.574 RESID 3 (M): CA 58.045 58.045 57.944 0.101 RESID 3 (M): H 8.539 8.539 8.098 0.441 RESID 4 (S): N 121.274 121.274 114.328 6.946 RESID 4 (S): C 176.458 176.458 174.433 2.025 RESID 4 (S): CA 59.826 59.826 59.982 -0.156 RESID 4 (S): H 8.699 8.699 8.207 0.492 RESID 5 (N): N 115.377 115.377 116.755 -1.378 RESID 5 (N): CA 53.214 53.214 53.176 0.038 RESID 5 (N): H 8.125 8.125 7.410 0.715 RESID 6 (V): N 121.274 121.274 120.819 0.455 RESID 6 (V): C 175.755 175.755 176.199 -0.444 RESID 6 (V): CA 63.534 63.534 62.706 0.827 RESID 6 (V): H 7.572 7.572 8.196 -0.624 RESID 7 (V): N 125.259 125.259 119.674 5.585 RESID 7 (V): HA 4.296 4.296 4.026 0.270 RESID 7 (V): C 175.602 175.602 175.965 -0.363 RESID 7 (V): CA 63.725 63.725 63.828 -0.103 RESID 7 (V): CB 32.784 32.784 32.437 0.347 RESID 7 (V): H 8.572 8.572 8.371 0.201 RESID 8 (K): N 121.875 121.875 118.846 3.029 RESID 8 (K): HA 4.338 4.338 4.316 0.022 RESID 8 (K): C 172.743 172.743 174.346 -1.603 RESID 8 (K): CA 55.507 55.507 56.688 -1.181 RESID 8 (K): CB 36.176 36.176 34.362 1.814 RESID 8 (K): H 7.437 7.437 7.849 -0.412 RESID 9 (T): N 121.187 121.187 119.680 1.507 RESID 9 (T): HA 5.106 5.106 4.872 0.234 RESID 9 (T): C 173.660 173.660 173.179 0.481 RESID 9 (T): CA 61.928 61.928 61.434 0.494 RESID 9 (T): CB 71.703 71.703 70.705 0.998 RESID 9 (T): H 8.041 8.041 7.821 0.220 RESID 10 (Y): N 123.795 123.795 125.855 -2.060 RESID 10 (Y): HA 4.786 4.786 4.651 0.135 RESID 10 (Y): C 174.684 174.684 174.528 0.156 RESID 10 (Y): CA 56.348 56.348 56.329 0.019 RESID 10 (Y): CB 40.274 40.274 39.163 1.111 RESID 10 (Y): H 9.078 9.078 8.104 0.974 RESID 11 (D): N 123.002 123.002 125.062 -2.060 RESID 11 (D): HA 4.755 4.755 4.621 0.134 RESID 11 (D): C 176.137 176.137 175.637 0.500 RESID 11 (D): CA 54.666 54.666 55.090 -0.423 RESID 11 (D): CB 41.695 41.695 40.857 0.838 RESID 11 (D): H 8.814 8.814 8.938 -0.124 RESID 12 (L): N 121.896 121.896 124.666 -2.770 RESID 12 (L): HA 4.807 4.807 4.420 0.387 RESID 12 (L): C 179.072 179.072 178.338 0.734 RESID 12 (L): CA 53.940 53.940 55.318 -1.378 RESID 12 (L): CB 40.984 40.984 42.778 -1.794 RESID 12 (L): H 8.606 8.606 8.093 0.513 RESID 13 (Q): N 119.615 119.615 123.492 -3.877 RESID 13 (Q): HA 3.977 3.977 4.112 -0.135 RESID 13 (Q): C 175.923 175.923 176.512 -0.589 RESID 13 (Q): CA 58.488 58.488 58.384 0.104 RESID 13 (Q): CB 28.270 28.270 28.770 -0.500 RESID 13 (Q): H 8.360 8.360 8.467 -0.107 RESID 14 (D): N 115.289 115.289 117.865 -2.576 RESID 14 (D): HA 4.487 4.487 4.609 -0.122 RESID 14 (D): C 177.161 177.161 176.724 0.437 RESID 14 (D): CA 53.405 53.405 53.232 0.173 RESID 14 (D): CB 39.879 39.879 40.380 -0.501 RESID 14 (D): H 7.843 7.843 8.068 -0.225 RESID 15 (G): N 107.917 107.917 106.568 1.349 RESID 15 (G): C 174.333 174.333 174.958 -0.625 RESID 15 (G): CA 45.188 45.188 45.768 -0.580 RESID 15 (G): H 7.799 7.799 7.662 0.137 RESID 16 (S): N 116.054 116.054 118.073 -2.019 RESID 16 (S): HA 4.405 4.405 4.550 -0.145 RESID 16 (S): C 172.146 172.146 172.745 -0.599 RESID 16 (S): CA 58.450 58.450 58.750 -0.300 RESID 16 (S): CB 64.517 64.517 64.592 -0.075 RESID 16 (S): H 7.927 7.927 7.848 0.079 RESID 17 (K): N 117.434 117.434 118.814 -1.380 RESID 17 (K): HA 5.183 5.183 5.011 0.172 RESID 17 (K): C 175.724 175.724 175.016 0.708 RESID 17 (K): CA 55.049 55.049 55.758 -0.709 RESID 17 (K): CB 37.668 37.668 35.855 1.813 RESID 17 (K): H 9.127 9.127 7.832 1.295 RESID 18 (V): N 117.543 117.543 120.384 -2.841 RESID 18 (V): HA 5.015 5.015 4.853 0.162 RESID 18 (V): C 183.445 183.445 175.411 8.034 RESID 18 (V): CA 58.679 58.679 61.188 -2.509 RESID 18 (V): CB 34.509 34.509 33.272 1.237 RESID 18 (V): H 8.580 8.580 8.185 0.395 RESID 19 (H): N 128.371 128.371 121.618 6.753 RESID 19 (H): HA 5.006 5.006 4.953 0.053 RESID 19 (H): C 174.302 174.302 173.418 0.884 RESID 19 (H): CA 54.590 54.590 54.378 0.212 RESID 19 (H): CB 33.087 33.087 32.510 0.577 RESID 19 (H): H 8.901 8.901 8.797 0.104 RESID 20 (V): N 123.150 123.150 122.134 1.016 RESID 20 (V): HA 4.446 4.446 4.440 0.006 RESID 20 (V): C 176.045 176.045 173.732 2.313 RESID 20 (V): CA 61.508 61.508 60.688 0.820 RESID 20 (V): CB 32.614 32.614 33.212 -0.598 RESID 20 (V): H 9.351 9.351 7.733 1.618 RESID 21 (F): N 124.942 124.942 124.289 0.653 RESID 21 (F): HA 4.886 4.886 4.675 0.211 RESID 21 (F): C 178.613 178.613 177.723 0.890 RESID 21 (F): CA 58.718 58.718 57.290 1.428 RESID 21 (F): CB 40.669 40.669 40.176 0.493 RESID 21 (F): H 9.324 9.324 8.847 0.477 RESID 22 (K): N 122.104 122.104 120.346 1.758 RESID 22 (K): HA 3.939 3.939 4.188 -0.249 RESID 22 (K): C 175.969 175.969 176.475 -0.506 RESID 22 (K): CA 59.864 59.864 58.684 1.180 RESID 22 (K): CB 32.614 32.614 32.049 0.565 RESID 22 (K): H 8.411 8.411 8.880 -0.469 RESID 23 (D): N 114.797 114.797 117.520 -2.723 RESID 23 (D): HA 4.489 4.489 4.737 -0.248 RESID 23 (D): C 176.794 176.794 176.800 -0.006 RESID 23 (D): CA 53.405 53.405 53.755 -0.350 RESID 23 (D): CB 39.642 39.642 40.233 -0.591 RESID 23 (D): H 8.006 8.006 8.191 -0.185 RESID 24 (G): N 109.105 109.105 106.998 2.107 RESID 24 (G): C 173.844 173.844 174.169 -0.325 RESID 24 (G): CA 44.996 44.996 45.429 -0.433 RESID 24 (G): H 8.346 8.346 7.585 0.761 RESID 25 (K): N 117.557 117.557 120.733 -3.176 RESID 25 (K): HA 4.354 4.354 4.253 0.101 RESID 25 (K): C 175.862 175.862 176.495 -0.633 RESID 25 (K): CA 56.178 56.178 56.626 -0.448 RESID 25 (K): CB 33.640 33.640 33.044 0.596 RESID 25 (K): H 7.584 7.584 7.810 -0.226 RESID 26 (M): N 116.628 116.628 120.433 -3.805 RESID 26 (M): HA 5.995 5.995 4.536 1.459 RESID 26 (M): C 175.724 175.724 176.385 -0.661 RESID 26 (M): CA 55.469 55.469 56.572 -1.103 RESID 26 (M): CB 36.562 36.562 34.701 1.861 RESID 26 (M): H 8.599 8.599 8.837 -0.238 RESID 27 (G): N 104.570 104.570 106.066 -1.496 RESID 27 (G): C 183.552 183.552 172.903 10.649 RESID 27 (G): CA 44.461 44.461 45.045 -0.584 RESID 27 (G): H 9.063 9.063 8.333 0.730 RESID 28 (M): N 119.860 119.860 125.252 -5.392 RESID 28 (M): HA 5.302 5.302 4.561 0.741 RESID 28 (M): C 173.431 173.431 174.354 -0.923 RESID 28 (M): CA 52.106 52.106 54.483 -2.377 RESID 28 (M): CB 31.508 31.508 32.612 -1.104 RESID 28 (M): H 8.751 8.751 8.949 -0.198 RESID 29 (E): N 123.440 123.440 127.504 -4.064 RESID 29 (E): HA 5.007 5.007 4.641 0.366 RESID 29 (E): C 175.479 175.479 175.644 -0.165 RESID 29 (E): CA 54.099 54.099 54.561 -0.462 RESID 29 (E): CB 34.430 34.430 31.130 3.300 RESID 29 (E): H 8.904 8.904 8.078 0.826 RESID 30 (N): N 123.219 123.219 125.672 -2.453 RESID 30 (N): HA 4.623 4.623 4.714 -0.091 RESID 30 (N): C 176.886 176.886 176.567 0.319 RESID 30 (N): CA 51.418 51.418 53.418 -2.000 RESID 30 (N): CB 39.168 39.168 39.511 -0.343 RESID 30 (N): H 9.339 9.339 8.283 1.056 RESID 31 (K): N 116.491 116.491 122.324 -5.833 RESID 31 (K): HA 3.942 3.942 4.127 -0.185 RESID 31 (K): C 175.663 175.663 176.308 -0.645 RESID 31 (K): CA 58.106 58.106 57.907 0.198 RESID 31 (K): CB 31.429 31.429 31.282 0.147 RESID 31 (K): H 8.512 8.512 8.613 -0.101 RESID 32 (F): N 117.885 117.885 118.998 -1.113 RESID 32 (F): HA 4.755 4.755 4.502 0.253 RESID 32 (F): C 176.060 176.060 176.089 -0.029 RESID 32 (F): CA 56.577 56.577 57.791 -1.214 RESID 32 (F): CB 38.852 38.852 39.072 -0.220 RESID 32 (F): H 7.507 7.507 7.740 -0.233 RESID 33 (G): N 108.245 108.245 106.865 1.380 RESID 33 (G): C 173.828 173.828 173.643 0.185 RESID 33 (G): CA 45.646 45.646 45.204 0.442 RESID 33 (G): H 8.062 8.062 7.934 0.128 RESID 34 (K): N 117.724 117.724 118.463 -0.739 RESID 34 (K): HA 4.642 4.642 4.698 -0.056 RESID 34 (K): C 175.862 175.862 174.914 0.948 RESID 34 (K): CA 53.061 53.061 54.040 -0.979 RESID 34 (K): CB 34.193 34.193 36.839 -2.646 RESID 34 (K): H 7.561 7.561 7.518 0.043 RESID 35 (S): N 117.079 117.079 116.708 0.371 RESID 35 (S): HA 5.001 5.001 4.779 0.222 RESID 35 (S): C 174.210 174.210 173.851 0.359 RESID 35 (S): CA 57.953 57.953 58.541 -0.588 RESID 35 (S): CB 64.043 64.043 63.831 0.212 RESID 35 (S): H 8.588 8.588 8.614 -0.026 RESID 36 (M): N 117.966 117.966 125.018 -7.052 RESID 36 (M): HA 4.765 4.765 4.586 0.179 RESID 36 (M): C 173.461 173.461 174.732 -1.271 RESID 36 (M): CA 54.055 54.055 53.260 0.795 RESID 36 (M): CB 36.009 36.009 33.806 2.203 RESID 36 (M): H 8.044 8.044 8.132 -0.088 RESID 37 (N): N 122.101 122.101 125.959 -3.858 RESID 37 (N): HA 4.695 4.695 4.630 0.065 RESID 37 (N): C 175.770 175.770 174.498 1.272 RESID 37 (N): CA 54.017 54.017 53.034 0.983 RESID 37 (N): CB 40.984 40.984 38.603 2.381 RESID 37 (N): H 8.753 8.753 8.766 -0.013 RESID 38 (M): N 122.627 122.627 126.624 -3.997 RESID 38 (M): HA 4.623 4.623 4.823 -0.200 RESID 38 (M): CA 54.093 54.093 52.938 1.155 RESID 38 (M): CB 38.708 38.708 33.485 5.223 RESID 38 (M): H 8.133 8.133 7.769 0.364 RESID 39 (P): HA 4.280 4.280 4.239 0.041 RESID 39 (P): C 175.831 175.831 176.579 -0.748 RESID 39 (P): CA 62.654 62.654 63.049 -0.395 RESID 39 (P): CB 32.456 32.456 32.142 0.314 RESID 40 (E): N 120.437 120.437 123.642 -3.205 RESID 40 (E): HA 3.696 3.696 4.196 -0.500 RESID 40 (E): C 177.757 177.757 177.190 0.567 RESID 40 (E): CA 57.800 57.800 56.742 1.058 RESID 40 (E): CB 30.008 30.008 28.988 1.020 RESID 40 (E): H 8.322 8.322 8.528 -0.206 RESID 41 (G): N 112.092 112.092 114.303 -2.211 RESID 41 (G): C 173.935 173.935 174.667 -0.732 RESID 41 (G): CA 44.805 44.805 44.837 -0.032 RESID 41 (G): H 9.188 9.188 8.568 0.620 RESID 42 (K): N 120.325 120.325 124.257 -3.932 RESID 42 (K): HA 4.248 4.248 4.250 -0.002 RESID 42 (K): C 175.755 175.755 176.874 -1.119 RESID 42 (K): CA 55.698 55.698 55.785 -0.087 RESID 42 (K): CB 32.851 32.851 31.076 1.775 RESID 42 (K): H 6.967 6.967 7.705 -0.738 RESID 43 (V): N 124.724 124.724 122.617 2.107 RESID 43 (V): HA 3.977 3.977 3.697 0.280 RESID 43 (V): C 175.770 175.770 176.194 -0.424 RESID 43 (V): CA 63.610 63.610 64.395 -0.785 RESID 43 (V): CB 31.982 31.982 31.268 0.714 RESID 43 (V): H 8.572 8.572 8.499 0.073 RESID 44 (M): N 127.278 127.278 128.040 -0.762 RESID 44 (M): HA 4.545 4.545 4.793 -0.248 RESID 44 (M): C 173.522 173.522 174.759 -1.237 RESID 44 (M): CA 53.558 53.558 54.678 -1.120 RESID 44 (M): CB 34.351 34.351 35.264 -0.913 RESID 44 (M): H 8.963 8.963 8.894 0.069 RESID 45 (E): N 122.374 122.374 123.398 -1.024 RESID 45 (E): HA 5.109 5.109 5.120 -0.011 RESID 45 (E): C 176.320 176.320 176.646 -0.326 RESID 45 (E): CA 54.743 54.743 53.935 0.808 RESID 45 (E): CB 31.982 31.982 32.350 -0.368 RESID 45 (E): H 8.668 8.668 8.770 -0.102 RESID 46 (T): N 116.696 116.696 117.822 -1.126 RESID 46 (T): HA 4.757 4.757 4.957 -0.200 RESID 46 (T): C 176.657 176.657 175.908 0.749 RESID 46 (T): CA 61.317 61.317 60.637 0.680 RESID 46 (T): CB 70.203 70.203 70.704 -0.501 RESID 46 (T): H 9.083 9.083 8.163 0.920 RESID 47 (R): N 119.546 119.546 119.991 -0.445 RESID 47 (R): HA 4.016 4.016 4.106 -0.090 RESID 47 (R): C 176.519 176.519 177.487 -0.968 RESID 47 (R): CA 59.291 59.291 59.212 0.079 RESID 47 (R): CB 29.692 29.692 30.107 -0.415 RESID 47 (R): H 8.580 8.580 8.214 0.366 RESID 48 (D): N 114.579 114.579 115.127 -0.548 RESID 48 (D): HA 4.709 4.709 4.644 0.065 RESID 48 (D): C 176.519 176.519 177.010 -0.491 RESID 48 (D): CA 53.443 53.443 54.017 -0.573 RESID 48 (D): CB 40.432 40.432 40.037 0.395 RESID 48 (D): H 7.884 7.884 8.299 -0.415 RESID 49 (G): N 107.958 107.958 108.571 -0.613 RESID 49 (G): C 174.547 174.547 174.506 0.041 RESID 49 (G): CA 45.264 45.264 45.347 -0.083 RESID 49 (G): H 7.838 7.838 7.554 0.284 RESID 50 (T): N 118.527 118.527 117.694 0.833 RESID 50 (T): HA 4.100 4.100 4.287 -0.187 RESID 50 (T): C 173.339 173.339 173.684 -0.345 RESID 50 (T): CA 63.381 63.381 62.490 0.891 RESID 50 (T): CB 68.781 68.781 69.793 -1.012 RESID 50 (T): H 7.783 7.783 8.369 -0.586 RESID 51 (K): N 125.284 125.284 129.991 -4.707 RESID 51 (K): HA 5.071 5.071 4.403 0.668 RESID 51 (K): C 176.137 176.137 175.963 0.174 RESID 51 (K): CA 55.087 55.087 56.147 -1.060 RESID 51 (K): CB 33.324 33.324 32.641 0.683 RESID 51 (K): H 8.569 8.569 8.656 -0.087 RESID 52 (I): N 123.781 123.781 123.796 -0.015 RESID 52 (I): HA 4.172 4.172 4.502 -0.330 RESID 52 (I): C 174.730 174.730 174.564 0.166 RESID 52 (I): CA 59.559 59.559 59.735 -0.176 RESID 52 (I): CB 41.853 41.853 40.281 1.572 RESID 52 (I): H 8.887 8.887 8.295 0.592 RESID 53 (I): N 128.421 128.421 125.995 2.426 RESID 53 (I): HA 4.081 4.081 4.303 -0.222 RESID 53 (I): C 176.412 176.412 175.540 0.872 RESID 53 (I): CA 60.476 60.476 60.375 0.101 RESID 53 (I): CB 37.431 37.431 39.473 -2.042 RESID 53 (I): H 8.567 8.567 8.591 -0.024 RESID 54 (M): N 126.582 126.582 127.905 -1.323 RESID 54 (M): HA 4.282 4.282 4.267 0.015 RESID 54 (M): C 174.547 174.547 175.517 -0.970 RESID 54 (M): CA 56.424 56.424 55.509 0.915 RESID 54 (M): CB 31.587 31.587 30.494 1.093 RESID 54 (M): H 8.886 8.886 8.886 0.000 RESID 55 (K): N 106.838 106.838 126.788 -19.950 RESID 55 (K): HA 4.704 4.704 4.177 0.527 RESID 55 (K): C 175.051 175.051 178.028 -2.977 RESID 55 (K): CA 55.431 55.431 59.099 -3.668 RESID 55 (K): CB 34.193 34.193 32.443 1.750 RESID 55 (K): H 8.559 8.559 8.523 0.036 RESID 56 (G): N 113.486 113.486 107.260 6.226 RESID 56 (G): C 181.029 181.029 174.140 6.889 RESID 56 (G): CA 44.461 44.461 44.764 -0.303 RESID 56 (G): H 9.317 9.317 8.627 0.690 RESID 57 (N): N 112.557 112.557 118.758 -6.201 RESID 57 (N): HA 4.730 4.730 4.519 0.211 RESID 57 (N): C 177.023 177.023 176.106 0.917 RESID 57 (N): CA 53.978 53.978 54.180 -0.202 RESID 57 (N): CB 37.273 37.273 38.929 -1.656 RESID 57 (N): H 8.732 8.732 8.507 0.225 RESID 58 (E): N 123.440 123.440 119.423 4.017 RESID 58 (E): HA 4.374 4.374 4.639 -0.265 RESID 58 (E): C 176.244 176.244 177.281 -1.037 RESID 58 (E): CA 54.743 54.743 54.629 0.114 RESID 58 (E): CB 27.797 27.797 27.417 0.380 RESID 58 (E): H 9.124 9.124 8.339 0.785 RESID 59 (I): N 120.912 120.912 117.185 3.727 RESID 59 (I): HA 3.627 3.627 3.779 -0.152 RESID 59 (I): C 177.360 177.360 176.717 0.643 RESID 59 (I): CA 64.833 64.833 63.691 1.142 RESID 59 (I): CB 37.826 37.826 37.380 0.446 RESID 59 (I): H 7.703 7.703 7.559 0.144 RESID 60 (F): N 119.669 119.669 119.723 -0.054 RESID 60 (F): HA 4.483 4.483 4.350 0.133 RESID 60 (F): C 178.889 178.889 177.368 1.521 RESID 60 (F): CA 60.514 60.514 60.941 -0.428 RESID 60 (F): CB 38.063 38.063 38.409 -0.346 RESID 60 (F): H 7.934 7.934 7.740 0.194 RESID 61 (R): N 119.587 119.587 117.780 1.807 RESID 61 (R): HA 4.037 4.037 3.746 0.291 RESID 61 (R): C 180.051 180.051 177.722 2.329 RESID 61 (R): CA 58.832 58.832 59.077 -0.245 RESID 61 (R): CB 31.597 31.597 29.454 2.143 RESID 61 (R): H 8.133 8.133 8.111 0.022 RESID 62 (L): N 121.008 121.008 119.241 1.767 RESID 62 (L): CA 57.227 57.227 56.490 0.737 RESID 62 (L): CB 41.236 41.236 42.411 -1.175 RESID 62 (L): H 8.517 8.517 7.793 0.724 RESID 70 (H): C 177.253 177.253 174.157 3.096 RESID 71 (S): N 121.301 121.301 114.676 6.625 RESID 71 (S): C 173.461 173.461 174.560 -1.099 RESID 71 (S): CA 58.259 58.259 59.061 -0.802 RESID 71 (S): H 8.652 8.652 8.696 -0.044 RESID 72 (E): N 122.601 122.601 119.994 2.607 RESID 72 (E): C 176.916 176.916 176.234 0.682 RESID 72 (E): CA 54.781 54.781 56.772 -1.990 RESID 72 (E): CB 30.008 30.008 30.440 -0.432 RESID 72 (E): H 8.705 8.705 8.045 0.660 RESID 73 (G): N 110.370 110.370 106.534 3.836 RESID 73 (G): C 173.736 173.736 173.901 -0.165 RESID 73 (G): CA 45.264 45.264 44.985 0.279 RESID 73 (G): H 8.441 8.441 8.999 -0.558 N HA C CA CB H RESID 3 (M): -1.574 ----- ----- 0.101 ----- 0.441 RESID 4 (S): 6.946 ----- 2.025 -0.156 ----- 0.492 RESID 5 (N): -1.378 ----- ----- 0.038 ----- 0.715 RESID 6 (V): 0.455 ----- -0.444 0.827 ----- -0.624 RESID 7 (V): 5.585 0.270 -0.363 -0.103 0.347 0.201 RESID 8 (K): 3.029 0.022 -1.603 -1.181 1.814 -0.412 RESID 9 (T): 1.507 0.234 0.481 0.494 0.998 0.220 RESID 10 (Y): -2.060 0.135 0.156 0.019 1.111 0.974 RESID 11 (D): -2.060 0.134 0.500 -0.423 0.838 -0.124 RESID 12 (L): -2.770 0.387 0.734 -1.378 -1.794 0.513 RESID 13 (Q): -3.877 -0.135 -0.589 0.104 -0.500 -0.107 RESID 14 (D): -2.576 -0.122 0.437 0.173 -0.501 -0.225 RESID 15 (G): 1.349 ----- -0.625 -0.580 ----- 0.137 RESID 16 (S): -2.019 -0.145 -0.599 -0.300 -0.075 0.079 RESID 17 (K): -1.380 0.172 0.708 -0.709 1.813 1.295 RESID 18 (V): -2.841 0.162 8.034 -2.509 1.237 0.395 RESID 19 (H): 6.753 0.053 0.884 0.212 0.577 0.104 RESID 20 (V): 1.016 0.006 2.313 0.820 -0.598 1.618 RESID 21 (F): 0.653 0.211 0.890 1.428 0.493 0.477 RESID 22 (K): 1.758 -0.249 -0.506 1.180 0.565 -0.469 RESID 23 (D): -2.723 -0.248 -0.006 -0.350 -0.591 -0.185 RESID 24 (G): 2.107 ----- -0.325 -0.433 ----- 0.761 RESID 25 (K): -3.176 0.101 -0.633 -0.448 0.596 -0.226 RESID 26 (M): -3.805 1.459 -0.661 -1.103 1.861 -0.238 RESID 27 (G): -1.496 ----- 10.649 -0.584 ----- 0.730 RESID 28 (M): -5.392 0.741 -0.923 -2.377 -1.104 -0.198 RESID 29 (E): -4.064 0.366 -0.165 -0.462 3.300 0.826 RESID 30 (N): -2.453 -0.091 0.319 -2.000 -0.343 1.056 RESID 31 (K): -5.833 -0.185 -0.645 0.198 0.147 -0.101 RESID 32 (F): -1.113 0.253 -0.029 -1.214 -0.220 -0.233 RESID 33 (G): 1.380 ----- 0.185 0.442 ----- 0.128 RESID 34 (K): -0.739 -0.056 0.948 -0.979 -2.646 0.043 RESID 35 (S): 0.371 0.222 0.359 -0.588 0.212 -0.026 RESID 36 (M): -7.052 0.179 -1.271 0.795 2.203 -0.088 RESID 37 (N): -3.858 0.065 1.272 0.983 2.381 -0.013 RESID 38 (M): -3.997 -0.200 ----- 1.155 5.223 0.364 RESID 39 (P): ----- 0.041 -0.748 -0.395 0.314 ----- RESID 40 (E): -3.205 -0.500 0.567 1.058 1.020 -0.206 RESID 41 (G): -2.211 ----- -0.732 -0.032 ----- 0.620 RESID 42 (K): -3.932 -0.002 -1.119 -0.087 1.775 -0.738 RESID 43 (V): 2.107 0.280 -0.424 -0.785 0.714 0.073 RESID 44 (M): -0.762 -0.248 -1.237 -1.120 -0.913 0.069 RESID 45 (E): -1.024 -0.011 -0.326 0.808 -0.368 -0.102 RESID 46 (T): -1.126 -0.200 0.749 0.680 -0.501 0.920 RESID 47 (R): -0.445 -0.090 -0.968 0.079 -0.415 0.366 RESID 48 (D): -0.548 0.065 -0.491 -0.573 0.395 -0.415 RESID 49 (G): -0.613 ----- 0.041 -0.083 ----- 0.284 RESID 50 (T): 0.833 -0.187 -0.345 0.891 -1.012 -0.586 RESID 51 (K): -4.707 0.668 0.174 -1.060 0.683 -0.087 RESID 52 (I): -0.015 -0.330 0.166 -0.176 1.572 0.592 RESID 53 (I): 2.426 -0.222 0.872 0.101 -2.042 -0.024 RESID 54 (M): -1.323 0.015 -0.970 0.915 1.093 0.000 RESID 55 (K): -19.950 0.527 -2.977 -3.668 1.750 0.036 RESID 56 (G): 6.226 ----- 6.889 -0.303 ----- 0.690 RESID 57 (N): -6.201 0.211 0.917 -0.202 -1.656 0.225 RESID 58 (E): 4.017 -0.265 -1.037 0.114 0.380 0.785 RESID 59 (I): 3.727 -0.152 0.643 1.142 0.446 0.144 RESID 60 (F): -0.054 0.133 1.521 -0.428 -0.346 0.194 RESID 61 (R): 1.807 0.291 2.329 -0.245 2.143 0.022 RESID 62 (L): 1.767 ----- ----- 0.737 -1.175 0.724 RESID 70 (H): ----- ----- 3.096 ----- ----- ----- RESID 71 (S): 6.625 ----- -1.099 -0.802 ----- -0.044 RESID 72 (E): 2.607 ----- 0.682 -1.990 -0.432 0.660 RESID 73 (G): 3.836 ----- -0.165 0.279 ----- -0.558 DATA CS_STAT_INFO N RMS: 4.159 ppm Count: 63 Average Difference: 0.816 +/- 4.111 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 64 Average Difference: -0.099 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 2.189 ppm Count: 60 Average Difference: -0.459 +/- 2.158 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 64 Average Difference: 0.208 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 50 Average Difference: -0.415 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 63 Average Difference: -0.191 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 121.657 -4.367 RESID 2 (D): CA 55.038 55.038 53.676 1.361 RESID 2 (D): H 8.582 8.582 7.955 0.627 RESID 3 (M): N 117.021 117.021 121.594 -4.573 RESID 3 (M): CA 58.045 58.045 56.838 1.207 RESID 3 (M): H 8.539 8.539 8.452 0.087 RESID 4 (S): N 121.274 121.274 113.856 7.418 RESID 4 (S): C 176.458 176.458 174.517 1.941 RESID 4 (S): CA 59.826 59.826 59.529 0.297 RESID 4 (S): H 8.699 8.699 8.471 0.228 RESID 5 (N): N 115.377 115.377 115.355 0.022 RESID 5 (N): CA 53.214 53.214 53.567 -0.353 RESID 5 (N): H 8.125 8.125 8.120 0.005 RESID 6 (V): N 121.274 121.274 116.526 4.748 RESID 6 (V): C 175.755 175.755 176.888 -1.133 RESID 6 (V): CA 63.534 63.534 60.148 3.386 RESID 6 (V): H 7.572 7.572 7.434 0.138 RESID 7 (V): N 125.259 125.259 121.046 4.213 RESID 7 (V): HA 4.296 4.296 3.846 0.450 RESID 7 (V): C 175.602 175.602 176.093 -0.491 RESID 7 (V): CA 63.725 63.725 64.435 -0.710 RESID 7 (V): CB 32.784 32.784 32.134 0.650 RESID 7 (V): H 8.572 8.572 8.500 0.072 RESID 8 (K): N 121.875 121.875 118.267 3.608 RESID 8 (K): HA 4.338 4.338 4.241 0.097 RESID 8 (K): C 172.743 172.743 174.240 -1.497 RESID 8 (K): CA 55.507 55.507 56.254 -0.747 RESID 8 (K): CB 36.176 36.176 34.680 1.496 RESID 8 (K): H 7.437 7.437 7.671 -0.234 RESID 9 (T): N 121.187 121.187 119.082 2.105 RESID 9 (T): HA 5.106 5.106 4.874 0.232 RESID 9 (T): C 173.660 173.660 173.289 0.371 RESID 9 (T): CA 61.928 61.928 61.573 0.355 RESID 9 (T): CB 71.703 71.703 70.202 1.501 RESID 9 (T): H 8.041 8.041 7.919 0.122 RESID 10 (Y): N 123.795 123.795 125.436 -1.641 RESID 10 (Y): HA 4.786 4.786 4.614 0.172 RESID 10 (Y): C 174.684 174.684 174.938 -0.254 RESID 10 (Y): CA 56.348 56.348 56.490 -0.142 RESID 10 (Y): CB 40.274 40.274 39.389 0.884 RESID 10 (Y): H 9.078 9.078 7.868 1.210 RESID 11 (D): N 123.002 123.002 125.812 -2.810 RESID 11 (D): HA 4.755 4.755 4.680 0.075 RESID 11 (D): C 176.137 176.137 175.538 0.599 RESID 11 (D): CA 54.666 54.666 54.820 -0.154 RESID 11 (D): CB 41.695 41.695 40.676 1.019 RESID 11 (D): H 8.814 8.814 8.985 -0.171 RESID 12 (L): N 121.896 121.896 123.235 -1.339 RESID 12 (L): HA 4.807 4.807 4.396 0.411 RESID 12 (L): C 179.072 179.072 178.619 0.453 RESID 12 (L): CA 53.940 53.940 55.488 -1.548 RESID 12 (L): CB 40.984 40.984 42.926 -1.942 RESID 12 (L): H 8.606 8.606 7.819 0.787 RESID 13 (Q): N 119.615 119.615 120.200 -0.585 RESID 13 (Q): HA 3.977 3.977 4.108 -0.131 RESID 13 (Q): C 175.923 175.923 176.713 -0.790 RESID 13 (Q): CA 58.488 58.488 58.432 0.056 RESID 13 (Q): CB 28.270 28.270 28.658 -0.388 RESID 13 (Q): H 8.360 8.360 8.329 0.031 RESID 14 (D): N 115.289 115.289 118.647 -3.358 RESID 14 (D): HA 4.487 4.487 4.577 -0.090 RESID 14 (D): C 177.161 177.161 176.528 0.633 RESID 14 (D): CA 53.405 53.405 53.428 -0.023 RESID 14 (D): CB 39.879 39.879 40.171 -0.292 RESID 14 (D): H 7.843 7.843 8.108 -0.265 RESID 15 (G): N 107.917 107.917 106.660 1.257 RESID 15 (G): C 174.333 174.333 173.985 0.348 RESID 15 (G): CA 45.188 45.188 45.519 -0.331 RESID 15 (G): H 7.799 7.799 7.636 0.163 RESID 16 (S): N 116.054 116.054 115.929 0.125 RESID 16 (S): HA 4.405 4.405 4.373 0.032 RESID 16 (S): C 172.146 172.146 173.403 -1.257 RESID 16 (S): CA 58.450 58.450 58.604 -0.154 RESID 16 (S): CB 64.517 64.517 64.103 0.414 RESID 16 (S): H 7.927 7.927 7.802 0.125 RESID 17 (K): N 117.434 117.434 120.730 -3.296 RESID 17 (K): HA 5.183 5.183 5.100 0.083 RESID 17 (K): C 175.724 175.724 175.393 0.331 RESID 17 (K): CA 55.049 55.049 55.358 -0.310 RESID 17 (K): CB 37.668 37.668 36.425 1.243 RESID 17 (K): H 9.127 9.127 7.875 1.252 RESID 18 (V): N 117.543 117.543 122.495 -4.952 RESID 18 (V): HA 5.015 5.015 4.853 0.162 RESID 18 (V): C 183.445 183.445 175.316 8.129 RESID 18 (V): CA 58.679 58.679 60.847 -2.168 RESID 18 (V): CB 34.509 34.509 32.793 1.716 RESID 18 (V): H 8.580 8.580 8.167 0.413 RESID 19 (H): N 128.371 128.371 121.163 7.208 RESID 19 (H): HA 5.006 5.006 4.980 0.026 RESID 19 (H): C 174.302 174.302 173.029 1.273 RESID 19 (H): CA 54.590 54.590 54.355 0.235 RESID 19 (H): CB 33.087 33.087 32.098 0.989 RESID 19 (H): H 8.901 8.901 8.859 0.042 RESID 20 (V): N 123.150 123.150 122.440 0.710 RESID 20 (V): HA 4.446 4.446 4.433 0.013 RESID 20 (V): C 176.045 176.045 173.741 2.304 RESID 20 (V): CA 61.508 61.508 60.217 1.291 RESID 20 (V): CB 32.614 32.614 33.818 -1.204 RESID 20 (V): H 9.351 9.351 7.675 1.676 RESID 21 (F): N 124.942 124.942 124.183 0.759 RESID 21 (F): HA 4.886 4.886 4.687 0.199 RESID 21 (F): C 178.613 178.613 177.585 1.028 RESID 21 (F): CA 58.718 58.718 56.810 1.908 RESID 21 (F): CB 40.669 40.669 39.947 0.722 RESID 21 (F): H 9.324 9.324 8.756 0.568 RESID 22 (K): N 122.104 122.104 120.997 1.107 RESID 22 (K): HA 3.939 3.939 4.101 -0.162 RESID 22 (K): C 175.969 175.969 176.468 -0.499 RESID 22 (K): CA 59.864 59.864 58.695 1.169 RESID 22 (K): CB 32.614 32.614 32.079 0.535 RESID 22 (K): H 8.411 8.411 8.839 -0.428 RESID 23 (D): N 114.797 114.797 117.130 -2.333 RESID 23 (D): HA 4.489 4.489 4.608 -0.119 RESID 23 (D): C 176.794 176.794 176.788 0.006 RESID 23 (D): CA 53.405 53.405 54.228 -0.823 RESID 23 (D): CB 39.642 39.642 40.359 -0.717 RESID 23 (D): H 8.006 8.006 8.105 -0.099 RESID 24 (G): N 109.105 109.105 108.831 0.274 RESID 24 (G): C 173.844 173.844 174.126 -0.282 RESID 24 (G): CA 44.996 44.996 45.368 -0.372 RESID 24 (G): H 8.346 8.346 7.648 0.698 RESID 25 (K): N 117.557 117.557 119.991 -2.434 RESID 25 (K): HA 4.354 4.354 4.329 0.025 RESID 25 (K): C 175.862 175.862 176.544 -0.682 RESID 25 (K): CA 56.178 56.178 56.502 -0.324 RESID 25 (K): CB 33.640 33.640 33.143 0.497 RESID 25 (K): H 7.584 7.584 7.752 -0.168 RESID 26 (M): N 116.628 116.628 120.284 -3.656 RESID 26 (M): HA 5.995 5.995 4.492 1.504 RESID 26 (M): C 175.724 175.724 176.138 -0.414 RESID 26 (M): CA 55.469 55.469 56.698 -1.229 RESID 26 (M): CB 36.562 36.562 34.873 1.689 RESID 26 (M): H 8.599 8.599 8.787 -0.188 RESID 27 (G): N 104.570 104.570 105.391 -0.821 RESID 27 (G): C 183.552 183.552 172.707 10.845 RESID 27 (G): CA 44.461 44.461 45.048 -0.587 RESID 27 (G): H 9.063 9.063 8.289 0.774 RESID 28 (M): N 119.860 119.860 124.716 -4.856 RESID 28 (M): HA 5.302 5.302 4.678 0.624 RESID 28 (M): C 173.431 173.431 174.566 -1.135 RESID 28 (M): CA 52.106 52.106 54.178 -2.072 RESID 28 (M): CB 31.508 31.508 32.220 -0.712 RESID 28 (M): H 8.751 8.751 8.998 -0.247 RESID 29 (E): N 123.440 123.440 125.594 -2.154 RESID 29 (E): HA 5.007 5.007 4.945 0.062 RESID 29 (E): C 175.479 175.479 176.158 -0.679 RESID 29 (E): CA 54.099 54.099 54.808 -0.709 RESID 29 (E): CB 34.430 34.430 29.774 4.656 RESID 29 (E): H 8.904 8.904 7.931 0.973 RESID 30 (N): N 123.219 123.219 122.913 0.306 RESID 30 (N): HA 4.623 4.623 4.687 -0.064 RESID 30 (N): C 176.886 176.886 176.667 0.219 RESID 30 (N): CA 51.418 51.418 52.951 -1.533 RESID 30 (N): CB 39.168 39.168 39.902 -0.734 RESID 30 (N): H 9.339 9.339 7.942 1.397 RESID 31 (K): N 116.491 116.491 118.291 -1.800 RESID 31 (K): HA 3.942 3.942 4.231 -0.289 RESID 31 (K): C 175.663 175.663 176.695 -1.032 RESID 31 (K): CA 58.106 58.106 58.144 -0.038 RESID 31 (K): CB 31.429 31.429 32.054 -0.625 RESID 31 (K): H 8.512 8.512 8.617 -0.105 RESID 32 (F): N 117.885 117.885 119.223 -1.338 RESID 32 (F): HA 4.755 4.755 4.565 0.190 RESID 32 (F): C 176.060 176.060 176.096 -0.036 RESID 32 (F): CA 56.577 56.577 57.538 -0.961 RESID 32 (F): CB 38.852 38.852 38.509 0.343 RESID 32 (F): H 7.507 7.507 7.999 -0.492 RESID 33 (G): N 108.245 108.245 107.591 0.654 RESID 33 (G): C 173.828 173.828 174.008 -0.180 RESID 33 (G): CA 45.646 45.646 45.614 0.032 RESID 33 (G): H 8.062 8.062 7.661 0.401 RESID 34 (K): N 117.724 117.724 119.404 -1.680 RESID 34 (K): HA 4.642 4.642 4.736 -0.094 RESID 34 (K): C 175.862 175.862 175.549 0.313 RESID 34 (K): CA 53.061 53.061 54.353 -1.292 RESID 34 (K): CB 34.193 34.193 34.093 0.100 RESID 34 (K): H 7.561 7.561 7.902 -0.341 RESID 35 (S): N 117.079 117.079 115.665 1.414 RESID 35 (S): HA 5.001 5.001 5.023 -0.022 RESID 35 (S): C 174.210 174.210 174.328 -0.118 RESID 35 (S): CA 57.953 57.953 57.510 0.443 RESID 35 (S): CB 64.043 64.043 64.180 -0.137 RESID 35 (S): H 8.588 8.588 8.416 0.172 RESID 36 (M): N 117.966 117.966 124.241 -6.275 RESID 36 (M): HA 4.765 4.765 4.529 0.236 RESID 36 (M): C 173.461 173.461 175.324 -1.863 RESID 36 (M): CA 54.055 54.055 53.533 0.522 RESID 36 (M): CB 36.009 36.009 32.773 3.236 RESID 36 (M): H 8.044 8.044 8.196 -0.152 RESID 37 (N): N 122.101 122.101 124.714 -2.613 RESID 37 (N): HA 4.695 4.695 4.627 0.068 RESID 37 (N): C 175.770 175.770 174.681 1.089 RESID 37 (N): CA 54.017 54.017 53.460 0.557 RESID 37 (N): CB 40.984 40.984 38.772 2.212 RESID 37 (N): H 8.753 8.753 8.806 -0.053 RESID 38 (M): N 122.627 122.627 127.231 -4.604 RESID 38 (M): HA 4.623 4.623 4.842 -0.219 RESID 38 (M): CA 54.093 54.093 52.750 1.343 RESID 38 (M): CB 38.708 38.708 33.984 4.724 RESID 38 (M): H 8.133 8.133 7.964 0.169 RESID 39 (P): HA 4.280 4.280 4.303 -0.023 RESID 39 (P): C 175.831 175.831 176.508 -0.677 RESID 39 (P): CA 62.654 62.654 63.196 -0.542 RESID 39 (P): CB 32.456 32.456 32.337 0.119 RESID 40 (E): N 120.437 120.437 122.737 -2.300 RESID 40 (E): HA 3.696 3.696 4.344 -0.648 RESID 40 (E): C 177.757 177.757 176.944 0.813 RESID 40 (E): CA 57.800 57.800 56.329 1.471 RESID 40 (E): CB 30.008 30.008 28.842 1.166 RESID 40 (E): H 8.322 8.322 8.655 -0.333 RESID 41 (G): N 112.092 112.092 114.094 -2.002 RESID 41 (G): C 173.935 173.935 174.365 -0.430 RESID 41 (G): CA 44.805 44.805 45.211 -0.406 RESID 41 (G): H 9.188 9.188 8.336 0.852 RESID 42 (K): N 120.325 120.325 123.497 -3.172 RESID 42 (K): HA 4.248 4.248 4.304 -0.056 RESID 42 (K): C 175.755 175.755 176.461 -0.706 RESID 42 (K): CA 55.698 55.698 55.758 -0.060 RESID 42 (K): CB 32.851 32.851 31.203 1.648 RESID 42 (K): H 6.967 6.967 7.687 -0.720 RESID 43 (V): N 124.724 124.724 123.241 1.483 RESID 43 (V): HA 3.977 3.977 3.666 0.311 RESID 43 (V): C 175.770 175.770 175.685 0.085 RESID 43 (V): CA 63.610 63.610 64.233 -0.623 RESID 43 (V): CB 31.982 31.982 31.743 0.239 RESID 43 (V): H 8.572 8.572 8.169 0.403 RESID 44 (M): N 127.278 127.278 126.768 0.510 RESID 44 (M): HA 4.545 4.545 4.767 -0.222 RESID 44 (M): C 173.522 173.522 174.484 -0.962 RESID 44 (M): CA 53.558 53.558 54.497 -0.939 RESID 44 (M): CB 34.351 34.351 35.428 -1.077 RESID 44 (M): H 8.963 8.963 8.790 0.173 RESID 45 (E): N 122.374 122.374 123.875 -1.501 RESID 45 (E): HA 5.109 5.109 5.230 -0.121 RESID 45 (E): C 176.320 176.320 176.434 -0.114 RESID 45 (E): CA 54.743 54.743 54.007 0.736 RESID 45 (E): CB 31.982 31.982 32.209 -0.227 RESID 45 (E): H 8.668 8.668 8.918 -0.250 RESID 46 (T): N 116.696 116.696 117.084 -0.388 RESID 46 (T): HA 4.757 4.757 4.962 -0.205 RESID 46 (T): C 176.657 176.657 176.794 -0.137 RESID 46 (T): CA 61.317 61.317 61.075 0.242 RESID 46 (T): CB 70.203 70.203 70.401 -0.198 RESID 46 (T): H 9.083 9.083 8.342 0.741 RESID 47 (R): N 119.546 119.546 121.267 -1.721 RESID 47 (R): HA 4.016 4.016 4.132 -0.116 RESID 47 (R): C 176.519 176.519 177.719 -1.200 RESID 47 (R): CA 59.291 59.291 59.221 0.070 RESID 47 (R): CB 29.692 29.692 30.125 -0.433 RESID 47 (R): H 8.580 8.580 8.466 0.114 RESID 48 (D): N 114.579 114.579 115.492 -0.913 RESID 48 (D): HA 4.709 4.709 4.610 0.099 RESID 48 (D): C 176.519 176.519 176.851 -0.332 RESID 48 (D): CA 53.443 53.443 54.201 -0.758 RESID 48 (D): CB 40.432 40.432 40.345 0.087 RESID 48 (D): H 7.884 7.884 8.368 -0.484 RESID 49 (G): N 107.958 107.958 108.930 -0.972 RESID 49 (G): C 174.547 174.547 174.201 0.346 RESID 49 (G): CA 45.264 45.264 45.290 -0.026 RESID 49 (G): H 7.838 7.838 7.622 0.216 RESID 50 (T): N 118.527 118.527 117.407 1.120 RESID 50 (T): HA 4.100 4.100 4.341 -0.241 RESID 50 (T): C 173.339 173.339 173.416 -0.077 RESID 50 (T): CA 63.381 63.381 61.941 1.440 RESID 50 (T): CB 68.781 68.781 70.015 -1.234 RESID 50 (T): H 7.783 7.783 8.097 -0.314 RESID 51 (K): N 125.284 125.284 130.252 -4.968 RESID 51 (K): HA 5.071 5.071 4.449 0.622 RESID 51 (K): C 176.137 176.137 175.913 0.224 RESID 51 (K): CA 55.087 55.087 56.300 -1.213 RESID 51 (K): CB 33.324 33.324 32.620 0.704 RESID 51 (K): H 8.569 8.569 8.674 -0.105 RESID 52 (I): N 123.781 123.781 124.372 -0.591 RESID 52 (I): HA 4.172 4.172 4.489 -0.317 RESID 52 (I): C 174.730 174.730 174.583 0.147 RESID 52 (I): CA 59.559 59.559 59.544 0.015 RESID 52 (I): CB 41.853 41.853 40.138 1.716 RESID 52 (I): H 8.887 8.887 8.805 0.082 RESID 53 (I): N 128.421 128.421 125.222 3.199 RESID 53 (I): HA 4.081 4.081 4.257 -0.176 RESID 53 (I): C 176.412 176.412 176.128 0.284 RESID 53 (I): CA 60.476 60.476 59.641 0.835 RESID 53 (I): CB 37.431 37.431 38.666 -1.235 RESID 53 (I): H 8.567 8.567 8.532 0.035 RESID 54 (M): N 126.582 126.582 126.863 -0.281 RESID 54 (M): HA 4.282 4.282 4.329 -0.047 RESID 54 (M): C 174.547 174.547 175.715 -1.168 RESID 54 (M): CA 56.424 56.424 54.921 1.503 RESID 54 (M): CB 31.587 31.587 30.325 1.262 RESID 54 (M): H 8.886 8.886 8.839 0.047 RESID 55 (K): N 106.838 106.838 126.729 -19.891 RESID 55 (K): HA 4.704 4.704 4.219 0.485 RESID 55 (K): C 175.051 175.051 178.679 -3.628 RESID 55 (K): CA 55.431 55.431 59.277 -3.846 RESID 55 (K): CB 34.193 34.193 32.560 1.633 RESID 55 (K): H 8.559 8.559 8.475 0.084 RESID 56 (G): N 113.486 113.486 107.348 6.138 RESID 56 (G): C 181.029 181.029 174.339 6.690 RESID 56 (G): CA 44.461 44.461 44.603 -0.142 RESID 56 (G): H 9.317 9.317 8.711 0.606 RESID 57 (N): N 112.557 112.557 118.691 -6.134 RESID 57 (N): HA 4.730 4.730 4.501 0.229 RESID 57 (N): C 177.023 177.023 176.222 0.801 RESID 57 (N): CA 53.978 53.978 54.980 -1.002 RESID 57 (N): CB 37.273 37.273 38.823 -1.550 RESID 57 (N): H 8.732 8.732 8.397 0.335 RESID 58 (E): N 123.440 123.440 120.659 2.781 RESID 58 (E): HA 4.374 4.374 4.364 0.010 RESID 58 (E): C 176.244 176.244 177.196 -0.952 RESID 58 (E): CA 54.743 54.743 55.336 -0.593 RESID 58 (E): CB 27.797 27.797 27.336 0.461 RESID 58 (E): H 9.124 9.124 8.409 0.715 RESID 59 (I): N 120.912 120.912 118.108 2.804 RESID 59 (I): HA 3.627 3.627 3.883 -0.256 RESID 59 (I): C 177.360 177.360 176.925 0.435 RESID 59 (I): CA 64.833 64.833 63.971 0.862 RESID 59 (I): CB 37.826 37.826 37.381 0.445 RESID 59 (I): H 7.703 7.703 7.934 -0.231 RESID 60 (F): N 119.669 119.669 121.355 -1.686 RESID 60 (F): HA 4.483 4.483 4.576 -0.093 RESID 60 (F): C 178.889 178.889 176.134 2.755 RESID 60 (F): CA 60.514 60.514 60.484 0.030 RESID 60 (F): CB 38.063 38.063 39.076 -1.013 RESID 60 (F): H 7.934 7.934 8.122 -0.188 RESID 61 (R): N 119.587 119.587 117.706 1.881 RESID 61 (R): HA 4.037 4.037 4.057 -0.020 RESID 61 (R): C 180.051 180.051 178.013 2.038 RESID 61 (R): CA 58.832 58.832 58.250 0.582 RESID 61 (R): CB 31.597 31.597 29.491 2.106 RESID 61 (R): H 8.133 8.133 7.843 0.290 RESID 62 (L): N 121.008 121.008 118.085 2.923 RESID 62 (L): CA 57.227 57.227 56.782 0.445 RESID 62 (L): CB 41.236 41.236 42.316 -1.080 RESID 62 (L): H 8.517 8.517 7.875 0.642 RESID 70 (H): C 177.253 177.253 173.600 3.653 RESID 71 (S): N 121.301 121.301 115.545 5.756 RESID 71 (S): C 173.461 173.461 174.268 -0.807 RESID 71 (S): CA 58.259 58.259 59.308 -1.049 RESID 71 (S): H 8.652 8.652 8.648 0.004 RESID 72 (E): N 122.601 122.601 121.945 0.656 RESID 72 (E): C 176.916 176.916 175.917 0.999 RESID 72 (E): CA 54.781 54.781 56.819 -2.038 RESID 72 (E): CB 30.008 30.008 30.306 -0.298 RESID 72 (E): H 8.705 8.705 8.307 0.398 RESID 73 (G): N 110.370 110.370 109.483 0.887 RESID 73 (G): C 173.736 173.736 174.905 -1.169 RESID 73 (G): CA 45.264 45.264 45.649 -0.385 RESID 73 (G): H 8.441 8.441 8.253 0.188 N HA C CA CB H RESID 3 (M): -4.573 ----- ----- 1.207 ----- 0.087 RESID 4 (S): 7.418 ----- 1.941 0.297 ----- 0.228 RESID 5 (N): 0.022 ----- ----- -0.353 ----- 0.005 RESID 6 (V): 4.748 ----- -1.133 3.386 ----- 0.138 RESID 7 (V): 4.213 0.450 -0.491 -0.710 0.650 0.072 RESID 8 (K): 3.608 0.097 -1.497 -0.747 1.496 -0.234 RESID 9 (T): 2.105 0.232 0.371 0.355 1.501 0.122 RESID 10 (Y): -1.641 0.172 -0.254 -0.142 0.884 1.210 RESID 11 (D): -2.810 0.075 0.599 -0.154 1.019 -0.171 RESID 12 (L): -1.339 0.411 0.453 -1.548 -1.942 0.787 RESID 13 (Q): -0.585 -0.131 -0.790 0.056 -0.388 0.031 RESID 14 (D): -3.358 -0.090 0.633 -0.023 -0.292 -0.265 RESID 15 (G): 1.257 ----- 0.348 -0.331 ----- 0.163 RESID 16 (S): 0.125 0.032 -1.257 -0.154 0.414 0.125 RESID 17 (K): -3.296 0.083 0.331 -0.310 1.243 1.252 RESID 18 (V): -4.952 0.162 8.129 -2.168 1.716 0.413 RESID 19 (H): 7.208 0.026 1.273 0.235 0.989 0.042 RESID 20 (V): 0.710 0.013 2.304 1.291 -1.204 1.676 RESID 21 (F): 0.759 0.199 1.028 1.908 0.722 0.568 RESID 22 (K): 1.107 -0.162 -0.499 1.169 0.535 -0.428 RESID 23 (D): -2.333 -0.119 0.006 -0.823 -0.717 -0.099 RESID 24 (G): 0.274 ----- -0.282 -0.372 ----- 0.698 RESID 25 (K): -2.434 0.025 -0.682 -0.324 0.497 -0.168 RESID 26 (M): -3.656 1.504 -0.414 -1.229 1.689 -0.188 RESID 27 (G): -0.821 ----- 10.845 -0.587 ----- 0.774 RESID 28 (M): -4.856 0.624 -1.135 -2.072 -0.712 -0.247 RESID 29 (E): -2.154 0.062 -0.679 -0.709 4.656 0.973 RESID 30 (N): 0.306 -0.064 0.219 -1.533 -0.734 1.397 RESID 31 (K): -1.800 -0.289 -1.032 -0.038 -0.625 -0.105 RESID 32 (F): -1.338 0.190 -0.036 -0.961 0.343 -0.492 RESID 33 (G): 0.654 ----- -0.180 0.032 ----- 0.401 RESID 34 (K): -1.680 -0.094 0.313 -1.292 0.100 -0.341 RESID 35 (S): 1.414 -0.022 -0.118 0.443 -0.137 0.172 RESID 36 (M): -6.275 0.236 -1.863 0.522 3.236 -0.152 RESID 37 (N): -2.613 0.068 1.089 0.557 2.212 -0.053 RESID 38 (M): -4.604 -0.219 ----- 1.343 4.724 0.169 RESID 39 (P): ----- -0.023 -0.677 -0.542 0.119 ----- RESID 40 (E): -2.300 -0.648 0.813 1.471 1.166 -0.333 RESID 41 (G): -2.002 ----- -0.430 -0.406 ----- 0.852 RESID 42 (K): -3.172 -0.056 -0.706 -0.060 1.648 -0.720 RESID 43 (V): 1.483 0.311 0.085 -0.623 0.239 0.403 RESID 44 (M): 0.510 -0.222 -0.962 -0.939 -1.077 0.173 RESID 45 (E): -1.501 -0.121 -0.114 0.736 -0.227 -0.250 RESID 46 (T): -0.388 -0.205 -0.137 0.242 -0.198 0.741 RESID 47 (R): -1.721 -0.116 -1.200 0.070 -0.433 0.114 RESID 48 (D): -0.913 0.099 -0.332 -0.758 0.087 -0.484 RESID 49 (G): -0.972 ----- 0.346 -0.026 ----- 0.216 RESID 50 (T): 1.120 -0.241 -0.077 1.440 -1.234 -0.314 RESID 51 (K): -4.968 0.622 0.224 -1.213 0.704 -0.105 RESID 52 (I): -0.591 -0.317 0.147 0.015 1.716 0.082 RESID 53 (I): 3.199 -0.176 0.284 0.835 -1.235 0.035 RESID 54 (M): -0.281 -0.047 -1.168 1.503 1.262 0.047 RESID 55 (K): -19.891 0.485 -3.628 -3.846 1.633 0.084 RESID 56 (G): 6.138 ----- 6.690 -0.142 ----- 0.606 RESID 57 (N): -6.134 0.229 0.801 -1.002 -1.550 0.335 RESID 58 (E): 2.781 0.010 -0.952 -0.593 0.461 0.715 RESID 59 (I): 2.804 -0.256 0.435 0.862 0.445 -0.231 RESID 60 (F): -1.686 -0.093 2.755 0.030 -1.013 -0.188 RESID 61 (R): 1.881 -0.020 2.038 0.582 2.106 0.290 RESID 62 (L): 2.923 ----- ----- 0.445 -1.080 0.642 RESID 70 (H): ----- ----- 3.653 ----- ----- ----- RESID 71 (S): 5.756 ----- -0.807 -1.049 ----- 0.004 RESID 72 (E): 0.656 ----- 0.999 -2.038 -0.298 0.398 RESID 73 (G): 0.887 ----- -1.169 -0.385 ----- 0.188 DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 63 Average Difference: 0.666 +/- 3.961 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 64 Average Difference: -0.102 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 2.255 ppm Count: 60 Average Difference: -0.408 +/- 2.237 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 64 Average Difference: 0.122 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 50 Average Difference: -0.502 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 63 Average Difference: -0.198 +/- 0.482 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 120.023 -2.733 RESID 2 (D): CA 55.038 55.038 54.923 0.115 RESID 2 (D): H 8.582 8.582 8.456 0.126 RESID 3 (M): N 117.021 117.021 120.986 -3.965 RESID 3 (M): CA 58.045 58.045 58.018 0.027 RESID 3 (M): H 8.539 8.539 8.596 -0.057 RESID 4 (S): N 121.274 121.274 114.264 7.010 RESID 4 (S): C 176.458 176.458 174.768 1.690 RESID 4 (S): CA 59.826 59.826 60.066 -0.239 RESID 4 (S): H 8.699 8.699 8.013 0.686 RESID 5 (N): N 115.377 115.377 115.385 -0.008 RESID 5 (N): CA 53.214 53.214 53.663 -0.449 RESID 5 (N): H 8.125 8.125 8.423 -0.298 RESID 6 (V): N 121.274 121.274 115.404 5.870 RESID 6 (V): C 175.755 175.755 175.643 0.112 RESID 6 (V): CA 63.534 63.534 63.392 0.141 RESID 6 (V): H 7.572 7.572 7.633 -0.061 RESID 7 (V): N 125.259 125.259 117.531 7.728 RESID 7 (V): HA 4.296 4.296 4.489 -0.193 RESID 7 (V): C 175.602 175.602 174.462 1.140 RESID 7 (V): CA 63.725 63.725 60.678 3.046 RESID 7 (V): CB 32.784 32.784 33.966 -1.182 RESID 7 (V): H 8.572 8.572 8.113 0.459 RESID 8 (K): N 121.875 121.875 122.745 -0.870 RESID 8 (K): HA 4.338 4.338 4.397 -0.059 RESID 8 (K): C 172.743 172.743 174.449 -1.706 RESID 8 (K): CA 55.507 55.507 56.487 -0.980 RESID 8 (K): CB 36.176 36.176 34.799 1.377 RESID 8 (K): H 7.437 7.437 8.446 -1.009 RESID 9 (T): N 121.187 121.187 120.514 0.673 RESID 9 (T): HA 5.106 5.106 4.926 0.180 RESID 9 (T): C 173.660 173.660 173.051 0.609 RESID 9 (T): CA 61.928 61.928 61.748 0.180 RESID 9 (T): CB 71.703 71.703 70.107 1.596 RESID 9 (T): H 8.041 8.041 7.919 0.122 RESID 10 (Y): N 123.795 123.795 126.302 -2.507 RESID 10 (Y): HA 4.786 4.786 4.598 0.188 RESID 10 (Y): C 174.684 174.684 174.999 -0.315 RESID 10 (Y): CA 56.348 56.348 56.968 -0.620 RESID 10 (Y): CB 40.274 40.274 39.167 1.107 RESID 10 (Y): H 9.078 9.078 8.184 0.894 RESID 11 (D): N 123.002 123.002 126.316 -3.314 RESID 11 (D): HA 4.755 4.755 4.573 0.182 RESID 11 (D): C 176.137 176.137 175.847 0.290 RESID 11 (D): CA 54.666 54.666 54.711 -0.045 RESID 11 (D): CB 41.695 41.695 40.040 1.655 RESID 11 (D): H 8.814 8.814 8.879 -0.065 RESID 12 (L): N 121.896 121.896 122.204 -0.308 RESID 12 (L): HA 4.807 4.807 4.401 0.406 RESID 12 (L): C 179.072 179.072 178.845 0.227 RESID 12 (L): CA 53.940 53.940 55.995 -2.055 RESID 12 (L): CB 40.984 40.984 42.748 -1.764 RESID 12 (L): H 8.606 8.606 8.098 0.508 RESID 13 (Q): N 119.615 119.615 121.232 -1.617 RESID 13 (Q): HA 3.977 3.977 4.156 -0.179 RESID 13 (Q): C 175.923 175.923 176.678 -0.755 RESID 13 (Q): CA 58.488 58.488 58.368 0.120 RESID 13 (Q): CB 28.270 28.270 28.703 -0.433 RESID 13 (Q): H 8.360 8.360 8.644 -0.284 RESID 14 (D): N 115.289 115.289 119.640 -4.351 RESID 14 (D): HA 4.487 4.487 4.611 -0.124 RESID 14 (D): C 177.161 177.161 176.511 0.650 RESID 14 (D): CA 53.405 53.405 53.412 -0.007 RESID 14 (D): CB 39.879 39.879 40.500 -0.621 RESID 14 (D): H 7.843 7.843 8.171 -0.328 RESID 15 (G): N 107.917 107.917 106.641 1.276 RESID 15 (G): C 174.333 174.333 174.302 0.031 RESID 15 (G): CA 45.188 45.188 45.711 -0.523 RESID 15 (G): H 7.799 7.799 7.716 0.083 RESID 16 (S): N 116.054 116.054 115.014 1.040 RESID 16 (S): HA 4.405 4.405 4.584 -0.179 RESID 16 (S): C 172.146 172.146 173.584 -1.438 RESID 16 (S): CA 58.450 58.450 58.106 0.344 RESID 16 (S): CB 64.517 64.517 64.336 0.181 RESID 16 (S): H 7.927 7.927 7.691 0.236 RESID 17 (K): N 117.434 117.434 119.931 -2.497 RESID 17 (K): HA 5.183 5.183 5.018 0.165 RESID 17 (K): C 175.724 175.724 175.633 0.091 RESID 17 (K): CA 55.049 55.049 55.678 -0.629 RESID 17 (K): CB 37.668 37.668 36.515 1.153 RESID 17 (K): H 9.127 9.127 7.792 1.335 RESID 18 (V): N 117.543 117.543 123.282 -5.739 RESID 18 (V): HA 5.015 5.015 4.687 0.328 RESID 18 (V): C 183.445 183.445 175.089 8.356 RESID 18 (V): CA 58.679 58.679 61.759 -3.080 RESID 18 (V): CB 34.509 34.509 33.208 1.301 RESID 18 (V): H 8.580 8.580 8.126 0.454 RESID 19 (H): N 128.371 128.371 122.998 5.373 RESID 19 (H): HA 5.006 5.006 5.056 -0.050 RESID 19 (H): C 174.302 174.302 173.153 1.149 RESID 19 (H): CA 54.590 54.590 54.561 0.029 RESID 19 (H): CB 33.087 33.087 32.286 0.801 RESID 19 (H): H 8.901 8.901 8.770 0.131 RESID 20 (V): N 123.150 123.150 122.376 0.774 RESID 20 (V): HA 4.446 4.446 4.392 0.054 RESID 20 (V): C 176.045 176.045 173.279 2.766 RESID 20 (V): CA 61.508 61.508 59.698 1.810 RESID 20 (V): CB 32.614 32.614 33.328 -0.714 RESID 20 (V): H 9.351 9.351 7.721 1.630 RESID 21 (F): N 124.942 124.942 121.970 2.972 RESID 21 (F): HA 4.886 4.886 4.603 0.283 RESID 21 (F): C 178.613 178.613 177.663 0.950 RESID 21 (F): CA 58.718 58.718 57.078 1.640 RESID 21 (F): CB 40.669 40.669 40.032 0.637 RESID 21 (F): H 9.324 9.324 8.513 0.811 RESID 22 (K): N 122.104 122.104 120.585 1.519 RESID 22 (K): HA 3.939 3.939 4.151 -0.212 RESID 22 (K): C 175.969 175.969 176.916 -0.947 RESID 22 (K): CA 59.864 59.864 58.700 1.164 RESID 22 (K): CB 32.614 32.614 32.302 0.312 RESID 22 (K): H 8.411 8.411 8.751 -0.340 RESID 23 (D): N 114.797 114.797 117.390 -2.593 RESID 23 (D): HA 4.489 4.489 4.584 -0.095 RESID 23 (D): C 176.794 176.794 176.072 0.722 RESID 23 (D): CA 53.405 53.405 53.072 0.333 RESID 23 (D): CB 39.642 39.642 40.180 -0.538 RESID 23 (D): H 8.006 8.006 8.011 -0.005 RESID 24 (G): N 109.105 109.105 107.877 1.228 RESID 24 (G): C 173.844 173.844 174.662 -0.818 RESID 24 (G): CA 44.996 44.996 45.856 -0.860 RESID 24 (G): H 8.346 8.346 7.502 0.844 RESID 25 (K): N 117.557 117.557 120.159 -2.602 RESID 25 (K): HA 4.354 4.354 4.236 0.118 RESID 25 (K): C 175.862 175.862 176.880 -1.018 RESID 25 (K): CA 56.178 56.178 56.655 -0.477 RESID 25 (K): CB 33.640 33.640 32.984 0.656 RESID 25 (K): H 7.584 7.584 7.941 -0.357 RESID 26 (M): N 116.628 116.628 120.479 -3.851 RESID 26 (M): HA 5.995 5.995 4.427 1.568 RESID 26 (M): C 175.724 175.724 176.044 -0.320 RESID 26 (M): CA 55.469 55.469 56.337 -0.868 RESID 26 (M): CB 36.562 36.562 34.944 1.619 RESID 26 (M): H 8.599 8.599 8.683 -0.084 RESID 27 (G): N 104.570 104.570 105.618 -1.048 RESID 27 (G): C 183.552 183.552 172.731 10.821 RESID 27 (G): CA 44.461 44.461 44.830 -0.369 RESID 27 (G): H 9.063 9.063 8.198 0.865 RESID 28 (M): N 119.860 119.860 124.713 -4.853 RESID 28 (M): HA 5.302 5.302 4.650 0.652 RESID 28 (M): C 173.431 173.431 174.225 -0.794 RESID 28 (M): CA 52.106 52.106 53.961 -1.855 RESID 28 (M): CB 31.508 31.508 32.812 -1.304 RESID 28 (M): H 8.751 8.751 8.938 -0.187 RESID 29 (E): N 123.440 123.440 126.687 -3.247 RESID 29 (E): HA 5.007 5.007 4.845 0.162 RESID 29 (E): C 175.479 175.479 176.141 -0.662 RESID 29 (E): CA 54.099 54.099 54.315 -0.216 RESID 29 (E): CB 34.430 34.430 31.550 2.880 RESID 29 (E): H 8.904 8.904 7.990 0.914 RESID 30 (N): N 123.219 123.219 126.168 -2.949 RESID 30 (N): HA 4.623 4.623 4.557 0.066 RESID 30 (N): C 176.886 176.886 176.183 0.703 RESID 30 (N): CA 51.418 51.418 54.151 -2.733 RESID 30 (N): CB 39.168 39.168 39.366 -0.198 RESID 30 (N): H 9.339 9.339 8.823 0.516 RESID 31 (K): N 116.491 116.491 119.576 -3.085 RESID 31 (K): HA 3.942 3.942 4.207 -0.265 RESID 31 (K): C 175.663 175.663 176.494 -0.831 RESID 31 (K): CA 58.106 58.106 58.152 -0.046 RESID 31 (K): CB 31.429 31.429 31.604 -0.175 RESID 31 (K): H 8.512 8.512 8.619 -0.107 RESID 32 (F): N 117.885 117.885 120.110 -2.225 RESID 32 (F): HA 4.755 4.755 4.532 0.223 RESID 32 (F): C 176.060 176.060 175.789 0.271 RESID 32 (F): CA 56.577 56.577 56.941 -0.363 RESID 32 (F): CB 38.852 38.852 38.739 0.113 RESID 32 (F): H 7.507 7.507 8.119 -0.612 RESID 33 (G): N 108.245 108.245 107.254 0.991 RESID 33 (G): C 173.828 173.828 173.708 0.120 RESID 33 (G): CA 45.646 45.646 45.527 0.119 RESID 33 (G): H 8.062 8.062 7.560 0.502 RESID 34 (K): N 117.724 117.724 120.659 -2.935 RESID 34 (K): HA 4.642 4.642 4.365 0.277 RESID 34 (K): C 175.862 175.862 175.943 -0.081 RESID 34 (K): CA 53.061 53.061 55.746 -2.685 RESID 34 (K): CB 34.193 34.193 33.730 0.463 RESID 34 (K): H 7.561 7.561 7.850 -0.289 RESID 35 (S): N 117.079 117.079 122.078 -4.999 RESID 35 (S): HA 5.001 5.001 4.836 0.165 RESID 35 (S): C 174.210 174.210 174.683 -0.473 RESID 35 (S): CA 57.953 57.953 58.512 -0.559 RESID 35 (S): CB 64.043 64.043 63.378 0.665 RESID 35 (S): H 8.588 8.588 8.742 -0.154 RESID 36 (M): N 117.966 117.966 127.503 -9.537 RESID 36 (M): HA 4.765 4.765 4.471 0.294 RESID 36 (M): C 173.461 173.461 175.223 -1.762 RESID 36 (M): CA 54.055 54.055 54.702 -0.647 RESID 36 (M): CB 36.009 36.009 33.626 2.383 RESID 36 (M): H 8.044 8.044 8.323 -0.279 RESID 37 (N): N 122.101 122.101 124.276 -2.175 RESID 37 (N): HA 4.695 4.695 4.614 0.081 RESID 37 (N): C 175.770 175.770 174.682 1.088 RESID 37 (N): CA 54.017 54.017 53.813 0.204 RESID 37 (N): CB 40.984 40.984 38.783 2.201 RESID 37 (N): H 8.753 8.753 8.772 -0.019 RESID 38 (M): N 122.627 122.627 127.247 -4.620 RESID 38 (M): HA 4.623 4.623 4.921 -0.298 RESID 38 (M): CA 54.093 54.093 52.466 1.627 RESID 38 (M): CB 38.708 38.708 34.691 4.017 RESID 38 (M): H 8.133 8.133 8.081 0.052 RESID 39 (P): HA 4.280 4.280 4.457 -0.177 RESID 39 (P): C 175.831 175.831 176.247 -0.416 RESID 39 (P): CA 62.654 62.654 62.258 0.396 RESID 39 (P): CB 32.456 32.456 32.724 -0.268 RESID 40 (E): N 120.437 120.437 121.902 -1.465 RESID 40 (E): HA 3.696 3.696 4.249 -0.553 RESID 40 (E): C 177.757 177.757 176.951 0.806 RESID 40 (E): CA 57.800 57.800 57.009 0.791 RESID 40 (E): CB 30.008 30.008 28.983 1.025 RESID 40 (E): H 8.322 8.322 8.732 -0.410 RESID 41 (G): N 112.092 112.092 114.789 -2.697 RESID 41 (G): C 173.935 173.935 174.313 -0.378 RESID 41 (G): CA 44.805 44.805 45.099 -0.294 RESID 41 (G): H 9.188 9.188 8.356 0.832 RESID 42 (K): N 120.325 120.325 124.197 -3.872 RESID 42 (K): HA 4.248 4.248 4.294 -0.046 RESID 42 (K): C 175.755 175.755 176.634 -0.879 RESID 42 (K): CA 55.698 55.698 55.730 -0.031 RESID 42 (K): CB 32.851 32.851 31.394 1.457 RESID 42 (K): H 6.967 6.967 7.704 -0.737 RESID 43 (V): N 124.724 124.724 123.886 0.838 RESID 43 (V): HA 3.977 3.977 3.699 0.278 RESID 43 (V): C 175.770 175.770 176.045 -0.275 RESID 43 (V): CA 63.610 63.610 64.469 -0.859 RESID 43 (V): CB 31.982 31.982 31.505 0.478 RESID 43 (V): H 8.572 8.572 8.108 0.464 RESID 44 (M): N 127.278 127.278 128.235 -0.957 RESID 44 (M): HA 4.545 4.545 4.719 -0.174 RESID 44 (M): C 173.522 173.522 175.019 -1.497 RESID 44 (M): CA 53.558 53.558 54.746 -1.188 RESID 44 (M): CB 34.351 34.351 35.365 -1.014 RESID 44 (M): H 8.963 8.963 8.627 0.336 RESID 45 (E): N 122.374 122.374 121.643 0.731 RESID 45 (E): HA 5.109 5.109 5.454 -0.345 RESID 45 (E): C 176.320 176.320 176.385 -0.065 RESID 45 (E): CA 54.743 54.743 53.406 1.337 RESID 45 (E): CB 31.982 31.982 33.366 -1.384 RESID 45 (E): H 8.668 8.668 8.551 0.117 RESID 46 (T): N 116.696 116.696 118.437 -1.741 RESID 46 (T): HA 4.757 4.757 4.761 -0.004 RESID 46 (T): C 176.657 176.657 176.322 0.335 RESID 46 (T): CA 61.317 61.317 61.030 0.287 RESID 46 (T): CB 70.203 70.203 70.239 -0.036 RESID 46 (T): H 9.083 9.083 8.106 0.977 RESID 47 (R): N 119.546 119.546 121.051 -1.505 RESID 47 (R): HA 4.016 4.016 3.979 0.037 RESID 47 (R): C 176.519 176.519 177.341 -0.822 RESID 47 (R): CA 59.291 59.291 58.962 0.330 RESID 47 (R): CB 29.692 29.692 29.386 0.306 RESID 47 (R): H 8.580 8.580 8.478 0.102 RESID 48 (D): N 114.579 114.579 118.412 -3.833 RESID 48 (D): HA 4.709 4.709 4.553 0.156 RESID 48 (D): C 176.519 176.519 177.023 -0.504 RESID 48 (D): CA 53.443 53.443 54.928 -1.485 RESID 48 (D): CB 40.432 40.432 40.759 -0.327 RESID 48 (D): H 7.884 7.884 8.203 -0.319 RESID 49 (G): N 107.958 107.958 107.648 0.310 RESID 49 (G): C 174.547 174.547 174.118 0.429 RESID 49 (G): CA 45.264 45.264 44.639 0.625 RESID 49 (G): H 7.838 7.838 7.593 0.245 RESID 50 (T): N 118.527 118.527 117.201 1.326 RESID 50 (T): HA 4.100 4.100 4.257 -0.157 RESID 50 (T): C 173.339 173.339 173.671 -0.332 RESID 50 (T): CA 63.381 63.381 62.418 0.963 RESID 50 (T): CB 68.781 68.781 69.863 -1.082 RESID 50 (T): H 7.783 7.783 8.372 -0.589 RESID 51 (K): N 125.284 125.284 129.285 -4.001 RESID 51 (K): HA 5.071 5.071 4.519 0.552 RESID 51 (K): C 176.137 176.137 175.889 0.248 RESID 51 (K): CA 55.087 55.087 55.908 -0.821 RESID 51 (K): CB 33.324 33.324 32.705 0.619 RESID 51 (K): H 8.569 8.569 8.579 -0.010 RESID 52 (I): N 123.781 123.781 124.716 -0.935 RESID 52 (I): HA 4.172 4.172 4.401 -0.229 RESID 52 (I): C 174.730 174.730 174.273 0.457 RESID 52 (I): CA 59.559 59.559 59.345 0.214 RESID 52 (I): CB 41.853 41.853 39.165 2.688 RESID 52 (I): H 8.887 8.887 8.376 0.511 RESID 53 (I): N 128.421 128.421 125.883 2.538 RESID 53 (I): HA 4.081 4.081 4.275 -0.194 RESID 53 (I): C 176.412 176.412 176.118 0.294 RESID 53 (I): CA 60.476 60.476 59.692 0.784 RESID 53 (I): CB 37.431 37.431 38.894 -1.463 RESID 53 (I): H 8.567 8.567 8.644 -0.077 RESID 54 (M): N 126.582 126.582 126.961 -0.379 RESID 54 (M): HA 4.282 4.282 4.260 0.022 RESID 54 (M): C 174.547 174.547 175.807 -1.260 RESID 54 (M): CA 56.424 56.424 54.915 1.509 RESID 54 (M): CB 31.587 31.587 30.242 1.345 RESID 54 (M): H 8.886 8.886 8.754 0.132 RESID 55 (K): N 106.838 106.838 127.205 -20.367 RESID 55 (K): HA 4.704 4.704 4.185 0.519 RESID 55 (K): C 175.051 175.051 177.963 -2.912 RESID 55 (K): CA 55.431 55.431 58.941 -3.510 RESID 55 (K): CB 34.193 34.193 32.505 1.688 RESID 55 (K): H 8.559 8.559 8.503 0.056 RESID 56 (G): N 113.486 113.486 106.368 7.118 RESID 56 (G): C 181.029 181.029 174.184 6.845 RESID 56 (G): CA 44.461 44.461 45.014 -0.553 RESID 56 (G): H 9.317 9.317 8.523 0.794 RESID 57 (N): N 112.557 112.557 119.461 -6.904 RESID 57 (N): HA 4.730 4.730 4.526 0.204 RESID 57 (N): C 177.023 177.023 175.600 1.423 RESID 57 (N): CA 53.978 53.978 53.753 0.225 RESID 57 (N): CB 37.273 37.273 38.984 -1.711 RESID 57 (N): H 8.732 8.732 8.180 0.552 RESID 58 (E): N 123.440 123.440 119.764 3.676 RESID 58 (E): HA 4.374 4.374 4.251 0.123 RESID 58 (E): C 176.244 176.244 176.350 -0.106 RESID 58 (E): CA 54.743 54.743 55.485 -0.742 RESID 58 (E): CB 27.797 27.797 27.571 0.226 RESID 58 (E): H 9.124 9.124 8.346 0.778 RESID 59 (I): N 120.912 120.912 119.724 1.188 RESID 59 (I): HA 3.627 3.627 3.924 -0.297 RESID 59 (I): C 177.360 177.360 177.201 0.159 RESID 59 (I): CA 64.833 64.833 64.343 0.490 RESID 59 (I): CB 37.826 37.826 38.039 -0.213 RESID 59 (I): H 7.703 7.703 7.668 0.035 RESID 60 (F): N 119.669 119.669 118.456 1.213 RESID 60 (F): HA 4.483 4.483 4.461 0.022 RESID 60 (F): C 178.889 178.889 177.148 1.741 RESID 60 (F): CA 60.514 60.514 59.374 1.140 RESID 60 (F): CB 38.063 38.063 37.484 0.579 RESID 60 (F): H 7.934 7.934 7.925 0.010 RESID 61 (R): N 119.587 119.587 120.103 -0.516 RESID 61 (R): HA 4.037 4.037 3.820 0.217 RESID 61 (R): C 180.051 180.051 178.345 1.706 RESID 61 (R): CA 58.832 58.832 57.613 1.219 RESID 61 (R): CB 31.597 31.597 28.704 2.893 RESID 61 (R): H 8.133 8.133 6.556 1.577 RESID 62 (L): N 121.008 121.008 117.202 3.806 RESID 62 (L): CA 57.227 57.227 57.744 -0.517 RESID 62 (L): CB 41.236 41.236 42.358 -1.122 RESID 62 (L): H 8.517 8.517 8.338 0.179 RESID 70 (H): C 177.253 177.253 175.517 1.736 RESID 71 (S): N 121.301 121.301 114.491 6.810 RESID 71 (S): C 173.461 173.461 174.285 -0.824 RESID 71 (S): CA 58.259 58.259 58.956 -0.697 RESID 71 (S): H 8.652 8.652 8.405 0.247 RESID 72 (E): N 122.601 122.601 122.247 0.354 RESID 72 (E): C 176.916 176.916 176.307 0.609 RESID 72 (E): CA 54.781 54.781 56.729 -1.948 RESID 72 (E): CB 30.008 30.008 28.484 1.524 RESID 72 (E): H 8.705 8.705 8.271 0.434 RESID 73 (G): N 110.370 110.370 110.771 -0.401 RESID 73 (G): C 173.736 173.736 173.292 0.444 RESID 73 (G): CA 45.264 45.264 44.911 0.353 RESID 73 (G): H 8.441 8.441 8.114 0.327 N HA C CA CB H RESID 3 (M): -3.965 ----- ----- 0.027 ----- -0.057 RESID 4 (S): 7.010 ----- 1.690 -0.239 ----- 0.686 RESID 5 (N): -0.008 ----- ----- -0.449 ----- -0.298 RESID 6 (V): 5.870 ----- 0.112 0.141 ----- -0.061 RESID 7 (V): 7.728 -0.193 1.140 3.046 -1.182 0.459 RESID 8 (K): -0.870 -0.059 -1.706 -0.980 1.377 -1.009 RESID 9 (T): 0.673 0.180 0.609 0.180 1.596 0.122 RESID 10 (Y): -2.507 0.188 -0.315 -0.620 1.107 0.894 RESID 11 (D): -3.314 0.182 0.290 -0.045 1.655 -0.065 RESID 12 (L): -0.308 0.406 0.227 -2.055 -1.764 0.508 RESID 13 (Q): -1.617 -0.179 -0.755 0.120 -0.433 -0.284 RESID 14 (D): -4.351 -0.124 0.650 -0.007 -0.621 -0.328 RESID 15 (G): 1.276 ----- 0.031 -0.523 ----- 0.083 RESID 16 (S): 1.040 -0.179 -1.438 0.344 0.181 0.236 RESID 17 (K): -2.497 0.165 0.091 -0.629 1.153 1.335 RESID 18 (V): -5.739 0.328 8.356 -3.080 1.301 0.454 RESID 19 (H): 5.373 -0.050 1.149 0.029 0.801 0.131 RESID 20 (V): 0.774 0.054 2.766 1.810 -0.714 1.630 RESID 21 (F): 2.972 0.283 0.950 1.640 0.637 0.811 RESID 22 (K): 1.519 -0.212 -0.947 1.164 0.312 -0.340 RESID 23 (D): -2.593 -0.095 0.722 0.333 -0.538 -0.005 RESID 24 (G): 1.228 ----- -0.818 -0.860 ----- 0.844 RESID 25 (K): -2.602 0.118 -1.018 -0.477 0.656 -0.357 RESID 26 (M): -3.851 1.568 -0.320 -0.868 1.619 -0.084 RESID 27 (G): -1.048 ----- 10.821 -0.369 ----- 0.865 RESID 28 (M): -4.853 0.652 -0.794 -1.855 -1.304 -0.187 RESID 29 (E): -3.247 0.162 -0.662 -0.216 2.880 0.914 RESID 30 (N): -2.949 0.066 0.703 -2.733 -0.198 0.516 RESID 31 (K): -3.085 -0.265 -0.831 -0.046 -0.175 -0.107 RESID 32 (F): -2.225 0.223 0.271 -0.363 0.113 -0.612 RESID 33 (G): 0.991 ----- 0.120 0.119 ----- 0.502 RESID 34 (K): -2.935 0.277 -0.081 -2.685 0.463 -0.289 RESID 35 (S): -4.999 0.165 -0.473 -0.559 0.665 -0.154 RESID 36 (M): -9.537 0.294 -1.762 -0.647 2.383 -0.279 RESID 37 (N): -2.175 0.081 1.088 0.204 2.201 -0.019 RESID 38 (M): -4.620 -0.298 ----- 1.627 4.017 0.052 RESID 39 (P): ----- -0.177 -0.416 0.396 -0.268 ----- RESID 40 (E): -1.465 -0.553 0.806 0.791 1.025 -0.410 RESID 41 (G): -2.697 ----- -0.378 -0.294 ----- 0.832 RESID 42 (K): -3.872 -0.046 -0.879 -0.031 1.457 -0.737 RESID 43 (V): 0.838 0.278 -0.275 -0.859 0.478 0.464 RESID 44 (M): -0.957 -0.174 -1.497 -1.188 -1.014 0.336 RESID 45 (E): 0.731 -0.345 -0.065 1.337 -1.384 0.117 RESID 46 (T): -1.741 -0.004 0.335 0.287 -0.036 0.977 RESID 47 (R): -1.505 0.037 -0.822 0.330 0.306 0.102 RESID 48 (D): -3.833 0.156 -0.504 -1.485 -0.327 -0.319 RESID 49 (G): 0.310 ----- 0.429 0.625 ----- 0.245 RESID 50 (T): 1.326 -0.157 -0.332 0.963 -1.082 -0.589 RESID 51 (K): -4.001 0.552 0.248 -0.821 0.619 -0.010 RESID 52 (I): -0.935 -0.229 0.457 0.214 2.688 0.511 RESID 53 (I): 2.538 -0.194 0.294 0.784 -1.463 -0.077 RESID 54 (M): -0.379 0.022 -1.260 1.509 1.345 0.132 RESID 55 (K): -20.367 0.519 -2.912 -3.510 1.688 0.056 RESID 56 (G): 7.118 ----- 6.845 -0.553 ----- 0.794 RESID 57 (N): -6.904 0.204 1.423 0.225 -1.711 0.552 RESID 58 (E): 3.676 0.123 -0.106 -0.742 0.226 0.778 RESID 59 (I): 1.188 -0.297 0.159 0.490 -0.213 0.035 RESID 60 (F): 1.213 0.022 1.741 1.140 0.579 0.010 RESID 61 (R): -0.516 0.217 1.706 1.219 2.893 1.577 RESID 62 (L): 3.806 ----- ----- -0.517 -1.122 0.179 RESID 70 (H): ----- ----- 1.736 ----- ----- ----- RESID 71 (S): 6.810 ----- -0.824 -0.697 ----- 0.247 RESID 72 (E): 0.354 ----- 0.609 -1.948 1.524 0.434 RESID 73 (G): -0.401 ----- 0.444 0.353 ----- 0.327 DATA CS_STAT_INFO N RMS: 4.349 ppm Count: 63 Average Difference: 0.982 +/- 4.271 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 64 Average Difference: -0.111 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 2.208 ppm Count: 60 Average Difference: -0.447 +/- 2.181 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 64 Average Difference: 0.178 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 50 Average Difference: -0.488 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 63 Average Difference: -0.209 +/- 0.528 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 121.097 -3.807 RESID 2 (D): CA 55.038 55.038 54.320 0.718 RESID 2 (D): H 8.582 8.582 8.247 0.335 RESID 3 (M): N 117.021 117.021 117.627 -0.606 RESID 3 (M): CA 58.045 58.045 57.800 0.245 RESID 3 (M): H 8.539 8.539 7.908 0.631 RESID 4 (S): N 121.274 121.274 114.606 6.668 RESID 4 (S): C 176.458 176.458 174.804 1.654 RESID 4 (S): CA 59.826 59.826 59.184 0.643 RESID 4 (S): H 8.699 8.699 8.193 0.506 RESID 5 (N): N 115.377 115.377 120.012 -4.635 RESID 5 (N): CA 53.214 53.214 53.209 0.005 RESID 5 (N): H 8.125 8.125 7.852 0.273 RESID 6 (V): N 121.274 121.274 124.076 -2.802 RESID 6 (V): C 175.755 175.755 176.439 -0.684 RESID 6 (V): CA 63.534 63.534 62.418 1.116 RESID 6 (V): H 7.572 7.572 8.322 -0.750 RESID 7 (V): N 125.259 125.259 126.688 -1.429 RESID 7 (V): HA 4.296 4.296 3.981 0.315 RESID 7 (V): C 175.602 175.602 175.157 0.445 RESID 7 (V): CA 63.725 63.725 62.334 1.391 RESID 7 (V): CB 32.784 32.784 32.815 -0.030 RESID 7 (V): H 8.572 8.572 8.244 0.328 RESID 8 (K): N 121.875 121.875 127.158 -5.283 RESID 8 (K): HA 4.338 4.338 4.356 -0.018 RESID 8 (K): C 172.743 172.743 174.811 -2.068 RESID 8 (K): CA 55.507 55.507 55.476 0.031 RESID 8 (K): CB 36.176 36.176 33.706 2.470 RESID 8 (K): H 7.437 7.437 8.562 -1.125 RESID 9 (T): N 121.187 121.187 119.857 1.330 RESID 9 (T): HA 5.106 5.106 4.791 0.315 RESID 9 (T): C 173.660 173.660 173.165 0.495 RESID 9 (T): CA 61.928 61.928 61.659 0.269 RESID 9 (T): CB 71.703 71.703 70.646 1.057 RESID 9 (T): H 8.041 8.041 7.969 0.072 RESID 10 (Y): N 123.795 123.795 126.654 -2.859 RESID 10 (Y): HA 4.786 4.786 4.588 0.198 RESID 10 (Y): C 174.684 174.684 174.962 -0.278 RESID 10 (Y): CA 56.348 56.348 56.345 0.003 RESID 10 (Y): CB 40.274 40.274 39.220 1.054 RESID 10 (Y): H 9.078 9.078 8.197 0.881 RESID 11 (D): N 123.002 123.002 126.313 -3.311 RESID 11 (D): HA 4.755 4.755 4.588 0.167 RESID 11 (D): C 176.137 176.137 175.813 0.324 RESID 11 (D): CA 54.666 54.666 54.481 0.185 RESID 11 (D): CB 41.695 41.695 40.050 1.645 RESID 11 (D): H 8.814 8.814 8.893 -0.079 RESID 12 (L): N 121.896 121.896 122.769 -0.873 RESID 12 (L): HA 4.807 4.807 4.251 0.556 RESID 12 (L): C 179.072 179.072 178.710 0.362 RESID 12 (L): CA 53.940 53.940 56.239 -2.299 RESID 12 (L): CB 40.984 40.984 42.499 -1.515 RESID 12 (L): H 8.606 8.606 8.032 0.574 RESID 13 (Q): N 119.615 119.615 120.902 -1.287 RESID 13 (Q): HA 3.977 3.977 4.207 -0.230 RESID 13 (Q): C 175.923 175.923 176.639 -0.716 RESID 13 (Q): CA 58.488 58.488 57.832 0.656 RESID 13 (Q): CB 28.270 28.270 28.662 -0.392 RESID 13 (Q): H 8.360 8.360 8.425 -0.065 RESID 14 (D): N 115.289 115.289 118.261 -2.972 RESID 14 (D): HA 4.487 4.487 4.702 -0.215 RESID 14 (D): C 177.161 177.161 176.688 0.473 RESID 14 (D): CA 53.405 53.405 54.056 -0.651 RESID 14 (D): CB 39.879 39.879 40.392 -0.513 RESID 14 (D): H 7.843 7.843 8.332 -0.489 RESID 15 (G): N 107.917 107.917 106.640 1.277 RESID 15 (G): C 174.333 174.333 173.906 0.427 RESID 15 (G): CA 45.188 45.188 45.755 -0.567 RESID 15 (G): H 7.799 7.799 7.895 -0.096 RESID 16 (S): N 116.054 116.054 114.780 1.274 RESID 16 (S): HA 4.405 4.405 4.849 -0.444 RESID 16 (S): C 172.146 172.146 173.380 -1.234 RESID 16 (S): CA 58.450 58.450 58.178 0.272 RESID 16 (S): CB 64.517 64.517 64.466 0.051 RESID 16 (S): H 7.927 7.927 7.570 0.357 RESID 17 (K): N 117.434 117.434 120.510 -3.076 RESID 17 (K): HA 5.183 5.183 4.730 0.453 RESID 17 (K): C 175.724 175.724 174.723 1.001 RESID 17 (K): CA 55.049 55.049 56.037 -0.988 RESID 17 (K): CB 37.668 37.668 35.995 1.673 RESID 17 (K): H 9.127 9.127 8.052 1.075 RESID 18 (V): N 117.543 117.543 125.184 -7.641 RESID 18 (V): HA 5.015 5.015 4.603 0.412 RESID 18 (V): C 183.445 183.445 174.947 8.498 RESID 18 (V): CA 58.679 58.679 60.292 -1.613 RESID 18 (V): CB 34.509 34.509 33.464 1.045 RESID 18 (V): H 8.580 8.580 8.027 0.553 RESID 19 (H): N 128.371 128.371 120.183 8.188 RESID 19 (H): HA 5.006 5.006 5.064 -0.058 RESID 19 (H): C 174.302 174.302 173.810 0.492 RESID 19 (H): CA 54.590 54.590 53.942 0.648 RESID 19 (H): CB 33.087 33.087 30.730 2.357 RESID 19 (H): H 8.901 8.901 7.705 1.196 RESID 20 (V): N 123.150 123.150 118.970 4.180 RESID 20 (V): HA 4.446 4.446 4.605 -0.159 RESID 20 (V): C 176.045 176.045 174.039 2.006 RESID 20 (V): CA 61.508 61.508 60.982 0.526 RESID 20 (V): CB 32.614 32.614 33.373 -0.759 RESID 20 (V): H 9.351 9.351 8.129 1.222 RESID 21 (F): N 124.942 124.942 123.612 1.330 RESID 21 (F): HA 4.886 4.886 4.849 0.037 RESID 21 (F): C 178.613 178.613 177.489 1.124 RESID 21 (F): CA 58.718 58.718 57.219 1.499 RESID 21 (F): CB 40.669 40.669 40.064 0.605 RESID 21 (F): H 9.324 9.324 8.838 0.485 RESID 22 (K): N 122.104 122.104 120.650 1.454 RESID 22 (K): HA 3.939 3.939 4.232 -0.293 RESID 22 (K): C 175.969 175.969 176.541 -0.572 RESID 22 (K): CA 59.864 59.864 58.283 1.581 RESID 22 (K): CB 32.614 32.614 31.574 1.040 RESID 22 (K): H 8.411 8.411 8.837 -0.426 RESID 23 (D): N 114.797 114.797 116.862 -2.065 RESID 23 (D): HA 4.489 4.489 4.740 -0.251 RESID 23 (D): C 176.794 176.794 177.143 -0.349 RESID 23 (D): CA 53.405 53.405 53.390 0.015 RESID 23 (D): CB 39.642 39.642 39.480 0.161 RESID 23 (D): H 8.006 8.006 8.151 -0.145 RESID 24 (G): N 109.105 109.105 108.049 1.056 RESID 24 (G): C 173.844 173.844 174.555 -0.711 RESID 24 (G): CA 44.996 44.996 45.695 -0.699 RESID 24 (G): H 8.346 8.346 7.631 0.715 RESID 25 (K): N 117.557 117.557 120.263 -2.706 RESID 25 (K): HA 4.354 4.354 4.311 0.043 RESID 25 (K): C 175.862 175.862 177.017 -1.155 RESID 25 (K): CA 56.178 56.178 56.463 -0.285 RESID 25 (K): CB 33.640 33.640 33.219 0.421 RESID 25 (K): H 7.584 7.584 7.791 -0.207 RESID 26 (M): N 116.628 116.628 120.368 -3.740 RESID 26 (M): HA 5.995 5.995 4.581 1.414 RESID 26 (M): C 175.724 175.724 176.318 -0.594 RESID 26 (M): CA 55.469 55.469 56.704 -1.235 RESID 26 (M): CB 36.562 36.562 34.727 1.835 RESID 26 (M): H 8.599 8.599 8.876 -0.277 RESID 27 (G): N 104.570 104.570 106.037 -1.467 RESID 27 (G): C 183.552 183.552 172.331 11.221 RESID 27 (G): CA 44.461 44.461 44.920 -0.460 RESID 27 (G): H 9.063 9.063 8.279 0.784 RESID 28 (M): N 119.860 119.860 124.191 -4.331 RESID 28 (M): HA 5.302 5.302 4.543 0.759 RESID 28 (M): C 173.431 173.431 174.495 -1.064 RESID 28 (M): CA 52.106 52.106 54.877 -2.771 RESID 28 (M): CB 31.508 31.508 33.712 -2.204 RESID 28 (M): H 8.751 8.751 8.852 -0.101 RESID 29 (E): N 123.440 123.440 127.142 -3.702 RESID 29 (E): HA 5.007 5.007 4.646 0.361 RESID 29 (E): C 175.479 175.479 174.593 0.886 RESID 29 (E): CA 54.099 54.099 54.395 -0.296 RESID 29 (E): CB 34.430 34.430 33.682 0.748 RESID 29 (E): H 8.904 8.904 8.459 0.445 RESID 30 (N): N 123.219 123.219 125.873 -2.654 RESID 30 (N): HA 4.623 4.623 4.755 -0.132 RESID 30 (N): C 176.886 176.886 176.283 0.603 RESID 30 (N): CA 51.418 51.418 52.317 -0.899 RESID 30 (N): CB 39.168 39.168 39.435 -0.268 RESID 30 (N): H 9.339 9.339 8.361 0.978 RESID 31 (K): N 116.491 116.491 119.929 -3.438 RESID 31 (K): HA 3.942 3.942 4.262 -0.320 RESID 31 (K): C 175.663 175.663 176.399 -0.736 RESID 31 (K): CA 58.106 58.106 57.800 0.306 RESID 31 (K): CB 31.429 31.429 31.290 0.139 RESID 31 (K): H 8.512 8.512 8.628 -0.116 RESID 32 (F): N 117.885 117.885 119.789 -1.904 RESID 32 (F): HA 4.755 4.755 4.423 0.332 RESID 32 (F): C 176.060 176.060 176.002 0.058 RESID 32 (F): CA 56.577 56.577 58.150 -1.573 RESID 32 (F): CB 38.852 38.852 39.077 -0.225 RESID 32 (F): H 7.507 7.507 8.057 -0.550 RESID 33 (G): N 108.245 108.245 107.553 0.692 RESID 33 (G): C 173.828 173.828 173.904 -0.076 RESID 33 (G): CA 45.646 45.646 45.290 0.356 RESID 33 (G): H 8.062 8.062 7.817 0.245 RESID 34 (K): N 117.724 117.724 120.795 -3.071 RESID 34 (K): HA 4.642 4.642 4.673 -0.031 RESID 34 (K): C 175.862 175.862 175.749 0.113 RESID 34 (K): CA 53.061 53.061 54.875 -1.814 RESID 34 (K): CB 34.193 34.193 35.758 -1.565 RESID 34 (K): H 7.561 7.561 8.866 -1.305 RESID 35 (S): N 117.079 117.079 120.044 -2.965 RESID 35 (S): HA 5.001 5.001 4.436 0.565 RESID 35 (S): C 174.210 174.210 174.409 -0.199 RESID 35 (S): CA 57.953 57.953 60.049 -2.096 RESID 35 (S): CB 64.043 64.043 63.662 0.381 RESID 35 (S): H 8.588 8.588 8.704 -0.116 RESID 36 (M): N 117.966 117.966 123.999 -6.033 RESID 36 (M): HA 4.765 4.765 4.504 0.261 RESID 36 (M): C 173.461 173.461 174.799 -1.338 RESID 36 (M): CA 54.055 54.055 54.229 -0.174 RESID 36 (M): CB 36.009 36.009 34.819 1.190 RESID 36 (M): H 8.044 8.044 7.865 0.179 RESID 37 (N): N 122.101 122.101 124.855 -2.754 RESID 37 (N): HA 4.695 4.695 4.588 0.107 RESID 37 (N): C 175.770 175.770 174.760 1.010 RESID 37 (N): CA 54.017 54.017 53.320 0.697 RESID 37 (N): CB 40.984 40.984 38.649 2.335 RESID 37 (N): H 8.753 8.753 8.764 -0.011 RESID 38 (M): N 122.627 122.627 126.915 -4.288 RESID 38 (M): HA 4.623 4.623 4.817 -0.194 RESID 38 (M): CA 54.093 54.093 52.599 1.494 RESID 38 (M): CB 38.708 38.708 34.228 4.480 RESID 38 (M): H 8.133 8.133 8.036 0.097 RESID 39 (P): HA 4.280 4.280 4.515 -0.235 RESID 39 (P): C 175.831 175.831 176.649 -0.818 RESID 39 (P): CA 62.654 62.654 62.110 0.544 RESID 39 (P): CB 32.456 32.456 32.164 0.292 RESID 40 (E): N 120.437 120.437 122.940 -2.503 RESID 40 (E): HA 3.696 3.696 4.183 -0.486 RESID 40 (E): C 177.757 177.757 177.310 0.447 RESID 40 (E): CA 57.800 57.800 57.660 0.140 RESID 40 (E): CB 30.008 30.008 29.031 0.977 RESID 40 (E): H 8.322 8.322 8.442 -0.120 RESID 41 (G): N 112.092 112.092 112.072 0.020 RESID 41 (G): C 173.935 173.935 174.935 -1.000 RESID 41 (G): CA 44.805 44.805 44.770 0.035 RESID 41 (G): H 9.188 9.188 8.503 0.685 RESID 42 (K): N 120.325 120.325 124.101 -3.776 RESID 42 (K): HA 4.248 4.248 4.318 -0.070 RESID 42 (K): C 175.755 175.755 176.583 -0.828 RESID 42 (K): CA 55.698 55.698 55.691 0.007 RESID 42 (K): CB 32.851 32.851 31.678 1.173 RESID 42 (K): H 6.967 6.967 7.774 -0.807 RESID 43 (V): N 124.724 124.724 125.022 -0.298 RESID 43 (V): HA 3.977 3.977 3.770 0.207 RESID 43 (V): C 175.770 175.770 176.661 -0.891 RESID 43 (V): CA 63.610 63.610 63.787 -0.177 RESID 43 (V): CB 31.982 31.982 31.231 0.751 RESID 43 (V): H 8.572 8.572 8.138 0.434 RESID 44 (M): N 127.278 127.278 126.680 0.598 RESID 44 (M): HA 4.545 4.545 4.834 -0.289 RESID 44 (M): C 173.522 173.522 174.429 -0.907 RESID 44 (M): CA 53.558 53.558 54.617 -1.059 RESID 44 (M): CB 34.351 34.351 34.693 -0.341 RESID 44 (M): H 8.963 8.963 8.583 0.380 RESID 45 (E): N 122.374 122.374 121.929 0.445 RESID 45 (E): HA 5.109 5.109 5.499 -0.390 RESID 45 (E): C 176.320 176.320 176.231 0.089 RESID 45 (E): CA 54.743 54.743 53.858 0.885 RESID 45 (E): CB 31.982 31.982 33.264 -1.282 RESID 45 (E): H 8.668 8.668 8.545 0.123 RESID 46 (T): N 116.696 116.696 117.535 -0.839 RESID 46 (T): HA 4.757 4.757 4.972 -0.215 RESID 46 (T): C 176.657 176.657 175.867 0.790 RESID 46 (T): CA 61.317 61.317 60.519 0.798 RESID 46 (T): CB 70.203 70.203 71.278 -1.075 RESID 46 (T): H 9.083 9.083 8.302 0.781 RESID 47 (R): N 119.546 119.546 119.379 0.167 RESID 47 (R): HA 4.016 4.016 4.370 -0.354 RESID 47 (R): C 176.519 176.519 178.147 -1.628 RESID 47 (R): CA 59.291 59.291 58.420 0.871 RESID 47 (R): CB 29.692 29.692 29.969 -0.277 RESID 47 (R): H 8.580 8.580 8.094 0.486 RESID 48 (D): N 114.579 114.579 117.883 -3.304 RESID 48 (D): HA 4.709 4.709 4.549 0.160 RESID 48 (D): C 176.519 176.519 176.468 0.051 RESID 48 (D): CA 53.443 53.443 54.024 -0.581 RESID 48 (D): CB 40.432 40.432 40.889 -0.457 RESID 48 (D): H 7.884 7.884 8.001 -0.117 RESID 49 (G): N 107.958 107.958 107.855 0.103 RESID 49 (G): C 174.547 174.547 174.185 0.362 RESID 49 (G): CA 45.264 45.264 45.122 0.142 RESID 49 (G): H 7.838 7.838 7.564 0.274 RESID 50 (T): N 118.527 118.527 116.818 1.709 RESID 50 (T): HA 4.100 4.100 4.456 -0.356 RESID 50 (T): C 173.339 173.339 173.159 0.180 RESID 50 (T): CA 63.381 63.381 61.550 1.831 RESID 50 (T): CB 68.781 68.781 71.226 -2.445 RESID 50 (T): H 7.783 7.783 7.621 0.162 RESID 51 (K): N 125.284 125.284 128.498 -3.214 RESID 51 (K): HA 5.071 5.071 4.735 0.336 RESID 51 (K): C 176.137 176.137 175.827 0.310 RESID 51 (K): CA 55.087 55.087 55.599 -0.512 RESID 51 (K): CB 33.324 33.324 33.596 -0.272 RESID 51 (K): H 8.569 8.569 8.552 0.017 RESID 52 (I): N 123.781 123.781 122.272 1.509 RESID 52 (I): HA 4.172 4.172 4.488 -0.316 RESID 52 (I): C 174.730 174.730 173.700 1.030 RESID 52 (I): CA 59.559 59.559 59.269 0.290 RESID 52 (I): CB 41.853 41.853 40.267 1.586 RESID 52 (I): H 8.887 8.887 8.384 0.503 RESID 53 (I): N 128.421 128.421 125.905 2.516 RESID 53 (I): HA 4.081 4.081 4.268 -0.187 RESID 53 (I): C 176.412 176.412 175.518 0.894 RESID 53 (I): CA 60.476 60.476 60.517 -0.041 RESID 53 (I): CB 37.431 37.431 39.374 -1.944 RESID 53 (I): H 8.567 8.567 8.492 0.075 RESID 54 (M): N 126.582 126.582 128.199 -1.617 RESID 54 (M): HA 4.282 4.282 4.281 0.001 RESID 54 (M): C 174.547 174.547 175.604 -1.057 RESID 54 (M): CA 56.424 56.424 55.368 1.056 RESID 54 (M): CB 31.587 31.587 30.093 1.494 RESID 54 (M): H 8.886 8.886 8.954 -0.068 RESID 55 (K): N 106.838 106.838 125.172 -18.334 RESID 55 (K): HA 4.704 4.704 4.198 0.506 RESID 55 (K): C 175.051 175.051 177.846 -2.795 RESID 55 (K): CA 55.431 55.431 58.578 -3.147 RESID 55 (K): CB 34.193 34.193 32.660 1.533 RESID 55 (K): H 8.559 8.559 8.394 0.165 RESID 56 (G): N 113.486 113.486 106.501 6.985 RESID 56 (G): C 181.029 181.029 173.589 7.440 RESID 56 (G): CA 44.461 44.461 44.469 -0.008 RESID 56 (G): H 9.317 9.317 8.427 0.890 RESID 57 (N): N 112.557 112.557 120.103 -7.546 RESID 57 (N): HA 4.730 4.730 4.643 0.087 RESID 57 (N): C 177.023 177.023 176.162 0.861 RESID 57 (N): CA 53.978 53.978 53.531 0.447 RESID 57 (N): CB 37.273 37.273 38.958 -1.685 RESID 57 (N): H 8.732 8.732 7.895 0.837 RESID 58 (E): N 123.440 123.440 121.436 2.004 RESID 58 (E): HA 4.374 4.374 4.618 -0.244 RESID 58 (E): C 176.244 176.244 177.227 -0.983 RESID 58 (E): CA 54.743 54.743 55.051 -0.308 RESID 58 (E): CB 27.797 27.797 27.691 0.106 RESID 58 (E): H 9.124 9.124 8.430 0.694 RESID 59 (I): N 120.912 120.912 118.246 2.666 RESID 59 (I): HA 3.627 3.627 3.787 -0.160 RESID 59 (I): C 177.360 177.360 177.061 0.299 RESID 59 (I): CA 64.833 64.833 64.286 0.547 RESID 59 (I): CB 37.826 37.826 37.440 0.386 RESID 59 (I): H 7.703 7.703 7.604 0.099 RESID 60 (F): N 119.669 119.669 118.794 0.875 RESID 60 (F): HA 4.483 4.483 4.111 0.372 RESID 60 (F): C 178.889 178.889 176.915 1.974 RESID 60 (F): CA 60.514 60.514 60.649 -0.135 RESID 60 (F): CB 38.063 38.063 38.348 -0.285 RESID 60 (F): H 7.934 7.934 7.774 0.160 RESID 61 (R): N 119.587 119.587 118.408 1.179 RESID 61 (R): HA 4.037 4.037 3.891 0.146 RESID 61 (R): C 180.051 180.051 178.204 1.847 RESID 61 (R): CA 58.832 58.832 58.039 0.793 RESID 61 (R): CB 31.597 31.597 29.468 2.129 RESID 61 (R): H 8.133 8.133 8.119 0.014 RESID 62 (L): N 121.008 121.008 118.499 2.509 RESID 62 (L): CA 57.227 57.227 57.252 -0.025 RESID 62 (L): CB 41.236 41.236 42.172 -0.937 RESID 62 (L): H 8.517 8.517 7.925 0.592 RESID 70 (H): C 177.253 177.253 176.572 0.681 RESID 71 (S): N 121.301 121.301 116.350 4.951 RESID 71 (S): C 173.461 173.461 174.619 -1.158 RESID 71 (S): CA 58.259 58.259 58.535 -0.276 RESID 71 (S): H 8.652 8.652 8.173 0.479 RESID 72 (E): N 122.601 122.601 127.056 -4.455 RESID 72 (E): C 176.916 176.916 177.677 -0.761 RESID 72 (E): CA 54.781 54.781 58.511 -3.730 RESID 72 (E): CB 30.008 30.008 28.951 1.058 RESID 72 (E): H 8.705 8.705 8.748 -0.043 RESID 73 (G): N 110.370 110.370 110.386 -0.016 RESID 73 (G): C 173.736 173.736 175.444 -1.708 RESID 73 (G): CA 45.264 45.264 45.490 -0.226 RESID 73 (G): H 8.441 8.441 8.186 0.255 N HA C CA CB H RESID 3 (M): -0.606 ----- ----- 0.245 ----- 0.631 RESID 4 (S): 6.668 ----- 1.654 0.643 ----- 0.506 RESID 5 (N): -4.635 ----- ----- 0.005 ----- 0.273 RESID 6 (V): -2.802 ----- -0.684 1.116 ----- -0.750 RESID 7 (V): -1.429 0.315 0.445 1.391 -0.030 0.328 RESID 8 (K): -5.283 -0.018 -2.068 0.031 2.470 -1.125 RESID 9 (T): 1.330 0.315 0.495 0.269 1.057 0.072 RESID 10 (Y): -2.859 0.198 -0.278 0.003 1.054 0.881 RESID 11 (D): -3.311 0.167 0.324 0.185 1.645 -0.079 RESID 12 (L): -0.873 0.556 0.362 -2.299 -1.515 0.574 RESID 13 (Q): -1.287 -0.230 -0.716 0.656 -0.392 -0.065 RESID 14 (D): -2.972 -0.215 0.473 -0.651 -0.513 -0.489 RESID 15 (G): 1.277 ----- 0.427 -0.567 ----- -0.096 RESID 16 (S): 1.274 -0.444 -1.234 0.272 0.051 0.357 RESID 17 (K): -3.076 0.453 1.001 -0.988 1.673 1.075 RESID 18 (V): -7.641 0.412 8.498 -1.613 1.045 0.553 RESID 19 (H): 8.188 -0.058 0.492 0.648 2.357 1.196 RESID 20 (V): 4.180 -0.159 2.006 0.526 -0.759 1.222 RESID 21 (F): 1.330 0.037 1.124 1.499 0.605 0.485 RESID 22 (K): 1.454 -0.293 -0.572 1.581 1.040 -0.426 RESID 23 (D): -2.065 -0.251 -0.349 0.015 0.161 -0.145 RESID 24 (G): 1.056 ----- -0.711 -0.699 ----- 0.715 RESID 25 (K): -2.706 0.043 -1.155 -0.285 0.421 -0.207 RESID 26 (M): -3.740 1.414 -0.594 -1.235 1.835 -0.277 RESID 27 (G): -1.467 ----- 11.221 -0.460 ----- 0.784 RESID 28 (M): -4.331 0.759 -1.064 -2.771 -2.204 -0.101 RESID 29 (E): -3.702 0.361 0.886 -0.296 0.748 0.445 RESID 30 (N): -2.654 -0.132 0.603 -0.899 -0.268 0.978 RESID 31 (K): -3.438 -0.320 -0.736 0.306 0.139 -0.116 RESID 32 (F): -1.904 0.332 0.058 -1.573 -0.225 -0.550 RESID 33 (G): 0.692 ----- -0.076 0.356 ----- 0.245 RESID 34 (K): -3.071 -0.031 0.113 -1.814 -1.565 -1.305 RESID 35 (S): -2.965 0.565 -0.199 -2.096 0.381 -0.116 RESID 36 (M): -6.033 0.261 -1.338 -0.174 1.190 0.179 RESID 37 (N): -2.754 0.107 1.010 0.697 2.335 -0.011 RESID 38 (M): -4.288 -0.194 ----- 1.494 4.480 0.097 RESID 39 (P): ----- -0.235 -0.818 0.544 0.292 ----- RESID 40 (E): -2.503 -0.486 0.447 0.140 0.977 -0.120 RESID 41 (G): 0.020 ----- -1.000 0.035 ----- 0.685 RESID 42 (K): -3.776 -0.070 -0.828 0.007 1.173 -0.807 RESID 43 (V): -0.298 0.207 -0.891 -0.177 0.751 0.434 RESID 44 (M): 0.598 -0.289 -0.907 -1.059 -0.341 0.380 RESID 45 (E): 0.445 -0.390 0.089 0.885 -1.282 0.123 RESID 46 (T): -0.839 -0.215 0.790 0.798 -1.075 0.781 RESID 47 (R): 0.167 -0.354 -1.628 0.871 -0.277 0.486 RESID 48 (D): -3.304 0.160 0.051 -0.581 -0.457 -0.117 RESID 49 (G): 0.103 ----- 0.362 0.142 ----- 0.274 RESID 50 (T): 1.709 -0.356 0.180 1.831 -2.445 0.162 RESID 51 (K): -3.214 0.336 0.310 -0.512 -0.272 0.017 RESID 52 (I): 1.509 -0.316 1.030 0.290 1.586 0.503 RESID 53 (I): 2.516 -0.187 0.894 -0.041 -1.944 0.075 RESID 54 (M): -1.617 0.001 -1.057 1.056 1.494 -0.068 RESID 55 (K): -18.334 0.506 -2.795 -3.147 1.533 0.165 RESID 56 (G): 6.985 ----- 7.440 -0.008 ----- 0.890 RESID 57 (N): -7.546 0.087 0.861 0.447 -1.685 0.837 RESID 58 (E): 2.004 -0.244 -0.983 -0.308 0.106 0.694 RESID 59 (I): 2.666 -0.160 0.299 0.547 0.386 0.099 RESID 60 (F): 0.875 0.372 1.974 -0.135 -0.285 0.160 RESID 61 (R): 1.179 0.146 1.847 0.793 2.129 0.014 RESID 62 (L): 2.509 ----- ----- -0.025 -0.937 0.592 RESID 70 (H): ----- ----- 0.681 ----- ----- ----- RESID 71 (S): 4.951 ----- -1.158 -0.276 ----- 0.479 RESID 72 (E): -4.455 ----- -0.761 -3.730 1.058 -0.043 RESID 73 (G): -0.016 ----- -1.708 -0.226 ----- 0.255 DATA CS_STAT_INFO N RMS: 4.060 ppm Count: 63 Average Difference: 1.205 +/- 3.908 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 64 Average Difference: -0.092 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 2.280 ppm Count: 60 Average Difference: -0.369 +/- 2.269 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 64 Average Difference: 0.119 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 50 Average Difference: -0.354 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 63 Average Difference: -0.207 +/- 0.513 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 122.242 -4.952 RESID 2 (D): CA 55.038 55.038 53.220 1.818 RESID 2 (D): H 8.582 8.582 7.776 0.806 RESID 3 (M): N 117.021 117.021 115.813 1.208 RESID 3 (M): CA 58.045 58.045 57.771 0.274 RESID 3 (M): H 8.539 8.539 8.375 0.164 RESID 4 (S): N 121.274 121.274 115.685 5.589 RESID 4 (S): C 176.458 176.458 174.297 2.161 RESID 4 (S): CA 59.826 59.826 59.208 0.619 RESID 4 (S): H 8.699 8.699 7.982 0.717 RESID 5 (N): N 115.377 115.377 117.872 -2.495 RESID 5 (N): CA 53.214 53.214 53.437 -0.223 RESID 5 (N): H 8.125 8.125 8.228 -0.103 RESID 6 (V): N 121.274 121.274 119.271 2.003 RESID 6 (V): C 175.755 175.755 176.195 -0.440 RESID 6 (V): CA 63.534 63.534 64.073 -0.539 RESID 6 (V): H 7.572 7.572 8.261 -0.689 RESID 7 (V): N 125.259 125.259 122.033 3.226 RESID 7 (V): HA 4.296 4.296 4.500 -0.204 RESID 7 (V): C 175.602 175.602 174.201 1.401 RESID 7 (V): CA 63.725 63.725 59.741 3.984 RESID 7 (V): CB 32.784 32.784 34.036 -1.252 RESID 7 (V): H 8.572 8.572 7.860 0.712 RESID 8 (K): N 121.875 121.875 120.729 1.146 RESID 8 (K): HA 4.338 4.338 4.463 -0.125 RESID 8 (K): C 172.743 172.743 175.144 -2.401 RESID 8 (K): CA 55.507 55.507 55.675 -0.168 RESID 8 (K): CB 36.176 36.176 33.942 2.234 RESID 8 (K): H 7.437 7.437 8.394 -0.957 RESID 9 (T): N 121.187 121.187 116.262 4.925 RESID 9 (T): HA 5.106 5.106 4.825 0.281 RESID 9 (T): C 173.660 173.660 173.152 0.508 RESID 9 (T): CA 61.928 61.928 60.999 0.929 RESID 9 (T): CB 71.703 71.703 70.633 1.070 RESID 9 (T): H 8.041 8.041 7.991 0.050 RESID 10 (Y): N 123.795 123.795 123.195 0.600 RESID 10 (Y): HA 4.786 4.786 4.708 0.078 RESID 10 (Y): C 174.684 174.684 174.643 0.041 RESID 10 (Y): CA 56.348 56.348 56.874 -0.526 RESID 10 (Y): CB 40.274 40.274 40.965 -0.691 RESID 10 (Y): H 9.078 9.078 8.178 0.900 RESID 11 (D): N 123.002 123.002 125.608 -2.606 RESID 11 (D): HA 4.755 4.755 4.465 0.290 RESID 11 (D): C 176.137 176.137 175.778 0.359 RESID 11 (D): CA 54.666 54.666 55.312 -0.646 RESID 11 (D): CB 41.695 41.695 40.087 1.608 RESID 11 (D): H 8.814 8.814 8.783 0.031 RESID 12 (L): N 121.896 121.896 123.314 -1.418 RESID 12 (L): HA 4.807 4.807 4.226 0.581 RESID 12 (L): C 179.072 179.072 177.219 1.853 RESID 12 (L): CA 53.940 53.940 55.575 -1.635 RESID 12 (L): CB 40.984 40.984 43.190 -2.206 RESID 12 (L): H 8.606 8.606 8.074 0.532 RESID 13 (Q): N 119.615 119.615 122.367 -2.752 RESID 13 (Q): HA 3.977 3.977 4.187 -0.210 RESID 13 (Q): C 175.923 175.923 176.683 -0.760 RESID 13 (Q): CA 58.488 58.488 57.932 0.556 RESID 13 (Q): CB 28.270 28.270 28.706 -0.436 RESID 13 (Q): H 8.360 8.360 8.522 -0.162 RESID 14 (D): N 115.289 115.289 118.167 -2.878 RESID 14 (D): HA 4.487 4.487 4.647 -0.160 RESID 14 (D): C 177.161 177.161 176.880 0.281 RESID 14 (D): CA 53.405 53.405 52.972 0.433 RESID 14 (D): CB 39.879 39.879 40.376 -0.497 RESID 14 (D): H 7.843 7.843 7.871 -0.028 RESID 15 (G): N 107.917 107.917 106.774 1.143 RESID 15 (G): C 174.333 174.333 174.268 0.065 RESID 15 (G): CA 45.188 45.188 45.811 -0.623 RESID 15 (G): H 7.799 7.799 7.742 0.057 RESID 16 (S): N 116.054 116.054 116.958 -0.904 RESID 16 (S): HA 4.405 4.405 4.523 -0.118 RESID 16 (S): C 172.146 172.146 172.999 -0.853 RESID 16 (S): CA 58.450 58.450 59.074 -0.624 RESID 16 (S): CB 64.517 64.517 64.642 -0.125 RESID 16 (S): H 7.927 7.927 7.685 0.242 RESID 17 (K): N 117.434 117.434 119.536 -2.102 RESID 17 (K): HA 5.183 5.183 4.916 0.267 RESID 17 (K): C 175.724 175.724 174.962 0.762 RESID 17 (K): CA 55.049 55.049 55.730 -0.681 RESID 17 (K): CB 37.668 37.668 36.366 1.302 RESID 17 (K): H 9.127 9.127 8.193 0.934 RESID 18 (V): N 117.543 117.543 122.067 -4.524 RESID 18 (V): HA 5.015 5.015 4.962 0.053 RESID 18 (V): C 183.445 183.445 175.708 7.737 RESID 18 (V): CA 58.679 58.679 60.283 -1.604 RESID 18 (V): CB 34.509 34.509 32.725 1.784 RESID 18 (V): H 8.580 8.580 8.321 0.259 RESID 19 (H): N 128.371 128.371 121.705 6.666 RESID 19 (H): HA 5.006 5.006 5.092 -0.086 RESID 19 (H): C 174.302 174.302 173.269 1.033 RESID 19 (H): CA 54.590 54.590 53.728 0.862 RESID 19 (H): CB 33.087 33.087 31.609 1.478 RESID 19 (H): H 8.901 8.901 9.044 -0.143 RESID 20 (V): N 123.150 123.150 120.149 3.001 RESID 20 (V): HA 4.446 4.446 4.584 -0.138 RESID 20 (V): C 176.045 176.045 173.605 2.440 RESID 20 (V): CA 61.508 61.508 60.545 0.963 RESID 20 (V): CB 32.614 32.614 33.711 -1.097 RESID 20 (V): H 9.351 9.351 8.009 1.342 RESID 21 (F): N 124.942 124.942 123.512 1.430 RESID 21 (F): HA 4.886 4.886 4.789 0.097 RESID 21 (F): C 178.613 178.613 177.663 0.950 RESID 21 (F): CA 58.718 58.718 57.147 1.571 RESID 21 (F): CB 40.669 40.669 39.945 0.724 RESID 21 (F): H 9.324 9.324 8.478 0.846 RESID 22 (K): N 122.104 122.104 121.236 0.868 RESID 22 (K): HA 3.939 3.939 4.158 -0.219 RESID 22 (K): C 175.969 175.969 176.644 -0.675 RESID 22 (K): CA 59.864 59.864 58.662 1.202 RESID 22 (K): CB 32.614 32.614 32.241 0.373 RESID 22 (K): H 8.411 8.411 8.702 -0.291 RESID 23 (D): N 114.797 114.797 117.093 -2.296 RESID 23 (D): HA 4.489 4.489 4.612 -0.123 RESID 23 (D): C 176.794 176.794 176.824 -0.030 RESID 23 (D): CA 53.405 53.405 53.457 -0.052 RESID 23 (D): CB 39.642 39.642 40.527 -0.885 RESID 23 (D): H 8.006 8.006 8.219 -0.213 RESID 24 (G): N 109.105 109.105 106.807 2.298 RESID 24 (G): C 173.844 173.844 174.037 -0.193 RESID 24 (G): CA 44.996 44.996 45.414 -0.418 RESID 24 (G): H 8.346 8.346 7.539 0.807 RESID 25 (K): N 117.557 117.557 120.442 -2.885 RESID 25 (K): HA 4.354 4.354 4.399 -0.045 RESID 25 (K): C 175.862 175.862 176.223 -0.361 RESID 25 (K): CA 56.178 56.178 55.792 0.386 RESID 25 (K): CB 33.640 33.640 33.294 0.346 RESID 25 (K): H 7.584 7.584 7.934 -0.350 RESID 26 (M): N 116.628 116.628 119.784 -3.156 RESID 26 (M): HA 5.995 5.995 4.529 1.466 RESID 26 (M): C 175.724 175.724 176.504 -0.780 RESID 26 (M): CA 55.469 55.469 56.539 -1.070 RESID 26 (M): CB 36.562 36.562 34.358 2.204 RESID 26 (M): H 8.599 8.599 8.685 -0.086 RESID 27 (G): N 104.570 104.570 105.917 -1.347 RESID 27 (G): C 183.552 183.552 172.827 10.725 RESID 27 (G): CA 44.461 44.461 44.921 -0.460 RESID 27 (G): H 9.063 9.063 8.281 0.782 RESID 28 (M): N 119.860 119.860 124.884 -5.024 RESID 28 (M): HA 5.302 5.302 4.607 0.695 RESID 28 (M): C 173.431 173.431 174.576 -1.145 RESID 28 (M): CA 52.106 52.106 55.769 -3.663 RESID 28 (M): CB 31.508 31.508 34.913 -3.405 RESID 28 (M): H 8.751 8.751 8.995 -0.244 RESID 29 (E): N 123.440 123.440 125.751 -2.311 RESID 29 (E): HA 5.007 5.007 4.976 0.031 RESID 29 (E): C 175.479 175.479 174.836 0.643 RESID 29 (E): CA 54.099 54.099 55.429 -1.330 RESID 29 (E): CB 34.430 34.430 32.622 1.808 RESID 29 (E): H 8.904 8.904 8.406 0.498 RESID 30 (N): N 123.219 123.219 125.015 -1.796 RESID 30 (N): HA 4.623 4.623 4.911 -0.288 RESID 30 (N): C 176.886 176.886 176.920 -0.034 RESID 30 (N): CA 51.418 51.418 52.883 -1.465 RESID 30 (N): CB 39.168 39.168 40.146 -0.978 RESID 30 (N): H 9.339 9.339 8.955 0.384 RESID 31 (K): N 116.491 116.491 119.917 -3.426 RESID 31 (K): HA 3.942 3.942 4.000 -0.058 RESID 31 (K): C 175.663 175.663 176.895 -1.232 RESID 31 (K): CA 58.106 58.106 58.820 -0.714 RESID 31 (K): CB 31.429 31.429 31.997 -0.568 RESID 31 (K): H 8.512 8.512 8.647 -0.135 RESID 32 (F): N 117.885 117.885 118.395 -0.510 RESID 32 (F): HA 4.755 4.755 4.457 0.298 RESID 32 (F): C 176.060 176.060 176.036 0.024 RESID 32 (F): CA 56.577 56.577 57.525 -0.948 RESID 32 (F): CB 38.852 38.852 38.540 0.312 RESID 32 (F): H 7.507 7.507 7.912 -0.405 RESID 33 (G): N 108.245 108.245 108.569 -0.324 RESID 33 (G): C 173.828 173.828 173.711 0.117 RESID 33 (G): CA 45.646 45.646 45.657 -0.011 RESID 33 (G): H 8.062 8.062 8.282 -0.220 RESID 34 (K): N 117.724 117.724 120.560 -2.836 RESID 34 (K): HA 4.642 4.642 4.472 0.170 RESID 34 (K): C 175.862 175.862 175.489 0.373 RESID 34 (K): CA 53.061 53.061 55.328 -2.267 RESID 34 (K): CB 34.193 34.193 34.447 -0.254 RESID 34 (K): H 7.561 7.561 7.581 -0.020 RESID 35 (S): N 117.079 117.079 120.294 -3.215 RESID 35 (S): HA 5.001 5.001 4.766 0.235 RESID 35 (S): C 174.210 174.210 174.278 -0.068 RESID 35 (S): CA 57.953 57.953 58.707 -0.754 RESID 35 (S): CB 64.043 64.043 63.625 0.418 RESID 35 (S): H 8.588 8.588 8.549 0.039 RESID 36 (M): N 117.966 117.966 123.238 -5.272 RESID 36 (M): HA 4.765 4.765 4.537 0.228 RESID 36 (M): C 173.461 173.461 175.410 -1.949 RESID 36 (M): CA 54.055 54.055 53.724 0.331 RESID 36 (M): CB 36.009 36.009 35.041 0.968 RESID 36 (M): H 8.044 8.044 8.419 -0.375 RESID 37 (N): N 122.101 122.101 122.989 -0.888 RESID 37 (N): HA 4.695 4.695 4.741 -0.046 RESID 37 (N): C 175.770 175.770 174.633 1.137 RESID 37 (N): CA 54.017 54.017 53.163 0.854 RESID 37 (N): CB 40.984 40.984 38.774 2.210 RESID 37 (N): H 8.753 8.753 8.707 0.046 RESID 38 (M): N 122.627 122.627 127.221 -4.594 RESID 38 (M): HA 4.623 4.623 4.790 -0.167 RESID 38 (M): CA 54.093 54.093 52.896 1.197 RESID 38 (M): CB 38.708 38.708 33.558 5.150 RESID 38 (M): H 8.133 8.133 7.937 0.196 RESID 39 (P): HA 4.280 4.280 4.190 0.090 RESID 39 (P): C 175.831 175.831 176.289 -0.458 RESID 39 (P): CA 62.654 62.654 62.885 -0.231 RESID 39 (P): CB 32.456 32.456 32.178 0.278 RESID 40 (E): N 120.437 120.437 124.828 -4.391 RESID 40 (E): HA 3.696 3.696 4.066 -0.370 RESID 40 (E): C 177.757 177.757 177.717 0.040 RESID 40 (E): CA 57.800 57.800 57.523 0.277 RESID 40 (E): CB 30.008 30.008 29.525 0.483 RESID 40 (E): H 8.322 8.322 8.477 -0.155 RESID 41 (G): N 112.092 112.092 115.575 -3.483 RESID 41 (G): C 173.935 173.935 174.870 -0.935 RESID 41 (G): CA 44.805 44.805 44.865 -0.060 RESID 41 (G): H 9.188 9.188 8.502 0.686 RESID 42 (K): N 120.325 120.325 123.568 -3.243 RESID 42 (K): HA 4.248 4.248 4.248 0.000 RESID 42 (K): C 175.755 175.755 176.403 -0.648 RESID 42 (K): CA 55.698 55.698 55.830 -0.132 RESID 42 (K): CB 32.851 32.851 31.174 1.677 RESID 42 (K): H 6.967 6.967 7.772 -0.805 RESID 43 (V): N 124.724 124.724 122.501 2.223 RESID 43 (V): HA 3.977 3.977 3.681 0.296 RESID 43 (V): C 175.770 175.770 175.841 -0.071 RESID 43 (V): CA 63.610 63.610 64.759 -1.149 RESID 43 (V): CB 31.982 31.982 31.817 0.165 RESID 43 (V): H 8.572 8.572 8.570 0.002 RESID 44 (M): N 127.278 127.278 128.174 -0.896 RESID 44 (M): HA 4.545 4.545 4.794 -0.249 RESID 44 (M): C 173.522 173.522 174.725 -1.203 RESID 44 (M): CA 53.558 53.558 54.576 -1.018 RESID 44 (M): CB 34.351 34.351 35.846 -1.495 RESID 44 (M): H 8.963 8.963 8.898 0.065 RESID 45 (E): N 122.374 122.374 122.349 0.025 RESID 45 (E): HA 5.109 5.109 5.290 -0.181 RESID 45 (E): C 176.320 176.320 176.486 -0.166 RESID 45 (E): CA 54.743 54.743 53.586 1.157 RESID 45 (E): CB 31.982 31.982 32.690 -0.708 RESID 45 (E): H 8.668 8.668 8.651 0.017 RESID 46 (T): N 116.696 116.696 117.426 -0.730 RESID 46 (T): HA 4.757 4.757 4.988 -0.231 RESID 46 (T): C 176.657 176.657 176.712 -0.055 RESID 46 (T): CA 61.317 61.317 60.846 0.471 RESID 46 (T): CB 70.203 70.203 70.872 -0.669 RESID 46 (T): H 9.083 9.083 8.160 0.923 RESID 47 (R): N 119.546 119.546 121.542 -1.996 RESID 47 (R): HA 4.016 4.016 4.059 -0.043 RESID 47 (R): C 176.519 176.519 177.509 -0.990 RESID 47 (R): CA 59.291 59.291 59.176 0.115 RESID 47 (R): CB 29.692 29.692 29.999 -0.307 RESID 47 (R): H 8.580 8.580 8.439 0.141 RESID 48 (D): N 114.579 114.579 116.299 -1.720 RESID 48 (D): HA 4.709 4.709 4.650 0.059 RESID 48 (D): C 176.519 176.519 176.812 -0.293 RESID 48 (D): CA 53.443 53.443 54.246 -0.803 RESID 48 (D): CB 40.432 40.432 40.584 -0.152 RESID 48 (D): H 7.884 7.884 8.041 -0.157 RESID 49 (G): N 107.958 107.958 108.994 -1.036 RESID 49 (G): C 174.547 174.547 174.199 0.348 RESID 49 (G): CA 45.264 45.264 45.545 -0.281 RESID 49 (G): H 7.838 7.838 8.247 -0.409 RESID 50 (T): N 118.527 118.527 116.707 1.820 RESID 50 (T): HA 4.100 4.100 4.217 -0.117 RESID 50 (T): C 173.339 173.339 173.796 -0.457 RESID 50 (T): CA 63.381 63.381 62.477 0.904 RESID 50 (T): CB 68.781 68.781 69.372 -0.591 RESID 50 (T): H 7.783 7.783 7.739 0.044 RESID 51 (K): N 125.284 125.284 130.672 -5.388 RESID 51 (K): HA 5.071 5.071 4.333 0.738 RESID 51 (K): C 176.137 176.137 175.932 0.205 RESID 51 (K): CA 55.087 55.087 56.556 -1.469 RESID 51 (K): CB 33.324 33.324 32.518 0.806 RESID 51 (K): H 8.569 8.569 8.674 -0.105 RESID 52 (I): N 123.781 123.781 123.863 -0.082 RESID 52 (I): HA 4.172 4.172 4.466 -0.294 RESID 52 (I): C 174.730 174.730 174.523 0.207 RESID 52 (I): CA 59.559 59.559 59.638 -0.079 RESID 52 (I): CB 41.853 41.853 40.283 1.570 RESID 52 (I): H 8.887 8.887 8.530 0.357 RESID 53 (I): N 128.421 128.421 125.804 2.617 RESID 53 (I): HA 4.081 4.081 4.289 -0.208 RESID 53 (I): C 176.412 176.412 175.522 0.890 RESID 53 (I): CA 60.476 60.476 60.358 0.118 RESID 53 (I): CB 37.431 37.431 39.633 -2.202 RESID 53 (I): H 8.567 8.567 8.545 0.022 RESID 54 (M): N 126.582 126.582 127.779 -1.197 RESID 54 (M): HA 4.282 4.282 4.253 0.029 RESID 54 (M): C 174.547 174.547 175.407 -0.860 RESID 54 (M): CA 56.424 56.424 55.511 0.913 RESID 54 (M): CB 31.587 31.587 30.348 1.239 RESID 54 (M): H 8.886 8.886 8.886 0.000 RESID 55 (K): N 106.838 106.838 126.420 -19.582 RESID 55 (K): HA 4.704 4.704 4.185 0.519 RESID 55 (K): C 175.051 175.051 178.079 -3.028 RESID 55 (K): CA 55.431 55.431 58.955 -3.524 RESID 55 (K): CB 34.193 34.193 32.483 1.710 RESID 55 (K): H 8.559 8.559 8.539 0.020 RESID 56 (G): N 113.486 113.486 107.456 6.030 RESID 56 (G): C 181.029 181.029 174.171 6.858 RESID 56 (G): CA 44.461 44.461 44.721 -0.260 RESID 56 (G): H 9.317 9.317 8.639 0.678 RESID 57 (N): N 112.557 112.557 118.612 -6.055 RESID 57 (N): HA 4.730 4.730 4.522 0.208 RESID 57 (N): C 177.023 177.023 176.189 0.834 RESID 57 (N): CA 53.978 53.978 54.324 -0.346 RESID 57 (N): CB 37.273 37.273 38.843 -1.570 RESID 57 (N): H 8.732 8.732 8.477 0.255 RESID 58 (E): N 123.440 123.440 120.605 2.835 RESID 58 (E): HA 4.374 4.374 4.405 -0.031 RESID 58 (E): C 176.244 176.244 177.068 -0.824 RESID 58 (E): CA 54.743 54.743 54.856 -0.113 RESID 58 (E): CB 27.797 27.797 27.644 0.153 RESID 58 (E): H 9.124 9.124 8.338 0.786 RESID 59 (I): N 120.912 120.912 118.340 2.572 RESID 59 (I): HA 3.627 3.627 3.850 -0.223 RESID 59 (I): C 177.360 177.360 176.939 0.421 RESID 59 (I): CA 64.833 64.833 63.815 1.018 RESID 59 (I): CB 37.826 37.826 37.627 0.199 RESID 59 (I): H 7.703 7.703 7.686 0.017 RESID 60 (F): N 119.669 119.669 121.826 -2.157 RESID 60 (F): HA 4.483 4.483 4.045 0.438 RESID 60 (F): C 178.889 178.889 176.736 2.153 RESID 60 (F): CA 60.514 60.514 61.353 -0.839 RESID 60 (F): CB 38.063 38.063 38.946 -0.883 RESID 60 (F): H 7.934 7.934 8.001 -0.067 RESID 61 (R): N 119.587 119.587 118.720 0.867 RESID 61 (R): HA 4.037 4.037 4.054 -0.017 RESID 61 (R): C 180.051 180.051 178.201 1.850 RESID 61 (R): CA 58.832 58.832 58.513 0.319 RESID 61 (R): CB 31.597 31.597 29.140 2.457 RESID 61 (R): H 8.133 8.133 8.053 0.080 RESID 62 (L): N 121.008 121.008 120.802 0.206 RESID 62 (L): CA 57.227 57.227 58.019 -0.792 RESID 62 (L): CB 41.236 41.236 42.302 -1.066 RESID 62 (L): H 8.517 8.517 8.101 0.416 RESID 70 (H): C 177.253 177.253 175.636 1.617 RESID 71 (S): N 121.301 121.301 113.848 7.453 RESID 71 (S): C 173.461 173.461 173.134 0.327 RESID 71 (S): CA 58.259 58.259 59.239 -0.980 RESID 71 (S): H 8.652 8.652 6.923 1.729 RESID 72 (E): N 122.601 122.601 120.203 2.398 RESID 72 (E): C 176.916 176.916 174.638 2.278 RESID 72 (E): CA 54.781 54.781 55.612 -0.831 RESID 72 (E): CB 30.008 30.008 30.814 -0.806 RESID 72 (E): H 8.705 8.705 8.503 0.202 RESID 73 (G): N 110.370 110.370 108.768 1.602 RESID 73 (G): C 173.736 173.736 175.170 -1.434 RESID 73 (G): CA 45.264 45.264 45.668 -0.404 RESID 73 (G): H 8.441 8.441 9.020 -0.579 N HA C CA CB H RESID 3 (M): 1.208 ----- ----- 0.274 ----- 0.164 RESID 4 (S): 5.589 ----- 2.161 0.619 ----- 0.717 RESID 5 (N): -2.495 ----- ----- -0.223 ----- -0.103 RESID 6 (V): 2.003 ----- -0.440 -0.539 ----- -0.689 RESID 7 (V): 3.226 -0.204 1.401 3.984 -1.252 0.712 RESID 8 (K): 1.146 -0.125 -2.401 -0.168 2.234 -0.957 RESID 9 (T): 4.925 0.281 0.508 0.929 1.070 0.050 RESID 10 (Y): 0.600 0.078 0.041 -0.526 -0.691 0.900 RESID 11 (D): -2.606 0.290 0.359 -0.646 1.608 0.031 RESID 12 (L): -1.418 0.581 1.853 -1.635 -2.206 0.532 RESID 13 (Q): -2.752 -0.210 -0.760 0.556 -0.436 -0.162 RESID 14 (D): -2.878 -0.160 0.281 0.433 -0.497 -0.028 RESID 15 (G): 1.143 ----- 0.065 -0.623 ----- 0.057 RESID 16 (S): -0.904 -0.118 -0.853 -0.624 -0.125 0.242 RESID 17 (K): -2.102 0.267 0.762 -0.681 1.302 0.934 RESID 18 (V): -4.524 0.053 7.737 -1.604 1.784 0.259 RESID 19 (H): 6.666 -0.086 1.033 0.862 1.478 -0.143 RESID 20 (V): 3.001 -0.138 2.440 0.963 -1.097 1.342 RESID 21 (F): 1.430 0.097 0.950 1.571 0.724 0.846 RESID 22 (K): 0.868 -0.219 -0.675 1.202 0.373 -0.291 RESID 23 (D): -2.296 -0.123 -0.030 -0.052 -0.885 -0.213 RESID 24 (G): 2.298 ----- -0.193 -0.418 ----- 0.807 RESID 25 (K): -2.885 -0.045 -0.361 0.386 0.346 -0.350 RESID 26 (M): -3.156 1.466 -0.780 -1.070 2.204 -0.086 RESID 27 (G): -1.347 ----- 10.725 -0.460 ----- 0.782 RESID 28 (M): -5.024 0.695 -1.145 -3.663 -3.405 -0.244 RESID 29 (E): -2.311 0.031 0.643 -1.330 1.808 0.498 RESID 30 (N): -1.796 -0.288 -0.034 -1.465 -0.978 0.384 RESID 31 (K): -3.426 -0.058 -1.232 -0.714 -0.568 -0.135 RESID 32 (F): -0.510 0.298 0.024 -0.948 0.312 -0.405 RESID 33 (G): -0.324 ----- 0.117 -0.011 ----- -0.220 RESID 34 (K): -2.836 0.170 0.373 -2.267 -0.254 -0.020 RESID 35 (S): -3.215 0.235 -0.068 -0.754 0.418 0.039 RESID 36 (M): -5.272 0.228 -1.949 0.331 0.968 -0.375 RESID 37 (N): -0.888 -0.046 1.137 0.854 2.210 0.046 RESID 38 (M): -4.594 -0.167 ----- 1.197 5.150 0.196 RESID 39 (P): ----- 0.090 -0.458 -0.231 0.278 ----- RESID 40 (E): -4.391 -0.370 0.040 0.277 0.483 -0.155 RESID 41 (G): -3.483 ----- -0.935 -0.060 ----- 0.686 RESID 42 (K): -3.243 0.000 -0.648 -0.132 1.677 -0.805 RESID 43 (V): 2.223 0.296 -0.071 -1.149 0.165 0.002 RESID 44 (M): -0.896 -0.249 -1.203 -1.018 -1.495 0.065 RESID 45 (E): 0.025 -0.181 -0.166 1.157 -0.708 0.017 RESID 46 (T): -0.730 -0.231 -0.055 0.471 -0.669 0.923 RESID 47 (R): -1.996 -0.043 -0.990 0.115 -0.307 0.141 RESID 48 (D): -1.720 0.059 -0.293 -0.803 -0.152 -0.157 RESID 49 (G): -1.036 ----- 0.348 -0.281 ----- -0.409 RESID 50 (T): 1.820 -0.117 -0.457 0.904 -0.591 0.044 RESID 51 (K): -5.388 0.738 0.205 -1.469 0.806 -0.105 RESID 52 (I): -0.082 -0.294 0.207 -0.079 1.570 0.357 RESID 53 (I): 2.617 -0.208 0.890 0.118 -2.202 0.022 RESID 54 (M): -1.197 0.029 -0.860 0.913 1.239 0.000 RESID 55 (K): -19.582 0.519 -3.028 -3.524 1.710 0.020 RESID 56 (G): 6.030 ----- 6.858 -0.260 ----- 0.678 RESID 57 (N): -6.055 0.208 0.834 -0.346 -1.570 0.255 RESID 58 (E): 2.835 -0.031 -0.824 -0.113 0.153 0.786 RESID 59 (I): 2.572 -0.223 0.421 1.018 0.199 0.017 RESID 60 (F): -2.157 0.438 2.153 -0.839 -0.883 -0.067 RESID 61 (R): 0.867 -0.017 1.850 0.319 2.457 0.080 RESID 62 (L): 0.206 ----- ----- -0.792 -1.066 0.416 RESID 70 (H): ----- ----- 1.617 ----- ----- ----- RESID 71 (S): 7.453 ----- 0.327 -0.980 ----- 1.729 RESID 72 (E): 2.398 ----- 2.278 -0.831 -0.806 0.202 RESID 73 (G): 1.602 ----- -1.434 -0.404 ----- -0.579 DATA CS_STAT_INFO N RMS: 3.971 ppm Count: 63 Average Difference: 0.821 +/- 3.917 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 64 Average Difference: -0.090 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 2.209 ppm Count: 60 Average Difference: -0.472 +/- 2.176 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 64 Average Difference: 0.195 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 50 Average Difference: -0.238 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 63 Average Difference: -0.160 +/- 0.501 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 117.855 -0.565 RESID 2 (D): CA 55.038 55.038 55.525 -0.487 RESID 2 (D): H 8.582 8.582 8.198 0.384 RESID 3 (M): N 117.021 117.021 117.154 -0.133 RESID 3 (M): CA 58.045 58.045 57.249 0.796 RESID 3 (M): H 8.539 8.539 7.993 0.546 RESID 4 (S): N 121.274 121.274 112.647 8.627 RESID 4 (S): C 176.458 176.458 175.856 0.602 RESID 4 (S): CA 59.826 59.826 60.581 -0.755 RESID 4 (S): H 8.699 8.699 8.196 0.503 RESID 5 (N): N 115.377 115.377 118.891 -3.514 RESID 5 (N): CA 53.214 53.214 54.450 -1.236 RESID 5 (N): H 8.125 8.125 7.534 0.591 RESID 6 (V): N 121.274 121.274 121.497 -0.223 RESID 6 (V): C 175.755 175.755 174.952 0.803 RESID 6 (V): CA 63.534 63.534 63.445 0.089 RESID 6 (V): H 7.572 7.572 7.615 -0.043 RESID 7 (V): N 125.259 125.259 124.309 0.950 RESID 7 (V): HA 4.296 4.296 4.228 0.068 RESID 7 (V): C 175.602 175.602 173.870 1.732 RESID 7 (V): CA 63.725 63.725 61.973 1.752 RESID 7 (V): CB 32.784 32.784 34.524 -1.740 RESID 7 (V): H 8.572 8.572 8.053 0.519 RESID 8 (K): N 121.875 121.875 128.685 -6.810 RESID 8 (K): HA 4.338 4.338 4.445 -0.107 RESID 8 (K): C 172.743 172.743 174.237 -1.494 RESID 8 (K): CA 55.507 55.507 56.068 -0.561 RESID 8 (K): CB 36.176 36.176 34.831 1.345 RESID 8 (K): H 7.437 7.437 8.615 -1.178 RESID 9 (T): N 121.187 121.187 120.849 0.338 RESID 9 (T): HA 5.106 5.106 4.855 0.251 RESID 9 (T): C 173.660 173.660 173.112 0.548 RESID 9 (T): CA 61.928 61.928 61.695 0.233 RESID 9 (T): CB 71.703 71.703 70.109 1.594 RESID 9 (T): H 8.041 8.041 7.838 0.203 RESID 10 (Y): N 123.795 123.795 125.395 -1.600 RESID 10 (Y): HA 4.786 4.786 4.603 0.183 RESID 10 (Y): C 174.684 174.684 174.744 -0.060 RESID 10 (Y): CA 56.348 56.348 56.557 -0.209 RESID 10 (Y): CB 40.274 40.274 38.632 1.642 RESID 10 (Y): H 9.078 9.078 8.067 1.011 RESID 11 (D): N 123.002 123.002 125.852 -2.850 RESID 11 (D): HA 4.755 4.755 4.531 0.224 RESID 11 (D): C 176.137 176.137 175.469 0.668 RESID 11 (D): CA 54.666 54.666 55.496 -0.830 RESID 11 (D): CB 41.695 41.695 40.541 1.154 RESID 11 (D): H 8.814 8.814 8.949 -0.135 RESID 12 (L): N 121.896 121.896 123.744 -1.848 RESID 12 (L): HA 4.807 4.807 4.247 0.560 RESID 12 (L): C 179.072 179.072 178.421 0.651 RESID 12 (L): CA 53.940 53.940 55.526 -1.586 RESID 12 (L): CB 40.984 40.984 42.904 -1.920 RESID 12 (L): H 8.606 8.606 8.128 0.478 RESID 13 (Q): N 119.615 119.615 122.252 -2.637 RESID 13 (Q): HA 3.977 3.977 4.167 -0.190 RESID 13 (Q): C 175.923 175.923 176.488 -0.565 RESID 13 (Q): CA 58.488 58.488 58.261 0.227 RESID 13 (Q): CB 28.270 28.270 28.614 -0.344 RESID 13 (Q): H 8.360 8.360 8.523 -0.163 RESID 14 (D): N 115.289 115.289 118.652 -3.363 RESID 14 (D): HA 4.487 4.487 4.677 -0.190 RESID 14 (D): C 177.161 177.161 176.919 0.242 RESID 14 (D): CA 53.405 53.405 54.045 -0.640 RESID 14 (D): CB 39.879 39.879 39.741 0.138 RESID 14 (D): H 7.843 7.843 8.099 -0.256 RESID 15 (G): N 107.917 107.917 107.567 0.350 RESID 15 (G): C 174.333 174.333 174.622 -0.289 RESID 15 (G): CA 45.188 45.188 45.980 -0.792 RESID 15 (G): H 7.799 7.799 7.665 0.134 RESID 16 (S): N 116.054 116.054 118.249 -2.195 RESID 16 (S): HA 4.405 4.405 4.503 -0.098 RESID 16 (S): C 172.146 172.146 173.051 -0.905 RESID 16 (S): CA 58.450 58.450 58.375 0.075 RESID 16 (S): CB 64.517 64.517 64.022 0.495 RESID 16 (S): H 7.927 7.927 7.882 0.045 RESID 17 (K): N 117.434 117.434 117.530 -0.096 RESID 17 (K): HA 5.183 5.183 5.003 0.180 RESID 17 (K): C 175.724 175.724 175.622 0.102 RESID 17 (K): CA 55.049 55.049 55.648 -0.599 RESID 17 (K): CB 37.668 37.668 35.502 2.166 RESID 17 (K): H 9.127 9.127 7.742 1.385 RESID 18 (V): N 117.543 117.543 121.828 -4.285 RESID 18 (V): HA 5.015 5.015 4.604 0.411 RESID 18 (V): C 183.445 183.445 175.148 8.297 RESID 18 (V): CA 58.679 58.679 61.948 -3.269 RESID 18 (V): CB 34.509 34.509 32.946 1.563 RESID 18 (V): H 8.580 8.580 8.288 0.292 RESID 19 (H): N 128.371 128.371 122.382 5.989 RESID 19 (H): HA 5.006 5.006 5.077 -0.071 RESID 19 (H): C 174.302 174.302 173.377 0.925 RESID 19 (H): CA 54.590 54.590 54.437 0.153 RESID 19 (H): CB 33.087 33.087 32.239 0.848 RESID 19 (H): H 8.901 8.901 8.728 0.173 RESID 20 (V): N 123.150 123.150 121.889 1.261 RESID 20 (V): HA 4.446 4.446 4.519 -0.073 RESID 20 (V): C 176.045 176.045 173.405 2.640 RESID 20 (V): CA 61.508 61.508 60.152 1.356 RESID 20 (V): CB 32.614 32.614 33.221 -0.607 RESID 20 (V): H 9.351 9.351 7.725 1.626 RESID 21 (F): N 124.942 124.942 121.598 3.344 RESID 21 (F): HA 4.886 4.886 4.580 0.306 RESID 21 (F): C 178.613 178.613 177.695 0.918 RESID 21 (F): CA 58.718 58.718 56.802 1.916 RESID 21 (F): CB 40.669 40.669 40.291 0.378 RESID 21 (F): H 9.324 9.324 8.647 0.677 RESID 22 (K): N 122.104 122.104 121.197 0.907 RESID 22 (K): HA 3.939 3.939 4.175 -0.236 RESID 22 (K): C 175.969 175.969 176.792 -0.823 RESID 22 (K): CA 59.864 59.864 58.760 1.104 RESID 22 (K): CB 32.614 32.614 32.071 0.543 RESID 22 (K): H 8.411 8.411 8.811 -0.400 RESID 23 (D): N 114.797 114.797 117.558 -2.761 RESID 23 (D): HA 4.489 4.489 4.644 -0.155 RESID 23 (D): C 176.794 176.794 176.021 0.773 RESID 23 (D): CA 53.405 53.405 53.709 -0.304 RESID 23 (D): CB 39.642 39.642 40.389 -0.747 RESID 23 (D): H 8.006 8.006 8.176 -0.170 RESID 24 (G): N 109.105 109.105 107.119 1.986 RESID 24 (G): C 173.844 173.844 174.868 -1.024 RESID 24 (G): CA 44.996 44.996 46.048 -1.052 RESID 24 (G): H 8.346 8.346 7.502 0.844 RESID 25 (K): N 117.557 117.557 121.082 -3.525 RESID 25 (K): HA 4.354 4.354 4.343 0.011 RESID 25 (K): C 175.862 175.862 176.487 -0.625 RESID 25 (K): CA 56.178 56.178 56.764 -0.586 RESID 25 (K): CB 33.640 33.640 32.994 0.646 RESID 25 (K): H 7.584 7.584 8.168 -0.584 RESID 26 (M): N 116.628 116.628 120.436 -3.808 RESID 26 (M): HA 5.995 5.995 4.518 1.477 RESID 26 (M): C 175.724 175.724 176.283 -0.559 RESID 26 (M): CA 55.469 55.469 56.350 -0.881 RESID 26 (M): CB 36.562 36.562 34.923 1.639 RESID 26 (M): H 8.599 8.599 8.734 -0.135 RESID 27 (G): N 104.570 104.570 106.282 -1.712 RESID 27 (G): C 183.552 183.552 173.077 10.475 RESID 27 (G): CA 44.461 44.461 44.957 -0.496 RESID 27 (G): H 9.063 9.063 8.321 0.742 RESID 28 (M): N 119.860 119.860 125.444 -5.584 RESID 28 (M): HA 5.302 5.302 4.627 0.675 RESID 28 (M): C 173.431 173.431 174.528 -1.097 RESID 28 (M): CA 52.106 52.106 54.414 -2.308 RESID 28 (M): CB 31.508 31.508 32.141 -0.633 RESID 28 (M): H 8.751 8.751 9.035 -0.284 RESID 29 (E): N 123.440 123.440 126.082 -2.642 RESID 29 (E): HA 5.007 5.007 4.730 0.277 RESID 29 (E): C 175.479 175.479 175.681 -0.202 RESID 29 (E): CA 54.099 54.099 54.863 -0.764 RESID 29 (E): CB 34.430 34.430 30.513 3.917 RESID 29 (E): H 8.904 8.904 8.090 0.814 RESID 30 (N): N 123.219 123.219 123.787 -0.568 RESID 30 (N): HA 4.623 4.623 4.710 -0.087 RESID 30 (N): C 176.886 176.886 175.955 0.931 RESID 30 (N): CA 51.418 51.418 53.252 -1.833 RESID 30 (N): CB 39.168 39.168 39.703 -0.535 RESID 30 (N): H 9.339 9.339 8.527 0.812 RESID 31 (K): N 116.491 116.491 120.451 -3.960 RESID 31 (K): HA 3.942 3.942 4.157 -0.215 RESID 31 (K): C 175.663 175.663 176.406 -0.743 RESID 31 (K): CA 58.106 58.106 57.535 0.571 RESID 31 (K): CB 31.429 31.429 31.231 0.198 RESID 31 (K): H 8.512 8.512 8.600 -0.088 RESID 32 (F): N 117.885 117.885 119.433 -1.548 RESID 32 (F): HA 4.755 4.755 4.503 0.252 RESID 32 (F): C 176.060 176.060 176.066 -0.006 RESID 32 (F): CA 56.577 56.577 57.252 -0.675 RESID 32 (F): CB 38.852 38.852 38.888 -0.036 RESID 32 (F): H 7.507 7.507 7.759 -0.252 RESID 33 (G): N 108.245 108.245 106.762 1.483 RESID 33 (G): C 173.828 173.828 173.670 0.158 RESID 33 (G): CA 45.646 45.646 45.294 0.352 RESID 33 (G): H 8.062 8.062 7.740 0.322 RESID 34 (K): N 117.724 117.724 118.120 -0.396 RESID 34 (K): HA 4.642 4.642 4.677 -0.035 RESID 34 (K): C 175.862 175.862 174.651 1.211 RESID 34 (K): CA 53.061 53.061 53.921 -0.860 RESID 34 (K): CB 34.193 34.193 36.551 -2.358 RESID 34 (K): H 7.561 7.561 7.406 0.155 RESID 35 (S): N 117.079 117.079 115.140 1.939 RESID 35 (S): HA 5.001 5.001 4.813 0.188 RESID 35 (S): C 174.210 174.210 174.056 0.154 RESID 35 (S): CA 57.953 57.953 57.472 0.481 RESID 35 (S): CB 64.043 64.043 65.029 -0.986 RESID 35 (S): H 8.588 8.588 8.404 0.184 RESID 36 (M): N 117.966 117.966 121.689 -3.723 RESID 36 (M): HA 4.765 4.765 4.641 0.124 RESID 36 (M): C 173.461 173.461 174.515 -1.054 RESID 36 (M): CA 54.055 54.055 54.039 0.016 RESID 36 (M): CB 36.009 36.009 35.478 0.531 RESID 36 (M): H 8.044 8.044 8.438 -0.394 RESID 37 (N): N 122.101 122.101 124.110 -2.009 RESID 37 (N): HA 4.695 4.695 4.658 0.037 RESID 37 (N): C 175.770 175.770 174.863 0.907 RESID 37 (N): CA 54.017 54.017 53.655 0.362 RESID 37 (N): CB 40.984 40.984 38.699 2.285 RESID 37 (N): H 8.753 8.753 8.691 0.062 RESID 38 (M): N 122.627 122.627 127.254 -4.627 RESID 38 (M): HA 4.623 4.623 4.845 -0.222 RESID 38 (M): CA 54.093 54.093 52.714 1.379 RESID 38 (M): CB 38.708 38.708 34.251 4.457 RESID 38 (M): H 8.133 8.133 8.020 0.113 RESID 39 (P): HA 4.280 4.280 4.383 -0.103 RESID 39 (P): C 175.831 175.831 176.504 -0.673 RESID 39 (P): CA 62.654 62.654 62.235 0.419 RESID 39 (P): CB 32.456 32.456 32.174 0.282 RESID 40 (E): N 120.437 120.437 125.151 -4.714 RESID 40 (E): HA 3.696 3.696 3.916 -0.220 RESID 40 (E): C 177.757 177.757 177.976 -0.219 RESID 40 (E): CA 57.800 57.800 58.165 -0.365 RESID 40 (E): CB 30.008 30.008 29.578 0.430 RESID 40 (E): H 8.322 8.322 8.401 -0.079 RESID 41 (G): N 112.092 112.092 114.258 -2.166 RESID 41 (G): C 173.935 173.935 174.389 -0.454 RESID 41 (G): CA 44.805 44.805 44.941 -0.136 RESID 41 (G): H 9.188 9.188 8.503 0.685 RESID 42 (K): N 120.325 120.325 123.996 -3.671 RESID 42 (K): HA 4.248 4.248 4.273 -0.025 RESID 42 (K): C 175.755 175.755 176.968 -1.213 RESID 42 (K): CA 55.698 55.698 55.156 0.542 RESID 42 (K): CB 32.851 32.851 31.570 1.281 RESID 42 (K): H 6.967 6.967 7.716 -0.749 RESID 43 (V): N 124.724 124.724 124.536 0.188 RESID 43 (V): HA 3.977 3.977 3.695 0.282 RESID 43 (V): C 175.770 175.770 175.904 -0.134 RESID 43 (V): CA 63.610 63.610 64.119 -0.509 RESID 43 (V): CB 31.982 31.982 31.567 0.415 RESID 43 (V): H 8.572 8.572 8.230 0.342 RESID 44 (M): N 127.278 127.278 127.375 -0.097 RESID 44 (M): HA 4.545 4.545 4.804 -0.259 RESID 44 (M): C 173.522 173.522 174.841 -1.319 RESID 44 (M): CA 53.558 53.558 54.520 -0.962 RESID 44 (M): CB 34.351 34.351 35.136 -0.785 RESID 44 (M): H 8.963 8.963 8.453 0.510 RESID 45 (E): N 122.374 122.374 123.718 -1.344 RESID 45 (E): HA 5.109 5.109 5.137 -0.028 RESID 45 (E): C 176.320 176.320 176.630 -0.310 RESID 45 (E): CA 54.743 54.743 53.669 1.074 RESID 45 (E): CB 31.982 31.982 32.460 -0.478 RESID 45 (E): H 8.668 8.668 8.767 -0.099 RESID 46 (T): N 116.696 116.696 117.703 -1.007 RESID 46 (T): HA 4.757 4.757 4.981 -0.224 RESID 46 (T): C 176.657 176.657 177.086 -0.429 RESID 46 (T): CA 61.317 61.317 61.442 -0.125 RESID 46 (T): CB 70.203 70.203 70.743 -0.540 RESID 46 (T): H 9.083 9.083 8.323 0.760 RESID 47 (R): N 119.546 119.546 121.463 -1.917 RESID 47 (R): HA 4.016 4.016 4.112 -0.096 RESID 47 (R): C 176.519 176.519 177.249 -0.730 RESID 47 (R): CA 59.291 59.291 58.944 0.346 RESID 47 (R): CB 29.692 29.692 29.664 0.028 RESID 47 (R): H 8.580 8.580 8.456 0.124 RESID 48 (D): N 114.579 114.579 116.878 -2.299 RESID 48 (D): HA 4.709 4.709 4.620 0.089 RESID 48 (D): C 176.519 176.519 176.732 -0.213 RESID 48 (D): CA 53.443 53.443 54.201 -0.758 RESID 48 (D): CB 40.432 40.432 40.069 0.363 RESID 48 (D): H 7.884 7.884 8.249 -0.365 RESID 49 (G): N 107.958 107.958 108.201 -0.243 RESID 49 (G): C 174.547 174.547 174.451 0.096 RESID 49 (G): CA 45.264 45.264 45.255 0.009 RESID 49 (G): H 7.838 7.838 7.799 0.039 RESID 50 (T): N 118.527 118.527 117.844 0.683 RESID 50 (T): HA 4.100 4.100 4.208 -0.108 RESID 50 (T): C 173.339 173.339 173.914 -0.575 RESID 50 (T): CA 63.381 63.381 62.362 1.019 RESID 50 (T): CB 68.781 68.781 69.439 -0.658 RESID 50 (T): H 7.783 7.783 8.365 -0.582 RESID 51 (K): N 125.284 125.284 130.763 -5.479 RESID 51 (K): HA 5.071 5.071 4.338 0.733 RESID 51 (K): C 176.137 176.137 176.006 0.131 RESID 51 (K): CA 55.087 55.087 56.687 -1.600 RESID 51 (K): CB 33.324 33.324 32.723 0.601 RESID 51 (K): H 8.569 8.569 8.690 -0.121 RESID 52 (I): N 123.781 123.781 123.767 0.014 RESID 52 (I): HA 4.172 4.172 4.465 -0.293 RESID 52 (I): C 174.730 174.730 174.615 0.115 RESID 52 (I): CA 59.559 59.559 59.716 -0.157 RESID 52 (I): CB 41.853 41.853 40.198 1.655 RESID 52 (I): H 8.887 8.887 8.788 0.099 RESID 53 (I): N 128.421 128.421 125.933 2.488 RESID 53 (I): HA 4.081 4.081 4.237 -0.156 RESID 53 (I): C 176.412 176.412 175.787 0.625 RESID 53 (I): CA 60.476 60.476 60.372 0.104 RESID 53 (I): CB 37.431 37.431 39.559 -2.128 RESID 53 (I): H 8.567 8.567 8.456 0.111 RESID 54 (M): N 126.582 126.582 126.549 0.033 RESID 54 (M): HA 4.282 4.282 4.340 -0.058 RESID 54 (M): C 174.547 174.547 175.713 -1.166 RESID 54 (M): CA 56.424 56.424 55.374 1.050 RESID 54 (M): CB 31.587 31.587 30.576 1.011 RESID 54 (M): H 8.886 8.886 8.744 0.142 RESID 55 (K): N 106.838 106.838 126.988 -20.150 RESID 55 (K): HA 4.704 4.704 4.155 0.549 RESID 55 (K): C 175.051 175.051 177.532 -2.481 RESID 55 (K): CA 55.431 55.431 58.998 -3.567 RESID 55 (K): CB 34.193 34.193 32.543 1.650 RESID 55 (K): H 8.559 8.559 8.193 0.366 RESID 56 (G): N 113.486 113.486 106.642 6.844 RESID 56 (G): C 181.029 181.029 173.944 7.085 RESID 56 (G): CA 44.461 44.461 44.676 -0.215 RESID 56 (G): H 9.317 9.317 8.493 0.824 RESID 57 (N): N 112.557 112.557 119.556 -6.999 RESID 57 (N): HA 4.730 4.730 4.563 0.167 RESID 57 (N): C 177.023 177.023 175.708 1.315 RESID 57 (N): CA 53.978 53.978 53.892 0.086 RESID 57 (N): CB 37.273 37.273 38.994 -1.721 RESID 57 (N): H 8.732 8.732 8.011 0.721 RESID 58 (E): N 123.440 123.440 120.207 3.233 RESID 58 (E): HA 4.374 4.374 4.378 -0.004 RESID 58 (E): C 176.244 176.244 176.902 -0.658 RESID 58 (E): CA 54.743 54.743 55.845 -1.102 RESID 58 (E): CB 27.797 27.797 27.927 -0.130 RESID 58 (E): H 9.124 9.124 8.438 0.686 RESID 59 (I): N 120.912 120.912 119.586 1.326 RESID 59 (I): HA 3.627 3.627 4.058 -0.431 RESID 59 (I): C 177.360 177.360 176.824 0.536 RESID 59 (I): CA 64.833 64.833 63.326 1.507 RESID 59 (I): CB 37.826 37.826 38.004 -0.178 RESID 59 (I): H 7.703 7.703 7.992 -0.289 RESID 60 (F): N 119.669 119.669 120.930 -1.261 RESID 60 (F): HA 4.483 4.483 4.367 0.116 RESID 60 (F): C 178.889 178.889 176.184 2.705 RESID 60 (F): CA 60.514 60.514 60.372 0.142 RESID 60 (F): CB 38.063 38.063 39.030 -0.967 RESID 60 (F): H 7.934 7.934 8.323 -0.389 RESID 61 (R): N 119.587 119.587 117.781 1.806 RESID 61 (R): HA 4.037 4.037 3.930 0.107 RESID 61 (R): C 180.051 180.051 177.790 2.261 RESID 61 (R): CA 58.832 58.832 57.471 1.361 RESID 61 (R): CB 31.597 31.597 29.117 2.480 RESID 61 (R): H 8.133 8.133 7.482 0.651 RESID 62 (L): N 121.008 121.008 121.491 -0.483 RESID 62 (L): CA 57.227 57.227 57.268 -0.041 RESID 62 (L): CB 41.236 41.236 42.053 -0.817 RESID 62 (L): H 8.517 8.517 7.870 0.647 RESID 70 (H): C 177.253 177.253 173.268 3.985 RESID 71 (S): N 121.301 121.301 111.656 9.645 RESID 71 (S): C 173.461 173.461 173.723 -0.262 RESID 71 (S): CA 58.259 58.259 58.280 -0.021 RESID 71 (S): H 8.652 8.652 7.740 0.912 RESID 72 (E): N 122.601 122.601 122.190 0.411 RESID 72 (E): C 176.916 176.916 177.297 -0.381 RESID 72 (E): CA 54.781 54.781 56.869 -2.088 RESID 72 (E): CB 30.008 30.008 29.953 0.055 RESID 72 (E): H 8.705 8.705 8.354 0.351 RESID 73 (G): N 110.370 110.370 111.780 -1.410 RESID 73 (G): C 173.736 173.736 175.156 -1.420 RESID 73 (G): CA 45.264 45.264 45.163 0.101 RESID 73 (G): H 8.441 8.441 8.683 -0.242 N HA C CA CB H RESID 3 (M): -0.133 ----- ----- 0.796 ----- 0.546 RESID 4 (S): 8.627 ----- 0.602 -0.755 ----- 0.503 RESID 5 (N): -3.514 ----- ----- -1.236 ----- 0.591 RESID 6 (V): -0.223 ----- 0.803 0.089 ----- -0.043 RESID 7 (V): 0.950 0.068 1.732 1.752 -1.740 0.519 RESID 8 (K): -6.810 -0.107 -1.494 -0.561 1.345 -1.178 RESID 9 (T): 0.338 0.251 0.548 0.233 1.594 0.203 RESID 10 (Y): -1.600 0.183 -0.060 -0.209 1.642 1.011 RESID 11 (D): -2.850 0.224 0.668 -0.830 1.154 -0.135 RESID 12 (L): -1.848 0.560 0.651 -1.586 -1.920 0.478 RESID 13 (Q): -2.637 -0.190 -0.565 0.227 -0.344 -0.163 RESID 14 (D): -3.363 -0.190 0.242 -0.640 0.138 -0.256 RESID 15 (G): 0.350 ----- -0.289 -0.792 ----- 0.134 RESID 16 (S): -2.195 -0.098 -0.905 0.075 0.495 0.045 RESID 17 (K): -0.096 0.180 0.102 -0.599 2.166 1.385 RESID 18 (V): -4.285 0.411 8.297 -3.269 1.563 0.292 RESID 19 (H): 5.989 -0.071 0.925 0.153 0.848 0.173 RESID 20 (V): 1.261 -0.073 2.640 1.356 -0.607 1.626 RESID 21 (F): 3.344 0.306 0.918 1.916 0.378 0.677 RESID 22 (K): 0.907 -0.236 -0.823 1.104 0.543 -0.400 RESID 23 (D): -2.761 -0.155 0.773 -0.304 -0.747 -0.170 RESID 24 (G): 1.986 ----- -1.024 -1.052 ----- 0.844 RESID 25 (K): -3.525 0.011 -0.625 -0.586 0.646 -0.584 RESID 26 (M): -3.808 1.477 -0.559 -0.881 1.639 -0.135 RESID 27 (G): -1.712 ----- 10.475 -0.496 ----- 0.742 RESID 28 (M): -5.584 0.675 -1.097 -2.308 -0.633 -0.284 RESID 29 (E): -2.642 0.277 -0.202 -0.764 3.917 0.814 RESID 30 (N): -0.568 -0.087 0.931 -1.833 -0.535 0.812 RESID 31 (K): -3.960 -0.215 -0.743 0.571 0.198 -0.088 RESID 32 (F): -1.548 0.252 -0.006 -0.675 -0.036 -0.252 RESID 33 (G): 1.483 ----- 0.158 0.352 ----- 0.322 RESID 34 (K): -0.396 -0.035 1.211 -0.860 -2.358 0.155 RESID 35 (S): 1.939 0.188 0.154 0.481 -0.986 0.184 RESID 36 (M): -3.723 0.124 -1.054 0.016 0.531 -0.394 RESID 37 (N): -2.009 0.037 0.907 0.362 2.285 0.062 RESID 38 (M): -4.627 -0.222 ----- 1.379 4.457 0.113 RESID 39 (P): ----- -0.103 -0.673 0.419 0.282 ----- RESID 40 (E): -4.714 -0.220 -0.219 -0.365 0.430 -0.079 RESID 41 (G): -2.166 ----- -0.454 -0.136 ----- 0.685 RESID 42 (K): -3.671 -0.025 -1.213 0.542 1.281 -0.749 RESID 43 (V): 0.188 0.282 -0.134 -0.509 0.415 0.342 RESID 44 (M): -0.097 -0.259 -1.319 -0.962 -0.785 0.510 RESID 45 (E): -1.344 -0.028 -0.310 1.074 -0.478 -0.099 RESID 46 (T): -1.007 -0.224 -0.429 -0.125 -0.540 0.760 RESID 47 (R): -1.917 -0.096 -0.730 0.346 0.028 0.124 RESID 48 (D): -2.299 0.089 -0.213 -0.758 0.363 -0.365 RESID 49 (G): -0.243 ----- 0.096 0.009 ----- 0.039 RESID 50 (T): 0.683 -0.108 -0.575 1.019 -0.658 -0.582 RESID 51 (K): -5.479 0.733 0.131 -1.600 0.601 -0.121 RESID 52 (I): 0.014 -0.293 0.115 -0.157 1.655 0.099 RESID 53 (I): 2.488 -0.156 0.625 0.104 -2.128 0.111 RESID 54 (M): 0.033 -0.058 -1.166 1.050 1.011 0.142 RESID 55 (K): -20.150 0.549 -2.481 -3.567 1.650 0.366 RESID 56 (G): 6.844 ----- 7.085 -0.215 ----- 0.824 RESID 57 (N): -6.999 0.167 1.315 0.086 -1.721 0.721 RESID 58 (E): 3.233 -0.004 -0.658 -1.102 -0.130 0.686 RESID 59 (I): 1.326 -0.431 0.536 1.507 -0.178 -0.289 RESID 60 (F): -1.261 0.116 2.705 0.142 -0.967 -0.389 RESID 61 (R): 1.806 0.107 2.261 1.361 2.480 0.651 RESID 62 (L): -0.483 ----- ----- -0.041 -0.817 0.647 RESID 70 (H): ----- ----- 3.985 ----- ----- ----- RESID 71 (S): 9.645 ----- -0.262 -0.021 ----- 0.912 RESID 72 (E): 0.411 ----- -0.381 -2.088 0.055 0.351 RESID 73 (G): -1.410 ----- -1.420 0.101 ----- -0.242 DATA CS_STAT_INFO N RMS: 4.153 ppm Count: 63 Average Difference: 1.054 +/- 4.049 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 64 Average Difference: -0.122 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 2.241 ppm Count: 60 Average Difference: -0.492 +/- 2.205 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 64 Average Difference: 0.215 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 50 Average Difference: -0.350 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 63 Average Difference: -0.216 +/- 0.514 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 121.188 -3.898 RESID 2 (D): CA 55.038 55.038 54.643 0.395 RESID 2 (D): H 8.582 8.582 8.181 0.401 RESID 3 (M): N 117.021 117.021 120.348 -3.327 RESID 3 (M): CA 58.045 58.045 57.670 0.374 RESID 3 (M): H 8.539 8.539 8.067 0.472 RESID 4 (S): N 121.274 121.274 115.286 5.988 RESID 4 (S): C 176.458 176.458 173.779 2.679 RESID 4 (S): CA 59.826 59.826 59.616 0.210 RESID 4 (S): H 8.699 8.699 7.968 0.731 RESID 5 (N): N 115.377 115.377 116.604 -1.227 RESID 5 (N): CA 53.214 53.214 53.086 0.128 RESID 5 (N): H 8.125 8.125 8.213 -0.088 RESID 6 (V): N 121.274 121.274 118.807 2.467 RESID 6 (V): C 175.755 175.755 176.386 -0.631 RESID 6 (V): CA 63.534 63.534 62.448 1.086 RESID 6 (V): H 7.572 7.572 7.977 -0.405 RESID 7 (V): N 125.259 125.259 124.611 0.648 RESID 7 (V): HA 4.296 4.296 4.169 0.127 RESID 7 (V): C 175.602 175.602 175.576 0.026 RESID 7 (V): CA 63.725 63.725 60.821 2.904 RESID 7 (V): CB 32.784 32.784 33.099 -0.314 RESID 7 (V): H 8.572 8.572 7.973 0.599 RESID 8 (K): N 121.875 121.875 120.779 1.096 RESID 8 (K): HA 4.338 4.338 4.451 -0.113 RESID 8 (K): C 172.743 172.743 174.565 -1.822 RESID 8 (K): CA 55.507 55.507 56.134 -0.627 RESID 8 (K): CB 36.176 36.176 35.241 0.935 RESID 8 (K): H 7.437 7.437 8.241 -0.804 RESID 9 (T): N 121.187 121.187 119.023 2.164 RESID 9 (T): HA 5.106 5.106 4.832 0.274 RESID 9 (T): C 173.660 173.660 173.123 0.537 RESID 9 (T): CA 61.928 61.928 62.064 -0.136 RESID 9 (T): CB 71.703 71.703 70.136 1.567 RESID 9 (T): H 8.041 8.041 7.987 0.054 RESID 10 (Y): N 123.795 123.795 126.275 -2.480 RESID 10 (Y): HA 4.786 4.786 4.598 0.188 RESID 10 (Y): C 174.684 174.684 174.928 -0.244 RESID 10 (Y): CA 56.348 56.348 56.202 0.146 RESID 10 (Y): CB 40.274 40.274 39.103 1.171 RESID 10 (Y): H 9.078 9.078 8.723 0.355 RESID 11 (D): N 123.002 123.002 126.348 -3.346 RESID 11 (D): HA 4.755 4.755 4.497 0.258 RESID 11 (D): C 176.137 176.137 175.358 0.779 RESID 11 (D): CA 54.666 54.666 55.668 -1.002 RESID 11 (D): CB 41.695 41.695 40.453 1.242 RESID 11 (D): H 8.814 8.814 8.913 -0.099 RESID 12 (L): N 121.896 121.896 124.503 -2.607 RESID 12 (L): HA 4.807 4.807 4.237 0.570 RESID 12 (L): C 179.072 179.072 177.946 1.126 RESID 12 (L): CA 53.940 53.940 55.250 -1.310 RESID 12 (L): CB 40.984 40.984 42.845 -1.861 RESID 12 (L): H 8.606 8.606 8.323 0.283 RESID 13 (Q): N 119.615 119.615 120.581 -0.966 RESID 13 (Q): HA 3.977 3.977 4.209 -0.232 RESID 13 (Q): C 175.923 175.923 176.889 -0.966 RESID 13 (Q): CA 58.488 58.488 58.130 0.358 RESID 13 (Q): CB 28.270 28.270 28.715 -0.445 RESID 13 (Q): H 8.360 8.360 8.445 -0.085 RESID 14 (D): N 115.289 115.289 118.204 -2.915 RESID 14 (D): HA 4.487 4.487 4.635 -0.148 RESID 14 (D): C 177.161 177.161 176.995 0.166 RESID 14 (D): CA 53.405 53.405 53.303 0.102 RESID 14 (D): CB 39.879 39.879 40.378 -0.499 RESID 14 (D): H 7.843 7.843 8.250 -0.407 RESID 15 (G): N 107.917 107.917 106.995 0.922 RESID 15 (G): C 174.333 174.333 173.612 0.721 RESID 15 (G): CA 45.188 45.188 45.579 -0.391 RESID 15 (G): H 7.799 7.799 7.691 0.108 RESID 16 (S): N 116.054 116.054 114.952 1.102 RESID 16 (S): HA 4.405 4.405 4.510 -0.105 RESID 16 (S): C 172.146 172.146 173.426 -1.280 RESID 16 (S): CA 58.450 58.450 57.894 0.556 RESID 16 (S): CB 64.517 64.517 65.161 -0.644 RESID 16 (S): H 7.927 7.927 7.663 0.264 RESID 17 (K): N 117.434 117.434 119.138 -1.704 RESID 17 (K): HA 5.183 5.183 5.056 0.127 RESID 17 (K): C 175.724 175.724 175.853 -0.129 RESID 17 (K): CA 55.049 55.049 55.362 -0.313 RESID 17 (K): CB 37.668 37.668 36.350 1.318 RESID 17 (K): H 9.127 9.127 8.292 0.835 RESID 18 (V): N 117.543 117.543 122.885 -5.342 RESID 18 (V): HA 5.015 5.015 4.566 0.449 RESID 18 (V): C 183.445 183.445 175.612 7.833 RESID 18 (V): CA 58.679 58.679 62.030 -3.351 RESID 18 (V): CB 34.509 34.509 33.028 1.481 RESID 18 (V): H 8.580 8.580 8.254 0.326 RESID 19 (H): N 128.371 128.371 123.463 4.908 RESID 19 (H): HA 5.006 5.006 5.142 -0.136 RESID 19 (H): C 174.302 174.302 173.279 1.023 RESID 19 (H): CA 54.590 54.590 54.111 0.479 RESID 19 (H): CB 33.087 33.087 31.622 1.465 RESID 19 (H): H 8.901 8.901 9.307 -0.406 RESID 20 (V): N 123.150 123.150 120.384 2.766 RESID 20 (V): HA 4.446 4.446 4.580 -0.134 RESID 20 (V): C 176.045 176.045 173.587 2.458 RESID 20 (V): CA 61.508 61.508 60.620 0.888 RESID 20 (V): CB 32.614 32.614 33.702 -1.088 RESID 20 (V): H 9.351 9.351 7.951 1.400 RESID 21 (F): N 124.942 124.942 121.614 3.328 RESID 21 (F): HA 4.886 4.886 4.712 0.174 RESID 21 (F): C 178.613 178.613 177.869 0.744 RESID 21 (F): CA 58.718 58.718 57.461 1.257 RESID 21 (F): CB 40.669 40.669 40.068 0.601 RESID 21 (F): H 9.324 9.324 8.556 0.768 RESID 22 (K): N 122.104 122.104 121.152 0.952 RESID 22 (K): HA 3.939 3.939 4.185 -0.246 RESID 22 (K): C 175.969 175.969 177.040 -1.071 RESID 22 (K): CA 59.864 59.864 58.852 1.012 RESID 22 (K): CB 32.614 32.614 32.382 0.232 RESID 22 (K): H 8.411 8.411 9.018 -0.607 RESID 23 (D): N 114.797 114.797 117.062 -2.265 RESID 23 (D): HA 4.489 4.489 4.649 -0.160 RESID 23 (D): C 176.794 176.794 176.715 0.079 RESID 23 (D): CA 53.405 53.405 54.053 -0.649 RESID 23 (D): CB 39.642 39.642 40.405 -0.763 RESID 23 (D): H 8.006 8.006 8.116 -0.110 RESID 24 (G): N 109.105 109.105 107.802 1.303 RESID 24 (G): C 173.844 173.844 173.750 0.094 RESID 24 (G): CA 44.996 44.996 45.230 -0.234 RESID 24 (G): H 8.346 8.346 7.647 0.699 RESID 25 (K): N 117.557 117.557 119.533 -1.976 RESID 25 (K): HA 4.354 4.354 4.336 0.018 RESID 25 (K): C 175.862 175.862 175.923 -0.061 RESID 25 (K): CA 56.178 56.178 56.081 0.097 RESID 25 (K): CB 33.640 33.640 33.091 0.549 RESID 25 (K): H 7.584 7.584 8.004 -0.420 RESID 26 (M): N 116.628 116.628 120.666 -4.038 RESID 26 (M): HA 5.995 5.995 4.547 1.448 RESID 26 (M): C 175.724 175.724 176.508 -0.784 RESID 26 (M): CA 55.469 55.469 56.432 -0.963 RESID 26 (M): CB 36.562 36.562 33.880 2.682 RESID 26 (M): H 8.599 8.599 8.609 -0.010 RESID 27 (G): N 104.570 104.570 104.931 -0.361 RESID 27 (G): C 183.552 183.552 173.042 10.510 RESID 27 (G): CA 44.461 44.461 44.869 -0.408 RESID 27 (G): H 9.063 9.063 8.204 0.859 RESID 28 (M): N 119.860 119.860 122.654 -2.794 RESID 28 (M): HA 5.302 5.302 4.749 0.553 RESID 28 (M): C 173.431 173.431 175.635 -2.204 RESID 28 (M): CA 52.106 52.106 55.181 -3.075 RESID 28 (M): CB 31.508 31.508 33.413 -1.905 RESID 28 (M): H 8.751 8.751 8.678 0.073 RESID 29 (E): N 123.440 123.440 121.132 2.308 RESID 29 (E): HA 5.007 5.007 4.883 0.124 RESID 29 (E): C 175.479 175.479 175.277 0.202 RESID 29 (E): CA 54.099 54.099 55.433 -1.334 RESID 29 (E): CB 34.430 34.430 31.853 2.577 RESID 29 (E): H 8.904 8.904 8.466 0.438 RESID 30 (N): N 123.219 123.219 124.101 -0.882 RESID 30 (N): HA 4.623 4.623 4.685 -0.062 RESID 30 (N): C 176.886 176.886 175.819 1.067 RESID 30 (N): CA 51.418 51.418 52.066 -0.648 RESID 30 (N): CB 39.168 39.168 39.686 -0.518 RESID 30 (N): H 9.339 9.339 9.203 0.136 RESID 31 (K): N 116.491 116.491 120.727 -4.236 RESID 31 (K): HA 3.942 3.942 4.078 -0.136 RESID 31 (K): C 175.663 175.663 176.509 -0.846 RESID 31 (K): CA 58.106 58.106 58.575 -0.469 RESID 31 (K): CB 31.429 31.429 31.794 -0.364 RESID 31 (K): H 8.512 8.512 8.784 -0.272 RESID 32 (F): N 117.885 117.885 116.761 1.124 RESID 32 (F): HA 4.755 4.755 4.525 0.230 RESID 32 (F): C 176.060 176.060 175.773 0.287 RESID 32 (F): CA 56.577 56.577 57.553 -0.977 RESID 32 (F): CB 38.852 38.852 37.942 0.910 RESID 32 (F): H 7.507 7.507 8.301 -0.794 RESID 33 (G): N 108.245 108.245 106.512 1.733 RESID 33 (G): C 173.828 173.828 173.923 -0.095 RESID 33 (G): CA 45.646 45.646 45.579 0.067 RESID 33 (G): H 8.062 8.062 7.687 0.375 RESID 34 (K): N 117.724 117.724 119.758 -2.034 RESID 34 (K): HA 4.642 4.642 4.484 0.158 RESID 34 (K): C 175.862 175.862 176.190 -0.328 RESID 34 (K): CA 53.061 53.061 54.852 -1.791 RESID 34 (K): CB 34.193 34.193 34.196 -0.003 RESID 34 (K): H 7.561 7.561 7.862 -0.301 RESID 35 (S): N 117.079 117.079 114.718 2.361 RESID 35 (S): HA 5.001 5.001 4.624 0.377 RESID 35 (S): C 174.210 174.210 173.659 0.551 RESID 35 (S): CA 57.953 57.953 58.418 -0.465 RESID 35 (S): CB 64.043 64.043 64.311 -0.268 RESID 35 (S): H 8.588 8.588 8.457 0.131 RESID 36 (M): N 117.966 117.966 119.803 -1.837 RESID 36 (M): HA 4.765 4.765 4.537 0.228 RESID 36 (M): C 173.461 173.461 174.742 -1.281 RESID 36 (M): CA 54.055 54.055 54.186 -0.131 RESID 36 (M): CB 36.009 36.009 35.115 0.894 RESID 36 (M): H 8.044 8.044 8.332 -0.288 RESID 37 (N): N 122.101 122.101 122.772 -0.671 RESID 37 (N): HA 4.695 4.695 4.484 0.211 RESID 37 (N): C 175.770 175.770 174.839 0.931 RESID 37 (N): CA 54.017 54.017 54.401 -0.384 RESID 37 (N): CB 40.984 40.984 38.996 1.988 RESID 37 (N): H 8.753 8.753 8.438 0.315 RESID 38 (M): N 122.627 122.627 126.016 -3.389 RESID 38 (M): HA 4.623 4.623 4.773 -0.150 RESID 38 (M): CA 54.093 54.093 52.762 1.331 RESID 38 (M): CB 38.708 38.708 35.526 3.182 RESID 38 (M): H 8.133 8.133 8.333 -0.200 RESID 39 (P): HA 4.280 4.280 4.316 -0.036 RESID 39 (P): C 175.831 175.831 176.339 -0.508 RESID 39 (P): CA 62.654 62.654 62.742 -0.088 RESID 39 (P): CB 32.456 32.456 32.075 0.381 RESID 40 (E): N 120.437 120.437 123.367 -2.930 RESID 40 (E): HA 3.696 3.696 4.094 -0.398 RESID 40 (E): C 177.757 177.757 177.415 0.342 RESID 40 (E): CA 57.800 57.800 56.959 0.841 RESID 40 (E): CB 30.008 30.008 29.174 0.834 RESID 40 (E): H 8.322 8.322 8.718 -0.396 RESID 41 (G): N 112.092 112.092 113.990 -1.898 RESID 41 (G): C 173.935 173.935 174.939 -1.004 RESID 41 (G): CA 44.805 44.805 44.868 -0.063 RESID 41 (G): H 9.188 9.188 8.632 0.556 RESID 42 (K): N 120.325 120.325 123.390 -3.065 RESID 42 (K): HA 4.248 4.248 4.273 -0.025 RESID 42 (K): C 175.755 175.755 176.612 -0.857 RESID 42 (K): CA 55.698 55.698 55.659 0.039 RESID 42 (K): CB 32.851 32.851 31.069 1.782 RESID 42 (K): H 6.967 6.967 7.753 -0.786 RESID 43 (V): N 124.724 124.724 122.130 2.594 RESID 43 (V): HA 3.977 3.977 3.615 0.362 RESID 43 (V): C 175.770 175.770 175.848 -0.078 RESID 43 (V): CA 63.610 63.610 64.392 -0.782 RESID 43 (V): CB 31.982 31.982 31.816 0.166 RESID 43 (V): H 8.572 8.572 8.361 0.211 RESID 44 (M): N 127.278 127.278 127.839 -0.561 RESID 44 (M): HA 4.545 4.545 4.804 -0.259 RESID 44 (M): C 173.522 173.522 174.621 -1.099 RESID 44 (M): CA 53.558 53.558 54.573 -1.015 RESID 44 (M): CB 34.351 34.351 35.938 -1.587 RESID 44 (M): H 8.963 8.963 8.859 0.104 RESID 45 (E): N 122.374 122.374 122.057 0.317 RESID 45 (E): HA 5.109 5.109 5.227 -0.118 RESID 45 (E): C 176.320 176.320 176.369 -0.049 RESID 45 (E): CA 54.743 54.743 53.638 1.105 RESID 45 (E): CB 31.982 31.982 32.974 -0.992 RESID 45 (E): H 8.668 8.668 8.642 0.026 RESID 46 (T): N 116.696 116.696 117.143 -0.447 RESID 46 (T): HA 4.757 4.757 4.919 -0.162 RESID 46 (T): C 176.657 176.657 176.745 -0.088 RESID 46 (T): CA 61.317 61.317 60.726 0.591 RESID 46 (T): CB 70.203 70.203 70.482 -0.279 RESID 46 (T): H 9.083 9.083 8.254 0.829 RESID 47 (R): N 119.546 119.546 122.057 -2.511 RESID 47 (R): HA 4.016 4.016 4.018 -0.002 RESID 47 (R): C 176.519 176.519 177.496 -0.977 RESID 47 (R): CA 59.291 59.291 59.642 -0.352 RESID 47 (R): CB 29.692 29.692 29.935 -0.243 RESID 47 (R): H 8.580 8.580 8.318 0.262 RESID 48 (D): N 114.579 114.579 115.911 -1.332 RESID 48 (D): HA 4.709 4.709 4.581 0.128 RESID 48 (D): C 176.519 176.519 176.824 -0.305 RESID 48 (D): CA 53.443 53.443 53.632 -0.189 RESID 48 (D): CB 40.432 40.432 40.448 -0.016 RESID 48 (D): H 7.884 7.884 8.023 -0.139 RESID 49 (G): N 107.958 107.958 108.165 -0.207 RESID 49 (G): C 174.547 174.547 174.652 -0.105 RESID 49 (G): CA 45.264 45.264 45.388 -0.124 RESID 49 (G): H 7.838 7.838 8.068 -0.230 RESID 50 (T): N 118.527 118.527 117.630 0.897 RESID 50 (T): HA 4.100 4.100 4.241 -0.141 RESID 50 (T): C 173.339 173.339 174.000 -0.661 RESID 50 (T): CA 63.381 63.381 62.556 0.825 RESID 50 (T): CB 68.781 68.781 69.319 -0.538 RESID 50 (T): H 7.783 7.783 8.140 -0.357 RESID 51 (K): N 125.284 125.284 130.737 -5.453 RESID 51 (K): HA 5.071 5.071 4.520 0.551 RESID 51 (K): C 176.137 176.137 175.958 0.179 RESID 51 (K): CA 55.087 55.087 56.362 -1.275 RESID 51 (K): CB 33.324 33.324 32.573 0.751 RESID 51 (K): H 8.569 8.569 8.653 -0.084 RESID 52 (I): N 123.781 123.781 123.812 -0.031 RESID 52 (I): HA 4.172 4.172 4.464 -0.292 RESID 52 (I): C 174.730 174.730 174.639 0.091 RESID 52 (I): CA 59.559 59.559 59.531 0.028 RESID 52 (I): CB 41.853 41.853 40.388 1.465 RESID 52 (I): H 8.887 8.887 8.670 0.217 RESID 53 (I): N 128.421 128.421 125.195 3.226 RESID 53 (I): HA 4.081 4.081 4.182 -0.101 RESID 53 (I): C 176.412 176.412 175.752 0.660 RESID 53 (I): CA 60.476 60.476 60.351 0.125 RESID 53 (I): CB 37.431 37.431 39.415 -1.984 RESID 53 (I): H 8.567 8.567 8.404 0.163 RESID 54 (M): N 126.582 126.582 126.839 -0.257 RESID 54 (M): HA 4.282 4.282 4.357 -0.075 RESID 54 (M): C 174.547 174.547 175.239 -0.692 RESID 54 (M): CA 56.424 56.424 54.965 1.458 RESID 54 (M): CB 31.587 31.587 30.583 1.004 RESID 54 (M): H 8.886 8.886 8.720 0.166 RESID 55 (K): N 106.838 106.838 128.604 -21.766 RESID 55 (K): HA 4.704 4.704 4.275 0.429 RESID 55 (K): C 175.051 175.051 177.593 -2.542 RESID 55 (K): CA 55.431 55.431 57.480 -2.049 RESID 55 (K): CB 34.193 34.193 32.707 1.486 RESID 55 (K): H 8.559 8.559 7.925 0.634 RESID 56 (G): N 113.486 113.486 106.871 6.615 RESID 56 (G): C 181.029 181.029 174.020 7.009 RESID 56 (G): CA 44.461 44.461 44.822 -0.361 RESID 56 (G): H 9.317 9.317 8.457 0.860 RESID 57 (N): N 112.557 112.557 119.953 -7.396 RESID 57 (N): HA 4.730 4.730 4.556 0.174 RESID 57 (N): C 177.023 177.023 175.611 1.412 RESID 57 (N): CA 53.978 53.978 53.970 0.008 RESID 57 (N): CB 37.273 37.273 39.002 -1.729 RESID 57 (N): H 8.732 8.732 7.959 0.773 RESID 58 (E): N 123.440 123.440 120.424 3.016 RESID 58 (E): HA 4.374 4.374 4.577 -0.203 RESID 58 (E): C 176.244 176.244 177.120 -0.876 RESID 58 (E): CA 54.743 54.743 55.517 -0.774 RESID 58 (E): CB 27.797 27.797 27.471 0.326 RESID 58 (E): H 9.124 9.124 8.353 0.771 RESID 59 (I): N 120.912 120.912 118.653 2.259 RESID 59 (I): HA 3.627 3.627 3.981 -0.354 RESID 59 (I): C 177.360 177.360 176.607 0.753 RESID 59 (I): CA 64.833 64.833 63.322 1.511 RESID 59 (I): CB 37.826 37.826 37.771 0.055 RESID 59 (I): H 7.703 7.703 7.645 0.058 RESID 60 (F): N 119.669 119.669 119.758 -0.089 RESID 60 (F): HA 4.483 4.483 4.106 0.377 RESID 60 (F): C 178.889 178.889 176.982 1.907 RESID 60 (F): CA 60.514 60.514 61.415 -0.901 RESID 60 (F): CB 38.063 38.063 38.182 -0.119 RESID 60 (F): H 7.934 7.934 7.945 -0.011 RESID 61 (R): N 119.587 119.587 117.042 2.545 RESID 61 (R): HA 4.037 4.037 3.948 0.089 RESID 61 (R): C 180.051 180.051 178.522 1.529 RESID 61 (R): CA 58.832 58.832 57.859 0.973 RESID 61 (R): CB 31.597 31.597 29.160 2.437 RESID 61 (R): H 8.133 8.133 7.404 0.729 RESID 62 (L): N 121.008 121.008 119.665 1.343 RESID 62 (L): CA 57.227 57.227 56.681 0.546 RESID 62 (L): CB 41.236 41.236 42.524 -1.288 RESID 62 (L): H 8.517 8.517 7.974 0.543 RESID 70 (H): C 177.253 177.253 174.125 3.128 RESID 71 (S): N 121.301 121.301 118.523 2.778 RESID 71 (S): C 173.461 173.461 173.234 0.227 RESID 71 (S): CA 58.259 58.259 58.473 -0.214 RESID 71 (S): H 8.652 8.652 8.591 0.061 RESID 72 (E): N 122.601 122.601 126.691 -4.090 RESID 72 (E): C 176.916 176.916 176.053 0.863 RESID 72 (E): CA 54.781 54.781 57.372 -2.591 RESID 72 (E): CB 30.008 30.008 29.317 0.691 RESID 72 (E): H 8.705 8.705 8.824 -0.119 RESID 73 (G): N 110.370 110.370 114.087 -3.717 RESID 73 (G): C 173.736 173.736 173.284 0.452 RESID 73 (G): CA 45.264 45.264 45.143 0.121 RESID 73 (G): H 8.441 8.441 8.486 -0.045 N HA C CA CB H RESID 3 (M): -3.327 ----- ----- 0.374 ----- 0.472 RESID 4 (S): 5.988 ----- 2.679 0.210 ----- 0.731 RESID 5 (N): -1.227 ----- ----- 0.128 ----- -0.088 RESID 6 (V): 2.467 ----- -0.631 1.086 ----- -0.405 RESID 7 (V): 0.648 0.127 0.026 2.904 -0.314 0.599 RESID 8 (K): 1.096 -0.113 -1.822 -0.627 0.935 -0.804 RESID 9 (T): 2.164 0.274 0.537 -0.136 1.567 0.054 RESID 10 (Y): -2.480 0.188 -0.244 0.146 1.171 0.355 RESID 11 (D): -3.346 0.258 0.779 -1.002 1.242 -0.099 RESID 12 (L): -2.607 0.570 1.126 -1.310 -1.861 0.283 RESID 13 (Q): -0.966 -0.232 -0.966 0.358 -0.445 -0.085 RESID 14 (D): -2.915 -0.148 0.166 0.102 -0.499 -0.407 RESID 15 (G): 0.922 ----- 0.721 -0.391 ----- 0.108 RESID 16 (S): 1.102 -0.105 -1.280 0.556 -0.644 0.264 RESID 17 (K): -1.704 0.127 -0.129 -0.313 1.318 0.835 RESID 18 (V): -5.342 0.449 7.833 -3.351 1.481 0.326 RESID 19 (H): 4.908 -0.136 1.023 0.479 1.465 -0.406 RESID 20 (V): 2.766 -0.134 2.458 0.888 -1.088 1.400 RESID 21 (F): 3.328 0.174 0.744 1.257 0.601 0.768 RESID 22 (K): 0.952 -0.246 -1.071 1.012 0.232 -0.607 RESID 23 (D): -2.265 -0.160 0.079 -0.649 -0.763 -0.110 RESID 24 (G): 1.303 ----- 0.094 -0.234 ----- 0.699 RESID 25 (K): -1.976 0.018 -0.061 0.097 0.549 -0.420 RESID 26 (M): -4.038 1.448 -0.784 -0.963 2.682 -0.010 RESID 27 (G): -0.361 ----- 10.510 -0.408 ----- 0.859 RESID 28 (M): -2.794 0.553 -2.204 -3.075 -1.905 0.073 RESID 29 (E): 2.308 0.124 0.202 -1.334 2.577 0.438 RESID 30 (N): -0.882 -0.062 1.067 -0.648 -0.518 0.136 RESID 31 (K): -4.236 -0.136 -0.846 -0.469 -0.364 -0.272 RESID 32 (F): 1.124 0.230 0.287 -0.977 0.910 -0.794 RESID 33 (G): 1.733 ----- -0.095 0.067 ----- 0.375 RESID 34 (K): -2.034 0.158 -0.328 -1.791 -0.003 -0.301 RESID 35 (S): 2.361 0.377 0.551 -0.465 -0.268 0.131 RESID 36 (M): -1.837 0.228 -1.281 -0.131 0.894 -0.288 RESID 37 (N): -0.671 0.211 0.931 -0.384 1.988 0.315 RESID 38 (M): -3.389 -0.150 ----- 1.331 3.182 -0.200 RESID 39 (P): ----- -0.036 -0.508 -0.088 0.381 ----- RESID 40 (E): -2.930 -0.398 0.342 0.841 0.834 -0.396 RESID 41 (G): -1.898 ----- -1.004 -0.063 ----- 0.556 RESID 42 (K): -3.065 -0.025 -0.857 0.039 1.782 -0.786 RESID 43 (V): 2.594 0.362 -0.078 -0.782 0.166 0.211 RESID 44 (M): -0.561 -0.259 -1.099 -1.015 -1.587 0.104 RESID 45 (E): 0.317 -0.118 -0.049 1.105 -0.992 0.026 RESID 46 (T): -0.447 -0.162 -0.088 0.591 -0.279 0.829 RESID 47 (R): -2.511 -0.002 -0.977 -0.352 -0.243 0.262 RESID 48 (D): -1.332 0.128 -0.305 -0.189 -0.016 -0.139 RESID 49 (G): -0.207 ----- -0.105 -0.124 ----- -0.230 RESID 50 (T): 0.897 -0.141 -0.661 0.825 -0.538 -0.357 RESID 51 (K): -5.453 0.551 0.179 -1.275 0.751 -0.084 RESID 52 (I): -0.031 -0.292 0.091 0.028 1.465 0.217 RESID 53 (I): 3.226 -0.101 0.660 0.125 -1.984 0.163 RESID 54 (M): -0.257 -0.075 -0.692 1.458 1.004 0.166 RESID 55 (K): -21.766 0.429 -2.542 -2.049 1.486 0.634 RESID 56 (G): 6.615 ----- 7.009 -0.361 ----- 0.860 RESID 57 (N): -7.396 0.174 1.412 0.008 -1.729 0.773 RESID 58 (E): 3.016 -0.203 -0.876 -0.774 0.326 0.771 RESID 59 (I): 2.259 -0.354 0.753 1.511 0.055 0.058 RESID 60 (F): -0.089 0.377 1.907 -0.901 -0.119 -0.011 RESID 61 (R): 2.545 0.089 1.529 0.973 2.437 0.729 RESID 62 (L): 1.343 ----- ----- 0.546 -1.288 0.543 RESID 70 (H): ----- ----- 3.128 ----- ----- ----- RESID 71 (S): 2.778 ----- 0.227 -0.214 ----- 0.061 RESID 72 (E): -4.090 ----- 0.863 -2.591 0.691 -0.119 RESID 73 (G): -3.717 ----- 0.452 0.121 ----- -0.045 DATA CS_STAT_INFO N RMS: 3.956 ppm Count: 63 Average Difference: 0.751 +/- 3.916 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 64 Average Difference: -0.107 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 2.194 ppm Count: 60 Average Difference: -0.480 +/- 2.159 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 64 Average Difference: 0.154 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 50 Average Difference: -0.334 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 63 Average Difference: -0.145 +/- 0.464 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 119.368 -2.078 RESID 2 (D): CA 55.038 55.038 56.747 -1.709 RESID 2 (D): H 8.582 8.582 8.213 0.369 RESID 3 (M): N 117.021 117.021 119.961 -2.940 RESID 3 (M): CA 58.045 58.045 58.163 -0.118 RESID 3 (M): H 8.539 8.539 8.471 0.068 RESID 4 (S): N 121.274 121.274 115.945 5.329 RESID 4 (S): C 176.458 176.458 174.023 2.435 RESID 4 (S): CA 59.826 59.826 60.048 -0.222 RESID 4 (S): H 8.699 8.699 7.926 0.773 RESID 5 (N): N 115.377 115.377 117.906 -2.529 RESID 5 (N): CA 53.214 53.214 53.354 -0.140 RESID 5 (N): H 8.125 8.125 8.053 0.072 RESID 6 (V): N 121.274 121.274 120.579 0.695 RESID 6 (V): C 175.755 175.755 173.983 1.772 RESID 6 (V): CA 63.534 63.534 61.199 2.336 RESID 6 (V): H 7.572 7.572 7.739 -0.167 RESID 7 (V): N 125.259 125.259 121.556 3.703 RESID 7 (V): HA 4.296 4.296 4.330 -0.034 RESID 7 (V): C 175.602 175.602 174.649 0.953 RESID 7 (V): CA 63.725 63.725 61.009 2.716 RESID 7 (V): CB 32.784 32.784 34.327 -1.543 RESID 7 (V): H 8.572 8.572 7.924 0.648 RESID 8 (K): N 121.875 121.875 125.034 -3.159 RESID 8 (K): HA 4.338 4.338 4.463 -0.125 RESID 8 (K): C 172.743 172.743 174.946 -2.203 RESID 8 (K): CA 55.507 55.507 55.492 0.015 RESID 8 (K): CB 36.176 36.176 33.868 2.308 RESID 8 (K): H 7.437 7.437 8.668 -1.231 RESID 9 (T): N 121.187 121.187 119.427 1.760 RESID 9 (T): HA 5.106 5.106 4.672 0.434 RESID 9 (T): C 173.660 173.660 173.017 0.643 RESID 9 (T): CA 61.928 61.928 61.730 0.198 RESID 9 (T): CB 71.703 71.703 70.522 1.181 RESID 9 (T): H 8.041 8.041 7.938 0.103 RESID 10 (Y): N 123.795 123.795 126.012 -2.217 RESID 10 (Y): HA 4.786 4.786 4.582 0.204 RESID 10 (Y): C 174.684 174.684 174.257 0.427 RESID 10 (Y): CA 56.348 56.348 56.664 -0.316 RESID 10 (Y): CB 40.274 40.274 39.832 0.442 RESID 10 (Y): H 9.078 9.078 8.395 0.683 RESID 11 (D): N 123.002 123.002 125.461 -2.459 RESID 11 (D): HA 4.755 4.755 4.698 0.057 RESID 11 (D): C 176.137 176.137 175.281 0.856 RESID 11 (D): CA 54.666 54.666 54.526 0.140 RESID 11 (D): CB 41.695 41.695 40.972 0.723 RESID 11 (D): H 8.814 8.814 8.930 -0.116 RESID 12 (L): N 121.896 121.896 124.127 -2.231 RESID 12 (L): HA 4.807 4.807 4.296 0.511 RESID 12 (L): C 179.072 179.072 178.375 0.697 RESID 12 (L): CA 53.940 53.940 55.865 -1.925 RESID 12 (L): CB 40.984 40.984 42.491 -1.507 RESID 12 (L): H 8.606 8.606 8.020 0.586 RESID 13 (Q): N 119.615 119.615 121.372 -1.757 RESID 13 (Q): HA 3.977 3.977 4.127 -0.150 RESID 13 (Q): C 175.923 175.923 176.583 -0.660 RESID 13 (Q): CA 58.488 58.488 58.523 -0.035 RESID 13 (Q): CB 28.270 28.270 28.865 -0.595 RESID 13 (Q): H 8.360 8.360 8.269 0.091 RESID 14 (D): N 115.289 115.289 116.609 -1.320 RESID 14 (D): HA 4.487 4.487 4.659 -0.172 RESID 14 (D): C 177.161 177.161 177.069 0.092 RESID 14 (D): CA 53.405 53.405 54.046 -0.641 RESID 14 (D): CB 39.879 39.879 39.929 -0.050 RESID 14 (D): H 7.843 7.843 8.287 -0.444 RESID 15 (G): N 107.917 107.917 107.521 0.396 RESID 15 (G): C 174.333 174.333 174.369 -0.036 RESID 15 (G): CA 45.188 45.188 45.418 -0.230 RESID 15 (G): H 7.799 7.799 7.593 0.206 RESID 16 (S): N 116.054 116.054 117.221 -1.167 RESID 16 (S): HA 4.405 4.405 4.868 -0.463 RESID 16 (S): C 172.146 172.146 172.875 -0.729 RESID 16 (S): CA 58.450 58.450 58.169 0.281 RESID 16 (S): CB 64.517 64.517 64.489 0.028 RESID 16 (S): H 7.927 7.927 7.670 0.257 RESID 17 (K): N 117.434 117.434 117.097 0.337 RESID 17 (K): HA 5.183 5.183 5.005 0.178 RESID 17 (K): C 175.724 175.724 174.963 0.761 RESID 17 (K): CA 55.049 55.049 55.465 -0.416 RESID 17 (K): CB 37.668 37.668 36.017 1.651 RESID 17 (K): H 9.127 9.127 8.032 1.095 RESID 18 (V): N 117.543 117.543 119.630 -2.087 RESID 18 (V): HA 5.015 5.015 5.085 -0.070 RESID 18 (V): C 183.445 183.445 175.602 7.843 RESID 18 (V): CA 58.679 58.679 60.107 -1.428 RESID 18 (V): CB 34.509 34.509 33.694 0.815 RESID 18 (V): H 8.580 8.580 8.215 0.365 RESID 19 (H): N 128.371 128.371 118.834 9.537 RESID 19 (H): HA 5.006 5.006 5.045 -0.039 RESID 19 (H): C 174.302 174.302 173.232 1.070 RESID 19 (H): CA 54.590 54.590 54.160 0.430 RESID 19 (H): CB 33.087 33.087 31.499 1.588 RESID 19 (H): H 8.901 8.901 8.794 0.107 RESID 20 (V): N 123.150 123.150 120.465 2.685 RESID 20 (V): HA 4.446 4.446 4.397 0.049 RESID 20 (V): C 176.045 176.045 173.817 2.228 RESID 20 (V): CA 61.508 61.508 60.639 0.869 RESID 20 (V): CB 32.614 32.614 33.436 -0.822 RESID 20 (V): H 9.351 9.351 7.879 1.472 RESID 21 (F): N 124.942 124.942 122.393 2.549 RESID 21 (F): HA 4.886 4.886 4.717 0.169 RESID 21 (F): C 178.613 178.613 177.381 1.232 RESID 21 (F): CA 58.718 58.718 57.255 1.463 RESID 21 (F): CB 40.669 40.669 39.880 0.788 RESID 21 (F): H 9.324 9.324 8.659 0.665 RESID 22 (K): N 122.104 122.104 120.620 1.484 RESID 22 (K): HA 3.939 3.939 4.156 -0.217 RESID 22 (K): C 175.969 175.969 176.591 -0.622 RESID 22 (K): CA 59.864 59.864 58.855 1.009 RESID 22 (K): CB 32.614 32.614 31.982 0.632 RESID 22 (K): H 8.411 8.411 8.738 -0.327 RESID 23 (D): N 114.797 114.797 118.195 -3.398 RESID 23 (D): HA 4.489 4.489 4.611 -0.122 RESID 23 (D): C 176.794 176.794 176.689 0.105 RESID 23 (D): CA 53.405 53.405 52.803 0.602 RESID 23 (D): CB 39.642 39.642 39.839 -0.197 RESID 23 (D): H 8.006 8.006 7.950 0.056 RESID 24 (G): N 109.105 109.105 107.736 1.369 RESID 24 (G): C 173.844 173.844 174.538 -0.694 RESID 24 (G): CA 44.996 44.996 45.651 -0.655 RESID 24 (G): H 8.346 8.346 7.456 0.890 RESID 25 (K): N 117.557 117.557 121.024 -3.467 RESID 25 (K): HA 4.354 4.354 4.334 0.020 RESID 25 (K): C 175.862 175.862 176.485 -0.623 RESID 25 (K): CA 56.178 56.178 56.552 -0.374 RESID 25 (K): CB 33.640 33.640 33.039 0.601 RESID 25 (K): H 7.584 7.584 8.075 -0.491 RESID 26 (M): N 116.628 116.628 120.071 -3.443 RESID 26 (M): HA 5.995 5.995 4.390 1.605 RESID 26 (M): C 175.724 175.724 176.403 -0.679 RESID 26 (M): CA 55.469 55.469 56.475 -1.006 RESID 26 (M): CB 36.562 36.562 33.754 2.808 RESID 26 (M): H 8.599 8.599 8.633 -0.034 RESID 27 (G): N 104.570 104.570 106.106 -1.536 RESID 27 (G): C 183.552 183.552 172.797 10.755 RESID 27 (G): CA 44.461 44.461 44.743 -0.282 RESID 27 (G): H 9.063 9.063 8.208 0.855 RESID 28 (M): N 119.860 119.860 125.083 -5.223 RESID 28 (M): HA 5.302 5.302 4.590 0.712 RESID 28 (M): C 173.431 173.431 174.753 -1.322 RESID 28 (M): CA 52.106 52.106 55.252 -3.146 RESID 28 (M): CB 31.508 31.508 34.171 -2.663 RESID 28 (M): H 8.751 8.751 8.942 -0.191 RESID 29 (E): N 123.440 123.440 124.375 -0.935 RESID 29 (E): HA 5.007 5.007 4.797 0.210 RESID 29 (E): C 175.479 175.479 174.862 0.617 RESID 29 (E): CA 54.099 54.099 54.910 -0.811 RESID 29 (E): CB 34.430 34.430 31.909 2.521 RESID 29 (E): H 8.904 8.904 8.131 0.773 RESID 30 (N): N 123.219 123.219 122.070 1.149 RESID 30 (N): HA 4.623 4.623 4.683 -0.060 RESID 30 (N): C 176.886 176.886 175.964 0.922 RESID 30 (N): CA 51.418 51.418 52.481 -1.063 RESID 30 (N): CB 39.168 39.168 39.727 -0.559 RESID 30 (N): H 9.339 9.339 8.479 0.860 RESID 31 (K): N 116.491 116.491 119.952 -3.461 RESID 31 (K): HA 3.942 3.942 4.109 -0.167 RESID 31 (K): C 175.663 175.663 176.680 -1.017 RESID 31 (K): CA 58.106 58.106 57.353 0.753 RESID 31 (K): CB 31.429 31.429 32.054 -0.625 RESID 31 (K): H 8.512 8.512 8.700 -0.188 RESID 32 (F): N 117.885 117.885 118.114 -0.229 RESID 32 (F): HA 4.755 4.755 4.392 0.363 RESID 32 (F): C 176.060 176.060 175.547 0.513 RESID 32 (F): CA 56.577 56.577 58.044 -1.466 RESID 32 (F): CB 38.852 38.852 38.792 0.060 RESID 32 (F): H 7.507 7.507 7.841 -0.334 RESID 33 (G): N 108.245 108.245 106.418 1.827 RESID 33 (G): C 173.828 173.828 174.152 -0.324 RESID 33 (G): CA 45.646 45.646 45.295 0.351 RESID 33 (G): H 8.062 8.062 7.617 0.445 RESID 34 (K): N 117.724 117.724 121.138 -3.414 RESID 34 (K): HA 4.642 4.642 4.406 0.236 RESID 34 (K): C 175.862 175.862 176.324 -0.462 RESID 34 (K): CA 53.061 53.061 54.822 -1.761 RESID 34 (K): CB 34.193 34.193 32.389 1.804 RESID 34 (K): H 7.561 7.561 7.934 -0.373 RESID 35 (S): N 117.079 117.079 120.710 -3.631 RESID 35 (S): HA 5.001 5.001 4.531 0.470 RESID 35 (S): C 174.210 174.210 174.580 -0.370 RESID 35 (S): CA 57.953 57.953 59.040 -1.087 RESID 35 (S): CB 64.043 64.043 63.465 0.578 RESID 35 (S): H 8.588 8.588 8.701 -0.113 RESID 36 (M): N 117.966 117.966 125.131 -7.165 RESID 36 (M): HA 4.765 4.765 4.448 0.317 RESID 36 (M): C 173.461 173.461 174.824 -1.363 RESID 36 (M): CA 54.055 54.055 54.378 -0.323 RESID 36 (M): CB 36.009 36.009 34.864 1.145 RESID 36 (M): H 8.044 8.044 7.862 0.182 RESID 37 (N): N 122.101 122.101 123.801 -1.700 RESID 37 (N): HA 4.695 4.695 4.493 0.202 RESID 37 (N): C 175.770 175.770 174.815 0.955 RESID 37 (N): CA 54.017 54.017 53.854 0.163 RESID 37 (N): CB 40.984 40.984 38.983 2.001 RESID 37 (N): H 8.753 8.753 8.575 0.178 RESID 38 (M): N 122.627 122.627 127.522 -4.895 RESID 38 (M): HA 4.623 4.623 4.866 -0.243 RESID 38 (M): CA 54.093 54.093 52.638 1.455 RESID 38 (M): CB 38.708 38.708 34.662 4.046 RESID 38 (M): H 8.133 8.133 8.185 -0.052 RESID 39 (P): HA 4.280 4.280 4.214 0.066 RESID 39 (P): C 175.831 175.831 176.323 -0.492 RESID 39 (P): CA 62.654 62.654 63.334 -0.680 RESID 39 (P): CB 32.456 32.456 32.264 0.192 RESID 40 (E): N 120.437 120.437 124.133 -3.696 RESID 40 (E): HA 3.696 3.696 4.240 -0.544 RESID 40 (E): C 177.757 177.757 176.821 0.936 RESID 40 (E): CA 57.800 57.800 56.539 1.261 RESID 40 (E): CB 30.008 30.008 28.484 1.524 RESID 40 (E): H 8.322 8.322 8.822 -0.500 RESID 41 (G): N 112.092 112.092 112.513 -0.421 RESID 41 (G): C 173.935 173.935 174.270 -0.335 RESID 41 (G): CA 44.805 44.805 45.074 -0.269 RESID 41 (G): H 9.188 9.188 8.378 0.810 RESID 42 (K): N 120.325 120.325 123.025 -2.700 RESID 42 (K): HA 4.248 4.248 4.198 0.050 RESID 42 (K): C 175.755 175.755 176.159 -0.404 RESID 42 (K): CA 55.698 55.698 57.049 -1.351 RESID 42 (K): CB 32.851 32.851 33.239 -0.388 RESID 42 (K): H 6.967 6.967 7.714 -0.747 RESID 43 (V): N 124.724 124.724 125.994 -1.270 RESID 43 (V): HA 3.977 3.977 3.943 0.034 RESID 43 (V): C 175.770 175.770 175.474 0.296 RESID 43 (V): CA 63.610 63.610 62.596 1.014 RESID 43 (V): CB 31.982 31.982 31.896 0.086 RESID 43 (V): H 8.572 8.572 8.287 0.285 RESID 44 (M): N 127.278 127.278 127.553 -0.275 RESID 44 (M): HA 4.545 4.545 4.778 -0.233 RESID 44 (M): C 173.522 173.522 174.874 -1.352 RESID 44 (M): CA 53.558 53.558 54.628 -1.070 RESID 44 (M): CB 34.351 34.351 34.968 -0.617 RESID 44 (M): H 8.963 8.963 8.566 0.397 RESID 45 (E): N 122.374 122.374 123.611 -1.237 RESID 45 (E): HA 5.109 5.109 5.162 -0.053 RESID 45 (E): C 176.320 176.320 176.478 -0.158 RESID 45 (E): CA 54.743 54.743 53.666 1.077 RESID 45 (E): CB 31.982 31.982 32.495 -0.512 RESID 45 (E): H 8.668 8.668 8.749 -0.081 RESID 46 (T): N 116.696 116.696 117.611 -0.915 RESID 46 (T): HA 4.757 4.757 4.962 -0.205 RESID 46 (T): C 176.657 176.657 176.847 -0.190 RESID 46 (T): CA 61.317 61.317 61.084 0.233 RESID 46 (T): CB 70.203 70.203 70.721 -0.518 RESID 46 (T): H 9.083 9.083 8.390 0.693 RESID 47 (R): N 119.546 119.546 122.295 -2.749 RESID 47 (R): HA 4.016 4.016 4.025 -0.009 RESID 47 (R): C 176.519 176.519 177.681 -1.162 RESID 47 (R): CA 59.291 59.291 59.520 -0.229 RESID 47 (R): CB 29.692 29.692 30.037 -0.345 RESID 47 (R): H 8.580 8.580 8.523 0.057 RESID 48 (D): N 114.579 114.579 115.609 -1.030 RESID 48 (D): HA 4.709 4.709 4.549 0.160 RESID 48 (D): C 176.519 176.519 177.170 -0.651 RESID 48 (D): CA 53.443 53.443 53.927 -0.484 RESID 48 (D): CB 40.432 40.432 40.372 0.060 RESID 48 (D): H 7.884 7.884 8.204 -0.320 RESID 49 (G): N 107.958 107.958 108.444 -0.486 RESID 49 (G): C 174.547 174.547 174.701 -0.154 RESID 49 (G): CA 45.264 45.264 45.298 -0.035 RESID 49 (G): H 7.838 7.838 8.105 -0.267 RESID 50 (T): N 118.527 118.527 117.808 0.719 RESID 50 (T): HA 4.100 4.100 4.364 -0.264 RESID 50 (T): C 173.339 173.339 173.904 -0.565 RESID 50 (T): CA 63.381 63.381 62.412 0.969 RESID 50 (T): CB 68.781 68.781 69.139 -0.358 RESID 50 (T): H 7.783 7.783 8.184 -0.401 RESID 51 (K): N 125.284 125.284 130.304 -5.020 RESID 51 (K): HA 5.071 5.071 4.497 0.574 RESID 51 (K): C 176.137 176.137 176.147 -0.010 RESID 51 (K): CA 55.087 55.087 56.516 -1.429 RESID 51 (K): CB 33.324 33.324 32.737 0.587 RESID 51 (K): H 8.569 8.569 8.679 -0.110 RESID 52 (I): N 123.781 123.781 123.568 0.213 RESID 52 (I): HA 4.172 4.172 4.444 -0.272 RESID 52 (I): C 174.730 174.730 174.562 0.168 RESID 52 (I): CA 59.559 59.559 59.696 -0.137 RESID 52 (I): CB 41.853 41.853 40.214 1.639 RESID 52 (I): H 8.887 8.887 8.923 -0.036 RESID 53 (I): N 128.421 128.421 126.282 2.139 RESID 53 (I): HA 4.081 4.081 4.416 -0.335 RESID 53 (I): C 176.412 176.412 176.369 0.043 RESID 53 (I): CA 60.476 60.476 60.245 0.231 RESID 53 (I): CB 37.431 37.431 39.589 -2.158 RESID 53 (I): H 8.567 8.567 8.523 0.044 RESID 54 (M): N 126.582 126.582 126.691 -0.109 RESID 54 (M): HA 4.282 4.282 4.328 -0.046 RESID 54 (M): C 174.547 174.547 175.086 -0.539 RESID 54 (M): CA 56.424 56.424 54.722 1.702 RESID 54 (M): CB 31.587 31.587 30.630 0.957 RESID 54 (M): H 8.886 8.886 8.597 0.289 RESID 55 (K): N 106.838 106.838 126.846 -20.008 RESID 55 (K): HA 4.704 4.704 4.179 0.525 RESID 55 (K): C 175.051 175.051 177.883 -2.832 RESID 55 (K): CA 55.431 55.431 58.946 -3.515 RESID 55 (K): CB 34.193 34.193 32.508 1.685 RESID 55 (K): H 8.559 8.559 8.174 0.385 RESID 56 (G): N 113.486 113.486 107.337 6.149 RESID 56 (G): C 181.029 181.029 174.208 6.821 RESID 56 (G): CA 44.461 44.461 44.740 -0.279 RESID 56 (G): H 9.317 9.317 8.588 0.729 RESID 57 (N): N 112.557 112.557 118.840 -6.283 RESID 57 (N): HA 4.730 4.730 4.513 0.217 RESID 57 (N): C 177.023 177.023 175.691 1.332 RESID 57 (N): CA 53.978 53.978 54.383 -0.405 RESID 57 (N): CB 37.273 37.273 38.961 -1.688 RESID 57 (N): H 8.732 8.732 8.381 0.351 RESID 58 (E): N 123.440 123.440 119.737 3.703 RESID 58 (E): HA 4.374 4.374 4.610 -0.236 RESID 58 (E): C 176.244 176.244 176.908 -0.664 RESID 58 (E): CA 54.743 54.743 55.795 -1.052 RESID 58 (E): CB 27.797 27.797 27.922 -0.125 RESID 58 (E): H 9.124 9.124 8.463 0.661 RESID 59 (I): N 120.912 120.912 118.796 2.116 RESID 59 (I): HA 3.627 3.627 4.063 -0.436 RESID 59 (I): C 177.360 177.360 176.638 0.722 RESID 59 (I): CA 64.833 64.833 63.427 1.406 RESID 59 (I): CB 37.826 37.826 37.892 -0.067 RESID 59 (I): H 7.703 7.703 7.803 -0.100 RESID 60 (F): N 119.669 119.669 118.907 0.762 RESID 60 (F): HA 4.483 4.483 4.658 -0.175 RESID 60 (F): C 178.889 178.889 176.961 1.928 RESID 60 (F): CA 60.514 60.514 60.746 -0.232 RESID 60 (F): CB 38.063 38.063 38.233 -0.170 RESID 60 (F): H 7.934 7.934 8.104 -0.170 RESID 61 (R): N 119.587 119.587 117.131 2.456 RESID 61 (R): HA 4.037 4.037 3.929 0.108 RESID 61 (R): C 180.051 180.051 178.378 1.673 RESID 61 (R): CA 58.832 58.832 57.778 1.054 RESID 61 (R): CB 31.597 31.597 29.010 2.587 RESID 61 (R): H 8.133 8.133 7.473 0.660 RESID 62 (L): N 121.008 121.008 120.498 0.510 RESID 62 (L): CA 57.227 57.227 57.309 -0.081 RESID 62 (L): CB 41.236 41.236 42.325 -1.089 RESID 62 (L): H 8.517 8.517 7.976 0.541 RESID 70 (H): C 177.253 177.253 173.380 3.873 RESID 71 (S): N 121.301 121.301 119.692 1.609 RESID 71 (S): C 173.461 173.461 174.869 -1.408 RESID 71 (S): CA 58.259 58.259 57.241 1.018 RESID 71 (S): H 8.652 8.652 8.095 0.557 RESID 72 (E): N 122.601 122.601 122.454 0.147 RESID 72 (E): C 176.916 176.916 177.062 -0.146 RESID 72 (E): CA 54.781 54.781 56.706 -1.925 RESID 72 (E): CB 30.008 30.008 29.809 0.199 RESID 72 (E): H 8.705 8.705 8.717 -0.012 RESID 73 (G): N 110.370 110.370 109.532 0.838 RESID 73 (G): C 173.736 173.736 173.909 -0.173 RESID 73 (G): CA 45.264 45.264 44.971 0.293 RESID 73 (G): H 8.441 8.441 8.019 0.422 N HA C CA CB H RESID 3 (M): -2.940 ----- ----- -0.118 ----- 0.068 RESID 4 (S): 5.329 ----- 2.435 -0.222 ----- 0.773 RESID 5 (N): -2.529 ----- ----- -0.140 ----- 0.072 RESID 6 (V): 0.695 ----- 1.772 2.336 ----- -0.167 RESID 7 (V): 3.703 -0.034 0.953 2.716 -1.543 0.648 RESID 8 (K): -3.159 -0.125 -2.203 0.015 2.308 -1.231 RESID 9 (T): 1.760 0.434 0.643 0.198 1.181 0.103 RESID 10 (Y): -2.217 0.204 0.427 -0.316 0.442 0.683 RESID 11 (D): -2.459 0.057 0.856 0.140 0.723 -0.116 RESID 12 (L): -2.231 0.511 0.697 -1.925 -1.507 0.586 RESID 13 (Q): -1.757 -0.150 -0.660 -0.035 -0.595 0.091 RESID 14 (D): -1.320 -0.172 0.092 -0.641 -0.050 -0.444 RESID 15 (G): 0.396 ----- -0.036 -0.230 ----- 0.206 RESID 16 (S): -1.167 -0.463 -0.729 0.281 0.028 0.257 RESID 17 (K): 0.337 0.178 0.761 -0.416 1.651 1.095 RESID 18 (V): -2.087 -0.070 7.843 -1.428 0.815 0.365 RESID 19 (H): 9.537 -0.039 1.070 0.430 1.588 0.107 RESID 20 (V): 2.685 0.049 2.228 0.869 -0.822 1.472 RESID 21 (F): 2.549 0.169 1.232 1.463 0.788 0.665 RESID 22 (K): 1.484 -0.217 -0.622 1.009 0.632 -0.327 RESID 23 (D): -3.398 -0.122 0.105 0.602 -0.197 0.056 RESID 24 (G): 1.369 ----- -0.694 -0.655 ----- 0.890 RESID 25 (K): -3.467 0.020 -0.623 -0.374 0.601 -0.491 RESID 26 (M): -3.443 1.605 -0.679 -1.006 2.808 -0.034 RESID 27 (G): -1.536 ----- 10.755 -0.282 ----- 0.855 RESID 28 (M): -5.223 0.712 -1.322 -3.146 -2.663 -0.191 RESID 29 (E): -0.935 0.210 0.617 -0.811 2.521 0.773 RESID 30 (N): 1.149 -0.060 0.922 -1.063 -0.559 0.860 RESID 31 (K): -3.461 -0.167 -1.017 0.753 -0.625 -0.188 RESID 32 (F): -0.229 0.363 0.513 -1.466 0.060 -0.334 RESID 33 (G): 1.827 ----- -0.324 0.351 ----- 0.445 RESID 34 (K): -3.414 0.236 -0.462 -1.761 1.804 -0.373 RESID 35 (S): -3.631 0.470 -0.370 -1.087 0.578 -0.113 RESID 36 (M): -7.165 0.317 -1.363 -0.323 1.145 0.182 RESID 37 (N): -1.700 0.202 0.955 0.163 2.001 0.178 RESID 38 (M): -4.895 -0.243 ----- 1.455 4.046 -0.052 RESID 39 (P): ----- 0.066 -0.492 -0.680 0.192 ----- RESID 40 (E): -3.696 -0.544 0.936 1.261 1.524 -0.500 RESID 41 (G): -0.421 ----- -0.335 -0.269 ----- 0.810 RESID 42 (K): -2.700 0.050 -0.404 -1.351 -0.388 -0.747 RESID 43 (V): -1.270 0.034 0.296 1.014 0.086 0.285 RESID 44 (M): -0.275 -0.233 -1.352 -1.070 -0.617 0.397 RESID 45 (E): -1.237 -0.053 -0.158 1.077 -0.512 -0.081 RESID 46 (T): -0.915 -0.205 -0.190 0.233 -0.518 0.693 RESID 47 (R): -2.749 -0.009 -1.162 -0.229 -0.345 0.057 RESID 48 (D): -1.030 0.160 -0.651 -0.484 0.060 -0.320 RESID 49 (G): -0.486 ----- -0.154 -0.035 ----- -0.267 RESID 50 (T): 0.719 -0.264 -0.565 0.969 -0.358 -0.401 RESID 51 (K): -5.020 0.574 -0.010 -1.429 0.587 -0.110 RESID 52 (I): 0.213 -0.272 0.168 -0.137 1.639 -0.036 RESID 53 (I): 2.139 -0.335 0.043 0.231 -2.158 0.044 RESID 54 (M): -0.109 -0.046 -0.539 1.702 0.957 0.289 RESID 55 (K): -20.008 0.525 -2.832 -3.515 1.685 0.385 RESID 56 (G): 6.149 ----- 6.821 -0.279 ----- 0.729 RESID 57 (N): -6.283 0.217 1.332 -0.405 -1.688 0.351 RESID 58 (E): 3.703 -0.236 -0.664 -1.052 -0.125 0.661 RESID 59 (I): 2.116 -0.436 0.722 1.406 -0.067 -0.100 RESID 60 (F): 0.762 -0.175 1.928 -0.232 -0.170 -0.170 RESID 61 (R): 2.456 0.108 1.673 1.054 2.587 0.660 RESID 62 (L): 0.510 ----- ----- -0.081 -1.089 0.541 RESID 70 (H): ----- ----- 3.873 ----- ----- ----- RESID 71 (S): 1.609 ----- -1.408 1.018 ----- 0.557 RESID 72 (E): 0.147 ----- -0.146 -1.925 0.199 -0.012 RESID 73 (G): 0.838 ----- -0.173 0.293 ----- 0.422 DATA CS_STAT_INFO N RMS: 3.917 ppm Count: 63 Average Difference: 0.928 +/- 3.836 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 64 Average Difference: -0.091 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 2.232 ppm Count: 60 Average Difference: -0.505 +/- 2.192 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 64 Average Difference: 0.145 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 50 Average Difference: -0.373 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 63 Average Difference: -0.188 +/- 0.484 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 121.275 -3.985 RESID 2 (D): CA 55.038 55.038 54.043 0.995 RESID 2 (D): H 8.582 8.582 7.776 0.806 RESID 3 (M): N 117.021 117.021 122.368 -5.347 RESID 3 (M): CA 58.045 58.045 58.577 -0.532 RESID 3 (M): H 8.539 8.539 8.747 -0.208 RESID 4 (S): N 121.274 121.274 113.039 8.235 RESID 4 (S): C 176.458 176.458 174.452 2.006 RESID 4 (S): CA 59.826 59.826 59.475 0.351 RESID 4 (S): H 8.699 8.699 8.178 0.521 RESID 5 (N): N 115.377 115.377 120.375 -4.998 RESID 5 (N): CA 53.214 53.214 53.721 -0.506 RESID 5 (N): H 8.125 8.125 7.802 0.323 RESID 6 (V): N 121.274 121.274 118.053 3.221 RESID 6 (V): C 175.755 175.755 175.488 0.267 RESID 6 (V): CA 63.534 63.534 60.059 3.475 RESID 6 (V): H 7.572 7.572 7.739 -0.167 RESID 7 (V): N 125.259 125.259 122.876 2.383 RESID 7 (V): HA 4.296 4.296 3.949 0.347 RESID 7 (V): C 175.602 175.602 175.551 0.051 RESID 7 (V): CA 63.725 63.725 63.246 0.479 RESID 7 (V): CB 32.784 32.784 32.529 0.255 RESID 7 (V): H 8.572 8.572 8.731 -0.159 RESID 8 (K): N 121.875 121.875 117.962 3.913 RESID 8 (K): HA 4.338 4.338 4.455 -0.117 RESID 8 (K): C 172.743 172.743 174.258 -1.515 RESID 8 (K): CA 55.507 55.507 55.620 -0.113 RESID 8 (K): CB 36.176 36.176 35.484 0.692 RESID 8 (K): H 7.437 7.437 7.572 -0.135 RESID 9 (T): N 121.187 121.187 119.285 1.902 RESID 9 (T): HA 5.106 5.106 4.908 0.198 RESID 9 (T): C 173.660 173.660 172.971 0.689 RESID 9 (T): CA 61.928 61.928 61.603 0.325 RESID 9 (T): CB 71.703 71.703 70.098 1.605 RESID 9 (T): H 8.041 8.041 7.859 0.182 RESID 10 (Y): N 123.795 123.795 125.964 -2.169 RESID 10 (Y): HA 4.786 4.786 4.593 0.193 RESID 10 (Y): C 174.684 174.684 174.868 -0.184 RESID 10 (Y): CA 56.348 56.348 56.337 0.011 RESID 10 (Y): CB 40.274 40.274 39.391 0.883 RESID 10 (Y): H 9.078 9.078 8.218 0.860 RESID 11 (D): N 123.002 123.002 126.663 -3.661 RESID 11 (D): HA 4.755 4.755 4.605 0.150 RESID 11 (D): C 176.137 176.137 175.454 0.683 RESID 11 (D): CA 54.666 54.666 55.161 -0.495 RESID 11 (D): CB 41.695 41.695 40.513 1.182 RESID 11 (D): H 8.814 8.814 8.977 -0.163 RESID 12 (L): N 121.896 121.896 123.946 -2.050 RESID 12 (L): HA 4.807 4.807 4.389 0.418 RESID 12 (L): C 179.072 179.072 178.541 0.531 RESID 12 (L): CA 53.940 53.940 55.397 -1.457 RESID 12 (L): CB 40.984 40.984 42.803 -1.819 RESID 12 (L): H 8.606 8.606 8.004 0.602 RESID 13 (Q): N 119.615 119.615 121.769 -2.154 RESID 13 (Q): HA 3.977 3.977 4.163 -0.186 RESID 13 (Q): C 175.923 175.923 176.682 -0.759 RESID 13 (Q): CA 58.488 58.488 58.350 0.138 RESID 13 (Q): CB 28.270 28.270 28.886 -0.616 RESID 13 (Q): H 8.360 8.360 8.643 -0.283 RESID 14 (D): N 115.289 115.289 117.643 -2.354 RESID 14 (D): HA 4.487 4.487 4.697 -0.210 RESID 14 (D): C 177.161 177.161 176.842 0.319 RESID 14 (D): CA 53.405 53.405 53.914 -0.509 RESID 14 (D): CB 39.879 39.879 40.027 -0.148 RESID 14 (D): H 7.843 7.843 8.313 -0.470 RESID 15 (G): N 107.917 107.917 106.804 1.113 RESID 15 (G): C 174.333 174.333 174.365 -0.032 RESID 15 (G): CA 45.188 45.188 45.655 -0.467 RESID 15 (G): H 7.799 7.799 7.727 0.072 RESID 16 (S): N 116.054 116.054 115.533 0.521 RESID 16 (S): HA 4.405 4.405 4.424 -0.019 RESID 16 (S): C 172.146 172.146 173.679 -1.533 RESID 16 (S): CA 58.450 58.450 58.467 -0.017 RESID 16 (S): CB 64.517 64.517 64.770 -0.253 RESID 16 (S): H 7.927 7.927 7.669 0.258 RESID 17 (K): N 117.434 117.434 119.717 -2.283 RESID 17 (K): HA 5.183 5.183 5.087 0.096 RESID 17 (K): C 175.724 175.724 175.558 0.166 RESID 17 (K): CA 55.049 55.049 55.550 -0.501 RESID 17 (K): CB 37.668 37.668 36.231 1.437 RESID 17 (K): H 9.127 9.127 7.730 1.397 RESID 18 (V): N 117.543 117.543 122.474 -4.931 RESID 18 (V): HA 5.015 5.015 4.639 0.376 RESID 18 (V): C 183.445 183.445 175.536 7.909 RESID 18 (V): CA 58.679 58.679 60.994 -2.315 RESID 18 (V): CB 34.509 34.509 33.067 1.442 RESID 18 (V): H 8.580 8.580 8.270 0.310 RESID 19 (H): N 128.371 128.371 120.066 8.305 RESID 19 (H): HA 5.006 5.006 5.088 -0.082 RESID 19 (H): C 174.302 174.302 173.198 1.104 RESID 19 (H): CA 54.590 54.590 54.254 0.336 RESID 19 (H): CB 33.087 33.087 31.654 1.433 RESID 19 (H): H 8.901 8.901 8.748 0.153 RESID 20 (V): N 123.150 123.150 120.733 2.417 RESID 20 (V): HA 4.446 4.446 4.554 -0.108 RESID 20 (V): C 176.045 176.045 173.412 2.633 RESID 20 (V): CA 61.508 61.508 60.444 1.064 RESID 20 (V): CB 32.614 32.614 33.962 -1.348 RESID 20 (V): H 9.351 9.351 7.876 1.475 RESID 21 (F): N 124.942 124.942 123.146 1.796 RESID 21 (F): HA 4.886 4.886 4.796 0.090 RESID 21 (F): C 178.613 178.613 177.796 0.817 RESID 21 (F): CA 58.718 58.718 57.245 1.473 RESID 21 (F): CB 40.669 40.669 40.144 0.525 RESID 21 (F): H 9.324 9.324 8.589 0.735 RESID 22 (K): N 122.104 122.104 121.023 1.081 RESID 22 (K): HA 3.939 3.939 4.212 -0.273 RESID 22 (K): C 175.969 175.969 176.742 -0.773 RESID 22 (K): CA 59.864 59.864 58.908 0.956 RESID 22 (K): CB 32.614 32.614 32.119 0.495 RESID 22 (K): H 8.411 8.411 8.896 -0.485 RESID 23 (D): N 114.797 114.797 117.578 -2.781 RESID 23 (D): HA 4.489 4.489 4.630 -0.141 RESID 23 (D): C 176.794 176.794 176.998 -0.204 RESID 23 (D): CA 53.405 53.405 54.347 -0.942 RESID 23 (D): CB 39.642 39.642 40.330 -0.688 RESID 23 (D): H 8.006 8.006 8.098 -0.092 RESID 24 (G): N 109.105 109.105 108.282 0.823 RESID 24 (G): C 173.844 173.844 174.188 -0.344 RESID 24 (G): CA 44.996 44.996 45.288 -0.292 RESID 24 (G): H 8.346 8.346 7.606 0.740 RESID 25 (K): N 117.557 117.557 120.505 -2.948 RESID 25 (K): HA 4.354 4.354 4.328 0.026 RESID 25 (K): C 175.862 175.862 176.419 -0.557 RESID 25 (K): CA 56.178 56.178 56.351 -0.173 RESID 25 (K): CB 33.640 33.640 33.169 0.471 RESID 25 (K): H 7.584 7.584 7.858 -0.274 RESID 26 (M): N 116.628 116.628 120.251 -3.623 RESID 26 (M): HA 5.995 5.995 4.476 1.519 RESID 26 (M): C 175.724 175.724 176.389 -0.665 RESID 26 (M): CA 55.469 55.469 56.844 -1.375 RESID 26 (M): CB 36.562 36.562 34.543 2.019 RESID 26 (M): H 8.599 8.599 8.786 -0.187 RESID 27 (G): N 104.570 104.570 105.497 -0.927 RESID 27 (G): C 183.552 183.552 172.670 10.882 RESID 27 (G): CA 44.461 44.461 44.891 -0.430 RESID 27 (G): H 9.063 9.063 8.177 0.886 RESID 28 (M): N 119.860 119.860 124.181 -4.321 RESID 28 (M): HA 5.302 5.302 4.750 0.552 RESID 28 (M): C 173.431 173.431 174.971 -1.540 RESID 28 (M): CA 52.106 52.106 54.896 -2.790 RESID 28 (M): CB 31.508 31.508 35.681 -4.173 RESID 28 (M): H 8.751 8.751 8.858 -0.107 RESID 29 (E): N 123.440 123.440 124.957 -1.517 RESID 29 (E): HA 5.007 5.007 4.815 0.192 RESID 29 (E): C 175.479 175.479 174.896 0.583 RESID 29 (E): CA 54.099 54.099 55.364 -1.265 RESID 29 (E): CB 34.430 34.430 32.569 1.861 RESID 29 (E): H 8.904 8.904 8.540 0.364 RESID 30 (N): N 123.219 123.219 124.417 -1.198 RESID 30 (N): HA 4.623 4.623 4.630 -0.007 RESID 30 (N): C 176.886 176.886 176.387 0.499 RESID 30 (N): CA 51.418 51.418 53.672 -2.254 RESID 30 (N): CB 39.168 39.168 39.772 -0.604 RESID 30 (N): H 9.339 9.339 8.959 0.380 RESID 31 (K): N 116.491 116.491 119.075 -2.584 RESID 31 (K): HA 3.942 3.942 4.072 -0.130 RESID 31 (K): C 175.663 175.663 176.356 -0.693 RESID 31 (K): CA 58.106 58.106 58.319 -0.214 RESID 31 (K): CB 31.429 31.429 31.632 -0.203 RESID 31 (K): H 8.512 8.512 8.907 -0.395 RESID 32 (F): N 117.885 117.885 118.839 -0.954 RESID 32 (F): HA 4.755 4.755 4.580 0.175 RESID 32 (F): C 176.060 176.060 176.012 0.048 RESID 32 (F): CA 56.577 56.577 57.151 -0.574 RESID 32 (F): CB 38.852 38.852 38.749 0.103 RESID 32 (F): H 7.507 7.507 7.677 -0.170 RESID 33 (G): N 108.245 108.245 107.845 0.400 RESID 33 (G): C 173.828 173.828 173.971 -0.143 RESID 33 (G): CA 45.646 45.646 45.869 -0.223 RESID 33 (G): H 8.062 8.062 8.131 -0.069 RESID 34 (K): N 117.724 117.724 119.902 -2.178 RESID 34 (K): HA 4.642 4.642 4.522 0.120 RESID 34 (K): C 175.862 175.862 175.565 0.297 RESID 34 (K): CA 53.061 53.061 54.690 -1.629 RESID 34 (K): CB 34.193 34.193 34.826 -0.633 RESID 34 (K): H 7.561 7.561 7.774 -0.213 RESID 35 (S): N 117.079 117.079 116.189 0.890 RESID 35 (S): HA 5.001 5.001 4.453 0.548 RESID 35 (S): C 174.210 174.210 174.115 0.095 RESID 35 (S): CA 57.953 57.953 58.587 -0.634 RESID 35 (S): CB 64.043 64.043 64.005 0.038 RESID 35 (S): H 8.588 8.588 8.401 0.187 RESID 36 (M): N 117.966 117.966 122.951 -4.985 RESID 36 (M): HA 4.765 4.765 4.502 0.263 RESID 36 (M): C 173.461 173.461 174.507 -1.046 RESID 36 (M): CA 54.055 54.055 54.497 -0.442 RESID 36 (M): CB 36.009 36.009 35.355 0.654 RESID 36 (M): H 8.044 8.044 7.916 0.128 RESID 37 (N): N 122.101 122.101 125.766 -3.665 RESID 37 (N): HA 4.695 4.695 4.601 0.094 RESID 37 (N): C 175.770 175.770 174.600 1.170 RESID 37 (N): CA 54.017 54.017 53.530 0.487 RESID 37 (N): CB 40.984 40.984 38.769 2.215 RESID 37 (N): H 8.753 8.753 8.663 0.090 RESID 38 (M): N 122.627 122.627 127.449 -4.822 RESID 38 (M): HA 4.623 4.623 4.866 -0.243 RESID 38 (M): CA 54.093 54.093 52.545 1.548 RESID 38 (M): CB 38.708 38.708 34.297 4.412 RESID 38 (M): H 8.133 8.133 7.964 0.169 RESID 39 (P): HA 4.280 4.280 4.197 0.083 RESID 39 (P): C 175.831 175.831 176.423 -0.592 RESID 39 (P): CA 62.654 62.654 63.222 -0.569 RESID 39 (P): CB 32.456 32.456 32.288 0.168 RESID 40 (E): N 120.437 120.437 123.215 -2.778 RESID 40 (E): HA 3.696 3.696 4.250 -0.554 RESID 40 (E): C 177.757 177.757 176.933 0.824 RESID 40 (E): CA 57.800 57.800 56.526 1.274 RESID 40 (E): CB 30.008 30.008 28.689 1.319 RESID 40 (E): H 8.322 8.322 8.752 -0.430 RESID 41 (G): N 112.092 112.092 113.070 -0.978 RESID 41 (G): C 173.935 173.935 174.046 -0.111 RESID 41 (G): CA 44.805 44.805 45.189 -0.384 RESID 41 (G): H 9.188 9.188 8.344 0.844 RESID 42 (K): N 120.325 120.325 123.841 -3.516 RESID 42 (K): HA 4.248 4.248 4.273 -0.025 RESID 42 (K): C 175.755 175.755 176.766 -1.011 RESID 42 (K): CA 55.698 55.698 55.858 -0.160 RESID 42 (K): CB 32.851 32.851 31.639 1.212 RESID 42 (K): H 6.967 6.967 7.701 -0.734 RESID 43 (V): N 124.724 124.724 124.410 0.314 RESID 43 (V): HA 3.977 3.977 3.703 0.274 RESID 43 (V): C 175.770 175.770 176.062 -0.292 RESID 43 (V): CA 63.610 63.610 63.933 -0.323 RESID 43 (V): CB 31.982 31.982 31.727 0.255 RESID 43 (V): H 8.572 8.572 8.053 0.519 RESID 44 (M): N 127.278 127.278 126.792 0.486 RESID 44 (M): HA 4.545 4.545 4.805 -0.260 RESID 44 (M): C 173.522 173.522 174.696 -1.174 RESID 44 (M): CA 53.558 53.558 54.497 -0.939 RESID 44 (M): CB 34.351 34.351 35.306 -0.955 RESID 44 (M): H 8.963 8.963 8.841 0.122 RESID 45 (E): N 122.374 122.374 123.876 -1.502 RESID 45 (E): HA 5.109 5.109 5.015 0.094 RESID 45 (E): C 176.320 176.320 176.556 -0.236 RESID 45 (E): CA 54.743 54.743 53.724 1.019 RESID 45 (E): CB 31.982 31.982 31.919 0.063 RESID 45 (E): H 8.668 8.668 8.754 -0.086 RESID 46 (T): N 116.696 116.696 118.205 -1.509 RESID 46 (T): HA 4.757 4.757 4.966 -0.209 RESID 46 (T): C 176.657 176.657 176.884 -0.227 RESID 46 (T): CA 61.317 61.317 60.806 0.511 RESID 46 (T): CB 70.203 70.203 71.033 -0.830 RESID 46 (T): H 9.083 9.083 8.150 0.933 RESID 47 (R): N 119.546 119.546 122.917 -3.371 RESID 47 (R): HA 4.016 4.016 4.011 0.005 RESID 47 (R): C 176.519 176.519 177.430 -0.911 RESID 47 (R): CA 59.291 59.291 59.195 0.096 RESID 47 (R): CB 29.692 29.692 29.520 0.172 RESID 47 (R): H 8.580 8.580 8.557 0.023 RESID 48 (D): N 114.579 114.579 117.264 -2.685 RESID 48 (D): HA 4.709 4.709 4.546 0.163 RESID 48 (D): C 176.519 176.519 176.743 -0.224 RESID 48 (D): CA 53.443 53.443 53.889 -0.446 RESID 48 (D): CB 40.432 40.432 40.266 0.166 RESID 48 (D): H 7.884 7.884 8.178 -0.294 RESID 49 (G): N 107.958 107.958 108.220 -0.262 RESID 49 (G): C 174.547 174.547 174.439 0.108 RESID 49 (G): CA 45.264 45.264 45.440 -0.176 RESID 49 (G): H 7.838 7.838 8.081 -0.243 RESID 50 (T): N 118.527 118.527 117.310 1.217 RESID 50 (T): HA 4.100 4.100 4.358 -0.258 RESID 50 (T): C 173.339 173.339 173.723 -0.384 RESID 50 (T): CA 63.381 63.381 61.857 1.524 RESID 50 (T): CB 68.781 68.781 69.822 -1.041 RESID 50 (T): H 7.783 7.783 8.105 -0.322 RESID 51 (K): N 125.284 125.284 130.569 -5.285 RESID 51 (K): HA 5.071 5.071 4.371 0.700 RESID 51 (K): C 176.137 176.137 175.907 0.230 RESID 51 (K): CA 55.087 55.087 56.605 -1.518 RESID 51 (K): CB 33.324 33.324 32.866 0.458 RESID 51 (K): H 8.569 8.569 8.675 -0.106 RESID 52 (I): N 123.781 123.781 123.584 0.197 RESID 52 (I): HA 4.172 4.172 4.439 -0.267 RESID 52 (I): C 174.730 174.730 174.439 0.291 RESID 52 (I): CA 59.559 59.559 59.601 -0.042 RESID 52 (I): CB 41.853 41.853 40.562 1.291 RESID 52 (I): H 8.887 8.887 8.681 0.206 RESID 53 (I): N 128.421 128.421 124.421 4.000 RESID 53 (I): HA 4.081 4.081 4.294 -0.213 RESID 53 (I): C 176.412 176.412 175.921 0.491 RESID 53 (I): CA 60.476 60.476 59.097 1.379 RESID 53 (I): CB 37.431 37.431 38.588 -1.157 RESID 53 (I): H 8.567 8.567 8.555 0.012 RESID 54 (M): N 126.582 126.582 127.072 -0.490 RESID 54 (M): HA 4.282 4.282 4.325 -0.043 RESID 54 (M): C 174.547 174.547 175.923 -1.376 RESID 54 (M): CA 56.424 56.424 54.706 1.718 RESID 54 (M): CB 31.587 31.587 30.410 1.177 RESID 54 (M): H 8.886 8.886 8.910 -0.024 RESID 55 (K): N 106.838 106.838 125.384 -18.546 RESID 55 (K): HA 4.704 4.704 4.149 0.555 RESID 55 (K): C 175.051 175.051 178.131 -3.080 RESID 55 (K): CA 55.431 55.431 59.032 -3.601 RESID 55 (K): CB 34.193 34.193 32.617 1.576 RESID 55 (K): H 8.559 8.559 8.227 0.332 RESID 56 (G): N 113.486 113.486 106.432 7.054 RESID 56 (G): C 181.029 181.029 173.748 7.281 RESID 56 (G): CA 44.461 44.461 44.383 0.078 RESID 56 (G): H 9.317 9.317 8.457 0.860 RESID 57 (N): N 112.557 112.557 119.791 -7.234 RESID 57 (N): HA 4.730 4.730 4.580 0.150 RESID 57 (N): C 177.023 177.023 176.052 0.971 RESID 57 (N): CA 53.978 53.978 53.876 0.102 RESID 57 (N): CB 37.273 37.273 38.992 -1.718 RESID 57 (N): H 8.732 8.732 7.967 0.765 RESID 58 (E): N 123.440 123.440 119.961 3.479 RESID 58 (E): HA 4.374 4.374 4.661 -0.287 RESID 58 (E): C 176.244 176.244 177.392 -1.148 RESID 58 (E): CA 54.743 54.743 54.671 0.072 RESID 58 (E): CB 27.797 27.797 27.399 0.398 RESID 58 (E): H 9.124 9.124 8.362 0.762 RESID 59 (I): N 120.912 120.912 117.626 3.286 RESID 59 (I): HA 3.627 3.627 3.802 -0.175 RESID 59 (I): C 177.360 177.360 176.978 0.382 RESID 59 (I): CA 64.833 64.833 64.046 0.787 RESID 59 (I): CB 37.826 37.826 37.462 0.364 RESID 59 (I): H 7.703 7.703 7.622 0.081 RESID 60 (F): N 119.669 119.669 119.932 -0.263 RESID 60 (F): HA 4.483 4.483 4.110 0.373 RESID 60 (F): C 178.889 178.889 177.436 1.453 RESID 60 (F): CA 60.514 60.514 61.471 -0.958 RESID 60 (F): CB 38.063 38.063 38.089 -0.026 RESID 60 (F): H 7.934 7.934 7.693 0.241 RESID 61 (R): N 119.587 119.587 119.794 -0.207 RESID 61 (R): HA 4.037 4.037 3.874 0.163 RESID 61 (R): C 180.051 180.051 177.983 2.068 RESID 61 (R): CA 58.832 58.832 58.816 0.016 RESID 61 (R): CB 31.597 31.597 29.407 2.191 RESID 61 (R): H 8.133 8.133 8.284 -0.151 RESID 62 (L): N 121.008 121.008 114.658 6.350 RESID 62 (L): CA 57.227 57.227 57.656 -0.429 RESID 62 (L): CB 41.236 41.236 41.658 -0.422 RESID 62 (L): H 8.517 8.517 7.988 0.529 RESID 70 (H): C 177.253 177.253 174.239 3.014 RESID 71 (S): N 121.301 121.301 115.869 5.432 RESID 71 (S): C 173.461 173.461 173.355 0.106 RESID 71 (S): CA 58.259 58.259 57.863 0.396 RESID 71 (S): H 8.652 8.652 8.488 0.164 RESID 72 (E): N 122.601 122.601 126.971 -4.370 RESID 72 (E): C 176.916 176.916 176.368 0.548 RESID 72 (E): CA 54.781 54.781 56.383 -1.602 RESID 72 (E): CB 30.008 30.008 29.269 0.739 RESID 72 (E): H 8.705 8.705 8.785 -0.080 RESID 73 (G): N 110.370 110.370 114.154 -3.784 RESID 73 (G): C 173.736 173.736 174.937 -1.201 RESID 73 (G): CA 45.264 45.264 45.574 -0.310 RESID 73 (G): H 8.441 8.441 8.435 0.006 N HA C CA CB H RESID 3 (M): -5.347 ----- ----- -0.532 ----- -0.208 RESID 4 (S): 8.235 ----- 2.006 0.351 ----- 0.521 RESID 5 (N): -4.998 ----- ----- -0.506 ----- 0.323 RESID 6 (V): 3.221 ----- 0.267 3.475 ----- -0.167 RESID 7 (V): 2.383 0.347 0.051 0.479 0.255 -0.159 RESID 8 (K): 3.913 -0.117 -1.515 -0.113 0.692 -0.135 RESID 9 (T): 1.902 0.198 0.689 0.325 1.605 0.182 RESID 10 (Y): -2.169 0.193 -0.184 0.011 0.883 0.860 RESID 11 (D): -3.661 0.150 0.683 -0.495 1.182 -0.163 RESID 12 (L): -2.050 0.418 0.531 -1.457 -1.819 0.602 RESID 13 (Q): -2.154 -0.186 -0.759 0.138 -0.616 -0.283 RESID 14 (D): -2.354 -0.210 0.319 -0.509 -0.148 -0.470 RESID 15 (G): 1.113 ----- -0.032 -0.467 ----- 0.072 RESID 16 (S): 0.521 -0.019 -1.533 -0.017 -0.253 0.258 RESID 17 (K): -2.283 0.096 0.166 -0.501 1.437 1.397 RESID 18 (V): -4.931 0.376 7.909 -2.315 1.442 0.310 RESID 19 (H): 8.305 -0.082 1.104 0.336 1.433 0.153 RESID 20 (V): 2.417 -0.108 2.633 1.064 -1.348 1.475 RESID 21 (F): 1.796 0.090 0.817 1.473 0.525 0.735 RESID 22 (K): 1.081 -0.273 -0.773 0.956 0.495 -0.485 RESID 23 (D): -2.781 -0.141 -0.204 -0.942 -0.688 -0.092 RESID 24 (G): 0.823 ----- -0.344 -0.292 ----- 0.740 RESID 25 (K): -2.948 0.026 -0.557 -0.173 0.471 -0.274 RESID 26 (M): -3.623 1.519 -0.665 -1.375 2.019 -0.187 RESID 27 (G): -0.927 ----- 10.882 -0.430 ----- 0.886 RESID 28 (M): -4.321 0.552 -1.540 -2.790 -4.173 -0.107 RESID 29 (E): -1.517 0.192 0.583 -1.265 1.861 0.364 RESID 30 (N): -1.198 -0.007 0.499 -2.254 -0.604 0.380 RESID 31 (K): -2.584 -0.130 -0.693 -0.214 -0.203 -0.395 RESID 32 (F): -0.954 0.175 0.048 -0.574 0.103 -0.170 RESID 33 (G): 0.400 ----- -0.143 -0.223 ----- -0.069 RESID 34 (K): -2.178 0.120 0.297 -1.629 -0.633 -0.213 RESID 35 (S): 0.890 0.548 0.095 -0.634 0.038 0.187 RESID 36 (M): -4.985 0.263 -1.046 -0.442 0.654 0.128 RESID 37 (N): -3.665 0.094 1.170 0.487 2.215 0.090 RESID 38 (M): -4.822 -0.243 ----- 1.548 4.412 0.169 RESID 39 (P): ----- 0.083 -0.592 -0.569 0.168 ----- RESID 40 (E): -2.778 -0.554 0.824 1.274 1.319 -0.430 RESID 41 (G): -0.978 ----- -0.111 -0.384 ----- 0.844 RESID 42 (K): -3.516 -0.025 -1.011 -0.160 1.212 -0.734 RESID 43 (V): 0.314 0.274 -0.292 -0.323 0.255 0.519 RESID 44 (M): 0.486 -0.260 -1.174 -0.939 -0.955 0.122 RESID 45 (E): -1.502 0.094 -0.236 1.019 0.063 -0.086 RESID 46 (T): -1.509 -0.209 -0.227 0.511 -0.830 0.933 RESID 47 (R): -3.371 0.005 -0.911 0.096 0.172 0.023 RESID 48 (D): -2.685 0.163 -0.224 -0.446 0.166 -0.294 RESID 49 (G): -0.262 ----- 0.108 -0.176 ----- -0.243 RESID 50 (T): 1.217 -0.258 -0.384 1.524 -1.041 -0.322 RESID 51 (K): -5.285 0.700 0.230 -1.518 0.458 -0.106 RESID 52 (I): 0.197 -0.267 0.291 -0.042 1.291 0.206 RESID 53 (I): 4.000 -0.213 0.491 1.379 -1.157 0.012 RESID 54 (M): -0.490 -0.043 -1.376 1.718 1.177 -0.024 RESID 55 (K): -18.546 0.555 -3.080 -3.601 1.576 0.332 RESID 56 (G): 7.054 ----- 7.281 0.078 ----- 0.860 RESID 57 (N): -7.234 0.150 0.971 0.102 -1.718 0.765 RESID 58 (E): 3.479 -0.287 -1.148 0.072 0.398 0.762 RESID 59 (I): 3.286 -0.175 0.382 0.787 0.364 0.081 RESID 60 (F): -0.263 0.373 1.453 -0.958 -0.026 0.241 RESID 61 (R): -0.207 0.163 2.068 0.016 2.191 -0.151 RESID 62 (L): 6.350 ----- ----- -0.429 -0.422 0.529 RESID 70 (H): ----- ----- 3.014 ----- ----- ----- RESID 71 (S): 5.432 ----- 0.106 0.396 ----- 0.164 RESID 72 (E): -4.370 ----- 0.548 -1.602 0.739 -0.080 RESID 73 (G): -3.784 ----- -1.201 -0.310 ----- 0.006 DATA CS_STAT_INFO N RMS: 4.190 ppm Count: 63 Average Difference: 0.927 +/- 4.119 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 64 Average Difference: -0.119 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 2.225 ppm Count: 60 Average Difference: -0.443 +/- 2.199 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 64 Average Difference: 0.172 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 50 Average Difference: -0.333 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 63 Average Difference: -0.174 +/- 0.461 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 123.653 -6.363 RESID 2 (D): CA 55.038 55.038 54.078 0.960 RESID 2 (D): H 8.582 8.582 8.259 0.323 RESID 3 (M): N 117.021 117.021 120.526 -3.505 RESID 3 (M): CA 58.045 58.045 57.213 0.832 RESID 3 (M): H 8.539 8.539 8.207 0.332 RESID 4 (S): N 121.274 121.274 114.330 6.944 RESID 4 (S): C 176.458 176.458 174.759 1.699 RESID 4 (S): CA 59.826 59.826 59.642 0.184 RESID 4 (S): H 8.699 8.699 8.311 0.388 RESID 5 (N): N 115.377 115.377 117.965 -2.588 RESID 5 (N): CA 53.214 53.214 55.030 -1.816 RESID 5 (N): H 8.125 8.125 8.067 0.058 RESID 6 (V): N 121.274 121.274 117.907 3.367 RESID 6 (V): C 175.755 175.755 176.586 -0.831 RESID 6 (V): CA 63.534 63.534 63.488 0.046 RESID 6 (V): H 7.572 7.572 8.079 -0.507 RESID 7 (V): N 125.259 125.259 120.095 5.164 RESID 7 (V): HA 4.296 4.296 4.179 0.117 RESID 7 (V): C 175.602 175.602 174.950 0.652 RESID 7 (V): CA 63.725 63.725 62.486 1.239 RESID 7 (V): CB 32.784 32.784 32.726 0.058 RESID 7 (V): H 8.572 8.572 8.565 0.007 RESID 8 (K): N 121.875 121.875 120.882 0.993 RESID 8 (K): HA 4.338 4.338 4.314 0.024 RESID 8 (K): C 172.743 172.743 174.117 -1.374 RESID 8 (K): CA 55.507 55.507 56.706 -1.199 RESID 8 (K): CB 36.176 36.176 34.153 2.023 RESID 8 (K): H 7.437 7.437 7.561 -0.123 RESID 9 (T): N 121.187 121.187 121.473 -0.286 RESID 9 (T): HA 5.106 5.106 4.832 0.274 RESID 9 (T): C 173.660 173.660 173.125 0.535 RESID 9 (T): CA 61.928 61.928 61.512 0.416 RESID 9 (T): CB 71.703 71.703 70.152 1.551 RESID 9 (T): H 8.041 8.041 7.913 0.128 RESID 10 (Y): N 123.795 123.795 125.722 -1.927 RESID 10 (Y): HA 4.786 4.786 4.605 0.181 RESID 10 (Y): C 174.684 174.684 175.180 -0.496 RESID 10 (Y): CA 56.348 56.348 56.663 -0.315 RESID 10 (Y): CB 40.274 40.274 38.609 1.665 RESID 10 (Y): H 9.078 9.078 8.165 0.913 RESID 11 (D): N 123.002 123.002 125.908 -2.906 RESID 11 (D): HA 4.755 4.755 4.613 0.142 RESID 11 (D): C 176.137 176.137 176.219 -0.082 RESID 11 (D): CA 54.666 54.666 54.488 0.178 RESID 11 (D): CB 41.695 41.695 40.142 1.553 RESID 11 (D): H 8.814 8.814 8.849 -0.035 RESID 12 (L): N 121.896 121.896 124.336 -2.440 RESID 12 (L): HA 4.807 4.807 4.267 0.540 RESID 12 (L): C 179.072 179.072 178.417 0.655 RESID 12 (L): CA 53.940 53.940 55.908 -1.968 RESID 12 (L): CB 40.984 40.984 42.194 -1.210 RESID 12 (L): H 8.606 8.606 8.156 0.450 RESID 13 (Q): N 119.615 119.615 123.357 -3.742 RESID 13 (Q): HA 3.977 3.977 4.110 -0.133 RESID 13 (Q): C 175.923 175.923 176.659 -0.736 RESID 13 (Q): CA 58.488 58.488 58.552 -0.064 RESID 13 (Q): CB 28.270 28.270 28.879 -0.609 RESID 13 (Q): H 8.360 8.360 8.552 -0.192 RESID 14 (D): N 115.289 115.289 117.021 -1.732 RESID 14 (D): HA 4.487 4.487 4.650 -0.163 RESID 14 (D): C 177.161 177.161 176.577 0.584 RESID 14 (D): CA 53.405 53.405 54.082 -0.677 RESID 14 (D): CB 39.879 39.879 39.633 0.246 RESID 14 (D): H 7.843 7.843 8.087 -0.244 RESID 15 (G): N 107.917 107.917 107.152 0.765 RESID 15 (G): C 174.333 174.333 174.621 -0.288 RESID 15 (G): CA 45.188 45.188 45.654 -0.466 RESID 15 (G): H 7.799 7.799 7.670 0.129 RESID 16 (S): N 116.054 116.054 116.583 -0.529 RESID 16 (S): HA 4.405 4.405 4.386 0.019 RESID 16 (S): C 172.146 172.146 173.626 -1.480 RESID 16 (S): CA 58.450 58.450 58.865 -0.415 RESID 16 (S): CB 64.517 64.517 64.169 0.348 RESID 16 (S): H 7.927 7.927 7.870 0.057 RESID 17 (K): N 117.434 117.434 120.059 -2.625 RESID 17 (K): HA 5.183 5.183 4.706 0.477 RESID 17 (K): C 175.724 175.724 174.918 0.806 RESID 17 (K): CA 55.049 55.049 55.935 -0.886 RESID 17 (K): CB 37.668 37.668 35.307 2.361 RESID 17 (K): H 9.127 9.127 7.857 1.270 RESID 18 (V): N 117.543 117.543 125.104 -7.561 RESID 18 (V): HA 5.015 5.015 4.894 0.121 RESID 18 (V): C 183.445 183.445 175.079 8.366 RESID 18 (V): CA 58.679 58.679 61.605 -2.926 RESID 18 (V): CB 34.509 34.509 33.199 1.310 RESID 18 (V): H 8.580 8.580 8.299 0.281 RESID 19 (H): N 128.371 128.371 122.462 5.909 RESID 19 (H): HA 5.006 5.006 5.141 -0.135 RESID 19 (H): C 174.302 174.302 173.560 0.742 RESID 19 (H): CA 54.590 54.590 53.929 0.661 RESID 19 (H): CB 33.087 33.087 31.936 1.151 RESID 19 (H): H 8.901 8.901 9.002 -0.101 RESID 20 (V): N 123.150 123.150 120.820 2.330 RESID 20 (V): HA 4.446 4.446 4.604 -0.158 RESID 20 (V): C 176.045 176.045 173.675 2.370 RESID 20 (V): CA 61.508 61.508 60.369 1.139 RESID 20 (V): CB 32.614 32.614 33.555 -0.941 RESID 20 (V): H 9.351 9.351 7.505 1.846 RESID 21 (F): N 124.942 124.942 123.004 1.938 RESID 21 (F): HA 4.886 4.886 4.607 0.279 RESID 21 (F): C 178.613 178.613 177.970 0.643 RESID 21 (F): CA 58.718 58.718 56.789 1.929 RESID 21 (F): CB 40.669 40.669 39.608 1.060 RESID 21 (F): H 9.324 9.324 8.437 0.887 RESID 22 (K): N 122.104 122.104 121.048 1.056 RESID 22 (K): HA 3.939 3.939 4.195 -0.256 RESID 22 (K): C 175.969 175.969 176.553 -0.584 RESID 22 (K): CA 59.864 59.864 58.760 1.104 RESID 22 (K): CB 32.614 32.614 32.101 0.513 RESID 22 (K): H 8.411 8.411 8.847 -0.436 RESID 23 (D): N 114.797 114.797 117.134 -2.337 RESID 23 (D): HA 4.489 4.489 4.622 -0.133 RESID 23 (D): C 176.794 176.794 177.321 -0.527 RESID 23 (D): CA 53.405 53.405 54.339 -0.934 RESID 23 (D): CB 39.642 39.642 39.984 -0.342 RESID 23 (D): H 8.006 8.006 8.066 -0.060 RESID 24 (G): N 109.105 109.105 107.351 1.754 RESID 24 (G): C 173.844 173.844 174.292 -0.448 RESID 24 (G): CA 44.996 44.996 45.244 -0.248 RESID 24 (G): H 8.346 8.346 7.485 0.861 RESID 25 (K): N 117.557 117.557 120.681 -3.124 RESID 25 (K): HA 4.354 4.354 4.404 -0.050 RESID 25 (K): C 175.862 175.862 176.295 -0.433 RESID 25 (K): CA 56.178 56.178 56.147 0.031 RESID 25 (K): CB 33.640 33.640 33.194 0.446 RESID 25 (K): H 7.584 7.584 8.049 -0.465 RESID 26 (M): N 116.628 116.628 119.807 -3.179 RESID 26 (M): HA 5.995 5.995 4.636 1.359 RESID 26 (M): C 175.724 175.724 176.457 -0.733 RESID 26 (M): CA 55.469 55.469 56.197 -0.728 RESID 26 (M): CB 36.562 36.562 34.586 1.976 RESID 26 (M): H 8.599 8.599 8.687 -0.088 RESID 27 (G): N 104.570 104.570 105.080 -0.510 RESID 27 (G): C 183.552 183.552 173.041 10.511 RESID 27 (G): CA 44.461 44.461 44.975 -0.514 RESID 27 (G): H 9.063 9.063 8.266 0.797 RESID 28 (M): N 119.860 119.860 122.048 -2.188 RESID 28 (M): HA 5.302 5.302 4.631 0.671 RESID 28 (M): C 173.431 173.431 175.319 -1.888 RESID 28 (M): CA 52.106 52.106 54.740 -2.634 RESID 28 (M): CB 31.508 31.508 32.815 -1.307 RESID 28 (M): H 8.751 8.751 8.924 -0.173 RESID 29 (E): N 123.440 123.440 121.703 1.737 RESID 29 (E): HA 5.007 5.007 4.912 0.095 RESID 29 (E): C 175.479 175.479 175.474 0.005 RESID 29 (E): CA 54.099 54.099 55.378 -1.279 RESID 29 (E): CB 34.430 34.430 32.470 1.960 RESID 29 (E): H 8.904 8.904 8.383 0.521 RESID 30 (N): N 123.219 123.219 124.195 -0.976 RESID 30 (N): HA 4.623 4.623 4.719 -0.096 RESID 30 (N): C 176.886 176.886 176.463 0.423 RESID 30 (N): CA 51.418 51.418 51.474 -0.056 RESID 30 (N): CB 39.168 39.168 39.724 -0.556 RESID 30 (N): H 9.339 9.339 9.039 0.300 RESID 31 (K): N 116.491 116.491 121.245 -4.754 RESID 31 (K): HA 3.942 3.942 3.996 -0.054 RESID 31 (K): C 175.663 175.663 176.722 -1.059 RESID 31 (K): CA 58.106 58.106 58.883 -0.777 RESID 31 (K): CB 31.429 31.429 31.491 -0.062 RESID 31 (K): H 8.512 8.512 8.746 -0.234 RESID 32 (F): N 117.885 117.885 116.071 1.814 RESID 32 (F): HA 4.755 4.755 4.511 0.244 RESID 32 (F): C 176.060 176.060 176.151 -0.091 RESID 32 (F): CA 56.577 56.577 57.732 -1.155 RESID 32 (F): CB 38.852 38.852 38.237 0.615 RESID 32 (F): H 7.507 7.507 8.160 -0.653 RESID 33 (G): N 108.245 108.245 107.889 0.356 RESID 33 (G): C 173.828 173.828 174.492 -0.664 RESID 33 (G): CA 45.646 45.646 45.626 0.020 RESID 33 (G): H 8.062 8.062 8.175 -0.113 RESID 34 (K): N 117.724 117.724 120.971 -3.247 RESID 34 (K): HA 4.642 4.642 4.505 0.137 RESID 34 (K): C 175.862 175.862 176.187 -0.325 RESID 34 (K): CA 53.061 53.061 55.538 -2.477 RESID 34 (K): CB 34.193 34.193 33.777 0.416 RESID 34 (K): H 7.561 7.561 8.648 -1.087 RESID 35 (S): N 117.079 117.079 117.000 0.079 RESID 35 (S): HA 5.001 5.001 4.875 0.126 RESID 35 (S): C 174.210 174.210 174.474 -0.264 RESID 35 (S): CA 57.953 57.953 58.048 -0.095 RESID 35 (S): CB 64.043 64.043 64.108 -0.065 RESID 35 (S): H 8.588 8.588 8.543 0.045 RESID 36 (M): N 117.966 117.966 122.707 -4.741 RESID 36 (M): HA 4.765 4.765 4.476 0.289 RESID 36 (M): C 173.461 173.461 175.265 -1.804 RESID 36 (M): CA 54.055 54.055 53.600 0.455 RESID 36 (M): CB 36.009 36.009 33.827 2.182 RESID 36 (M): H 8.044 8.044 8.491 -0.447 RESID 37 (N): N 122.101 122.101 126.318 -4.217 RESID 37 (N): HA 4.695 4.695 4.616 0.079 RESID 37 (N): C 175.770 175.770 174.517 1.253 RESID 37 (N): CA 54.017 54.017 53.634 0.383 RESID 37 (N): CB 40.984 40.984 38.591 2.393 RESID 37 (N): H 8.753 8.753 8.845 -0.091 RESID 38 (M): N 122.627 122.627 126.728 -4.101 RESID 38 (M): HA 4.623 4.623 4.979 -0.355 RESID 38 (M): CA 54.093 54.093 52.257 1.837 RESID 38 (M): CB 38.708 38.708 35.084 3.623 RESID 38 (M): H 8.133 8.133 8.170 -0.037 RESID 39 (P): HA 4.280 4.280 4.804 -0.524 RESID 39 (P): C 175.831 175.831 176.776 -0.945 RESID 39 (P): CA 62.654 62.654 62.062 0.592 RESID 39 (P): CB 32.456 32.456 32.702 -0.246 RESID 40 (E): N 120.437 120.437 119.973 0.464 RESID 40 (E): HA 3.696 3.696 4.369 -0.673 RESID 40 (E): C 177.757 177.757 177.168 0.589 RESID 40 (E): CA 57.800 57.800 56.910 0.890 RESID 40 (E): CB 30.008 30.008 29.214 0.794 RESID 40 (E): H 8.322 8.322 8.602 -0.280 RESID 41 (G): N 112.092 112.092 112.769 -0.677 RESID 41 (G): C 173.935 173.935 174.758 -0.823 RESID 41 (G): CA 44.805 44.805 44.722 0.083 RESID 41 (G): H 9.188 9.188 8.548 0.640 RESID 42 (K): N 120.325 120.325 124.035 -3.710 RESID 42 (K): HA 4.248 4.248 4.324 -0.076 RESID 42 (K): C 175.755 175.755 176.333 -0.578 RESID 42 (K): CA 55.698 55.698 55.911 -0.213 RESID 42 (K): CB 32.851 32.851 32.046 0.805 RESID 42 (K): H 6.967 6.967 7.587 -0.620 RESID 43 (V): N 124.724 124.724 124.948 -0.224 RESID 43 (V): HA 3.977 3.977 3.854 0.123 RESID 43 (V): C 175.770 175.770 176.300 -0.530 RESID 43 (V): CA 63.610 63.610 63.208 0.402 RESID 43 (V): CB 31.982 31.982 31.278 0.704 RESID 43 (V): H 8.572 8.572 8.128 0.444 RESID 44 (M): N 127.278 127.278 126.775 0.503 RESID 44 (M): HA 4.545 4.545 4.830 -0.285 RESID 44 (M): C 173.522 173.522 174.948 -1.426 RESID 44 (M): CA 53.558 53.558 54.607 -1.049 RESID 44 (M): CB 34.351 34.351 35.133 -0.782 RESID 44 (M): H 8.963 8.963 8.534 0.429 RESID 45 (E): N 122.374 122.374 121.656 0.718 RESID 45 (E): HA 5.109 5.109 5.496 -0.387 RESID 45 (E): C 176.320 176.320 176.838 -0.518 RESID 45 (E): CA 54.743 54.743 53.412 1.331 RESID 45 (E): CB 31.982 31.982 33.286 -1.304 RESID 45 (E): H 8.668 8.668 8.556 0.112 RESID 46 (T): N 116.696 116.696 118.087 -1.391 RESID 46 (T): HA 4.757 4.757 4.595 0.162 RESID 46 (T): C 176.657 176.657 176.085 0.572 RESID 46 (T): CA 61.317 61.317 61.940 -0.623 RESID 46 (T): CB 70.203 70.203 69.962 0.241 RESID 46 (T): H 9.083 9.083 8.209 0.874 RESID 47 (R): N 119.546 119.546 120.145 -0.599 RESID 47 (R): HA 4.016 4.016 4.050 -0.034 RESID 47 (R): C 176.519 176.519 177.372 -0.853 RESID 47 (R): CA 59.291 59.291 59.243 0.048 RESID 47 (R): CB 29.692 29.692 29.968 -0.276 RESID 47 (R): H 8.580 8.580 8.331 0.249 RESID 48 (D): N 114.579 114.579 116.099 -1.520 RESID 48 (D): HA 4.709 4.709 4.538 0.171 RESID 48 (D): C 176.519 176.519 177.069 -0.550 RESID 48 (D): CA 53.443 53.443 54.289 -0.847 RESID 48 (D): CB 40.432 40.432 40.874 -0.442 RESID 48 (D): H 7.884 7.884 8.016 -0.132 RESID 49 (G): N 107.958 107.958 108.124 -0.166 RESID 49 (G): C 174.547 174.547 174.077 0.470 RESID 49 (G): CA 45.264 45.264 44.668 0.596 RESID 49 (G): H 7.838 7.838 7.667 0.171 RESID 50 (T): N 118.527 118.527 117.521 1.006 RESID 50 (T): HA 4.100 4.100 4.353 -0.253 RESID 50 (T): C 173.339 173.339 173.522 -0.183 RESID 50 (T): CA 63.381 63.381 62.595 0.786 RESID 50 (T): CB 68.781 68.781 70.136 -1.355 RESID 50 (T): H 7.783 7.783 8.526 -0.743 RESID 51 (K): N 125.284 125.284 128.797 -3.513 RESID 51 (K): HA 5.071 5.071 4.569 0.502 RESID 51 (K): C 176.137 176.137 175.943 0.194 RESID 51 (K): CA 55.087 55.087 55.722 -0.635 RESID 51 (K): CB 33.324 33.324 33.180 0.144 RESID 51 (K): H 8.569 8.569 8.535 0.034 RESID 52 (I): N 123.781 123.781 124.087 -0.306 RESID 52 (I): HA 4.172 4.172 4.378 -0.206 RESID 52 (I): C 174.730 174.730 174.140 0.590 RESID 52 (I): CA 59.559 59.559 59.518 0.041 RESID 52 (I): CB 41.853 41.853 39.876 1.977 RESID 52 (I): H 8.887 8.887 8.172 0.715 RESID 53 (I): N 128.421 128.421 125.019 3.402 RESID 53 (I): HA 4.081 4.081 4.265 -0.184 RESID 53 (I): C 176.412 176.412 175.709 0.703 RESID 53 (I): CA 60.476 60.476 59.177 1.299 RESID 53 (I): CB 37.431 37.431 38.577 -1.146 RESID 53 (I): H 8.567 8.567 8.566 0.001 RESID 54 (M): N 126.582 126.582 127.145 -0.563 RESID 54 (M): HA 4.282 4.282 4.393 -0.111 RESID 54 (M): C 174.547 174.547 176.107 -1.560 RESID 54 (M): CA 56.424 56.424 54.340 2.084 RESID 54 (M): CB 31.587 31.587 31.192 0.395 RESID 54 (M): H 8.886 8.886 8.750 0.136 RESID 55 (K): N 106.838 106.838 125.440 -18.602 RESID 55 (K): HA 4.704 4.704 4.342 0.362 RESID 55 (K): C 175.051 175.051 177.786 -2.735 RESID 55 (K): CA 55.431 55.431 57.566 -2.135 RESID 55 (K): CB 34.193 34.193 32.575 1.618 RESID 55 (K): H 8.559 8.559 7.877 0.682 RESID 56 (G): N 113.486 113.486 107.716 5.770 RESID 56 (G): C 181.029 181.029 173.809 7.220 RESID 56 (G): CA 44.461 44.461 44.236 0.224 RESID 56 (G): H 9.317 9.317 8.356 0.961 RESID 57 (N): N 112.557 112.557 119.576 -7.019 RESID 57 (N): HA 4.730 4.730 4.687 0.043 RESID 57 (N): C 177.023 177.023 176.368 0.655 RESID 57 (N): CA 53.978 53.978 54.185 -0.207 RESID 57 (N): CB 37.273 37.273 38.980 -1.707 RESID 57 (N): H 8.732 8.732 7.787 0.945 RESID 58 (E): N 123.440 123.440 121.767 1.673 RESID 58 (E): HA 4.374 4.374 4.369 0.005 RESID 58 (E): C 176.244 176.244 177.357 -1.113 RESID 58 (E): CA 54.743 54.743 55.140 -0.397 RESID 58 (E): CB 27.797 27.797 27.520 0.277 RESID 58 (E): H 9.124 9.124 8.401 0.723 RESID 59 (I): N 120.912 120.912 118.499 2.413 RESID 59 (I): HA 3.627 3.627 3.840 -0.213 RESID 59 (I): C 177.360 177.360 177.113 0.247 RESID 59 (I): CA 64.833 64.833 64.156 0.677 RESID 59 (I): CB 37.826 37.826 37.573 0.253 RESID 59 (I): H 7.703 7.703 8.238 -0.535 RESID 60 (F): N 119.669 119.669 120.973 -1.304 RESID 60 (F): HA 4.483 4.483 4.134 0.349 RESID 60 (F): C 178.889 178.889 176.684 2.205 RESID 60 (F): CA 60.514 60.514 60.610 -0.096 RESID 60 (F): CB 38.063 38.063 38.924 -0.861 RESID 60 (F): H 7.934 7.934 8.083 -0.149 RESID 61 (R): N 119.587 119.587 119.046 0.541 RESID 61 (R): HA 4.037 4.037 3.903 0.134 RESID 61 (R): C 180.051 180.051 177.962 2.089 RESID 61 (R): CA 58.832 58.832 58.144 0.688 RESID 61 (R): CB 31.597 31.597 29.309 2.288 RESID 61 (R): H 8.133 8.133 8.214 -0.081 RESID 62 (L): N 121.008 121.008 119.726 1.282 RESID 62 (L): CA 57.227 57.227 57.146 0.081 RESID 62 (L): CB 41.236 41.236 42.168 -0.932 RESID 62 (L): H 8.517 8.517 7.886 0.631 RESID 70 (H): C 177.253 177.253 175.911 1.342 RESID 71 (S): N 121.301 121.301 114.453 6.848 RESID 71 (S): C 173.461 173.461 175.606 -2.145 RESID 71 (S): CA 58.259 58.259 57.850 0.409 RESID 71 (S): H 8.652 8.652 7.907 0.745 RESID 72 (E): N 122.601 122.601 125.331 -2.730 RESID 72 (E): C 176.916 176.916 176.953 -0.037 RESID 72 (E): CA 54.781 54.781 57.606 -2.825 RESID 72 (E): CB 30.008 30.008 30.009 -0.001 RESID 72 (E): H 8.705 8.705 8.683 0.022 RESID 73 (G): N 110.370 110.370 108.521 1.849 RESID 73 (G): C 173.736 173.736 173.841 -0.105 RESID 73 (G): CA 45.264 45.264 45.273 -0.008 RESID 73 (G): H 8.441 8.441 7.642 0.799 N HA C CA CB H RESID 3 (M): -3.505 ----- ----- 0.832 ----- 0.332 RESID 4 (S): 6.944 ----- 1.699 0.184 ----- 0.388 RESID 5 (N): -2.588 ----- ----- -1.816 ----- 0.058 RESID 6 (V): 3.367 ----- -0.831 0.046 ----- -0.507 RESID 7 (V): 5.164 0.117 0.652 1.239 0.058 0.007 RESID 8 (K): 0.993 0.024 -1.374 -1.199 2.023 -0.123 RESID 9 (T): -0.286 0.274 0.535 0.416 1.551 0.128 RESID 10 (Y): -1.927 0.181 -0.496 -0.315 1.665 0.913 RESID 11 (D): -2.906 0.142 -0.082 0.178 1.553 -0.035 RESID 12 (L): -2.440 0.540 0.655 -1.968 -1.210 0.450 RESID 13 (Q): -3.742 -0.133 -0.736 -0.064 -0.609 -0.192 RESID 14 (D): -1.732 -0.163 0.584 -0.677 0.246 -0.244 RESID 15 (G): 0.765 ----- -0.288 -0.466 ----- 0.129 RESID 16 (S): -0.529 0.019 -1.480 -0.415 0.348 0.057 RESID 17 (K): -2.625 0.477 0.806 -0.886 2.361 1.270 RESID 18 (V): -7.561 0.121 8.366 -2.926 1.310 0.281 RESID 19 (H): 5.909 -0.135 0.742 0.661 1.151 -0.101 RESID 20 (V): 2.330 -0.158 2.370 1.139 -0.941 1.846 RESID 21 (F): 1.938 0.279 0.643 1.929 1.060 0.887 RESID 22 (K): 1.056 -0.256 -0.584 1.104 0.513 -0.436 RESID 23 (D): -2.337 -0.133 -0.527 -0.934 -0.342 -0.060 RESID 24 (G): 1.754 ----- -0.448 -0.248 ----- 0.861 RESID 25 (K): -3.124 -0.050 -0.433 0.031 0.446 -0.465 RESID 26 (M): -3.179 1.359 -0.733 -0.728 1.976 -0.088 RESID 27 (G): -0.510 ----- 10.511 -0.514 ----- 0.797 RESID 28 (M): -2.188 0.671 -1.888 -2.634 -1.307 -0.173 RESID 29 (E): 1.737 0.095 0.005 -1.279 1.960 0.521 RESID 30 (N): -0.976 -0.096 0.423 -0.056 -0.556 0.300 RESID 31 (K): -4.754 -0.054 -1.059 -0.777 -0.062 -0.234 RESID 32 (F): 1.814 0.244 -0.091 -1.155 0.615 -0.653 RESID 33 (G): 0.356 ----- -0.664 0.020 ----- -0.113 RESID 34 (K): -3.247 0.137 -0.325 -2.477 0.416 -1.087 RESID 35 (S): 0.079 0.126 -0.264 -0.095 -0.065 0.045 RESID 36 (M): -4.741 0.289 -1.804 0.455 2.182 -0.447 RESID 37 (N): -4.217 0.079 1.253 0.383 2.393 -0.091 RESID 38 (M): -4.101 -0.355 ----- 1.837 3.623 -0.037 RESID 39 (P): ----- -0.524 -0.945 0.592 -0.246 ----- RESID 40 (E): 0.464 -0.673 0.589 0.890 0.794 -0.280 RESID 41 (G): -0.677 ----- -0.823 0.083 ----- 0.640 RESID 42 (K): -3.710 -0.076 -0.578 -0.213 0.805 -0.620 RESID 43 (V): -0.224 0.123 -0.530 0.402 0.704 0.444 RESID 44 (M): 0.503 -0.285 -1.426 -1.049 -0.782 0.429 RESID 45 (E): 0.718 -0.387 -0.518 1.331 -1.304 0.112 RESID 46 (T): -1.391 0.162 0.572 -0.623 0.241 0.874 RESID 47 (R): -0.599 -0.034 -0.853 0.048 -0.276 0.249 RESID 48 (D): -1.520 0.171 -0.550 -0.847 -0.442 -0.132 RESID 49 (G): -0.166 ----- 0.470 0.596 ----- 0.171 RESID 50 (T): 1.006 -0.253 -0.183 0.786 -1.355 -0.743 RESID 51 (K): -3.513 0.502 0.194 -0.635 0.144 0.034 RESID 52 (I): -0.306 -0.206 0.590 0.041 1.977 0.715 RESID 53 (I): 3.402 -0.184 0.703 1.299 -1.146 0.001 RESID 54 (M): -0.563 -0.111 -1.560 2.084 0.395 0.136 RESID 55 (K): -18.602 0.362 -2.735 -2.135 1.618 0.682 RESID 56 (G): 5.770 ----- 7.220 0.224 ----- 0.961 RESID 57 (N): -7.019 0.043 0.655 -0.207 -1.707 0.945 RESID 58 (E): 1.673 0.005 -1.113 -0.397 0.277 0.723 RESID 59 (I): 2.413 -0.213 0.247 0.677 0.253 -0.535 RESID 60 (F): -1.304 0.349 2.205 -0.096 -0.861 -0.149 RESID 61 (R): 0.541 0.134 2.089 0.688 2.288 -0.081 RESID 62 (L): 1.282 ----- ----- 0.081 -0.932 0.631 RESID 70 (H): ----- ----- 1.342 ----- ----- ----- RESID 71 (S): 6.848 ----- -2.145 0.409 ----- 0.745 RESID 72 (E): -2.730 ----- -0.037 -2.825 -0.001 0.022 RESID 73 (G): 1.849 ----- -0.105 -0.008 ----- 0.799 DATA CS_STAT_INFO N RMS: 3.918 ppm Count: 63 Average Difference: 0.813 +/- 3.863 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 64 Average Difference: -0.087 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 2.222 ppm Count: 60 Average Difference: -0.299 +/- 2.221 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 64 Average Difference: 0.141 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 50 Average Difference: -0.456 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 63 Average Difference: -0.179 +/- 0.534 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 119.155 -1.865 RESID 2 (D): CA 55.038 55.038 55.167 -0.129 RESID 2 (D): H 8.582 8.582 8.259 0.323 RESID 3 (M): N 117.021 117.021 118.183 -1.162 RESID 3 (M): CA 58.045 58.045 57.241 0.804 RESID 3 (M): H 8.539 8.539 8.443 0.096 RESID 4 (S): N 121.274 121.274 111.815 9.459 RESID 4 (S): C 176.458 176.458 174.527 1.931 RESID 4 (S): CA 59.826 59.826 59.556 0.270 RESID 4 (S): H 8.699 8.699 8.109 0.590 RESID 5 (N): N 115.377 115.377 120.050 -4.673 RESID 5 (N): CA 53.214 53.214 53.500 -0.286 RESID 5 (N): H 8.125 8.125 7.349 0.776 RESID 6 (V): N 121.274 121.274 124.952 -3.678 RESID 6 (V): C 175.755 175.755 176.329 -0.574 RESID 6 (V): CA 63.534 63.534 62.965 0.569 RESID 6 (V): H 7.572 7.572 8.387 -0.815 RESID 7 (V): N 125.259 125.259 124.537 0.722 RESID 7 (V): HA 4.296 4.296 4.134 0.162 RESID 7 (V): C 175.602 175.602 175.722 -0.120 RESID 7 (V): CA 63.725 63.725 61.128 2.597 RESID 7 (V): CB 32.784 32.784 32.723 0.061 RESID 7 (V): H 8.572 8.572 8.005 0.567 RESID 8 (K): N 121.875 121.875 118.308 3.567 RESID 8 (K): HA 4.338 4.338 4.361 -0.023 RESID 8 (K): C 172.743 172.743 174.178 -1.435 RESID 8 (K): CA 55.507 55.507 56.233 -0.726 RESID 8 (K): CB 36.176 36.176 34.867 1.309 RESID 8 (K): H 7.437 7.437 8.286 -0.849 RESID 9 (T): N 121.187 121.187 120.843 0.344 RESID 9 (T): HA 5.106 5.106 4.924 0.182 RESID 9 (T): C 173.660 173.660 173.044 0.616 RESID 9 (T): CA 61.928 61.928 61.545 0.383 RESID 9 (T): CB 71.703 71.703 70.114 1.589 RESID 9 (T): H 8.041 8.041 7.890 0.151 RESID 10 (Y): N 123.795 123.795 126.121 -2.326 RESID 10 (Y): HA 4.786 4.786 4.675 0.111 RESID 10 (Y): C 174.684 174.684 174.923 -0.239 RESID 10 (Y): CA 56.348 56.348 56.074 0.274 RESID 10 (Y): CB 40.274 40.274 39.306 0.968 RESID 10 (Y): H 9.078 9.078 7.997 1.081 RESID 11 (D): N 123.002 123.002 126.042 -3.040 RESID 11 (D): HA 4.755 4.755 4.648 0.107 RESID 11 (D): C 176.137 176.137 175.515 0.622 RESID 11 (D): CA 54.666 54.666 55.105 -0.439 RESID 11 (D): CB 41.695 41.695 40.663 1.032 RESID 11 (D): H 8.814 8.814 8.995 -0.181 RESID 12 (L): N 121.896 121.896 123.804 -1.908 RESID 12 (L): HA 4.807 4.807 4.348 0.459 RESID 12 (L): C 179.072 179.072 178.600 0.472 RESID 12 (L): CA 53.940 53.940 55.709 -1.769 RESID 12 (L): CB 40.984 40.984 42.701 -1.717 RESID 12 (L): H 8.606 8.606 7.987 0.619 RESID 13 (Q): N 119.615 119.615 120.869 -1.254 RESID 13 (Q): HA 3.977 3.977 4.225 -0.248 RESID 13 (Q): C 175.923 175.923 176.548 -0.625 RESID 13 (Q): CA 58.488 58.488 57.926 0.562 RESID 13 (Q): CB 28.270 28.270 28.708 -0.438 RESID 13 (Q): H 8.360 8.360 8.518 -0.158 RESID 14 (D): N 115.289 115.289 117.600 -2.311 RESID 14 (D): HA 4.487 4.487 4.734 -0.247 RESID 14 (D): C 177.161 177.161 176.946 0.215 RESID 14 (D): CA 53.405 53.405 53.842 -0.437 RESID 14 (D): CB 39.879 39.879 40.146 -0.267 RESID 14 (D): H 7.843 7.843 8.304 -0.461 RESID 15 (G): N 107.917 107.917 107.247 0.670 RESID 15 (G): C 174.333 174.333 174.250 0.083 RESID 15 (G): CA 45.188 45.188 45.524 -0.336 RESID 15 (G): H 7.799 7.799 7.667 0.132 RESID 16 (S): N 116.054 116.054 115.054 1.000 RESID 16 (S): HA 4.405 4.405 4.359 0.046 RESID 16 (S): C 172.146 172.146 173.525 -1.379 RESID 16 (S): CA 58.450 58.450 58.272 0.179 RESID 16 (S): CB 64.517 64.517 64.587 -0.070 RESID 16 (S): H 7.927 7.927 7.753 0.174 RESID 17 (K): N 117.434 117.434 120.372 -2.938 RESID 17 (K): HA 5.183 5.183 5.186 -0.003 RESID 17 (K): C 175.724 175.724 175.892 -0.168 RESID 17 (K): CA 55.049 55.049 55.550 -0.501 RESID 17 (K): CB 37.668 37.668 36.386 1.282 RESID 17 (K): H 9.127 9.127 7.787 1.340 RESID 18 (V): N 117.543 117.543 123.207 -5.664 RESID 18 (V): HA 5.015 5.015 4.715 0.300 RESID 18 (V): C 183.445 183.445 175.114 8.331 RESID 18 (V): CA 58.679 58.679 61.642 -2.963 RESID 18 (V): CB 34.509 34.509 33.161 1.348 RESID 18 (V): H 8.580 8.580 8.204 0.376 RESID 19 (H): N 128.371 128.371 122.155 6.216 RESID 19 (H): HA 5.006 5.006 4.959 0.047 RESID 19 (H): C 174.302 174.302 173.259 1.043 RESID 19 (H): CA 54.590 54.590 54.452 0.138 RESID 19 (H): CB 33.087 33.087 32.265 0.822 RESID 19 (H): H 8.901 8.901 8.608 0.293 RESID 20 (V): N 123.150 123.150 122.637 0.513 RESID 20 (V): HA 4.446 4.446 4.515 -0.069 RESID 20 (V): C 176.045 176.045 173.380 2.665 RESID 20 (V): CA 61.508 61.508 60.412 1.096 RESID 20 (V): CB 32.614 32.614 33.538 -0.924 RESID 20 (V): H 9.351 9.351 7.760 1.591 RESID 21 (F): N 124.942 124.942 122.301 2.641 RESID 21 (F): HA 4.886 4.886 4.678 0.208 RESID 21 (F): C 178.613 178.613 177.583 1.030 RESID 21 (F): CA 58.718 58.718 57.127 1.591 RESID 21 (F): CB 40.669 40.669 40.386 0.283 RESID 21 (F): H 9.324 9.324 8.627 0.697 RESID 22 (K): N 122.104 122.104 119.823 2.281 RESID 22 (K): HA 3.939 3.939 4.175 -0.236 RESID 22 (K): C 175.969 175.969 176.814 -0.845 RESID 22 (K): CA 59.864 59.864 58.743 1.121 RESID 22 (K): CB 32.614 32.614 32.178 0.436 RESID 22 (K): H 8.411 8.411 8.799 -0.388 RESID 23 (D): N 114.797 114.797 118.007 -3.210 RESID 23 (D): HA 4.489 4.489 4.605 -0.116 RESID 23 (D): C 176.794 176.794 176.837 -0.043 RESID 23 (D): CA 53.405 53.405 53.657 -0.252 RESID 23 (D): CB 39.642 39.642 40.428 -0.786 RESID 23 (D): H 8.006 8.006 7.886 0.120 RESID 24 (G): N 109.105 109.105 107.636 1.469 RESID 24 (G): C 173.844 173.844 174.309 -0.465 RESID 24 (G): CA 44.996 44.996 45.369 -0.373 RESID 24 (G): H 8.346 8.346 7.510 0.836 RESID 25 (K): N 117.557 117.557 120.174 -2.617 RESID 25 (K): HA 4.354 4.354 4.295 0.059 RESID 25 (K): C 175.862 175.862 176.577 -0.715 RESID 25 (K): CA 56.178 56.178 56.555 -0.377 RESID 25 (K): CB 33.640 33.640 33.080 0.560 RESID 25 (K): H 7.584 7.584 7.740 -0.156 RESID 26 (M): N 116.628 116.628 120.126 -3.498 RESID 26 (M): HA 5.995 5.995 4.514 1.481 RESID 26 (M): C 175.724 175.724 176.451 -0.727 RESID 26 (M): CA 55.469 55.469 56.760 -1.290 RESID 26 (M): CB 36.562 36.562 34.725 1.837 RESID 26 (M): H 8.599 8.599 8.785 -0.186 RESID 27 (G): N 104.570 104.570 105.811 -1.241 RESID 27 (G): C 183.552 183.552 172.839 10.713 RESID 27 (G): CA 44.461 44.461 45.114 -0.653 RESID 27 (G): H 9.063 9.063 8.314 0.749 RESID 28 (M): N 119.860 119.860 125.362 -5.502 RESID 28 (M): HA 5.302 5.302 4.629 0.673 RESID 28 (M): C 173.431 173.431 174.253 -0.822 RESID 28 (M): CA 52.106 52.106 54.254 -2.148 RESID 28 (M): CB 31.508 31.508 32.611 -1.103 RESID 28 (M): H 8.751 8.751 9.087 -0.336 RESID 29 (E): N 123.440 123.440 127.168 -3.728 RESID 29 (E): HA 5.007 5.007 4.830 0.177 RESID 29 (E): C 175.479 175.479 175.907 -0.428 RESID 29 (E): CA 54.099 54.099 54.463 -0.364 RESID 29 (E): CB 34.430 34.430 31.165 3.265 RESID 29 (E): H 8.904 8.904 8.053 0.851 RESID 30 (N): N 123.219 123.219 125.231 -2.012 RESID 30 (N): HA 4.623 4.623 4.715 -0.092 RESID 30 (N): C 176.886 176.886 176.335 0.551 RESID 30 (N): CA 51.418 51.418 53.425 -2.007 RESID 30 (N): CB 39.168 39.168 39.683 -0.515 RESID 30 (N): H 9.339 9.339 8.438 0.901 RESID 31 (K): N 116.491 116.491 118.998 -2.507 RESID 31 (K): HA 3.942 3.942 4.171 -0.229 RESID 31 (K): C 175.663 175.663 176.776 -1.113 RESID 31 (K): CA 58.106 58.106 58.349 -0.243 RESID 31 (K): CB 31.429 31.429 31.942 -0.513 RESID 31 (K): H 8.512 8.512 8.664 -0.151 RESID 32 (F): N 117.885 117.885 119.271 -1.386 RESID 32 (F): HA 4.755 4.755 4.483 0.272 RESID 32 (F): C 176.060 176.060 175.543 0.517 RESID 32 (F): CA 56.577 56.577 57.508 -0.931 RESID 32 (F): CB 38.852 38.852 38.365 0.487 RESID 32 (F): H 7.507 7.507 7.770 -0.263 RESID 33 (G): N 108.245 108.245 107.166 1.079 RESID 33 (G): C 173.828 173.828 174.109 -0.281 RESID 33 (G): CA 45.646 45.646 45.493 0.153 RESID 33 (G): H 8.062 8.062 7.616 0.446 RESID 34 (K): N 117.724 117.724 118.531 -0.807 RESID 34 (K): HA 4.642 4.642 4.737 -0.095 RESID 34 (K): C 175.862 175.862 174.996 0.866 RESID 34 (K): CA 53.061 53.061 54.109 -1.048 RESID 34 (K): CB 34.193 34.193 36.931 -2.738 RESID 34 (K): H 7.561 7.561 7.492 0.069 RESID 35 (S): N 117.079 117.079 117.475 -0.396 RESID 35 (S): HA 5.001 5.001 4.792 0.209 RESID 35 (S): C 174.210 174.210 174.129 0.081 RESID 35 (S): CA 57.953 57.953 58.596 -0.643 RESID 35 (S): CB 64.043 64.043 63.921 0.122 RESID 35 (S): H 8.588 8.588 8.631 -0.043 RESID 36 (M): N 117.966 117.966 125.447 -7.481 RESID 36 (M): HA 4.765 4.765 4.634 0.131 RESID 36 (M): C 173.461 173.461 174.526 -1.065 RESID 36 (M): CA 54.055 54.055 53.073 0.982 RESID 36 (M): CB 36.009 36.009 32.970 3.039 RESID 36 (M): H 8.044 8.044 8.242 -0.198 RESID 37 (N): N 122.101 122.101 125.825 -3.724 RESID 37 (N): HA 4.695 4.695 4.615 0.080 RESID 37 (N): C 175.770 175.770 174.529 1.241 RESID 37 (N): CA 54.017 54.017 53.602 0.414 RESID 37 (N): CB 40.984 40.984 38.974 2.010 RESID 37 (N): H 8.753 8.753 8.726 0.027 RESID 38 (M): N 122.627 122.627 127.526 -4.899 RESID 38 (M): HA 4.623 4.623 4.910 -0.287 RESID 38 (M): CA 54.093 54.093 52.432 1.661 RESID 38 (M): CB 38.708 38.708 34.450 4.258 RESID 38 (M): H 8.133 8.133 8.090 0.043 RESID 39 (P): HA 4.280 4.280 4.203 0.077 RESID 39 (P): C 175.831 175.831 176.365 -0.534 RESID 39 (P): CA 62.654 62.654 63.249 -0.595 RESID 39 (P): CB 32.456 32.456 32.246 0.210 RESID 40 (E): N 120.437 120.437 123.985 -3.548 RESID 40 (E): HA 3.696 3.696 4.216 -0.520 RESID 40 (E): C 177.757 177.757 176.864 0.893 RESID 40 (E): CA 57.800 57.800 56.619 1.181 RESID 40 (E): CB 30.008 30.008 28.605 1.403 RESID 40 (E): H 8.322 8.322 8.735 -0.413 RESID 41 (G): N 112.092 112.092 112.863 -0.771 RESID 41 (G): C 173.935 173.935 174.318 -0.383 RESID 41 (G): CA 44.805 44.805 45.001 -0.196 RESID 41 (G): H 9.188 9.188 8.381 0.807 RESID 42 (K): N 120.325 120.325 123.003 -2.678 RESID 42 (K): HA 4.248 4.248 4.235 0.013 RESID 42 (K): C 175.755 175.755 176.287 -0.532 RESID 42 (K): CA 55.698 55.698 56.844 -1.146 RESID 42 (K): CB 32.851 32.851 33.323 -0.472 RESID 42 (K): H 6.967 6.967 7.742 -0.775 RESID 43 (V): N 124.724 124.724 126.164 -1.440 RESID 43 (V): HA 3.977 3.977 3.947 0.030 RESID 43 (V): C 175.770 175.770 175.592 0.178 RESID 43 (V): CA 63.610 63.610 62.652 0.958 RESID 43 (V): CB 31.982 31.982 31.770 0.212 RESID 43 (V): H 8.572 8.572 8.311 0.261 RESID 44 (M): N 127.278 127.278 127.851 -0.573 RESID 44 (M): HA 4.545 4.545 4.762 -0.217 RESID 44 (M): C 173.522 173.522 174.885 -1.363 RESID 44 (M): CA 53.558 53.558 54.761 -1.204 RESID 44 (M): CB 34.351 34.351 34.692 -0.341 RESID 44 (M): H 8.963 8.963 8.718 0.245 RESID 45 (E): N 122.374 122.374 124.376 -2.002 RESID 45 (E): HA 5.109 5.109 5.146 -0.037 RESID 45 (E): C 176.320 176.320 176.807 -0.487 RESID 45 (E): CA 54.743 54.743 53.661 1.082 RESID 45 (E): CB 31.982 31.982 32.663 -0.681 RESID 45 (E): H 8.668 8.668 8.794 -0.126 RESID 46 (T): N 116.696 116.696 118.333 -1.637 RESID 46 (T): HA 4.757 4.757 4.832 -0.075 RESID 46 (T): C 176.657 176.657 175.937 0.720 RESID 46 (T): CA 61.317 61.317 61.408 -0.091 RESID 46 (T): CB 70.203 70.203 70.642 -0.439 RESID 46 (T): H 9.083 9.083 8.386 0.697 RESID 47 (R): N 119.546 119.546 119.511 0.035 RESID 47 (R): HA 4.016 4.016 4.294 -0.278 RESID 47 (R): C 176.519 176.519 177.797 -1.278 RESID 47 (R): CA 59.291 59.291 58.897 0.394 RESID 47 (R): CB 29.692 29.692 30.086 -0.394 RESID 47 (R): H 8.580 8.580 8.179 0.401 RESID 48 (D): N 114.579 114.579 115.048 -0.469 RESID 48 (D): HA 4.709 4.709 4.624 0.085 RESID 48 (D): C 176.519 176.519 177.054 -0.535 RESID 48 (D): CA 53.443 53.443 54.185 -0.742 RESID 48 (D): CB 40.432 40.432 40.178 0.254 RESID 48 (D): H 7.884 7.884 8.358 -0.474 RESID 49 (G): N 107.958 107.958 108.461 -0.503 RESID 49 (G): C 174.547 174.547 174.488 0.059 RESID 49 (G): CA 45.264 45.264 45.176 0.088 RESID 49 (G): H 7.838 7.838 7.544 0.294 RESID 50 (T): N 118.527 118.527 117.939 0.588 RESID 50 (T): HA 4.100 4.100 4.271 -0.171 RESID 50 (T): C 173.339 173.339 173.690 -0.351 RESID 50 (T): CA 63.381 63.381 62.419 0.962 RESID 50 (T): CB 68.781 68.781 69.457 -0.676 RESID 50 (T): H 7.783 7.783 8.309 -0.526 RESID 51 (K): N 125.284 125.284 130.416 -5.132 RESID 51 (K): HA 5.071 5.071 4.536 0.535 RESID 51 (K): C 176.137 176.137 176.019 0.118 RESID 51 (K): CA 55.087 55.087 56.308 -1.221 RESID 51 (K): CB 33.324 33.324 32.636 0.688 RESID 51 (K): H 8.569 8.569 8.650 -0.081 RESID 52 (I): N 123.781 123.781 124.689 -0.908 RESID 52 (I): HA 4.172 4.172 4.475 -0.303 RESID 52 (I): C 174.730 174.730 174.627 0.103 RESID 52 (I): CA 59.559 59.559 59.558 0.001 RESID 52 (I): CB 41.853 41.853 39.918 1.935 RESID 52 (I): H 8.887 8.887 9.095 -0.208 RESID 53 (I): N 128.421 128.421 125.372 3.049 RESID 53 (I): HA 4.081 4.081 4.516 -0.435 RESID 53 (I): C 176.412 176.412 176.431 -0.019 RESID 53 (I): CA 60.476 60.476 58.839 1.637 RESID 53 (I): CB 37.431 37.431 38.666 -1.235 RESID 53 (I): H 8.567 8.567 8.696 -0.129 RESID 54 (M): N 126.582 126.582 127.840 -1.258 RESID 54 (M): HA 4.282 4.282 4.356 -0.074 RESID 54 (M): C 174.547 174.547 175.619 -1.072 RESID 54 (M): CA 56.424 56.424 54.462 1.962 RESID 54 (M): CB 31.587 31.587 31.029 0.558 RESID 54 (M): H 8.886 8.886 8.292 0.594 RESID 55 (K): N 106.838 106.838 125.718 -18.880 RESID 55 (K): HA 4.704 4.704 4.274 0.430 RESID 55 (K): C 175.051 175.051 178.483 -3.432 RESID 55 (K): CA 55.431 55.431 57.729 -2.298 RESID 55 (K): CB 34.193 34.193 32.330 1.863 RESID 55 (K): H 8.559 8.559 8.054 0.505 RESID 56 (G): N 113.486 113.486 107.987 5.499 RESID 56 (G): C 181.029 181.029 173.928 7.101 RESID 56 (G): CA 44.461 44.461 44.524 -0.063 RESID 56 (G): H 9.317 9.317 8.539 0.778 RESID 57 (N): N 112.557 112.557 118.826 -6.269 RESID 57 (N): HA 4.730 4.730 4.595 0.135 RESID 57 (N): C 177.023 177.023 176.316 0.707 RESID 57 (N): CA 53.978 53.978 54.136 -0.158 RESID 57 (N): CB 37.273 37.273 38.852 -1.579 RESID 57 (N): H 8.732 8.732 8.178 0.554 RESID 58 (E): N 123.440 123.440 121.121 2.319 RESID 58 (E): HA 4.374 4.374 4.412 -0.038 RESID 58 (E): C 176.244 176.244 177.085 -0.841 RESID 58 (E): CA 54.743 54.743 54.881 -0.138 RESID 58 (E): CB 27.797 27.797 27.592 0.205 RESID 58 (E): H 9.124 9.124 8.403 0.721 RESID 59 (I): N 120.912 120.912 118.347 2.565 RESID 59 (I): HA 3.627 3.627 3.810 -0.183 RESID 59 (I): C 177.360 177.360 176.884 0.476 RESID 59 (I): CA 64.833 64.833 63.912 0.921 RESID 59 (I): CB 37.826 37.826 37.550 0.276 RESID 59 (I): H 7.703 7.703 7.651 0.052 RESID 60 (F): N 119.669 119.669 121.745 -2.076 RESID 60 (F): HA 4.483 4.483 4.036 0.447 RESID 60 (F): C 178.889 178.889 176.574 2.315 RESID 60 (F): CA 60.514 60.514 61.148 -0.634 RESID 60 (F): CB 38.063 38.063 39.027 -0.964 RESID 60 (F): H 7.934 7.934 7.881 0.053 RESID 61 (R): N 119.587 119.587 119.489 0.098 RESID 61 (R): HA 4.037 4.037 3.964 0.073 RESID 61 (R): C 180.051 180.051 177.885 2.166 RESID 61 (R): CA 58.832 58.832 59.169 -0.337 RESID 61 (R): CB 31.597 31.597 29.604 1.993 RESID 61 (R): H 8.133 8.133 8.253 -0.120 RESID 62 (L): N 121.008 121.008 121.102 -0.094 RESID 62 (L): CA 57.227 57.227 57.886 -0.659 RESID 62 (L): CB 41.236 41.236 42.123 -0.887 RESID 62 (L): H 8.517 8.517 7.938 0.579 RESID 70 (H): C 177.253 177.253 175.383 1.870 RESID 71 (S): N 121.301 121.301 116.152 5.149 RESID 71 (S): C 173.461 173.461 173.327 0.134 RESID 71 (S): CA 58.259 58.259 59.481 -1.222 RESID 71 (S): H 8.652 8.652 8.267 0.385 RESID 72 (E): N 122.601 122.601 121.761 0.840 RESID 72 (E): C 176.916 176.916 175.729 1.187 RESID 72 (E): CA 54.781 54.781 56.032 -1.251 RESID 72 (E): CB 30.008 30.008 30.371 -0.363 RESID 72 (E): H 8.705 8.705 8.133 0.572 RESID 73 (G): N 110.370 110.370 109.341 1.029 RESID 73 (G): C 173.736 173.736 174.417 -0.681 RESID 73 (G): CA 45.264 45.264 44.959 0.305 RESID 73 (G): H 8.441 8.441 8.318 0.123 N HA C CA CB H RESID 3 (M): -1.162 ----- ----- 0.804 ----- 0.096 RESID 4 (S): 9.459 ----- 1.931 0.270 ----- 0.590 RESID 5 (N): -4.673 ----- ----- -0.286 ----- 0.776 RESID 6 (V): -3.678 ----- -0.574 0.569 ----- -0.815 RESID 7 (V): 0.722 0.162 -0.120 2.597 0.061 0.567 RESID 8 (K): 3.567 -0.023 -1.435 -0.726 1.309 -0.849 RESID 9 (T): 0.344 0.182 0.616 0.383 1.589 0.151 RESID 10 (Y): -2.326 0.111 -0.239 0.274 0.968 1.081 RESID 11 (D): -3.040 0.107 0.622 -0.439 1.032 -0.181 RESID 12 (L): -1.908 0.459 0.472 -1.769 -1.717 0.619 RESID 13 (Q): -1.254 -0.248 -0.625 0.562 -0.438 -0.158 RESID 14 (D): -2.311 -0.247 0.215 -0.437 -0.267 -0.461 RESID 15 (G): 0.670 ----- 0.083 -0.336 ----- 0.132 RESID 16 (S): 1.000 0.046 -1.379 0.179 -0.070 0.174 RESID 17 (K): -2.938 -0.003 -0.168 -0.501 1.282 1.340 RESID 18 (V): -5.664 0.300 8.331 -2.963 1.348 0.376 RESID 19 (H): 6.216 0.047 1.043 0.138 0.822 0.293 RESID 20 (V): 0.513 -0.069 2.665 1.096 -0.924 1.591 RESID 21 (F): 2.641 0.208 1.030 1.591 0.283 0.697 RESID 22 (K): 2.281 -0.236 -0.845 1.121 0.436 -0.388 RESID 23 (D): -3.210 -0.116 -0.043 -0.252 -0.786 0.120 RESID 24 (G): 1.469 ----- -0.465 -0.373 ----- 0.836 RESID 25 (K): -2.617 0.059 -0.715 -0.377 0.560 -0.156 RESID 26 (M): -3.498 1.481 -0.727 -1.290 1.837 -0.186 RESID 27 (G): -1.241 ----- 10.713 -0.653 ----- 0.749 RESID 28 (M): -5.502 0.673 -0.822 -2.148 -1.103 -0.336 RESID 29 (E): -3.728 0.177 -0.428 -0.364 3.265 0.851 RESID 30 (N): -2.012 -0.092 0.551 -2.007 -0.515 0.901 RESID 31 (K): -2.507 -0.229 -1.113 -0.243 -0.513 -0.151 RESID 32 (F): -1.386 0.272 0.517 -0.931 0.487 -0.263 RESID 33 (G): 1.079 ----- -0.281 0.153 ----- 0.446 RESID 34 (K): -0.807 -0.095 0.866 -1.048 -2.738 0.069 RESID 35 (S): -0.396 0.209 0.081 -0.643 0.122 -0.043 RESID 36 (M): -7.481 0.131 -1.065 0.982 3.039 -0.198 RESID 37 (N): -3.724 0.080 1.241 0.414 2.010 0.027 RESID 38 (M): -4.899 -0.287 ----- 1.661 4.258 0.043 RESID 39 (P): ----- 0.077 -0.534 -0.595 0.210 ----- RESID 40 (E): -3.548 -0.520 0.893 1.181 1.403 -0.413 RESID 41 (G): -0.771 ----- -0.383 -0.196 ----- 0.807 RESID 42 (K): -2.678 0.013 -0.532 -1.146 -0.472 -0.775 RESID 43 (V): -1.440 0.030 0.178 0.958 0.212 0.261 RESID 44 (M): -0.573 -0.217 -1.363 -1.204 -0.341 0.245 RESID 45 (E): -2.002 -0.037 -0.487 1.082 -0.681 -0.126 RESID 46 (T): -1.637 -0.075 0.720 -0.091 -0.439 0.697 RESID 47 (R): 0.035 -0.278 -1.278 0.394 -0.394 0.401 RESID 48 (D): -0.469 0.085 -0.535 -0.742 0.254 -0.474 RESID 49 (G): -0.503 ----- 0.059 0.088 ----- 0.294 RESID 50 (T): 0.588 -0.171 -0.351 0.962 -0.676 -0.526 RESID 51 (K): -5.132 0.535 0.118 -1.221 0.688 -0.081 RESID 52 (I): -0.908 -0.303 0.103 0.001 1.935 -0.208 RESID 53 (I): 3.049 -0.435 -0.019 1.637 -1.235 -0.129 RESID 54 (M): -1.258 -0.074 -1.072 1.962 0.558 0.594 RESID 55 (K): -18.880 0.430 -3.432 -2.298 1.863 0.505 RESID 56 (G): 5.499 ----- 7.101 -0.063 ----- 0.778 RESID 57 (N): -6.269 0.135 0.707 -0.158 -1.579 0.554 RESID 58 (E): 2.319 -0.038 -0.841 -0.138 0.205 0.721 RESID 59 (I): 2.565 -0.183 0.476 0.921 0.276 0.052 RESID 60 (F): -2.076 0.447 2.315 -0.634 -0.964 0.053 RESID 61 (R): 0.098 0.073 2.166 -0.337 1.993 -0.120 RESID 62 (L): -0.094 ----- ----- -0.659 -0.887 0.579 RESID 70 (H): ----- ----- 1.870 ----- ----- ----- RESID 71 (S): 5.149 ----- 0.134 -1.222 ----- 0.385 RESID 72 (E): 0.840 ----- 1.187 -1.251 -0.363 0.572 RESID 73 (G): 1.029 ----- -0.681 0.305 ----- 0.123 DATA CS_STAT_INFO N RMS: 3.955 ppm Count: 63 Average Difference: 1.126 +/- 3.822 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 64 Average Difference: -0.086 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 2.227 ppm Count: 60 Average Difference: -0.441 +/- 2.201 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 64 Average Difference: 0.119 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 50 Average Difference: -0.344 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 63 Average Difference: -0.213 +/- 0.509 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 119.911 -2.621 RESID 2 (D): CA 55.038 55.038 53.902 1.136 RESID 2 (D): H 8.582 8.582 8.142 0.440 RESID 3 (M): N 117.021 117.021 120.268 -3.247 RESID 3 (M): CA 58.045 58.045 57.299 0.746 RESID 3 (M): H 8.539 8.539 7.927 0.612 RESID 4 (S): N 121.274 121.274 112.864 8.410 RESID 4 (S): C 176.458 176.458 173.714 2.744 RESID 4 (S): CA 59.826 59.826 58.099 1.727 RESID 4 (S): H 8.699 8.699 8.117 0.582 RESID 5 (N): N 115.377 115.377 117.039 -1.662 RESID 5 (N): CA 53.214 53.214 53.592 -0.378 RESID 5 (N): H 8.125 8.125 7.545 0.580 RESID 6 (V): N 121.274 121.274 115.208 6.066 RESID 6 (V): C 175.755 175.755 175.714 0.041 RESID 6 (V): CA 63.534 63.534 63.137 0.397 RESID 6 (V): H 7.572 7.572 8.232 -0.660 RESID 7 (V): N 125.259 125.259 123.632 1.627 RESID 7 (V): HA 4.296 4.296 4.227 0.069 RESID 7 (V): C 175.602 175.602 174.792 0.810 RESID 7 (V): CA 63.725 63.725 61.650 2.075 RESID 7 (V): CB 32.784 32.784 32.343 0.441 RESID 7 (V): H 8.572 8.572 8.153 0.419 RESID 8 (K): N 121.875 121.875 128.720 -6.845 RESID 8 (K): HA 4.338 4.338 4.535 -0.197 RESID 8 (K): C 172.743 172.743 174.978 -2.235 RESID 8 (K): CA 55.507 55.507 55.615 -0.108 RESID 8 (K): CB 36.176 36.176 33.864 2.312 RESID 8 (K): H 7.437 7.437 8.487 -1.050 RESID 9 (T): N 121.187 121.187 119.557 1.630 RESID 9 (T): HA 5.106 5.106 5.077 0.029 RESID 9 (T): C 173.660 173.660 173.398 0.262 RESID 9 (T): CA 61.928 61.928 61.511 0.417 RESID 9 (T): CB 71.703 71.703 71.920 -0.217 RESID 9 (T): H 8.041 8.041 8.050 -0.009 RESID 10 (Y): N 123.795 123.795 122.544 1.251 RESID 10 (Y): HA 4.786 4.786 4.668 0.118 RESID 10 (Y): C 174.684 174.684 174.624 0.060 RESID 10 (Y): CA 56.348 56.348 57.197 -0.849 RESID 10 (Y): CB 40.274 40.274 41.111 -0.837 RESID 10 (Y): H 9.078 9.078 8.252 0.826 RESID 11 (D): N 123.002 123.002 125.935 -2.933 RESID 11 (D): HA 4.755 4.755 4.507 0.248 RESID 11 (D): C 176.137 176.137 175.606 0.531 RESID 11 (D): CA 54.666 54.666 55.666 -1.000 RESID 11 (D): CB 41.695 41.695 40.422 1.273 RESID 11 (D): H 8.814 8.814 8.742 0.072 RESID 12 (L): N 121.896 121.896 123.301 -1.405 RESID 12 (L): HA 4.807 4.807 4.325 0.482 RESID 12 (L): C 179.072 179.072 178.566 0.506 RESID 12 (L): CA 53.940 53.940 55.168 -1.228 RESID 12 (L): CB 40.984 40.984 43.020 -2.037 RESID 12 (L): H 8.606 8.606 8.089 0.517 RESID 13 (Q): N 119.615 119.615 121.518 -1.903 RESID 13 (Q): HA 3.977 3.977 4.216 -0.239 RESID 13 (Q): C 175.923 175.923 176.422 -0.499 RESID 13 (Q): CA 58.488 58.488 58.100 0.388 RESID 13 (Q): CB 28.270 28.270 28.640 -0.370 RESID 13 (Q): H 8.360 8.360 8.575 -0.215 RESID 14 (D): N 115.289 115.289 118.982 -3.693 RESID 14 (D): HA 4.487 4.487 4.690 -0.203 RESID 14 (D): C 177.161 177.161 176.766 0.395 RESID 14 (D): CA 53.405 53.405 53.950 -0.545 RESID 14 (D): CB 39.879 39.879 40.238 -0.359 RESID 14 (D): H 7.843 7.843 8.391 -0.548 RESID 15 (G): N 107.917 107.917 107.411 0.506 RESID 15 (G): C 174.333 174.333 174.054 0.279 RESID 15 (G): CA 45.188 45.188 45.622 -0.434 RESID 15 (G): H 7.799 7.799 7.837 -0.038 RESID 16 (S): N 116.054 116.054 115.570 0.484 RESID 16 (S): HA 4.405 4.405 4.489 -0.084 RESID 16 (S): C 172.146 172.146 173.517 -1.371 RESID 16 (S): CA 58.450 58.450 58.092 0.358 RESID 16 (S): CB 64.517 64.517 64.784 -0.267 RESID 16 (S): H 7.927 7.927 7.720 0.207 RESID 17 (K): N 117.434 117.434 119.170 -1.736 RESID 17 (K): HA 5.183 5.183 5.122 0.061 RESID 17 (K): C 175.724 175.724 176.032 -0.308 RESID 17 (K): CA 55.049 55.049 55.434 -0.385 RESID 17 (K): CB 37.668 37.668 36.208 1.460 RESID 17 (K): H 9.127 9.127 8.223 0.904 RESID 18 (V): N 117.543 117.543 123.753 -6.210 RESID 18 (V): HA 5.015 5.015 4.746 0.269 RESID 18 (V): C 183.445 183.445 175.828 7.617 RESID 18 (V): CA 58.679 58.679 60.946 -2.267 RESID 18 (V): CB 34.509 34.509 32.731 1.778 RESID 18 (V): H 8.580 8.580 8.354 0.226 RESID 19 (H): N 128.371 128.371 119.179 9.192 RESID 19 (H): HA 5.006 5.006 5.134 -0.128 RESID 19 (H): C 174.302 174.302 173.738 0.564 RESID 19 (H): CA 54.590 54.590 53.770 0.820 RESID 19 (H): CB 33.087 33.087 30.475 2.612 RESID 19 (H): H 8.901 8.901 7.875 1.026 RESID 20 (V): N 123.150 123.150 118.492 4.658 RESID 20 (V): HA 4.446 4.446 4.716 -0.270 RESID 20 (V): C 176.045 176.045 173.919 2.126 RESID 20 (V): CA 61.508 61.508 60.547 0.961 RESID 20 (V): CB 32.614 32.614 33.625 -1.011 RESID 20 (V): H 9.351 9.351 8.050 1.301 RESID 21 (F): N 124.942 124.942 120.799 4.143 RESID 21 (F): HA 4.886 4.886 4.778 0.108 RESID 21 (F): C 178.613 178.613 177.978 0.635 RESID 21 (F): CA 58.718 58.718 57.488 1.230 RESID 21 (F): CB 40.669 40.669 40.335 0.334 RESID 21 (F): H 9.324 9.324 8.791 0.533 RESID 22 (K): N 122.104 122.104 120.968 1.136 RESID 22 (K): HA 3.939 3.939 4.192 -0.253 RESID 22 (K): C 175.969 175.969 176.426 -0.457 RESID 22 (K): CA 59.864 59.864 58.719 1.145 RESID 22 (K): CB 32.614 32.614 31.535 1.079 RESID 22 (K): H 8.411 8.411 9.061 -0.650 RESID 23 (D): N 114.797 114.797 117.097 -2.300 RESID 23 (D): HA 4.489 4.489 4.613 -0.124 RESID 23 (D): C 176.794 176.794 176.711 0.083 RESID 23 (D): CA 53.405 53.405 53.254 0.151 RESID 23 (D): CB 39.642 39.642 39.315 0.327 RESID 23 (D): H 8.006 8.006 8.118 -0.112 RESID 24 (G): N 109.105 109.105 109.100 0.005 RESID 24 (G): C 173.844 173.844 174.507 -0.663 RESID 24 (G): CA 44.996 44.996 45.516 -0.520 RESID 24 (G): H 8.346 8.346 7.507 0.839 RESID 25 (K): N 117.557 117.557 120.912 -3.355 RESID 25 (K): HA 4.354 4.354 4.321 0.033 RESID 25 (K): C 175.862 175.862 176.440 -0.578 RESID 25 (K): CA 56.178 56.178 56.541 -0.363 RESID 25 (K): CB 33.640 33.640 33.014 0.626 RESID 25 (K): H 7.584 7.584 8.116 -0.532 RESID 26 (M): N 116.628 116.628 120.005 -3.377 RESID 26 (M): HA 5.995 5.995 4.442 1.553 RESID 26 (M): C 175.724 175.724 176.313 -0.589 RESID 26 (M): CA 55.469 55.469 56.337 -0.868 RESID 26 (M): CB 36.562 36.562 33.823 2.739 RESID 26 (M): H 8.599 8.599 8.597 0.002 RESID 27 (G): N 104.570 104.570 105.321 -0.751 RESID 27 (G): C 183.552 183.552 172.034 11.518 RESID 27 (G): CA 44.461 44.461 44.576 -0.115 RESID 27 (G): H 9.063 9.063 8.074 0.989 RESID 28 (M): N 119.860 119.860 123.904 -4.044 RESID 28 (M): HA 5.302 5.302 4.693 0.609 RESID 28 (M): C 173.431 173.431 174.310 -0.879 RESID 28 (M): CA 52.106 52.106 54.792 -2.686 RESID 28 (M): CB 31.508 31.508 35.310 -3.803 RESID 28 (M): H 8.751 8.751 8.789 -0.038 RESID 29 (E): N 123.440 123.440 128.250 -4.810 RESID 29 (E): HA 5.007 5.007 4.770 0.237 RESID 29 (E): C 175.479 175.479 175.169 0.310 RESID 29 (E): CA 54.099 54.099 55.390 -1.291 RESID 29 (E): CB 34.430 34.430 33.261 1.169 RESID 29 (E): H 8.904 8.904 8.875 0.029 RESID 30 (N): N 123.219 123.219 126.167 -2.948 RESID 30 (N): HA 4.623 4.623 4.674 -0.051 RESID 30 (N): C 176.886 176.886 176.388 0.498 RESID 30 (N): CA 51.418 51.418 53.234 -1.816 RESID 30 (N): CB 39.168 39.168 38.955 0.213 RESID 30 (N): H 9.339 9.339 8.319 1.020 RESID 31 (K): N 116.491 116.491 118.088 -1.597 RESID 31 (K): HA 3.942 3.942 4.269 -0.327 RESID 31 (K): C 175.663 175.663 176.778 -1.115 RESID 31 (K): CA 58.106 58.106 58.252 -0.145 RESID 31 (K): CB 31.429 31.429 31.891 -0.462 RESID 31 (K): H 8.512 8.512 8.581 -0.069 RESID 32 (F): N 117.885 117.885 119.432 -1.547 RESID 32 (F): HA 4.755 4.755 4.545 0.210 RESID 32 (F): C 176.060 176.060 176.186 -0.126 RESID 32 (F): CA 56.577 56.577 57.754 -1.177 RESID 32 (F): CB 38.852 38.852 38.810 0.042 RESID 32 (F): H 7.507 7.507 8.037 -0.530 RESID 33 (G): N 108.245 108.245 108.041 0.204 RESID 33 (G): C 173.828 173.828 173.969 -0.141 RESID 33 (G): CA 45.646 45.646 45.348 0.298 RESID 33 (G): H 8.062 8.062 7.739 0.323 RESID 34 (K): N 117.724 117.724 122.200 -4.476 RESID 34 (K): HA 4.642 4.642 4.676 -0.034 RESID 34 (K): C 175.862 175.862 175.998 -0.136 RESID 34 (K): CA 53.061 53.061 54.249 -1.188 RESID 34 (K): CB 34.193 34.193 33.224 0.969 RESID 34 (K): H 7.561 7.561 8.194 -0.633 RESID 35 (S): N 117.079 117.079 119.776 -2.697 RESID 35 (S): HA 5.001 5.001 4.360 0.641 RESID 35 (S): C 174.210 174.210 174.415 -0.205 RESID 35 (S): CA 57.953 57.953 59.322 -1.369 RESID 35 (S): CB 64.043 64.043 63.771 0.272 RESID 35 (S): H 8.588 8.588 8.766 -0.178 RESID 36 (M): N 117.966 117.966 123.907 -5.941 RESID 36 (M): HA 4.765 4.765 4.569 0.196 RESID 36 (M): C 173.461 173.461 175.214 -1.753 RESID 36 (M): CA 54.055 54.055 53.751 0.304 RESID 36 (M): CB 36.009 36.009 33.507 2.502 RESID 36 (M): H 8.044 8.044 7.906 0.138 RESID 37 (N): N 122.101 122.101 124.744 -2.643 RESID 37 (N): HA 4.695 4.695 4.689 0.006 RESID 37 (N): C 175.770 175.770 174.785 0.985 RESID 37 (N): CA 54.017 54.017 53.455 0.562 RESID 37 (N): CB 40.984 40.984 38.682 2.302 RESID 37 (N): H 8.753 8.753 8.829 -0.076 RESID 38 (M): N 122.627 122.627 126.189 -3.562 RESID 38 (M): HA 4.623 4.623 4.938 -0.315 RESID 38 (M): CA 54.093 54.093 52.583 1.510 RESID 38 (M): CB 38.708 38.708 34.204 4.504 RESID 38 (M): H 8.133 8.133 8.066 0.067 RESID 39 (P): HA 4.280 4.280 4.578 -0.298 RESID 39 (P): C 175.831 175.831 176.490 -0.659 RESID 39 (P): CA 62.654 62.654 62.007 0.647 RESID 39 (P): CB 32.456 32.456 32.370 0.086 RESID 40 (E): N 120.437 120.437 124.911 -4.474 RESID 40 (E): HA 3.696 3.696 4.030 -0.334 RESID 40 (E): C 177.757 177.757 177.692 0.065 RESID 40 (E): CA 57.800 57.800 58.253 -0.453 RESID 40 (E): CB 30.008 30.008 29.397 0.611 RESID 40 (E): H 8.322 8.322 8.427 -0.105 RESID 41 (G): N 112.092 112.092 114.780 -2.688 RESID 41 (G): C 173.935 173.935 174.887 -0.952 RESID 41 (G): CA 44.805 44.805 44.813 -0.008 RESID 41 (G): H 9.188 9.188 8.681 0.507 RESID 42 (K): N 120.325 120.325 123.768 -3.443 RESID 42 (K): HA 4.248 4.248 4.283 -0.035 RESID 42 (K): C 175.755 175.755 176.320 -0.565 RESID 42 (K): CA 55.698 55.698 55.661 0.037 RESID 42 (K): CB 32.851 32.851 31.248 1.603 RESID 42 (K): H 6.967 6.967 7.745 -0.778 RESID 43 (V): N 124.724 124.724 123.231 1.493 RESID 43 (V): HA 3.977 3.977 3.682 0.295 RESID 43 (V): C 175.770 175.770 175.549 0.221 RESID 43 (V): CA 63.610 63.610 64.598 -0.988 RESID 43 (V): CB 31.982 31.982 31.554 0.428 RESID 43 (V): H 8.572 8.572 8.374 0.198 RESID 44 (M): N 127.278 127.278 127.497 -0.219 RESID 44 (M): HA 4.545 4.545 4.767 -0.222 RESID 44 (M): C 173.522 173.522 175.008 -1.486 RESID 44 (M): CA 53.558 53.558 54.584 -1.026 RESID 44 (M): CB 34.351 34.351 35.189 -0.838 RESID 44 (M): H 8.963 8.963 8.470 0.494 RESID 45 (E): N 122.374 122.374 123.389 -1.015 RESID 45 (E): HA 5.109 5.109 5.235 -0.126 RESID 45 (E): C 176.320 176.320 176.529 -0.209 RESID 45 (E): CA 54.743 54.743 53.538 1.205 RESID 45 (E): CB 31.982 31.982 32.884 -0.902 RESID 45 (E): H 8.668 8.668 8.728 -0.060 RESID 46 (T): N 116.696 116.696 117.960 -1.264 RESID 46 (T): HA 4.757 4.757 4.941 -0.184 RESID 46 (T): C 176.657 176.657 176.789 -0.132 RESID 46 (T): CA 61.317 61.317 61.204 0.113 RESID 46 (T): CB 70.203 70.203 70.798 -0.595 RESID 46 (T): H 9.083 9.083 8.337 0.746 RESID 47 (R): N 119.546 119.546 122.526 -2.980 RESID 47 (R): HA 4.016 4.016 4.039 -0.023 RESID 47 (R): C 176.519 176.519 177.776 -1.257 RESID 47 (R): CA 59.291 59.291 59.453 -0.161 RESID 47 (R): CB 29.692 29.692 29.953 -0.261 RESID 47 (R): H 8.580 8.580 8.504 0.076 RESID 48 (D): N 114.579 114.579 115.158 -0.579 RESID 48 (D): HA 4.709 4.709 4.605 0.104 RESID 48 (D): C 176.519 176.519 177.067 -0.548 RESID 48 (D): CA 53.443 53.443 54.270 -0.827 RESID 48 (D): CB 40.432 40.432 40.374 0.058 RESID 48 (D): H 7.884 7.884 8.379 -0.495 RESID 49 (G): N 107.958 107.958 108.583 -0.625 RESID 49 (G): C 174.547 174.547 174.355 0.192 RESID 49 (G): CA 45.264 45.264 45.252 0.012 RESID 49 (G): H 7.838 7.838 8.099 -0.261 RESID 50 (T): N 118.527 118.527 117.561 0.966 RESID 50 (T): HA 4.100 4.100 4.203 -0.103 RESID 50 (T): C 173.339 173.339 173.918 -0.579 RESID 50 (T): CA 63.381 63.381 62.278 1.103 RESID 50 (T): CB 68.781 68.781 69.409 -0.628 RESID 50 (T): H 7.783 7.783 8.087 -0.304 RESID 51 (K): N 125.284 125.284 130.746 -5.462 RESID 51 (K): HA 5.071 5.071 4.504 0.567 RESID 51 (K): C 176.137 176.137 175.944 0.193 RESID 51 (K): CA 55.087 55.087 56.492 -1.405 RESID 51 (K): CB 33.324 33.324 32.599 0.725 RESID 51 (K): H 8.569 8.569 8.692 -0.123 RESID 52 (I): N 123.781 123.781 124.661 -0.880 RESID 52 (I): HA 4.172 4.172 4.443 -0.271 RESID 52 (I): C 174.730 174.730 174.635 0.095 RESID 52 (I): CA 59.559 59.559 59.490 0.069 RESID 52 (I): CB 41.853 41.853 39.745 2.108 RESID 52 (I): H 8.887 8.887 9.011 -0.124 RESID 53 (I): N 128.421 128.421 125.055 3.366 RESID 53 (I): HA 4.081 4.081 4.288 -0.207 RESID 53 (I): C 176.412 176.412 176.117 0.295 RESID 53 (I): CA 60.476 60.476 59.697 0.779 RESID 53 (I): CB 37.431 37.431 38.806 -1.375 RESID 53 (I): H 8.567 8.567 8.624 -0.057 RESID 54 (M): N 126.582 126.582 126.726 -0.144 RESID 54 (M): HA 4.282 4.282 4.265 0.017 RESID 54 (M): C 174.547 174.547 175.612 -1.065 RESID 54 (M): CA 56.424 56.424 54.930 1.494 RESID 54 (M): CB 31.587 31.587 30.427 1.160 RESID 54 (M): H 8.886 8.886 8.696 0.190 RESID 55 (K): N 106.838 106.838 127.506 -20.668 RESID 55 (K): HA 4.704 4.704 4.210 0.494 RESID 55 (K): C 175.051 175.051 177.641 -2.590 RESID 55 (K): CA 55.431 55.431 58.014 -2.583 RESID 55 (K): CB 34.193 34.193 32.322 1.871 RESID 55 (K): H 8.559 8.559 8.233 0.326 RESID 56 (G): N 113.486 113.486 107.075 6.411 RESID 56 (G): C 181.029 181.029 174.334 6.695 RESID 56 (G): CA 44.461 44.461 45.326 -0.865 RESID 56 (G): H 9.317 9.317 8.571 0.746 RESID 57 (N): N 112.557 112.557 119.072 -6.515 RESID 57 (N): HA 4.730 4.730 4.534 0.196 RESID 57 (N): C 177.023 177.023 175.686 1.337 RESID 57 (N): CA 53.978 53.978 53.840 0.138 RESID 57 (N): CB 37.273 37.273 38.900 -1.627 RESID 57 (N): H 8.732 8.732 8.517 0.215 RESID 58 (E): N 123.440 123.440 120.321 3.119 RESID 58 (E): HA 4.374 4.374 4.429 -0.055 RESID 58 (E): C 176.244 176.244 176.841 -0.597 RESID 58 (E): CA 54.743 54.743 55.796 -1.053 RESID 58 (E): CB 27.797 27.797 27.334 0.463 RESID 58 (E): H 9.124 9.124 8.487 0.637 RESID 59 (I): N 120.912 120.912 119.142 1.770 RESID 59 (I): HA 3.627 3.627 3.936 -0.309 RESID 59 (I): C 177.360 177.360 176.663 0.697 RESID 59 (I): CA 64.833 64.833 63.777 1.056 RESID 59 (I): CB 37.826 37.826 37.660 0.166 RESID 59 (I): H 7.703 7.703 7.768 -0.065 RESID 60 (F): N 119.669 119.669 121.187 -1.518 RESID 60 (F): HA 4.483 4.483 4.160 0.323 RESID 60 (F): C 178.889 178.889 176.260 2.629 RESID 60 (F): CA 60.514 60.514 60.436 0.078 RESID 60 (F): CB 38.063 38.063 39.181 -1.118 RESID 60 (F): H 7.934 7.934 8.000 -0.066 RESID 61 (R): N 119.587 119.587 118.378 1.209 RESID 61 (R): HA 4.037 4.037 3.811 0.226 RESID 61 (R): C 180.051 180.051 178.120 1.931 RESID 61 (R): CA 58.832 58.832 58.244 0.588 RESID 61 (R): CB 31.597 31.597 29.414 2.183 RESID 61 (R): H 8.133 8.133 7.759 0.374 RESID 62 (L): N 121.008 121.008 118.545 2.463 RESID 62 (L): CA 57.227 57.227 57.000 0.227 RESID 62 (L): CB 41.236 41.236 42.137 -0.901 RESID 62 (L): H 8.517 8.517 7.706 0.811 RESID 70 (H): C 177.253 177.253 173.887 3.366 RESID 71 (S): N 121.301 121.301 113.290 8.011 RESID 71 (S): C 173.461 173.461 175.236 -1.775 RESID 71 (S): CA 58.259 58.259 58.869 -0.610 RESID 71 (S): H 8.652 8.652 8.030 0.622 RESID 72 (E): N 122.601 122.601 123.321 -0.720 RESID 72 (E): C 176.916 176.916 177.549 -0.633 RESID 72 (E): CA 54.781 54.781 57.023 -2.242 RESID 72 (E): CB 30.008 30.008 29.812 0.196 RESID 72 (E): H 8.705 8.705 8.725 -0.020 RESID 73 (G): N 110.370 110.370 109.308 1.062 RESID 73 (G): C 173.736 173.736 173.899 -0.163 RESID 73 (G): CA 45.264 45.264 45.064 0.200 RESID 73 (G): H 8.441 8.441 8.045 0.396 N HA C CA CB H RESID 3 (M): -3.247 ----- ----- 0.746 ----- 0.612 RESID 4 (S): 8.410 ----- 2.744 1.727 ----- 0.582 RESID 5 (N): -1.662 ----- ----- -0.378 ----- 0.580 RESID 6 (V): 6.066 ----- 0.041 0.397 ----- -0.660 RESID 7 (V): 1.627 0.069 0.810 2.075 0.441 0.419 RESID 8 (K): -6.845 -0.197 -2.235 -0.108 2.312 -1.050 RESID 9 (T): 1.630 0.029 0.262 0.417 -0.217 -0.009 RESID 10 (Y): 1.251 0.118 0.060 -0.849 -0.837 0.826 RESID 11 (D): -2.933 0.248 0.531 -1.000 1.273 0.072 RESID 12 (L): -1.405 0.482 0.506 -1.228 -2.037 0.517 RESID 13 (Q): -1.903 -0.239 -0.499 0.388 -0.370 -0.215 RESID 14 (D): -3.693 -0.203 0.395 -0.545 -0.359 -0.548 RESID 15 (G): 0.506 ----- 0.279 -0.434 ----- -0.038 RESID 16 (S): 0.484 -0.084 -1.371 0.358 -0.267 0.207 RESID 17 (K): -1.736 0.061 -0.308 -0.385 1.460 0.904 RESID 18 (V): -6.210 0.269 7.617 -2.267 1.778 0.226 RESID 19 (H): 9.192 -0.128 0.564 0.820 2.612 1.026 RESID 20 (V): 4.658 -0.270 2.126 0.961 -1.011 1.301 RESID 21 (F): 4.143 0.108 0.635 1.230 0.334 0.533 RESID 22 (K): 1.136 -0.253 -0.457 1.145 1.079 -0.650 RESID 23 (D): -2.300 -0.124 0.083 0.151 0.327 -0.112 RESID 24 (G): 0.005 ----- -0.663 -0.520 ----- 0.839 RESID 25 (K): -3.355 0.033 -0.578 -0.363 0.626 -0.532 RESID 26 (M): -3.377 1.553 -0.589 -0.868 2.739 0.002 RESID 27 (G): -0.751 ----- 11.518 -0.115 ----- 0.989 RESID 28 (M): -4.044 0.609 -0.879 -2.686 -3.803 -0.038 RESID 29 (E): -4.810 0.237 0.310 -1.291 1.169 0.029 RESID 30 (N): -2.948 -0.051 0.498 -1.816 0.213 1.020 RESID 31 (K): -1.597 -0.327 -1.115 -0.145 -0.462 -0.069 RESID 32 (F): -1.547 0.210 -0.126 -1.177 0.042 -0.530 RESID 33 (G): 0.204 ----- -0.141 0.298 ----- 0.323 RESID 34 (K): -4.476 -0.034 -0.136 -1.188 0.969 -0.633 RESID 35 (S): -2.697 0.641 -0.205 -1.369 0.272 -0.178 RESID 36 (M): -5.941 0.196 -1.753 0.304 2.502 0.138 RESID 37 (N): -2.643 0.006 0.985 0.562 2.302 -0.076 RESID 38 (M): -3.562 -0.315 ----- 1.510 4.504 0.067 RESID 39 (P): ----- -0.298 -0.659 0.647 0.086 ----- RESID 40 (E): -4.474 -0.334 0.065 -0.453 0.611 -0.105 RESID 41 (G): -2.688 ----- -0.952 -0.008 ----- 0.507 RESID 42 (K): -3.443 -0.035 -0.565 0.037 1.603 -0.778 RESID 43 (V): 1.493 0.295 0.221 -0.988 0.428 0.198 RESID 44 (M): -0.219 -0.222 -1.486 -1.026 -0.838 0.494 RESID 45 (E): -1.015 -0.126 -0.209 1.205 -0.902 -0.060 RESID 46 (T): -1.264 -0.184 -0.132 0.113 -0.595 0.746 RESID 47 (R): -2.980 -0.023 -1.257 -0.161 -0.261 0.076 RESID 48 (D): -0.579 0.104 -0.548 -0.827 0.058 -0.495 RESID 49 (G): -0.625 ----- 0.192 0.012 ----- -0.261 RESID 50 (T): 0.966 -0.103 -0.579 1.103 -0.628 -0.304 RESID 51 (K): -5.462 0.567 0.193 -1.405 0.725 -0.123 RESID 52 (I): -0.880 -0.271 0.095 0.069 2.108 -0.124 RESID 53 (I): 3.366 -0.207 0.295 0.779 -1.375 -0.057 RESID 54 (M): -0.144 0.017 -1.065 1.494 1.160 0.190 RESID 55 (K): -20.668 0.494 -2.590 -2.583 1.871 0.326 RESID 56 (G): 6.411 ----- 6.695 -0.865 ----- 0.746 RESID 57 (N): -6.515 0.196 1.337 0.138 -1.627 0.215 RESID 58 (E): 3.119 -0.055 -0.597 -1.053 0.463 0.637 RESID 59 (I): 1.770 -0.309 0.697 1.056 0.166 -0.065 RESID 60 (F): -1.518 0.323 2.629 0.078 -1.118 -0.066 RESID 61 (R): 1.209 0.226 1.931 0.588 2.183 0.374 RESID 62 (L): 2.463 ----- ----- 0.227 -0.901 0.811 RESID 70 (H): ----- ----- 3.366 ----- ----- ----- RESID 71 (S): 8.011 ----- -1.775 -0.610 ----- 0.622 RESID 72 (E): -0.720 ----- -0.633 -2.242 0.196 -0.020 RESID 73 (G): 1.062 ----- -0.163 0.200 ----- 0.396 DATA CS_STAT_INFO N RMS: 4.429 ppm Count: 63 Average Difference: 0.957 +/- 4.359 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 64 Average Difference: -0.114 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 2.263 ppm Count: 60 Average Difference: -0.390 +/- 2.248 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 64 Average Difference: 0.140 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.488 ppm Count: 50 Average Difference: -0.420 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 63 Average Difference: -0.162 +/- 0.500 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 123.884 -6.594 RESID 2 (D): CA 55.038 55.038 54.272 0.766 RESID 2 (D): H 8.582 8.582 8.602 -0.020 RESID 3 (M): N 117.021 117.021 117.661 -0.640 RESID 3 (M): CA 58.045 58.045 56.980 1.065 RESID 3 (M): H 8.539 8.539 8.045 0.494 RESID 4 (S): N 121.274 121.274 112.461 8.813 RESID 4 (S): C 176.458 176.458 174.776 1.682 RESID 4 (S): CA 59.826 59.826 59.348 0.478 RESID 4 (S): H 8.699 8.699 8.091 0.608 RESID 5 (N): N 115.377 115.377 120.864 -5.487 RESID 5 (N): CA 53.214 53.214 54.125 -0.911 RESID 5 (N): H 8.125 8.125 7.521 0.604 RESID 6 (V): N 121.274 121.274 122.144 -0.870 RESID 6 (V): C 175.755 175.755 176.044 -0.289 RESID 6 (V): CA 63.534 63.534 62.690 0.844 RESID 6 (V): H 7.572 7.572 8.315 -0.743 RESID 7 (V): N 125.259 125.259 122.442 2.817 RESID 7 (V): HA 4.296 4.296 4.178 0.118 RESID 7 (V): C 175.602 175.602 174.730 0.872 RESID 7 (V): CA 63.725 63.725 61.056 2.669 RESID 7 (V): CB 32.784 32.784 32.805 -0.021 RESID 7 (V): H 8.572 8.572 7.903 0.669 RESID 8 (K): N 121.875 121.875 120.318 1.557 RESID 8 (K): HA 4.338 4.338 4.351 -0.013 RESID 8 (K): C 172.743 172.743 175.211 -2.468 RESID 8 (K): CA 55.507 55.507 55.314 0.193 RESID 8 (K): CB 36.176 36.176 33.842 2.334 RESID 8 (K): H 7.437 7.437 8.488 -1.051 RESID 9 (T): N 121.187 121.187 119.602 1.585 RESID 9 (T): HA 5.106 5.106 4.779 0.327 RESID 9 (T): C 173.660 173.660 173.170 0.490 RESID 9 (T): CA 61.928 61.928 61.678 0.250 RESID 9 (T): CB 71.703 71.703 70.655 1.048 RESID 9 (T): H 8.041 8.041 7.951 0.090 RESID 10 (Y): N 123.795 123.795 126.531 -2.736 RESID 10 (Y): HA 4.786 4.786 4.658 0.128 RESID 10 (Y): C 174.684 174.684 174.956 -0.272 RESID 10 (Y): CA 56.348 56.348 56.742 -0.394 RESID 10 (Y): CB 40.274 40.274 39.301 0.973 RESID 10 (Y): H 9.078 9.078 8.349 0.729 RESID 11 (D): N 123.002 123.002 126.424 -3.422 RESID 11 (D): HA 4.755 4.755 4.558 0.197 RESID 11 (D): C 176.137 176.137 175.648 0.489 RESID 11 (D): CA 54.666 54.666 54.887 -0.221 RESID 11 (D): CB 41.695 41.695 40.315 1.380 RESID 11 (D): H 8.814 8.814 8.849 -0.035 RESID 12 (L): N 121.896 121.896 122.774 -0.878 RESID 12 (L): HA 4.807 4.807 4.274 0.533 RESID 12 (L): C 179.072 179.072 178.741 0.331 RESID 12 (L): CA 53.940 53.940 56.182 -2.242 RESID 12 (L): CB 40.984 40.984 42.434 -1.450 RESID 12 (L): H 8.606 8.606 7.996 0.610 RESID 13 (Q): N 119.615 119.615 120.107 -0.492 RESID 13 (Q): HA 3.977 3.977 4.201 -0.224 RESID 13 (Q): C 175.923 175.923 176.303 -0.380 RESID 13 (Q): CA 58.488 58.488 57.757 0.731 RESID 13 (Q): CB 28.270 28.270 28.650 -0.380 RESID 13 (Q): H 8.360 8.360 8.402 -0.042 RESID 14 (D): N 115.289 115.289 117.529 -2.240 RESID 14 (D): HA 4.487 4.487 4.688 -0.201 RESID 14 (D): C 177.161 177.161 176.748 0.413 RESID 14 (D): CA 53.405 53.405 54.052 -0.647 RESID 14 (D): CB 39.879 39.879 40.556 -0.677 RESID 14 (D): H 7.843 7.843 8.309 -0.466 RESID 15 (G): N 107.917 107.917 106.950 0.967 RESID 15 (G): C 174.333 174.333 174.029 0.304 RESID 15 (G): CA 45.188 45.188 45.479 -0.291 RESID 15 (G): H 7.799 7.799 7.714 0.085 RESID 16 (S): N 116.054 116.054 115.537 0.517 RESID 16 (S): HA 4.405 4.405 4.265 0.140 RESID 16 (S): C 172.146 172.146 173.599 -1.453 RESID 16 (S): CA 58.450 58.450 58.616 -0.166 RESID 16 (S): CB 64.517 64.517 64.020 0.497 RESID 16 (S): H 7.927 7.927 7.630 0.297 RESID 17 (K): N 117.434 117.434 119.313 -1.879 RESID 17 (K): HA 5.183 5.183 4.893 0.290 RESID 17 (K): C 175.724 175.724 175.255 0.469 RESID 17 (K): CA 55.049 55.049 55.722 -0.673 RESID 17 (K): CB 37.668 37.668 36.347 1.321 RESID 17 (K): H 9.127 9.127 8.027 1.100 RESID 18 (V): N 117.543 117.543 122.397 -4.854 RESID 18 (V): HA 5.015 5.015 4.487 0.528 RESID 18 (V): C 183.445 183.445 175.248 8.197 RESID 18 (V): CA 58.679 58.679 60.610 -1.931 RESID 18 (V): CB 34.509 34.509 33.454 1.055 RESID 18 (V): H 8.580 8.580 8.098 0.482 RESID 19 (H): N 128.371 128.371 121.382 6.989 RESID 19 (H): HA 5.006 5.006 5.005 0.001 RESID 19 (H): C 174.302 174.302 173.651 0.651 RESID 19 (H): CA 54.590 54.590 53.966 0.624 RESID 19 (H): CB 33.087 33.087 30.863 2.224 RESID 19 (H): H 8.901 8.901 7.770 1.131 RESID 20 (V): N 123.150 123.150 119.262 3.888 RESID 20 (V): HA 4.446 4.446 4.596 -0.150 RESID 20 (V): C 176.045 176.045 174.114 1.931 RESID 20 (V): CA 61.508 61.508 60.807 0.701 RESID 20 (V): CB 32.614 32.614 33.062 -0.448 RESID 20 (V): H 9.351 9.351 8.171 1.180 RESID 21 (F): N 124.942 124.942 123.214 1.728 RESID 21 (F): HA 4.886 4.886 4.870 0.016 RESID 21 (F): C 178.613 178.613 177.454 1.159 RESID 21 (F): CA 58.718 58.718 56.548 2.170 RESID 21 (F): CB 40.669 40.669 40.423 0.246 RESID 21 (F): H 9.324 9.324 8.669 0.655 RESID 22 (K): N 122.104 122.104 119.265 2.839 RESID 22 (K): HA 3.939 3.939 4.094 -0.155 RESID 22 (K): C 175.969 175.969 176.411 -0.442 RESID 22 (K): CA 59.864 59.864 58.924 0.940 RESID 22 (K): CB 32.614 32.614 32.188 0.426 RESID 22 (K): H 8.411 8.411 8.641 -0.230 RESID 23 (D): N 114.797 114.797 115.587 -0.790 RESID 23 (D): HA 4.489 4.489 4.690 -0.201 RESID 23 (D): C 176.794 176.794 176.947 -0.153 RESID 23 (D): CA 53.405 53.405 53.899 -0.494 RESID 23 (D): CB 39.642 39.642 39.892 -0.250 RESID 23 (D): H 8.006 8.006 8.034 -0.028 RESID 24 (G): N 109.105 109.105 107.058 2.047 RESID 24 (G): C 173.844 173.844 174.352 -0.508 RESID 24 (G): CA 44.996 44.996 45.982 -0.986 RESID 24 (G): H 8.346 8.346 7.618 0.728 RESID 25 (K): N 117.557 117.557 120.099 -2.542 RESID 25 (K): HA 4.354 4.354 4.385 -0.031 RESID 25 (K): C 175.862 175.862 176.269 -0.407 RESID 25 (K): CA 56.178 56.178 56.039 0.139 RESID 25 (K): CB 33.640 33.640 33.353 0.287 RESID 25 (K): H 7.584 7.584 7.919 -0.335 RESID 26 (M): N 116.628 116.628 120.000 -3.372 RESID 26 (M): HA 5.995 5.995 4.565 1.430 RESID 26 (M): C 175.724 175.724 176.400 -0.676 RESID 26 (M): CA 55.469 55.469 56.471 -1.002 RESID 26 (M): CB 36.562 36.562 34.544 2.018 RESID 26 (M): H 8.599 8.599 8.749 -0.150 RESID 27 (G): N 104.570 104.570 106.228 -1.658 RESID 27 (G): C 183.552 183.552 172.349 11.203 RESID 27 (G): CA 44.461 44.461 44.746 -0.285 RESID 27 (G): H 9.063 9.063 8.267 0.796 RESID 28 (M): N 119.860 119.860 123.597 -3.737 RESID 28 (M): HA 5.302 5.302 4.580 0.722 RESID 28 (M): C 173.431 173.431 174.757 -1.326 RESID 28 (M): CA 52.106 52.106 54.821 -2.715 RESID 28 (M): CB 31.508 31.508 34.522 -3.014 RESID 28 (M): H 8.751 8.751 8.851 -0.100 RESID 29 (E): N 123.440 123.440 127.989 -4.549 RESID 29 (E): HA 5.007 5.007 4.695 0.312 RESID 29 (E): C 175.479 175.479 175.054 0.425 RESID 29 (E): CA 54.099 54.099 54.255 -0.156 RESID 29 (E): CB 34.430 34.430 33.201 1.229 RESID 29 (E): H 8.904 8.904 8.560 0.344 RESID 30 (N): N 123.219 123.219 126.371 -3.152 RESID 30 (N): HA 4.623 4.623 4.705 -0.082 RESID 30 (N): C 176.886 176.886 175.808 1.078 RESID 30 (N): CA 51.418 51.418 51.661 -0.243 RESID 30 (N): CB 39.168 39.168 39.412 -0.244 RESID 30 (N): H 9.339 9.339 8.635 0.704 RESID 31 (K): N 116.491 116.491 119.915 -3.424 RESID 31 (K): HA 3.942 3.942 4.033 -0.091 RESID 31 (K): C 175.663 175.663 176.563 -0.900 RESID 31 (K): CA 58.106 58.106 58.226 -0.120 RESID 31 (K): CB 31.429 31.429 31.596 -0.167 RESID 31 (K): H 8.512 8.512 8.366 0.146 RESID 32 (F): N 117.885 117.885 117.808 0.077 RESID 32 (F): HA 4.755 4.755 4.539 0.216 RESID 32 (F): C 176.060 176.060 176.382 -0.322 RESID 32 (F): CA 56.577 56.577 57.549 -0.972 RESID 32 (F): CB 38.852 38.852 38.048 0.804 RESID 32 (F): H 7.507 7.507 7.717 -0.210 RESID 33 (G): N 108.245 108.245 107.948 0.297 RESID 33 (G): C 173.828 173.828 174.165 -0.337 RESID 33 (G): CA 45.646 45.646 45.433 0.213 RESID 33 (G): H 8.062 8.062 7.902 0.160 RESID 34 (K): N 117.724 117.724 121.919 -4.195 RESID 34 (K): HA 4.642 4.642 4.345 0.297 RESID 34 (K): C 175.862 175.862 176.107 -0.245 RESID 34 (K): CA 53.061 53.061 56.066 -3.005 RESID 34 (K): CB 34.193 34.193 33.743 0.450 RESID 34 (K): H 7.561 7.561 8.283 -0.722 RESID 35 (S): N 117.079 117.079 123.202 -6.123 RESID 35 (S): HA 5.001 5.001 4.623 0.378 RESID 35 (S): C 174.210 174.210 174.037 0.173 RESID 35 (S): CA 57.953 57.953 59.704 -1.751 RESID 35 (S): CB 64.043 64.043 63.740 0.303 RESID 35 (S): H 8.588 8.588 8.828 -0.240 RESID 36 (M): N 117.966 117.966 125.236 -7.270 RESID 36 (M): HA 4.765 4.765 4.546 0.219 RESID 36 (M): C 173.461 173.461 175.219 -1.758 RESID 36 (M): CA 54.055 54.055 53.327 0.728 RESID 36 (M): CB 36.009 36.009 33.394 2.615 RESID 36 (M): H 8.044 8.044 7.879 0.165 RESID 37 (N): N 122.101 122.101 124.713 -2.612 RESID 37 (N): HA 4.695 4.695 4.640 0.055 RESID 37 (N): C 175.770 175.770 174.793 0.977 RESID 37 (N): CA 54.017 54.017 53.675 0.342 RESID 37 (N): CB 40.984 40.984 38.673 2.311 RESID 37 (N): H 8.753 8.753 8.830 -0.077 RESID 38 (M): N 122.627 122.627 126.404 -3.777 RESID 38 (M): HA 4.623 4.623 4.996 -0.373 RESID 38 (M): CA 54.093 54.093 52.450 1.643 RESID 38 (M): CB 38.708 38.708 34.505 4.203 RESID 38 (M): H 8.133 8.133 8.142 -0.009 RESID 39 (P): HA 4.280 4.280 4.585 -0.305 RESID 39 (P): C 175.831 175.831 176.472 -0.641 RESID 39 (P): CA 62.654 62.654 62.351 0.303 RESID 39 (P): CB 32.456 32.456 32.511 -0.055 RESID 40 (E): N 120.437 120.437 123.070 -2.633 RESID 40 (E): HA 3.696 3.696 4.104 -0.408 RESID 40 (E): C 177.757 177.757 177.220 0.537 RESID 40 (E): CA 57.800 57.800 57.613 0.187 RESID 40 (E): CB 30.008 30.008 28.842 1.166 RESID 40 (E): H 8.322 8.322 8.547 -0.225 RESID 41 (G): N 112.092 112.092 112.809 -0.717 RESID 41 (G): C 173.935 173.935 174.782 -0.847 RESID 41 (G): CA 44.805 44.805 44.762 0.043 RESID 41 (G): H 9.188 9.188 8.752 0.436 RESID 42 (K): N 120.325 120.325 123.619 -3.294 RESID 42 (K): HA 4.248 4.248 4.295 -0.047 RESID 42 (K): C 175.755 175.755 176.270 -0.515 RESID 42 (K): CA 55.698 55.698 55.672 0.026 RESID 42 (K): CB 32.851 32.851 31.448 1.403 RESID 42 (K): H 6.967 6.967 7.719 -0.752 RESID 43 (V): N 124.724 124.724 123.904 0.820 RESID 43 (V): HA 3.977 3.977 3.684 0.293 RESID 43 (V): C 175.770 175.770 175.713 0.057 RESID 43 (V): CA 63.610 63.610 64.513 -0.903 RESID 43 (V): CB 31.982 31.982 31.668 0.314 RESID 43 (V): H 8.572 8.572 8.212 0.360 RESID 44 (M): N 127.278 127.278 127.109 0.169 RESID 44 (M): HA 4.545 4.545 4.743 -0.198 RESID 44 (M): C 173.522 173.522 174.984 -1.462 RESID 44 (M): CA 53.558 53.558 54.572 -1.014 RESID 44 (M): CB 34.351 34.351 35.483 -1.132 RESID 44 (M): H 8.963 8.963 8.548 0.415 RESID 45 (E): N 122.374 122.374 121.783 0.591 RESID 45 (E): HA 5.109 5.109 5.413 -0.304 RESID 45 (E): C 176.320 176.320 176.462 -0.142 RESID 45 (E): CA 54.743 54.743 53.469 1.274 RESID 45 (E): CB 31.982 31.982 33.385 -1.403 RESID 45 (E): H 8.668 8.668 8.552 0.116 RESID 46 (T): N 116.696 116.696 118.204 -1.508 RESID 46 (T): HA 4.757 4.757 4.740 0.017 RESID 46 (T): C 176.657 176.657 176.219 0.438 RESID 46 (T): CA 61.317 61.317 61.099 0.218 RESID 46 (T): CB 70.203 70.203 70.270 -0.067 RESID 46 (T): H 9.083 9.083 8.198 0.885 RESID 47 (R): N 119.546 119.546 119.362 0.184 RESID 47 (R): HA 4.016 4.016 4.309 -0.293 RESID 47 (R): C 176.519 176.519 177.217 -0.698 RESID 47 (R): CA 59.291 59.291 58.504 0.787 RESID 47 (R): CB 29.692 29.692 29.842 -0.150 RESID 47 (R): H 8.580 8.580 8.240 0.340 RESID 48 (D): N 114.579 114.579 117.999 -3.420 RESID 48 (D): HA 4.709 4.709 4.502 0.207 RESID 48 (D): C 176.519 176.519 177.115 -0.596 RESID 48 (D): CA 53.443 53.443 54.306 -0.863 RESID 48 (D): CB 40.432 40.432 40.822 -0.390 RESID 48 (D): H 7.884 7.884 8.067 -0.183 RESID 49 (G): N 107.958 107.958 107.917 0.041 RESID 49 (G): C 174.547 174.547 173.877 0.670 RESID 49 (G): CA 45.264 45.264 44.630 0.634 RESID 49 (G): H 7.838 7.838 7.643 0.195 RESID 50 (T): N 118.527 118.527 117.804 0.723 RESID 50 (T): HA 4.100 4.100 4.390 -0.290 RESID 50 (T): C 173.339 173.339 173.588 -0.249 RESID 50 (T): CA 63.381 63.381 61.975 1.406 RESID 50 (T): CB 68.781 68.781 70.108 -1.327 RESID 50 (T): H 7.783 7.783 8.278 -0.495 RESID 51 (K): N 125.284 125.284 129.662 -4.378 RESID 51 (K): HA 5.071 5.071 4.637 0.434 RESID 51 (K): C 176.137 176.137 175.848 0.289 RESID 51 (K): CA 55.087 55.087 55.795 -0.708 RESID 51 (K): CB 33.324 33.324 32.849 0.475 RESID 51 (K): H 8.569 8.569 8.640 -0.071 RESID 52 (I): N 123.781 123.781 124.789 -1.008 RESID 52 (I): HA 4.172 4.172 4.379 -0.207 RESID 52 (I): C 174.730 174.730 174.296 0.434 RESID 52 (I): CA 59.559 59.559 59.257 0.302 RESID 52 (I): CB 41.853 41.853 39.089 2.764 RESID 52 (I): H 8.887 8.887 8.602 0.285 RESID 53 (I): N 128.421 128.421 125.699 2.722 RESID 53 (I): HA 4.081 4.081 4.279 -0.198 RESID 53 (I): C 176.412 176.412 175.979 0.433 RESID 53 (I): CA 60.476 60.476 59.615 0.861 RESID 53 (I): CB 37.431 37.431 38.919 -1.488 RESID 53 (I): H 8.567 8.567 8.645 -0.078 RESID 54 (M): N 126.582 126.582 127.010 -0.428 RESID 54 (M): HA 4.282 4.282 4.298 -0.016 RESID 54 (M): C 174.547 174.547 175.828 -1.281 RESID 54 (M): CA 56.424 56.424 54.738 1.686 RESID 54 (M): CB 31.587 31.587 30.515 1.072 RESID 54 (M): H 8.886 8.886 8.704 0.182 RESID 55 (K): N 106.838 106.838 127.143 -20.305 RESID 55 (K): HA 4.704 4.704 4.203 0.501 RESID 55 (K): C 175.051 175.051 177.343 -2.292 RESID 55 (K): CA 55.431 55.431 57.887 -2.456 RESID 55 (K): CB 34.193 34.193 32.289 1.904 RESID 55 (K): H 8.559 8.559 8.356 0.203 RESID 56 (G): N 113.486 113.486 107.094 6.392 RESID 56 (G): C 181.029 181.029 174.257 6.772 RESID 56 (G): CA 44.461 44.461 45.284 -0.823 RESID 56 (G): H 9.317 9.317 8.518 0.799 RESID 57 (N): N 112.557 112.557 119.995 -7.438 RESID 57 (N): HA 4.730 4.730 4.555 0.175 RESID 57 (N): C 177.023 177.023 175.463 1.560 RESID 57 (N): CA 53.978 53.978 53.821 0.157 RESID 57 (N): CB 37.273 37.273 38.968 -1.695 RESID 57 (N): H 8.732 8.732 8.065 0.667 RESID 58 (E): N 123.440 123.440 119.791 3.649 RESID 58 (E): HA 4.374 4.374 4.446 -0.072 RESID 58 (E): C 176.244 176.244 177.090 -0.846 RESID 58 (E): CA 54.743 54.743 55.614 -0.871 RESID 58 (E): CB 27.797 27.797 27.453 0.344 RESID 58 (E): H 9.124 9.124 8.386 0.738 RESID 59 (I): N 120.912 120.912 120.928 -0.016 RESID 59 (I): HA 3.627 3.627 4.056 -0.429 RESID 59 (I): C 177.360 177.360 176.997 0.363 RESID 59 (I): CA 64.833 64.833 63.918 0.915 RESID 59 (I): CB 37.826 37.826 38.129 -0.303 RESID 59 (I): H 7.703 7.703 7.712 -0.009 RESID 60 (F): N 119.669 119.669 122.107 -2.438 RESID 60 (F): HA 4.483 4.483 4.111 0.372 RESID 60 (F): C 178.889 178.889 176.915 1.974 RESID 60 (F): CA 60.514 60.514 61.309 -0.795 RESID 60 (F): CB 38.063 38.063 38.922 -0.859 RESID 60 (F): H 7.934 7.934 8.165 -0.231 RESID 61 (R): N 119.587 119.587 119.584 0.003 RESID 61 (R): HA 4.037 4.037 3.881 0.156 RESID 61 (R): C 180.051 180.051 177.838 2.213 RESID 61 (R): CA 58.832 58.832 57.639 1.193 RESID 61 (R): CB 31.597 31.597 28.677 2.920 RESID 61 (R): H 8.133 8.133 7.504 0.629 RESID 62 (L): N 121.008 121.008 118.114 2.894 RESID 62 (L): CA 57.227 57.227 57.412 -0.185 RESID 62 (L): CB 41.236 41.236 41.572 -0.336 RESID 62 (L): H 8.517 8.517 8.270 0.247 RESID 70 (H): C 177.253 177.253 174.073 3.180 RESID 71 (S): N 121.301 121.301 119.944 1.357 RESID 71 (S): C 173.461 173.461 173.948 -0.487 RESID 71 (S): CA 58.259 58.259 59.649 -1.390 RESID 71 (S): H 8.652 8.652 8.516 0.136 RESID 72 (E): N 122.601 122.601 123.141 -0.540 RESID 72 (E): C 176.916 176.916 175.642 1.274 RESID 72 (E): CA 54.781 54.781 56.913 -2.132 RESID 72 (E): CB 30.008 30.008 29.813 0.195 RESID 72 (E): H 8.705 8.705 8.535 0.170 RESID 73 (G): N 110.370 110.370 108.591 1.779 RESID 73 (G): C 173.736 173.736 174.709 -0.973 RESID 73 (G): CA 45.264 45.264 45.189 0.075 RESID 73 (G): H 8.441 8.441 8.267 0.174 N HA C CA CB H RESID 3 (M): -0.640 ----- ----- 1.065 ----- 0.494 RESID 4 (S): 8.813 ----- 1.682 0.478 ----- 0.608 RESID 5 (N): -5.487 ----- ----- -0.911 ----- 0.604 RESID 6 (V): -0.870 ----- -0.289 0.844 ----- -0.743 RESID 7 (V): 2.817 0.118 0.872 2.669 -0.021 0.669 RESID 8 (K): 1.557 -0.013 -2.468 0.193 2.334 -1.051 RESID 9 (T): 1.585 0.327 0.490 0.250 1.048 0.090 RESID 10 (Y): -2.736 0.128 -0.272 -0.394 0.973 0.729 RESID 11 (D): -3.422 0.197 0.489 -0.221 1.380 -0.035 RESID 12 (L): -0.878 0.533 0.331 -2.242 -1.450 0.610 RESID 13 (Q): -0.492 -0.224 -0.380 0.731 -0.380 -0.042 RESID 14 (D): -2.240 -0.201 0.413 -0.647 -0.677 -0.466 RESID 15 (G): 0.967 ----- 0.304 -0.291 ----- 0.085 RESID 16 (S): 0.517 0.140 -1.453 -0.166 0.497 0.297 RESID 17 (K): -1.879 0.290 0.469 -0.673 1.321 1.100 RESID 18 (V): -4.854 0.528 8.197 -1.931 1.055 0.482 RESID 19 (H): 6.989 0.001 0.651 0.624 2.224 1.131 RESID 20 (V): 3.888 -0.150 1.931 0.701 -0.448 1.180 RESID 21 (F): 1.728 0.016 1.159 2.170 0.246 0.655 RESID 22 (K): 2.839 -0.155 -0.442 0.940 0.426 -0.230 RESID 23 (D): -0.790 -0.201 -0.153 -0.494 -0.250 -0.028 RESID 24 (G): 2.047 ----- -0.508 -0.986 ----- 0.728 RESID 25 (K): -2.542 -0.031 -0.407 0.139 0.287 -0.335 RESID 26 (M): -3.372 1.430 -0.676 -1.002 2.018 -0.150 RESID 27 (G): -1.658 ----- 11.203 -0.285 ----- 0.796 RESID 28 (M): -3.737 0.722 -1.326 -2.715 -3.014 -0.100 RESID 29 (E): -4.549 0.312 0.425 -0.156 1.229 0.344 RESID 30 (N): -3.152 -0.082 1.078 -0.243 -0.244 0.704 RESID 31 (K): -3.424 -0.091 -0.900 -0.120 -0.167 0.146 RESID 32 (F): 0.077 0.216 -0.322 -0.972 0.804 -0.210 RESID 33 (G): 0.297 ----- -0.337 0.213 ----- 0.160 RESID 34 (K): -4.195 0.297 -0.245 -3.005 0.450 -0.722 RESID 35 (S): -6.123 0.378 0.173 -1.751 0.303 -0.240 RESID 36 (M): -7.270 0.219 -1.758 0.728 2.615 0.165 RESID 37 (N): -2.612 0.055 0.977 0.342 2.311 -0.077 RESID 38 (M): -3.777 -0.373 ----- 1.643 4.203 -0.009 RESID 39 (P): ----- -0.305 -0.641 0.303 -0.055 ----- RESID 40 (E): -2.633 -0.408 0.537 0.187 1.166 -0.225 RESID 41 (G): -0.717 ----- -0.847 0.043 ----- 0.436 RESID 42 (K): -3.294 -0.047 -0.515 0.026 1.403 -0.752 RESID 43 (V): 0.820 0.293 0.057 -0.903 0.314 0.360 RESID 44 (M): 0.169 -0.198 -1.462 -1.014 -1.132 0.415 RESID 45 (E): 0.591 -0.304 -0.142 1.274 -1.403 0.116 RESID 46 (T): -1.508 0.017 0.438 0.218 -0.067 0.885 RESID 47 (R): 0.184 -0.293 -0.698 0.787 -0.150 0.340 RESID 48 (D): -3.420 0.207 -0.596 -0.863 -0.390 -0.183 RESID 49 (G): 0.041 ----- 0.670 0.634 ----- 0.195 RESID 50 (T): 0.723 -0.290 -0.249 1.406 -1.327 -0.495 RESID 51 (K): -4.378 0.434 0.289 -0.708 0.475 -0.071 RESID 52 (I): -1.008 -0.207 0.434 0.302 2.764 0.285 RESID 53 (I): 2.722 -0.198 0.433 0.861 -1.488 -0.078 RESID 54 (M): -0.428 -0.016 -1.281 1.686 1.072 0.182 RESID 55 (K): -20.305 0.501 -2.292 -2.456 1.904 0.203 RESID 56 (G): 6.392 ----- 6.772 -0.823 ----- 0.799 RESID 57 (N): -7.438 0.175 1.560 0.157 -1.695 0.667 RESID 58 (E): 3.649 -0.072 -0.846 -0.871 0.344 0.738 RESID 59 (I): -0.016 -0.429 0.363 0.915 -0.303 -0.009 RESID 60 (F): -2.438 0.372 1.974 -0.795 -0.859 -0.231 RESID 61 (R): 0.003 0.156 2.213 1.193 2.920 0.629 RESID 62 (L): 2.894 ----- ----- -0.185 -0.336 0.247 RESID 70 (H): ----- ----- 3.180 ----- ----- ----- RESID 71 (S): 1.357 ----- -0.487 -1.390 ----- 0.136 RESID 72 (E): -0.540 ----- 1.274 -2.132 0.195 0.170 RESID 73 (G): 1.779 ----- -0.973 0.075 ----- 0.174 DATA CS_STAT_INFO N RMS: 4.193 ppm Count: 63 Average Difference: 1.111 +/- 4.076 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 64 Average Difference: -0.101 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 2.252 ppm Count: 60 Average Difference: -0.468 +/- 2.222 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 64 Average Difference: 0.106 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 50 Average Difference: -0.449 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 63 Average Difference: -0.194 +/- 0.473 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 122.904 -5.614 RESID 2 (D): CA 55.038 55.038 54.348 0.690 RESID 2 (D): H 8.582 8.582 8.169 0.413 RESID 3 (M): N 117.021 117.021 116.467 0.554 RESID 3 (M): CA 58.045 58.045 57.055 0.990 RESID 3 (M): H 8.539 8.539 8.150 0.389 RESID 4 (S): N 121.274 121.274 116.492 4.782 RESID 4 (S): C 176.458 176.458 174.526 1.932 RESID 4 (S): CA 59.826 59.826 60.211 -0.385 RESID 4 (S): H 8.699 8.699 8.443 0.256 RESID 5 (N): N 115.377 115.377 115.874 -0.497 RESID 5 (N): CA 53.214 53.214 52.380 0.834 RESID 5 (N): H 8.125 8.125 7.708 0.417 RESID 6 (V): N 121.274 121.274 120.092 1.182 RESID 6 (V): C 175.755 175.755 176.688 -0.933 RESID 6 (V): CA 63.534 63.534 62.957 0.577 RESID 6 (V): H 7.572 7.572 8.296 -0.724 RESID 7 (V): N 125.259 125.259 125.579 -0.320 RESID 7 (V): HA 4.296 4.296 3.614 0.682 RESID 7 (V): C 175.602 175.602 175.360 0.242 RESID 7 (V): CA 63.725 63.725 65.404 -1.679 RESID 7 (V): CB 32.784 32.784 31.054 1.730 RESID 7 (V): H 8.572 8.572 9.571 -0.999 RESID 8 (K): N 121.875 121.875 118.748 3.127 RESID 8 (K): HA 4.338 4.338 4.301 0.037 RESID 8 (K): C 172.743 172.743 173.801 -1.058 RESID 8 (K): CA 55.507 55.507 56.009 -0.502 RESID 8 (K): CB 36.176 36.176 34.561 1.615 RESID 8 (K): H 7.437 7.437 8.117 -0.680 RESID 9 (T): N 121.187 121.187 115.342 5.845 RESID 9 (T): HA 5.106 5.106 5.268 -0.162 RESID 9 (T): C 173.660 173.660 173.009 0.651 RESID 9 (T): CA 61.928 61.928 60.957 0.971 RESID 9 (T): CB 71.703 71.703 71.447 0.256 RESID 9 (T): H 8.041 8.041 7.762 0.279 RESID 10 (Y): N 123.795 123.795 121.033 2.762 RESID 10 (Y): HA 4.786 4.786 4.641 0.145 RESID 10 (Y): C 174.684 174.684 174.708 -0.024 RESID 10 (Y): CA 56.348 56.348 57.066 -0.718 RESID 10 (Y): CB 40.274 40.274 40.612 -0.338 RESID 10 (Y): H 9.078 9.078 8.125 0.953 RESID 11 (D): N 123.002 123.002 126.878 -3.876 RESID 11 (D): HA 4.755 4.755 4.621 0.134 RESID 11 (D): C 176.137 176.137 175.457 0.680 RESID 11 (D): CA 54.666 54.666 55.374 -0.708 RESID 11 (D): CB 41.695 41.695 40.759 0.936 RESID 11 (D): H 8.814 8.814 8.797 0.017 RESID 12 (L): N 121.896 121.896 124.219 -2.323 RESID 12 (L): HA 4.807 4.807 4.461 0.346 RESID 12 (L): C 179.072 179.072 178.824 0.248 RESID 12 (L): CA 53.940 53.940 55.474 -1.534 RESID 12 (L): CB 40.984 40.984 42.701 -1.717 RESID 12 (L): H 8.606 8.606 7.927 0.679 RESID 13 (Q): N 119.615 119.615 119.803 -0.188 RESID 13 (Q): HA 3.977 3.977 4.199 -0.222 RESID 13 (Q): C 175.923 175.923 176.545 -0.622 RESID 13 (Q): CA 58.488 58.488 57.920 0.568 RESID 13 (Q): CB 28.270 28.270 28.751 -0.481 RESID 13 (Q): H 8.360 8.360 8.489 -0.129 RESID 14 (D): N 115.289 115.289 117.253 -1.964 RESID 14 (D): HA 4.487 4.487 4.649 -0.162 RESID 14 (D): C 177.161 177.161 176.652 0.509 RESID 14 (D): CA 53.405 53.405 54.475 -1.070 RESID 14 (D): CB 39.879 39.879 40.378 -0.499 RESID 14 (D): H 7.843 7.843 8.271 -0.428 RESID 15 (G): N 107.917 107.917 106.390 1.527 RESID 15 (G): C 174.333 174.333 174.870 -0.537 RESID 15 (G): CA 45.188 45.188 45.768 -0.580 RESID 15 (G): H 7.799 7.799 7.677 0.122 RESID 16 (S): N 116.054 116.054 117.530 -1.476 RESID 16 (S): HA 4.405 4.405 4.882 -0.477 RESID 16 (S): C 172.146 172.146 173.116 -0.970 RESID 16 (S): CA 58.450 58.450 58.659 -0.209 RESID 16 (S): CB 64.517 64.517 64.322 0.195 RESID 16 (S): H 7.927 7.927 7.907 0.020 RESID 17 (K): N 117.434 117.434 117.583 -0.149 RESID 17 (K): HA 5.183 5.183 5.018 0.165 RESID 17 (K): C 175.724 175.724 175.112 0.612 RESID 17 (K): CA 55.049 55.049 55.542 -0.493 RESID 17 (K): CB 37.668 37.668 35.861 1.807 RESID 17 (K): H 9.127 9.127 7.866 1.261 RESID 18 (V): N 117.543 117.543 122.079 -4.536 RESID 18 (V): HA 5.015 5.015 4.829 0.186 RESID 18 (V): C 183.445 183.445 175.128 8.317 RESID 18 (V): CA 58.679 58.679 61.669 -2.990 RESID 18 (V): CB 34.509 34.509 33.351 1.158 RESID 18 (V): H 8.580 8.580 8.392 0.188 RESID 19 (H): N 128.371 128.371 124.145 4.226 RESID 19 (H): HA 5.006 5.006 5.182 -0.176 RESID 19 (H): C 174.302 174.302 173.598 0.704 RESID 19 (H): CA 54.590 54.590 54.566 0.025 RESID 19 (H): CB 33.087 33.087 32.281 0.806 RESID 19 (H): H 8.901 8.901 8.980 -0.079 RESID 20 (V): N 123.150 123.150 122.264 0.886 RESID 20 (V): HA 4.446 4.446 4.698 -0.252 RESID 20 (V): C 176.045 176.045 173.481 2.564 RESID 20 (V): CA 61.508 61.508 60.561 0.947 RESID 20 (V): CB 32.614 32.614 33.560 -0.946 RESID 20 (V): H 9.351 9.351 7.486 1.865 RESID 21 (F): N 124.942 124.942 122.931 2.011 RESID 21 (F): HA 4.886 4.886 4.679 0.207 RESID 21 (F): C 178.613 178.613 178.007 0.606 RESID 21 (F): CA 58.718 58.718 57.086 1.632 RESID 21 (F): CB 40.669 40.669 39.937 0.732 RESID 21 (F): H 9.324 9.324 8.727 0.597 RESID 22 (K): N 122.104 122.104 121.230 0.874 RESID 22 (K): HA 3.939 3.939 4.134 -0.195 RESID 22 (K): C 175.969 175.969 176.967 -0.998 RESID 22 (K): CA 59.864 59.864 58.767 1.097 RESID 22 (K): CB 32.614 32.614 32.112 0.502 RESID 22 (K): H 8.411 8.411 8.761 -0.350 RESID 23 (D): N 114.797 114.797 116.321 -1.524 RESID 23 (D): HA 4.489 4.489 4.572 -0.083 RESID 23 (D): C 176.794 176.794 176.704 0.090 RESID 23 (D): CA 53.405 53.405 53.947 -0.542 RESID 23 (D): CB 39.642 39.642 40.748 -1.105 RESID 23 (D): H 8.006 8.006 8.027 -0.021 RESID 24 (G): N 109.105 109.105 107.854 1.251 RESID 24 (G): C 173.844 173.844 174.035 -0.191 RESID 24 (G): CA 44.996 44.996 45.255 -0.259 RESID 24 (G): H 8.346 8.346 7.638 0.708 RESID 25 (K): N 117.557 117.557 119.187 -1.630 RESID 25 (K): HA 4.354 4.354 4.258 0.096 RESID 25 (K): C 175.862 175.862 176.166 -0.304 RESID 25 (K): CA 56.178 56.178 55.861 0.317 RESID 25 (K): CB 33.640 33.640 33.176 0.464 RESID 25 (K): H 7.584 7.584 7.447 0.137 RESID 26 (M): N 116.628 116.628 120.956 -4.328 RESID 26 (M): HA 5.995 5.995 4.554 1.441 RESID 26 (M): C 175.724 175.724 176.322 -0.598 RESID 26 (M): CA 55.469 55.469 56.625 -1.156 RESID 26 (M): CB 36.562 36.562 34.824 1.738 RESID 26 (M): H 8.599 8.599 8.678 -0.079 RESID 27 (G): N 104.570 104.570 105.313 -0.743 RESID 27 (G): C 183.552 183.552 172.773 10.779 RESID 27 (G): CA 44.461 44.461 45.091 -0.630 RESID 27 (G): H 9.063 9.063 8.249 0.814 RESID 28 (M): N 119.860 119.860 124.934 -5.074 RESID 28 (M): HA 5.302 5.302 4.661 0.641 RESID 28 (M): C 173.431 173.431 174.223 -0.792 RESID 28 (M): CA 52.106 52.106 53.912 -1.806 RESID 28 (M): CB 31.508 31.508 32.744 -1.236 RESID 28 (M): H 8.751 8.751 9.019 -0.268 RESID 29 (E): N 123.440 123.440 125.339 -1.899 RESID 29 (E): HA 5.007 5.007 4.582 0.425 RESID 29 (E): C 175.479 175.479 175.389 0.090 RESID 29 (E): CA 54.099 54.099 54.376 -0.277 RESID 29 (E): CB 34.430 34.430 31.308 3.122 RESID 29 (E): H 8.904 8.904 7.981 0.923 RESID 30 (N): N 123.219 123.219 126.596 -3.377 RESID 30 (N): HA 4.623 4.623 4.686 -0.063 RESID 30 (N): C 176.886 176.886 176.367 0.519 RESID 30 (N): CA 51.418 51.418 52.391 -0.973 RESID 30 (N): CB 39.168 39.168 39.209 -0.041 RESID 30 (N): H 9.339 9.339 8.480 0.859 RESID 31 (K): N 116.491 116.491 120.590 -4.099 RESID 31 (K): HA 3.942 3.942 4.270 -0.328 RESID 31 (K): C 175.663 175.663 176.264 -0.601 RESID 31 (K): CA 58.106 58.106 57.700 0.406 RESID 31 (K): CB 31.429 31.429 31.041 0.388 RESID 31 (K): H 8.512 8.512 8.732 -0.220 RESID 32 (F): N 117.885 117.885 119.538 -1.653 RESID 32 (F): HA 4.755 4.755 4.425 0.330 RESID 32 (F): C 176.060 176.060 175.962 0.098 RESID 32 (F): CA 56.577 56.577 57.724 -1.147 RESID 32 (F): CB 38.852 38.852 38.945 -0.093 RESID 32 (F): H 7.507 7.507 7.978 -0.471 RESID 33 (G): N 108.245 108.245 107.491 0.754 RESID 33 (G): C 173.828 173.828 174.044 -0.216 RESID 33 (G): CA 45.646 45.646 45.285 0.361 RESID 33 (G): H 8.062 8.062 7.782 0.280 RESID 34 (K): N 117.724 117.724 121.630 -3.906 RESID 34 (K): HA 4.642 4.642 4.673 -0.031 RESID 34 (K): C 175.862 175.862 175.736 0.126 RESID 34 (K): CA 53.061 53.061 53.881 -0.820 RESID 34 (K): CB 34.193 34.193 34.135 0.058 RESID 34 (K): H 7.561 7.561 8.126 -0.565 RESID 35 (S): N 117.079 117.079 120.356 -3.277 RESID 35 (S): HA 5.001 5.001 4.387 0.614 RESID 35 (S): C 174.210 174.210 174.522 -0.312 RESID 35 (S): CA 57.953 57.953 59.882 -1.929 RESID 35 (S): CB 64.043 64.043 63.681 0.362 RESID 35 (S): H 8.588 8.588 8.726 -0.138 RESID 36 (M): N 117.966 117.966 124.526 -6.560 RESID 36 (M): HA 4.765 4.765 4.600 0.165 RESID 36 (M): C 173.461 173.461 175.395 -1.934 RESID 36 (M): CA 54.055 54.055 53.544 0.512 RESID 36 (M): CB 36.009 36.009 33.882 2.127 RESID 36 (M): H 8.044 8.044 8.155 -0.111 RESID 37 (N): N 122.101 122.101 123.877 -1.776 RESID 37 (N): HA 4.695 4.695 4.767 -0.072 RESID 37 (N): C 175.770 175.770 174.580 1.190 RESID 37 (N): CA 54.017 54.017 53.093 0.924 RESID 37 (N): CB 40.984 40.984 38.734 2.250 RESID 37 (N): H 8.753 8.753 8.783 -0.030 RESID 38 (M): N 122.627 122.627 126.826 -4.199 RESID 38 (M): HA 4.623 4.623 4.859 -0.236 RESID 38 (M): CA 54.093 54.093 52.484 1.609 RESID 38 (M): CB 38.708 38.708 34.247 4.461 RESID 38 (M): H 8.133 8.133 7.998 0.135 RESID 39 (P): HA 4.280 4.280 4.458 -0.178 RESID 39 (P): C 175.831 175.831 176.158 -0.327 RESID 39 (P): CA 62.654 62.654 62.237 0.417 RESID 39 (P): CB 32.456 32.456 32.700 -0.244 RESID 40 (E): N 120.437 120.437 122.710 -2.273 RESID 40 (E): HA 3.696 3.696 4.210 -0.514 RESID 40 (E): C 177.757 177.757 177.068 0.689 RESID 40 (E): CA 57.800 57.800 57.297 0.503 RESID 40 (E): CB 30.008 30.008 29.090 0.918 RESID 40 (E): H 8.322 8.322 8.743 -0.421 RESID 41 (G): N 112.092 112.092 114.426 -2.334 RESID 41 (G): C 173.935 173.935 174.083 -0.148 RESID 41 (G): CA 44.805 44.805 44.899 -0.094 RESID 41 (G): H 9.188 9.188 8.364 0.824 RESID 42 (K): N 120.325 120.325 124.194 -3.869 RESID 42 (K): HA 4.248 4.248 4.298 -0.050 RESID 42 (K): C 175.755 175.755 176.485 -0.730 RESID 42 (K): CA 55.698 55.698 55.837 -0.138 RESID 42 (K): CB 32.851 32.851 32.153 0.699 RESID 42 (K): H 6.967 6.967 7.784 -0.817 RESID 43 (V): N 124.724 124.724 125.187 -0.463 RESID 43 (V): HA 3.977 3.977 3.726 0.251 RESID 43 (V): C 175.770 175.770 176.100 -0.330 RESID 43 (V): CA 63.610 63.610 64.262 -0.652 RESID 43 (V): CB 31.982 31.982 31.731 0.251 RESID 43 (V): H 8.572 8.572 8.179 0.393 RESID 44 (M): N 127.278 127.278 128.086 -0.808 RESID 44 (M): HA 4.545 4.545 4.771 -0.226 RESID 44 (M): C 173.522 173.522 174.716 -1.194 RESID 44 (M): CA 53.558 53.558 54.595 -1.037 RESID 44 (M): CB 34.351 34.351 35.355 -1.004 RESID 44 (M): H 8.963 8.963 8.897 0.066 RESID 45 (E): N 122.374 122.374 124.651 -2.277 RESID 45 (E): HA 5.109 5.109 5.147 -0.038 RESID 45 (E): C 176.320 176.320 176.150 0.170 RESID 45 (E): CA 54.743 54.743 53.828 0.915 RESID 45 (E): CB 31.982 31.982 32.776 -0.794 RESID 45 (E): H 8.668 8.668 8.797 -0.129 RESID 46 (T): N 116.696 116.696 117.183 -0.487 RESID 46 (T): HA 4.757 4.757 5.068 -0.311 RESID 46 (T): C 176.657 176.657 176.827 -0.170 RESID 46 (T): CA 61.317 61.317 60.734 0.583 RESID 46 (T): CB 70.203 70.203 70.877 -0.674 RESID 46 (T): H 9.083 9.083 8.422 0.661 RESID 47 (R): N 119.546 119.546 122.495 -2.949 RESID 47 (R): HA 4.016 4.016 4.071 -0.055 RESID 47 (R): C 176.519 176.519 177.693 -1.174 RESID 47 (R): CA 59.291 59.291 59.581 -0.290 RESID 47 (R): CB 29.692 29.692 30.040 -0.348 RESID 47 (R): H 8.580 8.580 8.398 0.182 RESID 48 (D): N 114.579 114.579 115.772 -1.193 RESID 48 (D): HA 4.709 4.709 4.536 0.173 RESID 48 (D): C 176.519 176.519 177.221 -0.702 RESID 48 (D): CA 53.443 53.443 54.028 -0.585 RESID 48 (D): CB 40.432 40.432 40.333 0.099 RESID 48 (D): H 7.884 7.884 8.265 -0.381 RESID 49 (G): N 107.958 107.958 108.397 -0.439 RESID 49 (G): C 174.547 174.547 174.630 -0.083 RESID 49 (G): CA 45.264 45.264 45.271 -0.007 RESID 49 (G): H 7.838 7.838 7.868 -0.030 RESID 50 (T): N 118.527 118.527 117.776 0.751 RESID 50 (T): HA 4.100 4.100 4.341 -0.241 RESID 50 (T): C 173.339 173.339 173.601 -0.262 RESID 50 (T): CA 63.381 63.381 62.051 1.330 RESID 50 (T): CB 68.781 68.781 69.589 -0.808 RESID 50 (T): H 7.783 7.783 8.133 -0.350 RESID 51 (K): N 125.284 125.284 130.599 -5.315 RESID 51 (K): HA 5.071 5.071 4.524 0.547 RESID 51 (K): C 176.137 176.137 176.036 0.101 RESID 51 (K): CA 55.087 55.087 56.386 -1.299 RESID 51 (K): CB 33.324 33.324 32.441 0.883 RESID 51 (K): H 8.569 8.569 8.627 -0.058 RESID 52 (I): N 123.781 123.781 123.570 0.211 RESID 52 (I): HA 4.172 4.172 4.460 -0.288 RESID 52 (I): C 174.730 174.730 174.442 0.288 RESID 52 (I): CA 59.559 59.559 59.337 0.222 RESID 52 (I): CB 41.853 41.853 40.755 1.098 RESID 52 (I): H 8.887 8.887 9.046 -0.159 RESID 53 (I): N 128.421 128.421 121.670 6.751 RESID 53 (I): HA 4.081 4.081 4.343 -0.262 RESID 53 (I): C 176.412 176.412 175.500 0.912 RESID 53 (I): CA 60.476 60.476 58.703 1.773 RESID 53 (I): CB 37.431 37.431 39.604 -2.173 RESID 53 (I): H 8.567 8.567 8.445 0.122 RESID 54 (M): N 126.582 126.582 126.952 -0.370 RESID 54 (M): HA 4.282 4.282 4.332 -0.050 RESID 54 (M): C 174.547 174.547 175.556 -1.009 RESID 54 (M): CA 56.424 56.424 54.670 1.754 RESID 54 (M): CB 31.587 31.587 30.732 0.855 RESID 54 (M): H 8.886 8.886 8.999 -0.113 RESID 55 (K): N 106.838 106.838 127.599 -20.761 RESID 55 (K): HA 4.704 4.704 4.370 0.334 RESID 55 (K): C 175.051 175.051 177.652 -2.601 RESID 55 (K): CA 55.431 55.431 58.700 -3.269 RESID 55 (K): CB 34.193 34.193 32.769 1.425 RESID 55 (K): H 8.559 8.559 7.989 0.570 RESID 56 (G): N 113.486 113.486 106.735 6.751 RESID 56 (G): C 181.029 181.029 174.055 6.974 RESID 56 (G): CA 44.461 44.461 45.046 -0.585 RESID 56 (G): H 9.317 9.317 8.490 0.827 RESID 57 (N): N 112.557 112.557 119.847 -7.290 RESID 57 (N): HA 4.730 4.730 4.552 0.178 RESID 57 (N): C 177.023 177.023 175.558 1.465 RESID 57 (N): CA 53.978 53.978 53.609 0.369 RESID 57 (N): CB 37.273 37.273 38.975 -1.702 RESID 57 (N): H 8.732 8.732 8.053 0.679 RESID 58 (E): N 123.440 123.440 120.200 3.240 RESID 58 (E): HA 4.374 4.374 4.225 0.149 RESID 58 (E): C 176.244 176.244 176.834 -0.590 RESID 58 (E): CA 54.743 54.743 55.287 -0.544 RESID 58 (E): CB 27.797 27.797 27.529 0.268 RESID 58 (E): H 9.124 9.124 8.153 0.971 RESID 59 (I): N 120.912 120.912 119.991 0.921 RESID 59 (I): HA 3.627 3.627 3.881 -0.254 RESID 59 (I): C 177.360 177.360 177.210 0.150 RESID 59 (I): CA 64.833 64.833 64.350 0.483 RESID 59 (I): CB 37.826 37.826 37.996 -0.170 RESID 59 (I): H 7.703 7.703 7.612 0.091 RESID 60 (F): N 119.669 119.669 119.136 0.533 RESID 60 (F): HA 4.483 4.483 4.204 0.279 RESID 60 (F): C 178.889 178.889 177.361 1.528 RESID 60 (F): CA 60.514 60.514 59.920 0.594 RESID 60 (F): CB 38.063 38.063 37.403 0.660 RESID 60 (F): H 7.934 7.934 8.024 -0.090 RESID 61 (R): N 119.587 119.587 120.293 -0.706 RESID 61 (R): HA 4.037 4.037 3.919 0.118 RESID 61 (R): C 180.051 180.051 177.987 2.064 RESID 61 (R): CA 58.832 58.832 57.980 0.852 RESID 61 (R): CB 31.597 31.597 28.783 2.814 RESID 61 (R): H 8.133 8.133 6.503 1.630 RESID 62 (L): N 121.008 121.008 119.126 1.882 RESID 62 (L): CA 57.227 57.227 57.414 -0.187 RESID 62 (L): CB 41.236 41.236 42.464 -1.228 RESID 62 (L): H 8.517 8.517 8.056 0.461 RESID 70 (H): C 177.253 177.253 173.781 3.472 RESID 71 (S): N 121.301 121.301 113.998 7.303 RESID 71 (S): C 173.461 173.461 173.598 -0.137 RESID 71 (S): CA 58.259 58.259 58.275 -0.016 RESID 71 (S): H 8.652 8.652 7.788 0.864 RESID 72 (E): N 122.601 122.601 125.242 -2.641 RESID 72 (E): C 176.916 176.916 177.426 -0.510 RESID 72 (E): CA 54.781 54.781 56.022 -1.241 RESID 72 (E): CB 30.008 30.008 29.003 1.005 RESID 72 (E): H 8.705 8.705 8.540 0.165 RESID 73 (G): N 110.370 110.370 113.688 -3.318 RESID 73 (G): C 173.736 173.736 174.028 -0.292 RESID 73 (G): CA 45.264 45.264 45.716 -0.452 RESID 73 (G): H 8.441 8.441 8.228 0.213 N HA C CA CB H RESID 3 (M): 0.554 ----- ----- 0.990 ----- 0.389 RESID 4 (S): 4.782 ----- 1.932 -0.385 ----- 0.256 RESID 5 (N): -0.497 ----- ----- 0.834 ----- 0.417 RESID 6 (V): 1.182 ----- -0.933 0.577 ----- -0.724 RESID 7 (V): -0.320 0.682 0.242 -1.679 1.730 -0.999 RESID 8 (K): 3.127 0.037 -1.058 -0.502 1.615 -0.680 RESID 9 (T): 5.845 -0.162 0.651 0.971 0.256 0.279 RESID 10 (Y): 2.762 0.145 -0.024 -0.718 -0.338 0.953 RESID 11 (D): -3.876 0.134 0.680 -0.708 0.936 0.017 RESID 12 (L): -2.323 0.346 0.248 -1.534 -1.717 0.679 RESID 13 (Q): -0.188 -0.222 -0.622 0.568 -0.481 -0.129 RESID 14 (D): -1.964 -0.162 0.509 -1.070 -0.499 -0.428 RESID 15 (G): 1.527 ----- -0.537 -0.580 ----- 0.122 RESID 16 (S): -1.476 -0.477 -0.970 -0.209 0.195 0.020 RESID 17 (K): -0.149 0.165 0.612 -0.493 1.807 1.261 RESID 18 (V): -4.536 0.186 8.317 -2.990 1.158 0.188 RESID 19 (H): 4.226 -0.176 0.704 0.025 0.806 -0.079 RESID 20 (V): 0.886 -0.252 2.564 0.947 -0.946 1.865 RESID 21 (F): 2.011 0.207 0.606 1.632 0.732 0.597 RESID 22 (K): 0.874 -0.195 -0.998 1.097 0.502 -0.350 RESID 23 (D): -1.524 -0.083 0.090 -0.542 -1.105 -0.021 RESID 24 (G): 1.251 ----- -0.191 -0.259 ----- 0.708 RESID 25 (K): -1.630 0.096 -0.304 0.317 0.464 0.137 RESID 26 (M): -4.328 1.441 -0.598 -1.156 1.738 -0.079 RESID 27 (G): -0.743 ----- 10.779 -0.630 ----- 0.814 RESID 28 (M): -5.074 0.641 -0.792 -1.806 -1.236 -0.268 RESID 29 (E): -1.899 0.425 0.090 -0.277 3.122 0.923 RESID 30 (N): -3.377 -0.063 0.519 -0.973 -0.041 0.859 RESID 31 (K): -4.099 -0.328 -0.601 0.406 0.388 -0.220 RESID 32 (F): -1.653 0.330 0.098 -1.147 -0.093 -0.471 RESID 33 (G): 0.754 ----- -0.216 0.361 ----- 0.280 RESID 34 (K): -3.906 -0.031 0.126 -0.820 0.058 -0.565 RESID 35 (S): -3.277 0.614 -0.312 -1.929 0.362 -0.138 RESID 36 (M): -6.560 0.165 -1.934 0.512 2.127 -0.111 RESID 37 (N): -1.776 -0.072 1.190 0.924 2.250 -0.030 RESID 38 (M): -4.199 -0.236 ----- 1.609 4.461 0.135 RESID 39 (P): ----- -0.178 -0.327 0.417 -0.244 ----- RESID 40 (E): -2.273 -0.514 0.689 0.503 0.918 -0.421 RESID 41 (G): -2.334 ----- -0.148 -0.094 ----- 0.824 RESID 42 (K): -3.869 -0.050 -0.730 -0.138 0.699 -0.817 RESID 43 (V): -0.463 0.251 -0.330 -0.652 0.251 0.393 RESID 44 (M): -0.808 -0.226 -1.194 -1.037 -1.004 0.066 RESID 45 (E): -2.277 -0.038 0.170 0.915 -0.794 -0.129 RESID 46 (T): -0.487 -0.311 -0.170 0.583 -0.674 0.661 RESID 47 (R): -2.949 -0.055 -1.174 -0.290 -0.348 0.182 RESID 48 (D): -1.193 0.173 -0.702 -0.585 0.099 -0.381 RESID 49 (G): -0.439 ----- -0.083 -0.007 ----- -0.030 RESID 50 (T): 0.751 -0.241 -0.262 1.330 -0.808 -0.350 RESID 51 (K): -5.315 0.547 0.101 -1.299 0.883 -0.058 RESID 52 (I): 0.211 -0.288 0.288 0.222 1.098 -0.159 RESID 53 (I): 6.751 -0.262 0.912 1.773 -2.173 0.122 RESID 54 (M): -0.370 -0.050 -1.009 1.754 0.855 -0.113 RESID 55 (K): -20.761 0.334 -2.601 -3.269 1.425 0.570 RESID 56 (G): 6.751 ----- 6.974 -0.585 ----- 0.827 RESID 57 (N): -7.290 0.178 1.465 0.369 -1.702 0.679 RESID 58 (E): 3.240 0.149 -0.590 -0.544 0.268 0.971 RESID 59 (I): 0.921 -0.254 0.150 0.483 -0.170 0.091 RESID 60 (F): 0.533 0.279 1.528 0.594 0.660 -0.090 RESID 61 (R): -0.706 0.118 2.064 0.852 2.814 1.630 RESID 62 (L): 1.882 ----- ----- -0.187 -1.228 0.461 RESID 70 (H): ----- ----- 3.472 ----- ----- ----- RESID 71 (S): 7.303 ----- -0.137 -0.016 ----- 0.864 RESID 72 (E): -2.641 ----- -0.510 -1.241 1.005 0.165 RESID 73 (G): -3.318 ----- -0.292 -0.452 ----- 0.213 DATA CS_STAT_INFO N RMS: 4.161 ppm Count: 63 Average Difference: 1.022 +/- 4.066 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 64 Average Difference: -0.094 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 2.211 ppm Count: 60 Average Difference: -0.457 +/- 2.182 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 64 Average Difference: 0.134 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 50 Average Difference: -0.402 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 63 Average Difference: -0.194 +/- 0.563 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 123.952 -6.662 RESID 2 (D): CA 55.038 55.038 53.668 1.370 RESID 2 (D): H 8.582 8.582 8.196 0.386 RESID 3 (M): N 117.021 117.021 117.464 -0.443 RESID 3 (M): CA 58.045 58.045 57.717 0.328 RESID 3 (M): H 8.539 8.539 8.441 0.098 RESID 4 (S): N 121.274 121.274 113.818 7.456 RESID 4 (S): C 176.458 176.458 174.824 1.634 RESID 4 (S): CA 59.826 59.826 60.571 -0.745 RESID 4 (S): H 8.699 8.699 8.242 0.457 RESID 5 (N): N 115.377 115.377 116.481 -1.104 RESID 5 (N): CA 53.214 53.214 54.516 -1.302 RESID 5 (N): H 8.125 8.125 7.949 0.176 RESID 6 (V): N 121.274 121.274 121.407 -0.133 RESID 6 (V): C 175.755 175.755 175.019 0.736 RESID 6 (V): CA 63.534 63.534 63.715 -0.181 RESID 6 (V): H 7.572 7.572 8.324 -0.752 RESID 7 (V): N 125.259 125.259 124.992 0.267 RESID 7 (V): HA 4.296 4.296 4.274 0.022 RESID 7 (V): C 175.602 175.602 174.550 1.052 RESID 7 (V): CA 63.725 63.725 61.500 2.225 RESID 7 (V): CB 32.784 32.784 32.075 0.709 RESID 7 (V): H 8.572 8.572 8.101 0.471 RESID 8 (K): N 121.875 121.875 127.078 -5.203 RESID 8 (K): HA 4.338 4.338 4.482 -0.144 RESID 8 (K): C 172.743 172.743 174.460 -1.717 RESID 8 (K): CA 55.507 55.507 55.254 0.253 RESID 8 (K): CB 36.176 36.176 33.985 2.191 RESID 8 (K): H 7.437 7.437 8.421 -0.984 RESID 9 (T): N 121.187 121.187 117.094 4.093 RESID 9 (T): HA 5.106 5.106 4.440 0.666 RESID 9 (T): C 173.660 173.660 172.577 1.083 RESID 9 (T): CA 61.928 61.928 60.843 1.085 RESID 9 (T): CB 71.703 71.703 70.408 1.295 RESID 9 (T): H 8.041 8.041 8.036 0.005 RESID 10 (Y): N 123.795 123.795 122.704 1.091 RESID 10 (Y): HA 4.786 4.786 4.718 0.068 RESID 10 (Y): C 174.684 174.684 174.215 0.469 RESID 10 (Y): CA 56.348 56.348 56.433 -0.085 RESID 10 (Y): CB 40.274 40.274 40.696 -0.422 RESID 10 (Y): H 9.078 9.078 7.991 1.087 RESID 11 (D): N 123.002 123.002 125.395 -2.393 RESID 11 (D): HA 4.755 4.755 4.544 0.211 RESID 11 (D): C 176.137 176.137 175.771 0.366 RESID 11 (D): CA 54.666 54.666 55.310 -0.644 RESID 11 (D): CB 41.695 41.695 40.338 1.357 RESID 11 (D): H 8.814 8.814 8.749 0.065 RESID 12 (L): N 121.896 121.896 123.877 -1.981 RESID 12 (L): HA 4.807 4.807 4.519 0.288 RESID 12 (L): C 179.072 179.072 178.619 0.453 RESID 12 (L): CA 53.940 53.940 55.718 -1.778 RESID 12 (L): CB 40.984 40.984 43.170 -2.186 RESID 12 (L): H 8.606 8.606 8.221 0.385 RESID 13 (Q): N 119.615 119.615 122.899 -3.284 RESID 13 (Q): HA 3.977 3.977 4.146 -0.169 RESID 13 (Q): C 175.923 175.923 176.765 -0.842 RESID 13 (Q): CA 58.488 58.488 58.323 0.165 RESID 13 (Q): CB 28.270 28.270 28.558 -0.288 RESID 13 (Q): H 8.360 8.360 8.702 -0.342 RESID 14 (D): N 115.289 115.289 118.030 -2.741 RESID 14 (D): HA 4.487 4.487 4.610 -0.123 RESID 14 (D): C 177.161 177.161 176.823 0.338 RESID 14 (D): CA 53.405 53.405 53.206 0.199 RESID 14 (D): CB 39.879 39.879 40.371 -0.492 RESID 14 (D): H 7.843 7.843 7.940 -0.097 RESID 15 (G): N 107.917 107.917 107.200 0.717 RESID 15 (G): C 174.333 174.333 174.193 0.140 RESID 15 (G): CA 45.188 45.188 46.005 -0.817 RESID 15 (G): H 7.799 7.799 7.859 -0.060 RESID 16 (S): N 116.054 116.054 116.639 -0.585 RESID 16 (S): HA 4.405 4.405 4.646 -0.241 RESID 16 (S): C 172.146 172.146 173.341 -1.195 RESID 16 (S): CA 58.450 58.450 58.424 0.026 RESID 16 (S): CB 64.517 64.517 64.700 -0.183 RESID 16 (S): H 7.927 7.927 7.666 0.261 RESID 17 (K): N 117.434 117.434 117.125 0.309 RESID 17 (K): HA 5.183 5.183 5.001 0.182 RESID 17 (K): C 175.724 175.724 174.672 1.052 RESID 17 (K): CA 55.049 55.049 55.615 -0.567 RESID 17 (K): CB 37.668 37.668 36.179 1.489 RESID 17 (K): H 9.127 9.127 8.156 0.971 RESID 18 (V): N 117.543 117.543 118.362 -0.819 RESID 18 (V): HA 5.015 5.015 4.979 0.036 RESID 18 (V): C 183.445 183.445 175.581 7.864 RESID 18 (V): CA 58.679 58.679 60.786 -2.107 RESID 18 (V): CB 34.509 34.509 33.324 1.185 RESID 18 (V): H 8.580 8.580 8.149 0.431 RESID 19 (H): N 128.371 128.371 124.238 4.133 RESID 19 (H): HA 5.006 5.006 5.006 0.000 RESID 19 (H): C 174.302 174.302 173.747 0.555 RESID 19 (H): CA 54.590 54.590 53.326 1.264 RESID 19 (H): CB 33.087 33.087 31.034 2.053 RESID 19 (H): H 8.901 8.901 8.705 0.196 RESID 20 (V): N 123.150 123.150 120.490 2.660 RESID 20 (V): HA 4.446 4.446 4.573 -0.127 RESID 20 (V): C 176.045 176.045 173.721 2.324 RESID 20 (V): CA 61.508 61.508 60.689 0.819 RESID 20 (V): CB 32.614 32.614 33.620 -1.006 RESID 20 (V): H 9.351 9.351 7.957 1.394 RESID 21 (F): N 124.942 124.942 124.396 0.546 RESID 21 (F): HA 4.886 4.886 4.691 0.195 RESID 21 (F): C 178.613 178.613 177.759 0.854 RESID 21 (F): CA 58.718 58.718 57.327 1.391 RESID 21 (F): CB 40.669 40.669 39.904 0.765 RESID 21 (F): H 9.324 9.324 8.463 0.861 RESID 22 (K): N 122.104 122.104 120.825 1.279 RESID 22 (K): HA 3.939 3.939 4.143 -0.204 RESID 22 (K): C 175.969 175.969 176.483 -0.514 RESID 22 (K): CA 59.864 59.864 58.432 1.432 RESID 22 (K): CB 32.614 32.614 32.112 0.502 RESID 22 (K): H 8.411 8.411 8.809 -0.398 RESID 23 (D): N 114.797 114.797 117.437 -2.640 RESID 23 (D): HA 4.489 4.489 4.607 -0.118 RESID 23 (D): C 176.794 176.794 176.808 -0.014 RESID 23 (D): CA 53.405 53.405 54.296 -0.891 RESID 23 (D): CB 39.642 39.642 40.441 -0.799 RESID 23 (D): H 8.006 8.006 8.127 -0.121 RESID 24 (G): N 109.105 109.105 108.437 0.668 RESID 24 (G): C 173.844 173.844 173.982 -0.138 RESID 24 (G): CA 44.996 44.996 45.379 -0.383 RESID 24 (G): H 8.346 8.346 7.554 0.792 RESID 25 (K): N 117.557 117.557 120.562 -3.005 RESID 25 (K): HA 4.354 4.354 4.359 -0.005 RESID 25 (K): C 175.862 175.862 176.589 -0.727 RESID 25 (K): CA 56.178 56.178 55.995 0.183 RESID 25 (K): CB 33.640 33.640 33.154 0.486 RESID 25 (K): H 7.584 7.584 7.992 -0.408 RESID 26 (M): N 116.628 116.628 119.678 -3.050 RESID 26 (M): HA 5.995 5.995 4.653 1.342 RESID 26 (M): C 175.724 175.724 176.527 -0.803 RESID 26 (M): CA 55.469 55.469 56.127 -0.658 RESID 26 (M): CB 36.562 36.562 34.739 1.823 RESID 26 (M): H 8.599 8.599 8.649 -0.050 RESID 27 (G): N 104.570 104.570 105.645 -1.075 RESID 27 (G): C 183.552 183.552 173.453 10.099 RESID 27 (G): CA 44.461 44.461 44.932 -0.471 RESID 27 (G): H 9.063 9.063 8.288 0.775 RESID 28 (M): N 119.860 119.860 123.006 -3.146 RESID 28 (M): HA 5.302 5.302 4.448 0.854 RESID 28 (M): C 173.431 173.431 175.684 -2.253 RESID 28 (M): CA 52.106 52.106 55.669 -3.563 RESID 28 (M): CB 31.508 31.508 32.828 -1.320 RESID 28 (M): H 8.751 8.751 8.934 -0.183 RESID 29 (E): N 123.440 123.440 120.825 2.615 RESID 29 (E): HA 5.007 5.007 4.687 0.320 RESID 29 (E): C 175.479 175.479 174.957 0.522 RESID 29 (E): CA 54.099 54.099 55.787 -1.688 RESID 29 (E): CB 34.430 34.430 32.464 1.966 RESID 29 (E): H 8.904 8.904 8.369 0.535 RESID 30 (N): N 123.219 123.219 125.721 -2.502 RESID 30 (N): HA 4.623 4.623 4.977 -0.354 RESID 30 (N): C 176.886 176.886 176.806 0.080 RESID 30 (N): CA 51.418 51.418 51.546 -0.128 RESID 30 (N): CB 39.168 39.168 39.895 -0.727 RESID 30 (N): H 9.339 9.339 8.911 0.428 RESID 31 (K): N 116.491 116.491 120.768 -4.277 RESID 31 (K): HA 3.942 3.942 4.156 -0.214 RESID 31 (K): C 175.663 175.663 176.327 -0.664 RESID 31 (K): CA 58.106 58.106 57.743 0.362 RESID 31 (K): CB 31.429 31.429 31.221 0.207 RESID 31 (K): H 8.512 8.512 8.849 -0.337 RESID 32 (F): N 117.885 117.885 119.239 -1.354 RESID 32 (F): HA 4.755 4.755 4.528 0.227 RESID 32 (F): C 176.060 176.060 176.061 -0.001 RESID 32 (F): CA 56.577 56.577 57.433 -0.856 RESID 32 (F): CB 38.852 38.852 38.665 0.187 RESID 32 (F): H 7.507 7.507 7.927 -0.420 RESID 33 (G): N 108.245 108.245 108.812 -0.567 RESID 33 (G): C 173.828 173.828 173.634 0.194 RESID 33 (G): CA 45.646 45.646 45.737 -0.091 RESID 33 (G): H 8.062 8.062 7.838 0.224 RESID 34 (K): N 117.724 117.724 117.800 -0.076 RESID 34 (K): HA 4.642 4.642 4.873 -0.231 RESID 34 (K): C 175.862 175.862 174.735 1.127 RESID 34 (K): CA 53.061 53.061 53.700 -0.639 RESID 34 (K): CB 34.193 34.193 35.952 -1.759 RESID 34 (K): H 7.561 7.561 8.259 -0.698 RESID 35 (S): N 117.079 117.079 114.661 2.418 RESID 35 (S): HA 5.001 5.001 4.502 0.499 RESID 35 (S): C 174.210 174.210 174.071 0.139 RESID 35 (S): CA 57.953 57.953 57.452 0.501 RESID 35 (S): CB 64.043 64.043 64.158 -0.115 RESID 35 (S): H 8.588 8.588 8.503 0.085 RESID 36 (M): N 117.966 117.966 120.484 -2.518 RESID 36 (M): HA 4.765 4.765 4.503 0.262 RESID 36 (M): C 173.461 173.461 174.445 -0.984 RESID 36 (M): CA 54.055 54.055 53.996 0.059 RESID 36 (M): CB 36.009 36.009 35.979 0.030 RESID 36 (M): H 8.044 8.044 8.278 -0.234 RESID 37 (N): N 122.101 122.101 123.913 -1.812 RESID 37 (N): HA 4.695 4.695 4.481 0.214 RESID 37 (N): C 175.770 175.770 174.547 1.223 RESID 37 (N): CA 54.017 54.017 53.853 0.164 RESID 37 (N): CB 40.984 40.984 39.176 1.808 RESID 37 (N): H 8.753 8.753 8.450 0.303 RESID 38 (M): N 122.627 122.627 126.816 -4.189 RESID 38 (M): HA 4.623 4.623 4.843 -0.220 RESID 38 (M): CA 54.093 54.093 52.079 2.014 RESID 38 (M): CB 38.708 38.708 36.108 2.600 RESID 38 (M): H 8.133 8.133 8.585 -0.452 RESID 39 (P): HA 4.280 4.280 4.895 -0.615 RESID 39 (P): C 175.831 175.831 176.695 -0.864 RESID 39 (P): CA 62.654 62.654 61.962 0.692 RESID 39 (P): CB 32.456 32.456 32.230 0.226 RESID 40 (E): N 120.437 120.437 122.416 -1.979 RESID 40 (E): HA 3.696 3.696 4.001 -0.305 RESID 40 (E): C 177.757 177.757 177.259 0.498 RESID 40 (E): CA 57.800 57.800 57.616 0.184 RESID 40 (E): CB 30.008 30.008 28.952 1.056 RESID 40 (E): H 8.322 8.322 8.569 -0.247 RESID 41 (G): N 112.092 112.092 112.995 -0.903 RESID 41 (G): C 173.935 173.935 174.404 -0.469 RESID 41 (G): CA 44.805 44.805 44.765 0.040 RESID 41 (G): H 9.188 9.188 8.558 0.630 RESID 42 (K): N 120.325 120.325 124.314 -3.989 RESID 42 (K): HA 4.248 4.248 4.261 -0.013 RESID 42 (K): C 175.755 175.755 176.760 -1.005 RESID 42 (K): CA 55.698 55.698 55.939 -0.241 RESID 42 (K): CB 32.851 32.851 31.827 1.024 RESID 42 (K): H 6.967 6.967 7.740 -0.773 RESID 43 (V): N 124.724 124.724 125.224 -0.500 RESID 43 (V): HA 3.977 3.977 3.784 0.193 RESID 43 (V): C 175.770 175.770 176.160 -0.390 RESID 43 (V): CA 63.610 63.610 63.538 0.073 RESID 43 (V): CB 31.982 31.982 31.776 0.205 RESID 43 (V): H 8.572 8.572 8.102 0.470 RESID 44 (M): N 127.278 127.278 127.582 -0.304 RESID 44 (M): HA 4.545 4.545 4.791 -0.246 RESID 44 (M): C 173.522 173.522 174.751 -1.229 RESID 44 (M): CA 53.558 53.558 54.486 -0.928 RESID 44 (M): CB 34.351 34.351 35.185 -0.834 RESID 44 (M): H 8.963 8.963 8.616 0.347 RESID 45 (E): N 122.374 122.374 123.621 -1.247 RESID 45 (E): HA 5.109 5.109 5.125 -0.016 RESID 45 (E): C 176.320 176.320 176.657 -0.337 RESID 45 (E): CA 54.743 54.743 53.977 0.765 RESID 45 (E): CB 31.982 31.982 32.202 -0.220 RESID 45 (E): H 8.668 8.668 8.772 -0.104 RESID 46 (T): N 116.696 116.696 118.257 -1.561 RESID 46 (T): HA 4.757 4.757 4.945 -0.188 RESID 46 (T): C 176.657 176.657 177.024 -0.367 RESID 46 (T): CA 61.317 61.317 60.773 0.544 RESID 46 (T): CB 70.203 70.203 70.799 -0.596 RESID 46 (T): H 9.083 9.083 8.157 0.926 RESID 47 (R): N 119.546 119.546 122.050 -2.504 RESID 47 (R): HA 4.016 4.016 4.018 -0.002 RESID 47 (R): C 176.519 176.519 177.172 -0.653 RESID 47 (R): CA 59.291 59.291 59.088 0.203 RESID 47 (R): CB 29.692 29.692 29.534 0.158 RESID 47 (R): H 8.580 8.580 8.787 -0.207 RESID 48 (D): N 114.579 114.579 118.195 -3.616 RESID 48 (D): HA 4.709 4.709 4.608 0.101 RESID 48 (D): C 176.519 176.519 176.414 0.105 RESID 48 (D): CA 53.443 53.443 53.777 -0.334 RESID 48 (D): CB 40.432 40.432 40.912 -0.480 RESID 48 (D): H 7.884 7.884 7.946 -0.062 RESID 49 (G): N 107.958 107.958 108.134 -0.176 RESID 49 (G): C 174.547 174.547 174.634 -0.087 RESID 49 (G): CA 45.264 45.264 45.167 0.097 RESID 49 (G): H 7.838 7.838 8.051 -0.213 RESID 50 (T): N 118.527 118.527 117.209 1.318 RESID 50 (T): HA 4.100 4.100 4.354 -0.254 RESID 50 (T): C 173.339 173.339 174.107 -0.768 RESID 50 (T): CA 63.381 63.381 62.912 0.469 RESID 50 (T): CB 68.781 68.781 69.682 -0.901 RESID 50 (T): H 7.783 7.783 8.252 -0.469 RESID 51 (K): N 125.284 125.284 129.165 -3.881 RESID 51 (K): HA 5.071 5.071 4.423 0.648 RESID 51 (K): C 176.137 176.137 176.066 0.071 RESID 51 (K): CA 55.087 55.087 56.191 -1.104 RESID 51 (K): CB 33.324 33.324 32.782 0.541 RESID 51 (K): H 8.569 8.569 8.584 -0.015 RESID 52 (I): N 123.781 123.781 123.756 0.025 RESID 52 (I): HA 4.172 4.172 4.469 -0.297 RESID 52 (I): C 174.730 174.730 174.506 0.224 RESID 52 (I): CA 59.559 59.559 59.775 -0.216 RESID 52 (I): CB 41.853 41.853 40.465 1.389 RESID 52 (I): H 8.887 8.887 8.124 0.763 RESID 53 (I): N 128.421 128.421 124.728 3.693 RESID 53 (I): HA 4.081 4.081 4.299 -0.218 RESID 53 (I): C 176.412 176.412 175.533 0.879 RESID 53 (I): CA 60.476 60.476 59.006 1.470 RESID 53 (I): CB 37.431 37.431 38.250 -0.819 RESID 53 (I): H 8.567 8.567 8.516 0.051 RESID 54 (M): N 126.582 126.582 127.301 -0.719 RESID 54 (M): HA 4.282 4.282 4.337 -0.055 RESID 54 (M): C 174.547 174.547 175.852 -1.305 RESID 54 (M): CA 56.424 56.424 55.340 1.084 RESID 54 (M): CB 31.587 31.587 31.540 0.047 RESID 54 (M): H 8.886 8.886 8.682 0.204 RESID 55 (K): N 106.838 106.838 127.269 -20.431 RESID 55 (K): HA 4.704 4.704 4.395 0.309 RESID 55 (K): C 175.051 175.051 177.312 -2.261 RESID 55 (K): CA 55.431 55.431 57.685 -2.254 RESID 55 (K): CB 34.193 34.193 33.148 1.044 RESID 55 (K): H 8.559 8.559 7.810 0.749 RESID 56 (G): N 113.486 113.486 107.318 6.168 RESID 56 (G): C 181.029 181.029 173.770 7.259 RESID 56 (G): CA 44.461 44.461 44.114 0.347 RESID 56 (G): H 9.317 9.317 8.313 1.004 RESID 57 (N): N 112.557 112.557 119.816 -7.259 RESID 57 (N): HA 4.730 4.730 4.555 0.175 RESID 57 (N): C 177.023 177.023 176.252 0.771 RESID 57 (N): CA 53.978 53.978 54.153 -0.174 RESID 57 (N): CB 37.273 37.273 38.971 -1.698 RESID 57 (N): H 8.732 8.732 7.778 0.954 RESID 58 (E): N 123.440 123.440 121.455 1.985 RESID 58 (E): HA 4.374 4.374 4.545 -0.171 RESID 58 (E): C 176.244 176.244 177.214 -0.970 RESID 58 (E): CA 54.743 54.743 55.175 -0.432 RESID 58 (E): CB 27.797 27.797 27.637 0.160 RESID 58 (E): H 9.124 9.124 8.402 0.722 RESID 59 (I): N 120.912 120.912 117.552 3.360 RESID 59 (I): HA 3.627 3.627 3.742 -0.115 RESID 59 (I): C 177.360 177.360 176.846 0.514 RESID 59 (I): CA 64.833 64.833 63.804 1.029 RESID 59 (I): CB 37.826 37.826 37.369 0.457 RESID 59 (I): H 7.703 7.703 7.901 -0.198 RESID 60 (F): N 119.669 119.669 119.561 0.108 RESID 60 (F): HA 4.483 4.483 4.232 0.251 RESID 60 (F): C 178.889 178.889 177.387 1.502 RESID 60 (F): CA 60.514 60.514 61.137 -0.623 RESID 60 (F): CB 38.063 38.063 38.384 -0.321 RESID 60 (F): H 7.934 7.934 7.737 0.197 RESID 61 (R): N 119.587 119.587 116.598 2.989 RESID 61 (R): HA 4.037 4.037 3.924 0.113 RESID 61 (R): C 180.051 180.051 177.828 2.223 RESID 61 (R): CA 58.832 58.832 57.839 0.993 RESID 61 (R): CB 31.597 31.597 29.154 2.442 RESID 61 (R): H 8.133 8.133 8.115 0.018 RESID 62 (L): N 121.008 121.008 119.533 1.475 RESID 62 (L): CA 57.227 57.227 56.596 0.631 RESID 62 (L): CB 41.236 41.236 42.402 -1.166 RESID 62 (L): H 8.517 8.517 7.883 0.634 RESID 70 (H): C 177.253 177.253 173.734 3.519 RESID 71 (S): N 121.301 121.301 113.478 7.823 RESID 71 (S): C 173.461 173.461 175.398 -1.937 RESID 71 (S): CA 58.259 58.259 58.730 -0.471 RESID 71 (S): H 8.652 8.652 8.235 0.417 RESID 72 (E): N 122.601 122.601 123.279 -0.678 RESID 72 (E): C 176.916 176.916 178.301 -1.385 RESID 72 (E): CA 54.781 54.781 57.490 -2.709 RESID 72 (E): CB 30.008 30.008 30.134 -0.126 RESID 72 (E): H 8.705 8.705 8.547 0.158 RESID 73 (G): N 110.370 110.370 107.623 2.747 RESID 73 (G): C 173.736 173.736 174.817 -1.081 RESID 73 (G): CA 45.264 45.264 45.540 -0.276 RESID 73 (G): H 8.441 8.441 8.365 0.076 N HA C CA CB H RESID 3 (M): -0.443 ----- ----- 0.328 ----- 0.098 RESID 4 (S): 7.456 ----- 1.634 -0.745 ----- 0.457 RESID 5 (N): -1.104 ----- ----- -1.302 ----- 0.176 RESID 6 (V): -0.133 ----- 0.736 -0.181 ----- -0.752 RESID 7 (V): 0.267 0.022 1.052 2.225 0.709 0.471 RESID 8 (K): -5.203 -0.144 -1.717 0.253 2.191 -0.984 RESID 9 (T): 4.093 0.666 1.083 1.085 1.295 0.005 RESID 10 (Y): 1.091 0.068 0.469 -0.085 -0.422 1.087 RESID 11 (D): -2.393 0.211 0.366 -0.644 1.357 0.065 RESID 12 (L): -1.981 0.288 0.453 -1.778 -2.186 0.385 RESID 13 (Q): -3.284 -0.169 -0.842 0.165 -0.288 -0.342 RESID 14 (D): -2.741 -0.123 0.338 0.199 -0.492 -0.097 RESID 15 (G): 0.717 ----- 0.140 -0.817 ----- -0.060 RESID 16 (S): -0.585 -0.241 -1.195 0.026 -0.183 0.261 RESID 17 (K): 0.309 0.182 1.052 -0.567 1.489 0.971 RESID 18 (V): -0.819 0.036 7.864 -2.107 1.185 0.431 RESID 19 (H): 4.133 0.000 0.555 1.264 2.053 0.196 RESID 20 (V): 2.660 -0.127 2.324 0.819 -1.006 1.394 RESID 21 (F): 0.546 0.195 0.854 1.391 0.765 0.861 RESID 22 (K): 1.279 -0.204 -0.514 1.432 0.502 -0.398 RESID 23 (D): -2.640 -0.118 -0.014 -0.891 -0.799 -0.121 RESID 24 (G): 0.668 ----- -0.138 -0.383 ----- 0.792 RESID 25 (K): -3.005 -0.005 -0.727 0.183 0.486 -0.408 RESID 26 (M): -3.050 1.342 -0.803 -0.658 1.823 -0.050 RESID 27 (G): -1.075 ----- 10.099 -0.471 ----- 0.775 RESID 28 (M): -3.146 0.854 -2.253 -3.563 -1.320 -0.183 RESID 29 (E): 2.615 0.320 0.522 -1.688 1.966 0.535 RESID 30 (N): -2.502 -0.354 0.080 -0.128 -0.727 0.428 RESID 31 (K): -4.277 -0.214 -0.664 0.362 0.207 -0.337 RESID 32 (F): -1.354 0.227 -0.001 -0.856 0.187 -0.420 RESID 33 (G): -0.567 ----- 0.194 -0.091 ----- 0.224 RESID 34 (K): -0.076 -0.231 1.127 -0.639 -1.759 -0.698 RESID 35 (S): 2.418 0.499 0.139 0.501 -0.115 0.085 RESID 36 (M): -2.518 0.262 -0.984 0.059 0.030 -0.234 RESID 37 (N): -1.812 0.214 1.223 0.164 1.808 0.303 RESID 38 (M): -4.189 -0.220 ----- 2.014 2.600 -0.452 RESID 39 (P): ----- -0.615 -0.864 0.692 0.226 ----- RESID 40 (E): -1.979 -0.305 0.498 0.184 1.056 -0.247 RESID 41 (G): -0.903 ----- -0.469 0.040 ----- 0.630 RESID 42 (K): -3.989 -0.013 -1.005 -0.241 1.024 -0.773 RESID 43 (V): -0.500 0.193 -0.390 0.073 0.205 0.470 RESID 44 (M): -0.304 -0.246 -1.229 -0.928 -0.834 0.347 RESID 45 (E): -1.247 -0.016 -0.337 0.765 -0.220 -0.104 RESID 46 (T): -1.561 -0.188 -0.367 0.544 -0.596 0.926 RESID 47 (R): -2.504 -0.002 -0.653 0.203 0.158 -0.207 RESID 48 (D): -3.616 0.101 0.105 -0.334 -0.480 -0.062 RESID 49 (G): -0.176 ----- -0.087 0.097 ----- -0.213 RESID 50 (T): 1.318 -0.254 -0.768 0.469 -0.901 -0.469 RESID 51 (K): -3.881 0.648 0.071 -1.104 0.541 -0.015 RESID 52 (I): 0.025 -0.297 0.224 -0.216 1.389 0.763 RESID 53 (I): 3.693 -0.218 0.879 1.470 -0.819 0.051 RESID 54 (M): -0.719 -0.055 -1.305 1.084 0.047 0.204 RESID 55 (K): -20.431 0.309 -2.261 -2.254 1.044 0.749 RESID 56 (G): 6.168 ----- 7.259 0.347 ----- 1.004 RESID 57 (N): -7.259 0.175 0.771 -0.174 -1.698 0.954 RESID 58 (E): 1.985 -0.171 -0.970 -0.432 0.160 0.722 RESID 59 (I): 3.360 -0.115 0.514 1.029 0.457 -0.198 RESID 60 (F): 0.108 0.251 1.502 -0.623 -0.321 0.197 RESID 61 (R): 2.989 0.113 2.223 0.993 2.442 0.018 RESID 62 (L): 1.475 ----- ----- 0.631 -1.166 0.634 RESID 70 (H): ----- ----- 3.519 ----- ----- ----- RESID 71 (S): 7.823 ----- -1.937 -0.471 ----- 0.417 RESID 72 (E): -0.678 ----- -1.385 -2.709 -0.126 0.158 RESID 73 (G): 2.747 ----- -1.081 -0.276 ----- 0.076 DATA CS_STAT_INFO N RMS: 3.953 ppm Count: 63 Average Difference: 0.720 +/- 3.918 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 64 Average Difference: -0.108 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 2.189 ppm Count: 60 Average Difference: -0.415 +/- 2.167 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 64 Average Difference: 0.076 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 50 Average Difference: -0.259 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 63 Average Difference: -0.173 +/- 0.505 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 121.480 -4.190 RESID 2 (D): CA 55.038 55.038 54.347 0.690 RESID 2 (D): H 8.582 8.582 7.920 0.662 RESID 3 (M): N 117.021 117.021 119.820 -2.799 RESID 3 (M): CA 58.045 58.045 57.467 0.578 RESID 3 (M): H 8.539 8.539 8.461 0.078 RESID 4 (S): N 121.274 121.274 113.600 7.674 RESID 4 (S): C 176.458 176.458 175.003 1.455 RESID 4 (S): CA 59.826 59.826 60.465 -0.639 RESID 4 (S): H 8.699 8.699 8.210 0.489 RESID 5 (N): N 115.377 115.377 116.662 -1.285 RESID 5 (N): CA 53.214 53.214 53.244 -0.030 RESID 5 (N): H 8.125 8.125 8.145 -0.020 RESID 6 (V): N 121.274 121.274 119.401 1.873 RESID 6 (V): C 175.755 175.755 174.863 0.892 RESID 6 (V): CA 63.534 63.534 61.206 2.328 RESID 6 (V): H 7.572 7.572 8.254 -0.682 RESID 7 (V): N 125.259 125.259 120.336 4.923 RESID 7 (V): HA 4.296 4.296 3.830 0.466 RESID 7 (V): C 175.602 175.602 174.532 1.070 RESID 7 (V): CA 63.725 63.725 63.418 0.307 RESID 7 (V): CB 32.784 32.784 31.560 1.224 RESID 7 (V): H 8.572 8.572 8.360 0.212 RESID 8 (K): N 121.875 121.875 124.458 -2.583 RESID 8 (K): HA 4.338 4.338 4.285 0.053 RESID 8 (K): C 172.743 172.743 174.302 -1.559 RESID 8 (K): CA 55.507 55.507 56.404 -0.897 RESID 8 (K): CB 36.176 36.176 34.830 1.346 RESID 8 (K): H 7.437 7.437 8.402 -0.965 RESID 9 (T): N 121.187 121.187 120.781 0.406 RESID 9 (T): HA 5.106 5.106 4.958 0.148 RESID 9 (T): C 173.660 173.660 172.956 0.704 RESID 9 (T): CA 61.928 61.928 61.676 0.252 RESID 9 (T): CB 71.703 71.703 70.093 1.610 RESID 9 (T): H 8.041 8.041 7.866 0.175 RESID 10 (Y): N 123.795 123.795 126.172 -2.377 RESID 10 (Y): HA 4.786 4.786 4.571 0.215 RESID 10 (Y): C 174.684 174.684 175.034 -0.350 RESID 10 (Y): CA 56.348 56.348 56.484 -0.136 RESID 10 (Y): CB 40.274 40.274 39.231 1.043 RESID 10 (Y): H 9.078 9.078 8.200 0.878 RESID 11 (D): N 123.002 123.002 126.344 -3.342 RESID 11 (D): HA 4.755 4.755 4.583 0.172 RESID 11 (D): C 176.137 176.137 175.503 0.634 RESID 11 (D): CA 54.666 54.666 54.513 0.153 RESID 11 (D): CB 41.695 41.695 39.929 1.766 RESID 11 (D): H 8.814 8.814 8.958 -0.144 RESID 12 (L): N 121.896 121.896 123.307 -1.411 RESID 12 (L): HA 4.807 4.807 4.310 0.497 RESID 12 (L): C 179.072 179.072 178.519 0.553 RESID 12 (L): CA 53.940 53.940 55.030 -1.090 RESID 12 (L): CB 40.984 40.984 42.888 -1.904 RESID 12 (L): H 8.606 8.606 7.801 0.805 RESID 13 (Q): N 119.615 119.615 121.486 -1.871 RESID 13 (Q): HA 3.977 3.977 4.198 -0.221 RESID 13 (Q): C 175.923 175.923 176.449 -0.526 RESID 13 (Q): CA 58.488 58.488 58.124 0.364 RESID 13 (Q): CB 28.270 28.270 28.663 -0.393 RESID 13 (Q): H 8.360 8.360 8.671 -0.311 RESID 14 (D): N 115.289 115.289 119.169 -3.880 RESID 14 (D): HA 4.487 4.487 4.717 -0.230 RESID 14 (D): C 177.161 177.161 176.866 0.295 RESID 14 (D): CA 53.405 53.405 53.705 -0.300 RESID 14 (D): CB 39.879 39.879 39.913 -0.034 RESID 14 (D): H 7.843 7.843 8.337 -0.494 RESID 15 (G): N 107.917 107.917 106.984 0.933 RESID 15 (G): C 174.333 174.333 173.825 0.508 RESID 15 (G): CA 45.188 45.188 45.434 -0.246 RESID 15 (G): H 7.799 7.799 7.638 0.161 RESID 16 (S): N 116.054 116.054 114.975 1.079 RESID 16 (S): HA 4.405 4.405 4.310 0.095 RESID 16 (S): C 172.146 172.146 173.186 -1.040 RESID 16 (S): CA 58.450 58.450 58.268 0.182 RESID 16 (S): CB 64.517 64.517 64.810 -0.293 RESID 16 (S): H 7.927 7.927 7.656 0.271 RESID 17 (K): N 117.434 117.434 119.467 -2.033 RESID 17 (K): HA 5.183 5.183 5.062 0.121 RESID 17 (K): C 175.724 175.724 175.486 0.238 RESID 17 (K): CA 55.049 55.049 55.844 -0.795 RESID 17 (K): CB 37.668 37.668 36.463 1.205 RESID 17 (K): H 9.127 9.127 7.662 1.465 RESID 18 (V): N 117.543 117.543 123.256 -5.713 RESID 18 (V): HA 5.015 5.015 4.723 0.292 RESID 18 (V): C 183.445 183.445 175.247 8.198 RESID 18 (V): CA 58.679 58.679 62.291 -3.611 RESID 18 (V): CB 34.509 34.509 32.975 1.534 RESID 18 (V): H 8.580 8.580 8.231 0.349 RESID 19 (H): N 128.371 128.371 122.501 5.870 RESID 19 (H): HA 5.006 5.006 5.036 -0.030 RESID 19 (H): C 174.302 174.302 173.430 0.872 RESID 19 (H): CA 54.590 54.590 54.339 0.251 RESID 19 (H): CB 33.087 33.087 32.587 0.500 RESID 19 (H): H 8.901 8.901 8.915 -0.014 RESID 20 (V): N 123.150 123.150 122.073 1.077 RESID 20 (V): HA 4.446 4.446 4.583 -0.137 RESID 20 (V): C 176.045 176.045 173.334 2.711 RESID 20 (V): CA 61.508 61.508 60.593 0.915 RESID 20 (V): CB 32.614 32.614 33.443 -0.829 RESID 20 (V): H 9.351 9.351 7.783 1.568 RESID 21 (F): N 124.942 124.942 121.148 3.794 RESID 21 (F): HA 4.886 4.886 4.756 0.130 RESID 21 (F): C 178.613 178.613 177.650 0.963 RESID 21 (F): CA 58.718 58.718 56.815 1.903 RESID 21 (F): CB 40.669 40.669 40.830 -0.161 RESID 21 (F): H 9.324 9.324 8.716 0.608 RESID 22 (K): N 122.104 122.104 118.610 3.494 RESID 22 (K): HA 3.939 3.939 4.165 -0.226 RESID 22 (K): C 175.969 175.969 176.613 -0.644 RESID 22 (K): CA 59.864 59.864 58.659 1.205 RESID 22 (K): CB 32.614 32.614 32.582 0.032 RESID 22 (K): H 8.411 8.411 8.549 -0.138 RESID 23 (D): N 114.797 114.797 116.400 -1.603 RESID 23 (D): HA 4.489 4.489 4.654 -0.165 RESID 23 (D): C 176.794 176.794 176.706 0.088 RESID 23 (D): CA 53.405 53.405 54.438 -1.033 RESID 23 (D): CB 39.642 39.642 39.640 0.002 RESID 23 (D): H 8.006 8.006 8.278 -0.272 RESID 24 (G): N 109.105 109.105 107.953 1.152 RESID 24 (G): C 173.844 173.844 174.539 -0.695 RESID 24 (G): CA 44.996 44.996 45.668 -0.672 RESID 24 (G): H 8.346 8.346 7.581 0.765 RESID 25 (K): N 117.557 117.557 120.228 -2.671 RESID 25 (K): HA 4.354 4.354 4.314 0.040 RESID 25 (K): C 175.862 175.862 176.622 -0.760 RESID 25 (K): CA 56.178 56.178 56.417 -0.239 RESID 25 (K): CB 33.640 33.640 33.177 0.463 RESID 25 (K): H 7.584 7.584 7.907 -0.323 RESID 26 (M): N 116.628 116.628 120.226 -3.598 RESID 26 (M): HA 5.995 5.995 4.518 1.477 RESID 26 (M): C 175.724 175.724 176.095 -0.371 RESID 26 (M): CA 55.469 55.469 56.475 -1.006 RESID 26 (M): CB 36.562 36.562 35.061 1.501 RESID 26 (M): H 8.599 8.599 8.660 -0.061 RESID 27 (G): N 104.570 104.570 105.917 -1.347 RESID 27 (G): C 183.552 183.552 172.881 10.671 RESID 27 (G): CA 44.461 44.461 44.892 -0.430 RESID 27 (G): H 9.063 9.063 8.292 0.771 RESID 28 (M): N 119.860 119.860 124.981 -5.121 RESID 28 (M): HA 5.302 5.302 4.650 0.652 RESID 28 (M): C 173.431 173.431 174.283 -0.852 RESID 28 (M): CA 52.106 52.106 53.774 -1.668 RESID 28 (M): CB 31.508 31.508 32.633 -1.125 RESID 28 (M): H 8.751 8.751 8.981 -0.230 RESID 29 (E): N 123.440 123.440 126.154 -2.714 RESID 29 (E): HA 5.007 5.007 4.599 0.408 RESID 29 (E): C 175.479 175.479 175.773 -0.294 RESID 29 (E): CA 54.099 54.099 54.653 -0.554 RESID 29 (E): CB 34.430 34.430 30.858 3.572 RESID 29 (E): H 8.904 8.904 7.923 0.981 RESID 30 (N): N 123.219 123.219 124.969 -1.750 RESID 30 (N): HA 4.623 4.623 4.701 -0.078 RESID 30 (N): C 176.886 176.886 176.009 0.877 RESID 30 (N): CA 51.418 51.418 53.239 -1.821 RESID 30 (N): CB 39.168 39.168 39.855 -0.687 RESID 30 (N): H 9.339 9.339 8.243 1.096 RESID 31 (K): N 116.491 116.491 118.503 -2.012 RESID 31 (K): HA 3.942 3.942 4.172 -0.230 RESID 31 (K): C 175.663 175.663 176.441 -0.778 RESID 31 (K): CA 58.106 58.106 57.961 0.145 RESID 31 (K): CB 31.429 31.429 31.538 -0.109 RESID 31 (K): H 8.512 8.512 8.488 0.024 RESID 32 (F): N 117.885 117.885 118.856 -0.971 RESID 32 (F): HA 4.755 4.755 4.596 0.159 RESID 32 (F): C 176.060 176.060 176.476 -0.416 RESID 32 (F): CA 56.577 56.577 57.269 -0.692 RESID 32 (F): CB 38.852 38.852 37.627 1.224 RESID 32 (F): H 7.507 7.507 7.654 -0.147 RESID 33 (G): N 108.245 108.245 106.102 2.143 RESID 33 (G): C 173.828 173.828 173.633 0.195 RESID 33 (G): CA 45.646 45.646 45.465 0.181 RESID 33 (G): H 8.062 8.062 7.806 0.256 RESID 34 (K): N 117.724 117.724 118.109 -0.385 RESID 34 (K): HA 4.642 4.642 4.622 0.020 RESID 34 (K): C 175.862 175.862 174.459 1.403 RESID 34 (K): CA 53.061 53.061 54.116 -1.055 RESID 34 (K): CB 34.193 34.193 36.294 -2.100 RESID 34 (K): H 7.561 7.561 7.506 0.055 RESID 35 (S): N 117.079 117.079 115.633 1.446 RESID 35 (S): HA 5.001 5.001 4.628 0.373 RESID 35 (S): C 174.210 174.210 174.032 0.178 RESID 35 (S): CA 57.953 57.953 57.873 0.080 RESID 35 (S): CB 64.043 64.043 64.010 0.033 RESID 35 (S): H 8.588 8.588 8.468 0.120 RESID 36 (M): N 117.966 117.966 127.289 -9.323 RESID 36 (M): HA 4.765 4.765 4.643 0.122 RESID 36 (M): C 173.461 173.461 174.656 -1.195 RESID 36 (M): CA 54.055 54.055 53.068 0.987 RESID 36 (M): CB 36.009 36.009 33.010 2.999 RESID 36 (M): H 8.044 8.044 8.291 -0.247 RESID 37 (N): N 122.101 122.101 126.123 -4.022 RESID 37 (N): HA 4.695 4.695 4.575 0.120 RESID 37 (N): C 175.770 175.770 174.578 1.192 RESID 37 (N): CA 54.017 54.017 53.667 0.350 RESID 37 (N): CB 40.984 40.984 38.487 2.497 RESID 37 (N): H 8.753 8.753 8.796 -0.043 RESID 38 (M): N 122.627 122.627 126.422 -3.795 RESID 38 (M): HA 4.623 4.623 4.885 -0.262 RESID 38 (M): CA 54.093 54.093 52.646 1.447 RESID 38 (M): CB 38.708 38.708 34.413 4.295 RESID 38 (M): H 8.133 8.133 7.997 0.136 RESID 39 (P): HA 4.280 4.280 4.525 -0.245 RESID 39 (P): C 175.831 175.831 176.671 -0.840 RESID 39 (P): CA 62.654 62.654 62.101 0.553 RESID 39 (P): CB 32.456 32.456 32.127 0.329 RESID 40 (E): N 120.437 120.437 122.801 -2.364 RESID 40 (E): HA 3.696 3.696 4.157 -0.461 RESID 40 (E): C 177.757 177.757 177.480 0.277 RESID 40 (E): CA 57.800 57.800 57.598 0.202 RESID 40 (E): CB 30.008 30.008 29.145 0.863 RESID 40 (E): H 8.322 8.322 8.432 -0.110 RESID 41 (G): N 112.092 112.092 111.835 0.257 RESID 41 (G): C 173.935 173.935 175.060 -1.125 RESID 41 (G): CA 44.805 44.805 44.851 -0.046 RESID 41 (G): H 9.188 9.188 8.459 0.729 RESID 42 (K): N 120.325 120.325 124.367 -4.042 RESID 42 (K): HA 4.248 4.248 4.271 -0.023 RESID 42 (K): C 175.755 175.755 176.639 -0.884 RESID 42 (K): CA 55.698 55.698 55.778 -0.080 RESID 42 (K): CB 32.851 32.851 31.510 1.341 RESID 42 (K): H 6.967 6.967 7.780 -0.813 RESID 43 (V): N 124.724 124.724 124.109 0.615 RESID 43 (V): HA 3.977 3.977 3.737 0.240 RESID 43 (V): C 175.770 175.770 176.009 -0.239 RESID 43 (V): CA 63.610 63.610 64.341 -0.731 RESID 43 (V): CB 31.982 31.982 31.622 0.360 RESID 43 (V): H 8.572 8.572 8.106 0.466 RESID 44 (M): N 127.278 127.278 127.335 -0.057 RESID 44 (M): HA 4.545 4.545 4.781 -0.236 RESID 44 (M): C 173.522 173.522 174.766 -1.244 RESID 44 (M): CA 53.558 53.558 54.545 -0.987 RESID 44 (M): CB 34.351 34.351 35.269 -0.918 RESID 44 (M): H 8.963 8.963 8.764 0.199 RESID 45 (E): N 122.374 122.374 122.976 -0.602 RESID 45 (E): HA 5.109 5.109 5.225 -0.116 RESID 45 (E): C 176.320 176.320 176.248 0.072 RESID 45 (E): CA 54.743 54.743 53.509 1.234 RESID 45 (E): CB 31.982 31.982 32.222 -0.240 RESID 45 (E): H 8.668 8.668 8.693 -0.025 RESID 46 (T): N 116.696 116.696 117.583 -0.887 RESID 46 (T): HA 4.757 4.757 5.013 -0.256 RESID 46 (T): C 176.657 176.657 176.816 -0.159 RESID 46 (T): CA 61.317 61.317 60.534 0.783 RESID 46 (T): CB 70.203 70.203 70.620 -0.416 RESID 46 (T): H 9.083 9.083 8.444 0.639 RESID 47 (R): N 119.546 119.546 123.795 -4.249 RESID 47 (R): HA 4.016 4.016 4.055 -0.039 RESID 47 (R): C 176.519 176.519 177.254 -0.735 RESID 47 (R): CA 59.291 59.291 59.103 0.188 RESID 47 (R): CB 29.692 29.692 29.586 0.106 RESID 47 (R): H 8.580 8.580 8.302 0.278 RESID 48 (D): N 114.579 114.579 117.772 -3.193 RESID 48 (D): HA 4.709 4.709 4.540 0.169 RESID 48 (D): C 176.519 176.519 176.866 -0.347 RESID 48 (D): CA 53.443 53.443 53.884 -0.441 RESID 48 (D): CB 40.432 40.432 40.642 -0.210 RESID 48 (D): H 7.884 7.884 8.126 -0.242 RESID 49 (G): N 107.958 107.958 108.067 -0.109 RESID 49 (G): C 174.547 174.547 174.218 0.329 RESID 49 (G): CA 45.264 45.264 45.398 -0.134 RESID 49 (G): H 7.838 7.838 8.092 -0.254 RESID 50 (T): N 118.527 118.527 117.023 1.504 RESID 50 (T): HA 4.100 4.100 4.391 -0.291 RESID 50 (T): C 173.339 173.339 173.296 0.043 RESID 50 (T): CA 63.381 63.381 61.718 1.663 RESID 50 (T): CB 68.781 68.781 70.360 -1.579 RESID 50 (T): H 7.783 7.783 7.764 0.019 RESID 51 (K): N 125.284 125.284 129.966 -4.682 RESID 51 (K): HA 5.071 5.071 4.581 0.490 RESID 51 (K): C 176.137 176.137 176.148 -0.011 RESID 51 (K): CA 55.087 55.087 56.076 -0.989 RESID 51 (K): CB 33.324 33.324 32.732 0.592 RESID 51 (K): H 8.569 8.569 8.692 -0.123 RESID 52 (I): N 123.781 123.781 123.644 0.137 RESID 52 (I): HA 4.172 4.172 4.447 -0.275 RESID 52 (I): C 174.730 174.730 174.803 -0.073 RESID 52 (I): CA 59.559 59.559 59.649 -0.090 RESID 52 (I): CB 41.853 41.853 40.437 1.416 RESID 52 (I): H 8.887 8.887 9.106 -0.219 RESID 53 (I): N 128.421 128.421 125.229 3.192 RESID 53 (I): HA 4.081 4.081 4.215 -0.134 RESID 53 (I): C 176.412 176.412 175.800 0.612 RESID 53 (I): CA 60.476 60.476 60.266 0.210 RESID 53 (I): CB 37.431 37.431 39.416 -1.985 RESID 53 (I): H 8.567 8.567 8.484 0.083 RESID 54 (M): N 126.582 126.582 126.504 0.078 RESID 54 (M): HA 4.282 4.282 4.376 -0.094 RESID 54 (M): C 174.547 174.547 175.497 -0.950 RESID 54 (M): CA 56.424 56.424 54.983 1.441 RESID 54 (M): CB 31.587 31.587 30.516 1.071 RESID 54 (M): H 8.886 8.886 8.831 0.055 RESID 55 (K): N 106.838 106.838 127.363 -20.525 RESID 55 (K): HA 4.704 4.704 4.217 0.487 RESID 55 (K): C 175.051 175.051 177.783 -2.732 RESID 55 (K): CA 55.431 55.431 58.590 -3.159 RESID 55 (K): CB 34.193 34.193 32.465 1.728 RESID 55 (K): H 8.559 8.559 8.167 0.392 RESID 56 (G): N 113.486 113.486 106.669 6.817 RESID 56 (G): C 181.029 181.029 174.110 6.919 RESID 56 (G): CA 44.461 44.461 44.788 -0.327 RESID 56 (G): H 9.317 9.317 8.551 0.766 RESID 57 (N): N 112.557 112.557 119.120 -6.563 RESID 57 (N): HA 4.730 4.730 4.556 0.174 RESID 57 (N): C 177.023 177.023 176.016 1.007 RESID 57 (N): CA 53.978 53.978 53.993 -0.015 RESID 57 (N): CB 37.273 37.273 38.955 -1.682 RESID 57 (N): H 8.732 8.732 8.254 0.478 RESID 58 (E): N 123.440 123.440 120.568 2.872 RESID 58 (E): HA 4.374 4.374 4.614 -0.240 RESID 58 (E): C 176.244 176.244 176.895 -0.651 RESID 58 (E): CA 54.743 54.743 55.550 -0.807 RESID 58 (E): CB 27.797 27.797 27.688 0.109 RESID 58 (E): H 9.124 9.124 8.506 0.618 RESID 59 (I): N 120.912 120.912 118.375 2.537 RESID 59 (I): HA 3.627 3.627 3.834 -0.207 RESID 59 (I): C 177.360 177.360 177.009 0.351 RESID 59 (I): CA 64.833 64.833 64.231 0.602 RESID 59 (I): CB 37.826 37.826 37.555 0.271 RESID 59 (I): H 7.703 7.703 7.897 -0.194 RESID 60 (F): N 119.669 119.669 120.248 -0.579 RESID 60 (F): HA 4.483 4.483 4.241 0.242 RESID 60 (F): C 178.889 178.889 177.904 0.985 RESID 60 (F): CA 60.514 60.514 61.240 -0.727 RESID 60 (F): CB 38.063 38.063 37.883 0.180 RESID 60 (F): H 7.934 7.934 7.988 -0.054 RESID 61 (R): N 119.587 119.587 117.920 1.667 RESID 61 (R): HA 4.037 4.037 3.832 0.205 RESID 61 (R): C 180.051 180.051 177.622 2.429 RESID 61 (R): CA 58.832 58.832 57.827 1.005 RESID 61 (R): CB 31.597 31.597 28.578 3.019 RESID 61 (R): H 8.133 8.133 7.923 0.210 RESID 62 (L): N 121.008 121.008 117.183 3.825 RESID 62 (L): CA 57.227 57.227 57.074 0.153 RESID 62 (L): CB 41.236 41.236 41.872 -0.636 RESID 62 (L): H 8.517 8.517 8.056 0.461 RESID 70 (H): C 177.253 177.253 173.894 3.359 RESID 71 (S): N 121.301 121.301 119.524 1.777 RESID 71 (S): C 173.461 173.461 173.982 -0.521 RESID 71 (S): CA 58.259 58.259 57.924 0.335 RESID 71 (S): H 8.652 8.652 7.750 0.902 RESID 72 (E): N 122.601 122.601 121.641 0.960 RESID 72 (E): C 176.916 176.916 175.655 1.261 RESID 72 (E): CA 54.781 54.781 57.172 -2.391 RESID 72 (E): CB 30.008 30.008 28.312 1.696 RESID 72 (E): H 8.705 8.705 8.354 0.351 RESID 73 (G): N 110.370 110.370 109.613 0.757 RESID 73 (G): C 173.736 173.736 174.469 -0.733 RESID 73 (G): CA 45.264 45.264 44.911 0.353 RESID 73 (G): H 8.441 8.441 8.530 -0.088 N HA C CA CB H RESID 3 (M): -2.799 ----- ----- 0.578 ----- 0.078 RESID 4 (S): 7.674 ----- 1.455 -0.639 ----- 0.489 RESID 5 (N): -1.285 ----- ----- -0.030 ----- -0.020 RESID 6 (V): 1.873 ----- 0.892 2.328 ----- -0.682 RESID 7 (V): 4.923 0.466 1.070 0.307 1.224 0.212 RESID 8 (K): -2.583 0.053 -1.559 -0.897 1.346 -0.965 RESID 9 (T): 0.406 0.148 0.704 0.252 1.610 0.175 RESID 10 (Y): -2.377 0.215 -0.350 -0.136 1.043 0.878 RESID 11 (D): -3.342 0.172 0.634 0.153 1.766 -0.144 RESID 12 (L): -1.411 0.497 0.553 -1.090 -1.904 0.805 RESID 13 (Q): -1.871 -0.221 -0.526 0.364 -0.393 -0.311 RESID 14 (D): -3.880 -0.230 0.295 -0.300 -0.034 -0.494 RESID 15 (G): 0.933 ----- 0.508 -0.246 ----- 0.161 RESID 16 (S): 1.079 0.095 -1.040 0.182 -0.293 0.271 RESID 17 (K): -2.033 0.121 0.238 -0.795 1.205 1.465 RESID 18 (V): -5.713 0.292 8.198 -3.611 1.534 0.349 RESID 19 (H): 5.870 -0.030 0.872 0.251 0.500 -0.014 RESID 20 (V): 1.077 -0.137 2.711 0.915 -0.829 1.568 RESID 21 (F): 3.794 0.130 0.963 1.903 -0.161 0.608 RESID 22 (K): 3.494 -0.226 -0.644 1.205 0.032 -0.138 RESID 23 (D): -1.603 -0.165 0.088 -1.033 0.002 -0.272 RESID 24 (G): 1.152 ----- -0.695 -0.672 ----- 0.765 RESID 25 (K): -2.671 0.040 -0.760 -0.239 0.463 -0.323 RESID 26 (M): -3.598 1.477 -0.371 -1.006 1.501 -0.061 RESID 27 (G): -1.347 ----- 10.671 -0.430 ----- 0.771 RESID 28 (M): -5.121 0.652 -0.852 -1.668 -1.125 -0.230 RESID 29 (E): -2.714 0.408 -0.294 -0.554 3.572 0.981 RESID 30 (N): -1.750 -0.078 0.877 -1.821 -0.687 1.096 RESID 31 (K): -2.012 -0.230 -0.778 0.145 -0.109 0.024 RESID 32 (F): -0.971 0.159 -0.416 -0.692 1.224 -0.147 RESID 33 (G): 2.143 ----- 0.195 0.181 ----- 0.256 RESID 34 (K): -0.385 0.020 1.403 -1.055 -2.100 0.055 RESID 35 (S): 1.446 0.373 0.178 0.080 0.033 0.120 RESID 36 (M): -9.323 0.122 -1.195 0.987 2.999 -0.247 RESID 37 (N): -4.022 0.120 1.192 0.350 2.497 -0.043 RESID 38 (M): -3.795 -0.262 ----- 1.447 4.295 0.136 RESID 39 (P): ----- -0.245 -0.840 0.553 0.329 ----- RESID 40 (E): -2.364 -0.461 0.277 0.202 0.863 -0.110 RESID 41 (G): 0.257 ----- -1.125 -0.046 ----- 0.729 RESID 42 (K): -4.042 -0.023 -0.884 -0.080 1.341 -0.813 RESID 43 (V): 0.615 0.240 -0.239 -0.731 0.360 0.466 RESID 44 (M): -0.057 -0.236 -1.244 -0.987 -0.918 0.199 RESID 45 (E): -0.602 -0.116 0.072 1.234 -0.240 -0.025 RESID 46 (T): -0.887 -0.256 -0.159 0.783 -0.416 0.639 RESID 47 (R): -4.249 -0.039 -0.735 0.188 0.106 0.278 RESID 48 (D): -3.193 0.169 -0.347 -0.441 -0.210 -0.242 RESID 49 (G): -0.109 ----- 0.329 -0.134 ----- -0.254 RESID 50 (T): 1.504 -0.291 0.043 1.663 -1.579 0.019 RESID 51 (K): -4.682 0.490 -0.011 -0.989 0.592 -0.123 RESID 52 (I): 0.137 -0.275 -0.073 -0.090 1.416 -0.219 RESID 53 (I): 3.192 -0.134 0.612 0.210 -1.985 0.083 RESID 54 (M): 0.078 -0.094 -0.950 1.441 1.071 0.055 RESID 55 (K): -20.525 0.487 -2.732 -3.159 1.728 0.392 RESID 56 (G): 6.817 ----- 6.919 -0.327 ----- 0.766 RESID 57 (N): -6.563 0.174 1.007 -0.015 -1.682 0.478 RESID 58 (E): 2.872 -0.240 -0.651 -0.807 0.109 0.618 RESID 59 (I): 2.537 -0.207 0.351 0.602 0.271 -0.194 RESID 60 (F): -0.579 0.242 0.985 -0.727 0.180 -0.054 RESID 61 (R): 1.667 0.205 2.429 1.005 3.019 0.210 RESID 62 (L): 3.825 ----- ----- 0.153 -0.636 0.461 RESID 70 (H): ----- ----- 3.359 ----- ----- ----- RESID 71 (S): 1.777 ----- -0.521 0.335 ----- 0.902 RESID 72 (E): 0.960 ----- 1.261 -2.391 1.696 0.351 RESID 73 (G): 0.757 ----- -0.733 0.353 ----- -0.088 DATA CS_STAT_INFO N RMS: 4.149 ppm Count: 63 Average Difference: 0.886 +/- 4.086 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 64 Average Difference: -0.100 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 2.208 ppm Count: 60 Average Difference: -0.510 +/- 2.166 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 64 Average Difference: 0.106 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 50 Average Difference: -0.493 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 63 Average Difference: -0.196 +/- 0.496 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 123.175 -5.885 RESID 2 (D): CA 55.038 55.038 54.722 0.316 RESID 2 (D): H 8.582 8.582 8.572 0.010 RESID 3 (M): N 117.021 117.021 120.580 -3.559 RESID 3 (M): CA 58.045 58.045 57.126 0.919 RESID 3 (M): H 8.539 8.539 8.385 0.154 RESID 4 (S): N 121.274 121.274 112.879 8.395 RESID 4 (S): C 176.458 176.458 175.276 1.182 RESID 4 (S): CA 59.826 59.826 58.764 1.062 RESID 4 (S): H 8.699 8.699 8.234 0.465 RESID 5 (N): N 115.377 115.377 119.739 -4.362 RESID 5 (N): CA 53.214 53.214 54.775 -1.561 RESID 5 (N): H 8.125 8.125 7.787 0.338 RESID 6 (V): N 121.274 121.274 121.285 -0.011 RESID 6 (V): C 175.755 175.755 175.629 0.126 RESID 6 (V): CA 63.534 63.534 62.797 0.737 RESID 6 (V): H 7.572 7.572 7.973 -0.401 RESID 7 (V): N 125.259 125.259 123.244 2.015 RESID 7 (V): HA 4.296 4.296 4.332 -0.036 RESID 7 (V): C 175.602 175.602 175.156 0.446 RESID 7 (V): CA 63.725 63.725 60.336 3.389 RESID 7 (V): CB 32.784 32.784 32.944 -0.160 RESID 7 (V): H 8.572 8.572 7.942 0.630 RESID 8 (K): N 121.875 121.875 120.479 1.396 RESID 8 (K): HA 4.338 4.338 4.415 -0.077 RESID 8 (K): C 172.743 172.743 175.305 -2.562 RESID 8 (K): CA 55.507 55.507 55.582 -0.075 RESID 8 (K): CB 36.176 36.176 33.938 2.238 RESID 8 (K): H 7.437 7.437 8.575 -1.138 RESID 9 (T): N 121.187 121.187 116.849 4.338 RESID 9 (T): HA 5.106 5.106 5.041 0.065 RESID 9 (T): C 173.660 173.660 173.312 0.348 RESID 9 (T): CA 61.928 61.928 61.465 0.463 RESID 9 (T): CB 71.703 71.703 71.722 -0.019 RESID 9 (T): H 8.041 8.041 7.896 0.145 RESID 10 (Y): N 123.795 123.795 122.510 1.285 RESID 10 (Y): HA 4.786 4.786 4.656 0.130 RESID 10 (Y): C 174.684 174.684 174.473 0.211 RESID 10 (Y): CA 56.348 56.348 57.301 -0.953 RESID 10 (Y): CB 40.274 40.274 41.122 -0.848 RESID 10 (Y): H 9.078 9.078 8.253 0.825 RESID 11 (D): N 123.002 123.002 125.882 -2.880 RESID 11 (D): HA 4.755 4.755 4.514 0.241 RESID 11 (D): C 176.137 176.137 175.632 0.505 RESID 11 (D): CA 54.666 54.666 55.546 -0.880 RESID 11 (D): CB 41.695 41.695 40.305 1.390 RESID 11 (D): H 8.814 8.814 8.739 0.075 RESID 12 (L): N 121.896 121.896 123.868 -1.972 RESID 12 (L): HA 4.807 4.807 4.438 0.369 RESID 12 (L): C 179.072 179.072 178.563 0.509 RESID 12 (L): CA 53.940 53.940 55.252 -1.312 RESID 12 (L): CB 40.984 40.984 42.812 -1.828 RESID 12 (L): H 8.606 8.606 8.107 0.499 RESID 13 (Q): N 119.615 119.615 121.923 -2.308 RESID 13 (Q): HA 3.977 3.977 4.130 -0.153 RESID 13 (Q): C 175.923 175.923 176.405 -0.482 RESID 13 (Q): CA 58.488 58.488 58.498 -0.011 RESID 13 (Q): CB 28.270 28.270 28.869 -0.599 RESID 13 (Q): H 8.360 8.360 8.538 -0.178 RESID 14 (D): N 115.289 115.289 115.805 -0.516 RESID 14 (D): HA 4.487 4.487 4.597 -0.110 RESID 14 (D): C 177.161 177.161 177.022 0.139 RESID 14 (D): CA 53.405 53.405 53.108 0.297 RESID 14 (D): CB 39.879 39.879 39.147 0.732 RESID 14 (D): H 7.843 7.843 8.008 -0.165 RESID 15 (G): N 107.917 107.917 107.196 0.721 RESID 15 (G): C 174.333 174.333 174.880 -0.547 RESID 15 (G): CA 45.188 45.188 45.560 -0.372 RESID 15 (G): H 7.799 7.799 7.498 0.301 RESID 16 (S): N 116.054 116.054 117.543 -1.489 RESID 16 (S): HA 4.405 4.405 4.540 -0.135 RESID 16 (S): C 172.146 172.146 172.970 -0.824 RESID 16 (S): CA 58.450 58.450 58.602 -0.152 RESID 16 (S): CB 64.517 64.517 64.597 -0.080 RESID 16 (S): H 7.927 7.927 8.744 -0.817 RESID 17 (K): N 117.434 117.434 120.038 -2.604 RESID 17 (K): HA 5.183 5.183 5.024 0.159 RESID 17 (K): C 175.724 175.724 175.564 0.160 RESID 17 (K): CA 55.049 55.049 55.359 -0.310 RESID 17 (K): CB 37.668 37.668 36.119 1.549 RESID 17 (K): H 9.127 9.127 7.871 1.256 RESID 18 (V): N 117.543 117.543 122.561 -5.018 RESID 18 (V): HA 5.015 5.015 4.814 0.201 RESID 18 (V): C 183.445 183.445 175.381 8.064 RESID 18 (V): CA 58.679 58.679 61.924 -3.245 RESID 18 (V): CB 34.509 34.509 33.108 1.401 RESID 18 (V): H 8.580 8.580 8.206 0.374 RESID 19 (H): N 128.371 128.371 122.356 6.015 RESID 19 (H): HA 5.006 5.006 5.000 0.006 RESID 19 (H): C 174.302 174.302 173.108 1.194 RESID 19 (H): CA 54.590 54.590 54.633 -0.043 RESID 19 (H): CB 33.087 33.087 32.617 0.470 RESID 19 (H): H 8.901 8.901 8.869 0.032 RESID 20 (V): N 123.150 123.150 122.701 0.449 RESID 20 (V): HA 4.446 4.446 4.593 -0.147 RESID 20 (V): C 176.045 176.045 173.482 2.563 RESID 20 (V): CA 61.508 61.508 59.250 2.258 RESID 20 (V): CB 32.614 32.614 33.620 -1.006 RESID 20 (V): H 9.351 9.351 7.864 1.487 RESID 21 (F): N 124.942 124.942 123.510 1.432 RESID 21 (F): HA 4.886 4.886 4.579 0.307 RESID 21 (F): C 178.613 178.613 177.883 0.730 RESID 21 (F): CA 58.718 58.718 57.783 0.935 RESID 21 (F): CB 40.669 40.669 39.764 0.904 RESID 21 (F): H 9.324 9.324 8.642 0.682 RESID 22 (K): N 122.104 122.104 120.761 1.343 RESID 22 (K): HA 3.939 3.939 4.176 -0.237 RESID 22 (K): C 175.969 175.969 176.689 -0.720 RESID 22 (K): CA 59.864 59.864 58.965 0.899 RESID 22 (K): CB 32.614 32.614 32.132 0.482 RESID 22 (K): H 8.411 8.411 9.012 -0.601 RESID 23 (D): N 114.797 114.797 117.309 -2.512 RESID 23 (D): HA 4.489 4.489 4.670 -0.181 RESID 23 (D): C 176.794 176.794 177.031 -0.237 RESID 23 (D): CA 53.405 53.405 54.000 -0.595 RESID 23 (D): CB 39.642 39.642 40.187 -0.545 RESID 23 (D): H 8.006 8.006 8.207 -0.201 RESID 24 (G): N 109.105 109.105 107.763 1.342 RESID 24 (G): C 173.844 173.844 174.087 -0.243 RESID 24 (G): CA 44.996 44.996 45.528 -0.532 RESID 24 (G): H 8.346 8.346 7.584 0.762 RESID 25 (K): N 117.557 117.557 120.425 -2.868 RESID 25 (K): HA 4.354 4.354 4.326 0.028 RESID 25 (K): C 175.862 175.862 176.525 -0.663 RESID 25 (K): CA 56.178 56.178 56.829 -0.651 RESID 25 (K): CB 33.640 33.640 33.070 0.570 RESID 25 (K): H 7.584 7.584 7.856 -0.272 RESID 26 (M): N 116.628 116.628 120.383 -3.755 RESID 26 (M): HA 5.995 5.995 4.629 1.366 RESID 26 (M): C 175.724 175.724 176.390 -0.666 RESID 26 (M): CA 55.469 55.469 56.040 -0.571 RESID 26 (M): CB 36.562 36.562 35.121 1.441 RESID 26 (M): H 8.599 8.599 8.740 -0.141 RESID 27 (G): N 104.570 104.570 105.721 -1.151 RESID 27 (G): C 183.552 183.552 172.753 10.799 RESID 27 (G): CA 44.461 44.461 45.017 -0.556 RESID 27 (G): H 9.063 9.063 8.286 0.777 RESID 28 (M): N 119.860 119.860 125.020 -5.160 RESID 28 (M): HA 5.302 5.302 4.697 0.605 RESID 28 (M): C 173.431 173.431 174.289 -0.858 RESID 28 (M): CA 52.106 52.106 53.715 -1.609 RESID 28 (M): CB 31.508 31.508 32.678 -1.171 RESID 28 (M): H 8.751 8.751 8.936 -0.185 RESID 29 (E): N 123.440 123.440 124.761 -1.321 RESID 29 (E): HA 5.007 5.007 4.709 0.298 RESID 29 (E): C 175.479 175.479 175.708 -0.229 RESID 29 (E): CA 54.099 54.099 54.071 0.028 RESID 29 (E): CB 34.430 34.430 29.898 4.532 RESID 29 (E): H 8.904 8.904 7.987 0.917 RESID 30 (N): N 123.219 123.219 123.665 -0.446 RESID 30 (N): HA 4.623 4.623 4.689 -0.066 RESID 30 (N): C 176.886 176.886 176.564 0.322 RESID 30 (N): CA 51.418 51.418 52.818 -1.400 RESID 30 (N): CB 39.168 39.168 40.295 -1.127 RESID 30 (N): H 9.339 9.339 8.333 1.006 RESID 31 (K): N 116.491 116.491 121.189 -4.698 RESID 31 (K): HA 3.942 3.942 4.160 -0.218 RESID 31 (K): C 175.663 175.663 176.282 -0.619 RESID 31 (K): CA 58.106 58.106 57.826 0.280 RESID 31 (K): CB 31.429 31.429 31.286 0.143 RESID 31 (K): H 8.512 8.512 8.723 -0.211 RESID 32 (F): N 117.885 117.885 119.791 -1.906 RESID 32 (F): HA 4.755 4.755 4.447 0.308 RESID 32 (F): C 176.060 176.060 175.695 0.365 RESID 32 (F): CA 56.577 56.577 57.443 -0.866 RESID 32 (F): CB 38.852 38.852 38.267 0.586 RESID 32 (F): H 7.507 7.507 7.759 -0.252 RESID 33 (G): N 108.245 108.245 106.489 1.756 RESID 33 (G): C 173.828 173.828 174.111 -0.283 RESID 33 (G): CA 45.646 45.646 45.449 0.197 RESID 33 (G): H 8.062 8.062 7.628 0.434 RESID 34 (K): N 117.724 117.724 117.788 -0.064 RESID 34 (K): HA 4.642 4.642 4.690 -0.048 RESID 34 (K): C 175.862 175.862 174.811 1.051 RESID 34 (K): CA 53.061 53.061 54.031 -0.970 RESID 34 (K): CB 34.193 34.193 36.060 -1.867 RESID 34 (K): H 7.561 7.561 7.607 -0.046 RESID 35 (S): N 117.079 117.079 114.431 2.648 RESID 35 (S): HA 5.001 5.001 4.954 0.047 RESID 35 (S): C 174.210 174.210 174.002 0.208 RESID 35 (S): CA 57.953 57.953 57.047 0.906 RESID 35 (S): CB 64.043 64.043 64.777 -0.734 RESID 35 (S): H 8.588 8.588 8.325 0.263 RESID 36 (M): N 117.966 117.966 121.028 -3.062 RESID 36 (M): HA 4.765 4.765 4.659 0.106 RESID 36 (M): C 173.461 173.461 174.426 -0.965 RESID 36 (M): CA 54.055 54.055 54.068 -0.013 RESID 36 (M): CB 36.009 36.009 35.642 0.367 RESID 36 (M): H 8.044 8.044 8.110 -0.066 RESID 37 (N): N 122.101 122.101 124.636 -2.535 RESID 37 (N): HA 4.695 4.695 4.556 0.139 RESID 37 (N): C 175.770 175.770 174.634 1.136 RESID 37 (N): CA 54.017 54.017 53.466 0.551 RESID 37 (N): CB 40.984 40.984 38.492 2.491 RESID 37 (N): H 8.753 8.753 8.637 0.116 RESID 38 (M): N 122.627 122.627 127.127 -4.500 RESID 38 (M): HA 4.623 4.623 4.934 -0.311 RESID 38 (M): CA 54.093 54.093 52.632 1.461 RESID 38 (M): CB 38.708 38.708 33.599 5.109 RESID 38 (M): H 8.133 8.133 8.056 0.077 RESID 39 (P): HA 4.280 4.280 4.189 0.091 RESID 39 (P): C 175.831 175.831 176.463 -0.632 RESID 39 (P): CA 62.654 62.654 63.357 -0.703 RESID 39 (P): CB 32.456 32.456 32.307 0.149 RESID 40 (E): N 120.437 120.437 123.120 -2.683 RESID 40 (E): HA 3.696 3.696 4.321 -0.625 RESID 40 (E): C 177.757 177.757 176.935 0.822 RESID 40 (E): CA 57.800 57.800 56.355 1.445 RESID 40 (E): CB 30.008 30.008 28.733 1.275 RESID 40 (E): H 8.322 8.322 8.734 -0.412 RESID 41 (G): N 112.092 112.092 113.739 -1.647 RESID 41 (G): C 173.935 173.935 174.291 -0.356 RESID 41 (G): CA 44.805 44.805 45.228 -0.423 RESID 41 (G): H 9.188 9.188 8.335 0.853 RESID 42 (K): N 120.325 120.325 124.214 -3.889 RESID 42 (K): HA 4.248 4.248 4.270 -0.022 RESID 42 (K): C 175.755 175.755 176.759 -1.004 RESID 42 (K): CA 55.698 55.698 55.772 -0.074 RESID 42 (K): CB 32.851 32.851 31.188 1.663 RESID 42 (K): H 6.967 6.967 7.672 -0.705 RESID 43 (V): N 124.724 124.724 123.266 1.458 RESID 43 (V): HA 3.977 3.977 3.691 0.286 RESID 43 (V): C 175.770 175.770 176.011 -0.241 RESID 43 (V): CA 63.610 63.610 64.296 -0.686 RESID 43 (V): CB 31.982 31.982 31.227 0.756 RESID 43 (V): H 8.572 8.572 8.351 0.221 RESID 44 (M): N 127.278 127.278 127.246 0.032 RESID 44 (M): HA 4.545 4.545 4.793 -0.248 RESID 44 (M): C 173.522 173.522 174.730 -1.208 RESID 44 (M): CA 53.558 53.558 54.556 -0.998 RESID 44 (M): CB 34.351 34.351 35.047 -0.696 RESID 44 (M): H 8.963 8.963 8.660 0.303 RESID 45 (E): N 122.374 122.374 123.900 -1.526 RESID 45 (E): HA 5.109 5.109 5.117 -0.008 RESID 45 (E): C 176.320 176.320 176.483 -0.163 RESID 45 (E): CA 54.743 54.743 53.671 1.072 RESID 45 (E): CB 31.982 31.982 32.342 -0.359 RESID 45 (E): H 8.668 8.668 8.774 -0.106 RESID 46 (T): N 116.696 116.696 117.521 -0.825 RESID 46 (T): HA 4.757 4.757 5.057 -0.300 RESID 46 (T): C 176.657 176.657 177.074 -0.417 RESID 46 (T): CA 61.317 61.317 61.128 0.189 RESID 46 (T): CB 70.203 70.203 70.945 -0.742 RESID 46 (T): H 9.083 9.083 8.220 0.863 RESID 47 (R): N 119.546 119.546 122.606 -3.060 RESID 47 (R): HA 4.016 4.016 4.029 -0.013 RESID 47 (R): C 176.519 176.519 177.334 -0.815 RESID 47 (R): CA 59.291 59.291 59.130 0.161 RESID 47 (R): CB 29.692 29.692 29.727 -0.035 RESID 47 (R): H 8.580 8.580 8.585 -0.005 RESID 48 (D): N 114.579 114.579 116.910 -2.331 RESID 48 (D): HA 4.709 4.709 4.557 0.152 RESID 48 (D): C 176.519 176.519 176.785 -0.266 RESID 48 (D): CA 53.443 53.443 53.825 -0.383 RESID 48 (D): CB 40.432 40.432 40.443 -0.011 RESID 48 (D): H 7.884 7.884 8.156 -0.272 RESID 49 (G): N 107.958 107.958 108.582 -0.624 RESID 49 (G): C 174.547 174.547 174.749 -0.202 RESID 49 (G): CA 45.264 45.264 45.293 -0.029 RESID 49 (G): H 7.838 7.838 8.163 -0.325 RESID 50 (T): N 118.527 118.527 117.872 0.655 RESID 50 (T): HA 4.100 4.100 4.347 -0.247 RESID 50 (T): C 173.339 173.339 173.961 -0.622 RESID 50 (T): CA 63.381 63.381 62.462 0.920 RESID 50 (T): CB 68.781 68.781 69.064 -0.283 RESID 50 (T): H 7.783 7.783 8.360 -0.577 RESID 51 (K): N 125.284 125.284 130.423 -5.139 RESID 51 (K): HA 5.071 5.071 4.339 0.732 RESID 51 (K): C 176.137 176.137 176.082 0.055 RESID 51 (K): CA 55.087 55.087 56.536 -1.449 RESID 51 (K): CB 33.324 33.324 32.432 0.892 RESID 51 (K): H 8.569 8.569 8.674 -0.105 RESID 52 (I): N 123.781 123.781 123.801 -0.020 RESID 52 (I): HA 4.172 4.172 4.471 -0.299 RESID 52 (I): C 174.730 174.730 174.544 0.186 RESID 52 (I): CA 59.559 59.559 59.625 -0.066 RESID 52 (I): CB 41.853 41.853 40.191 1.663 RESID 52 (I): H 8.887 8.887 8.644 0.243 RESID 53 (I): N 128.421 128.421 125.899 2.522 RESID 53 (I): HA 4.081 4.081 4.276 -0.195 RESID 53 (I): C 176.412 176.412 175.617 0.795 RESID 53 (I): CA 60.476 60.476 60.398 0.078 RESID 53 (I): CB 37.431 37.431 39.679 -2.248 RESID 53 (I): H 8.567 8.567 8.530 0.037 RESID 54 (M): N 126.582 126.582 127.550 -0.968 RESID 54 (M): HA 4.282 4.282 4.243 0.039 RESID 54 (M): C 174.547 174.547 175.443 -0.896 RESID 54 (M): CA 56.424 56.424 55.505 0.919 RESID 54 (M): CB 31.587 31.587 30.294 1.293 RESID 54 (M): H 8.886 8.886 8.852 0.034 RESID 55 (K): N 106.838 106.838 126.715 -19.877 RESID 55 (K): HA 4.704 4.704 4.176 0.528 RESID 55 (K): C 175.051 175.051 178.381 -3.330 RESID 55 (K): CA 55.431 55.431 59.197 -3.766 RESID 55 (K): CB 34.193 34.193 32.543 1.650 RESID 55 (K): H 8.559 8.559 8.549 0.010 RESID 56 (G): N 113.486 113.486 107.416 6.070 RESID 56 (G): C 181.029 181.029 174.208 6.821 RESID 56 (G): CA 44.461 44.461 44.598 -0.137 RESID 56 (G): H 9.317 9.317 8.631 0.686 RESID 57 (N): N 112.557 112.557 118.521 -5.964 RESID 57 (N): HA 4.730 4.730 4.472 0.258 RESID 57 (N): C 177.023 177.023 175.695 1.328 RESID 57 (N): CA 53.978 53.978 54.567 -0.589 RESID 57 (N): CB 37.273 37.273 38.955 -1.682 RESID 57 (N): H 8.732 8.732 8.417 0.315 RESID 58 (E): N 123.440 123.440 119.882 3.558 RESID 58 (E): HA 4.374 4.374 4.508 -0.134 RESID 58 (E): C 176.244 176.244 177.341 -1.097 RESID 58 (E): CA 54.743 54.743 55.600 -0.857 RESID 58 (E): CB 27.797 27.797 27.927 -0.130 RESID 58 (E): H 9.124 9.124 8.318 0.806 RESID 59 (I): N 120.912 120.912 118.905 2.007 RESID 59 (I): HA 3.627 3.627 4.001 -0.374 RESID 59 (I): C 177.360 177.360 176.607 0.753 RESID 59 (I): CA 64.833 64.833 63.407 1.426 RESID 59 (I): CB 37.826 37.826 37.879 -0.053 RESID 59 (I): H 7.703 7.703 7.832 -0.129 RESID 60 (F): N 119.669 119.669 119.921 -0.252 RESID 60 (F): HA 4.483 4.483 4.712 -0.229 RESID 60 (F): C 178.889 178.889 177.223 1.666 RESID 60 (F): CA 60.514 60.514 60.844 -0.331 RESID 60 (F): CB 38.063 38.063 38.363 -0.300 RESID 60 (F): H 7.934 7.934 8.073 -0.139 RESID 61 (R): N 119.587 119.587 118.085 1.502 RESID 61 (R): HA 4.037 4.037 4.013 0.024 RESID 61 (R): C 180.051 180.051 178.477 1.574 RESID 61 (R): CA 58.832 58.832 58.309 0.523 RESID 61 (R): CB 31.597 31.597 29.134 2.463 RESID 61 (R): H 8.133 8.133 7.665 0.468 RESID 62 (L): N 121.008 121.008 120.265 0.743 RESID 62 (L): CA 57.227 57.227 57.539 -0.312 RESID 62 (L): CB 41.236 41.236 42.108 -0.872 RESID 62 (L): H 8.517 8.517 7.800 0.717 RESID 70 (H): C 177.253 177.253 173.412 3.841 RESID 71 (S): N 121.301 121.301 115.866 5.435 RESID 71 (S): C 173.461 173.461 174.682 -1.221 RESID 71 (S): CA 58.259 58.259 57.755 0.504 RESID 71 (S): H 8.652 8.652 7.841 0.811 RESID 72 (E): N 122.601 122.601 121.477 1.124 RESID 72 (E): C 176.916 176.916 176.892 0.024 RESID 72 (E): CA 54.781 54.781 57.715 -2.933 RESID 72 (E): CB 30.008 30.008 29.914 0.094 RESID 72 (E): H 8.705 8.705 8.680 0.025 RESID 73 (G): N 110.370 110.370 106.724 3.646 RESID 73 (G): C 173.736 173.736 173.215 0.521 RESID 73 (G): CA 45.264 45.264 45.018 0.246 RESID 73 (G): H 8.441 8.441 7.723 0.718 N HA C CA CB H RESID 3 (M): -3.559 ----- ----- 0.919 ----- 0.154 RESID 4 (S): 8.395 ----- 1.182 1.062 ----- 0.465 RESID 5 (N): -4.362 ----- ----- -1.561 ----- 0.338 RESID 6 (V): -0.011 ----- 0.126 0.737 ----- -0.401 RESID 7 (V): 2.015 -0.036 0.446 3.389 -0.160 0.630 RESID 8 (K): 1.396 -0.077 -2.562 -0.075 2.238 -1.138 RESID 9 (T): 4.338 0.065 0.348 0.463 -0.019 0.145 RESID 10 (Y): 1.285 0.130 0.211 -0.953 -0.848 0.825 RESID 11 (D): -2.880 0.241 0.505 -0.880 1.390 0.075 RESID 12 (L): -1.972 0.369 0.509 -1.312 -1.828 0.499 RESID 13 (Q): -2.308 -0.153 -0.482 -0.011 -0.599 -0.178 RESID 14 (D): -0.516 -0.110 0.139 0.297 0.732 -0.165 RESID 15 (G): 0.721 ----- -0.547 -0.372 ----- 0.301 RESID 16 (S): -1.489 -0.135 -0.824 -0.152 -0.080 -0.817 RESID 17 (K): -2.604 0.159 0.160 -0.310 1.549 1.256 RESID 18 (V): -5.018 0.201 8.064 -3.245 1.401 0.374 RESID 19 (H): 6.015 0.006 1.194 -0.043 0.470 0.032 RESID 20 (V): 0.449 -0.147 2.563 2.258 -1.006 1.487 RESID 21 (F): 1.432 0.307 0.730 0.935 0.904 0.682 RESID 22 (K): 1.343 -0.237 -0.720 0.899 0.482 -0.601 RESID 23 (D): -2.512 -0.181 -0.237 -0.595 -0.545 -0.201 RESID 24 (G): 1.342 ----- -0.243 -0.532 ----- 0.762 RESID 25 (K): -2.868 0.028 -0.663 -0.651 0.570 -0.272 RESID 26 (M): -3.755 1.366 -0.666 -0.571 1.441 -0.141 RESID 27 (G): -1.151 ----- 10.799 -0.556 ----- 0.777 RESID 28 (M): -5.160 0.605 -0.858 -1.609 -1.171 -0.185 RESID 29 (E): -1.321 0.298 -0.229 0.028 4.532 0.917 RESID 30 (N): -0.446 -0.066 0.322 -1.400 -1.127 1.006 RESID 31 (K): -4.698 -0.218 -0.619 0.280 0.143 -0.211 RESID 32 (F): -1.906 0.308 0.365 -0.866 0.586 -0.252 RESID 33 (G): 1.756 ----- -0.283 0.197 ----- 0.434 RESID 34 (K): -0.064 -0.048 1.051 -0.970 -1.867 -0.046 RESID 35 (S): 2.648 0.047 0.208 0.906 -0.734 0.263 RESID 36 (M): -3.062 0.106 -0.965 -0.013 0.367 -0.066 RESID 37 (N): -2.535 0.139 1.136 0.551 2.491 0.116 RESID 38 (M): -4.500 -0.311 ----- 1.461 5.109 0.077 RESID 39 (P): ----- 0.091 -0.632 -0.703 0.149 ----- RESID 40 (E): -2.683 -0.625 0.822 1.445 1.275 -0.412 RESID 41 (G): -1.647 ----- -0.356 -0.423 ----- 0.853 RESID 42 (K): -3.889 -0.022 -1.004 -0.074 1.663 -0.705 RESID 43 (V): 1.458 0.286 -0.241 -0.686 0.756 0.221 RESID 44 (M): 0.032 -0.248 -1.208 -0.998 -0.696 0.303 RESID 45 (E): -1.526 -0.008 -0.163 1.072 -0.359 -0.106 RESID 46 (T): -0.825 -0.300 -0.417 0.189 -0.742 0.863 RESID 47 (R): -3.060 -0.013 -0.815 0.161 -0.035 -0.005 RESID 48 (D): -2.331 0.152 -0.266 -0.383 -0.011 -0.272 RESID 49 (G): -0.624 ----- -0.202 -0.029 ----- -0.325 RESID 50 (T): 0.655 -0.247 -0.622 0.920 -0.283 -0.577 RESID 51 (K): -5.139 0.732 0.055 -1.449 0.892 -0.105 RESID 52 (I): -0.020 -0.299 0.186 -0.066 1.663 0.243 RESID 53 (I): 2.522 -0.195 0.795 0.078 -2.248 0.037 RESID 54 (M): -0.968 0.039 -0.896 0.919 1.293 0.034 RESID 55 (K): -19.877 0.528 -3.330 -3.766 1.650 0.010 RESID 56 (G): 6.070 ----- 6.821 -0.137 ----- 0.686 RESID 57 (N): -5.964 0.258 1.328 -0.589 -1.682 0.315 RESID 58 (E): 3.558 -0.134 -1.097 -0.857 -0.130 0.806 RESID 59 (I): 2.007 -0.374 0.753 1.426 -0.053 -0.129 RESID 60 (F): -0.252 -0.229 1.666 -0.331 -0.300 -0.139 RESID 61 (R): 1.502 0.024 1.574 0.523 2.463 0.468 RESID 62 (L): 0.743 ----- ----- -0.312 -0.872 0.717 RESID 70 (H): ----- ----- 3.841 ----- ----- ----- RESID 71 (S): 5.435 ----- -1.221 0.504 ----- 0.811 RESID 72 (E): 1.124 ----- 0.024 -2.933 0.094 0.025 RESID 73 (G): 3.646 ----- 0.521 0.246 ----- 0.718 DATA CS_STAT_INFO N RMS: 3.982 ppm Count: 63 Average Difference: 0.817 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 64 Average Difference: -0.083 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 2.222 ppm Count: 60 Average Difference: -0.435 +/- 2.197 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 64 Average Difference: 0.129 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 50 Average Difference: -0.378 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 63 Average Difference: -0.179 +/- 0.514 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.290 117.290 123.175 -5.885 RESID 2 (D): CA 55.038 55.038 54.722 0.316 RESID 2 (D): H 8.582 8.582 8.572 0.010 RESID 3 (M): N 117.021 117.021 120.580 -3.559 RESID 3 (M): CA 58.045 58.045 57.126 0.919 RESID 3 (M): H 8.539 8.539 8.385 0.154 RESID 4 (S): N 121.274 121.274 112.879 8.395 RESID 4 (S): C 176.458 176.458 175.276 1.182 RESID 4 (S): CA 59.826 59.826 58.764 1.062 RESID 4 (S): H 8.699 8.699 8.234 0.465 RESID 5 (N): N 115.377 115.377 119.739 -4.362 RESID 5 (N): CA 53.214 53.214 54.775 -1.561 RESID 5 (N): H 8.125 8.125 7.787 0.338 RESID 6 (V): N 121.274 121.274 121.285 -0.011 RESID 6 (V): C 175.755 175.755 175.629 0.126 RESID 6 (V): CA 63.534 63.534 62.797 0.737 RESID 6 (V): H 7.572 7.572 7.973 -0.401 RESID 7 (V): N 125.259 125.259 123.244 2.015 RESID 7 (V): HA 4.296 4.296 4.332 -0.036 RESID 7 (V): C 175.602 175.602 175.156 0.446 RESID 7 (V): CA 63.725 63.725 60.336 3.389 RESID 7 (V): CB 32.784 32.784 32.944 -0.160 RESID 7 (V): H 8.572 8.572 7.942 0.630 RESID 8 (K): N 121.875 121.875 120.479 1.396 RESID 8 (K): HA 4.338 4.338 4.415 -0.077 RESID 8 (K): C 172.743 172.743 175.305 -2.562 RESID 8 (K): CA 55.507 55.507 55.582 -0.075 RESID 8 (K): CB 36.176 36.176 33.938 2.238 RESID 8 (K): H 7.437 7.437 8.575 -1.138 RESID 9 (T): N 121.187 121.187 116.849 4.338 RESID 9 (T): HA 5.106 5.106 5.041 0.065 RESID 9 (T): C 173.660 173.660 173.312 0.348 RESID 9 (T): CA 61.928 61.928 61.465 0.463 RESID 9 (T): CB 71.703 71.703 71.722 -0.019 RESID 9 (T): H 8.041 8.041 7.896 0.145 RESID 10 (Y): N 123.795 123.795 122.510 1.285 RESID 10 (Y): HA 4.786 4.786 4.656 0.130 RESID 10 (Y): C 174.684 174.684 174.473 0.211 RESID 10 (Y): CA 56.348 56.348 57.301 -0.953 RESID 10 (Y): CB 40.274 40.274 41.122 -0.848 RESID 10 (Y): H 9.078 9.078 8.253 0.825 RESID 11 (D): N 123.002 123.002 125.882 -2.880 RESID 11 (D): HA 4.755 4.755 4.514 0.241 RESID 11 (D): C 176.137 176.137 175.632 0.505 RESID 11 (D): CA 54.666 54.666 55.546 -0.880 RESID 11 (D): CB 41.695 41.695 40.305 1.390 RESID 11 (D): H 8.814 8.814 8.739 0.075 RESID 12 (L): N 121.896 121.896 123.868 -1.972 RESID 12 (L): HA 4.807 4.807 4.438 0.369 RESID 12 (L): C 179.072 179.072 178.563 0.509 RESID 12 (L): CA 53.940 53.940 55.252 -1.312 RESID 12 (L): CB 40.984 40.984 42.812 -1.828 RESID 12 (L): H 8.606 8.606 8.107 0.499 RESID 13 (Q): N 119.615 119.615 121.923 -2.308 RESID 13 (Q): HA 3.977 3.977 4.130 -0.153 RESID 13 (Q): C 175.923 175.923 176.405 -0.482 RESID 13 (Q): CA 58.488 58.488 58.498 -0.011 RESID 13 (Q): CB 28.270 28.270 28.869 -0.599 RESID 13 (Q): H 8.360 8.360 8.538 -0.178 RESID 14 (D): N 115.289 115.289 115.805 -0.516 RESID 14 (D): HA 4.487 4.487 4.597 -0.110 RESID 14 (D): C 177.161 177.161 177.022 0.139 RESID 14 (D): CA 53.405 53.405 53.108 0.297 RESID 14 (D): CB 39.879 39.879 39.147 0.732 RESID 14 (D): H 7.843 7.843 8.008 -0.165 RESID 15 (G): N 107.917 107.917 107.196 0.721 RESID 15 (G): C 174.333 174.333 174.880 -0.547 RESID 15 (G): CA 45.188 45.188 45.560 -0.372 RESID 15 (G): H 7.799 7.799 7.498 0.301 RESID 16 (S): N 116.054 116.054 117.543 -1.489 RESID 16 (S): HA 4.405 4.405 4.540 -0.135 RESID 16 (S): C 172.146 172.146 172.970 -0.824 RESID 16 (S): CA 58.450 58.450 58.602 -0.152 RESID 16 (S): CB 64.517 64.517 64.597 -0.080 RESID 16 (S): H 7.927 7.927 8.744 -0.817 RESID 17 (K): N 117.434 117.434 120.038 -2.604 RESID 17 (K): HA 5.183 5.183 5.024 0.159 RESID 17 (K): C 175.724 175.724 175.564 0.160 RESID 17 (K): CA 55.049 55.049 55.359 -0.310 RESID 17 (K): CB 37.668 37.668 36.119 1.549 RESID 17 (K): H 9.127 9.127 7.871 1.256 RESID 18 (V): N 117.543 117.543 122.561 -5.018 RESID 18 (V): HA 5.015 5.015 4.814 0.201 RESID 18 (V): C 183.445 183.445 175.381 8.064 RESID 18 (V): CA 58.679 58.679 61.924 -3.245 RESID 18 (V): CB 34.509 34.509 33.108 1.401 RESID 18 (V): H 8.580 8.580 8.206 0.374 RESID 19 (H): N 128.371 128.371 122.356 6.015 RESID 19 (H): HA 5.006 5.006 5.000 0.006 RESID 19 (H): C 174.302 174.302 173.108 1.194 RESID 19 (H): CA 54.590 54.590 54.633 -0.043 RESID 19 (H): CB 33.087 33.087 32.617 0.470 RESID 19 (H): H 8.901 8.901 8.869 0.032 RESID 20 (V): N 123.150 123.150 122.701 0.449 RESID 20 (V): HA 4.446 4.446 4.593 -0.147 RESID 20 (V): C 176.045 176.045 173.482 2.563 RESID 20 (V): CA 61.508 61.508 59.250 2.258 RESID 20 (V): CB 32.614 32.614 33.620 -1.006 RESID 20 (V): H 9.351 9.351 7.864 1.487 RESID 21 (F): N 124.942 124.942 123.511 1.431 RESID 21 (F): HA 4.886 4.886 4.579 0.307 RESID 21 (F): C 178.613 178.613 177.883 0.730 RESID 21 (F): CA 58.718 58.718 57.783 0.935 RESID 21 (F): CB 40.669 40.669 39.764 0.905 RESID 21 (F): H 9.324 9.324 8.642 0.682 RESID 22 (K): N 122.104 122.104 120.761 1.343 RESID 22 (K): HA 3.939 3.939 4.176 -0.237 RESID 22 (K): C 175.969 175.969 176.689 -0.720 RESID 22 (K): CA 59.864 59.864 58.965 0.899 RESID 22 (K): CB 32.614 32.614 32.132 0.482 RESID 22 (K): H 8.411 8.411 9.012 -0.601 RESID 23 (D): N 114.797 114.797 117.309 -2.512 RESID 23 (D): HA 4.489 4.489 4.670 -0.181 RESID 23 (D): C 176.794 176.794 177.031 -0.237 RESID 23 (D): CA 53.405 53.405 54.000 -0.595 RESID 23 (D): CB 39.642 39.642 40.187 -0.545 RESID 23 (D): H 8.006 8.006 8.207 -0.201 RESID 24 (G): N 109.105 109.105 107.763 1.342 RESID 24 (G): C 173.844 173.844 174.087 -0.243 RESID 24 (G): CA 44.996 44.996 45.528 -0.532 RESID 24 (G): H 8.346 8.346 7.584 0.762 RESID 25 (K): N 117.557 117.557 120.425 -2.868 RESID 25 (K): HA 4.354 4.354 4.326 0.028 RESID 25 (K): C 175.862 175.862 176.525 -0.663 RESID 25 (K): CA 56.178 56.178 56.829 -0.651 RESID 25 (K): CB 33.640 33.640 33.070 0.570 RESID 25 (K): H 7.584 7.584 7.856 -0.272 RESID 26 (M): N 116.628 116.628 120.383 -3.755 RESID 26 (M): HA 5.995 5.995 4.629 1.366 RESID 26 (M): C 175.724 175.724 176.390 -0.666 RESID 26 (M): CA 55.469 55.469 56.040 -0.571 RESID 26 (M): CB 36.562 36.562 35.121 1.441 RESID 26 (M): H 8.599 8.599 8.740 -0.141 RESID 27 (G): N 104.570 104.570 105.721 -1.151 RESID 27 (G): C 183.552 183.552 172.753 10.799 RESID 27 (G): CA 44.461 44.461 45.017 -0.556 RESID 27 (G): H 9.063 9.063 8.286 0.777 RESID 28 (M): N 119.860 119.860 125.020 -5.160 RESID 28 (M): HA 5.302 5.302 4.697 0.605 RESID 28 (M): C 173.431 173.431 174.289 -0.858 RESID 28 (M): CA 52.106 52.106 53.715 -1.609 RESID 28 (M): CB 31.508 31.508 32.678 -1.171 RESID 28 (M): H 8.751 8.751 8.936 -0.185 RESID 29 (E): N 123.440 123.440 124.761 -1.321 RESID 29 (E): HA 5.007 5.007 4.709 0.298 RESID 29 (E): C 175.479 175.479 175.708 -0.229 RESID 29 (E): CA 54.099 54.099 54.071 0.028 RESID 29 (E): CB 34.430 34.430 29.898 4.532 RESID 29 (E): H 8.904 8.904 7.987 0.917 RESID 30 (N): N 123.219 123.219 123.665 -0.446 RESID 30 (N): HA 4.623 4.623 4.689 -0.066 RESID 30 (N): C 176.886 176.886 176.564 0.322 RESID 30 (N): CA 51.418 51.418 52.818 -1.400 RESID 30 (N): CB 39.168 39.168 40.295 -1.127 RESID 30 (N): H 9.339 9.339 8.333 1.006 RESID 31 (K): N 116.491 116.491 121.189 -4.698 RESID 31 (K): HA 3.942 3.942 4.160 -0.218 RESID 31 (K): C 175.663 175.663 176.282 -0.619 RESID 31 (K): CA 58.106 58.106 57.826 0.280 RESID 31 (K): CB 31.429 31.429 31.286 0.143 RESID 31 (K): H 8.512 8.512 8.723 -0.211 RESID 32 (F): N 117.885 117.885 119.791 -1.906 RESID 32 (F): HA 4.755 4.755 4.447 0.308 RESID 32 (F): C 176.060 176.060 175.695 0.365 RESID 32 (F): CA 56.577 56.577 57.443 -0.866 RESID 32 (F): CB 38.852 38.852 38.267 0.586 RESID 32 (F): H 7.507 7.507 7.759 -0.252 RESID 33 (G): N 108.245 108.245 106.489 1.756 RESID 33 (G): C 173.828 173.828 174.111 -0.283 RESID 33 (G): CA 45.646 45.646 45.449 0.197 RESID 33 (G): H 8.062 8.062 7.628 0.434 RESID 34 (K): N 117.724 117.724 117.788 -0.064 RESID 34 (K): HA 4.642 4.642 4.690 -0.048 RESID 34 (K): C 175.862 175.862 174.811 1.051 RESID 34 (K): CA 53.061 53.061 54.031 -0.970 RESID 34 (K): CB 34.193 34.193 36.060 -1.867 RESID 34 (K): H 7.561 7.561 7.607 -0.046 RESID 35 (S): N 117.079 117.079 114.431 2.648 RESID 35 (S): HA 5.001 5.001 4.954 0.047 RESID 35 (S): C 174.210 174.210 174.002 0.208 RESID 35 (S): CA 57.953 57.953 57.047 0.906 RESID 35 (S): CB 64.043 64.043 64.777 -0.734 RESID 35 (S): H 8.588 8.588 8.325 0.263 RESID 36 (M): N 117.966 117.966 121.028 -3.062 RESID 36 (M): HA 4.765 4.765 4.659 0.106 RESID 36 (M): C 173.461 173.461 174.426 -0.965 RESID 36 (M): CA 54.055 54.055 54.068 -0.013 RESID 36 (M): CB 36.009 36.009 35.642 0.367 RESID 36 (M): H 8.044 8.044 8.110 -0.066 RESID 37 (N): N 122.101 122.101 124.636 -2.535 RESID 37 (N): HA 4.695 4.695 4.556 0.139 RESID 37 (N): C 175.770 175.770 174.634 1.136 RESID 37 (N): CA 54.017 54.017 53.466 0.551 RESID 37 (N): CB 40.984 40.984 38.492 2.491 RESID 37 (N): H 8.753 8.753 8.637 0.116 RESID 38 (M): N 122.627 122.627 127.127 -4.500 RESID 38 (M): HA 4.623 4.623 4.934 -0.311 RESID 38 (M): CA 54.093 54.093 52.632 1.461 RESID 38 (M): CB 38.708 38.708 33.599 5.109 RESID 38 (M): H 8.133 8.133 8.056 0.077 RESID 39 (P): HA 4.280 4.280 4.189 0.091 RESID 39 (P): C 175.831 175.831 176.463 -0.632 RESID 39 (P): CA 62.654 62.654 63.357 -0.703 RESID 39 (P): CB 32.456 32.456 32.307 0.149 RESID 40 (E): N 120.437 120.437 123.120 -2.683 RESID 40 (E): HA 3.696 3.696 4.321 -0.625 RESID 40 (E): C 177.757 177.757 176.935 0.822 RESID 40 (E): CA 57.800 57.800 56.355 1.445 RESID 40 (E): CB 30.008 30.008 28.733 1.275 RESID 40 (E): H 8.322 8.322 8.734 -0.412 RESID 41 (G): N 112.092 112.092 113.739 -1.647 RESID 41 (G): C 173.935 173.935 174.291 -0.356 RESID 41 (G): CA 44.805 44.805 45.228 -0.423 RESID 41 (G): H 9.188 9.188 8.335 0.853 RESID 42 (K): N 120.325 120.325 124.214 -3.889 RESID 42 (K): HA 4.248 4.248 4.270 -0.022 RESID 42 (K): C 175.755 175.755 176.759 -1.004 RESID 42 (K): CA 55.698 55.698 55.772 -0.074 RESID 42 (K): CB 32.851 32.851 31.188 1.663 RESID 42 (K): H 6.967 6.967 7.672 -0.705 RESID 43 (V): N 124.724 124.724 123.266 1.458 RESID 43 (V): HA 3.977 3.977 3.691 0.286 RESID 43 (V): C 175.770 175.770 176.011 -0.241 RESID 43 (V): CA 63.610 63.610 64.296 -0.686 RESID 43 (V): CB 31.982 31.982 31.227 0.756 RESID 43 (V): H 8.572 8.572 8.351 0.221 RESID 44 (M): N 127.278 127.278 127.245 0.033 RESID 44 (M): HA 4.545 4.545 4.794 -0.249 RESID 44 (M): C 173.522 173.522 174.730 -1.208 RESID 44 (M): CA 53.558 53.558 54.556 -0.998 RESID 44 (M): CB 34.351 34.351 35.046 -0.695 RESID 44 (M): H 8.963 8.963 8.659 0.304 RESID 45 (E): N 122.374 122.374 123.900 -1.526 RESID 45 (E): HA 5.109 5.109 5.117 -0.008 RESID 45 (E): C 176.320 176.320 176.484 -0.164 RESID 45 (E): CA 54.743 54.743 53.671 1.072 RESID 45 (E): CB 31.982 31.982 32.341 -0.359 RESID 45 (E): H 8.668 8.668 8.774 -0.106 RESID 46 (T): N 116.696 116.696 117.521 -0.825 RESID 46 (T): HA 4.757 4.757 5.057 -0.300 RESID 46 (T): C 176.657 176.657 177.074 -0.417 RESID 46 (T): CA 61.317 61.317 61.128 0.189 RESID 46 (T): CB 70.203 70.203 70.945 -0.742 RESID 46 (T): H 9.083 9.083 8.220 0.863 RESID 47 (R): N 119.546 119.546 122.606 -3.060 RESID 47 (R): HA 4.016 4.016 4.029 -0.013 RESID 47 (R): C 176.519 176.519 177.334 -0.815 RESID 47 (R): CA 59.291 59.291 59.130 0.161 RESID 47 (R): CB 29.692 29.692 29.727 -0.035 RESID 47 (R): H 8.580 8.580 8.585 -0.005 RESID 48 (D): N 114.579 114.579 116.910 -2.331 RESID 48 (D): HA 4.709 4.709 4.557 0.152 RESID 48 (D): C 176.519 176.519 176.785 -0.266 RESID 48 (D): CA 53.443 53.443 53.825 -0.383 RESID 48 (D): CB 40.432 40.432 40.443 -0.011 RESID 48 (D): H 7.884 7.884 8.156 -0.272 RESID 49 (G): N 107.958 107.958 108.582 -0.624 RESID 49 (G): C 174.547 174.547 174.749 -0.202 RESID 49 (G): CA 45.264 45.264 45.293 -0.029 RESID 49 (G): H 7.838 7.838 8.163 -0.325 RESID 50 (T): N 118.527 118.527 117.872 0.655 RESID 50 (T): HA 4.100 4.100 4.347 -0.247 RESID 50 (T): C 173.339 173.339 173.961 -0.622 RESID 50 (T): CA 63.381 63.381 62.462 0.919 RESID 50 (T): CB 68.781 68.781 69.064 -0.283 RESID 50 (T): H 7.783 7.783 8.360 -0.577 RESID 51 (K): N 125.284 125.284 130.423 -5.139 RESID 51 (K): HA 5.071 5.071 4.339 0.732 RESID 51 (K): C 176.137 176.137 176.082 0.055 RESID 51 (K): CA 55.087 55.087 56.536 -1.449 RESID 51 (K): CB 33.324 33.324 32.432 0.892 RESID 51 (K): H 8.569 8.569 8.674 -0.105 RESID 52 (I): N 123.781 123.781 123.801 -0.020 RESID 52 (I): HA 4.172 4.172 4.471 -0.299 RESID 52 (I): C 174.730 174.730 174.544 0.186 RESID 52 (I): CA 59.559 59.559 59.625 -0.066 RESID 52 (I): CB 41.853 41.853 40.191 1.663 RESID 52 (I): H 8.887 8.887 8.644 0.243 RESID 53 (I): N 128.421 128.421 125.899 2.522 RESID 53 (I): HA 4.081 4.081 4.276 -0.195 RESID 53 (I): C 176.412 176.412 175.617 0.795 RESID 53 (I): CA 60.476 60.476 60.398 0.078 RESID 53 (I): CB 37.431 37.431 39.679 -2.248 RESID 53 (I): H 8.567 8.567 8.530 0.037 RESID 54 (M): N 126.582 126.582 127.550 -0.968 RESID 54 (M): HA 4.282 4.282 4.243 0.039 RESID 54 (M): C 174.547 174.547 175.443 -0.896 RESID 54 (M): CA 56.424 56.424 55.505 0.919 RESID 54 (M): CB 31.587 31.587 30.294 1.293 RESID 54 (M): H 8.886 8.886 8.852 0.034 RESID 55 (K): N 106.838 106.838 126.715 -19.877 RESID 55 (K): HA 4.704 4.704 4.176 0.528 RESID 55 (K): C 175.051 175.051 178.381 -3.330 RESID 55 (K): CA 55.431 55.431 59.197 -3.766 RESID 55 (K): CB 34.193 34.193 32.543 1.650 RESID 55 (K): H 8.559 8.559 8.549 0.010 RESID 56 (G): N 113.486 113.486 107.416 6.070 RESID 56 (G): C 181.029 181.029 174.208 6.821 RESID 56 (G): CA 44.461 44.461 44.598 -0.137 RESID 56 (G): H 9.317 9.317 8.631 0.686 RESID 57 (N): N 112.557 112.557 118.521 -5.964 RESID 57 (N): HA 4.730 4.730 4.472 0.258 RESID 57 (N): C 177.023 177.023 175.695 1.328 RESID 57 (N): CA 53.978 53.978 54.567 -0.589 RESID 57 (N): CB 37.273 37.273 38.955 -1.682 RESID 57 (N): H 8.732 8.732 8.417 0.315 RESID 58 (E): N 123.440 123.440 119.882 3.558 RESID 58 (E): HA 4.374 4.374 4.508 -0.134 RESID 58 (E): C 176.244 176.244 177.341 -1.097 RESID 58 (E): CA 54.743 54.743 55.600 -0.857 RESID 58 (E): CB 27.797 27.797 27.927 -0.130 RESID 58 (E): H 9.124 9.124 8.318 0.806 RESID 59 (I): N 120.912 120.912 118.905 2.007 RESID 59 (I): HA 3.627 3.627 4.001 -0.374 RESID 59 (I): C 177.360 177.360 176.607 0.753 RESID 59 (I): CA 64.833 64.833 63.407 1.426 RESID 59 (I): CB 37.826 37.826 37.879 -0.053 RESID 59 (I): H 7.703 7.703 7.832 -0.129 RESID 60 (F): N 119.669 119.669 119.921 -0.252 RESID 60 (F): HA 4.483 4.483 4.712 -0.229 RESID 60 (F): C 178.889 178.889 177.223 1.666 RESID 60 (F): CA 60.514 60.514 60.844 -0.331 RESID 60 (F): CB 38.063 38.063 38.363 -0.300 RESID 60 (F): H 7.934 7.934 8.073 -0.139 RESID 61 (R): N 119.587 119.587 118.085 1.502 RESID 61 (R): HA 4.037 4.037 4.013 0.024 RESID 61 (R): C 180.051 180.051 178.477 1.574 RESID 61 (R): CA 58.832 58.832 58.309 0.523 RESID 61 (R): CB 31.597 31.597 29.134 2.463 RESID 61 (R): H 8.133 8.133 7.665 0.468 RESID 62 (L): N 121.008 121.008 120.265 0.743 RESID 62 (L): CA 57.227 57.227 57.539 -0.312 RESID 62 (L): CB 41.236 41.236 42.108 -0.872 RESID 62 (L): H 8.517 8.517 7.800 0.717 RESID 70 (H): C 177.253 177.253 173.412 3.841 RESID 71 (S): N 121.301 121.301 115.866 5.435 RESID 71 (S): C 173.461 173.461 174.682 -1.221 RESID 71 (S): CA 58.259 58.259 57.755 0.504 RESID 71 (S): H 8.652 8.652 7.841 0.811 RESID 72 (E): N 122.601 122.601 121.477 1.124 RESID 72 (E): C 176.916 176.916 176.892 0.024 RESID 72 (E): CA 54.781 54.781 57.715 -2.933 RESID 72 (E): CB 30.008 30.008 29.914 0.094 RESID 72 (E): H 8.705 8.705 8.680 0.025 RESID 73 (G): N 110.370 110.370 106.724 3.646 RESID 73 (G): C 173.736 173.736 173.215 0.521 RESID 73 (G): CA 45.264 45.264 45.018 0.246 RESID 73 (G): H 8.441 8.441 7.723 0.718 N HA C CA CB H RESID 3 (M): -3.559 ----- ----- 0.919 ----- 0.154 RESID 4 (S): 8.395 ----- 1.182 1.062 ----- 0.465 RESID 5 (N): -4.362 ----- ----- -1.561 ----- 0.338 RESID 6 (V): -0.011 ----- 0.126 0.737 ----- -0.401 RESID 7 (V): 2.015 -0.036 0.446 3.389 -0.160 0.630 RESID 8 (K): 1.396 -0.077 -2.562 -0.075 2.238 -1.138 RESID 9 (T): 4.338 0.065 0.348 0.463 -0.019 0.145 RESID 10 (Y): 1.285 0.130 0.211 -0.953 -0.848 0.825 RESID 11 (D): -2.880 0.241 0.505 -0.880 1.390 0.075 RESID 12 (L): -1.972 0.369 0.509 -1.312 -1.828 0.499 RESID 13 (Q): -2.308 -0.153 -0.482 -0.011 -0.599 -0.178 RESID 14 (D): -0.516 -0.110 0.139 0.297 0.732 -0.165 RESID 15 (G): 0.721 ----- -0.547 -0.372 ----- 0.301 RESID 16 (S): -1.489 -0.135 -0.824 -0.152 -0.080 -0.817 RESID 17 (K): -2.604 0.159 0.160 -0.310 1.549 1.256 RESID 18 (V): -5.018 0.201 8.064 -3.245 1.401 0.374 RESID 19 (H): 6.015 0.006 1.194 -0.043 0.470 0.032 RESID 20 (V): 0.449 -0.147 2.563 2.258 -1.006 1.487 RESID 21 (F): 1.431 0.307 0.730 0.935 0.905 0.682 RESID 22 (K): 1.343 -0.237 -0.720 0.899 0.482 -0.601 RESID 23 (D): -2.512 -0.181 -0.237 -0.595 -0.545 -0.201 RESID 24 (G): 1.342 ----- -0.243 -0.532 ----- 0.762 RESID 25 (K): -2.868 0.028 -0.663 -0.651 0.570 -0.272 RESID 26 (M): -3.755 1.366 -0.666 -0.571 1.441 -0.141 RESID 27 (G): -1.151 ----- 10.799 -0.556 ----- 0.777 RESID 28 (M): -5.160 0.605 -0.858 -1.609 -1.171 -0.185 RESID 29 (E): -1.321 0.298 -0.229 0.028 4.532 0.917 RESID 30 (N): -0.446 -0.066 0.322 -1.400 -1.127 1.006 RESID 31 (K): -4.698 -0.218 -0.619 0.280 0.143 -0.211 RESID 32 (F): -1.906 0.308 0.365 -0.866 0.586 -0.252 RESID 33 (G): 1.756 ----- -0.283 0.197 ----- 0.434 RESID 34 (K): -0.064 -0.048 1.051 -0.970 -1.867 -0.046 RESID 35 (S): 2.648 0.047 0.208 0.906 -0.734 0.263 RESID 36 (M): -3.062 0.106 -0.965 -0.013 0.367 -0.066 RESID 37 (N): -2.535 0.139 1.136 0.551 2.491 0.116 RESID 38 (M): -4.500 -0.311 ----- 1.461 5.109 0.077 RESID 39 (P): ----- 0.091 -0.632 -0.703 0.149 ----- RESID 40 (E): -2.683 -0.625 0.822 1.445 1.275 -0.412 RESID 41 (G): -1.647 ----- -0.356 -0.423 ----- 0.853 RESID 42 (K): -3.889 -0.022 -1.004 -0.074 1.663 -0.705 RESID 43 (V): 1.458 0.286 -0.241 -0.686 0.756 0.221 RESID 44 (M): 0.033 -0.249 -1.208 -0.998 -0.695 0.304 RESID 45 (E): -1.526 -0.008 -0.164 1.072 -0.359 -0.106 RESID 46 (T): -0.825 -0.300 -0.417 0.189 -0.742 0.863 RESID 47 (R): -3.060 -0.013 -0.815 0.161 -0.035 -0.005 RESID 48 (D): -2.331 0.152 -0.266 -0.383 -0.011 -0.272 RESID 49 (G): -0.624 ----- -0.202 -0.029 ----- -0.325 RESID 50 (T): 0.655 -0.247 -0.622 0.919 -0.283 -0.577 RESID 51 (K): -5.139 0.732 0.055 -1.449 0.892 -0.105 RESID 52 (I): -0.020 -0.299 0.186 -0.066 1.663 0.243 RESID 53 (I): 2.522 -0.195 0.795 0.078 -2.248 0.037 RESID 54 (M): -0.968 0.039 -0.896 0.919 1.293 0.034 RESID 55 (K): -19.877 0.528 -3.330 -3.766 1.650 0.010 RESID 56 (G): 6.070 ----- 6.821 -0.137 ----- 0.686 RESID 57 (N): -5.964 0.258 1.328 -0.589 -1.682 0.315 RESID 58 (E): 3.558 -0.134 -1.097 -0.857 -0.130 0.806 RESID 59 (I): 2.007 -0.374 0.753 1.426 -0.053 -0.129 RESID 60 (F): -0.252 -0.229 1.666 -0.331 -0.300 -0.139 RESID 61 (R): 1.502 0.024 1.574 0.523 2.463 0.468 RESID 62 (L): 0.743 ----- ----- -0.312 -0.872 0.717 RESID 70 (H): ----- ----- 3.841 ----- ----- ----- RESID 71 (S): 5.435 ----- -1.221 0.504 ----- 0.811 RESID 72 (E): 1.124 ----- 0.024 -2.933 0.094 0.025 RESID 73 (G): 3.646 ----- 0.521 0.246 ----- 0.718 DATA CS_STAT_INFO N RMS: 3.982 ppm Count: 63 Average Difference: 0.817 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 64 Average Difference: -0.083 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 2.222 ppm Count: 60 Average Difference: -0.435 +/- 2.197 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 64 Average Difference: 0.129 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 50 Average Difference: -0.378 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 63 Average Difference: -0.179 +/- 0.514 ppm